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 1n86_1_A DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.117 176.117 0.001 0.000 0.000 119 I CA 0.000 61.300 61.300 0.000 0.000 0.000 119 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 120 E N 3.910 124.111 120.200 0.002 0.000 2.110 120 E HA 0.064 4.415 4.350 0.000 0.000 0.194 120 E C 0.965 177.567 176.600 0.003 0.000 0.944 120 E CA 1.103 57.505 56.400 0.002 0.000 0.899 120 E CB 0.311 30.014 29.700 0.003 0.000 0.907 120 E HN 0.453 nan 8.360 nan 0.000 0.473 121 V N 0.926 120.842 119.914 0.004 0.000 3.311 121 V HA 0.013 4.133 4.120 0.000 0.000 0.280 121 V C 1.057 177.154 176.094 0.004 0.000 1.203 121 V CA 0.639 62.942 62.300 0.005 0.000 1.252 121 V CB -1.097 30.730 31.823 0.005 0.000 1.002 121 V HN 0.299 nan 8.190 nan 0.000 0.462 122 L N -2.325 118.899 121.223 0.002 0.000 2.033 122 L HA 0.268 4.608 4.340 0.000 0.000 0.115 122 L C 1.982 178.851 176.870 -0.002 0.000 1.480 122 L CA -0.174 54.666 54.840 0.000 0.000 1.036 122 L CB -0.318 41.741 42.059 0.000 0.000 2.060 122 L HN 0.002 nan 8.230 nan 0.000 0.464 123 K N 0.836 121.235 120.400 -0.002 0.000 2.089 123 K HA -0.186 4.134 4.320 0.000 0.000 0.210 123 K C 1.970 178.566 176.600 -0.006 0.000 1.048 123 K CA 1.899 58.183 56.287 -0.004 0.000 0.926 123 K CB -0.102 32.396 32.500 -0.003 0.000 0.714 123 K HN 0.100 nan 8.250 nan 0.000 0.448 124 R N -0.313 120.184 120.500 -0.006 0.000 2.084 124 R HA 0.212 4.552 4.340 0.000 0.000 0.209 124 R C 1.366 177.659 176.300 -0.010 0.000 1.173 124 R CA 0.756 56.851 56.100 -0.009 0.000 1.053 124 R CB -0.124 30.173 30.300 -0.006 0.000 0.948 124 R HN -0.059 nan 8.270 nan 0.000 0.460 125 K N 0.933 121.331 120.400 -0.003 0.000 2.687 125 K HA -0.018 4.302 4.320 0.000 0.000 0.197 125 K C 0.708 177.309 176.600 0.000 0.000 1.018 125 K CA 0.372 56.660 56.287 0.002 0.000 1.035 125 K CB 0.071 32.578 32.500 0.011 0.000 0.834 125 K HN 0.028 nan 8.250 nan 0.000 0.496 126 V N 0.153 120.062 119.914 -0.008 0.000 2.840 126 V HA -0.012 4.108 4.120 0.000 0.000 0.234 126 V C 1.582 177.663 176.094 -0.021 0.000 1.159 126 V CA 0.230 62.524 62.300 -0.009 0.000 1.194 126 V CB 0.130 31.950 31.823 -0.006 0.000 0.971 126 V HN 0.274 nan 8.190 nan 0.000 0.494 127 I N 0.766 121.320 120.570 -0.027 0.000 3.164 127 I HA -0.143 4.027 4.170 0.000 0.000 0.278 127 I C 2.106 178.182 176.117 -0.068 0.000 1.320 127 I CA 1.153 62.430 61.300 -0.038 0.000 1.422 127 I CB -0.012 37.969 38.000 -0.032 0.000 1.066 127 I HN 0.418 nan 8.210 nan 0.000 0.503 128 E N 0.806 120.963 120.200 -0.072 0.000 2.110 128 E HA -0.124 4.226 4.350 0.000 