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 1jon_1_A DATA FIRST_RESID 191 DATA SEQUENCE EGMQFDRGYL SPYFINKPET GAVELESPFI LLADKKISNI REMLPVLEAV DATA SEQUENCE AKAGKPLLII AEDVEGEALA TLVVNTMRGI VKVAAVKAPG FGDRRKAMLQ DATA SEQUENCE DIATLTGGTV IXXXXXMELE KATLEDLGQA KRVVINKDTT TIIDGV 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 191 E HA 0.000 nan 4.350 nan 0.000 0.291 191 E C 0.000 176.599 176.600 -0.002 0.000 1.382 191 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 191 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 192 G N -0.492 108.309 108.800 0.001 0.000 2.494 192 G HA2 0.598 4.558 3.960 0.000 0.000 0.308 192 G HA3 0.598 4.558 3.960 0.000 0.000 0.308 192 G C -0.429 174.483 174.900 0.021 0.000 1.263 192 G CA -0.131 44.975 45.100 0.010 0.000 0.840 192 G HN 1.249 nan 8.290 nan 0.000 0.479 193 M N 0.757 120.382 119.600 0.041 0.000 2.245 193 M HA 0.489 4.969 4.480 0.000 0.000 0.344 193 M C -0.264 176.084 176.300 0.080 0.000 1.170 193 M CA 0.313 55.658 55.300 0.075 0.000 1.135 193 M CB 0.768 33.433 32.600 0.108 0.000 1.574 193 M HN 0.601 nan 8.290 nan 0.000 0.452 194 Q N 5.042 124.898 119.800 0.094 0.000 2.268 194 Q HA 0.477 4.817 4.340 0.000 0.000 0.266 194 Q C -2.174 173.889 176.000 0.104 0.000 1.006 194 Q CA -0.736 55.075 55.803 0.013 0.000 0.824 194 Q CB 1.511 30.225 28.738 -0.040 0.000 1.306 194 Q HN 0.706 nan 8.270 nan 0.000 0.424 195 F N 0.179 120.115 119.950 -0.024 0.000 2.579 195 F HA 0.564 5.091 4.527 0.000 0.000 0.324 195 F C -0.265 175.515 175.800 -0.033 0.000 1.058 195 F CA -1.245 56.739 58.000 -0.028 0.000 0.944 195 F CB 0.990 39.968 39.000 -0.036 0.000 1.245 195 F HN 0.294 nan 8.300 nan 0.000 0.477 196 D N 2.735 123.200 120.400 0.108 0.000 2.845 196 D HA 0.161 4.801 4.640 0.000 0.000 0.235 196 D C -0.240 176.071 176.300 0.018 0.000 1.158 196 D CA 0.197 54.202 54.000 0.008 0.000 0.990 196 D CB -0.100 40.719 40.800 0.032 0.000 1.094 196 D HN 0.281 nan 8.370 nan 0.000 0.486 197 R N 0.319 120.790 120.500 -0.049 0.000 2.538 197 R HA 0.526 4.866 4.340 0.000 0.000 0.292 197 R C 0.323 176.535 176.300 -0.147 0.000 1.008 197 R CA -0.682 55.412 56.100 -0.010 0.000 0.896 197 R CB 2.223 32.644 30.300 0.201 0.000 1.187 197 R HN 0.187 nan 8.270 nan 0.000 0.440 198 G N 1.164 109.867 108.800 -0.161 0.000 2.613 198 G HA2 0.413 4.373 3.960 0.000 0.000 0.303 198 G HA3 0.413 4.373 3.960 0.000 0.000 0.303 198 G C -0.638 174.154 174.900 -0.180 0.000 1.312 198 G CA -0.538 44.389 45.100 -0.288 0.000 1.036 198 G HN 0.452 nan 8.290 nan 0.000 0.513 199 Y N -1.072 119.254 120.300 0.043 0.000 2.578 199 Y HA 0.286 4.837 4.550 0.000 0.000 0.339 199 Y C 1.270 177.270 175.900 0.167 0.000 1.231 199 Y CA -0.973 57.209 58.100 0.138 0.000 1.461 199 Y CB 0.350 38.934 38.460 0.207 0.000 1.323 199 Y HN 0.194 nan 8.280 nan 0.000 0.590 200 L N 1.520 123.035 121.223 0.486 0.000 2.395 200 L HA 0.021 4.361 4.340 0.000 0.000 0.218 200 L C 0.807 177.833 176.870 0.259 0.000 1.130 200 L CA 1.158 56.202 54.840 0.340 0.000 0.826 200 L CB -0.070 42.186 42.059 0.328 0.000 0.941 200 L HN 0.785 nan 8.230 nan 0.000 0.451 201 S N -1.276 114.570 115.700 0.243 0.000 2.572 201 S HA 0.360 4.830 4.470 0.000 0.000 0.274 201 S C -2.121 172.285 174.600 -0.325 0.000 1.150 201 S CA -1.192 56.917 58.200 -0.151 0.000 0.944 201 S CB 1.743 64.585 63.200 -0.598 0.000 1.071 201 S HN -0.191 nan 8.310 nan 0.000 0.479 202 P HA -0.037 nan 4.420 nan 0.000 0.228 202 P C 0.335 177.129 177.300 -0.843 0.000 1.151 202 P CA 0.765 63.381 63.100 -0.807 0.000 0.770 202 P CB -0.173 31.191 31.700 -0.559 0.000 0.786 203 Y N -2.056 118.013 120.300 -0.384 0.000 2.465 203 Y HA 0.135 4.685 4.550 0.000 0.000 0.311 203 Y C 1.577 177.319 175.900 -0.263 0.000 1.204 203 Y CA 0.104 58.022 58.100 -0.304 0.000 1.272 203 Y CB -0.930 37.371 38.460 -0.266 0.000 1.083 203 Y HN -0.142 nan 8.280 nan 0.000 0.508 204 F N -0.742 119.107 119.950 -0.169 0.000 2.714 204 F HA 0.204 4.731 4.527 -0.000 0.000 0.294 204 F C 1.082 176.796 175.800 -0.144 0.000 1.120 204 F CA -0.929 57.004 58.000 -0.112 0.000 1.398 204 F CB -0.185 38.759 39.000 -0.094 0.000 1.120 204 F HN -0.167 nan 8.300 nan 0.000 0.589 205 I N 2.525 123.037 120.570 -0.097 0.000 2.775 205 I HA -0.169 4.001 4.170 0.000 0.000 0.290 205 I C 0.825 176.935 176.117 -0.013 0.000 1.203 205 I CA 0.567 61.806 61.300 -0.102 0.000 1.433 205 I CB 0.363 38.240 38.000 -0.205 0.000 1.354 205 I HN 0.213 nan 8.210 nan 0.000 0.579 206 N N 2.255 120.959 118.700 0.006 0.000 2.143 206 N HA 0.011 4.751 4.740 0.000 0.000 0.222 206 N C -0.337 175.180 175.510 0.011 0.000 1.264 206 N CA -0.256 52.803 53.050 0.016 0.000 0.897 206 N CB 0.651 39.153 38.487 0.026 0.000 1.092 206 N HN 0.203 nan 8.380 nan 0.000 0.516 207 K N 1.598 122.003 120.400 0.008 0.000 2.877 207 K HA 0.346 4.666 4.320 0.000 0.000 0.176 207 K C -2.099 174.505 176.600 0.007 0.000 1.075 207 K CA -1.060 55.232 56.287 0.009 