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 3eq5_1_G DATA FIRST_RESID 141 DATA SEQUENCE STELTQTVLE GESISCFQVG GEKRLCLPQV LNSVLREFTL QQINTVCDEL DATA SEQUENCE YIYCSRCTSD QLHILKVLGI LPFNAPSCGL ITLTDAQRLC NALLR 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 0.000 174.614 174.600 0.023 0.000 1.055 141 S CA 0.000 58.210 58.200 0.017 0.000 1.107 141 S CB 0.000 63.232 63.200 0.053 0.000 0.593 142 T N 0.334 114.924 114.554 0.060 0.000 3.051 142 T HA 0.132 4.482 4.350 -0.001 0.000 0.255 142 T C 0.425 175.265 174.700 0.234 0.000 1.085 142 T CA 0.687 62.849 62.100 0.103 0.000 1.109 142 T CB -0.260 68.648 68.868 0.067 0.000 0.921 142 T HN 0.494 nan 8.240 nan 0.000 0.488 143 E N 1.735 122.045 120.200 0.185 0.000 2.292 143 E HA 0.113 4.462 4.350 -0.001 0.000 0.265 143 E C -0.801 175.885 176.600 0.143 0.000 1.093 143 E CA -0.331 56.154 56.400 0.141 0.000 0.922 143 E CB 0.104 29.855 29.700 0.084 0.000 1.001 143 E HN 0.259 nan 8.360 nan 0.000 0.444 144 L N 4.949 126.192 121.223 0.033 0.000 2.305 144 L HA 0.324 4.663 4.340 -0.001 0.000 0.281 144 L C -0.012 176.766 176.870 -0.153 0.000 1.085 144 L CA 0.483 55.188 54.840 -0.224 0.000 0.813 144 L CB 1.605 43.477 42.059 -0.311 0.000 1.157 144 L HN 0.596 nan 8.230 nan 0.000 0.436 145 T N 3.232 117.675 114.554 -0.185 0.000 2.716 145 T HA 0.551 4.900 4.350 -0.001 0.000 0.286 145 T C -1.302 173.325 174.700 -0.121 0.000 1.052 145 T CA -0.528 61.507 62.100 -0.108 0.000 1.024 145 T CB 1.243 70.078 68.868 -0.057 0.000 1.349 145 T HN 0.663 nan 8.240 nan 0.000 0.525 146 Q N 0.704 120.458 119.800 -0.076 0.000 2.394 146 Q HA 0.620 4.959 4.340 -0.001 0.000 0.273 146 Q C -1.307 174.668 176.000 -0.043 0.000 1.089 146 Q CA -0.883 54.881 55.803 -0.066 0.000 0.812 146 Q CB 2.376 31.081 28.738 -0.055 0.000 1.353 146 Q HN 0.646 nan 8.270 nan 0.000 0.438 147 T N 0.056 114.587 114.554 -0.037 0.000 2.900 147 T HA 0.486 4.835 4.350 -0.001 0.000 0.303 147 T C -1.276 173.413 174.700 -0.018 0.000 1.142 147 T CA -0.464 61.622 62.100 -0.023 0.000 1.007 147 T CB 1.538 70.396 68.868 -0.017 0.000 1.156 147 T HN 0.285 nan 8.240 nan 0.000 0.490 148 V N 4.702 124.609 119.914 -0.012 0.000 2.432 148 V HA 0.630 4.750 4.120 -0.001 0.000 0.275 148 V C -0.303 175.788 176.094 -0.004 0.000 1.043 148 V CA -0.612 61.683 62.300 -0.008 0.000 0.925 148 V CB 0.977 32.796 31.823 -0.006 0.000 0.985 148 V HN 0.741 nan 8.190 nan 0.000 0.466 149 L N 4.300 125.521 121.223 -0.002 0.000 2.409 149 L HA 0.598 4.938 4.340 -0.001 0.000 0.272 149 L C 0.349 177.223 176.870 0.007 0.000 0.980 149 L CA 0.059 54.900 54.840 0.002 0.000 0.826 149 L CB 1.520 43.580 42.059 0.002 0.000 1.268 149 L HN 0.692 nan 8.230 nan 0.000 0.407 150 E N 4.397 124.603 120.200 0.010 0.000 2.202 150 E HA -0.294 4.055 4.350 -0.001 0.000 0.214 150 E C 1.069 177.676 176.600 0.012 0.000 1.303 150 E CA 1.120 57.529 56.400 0.015 0.000 0.714 150 E CB -1.370 28.346 29.700 0.027 0.000 1.130 150 E HN 1.177 nan 8.360 nan 0.000 0.356 151 G N -0.328 108.476 108.800 0.007 0.000 2.363 151 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.238 151 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.238 151 G C 0.301 175.201 174.900 0.001 0.000 1.062 151 G CA 0.603 45.705 45.100 0.004 0.000 0.629 151 G HN 0.409 nan 8.290 nan 0.000 0.514 152 E N 0.989 121.190 120.200 0.002 0.000 2.343 152 E HA 0.610 4.960 4.350 -0.001 0.000 0.269 152 E C 0.118 