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 2zpl_1_C DATA FIRST_RESID 125 DATA SEQUENCE GSVRPVVGEI AANSIAAEAQ IAPGTELKAV DGIETPDWDA VRLQXVDKIG DATA SEQUENCE DESTTITVAP XXXXXRRDVK LDLRHWAFEP DKEDPVSSLG IRPR 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 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 125 G C 0.000 174.900 174.900 -0.000 0.000 0.946 125 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 126 S N -1.136 114.562 115.700 -0.004 0.000 2.713 126 S HA 0.737 5.207 4.470 0.000 0.000 0.283 126 S C 0.239 174.840 174.600 0.001 0.000 1.161 126 S CA -0.789 57.412 58.200 0.002 0.000 0.999 126 S CB 1.708 64.909 63.200 0.001 0.000 1.039 126 S HN 0.961 nan 8.310 nan 0.000 0.548 127 V N 1.806 121.729 119.914 0.015 0.000 2.655 127 V HA 0.213 4.333 4.120 0.000 0.000 0.300 127 V C 0.626 176.715 176.094 -0.008 0.000 1.044 127 V CA 0.098 62.414 62.300 0.027 0.000 1.095 127 V CB -0.257 31.607 31.823 0.068 0.000 0.952 127 V HN 0.730 nan 8.190 nan 0.000 0.485 128 R N 5.041 125.521 120.500 -0.033 0.000 2.856 128 R HA 0.476 4.816 4.340 0.000 0.000 0.258 128 R C -2.538 173.617 176.300 -0.243 0.000 1.066 128 R CA -1.969 54.050 56.100 -0.134 0.000 1.045 128 R CB 0.980 31.209 30.300 -0.117 0.000 1.178 128 R HN 0.435 nan 8.270 nan 0.000 0.499 129 P HA 0.083 nan 4.420 nan 0.000 0.244 129 P C -0.832 176.134 177.300 -0.557 0.000 1.769 129 P CA -0.003 62.295 63.100 -1.336 0.000 1.102 129 P CB 0.227 30.926 31.700 -1.668 0.000 1.937 130 V N 4.157 124.093 119.914 0.036 0.000 2.394 130 V HA 0.163 4.283 4.120 0.000 0.000 0.282 130 V C 0.945 177.267 176.094 0.380 0.000 1.031 130 V CA -0.951 61.442 62.300 0.155 0.000 0.881 130 V CB 1.841 33.727 31.823 0.105 0.000 0.982 130 V HN 0.303 nan 8.190 nan 0.000 0.451 131 V N 3.099 123.180 119.914 0.278 0.000 2.637 131 V HA 0.615 4.735 4.120 0.000 0.000 0.296 131 V C 1.005 177.180 176.094 0.134 0.000 1.046 131 V CA 0.860 63.313 62.300 0.255 0.000 1.066 131 V CB 0.717 32.645 31.823 0.174 0.000 0.968 131 V HN 0.849 nan 8.190 nan 0.000 0.483 132 G N 3.514 112.360 108.800 0.077 0.000 2.645 132 G HA2 0.331 4.291 3.960 0.000 0.000 0.207 132 G HA3 0.331 4.291 3.960 0.000 0.000 0.207 132 G C 0.315 175.222 174.900 0.012 0.000 1.145 132 G CA 0.043 45.163 45.100 0.033 0.000 0.831 132 G HN 0.764 nan 8.290 nan 0.000 0.563 133 E N -0.616 119.581 120.200 -0.005 0.000 2.383 133 E HA 0.567 4.917 4.350 0.000 0.000 0.275 133 E C -1.572 175.022 176.600 -0.010 0.000 0.918 133 E CA -0.761 55.634 56.400 -0.009 0.000 0.764 133 E CB 2.845 32.533 29.700 -0.021 0.000 1.252 133 E HN -0.084 nan 8.360 nan 0.000 0.449 134 I N 1.656 122.221 120.570 -0.007 0.000 2.466 134 I HA 0.375 4.545 4.170 0.000 0.000 0.289 134 I C -0.296 175.815 176.117 -0.011 0.000 1.026 134 I CA -0.676 60.619 61.300 -0.008 0.000 1.078 134 I CB 1.444 39.443 38.000 -0.003 0.000 1.249 134 I HN 0.620 nan 8.210 nan 0.000 0.429 135 A N 5.233 128.045 122.820 -0.013 0.000 