0.000 0.193 128 E C 1.803 178.311 176.600 -0.154 0.000 0.950 128 E CA 0.338 56.658 56.400 -0.133 0.000 0.840 128 E CB 0.039 29.696 29.700 -0.072 0.000 0.809 128 E HN 0.283 nan 8.360 nan 0.000 0.465 129 K N 0.988 121.367 120.400 -0.034 0.000 2.020 129 K HA -0.109 4.211 4.320 0.000 0.000 0.212 129 K C 2.344 178.949 176.600 0.009 0.000 1.050 129 K CA 1.337 57.642 56.287 0.030 0.000 0.929 129 K CB -0.752 31.768 32.500 0.034 0.000 0.714 129 K HN 0.077 nan 8.250 nan 0.000 0.443 130 V N 1.996 121.899 119.914 -0.019 0.000 2.250 130 V HA -0.334 3.786 4.120 0.000 0.000 0.250 130 V C 2.590 178.667 176.094 -0.029 0.000 1.060 130 V CA 1.990 64.280 62.300 -0.017 0.000 1.030 130 V CB -0.648 31.160 31.823 -0.025 0.000 0.643 130 V HN 0.419 nan 8.190 nan 0.000 0.445 131 Q N -0.883 118.863 119.800 -0.090 0.000 2.045 131 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 131 Q C 2.175 178.147 176.000 -0.047 0.000 0.991 131 Q CA 1.847 57.581 55.803 -0.115 0.000 0.851 131 Q CB -0.333 28.266 28.738 -0.233 0.000 0.911 131 Q HN 0.716 nan 8.270 nan 0.000 0.418 132 H N -0.811 118.260 119.070 0.001 0.000 2.567 132 H HA -0.027 4.529 4.556 0.000 0.000 0.276 132 H C 1.216 176.545 175.328 0.001 0.000 1.016 132 H CA 0.674 56.722 56.048 0.001 0.000 1.186 132 H CB 0.187 29.949 29.762 0.001 0.000 1.351 132 H HN 0.202 nan 8.280 nan 0.000 0.605 133 I N -0.269 120.356 120.570 0.092 0.000 3.132 133 I HA -0.086 4.084 4.170 0.000 0.000 0.255 133 I C 2.319 178.458 176.117 0.037 0.000 1.118 133 I CA 0.549 61.882 61.300 0.054 0.000 1.463 133 I CB -0.149 37.871 38.000 0.034 0.000 1.356 133 I HN 0.003 nan 8.210 nan 0.000 0.463 134 Q N 0.531 120.345 119.800 0.025 0.000 2.062 134 Q HA -0.269 4.071 4.340 0.000 0.000 0.209 134 Q C 2.203 178.218 176.000 0.026 0.000 0.996 134 Q CA 2.033 57.846 55.803 0.017 0.000 0.859 134 Q CB -0.673 28.069 28.738 0.007 0.000 0.920 134 Q HN 0.403 nan 8.270 nan 0.000 0.415 135 L N 1.242 122.487 121.223 0.038 0.000 2.082 135 L HA -0.256 4.084 4.340 0.000 0.000 0.223 135 L C 2.106 178.998 176.870 0.036 0.000 1.086 135 L CA 1.929 56.796 54.840 0.046 0.000 0.793 135 L CB -1.042 41.066 42.059 0.081 0.000 0.896 135 L HN 0.426 nan 8.230 nan 0.000 0.441 136 L N 0.561 121.806 121.223 0.037 0.000 1.994 136 L HA -0.243 4.097 4.340 0.000 0.000 0.208 136 L C 2.670 179.552 176.870 0.020 0.000 1.071 136 L CA 2.110 56.966 54.840 0.026 0.000 0.745 136 L CB -1.147 40.927 42.059 0.025 0.000 0.892 136 L HN 0.513 nan 8.230 nan 0.000 0.431 137 Q N -0.256 119.556 119.800 0.019 0.000 2.181 137 Q HA -0.267 4.073 4.340 0.000 0.000 0.205 137 Q C 1.968 177.977 176.000 0.016 