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 2j9u_1_C DATA FIRST_RESID 148 DATA SEQUENCE FNAKYVAEAT GNFITVMDAL KLNYNAKDQL HPLLAELLIS INRVTRDDFE DATA SEQUENCE NRSKLIDWIV RINKLSIGDT LTETQIRELL FDLELAYKSF YALL 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 148 F HA 0.000 nan 4.527 nan 0.000 0.279 148 F C 0.000 175.806 175.800 0.010 0.000 0.967 148 F CA 0.000 58.005 58.000 0.007 0.000 1.383 148 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 149 N N 1.712 120.545 118.700 0.221 0.000 2.416 149 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 149 N C 0.708 176.264 175.510 0.077 0.000 1.245 149 N CA 0.794 53.879 53.050 0.058 0.000 0.940 149 N CB 1.553 39.990 38.487 -0.084 0.000 1.175 149 N HN 0.843 nan 8.380 nan 0.000 0.483 150 A N 5.470 128.311 122.820 0.035 0.000 1.902 150 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 150 A C 2.090 179.708 177.584 0.057 0.000 1.181 150 A CA 1.261 53.332 52.037 0.057 0.000 0.623 150 A CB -0.230 18.789 19.000 0.033 0.000 0.818 150 A HN 0.777 nan 8.150 nan 0.000 0.443 151 K N -1.345 119.052 120.400 -0.004 0.000 2.044 151 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 151 K C 1.890 178.583 176.600 0.155 0.000 1.049 151 K CA 1.903 58.204 56.287 0.024 0.000 0.927 151 K CB -0.414 32.054 32.500 -0.053 0.000 0.713 151 K HN 0.571 nan 8.250 nan 0.000 0.443 152 Y N 0.539 120.890 120.300 0.084 0.000 2.224 152 Y HA -0.177 4.372 4.550 -0.001 0.000 0.289 152 Y C 2.332 178.310 175.900 0.129 0.000 1.146 152 Y CA 0.290 58.449 58.100 0.099 0.000 1.182 152 Y CB -0.888 37.641 38.460 0.116 0.000 0.983 152 Y HN -0.181 nan 8.280 nan 0.000 0.524 153 V N -0.185 119.907 119.914 0.297 0.000 2.295 153 V HA -0.306 3.813 4.120 -0.000 0.000 0.246 153 V C 2.578 178.811 176.094 0.232 0.000 1.049 153 V CA 1.660 64.112 62.300 0.254 0.000 1.024 153 V CB -1.383 30.521 31.823 0.135 0.000 0.648 153 V HN 0.406 nan 8.190 nan 0.000 0.447 154 A N -0.194 122.730 122.820 0.172 0.000 1.908 154 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 154 A C 2.145 179.808 177.584 0.131 0.000 1.181 154 A CA 2.071 54.191 52.037 0.138 0.000 0.627 154 A CB -0.501 18.556 19.000 0.096 0.000 0.818 154 A HN 0.645 nan 8.150 nan 0.000 0.445 155 E N -0.231 120.052 120.200 0.139 0.000 2.051 155 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 155 E C 2.314 178.953 176.600 0.065 0.000 0.991 155 E CA 1.041 57.499 56.400 0.097 0.000 0.799 155 E CB -0.318 29.449 29.700 0.113 0.000 0.748 155 E HN 0.619 nan 8.360 nan 0.000 0.449 156 A N 0.838 123.715 122.820 0.096 0.000 1.902 156 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 156 A C 2.374 180.033 177.584 0.125 0.000 1.181 156 A CA 1.860 53.907 52.037 0.017 0.000 0.623 156 A CB -0.874 18.126 19.000 0.001 0.000 0.818 156 A HN 0.179 nan 8.150 nan 0.000 0.443 157 T N -0.186 114.521 114.554 0.255 0.000 2.708 157 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 157 T C 2.005 176.772 174.700 0.112 0.000 1.037 157 T CA 1.537 63.811 62.100 0.290 0.000 1.146 157 T CB -0.731 68.305 68.868 0.279 0.000 0.865 157 T HN 0.589 nan 8.240 nan 0.000 0.435 158 G N 2.251 111.089 108.800 0.064 0.000 2.440 158 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 158 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 158 G C 1.642 176.522 174.900 -0.032 0.000 1.154 158 G CA 0.824 45.927 45.100 0.004 0.000 0.767 158 G HN 0.399 nan 8.290 nan 0.000 0.552 159 N N 0.404 119.073 118.700 -0.052 0.000 2.166 159 N HA -0.072 4.667 4.740 -0.000 0.000 0.186 159 N C 1.866 177.276 175.510 -0.166 0.000 1.019 159 N CA 0.760 53.730 53.050 -0.134 0.000 0.856 159 N CB -0.529 37.838 38.487 -0.200 0.000 0.993 159 N HN 0.413 nan 8.380 nan 0.000 0.426 160 F N 1.303 121.144 119.950 -0.181 0.000 2.069 160 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 160 F C 2.237 177.889 175.800 -0.247 0.000 1.113 160 F CA 0.871 58.736 58.000 -0.225 0.000 1.214 160 F CB -0.248 38.566 39.000 -0.310 0.000 0.978 160 F HN -0.043 nan 8.300 nan 0.000 0.474 161 I N -0.818 119.716 120.570 -0.059 0.000 2.286 161 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 161 I C 2.220 178.268 176.117 -0.115 0.000 1.115 161 I CA 1.431 62.658 61.300 -0.123 0.000 1.392 161 I CB -0.829 37.089 38.000 -0.137 0.000 1.065 161 I HN 0.119 nan 8.210 nan 0.000 0.418 162 T N 0.569 115.056 114.554 -0.111 0.000 2.708 162 T HA -0.130 4.219 4.350 -0.000 0.000 0.266 162 T C 2.007 176.603 174.700 -0.174 0.000 1.037 162 T CA 1.458 63.477 62.100 -0.135 0.000 1.146 162 T CB -0.297 68.499 68.868 -0.119 0.000 0.865 162 T HN 0.125 nan 8.240 nan 0.000 0.435 163 V N 1.298 121.116 119.914 -0.160 0.000 2.358 163 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 163 V C 2.450 178.446 176.094 -0.164 0.000 1.047 163 V CA 1.530 63.727 62.300 -0.173 0.000 1.035 163 V CB -0.644 31.080 31.823 -0.164 0.000 0.658 163 V HN 0.463 nan 8.190 nan 0.000 0.452 164 M N -0.185 119.339 119.600 -0.126 0.000 2.117 164 M HA -0.177 4.302 4.480 -0.000 0.000 0.262 164 M C 2.003 178.225 176.300 -0.130 0.000 1.065 164 M CA 1.844 57.076 55.300 -0.112 0.000 1.114 164 M CB -0.606 31.939 32.600 -0.092 0.000 1.361 164 M HN 0.288 nan 8.290 nan 0.000 0.408 165 D N 0.672 120.983 120.400 -0.148 0.000 2.097 165 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 165 D C 2.033 178.198 176.300 -0.226 0.000 0.989 165 D CA 1.696 55.602 54.000 -0.156 0.000 0.827 165 D CB -0.335 40.377 40.800 -0.148 0.000 0.966 165 D HN 0.335 nan 8.370 nan 0.000 0.456 166 A N 0.788 123.394 122.820 -0.355 0.000 1.892 166 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 166 A C 2.417 179.815 177.584 -0.309 0.000 1.188 166 A CA 1.321 52.969 52.037 -0.648 0.000 0.631 166 A CB -0.943 17.580 19.000 -0.795 0.000 0.822 166 A HN 0.249 nan 8.150 nan 0.000 0.447 167 L N -0.971 120.149 121.223 -0.171 0.000 2.046 167 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 167 L C 2.476 179.323 176.870 -0.039 0.000 1.077 167 L CA 1.815 56.612 54.840 -0.071 0.000 0.747 167 L CB -0.415 41.591 42.059 -0.089 0.000 0.896 167 L HN 0.342 nan 8.230 nan 0.000 0.432 168 K N 0.055 120.419 120.400 -0.061 0.000 2.362 168 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 168 K C 1.450 178.044 176.600 -0.010 0.000 1.046 168 K CA 0.806 57.073 56.287 -0.034 0.000 0.952 168 K CB 0.009 32.483 32.500 -0.044 0.000 0.753 168 K HN 0.300 nan 8.250 nan 0.000 0.466 169 L N 1.124 122.343 121.223 -0.007 0.000 2.685 169 L HA 0.125 4.464 4.340 -0.000 0.000 0.233 169 L C -0.343 176.627 176.870 0.166 0.000 1.173 169 L CA -0.179 54.700 54.840 0.065 0.000 0.961 169 L CB -0.208 41.889 42.059 0.063 0.000 1.217 169 L HN 0.261 nan 8.230 nan 0.000 0.478 170 N N -1.500 117.276 118.700 0.126 0.000 2.829 170 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 170 N C -0.249 175.368 175.510 0.179 0.000 1.090 170 N CA 0.680 53.801 53.050 0.118 0.000 0.781 170 N CB -1.605 36.924 