176.714 176.600 -0.006 0.000 1.047 152 E CA 0.290 56.689 56.400 -0.001 0.000 0.874 152 E CB 1.138 30.839 29.700 0.002 0.000 1.033 152 E HN 0.241 nan 8.360 nan 0.000 0.409 153 S N 4.352 120.045 115.700 -0.011 0.000 2.410 153 S HA 0.378 4.847 4.470 -0.001 0.000 0.304 153 S C -0.629 173.956 174.600 -0.024 0.000 1.095 153 S CA -0.805 57.384 58.200 -0.017 0.000 1.089 153 S CB -0.123 63.065 63.200 -0.019 0.000 0.968 153 S HN 0.356 nan 8.310 nan 0.000 0.480 154 I N 3.855 124.408 120.570 -0.028 0.000 2.392 154 I HA 0.343 4.513 4.170 -0.001 0.000 0.295 154 I C 0.763 176.843 176.117 -0.061 0.000 0.985 154 I CA -0.547 60.732 61.300 -0.036 0.000 1.221 154 I CB 1.497 39.482 38.000 -0.024 0.000 1.366 154 I HN 0.471 nan 8.210 nan 0.000 0.467 155 S N 4.807 120.457 115.700 -0.084 0.000 2.548 155 S HA 0.433 4.903 4.470 -0.001 0.000 0.277 155 S C -0.096 174.399 174.600 -0.176 0.000 1.315 155 S CA -0.452 57.661 58.200 -0.146 0.000 1.050 155 S CB 0.517 63.612 63.200 -0.174 0.000 0.918 155 S HN 0.809 nan 8.310 nan 0.000 0.497 156 C N 2.011 121.166 119.300 -0.241 0.000 3.170 156 C HA 0.767 5.226 4.460 -0.001 0.000 0.319 156 C C -1.086 173.728 174.990 -0.294 0.000 1.260 156 C CA -1.416 57.484 59.018 -0.196 0.000 1.374 156 C CB -0.312 27.388 27.740 -0.067 0.000 1.739 156 C HN 0.670 nan 8.230 nan 0.000 0.479 157 F N 1.431 121.381 119.950 -0.001 0.000 2.404 157 F HA 0.565 5.091 4.527 -0.000 0.000 0.339 157 F C 0.522 176.324 175.800 0.003 0.000 1.105 157 F CA 0.078 58.078 58.000 0.001 0.000 1.087 157 F CB 1.468 40.468 39.000 0.001 0.000 1.143 157 F HN 0.717 nan 8.300 nan 0.000 0.491 158 Q N 2.976 122.894 119.800 0.198 0.000 2.331 158 Q HA 0.435 4.774 4.340 -0.001 0.000 0.257 158 Q C -0.870 175.191 176.000 0.102 0.000 0.957 158 Q CA -0.503 55.366 55.803 0.111 0.000 0.923 158 Q CB 1.340 30.120 28.738 0.071 0.000 1.212 158 Q HN 0.523 nan 8.270 nan 0.000 0.443 159 V N 2.913 122.871 119.914 0.075 0.000 2.326 159 V HA 0.824 4.943 4.120 -0.001 0.000 0.254 159 V C 0.681 176.795 176.094 0.034 0.000 1.022 159 V CA 0.249 62.578 62.300 0.048 0.000 1.074 159 V CB -0.147 31.700 31.823 0.040 0.000 1.305 159 V HN 0.918 nan 8.190 nan 0.000 0.506 160 G N 3.097 111.916 108.800 0.031 0.000 3.031 160 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.289 160 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.289 160 G C 0.944 175.858 174.900 0.023 0.000 1.393 160 G CA 0.280 45.393 45.100 0.023 0.000 1.010 160 G HN 1.734 nan 8.290 nan 0.000 0.579 161 G N 0.782 109.594 108.800 0.021 0.000 3.277 161 G HA2 0.512 4.471 3.960 -0.001 0.000 0.243 161 G HA3 0.512 4.471 3.960 -0.001 0.000 0.243 161 G C 0.313 175.226 174.900 0.022 0.000 1.107 161 G CA 0.909 46.021 45.100 0.019 0.000 0.771 161 G HN 0.604 nan 8.290 nan 0.000 0.544 162 E N 0.663 120.880 120.200 0.028 0.000 2.175 162 E HA 0.360 4.710 4.350 -0.001 0.000 0.278 162 E C -0.559 176.066 176.600 0.041 0.000 0.969 162 E CA -0.433 55.987 56.400 0.032 0.000 0.796 162 E CB 1.472 31.192 29.700 0.034 0.000 1.104 162 E HN -0.029 nan 8.360 nan 0.000 0.395 163 K N 3.023 123.445 120.400 0.036 0.000 2.253 163 K HA 0.301 4.621 4.320 -0.001 0.000 0.277 163 K C -0.534 176.096 176.600 0.049 0.000 1.053 163 K CA -0.328 55.983 56.287 0.039 0.000 0.892 163 K CB 0.914 33.426 32.500 0.021 0.000 1.102 163 K HN 0.237 nan 8.250 nan 0.000 0.469 164 R N 3.674 124.221 120.500 0.078 0.000 2.239 164 R HA 0.260 4.599 