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 3irq_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 3.961 3.960 0.002 0.000 0.244 136 G C 0.000 174.890 174.900 -0.016 0.000 0.946 136 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 137 S N -0.485 115.189 115.700 -0.043 0.000 2.634 137 S HA 0.236 4.707 4.470 0.002 0.000 0.254 137 S C 1.149 175.741 174.600 -0.013 0.000 1.299 137 S CA 1.009 59.148 58.200 -0.101 0.000 0.974 137 S CB 0.210 63.342 63.200 -0.113 0.000 1.001 137 S HN 0.623 nan 8.310 nan 0.000 0.584 138 H N -0.418 118.643 119.070 -0.015 0.000 2.299 138 H HA -0.047 4.511 4.556 0.003 0.000 0.302 138 H C 2.145 177.459 175.328 -0.022 0.000 1.078 138 H CA 1.522 57.561 56.048 -0.016 0.000 1.323 138 H CB -0.163 29.589 29.762 -0.016 0.000 1.381 138 H HN 0.302 nan 8.280 nan 0.000 0.498 139 M N 1.043 120.697 119.600 0.091 0.000 2.108 139 M HA -0.174 4.307 4.480 0.002 0.000 0.261 139 M C 1.932 178.228 176.300 -0.007 0.000 1.066 139 M CA 1.546 56.856 55.300 0.017 0.000 1.107 139 M CB -0.681 31.907 32.600 -0.019 0.000 1.356 139 M HN 0.400 nan 8.290 nan 0.000 0.406 140 E N -0.430 119.767 120.200 -0.005 0.000 2.031 140 E HA -0.222 4.129 4.350 0.002 0.000 0.193 140 E C 2.049 178.654 176.600 0.008 0.000 0.994 140 E CA 1.165 57.556 56.400 -0.014 0.000 0.800 140 E CB -0.283 29.410 29.700 -0.012 0.000 0.752 140 E HN 0.622 nan 8.360 nan 0.000 0.447 141 Q N 0.664 120.482 119.800 0.030 0.000 2.061 141 Q HA -0.183 4.159 4.340 0.002 0.000 0.204 141 Q C 2.299 178.324 176.000 0.042 0.000 0.984 141 Q CA 1.270 57.097 55.803 0.039 0.000 0.846 141 Q CB -0.245 28.525 28.738 0.053 0.000 0.902 141 Q HN 0.214 nan 8.270 nan 0.000 0.421 142 R N 0.453 120.976 120.500 0.039 0.000 2.082 142 R HA -0.141 4.200 4.340 0.002 0.000 0.234 142 R C 2.348 178.682 176.300 0.057 0.000 1.136 142 R CA 1.555 57.680 56.100 0.041 0.000 0.935 142 R CB -0.494 29.816 30.300 0.016 0.000 0.842 142 R HN 0.290 nan 8.270 nan 0.000 0.430 143 I N 0.974 121.547 120.570 0.005 0.000 2.361 143 I HA -0.285 3.887 4.170 0.002 0.000 0.251 143 I C 2.305 178.467 176.117 0.074 0.000 1.133 143 I CA 1.202 62.495 61.300 -0.012 0.000 1.413 143 I CB -0.279 37.664 38.000 -0.095 0.000 1.073 143 I HN 0.188 nan 8.210 nan 0.000 0.424 144 L N 1.029 122.286 121.223 0.057 0.000 2.005 144 L HA -0.210 4.131 4.340 0.002 0.000 0.207 144 L C 2.737 179.659 176.870 0.087 0.000 1.072 144 L CA 1.583 56.462 54.840 0.065 0.000 0.744 144 L CB -0.564 41.519 42.059 0.040 0.000 0.895 144 L HN 0.283 nan 8.230 nan 0.000 0.433 145 K N -0.476 