0.000 0.980 137 Q CA 1.789 57.601 55.803 0.015 0.000 0.862 137 Q CB -0.178 28.567 28.738 0.013 0.000 0.905 137 Q HN 0.387 nan 8.270 nan 0.000 0.429 138 K N 0.220 120.630 120.400 0.018 0.000 2.486 138 K HA -0.004 4.316 4.320 0.000 0.000 0.194 138 K C 1.029 177.640 176.600 0.018 0.000 1.033 138 K CA 0.504 56.801 56.287 0.017 0.000 1.004 138 K CB 0.341 32.852 32.500 0.017 0.000 0.798 138 K HN 0.170 nan 8.250 nan 0.000 0.495 139 N N -0.818 117.893 118.700 0.018 0.000 2.348 139 N HA -0.057 4.683 4.740 0.000 0.000 0.183 139 N C 1.566 177.087 175.510 0.019 0.000 1.094 139 N CA 0.911 53.972 53.050 0.018 0.000 0.885 139 N CB 0.669 39.165 38.487 0.016 0.000 1.065 139 N HN 0.088 nan 8.380 nan 0.000 0.472 140 V N 0.243 120.168 119.914 0.018 0.000 2.379 140 V HA -0.035 4.085 4.120 0.000 0.000 0.245 140 V C 2.521 178.631 176.094 0.026 0.000 1.044 140 V CA 1.191 63.502 62.300 0.018 0.000 1.036 140 V CB -0.633 31.197 31.823 0.012 0.000 0.664 140 V HN 0.069 nan 8.190 nan 0.000 0.453 141 R N 1.611 122.125 120.500 0.024 0.000 2.094 141 R HA -0.176 4.164 4.340 0.000 0.000 0.239 141 R C 2.283 178.604 176.300 0.035 0.000 1.137 141 R CA 2.362 58.480 56.100 0.030 0.000 0.943 141 R CB -0.909 29.405 30.300 0.023 0.000 0.850 141 R HN 0.544 nan 8.270 nan 0.000 0.433 142 A N 0.368 123.205 122.820 0.028 0.000 2.024 142 A HA -0.220 4.100 4.320 0.000 0.000 0.220 142 A C 2.086 179.691 177.584 0.034 0.000 1.164 142 A CA 1.596 53.650 52.037 0.027 0.000 0.643 142 A CB -0.503 18.509 19.000 0.021 0.000 0.806 142 A HN 0.647 nan 8.150 nan 0.000 0.451 143 Q N -0.714 119.109 119.800 0.038 0.000 2.187 143 Q HA 0.052 4.392 4.340 0.000 0.000 0.199 143 Q C 1.881 177.927 176.000 0.077 0.000 0.957 143 Q CA 0.589 56.419 55.803 0.046 0.000 0.857 143 Q CB -0.118 28.642 28.738 0.036 0.000 0.929 143 Q HN 0.683 nan 8.270 nan 0.000 0.453 144 L N -0.025 121.250 121.223 0.087 0.000 2.131 144 L HA -0.154 4.187 4.340 0.000 0.000 0.210 144 L C 2.130 179.083 176.870 0.139 0.000 1.092 144 L CA 0.504 55.438 54.840 0.157 0.000 0.759 144 L CB -0.448 41.693 42.059 0.136 0.000 0.903 144 L HN 0.151 nan 8.230 nan 0.000 0.435 145 V N 1.147 121.104 119.914 0.073 0.000 2.262 145 V HA -0.341 3.779 4.120 0.000 0.000 0.232 145 V C 2.362 178.469 176.094 0.021 0.000 1.009 145 V CA 2.205 64.527 62.300 0.036 0.000 0.995 145 V CB -0.762 31.076 31.823 0.023 0.000 0.646 145 V HN 0.635 nan 8.190 nan 0.000 0.472 146 D N -0.582 119.830 120.400 0.020 0.000 2.239 146 D HA -0.270 4.370 4.640 0.000 0.000 0.202 146 D C 2.004 178.312 176.300 0.014 0.000 0.993 146 D CA 1.672 55.677 54.000 0.009 0.000 0.874 146 D CB -0.379 