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 3irr_1_D DATA FIRST_RESID 136 DATA SEQUENCE GSHMEQRILK FLEELGEGKA TTAHDLSGKL GTPKKEINRV LYSLAKKGKL DATA SEQUENCE QKEAGTPPLW KIAV 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 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 136 G C 0.000 174.897 174.900 -0.005 0.000 0.946 136 G CA 0.000 45.106 45.100 0.010 0.000 0.502 137 S N -0.640 115.033 115.700 -0.046 0.000 2.382 137 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 137 S C 1.816 176.368 174.600 -0.081 0.000 1.027 137 S CA 1.959 60.105 58.200 -0.089 0.000 0.991 137 S CB -0.408 62.701 63.200 -0.152 0.000 0.823 137 S HN 0.675 nan 8.310 nan 0.000 0.469 138 H N 0.136 119.199 119.070 -0.011 0.000 2.319 138 H HA -0.085 4.470 4.556 -0.001 0.000 0.299 138 H C 2.214 177.533 175.328 -0.016 0.000 1.092 138 H CA 1.917 57.958 56.048 -0.011 0.000 1.302 138 H CB -0.165 29.590 29.762 -0.011 0.000 1.373 138 H HN 0.234 nan 8.280 nan 0.000 0.497 139 M N 0.889 120.552 119.600 0.105 0.000 2.175 139 M HA -0.113 4.366 4.480 -0.002 0.000 0.264 139 M C 1.671 177.972 176.300 0.002 0.000 1.063 139 M CA 1.575 56.895 55.300 0.032 0.000 1.119 139 M CB 0.031 32.635 32.600 0.005 0.000 1.377 139 M HN 0.206 nan 8.290 nan 0.000 0.415 140 E N -0.600 119.598 120.200 -0.003 0.000 2.077 140 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 140 E C 2.065 178.662 176.600 -0.004 0.000 0.989 140 E CA 1.491 57.880 56.400 -0.018 0.000 0.800 140 E CB -0.184 29.502 29.700 -0.023 0.000 0.746 140 E HN 0.681 nan 8.360 nan 0.000 0.452 141 Q N 0.206 120.010 119.800 0.007 0.000 2.123 141 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 141 Q C 2.182 178.205 176.000 0.038 0.000 0.966 141 Q CA 0.791 56.606 55.803 0.019 0.000 0.845 141 Q CB -0.018 28.731 28.738 0.017 0.000 0.907 141 Q HN 0.164 nan 8.270 nan 0.000 0.439 142 R N 0.397 120.923 120.500 0.044 0.000 2.081 142 R HA -0.091 4.248 4.340 -0.002 0.000 0.235 142 R C 2.241 178.578 176.300 0.061 0.000 1.131 142 R CA 1.216 57.347 56.100 0.053 0.000 0.960 142 R CB -0.281 30.040 30.300 0.035 0.000 0.856 142 R HN 0.264 nan 8.270 nan 0.000 0.436 143 I N 0.840 121.422 120.570 0.020 0.000 2.252 143 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 143 I C 2.240 178.401 176.117 0.073 0.000 1.102 143 I CA 1.226 62.532 61.300 0.010 0.000 1.385 143 I CB -0.260 37.703 38.000 -0.062 0.000 1.064 143 I HN 0.156 nan 8.210 nan 0.000 0.414 144 L N 0.513 121.766 121.223 0.050 0.000 2.017 144 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 144 L C 2.618 179.534 176.870 0.077 0.000 1.073 144 L CA 1.525 56.399 54.840 0.057 0.000 0.745 144 L CB -0.574 41.505 42.059 0.032 0.000 0.894 144 L HN 0.177 nan 8.230 nan 0.000 0.432 145 K N -0.413 120.035 120.400 0.080 0.000 2.001 145 K HA -0.257 4.062 4.320 -0.002 0.000 0.214 145 K C 2.087 178.744 176.600 0.095 0.000 1.050 145 K CA 2.006 58.338 56.287 0.074 0.000 0.934 145 K CB -0.477 32.068 32.500 0.075 0.000 0.718 145 K HN 0.050 nan 8.250 nan 0.000 0.443 146 F N 1.918 121.868 119.950 -0.000 0.000 2.087 146 