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 2i1n_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXMFKY EEIVLERGNS GLGFSIAGGI DATA SEQUENCE DNPHVPDDPG IFITKIIPGG AAAMDGRLGV NDCVLRVNEV DVSEVVHSRA DATA SEQUENCE VEALKEAGPV VRLVVRRRQP PPEETSV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.542 174.600 -0.097 0.000 1.055 0 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 0 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 127 F N 0.149 120.083 119.950 -0.026 0.000 2.538 127 F HA 0.802 5.328 4.527 -0.001 0.000 0.325 127 F C -0.163 175.560 175.800 -0.128 0.000 1.066 127 F CA -0.545 57.387 58.000 -0.113 0.000 0.946 127 F CB 1.944 40.835 39.000 -0.180 0.000 1.199 127 F HN 0.338 nan 8.300 nan 0.000 0.473 128 K N 1.457 121.825 120.400 -0.054 0.000 2.259 128 K HA 0.637 4.957 4.320 -0.001 0.000 0.249 128 K C -1.827 174.630 176.600 -0.238 0.000 0.942 128 K CA -0.699 55.565 56.287 -0.040 0.000 0.816 128 K CB 1.167 33.657 32.500 -0.017 0.000 1.155 128 K HN 0.529 nan 8.250 nan 0.000 0.428 129 Y N 0.995 121.327 120.300 0.054 0.000 2.446 129 Y HA 0.576 5.126 4.550 -0.001 0.000 0.338 129 Y C 0.404 176.312 175.900 0.015 0.000 1.055 129 Y CA -0.770 57.348 58.100 0.031 0.000 1.101 129 Y CB 2.091 40.562 38.460 0.018 0.000 1.221 129 Y HN 0.774 nan 8.280 nan 0.000 0.460 130 E N 1.421 121.699 120.200 0.131 0.000 2.343 130 E HA 0.237 4.586 4.350 -0.001 0.000 0.278 130 E C -1.742 174.889 176.600 0.052 0.000 0.910 130 E CA -0.771 55.670 56.400 0.068 0.000 0.757 130 E CB 1.721 31.435 29.700 0.024 0.000 1.218 130 E HN 0.740 nan 8.360 nan 0.000 0.435 131 E N 4.630 124.852 120.200 0.037 0.000 2.174 131 E HA 0.360 4.710 4.350 -0.001 0.000 0.282 131 E C -0.915 175.690 176.600 0.009 0.000 0.992 131 E CA -0.460 55.953 56.400 0.022 0.000 0.803 131 E CB 0.871 30.583 29.700 0.020 0.000 1.090 131 E HN 0.424 nan 8.360 nan 0.000 0.396 132 I N 4.532 125.102 120.570 -0.000 0.000 2.433 132 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 132 I C -0.852 175.268 176.117 0.005 0.000 1.001 132 I CA -1.048 60.248 61.300 -0.007 0.000 1.119 132 I CB 1.973 39.954 38.000 -0.032 0.000 1.289 132 I HN 0.276 nan 8.210 nan 0.000 0.438 133 V N 7.311 127.232 119.914 0.011 0.000 2.448 133 V HA 0.505 4.625 4.120 -0.001 0.000 0.295 133 V C -0.240 175.869 176.094 0.025 0.000 1.025 133 V CA -0.536 61.775 62.300 0.019 0.000 0.859 133 V CB 1.840 33.672 31.823 0.015 0.000 0.988 133 V HN 0.474 nan 8.190 nan 0.000 0.431 134 L N 3.780 125.026 121.223 0.038 0.000 2.362 134 L HA 0.568 4.908 4.340 -0.001 0.000 0.275 134 L C 0.016 176.910 176.870 0.041 0.000 0.998 134 L CA -0.568 54.301 54.840 0.049 0.000 0.820 134 L CB 2.409 44.521 42.059 0.087 0.000 1.270 134 L HN 0.605 nan 8.230 nan 0.000 0.415 135 E N 3.278 123.497 120.200 0.032 0.000 2.223 135 E HA 0.172 4.522 4.350 -0.001 0.000 0.282 135 E C -0.307 176.309 176.600 0.026 0.000 1.046 135 E CA -0.420 55.994 56.400 0.024 0.000 0.857 135 E CB 1.392 31.102 29.700 0.018 0.000 1.055 135 E HN 0.328 nan 8.360 nan 0.000 0.409 136 R N 2.194 122.706 120.500 0.020 0.000 2.590 136 R HA 0.128 4.468 4.340 -0.001 0.000 0.274 136 R C 0.250 176.554 176.300 0.008 0.000 1.061 136 R CA 0.084 56.192 56.100 0.012 0.000 1.081 136 R CB 0.540 30.840 30.300 0.000 0.000 0.984 136 R HN 0.615 nan 8.270 nan 0.000 0.448 137 G N 1.567 110.370 108.800 0.005 0.000 2.568 137 G HA2 0.007 3.966 3.960 -0.001 0.000 0.293 137 G HA3 0.007 3.966 3.960 -0.001 0.000 0.293 137 G C 0.368 175.265 174.900 -0.006 0.000 1.347 137 G CA -0.573 44.529 45.100 0.002 0.000 