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 1cl7_1_I DATA FIRST_RESID 141 DATA SEQUENCE SMVTLGcLVK GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV DATA SEQUENCE PSSPRPSETV TcNVAHPASS TKVDKKIVPR DC 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 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S C 0.000 174.588 174.600 -0.021 0.000 1.055 141 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 141 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 142 M N 3.139 122.724 119.600 -0.026 0.000 2.465 142 M HA 0.588 5.068 4.480 0.000 0.000 0.316 142 M C -0.780 175.495 176.300 -0.042 0.000 1.121 142 M CA -0.796 54.482 55.300 -0.037 0.000 0.934 142 M CB 1.753 34.327 32.600 -0.043 0.000 1.692 142 M HN 0.343 nan 8.290 nan 0.000 0.444 143 V N 1.959 121.842 119.914 -0.052 0.000 2.357 143 V HA 0.415 4.535 4.120 0.000 0.000 0.284 143 V C 0.072 176.114 176.094 -0.087 0.000 1.018 143 V CA -0.595 61.672 62.300 -0.054 0.000 0.841 143 V CB 1.430 33.229 31.823 -0.041 0.000 0.991 143 V HN 0.857 nan 8.190 nan 0.000 0.437 144 T N 7.081 121.584 114.554 -0.086 0.000 2.738 144 T HA 0.550 4.900 4.350 0.000 0.000 0.298 144 T C -0.180 174.462 174.700 -0.096 0.000 0.962 144 T CA -0.278 61.748 62.100 -0.122 0.000 0.972 144 T CB 0.469 69.276 68.868 -0.100 0.000 0.928 144 T HN 0.196 nan 8.240 nan 0.000 0.474 145 L N 2.342 123.477 121.223 -0.146 0.000 2.397 145 L HA 0.949 5.289 4.340 0.000 0.000 0.266 145 L C 0.960 177.810 176.870 -0.034 0.000 1.040 145 L CA -0.549 54.262 54.840 -0.049 0.000 0.800 145 L CB 0.727 42.789 42.059 0.006 0.000 1.324 145 L HN 0.771 nan 8.230 nan 0.000 0.469 146 G N -1.572 107.347 108.800 0.199 0.000 2.749 146 G HA2 0.533 4.493 3.960 0.000 0.000 0.300 146 G HA3 0.533 4.493 3.960 0.000 0.000 0.300 146 G C -2.027 173.188 174.900 0.524 0.000 1.352 146 G CA -0.322 44.981 45.100 0.338 0.000 0.789 146 G HN 0.641 nan 8.290 nan 0.000 0.509 147 c N 0.162 118.991 118.600 0.382 0.000 2.817 147 c HA 0.546 5.116 4.570 0.000 0.000 0.385 147 c C -1.183 172.981 174.090 0.125 0.000 1.050 147 c CA -0.746 55.689 56.329 0.176 0.000 1.245 147 c CB 0.119 42.618 42.510 -0.017 0.000 1.706 147 c HN 0.869 nan 8.230 nan 0.000 0.488 148 L N 7.881 129.154 121.223 0.083 0.000 2.282 148 L HA 0.621 4.961 4.340 0.000 0.000 0.287 148 L C -0.416 176.486 176.870 0.053 0.000 1.075 148 L CA 0.321 55.207 54.840 0.077 0.000 0.839 148 L CB 0.858 42.956 42.059 0.066 0.000 1.219 148 L HN 0.508 nan 8.230 nan 0.000 0.434 149 V N 5.522 125.475 119.914 0.064 0.000 2.364 149 V HA 0.512 4.632 4.120 0.000 0.000 0.272 149 V C 0.081 176.262 176.094 0.146 0.000 1.036 149 V CA -0.568 61.758 62.300 0.045 0.000 0.880 149 V CB 0.890 32.692 31.823 -0.034 0.000 0.991 149 V HN 0.790 nan 8.190 nan 0.000 0.460 150 K N 3.194 123.683 120.400 0.148 0.000 2.525 150 K HA 0.621 4.941 4.320 