40.428 40.800 0.012 0.000 0.922 146 D HN 0.311 nan 8.370 nan 0.000 0.464 147 M N 0.890 120.528 119.600 0.063 0.000 2.084 147 M HA -0.152 4.328 4.480 0.000 0.000 0.259 147 M C 2.338 178.640 176.300 0.004 0.000 1.072 147 M CA 1.537 56.909 55.300 0.120 0.000 1.107 147 M CB -1.039 31.723 32.600 0.270 0.000 1.299 147 M HN 0.094 nan 8.290 nan 0.000 0.413 148 K N 0.191 120.509 120.400 -0.136 0.000 2.032 148 K HA -0.222 4.099 4.320 0.000 0.000 0.218 148 K C 1.962 178.351 176.600 -0.351 0.000 1.054 148 K CA 2.165 58.040 56.287 -0.688 0.000 0.941 148 K CB -0.330 31.904 32.500 -0.443 0.000 0.720 148 K HN 0.228 nan 8.250 nan 0.000 0.449 149 R N -0.134 120.263 120.500 -0.172 0.000 2.112 149 R HA -0.191 4.149 4.340 0.000 0.000 0.242 149 R C 2.419 178.666 176.300 -0.088 0.000 1.137 149 R CA 1.812 57.847 56.100 -0.108 0.000 0.944 149 R CB -0.791 29.474 30.300 -0.058 0.000 0.857 149 R HN 0.283 nan 8.270 nan 0.000 0.435 150 L N 1.409 122.597 121.223 -0.060 0.000 1.989 150 L HA -0.222 4.118 4.340 0.000 0.000 0.211 150 L C 2.178 179.026 176.870 -0.036 0.000 1.071 150 L CA 2.127 56.950 54.840 -0.029 0.000 0.749 150 L CB -0.678 41.385 42.059 0.006 0.000 0.890 150 L HN 0.113 nan 8.230 nan 0.000 0.431 151 E N -0.921 119.246 120.200 -0.055 0.000 2.136 151 E HA -0.246 4.105 4.350 0.000 0.000 0.202 151 E C 2.061 178.625 176.600 -0.060 0.000 1.019 151 E CA 2.192 58.566 56.400 -0.042 0.000 0.819 151 E CB -0.430 29.202 29.700 -0.114 0.000 0.739 151 E HN 0.394 nan 8.360 nan 0.000 0.458 152 V N 0.377 120.231 119.914 -0.099 0.000 2.379 152 V HA -0.199 3.921 4.120 0.000 0.000 0.245 152 V C 2.008 178.075 176.094 -0.045 0.000 1.044 152 V CA 2.056 64.311 62.300 -0.075 0.000 1.036 152 V CB -0.545 31.222 31.823 -0.093 0.000 0.664 152 V HN 0.404 nan 8.190 nan 0.000 0.453 153 D N -0.019 120.357 120.400 -0.040 0.000 2.123 153 D HA -0.178 4.462 4.640 0.000 0.000 0.196 153 D C 1.939 178.229 176.300 -0.016 0.000 0.992 153 D CA 1.612 55.597 54.000 -0.025 0.000 0.833 153 D CB -0.142 40.646 40.800 -0.021 0.000 0.954 153 D HN 0.464 nan 8.370 nan 0.000 0.455 154 I N -0.009 120.554 120.570 -0.012 0.000 2.286 154 I HA -0.179 3.991 4.170 0.000 0.000 0.245 154 I C 2.069 178.183 176.117 -0.005 0.000 1.104 154 I CA 1.168 62.466 61.300 -0.004 0.000 1.397 154 I CB -0.386 37.616 38.000 0.003 0.000 1.072 154 I HN 0.063 nan 8.210 nan 0.000 0.417 155 D N 1.588 121.984 120.400 -0.008 0.000 2.157 155 D HA -0.236 4.404 4.640 0.000 0.000 0.191 155 D C 2.042 178.338 176.300 -0.007 0.000 1.004 155 D CA 1.911 55.907 54.000 -0.007 0.000 0.854 155 D CB -0.082 40.711 40.800 -0.012 0.000 0.936 155 D HN 