1.039 137 G HN 0.682 nan 8.290 nan 0.000 0.523 138 N N -0.327 118.370 118.700 -0.005 0.000 2.166 138 N HA -0.098 4.642 4.740 -0.001 0.000 0.186 138 N C 1.976 177.478 175.510 -0.014 0.000 1.019 138 N CA 1.260 54.305 53.050 -0.008 0.000 0.856 138 N CB 0.034 38.518 38.487 -0.005 0.000 0.993 138 N HN 0.274 nan 8.380 nan 0.000 0.426 139 S N -0.304 115.387 115.700 -0.016 0.000 2.597 139 S HA 0.401 4.871 4.470 -0.001 0.000 0.224 139 S C 1.040 175.615 174.600 -0.042 0.000 0.955 139 S CA 0.168 58.353 58.200 -0.025 0.000 0.933 139 S CB 0.636 63.825 63.200 -0.019 0.000 0.788 139 S HN 0.645 nan 8.310 nan 0.000 0.488 140 G N 1.505 110.280 108.800 -0.043 0.000 2.464 140 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 140 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 140 G C 0.112 174.977 174.900 -0.059 0.000 1.186 140 G CA -0.311 44.748 45.100 -0.068 0.000 1.010 140 G HN 0.265 nan 8.290 nan 0.000 0.585 141 L N 1.731 122.884 121.223 -0.116 0.000 2.554 141 L HA 0.454 4.794 4.340 -0.001 0.000 0.225 141 L C 2.066 178.960 176.870 0.040 0.000 1.104 141 L CA 0.893 55.703 54.840 -0.050 0.000 0.866 141 L CB 0.051 42.020 42.059 -0.150 0.000 1.047 141 L HN 2.180 nan 8.230 nan 0.000 0.468 142 G N 1.369 110.143 108.800 -0.044 0.000 2.225 142 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.264 142 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.264 142 G C -0.121 174.881 174.900 0.171 0.000 1.060 142 G CA 0.421 45.550 45.100 0.048 0.000 0.833 142 G HN 0.384 nan 8.290 nan 0.000 0.498 143 F N -1.867 118.084 119.950 0.002 0.000 2.662 143 F HA 0.877 5.404 4.527 -0.001 0.000 0.312 143 F C -0.261 175.542 175.800 0.004 0.000 1.113 143 F CA -1.269 56.733 58.000 0.004 0.000 0.951 143 F CB 0.959 39.960 39.000 0.003 0.000 1.344 143 F HN 0.100 nan 8.300 nan 0.000 0.462 144 S N 1.479 117.329 115.700 0.251 0.000 2.532 144 S HA 0.829 5.298 4.470 -0.001 0.000 0.301 144 S C -0.664 174.068 174.600 0.220 0.000 1.083 144 S CA -0.738 57.542 58.200 0.134 0.000 1.025 144 S CB 1.602 64.858 63.200 0.092 0.000 1.056 144 S HN 0.750 nan 8.310 nan 0.000 0.494 145 I N -0.469 120.190 120.570 0.148 0.000 2.646 145 I HA 0.995 5.164 4.170 -0.001 0.000 0.299 145 I C -0.457 175.778 176.117 0.195 0.000 1.036 145 I CA -1.148 60.243 61.300 0.153 0.000 1.074 145 I CB 1.833 39.895 38.000 0.103 0.000 1.258 145 I HN 0.632 nan 8.210 nan 0.000 0.430 146 A N 3.262 126.157 122.820 0.126 0.000 2.430 146 A HA 1.046 5.366 4.320 -0.001 0.000 0.300 146 A C 0.101 177.826 177.584 0.235 0.000 1.124 146 A CA -0.227 51.904 52.037 0.156 0.000 0.766 146 A CB 1.100 20.023 19.000 -0.127 0.000 1.328 146 A HN 1.968 nan 8.150 nan 0.000 0.424 147 G N -1.107 107.883 108.800 0.317 0.000 2.466 147 G HA2 0.622 4.582 3.960 -0.001 0.000 0.316 147 G HA3 0.622 4.582 3.960 -0.001 0.000 0.316 147 G C 0.679 175.769 174.900 0.316 0.000 1.270 147 G CA 0.460 45.762 45.100 0.337 0.000 0.982 147 G HN 3.081 nan 8.290 nan 0.000 0.506 148 G N -2.115 106.810 108.800 0.209 0.000 2.484 148 G HA2 0.397 4.357 3.960 -0.001 0.000 0.685 148 G HA3 0.397 4.357 3.960 -0.001 0.000 0.685 148 G C 0.851 175.823 174.900 0.119 0.000 1.294 148 G CA 0.295 45.484 45.100 0.148 0.000 0.879 148 G HN 2.306 nan 8.290 nan 0.000 0.646 149 I N -1.801 118.818 120.570 0.082 0.000 2.756 149 I HA 0.060 4.229 4.170 -0.001 0.000 0.262 149 I C 1.598 177.751 176.117 0.060 0.000 1.225 149 I CA 1.946 63.285 61.300 0.064 0.000 1.472 149 I CB -0.217 37.809 38.000 0.044 0.000 1.094 149 I HN 0.465 nan 8.210 nan 0.000 0.454 150 D N 0.193 120.634 120.400 