0.000 0.000 0.254 150 K C 0.373 177.063 176.600 0.149 0.000 0.934 150 K CA 0.128 56.513 56.287 0.162 0.000 0.802 150 K CB 1.884 34.439 32.500 0.091 0.000 1.295 150 K HN 0.912 nan 8.250 nan 0.000 0.433 151 G N 2.476 111.344 108.800 0.115 0.000 2.137 151 G HA2 -0.270 3.690 3.960 0.000 0.000 0.237 151 G HA3 -0.270 3.690 3.960 0.000 0.000 0.237 151 G C -0.670 174.293 174.900 0.105 0.000 1.002 151 G CA 0.764 45.904 45.100 0.068 0.000 0.702 151 G HN 0.666 nan 8.290 nan 0.000 0.515 152 Y N -1.536 118.788 120.300 0.039 0.000 2.453 152 Y HA 0.859 5.409 4.550 0.000 0.000 0.326 152 Y C -0.346 175.682 175.900 0.212 0.000 1.186 152 Y CA -2.624 55.466 58.100 -0.017 0.000 1.200 152 Y CB 1.357 39.588 38.460 -0.381 0.000 1.247 152 Y HN 0.446 nan 8.280 nan 0.000 0.482 153 F N 2.959 123.019 119.950 0.184 0.000 2.654 153 F HA 0.558 5.086 4.527 0.000 0.000 0.314 153 F C -2.752 173.305 175.800 0.428 0.000 1.116 153 F CA -1.920 56.229 58.000 0.249 0.000 1.017 153 F CB 1.790 40.870 39.000 0.133 0.000 1.285 153 F HN 0.457 nan 8.300 nan 0.000 0.448 154 P HA 0.375 nan 4.420 nan 0.000 0.320 154 P C -1.049 176.184 177.300 -0.111 0.000 1.402 154 P CA 0.102 62.528 63.100 -1.124 0.000 0.873 154 P CB 0.597 31.646 31.700 -1.086 0.000 2.179 155 E N -0.919 119.182 120.200 -0.165 0.000 2.316 155 E HA 0.479 4.829 4.350 0.000 0.000 0.258 155 E C -2.185 174.412 176.600 -0.006 0.000 0.952 155 E CA -1.666 54.748 56.400 0.023 0.000 0.818 155 E CB 1.075 30.651 29.700 -0.208 0.000 1.260 155 E HN 0.349 nan 8.360 nan 0.000 0.416 156 P HA 0.382 nan 4.420 nan 0.000 0.332 156 P C -1.325 175.983 177.300 0.014 0.000 1.256 156 P CA -0.621 62.492 63.100 0.022 0.000 0.819 156 P CB 1.120 32.800 31.700 -0.034 0.000 1.377 157 V N -3.187 116.644 119.914 -0.139 0.000 2.488 157 V HA 0.496 4.616 4.120 0.000 0.000 0.293 157 V C -0.197 175.805 176.094 -0.154 0.000 1.027 157 V CA -0.616 61.545 62.300 -0.231 0.000 0.862 157 V CB 0.349 31.798 31.823 -0.623 0.000 1.008 157 V HN 0.653 nan 8.190 nan 0.000 0.428 158 T N 1.888 116.379 114.554 -0.105 0.000 2.727 158 T HA 0.579 4.929 4.350 0.000 0.000 0.295 158 T C -0.001 174.636 174.700 -0.104 0.000 0.915 158 T CA -0.399 61.652 62.100 -0.081 0.000 1.066 158 T CB 0.658 69.491 68.868 -0.059 0.000 0.891 158 T HN 0.827 nan 8.240 nan 0.000 0.516 159 V N 4.499 124.358 119.914 -0.092 0.000 2.364 159 V HA 0.436 4.556 4.120 0.000 0.000 0.272 159 V C 0.722 176.754 176.094 -0.103 0.000 1.036 159 V CA -0.527 61.685 62.300 -0.146 0.000 0.880 159 V CB 0.980 32.746 31.823 -0.096 0.000 0.991 159 V HN 1.032 nan 8.190 nan 0.000 0.460 160 T N 3.705 118.145 114.554 -0.191 0.000 2.940 160 T HA 0.662 5.012 4.350 0.000 0.000 0.288 160 T C -1.372 173.197 174.700 -0.218 0.000 1.045 160 T CA -0.327 61.731 62.100 -0.071 0.000 1.018 160 T CB 1.430 70.272 68.868 -0.044 0.000 1.151 160 T HN 0.630 