4.340 -0.001 0.000 0.332 164 R C -0.837 175.518 176.300 0.092 0.000 0.988 164 R CA -0.862 55.294 56.100 0.092 0.000 0.859 164 R CB 0.600 30.973 30.300 0.122 0.000 1.148 164 R HN 0.224 nan 8.270 nan 0.000 0.482 165 L N 2.150 123.405 121.223 0.054 0.000 2.375 165 L HA 0.206 4.545 4.340 -0.001 0.000 0.271 165 L C 0.378 177.272 176.870 0.040 0.000 1.107 165 L CA -0.297 54.558 54.840 0.025 0.000 0.806 165 L CB 1.017 43.082 42.059 0.010 0.000 1.146 165 L HN 0.663 nan 8.230 nan 0.000 0.447 166 C N 3.916 123.224 119.300 0.013 0.000 2.663 166 C HA 0.085 4.544 4.460 -0.001 0.000 0.398 166 C C 1.892 176.896 174.990 0.023 0.000 1.356 166 C CA -0.538 58.496 59.018 0.026 0.000 1.629 166 C CB -1.397 26.337 27.740 -0.011 0.000 2.402 166 C HN 0.816 nan 8.230 nan 0.000 0.598 167 L N 8.483 129.726 121.223 0.034 0.000 2.046 167 L HA 0.101 4.441 4.340 -0.001 0.000 0.208 167 L C -0.562 176.321 176.870 0.020 0.000 1.077 167 L CA 2.166 57.021 54.840 0.026 0.000 0.747 167 L CB -1.224 40.852 42.059 0.030 0.000 0.896 167 L HN 0.494 nan 8.230 nan 0.000 0.432 168 P HA -0.226 nan 4.420 nan 0.000 0.216 168 P C 1.501 178.809 177.300 0.013 0.000 1.150 168 P CA 1.575 64.684 63.100 0.016 0.000 0.843 168 P CB -0.046 31.662 31.700 0.013 0.000 0.787 169 Q N -0.905 118.900 119.800 0.007 0.000 2.084 169 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 169 Q C 2.081 178.088 176.000 0.011 0.000 0.978 169 Q CA 1.344 57.149 55.803 0.004 0.000 0.844 169 Q CB -0.636 28.098 28.738 -0.007 0.000 0.898 169 Q HN 0.120 nan 8.270 nan 0.000 0.426 170 V N 1.035 120.958 119.914 0.014 0.000 2.358 170 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 170 V C 2.177 178.291 176.094 0.033 0.000 1.047 170 V CA 1.490 63.802 62.300 0.020 0.000 1.035 170 V CB -0.496 31.336 31.823 0.015 0.000 0.658 170 V HN 0.336 nan 8.190 nan 0.000 0.452 171 L N 0.256 121.497 121.223 0.031 0.000 2.027 171 L HA -0.074 4.265 4.340 -0.001 0.000 0.206 171 L C 1.517 178.414 176.870 0.044 0.000 1.074 171 L CA 1.317 56.182 54.840 0.041 0.000 0.745 171 L CB -0.544 41.533 42.059 0.032 0.000 0.898 171 L HN 0.385 nan 8.230 nan 0.000 0.433 172 N N -1.132 117.585 118.700 0.029 0.000 2.346 172 N HA 0.021 4.761 4.740 -0.001 0.000 0.225 172 N C 0.754 176.274 175.510 0.016 0.000 1.144 172 N CA 0.234 53.297 53.050 0.021 0.000 0.837 172 N CB 1.092 39.588 38.487 0.015 0.000 1.069 172 N HN 0.144 nan 8.380 nan 0.000 0.487 173 S N -1.686 114.028 115.700 0.023 0.000 5.096 173 S HA 0.091 4.561 4.470 -0.001 0.000 0.162 173 S C 1.308 175.925 174.600 0.027 0.000 1.106 173 S CA -0.036 58.174 58.200 0.016 0.000 1.330 173 S CB -0.449 62.757 63.200 0.010 0.000 1.881 173 S HN -0.110 nan 8.310 nan 0.000 0.584 174 V N 2.975 122.912 119.914 0.038 0.000 2.358 174 V HA 0.129 4.249 4.120 -0.001 0.000 0.246 174 V C 1.258 177.418 176.094 0.110 0.000 1.047 174 V CA 1.561 63.895 62.300 0.056 0.000 1.035 174 V CB -0.498 31.353 31.823 0.046 0.000 0.658 174 V HN 0.514 nan 8.190 nan 0.000 0.452 175 L N -0.011 121.293 121.223 0.136 0.000 3.094 175 L HA 0.322 4.661 4.340 -0.001 0.000 0.254 175 L C 1.781 178.780 176.870 0.214 0.000 1.298 175 L CA -0.259 54.754 54.840 0.288 0.000 1.050 175 L CB -0.001 42.202 42.059 0.240 0.000 1.420 175 L HN 0.146 nan 8.230 nan 0.000 0.548 176 R N 2.022 122.565 120.500 0.072 0.000 2.115 176 R HA -0.169 4.171 4.340 -0.001 0.000 0.230 176 R C 1.960 178.216 176.300 -0.073 0.000 1.111 