2.409 135 A HA 0.648 4.968 4.320 0.000 0.000 0.262 135 A C 0.670 178.250 177.584 -0.007 0.000 1.113 135 A CA -0.291 51.740 52.037 -0.010 0.000 0.790 135 A CB 0.356 19.351 19.000 -0.008 0.000 1.046 135 A HN 0.895 nan 8.150 nan 0.000 0.496 136 A N 3.337 126.154 122.820 -0.006 0.000 2.561 136 A HA 0.318 4.638 4.320 0.000 0.000 0.234 136 A C 1.021 178.601 177.584 -0.006 0.000 1.055 136 A CA 0.489 52.522 52.037 -0.006 0.000 0.756 136 A CB -0.332 18.664 19.000 -0.006 0.000 0.986 136 A HN 1.337 nan 8.150 nan 0.000 0.505 137 N N -0.739 117.956 118.700 -0.009 0.000 2.732 137 N HA -0.202 4.538 4.740 0.000 0.000 0.250 137 N C 0.473 175.979 175.510 -0.006 0.000 1.097 137 N CA 1.408 54.451 53.050 -0.011 0.000 0.812 137 N CB -2.120 36.359 38.487 -0.014 0.000 1.148 137 N HN 1.150 nan 8.380 nan 0.000 0.572 138 S N -0.160 115.537 115.700 -0.005 0.000 2.608 138 S HA 0.417 4.887 4.470 0.000 0.000 0.261 138 S C 1.824 176.416 174.600 -0.014 0.000 1.314 138 S CA -0.560 57.639 58.200 -0.003 0.000 0.992 138 S CB 0.874 64.069 63.200 -0.010 0.000 0.935 138 S HN 0.171 nan 8.310 nan 0.000 0.564 139 I N 1.018 121.573 120.570 -0.025 0.000 2.163 139 I HA -0.217 3.953 4.170 0.000 0.000 0.243 139 I C 2.874 178.950 176.117 -0.069 0.000 1.085 139 I CA 1.786 63.052 61.300 -0.057 0.000 1.347 139 I CB -0.914 37.007 38.000 -0.132 0.000 1.044 139 I HN 0.860 nan 8.210 nan 0.000 0.408 140 A N 0.598 123.375 122.820 -0.073 0.000 1.933 140 A HA -0.154 4.166 4.320 0.000 0.000 0.218 140 A C 2.550 180.115 177.584 -0.032 0.000 1.175 140 A CA 1.773 53.777 52.037 -0.055 0.000 0.628 140 A CB -0.845 18.129 19.000 -0.044 0.000 0.814 140 A HN 0.440 nan 8.150 nan 0.000 0.444 141 A N -0.391 122.414 122.820 -0.025 0.000 1.865 141 A HA -0.244 4.076 4.320 0.000 0.000 0.217 141 A C 2.064 179.639 177.584 -0.016 0.000 1.191 141 A CA 1.863 53.890 52.037 -0.016 0.000 0.623 141 A CB -0.614 18.378 19.000 -0.013 0.000 0.826 141 A HN 0.623 nan 8.150 nan 0.000 0.444 142 E N -0.381 119.808 120.200 -0.017 0.000 2.153 142 E HA -0.093 4.257 4.350 0.000 0.000 0.194 142 E C 1.879 178.469 176.600 -0.016 0.000 0.988 142 E CA 0.808 57.200 56.400 -0.014 0.000 0.811 142 E CB -0.170 29.524 29.700 -0.009 0.000 0.746 142 E HN 0.551 nan 8.360 nan 0.000 0.466 143 A N 0.326 123.132 122.820 -0.025 0.000 2.235 143 A HA -0.063 4.257 4.320 0.000 0.000 0.208 143 A C 0.604 178.176 177.584 -0.021 0.000 1.172 143 A CA 0.376 52.396 52.037 -0.027 0.000 0.786 143 A CB 0.118 19.093 19.000 -0.042 0.000 0.804 143 A HN 0.297 nan 8.150 nan 0.000 0.479 144 Q N -1.467 118.323 119.800 -0.017 0.000 2.503 144 Q HA -0.179 4.161 4.340 0.000 0.000 0.267 144 Q C -0.336 175.658 176.000 -0.010 0.000 1.030 144 Q CA 0.914 56.710 55.803 -0.012 0.000 1.041 144 Q CB -2.500 26.232 28.738 -0.011 0.000 1.406 144 Q HN 0.754 nan 8.270 nan 0.000 0.524 145 I N 0.853 121.416 120.570 -0.011 0.000 2.533 145 I HA 0.278 4.448 4.170 0.000 0.000 0.284 145 I C 0.988 177.107 