nan 8.240 nan 0.000 0.529 161 W N 1.131 122.425 121.300 -0.009 0.000 2.900 161 W HA 0.442 5.102 4.660 0.000 0.000 0.336 161 W C 0.172 176.687 176.519 -0.006 0.000 1.064 161 W CA -0.602 56.739 57.345 -0.006 0.000 1.237 161 W CB 0.446 29.903 29.460 -0.005 0.000 1.391 161 W HN 0.819 nan 8.180 nan 0.000 0.468 162 N N 2.336 121.157 118.700 0.201 0.000 2.756 162 N HA -0.238 4.502 4.740 0.000 0.000 0.248 162 N C 0.293 175.847 175.510 0.073 0.000 1.062 162 N CA 1.013 54.136 53.050 0.122 0.000 0.696 162 N CB -0.865 37.699 38.487 0.128 0.000 0.946 162 N HN 0.495 nan 8.380 nan 0.000 0.548 163 S N -1.943 113.781 115.700 0.040 0.000 3.402 163 S HA -0.217 4.253 4.470 0.000 0.000 0.329 163 S C 1.396 176.012 174.600 0.028 0.000 1.194 163 S CA 1.829 60.039 58.200 0.017 0.000 0.951 163 S CB -1.464 61.743 63.200 0.011 0.000 0.975 163 S HN 1.429 nan 8.310 nan 0.000 0.574 164 G N -0.551 108.282 108.800 0.054 0.000 2.159 164 G HA2 -0.279 3.681 3.960 0.000 0.000 0.227 164 G HA3 -0.279 3.681 3.960 0.000 0.000 0.227 164 G C 0.652 175.586 174.900 0.057 0.000 0.986 164 G CA 0.679 45.812 45.100 0.056 0.000 0.651 164 G HN 1.565 nan 8.290 nan 0.000 0.523 165 S N -0.729 115.009 115.700 0.063 0.000 2.558 165 S HA 0.442 4.912 4.470 0.000 0.000 0.217 165 S C 0.923 175.554 174.600 0.052 0.000 0.975 165 S CA 0.116 58.345 58.200 0.049 0.000 0.912 165 S CB 0.160 63.384 63.200 0.040 0.000 0.776 165 S HN 0.484 nan 8.310 nan 0.000 0.526 166 L N 3.140 124.411 121.223 0.080 0.000 2.371 166 L HA 0.388 4.728 4.340 0.000 0.000 0.262 166 L C 0.798 177.697 176.870 0.048 0.000 1.054 166 L CA -0.378 54.494 54.840 0.053 0.000 0.924 166 L CB 0.986 43.081 42.059 0.061 0.000 1.295 166 L HN 0.365 nan 8.230 nan 0.000 0.441 167 S N -1.341 114.375 115.700 0.027 0.000 2.557 167 S HA 0.095 4.565 4.470 0.000 0.000 0.223 167 S C 0.599 175.201 174.600 0.003 0.000 0.969 167 S CA -0.447 57.767 58.200 0.023 0.000 0.927 167 S CB 0.455 63.666 63.200 0.019 0.000 0.806 167 S HN 0.426 nan 8.310 nan 0.000 0.489 168 S N 0.713 116.406 115.700 -0.012 0.000 2.608 168 S HA 0.592 5.063 4.470 0.000 0.000 0.291 168 S C 0.845 175.420 174.600 -0.041 0.000 1.146 168 S CA 0.188 58.376 58.200 -0.020 0.000 1.043 168 S CB 0.561 63.746 63.200 -0.024 0.000 1.037 168 S HN 1.188 nan 8.310 nan 0.000 0.520 169 G N 1.747 110.537 108.800 -0.017 0.000 2.216 169 G HA2 -0.127 3.833 3.960 0.000 0.000 0.263 169 G HA3 -0.127 3.833 3.960 0.000 0.000 0.263 169 G C -0.137 174.696 174.900 -0.112 0.000 0.837 169 G CA 0.844 45.927 45.100 -0.029 0.000 1.227 169 G HN 1.434 nan 8.290 nan 0.000 0.407 170 V N 2.690 122.616 119.914 0.019 0.000 2.524 170 V HA 0.704 4.824 4.120 0.000 0.000 0.297 170 V C -0.370 175.844 176.094 0.200 0.000 1.035 170 V CA -1.126 61.143 62.300 -0.051 0.000 0.867 170 V CB 1.318 33.099 31.823 -0.069 0.000 1.004 170 V HN 0.546 nan 