176 R CA 1.684 57.789 56.100 0.008 0.000 0.976 176 R CB -0.037 30.255 30.300 -0.014 0.000 0.870 176 R HN 0.619 nan 8.270 nan 0.000 0.445 177 E N -0.876 119.185 120.200 -0.232 0.000 2.516 177 E HA -0.067 4.283 4.350 -0.001 0.000 0.199 177 E C -0.667 175.544 176.600 -0.648 0.000 1.069 177 E CA 0.175 56.292 56.400 -0.472 0.000 0.876 177 E CB -0.089 29.230 29.700 -0.636 0.000 0.843 177 E HN 0.185 nan 8.360 nan 0.000 0.530 178 F N 1.348 121.292 119.950 -0.010 0.000 2.538 178 F HA 0.297 4.824 4.527 -0.001 0.000 0.325 178 F C 0.671 176.464 175.800 -0.011 0.000 1.066 178 F CA -1.210 56.782 58.000 -0.012 0.000 0.946 178 F CB 1.527 40.518 39.000 -0.015 0.000 1.199 178 F HN -0.209 nan 8.300 nan 0.000 0.473 179 T N -0.644 114.015 114.554 0.175 0.000 2.899 179 T HA 0.329 4.678 4.350 -0.001 0.000 0.295 179 T C 1.170 175.918 174.700 0.080 0.000 1.033 179 T CA -0.696 61.458 62.100 0.091 0.000 1.084 179 T CB 0.786 69.689 68.868 0.060 0.000 0.979 179 T HN 0.595 nan 8.240 nan 0.000 0.532 180 L N 0.480 121.733 121.223 0.050 0.000 2.079 180 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 180 L C 3.193 180.075 176.870 0.019 0.000 1.081 180 L CA 1.325 56.185 54.840 0.034 0.000 0.752 180 L CB -0.564 41.510 42.059 0.025 0.000 0.896 180 L HN 0.776 nan 8.230 nan 0.000 0.433 181 Q N 0.257 120.068 119.800 0.019 0.000 2.119 181 Q HA -0.260 4.079 4.340 -0.001 0.000 0.201 181 Q C 2.119 178.117 176.000 -0.002 0.000 0.972 181 Q CA 1.723 57.530 55.803 0.007 0.000 0.847 181 Q CB -0.008 28.736 28.738 0.009 0.000 0.903 181 Q HN 0.573 nan 8.270 nan 0.000 0.433 182 Q N -0.116 119.691 119.800 0.011 0.000 2.119 182 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 182 Q C 2.168 178.139 176.000 -0.048 0.000 0.972 182 Q CA 1.107 56.908 55.803 -0.003 0.000 0.847 182 Q CB -0.040 28.725 28.738 0.045 0.000 0.903 182 Q HN 0.434 nan 8.270 nan 0.000 0.433 183 I N 1.172 121.720 120.570 -0.036 0.000 2.179 183 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 183 I C 1.739 177.808 176.117 -0.081 0.000 1.088 183 I CA 0.930 62.186 61.300 -0.074 0.000 1.357 183 I CB -0.333 37.647 38.000 -0.033 0.000 1.051 183 I HN 0.255 nan 8.210 nan 0.000 0.409 184 N N 0.222 118.889 118.700 -0.054 0.000 2.309 184 N HA -0.107 4.633 4.740 -0.001 0.000 0.182 184 N C 1.779 177.240 175.510 -0.081 0.000 1.018 184 N CA 1.318 54.332 53.050 -0.060 0.000 0.876 184 N CB -0.456 38.013 38.487 -0.030 0.000 0.972 184 N HN 0.314 nan 8.380 nan 0.000 0.434 185 T N 0.342 114.852 114.554 -0.075 0.000 2.777 185 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 185 T C 2.099 176.723 174.700 -0.126 0.000 1.040 185 T CA 0.714 62.763 62.100 -0.085 0.000 1.141 185 T CB -0.131 68.699 68.868 -0.063 0.000 0.868 185 T HN -0.021 nan 8.240 nan 0.000 0.444 186 V N 0.734 120.566 119.914 -0.138 0.000 2.548 186 V HA -0.143 3.976 4.120 -0.001 0.000 0.249 186 V C 2.765 178.738 176.094 -0.202 0.000 1.055 186 V CA 1.036 63.234 62.300 -0.169 0.000 1.065 186 V CB -0.723 30.994 31.823 -0.176 0.000 0.681 186 V HN 0.591 nan 8.190 nan 0.000 0.462 187 C N 0.328 119.515 119.300 -0.188 0.000 2.429 187 C HA -0.150 4.310 4.460 -0.001 0.000 0.277 187 C C 2.491 177.286 174.990 -0.324 0.000 1.262 187 C CA 1.039 59.923 59.018 -0.222 0.000 1.733 187 C CB -0.970 26.665 27.740 -0.174 0.000 2.010 187 C HN 0.587 nan 8.230 nan 0.000 0.483 188 D N 0.158 120.389 120.400 -0.282 0.000 2.178 188 D HA -0.104 