0.068 0.000 2.349 150 D HA -0.027 4.612 4.640 -0.001 0.000 0.214 150 D C 0.262 176.592 176.300 0.049 0.000 1.063 150 D CA 0.050 54.083 54.000 0.054 0.000 0.847 150 D CB -0.235 40.596 40.800 0.051 0.000 0.933 150 D HN 0.395 nan 8.370 nan 0.000 0.513 151 N N 0.408 119.149 118.700 0.067 0.000 2.805 151 N HA 0.206 4.946 4.740 -0.001 0.000 0.216 151 N C -3.008 172.562 175.510 0.100 0.000 1.447 151 N CA -1.016 52.066 53.050 0.053 0.000 0.785 151 N CB 0.930 39.416 38.487 -0.002 0.000 1.458 151 N HN -0.199 nan 8.380 nan 0.000 0.547 152 P HA 0.050 nan 4.420 nan 0.000 0.265 152 P C 0.494 177.891 177.300 0.162 0.000 1.193 152 P CA 0.223 63.410 63.100 0.145 0.000 0.765 152 P CB 0.780 32.539 31.700 0.098 0.000 0.823 153 H N 2.792 121.932 119.070 0.117 0.000 2.403 153 H HA 0.089 4.645 4.556 -0.000 0.000 0.298 153 H C 0.039 175.323 175.328 -0.074 0.000 1.059 153 H CA 1.156 57.226 56.048 0.038 0.000 1.363 153 H CB 0.241 30.068 29.762 0.107 0.000 1.410 153 H HN 0.081 nan 8.280 nan 0.000 0.528 154 V N 2.605 122.461 119.914 -0.096 0.000 2.495 154 V HA 0.302 4.421 4.120 -0.001 0.000 0.298 154 V C -2.292 173.783 176.094 -0.031 0.000 1.031 154 V CA -2.160 60.041 62.300 -0.165 0.000 0.871 154 V CB 1.679 33.375 31.823 -0.211 0.000 0.988 154 V HN 0.199 nan 8.190 nan 0.000 0.432 155 P HA 0.050 nan 4.420 nan 0.000 0.260 155 P C 0.253 177.560 177.300 0.013 0.000 1.172 155 P CA 0.774 63.868 63.100 -0.010 0.000 0.760 155 P CB 0.161 31.848 31.700 -0.023 0.000 0.773 156 D N 0.284 120.700 120.400 0.028 0.000 3.041 156 D HA -0.178 4.462 4.640 -0.001 0.000 0.220 156 D C -0.587 175.745 176.300 0.053 0.000 1.157 156 D CA 1.195 55.215 54.000 0.034 0.000 0.876 156 D CB -1.167 39.647 40.800 0.023 0.000 1.107 156 D HN 0.421 nan 8.370 nan 0.000 0.422 157 D N -0.812 119.638 120.400 0.084 0.000 2.593 157 D HA 0.237 4.877 4.640 -0.001 0.000 0.251 157 D C -1.887 174.511 176.300 0.163 0.000 1.140 157 D CA -1.464 52.614 54.000 0.129 0.000 0.855 157 D CB 1.895 42.813 40.800 0.196 0.000 1.267 157 D HN -0.055 nan 8.370 nan 0.000 0.532 158 P HA 0.138 nan 4.420 nan 0.000 0.249 158 P C 0.747 178.100 177.300 0.087 0.000 1.229 158 P CA -0.084 63.073 63.100 0.095 0.000 0.788 158 P CB 0.316 32.044 31.700 0.047 0.000 1.072 159 G N 1.182 110.035 108.800 0.088 0.000 2.554 159 G HA2 0.266 4.225 3.960 -0.001 0.000 0.238 159 G HA3 0.266 4.225 3.960 -0.001 0.000 0.238 159 G C -0.011 174.763 174.900 -0.209 0.000 1.259 159 G CA -0.340 44.643 45.100 -0.195 0.000 0.843 159 G HN -0.002 nan 8.290 nan 0.000 0.582 160 I N 1.310 121.680 120.570 -0.332 0.000 2.325 160 I HA 0.331 4.501 4.170 -0.001 0.000 0.291 160 I C -0.588 175.298 176.117 -0.384 0.000 1.019 160 I CA -0.325 60.859 61.300 -0.193 0.000 1.302 160 I CB 0.435 38.363 38.000 -0.120 0.000 1.401 160 I HN 0.169 nan 8.210 nan 0.000 0.485 161 F N 5.545 125.482 119.950 -0.022 0.000 2.508 161 F HA 0.473 5.000 4.527 -0.000 0.000 0.325 161 F C 0.418 176.173 175.800 -0.075 0.000 1.090 161 F CA -0.974 56.994 58.000 -0.053 0.000 0.945 161 F CB 1.596 40.558 39.000 -0.063 0.000 1.156 161 F HN 0.135 nan 8.300 nan 0.000 0.463 162 I N 2.057 122.701 120.570 0.123 0.000 2.452 162 I HA 0.078 4.248 4.170 -0.001 0.000 0.287 162 I C 1.242 177.405 176.117 0.076 0.000 1.079 162 I CA 0.195 61.540 61.300 0.074 0.000 1.387 162 I CB 0.576 38.547 38.000 -0.048 0.000 1.404 162 I HN 0.792 nan 8.210 nan 0.000 0.522 163 T N 2.418 117.016 114.554 0.073 0.000 2.990 163 T HA 0.207 4.556 4.350 -0.001 0.000 0.250 163 T C 0.607 175.349 174.700 0.071 0.000 1.041 163 T CA -0.088 62.043 