8.190 nan 0.000 0.426 171 H N 3.819 122.770 119.070 -0.200 0.000 2.658 171 H HA 0.510 5.066 4.556 0.000 0.000 0.337 171 H C -0.664 174.468 175.328 -0.327 0.000 1.009 171 H CA -0.810 55.027 56.048 -0.351 0.000 1.231 171 H CB 2.173 31.541 29.762 -0.655 0.000 1.508 171 H HN 0.625 nan 8.280 nan 0.000 0.517 172 T N 4.420 118.913 114.554 -0.102 0.000 2.749 172 T HA 0.233 4.584 4.350 0.000 0.000 0.287 172 T C -0.102 174.555 174.700 -0.073 0.000 0.970 172 T CA -0.510 61.600 62.100 0.017 0.000 0.980 172 T CB 0.254 69.163 68.868 0.069 0.000 0.924 172 T HN 0.231 nan 8.240 nan 0.000 0.456 173 F N 3.414 123.441 119.950 0.129 0.000 2.370 173 F HA 0.408 4.935 4.527 0.000 0.000 0.324 173 F C -1.773 174.085 175.800 0.096 0.000 1.116 173 F CA -2.500 55.564 58.000 0.107 0.000 1.123 173 F CB 0.365 39.430 39.000 0.109 0.000 1.238 173 F HN 0.324 nan 8.300 nan 0.000 0.536 174 P HA 0.131 nan 4.420 nan 0.000 0.267 174 P C -0.909 176.519 177.300 0.213 0.000 1.205 174 P CA -0.110 63.113 63.100 0.204 0.000 0.765 174 P CB 0.517 32.319 31.700 0.169 0.000 0.828 175 A N 3.141 126.084 122.820 0.205 0.000 2.406 175 A HA 0.450 4.770 4.320 0.000 0.000 0.243 175 A C 0.623 178.375 177.584 0.280 0.000 1.082 175 A CA 0.046 52.241 52.037 0.263 0.000 0.786 175 A CB -0.133 19.031 19.000 0.274 0.000 1.029 175 A HN 0.458 nan 8.150 nan 0.000 0.495 176 V N -1.572 118.502 119.914 0.267 0.000 4.665 176 V HA 0.761 4.881 4.120 0.000 0.000 0.293 176 V C -0.872 175.251 176.094 0.048 0.000 1.444 176 V CA -0.990 61.409 62.300 0.165 0.000 0.868 176 V CB 1.034 32.902 31.823 0.075 0.000 1.311 176 V HN 0.647 nan 8.190 nan 0.000 0.455 177 L N 0.963 122.138 121.223 -0.081 0.000 2.504 177 L HA 0.471 4.811 4.340 0.000 0.000 0.265 177 L C 0.502 177.298 176.870 -0.125 0.000 0.975 177 L CA -0.032 54.676 54.840 -0.220 0.000 0.864 177 L CB 0.883 42.767 42.059 -0.293 0.000 1.212 177 L HN 0.907 nan 8.230 nan 0.000 0.416 178 Q N 1.318 121.056 119.800 -0.104 0.000 2.291 178 Q HA -0.076 4.264 4.340 0.000 0.000 0.206 178 Q C 1.328 177.280 176.000 -0.080 0.000 0.976 178 Q CA 1.719 57.482 55.803 -0.067 0.000 0.875 178 Q CB 0.589 29.298 28.738 -0.048 0.000 0.927 178 Q HN 0.807 nan 8.270 nan 0.000 0.450 179 S N -2.660 112.970 115.700 -0.117 0.000 6.848 179 S HA 0.030 4.500 4.470 0.000 0.000 0.083 179 S C -0.655 173.842 174.600 -0.171 0.000 1.436 179 S CA 0.161 58.291 58.200 -0.118 0.000 1.070 179 S CB -0.789 62.355 63.200 -0.092 0.000 1.519 179 S HN 0.225 nan 8.310 nan 0.000 0.563 180 D N 1.254 121.544 120.400 -0.183 0.000 2.395 180 D HA 0.418 5.058 4.640 0.000 0.000 0.213 180 D C -0.549 175.565 176.300 -0.309 0.000 1.110 180 D CA 0.221 54.068 54.000 -0.254 0.000 0.835 180 D CB 0.491 41.151 40.800 -0.234 0.000 0.965 180 D HN 0.175 nan 8.370 nan 0.000 0.505 181 L N 0.161 121.236 121.223 -0.247 0.000 2.333 181 L HA 0.386 4.726 