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 1dkd_1_A DATA FIRST_RESID 191 DATA SEQUENCE EGMQFDRGYL SPYFINKPET GAVELESPFI LLADKKISNI REMLPVLEAV DATA SEQUENCE AKAGKPLLII AEDVEGEALA TLVVNTMRGI VKVAAVKAPG FGDRRKAMLQ DATA SEQUENCE DIATLTGGTV ISEEIGMELE 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 0.000 176.610 176.600 0.017 0.000 1.382 191 E CA 0.000 56.408 56.400 0.013 0.000 0.976 191 E CB 0.000 29.708 29.700 0.014 0.000 0.812 192 G N -0.029 108.782 108.800 0.019 0.000 2.537 192 G HA2 0.814 4.774 3.960 -0.000 0.000 0.308 192 G HA3 0.814 4.774 3.960 -0.000 0.000 0.308 192 G C -0.249 174.674 174.900 0.038 0.000 1.237 192 G CA -0.095 45.020 45.100 0.025 0.000 0.968 192 G HN 0.999 nan 8.290 nan 0.000 0.481 193 M N -0.101 119.532 119.600 0.057 0.000 2.622 193 M HA 0.596 5.076 4.480 -0.000 0.000 0.276 193 M C -1.959 174.401 176.300 0.101 0.000 1.265 193 M CA -0.747 54.608 55.300 0.091 0.000 0.850 193 M CB 2.695 35.371 32.600 0.128 0.000 1.720 193 M HN 0.592 nan 8.290 nan 0.000 0.465 194 Q N 2.799 122.677 119.800 0.130 0.000 2.309 194 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 194 Q C -2.250 173.856 176.000 0.177 0.000 1.040 194 Q CA -0.598 55.236 55.803 0.052 0.000 0.834 194 Q CB 2.422 31.150 28.738 -0.018 0.000 1.345 194 Q HN 0.638 nan 8.270 nan 0.000 0.414 195 F N -0.402 119.535 119.950 -0.023 0.000 2.626 195 F HA 0.504 5.030 4.527 -0.000 0.000 0.311 195 F C -0.657 175.123 175.800 -0.033 0.000 1.088 195 F CA -1.204 56.779 58.000 -0.028 0.000 0.949 195 F CB 1.019 39.997 39.000 -0.036 0.000 1.322 195 F HN 0.275 nan 8.300 nan 0.000 0.461 196 D N 2.954 123.441 120.400 0.145 0.000 2.608 196 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 196 D C -0.324 176.010 176.300 0.057 0.000 1.123 196 D CA 0.255 54.278 54.000 0.040 0.000 1.030 196 D CB -0.057 40.771 40.800 0.046 0.000 1.093 196 D HN 0.303 nan 8.370 nan 0.000 0.497 197 R N 0.559 121.053 120.500 -0.011 0.000 2.515 197 R HA 0.456 4.796 4.340 -0.000 0.000 0.291 197 R C 0.251 176.482 176.300 -0.115 0.000 1.046 197 R CA -0.650 55.462 56.100 0.020 0.000 0.914 197 R CB 2.161 32.608 30.300 0.244 0.000 1.191 197 R HN 0.213 nan 8.270 nan 0.000 0.435 198 G N 1.338 110.060 108.800 -0.129 0.000 2.531 198 G HA2 0.399 4.359 3.960 -0.000 0.000 0.313 198 G HA3 0.399 4.359 3.960 -0.000 0.000 0.313 198 G C -0.524 174.300 174.900 -0.127 0.000 1.238 198 G CA -0.534 44.420 45.100 -0.243 0.000 0.994 198 G HN 0.451 nan 8.290 nan 0.000 0.493 199 Y N -1.093 119.235 120.300 0.047 0.000 2.702 199 Y HA 0.240 4.790 4.550 -0.000 0.000 0.336 199 Y C 1.215 177.213 175.900 0.163 0.000 1.235 199 Y CA -0.943 57.239 58.100 0.136 0.000 1.492 199 Y CB 0.314 38.890 38.460 0.193 0.000 1.308 199 Y HN 0.192 nan 8.280 nan 0.000 0.589 200 L N 1.728 123.242 121.223 0.484 0.000 2.478 200 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 200 L C 0.735 177.779 176.870 0.289 0.000 1.140 200 L CA 1.024 56.074 54.840 0.349 0.000 0.842 200 L CB -0.125 42.133 42.059 0.332 0.000 0.953 200 L HN 0.791 nan 8.230 nan 0.000 0.452 201 S N -1.311 114.567 115.700 0.297 0.000 2.562 201 S HA 0.330 4.800 4.470 -0.000 0.000 0.274 201 S C -2.215 172.168 174.600 -0.363 0.000 1.160 201 S CA -0.984 57.161 58.200 -0.090 0.000 0.933 201 S CB 1.742 64.680 63.200 -0.437 0.000 1.100 201 S HN -0.201 nan 8.310 nan 0.000 0.468 202 P HA -0.029 nan 4.420 nan 0.000 0.228 202 P C 0.508 177.397 177.300 -0.684 0.000 1.151 202 P CA 0.725 63.307 63.100 -0.863 0.000 0.770 202 P CB -0.173 31.190 31.700 -0.561 0.000 0.786 203 Y N -2.018 118.035 120.300 -0.413 0.000 2.578 203 Y HA 0.083 4.633 4.550 -0.000 0.000 0.297 203 Y C 1.751 177.494 175.900 -0.261 0.000 1.176 203 Y CA 0.336 58.240 58.100 -0.327 0.000 1.315 203 Y CB -0.923 37.342 38.460 -0.326 0.000 1.031 203 Y HN -0.140 nan 8.280 nan 0.000 0.524 204 F N -0.570 119.325 119.950 -0.093 0.000 2.743 204 F HA 0.145 4.672 4.527 -0.000 0.000 0.297 204 F C 0.999 176.739 175.800 -0.100 0.000 1.131 204 F CA -0.806 57.157 58.000 -0.063 0.000 1.426 204 F CB -0.505 38.470 39.000 -0.042 0.000 1.116 204 F HN -0.182 nan 8.300 nan 0.000 0.583 205 I N 2.598 123.141 120.570 -0.045 0.000 2.752 205 I HA -0.151 4.019 4.170 -0.000 0.000 0.289 205 I C 0.891 177.011 176.117 0.005 0.000 1.197 205 I CA 0.448 61.709 61.300 -0.066 0.000 1.432 205 I CB 0.346 38.243 38.000 -0.171 0.000 1.359 205 I HN 0.190 nan 8.210 nan 0.000 0.571 206 N N 5.191 123.903 118.700 0.020 0.000 2.194 206 N HA 0.065 4.805 4.740 -0.000 0.000 0.231 206 N C -0.378 175.141 175.510 0.015 0.000 1.247 206 N CA -0.244 52.820 53.050 0.024 0.000 0.884 206 N CB 0.619 39.126 38.487 0.032 0.000 1.146 206 N HN 0.297 nan 8.380 nan 0.000 0.516 207 K N 1.194 121.601 120.400 0.011 0.000 2.920 207 K HA 0.353 4.673 4.320 -0.000 0.000 0.175 207 K C -2.098 