62.100 0.051 0.000 1.010 163 T CB 0.674 69.554 68.868 0.020 0.000 1.003 163 T HN 0.541 nan 8.240 nan 0.000 0.499 164 K N 0.285 120.744 120.400 0.097 0.000 2.557 164 K HA 0.614 4.934 4.320 -0.001 0.000 0.257 164 K C -2.231 174.447 176.600 0.131 0.000 0.933 164 K CA -0.816 55.527 56.287 0.094 0.000 0.820 164 K CB 2.021 34.571 32.500 0.083 0.000 1.330 164 K HN 0.181 nan 8.250 nan 0.000 0.432 165 I N 6.211 126.840 120.570 0.098 0.000 2.468 165 I HA 0.344 4.514 4.170 -0.001 0.000 0.285 165 I C -0.143 176.023 176.117 0.081 0.000 1.039 165 I CA -0.948 60.419 61.300 0.112 0.000 1.074 165 I CB 1.529 39.567 38.000 0.065 0.000 1.228 165 I HN 0.535 nan 8.210 nan 0.000 0.436 166 I N 4.523 125.144 120.570 0.084 0.000 2.428 166 I HA 0.620 4.790 4.170 -0.001 0.000 0.296 166 I C -2.450 173.695 176.117 0.046 0.000 0.985 166 I CA -2.246 59.087 61.300 0.055 0.000 1.260 166 I CB 0.743 38.769 38.000 0.045 0.000 1.389 166 I HN 0.229 nan 8.210 nan 0.000 0.484 167 P HA 0.168 nan 4.420 nan 0.000 0.266 167 P C 0.789 178.105 177.300 0.026 0.000 1.195 167 P CA 0.859 63.975 63.100 0.028 0.000 0.768 167 P CB 0.795 32.508 31.700 0.021 0.000 0.838 168 G N 1.264 110.079 108.800 0.025 0.000 2.217 168 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.246 168 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.246 168 G C 0.598 175.513 174.900 0.026 0.000 0.990 168 G CA -0.132 44.981 45.100 0.022 0.000 0.627 168 G HN 0.910 nan 8.290 nan 0.000 0.522 169 G N -0.872 107.950 108.800 0.037 0.000 2.547 169 G HA2 0.703 4.663 3.960 -0.001 0.000 0.291 169 G HA3 0.703 4.663 3.960 -0.001 0.000 0.291 169 G C 1.244 176.178 174.900 0.056 0.000 1.211 169 G CA 0.817 45.944 45.100 0.045 0.000 0.950 169 G HN 1.200 nan 8.290 nan 0.000 0.504 170 A N 0.088 122.947 122.820 0.066 0.000 1.902 170 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 170 A C 2.721 180.355 177.584 0.084 0.000 1.181 170 A CA 2.562 54.640 52.037 0.068 0.000 0.623 170 A CB -0.874 18.169 19.000 0.071 0.000 0.818 170 A HN 1.260 nan 8.150 nan 0.000 0.443 171 A N -0.148 122.754 122.820 0.136 0.000 1.902 171 A HA 0.160 4.480 4.320 -0.001 0.000 0.217 171 A C 2.521 180.137 177.584 0.053 0.000 1.181 171 A CA 2.142 54.243 52.037 0.107 0.000 0.623 171 A CB -1.058 18.045 19.000 0.170 0.000 0.818 171 A HN 1.069 nan 8.150 nan 0.000 0.443 172 A N -0.561 122.296 122.820 0.062 0.000 1.902 172 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 172 A C 2.270 179.870 177.584 0.027 0.000 1.181 172 A CA 1.879 53.938 52.037 0.038 0.000 0.623 172 A CB -0.534 18.490 19.000 0.041 0.000 0.818 172 A HN 0.536 nan 8.150 nan 0.000 0.443 173 M N -1.124 118.494 119.600 0.031 0.000 2.254 173 M HA -0.116 4.363 4.480 -0.001 0.000 0.265 173 M C 1.893 178.204 176.300 0.018 0.000 1.066 173 M CA 1.852 57.165 55.300 0.023 0.000 1.123 173 M CB -0.450 32.164 32.600 0.023 0.000 1.388 173 M HN 0.591 nan 8.290 nan 0.000 0.425 174 D N -0.402 120.011 120.400 0.020 0.000 2.117 174 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 174 D C 1.520 177.823 176.300 0.005 0.000 0.987 174 D CA 2.177 56.184 54.000 0.013 0.000 0.829 174 D CB 0.054 40.863 40.800 0.015 0.000 0.961 174 D HN 0.456 nan 8.370 nan 0.000 0.460 175 G N -0.509 108.292 108.800 0.002 0.000 2.217 175 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.246 175 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.246 175 G C 1.353 176.246 174.900 -0.013 0.000 0.990 175 G CA 0.434 45.532 45.100 -0.003 0.000 0.627 175 G HN 0.379 nan 8.290 nan 0.000 0.522 176 R N -0.896 119.591 120.500 -0.020 0.000 2.128 176 R HA 0.375 4.714 4.340 -0.001 0.000 0.211 176 R C 1.234 177.505 176.300 -0.048 0.000 1.067 176 R CA 0.213 56.296 56.100 -0.028 0.000 1.010 176 R CB 0.058 30.343 30.300 -0.024 0.000 0.922 176 R HN 0.358 nan 8.270 nan 0.000 0.457 177 L N 0.949 122.128 121.223 -0.075 0.000 2.456 177 L HA 0.257 4.597 4.340 -0.001 0.000 0.272 177 L C 0.079 176.895 176.870 -0.090 0.000 1.189 177 L CA 0.631 55.396 54.840 -0.124 0.000 0.846 177 L CB 1.122 43.045 42.059 -0.226 0.000 1.111 177 L HN 0.116 nan 8.230 nan 0.000 0.475 178 G N 3.423 112.172 108.800 -0.084 0.000 2.563 178 G HA2 0.535 4.494 3.960 -0.001 0.000 0.302 178 G HA3 0.535 4.494 3.960 -0.001 0.000 0.302 178 G C -1.329 173.552 174.900 -0.031 0.000 1.301 178 G CA -0.733 44.340 45.100 -0.044 0.000 0.965 178 G HN 0.522 nan 8.290 nan 0.000 0.480 179 V N 2.304 122.217 119.914 -0.002 0.000 2.694 179 V HA 0.059 4.179 4.120 -0.001 0.000 0.306 179 V C 0.918 177.044 176.094 0.053 0.000 1.054 179 V CA 0.699 63.016 62.300 0.027 0.000 1.161 179 V CB 0.883 32.727 31.823 0.036 0.000 0.916 179 V HN 0.999 nan 8.190 nan 0.000 0.490 180 N N 1.061 119.821 118.700 0.100 0.000 2.980 180 N HA -0.140 4.599 4.740 -0.001 0.000 0.219 180 N C 0.088 175.746 175.510 0.247 0.000 0.883 180 N CA 1.075 54.231 53.050 0.176 0.000 1.018 180 N CB -1.064 37.491 38.487 0.114 0.000 1.041 180 N HN 0.783 nan 8.380 nan 0.000 0.592 181 D N 0.712 121.185 120.400 0.121 0.000 2.423 181 D HA 0.101 4.741 4.640 -0.001 0.000 0.238 181 D C 0.561 176.895 176.300 0.056 0.000 1.142 181 D CA 0.213 54.251 54.000 0.063 0.000 0.884 181 D CB 0.793 41.565 40.800 -0.047 0.000 1.199 181 D HN 0.319 nan 8.370 nan 0.000 0.438 182 C N 2.936 122.202 119.300 -0.058 0.000 2.295 182 C HA 0.443 4.903 4.460 -0.001 0.000 0.331 182 C C -0.287 174.564 174.990 -0.231 0.000 1.280 182 C CA -0.560 58.255 59.018 -0.339 0.000 1.746 182 C CB -0.266 27.191 27.740 -0.472 0.000 2.328 182 C HN 0.289 nan 8.230 nan 0.000 0.521 183 V N 8.732 128.510 119.914 -0.227 0.000 2.406 183 V HA 0.225 4.344 4.120 -0.001 0.000 0.272 183 V C 0.668 176.691 176.094 -0.118 0.000 1.043 183 V CA 0.205 62.428 62.300 -0.128 0.000 0.915 183 V CB 1.263 33.042 31.823 -0.073 0.000 0.988 183 V HN 0.941 nan 8.190 nan 0.000 0.466 184 L N 3.889 125.074 121.223 -0.064 0.000 2.537 184 L HA 0.409 4.749 4.340 -0.001 0.000 0.224 184 L C 1.033 177.888 176.870 -0.025 0.000 1.065 184 L CA 0.397 55.212 54.840 -0.043 0.000 0.860 184 L CB 0.306 42.367 42.059 0.004 0.000 1.086 184 L HN 0.515 nan 8.230 nan 0.000 0.482 185 R N 0.005 120.497 120.500 -0.014 0.000 2.584 185 R HA 0.553 4.893 4.340 -0.001 0.000 0.276 185 R C -1.870 174.430 176.300 0.001 0.000 1.046 185 R CA -0.377 55.718 56.100 -0.008 0.000 0.906 185 R CB 2.779 33.077 30.300 -0.004 0.000 1.215 185 R HN -0.267 nan 8.270 nan 0.000 0.449 186 V N 5.797 125.712 119.914 0.002 0.000 2.380 186 V HA 0.268 4.387 4.120 -0.001 0.000 0.286 186 V C 0.134 176.233 176.094 0.008 0.000 1.015 186 V CA -0.760 61.548 62.300 0.014 0.000 0.834 186 V CB 1.134 32.967 31.823 0.016 0.000 1.009 186 V HN 0.984 nan 8.190 nan 0.000 0.428 187 N N 3.902 122.609 118.700 0.010 0.000 1.276 187 N HA -0.299 4.441 4.740 -0.001 0.000 0.137 187 N C 0.999 176.509 175.510 -0.000 0.000 0.642 187 N CA 2.270 55.324 53.050 0.005 0.000 0.986 187 N CB -0.334 38.156 38.487 0.004 0.000 1.277 187 N HN 0.822 nan 8.380 nan 0.000 0.495 188 E N 0.579 120.777 120.200 -0.003 0.000 2.463 188 E HA 0.201 4.551 4.350 -0.001 0.000 0.193 188 E C -0.483 176.113 176.600 -0.008 0.000 1.041 188 E CA -0.048 56.349 56.400 -0.006 0.000 0.879 188 E CB 0.474 30.170 29.700 -0.006 0.000 0.997 188 E HN 0.142 nan 8.360 nan 0.000 0.478 189 V N 2.493 122.403 119.914 -0.008 0.000 2.408 189 V HA 0.029 4.149 4.120 -0.001 0.000 0.267 189 V C 0.100 176.187 176.094 -0.013 0.000 1.047 189 V CA -0.665 61.629 62.300 -0.010 0.000 0.937 189 V CB 0.994 32.810 31.823 -0.011 0.000 0.999 189 V HN 0.064 nan 8.190 nan 0.000 0.472 190 D N 4.517 124.908 120.400 -0.014 0.000 2.371 190 D HA 0.129 4.769 4.640 -0.001 0.000 0.256 190 D C 0.566 176.853 176.300 -0.021 0.000 1.193 190 D CA -0.037 53.952 54.000 -0.018 0.000 0.881 190 D CB 1.558 42.348 40.800 -0.017 0.000 1.143 190 D HN 0.432 nan 8.370 nan 0.000 0.473 191 V N 1.675 121.572 119.914 -0.027 0.000 3.006 191 V HA 0.165 4.285 4.120 -0.001 0.000 0.357 191 V C 1.398 177.464 176.094 -0.046 0.000 1.377 191 V CA 0.384 62.662 62.300 -0.035 0.000 1.198 191 V CB -0.348 31.451 31.823 -0.041 0.000 1.216 191 V HN 0.467 nan 8.190 nan 0.000 0.520 192 S N 0.409 116.085 115.700 -0.039 0.000 2.406 192 S HA 0.091 4.560 4.470 -0.001 0.000 0.228 192 S C 0.785 175.365 174.600 -0.032 0.000 1.020 192 S CA 0.893 59.066 58.200 -0.045 0.000 0.965 192 S CB -0.299 62.881 63.200 -0.033 0.000 0.798 192 S HN 0.747 nan 8.310 nan 0.000 0.488 193 E N 1.244 121.433 120.200 -0.018 0.000 3.352 193 E HA 0.409 4.759 4.350 -0.001 0.000 0.254 193 E C -1.124 175.477 176.600 0.001 0.000 1.229 193 E CA -0.412 55.986 56.400 -0.004 0.000 0.949 193 E CB 1.691 31.391 29.700 -0.000 0.000 1.373 193 E HN 0.443 nan 8.360 nan 0.000 0.392 194 V N -1.794 118.122 119.914 0.003 0.000 3.102 194 V HA 0.642 4.762 4.120 -0.001 0.000 0.312 194 V C 0.464 176.574 176.094 0.026 0.000 1.135 194 V CA -1.108 61.196 62.300 0.007 0.000 1.022 194 V CB 1.486 33.305 31.823 -0.007 0.000 1.056 194 V HN 0.139 nan 8.190 nan 0.000 0.436 195 V N -0.550 119.384 119.914 0.033 0.000 3.051 195 V HA 0.282 4.402 4.120 -0.001 0.000 0.306 195 V C 1.499 177.639 176.094 0.077 0.000 1.083 195 V CA 0.827 63.164 62.300 0.061 0.000 1.104 195 V CB -0.031 31.824 31.823 0.054 0.000 1.027 195 V HN 1.126 nan 8.190 nan 0.000 0.483 196 H N 2.991 122.073 119.070 0.019 0.000 2.319 196 H HA -0.182 4.373 4.556 -0.001 0.000 0.297 196 H C 2.323 177.657 175.328 0.009 0.000 1.097 196 H CA 2.978 59.038 56.048 0.019 0.000 1.285 196 H CB -0.160 29.617 29.762 0.025 0.000 1.368 196 H HN 1.029 nan 8.280 nan 0.000 0.495 197 S N -0.389 115.372 115.700 0.100 0.000 2.419 197 S HA -0.232 4.238 4.470 -0.001 0.000 0.235 197 S C 2.238 176.825 174.600 -0.022 0.000 1.019 197 S CA 1.331 59.552 58.200 0.034 0.000 0.982 197 S CB -0.266 62.967 63.200 0.055 0.000 0.789 197 S HN 0.400 nan 8.310 nan 0.000 0.490 198 R N 2.214 122.703 120.500 -0.019 0.000 2.075 198 R HA 0.226 4.566 4.340 -0.001 0.000 0.232 198 R C 2.396 178.663 176.300 -0.055 0.000 1.126 198 R CA 1.549 57.632 56.100 -0.028 0.000 0.963 198 R CB -1.316 28.975 30.300 -0.014 0.000 0.858 198 R HN 0.444 nan 8.270 nan 0.000 0.435 199 A N -0.067 122.700 122.820 -0.088 0.000 1.883 199 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 199 A C 2.325 179.834 177.584 -0.127 0.000 1.186 199 A CA 1.863 53.833 52.037 -0.111 0.000 0.624 199 A CB -0.896 18.011 19.000 -0.155 0.000 0.822 199 A HN 0.182 nan 8.150 nan 0.000 0.444 200 V N 0.196 120.003 119.914 -0.179 0.000 2.287 200 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 200 V C 2.590 178.632 176.094 -0.087 0.000 1.053 200 V CA 2.492 64.705 62.300 -0.145 0.000 1.027 200 V CB -0.795 30.951 31.823 -0.128 0.000 0.646 200 