38.487 0.070 0.000 1.124 170 N HN 0.378 nan 8.380 nan 0.000 0.559 171 Y N 1.414 121.700 120.300 -0.024 0.000 2.544 171 Y HA 0.019 4.567 4.550 -0.002 0.000 0.330 171 Y C 1.782 177.667 175.900 -0.025 0.000 1.136 171 Y CA 0.196 58.283 58.100 -0.023 0.000 1.417 171 Y CB 0.414 38.856 38.460 -0.030 0.000 1.229 171 Y HN 0.238 nan 8.280 nan 0.000 0.532 172 N N 0.999 119.747 118.700 0.080 0.000 2.039 172 N HA 0.214 4.953 4.740 -0.000 0.000 0.228 172 N C -0.826 174.707 175.510 0.038 0.000 1.369 172 N CA -0.093 52.987 53.050 0.051 0.000 0.806 172 N CB 0.164 38.673 38.487 0.037 0.000 1.190 172 N HN 0.392 nan 8.380 nan 0.000 0.506 173 A N 0.699 123.534 122.820 0.024 0.000 2.311 173 A HA 0.517 4.837 4.320 -0.000 0.000 0.334 173 A C 1.082 178.693 177.584 0.044 0.000 1.139 173 A CA -0.575 51.474 52.037 0.020 0.000 0.830 173 A CB 1.549 20.541 19.000 -0.014 0.000 1.234 173 A HN 0.135 nan 8.150 nan 0.000 0.483 174 K N 0.375 120.803 120.400 0.046 0.000 2.032 174 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 174 K C 1.060 177.702 176.600 0.070 0.000 1.048 174 K CA 2.268 58.595 56.287 0.066 0.000 0.927 174 K CB -0.243 32.279 32.500 0.037 0.000 0.712 174 K HN 0.856 nan 8.250 nan 0.000 0.441 175 D N -0.148 120.271 120.400 0.031 0.000 2.264 175 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 175 D C 1.614 177.941 176.300 0.044 0.000 0.966 175 D CA 1.028 55.044 54.000 0.026 0.000 0.864 175 D CB -0.064 40.733 40.800 -0.006 0.000 0.933 175 D HN 0.488 nan 8.370 nan 0.000 0.499 176 Q N -0.084 119.741 119.800 0.042 0.000 2.165 176 Q HA 0.159 4.499 4.340 -0.000 0.000 0.197 176 Q C 2.486 178.581 176.000 0.158 0.000 0.952 176 Q CA 0.349 56.198 55.803 0.077 0.000 0.848 176 Q CB 0.403 29.136 28.738 -0.008 0.000 0.931 176 Q HN 0.266 nan 8.270 nan 0.000 0.470 177 L N -0.411 120.889 121.223 0.127 0.000 2.298 177 L HA -0.031 4.308 4.340 -0.000 0.000 0.209 177 L C 2.498 179.413 176.870 0.076 0.000 1.084 177 L CA 0.460 55.358 54.840 0.096 0.000 0.816 177 L CB -0.381 41.718 42.059 0.067 0.000 0.967 177 L HN 0.362 nan 8.230 nan 0.000 0.460 178 H N 1.545 120.633 119.070 0.031 0.000 2.321 178 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 178 H C -0.647 174.686 175.328 0.008 0.000 1.087 178 H CA 1.831 57.893 56.048 0.023 0.000 1.319 178 H CB -0.713 29.064 29.762 0.025 0.000 1.379 178 H HN 0.151 nan 8.280 nan 0.000 0.501 179 P HA -0.091 nan 4.420 nan 0.000 0.217 179 P C 2.079 179.354 177.300 -0.042 0.000 1.150 179 P CA 0.893 64.019 63.100 0.042 0.000 0.832 179 P CB -0.148 31.598 31.700 0.076 0.000 0.787 180 L N -1.355 119.848 121.223 -0.032 0.000 2.017 180 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 180 L C 2.533 179.320 176.870 -0.138 0.000 1.073 180 L CA 1.462 56.256 54.840 -0.076 0.000 0.745 180 L CB -0.994 41.028 42.059 -0.062 0.000 0.894 180 L HN -0.057 nan 8.230 nan 0.000 0.432 181 L N -0.743 120.387 121.223 -0.155 0.000 2.109 181 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 181 L C 2.871 179.612 176.870 -0.216 0.000 1.086 181 L CA 0.892 55.618 54.840 -0.188 0.000 0.760 181 L CB -0.670 41.294 42.059 -0.159 0.000 0.910 181 L HN 0.228 nan 8.230 nan 0.000 0.437 182 A N 0.179 122.838 122.820 -0.267 0.000 1.873 182 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 182 A C 2.208 179.700 177.584 -0.153 0.000 1.193 182 A CA 2.214 54.115 52.037 -0.227 0.000 0.629 182 A CB -0.541 18.328 19.000 -0.218 0.000 0.826 182 A HN 0.378 nan 