119.974 120.400 0.085 0.000 2.097 145 K HA -0.239 4.082 4.320 0.002 0.000 0.206 145 K C 2.147 178.800 176.600 0.090 0.000 1.049 145 K CA 1.602 57.931 56.287 0.070 0.000 0.933 145 K CB -0.739 31.795 32.500 0.056 0.000 0.717 145 K HN 0.070 nan 8.250 nan 0.000 0.442 146 F N 2.418 122.366 119.950 -0.003 0.000 2.026 146 F HA -0.142 4.386 4.527 0.002 0.000 0.296 146 F C 2.006 177.809 175.800 0.006 0.000 1.133 146 F CA 1.565 59.564 58.000 -0.001 0.000 1.188 146 F CB -0.308 38.688 39.000 -0.008 0.000 0.968 146 F HN -0.119 nan 8.300 nan 0.000 0.476 147 L N 0.025 121.430 121.223 0.303 0.000 2.079 147 L HA -0.246 4.096 4.340 0.002 0.000 0.210 147 L C 2.352 179.253 176.870 0.053 0.000 1.081 147 L CA 1.710 56.662 54.840 0.188 0.000 0.752 147 L CB -0.799 41.369 42.059 0.182 0.000 0.896 147 L HN 0.280 nan 8.230 nan 0.000 0.433 148 E N 0.227 120.448 120.200 0.036 0.000 2.077 148 E HA -0.204 4.148 4.350 0.002 0.000 0.193 148 E C 1.079 177.657 176.600 -0.037 0.000 0.989 148 E CA 0.965 57.368 56.400 0.005 0.000 0.800 148 E CB -0.059 29.648 29.700 0.011 0.000 0.746 148 E HN 0.535 nan 8.360 nan 0.000 0.452 149 E N 0.457 120.606 120.200 -0.085 0.000 2.379 149 E HA 0.018 4.369 4.350 0.002 0.000 0.209 149 E C 0.740 177.240 176.600 -0.166 0.000 1.284 149 E CA -0.031 56.293 56.400 -0.127 0.000 1.333 149 E CB 0.106 29.709 29.700 -0.162 0.000 1.307 149 E HN 0.274 nan 8.360 nan 0.000 0.441 150 L N -1.464 119.692 121.223 -0.111 0.000 2.948 150 L HA 0.339 4.680 4.340 0.002 0.000 0.259 150 L C 1.063 177.907 176.870 -0.043 0.000 1.136 150 L CA 0.004 54.789 54.840 -0.092 0.000 0.959 150 L CB 0.747 42.766 42.059 -0.067 0.000 1.370 150 L HN 0.338 nan 8.230 nan 0.000 0.552 151 G N 0.425 109.207 108.800 -0.031 0.000 2.217 151 G HA2 -0.119 3.842 3.960 0.002 0.000 0.173 151 G HA3 -0.119 3.842 3.960 0.002 0.000 0.173 151 G C -0.144 174.753 174.900 -0.005 0.000 1.324 151 G CA -0.011 45.079 45.100 -0.017 0.000 1.225 151 G HN 0.035 nan 8.290 nan 0.000 0.494 152 E N -0.529 119.671 120.200 0.000 0.000 2.538 152 E HA 0.300 4.651 4.350 0.002 0.000 0.188 152 E C 1.747 178.354 176.600 0.011 0.000 1.014 152 E CA 0.260 56.663 56.400 0.006 0.000 1.140 152 E CB 0.381 30.083 29.700 0.003 0.000 1.262 152 E HN 0.669 nan 8.360 nan 0.000 0.488 153 G N 2.246 111.051 108.800 0.008 0.000 3.709 153 G HA2 0.088 4.050 3.960 0.002 0.000 0.272 153 G HA3 0.088 4.050 3.960 0.002 0.000 0.272 153 G C 0.010 174.918 174.900 0.013 0.000 1.259 153 G CA -0.149 44.957 45.100 0.010 0.000 1.512 153 G HN -0.171 nan 8.290 nan 0.000 0.625 154 K N 