176.117 0.003 0.000 1.109 145 I CA 0.152 61.449 61.300 -0.004 0.000 1.412 145 I CB 0.842 38.841 38.000 -0.001 0.000 1.396 145 I HN 0.183 nan 8.210 nan 0.000 0.543 146 A N 8.711 131.535 122.820 0.007 0.000 2.303 146 A HA 0.683 5.003 4.320 0.000 0.000 0.317 146 A C -2.438 175.157 177.584 0.020 0.000 1.149 146 A CA -1.800 50.243 52.037 0.009 0.000 0.822 146 A CB 0.369 19.372 19.000 0.006 0.000 1.131 146 A HN 0.413 nan 8.150 nan 0.000 0.493 147 P HA 0.208 nan 4.420 nan 0.000 0.264 147 P C 1.071 178.388 177.300 0.028 0.000 1.179 147 P CA 2.091 65.207 63.100 0.028 0.000 0.763 147 P CB 0.552 32.264 31.700 0.019 0.000 0.806 148 G N 1.259 110.084 108.800 0.041 0.000 2.217 148 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 148 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 148 G C 0.341 175.259 174.900 0.029 0.000 0.990 148 G CA 0.109 45.230 45.100 0.035 0.000 0.627 148 G HN 0.623 nan 8.290 nan 0.000 0.522 149 T N 1.399 115.971 114.554 0.029 0.000 2.870 149 T HA 0.430 4.780 4.350 0.000 0.000 0.300 149 T C 0.238 174.942 174.700 0.006 0.000 0.989 149 T CA 0.286 62.393 62.100 0.012 0.000 1.139 149 T CB 1.534 70.408 68.868 0.010 0.000 0.920 149 T HN 0.419 nan 8.240 nan 0.000 0.537 150 E N 3.250 123.433 120.200 -0.028 0.000 2.259 150 E HA 0.245 4.595 4.350 0.000 0.000 0.281 150 E C -0.577 175.957 176.600 -0.110 0.000 1.027 150 E CA -0.579 55.773 56.400 -0.078 0.000 0.838 150 E CB 0.502 30.152 29.700 -0.083 0.000 1.066 150 E HN 0.513 nan 8.360 nan 0.000 0.401 151 L N 5.748 126.855 121.223 -0.193 0.000 2.283 151 L HA 0.210 4.550 4.340 0.000 0.000 0.287 151 L C 1.128 177.880 176.870 -0.197 0.000 1.073 151 L CA -0.545 54.183 54.840 -0.187 0.000 0.822 151 L CB 0.689 42.609 42.059 -0.230 0.000 1.186 151 L HN 0.476 nan 8.230 nan 0.000 0.436 152 K N 2.426 122.749 120.400 -0.129 0.000 2.202 152 K HA 0.357 4.677 4.320 0.000 0.000 0.201 152 K C 0.420 176.964 176.600 -0.094 0.000 1.051 152 K CA 0.418 56.639 56.287 -0.110 0.000 0.977 152 K CB 0.801 33.253 32.500 -0.080 0.000 0.792 152 K HN 0.663 nan 8.250 nan 0.000 0.469 153 A N 0.473 123.245 122.820 -0.080 0.000 2.594 153 A HA 0.578 4.898 4.320 0.000 0.000 0.295 153 A C -1.382 176.168 177.584 -0.056 0.000 1.071 153 A CA -0.627 51.373 52.037 -0.062 0.000 0.685 153 A CB 1.793 20.764 19.000 -0.047 0.000 1.285 153 A HN -0.129 nan 8.150 nan 0.000 0.405 154 V N 2.155 122.042 119.914 -0.045 0.000 2.407 154 V HA 0.411 4.531 4.120 0.000 0.000 0.291 154 V C -0.498 175.581 176.094 -0.026 0.000 1.018 154 V CA -0.280 61.997 62.300 -0.038 0.000 0.842 154 V CB 1.184 32.988 31.823 -0.033 0.000 0.996 154 V HN 0.978 nan 8.190 nan 0.000 0.426 155 D N 4.532 124.916 120.400 -0.027 0.000 2.701 155 D HA -0.211 4.429 4.640 0.000 0.000 0.235 155 D C 1.385 177.676 176.300 -0.015 0.000 1.155 155 D CA 1.796 55.786 54.000 -0.018 0.000 0.649 155 D CB -0.963 39.832 40.800 -0.008 0.000 1.050 155 D HN 1.380 nan 8.370 nan 0.000 0.425 156 G