8.150 nan 0.000 0.447 183 E N -0.459 119.660 120.200 -0.135 0.000 2.106 183 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 183 E C 1.786 178.287 176.600 -0.165 0.000 0.984 183 E CA 1.083 57.411 56.400 -0.120 0.000 0.806 183 E CB -0.414 29.230 29.700 -0.092 0.000 0.750 183 E HN 0.424 nan 8.360 nan 0.000 0.458 184 L N 0.259 121.352 121.223 -0.216 0.000 1.989 184 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 184 L C 2.141 178.831 176.870 -0.300 0.000 1.071 184 L CA 1.836 56.481 54.840 -0.324 0.000 0.749 184 L CB -0.709 41.098 42.059 -0.420 0.000 0.890 184 L HN 0.269 nan 8.230 nan 0.000 0.431 185 L N -0.990 120.100 121.223 -0.222 0.000 2.042 185 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 185 L C 2.548 179.350 176.870 -0.113 0.000 1.076 185 L CA 1.560 56.310 54.840 -0.149 0.000 0.749 185 L CB -0.527 41.466 42.059 -0.110 0.000 0.893 185 L HN 0.317 nan 8.230 nan 0.000 0.432 186 I N -0.309 120.191 120.570 -0.116 0.000 2.179 186 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 186 I C 2.812 178.855 176.117 -0.124 0.000 1.088 186 I CA 1.720 62.960 61.300 -0.100 0.000 1.357 186 I CB -0.353 37.592 38.000 -0.091 0.000 1.051 186 I HN 0.369 nan 8.210 nan 0.000 0.409 187 S N 1.010 116.620 115.700 -0.149 0.000 2.399 187 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 187 S C 1.991 176.520 174.600 -0.119 0.000 1.022 187 S CA 0.900 59.008 58.200 -0.153 0.000 0.983 187 S CB -0.824 62.293 63.200 -0.139 0.000 0.803 187 S HN 0.395 nan 8.310 nan 0.000 0.480 188 I N 2.579 123.066 120.570 -0.138 0.000 2.179 188 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 188 I C 2.609 178.790 176.117 0.106 0.000 1.088 188 I CA 1.298 62.567 61.300 -0.053 0.000 1.357 188 I CB -0.519 37.443 38.000 -0.063 0.000 1.051 188 I HN 0.353 nan 8.210 nan 0.000 0.409 189 N N 0.796 119.526 118.700 0.049 0.000 2.223 189 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 189 N C 1.911 177.439 175.510 0.031 0.000 1.016 189 N CA 1.104 54.193 53.050 0.065 0.000 0.863 189 N CB -0.193 38.310 38.487 0.027 0.000 0.983 189 N HN 0.381 nan 8.380 nan 0.000 0.429 190 R N 0.441 120.893 120.500 -0.081 0.000 2.120 190 R HA -0.032 4.307 4.340 -0.000 0.000 0.234 190 R C 2.141 178.436 176.300 -0.008 0.000 1.123 190 R CA 0.685 56.642 56.100 -0.238 0.000 0.975 190 R CB -0.072 29.797 30.300 -0.718 0.000 0.866 190 R HN 0.051 nan 8.270 nan 0.000 0.446 191 V N -0.645 119.354 119.914 0.143 0.000 2.283 191 V HA -0.076 4.044 4.120 -0.000 0.000 0.243 191 V C 1.137 177.451 176.094 0.367 0.000 1.039 191 V CA 1.562 64.059 62.300 0.328 0.000 1.016 191 V CB 0.060 32.103 31.823 0.366 0.000 0.650 191 V HN 0.336 nan 8.190 nan 0.000 0.449 192 T N -1.389 113.349 114.554 0.306 0.000 3.047 192 T HA 0.278 4.628 4.350 -0.000 0.000 0.340 192 T C -0.003 174.844 174.700 0.246 0.000 1.421 192 T CA -0.699 61.579 62.100 0.298 0.000 1.090 192 T CB 1.385 70.479 68.868 0.377 0.000 1.292 192 T HN 0.080 nan 8.240 nan 0.000 0.480 193 R N 1.838 122.450 120.500 0.186 0.000 2.310 193 R HA 0.154 4.494 4.340 -0.000 0.000 0.202 193 R C -0.320 176.078 176.300 0.164 0.000 0.933 193 R CA -0.119 56.072 56.100 0.152 0.000 1.054 193 R CB -0.235 30.125 30.300 0.099 0.000 0.985 193 R HN 0.584 nan 8.270 nan 0.000 0.489 194 D N 1.726 122.249 120.400 0.205 0.000 2.399 194 D HA -0.012 4.628 4.640 -0.000 0.000 0.241 194 D C 0.008 176.458 176.300 0.250 0.000 1.133 194 D CA 0.298 54.416 54.000 0.197 0.000 