0.000 0.939 207 K CB 1.318 33.826 32.500 0.012 0.000 1.237 207 K HN 0.177 nan 8.250 nan 0.000 0.607 208 P HA -0.285 nan 4.420 nan 0.000 0.217 208 P C 1.272 178.575 177.300 0.004 0.000 1.148 208 P CA 1.406 64.504 63.100 -0.002 0.000 0.828 208 P CB 0.301 31.999 31.700 -0.003 0.000 0.783 209 E N 0.494 120.698 120.200 0.006 0.000 2.267 209 E HA -0.140 4.210 4.350 0.000 0.000 0.197 209 E C 1.100 177.705 176.600 0.008 0.000 0.998 209 E CA 1.935 58.339 56.400 0.006 0.000 0.830 209 E CB -1.414 28.289 29.700 0.005 0.000 0.751 209 E HN 0.372 nan 8.360 nan 0.000 0.491 210 T N -3.816 110.745 114.554 0.012 0.000 3.040 210 T HA 0.436 4.786 4.350 0.000 0.000 0.266 210 T C 1.308 176.025 174.700 0.028 0.000 1.005 210 T CA 0.138 62.247 62.100 0.016 0.000 0.906 210 T CB 0.598 69.474 68.868 0.013 0.000 1.082 210 T HN 0.316 nan 8.240 nan 0.000 0.531 211 G N 1.443 110.261 108.800 0.029 0.000 2.273 211 G HA2 0.093 4.053 3.960 0.000 0.000 0.280 211 G HA3 0.093 4.053 3.960 0.000 0.000 0.280 211 G C 0.141 175.102 174.900 0.101 0.000 1.047 211 G CA 0.039 45.169 45.100 0.049 0.000 0.869 211 G HN 1.185 nan 8.290 nan 0.000 0.502 212 A N -1.348 121.514 122.820 0.070 0.000 2.386 212 A HA 0.914 5.234 4.320 0.000 0.000 0.308 212 A C -0.286 177.338 177.584 0.066 0.000 1.128 212 A CA -0.389 51.706 52.037 0.096 0.000 0.789 212 A CB 2.141 21.176 19.000 0.057 0.000 1.325 212 A HN 1.184 nan 8.150 nan 0.000 0.437 213 V N 1.670 121.638 119.914 0.089 0.000 2.334 213 V HA 0.353 4.473 4.120 0.000 0.000 0.281 213 V C -0.308 175.804 176.094 0.031 0.000 1.016 213 V CA -0.313 62.022 62.300 0.058 0.000 0.832 213 V CB 0.968 32.843 31.823 0.086 0.000 0.999 213 V HN 0.872 nan 8.190 nan 0.000 0.439 214 E N 4.425 124.635 120.200 0.016 0.000 2.145 214 E HA 0.513 4.863 4.350 0.000 0.000 0.270 214 E C -1.481 175.116 176.600 -0.005 0.000 0.906 214 E CA -0.872 55.529 56.400 0.002 0.000 0.761 214 E CB 2.308 32.009 29.700 0.001 0.000 1.116 214 E HN 0.313 nan 8.360 nan 0.000 0.408 215 L N 3.182 124.397 121.223 -0.014 0.000 2.325 215 L HA 0.281 4.621 4.340 0.000 0.000 0.281 215 L C -0.294 176.558 176.870 -0.029 0.000 1.004 215 L CA -0.642 54.185 54.840 -0.021 0.000 0.823 215 L CB 1.448 43.491 42.059 -0.027 0.000 1.236 215 L HN 0.430 nan 8.230 nan 0.000 0.415 216 E N 1.514 121.695 120.200 -0.032 0.000 2.146 216 E HA 0.456 4.806 4.350 0.000 0.000 0.282 216 E C 0.085 176.645 176.600 -0.066 0.000 0.989 216 E CA 0.074 56.449 56.400 -0.041 0.000 0.799 216 E CB 0.772 30.453 29.700 -0.031 0.000 1.088 216 E HN 0.488 nan 8.360 nan 0.000 0.397 217 S N 3.673 119.322 115.700 -0.085 0.000 3.628 217 S HA -0.129 4.342 4.470 0.000 0.000 0.373 217 S C -2.328 172.147 174.600 -0.208 0.000 0.968 217 S CA 0.646 58.761 58.200 -0.141 0.000 1.215 217 S CB -1.336 61.780 63.200 -0.140 0.000 0.912 217 S HN 0.522 nan 8.310 nan 0.000 0.495 218 P HA 0.551 nan 4.420 nan 0.000 0.278 218 P C -0.082 177.092 177.300 -0.210 0.000 1.266 218 P CA -0.620 62.395 63.100 -0.142 0.000 0.807 218 P CB 0.565 32.238 31.700 -0.046 0.000 1.094 219 F N -0.297 119.646 119.950 -0.011 0.000 2.403 219 F HA 0.492 5.019 4.527 -0.000 0.000 0.326 219 F C 0.744 176.538 175.800 -0.010 0.000 1.081 219 F CA -0.367 57.628 58.000 -0.009 0.000 1.041 219 F CB 0.889 39.883 39.000 -0.009 0.000 1.234 219 F HN 0.041 nan 8.300 nan 0.000 0.503 220 I N 3.208 123.907 120.570 0.215 0.000 2.499 220 I HA 0.271 4.442 4.170 0.000 0.000 0.288 220 I C -1.493 174.671 176.117 0.079 0.000 1.048 220 I CA -0.886 60.480 61.300 0.109 0.000 1.062 220 I CB 2.023 40.068 38.000 0.074 0.000 1.238 220 I HN 0.241 nan 8.210 nan 0.000 0.426 221 L N 8.058 129.309 121.223 0.047 0.000 2.272 221 L HA 0.557 4.897 4.340 0.000 0.000 0.289 221 L C -1.195 175.680 176.870 0.009 0.000 1.032 221 L CA -0.067 54.785 54.840 0.020 0.000 0.810 221 L CB 0.990 43.054 42.059 0.008 0.000 1.205 221 L HN 0.458 nan 8.230 nan 0.000 0.422 222 L N 6.448 127.670 121.223 -0.002 0.000 2.301 222 L HA 0.750 5.090 4.340 0.000 0.000 0.278 222 L C -0.101 176.756 176.870 -0.021 0.000 1.022 222 L CA -0.334 54.495 54.840 -0.018 0.000 0.854 222 L CB 1.219 43.263 42.059 -0.026 0.000 1.226 222 L HN 0.786 nan 8.230 nan 0.000 0.429 223 A N 1.300 124.108 122.820 -0.021 0.000 2.311 223 A HA 0.378 4.698 4.320 0.000 0.000 0.306 223 A C -0.153 177.417 177.584 -0.023 0.000 1.189 223 A CA -0.479 51.547 52.037 -0.017 0.000 0.791 223 A CB 0.800 19.795 19.000 -0.009 0.000 1.172 223 A HN 0.592 nan 8.150 nan 0.000 0.481 224 D N 2.207 122.592 120.400 -0.025 0.000 2.870 224 D HA 0.150 4.791 4.640 0.000 0.000 0.241 224 D C 0.226 176.516 176.300 -0.017 0.000 1.234 224 D CA 0.384 54.368 54.000 -0.028 0.000 0.844 224 D CB -0.349 40.434 40.800 -0.029 0.000 1.051 224 D HN 0.684 nan 8.370 nan 0.000 0.469 225 K N -1.563 118.831 120.400 -0.011 0.000 2.522 225 K HA 0.464 4.784 4.320 0.000 0.000 0.275 225 K C -0.775 175.826 176.600 0.003 0.000 1.006 225 K CA -1.085 55.200 