V HN 0.807 nan 8.190 nan 0.000 0.447 201 E N 0.211 120.373 120.200 -0.063 0.000 2.085 201 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 201 E C 2.231 178.807 176.600 -0.040 0.000 0.994 201 E CA 1.473 57.847 56.400 -0.042 0.000 0.801 201 E CB -0.256 29.427 29.700 -0.029 0.000 0.743 201 E HN 0.557 nan 8.360 nan 0.000 0.453 202 A N 1.025 123.821 122.820 -0.040 0.000 1.908 202 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 202 A C 2.219 179.786 177.584 -0.028 0.000 1.181 202 A CA 1.403 53.423 52.037 -0.029 0.000 0.627 202 A CB -0.671 18.313 19.000 -0.026 0.000 0.818 202 A HN 0.328 nan 8.150 nan 0.000 0.445 203 L N -0.861 120.337 121.223 -0.042 0.000 2.056 203 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 203 L C 2.611 179.445 176.870 -0.059 0.000 1.078 203 L CA 1.807 56.619 54.840 -0.048 0.000 0.749 203 L CB -0.351 41.656 42.059 -0.087 0.000 0.901 203 L HN 0.458 nan 8.230 nan 0.000 0.433 204 K N 0.603 120.965 120.400 -0.064 0.000 2.097 204 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 204 K C 1.546 178.124 176.600 -0.036 0.000 1.049 204 K CA 1.463 57.717 56.287 -0.055 0.000 0.933 204 K CB 0.095 32.564 32.500 -0.051 0.000 0.717 204 K HN 0.345 nan 8.250 nan 0.000 0.442 205 E N -0.480 119.703 120.200 -0.029 0.000 2.489 205 E HA 0.032 4.381 4.350 -0.001 0.000 0.193 205 E C 0.996 177.587 176.600 -0.015 0.000 1.057 205 E CA 0.108 56.496 56.400 -0.020 0.000 0.866 205 E CB 0.500 30.189 29.700 -0.017 0.000 0.916 205 E HN 0.343 nan 8.360 nan 0.000 0.500 206 A N 1.321 124.132 122.820 -0.014 0.000 2.235 206 A HA 0.288 4.608 4.320 -0.001 0.000 0.208 206 A C 1.209 178.791 177.584 -0.002 0.000 1.172 206 A CA 0.737 52.771 52.037 -0.005 0.000 0.786 206 A CB -0.499 18.502 19.000 0.002 0.000 0.804 206 A HN 0.299 nan 8.150 nan 0.000 0.479 207 G N -0.449 108.347 108.800 -0.006 0.000 2.741 207 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.222 207 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.222 207 G C -1.182 173.718 174.900 -0.001 0.000 1.364 207 G CA -0.112 44.986 45.100 -0.004 0.000 0.866 207 G HN 0.215 nan 8.290 nan 0.000 0.555 208 P HA 0.160 nan 4.420 nan 0.000 0.225 208 P C 0.524 177.829 177.300 0.009 0.000 1.156 208 P CA 1.185 64.287 63.100 0.003 0.000 0.787 208 P CB 0.230 31.931 31.700 0.002 0.000 0.802 209 V N 1.268 121.188 119.914 0.010 0.000 2.407 209 V HA 0.241 4.361 4.120 -0.001 0.000 0.291 209 V C -0.153 175.952 176.094 0.018 0.000 1.018 209 V CA -0.772 61.537 62.300 0.015 0.000 0.842 209 V CB 2.343 34.173 31.823 0.011 0.000 0.996 209 V HN -0.282 nan 8.190 nan 0.000 0.426 210 V N 5.920 125.851 119.914 0.028 0.000 2.378 210 V HA 0.510 4.629 4.120 -0.001 0.000 0.288 210 V C 0.087 176.203 176.094 0.038 0.000 1.016 210 V CA -0.800 61.522 62.300 0.036 0.000 0.840 210 V CB 1.613 33.469 31.823 0.055 0.000 0.994 210 V HN 0.812 nan 8.190 nan 0.000 0.431 211 R N 5.497 126.014 120.500 0.028 0.000 2.207 211 R HA 0.672 5.012 4.340 -0.001 0.000 0.334 211 R C -1.177 175.137 176.300 0.023 0.000 1.013 211 R CA -0.476 55.638 56.100 0.022 0.000 0.858 211 R CB 1.221 31.529 30.300 0.014 0.000 1.094 211 R HN 0.578 nan 8.270 nan 0.000 0.457 212 L N 3.362 124.597 121.223 0.020 0.000 2.313 212 L HA 0.481 4.821 4.340 -0.001 0.000 0.283 212 L C -0.371 176.502 176.870 0.004 0.000 1.013 212 L CA -1.204 53.644 54.840 0.012 0.000 0.816 212 L CB 2.017 44.074 42.059 -0.004 0.000 1.236 212 L HN 0.278 nan 8.230 nan 0.000 0.419 213 V N 4.189 124.109 119.914 0.009 0.000 2.370 213 V HA 0.474 4.594 4.120 -0.001 0.000 0.279 213 V C 