0.135 120.548 120.400 0.021 0.000 2.166 154 K HA 0.837 5.158 4.320 0.002 0.000 0.245 154 K C -0.277 176.354 176.600 0.052 0.000 0.967 154 K CA -0.565 55.739 56.287 0.029 0.000 0.863 154 K CB 2.358 34.871 32.500 0.022 0.000 1.107 154 K HN 0.194 nan 8.250 nan 0.000 0.436 155 A N 0.135 122.994 122.820 0.065 0.000 2.569 155 A HA 0.797 5.118 4.320 0.002 0.000 0.290 155 A C -0.743 176.919 177.584 0.131 0.000 1.136 155 A CA -0.477 51.618 52.037 0.096 0.000 0.710 155 A CB 2.136 21.171 19.000 0.058 0.000 1.303 155 A HN 0.582 nan 8.150 nan 0.000 0.413 156 T N -1.054 113.608 114.554 0.180 0.000 2.693 156 T HA 0.688 5.039 4.350 0.002 0.000 0.304 156 T C -0.481 174.364 174.700 0.243 0.000 1.471 156 T CA 0.383 62.601 62.100 0.196 0.000 0.993 156 T CB 1.362 70.378 68.868 0.246 0.000 1.554 156 T HN 1.778 nan 8.240 nan 0.000 0.496 157 T N -0.545 114.134 114.554 0.209 0.000 2.938 157 T HA 0.761 5.113 4.350 0.002 0.000 0.285 157 T C 1.581 176.374 174.700 0.155 0.000 1.028 157 T CA 0.061 62.316 62.100 0.259 0.000 1.005 157 T CB 1.112 70.099 68.868 0.197 0.000 1.157 157 T HN 0.767 nan 8.240 nan 0.000 0.550 158 A N 0.192 123.102 122.820 0.151 0.000 1.877 158 A HA -0.071 4.250 4.320 0.002 0.000 0.216 158 A C 2.158 179.753 177.584 0.018 0.000 1.186 158 A CA 2.343 54.376 52.037 -0.007 0.000 0.620 158 A CB -1.813 17.203 19.000 0.026 0.000 0.822 158 A HN 1.144 nan 8.150 nan 0.000 0.443 159 H N -0.243 118.833 119.070 0.010 0.000 2.289 159 H HA -0.238 4.320 4.556 0.002 0.000 0.294 159 H C 1.924 177.238 175.328 -0.024 0.000 1.095 159 H CA 2.431 58.480 56.048 0.001 0.000 1.256 159 H CB -0.200 29.577 29.762 0.025 0.000 1.359 159 H HN 0.503 nan 8.280 nan 0.000 0.487 160 D N -0.304 120.188 120.400 0.154 0.000 2.104 160 D HA -0.149 4.492 4.640 0.002 0.000 0.194 160 D C 2.334 178.564 176.300 -0.117 0.000 0.994 160 D CA 1.441 55.484 54.000 0.072 0.000 0.830 160 D CB -0.273 40.599 40.800 0.119 0.000 0.959 160 D HN 0.496 nan 8.370 nan 0.000 0.452 161 L N -0.154 120.944 121.223 -0.207 0.000 2.083 161 L HA -0.128 4.213 4.340 0.002 0.000 0.209 161 L C 2.606 179.307 176.870 -0.281 0.000 1.083 161 L CA 1.130 55.737 54.840 -0.388 0.000 0.752 161 L CB -0.612 41.215 42.059 -0.387 0.000 0.899 161 L HN 0.074 nan 8.230 nan 0.000 0.433 162 S N 0.122 115.694 115.700 -0.214 0.000 2.370 162 S HA -0.158 4.313 4.470 0.002 0.000 0.226 162 S C 1.982 176.470 174.600 -0.187 0.000 1.033 162 S CA 1.582 59.667 58.200 -0.192 0.000 1.011 162 S CB -0.384 62.697 63.200 -0.199 0.000 0.852 162 S HN 0.519 nan 8.310 nan 0.000 0.457 