56.287 -0.003 0.000 0.890 225 K CB 1.483 33.982 32.500 -0.001 0.000 1.475 225 K HN -0.310 nan 8.250 nan 0.000 0.441 226 K N 1.480 121.885 120.400 0.009 0.000 2.258 226 K HA 0.339 4.659 4.320 0.000 0.000 0.284 226 K C -0.596 176.015 176.600 0.018 0.000 1.051 226 K CA -0.381 55.915 56.287 0.016 0.000 0.923 226 K CB 0.713 33.224 32.500 0.019 0.000 1.046 226 K HN 0.401 nan 8.250 nan 0.000 0.474 227 I N 2.401 122.985 120.570 0.024 0.000 2.331 227 I HA 0.023 4.193 4.170 0.000 0.000 0.292 227 I C 0.993 177.129 176.117 0.032 0.000 0.998 227 I CA 0.104 61.419 61.300 0.026 0.000 1.267 227 I CB 1.520 39.537 38.000 0.029 0.000 1.386 227 I HN 0.766 nan 8.210 nan 0.000 0.476 228 S N 2.927 118.643 115.700 0.027 0.000 2.692 228 S HA 0.147 4.617 4.470 0.000 0.000 0.269 228 S C 0.387 175.002 174.600 0.025 0.000 1.080 228 S CA -0.380 57.837 58.200 0.028 0.000 1.058 228 S CB 0.191 63.405 63.200 0.024 0.000 0.982 228 S HN 0.583 nan 8.310 nan 0.000 0.534 229 N N 1.215 119.928 118.700 0.021 0.000 2.419 229 N HA 0.420 5.160 4.740 0.000 0.000 0.277 229 N C 0.273 175.794 175.510 0.018 0.000 1.006 229 N CA -0.392 52.668 53.050 0.017 0.000 0.923 229 N CB 1.452 39.946 38.487 0.013 0.000 1.140 229 N HN 0.178 nan 8.380 nan 0.000 0.488 230 I N 3.761 124.343 120.570 0.019 0.000 2.546 230 I HA -0.000 4.170 4.170 0.000 0.000 0.255 230 I C 2.222 178.346 176.117 0.013 0.000 1.163 230 I CA 0.775 62.087 61.300 0.020 0.000 1.457 230 I CB -0.137 37.877 38.000 0.022 0.000 1.092 230 I HN 0.583 nan 8.210 nan 0.000 0.434 231 R N 0.679 121.185 120.500 0.010 0.000 2.152 231 R HA -0.195 4.145 4.340 0.000 0.000 0.232 231 R C 2.150 178.452 176.300 0.003 0.000 1.117 231 R CA 1.710 57.813 56.100 0.005 0.000 0.981 231 R CB -0.382 29.921 30.300 0.005 0.000 0.870 231 R HN 0.497 nan 8.270 nan 0.000 0.451 232 E N -0.550 119.653 120.200 0.005 0.000 2.106 232 E HA -0.135 4.215 4.350 0.000 0.000 0.192 232 E C 1.507 178.107 176.600 -0.001 0.000 0.984 232 E CA 1.248 57.650 56.400 0.002 0.000 0.806 232 E CB 0.060 29.763 29.700 0.005 0.000 0.750 232 E HN 0.389 nan 8.360 nan 0.000 0.458 233 M N 0.170 119.772 119.600 0.003 0.000 2.509 233 M HA -0.005 4.475 4.480 0.000 0.000 0.250 233 M C 1.920 178.216 176.300 -0.006 0.000 1.132 233 M CA -0.091 55.208 55.300 -0.001 0.000 1.080 233 M CB 0.224 32.828 32.600 0.007 0.000 1.408 233 M HN 0.182 nan 8.290 nan 0.000 0.484 234 L N 1.915 123.136 121.223 -0.003 0.000 2.034 234 L HA -0.164 4.176 4.340 0.000 0.000 0.217 234 L C -0.887 175.973 176.870 -0.015 0.000 1.077 234 L CA 2.577 57.413 54.840 -0.006 0.000 0.769 234 L CB -1.568 40.489 42.059 -0.003 0.000 0.890 234 L HN 0.068 nan 8.230 nan 0.000 0.435 235 P HA -0.166 nan 4.420 nan 0.000 0.216 235 P C 2.003 179.276 177.300 -0.044 0.000 1.153 235 P CA 1.596 64.679 63.100 -0.029 0.000 0.858 235 P CB -0.011 31.673 31.700 -0.027 0.000 0.789 236 V N -1.035 118.851 119.914 -0.046 0.000 2.488 236 V HA -0.153 3.967 4.120 0.000 0.000 0.246 236 V C 2.364 178.418 176.094 -0.067 0.000 1.046 236 V CA 1.351 63.610 62.300 -0.069 0.000 1.053 236 V CB -1.066 30.721 31.823 -0.059 0.000 0.679 236 V HN 0.073 nan 8.190 nan 0.000 0.458 237 L N -0.442 120.759 121.223 -0.037 0.000 2.093 237 L HA -0.119 4.221 4.340 0.000 0.000 0.208 237 L C 2.719 179.574 176.870 -0.025 0.000 1.085 237 L CA 1.312 56.139 54.840 -0.022 0.000 0.755 237 L CB -0.540 41.517 42.059 -0.003 0.000 0.904 237 L HN 0.359 nan 8.230 nan 0.000 0.435 238 E N 0.299 120.481 120.200 -0.029 0.000 2.047 238 E HA -0.193 4.157 4.350 0.000 0.000 0.191 238 E C 2.305 178.879 176.600 -0.043 0.000 0.987 238 E CA 1.327 57.711 56.400 -0.027 0.000 0.799 238 E CB -0.164 29.521 29.700 -0.024 0.000 0.752 238 E HN 0.464 nan 8.360 nan 0.000 0.449 239 A N 1.730 124.507 122.820 -0.071 0.000 1.865 239 A HA -0.182 4.138 4.320 0.000 0.000 0.217 239 A C 2.584 180.083 177.584 -0.142 0.000 1.191 239 A CA 2.377 54.348 52.037 -0.110 0.000 0.623 239 A CB -1.095 17.815 19.000 -0.150 0.000 0.826 239 A HN 0.227 nan 8.150 nan 0.000 0.444 240 V N -2.535 117.277 119.914 -0.171 0.000 2.759 240 V HA 0.021 4.141 4.120 0.000 0.000 0.256 240 V C 2.364 178.466 176.094 0.013 0.000 1.080 240 V CA 1.910 64.125 62.300 -0.142 0.000 1.101 240 V CB -1.204 30.569 31.823 -0.085 0.000 0.698 240 V HN 0.558 nan 8.190 nan 0.000 0.477 241 A N 0.284 123.104 122.820 -0.001 0.000 1.929 241 A HA -0.110 4.210 4.320 0.000 0.000 0.216 241 A C 2.430 180.029 177.584 0.024 0.000 1.176 241 A CA 1.932 53.982 52.037 0.022 0.000 0.628 241 A CB -0.575 18.431 19.000 0.011 0.000 0.816 241 A HN 0.499 nan 8.150 nan 0.000 0.444 242 K N -0.281 120.123 120.400 0.007 0.000 2.103 242 K HA 0.111 4.431 4.320 0.000 0.000 0.204 242 K C 2.148 178.768 176.600 0.034 0.000 1.052 242 K CA 1.358 57.652 56.287 0.011 0.000 0.945 242 K CB -0.763 31.734 32.500 -0.006 0.000 0.722 242 K HN 0.686 nan 8.250 nan 0.000 0.443 243 A N -0.621 122.231 122.820 0.053 0.000 2.119 243 A HA 