4.535 4.640 -0.001 0.000 0.202 188 D C 2.092 178.119 176.300 -0.455 0.000 0.974 188 D CA 0.930 54.746 54.000 -0.306 0.000 0.841 188 D CB -0.431 40.278 40.800 -0.153 0.000 0.953 188 D HN 0.635 nan 8.370 nan 0.000 0.478 189 E N 0.064 120.019 120.200 -0.408 0.000 2.046 189 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 189 E C 1.631 177.803 176.600 -0.713 0.000 0.982 189 E CA 0.548 56.661 56.400 -0.479 0.000 0.800 189 E CB 0.065 29.601 29.700 -0.272 0.000 0.756 189 E HN 0.204 nan 8.360 nan 0.000 0.449 190 L N -0.058 120.873 121.223 -0.486 0.000 2.591 190 L HA 0.093 4.432 4.340 -0.001 0.000 0.228 190 L C -0.204 176.531 176.870 -0.225 0.000 1.133 190 L CA -0.041 54.605 54.840 -0.323 0.000 0.880 190 L CB -0.182 41.776 42.059 -0.169 0.000 1.033 190 L HN 0.277 nan 8.230 nan 0.000 0.450 191 Y N -0.892 119.288 120.300 -0.200 0.000 3.477 191 Y HA -0.206 4.343 4.550 -0.001 0.000 0.216 191 Y C 0.252 175.918 175.900 -0.390 0.000 1.296 191 Y CA -0.407 57.507 58.100 -0.309 0.000 1.535 191 Y CB -2.034 36.395 38.460 -0.051 0.000 1.482 191 Y HN 0.056 nan 8.280 nan 0.000 0.597 192 I N 1.115 121.481 120.570 -0.341 0.000 2.301 192 I HA 0.115 4.285 4.170 -0.001 0.000 0.292 192 I C 0.114 176.025 176.117 -0.344 0.000 1.046 192 I CA -0.717 60.449 61.300 -0.223 0.000 1.282 192 I CB -0.329 37.586 38.000 -0.141 0.000 1.409 192 I HN 0.099 nan 8.210 nan 0.000 0.484 193 Y N 4.637 124.961 120.300 0.041 0.000 2.478 193 Y HA 0.297 4.846 4.550 -0.001 0.000 0.329 193 Y C 0.548 176.462 175.900 0.023 0.000 0.967 193 Y CA -0.569 57.550 58.100 0.032 0.000 1.255 193 Y CB 1.175 39.657 38.460 0.038 0.000 1.103 193 Y HN 0.456 nan 8.280 nan 0.000 0.497 194 C N 3.031 122.407 119.300 0.126 0.000 2.637 194 C HA 0.372 4.832 4.460 -0.001 0.000 0.418 194 C C 1.029 176.070 174.990 0.085 0.000 1.319 194 C CA -0.604 58.464 59.018 0.083 0.000 1.949 194 C CB -0.817 26.953 27.740 0.050 0.000 2.639 194 C HN 0.944 nan 8.230 nan 0.000 0.594 195 S N 4.596 120.335 115.700 0.066 0.000 2.661 195 S HA 0.575 5.044 4.470 -0.001 0.000 0.265 195 S C -0.256 174.366 174.600 0.036 0.000 1.225 195 S CA -0.540 57.688 58.200 0.047 0.000 0.986 195 S CB 0.664 63.886 63.200 0.035 0.000 1.008 195 S HN 0.720 nan 8.310 nan 0.000 0.565 196 R N -0.967 119.545 120.500 0.019 0.000 2.787 196 R HA 0.493 4.833 4.340 -0.001 0.000 0.271 196 R C -0.672 175.623 176.300 -0.008 0.000 0.993 196 R CA -0.635 55.472 56.100 0.011 0.000 0.993 196 R CB 1.255 31.558 30.300 0.007 0.000 1.155 196 R HN 0.708 nan 8.270 nan 0.000 0.486 197 C N 1.653 120.947 119.300 -0.010 0.000 2.652 197 C HA 0.174 4.634 4.460 -0.001 0.000 0.412 197 C C 1.586 176.534 174.990 -0.071 0.000 1.294 197 C CA -0.240 58.747 59.018 -0.053 0.000 2.127 197 C CB 0.389 28.115 27.740 -0.023 0.000 2.691 197 C HN 0.796 nan 8.230 nan 0.000 0.615 198 T N -0.089 114.391 114.554 -0.124 0.000 2.732 198 T HA 0.100 4.449 4.350 -0.001 0.000 0.287 198 T C 1.265 175.919 174.700 -0.077 0.000 0.993 198 T CA 0.177 62.217 62.100 -0.100 0.000 0.966 198 T CB 0.617 69.410 68.868 -0.125 0.000 1.047 198 T HN 0.676 nan 8.240 nan 0.000 0.527 199 S N -0.016 115.651 115.700 -0.056 0.000 2.368 199 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 199 S C 1.536 176.120 174.600 -0.026 0.000 1.030 199 S CA 1.563 59.743 58.200 -0.034 0.000 0.999 199 S CB -0.975 62.203 63.200 -0.035 0.000 0.844 199 S HN 0.726 nan 8.310 nan 0.000 0.459 200 D N 1.023 