163 G N 0.509 109.186 108.800 -0.205 0.000 2.394 163 G HA2 -0.055 3.906 3.960 0.002 0.000 0.215 163 G HA3 -0.055 3.906 3.960 0.002 0.000 0.215 163 G C 1.515 176.358 174.900 -0.094 0.000 1.165 163 G CA 0.406 45.418 45.100 -0.148 0.000 0.784 163 G HN 0.548 nan 8.290 nan 0.000 0.535 164 K N -0.328 120.008 120.400 -0.107 0.000 2.432 164 K HA 0.270 4.592 4.320 0.002 0.000 0.196 164 K C 1.550 178.106 176.600 -0.073 0.000 1.038 164 K CA 0.193 56.447 56.287 -0.054 0.000 0.986 164 K CB 0.080 32.578 32.500 -0.003 0.000 0.782 164 K HN 0.275 nan 8.250 nan 0.000 0.485 165 L N -0.745 120.401 121.223 -0.128 0.000 2.766 165 L HA 0.256 4.597 4.340 0.002 0.000 0.242 165 L C 0.692 177.517 176.870 -0.075 0.000 1.136 165 L CA -0.250 54.529 54.840 -0.102 0.000 0.933 165 L CB 0.619 42.589 42.059 -0.147 0.000 1.241 165 L HN 0.173 nan 8.230 nan 0.000 0.522 166 G N 1.673 110.428 108.800 -0.075 0.000 2.366 166 G HA2 -0.252 3.709 3.960 0.002 0.000 0.299 166 G HA3 -0.252 3.709 3.960 0.002 0.000 0.299 166 G C 0.030 174.894 174.900 -0.061 0.000 1.020 166 G CA 0.746 45.810 45.100 -0.060 0.000 1.026 166 G HN 0.314 nan 8.290 nan 0.000 0.512 167 T N 0.487 114.993 114.554 -0.079 0.000 2.886 167 T HA 0.575 4.926 4.350 0.002 0.000 0.292 167 T C -2.495 172.157 174.700 -0.079 0.000 1.012 167 T CA -1.123 60.934 62.100 -0.071 0.000 0.982 167 T CB 2.908 71.731 68.868 -0.076 0.000 1.018 167 T HN 0.007 nan 8.240 nan 0.000 0.451 168 P HA 0.092 nan 4.420 nan 0.000 0.267 168 P C 0.646 177.909 177.300 -0.062 0.000 1.201 168 P CA -0.134 62.933 63.100 -0.056 0.000 0.775 168 P CB 0.777 32.455 31.700 -0.037 0.000 0.854 169 K N 2.232 122.601 120.400 -0.053 0.000 2.228 169 K HA -0.114 4.207 4.320 0.002 0.000 0.202 169 K C 1.800 178.389 176.600 -0.018 0.000 1.051 169 K CA 0.916 57.178 56.287 -0.043 0.000 0.960 169 K CB -0.031 32.460 32.500 -0.015 0.000 0.743 169 K HN 0.270 nan 8.250 nan 0.000 0.458 170 K N 1.123 121.517 120.400 -0.010 0.000 2.097 170 K HA -0.181 4.141 4.320 0.002 0.000 0.206 170 K C 1.364 177.956 176.600 -0.013 0.000 1.049 170 K CA 1.620 57.906 56.287 -0.001 0.000 0.933 170 K CB 0.102 32.600 32.500 -0.004 0.000 0.717 170 K HN 0.219 nan 8.250 nan 0.000 0.442 171 E N 0.668 120.850 120.200 -0.030 0.000 2.047 171 E HA -0.164 4.188 4.350 0.002 0.000 0.191 171 E C 2.125 178.688 176.600 -0.062 0.000 0.987 171 E CA 0.914 57.291 56.400 -0.039 0.000 0.799 171 E CB -0.068 29.607 29.700 -0.042 0.000 0.752 171 E HN 0.271 nan 8.360 nan 0.000 0.449 172 I N 2.162 122.680 120.570 -0.086 0.000 2.151 172 I HA -0.265 3.907 