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 146 F C 1.907 177.712 175.800 0.008 0.000 1.100 146 F CA 1.556 59.557 58.000 0.002 0.000 1.226 146 F CB -0.195 38.803 39.000 -0.004 0.000 0.983 146 F HN -0.037 nan 8.300 nan 0.000 0.479 147 L N -0.365 121.003 121.223 0.241 0.000 2.141 147 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 147 L C 2.308 179.198 176.870 0.034 0.000 1.094 147 L CA 1.431 56.359 54.840 0.146 0.000 0.763 147 L CB -0.702 41.451 42.059 0.156 0.000 0.908 147 L HN 0.207 nan 8.230 nan 0.000 0.437 148 E N 0.150 120.364 120.200 0.023 0.000 2.072 148 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 148 E C 1.982 178.557 176.600 -0.041 0.000 0.985 148 E CA 1.078 57.477 56.400 -0.002 0.000 0.801 148 E CB 0.004 29.708 29.700 0.007 0.000 0.750 148 E HN 0.517 nan 8.360 nan 0.000 0.452 149 E N 0.476 120.627 120.200 -0.083 0.000 2.274 149 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 149 E C 1.564 178.066 176.600 -0.164 0.000 0.996 149 E CA 0.211 56.535 56.400 -0.126 0.000 0.840 149 E CB 0.066 29.667 29.700 -0.166 0.000 0.772 149 E HN 0.075 nan 8.360 nan 0.000 0.491 150 L N 0.189 121.297 121.223 -0.193 0.000 2.675 150 L HA 0.057 4.396 4.340 -0.002 0.000 0.238 150 L C 0.703 177.526 176.870 -0.078 0.000 1.155 150 L CA 0.991 55.725 54.840 -0.176 0.000 0.881 150 L CB -0.526 41.446 42.059 -0.145 0.000 1.008 150 L HN 0.164 nan 8.230 nan 0.000 0.443 151 G N -0.511 108.252 108.800 -0.060 0.000 2.685 151 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.387 151 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.387 151 G C -0.791 174.101 174.900 -0.014 0.000 1.324 151 G CA -0.766 44.314 45.100 -0.033 0.000 0.878 151 G HN 0.077 nan 8.290 nan 0.000 0.527 152 E N 0.754 120.949 120.200 -0.007 0.000 2.129 152 E HA 0.567 4.916 4.350 -0.002 0.000 0.268 152 E C 0.896 177.498 176.600 0.004 0.000 0.900 152 E CA 0.418 56.819 56.400 0.001 0.000 0.755 152 E CB 0.771 30.471 29.700 -0.000 0.000 1.117 152 E HN 2.251 nan 8.360 nan 0.000 0.410 153 G N 3.014 111.820 108.800 0.010 0.000 2.201 153 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.212 153 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.212 153 G C 0.304 175.211 174.900 0.013 0.000 0.994 153 G CA -0.356 44.749 45.100 0.009 0.000 0.644 153 G HN 0.283 nan 8.290 nan 0.000 0.508 154 K N 0.666 121.077 120.400 0.019 0.000 2.087 154 K HA 0.902 5.221 4.320 -0.002 0.000 0.255 154 K C 0.320 176.951 176.600 0.051 0.000 0.988 154 K CA 0.271 56.575 56.287 0.028 0.000 0.915 154 K CB 1.740 34.253 32.500 0.022 0.000 1.043 154 K HN 0.893 nan 8.250 nan 0.000 0.457 155 A N 0.092 122.950 122.820 0.063 0.000 2.527 155 A HA 0.739 5.058 4.320 -0.002 0.000 0.293 155 A C -0.500 177.162 177.584 0.130 0.000 1.117 155 A CA -0.452 51.642 52.037 0.096 0.000 0.723 155 A CB 1.958 20.993 19.000 0.059 0.000 1.313 155 A HN 0.591 nan 8.150 nan 0.000 0.411 156 T N -0.986 113.677 114.554 0.182 0.000 2.696 156 T HA 0.781 5.130 4.350 -0.002 0.000 0.291 156 T C -0.328 174.509 174.700 0.227 0.000 1.095 156 T CA 0.391 62.608 