0.315 nan 8.370 nan 0.000 0.446 156 I N -0.057 120.506 120.570 -0.011 0.000 2.094 156 I HA -0.233 3.937 4.170 0.000 0.000 0.234 156 I C 2.530 178.643 176.117 -0.007 0.000 1.063 156 I CA 0.982 62.276 61.300 -0.010 0.000 1.328 156 I CB -0.345 37.647 38.000 -0.013 0.000 1.058 156 I HN -0.015 nan 8.210 nan 0.000 0.400 157 K N 0.796 121.192 120.400 -0.007 0.000 2.144 157 K HA -0.213 4.107 4.320 0.000 0.000 0.209 157 K C 1.977 178.576 176.600 -0.002 0.000 1.047 157 K CA 1.741 58.026 56.287 -0.004 0.000 0.927 157 K CB -0.601 31.897 32.500 -0.004 0.000 0.716 157 K HN 0.438 nan 8.250 nan 0.000 0.454 158 I N 0.115 120.684 120.570 -0.002 0.000 2.163 158 I HA -0.245 3.925 4.170 0.000 0.000 0.240 158 I C 2.791 178.908 176.117 -0.001 0.000 1.081 158 I CA 0.917 62.217 61.300 -0.000 0.000 1.353 158 I CB -0.287 37.714 38.000 0.002 0.000 1.054 158 I HN 0.168 nan 8.210 nan 0.000 0.407 159 R N 1.287 121.786 120.500 -0.002 0.000 2.103 159 R HA -0.224 4.116 4.340 0.000 0.000 0.242 159 R C 2.499 178.798 176.300 -0.002 0.000 1.142 159 R CA 2.176 58.275 56.100 -0.002 0.000 0.960 159 R CB -0.283 30.015 30.300 -0.003 0.000 0.858 159 R HN 0.470 nan 8.270 nan 0.000 0.439 160 S N -0.795 114.903 115.700 -0.003 0.000 2.465 160 S HA -0.174 4.296 4.470 0.000 0.000 0.241 160 S C 2.004 176.603 174.600 -0.001 0.000 1.000 160 S CA 1.304 59.503 58.200 -0.002 0.000 0.964 160 S CB -0.682 62.516 63.200 -0.003 0.000 0.763 160 S HN 0.505 nan 8.310 nan 0.000 0.512 161 C N 1.189 120.489 119.300 -0.001 0.000 2.481 161 C HA 0.247 4.707 4.460 0.000 0.000 0.275 161 C C 2.688 177.678 174.990 -0.000 0.000 1.419 161 C CA 0.327 59.345 59.018 -0.000 0.000 1.773 161 C CB -1.548 26.192 27.740 0.000 0.000 1.862 161 C HN 0.674 nan 8.230 nan 0.000 0.530 162 R N 0.939 121.439 120.500 -0.000 0.000 2.211 162 R HA -0.121 4.219 4.340 0.000 0.000 0.240 162 R C 1.824 178.124 176.300 -0.000 0.000 1.144 162 R CA 1.547 57.647 56.100 -0.000 0.000 0.992 162 R CB -0.288 30.012 30.300 -0.000 0.000 0.869 162 R HN 0.595 nan 8.270 nan 0.000 0.462 163 G N -2.243 106.557 108.800 -0.001 0.000 3.159 163 G HA2 0.037 3.997 3.960 0.000 0.000 0.232 163 G HA3 0.037 3.997 3.960 0.000 0.000 0.232 163 G C 0.608 175.507 174.900 -0.000 0.000 1.116 163 G CA -0.153 44.946 45.100 -0.001 0.000 0.767 163 G HN 0.222 nan 8.290 nan 0.000 0.547 164 S N -0.999 114.701 115.700 -0.000 0.000 2.593 164 S HA 0.205 4.675 4.470 0.000 0.000 0.235 164 S C 0.710 175.310 174.600 0.000 0.000 1.059 164 S CA -0.171 58.029 58.200 -0.000 0.000 0.953 164 S CB 0.520 63.720 63.200 -0.000 0.000 0.897 164 S HN 0.363 nan 8.310 nan 0.000 0.507 165 C N 