4.170 0.002 0.000 0.243 172 I C 1.980 177.996 176.117 -0.168 0.000 1.080 172 I CA 1.310 62.523 61.300 -0.144 0.000 1.339 172 I CB -1.205 36.696 38.000 -0.165 0.000 1.039 172 I HN 0.114 nan 8.210 nan 0.000 0.409 173 N N 0.877 119.529 118.700 -0.079 0.000 2.166 173 N HA -0.146 4.595 4.740 0.002 0.000 0.186 173 N C 1.941 177.516 175.510 0.110 0.000 1.019 173 N CA 0.928 53.996 53.050 0.030 0.000 0.856 173 N CB -0.264 38.333 38.487 0.184 0.000 0.993 173 N HN 0.346 nan 8.380 nan 0.000 0.426 174 R N 0.115 120.636 120.500 0.034 0.000 2.096 174 R HA -0.076 4.265 4.340 0.002 0.000 0.240 174 R C 1.970 178.275 176.300 0.008 0.000 1.139 174 R CA 1.209 57.326 56.100 0.029 0.000 0.952 174 R CB -0.331 29.965 30.300 -0.006 0.000 0.854 174 R HN 0.081 nan 8.270 nan 0.000 0.436 175 V N 1.110 120.987 119.914 -0.063 0.000 2.488 175 V HA -0.161 3.960 4.120 0.002 0.000 0.246 175 V C 2.313 178.304 176.094 -0.172 0.000 1.046 175 V CA 1.244 63.487 62.300 -0.095 0.000 1.053 175 V CB -0.372 31.385 31.823 -0.109 0.000 0.679 175 V HN 0.264 nan 8.190 nan 0.000 0.458 176 L N -1.091 119.922 121.223 -0.350 0.000 1.989 176 L HA -0.242 4.099 4.340 0.002 0.000 0.211 176 L C 2.549 179.092 176.870 -0.544 0.000 1.071 176 L CA 2.147 56.530 54.840 -0.762 0.000 0.749 176 L CB -0.685 40.430 42.059 -1.574 0.000 0.890 176 L HN 0.299 nan 8.230 nan 0.000 0.431 177 Y N -1.164 119.006 120.300 -0.216 0.000 2.352 177 Y HA -0.228 4.323 4.550 0.001 0.000 0.292 177 Y C 3.003 178.931 175.900 0.047 0.000 1.136 177 Y CA 1.473 59.619 58.100 0.076 0.000 1.227 177 Y CB -0.326 38.201 38.460 0.112 0.000 0.991 177 Y HN 0.156 nan 8.280 nan 0.000 0.545 178 S N 0.012 115.781 115.700 0.117 0.000 2.368 178 S HA -0.146 4.325 4.470 0.002 0.000 0.224 178 S C 1.972 176.599 174.600 0.046 0.000 1.029 178 S CA 1.056 59.296 58.200 0.068 0.000 0.988 178 S CB -0.451 62.764 63.200 0.025 0.000 0.838 178 S HN 0.453 nan 8.310 nan 0.000 0.462 179 L N 1.023 122.250 121.223 0.007 0.000 2.141 179 L HA -0.025 4.316 4.340 0.002 0.000 0.209 179 L C 2.877 179.785 176.870 0.063 0.000 1.094 179 L CA 1.081 55.930 54.840 0.014 0.000 0.763 179 L CB -0.610 41.433 42.059 -0.027 0.000 0.908 179 L HN 0.426 nan 8.230 nan 0.000 0.437 180 A N -0.281 122.607 122.820 0.113 0.000 2.015 180 A HA -0.177 4.144 4.320 0.002 0.000 0.219 180 A C 2.235 179.890 177.584 0.117 0.000 1.163 180 A CA 1.259 53.391 52.037 0.158 0.000 0.646 180 A CB -0.254 18.903 19.000 0.262 0.000 0.806 180 A HN 0.280 nan 8.150 nan 0.000 0.448 181 K N -0.505 119.961 120.400 0.110 0.000 2.432 181 K