N -0.955 107.833 108.800 -0.020 0.000 2.267 156 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 156 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 156 G C 0.470 175.359 174.900 -0.019 0.000 0.998 156 G CA 0.226 45.315 45.100 -0.019 0.000 0.620 156 G HN 0.519 nan 8.290 nan 0.000 0.529 157 I N 2.446 123.005 120.570 -0.018 0.000 2.363 157 I HA 0.240 4.410 4.170 0.000 0.000 0.292 157 I C 0.784 176.885 176.117 -0.027 0.000 1.075 157 I CA -0.283 61.007 61.300 -0.017 0.000 1.333 157 I CB 0.704 38.700 38.000 -0.008 0.000 1.415 157 I HN 0.174 nan 8.210 nan 0.000 0.502 158 E N 4.471 124.653 120.200 -0.030 0.000 2.413 158 E HA 0.091 4.441 4.350 0.000 0.000 0.263 158 E C -0.095 176.474 176.600 -0.051 0.000 1.015 158 E CA 0.162 56.536 56.400 -0.043 0.000 0.916 158 E CB 0.514 30.190 29.700 -0.041 0.000 0.947 158 E HN 0.578 nan 8.360 nan 0.000 0.440 159 T N 0.272 114.780 114.554 -0.077 0.000 3.064 159 T HA 0.256 4.606 4.350 0.000 0.000 0.367 159 T C -2.097 172.522 174.700 -0.136 0.000 1.202 159 T CA -1.702 60.340 62.100 -0.096 0.000 1.133 159 T CB 1.309 70.110 68.868 -0.112 0.000 1.074 159 T HN 0.223 nan 8.240 nan 0.000 0.519 160 P HA 0.101 nan 4.420 nan 0.000 0.231 160 P C -0.244 176.964 177.300 -0.153 0.000 1.168 160 P CA 0.644 63.674 63.100 -0.116 0.000 0.779 160 P CB 0.148 31.806 31.700 -0.070 0.000 0.844 161 D N -3.453 116.856 120.400 -0.152 0.000 2.636 161 D HA 0.166 4.806 4.640 0.000 0.000 0.275 161 D C 0.470 176.656 176.300 -0.191 0.000 1.130 161 D CA -0.891 53.008 54.000 -0.167 0.000 1.031 161 D CB -0.219 40.562 40.800 -0.032 0.000 1.451 161 D HN -0.217 nan 8.370 nan 0.000 0.505 162 W N -0.177 121.125 121.300 0.002 0.000 2.363 162 W HA -0.053 4.607 4.660 0.000 0.000 0.296 162 W C 1.388 177.913 176.519 0.010 0.000 1.212 162 W CA 0.809 58.156 57.345 0.004 0.000 1.260 162 W CB -0.121 29.342 29.460 0.005 0.000 1.131 162 W HN 0.416 nan 8.180 nan 0.000 0.530 163 D N -0.241 120.295 120.400 0.226 0.000 2.178 163 D HA -0.123 4.517 4.640 0.000 0.000 0.202 163 D C 2.199 178.563 176.300 0.106 0.000 0.974 163 D CA 1.601 55.693 54.000 0.152 0.000 0.841 163 D CB -0.661 40.203 40.800 0.108 0.000 0.953 163 D HN 0.087 nan 8.370 nan 0.000 0.478 164 A N 0.327 123.184 122.820 0.061 0.000 1.902 164 A HA -0.137 4.183 4.320 0.000 0.000 0.217 164 A C 2.476 180.080 177.584 0.033 0.000 1.181 164 A CA 1.218 53.270 52.037 0.026 0.000 0.623 164 A CB -0.716 18.274 19.000 -0.016 0.000 0.818 164 A HN 0.145 nan 8.150 nan 0.000 0.443 165 V N 0.224 120.158 119.914 0.033 0.000 2.332 165 V HA -0.306 3.814 4.120 0.000 0.000 0.248 165 V C 2.627 178.789 176.094 0.113 0.000 1.055 165 V CA 2.307 64.643 62.300 0.060 0.000 1.038 165 V CB -0.905 30.967 31.823 0.081 0.000 0.651 165 V HN 0.525 nan 8.190 nan 0.000 0.450 166 R N -0.550 120.046 120.500 0.160 0.000 2.081 166 R HA -0.145 4.195 4.340 0.000 0.000 0.235 166 R C 2.292 178.674 176.300 0.137 0.000 1.131 166 R CA 1.571 57.765 