1.181 120.481 119.300 0.000 0.000 2.803 165 C HA 0.616 5.076 4.460 0.000 0.000 0.389 165 C C 2.372 177.362 174.990 0.001 0.000 1.433 165 C CA -0.273 58.746 59.018 0.000 0.000 1.714 165 C CB 1.080 28.820 27.740 0.001 0.000 2.106 165 C HN 0.512 nan 8.230 nan 0.000 0.480 166 S N 1.285 116.986 115.700 0.001 0.000 2.349 166 S HA -0.100 4.370 4.470 0.000 0.000 0.216 166 S C 0.568 175.169 174.600 0.001 0.000 1.033 166 S CA 0.888 59.089 58.200 0.001 0.000 1.021 166 S CB -0.292 62.909 63.200 0.001 0.000 0.968 166 S HN 0.866 nan 8.310 nan 0.000 0.426 167 R N 0.264 120.765 120.500 0.001 0.000 2.888 167 R HA 0.829 5.169 4.340 0.000 0.000 0.266 167 R C -1.450 174.851 176.300 0.001 0.000 1.020 167 R CA -0.760 55.340 56.100 0.001 0.000 0.963 167 R CB 1.744 32.044 30.300 0.001 0.000 1.197 167 R HN 0.301 nan 8.270 nan 0.000 0.481 168 A N 2.337 125.158 122.820 0.001 0.000 2.311 168 A HA 0.301 4.621 4.320 0.000 0.000 0.306 168 A C -0.401 177.185 177.584 0.002 0.000 1.189 168 A CA -0.881 51.157 52.037 0.002 0.000 0.791 168 A CB 1.115 20.115 19.000 0.001 0.000 1.172 168 A HN 0.718 nan 8.150 nan 0.000 0.481 169 L N 2.920 124.144 121.223 0.003 0.000 2.737 169 L HA 0.057 4.398 4.340 0.000 0.000 0.279 169 L C 0.730 177.603 176.870 0.004 0.000 1.200 169 L CA 0.650 55.492 54.840 0.004 0.000 0.952 169 L CB -0.046 42.016 42.059 0.005 0.000 1.240 169 L HN 0.842 nan 8.230 nan 0.000 0.486 170 A N 8.138 130.960 122.820 0.004 0.000 2.395 170 A HA 0.445 4.765 4.320 0.000 0.000 0.286 170 A C 0.352 177.939 177.584 0.006 0.000 1.193 170 A CA -0.467 51.572 52.037 0.004 0.000 0.852 170 A CB 0.036 19.038 19.000 0.004 0.000 1.118 170 A HN 0.835 nan 8.150 nan 0.000 0.524 171 R N 1.352 121.856 120.500 0.007 0.000 2.837 171 R HA 0.791 5.131 4.340 0.000 0.000 0.271 171 R C -1.262 175.044 176.300 0.010 0.000 0.993 171 R CA -0.857 55.249 56.100 0.009 0.000 0.931 171 R CB 1.277 31.584 30.300 0.011 0.000 1.206 171 R HN 0.373 nan 8.270 nan 0.000 0.474 172 E N 1.254 121.462 120.200 0.014 0.000 2.171 172 E HA 0.275 4.625 4.350 0.000 0.000 0.271 172 E C -1.075 175.540 176.600 0.025 0.000 0.916 172 E CA -0.916 55.494 56.400 0.017 0.000 0.774 172 E CB 2.033 31.743 29.700 0.016 0.000 1.128 172 E HN 0.523 nan 8.360 nan 0.000 0.403 173 V N 1.739 121.668 119.914 0.025 0.000 2.233 173 V HA 0.385 4.505 4.120 0.000 0.000 0.261 173 V C -0.263 175.860 176.094 0.047 0.000 1.076 173 V CA -0.895 61.427 62.300 0.037 0.000 1.001 173 V CB 0.768 32.601 31.823 0.017 0.000 1.206 173 V HN 0.568 nan 8.190 nan 0.000 0.468 174 D N 2.820 123.255 120.400 0.058 0.000 2.598 174 D HA 0.084 4.724 4.640 0.000 0.000 