0.299 4.620 4.320 0.000 0.000 0.217 243 A C 1.848 179.515 177.584 0.139 0.000 1.153 243 A CA 1.222 53.334 52.037 0.125 0.000 0.692 243 A CB -0.841 18.295 19.000 0.227 0.000 0.799 243 A HN 1.255 nan 8.150 nan 0.000 0.458 244 G N -0.884 107.982 108.800 0.111 0.000 2.176 244 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 244 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 244 G C 0.056 175.013 174.900 0.096 0.000 1.024 244 G CA 0.775 45.926 45.100 0.085 0.000 0.755 244 G HN 0.616 nan 8.290 nan 0.000 0.507 245 K N -0.121 120.379 120.400 0.168 0.000 2.328 245 K HA 0.562 4.882 4.320 0.000 0.000 0.246 245 K C -2.585 174.109 176.600 0.158 0.000 0.955 245 K CA -2.192 54.169 56.287 0.124 0.000 0.817 245 K CB 2.203 34.725 32.500 0.036 0.000 1.208 245 K HN -0.031 nan 8.250 nan 0.000 0.432 246 P HA 0.167 nan 4.420 nan 0.000 0.274 246 P C -1.349 176.021 177.300 0.117 0.000 1.246 246 P CA -0.587 62.553 63.100 0.067 0.000 0.795 246 P CB 0.502 32.210 31.700 0.013 0.000 1.006 247 L N 1.519 122.786 121.223 0.075 0.000 2.408 247 L HA 0.629 4.969 4.340 0.000 0.000 0.268 247 L C -1.688 175.185 176.870 0.004 0.000 0.986 247 L CA -0.865 54.025 54.840 0.083 0.000 0.820 247 L CB 1.807 43.908 42.059 0.070 0.000 1.303 247 L HN 0.121 nan 8.230 nan 0.000 0.411 248 L N 5.977 127.210 121.223 0.018 0.000 2.298 248 L HA 0.622 4.963 4.340 0.000 0.000 0.284 248 L C -1.166 175.702 176.870 -0.004 0.000 1.013 248 L CA -0.071 54.757 54.840 -0.020 0.000 0.824 248 L CB 1.073 43.136 42.059 0.008 0.000 1.221 248 L HN 0.548 nan 8.230 nan 0.000 0.418 249 I N 6.725 127.274 120.570 -0.035 0.000 2.312 249 I HA 0.336 4.506 4.170 0.000 0.000 0.290 249 I C -0.429 175.696 176.117 0.014 0.000 1.008 249 I CA -0.244 61.051 61.300 -0.008 0.000 1.226 249 I CB 1.033 39.024 38.000 -0.014 0.000 1.371 249 I HN 0.525 nan 8.210 nan 0.000 0.468 250 I N 6.524 127.107 120.570 0.023 0.000 2.371 250 I HA 0.556 4.726 4.170 0.000 0.000 0.282 250 I C 0.166 176.281 176.117 -0.003 0.000 1.031 250 I CA -0.069 61.247 61.300 0.028 0.000 1.180 250 I CB 1.230 39.241 38.000 0.019 0.000 1.336 250 I HN 0.648 nan 8.210 nan 0.000 0.467 251 A N 4.502 127.324 122.820 0.004 0.000 2.486 251 A HA 0.443 4.763 4.320 0.000 0.000 0.289 251 A C 0.821 178.397 177.584 -0.015 0.000 1.176 251 A CA -0.545 51.488 52.037 -0.007 0.000 0.757 251 A CB 1.393 20.399 19.000 0.009 0.000 1.337 251 A HN 0.711 nan 8.150 nan 0.000 0.423 252 E N -0.657 119.531 120.200 -0.019 0.000 2.160 252 E HA -0.139 4.211 4.350 0.000 0.000 0.195 252 E C -0.469 176.127 176.600 -0.006 0.000 0.991 252 E CA 1.608 57.993 56.400 -0.026 0.000 0.810 252 E CB 0.152 29.842 29.700 -0.017 0.000 0.742 252 E HN 0.582 nan 8.360 nan 0.000 0.466 253 D N -1.907 118.501 120.400 0.014 0.000 2.842 253 D HA 0.106 4.746 4.640 0.000 0.000 0.248 253 D C -1.939 174.387 176.300 0.044 0.000 1.140 253 D CA -0.441 53.579 54.000 0.034 0.000 0.728 253 D CB 1.636 42.457 40.800 0.035 0.000 1.595 253 D HN -0.130 nan 8.370 nan 0.000 0.450 254 V N 3.324 123.277 119.914 0.066 0.000 2.444 254 V HA 0.637 4.757 4.120 0.000 0.000 0.294 254 V C -0.002 176.140 176.094 0.080 0.000 1.022 254 V CA -0.494 61.852 62.300 0.075 0.000 0.850 254 V CB 1.444 33.329 31.823 0.104 0.000 0.992 254 V HN 0.575 nan 8.190 nan 0.000 0.426 255 E N 3.195 123.433 120.200 0.063 0.000 2.456 255 E HA 0.793 5.143 4.350 0.000 0.000 0.276 255 E C 0.452 177.079 176.600 0.046 0.000 0.981 255 E CA -0.374 56.059 56.400 0.056 0.000 0.814 255 E CB 1.882 31.609 29.700 0.046 0.000 1.382 255 E HN 0.956 nan 8.360 nan 0.000 0.459 256 G N 1.247 110.070 108.800 0.039 0.000 2.611 256 G HA2 -0.442 3.518 3.960 0.000 0.000 0.301 256 G HA3 -0.442 3.518 3.960 0.000 0.000 0.301 256 G C 0.876 175.794 174.900 0.030 0.000 1.233 256 G CA 0.708 45.826 45.100 0.030 0.000 0.993 256 G HN 0.732 nan 8.290 nan 0.000 0.553 257 E N 0.952 121.168 120.200 0.025 0.000 2.058 257 E HA -0.158 4.192 4.350 0.000 0.000 0.194 257 E C 3.001 179.621 176.600 0.032 0.000 0.997 257 E CA 2.457 58.871 56.400 0.024 0.000 0.801 257 E CB -0.708 29.003 29.700 0.019 0.000 0.746 257 E HN 0.965 nan 8.360 nan 0.000 0.450 258 A N 1.342 124.185 122.820 0.039 0.000 1.865 258 A HA -0.214 4.106 4.320 0.000 0.000 0.217 258 A C 2.300 179.928 177.584 0.074 0.000 1.191 258 A CA 1.744 53.812 52.037 0.051 0.000 0.623 258 A CB -0.901 18.129 19.000 0.051 0.000 0.826 258 A HN 0.352 nan 8.150 nan 0.000 0.444 259 L N -0.334 120.937 121.223 0.080 0.000 2.017 259 L HA -0.094 4.246 4.340 0.000 0.000 0.208 259 L C 2.767 179.676 176.870 0.066 0.000 1.073 259 L CA 2.261 57.164 54.840 0.104 0.000 0.745 259 L CB -0.818 41.295 42.059 0.090 0.000 0.894 259 L HN 0.384 nan 8.230 nan 0.000 0.432 260 A N -1.626 121.215 122.820 0.036 0.000 1.892 260 A HA -0.259 4.061 4.320 0.000 0.000 0.218 260 A C 2.297 179.890 177.584 0.015 0.000 1.188 260 A CA 2.599 54.642 52.037 0.011 0.000 0.631 260 A CB -1.312 17.693 19.000 