174.506 176.600 0.006 0.000 1.099 207 K CA -1.696 54.597 56.287 0.010 0.000 0.939 207 K CB 2.175 34.683 32.500 0.014 0.000 1.148 207 K HN -0.097 nan 8.250 nan 0.000 0.613 208 P HA -0.244 nan 4.420 nan 0.000 0.216 208 P C 0.987 178.288 177.300 0.002 0.000 1.167 208 P CA 1.503 64.601 63.100 -0.002 0.000 0.914 208 P CB 0.525 32.225 31.700 0.000 0.000 0.793 209 E N -1.034 119.168 120.200 0.004 0.000 2.086 209 E HA -0.208 4.142 4.350 -0.000 0.000 0.205 209 E C 1.981 178.586 176.600 0.007 0.000 1.027 209 E CA 2.441 58.843 56.400 0.005 0.000 0.830 209 E CB -1.409 28.294 29.700 0.004 0.000 0.751 209 E HN 0.431 nan 8.360 nan 0.000 0.456 210 T N -4.320 110.241 114.554 0.011 0.000 3.057 210 T HA 0.264 4.614 4.350 -0.000 0.000 0.254 210 T C 1.469 176.186 174.700 0.028 0.000 1.094 210 T CA 0.452 62.561 62.100 0.016 0.000 1.088 210 T CB 0.261 69.138 68.868 0.015 0.000 0.934 210 T HN 0.333 nan 8.240 nan 0.000 0.497 211 G N 1.215 110.031 108.800 0.027 0.000 2.182 211 G HA2 0.111 4.071 3.960 -0.000 0.000 0.248 211 G HA3 0.111 4.071 3.960 -0.000 0.000 0.248 211 G C 0.098 175.053 174.900 0.091 0.000 1.042 211 G CA -0.051 45.075 45.100 0.043 0.000 0.775 211 G HN 1.150 nan 8.290 nan 0.000 0.501 212 A N -1.354 121.506 122.820 0.067 0.000 2.387 212 A HA 0.953 5.273 4.320 -0.000 0.000 0.303 212 A C -0.210 177.416 177.584 0.069 0.000 1.145 212 A CA -0.344 51.749 52.037 0.094 0.000 0.801 212 A CB 2.072 21.108 19.000 0.059 0.000 1.342 212 A HN 1.229 nan 8.150 nan 0.000 0.440 213 V N 0.993 120.960 119.914 0.088 0.000 2.417 213 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 213 V C -0.503 175.610 176.094 0.032 0.000 1.024 213 V CA -0.334 62.003 62.300 0.062 0.000 0.861 213 V CB 1.212 33.088 31.823 0.090 0.000 0.985 213 V HN 0.894 nan 8.190 nan 0.000 0.436 214 E N 5.199 125.409 120.200 0.016 0.000 2.244 214 E HA 0.548 4.898 4.350 -0.000 0.000 0.260 214 E C -1.463 175.134 176.600 -0.006 0.000 0.884 214 E CA -0.518 55.883 56.400 0.002 0.000 0.777 214 E CB 2.323 32.024 29.700 0.001 0.000 1.197 214 E HN 0.526 nan 8.360 nan 0.000 0.416 215 L N 2.260 123.473 121.223 -0.016 0.000 2.317 215 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 215 L C -0.115 176.737 176.870 -0.031 0.000 1.024 215 L CA -0.911 53.915 54.840 -0.024 0.000 0.810 215 L CB 1.491 43.532 42.059 -0.030 0.000 1.240 215 L HN 0.417 nan 8.230 nan 0.000 0.427 216 E N 1.332 121.510 120.200 -0.037 0.000 2.151 216 E HA 0.222 4.572 4.350 -0.000 0.000 0.275 216 E C 0.082 176.639 176.600 -0.071 0.000 0.936 216 E CA -0.132 56.241 56.400 -0.045 0.000 0.777 216 E CB 1.444 31.122 29.700 -0.038 0.000 1.108 216 E HN 0.526 nan 8.360 nan 0.000 0.401 217 S N 4.265 119.917 115.700 -0.079 0.000 3.524 217 S HA -0.108 4.362 4.470 -0.000 0.000 0.377 217 S C -2.439 172.049 174.600 -0.186 0.000 0.949 217 S CA 0.401 58.527 58.200 -0.123 0.000 1.264 217 S CB -0.884 62.240 63.200 -0.128 0.000 0.918 217 S HN 0.452 nan 8.310 nan 0.000 0.517 218 P HA 0.544 nan 4.420 nan 0.000 0.283 218 P C -0.109 177.112 177.300 -0.130 0.000 1.278 218 P CA -0.812 62.206 63.100 -0.137 0.000 0.834 218 P CB 0.503 32.175 31.700 -0.047 0.000 1.150 219 F N -0.045 119.899 119.950 -0.011 0.000 2.377 219 F HA 0.448 4.975 4.527 -0.000 0.000 0.328 219 F C 0.803 176.596 175.800 -0.011 0.000 1.094 219 F CA -0.548 57.447 58.000 -0.009 0.000 1.093 219 F CB 0.629 39.624 39.000 -0.009 0.000 1.214 219 F HN 0.036 nan 8.300 nan 0.000 0.518 220 I N 4.107 124.815 120.570 0.231 0.000 2.439 220 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 220 I C -1.318 174.838 176.117 0.065 0.000 1.021 220 I CA -0.921 60.445 61.300 0.111 0.000 1.091 220 I CB 1.824 39.877 38.000 0.088 0.000 1.242 220 I HN 0.226 nan 8.210 nan 0.000 0.439 221 L N 8.261 129.506 121.223 0.036 0.000 2.289 221 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 221 L C -1.056 175.817 176.870 0.005 0.000 1.049 221 L CA -0.073 54.770 54.840 0.006 0.000 0.804 221 L CB 1.023 43.080 42.059 -0.004 0.000 1.195 221 L HN 0.443 nan 8.230 nan 0.000 0.428 222 L N 6.204 127.423 121.223 -0.006 0.000 2.316 222 L HA 0.796 5.136 4.340 -0.000 0.000 0.280 222 L C -0.295 176.564 176.870 -0.019 0.000 1.006 222 L CA -0.561 54.270 54.840 -0.014 0.000 0.836 222 L CB 1.339 43.386 42.059 -0.020 0.000 1.221 222 L HN 0.783 nan 8.230 nan 0.000 0.418 223 A N 1.714 124.524 122.820 -0.018 0.000 2.343 223 A HA 0.500 4.820 4.320 -0.000 0.000 0.316 223 A C 0.106 177.678 177.584 -0.020 0.000 1.104 223 A CA -0.598 51.430 52.037 -0.016 0.000 0.768 223 A CB 0.962 19.957 19.000 -0.007 0.000 1.213 223 A HN 0.766 nan 8.150 nan 0.000 0.456 224 D N 1.656 122.044 120.400 -0.020 0.000 2.370 224 D HA 0.077 4.717 4.640 -0.000 0.000 0.230 224 D C 0.200 176.493 176.300 -0.011 0.000 1.143 224 D CA 0.014 54.001 54.000 -0.021 0.000 