0.231 174 D C 1.330 177.691 176.300 0.102 0.000 1.127 174 D CA 0.171 54.208 54.000 0.061 0.000 1.126 174 D CB 1.210 42.038 40.800 0.047 0.000 1.124 174 D HN 0.370 nan 8.370 nan 0.000 0.485 175 L N 1.628 122.907 121.223 0.093 0.000 2.151 175 L HA -0.283 4.058 4.340 0.000 0.000 0.215 175 L C 2.329 179.295 176.870 0.159 0.000 1.084 175 L CA 1.568 56.481 54.840 0.122 0.000 0.764 175 L CB -0.534 41.538 42.059 0.023 0.000 0.891 175 L HN 0.114 nan 8.230 nan 0.000 0.435 176 K N 0.246 120.703 120.400 0.095 0.000 2.030 176 K HA -0.309 4.011 4.320 0.000 0.000 0.222 176 K C 1.917 178.572 176.600 0.092 0.000 1.056 176 K CA 2.203 58.535 56.287 0.076 0.000 0.957 176 K CB -0.878 31.650 32.500 0.046 0.000 0.727 176 K HN 0.350 nan 8.250 nan 0.000 0.452 177 D N -1.425 119.020 120.400 0.074 0.000 2.200 177 D HA -0.233 4.407 4.640 0.000 0.000 0.192 177 D C 1.777 178.089 176.300 0.020 0.000 1.008 177 D CA 1.712 55.724 54.000 0.019 0.000 0.872 177 D CB -0.252 40.527 40.800 -0.035 0.000 0.923 177 D HN 0.401 nan 8.370 nan 0.000 0.447 178 Y N 0.699 121.000 120.300 0.001 0.000 2.049 178 Y HA -0.155 4.395 4.550 -0.000 0.000 0.277 178 Y C 2.642 178.542 175.900 0.001 0.000 1.143 178 Y CA 1.846 59.947 58.100 0.001 0.000 1.115 178 Y CB -0.498 37.962 38.460 0.001 0.000 0.975 178 Y HN 0.039 nan 8.280 nan 0.000 0.487 179 E N -0.036 120.275 120.200 0.184 0.000 2.086 179 E HA -0.290 4.060 4.350 0.000 0.000 0.205 179 E C 1.757 178.394 176.600 0.063 0.000 1.027 179 E CA 1.786 58.243 56.400 0.096 0.000 0.830 179 E CB -0.202 29.538 29.700 0.067 0.000 0.751 179 E HN 0.429 nan 8.360 nan 0.000 0.456 180 D N 0.182 120.611 120.400 0.049 0.000 2.120 180 D HA -0.205 4.435 4.640 0.000 0.000 0.191 180 D C 2.050 178.360 176.300 0.016 0.000 0.994 180 D CA 1.231 55.244 54.000 0.023 0.000 0.838 180 D CB -0.439 40.367 40.800 0.009 0.000 0.976 180 D HN 0.200 nan 8.370 nan 0.000 0.447 181 Q N -0.047 119.754 119.800 0.002 0.000 2.118 181 Q HA -0.264 4.076 4.340 0.000 0.000 0.211 181 Q C 2.265 178.272 176.000 0.011 0.000 0.998 181 Q CA 1.894 57.690 55.803 -0.012 0.000 0.872 181 Q CB -0.415 28.288 28.738 -0.059 0.000 0.925 181 Q HN 0.632 nan 8.270 nan 0.000 0.414 182 Q N 0.356 120.180 119.800 0.039 0.000 2.187 182 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 182 Q C 1.864 177.882 176.000 0.029 0.000 0.957 182 Q CA 0.923 56.751 55.803 0.042 0.000 0.857 182 Q CB -0.247 28.531 28.738 0.067 0.000 0.929 182 Q HN 0.174 nan 8.270 nan 0.000 0.453 183 K N 1.164 121.580 120.400 0.028 0.000 2.097 183 K HA -0.246 4.074 4.320 0.000 0.000 0.206 183 K C 2.303 178.911 176.600 0.013 0.000 1.049 