0.007 0.000 0.822 260 A HN 0.519 nan 8.150 nan 0.000 0.447 261 T N 0.142 114.716 114.554 0.032 0.000 2.708 261 T HA -0.090 4.260 4.350 0.000 0.000 0.266 261 T C 1.802 176.539 174.700 0.061 0.000 1.037 261 T CA 1.383 63.504 62.100 0.036 0.000 1.146 261 T CB -0.325 68.564 68.868 0.035 0.000 0.865 261 T HN 0.178 nan 8.240 nan 0.000 0.435 262 L N 1.119 122.404 121.223 0.102 0.000 1.990 262 L HA -0.089 4.251 4.340 0.000 0.000 0.213 262 L C 2.695 179.684 176.870 0.200 0.000 1.072 262 L CA 1.450 56.397 54.840 0.179 0.000 0.755 262 L CB -1.451 40.770 42.059 0.270 0.000 0.889 262 L HN 0.138 nan 8.230 nan 0.000 0.432 263 V N -1.153 118.820 119.914 0.098 0.000 2.233 263 V HA -0.302 3.818 4.120 0.000 0.000 0.247 263 V C 2.556 178.637 176.094 -0.022 0.000 1.050 263 V CA 1.642 63.903 62.300 -0.065 0.000 1.010 263 V CB -0.560 31.141 31.823 -0.204 0.000 0.637 263 V HN 0.242 nan 8.190 nan 0.000 0.444 264 V N 0.585 120.484 119.914 -0.025 0.000 2.332 264 V HA -0.329 3.791 4.120 0.000 0.000 0.248 264 V C 2.093 178.184 176.094 -0.004 0.000 1.055 264 V CA 2.626 64.905 62.300 -0.035 0.000 1.038 264 V CB -1.051 30.752 31.823 -0.034 0.000 0.651 264 V HN 0.653 nan 8.190 nan 0.000 0.450 265 N N -0.766 117.950 118.700 0.027 0.000 2.244 265 N HA -0.146 4.594 4.740 0.000 0.000 0.183 265 N C 1.793 177.335 175.510 0.053 0.000 1.016 265 N CA 1.550 54.622 53.050 0.037 0.000 0.866 265 N CB -0.168 38.347 38.487 0.047 0.000 0.980 265 N HN 0.434 nan 8.380 nan 0.000 0.430 266 T N 1.195 115.802 114.554 0.089 0.000 2.737 266 T HA -0.068 4.282 4.350 0.000 0.000 0.265 266 T C 1.917 176.658 174.700 0.069 0.000 1.038 266 T CA 0.948 63.117 62.100 0.116 0.000 1.144 266 T CB -0.120 68.889 68.868 0.236 0.000 0.866 266 T HN 0.209 nan 8.240 nan 0.000 0.434 267 M N 0.499 120.118 119.600 0.033 0.000 2.202 267 M HA -0.089 4.391 4.480 0.000 0.000 0.262 267 M C 2.305 178.601 176.300 -0.007 0.000 1.063 267 M CA 1.567 56.864 55.300 -0.005 0.000 1.097 267 M CB -0.293 32.262 32.600 -0.075 0.000 1.382 267 M HN 0.131 nan 8.290 nan 0.000 0.413 268 R N -0.834 119.666 120.500 -0.001 0.000 2.223 268 R HA 0.108 4.448 4.340 0.000 0.000 0.198 268 R C 1.386 177.693 176.300 0.011 0.000 0.984 268 R CA 0.728 56.828 56.100 -0.001 0.000 1.018 268 R CB 0.243 30.541 30.300 -0.003 0.000 0.945 268 R HN 0.561 nan 8.270 nan 0.000 0.479 269 G N 0.864 109.678 108.800 0.024 0.000 2.176 269 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 269 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 269 G C 0.723 175.640 174.900 0.028 0.000 0.986 269 G CA 0.044 45.161 45.100 0.028 0.000 0.643 269 G HN 0.259 nan 8.290 nan 0.000 0.522 270 I N 0.276 120.863 120.570 0.027 0.000 2.928 270 I HA 0.389 4.559 4.170 0.000 0.000 0.266 270 I C 1.319 177.456 176.117 0.033 0.000 1.234 270 I CA 1.380 62.695 61.300 0.026 0.000 1.483 270 I CB -0.105 37.907 38.000 0.021 0.000 1.097 270 I HN 0.422 nan 8.210 nan 0.000 0.455 271 V N 0.291 120.232 119.914 0.045 0.000 2.808 271 V HA 0.759 4.879 4.120 0.000 0.000 0.308 271 V C -0.053 176.076 176.094 0.060 0.000 1.099 271 V CA -0.754 61.577 62.300 0.052 0.000 0.920 271 V CB 1.462 33.321 31.823 0.061 0.000 1.014 271 V HN -0.030 nan 8.190 nan 0.000 0.425 272 K N 3.334 123.762 120.400 0.048 0.000 2.459 272 K HA 0.794 5.114 4.320 0.000 0.000 0.218 272 K C -0.899 175.712 176.600 0.018 0.000 1.067 272 K CA 0.253 56.564 56.287 0.040 0.000 1.045 272 K CB 1.139 33.660 32.500 0.035 0.000 1.623 272 K HN 2.033 nan 8.250 nan 0.000 0.509 273 V N -0.339 119.575 119.914 -0.001 0.000 3.130 273 V HA 0.948 5.068 4.120 0.000 0.000 0.310 273 V C -1.282 174.613 176.094 -0.332 0.000 1.158 273 V CA -0.274 61.970 62.300 -0.094 0.000 1.029 273 V CB 2.143 33.935 31.823 -0.051 0.000 1.057 273 V HN 1.139 nan 8.190 nan 0.000 0.436 274 A N 3.005 125.522 122.820 -0.504 0.000 2.556 274 A HA 1.056 5.376 4.320 0.000 0.000 0.294 274 A C -0.817 176.333 177.584 -0.724 0.000 1.091 274 A CA -0.169 51.272 52.037 -0.992 0.000 0.704 274 A CB 1.941 20.664 19.000 -0.462 0.000 1.300 274 A HN 2.204 nan 8.150 nan 0.000 0.406 275 A N 0.150 122.520 122.820 -0.750 0.000 2.486 275 A HA 0.846 5.166 4.320 0.000 0.000 0.300 275 A C -0.598 177.019 177.584 0.055 0.000 1.048 275 A CA -0.005 51.934 52.037 -0.164 0.000 0.696 275 A CB 1.324 20.342 19.000 0.030 0.000 1.278 275 A HN 2.383 nan 8.150 nan 0.000 0.405 276 V N -1.012 118.949 119.914 0.077 0.000 3.114 276 V HA 0.675 4.795 4.120 0.000 0.000 0.308 276 V C -0.652 175.506 176.094 0.107 0.000 1.168 276 V CA -1.211 61.158 62.300 0.116 0.000 1.015 276 V CB 1.619 33.516 31.823 0.123 0.000 1.050 276 V HN 0.871 nan 8.190 nan 0.000 0.433 277 K N 1.540 121.999 120.400 0.098 0.000 2.154 277 K HA 0.749 5.069 4.320 0.000 0.000 0.264 277 K C 0.219 176.842 176.600 0.038 0.000 1.008 277 K CA 0.127 56.444 56.287 0.050 0.000 0.937 277 K CB 1.566 34.078 32.500 0.021 0.000 1.002 277 K HN 1.130 nan 8.250 nan 0.000 0.469 278 A N 