56.100 0.155 0.000 0.960 166 R CB -0.603 29.793 30.300 0.160 0.000 0.856 166 R HN 0.396 nan 8.270 nan 0.000 0.436 167 L N 1.233 122.522 121.223 0.110 0.000 2.012 167 L HA -0.163 4.177 4.340 0.000 0.000 0.210 167 L C 1.006 177.932 176.870 0.094 0.000 1.073 167 L CA 1.753 56.650 54.840 0.094 0.000 0.748 167 L CB -0.275 41.825 42.059 0.068 0.000 0.891 167 L HN 0.088 nan 8.230 nan 0.000 0.431 171 D N 1.045 121.555 120.400 0.183 0.000 2.350 171 D HA -0.105 4.535 4.640 0.000 0.000 0.216 171 D C 1.694 178.088 176.300 0.156 0.000 0.968 171 D CA 1.048 55.129 54.000 0.135 0.000 0.894 171 D CB 0.278 41.135 40.800 0.095 0.000 0.909 171 D HN 0.266 nan 8.370 nan 0.000 0.520 172 K N 0.029 120.566 120.400 0.229 0.000 2.404 172 K HA 0.146 4.466 4.320 0.000 0.000 0.194 172 K C 0.458 177.289 176.600 0.384 0.000 1.023 172 K CA -0.253 56.193 56.287 0.265 0.000 1.094 172 K CB 0.136 32.766 32.500 0.216 0.000 0.841 172 K HN 0.314 nan 8.250 nan 0.000 0.523 173 I N 1.228 121.996 120.570 0.330 0.000 2.752 173 I HA -0.153 4.017 4.170 0.000 0.000 0.289 173 I C 1.307 177.502 176.117 0.129 0.000 1.197 173 I CA 1.250 62.663 61.300 0.188 0.000 1.432 173 I CB 0.193 38.235 38.000 0.070 0.000 1.359 173 I HN 0.540 nan 8.210 nan 0.000 0.571 174 G N 3.891 112.755 108.800 0.107 0.000 2.195 174 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 174 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 174 G C -0.075 174.885 174.900 0.100 0.000 0.984 174 G CA -0.278 44.867 45.100 0.076 0.000 0.633 174 G HN 0.583 nan 8.290 nan 0.000 0.525 175 D N 0.101 120.594 120.400 0.156 0.000 2.387 175 D HA 0.541 5.181 4.640 0.000 0.000 0.255 175 D C 1.334 177.718 176.300 0.139 0.000 1.081 175 D CA 0.074 54.151 54.000 0.128 0.000 0.994 175 D CB 0.995 41.866 40.800 0.118 0.000 1.127 175 D HN 0.292 nan 8.370 nan 0.000 0.513 176 E N -1.132 119.120 120.200 0.087 0.000 2.489 176 E HA 0.137 4.487 4.350 0.000 0.000 0.204 176 E C -0.008 176.621 176.600 0.049 0.000 1.006 176 E CA -0.242 56.200 56.400 0.071 0.000 0.936 176 E CB 0.053 29.776 29.700 0.038 0.000 1.002 176 E HN 0.230 nan 8.360 nan 0.000 0.488 177 S N -1.762 113.959 115.700 0.034 0.000 2.611 177 S HA 0.726 5.196 4.470 0.000 0.000 0.268 177 S C -0.645 173.945 174.600 -0.017 0.000 1.156 177 S CA -0.383 57.815 58.200 -0.004 0.000 0.817 177 S CB 1.940 65.137 63.200 -0.005 0.000 1.122 177 S HN 0.045 nan 8.310 nan 0.000 0.466 178 T N 0.301 114.824 114.554 -0.052 0.000 2.853 178 T HA 0.676 5.026 4.350 0.000 0.000 0.311 178 T C -1.548 173.118 174.700 -0.057 0.000 1.307 178 T CA -0.270 61.799 62.100 -0.052 0.000 1.019 178 T CB 1.886 70.707 68.868 -0.078 0.000 1.264 178 T HN 0.820 nan 8.240 nan 0.000 0.497 179 T N 4.251 118.779 114.554 -0.044 0.000 2.797 179 T HA 0.634 4.984 4.350 0.000 0.000 0.279 179 T C -0.585 174.087 174.700 -0.047 0.000 0.991 179 T CA -0.628 61.447 62.100 -0.042 0.000 0.979 179 T CB 0.458 69.309 68.868 -0.029 0.000 0.943 179 T HN 