183 K CA 1.713 58.012 56.287 0.020 0.000 0.933 183 K CB 0.033 32.544 32.500 0.018 0.000 0.717 183 K HN 0.393 nan 8.250 nan 0.000 0.442 184 Q N 0.478 120.284 119.800 0.011 0.000 2.083 184 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 184 Q C 2.074 178.077 176.000 0.006 0.000 0.969 184 Q CA 0.898 56.704 55.803 0.006 0.000 0.838 184 Q CB -0.104 28.634 28.738 0.000 0.000 0.900 184 Q HN 0.329 nan 8.270 nan 0.000 0.436 185 L N 1.060 122.288 121.223 0.008 0.000 2.187 185 L HA -0.144 4.196 4.340 0.000 0.000 0.213 185 L C 1.274 178.150 176.870 0.010 0.000 1.100 185 L CA 1.869 56.714 54.840 0.008 0.000 0.765 185 L CB -0.410 41.657 42.059 0.012 0.000 0.904 185 L HN 0.302 nan 8.230 nan 0.000 0.437 186 E N -0.412 119.795 120.200 0.011 0.000 2.489 186 E HA -0.074 4.276 4.350 0.000 0.000 0.193 186 E C 1.536 178.141 176.600 0.007 0.000 1.057 186 E CA 0.172 56.578 56.400 0.010 0.000 0.866 186 E CB 0.074 29.781 29.700 0.012 0.000 0.916 186 E HN 0.465 nan 8.360 nan 0.000 0.500 187 Q N -0.208 119.596 119.800 0.006 0.000 2.253 187 Q HA 0.110 4.450 4.340 0.000 0.000 0.210 187 Q C -0.588 175.414 176.000 0.004 0.000 0.907 187 Q CA 0.028 55.833 55.803 0.005 0.000 0.948 187 Q CB 0.476 29.216 28.738 0.004 0.000 1.033 187 Q HN -0.011 nan 8.270 nan 0.000 0.471 188 V N 0.999 120.915 119.914 0.004 0.000 2.647 188 V HA 0.160 4.280 4.120 0.000 0.000 0.305 188 V C -0.131 175.966 176.094 0.004 0.000 1.162 188 V CA 0.078 62.380 62.300 0.004 0.000 1.248 188 V CB 0.762 32.588 31.823 0.004 0.000 1.508 188 V HN 0.261 nan 8.190 nan 0.000 0.647 189 I N 0.350 120.922 120.570 0.003 0.000 4.922 189 I HA 0.322 4.492 4.170 0.000 0.000 0.331 189 I C 2.165 178.283 176.117 0.002 0.000 1.260 189 I CA 1.143 62.445 61.300 0.003 0.000 1.366 189 I CB 0.392 38.395 38.000 0.004 0.000 1.386 189 I HN 0.253 nan 8.210 nan 0.000 0.483 190 A N 0.255 123.076 122.820 0.001 0.000 2.235 190 A HA 0.023 4.343 4.320 0.000 0.000 0.208 190 A C 1.780 179.364 177.584 -0.000 0.000 1.172 190 A CA 1.016 53.054 52.037 0.001 0.000 0.786 190 A CB -0.366 18.635 19.000 0.001 0.000 0.804 190 A HN 0.308 nan 8.150 nan 0.000 0.479 191 K N -0.100 120.300 120.400 -0.000 0.000 2.374 191 K HA 0.135 4.455 4.320 0.000 0.000 0.202 191 K C -0.710 175.889 176.600 -0.002 0.000 1.040 191 K CA -0.159 56.128 56.287 -0.001 0.000 1.085 191 K CB 0.367 32.867 32.500 -0.001 0.000 0.873 191 K HN 0.359 nan 8.250 nan 0.000 0.539 192 D N 0.000 120.399 120.400 -0.002 0.000 0.000 192 D HA 0.000 4.640 4.640 0.000 0.000 0.000 192 D CA 0.000 53.998 54.000 -0.004 0.000 0.000 192 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000