HA 0.002 4.323 4.320 0.002 0.000 0.196 181 K C 0.817 177.452 176.600 0.058 0.000 1.038 181 K CA 0.826 57.164 56.287 0.085 0.000 0.986 181 K CB 0.035 32.584 32.500 0.083 0.000 0.782 181 K HN 0.413 nan 8.250 nan 0.000 0.485 182 K N -0.833 119.599 120.400 0.053 0.000 2.387 182 K HA 0.118 4.439 4.320 0.002 0.000 0.203 182 K C 0.630 177.253 176.600 0.038 0.000 1.030 182 K CA 0.357 56.667 56.287 0.038 0.000 1.099 182 K CB 1.293 33.810 32.500 0.029 0.000 0.863 182 K HN 0.177 nan 8.250 nan 0.000 0.529 183 G N 2.346 111.174 108.800 0.048 0.000 2.155 183 G HA2 -0.345 3.616 3.960 0.002 0.000 0.257 183 G HA3 -0.345 3.616 3.960 0.002 0.000 0.257 183 G C 0.767 175.694 174.900 0.044 0.000 0.983 183 G CA 0.807 45.934 45.100 0.044 0.000 0.676 183 G HN 0.329 nan 8.290 nan 0.000 0.528 184 K N -1.029 119.399 120.400 0.047 0.000 2.186 184 K HA 0.343 4.664 4.320 0.002 0.000 0.202 184 K C 1.128 177.765 176.600 0.061 0.000 1.052 184 K CA 0.493 56.807 56.287 0.045 0.000 0.965 184 K CB 0.310 32.831 32.500 0.035 0.000 0.746 184 K HN 0.390 nan 8.250 nan 0.000 0.457 185 L N 0.894 122.168 121.223 0.086 0.000 2.342 185 L HA 0.350 4.692 4.340 0.002 0.000 0.271 185 L C -0.296 176.661 176.870 0.145 0.000 1.008 185 L CA -0.733 54.189 54.840 0.136 0.000 0.818 185 L CB 1.871 44.039 42.059 0.182 0.000 1.296 185 L HN 0.050 nan 8.230 nan 0.000 0.427 186 Q N 2.551 122.428 119.800 0.130 0.000 2.353 186 Q HA 0.531 4.872 4.340 0.002 0.000 0.268 186 Q C -1.119 174.838 176.000 -0.071 0.000 1.045 186 Q CA -0.908 54.916 55.803 0.035 0.000 0.811 186 Q CB 2.493 31.237 28.738 0.010 0.000 1.305 186 Q HN 0.558 nan 8.270 nan 0.000 0.447 187 K N 1.700 121.944 120.400 -0.261 0.000 2.413 187 K HA 0.447 4.768 4.320 0.002 0.000 0.257 187 K C -0.747 175.598 176.600 -0.425 0.000 0.946 187 K CA -0.285 55.614 56.287 -0.647 0.000 0.823 187 K CB 1.227 32.959 32.500 -1.280 0.000 1.109 187 K HN 0.876 nan 8.250 nan 0.000 0.427 188 E N 3.179 123.154 120.200 -0.375 0.000 2.242 188 E HA 0.493 4.844 4.350 0.002 0.000 0.275 188 E C -0.268 176.192 176.600 -0.234 0.000 1.002 188 E CA -1.126 55.134 56.400 -0.232 0.000 0.841 188 E CB 1.449 31.060 29.700 -0.149 0.000 1.109 188 E HN 0.608 nan 8.360 nan 0.000 0.394 189 A N 2.291 125.020 122.820 -0.152 0.000 2.455 189 A HA 0.533 4.855 4.320 0.002 0.000 0.244 189 A C 0.755 178.281 177.584 -0.097 0.000 1.099 189 A CA 0.648 52.616 52.037 -0.114 0.000 0.786 189 A CB -0.383 18.576 19.000 -0.070 0.000 1.051 189 A HN 1.104 nan 8.150 nan 0.000 0.508 190 G N -2.017 106.745 108.800 -0.063 0.000 2.326 