0.890 194 D CB 0.565 41.484 40.800 0.199 0.000 1.201 194 D HN -0.121 nan 8.370 nan 0.000 0.432 195 D N -0.070 120.424 120.400 0.157 0.000 2.339 195 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 195 D C -0.613 175.813 176.300 0.211 0.000 1.115 195 D CA -0.126 53.918 54.000 0.074 0.000 0.917 195 D CB 0.333 41.142 40.800 0.015 0.000 1.192 195 D HN 0.277 nan 8.370 nan 0.000 0.428 196 F N -1.069 118.929 119.950 0.081 0.000 2.711 196 F HA 0.410 4.937 4.527 -0.000 0.000 0.313 196 F C -0.181 175.662 175.800 0.072 0.000 1.141 196 F CA -1.289 56.756 58.000 0.075 0.000 0.941 196 F CB 0.598 39.656 39.000 0.096 0.000 1.349 196 F HN 0.158 nan 8.300 nan 0.000 0.464 197 E N 1.189 121.543 120.200 0.258 0.000 2.414 197 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 197 E C -0.109 176.573 176.600 0.136 0.000 1.000 197 E CA 0.661 57.144 56.400 0.140 0.000 0.914 197 E CB 0.187 29.968 29.700 0.135 0.000 0.948 197 E HN 0.802 nan 8.360 nan 0.000 0.444 198 N N 1.476 120.202 118.700 0.044 0.000 2.900 198 N HA -0.265 4.475 4.740 -0.000 0.000 0.240 198 N C 0.902 176.392 175.510 -0.034 0.000 0.953 198 N CA 1.328 54.410 53.050 0.053 0.000 0.950 198 N CB -0.795 37.772 38.487 0.133 0.000 1.102 198 N HN 0.619 nan 8.380 nan 0.000 0.593 199 R N 0.281 120.576 120.500 -0.343 0.000 2.073 199 R HA 0.037 4.377 4.340 -0.000 0.000 0.234 199 R C 1.687 177.863 176.300 -0.206 0.000 1.134 199 R CA 1.931 57.717 56.100 -0.523 0.000 0.952 199 R CB -0.346 29.281 30.300 -1.121 0.000 0.850 199 R HN 0.214 nan 8.270 nan 0.000 0.433 200 S N 0.435 116.039 115.700 -0.160 0.000 2.399 200 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 200 S C 1.642 176.227 174.600 -0.025 0.000 1.022 200 S CA 1.492 59.645 58.200 -0.078 0.000 0.983 200 S CB -0.109 63.052 63.200 -0.065 0.000 0.803 200 S HN 0.245 nan 8.310 nan 0.000 0.480 201 K N 1.527 121.933 120.400 0.010 0.000 2.097 201 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 201 K C 1.751 178.460 176.600 0.182 0.000 1.050 201 K CA 1.024 57.352 56.287 0.068 0.000 0.938 201 K CB -0.372 32.204 32.500 0.127 0.000 0.718 201 K HN 0.299 nan 8.250 nan 0.000 0.442 202 L N 0.202 121.534 121.223 0.183 0.000 2.083 202 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 202 L C 2.242 179.202 176.870 0.150 0.000 1.083 202 L CA 1.102 56.074 54.840 0.219 0.000 0.752 202 L CB -0.416 41.712 42.059 0.115 0.000 0.899 202 L HN 0.174 nan 8.230 nan 0.000 0.433 203 I N -0.106 120.499 120.570 0.059 0.000 2.179 203 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 203 I C 2.129 178.269 176.117 0.039 0.000 1.088 203 I CA 1.218 62.535 61.300 0.027 0.000 1.357 203 I CB -0.410 37.584 38.000 -0.011 0.000 1.051 203 I HN 0.236 nan 8.210 nan 0.000 0.409 204 D N 0.214 120.620 120.400 0.011 0.000 2.116 204 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 204 D C 1.900 178.176 176.300 -0.039 0.000 0.998 204 D CA 1.429 55.396 54.000 -0.055 0.000 0.836 204 D CB -0.410 40.302 40.800 -0.148 0.000 0.951 204 D HN 0.390 nan 8.370 nan 0.000 0.449 205 W N 1.069 122.374 121.300 0.008 0.000 2.335 205 W HA -0.077 4.584 4.660 0.002 0.000 0.311 205 W C 2.503 179.032 176.519 0.016 0.000 1.213 205 W CA 0.365 57.719 57.345 0.015 0.000 1.274 205 W CB -0.448 29.020 29.460 0.014 0.000 1.148 205 W HN -0.049 nan 8.180 nan 0.000 0.498 206 I N -0.377 120.334 120.570 0.236 0.000 2.315 206 I HA -0.264 3.905 4.170 -0.000 0.000 0.248 206 I C 1.937 178.146 176.117 0.154 