62.100 0.195 0.000 1.026 156 T CB 1.489 70.501 68.868 0.240 0.000 1.390 156 T HN 1.560 nan 8.240 nan 0.000 0.513 157 T N -0.743 113.928 114.554 0.194 0.000 2.942 157 T HA 0.741 5.090 4.350 -0.002 0.000 0.289 157 T C 1.409 176.200 174.700 0.151 0.000 1.044 157 T CA -0.129 62.110 62.100 0.232 0.000 1.023 157 T CB 1.214 70.194 68.868 0.187 0.000 1.123 157 T HN 0.703 nan 8.240 nan 0.000 0.512 158 A N 0.195 123.112 122.820 0.161 0.000 1.898 158 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 158 A C 2.109 179.710 177.584 0.029 0.000 1.181 158 A CA 2.125 54.175 52.037 0.023 0.000 0.620 158 A CB -1.571 17.459 19.000 0.051 0.000 0.819 158 A HN 1.120 nan 8.150 nan 0.000 0.442 159 H N -0.427 118.653 119.070 0.016 0.000 2.387 159 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 159 H C 1.834 177.149 175.328 -0.021 0.000 1.090 159 H CA 1.956 58.005 56.048 0.002 0.000 1.332 159 H CB -0.063 29.713 29.762 0.023 0.000 1.386 159 H HN 0.458 nan 8.280 nan 0.000 0.516 160 D N -0.322 120.107 120.400 0.048 0.000 2.084 160 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 160 D C 2.036 178.230 176.300 -0.177 0.000 0.985 160 D CA 0.748 54.735 54.000 -0.022 0.000 0.826 160 D CB -0.189 40.650 40.800 0.064 0.000 0.978 160 D HN 0.297 nan 8.370 nan 0.000 0.456 161 L N 0.633 121.718 121.223 -0.230 0.000 2.127 161 L HA -0.115 4.224 4.340 -0.002 0.000 0.211 161 L C 2.571 179.271 176.870 -0.284 0.000 1.089 161 L CA 1.216 55.831 54.840 -0.375 0.000 0.757 161 L CB -1.374 40.479 42.059 -0.344 0.000 0.899 161 L HN 0.042 nan 8.230 nan 0.000 0.434 162 S N -0.569 114.995 115.700 -0.226 0.000 2.359 162 S HA -0.164 4.304 4.470 -0.002 0.000 0.224 162 S C 2.091 176.574 174.600 -0.196 0.000 1.035 162 S CA 1.527 59.606 58.200 -0.201 0.000 1.018 162 S CB -0.487 62.589 63.200 -0.207 0.000 0.876 162 S HN 0.515 nan 8.310 nan 0.000 0.448 163 G N 0.614 109.278 108.800 -0.227 0.000 2.394 163 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.215 163 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.215 163 G C 1.374 176.203 174.900 -0.118 0.000 1.165 163 G CA 0.342 45.343 45.100 -0.166 0.000 0.784 163 G HN 0.567 nan 8.290 nan 0.000 0.535 164 K N -0.226 120.089 120.400 -0.142 0.000 2.505 164 K HA 0.334 4.652 4.320 -0.002 0.000 0.192 164 K C 1.025 177.556 176.600 -0.114 0.000 1.025 164 K CA 0.098 56.325 56.287 -0.100 0.000 1.086 164 K CB 0.135 32.572 32.500 -0.104 0.000 0.840 164 K HN 0.292 nan 8.250 nan 0.000 0.514 165 L N -1.412 119.731 121.223 -0.135 0.000 3.327 165 L HA 0.205 4.544 4.340 -0.002 0.000 0.299 165 L C 0.622 177.442 176.870 -0.083 0.000 1.201 165 L CA -0.211 54.564 54.840 -0.108 0.000 1.059 165 L CB 1.018 42.989 42.059 -0.147 0.000 1.488 165 L HN 0.226 nan 8.230 nan 0.000 0.609 166 G N 1.915 110.664 108.800 -0.085 0.000 2.338 166 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.296 166 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.296 166 G C -0.027 174.833 174.900 -0.067 0.000 1.040 166 G CA 0.764 45.823 45.100 -0.068 0.000 1.004 166 G HN 0.260 nan 8.290 nan 0.000 0.509 167 