3.806 126.595 122.820 -0.051 0.000 2.388 278 A HA 0.285 4.605 4.320 0.000 0.000 0.257 278 A C -2.092 175.372 177.584 -0.200 0.000 1.095 278 A CA -1.213 50.736 52.037 -0.148 0.000 0.791 278 A CB -0.204 18.702 19.000 -0.157 0.000 1.029 278 A HN 0.458 nan 8.150 nan 0.000 0.489 279 P HA 0.459 nan 4.420 nan 0.000 0.274 279 P C 0.488 177.614 177.300 -0.289 0.000 1.237 279 P CA 1.177 64.144 63.100 -0.222 0.000 0.793 279 P CB 0.873 32.459 31.700 -0.190 0.000 0.977 280 G N 0.295 108.903 108.800 -0.320 0.000 2.795 280 G HA2 -0.078 3.882 3.960 0.000 0.000 0.664 280 G HA3 -0.078 3.882 3.960 0.000 0.000 0.664 280 G C -1.408 173.152 174.900 -0.567 0.000 1.381 280 G CA -0.753 44.191 45.100 -0.260 0.000 0.853 280 G HN 0.399 nan 8.290 nan 0.000 0.545 281 F N 0.252 120.197 119.950 -0.010 0.000 2.613 281 F HA 0.688 5.215 4.527 0.000 0.000 0.314 281 F C 1.225 177.019 175.800 -0.009 0.000 1.075 281 F CA 0.783 58.779 58.000 -0.007 0.000 0.945 281 F CB 1.541 40.541 39.000 -0.001 0.000 1.310 281 F HN 1.939 nan 8.300 nan 0.000 0.467 282 G N 1.134 110.037 108.800 0.172 0.000 2.614 282 G HA2 -0.358 3.603 3.960 0.000 0.000 0.303 282 G HA3 -0.358 3.603 3.960 0.000 0.000 0.303 282 G C 0.653 175.580 174.900 0.045 0.000 1.270 282 G CA 0.606 45.761 45.100 0.092 0.000 0.988 282 G HN 0.615 nan 8.290 nan 0.000 0.551 283 D N 0.178 120.599 120.400 0.035 0.000 2.218 283 D HA -0.039 4.601 4.640 0.000 0.000 0.204 283 D C 2.575 178.879 176.300 0.007 0.000 0.976 283 D CA 1.582 55.591 54.000 0.015 0.000 0.853 283 D CB -0.138 40.671 40.800 0.014 0.000 0.939 283 D HN 0.493 nan 8.370 nan 0.000 0.481 284 R N -0.301 120.211 120.500 0.020 0.000 2.115 284 R HA -0.029 4.311 4.340 0.000 0.000 0.230 284 R C 2.603 178.884 176.300 -0.031 0.000 1.111 284 R CA 0.764 56.868 56.100 0.007 0.000 0.976 284 R CB -0.156 30.166 30.300 0.037 0.000 0.870 284 R HN 0.210 nan 8.270 nan 0.000 0.445 285 R N 1.108 121.583 120.500 -0.041 0.000 2.070 285 R HA -0.181 4.159 4.340 0.000 0.000 0.233 285 R C 2.474 178.720 176.300 -0.089 0.000 1.137 285 R CA 2.306 58.348 56.100 -0.098 0.000 0.945 285 R CB -0.217 30.020 30.300 -0.104 0.000 0.845 285 R HN 0.085 nan 8.270 nan 0.000 0.430 286 K N 0.403 120.770 120.400 -0.056 0.000 2.063 286 K HA -0.062 4.258 4.320 0.000 0.000 0.208 286 K C 2.127 178.696 176.600 -0.052 0.000 1.048 286 K CA 1.713 57.970 56.287 -0.050 0.000 0.928 286 K CB -1.181 31.302 32.500 -0.029 0.000 0.713 286 K HN 0.528 nan 8.250 nan 0.000 0.442 287 A N 0.742 123.535 122.820 -0.043 0.000 1.877 287 A HA -0.073 4.247 4.320 0.000 0.000 0.216 287 A C 2.558 180.106 177.584 -0.059 0.000 1.186 287 A CA 1.994 54.007 52.037 -0.040 0.000 0.620 287 A CB -0.374 18.610 19.000 -0.026 0.000 0.822 287 A HN 0.564 nan 8.150 nan 0.000 0.443 288 M N -0.867 118.684 119.600 -0.081 0.000 2.229 288 M HA -0.055 4.425 4.480 0.000 0.000 0.264 288 M C 2.136 178.346 176.300 -0.150 0.000 1.063 288 M CA 1.081 56.309 55.300 -0.119 0.000 1.114 288 M CB -0.403 32.104 32.600 -0.155 0.000 1.387 288 M HN 0.395 nan 8.290 nan 0.000 0.420 289 L N -0.115 121.024 121.223 -0.139 0.000 2.046 289 L HA -0.249 4.091 4.340 0.000 0.000 0.208 289 L C 2.667 179.481 176.870 -0.093 0.000 1.077 289 L CA 1.305 56.065 54.840 -0.134 0.000 0.747 289 L CB -0.384 41.611 42.059 -0.107 0.000 0.896 289 L HN 0.302 nan 8.230 nan 0.000 0.432 290 Q N 0.111 119.870 119.800 -0.069 0.000 2.119 290 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 290 Q C 1.687 177.660 176.000 -0.045 0.000 0.972 290 Q CA 1.732 57.507 55.803 -0.047 0.000 0.847 290 Q CB -0.150 28.567 28.738 -0.035 0.000 0.903 290 Q HN 0.387 nan 8.270 nan 0.000 0.433 291 D N -0.165 120.203 120.400 -0.053 0.000 2.104 291 D HA -0.163 4.477 4.640 0.000 0.000 0.194 291 D C 1.886 178.161 176.300 -0.043 0.000 0.994 291 D CA 1.467 55.441 54.000 -0.043 0.000 0.830 291 D CB -0.232 40.540 40.800 -0.047 0.000 0.959 291 D HN 0.369 nan 8.370 nan 0.000 0.452 292 I N 1.145 121.672 120.570 -0.072 0.000 2.226 292 I HA -0.272 3.898 4.170 0.000 0.000 0.245 292 I C 2.524 178.624 176.117 -0.028 0.000 1.100 292 I CA 1.008 62.274 61.300 -0.058 0.000 1.374 292 I CB -0.337 37.592 38.000 -0.117 0.000 1.057 292 I HN -0.075 nan 8.210 nan 0.000 0.413 293 A N 0.844 123.643 122.820 -0.034 0.000 1.873 293 A HA -0.249 4.071 4.320 0.000 0.000 0.218 293 A C 2.411 179.991 177.584 -0.006 0.000 1.193 293 A CA 2.763 54.790 52.037 -0.016 0.000 0.629 293 A CB -1.269 17.719 19.000 -0.020 0.000 0.826 293 A HN 0.404 nan 8.150 nan 0.000 0.447 294 T N 0.892 115.440 114.554 -0.011 0.000 2.665 294 T HA -0.169 4.181 4.350 0.000 0.000 0.268 294 T C 1.818 176.518 174.700 0.000 0.000 1.035 294 T CA 1.730 63.827 62.100 -0.005 0.000 1.151 294 T CB -0.586 68.277 68.868 -0.008 0.000 0.862 294 T HN 0.416 nan 8.240 nan 0.000 0.438 295 L N 1.233 122.456 121.223 0.001 0.000 2.042 295 L HA -0.103 4.237 4.340 0.000 0.000 0.210 295 L C 2.936 179.811 176.870 0.010 0.000 1.076 