0.000 1.117 206 I CA 1.020 62.402 61.300 0.137 0.000 1.404 206 I CB -0.344 37.651 38.000 -0.007 0.000 1.071 206 I HN -0.213 nan 8.210 nan 0.000 0.419 207 V N 0.989 120.965 119.914 0.104 0.000 2.295 207 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 207 V C 2.539 178.677 176.094 0.073 0.000 1.049 207 V CA 1.977 64.323 62.300 0.077 0.000 1.024 207 V CB -0.789 31.053 31.823 0.031 0.000 0.648 207 V HN 0.396 nan 8.190 nan 0.000 0.447 208 R N -0.479 120.057 120.500 0.061 0.000 2.081 208 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 208 R C 2.234 178.596 176.300 0.104 0.000 1.131 208 R CA 1.624 57.752 56.100 0.046 0.000 0.960 208 R CB -0.387 29.902 30.300 -0.017 0.000 0.856 208 R HN 0.450 nan 8.270 nan 0.000 0.436 209 I N 0.675 121.353 120.570 0.179 0.000 2.226 209 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 209 I C 1.986 178.193 176.117 0.149 0.000 1.100 209 I CA 1.189 62.606 61.300 0.194 0.000 1.374 209 I CB -0.321 37.825 38.000 0.244 0.000 1.057 209 I HN 0.215 nan 8.210 nan 0.000 0.413 210 N N 1.212 120.014 118.700 0.171 0.000 2.348 210 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 210 N C 1.534 177.046 175.510 0.003 0.000 1.019 210 N CA 1.369 54.452 53.050 0.055 0.000 0.880 210 N CB -0.003 38.541 38.487 0.095 0.000 0.965 210 N HN 0.248 nan 8.380 nan 0.000 0.437 211 K N -0.620 119.798 120.400 0.029 0.000 2.426 211 K HA 0.148 4.468 4.320 -0.000 0.000 0.193 211 K C 0.052 176.659 176.600 0.012 0.000 1.028 211 K CA -0.115 56.179 56.287 0.012 0.000 1.047 211 K CB 0.291 32.799 32.500 0.013 0.000 0.821 211 K HN 0.177 nan 8.250 nan 0.000 0.513 212 L N 1.374 122.611 121.223 0.023 0.000 2.483 212 L HA 0.004 4.344 4.340 -0.000 0.000 0.275 212 L C 0.482 177.355 176.870 0.005 0.000 1.220 212 L CA -0.074 54.779 54.840 0.022 0.000 0.833 212 L CB 0.722 42.806 42.059 0.041 0.000 1.102 212 L HN 0.030 nan 8.230 nan 0.000 0.490 213 S N 1.583 117.286 115.700 0.005 0.000 2.645 213 S HA 0.366 4.836 4.470 -0.000 0.000 0.266 213 S C 0.077 174.674 174.600 -0.004 0.000 1.258 213 S CA -0.692 57.507 58.200 -0.003 0.000 0.990 213 S CB 0.985 64.184 63.200 -0.001 0.000 0.967 213 S HN 0.251 nan 8.310 nan 0.000 0.556 214 I N 2.584 123.148 120.570 -0.010 0.000 2.372 214 I HA 0.259 4.429 4.170 -0.000 0.000 0.298 214 I C 1.389 177.500 176.117 -0.009 0.000 1.137 214 I CA 0.592 61.885 61.300 -0.013 0.000 1.314 214 I CB -1.028 36.962 38.000 -0.017 0.000 1.444 214 I HN 1.017 nan 8.210 nan 0.000 0.541 215 G N 4.546 113.342 108.800 -0.007 0.000 2.148 215 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.157 215 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.157 215 G C -0.142 174.758 174.900 0.001 0.000 1.012 215 G CA -0.666 44.430 45.100 -0.006 0.000 0.677 215 G HN 0.459 nan 8.290 nan 0.000 0.506 216 D N 1.373 121.778 120.400 0.008 0.000 2.304 216 D HA 0.595 5.234 4.640 -0.000 0.000 0.247 216 D C 0.973 177.288 176.300 0.025 0.000 1.089 216 D CA 1.055 55.066 54.000 0.018 0.000 0.910 216 D CB 1.466 42.281 40.800 0.024 0.000 1.199 216 D HN 0.431 nan 8.370 nan 0.000 0.426 217 T N -1.434 113.138 114.554 0.030 0.000 2.930 217 T HA 0.622 4.972 4.350 -0.000 0.000 0.290 217 T C 0.106 174.839 174.700 0.056 0.000 1.052 217 T CA -1.006 61.116 62.100 0.036 0.000 1.017 217 T CB 0.773 69.656 68.868 0.024 0.000 1.137 217 T HN 0.156 nan 8.240 nan 0.000 0.511 218 L N 1.438 122.701 121.223 0.067 0.000 2.395 218 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 