0.425 nan 8.240 nan 0.000 0.444 180 I N 3.173 123.712 120.570 -0.051 0.000 2.378 180 I HA 0.307 4.477 4.170 0.000 0.000 0.291 180 I C 0.581 176.670 176.117 -0.046 0.000 0.992 180 I CA -0.728 60.540 61.300 -0.053 0.000 1.154 180 I CB 1.319 39.283 38.000 -0.060 0.000 1.315 180 I HN 0.527 nan 8.210 nan 0.000 0.448 181 T N 6.256 120.781 114.554 -0.047 0.000 2.771 181 T HA 0.520 4.870 4.350 0.000 0.000 0.291 181 T C 0.222 174.892 174.700 -0.051 0.000 0.954 181 T CA -0.420 61.654 62.100 -0.043 0.000 1.045 181 T CB 1.230 70.074 68.868 -0.040 0.000 0.917 181 T HN 0.515 nan 8.240 nan 0.000 0.484 182 V N 0.242 120.129 119.914 -0.044 0.000 3.001 182 V HA 1.023 5.143 4.120 0.000 0.000 0.314 182 V C -0.730 175.342 176.094 -0.038 0.000 1.099 182 V CA -1.503 60.770 62.300 -0.045 0.000 0.989 182 V CB 1.793 33.594 31.823 -0.037 0.000 1.040 182 V HN 0.976 nan 8.190 nan 0.000 0.434 183 A N 3.689 126.486 122.820 -0.039 0.000 2.340 183 A HA 0.945 5.265 4.320 0.000 0.000 0.297 183 A C -2.784 174.786 177.584 -0.023 0.000 1.195 183 A CA -1.698 50.321 52.037 -0.030 0.000 0.769 183 A CB 1.084 20.063 19.000 -0.034 0.000 1.163 183 A HN 0.775 nan 8.150 nan 0.000 0.472 191 R N 1.707 122.194 120.500 -0.022 0.000 2.686 191 R HA 0.353 4.693 4.340 0.000 0.000 0.286 191 R C -1.220 175.065 176.300 -0.024 0.000 0.969 191 R CA -0.651 55.437 56.100 -0.020 0.000 0.898 191 R CB 1.594 31.883 30.300 -0.018 0.000 1.183 191 R HN 0.424 nan 8.270 nan 0.000 0.456 192 D N 2.724 123.111 120.400 -0.022 0.000 2.255 192 D HA 0.264 4.904 4.640 0.000 0.000 0.249 192 D C -0.443 175.843 176.300 -0.025 0.000 1.078 192 D CA -0.075 53.910 54.000 -0.025 0.000 0.896 192 D CB 1.938 42.724 40.800 -0.023 0.000 1.194 192 D HN 0.344 nan 8.370 nan 0.000 0.429 193 V N -0.819 119.078 119.914 -0.030 0.000 2.588 193 V HA 0.499 4.619 4.120 0.000 0.000 0.304 193 V C -0.270 175.802 176.094 -0.036 0.000 1.042 193 V CA -1.045 61.237 62.300 -0.030 0.000 0.877 193 V CB 1.884 33.688 31.823 -0.032 0.000 0.996 193 V HN 0.305 nan 8.190 nan 0.000 0.425 194 K N 4.336 124.717 120.400 -0.032 0.000 2.227 194 K HA 0.610 4.930 4.320 0.000 0.000 0.280 194 K C -0.851 175.721 176.600 -0.048 0.000 1.041 194 K CA -0.590 55.675 56.287 -0.037 0.000 0.905 194 K CB 1.005 33.491 32.500 -0.024 0.000 1.068 194 K HN 0.827 nan 8.250 nan 0.000 0.470 195 L N 3.415 124.595 121.223 -0.072 0.000 2.292 195 L HA 0.191 4.531 4.340 0.000 0.000 0.284 195 L C 0.016 176.840 176.870 -0.077 0.000 1.065 195 L CA -0.720 54.061 54.840 -0.098 0.000 0.806 195 L CB 1.072 43.029 42.059 -0.169 0.000 1.175 195 L HN 0.645 nan 8.230 nan 0.000 0.431 196 D N 3.825 124.196 120.400 -0.048 0.000 2.339 196 D HA 0.209 4.849 4.640 0.000 0.000 0.241 196 D C 0.405 176.707 176.300 0.003 0.000 1.183 196 D CA -0.041 53.956 54.000 -0.006 0.000 0.859 196 D CB 1.222 42.039 40.800 0.027 0.000 1.067 196 D HN 0.388 nan 8.370 nan 0.000 0.484 197 L N 3.767 125.005 121.223 0.025 0.000 2.667 197 