0.834 224 D CB -0.087 40.700 40.800 -0.022 0.000 0.944 224 D HN 0.630 nan 8.370 nan 0.000 0.504 225 K N -1.028 119.369 120.400 -0.006 0.000 2.378 225 K HA 0.439 4.759 4.320 -0.000 0.000 0.244 225 K C -0.656 175.949 176.600 0.008 0.000 1.039 225 K CA -1.176 55.113 56.287 0.002 0.000 0.863 225 K CB 1.991 34.493 32.500 0.003 0.000 1.326 225 K HN -0.167 nan 8.250 nan 0.000 0.460 226 K N 1.746 122.155 120.400 0.015 0.000 2.227 226 K HA 0.289 4.609 4.320 -0.000 0.000 0.280 226 K C -1.027 175.587 176.600 0.024 0.000 1.041 226 K CA -0.574 55.727 56.287 0.022 0.000 0.905 226 K CB 0.604 33.120 32.500 0.026 0.000 1.068 226 K HN 0.583 nan 8.250 nan 0.000 0.470 227 I N 4.381 124.969 120.570 0.030 0.000 2.312 227 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 227 I C 0.757 176.896 176.117 0.037 0.000 1.008 227 I CA -0.201 61.118 61.300 0.031 0.000 1.226 227 I CB 1.658 39.679 38.000 0.035 0.000 1.371 227 I HN 0.768 nan 8.210 nan 0.000 0.468 228 S N 2.941 118.659 115.700 0.031 0.000 2.619 228 S HA 0.110 4.580 4.470 -0.000 0.000 0.238 228 S C 0.474 175.090 174.600 0.027 0.000 1.068 228 S CA -0.378 57.840 58.200 0.031 0.000 0.926 228 S CB 0.084 63.300 63.200 0.027 0.000 0.864 228 S HN 0.683 nan 8.310 nan 0.000 0.493 229 N N 0.870 119.584 118.700 0.023 0.000 2.417 229 N HA 0.337 5.077 4.740 -0.000 0.000 0.274 229 N C 0.298 175.820 175.510 0.020 0.000 0.987 229 N CA -0.456 52.606 53.050 0.019 0.000 0.912 229 N CB 0.900 39.396 38.487 0.014 0.000 1.177 229 N HN -0.037 nan 8.380 nan 0.000 0.490 230 I N 3.402 123.985 120.570 0.022 0.000 2.493 230 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 230 I C 2.070 178.197 176.117 0.016 0.000 1.160 230 I CA 0.911 62.225 61.300 0.023 0.000 1.445 230 I CB -0.466 37.549 38.000 0.026 0.000 1.086 230 I HN 0.655 nan 8.210 nan 0.000 0.433 231 R N 1.484 121.992 120.500 0.013 0.000 2.133 231 R HA -0.245 4.094 4.340 -0.000 0.000 0.245 231 R C 2.022 178.326 176.300 0.006 0.000 1.137 231 R CA 2.047 58.153 56.100 0.009 0.000 0.947 231 R CB -0.917 29.387 30.300 0.007 0.000 0.865 231 R HN 0.617 nan 8.270 nan 0.000 0.437 232 E N -0.515 119.689 120.200 0.006 0.000 2.463 232 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 232 E C 1.207 177.808 176.600 0.002 0.000 1.045 232 E CA 0.925 57.327 56.400 0.003 0.000 0.872 232 E CB -0.069 29.633 29.700 0.003 0.000 0.797 232 E HN 0.257 nan 8.360 nan 0.000 0.538 233 M N 0.403 120.006 119.600 0.006 0.000 2.534 233 M HA 0.134 4.614 4.480 -0.000 0.000 0.263 233 M C 2.129 178.432 176.300 0.004 0.000 1.152 233 M CA 0.303 55.606 55.300 0.006 0.000 1.145 233 M CB -0.269 32.340 32.600 0.015 0.000 1.333 233 M HN 0.198 nan 8.290 nan 0.000 0.477 234 L N 0.385 121.611 121.223 0.006 0.000 2.030 234 L HA -0.263 4.077 4.340 -0.000 0.000 0.222 234 L C -0.431 176.439 176.870 -0.000 0.000 1.082 234 L CA 1.991 56.834 54.840 0.005 0.000 0.785 234 L CB -2.518 39.544 42.059 0.005 0.000 0.895 234 L HN 0.167 nan 8.230 nan 0.000 0.439 235 P HA -0.157 nan 4.420 nan 0.000 0.213 235 P C 1.975 179.263 177.300 -0.021 0.000 1.170 235 P CA 1.338 64.431 63.100 -0.013 0.000 0.902 235 P CB 0.012 31.702 31.700 -0.016 0.000 0.789 236 V N -0.816 119.082 119.914 -0.027 0.000 2.343 236 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 236 V C 2.471 178.550 176.094 -0.026 0.000 1.051 236 V CA 1.598 63.871 62.300 -0.044 0.000 1.036 236 V CB -1.271 30.523 31.823 -0.049 0.000 0.654 236 V HN 0.074 nan 8.190 nan 0.000 0.451 237 L N -0.070 121.150 121.223 -0.005 0.000 2.017 237 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 237 L C 2.655 179.536 176.870 0.018 0.000 1.073 237 L CA 2.240 57.088 54.840 0.013 0.000 0.745 237 L CB -0.554 41.517 42.059 0.019 0.000 0.894 237 L HN 0.455 nan 8.230 nan 0.000 0.432 238 E N 0.360 120.566 120.200 0.010 0.000 2.051 238 E HA -0.261 4.088 4.350 -0.000 0.000 0.192 238 E C 2.188 178.797 176.600 0.015 0.000 0.991 238 E CA 1.334 57.742 56.400 0.013 0.000 0.799 238 E CB -0.066 29.638 29.700 0.006 0.000 0.748 238 E HN 0.428 nan 8.360 nan 0.000 0.449 239 A N 0.525 123.345 122.820 0.001 0.000 1.940 239 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 239 A C 2.401 180.002 177.584 0.029 0.000 1.176 239 A CA 1.656 53.691 52.037 -0.003 0.000 0.631 239 A CB -0.615 18.359 19.000 -0.043 0.000 0.814 239 A HN 0.254 nan 8.150 nan 0.000 0.446 240 V N -0.463 119.474 119.914 0.039 0.000 2.379 240 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 240 V C 3.010 179.179 176.094 0.126 0.000 1.044 240 V CA 1.639 64.020 62.300 0.136 0.000 1.036 240 V CB -1.155 30.756 31.823 0.146 0.000 0.664 240 V HN 0.608 nan 8.190 nan 0.000 0.453 241 A N 0.636 123.501 122.820 0.074 0.000 1.877 241 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 241 A C 2.485 180.101 177.584 0.052 0.000 1.186 241 