4.340 0.000 0.000 0.263 181 L C -0.448 176.256 176.870 -0.277 0.000 1.014 181 L CA -0.843 53.885 54.840 -0.187 0.000 0.820 181 L CB 0.923 42.930 42.059 -0.087 0.000 1.352 181 L HN -0.121 nan 8.230 nan 0.000 0.421 182 Y N 0.014 120.115 120.300 -0.331 0.000 2.308 182 Y HA 0.415 4.965 4.550 0.000 0.000 0.329 182 Y C 0.628 176.287 175.900 -0.402 0.000 1.111 182 Y CA 0.019 57.844 58.100 -0.458 0.000 1.179 182 Y CB 1.583 39.580 38.460 -0.772 0.000 1.201 182 Y HN 0.432 nan 8.280 nan 0.000 0.483 183 T N 5.104 119.709 114.554 0.085 0.000 2.863 183 T HA 0.698 5.048 4.350 0.000 0.000 0.285 183 T C -1.262 173.593 174.700 0.259 0.000 1.009 183 T CA -0.734 61.471 62.100 0.175 0.000 0.989 183 T CB 1.372 70.296 68.868 0.094 0.000 1.004 183 T HN 0.593 nan 8.240 nan 0.000 0.455 184 L N 0.917 122.315 121.223 0.291 0.000 2.600 184 L HA 0.859 5.199 4.340 0.000 0.000 0.257 184 L C -1.400 175.596 176.870 0.210 0.000 1.048 184 L CA -0.396 54.601 54.840 0.260 0.000 0.869 184 L CB 2.138 44.371 42.059 0.291 0.000 1.482 184 L HN 0.728 nan 8.230 nan 0.000 0.408 185 S N 0.393 116.246 115.700 0.254 0.000 2.685 185 S HA 0.803 5.273 4.470 0.000 0.000 0.282 185 S C -1.527 173.311 174.600 0.396 0.000 1.159 185 S CA -0.586 57.781 58.200 0.278 0.000 0.833 185 S CB 1.845 65.186 63.200 0.236 0.000 1.151 185 S HN 0.712 nan 8.310 nan 0.000 0.485 186 S N 0.943 116.890 115.700 0.412 0.000 2.533 186 S HA 0.715 5.185 4.470 0.000 0.000 0.271 186 S C -1.299 173.587 174.600 0.477 0.000 1.143 186 S CA -0.450 58.026 58.200 0.461 0.000 0.891 186 S CB 1.227 64.728 63.200 0.501 0.000 1.105 186 S HN 0.993 nan 8.310 nan 0.000 0.468 187 S N 2.336 118.149 115.700 0.189 0.000 2.566 187 S HA 0.886 5.356 4.470 0.000 0.000 0.298 187 S C -1.234 173.039 174.600 -0.544 0.000 1.083 187 S CA -0.718 57.404 58.200 -0.130 0.000 0.978 187 S CB 1.740 64.886 63.200 -0.090 0.000 1.073 187 S HN 1.236 nan 8.310 nan 0.000 0.491 188 V N 2.587 122.052 119.914 -0.749 0.000 2.624 188 V HA 0.578 4.698 4.120 0.000 0.000 0.294 188 V C -0.447 175.366 176.094 -0.468 0.000 1.077 188 V CA 0.070 61.909 62.300 -0.769 0.000 0.905 188 V CB 1.827 32.854 31.823 -1.326 0.000 1.025 188 V HN 1.285 nan 8.190 nan 0.000 0.440 189 T N 5.062 119.430 114.554 -0.310 0.000 2.762 189 T HA 0.666 5.016 4.350 0.000 0.000 0.303 189 T C -0.159 174.445 174.700 -0.160 0.000 0.977 189 T CA -0.105 61.875 62.100 -0.201 0.000 0.961 189 T CB 0.878 69.657 68.868 -0.149 0.000 0.944 189 T HN 1.140 nan 8.240 nan 0.000 0.481 190 V N 1.724 121.555 119.914 -0.138 0.000 3.096 190 V HA 0.789 4.909 4.120 0.000 0.000 0.319 190 V C -2.773 173.284 176.094 -0.061 0.000 1.082 190 V CA -3.207 59.037 62.300 -0.094 0.000 1.022 190 V CB 0.760 32.536 31.823 -0.079 0.000 1.103 190 V HN 0.564 nan 8.190 nan 0.000 0.455 191 P HA 0.252 nan 4.420 nan 0.000 0.269 191 P C 0.655 177.939 