218 L C 1.170 178.080 176.870 0.067 0.000 1.133 218 L CA -0.756 54.138 54.840 0.089 0.000 0.812 218 L CB 1.142 43.257 42.059 0.094 0.000 1.125 218 L HN 0.797 nan 8.230 nan 0.000 0.452 219 T N 0.663 115.264 114.554 0.078 0.000 2.860 219 T HA -0.027 4.322 4.350 -0.000 0.000 0.299 219 T C 1.169 175.902 174.700 0.054 0.000 1.045 219 T CA -0.154 61.983 62.100 0.061 0.000 1.071 219 T CB 0.962 69.871 68.868 0.068 0.000 0.985 219 T HN 0.695 nan 8.240 nan 0.000 0.537 220 E N 0.528 120.752 120.200 0.040 0.000 2.085 220 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 220 E C 2.157 178.781 176.600 0.039 0.000 0.994 220 E CA 1.782 58.202 56.400 0.033 0.000 0.801 220 E CB -0.036 29.680 29.700 0.025 0.000 0.743 220 E HN 0.840 nan 8.360 nan 0.000 0.453 221 T N -1.803 112.780 114.554 0.048 0.000 2.867 221 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 221 T C 1.770 176.528 174.700 0.097 0.000 1.057 221 T CA 1.234 63.368 62.100 0.058 0.000 1.136 221 T CB -0.122 68.775 68.868 0.048 0.000 0.874 221 T HN 0.167 nan 8.240 nan 0.000 0.466 222 Q N 0.058 119.934 119.800 0.127 0.000 2.119 222 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 222 Q C 2.291 178.345 176.000 0.090 0.000 0.972 222 Q CA 1.175 57.114 55.803 0.225 0.000 0.847 222 Q CB -0.162 28.741 28.738 0.276 0.000 0.903 222 Q HN 0.454 nan 8.270 nan 0.000 0.433 223 I N 0.546 121.129 120.570 0.021 0.000 2.394 223 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 223 I C 2.337 178.425 176.117 -0.049 0.000 1.136 223 I CA 1.200 62.465 61.300 -0.058 0.000 1.425 223 I CB -0.651 37.337 38.000 -0.019 0.000 1.079 223 I HN 0.164 nan 8.210 nan 0.000 0.425 224 R N 1.469 121.977 120.500 0.014 0.000 2.062 224 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 224 R C 2.187 178.538 176.300 0.084 0.000 1.128 224 R CA 1.718 57.841 56.100 0.039 0.000 0.960 224 R CB -0.617 29.707 30.300 0.039 0.000 0.855 224 R HN 0.377 nan 8.270 nan 0.000 0.432 225 E N 0.027 120.302 120.200 0.125 0.000 2.070 225 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 225 E C 1.926 178.651 176.600 0.208 0.000 1.004 225 E CA 1.562 58.109 56.400 0.246 0.000 0.805 225 E CB -0.251 29.687 29.700 0.398 0.000 0.744 225 E HN 0.408 nan 8.360 nan 0.000 0.451 226 L N 0.877 122.015 121.223 -0.143 0.000 2.083 226 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 226 L C 2.512 179.240 176.870 -0.237 0.000 1.083 226 L CA 0.878 55.353 54.840 -0.608 0.000 0.752 226 L CB -0.233 41.185 42.059 -1.068 0.000 0.899 226 L HN 0.376 nan 8.230 nan 0.000 0.433 227 L N -1.077 120.083 121.223 -0.105 0.000 1.994 227 L HA -0.310 4.030 4.340 -0.000 0.000 0.208 227 L C 2.554 179.459 176.870 0.057 0.000 1.071 227 L CA 1.792 56.617 54.840 -0.025 0.000 0.745 227 L CB -0.453 41.610 42.059 0.007 0.000 0.892 227 L HN 0.245 nan 8.230 nan 0.000 0.431 228 F N 1.228 121.179 119.950 0.001 0.000 2.126 228 F HA -0.311 4.215 4.527 -0.001 0.000 0.299 228 F C 2.198 178.043 175.800 0.074 0.000 1.096 228 F CA 2.088 60.113 58.000 0.041 0.000 1.255 228 F CB -0.288 38.747 39.000 0.058 0.000 0.997 228 F HN 0.213 nan 8.300 nan 0.000 0.479 229 D N 0.304 120.789 120.400 0.142 0.000 2.144 229 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 229 D C 2.477 178.812 176.300 0.059 0.000 0.978 229 D CA 1.286 55.364 54.000 0.130 0.000 0.833 229 D CB -0.471 40.526 40.800 0.329 0.000 0.961 229 D HN 0.332 nan 8.370 nan 0.000 0.470 230 L N 0.786 