A CA 2.670 54.741 52.037 0.057 0.000 0.620 241 A CB -0.794 18.229 19.000 0.039 0.000 0.822 241 A HN 0.509 nan 8.150 nan 0.000 0.443 242 K N -0.549 119.880 120.400 0.048 0.000 2.152 242 K HA 0.174 4.494 4.320 -0.000 0.000 0.206 242 K C 2.203 178.835 176.600 0.054 0.000 1.048 242 K CA 1.923 58.234 56.287 0.041 0.000 0.933 242 K CB -1.320 31.199 32.500 0.032 0.000 0.721 242 K HN 0.994 nan 8.250 nan 0.000 0.447 243 A N -0.640 122.231 122.820 0.085 0.000 2.168 243 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 243 A C 2.141 179.768 177.584 0.072 0.000 1.152 243 A CA 1.238 53.341 52.037 0.110 0.000 0.716 243 A CB -0.681 18.457 19.000 0.230 0.000 0.794 243 A HN 1.676 nan 8.150 nan 0.000 0.465 244 G N -0.853 107.981 108.800 0.056 0.000 2.160 244 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 244 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 244 G C 0.007 174.905 174.900 -0.004 0.000 1.022 244 G CA 0.699 45.812 45.100 0.023 0.000 0.741 244 G HN 0.630 nan 8.290 nan 0.000 0.508 245 K N 0.054 120.458 120.400 0.007 0.000 2.328 245 K HA 0.601 4.921 4.320 -0.000 0.000 0.246 245 K C -2.626 173.974 176.600 -0.000 0.000 0.955 245 K CA -2.230 54.019 56.287 -0.064 0.000 0.817 245 K CB 2.293 34.634 32.500 -0.264 0.000 1.208 245 K HN -0.014 nan 8.250 nan 0.000 0.432 246 P HA 0.199 nan 4.420 nan 0.000 0.274 246 P C -1.417 175.903 177.300 0.033 0.000 1.246 246 P CA -0.641 62.458 63.100 -0.001 0.000 0.795 246 P CB 0.521 32.206 31.700 -0.024 0.000 1.006 247 L N 1.536 122.776 121.223 0.029 0.000 2.410 247 L HA 0.589 4.929 4.340 -0.000 0.000 0.270 247 L C -1.672 175.187 176.870 -0.017 0.000 0.983 247 L CA -0.850 54.020 54.840 0.050 0.000 0.822 247 L CB 1.704 43.803 42.059 0.066 0.000 1.285 247 L HN 0.128 nan 8.230 nan 0.000 0.409 248 L N 6.001 127.223 121.223 -0.001 0.000 2.307 248 L HA 0.672 5.012 4.340 -0.000 0.000 0.284 248 L C -1.194 175.665 176.870 -0.019 0.000 1.023 248 L CA -0.021 54.795 54.840 -0.040 0.000 0.810 248 L CB 1.285 43.339 42.059 -0.009 0.000 1.231 248 L HN 0.574 nan 8.230 nan 0.000 0.423 249 I N 6.371 126.911 120.570 -0.051 0.000 2.378 249 I HA 0.413 4.582 4.170 -0.000 0.000 0.291 249 I C -0.648 175.475 176.117 0.009 0.000 0.992 249 I CA -0.374 60.916 61.300 -0.017 0.000 1.154 249 I CB 1.536 39.521 38.000 -0.024 0.000 1.315 249 I HN 0.517 nan 8.210 nan 0.000 0.448 250 I N 6.160 126.745 120.570 0.025 0.000 2.410 250 I HA 0.701 4.871 4.170 -0.000 0.000 0.286 250 I C -0.001 176.121 176.117 0.008 0.000 1.009 250 I CA -0.138 61.184 61.300 0.038 0.000 1.111 250 I CB 1.584 39.611 38.000 0.045 0.000 1.262 250 I HN 0.677 nan 8.210 nan 0.000 0.443 251 A N 4.410 127.236 122.820 0.011 0.000 2.533 251 A HA 0.525 4.845 4.320 -0.000 0.000 0.293 251 A C 0.485 178.065 177.584 -0.007 0.000 1.228 251 A CA -0.448 51.589 52.037 -0.001 0.000 0.689 251 A CB 1.282 20.291 19.000 0.014 0.000 1.303 251 A HN 0.625 nan 8.150 nan 0.000 0.444 252 E N -0.357 119.839 120.200 -0.006 0.000 2.077 252 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 252 E C -0.061 176.546 176.600 0.011 0.000 0.989 252 E CA 1.873 58.269 56.400 -0.008 0.000 0.800 252 E CB 0.197 29.899 29.700 0.003 0.000 0.746 252 E HN 0.580 nan 8.360 nan 0.000 0.452 253 D N -2.331 118.085 120.400 0.028 0.000 2.742 253 D HA 0.176 4.816 4.640 -0.000 0.000 0.262 253 D C -1.841 174.493 176.300 0.057 0.000 1.240 253 D CA -0.489 53.539 54.000 0.047 0.000 0.752 253 D CB 1.545 42.374 40.800 0.048 0.000 1.290 253 D HN -0.163 nan 8.370 nan 0.000 0.420 254 V N 2.355 122.316 119.914 0.078 0.000 2.509 254 V HA 0.435 4.555 4.120 -0.000 0.000 0.289 254 V C -0.038 176.111 176.094 0.092 0.000 1.026 254 V CA -0.595 61.758 62.300 0.089 0.000 0.872 254 V CB 1.416 33.314 31.823 0.125 0.000 1.017 254 V HN 0.580 nan 8.190 nan 0.000 0.436 255 E N 3.286 123.528 120.200 0.070 0.000 2.447 255 E HA 0.854 5.204 4.350 -0.000 0.000 0.258 255 E C 0.663 177.292 176.600 0.049 0.000 0.916 255 E CA -0.350 56.087 56.400 0.060 0.000 0.846 255 E CB 1.588 31.318 29.700 0.050 0.000 1.517 255 E HN 0.925 nan 8.360 nan 0.000 0.418 256 G N 1.261 110.085 108.800 0.039 0.000 2.627 256 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.312 256 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.312 256 G C 0.895 175.811 174.900 0.026 0.000 1.299 256 G CA 1.281 46.398 45.100 0.029 0.000 0.989 256 G HN 0.939 nan 8.290 nan 0.000 0.547 257 E N 0.413 120.625 120.200 0.022 0.000 2.085 257 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 257 E C 2.764 179.380 176.600 0.027 0.000 0.994 257 E CA 2.287 58.697 56.400 0.018 0.000 0.801 257 E CB -0.520 29.188 29.700 0.014 0.000 0.743 257 E HN 1.198 nan 8.360 nan 0.000 0.453 258 A N 1.780 124.622 122.820 0.036 0.000 1.869 258 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 