L HA 0.246 4.586 4.340 0.000 0.000 0.232 197 L C 2.168 179.141 176.870 0.172 0.000 1.138 197 L CA -0.245 54.657 54.840 0.105 0.000 0.921 197 L CB 0.138 42.283 42.059 0.142 0.000 1.180 197 L HN 0.234 nan 8.230 nan 0.000 0.487 198 R N -0.404 120.143 120.500 0.079 0.000 2.127 198 R HA -0.112 4.228 4.340 0.000 0.000 0.238 198 R C 1.094 177.306 176.300 -0.146 0.000 1.134 198 R CA 1.014 57.092 56.100 -0.037 0.000 0.975 198 R CB -0.123 30.120 30.300 -0.095 0.000 0.865 198 R HN 0.449 nan 8.270 nan 0.000 0.447 199 H N -2.103 117.043 119.070 0.126 0.000 2.487 199 H HA 0.009 4.565 4.556 -0.000 0.000 0.290 199 H C -0.576 174.877 175.328 0.208 0.000 1.081 199 H CA -0.473 55.651 56.048 0.127 0.000 1.116 199 H CB 0.001 29.815 29.762 0.086 0.000 1.560 199 H HN 0.132 nan 8.280 nan 0.000 0.548 200 W N 2.520 123.872 121.300 0.088 0.000 2.419 200 W HA 0.434 5.094 4.660 -0.000 0.000 0.312 200 W C -0.644 175.940 176.519 0.108 0.000 1.323 200 W CA -1.182 56.208 57.345 0.075 0.000 1.293 200 W CB 0.200 29.685 29.460 0.041 0.000 1.324 200 W HN 0.077 nan 8.180 nan 0.000 0.512 201 A N 9.184 132.082 122.820 0.130 0.000 2.466 201 A HA 0.639 4.959 4.320 0.000 0.000 0.291 201 A C -1.495 176.079 177.584 -0.016 0.000 1.234 201 A CA -0.589 51.441 52.037 -0.013 0.000 0.752 201 A CB -0.143 18.889 19.000 0.053 0.000 1.153 201 A HN 0.798 nan 8.150 nan 0.000 0.458 202 F N 0.146 119.817 119.950 -0.464 0.000 2.675 202 F HA 0.852 5.379 4.527 -0.000 0.000 0.324 202 F C -0.754 174.878 175.800 -0.279 0.000 1.106 202 F CA -0.975 56.830 58.000 -0.325 0.000 0.970 202 F CB 1.371 40.205 39.000 -0.277 0.000 1.385 202 F HN 0.328 nan 8.300 nan 0.000 0.489 203 E N 2.281 122.081 120.200 -0.666 0.000 2.220 203 E HA 0.242 4.592 4.350 0.000 0.000 0.256 203 E C -2.249 173.844 176.600 -0.844 0.000 0.881 203 E CA -2.017 53.976 56.400 -0.677 0.000 0.766 203 E CB 2.206 31.728 29.700 -0.297 0.000 1.187 203 E HN 0.381 nan 8.360 nan 0.000 0.419 204 P HA -0.077 nan 4.420 nan 0.000 0.229 204 P C 0.204 177.371 177.300 -0.223 0.000 1.160 204 P CA 0.882 63.599 63.100 -0.639 0.000 0.777 204 P CB 0.382 31.812 31.700 -0.450 0.000 0.814 205 D N -0.800 119.471 120.400 -0.214 0.000 2.340 205 D HA 0.034 4.674 4.640 0.000 0.000 0.220 205 D C 1.521 177.777 176.300 -0.074 0.000 1.039 205 D CA 0.633 54.568 54.000 -0.107 0.000 0.866 205 D CB 0.132 40.873 40.800 -0.099 0.000 0.913 205 D HN 0.148 nan 8.370 nan 0.000 0.523 206 K N -0.459 119.891 120.400 -0.084 0.000 2.502 206 K HA 0.217 4.537 4.320 0.000 0.000 0.211 206 K C -0.077 176.536 176.600 0.022 0.000 1.259 206 K CA 0.149 56.415 56.287 -0.034 0.000 0.983 206 K CB 1.636 34.106 32.500 -0.049 0.000 1.054 206 K HN 0.054 nan 8.250 nan 0.000 0.572 207 E N 1.100 121.340 120.200 0.067 0.000 2.340 207 E HA 0.104 4.454 4.350 0.000 0.000 0.273 207 E C -1.706 175.054 176.600 0.266 0.000 0.891 207 E CA -0.704 55.808 56.400 0.187 0.000 0.757 207 E CB 2.107 32.016 29.700 0.349 0.000 