122.033 121.223 0.040 0.000 2.046 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 230 L C 2.344 179.274 176.870 0.099 0.000 1.077 230 L CA 1.164 56.077 54.840 0.122 0.000 0.747 230 L CB -0.268 41.832 42.059 0.069 0.000 0.896 230 L HN -0.008 nan 8.230 nan 0.000 0.432 231 E N -0.041 120.137 120.200 -0.037 0.000 2.051 231 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 231 E C 2.329 178.853 176.600 -0.127 0.000 0.991 231 E CA 1.093 57.439 56.400 -0.090 0.000 0.799 231 E CB -0.124 29.488 29.700 -0.146 0.000 0.748 231 E HN 0.412 nan 8.360 nan 0.000 0.449 232 L N 0.394 121.474 121.223 -0.239 0.000 2.056 232 L HA -0.176 4.163 4.340 -0.000 0.000 0.207 232 L C 2.474 179.346 176.870 0.003 0.000 1.078 232 L CA 1.038 55.770 54.840 -0.180 0.000 0.749 232 L CB -0.331 41.576 42.059 -0.253 0.000 0.901 232 L HN 0.164 nan 8.230 nan 0.000 0.433 233 A N -0.930 121.963 122.820 0.121 0.000 1.902 233 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 233 A C 2.106 179.796 177.584 0.176 0.000 1.181 233 A CA 1.699 53.943 52.037 0.345 0.000 0.623 233 A CB -0.941 18.371 19.000 0.519 0.000 0.818 233 A HN 0.540 nan 8.150 nan 0.000 0.443 234 Y N 0.686 120.801 120.300 -0.307 0.000 2.128 234 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 234 Y C 2.342 178.046 175.900 -0.327 0.000 1.154 234 Y CA 2.345 59.929 58.100 -0.859 0.000 1.149 234 Y CB -0.410 37.473 38.460 -0.963 0.000 0.976 234 Y HN 0.331 nan 8.280 nan 0.000 0.505 235 K N -0.578 119.613 120.400 -0.349 0.000 2.097 235 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 235 K C 2.104 178.584 176.600 -0.200 0.000 1.049 235 K CA 1.774 57.873 56.287 -0.314 0.000 0.933 235 K CB -0.194 32.210 32.500 -0.160 0.000 0.717 235 K HN 0.325 nan 8.250 nan 0.000 0.442 236 S N 0.242 115.885 115.700 -0.094 0.000 2.395 236 S HA -0.069 4.400 4.470 -0.000 0.000 0.225 236 S C 1.451 175.924 174.600 -0.212 0.000 1.027 236 S CA 0.761 58.949 58.200 -0.020 0.000 0.965 236 S CB -0.362 62.964 63.200 0.210 0.000 0.812 236 S HN 0.397 nan 8.310 nan 0.000 0.482 237 F N 1.575 121.158 119.950 -0.611 0.000 2.069 237 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 237 F C 2.204 177.667 175.800 -0.561 0.000 1.113 237 F CA 1.716 59.184 58.000 -0.887 0.000 1.214 237 F CB -0.490 38.078 39.000 -0.720 0.000 0.978 237 F HN 0.212 nan 8.300 nan 0.000 0.474 238 Y N 0.980 120.869 120.300 -0.686 0.000 2.128 238 Y HA -0.245 4.305 4.550 0.001 0.000 0.284 238 Y C 2.379 177.975 175.900 -0.506 0.000 1.154 238 Y CA 1.762 59.456 58.100 -0.677 0.000 1.149 238 Y CB -0.985 37.042 38.460 -0.722 0.000 0.976 238 Y HN 0.132 nan 8.280 nan 0.000 0.505 239 A N 0.123 122.757 122.820 -0.311 0.000 2.024 239 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 239 A C 2.290 179.685 177.584 -0.314 0.000 1.164 239 A CA 1.732 53.608 52.037 -0.267 0.000 0.643 239 A CB -1.118 17.810 19.000 -0.119 0.000 0.806 239 A HN 0.605 nan 8.150 nan 0.000 0.451 240 L N -0.545 120.447 121.223 -0.385 0.000 2.141 240 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 240 L C 1.039 177.666 176.870 -0.405 0.000 1.094 240 L CA 0.179 54.816 54.840 -0.338 0.000 0.763 240 L CB -0.447 41.374 42.059 -0.397 0.000 0.908 240 L HN 0.366 nan 8.230 nan 0.000 0.437 241 L N 0.000 120.814 121.223 -0.681 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.419 54.840 -0.702 0.000 0.813 241 L CB 0.000 41.554 42.059 -0.841 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502