258 A C 2.310 179.937 177.584 0.071 0.000 1.203 258 A CA 1.841 53.908 52.037 0.050 0.000 0.638 258 A CB -0.995 18.036 19.000 0.052 0.000 0.831 258 A HN 0.346 nan 8.150 nan 0.000 0.450 259 L N -0.365 120.905 121.223 0.078 0.000 2.012 259 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 259 L C 2.752 179.654 176.870 0.053 0.000 1.073 259 L CA 2.441 57.342 54.840 0.101 0.000 0.748 259 L CB -0.867 41.242 42.059 0.084 0.000 0.891 259 L HN 0.395 nan 8.230 nan 0.000 0.431 260 A N -1.265 121.567 122.820 0.019 0.000 1.908 260 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 260 A C 2.371 179.948 177.584 -0.012 0.000 1.181 260 A CA 2.568 54.596 52.037 -0.017 0.000 0.627 260 A CB -1.394 17.595 19.000 -0.018 0.000 0.818 260 A HN 0.645 nan 8.150 nan 0.000 0.445 261 T N -1.660 112.904 114.554 0.016 0.000 2.821 261 T HA -0.018 4.331 4.350 -0.000 0.000 0.267 261 T C 1.828 176.556 174.700 0.047 0.000 1.046 261 T CA 1.292 63.404 62.100 0.020 0.000 1.139 261 T CB -0.559 68.324 68.868 0.024 0.000 0.871 261 T HN 0.303 nan 8.240 nan 0.000 0.454 262 L N 0.629 121.908 121.223 0.093 0.000 2.046 262 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 262 L C 2.957 179.942 176.870 0.192 0.000 1.077 262 L CA 0.903 55.846 54.840 0.171 0.000 0.747 262 L CB -0.660 41.570 42.059 0.285 0.000 0.896 262 L HN 0.185 nan 8.230 nan 0.000 0.432 263 V N -0.807 119.158 119.914 0.085 0.000 2.307 263 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 263 V C 2.380 178.445 176.094 -0.049 0.000 1.045 263 V CA 1.337 63.611 62.300 -0.043 0.000 1.024 263 V CB -0.034 31.657 31.823 -0.221 0.000 0.651 263 V HN 0.179 nan 8.190 nan 0.000 0.449 264 V N 0.571 120.449 119.914 -0.060 0.000 2.427 264 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 264 V C 2.110 178.190 176.094 -0.023 0.000 1.051 264 V CA 1.850 64.110 62.300 -0.068 0.000 1.048 264 V CB -0.718 31.066 31.823 -0.065 0.000 0.666 264 V HN 0.594 nan 8.190 nan 0.000 0.456 265 N N -0.460 118.247 118.700 0.010 0.000 2.457 265 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 265 N C 1.766 177.299 175.510 0.038 0.000 1.050 265 N CA 1.251 54.315 53.050 0.022 0.000 0.906 265 N CB 0.189 38.694 38.487 0.030 0.000 0.968 265 N HN 0.423 nan 8.380 nan 0.000 0.445 266 T N 1.413 116.004 114.554 0.062 0.000 2.937 266 T HA 0.022 4.372 4.350 -0.000 0.000 0.260 266 T C 1.896 176.625 174.700 0.048 0.000 1.051 266 T CA 0.360 62.508 62.100 0.080 0.000 1.141 266 T CB 0.064 69.027 68.868 0.158 0.000 0.879 266 T HN 0.116 nan 8.240 nan 0.000 0.459 267 M N 1.422 121.035 119.600 0.021 0.000 2.175 267 M HA 0.033 4.513 4.480 -0.000 0.000 0.264 267 M C 1.770 178.068 176.300 -0.004 0.000 1.063 267 M CA 1.591 56.889 55.300 -0.003 0.000 1.119 267 M CB -0.625 31.944 32.600 -0.051 0.000 1.377 267 M HN 0.066 nan 8.290 nan 0.000 0.415 268 R N -0.211 120.286 120.500 -0.004 0.000 2.323 268 R HA 0.098 4.438 4.340 -0.000 0.000 0.198 268 R C 1.086 177.390 176.300 0.006 0.000 0.988 268 R CA 0.584 56.682 56.100 -0.003 0.000 1.041 268 R CB -0.332 29.964 30.300 -0.006 0.000 0.926 268 R HN 0.713 nan 8.270 nan 0.000 0.476 269 G N 0.863 109.671 108.800 0.014 0.000 2.160 269 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 269 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 269 G C 0.675 175.586 174.900 0.018 0.000 1.008 269 G CA 0.140 45.251 45.100 0.017 0.000 0.724 269 G HN 0.212 nan 8.290 nan 0.000 0.514 270 I N -0.365 120.217 120.570 0.020 0.000 2.480 270 I HA 0.149 4.319 4.170 -0.000 0.000 0.251 270 I C 1.689 177.822 176.117 0.027 0.000 1.124 270 I CA 1.944 63.257 61.300 0.020 0.000 1.444 270 I CB -0.885 37.126 38.000 0.018 0.000 1.098 270 I HN 0.487 nan 8.210 nan 0.000 0.428 271 V N -1.433 118.502 119.914 0.035 0.000 3.156 271 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 271 V C -0.559 175.562 176.094 0.045 0.000 1.234 271 V CA -1.043 61.282 62.300 0.041 0.000 1.065 271 V CB 2.658 34.510 31.823 0.047 0.000 1.088 271 V HN 0.147 nan 8.190 nan 0.000 0.451 272 K N 1.070 121.496 120.400 0.043 0.000 2.690 272 K HA 0.706 5.026 4.320 -0.000 0.000 0.243 272 K C -1.359 175.253 176.600 0.020 0.000 0.982 272 K CA -0.331 55.980 56.287 0.040 0.000 0.955 272 K CB 1.804 34.319 32.500 0.025 0.000 1.185 272 K HN 1.386 nan 8.250 nan 0.000 0.467 273 V N -0.029 119.894 119.914 0.015 0.000 3.160 273 V HA 1.011 5.131 4.120 -0.000 0.000 0.310 273 V C -1.640 174.248 176.094 -0.343 0.000 1.181 273 V CA -0.619 61.625 62.300 -0.093 0.000 1.047 273 V CB 1.931 33.720 31.823 -0.058 0.000 1.068 273 V HN 0.741 nan 8.190 nan 0.000 0.441 274 A N 1.503 123.984 122.820 -0.566 0.000 2.515 274 A HA 1.060 5.380 4.320 -0.000 0.000 0.298 274 A C -0.435 176.675 177.584 -0.790 0.000 1.059 274 A CA -0.280 51.104 52.037 -1.088 0.000 0.698 274 A CB 1.691 20.415 19.000 -0.460 0.000 1.289 274 A HN 2.577 nan 8.150 nan 0.000 0.404 275 A N 0.738 123.053 122.820 -0.840 0.000 2.393 275 A HA 0.847 5.167 4.320 -0.000 0.000 0.306 275 A C -0.424 177.183 177.584 0.038 0.000 1.050 275 A CA -0.046 51.874 52.037 -0.196 0.000 0.724 275 A CB 1.283 20.282 19.000 -0.001 0.000 1.248 275 A HN 2.355 nan 8.150 nan 0.000 0.424 276 V N -0.653 119.298 119.914 0.062 0.000 3.130 276 V HA 0.682 4.802 4.120 -0.000 0.000 0.310 276 V C -0.567 175.592 176.094 0.108 0.000 1.158 276 V CA -1.210 61.156 62.300 0.110 0.000 1.029 276 V CB 1.648 33.538 31.823 0.111 0.000 1.057 276 V HN 0.862 nan 8.190 nan 0.000 0.436 277 K N 1.578 122.039 120.400 0.101 0.000 2.126 277 K HA 0.742 5.062 4.320 -0.000 0.000 0.257 277 K C 0.243 176.869 176.600 0.043 0.000 1.007 277 K CA 0.072 56.390 56.287 0.051 0.000 0.928 277 K CB 1.496 34.005 32.500 0.015 0.000 1.013 277 K HN 1.118 nan 8.250 nan 0.000 0.473 278 A N 3.295 126.083 122.820 -0.053 0.000 2.425 278 A HA 0.229 4.549 4.320 -0.000 0.000 0.249 278 A C -2.010 175.433 177.584 -0.234 0.000 1.084 278 A CA -1.104 50.837 52.037 -0.160 0.000 0.781 278 A CB -0.387 18.516 19.000 -0.161 0.000 1.019 278 A HN 0.460 nan 8.150 nan 0.000 0.490 279 P HA 0.359 nan 4.420 nan 0.000 0.272 279 P C 0.739 177.850 177.300 -0.315 0.000 1.240 279 P CA 1.294 64.210 63.100 -0.306 0.000 0.791 279 P CB 0.445 31.861 31.700 -0.475 0.000 0.978 280 G N 0.369 108.990 108.800 -0.298 0.000 2.692 280 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 280 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 280 G C -1.055 173.484 174.900 -0.600 0.000 1.340 280 G CA -0.334 44.599 45.100 -0.279 0.000 0.896 280 G HN 0.463 nan 8.290 nan 0.000 0.570 281 F N -0.488 119.452 119.950 -0.017 0.000 2.650 281 F HA 0.649 5.175 4.527 -0.000 0.000 0.320 281 F C 1.288 177.079 175.800 -0.015 0.000 1.091 281 F CA 0.719 58.711 58.000 -0.012 0.000 0.962 281 F CB 1.184 40.181 39.000 -0.005 0.000 1.363 281 F HN 1.814 nan 8.300 nan 0.000 0.482 282 G N 1.310 110.224 108.800 0.191 0.000 2.652 282 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.318 282 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.318 282 G C 0.666 175.593 174.900 0.046 0.000 1.295 282 G CA 0.928 46.087 45.100 0.098 0.000 0.999 282 G HN 0.644 nan 8.290 nan 0.000 0.548 283 D N 0.054 120.475 120.400 0.035 0.000 2.178 283 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 283 D C 2.393 178.695 176.300 0.003 0.000 0.980 283 D CA 1.259 55.267 54.000 0.014 0.000 0.842 283 D CB -0.228 40.580 40.800 0.012 0.000 0.948 283 D HN 0.488 nan 8.370 nan 0.000 0.472 284 R N 0.789 121.298 120.500 0.014 0.000 2.096 284 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 284 R C 2.248 178.524 176.300 -0.041 0.000 1.127 284 R CA 1.101 57.199 56.100 -0.003 0.000 0.968 284 R CB 0.024 30.338 30.300 0.022 0.000 0.861 284 R HN 0.038 nan 8.270 nan 0.000 0.440 285 R N 0.786 121.256 120.500 -0.049 0.000 2.083 285 R HA -0.153 4.186 4.340 -0.000 0.000 0.237 285 R C 1.812 178.054 176.300 -0.095 0.000 1.137 285 R CA 1.995 58.031 56.100 -0.106 0.000 0.951 285 R CB -0.064 30.167 30.300 -0.116 0.000 0.851 285 R HN 0.198 nan 8.270 nan 0.000 0.434 286 K N 0.002 120.367 120.400 -0.059 0.000 2.026 286 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 286 K C 2.185 178.752 176.600 -0.056 0.000 1.048 286 K CA 1.441 57.697 56.287 -0.052 0.000 0.929 286 K CB -0.211 32.270 32.500 -0.030 0.000 0.713 286 K HN 0.264 nan 8.250 nan 0.000 0.439 287 A N 1.476 124.267 122.820 -0.048 0.000 1.902 287 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 287 A C 2.166 179.711 177.584 -0.065 0.000 1.181 287 A CA 1.585 53.595 52.037 -0.045 0.000 0.623 287 A CB -0.462 18.519 19.000 -0.032 0.000 0.818 287 A HN 0.193 nan 8.150 nan 0.000 0.443 288 M N -1.490 118.055 119.600 -0.092 0.000 2.175 288 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 288 M C 2.148 178.351 176.300 -0.161 0.000 1.063 288 M CA 1.061 56.281 55.300 -0.133 0.000 1.119 288 M CB -0.315 32.174 32.600 -0.185 0.000 1.377 288 M HN 0.436 nan 8.290 nan 0.000 0.415 289 L N 0.634 121.765 121.223 -0.153 0.000 2.046 289 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 289 L C 2.475 179.291 176.870 -0.091 0.000 1.077 289 L CA 1.953 56.709 54.840 -0.141 0.000 0.747 289 L CB -0.774 41.216 42.059 -0.114 0.000 0.896 289 L HN 0.255 nan 8.230 nan 0.000 0.432 290 Q N -0.428 119.330 119.800 -0.069 0.000 2.170 290 Q HA -0.199 4.140 4.340 -0.000 0.000 0.203 290 Q C 1.777 177.752 176.000 -0.041 0.000 0.976 290 Q CA 1.917 57.693 55.803 -0.046 0.000 0.858 290 Q CB -0.329 28.387 28.738 -0.037 0.000 0.907 290 Q HN 0.555 nan 8.270 nan 0.000 0.433 291 D N -0.220 120.150 120.400 -0.051 0.000 2.097 291 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 291 D C 1.930 178.211 