1.231 207 E HN -0.068 nan 8.360 nan 0.000 0.439 208 D N 3.219 123.732 120.400 0.189 0.000 2.343 208 D HA 0.073 4.713 4.640 0.000 0.000 0.255 208 D C -1.461 174.936 176.300 0.161 0.000 1.187 208 D CA -2.130 51.965 54.000 0.159 0.000 0.875 208 D CB 1.227 42.063 40.800 0.060 0.000 1.136 208 D HN 0.102 nan 8.370 nan 0.000 0.469 209 P HA -0.159 nan 4.420 nan 0.000 0.218 209 P C 1.648 178.910 177.300 -0.064 0.000 1.148 209 P CA 0.477 63.514 63.100 -0.104 0.000 0.822 209 P CB 0.426 32.154 31.700 0.046 0.000 0.784 210 V N 0.746 120.657 119.914 -0.005 0.000 2.295 210 V HA -0.219 3.901 4.120 0.000 0.000 0.246 210 V C 2.679 178.731 176.094 -0.069 0.000 1.049 210 V CA 2.488 64.767 62.300 -0.034 0.000 1.024 210 V CB -1.492 30.296 31.823 -0.059 0.000 0.648 210 V HN 0.179 nan 8.190 nan 0.000 0.447 211 S N 0.653 116.319 115.700 -0.056 0.000 2.382 211 S HA -0.201 4.269 4.470 0.000 0.000 0.228 211 S C 2.177 176.777 174.600 -0.000 0.000 1.027 211 S CA 1.618 59.794 58.200 -0.039 0.000 0.991 211 S CB -0.447 62.742 63.200 -0.018 0.000 0.823 211 S HN 0.812 nan 8.310 nan 0.000 0.469 212 S N 1.845 117.559 115.700 0.023 0.000 2.423 212 S HA 0.051 4.521 4.470 0.000 0.000 0.231 212 S C 1.548 176.204 174.600 0.092 0.000 1.014 212 S CA 0.652 58.910 58.200 0.097 0.000 0.965 212 S CB -0.581 62.663 63.200 0.072 0.000 0.785 212 S HN 0.491 nan 8.310 nan 0.000 0.495 213 L N 0.730 121.927 121.223 -0.044 0.000 2.591 213 L HA 0.368 4.708 4.340 0.000 0.000 0.228 213 L C 1.861 178.686 176.870 -0.075 0.000 1.133 213 L CA 0.374 55.126 54.840 -0.146 0.000 0.880 213 L CB -0.469 41.425 42.059 -0.275 0.000 1.033 213 L HN 0.597 nan 8.230 nan 0.000 0.450 214 G N 0.501 109.279 108.800 -0.036 0.000 2.163 214 G HA2 -0.222 3.738 3.960 0.000 0.000 0.213 214 G HA3 -0.222 3.738 3.960 0.000 0.000 0.213 214 G C 0.137 175.015 174.900 -0.037 0.000 0.991 214 G CA -0.468 44.616 45.100 -0.027 0.000 0.653 214 G HN 0.228 nan 8.290 nan 0.000 0.518 215 I N 1.440 121.979 120.570 -0.053 0.000 2.353 215 I HA 0.504 4.674 4.170 0.000 0.000 0.293 215 I C 0.312 176.348 176.117 -0.135 0.000 0.992 215 I CA -0.795 60.466 61.300 -0.066 0.000 1.268 215 I CB 1.149 39.130 38.000 -0.032 0.000 1.387 215 I HN -0.097 nan 8.210 nan 0.000 0.478 216 R N 6.194 126.613 120.500 -0.134 0.000 2.393 216 R HA 0.425 4.765 4.340 0.000 0.000 0.315 216 R C -2.672 173.490 176.300 -0.230 0.000 0.952 216 R CA -2.072 53.917 56.100 -0.186 0.000 0.842 216 R CB 1.633 31.868 30.300 -0.108 0.000 1.163 216 R HN 0.217 nan 8.270 nan 0.000 0.450 217 P HA 0.032 nan 4.420 nan 0.000 0.267 217 P C 0.158 177.393 177.300 -0.110 0.000 1.200 217 P CA -0.051 62.784 63.100 -0.442 0.000 0.772 217 P CB 0.676 31.810 31.700 -0.943 0.000 0.855 218 R N 0.000 120.540 120.500 0.067 0.000 2.786 218 R HA 0.000 4.340 4.340 0.000 0.000 0.208 218 R CA 0.000 56.138 56.100 0.063 0.000 0.921 218 R CB 0.000 30.361 30.300 0.102 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535