177.300 -0.026 0.000 1.215 191 P CA 0.202 63.284 63.100 -0.030 0.000 0.780 191 P CB 0.727 32.414 31.700 -0.021 0.000 0.898 192 S N 1.325 117.012 115.700 -0.021 0.000 2.351 192 S HA -0.181 4.289 4.470 0.000 0.000 0.220 192 S C 1.983 176.576 174.600 -0.011 0.000 1.035 192 S CA 2.145 60.335 58.200 -0.017 0.000 1.031 192 S CB -1.155 62.037 63.200 -0.014 0.000 0.928 192 S HN 0.692 nan 8.310 nan 0.000 0.433 193 S N 3.030 118.725 115.700 -0.009 0.000 2.393 193 S HA -0.161 4.309 4.470 0.000 0.000 0.235 193 S C -0.322 174.276 174.600 -0.002 0.000 1.061 193 S CA 1.860 60.057 58.200 -0.005 0.000 1.129 193 S CB -2.367 60.830 63.200 -0.005 0.000 1.011 193 S HN 0.525 nan 8.310 nan 0.000 0.436 194 P HA -0.084 nan 4.420 nan 0.000 0.220 194 P C 1.671 178.974 177.300 0.005 0.000 1.152 194 P CA 0.940 64.041 63.100 0.001 0.000 0.812 194 P CB -0.141 31.559 31.700 -0.000 0.000 0.792 195 R N 1.050 121.551 120.500 0.001 0.000 2.103 195 R HA -0.120 4.220 4.340 0.000 0.000 0.234 195 R C -0.624 175.685 176.300 0.014 0.000 1.132 195 R CA 2.429 58.534 56.100 0.008 0.000 0.925 195 R CB -2.143 28.156 30.300 -0.001 0.000 0.842 195 R HN 0.137 nan 8.270 nan 0.000 0.430 196 P HA -0.035 nan 4.420 nan 0.000 0.216 196 P C 1.301 178.608 177.300 0.012 0.000 1.150 196 P CA 1.476 64.583 63.100 0.011 0.000 0.837 196 P CB -0.079 31.625 31.700 0.007 0.000 0.786 197 S N -1.335 114.371 115.700 0.010 0.000 2.369 197 S HA -0.155 4.315 4.470 0.000 0.000 0.225 197 S C 0.975 175.583 174.600 0.013 0.000 1.043 197 S CA 1.363 59.569 58.200 0.010 0.000 1.074 197 S CB -0.295 62.910 63.200 0.008 0.000 0.962 197 S HN 0.197 nan 8.310 nan 0.000 0.433 198 E N -2.122 118.089 120.200 0.017 0.000 1.143 198 E HA 0.071 4.421 4.350 0.000 0.000 0.176 198 E C -1.160 175.458 176.600 0.030 0.000 2.245 198 E CA 0.034 56.447 56.400 0.022 0.000 1.310 198 E CB -0.130 29.581 29.700 0.018 0.000 1.085 198 E HN 0.152 nan 8.360 nan 0.000 0.779 199 T N 0.308 114.881 114.554 0.032 0.000 2.910 199 T HA -0.105 4.245 4.350 0.000 0.000 0.459 199 T C -0.292 174.447 174.700 0.064 0.000 0.777 199 T CA 0.782 62.907 62.100 0.042 0.000 2.387 199 T CB -1.162 67.727 68.868 0.034 0.000 1.610 199 T HN 0.221 nan 8.240 nan 0.000 0.515 200 V N 2.754 122.717 119.914 0.082 0.000 2.538 200 V HA 0.358 4.478 4.120 0.000 0.000 0.265 200 V C 0.198 176.390 176.094 0.163 0.000 0.977 200 V CA -0.645 61.739 62.300 0.140 0.000 0.852 200 V CB 2.030 33.929 31.823 0.127 0.000 1.058 200 V HN 0.726 nan 8.190 nan 0.000 0.462 201 T N 2.575 117.219 114.554 0.150 0.000 2.829 201 T HA 0.336 4.686 4.350 0.000 0.000 0.280 201 T C -0.329 174.324 174.700 -0.079 0.000 0.999 201 T CA -0.357 61.771 62.100 0.048 0.000 0.983 201 T CB 1.704 70.574 68.868 0.003 0.000 0.968 201 T HN 0.650 nan 8.240 nan 0.000 0.446 202 c N 4.148 122.555 118.600 -0.323 0.000 2.347 202 c HA 0.534 