295 L CA 1.723 56.567 54.840 0.007 0.000 0.749 295 L CB -1.418 40.649 42.059 0.012 0.000 0.893 295 L HN 0.438 nan 8.230 nan 0.000 0.432 296 T N -3.771 110.791 114.554 0.013 0.000 3.067 296 T HA 0.257 4.607 4.350 0.000 0.000 0.257 296 T C 1.468 176.181 174.700 0.021 0.000 1.105 296 T CA 0.471 62.581 62.100 0.017 0.000 1.104 296 T CB 0.498 69.382 68.868 0.026 0.000 0.925 296 T HN 0.509 nan 8.240 nan 0.000 0.498 297 G N 0.530 109.341 108.800 0.018 0.000 2.141 297 G HA2 -0.014 3.946 3.960 0.000 0.000 0.242 297 G HA3 -0.014 3.946 3.960 0.000 0.000 0.242 297 G C 0.393 175.310 174.900 0.027 0.000 0.982 297 G CA -0.154 44.958 45.100 0.021 0.000 0.662 297 G HN 0.987 nan 8.290 nan 0.000 0.527 298 G N -1.314 107.501 108.800 0.026 0.000 2.531 298 G HA2 0.729 4.689 3.960 0.000 0.000 0.281 298 G HA3 0.729 4.689 3.960 0.000 0.000 0.281 298 G C -0.320 174.586 174.900 0.010 0.000 1.382 298 G CA 0.386 45.502 45.100 0.026 0.000 1.045 298 G HN 0.777 nan 8.290 nan 0.000 0.533 299 T N -0.341 114.216 114.554 0.005 0.000 2.921 299 T HA 0.405 4.755 4.350 0.000 0.000 0.297 299 T C -0.441 174.253 174.700 -0.009 0.000 1.013 299 T CA -0.350 61.748 62.100 -0.004 0.000 0.990 299 T CB 1.852 70.718 68.868 -0.004 0.000 1.023 299 T HN 0.343 nan 8.240 nan 0.000 0.447 300 V N 4.977 124.882 119.914 -0.015 0.000 2.439 300 V HA 0.202 4.322 4.120 0.000 0.000 0.271 300 V C 0.602 176.686 176.094 -0.017 0.000 1.040 300 V CA -0.581 61.707 62.300 -0.021 0.000 1.002 300 V CB -0.359 31.447 31.823 -0.029 0.000 1.000 300 V HN 0.686 nan 8.190 nan 0.000 0.477 308 E N 0.578 120.772 120.200 -0.009 0.000 2.166 308 E HA 0.684 5.034 4.350 0.000 0.000 0.275 308 E C 0.221 176.815 176.600 -0.011 0.000 0.941 308 E CA -0.745 55.650 56.400 -0.009 0.000 0.784 308 E CB 1.320 31.016 29.700 -0.008 0.000 1.115 308 E HN 0.879 nan 8.360 nan 0.000 0.399 309 L N 1.376 122.593 121.223 -0.010 0.000 2.127 309 L HA -0.129 4.211 4.340 0.000 0.000 0.211 309 L C 1.961 178.823 176.870 -0.014 0.000 1.089 309 L CA 2.258 57.091 54.840 -0.012 0.000 0.757 309 L CB -0.097 41.958 42.059 -0.007 0.000 0.899 309 L HN 0.825 nan 8.230 nan 0.000 0.434 310 E N 0.172 120.365 120.200 -0.012 0.000 2.268 310 E HA -0.189 4.162 4.350 0.000 0.000 0.195 310 E C 1.005 177.594 176.600 -0.017 0.000 0.995 310 E CA 1.190 57.583 56.400 -0.013 0.000 0.836 310 E CB -0.006 29.689 29.700 -0.009 0.000 0.763 310 E HN 0.672 nan 8.360 nan 0.000 0.491 311 K N -0.270 120.119 120.400 -0.017 0.000 2.593 311 K HA 0.484 4.804 4.320 0.000 0.000 0.208 311 K C 0.037 176.622 176.600 -0.025 0.000 1.051 311 K CA -0.281 55.994 56.287 -0.020 0.000 1.111 311 K CB 1.060 33.551 32.500 -0.015 0.000 0.849 311 K HN -0.151 nan 8.250 nan 0.000 0.479 312 A N 1.252 124.054 122.820 -0.029 0.000 2.286 312 A HA 0.562 4.883 4.320 0.000 0.000 0.286 312 A C 0.178 177.731 177.584 -0.052 0.000 1.097 312 A CA -0.233 51.782 52.037 -0.036 0.000 0.821 312 A CB 0.635 19.614 19.000 -0.035 0.000 1.076 312 A HN 0.496 nan 8.150 nan 0.000 0.490 313 T N -1.642 112.876 114.554 -0.061 0.000 2.716 313 T HA 0.477 4.827 4.350 0.000 0.000 0.286 313 T C 0.625 175.251 174.700 -0.124 0.000 1.052 313 T CA -0.762 61.286 62.100 -0.087 0.000 1.024 313 T CB 0.254 69.083 68.868 -0.064 0.000 1.349 313 T HN 0.193 nan 8.240 nan 0.000 0.525 314 L N 0.625 121.742 121.223 -0.176 0.000 2.127 314 L HA 0.016 4.356 4.340 0.000 0.000 0.211 314 L C 3.272 180.091 176.870 -0.086 0.000 1.089 314 L CA 2.483 57.169 54.840 -0.256 0.000 0.757 314 L CB -2.322 39.566 42.059 -0.284 0.000 0.899 314 L HN 1.077 nan 8.230 nan 0.000 0.434 315 E N 0.009 120.181 120.200 -0.047 0.000 2.160 315 E HA -0.225 4.125 4.350 0.000 0.000 0.195 315 E C 1.715 178.316 176.600 0.002 0.000 0.991 315 E CA 1.642 58.039 56.400 -0.006 0.000 0.810 315 E CB -0.494 29.200 29.700 -0.010 0.000 0.742 315 E HN 0.549 nan 8.360 nan 0.000 0.466 316 D N -0.731 119.660 120.400 -0.015 0.000 2.348 316 D HA 0.133 4.773 4.640 0.000 0.000 0.211 316 D C 0.579 176.884 176.300 0.007 0.000 0.998 316 D CA -0.047 53.949 54.000 -0.007 0.000 0.873 316 D CB 0.145 40.934 40.800 -0.018 0.000 0.925 316 D HN 0.367 nan 8.370 nan 0.000 0.524 317 L N 0.886 122.117 121.223 0.013 0.000 2.395 317 L HA 0.355 4.695 4.340 0.000 0.000 0.269 317 L C 1.314 178.262 176.870 0.129 0.000 1.133 317 L CA -0.563 54.315 54.840 0.064 0.000 0.812 317 L CB 1.119 43.204 42.059 0.044 0.000 1.125 317 L HN -0.120 nan 8.230 nan 0.000 0.452 318 G N 1.590 110.461 108.800 0.119 0.000 2.547 318 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 318 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 318 G C -0.918 174.052 174.900 0.117 0.000 1.211 318 G CA -0.320 44.838 45.100 0.096 0.000 0.950 318 G HN 0.609 nan 8.290 nan 0.000 0.504 319 Q N -1.510 118.318 119.800 0.047 0.000 2.416 319 Q HA 0.612 4.952 4.340 0.000 0.000 0.281 319 Q C -1.027 174.953 176.000 -0.033 0.000 1.067 319 Q CA -0.822 54.965 55.803 -0.027 0.000 