176.300 -0.030 0.000 0.989 291 D CA 1.445 55.422 54.000 -0.038 0.000 0.827 291 D CB -0.181 40.592 40.800 -0.045 0.000 0.966 291 D HN 0.372 nan 8.370 nan 0.000 0.456 292 I N 1.551 122.092 120.570 -0.048 0.000 2.208 292 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 292 I C 2.609 178.723 176.117 -0.006 0.000 1.097 292 I CA 1.048 62.334 61.300 -0.023 0.000 1.363 292 I CB -0.295 37.676 38.000 -0.049 0.000 1.051 292 I HN -0.083 nan 8.210 nan 0.000 0.413 293 A N 0.606 123.415 122.820 -0.017 0.000 1.873 293 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 293 A C 2.404 179.989 177.584 0.001 0.000 1.193 293 A CA 2.778 54.811 52.037 -0.006 0.000 0.629 293 A CB -1.287 17.704 19.000 -0.016 0.000 0.826 293 A HN 0.400 nan 8.150 nan 0.000 0.447 294 T N 0.013 114.565 114.554 -0.004 0.000 2.788 294 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 294 T C 1.799 176.503 174.700 0.007 0.000 1.044 294 T CA 1.538 63.639 62.100 0.000 0.000 1.139 294 T CB -0.377 68.489 68.868 -0.004 0.000 0.867 294 T HN 0.384 nan 8.240 nan 0.000 0.454 295 L N 1.919 123.148 121.223 0.009 0.000 2.201 295 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 295 L C 2.138 179.021 176.870 0.022 0.000 1.105 295 L CA 1.877 56.727 54.840 0.016 0.000 0.775 295 L CB -0.729 41.342 42.059 0.021 0.000 0.913 295 L HN 0.370 nan 8.230 nan 0.000 0.440 296 T N -4.771 109.798 114.554 0.026 0.000 3.044 296 T HA 0.414 4.764 4.350 -0.000 0.000 0.260 296 T C 1.299 176.022 174.700 0.038 0.000 1.019 296 T CA 0.131 62.252 62.100 0.035 0.000 0.921 296 T CB 0.016 68.911 68.868 0.046 0.000 1.053 296 T HN 0.562 nan 8.240 nan 0.000 0.533 297 G N 0.647 109.463 108.800 0.027 0.000 2.160 297 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.251 297 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.251 297 G C 0.456 175.372 174.900 0.027 0.000 1.008 297 G CA -0.093 45.023 45.100 0.027 0.000 0.724 297 G HN 1.045 nan 8.290 nan 0.000 0.514 298 G N -1.647 107.168 108.800 0.024 0.000 2.535 298 G HA2 0.689 4.649 3.960 -0.000 0.000 0.303 298 G HA3 0.689 4.649 3.960 -0.000 0.000 0.303 298 G C -0.370 174.530 174.900 -0.000 0.000 1.237 298 G CA 0.324 45.433 45.100 0.015 0.000 0.986 298 G HN 0.648 nan 8.290 nan 0.000 0.494 299 T N 0.020 114.567 114.554 -0.010 0.000 2.879 299 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 299 T C -0.138 174.550 174.700 -0.020 0.000 0.993 299 T CA -0.288 61.802 62.100 -0.016 0.000 0.975 299 T CB 1.668 70.525 68.868 -0.019 0.000 0.981 299 T HN 0.350 nan 8.240 nan 0.000 0.439 300 V N 4.505 124.407 119.914 -0.021 0.000 2.485 300 V HA 0.103 4.223 4.120 -0.000 0.000 0.287 300 V C 0.378 176.459 176.094 -0.022 0.000 1.022 300 V CA -0.245 62.041 62.300 -0.024 0.000 1.067 300 V CB -0.246 31.561 31.823 -0.027 0.000 0.967 300 V HN 0.719 nan 8.190 nan 0.000 0.479 301 I N 4.999 125.556 120.570 -0.022 0.000 2.278 301 I HA 0.070 4.239 4.170 -0.000 0.000 0.300 301 I C 0.929 177.036 176.117 -0.017 0.000 1.174 301 I CA 0.980 62.268 61.300 -0.021 0.000 1.347 301 I CB 0.446 38.434 38.000 -0.021 0.000 1.473 301 I HN 0.604 nan 8.210 nan 0.000 0.595 302 S N 4.166 119.856 115.700 -0.017 0.000 2.448 302 S HA 0.120 4.590 4.470 -0.000 0.000 0.279 302 S C 1.268 175.862 174.600 -0.011 0.000 1.195 302 S CA -0.438 57.754 58.200 -0.014 0.000 1.051 302 S CB 0.440 63.632 63.200 -0.014 0.000 0.948 302 S HN 0.709 nan 8.310 nan 0.000 0.493 303 E N 3.612 123.807 120.200 -0.009 0.000 2.285 303 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 303 E C 2.078 178.675 176.600 -0.005 0.000 0.997 303 E CA 1.050 57.447 56.400 -0.006 0.000 0.845 303 E CB -0.112 29.586 29.700 -0.003 0.000 0.782 303 E HN 0.914 nan 8.360 nan 0.000 0.491 304 E N 1.303 121.499 120.200 -0.005 0.000 2.038 304 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 304 E C 1.838 178.435 176.600 -0.005 0.000 1.000 304 E CA 1.672 58.070 56.400 -0.004 0.000 0.803 304 E CB -1.098 28.599 29.700 -0.005 0.000 0.750 304 E HN 0.597 nan 8.360 nan 0.000 0.448 305 I N -3.128 117.438 120.570 -0.006 0.000 3.686 305 I HA 0.506 4.676 4.170 -0.000 0.000 0.308 305 I C 1.425 177.538 176.117 -0.006 0.000 1.254 305 I CA 0.532 61.828 61.300 -0.006 0.000 1.175 305 I CB -0.405 37.590 38.000 -0.008 0.000 1.009 305 I HN 0.329 nan 8.210 nan 0.000 0.459 306 G N 2.181 110.978 108.800 -0.006 0.000 2.289 306 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.280 306 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.280 306 G C -0.138 174.757 174.900 -0.007 0.000 1.089 306 G CA 0.049 45.146 45.100 -0.006 0.000 0.939 306 G HN 0.486 nan 8.290 nan 0.000 0.499 307 M N 0.038 119.633 119.600 -0.009 0.000 2.318 307 M HA 0.389 4.869 4.480 -0.000 0.000 0.347 307 M C 0.339 176.633 176.300 -0.010 0.000 1.175 307 M CA -0.298 54.995 55.300 -0.011 