5.104 4.570 0.000 0.000 0.353 202 c C -0.151 173.634 174.090 -0.509 0.000 1.273 202 c CA -0.702 55.118 56.329 -0.848 0.000 1.861 202 c CB -1.556 40.421 42.510 -0.890 0.000 2.420 202 c HN 0.921 nan 8.230 nan 0.000 0.542 203 N N 4.161 122.546 118.700 -0.525 0.000 2.626 203 N HA 0.413 5.153 4.740 0.000 0.000 0.242 203 N C -0.657 174.695 175.510 -0.263 0.000 1.005 203 N CA -0.441 52.433 53.050 -0.293 0.000 0.905 203 N CB 1.665 40.036 38.487 -0.193 0.000 1.128 203 N HN 0.677 nan 8.380 nan 0.000 0.512 204 V N 0.373 120.154 119.914 -0.222 0.000 2.394 204 V HA 0.895 5.015 4.120 0.000 0.000 0.282 204 V C -0.114 175.902 176.094 -0.129 0.000 1.031 204 V CA -0.769 61.419 62.300 -0.187 0.000 0.881 204 V CB 0.809 32.510 31.823 -0.203 0.000 0.982 204 V HN 0.552 nan 8.190 nan 0.000 0.451 205 A N 4.436 127.191 122.820 -0.108 0.000 2.288 205 A HA 0.705 5.025 4.320 0.000 0.000 0.320 205 A C -0.636 176.931 177.584 -0.029 0.000 1.217 205 A CA -0.511 51.487 52.037 -0.064 0.000 0.840 205 A CB 0.637 19.600 19.000 -0.062 0.000 1.179 205 A HN 1.380 nan 8.150 nan 0.000 0.504 206 H N 3.890 122.881 119.070 -0.132 0.000 2.675 206 H HA 0.426 4.982 4.556 0.000 0.000 0.258 206 H C -2.370 172.908 175.328 -0.083 0.000 1.271 206 H CA -2.075 53.889 56.048 -0.139 0.000 1.462 206 H CB 1.045 30.716 29.762 -0.152 0.000 1.467 206 H HN 0.354 nan 8.280 nan 0.000 0.501 207 P HA -0.348 nan 4.420 nan 0.000 0.222 207 P C 1.221 178.360 177.300 -0.268 0.000 1.155 207 P CA 2.825 65.804 63.100 -0.202 0.000 0.890 207 P CB 0.231 31.839 31.700 -0.153 0.000 0.790 208 A N -0.871 121.669 122.820 -0.466 0.000 1.835 208 A HA -0.186 4.135 4.320 0.000 0.000 0.215 208 A C 2.207 179.643 177.584 -0.246 0.000 1.199 208 A CA 2.455 54.276 52.037 -0.361 0.000 0.615 208 A CB -1.500 17.246 19.000 -0.424 0.000 0.838 208 A HN 0.228 nan 8.150 nan 0.000 0.444 209 S N 0.266 115.798 115.700 -0.279 0.000 2.595 209 S HA 0.078 4.548 4.470 0.000 0.000 0.235 209 S C 0.828 175.400 174.600 -0.047 0.000 0.974 209 S CA 0.783 58.951 58.200 -0.052 0.000 0.942 209 S CB -0.345 62.921 63.200 0.110 0.000 0.766 209 S HN 0.687 nan 8.310 nan 0.000 0.536 210 S N 0.823 116.466 115.700 -0.094 0.000 3.473 210 S HA -0.151 4.319 4.470 0.000 0.000 0.339 210 S C 0.208 174.788 174.600 -0.032 0.000 1.148 210 S CA 0.872 59.035 58.200 -0.062 0.000 0.969 210 S CB -2.005 61.168 63.200 -0.045 0.000 0.936 210 S HN 0.643 nan 8.310 nan 0.000 0.530 211 T N 2.811 117.355 114.554 -0.016 0.000 2.837 211 T HA 0.466 4.816 4.350 0.000 0.000 0.285 211 T C -0.012 174.686 174.700 -0.003 0.000 0.984 211 T CA -0.556 61.549 62.100 0.008 0.000 1.049 211 T CB 0.938 69.836 68.868 0.050 0.000 0.947 211 T HN 0.006 nan 8.240 nan 0.000 0.472 212 K N 2.655 123.046 120.400 -0.015 0.000 2.426 212 K HA 0.722 5.042 4.320 0.000 0.000 0.254 212 K C -1.311 175.269 176.600 -0.034 0.000 