0.809 319 Q CB 2.664 31.361 28.738 -0.068 0.000 1.418 319 Q HN 0.863 nan 8.270 nan 0.000 0.411 320 A N 0.097 122.879 122.820 -0.063 0.000 2.594 320 A HA 0.641 4.961 4.320 0.000 0.000 0.295 320 A C -0.077 177.469 177.584 -0.063 0.000 1.071 320 A CA 0.075 52.087 52.037 -0.043 0.000 0.685 320 A CB 1.026 20.015 19.000 -0.018 0.000 1.285 320 A HN 0.684 nan 8.150 nan 0.000 0.405 321 K N 0.151 120.523 120.400 -0.047 0.000 2.148 321 K HA 0.209 4.530 4.320 0.000 0.000 0.204 321 K C 0.973 177.544 176.600 -0.048 0.000 1.050 321 K CA 2.057 58.314 56.287 -0.050 0.000 0.942 321 K CB -0.050 32.429 32.500 -0.035 0.000 0.724 321 K HN 1.001 nan 8.250 nan 0.000 0.446 322 R N -2.342 118.136 120.500 -0.037 0.000 2.690 322 R HA 0.520 4.860 4.340 0.000 0.000 0.269 322 R C -2.241 174.044 176.300 -0.025 0.000 1.037 322 R CA -0.493 55.587 56.100 -0.033 0.000 0.877 322 R CB 2.059 32.343 30.300 -0.027 0.000 1.255 322 R HN 0.020 nan 8.270 nan 0.000 0.467 323 V N 2.887 122.786 119.914 -0.025 0.000 2.686 323 V HA 0.503 4.623 4.120 0.000 0.000 0.306 323 V C -1.021 175.057 176.094 -0.026 0.000 1.065 323 V CA -0.709 61.577 62.300 -0.024 0.000 0.894 323 V CB 2.189 34.002 31.823 -0.018 0.000 1.004 323 V HN 0.509 nan 8.190 nan 0.000 0.424 324 V N 6.248 126.140 119.914 -0.037 0.000 2.487 324 V HA 0.601 4.721 4.120 0.000 0.000 0.298 324 V C -0.470 175.594 176.094 -0.050 0.000 1.028 324 V CA -0.403 61.879 62.300 -0.031 0.000 0.860 324 V CB 1.769 33.574 31.823 -0.031 0.000 0.991 324 V HN 0.696 nan 8.190 nan 0.000 0.427 325 I N 5.335 125.901 120.570 -0.007 0.000 2.498 325 I HA 0.556 4.726 4.170 0.000 0.000 0.290 325 I C -0.279 175.889 176.117 0.085 0.000 1.032 325 I CA -0.379 60.921 61.300 0.000 0.000 1.073 325 I CB 2.151 40.187 38.000 0.061 0.000 1.251 325 I HN 0.847 nan 8.210 nan 0.000 0.426 326 N N 4.589 123.268 118.700 -0.036 0.000 3.294 326 N HA 0.341 5.081 4.740 0.000 0.000 0.355 326 N C 0.405 175.622 175.510 -0.488 0.000 1.497 326 N CA -0.896 52.135 53.050 -0.031 0.000 0.707 326 N CB 0.507 38.980 38.487 -0.023 0.000 1.732 326 N HN 0.384 nan 8.380 nan 0.000 0.640 327 K N -1.180 118.956 120.400 -0.440 0.000 2.147 327 K HA -0.048 4.272 4.320 0.000 0.000 0.205 327 K C -0.249 176.115 176.600 -0.395 0.000 1.049 327 K CA 1.631 57.562 56.287 -0.594 0.000 0.936 327 K CB -0.124 32.241 32.500 -0.225 0.000 0.722 327 K HN 0.522 nan 8.250 nan 0.000 0.446 328 D N -0.306 119.944 120.400 -0.250 0.000 2.449 328 D HA 0.022 4.662 4.640 0.000 0.000 0.210 328 D C 0.253 176.450 176.300 -0.172 0.000 1.094 328 D CA 0.417 54.314 54.000 -0.172 0.000 0.846 328 D CB 1.136 41.872 40.800 -0.107 0.000 1.003 328 D HN 0.298 nan 8.370 nan 0.000 0.504 329 T N -2.104 112.320 114.554 -0.216 0.000 2.792 329 T HA 0.550 4.900 4.350 0.000 0.000 0.303 329 T C -0.682 173.808 174.700 -0.349 0.000 1.310 329 T CA -0.636 61.303 62.100 -0.269 0.000 1.007 329 T CB 2.457 71.201 68.868 -0.207 0.000 1.335 329 T HN -0.277 nan 8.240 nan 0.000 0.504 330 T N 1.554 115.759 114.554 -0.581 0.000 2.921 330 T HA 0.654 5.004 4.350 0.000 0.000 0.297 330 T C -0.982 173.403 174.700 -0.526 0.000 1.013 330 T CA -0.584 61.162 62.100 -0.589 0.000 0.990 330 T CB 1.713 70.060 68.868 -0.868 0.000 1.023 330 T HN 0.801 nan 8.240 nan 0.000 0.447 331 T N 3.747 118.151 114.554 -0.249 0.000 2.833 331 T HA 0.505 4.855 4.350 0.000 0.000 0.297 331 T C 0.087 174.753 174.700 -0.056 0.000 1.015 331 T CA -0.476 61.546 62.100 -0.130 0.000 0.963 331 T CB 0.332 69.148 68.868 -0.085 0.000 0.955 331 T HN 0.444 nan 8.240 nan 0.000 0.449 332 I N 4.385 124.957 120.570 0.004 0.000 2.312 332 I HA 0.382 4.552 4.170 0.000 0.000 0.291 332 I C -0.145 175.982 176.117 0.015 0.000 1.031 332 I CA -0.526 60.792 61.300 0.031 0.000 1.293 332 I CB 0.733 38.785 38.000 0.087 0.000 1.403 332 I HN 0.469 nan 8.210 nan 0.000 0.484 333 I N 5.919 126.489 120.570 -0.000 0.000 2.339 333 I HA 0.236 4.406 4.170 0.000 0.000 0.290 333 I C -0.612 175.501 176.117 -0.007 0.000 0.994 333 I CA -0.571 60.726 61.300 -0.005 0.000 1.191 333 I CB 1.065 39.057 38.000 -0.012 0.000 1.343 333 I HN 0.566 nan 8.210 nan 0.000 0.458 334 D N 4.672 125.070 120.400 -0.004 0.000 3.357 334 D HA -0.119 4.521 4.640 0.000 0.000 0.238 334 D C 0.221 176.516 176.300 -0.009 0.000 1.126 334 D CA 0.734 54.730 54.000 -0.007 0.000 0.984 334 D CB -0.498 40.294 40.800 -0.013 0.000 0.925 334 D HN 0.840 nan 8.370 nan 0.000 0.414 335 G N -0.092 108.707 108.800 -0.001 0.000 2.467 335 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 335 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 335 G C 0.787 175.685 174.900 -0.003 0.000 1.227 335 G CA -0.517 44.583 45.100 0.000 0.000 0.835 335 G HN 0.255 nan 8.290 nan 0.000 0.556 336 V N 0.000 119.911 119.914 -0.005 0.000 2.409 336 V HA 0.000 4.120 4.120 0.000 0.000 0.244 336 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 336 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556