T N 0.622 115.128 114.554 -0.081 0.000 2.921 167 T HA 0.540 4.889 4.350 -0.002 0.000 0.297 167 T C -2.636 172.021 174.700 -0.073 0.000 1.013 167 T CA -1.004 61.053 62.100 -0.071 0.000 0.990 167 T CB 2.823 71.647 68.868 -0.074 0.000 1.023 167 T HN 0.015 nan 8.240 nan 0.000 0.447 168 P HA 0.036 nan 4.420 nan 0.000 0.261 168 P C 0.801 178.074 177.300 -0.045 0.000 1.173 168 P CA 0.040 63.114 63.100 -0.043 0.000 0.760 168 P CB 0.636 32.319 31.700 -0.029 0.000 0.783 169 K N 3.510 123.887 120.400 -0.037 0.000 2.152 169 K HA -0.243 4.076 4.320 -0.002 0.000 0.206 169 K C 1.700 178.294 176.600 -0.010 0.000 1.048 169 K CA 1.544 57.816 56.287 -0.025 0.000 0.933 169 K CB -0.031 32.479 32.500 0.016 0.000 0.721 169 K HN 0.109 nan 8.250 nan 0.000 0.447 170 K N 1.357 121.754 120.400 -0.004 0.000 2.063 170 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 170 K C 1.850 178.443 176.600 -0.012 0.000 1.048 170 K CA 1.878 58.165 56.287 -0.001 0.000 0.928 170 K CB -0.045 32.454 32.500 -0.003 0.000 0.713 170 K HN 0.278 nan 8.250 nan 0.000 0.442 171 E N -0.294 119.892 120.200 -0.024 0.000 2.112 171 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 171 E C 1.754 178.325 176.600 -0.048 0.000 0.979 171 E CA 0.756 57.137 56.400 -0.032 0.000 0.814 171 E CB 0.068 29.747 29.700 -0.034 0.000 0.762 171 E HN 0.169 nan 8.360 nan 0.000 0.460 172 I N 2.194 122.723 120.570 -0.067 0.000 2.264 172 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 172 I C 1.973 178.011 176.117 -0.132 0.000 1.111 172 I CA 1.121 62.353 61.300 -0.112 0.000 1.382 172 I CB -1.302 36.618 38.000 -0.133 0.000 1.060 172 I HN 0.215 nan 8.210 nan 0.000 0.418 173 N N 0.911 119.575 118.700 -0.061 0.000 2.188 173 N HA -0.166 4.573 4.740 -0.002 0.000 0.184 173 N C 1.931 177.492 175.510 0.086 0.000 1.018 173 N CA 0.948 54.013 53.050 0.025 0.000 0.858 173 N CB -0.260 38.311 38.487 0.141 0.000 0.989 173 N HN 0.209 nan 8.380 nan 0.000 0.426 174 R N 0.354 120.867 120.500 0.022 0.000 2.091 174 R HA -0.013 4.326 4.340 -0.002 0.000 0.238 174 R C 2.110 178.413 176.300 0.004 0.000 1.136 174 R CA 0.729 56.841 56.100 0.020 0.000 0.959 174 R CB -0.703 29.593 30.300 -0.006 0.000 0.856 174 R HN 0.060 nan 8.270 nan 0.000 0.437 175 V N 0.404 120.286 119.914 -0.053 0.000 2.379 175 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 175 V C 2.219 178.222 176.094 -0.153 0.000 1.044 175 V CA 1.407 63.658 62.300 -0.082 0.000 1.036 175 V CB -0.467 31.301 31.823 -0.093 0.000 0.664 175 V HN 0.233 nan 8.190 nan 0.000 0.453 176 L N -1.249 119.795 121.223 -0.298 0.000 2.012 176 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 176 L C 2.547 179.095 176.870 -0.537 0.000 1.073 176 L CA 2.072 56.520 54.840 -0.654 0.000 0.748 176 L CB -0.620 40.670 42.059 -1.282 0.000 0.891 176 L HN 0.301 nan 8.230 nan 0.000 0.431 177 Y N -1.236 118.902 120.300 -0.269 0.000 2.373 177 Y HA -0.192 4.357 4.550 -0.002 0.000 0.293 177 Y C 2.989 178.899 175.900 0.016 0.000 1.129 177 Y CA 1.419 59.516 58.100 -0.005 0.000 1.226 177 Y CB -0.210 38.285 38.460 0.058 0.000 1.000 177 