0.936 212 K CA -0.702 55.566 56.287 -0.032 0.000 0.801 212 K CB 2.519 34.998 32.500 -0.035 0.000 1.139 212 K HN 0.344 nan 8.250 nan 0.000 0.424 213 V N 2.936 122.819 119.914 -0.051 0.000 2.851 213 V HA 0.370 4.490 4.120 0.000 0.000 0.307 213 V C -1.273 174.769 176.094 -0.086 0.000 1.129 213 V CA -0.916 61.352 62.300 -0.055 0.000 0.932 213 V CB 2.495 34.290 31.823 -0.046 0.000 1.024 213 V HN 0.895 nan 8.190 nan 0.000 0.426 214 D N 3.266 123.615 120.400 -0.084 0.000 2.857 214 D HA 0.529 5.169 4.640 0.000 0.000 0.227 214 D C -1.303 174.941 176.300 -0.093 0.000 1.192 214 D CA -0.822 53.108 54.000 -0.117 0.000 0.857 214 D CB 3.153 43.884 40.800 -0.115 0.000 1.645 214 D HN 0.346 nan 8.370 nan 0.000 0.482 215 K N 1.008 121.339 120.400 -0.115 0.000 2.397 215 K HA 0.281 4.601 4.320 0.000 0.000 0.253 215 K C -0.394 176.175 176.600 -0.053 0.000 0.932 215 K CA -0.901 55.344 56.287 -0.070 0.000 0.795 215 K CB 2.878 35.345 32.500 -0.056 0.000 1.159 215 K HN 0.403 nan 8.250 nan 0.000 0.424 216 K N 2.023 122.414 120.400 -0.015 0.000 2.185 216 K HA 0.315 4.636 4.320 0.000 0.000 0.271 216 K C -0.370 176.253 176.600 0.039 0.000 1.013 216 K CA -0.588 55.711 56.287 0.019 0.000 0.943 216 K CB 0.561 33.073 32.500 0.020 0.000 0.998 216 K HN 0.207 nan 8.250 nan 0.000 0.468 217 I N 2.621 123.237 120.570 0.076 0.000 2.371 217 I HA 0.069 4.239 4.170 0.000 0.000 0.290 217 I C -0.437 175.714 176.117 0.057 0.000 1.028 217 I CA -0.299 61.050 61.300 0.083 0.000 1.345 217 I CB 1.529 39.611 38.000 0.136 0.000 1.407 217 I HN 0.528 nan 8.210 nan 0.000 0.501 218 V N 4.865 124.806 119.914 0.044 0.000 2.540 218 V HA 0.535 4.655 4.120 0.000 0.000 0.302 218 V C -1.893 174.219 176.094 0.030 0.000 1.035 218 V CA -1.543 60.776 62.300 0.032 0.000 0.873 218 V CB 1.198 33.036 31.823 0.025 0.000 0.992 218 V HN 0.580 nan 8.190 nan 0.000 0.428 219 P HA -0.192 nan 4.420 nan 0.000 0.220 219 P C 1.249 178.560 177.300 0.018 0.000 1.155 219 P CA 2.031 65.143 63.100 0.020 0.000 0.880 219 P CB -0.025 31.685 31.700 0.016 0.000 0.790 220 R N -3.436 117.074 120.500 0.017 0.000 2.902 220 R HA -0.227 4.113 4.340 0.000 0.000 0.237 220 R C 0.792 177.099 176.300 0.012 0.000 0.777 220 R CA 1.993 58.102 56.100 0.015 0.000 1.747 220 R CB -2.028 28.282 30.300 0.016 0.000 1.248 220 R HN 0.168 nan 8.270 nan 0.000 0.577 221 D N -2.420 117.987 120.400 0.011 0.000 3.996 221 D HA -0.259 4.381 4.640 0.000 0.000 0.140 221 D C 0.586 176.891 176.300 0.008 0.000 0.829 221 D CA 1.766 55.771 54.000 0.009 0.000 1.111 221 D CB -1.218 39.587 40.800 0.008 0.000 0.516 221 D HN 0.540 nan 8.370 nan 0.000 0.517 222 C N 0.000 119.304 119.300 0.007 0.000 2.653 222 C HA 0.000 4.460 4.460 0.000 0.000 0.325 222 C CA 0.000 59.022 59.018 0.006 0.000 1.963 222 C CB 0.000 27.743 27.740 0.005 0.000 2.134 222 C HN 0.000 nan 8.230 nan 0.000 0.568