0.107 176.215 176.094 0.024 0.000 1.029 213 V CA -0.551 61.766 62.300 0.029 0.000 0.870 213 V CB 1.766 33.613 31.823 0.040 0.000 0.984 213 V HN 0.556 nan 8.190 nan 0.000 0.451 214 V N 3.185 123.115 119.914 0.027 0.000 3.001 214 V HA 0.784 4.904 4.120 -0.001 0.000 0.314 214 V C -0.607 175.469 176.094 -0.031 0.000 1.099 214 V CA -1.063 61.225 62.300 -0.021 0.000 0.989 214 V CB 2.156 33.937 31.823 -0.070 0.000 1.040 214 V HN 0.863 nan 8.190 nan 0.000 0.434 215 R N 1.987 122.418 120.500 -0.114 0.000 2.621 215 R HA 0.794 5.134 4.340 -0.001 0.000 0.292 215 R C -0.754 175.498 176.300 -0.080 0.000 0.969 215 R CA -0.704 55.236 56.100 -0.267 0.000 0.887 215 R CB 2.007 32.073 30.300 -0.391 0.000 1.180 215 R HN 1.120 nan 8.270 nan 0.000 0.450 216 R N 2.026 122.508 120.500 -0.030 0.000 2.764 216 R HA 0.496 4.835 4.340 -0.001 0.000 0.270 216 R C -0.945 175.393 176.300 0.064 0.000 1.014 216 R CA -1.163 54.988 56.100 0.086 0.000 0.904 216 R CB 0.971 31.282 30.300 0.018 0.000 1.236 216 R HN 0.329 nan 8.270 nan 0.000 0.466 217 R N 0.807 121.274 120.500 -0.055 0.000 2.585 217 R HA 0.000 4.340 4.340 -0.001 0.000 0.275 217 R C -0.623 175.549 176.300 -0.213 0.000 1.018 217 R CA 0.257 56.135 56.100 -0.371 0.000 1.072 217 R CB 1.008 31.096 30.300 -0.353 0.000 0.953 217 R HN 0.645 nan 8.270 nan 0.000 0.419 218 Q N 4.269 123.929 119.800 -0.233 0.000 3.412 218 Q HA 0.317 4.657 4.340 -0.001 0.000 0.219 218 Q C -2.630 173.302 176.000 -0.113 0.000 0.913 218 Q CA -1.600 54.126 55.803 -0.130 0.000 0.722 218 Q CB 1.519 30.212 28.738 -0.075 0.000 1.385 218 Q HN 0.535 nan 8.270 nan 0.000 0.461 219 P HA 0.683 nan 4.420 nan 0.000 0.287 219 P C -2.754 174.484 177.300 -0.104 0.000 1.292 219 P CA -2.074 60.977 63.100 -0.082 0.000 0.879 219 P CB 0.629 32.291 31.700 -0.064 0.000 1.214 220 P HA 0.097 nan 4.420 nan 0.000 0.269 220 P C -2.144 175.105 177.300 -0.085 0.000 1.211 220 P CA -0.380 62.675 63.100 -0.076 0.000 0.781 220 P CB -1.345 30.326 31.700 -0.048 0.000 0.877 221 P HA 0.098 nan 4.420 nan 0.000 0.272 221 P C -0.418 176.851 177.300 -0.051 0.000 1.230 221 P CA -0.004 63.050 63.100 -0.076 0.000 0.788 221 P CB 0.435 32.099 31.700 -0.060 0.000 0.949 222 E N 0.888 121.060 120.200 -0.046 0.000 2.229 222 E HA 0.136 4.486 4.350 -0.001 0.000 0.283 222 E C -0.659 175.924 176.600 -0.028 0.000 1.030 222 E CA -0.344 56.036 56.400 -0.034 0.000 0.836 222 E CB 0.494 30.176 29.700 -0.031 0.000 1.068 222 E HN 0.371 nan 8.360 nan 0.000 0.401 223 E N 3.201 123.388 120.200 -0.023 0.000 2.210 223 E HA 0.320 4.670 4.350 -0.001 0.000 0.266 223 E C -1.545 175.045 176.600 -0.017 0.000 0.883 223 E CA -0.641 55.747 56.400 -0.020 0.000 0.761 223 E CB 1.694 31.383 29.700 -0.019 0.000 1.156 223 E HN 0.378 nan 8.360 nan 0.000 0.412 224 T N 2.251 116.796 114.554 -0.016 0.000 2.848 224 T HA 0.269 4.619 4.350 -0.001 0.000 0.285 224 T C -0.579 174.114 174.700 -0.013 0.000 0.995 224 T CA -0.896 61.196 62.100 -0.013 0.000 0.970 224 T CB 1.410 70.270 68.868 -0.013 0.000 0.976 224 T HN 0.478 nan 8.240 nan 0.000 0.441 225 S N 2.098 117.791 115.700 -0.011 0.000 2.528 225 S HA 0.616 5.085 4.470 -0.001 0.000 0.277 225 S C 0.431 175.025 174.600 -0.009 0.000 1.297 225 S CA -0.711 57.483 58.200 -0.010 0.000 1.052 225 S CB 0.319 63.514 63.200 -0.008 0.000 0.917 225 S HN 0.797 nan 8.310 nan 0.000 0.492 226 V N 0.000 119.908 119.914 -0.009 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 226 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 226 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556