Y HN 0.125 nan 8.280 nan 0.000 0.549 178 S N 0.022 115.783 115.700 0.103 0.000 2.368 178 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 178 S C 1.981 176.605 174.600 0.040 0.000 1.029 178 S CA 1.100 59.337 58.200 0.062 0.000 0.988 178 S CB -0.475 62.740 63.200 0.026 0.000 0.838 178 S HN 0.442 nan 8.310 nan 0.000 0.462 179 L N 1.097 122.321 121.223 0.002 0.000 2.131 179 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 179 L C 2.874 179.773 176.870 0.048 0.000 1.092 179 L CA 1.136 55.980 54.840 0.007 0.000 0.759 179 L CB -0.647 41.396 42.059 -0.027 0.000 0.903 179 L HN 0.413 nan 8.230 nan 0.000 0.435 180 A N -0.134 122.736 122.820 0.083 0.000 1.930 180 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 180 A C 2.251 179.899 177.584 0.106 0.000 1.175 180 A CA 1.152 53.269 52.037 0.133 0.000 0.627 180 A CB -0.206 18.927 19.000 0.223 0.000 0.815 180 A HN 0.214 nan 8.150 nan 0.000 0.443 181 K N 0.370 120.831 120.400 0.102 0.000 2.209 181 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 181 K C 1.132 177.765 176.600 0.054 0.000 1.048 181 K CA 1.286 57.620 56.287 0.079 0.000 0.940 181 K CB -0.205 32.340 32.500 0.074 0.000 0.729 181 K HN 0.542 nan 8.250 nan 0.000 0.451 182 K N -0.295 120.133 120.400 0.047 0.000 2.374 182 K HA 0.100 4.419 4.320 -0.002 0.000 0.196 182 K C 0.629 177.249 176.600 0.033 0.000 1.023 182 K CA 0.405 56.712 56.287 0.033 0.000 1.103 182 K CB 0.554 33.068 32.500 0.024 0.000 0.848 182 K HN 0.245 nan 8.250 nan 0.000 0.528 183 G N 2.281 111.106 108.800 0.043 0.000 2.176 183 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 183 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 183 G C 0.724 175.647 174.900 0.038 0.000 1.024 183 G CA 0.325 45.449 45.100 0.039 0.000 0.755 183 G HN 0.146 nan 8.290 nan 0.000 0.507 184 K N -0.992 119.434 120.400 0.043 0.000 2.334 184 K HA 0.396 4.715 4.320 -0.002 0.000 0.195 184 K C 1.198 177.833 176.600 0.057 0.000 1.045 184 K CA 0.489 56.800 56.287 0.040 0.000 1.004 184 K CB 0.530 33.047 32.500 0.029 0.000 0.837 184 K HN 0.516 nan 8.250 nan 0.000 0.510 185 L N 1.034 122.306 121.223 0.082 0.000 2.354 185 L HA 0.381 4.720 4.340 -0.002 0.000 0.264 185 L C -0.670 176.282 176.870 0.137 0.000 1.008 185 L CA -0.780 54.140 54.840 0.133 0.000 0.819 185 L CB 2.376 44.548 42.059 0.189 0.000 1.339 185 L HN -0.118 nan 8.230 nan 0.000 0.420 186 Q N 1.789 121.657 119.800 0.114 0.000 2.353 186 Q HA 0.387 4.726 4.340 -0.002 0.000 0.268 186 Q C -1.130 174.790 176.000 -0.134 0.000 1.045 186 Q CA -0.739 55.069 55.803 0.010 0.000 0.811 186 Q CB 3.334 32.063 28.738 -0.016 0.000 1.305 186 Q HN 0.306 nan 8.270 nan 0.000 0.447 187 K N 2.444 122.626 120.400 -0.362 0.000 2.211 187 K HA 0.234 4.553 4.320 -0.002 0.000 0.275 187 K C -0.831 175.469 176.600 -0.500 0.000 1.024 187 K CA -0.131 55.644 56.287 -0.853 0.000 0.887 187 K CB 0.869 32.638 32.500 -1.218 0.000 1.084 187 K HN 0.544 nan 8.250 nan 0.000 0.463 188 E N 1.955 121.868 120.200 -0.478 0.000 2.204 188 E HA 0.295 4.644 4.350 -0.002 0.000 0.276 188 E C -0.622 175.824 176.600 -0.256 0.000 0.974 188 E CA -0.854 55.382 56.400 -0.275 0.000 0.815 188 E CB 1.714 31.305 29.700 -0.183 0.000 1.119 188 E HN 0.698 nan 8.360 nan 0.000 0.393 189 A N 2.015 124.737 122.820 -0.163 0.000 2.507 189 A HA 0.546 4.865 4.320 -0.002 0.000 0.235 189 A C 0.530 178.057 177.584 -0.094 0.000 1.070 189 A CA 0.882 52.850 52.037 -0.116 0.000 0.768 189 A CB 0.228 19.184 19.000 -0.074 0.000 1.011 189 A HN 0.717 nan 8.150 nan 0.000 0.502 190 G N -1.236 107.524 108.800 -0.067 0.000 2.337 190 G HA2 0.496 4.455 3.960 -0.002 0.000 0.298 190 G HA3 0.496 4.455 3.960 -0.002 0.000 0.298 190 G C -0.653 174.234 174.900 -0.021 0.000 1.335 190 G CA 0.173 45.247 45.100 -0.043 0.000 0.875 190 G HN 1.540 nan 8.290 nan 0.000 0.579 191 T N 1.930 116.479 114.554 -0.008 0.000 3.009 191 T HA 0.663 5.012 4.350 -0.002 0.000 0.346 191 T C -1.783 172.921 174.700 0.007 0.000 1.092 191 T CA -0.624 61.478 62.100 0.003 0.000 1.080 191 T CB 0.661 69.528 68.868 -0.001 0.000 1.037 191 T HN 0.682 nan 8.240 nan 0.000 0.487 192 P HA 0.505 nan 4.420 nan 0.000 0.277 192 P C -2.902 174.421 177.300 0.037 0.000 1.271 192 P CA -1.577 61.553 63.100 0.050 0.000 0.795 192 P CB -0.307 31.446 31.700 0.089 0.000 1.101 193 P HA 0.124 nan 4.420 nan 0.000 0.268 193 P C -0.483 176.747 177.300 -0.117 0.000 1.208 193 P CA 0.430 63.473 63.100 -0.094 0.000 0.777 193 P CB 0.290 31.907 31.700 -0.138 0.000 0.875 194 L N 2.242 123.314 121.223 -0.251 0.000 2.325 194 L HA 0.510 4.849 4.340 -0.002 0.000 0.278 194 L C -0.503 176.155 176.870 -0.353 0.000 1.023 194 L CA -0.463 54.288 54.840 -0.149 0.000 0.811 194 L CB 1.065 43.083 42.059 -0.069 0.000 1.249 194 L HN 0.388 nan 8.230 nan 0.000 0.431 195 W N 2.794 124.083 121.300 -0.019 0.000 2.702 195 W HA 0.638 5.298 4.660 -0.001 0.000 0.331 195 W C -0.448 176.069 176.519 -0.004 0.000 1.049 195 W CA -0.545 56.780 57.345 -0.034 0.000 1.230 195 W CB 1.733 31.159 29.460 -0.057 0.000 1.408 195 W HN 0.313 nan 8.180 nan 0.000 0.492 196 K N 1.171 121.694 120.400 0.205 0.000 2.533 196 K HA 0.664 4.983 4.320 -0.002 0.000 0.272 196 K C -0.909 175.761 176.600 0.116 0.000 0.985 196 K CA -1.034 55.332 56.287 0.132 0.000 0.876 196 K CB 1.583 34.123 32.500 0.067 0.000 1.452 196 K HN 0.448 nan 8.250 nan 0.000 0.439 197 I N 1.980 122.601 120.570 0.085 0.000 2.683 197 I HA 0.049 4.218 4.170 -0.002 0.000 0.286 197 I C 0.611 176.757 176.117 0.050 0.000 1.175 197 I CA -0.129 61.210 61.300 0.066 0.000 1.429 197 I CB 0.872 38.901 38.000 0.049 0.000 1.371 197 I HN 0.756 nan 8.210 nan 0.000 0.569 198 A N 6.946 129.795 122.820 0.048 0.000 2.462 198 A HA 0.462 4.781 4.320 -0.002 0.000 0.243 198 A C 0.092 177.690 177.584 0.024 0.000 1.076 198 A CA -0.374 51.684 52.037 0.035 0.000 0.773 198 A CB 0.329 19.352 19.000 0.037 0.000 1.010 198 A HN 0.650 nan 8.150 nan 0.000 0.493 199 V N 0.000 119.924 119.914 0.016 0.000 2.409 199 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 199 V CA 0.000 62.307 62.300 0.011 0.000 1.235 199 V CB 0.000 31.828 31.823 0.008 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556