190 G HA2 0.464 4.425 3.960 0.002 0.000 0.413 190 G HA3 0.464 4.425 3.960 0.002 0.000 0.413 190 G C -0.524 174.365 174.900 -0.019 0.000 1.444 190 G CA 0.071 45.147 45.100 -0.041 0.000 1.002 190 G HN 1.664 nan 8.290 nan 0.000 0.649 191 T N 1.934 116.485 114.554 -0.005 0.000 2.991 191 T HA 0.692 5.044 4.350 0.002 0.000 0.347 191 T C -1.754 172.952 174.700 0.011 0.000 1.122 191 T CA -0.689 61.418 62.100 0.012 0.000 1.062 191 T CB 0.403 69.278 68.868 0.012 0.000 1.043 191 T HN 0.631 nan 8.240 nan 0.000 0.491 192 P HA 0.546 nan 4.420 nan 0.000 0.278 192 P C -2.851 174.469 177.300 0.032 0.000 1.266 192 P CA -1.800 61.335 63.100 0.057 0.000 0.807 192 P CB -0.121 31.634 31.700 0.092 0.000 1.094 193 P HA 0.175 nan 4.420 nan 0.000 0.272 193 P C -0.678 176.519 177.300 -0.172 0.000 1.223 193 P CA 0.137 63.162 63.100 -0.124 0.000 0.784 193 P CB 0.413 32.005 31.700 -0.179 0.000 0.923 194 L N 1.903 122.938 121.223 -0.313 0.000 2.331 194 L HA 0.533 4.874 4.340 0.002 0.000 0.275 194 L C -0.542 176.064 176.870 -0.440 0.000 1.022 194 L CA -0.478 54.241 54.840 -0.202 0.000 0.812 194 L CB 1.055 43.057 42.059 -0.095 0.000 1.257 194 L HN 0.387 nan 8.230 nan 0.000 0.435 195 W N 2.329 123.614 121.300 -0.024 0.000 2.785 195 W HA 0.629 5.290 4.660 0.001 0.000 0.333 195 W C -0.539 175.977 176.519 -0.004 0.000 1.062 195 W CA -0.546 56.777 57.345 -0.037 0.000 1.233 195 W CB 1.726 31.149 29.460 -0.062 0.000 1.413 195 W HN 0.309 nan 8.180 nan 0.000 0.489 196 K N 1.410 121.936 120.400 0.210 0.000 2.548 196 K HA 0.578 4.899 4.320 0.002 0.000 0.282 196 K C -0.814 175.858 176.600 0.121 0.000 1.006 196 K CA -1.034 55.337 56.287 0.139 0.000 0.892 196 K CB 1.337 33.881 32.500 0.073 0.000 1.499 196 K HN 0.192 nan 8.250 nan 0.000 0.433 197 I N 1.611 122.235 120.570 0.089 0.000 2.752 197 I HA 0.027 4.198 4.170 0.002 0.000 0.287 197 I C 0.653 176.803 176.117 0.055 0.000 1.188 197 I CA 0.138 61.480 61.300 0.071 0.000 1.427 197 I CB 0.472 38.504 38.000 0.053 0.000 1.365 197 I HN 0.825 nan 8.210 nan 0.000 0.585 198 A N 7.045 129.897 122.820 0.053 0.000 2.409 198 A HA 0.448 4.769 4.320 0.002 0.000 0.262 198 A C 0.392 177.993 177.584 0.028 0.000 1.113 198 A CA -0.537 51.524 52.037 0.040 0.000 0.790 198 A CB 0.342 19.369 19.000 0.044 0.000 1.046 198 A HN 0.637 nan 8.150 nan 0.000 0.496 199 V N 0.000 119.926 119.914 0.020 0.000 2.409 199 V HA 0.000 4.121 4.120 0.002 0.000 0.244 199 V CA 0.000 62.309 62.300 0.015 0.000 1.235 199 V CB 0.000 31.829 31.823 0.009 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556