121.391 120.400 -0.053 0.000 2.097 200 D HA -0.082 4.557 4.640 -0.001 0.000 0.197 200 D C 2.266 178.545 176.300 -0.034 0.000 0.984 200 D CA 1.127 55.106 54.000 -0.036 0.000 0.826 200 D CB -0.599 40.164 40.800 -0.062 0.000 0.973 200 D HN 0.557 nan 8.370 nan 0.000 0.460 201 Q N -0.054 119.641 119.800 -0.174 0.000 2.061 201 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 201 Q C 2.251 178.253 176.000 0.004 0.000 0.984 201 Q CA 0.730 56.337 55.803 -0.327 0.000 0.846 201 Q CB -0.191 28.108 28.738 -0.732 0.000 0.902 201 Q HN 0.151 nan 8.270 nan 0.000 0.421 202 L N 0.323 121.544 121.223 -0.003 0.000 2.012 202 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 202 L C 2.295 179.170 176.870 0.009 0.000 1.073 202 L CA 1.980 56.837 54.840 0.027 0.000 0.748 202 L CB -0.761 41.303 42.059 0.008 0.000 0.891 202 L HN 0.349 nan 8.230 nan 0.000 0.431 203 H N -0.660 118.375 119.070 -0.059 0.000 2.387 203 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 203 H C 2.291 177.579 175.328 -0.066 0.000 1.090 203 H CA 2.094 58.087 56.048 -0.091 0.000 1.332 203 H CB 0.194 29.934 29.762 -0.037 0.000 1.386 203 H HN 0.432 nan 8.280 nan 0.000 0.516 204 I N 0.535 121.159 120.570 0.089 0.000 2.286 204 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 204 I C 2.469 178.602 176.117 0.027 0.000 1.115 204 I CA 0.730 62.093 61.300 0.106 0.000 1.392 204 I CB -0.146 38.018 38.000 0.274 0.000 1.065 204 I HN 0.198 nan 8.210 nan 0.000 0.418 205 L N 0.282 121.537 121.223 0.053 0.000 2.201 205 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 205 L C 2.405 179.175 176.870 -0.167 0.000 1.105 205 L CA 1.282 56.102 54.840 -0.033 0.000 0.775 205 L CB -0.369 41.707 42.059 0.027 0.000 0.913 205 L HN 0.197 nan 8.230 nan 0.000 0.440 206 K N -0.795 119.394 120.400 -0.352 0.000 2.044 206 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 206 K C 2.026 178.321 176.600 -0.508 0.000 1.045 206 K CA 0.873 56.736 56.287 -0.707 0.000 0.951 206 K CB -0.381 31.251 32.500 -1.447 0.000 0.738 206 K HN 0.012 nan 8.250 nan 0.000 0.443 207 V N 1.399 121.074 119.914 -0.398 0.000 2.392 207 V HA -0.171 3.949 4.120 -0.001 0.000 0.249 207 V C 1.287 177.394 176.094 0.022 0.000 1.059 207 V CA 1.582 63.854 62.300 -0.048 0.000 1.051 207 V CB -0.099 31.699 31.823 -0.042 0.000 0.658 207 V HN 0.198 nan 8.190 nan 0.000 0.455 208 L N 1.020 122.227 121.223 -0.027 0.000 2.627 208 L HA 0.434 4.773 4.340 -0.001 0.000 0.232 208 L C 1.718 178.580 176.870 -0.014 0.000 1.150 208 L CA 1.123 55.956 54.840 -0.011 0.000 0.917 208 L CB -0.733 41.310 42.059 -0.026 0.000 1.104 208 L HN 0.523 nan 8.230 nan 0.000 0.445 209 G N -1.015 107.783 108.800 -0.004 0.000 2.148 209 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 209 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 209 G C 1.092 175.987 174.900 -0.009 0.000 0.981 209 G CA 0.531 45.644 45.100 0.022 0.000 0.670 209 G HN 0.220 nan 8.290 nan 0.000 0.528 210 I N -0.356 120.188 120.570 -0.044 0.000 2.339 210 I HA 0.248 4.417 4.170 -0.001 0.000 0.245 210 I C 1.791 177.885 176.117 -0.039 0.000 1.096 210 I CA 0.999 62.271 61.300 -0.045 0.000 1.408 210 I CB -0.869 37.091 38.000 -0.067 0.000 1.092 210 I HN 0.189 nan 8.210 nan 0.000 0.423 211 L N 2.109 123.292 121.223 -0.067 0.000 2.344 211 L HA 0.357 4.696 4.340 -0.001 0.000 0.272 211 L C -2.189 174.643 176.870 -0.063 0.000 1.035 211 L CA -1.753 53.049 54.840 -0.063 0.000 0.807 211 L CB 1.250 43.261 42.059 -0.080 0.000 1.237 211 L HN -0.054 nan 8.230 nan 0.000 0.442 212 P HA 0.061 nan 4.420 nan 0.000 0.275 212 P C 0.273 177.595 177.300 0.038 0.000 1.228 212 P CA -0.177 62.957 63.100 0.056 0.000 0.786 212 P CB 0.610 32.344 31.700 0.058 0.000 0.927 213 F N 1.105 121.050 119.950 -0.010 0.000 2.451 213 F HA -0.122 4.405 4.527 -0.001 0.000 0.299 213 F C 1.974 177.782 175.800 0.012 0.000 1.101 213 F CA 1.294 59.289 58.000 -0.007 0.000 1.436 213 F CB -0.608 38.386 39.000 -0.010 0.000 1.074 213 F HN 0.282 nan 8.300 nan 0.000 0.553 214 N N 0.526 119.320 118.700 0.156 0.000 2.331 214 N HA 0.002 4.742 4.740 -0.001 0.000 0.180 214 N C 0.796 176.339 175.510 0.055 0.000 1.019 214 N CA 0.720 53.828 53.050 0.097 0.000 0.881 214 N CB -0.537 37.995 38.487 0.074 0.000 0.972 214 N HN 0.051 nan 8.380 nan 0.000 0.435 215 A N 2.652 125.490 122.820 0.029 0.000 2.558 215 A HA 0.013 4.333 4.320 -0.001 0.000 0.262 215 A C -0.881 176.709 177.584 0.011 0.000 1.049 215 A CA -0.600 51.442 52.037 0.010 0.000 0.804 215 A CB 0.123 19.114 19.000 -0.014 0.000 0.957 215 A HN 0.160 nan 8.150 nan 0.000 0.520 216 P HA -0.026 nan 4.420 nan 0.000 0.222 216 P C 0.359 177.668 177.300 0.014 0.000 1.153 216 P CA 1.484 64.596 63.100 0.020 0.000 0.798 216 P CB 0.085 31.797 31.700 0.020 0.000 0.796 217 S N -2.213 113.494 115.700 0.011 0.000 2.643 217 S HA 0.562 5.031 4.470 -0.001 0.000 0.270 217 S C -1.539 173.069 174.600 0.013 0.000 1.166 217 S CA -0.756 57.450 58.200 0.010 0.000 0.815 217 S CB 1.569 64.776 63.200 0.012 0.000 1.139 217 S HN 0.185 nan 8.310 nan 0.000 0.472 218 C N 0.840 120.150 119.300 0.018 0.000 2.891 218 C HA 0.833 5.292 4.460 -0.001 0.000 0.342 218 C C 0.504 175.515 174.990 0.035 0.000 1.126 218 C CA 0.487 59.522 59.018 0.028 0.000 1.322 218 C CB 0.563 28.326 27.740 0.039 0.000 1.763 218 C HN 1.449 nan 8.230 nan 0.000 0.491 219 G N 3.851 112.673 108.800 0.037 0.000 2.477 219 G HA2 0.713 4.672 3.960 -0.001 0.000 0.304 219 G HA3 0.713 4.672 3.960 -0.001 0.000 0.304 219 G C -1.343 173.590 174.900 0.055 0.000 1.175 219 G CA -0.471 44.654 45.100 0.041 0.000 0.907 219 G HN 0.879 nan 8.290 nan 0.000 0.509 220 L N 0.407 121.664 121.223 0.057 0.000 2.401 220 L HA 0.609 4.949 4.340 -0.001 0.000 0.266 220 L C -0.709 176.194 176.870 0.055 0.000 0.991 220 L CA -0.785 54.097 54.840 0.070 0.000 0.818 220 L CB 2.464 44.578 42.059 0.091 0.000 1.321 220 L HN 0.434 nan 8.230 nan 0.000 0.413 221 I N 1.186 121.785 120.570 0.049 0.000 2.582 221 I HA 0.391 4.560 4.170 -0.001 0.000 0.292 221 I C 0.084 176.223 176.117 0.037 0.000 1.066 221 I CA -0.246 61.077 61.300 0.037 0.000 1.053 221 I CB 2.439 40.451 38.000 0.020 0.000 1.241 221 I HN 0.748 nan 8.210 nan 0.000 0.421 222 T N 4.371 118.947 114.554 0.036 0.000 2.926 222 T HA 0.113 4.463 4.350 -0.001 0.000 0.307 222 T C 1.247 175.960 174.700 0.022 0.000 1.059 222 T CA -0.437 61.683 62.100 0.034 0.000 1.122 222 T CB 1.278 70.167 68.868 0.034 0.000 0.972 222 T HN 0.723 nan 8.240 nan 0.000 0.545 223 L N 1.919 123.154 121.223 0.020 0.000 2.081 223 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 223 L C 2.811 179.686 176.870 0.009 0.000 1.080 223 L CA 2.339 57.186 54.840 0.012 0.000 0.754 223 L CB -0.775 41.291 42.059 0.011 0.000 0.893 223 L HN 1.017 nan 8.230 nan 0.000 0.433 224 T N -1.299 113.262 114.554 0.012 0.000 2.737 224 T HA -0.187 4.162 4.350 -0.001 0.000 0.265 224 T C 1.488 176.192 174.700 0.006 0.000 1.038 224 T CA 1.825 63.931 62.100 0.010 0.000 1.144 224 T CB -0.237 68.639 68.868 0.014 0.000 0.866 224 T HN 0.439 nan 8.240 nan 0.000 0.434 225 D N 0.812 121.217 120.400 0.009 0.000 2.183 225 D HA 0.151 4.791 4.640 -0.001 0.000 0.203 225 D C 2.311 178.603 176.300 -0.014 0.000 0.969 225 D CA 1.085 55.086 54.000 0.000 0.000 0.842 225 D CB -0.538 40.267 40.800 0.008 0.000 0.957 225 D HN 0.516 nan 8.370 nan 0.000 0.484 226 A N 0.571 123.386 122.820 -0.007 0.000 1.933 226 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 226 A C 2.078 179.651 177.584 -0.019 0.000 1.175 226 A CA 1.367 53.396 52.037 -0.013 0.000 0.628 226 A CB -0.540 18.458 19.000 -0.003 0.000 0.814 226 A HN 0.202 nan 8.150 nan 0.000 0.444 227 Q N -0.907 118.886 119.800 -0.013 0.000 2.172 227 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 227 Q C 2.346 178.332 176.000 -0.024 0.000 0.964 227 Q CA 0.960 56.754 55.803 -0.014 0.000 0.855 227 Q CB -0.110 28.624 28.738 -0.007 0.000 0.918 227 Q HN 0.559 nan 8.270 nan 0.000 0.444 228 R N 0.193 120.678 120.500 -0.026 0.000 2.081 228 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 228 R C 2.256 178.520 176.300 -0.061 0.000 1.131 228 R CA 0.922 57.001 56.100 -0.036 0.000 0.960 228 R CB -0.426 29.857 30.300 -0.029 0.000 0.856 228 R HN 0.204 nan 8.270 nan 0.000 0.436 229 L N 0.721 121.902 121.223 -0.070 0.000 2.046 229 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 229 L C 2.169 178.964 176.870 -0.125 0.000 1.077 229 L CA 1.597 56.374 54.840 -0.105 0.000 0.747 229 L CB -0.624 41.377 42.059 -0.097 0.000 0.896 229 L HN 0.144 nan 8.230 nan 0.000 0.432 230 C N -0.049 119.201 119.300 -0.084 0.000 2.446 230 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 230 C C 2.564 177.514 174.990 -0.067 0.000 1.275 230 C CA 0.754 59.730 59.018 -0.070 0.000 1.727 230 C CB -1.342 26.384 27.740 -0.022 0.000 2.010 230 C HN 0.625 nan 8.230 nan 0.000 0.486 231 N N 1.599 120.268 118.700 -0.053 0.000 2.036 231 N HA -0.131 4.608 4.740 -0.001 0.000 0.195 231 N C 1.894 177.366 175.510 -0.063 0.000 1.037 231 N CA 2.007 55.031 53.050 -0.043 0.000 0.855 231 N CB -0.761 37.706 38.487 -0.033 0.000 1.033 231 N HN 0.545 nan 8.380 nan 0.000 0.423 232 A N 0.972 123.738 122.820 -0.090 0.000 1.902 232 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 232 A C 2.416 179.909 177.584 -0.152 0.000 1.181 232 A CA 1.045 53.016 52.037 -0.109 0.000 0.623 232 A CB -0.689 18.237 19.000 -0.124 0.000 0.818 232 A HN 0.235 nan 8.150 nan 0.000 0.443 233 L N -1.274 119.801 121.223 -0.247 0.000 2.179 233 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 233 L C 2.307 179.033 176.870 -0.240 0.000 1.096 233 L CA 0.590 55.153 54.840 -0.462 0.000 0.779 233 L CB -0.193 41.303 42.059 -0.938 0.000 0.922 233 L HN 0.343 nan 8.230 nan 0.000 0.443 234 L N -1.520 119.667 121.223 -0.061 0.000 2.316 234 L HA 0.090 4.429 4.340 -0.001 0.000 0.207 234 L C 1.211 178.122 176.870 0.069 0.000 1.070 234 L CA -0.001 54.907 54.840 0.113 0.000 0.820 234 L CB -0.044 42.082 42.059 0.110 0.000 0.992 234 L HN 0.116 nan 8.230 nan 0.000 0.466 235 R N 0.000 120.512 120.500 0.019 0.000 2.786 235 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 235 R CA 0.000 56.109 56.100 0.015 0.000 0.921 235 R CB 0.000 30.301 30.300 0.002 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535