0.000 1.075 307 M CB 1.466 34.058 32.600 -0.013 0.000 1.614 307 M HN 0.198 nan 8.290 nan 0.000 0.456 308 E N 1.858 122.051 120.200 -0.012 0.000 2.156 308 E HA 0.127 4.476 4.350 -0.000 0.000 0.279 308 E C 0.237 176.829 176.600 -0.014 0.000 0.965 308 E CA -0.451 55.943 56.400 -0.011 0.000 0.789 308 E CB 2.025 31.719 29.700 -0.010 0.000 1.098 308 E HN 0.511 nan 8.360 nan 0.000 0.397 309 L N 4.042 125.258 121.223 -0.012 0.000 2.131 309 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 309 L C 1.662 178.522 176.870 -0.017 0.000 1.092 309 L CA 1.878 56.710 54.840 -0.015 0.000 0.759 309 L CB -0.271 41.783 42.059 -0.009 0.000 0.903 309 L HN 0.594 nan 8.230 nan 0.000 0.435 310 E N -0.376 119.816 120.200 -0.013 0.000 2.153 310 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 310 E C 1.851 178.440 176.600 -0.018 0.000 0.988 310 E CA 1.379 57.772 56.400 -0.013 0.000 0.811 310 E CB -0.204 29.490 29.700 -0.009 0.000 0.746 310 E HN 0.568 nan 8.360 nan 0.000 0.466 311 K N 0.884 121.272 120.400 -0.019 0.000 2.417 311 K HA 0.423 4.743 4.320 -0.000 0.000 0.196 311 K C 0.582 177.164 176.600 -0.031 0.000 1.023 311 K CA 0.564 56.838 56.287 -0.022 0.000 1.122 311 K CB -0.035 32.454 32.500 -0.018 0.000 0.850 311 K HN 0.194 nan 8.250 nan 0.000 0.521 312 A N 1.522 124.321 122.820 -0.036 0.000 2.462 312 A HA 0.508 4.828 4.320 -0.000 0.000 0.243 312 A C 0.792 178.336 177.584 -0.066 0.000 1.076 312 A CA 0.549 52.557 52.037 -0.049 0.000 0.773 312 A CB -0.091 18.879 19.000 -0.050 0.000 1.010 312 A HN 0.714 nan 8.150 nan 0.000 0.493 313 T N -0.360 114.145 114.554 -0.083 0.000 2.926 313 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 313 T C 0.984 175.581 174.700 -0.171 0.000 1.054 313 T CA -0.735 61.302 62.100 -0.105 0.000 1.015 313 T CB 0.676 69.497 68.868 -0.077 0.000 1.167 313 T HN 0.335 nan 8.240 nan 0.000 0.526 314 L N 0.376 121.466 121.223 -0.221 0.000 2.127 314 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 314 L C 3.444 180.141 176.870 -0.288 0.000 1.089 314 L CA 2.044 56.646 54.840 -0.397 0.000 0.757 314 L CB -1.102 40.735 42.059 -0.369 0.000 0.899 314 L HN 1.036 nan 8.230 nan 0.000 0.434 315 E N -0.172 119.941 120.200 -0.145 0.000 2.268 315 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 315 E C 1.654 178.212 176.600 -0.070 0.000 0.995 315 E CA 1.525 57.879 56.400 -0.076 0.000 0.836 315 E CB -0.459 29.214 29.700 -0.045 0.000 0.763 315 E HN 0.500 nan 8.360 nan 0.000 0.491 316 D N -0.591 119.753 120.400 -0.094 0.000 2.347 316 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 316 D C 0.632 176.889 176.300 -0.073 0.000 0.985 316 D CA 0.060 54.018 54.000 -0.070 0.000 0.879 316 D CB 0.094 40.853 40.800 -0.067 0.000 0.919 316 D HN 0.394 nan 8.370 nan 0.000 0.526 317 L N 0.420 121.567 121.223 -0.127 0.000 2.418 317 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 317 L C 1.297 178.184 176.870 0.029 0.000 1.143 317 L CA -0.659 54.123 54.840 -0.096 0.000 0.809 317 L CB 1.154 43.035 42.059 -0.297 0.000 1.124 317 L HN -0.137 nan 8.230 nan 0.000 0.456 318 G N 0.951 109.805 108.800 0.090 0.000 2.511 318 G HA2 0.618 4.578 3.960 -0.000 0.000 0.316 318 G HA3 0.618 4.578 3.960 -0.000 0.000 0.316 318 G C -1.011 174.010 174.900 0.202 0.000 1.210 318 G CA -0.357 44.812 45.100 0.116 0.000 0.969 318 G HN 0.613 nan 8.290 nan 0.000 0.492 319 Q N -1.656 118.223 119.800 0.132 0.000 2.462 319 Q HA 0.644 4.983 4.340 -0.000 0.000 0.285 319 Q C -0.965 175.055 176.000 0.033 0.000 1.035 319 Q CA -0.862 54.993 55.803 0.087 0.000 0.799 319 Q CB 2.662 31.440 28.738 0.067 0.000 1.452 319 Q HN 0.914 nan 8.270 nan 0.000 0.404 320 A N -0.160 122.658 122.820 -0.003 0.000 2.601 320 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 320 A C -0.160 177.407 177.584 -0.029 0.000 1.075 320 A CA 0.075 52.109 52.037 -0.006 0.000 0.671 320 A CB 0.645 19.650 19.000 0.009 0.000 1.277 320 A HN 0.650 nan 8.150 nan 0.000 0.417 321 K N -0.127 120.259 120.400 -0.023 0.000 2.057 321 K HA 0.273 4.593 4.320 -0.000 0.000 0.206 321 K C 1.038 177.619 176.600 -0.033 0.000 1.050 321 K CA 2.095 58.364 56.287 -0.030 0.000 0.935 321 K CB -0.082 32.405 32.500 -0.021 0.000 0.715 321 K HN 1.019 nan 8.250 nan 0.000 0.439 322 R N -2.330 118.155 120.500 -0.024 0.000 2.692 322 R HA 0.558 4.898 4.340 -0.000 0.000 0.269 322 R C -2.188 174.101 176.300 -0.019 0.000 1.030 322 R CA -0.483 55.603 56.100 -0.024 0.000 0.882 322 R CB 2.303 32.591 30.300 -0.021 0.000 1.250 322 R HN 0.030 nan 8.270 nan 0.000 0.465 323 V N 2.729 122.630 119.914 -0.022 0.000 2.686 323 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 323 V C -1.069 175.008 176.094 -0.028 0.000 1.065 323 V CA -0.726 61.559 62.300 -0.025 0.000 0.894 323 V CB 2.112 33.922 31.823 -0.022 0.000 1.004 323 V HN 0.513 nan 8.190 nan 0.000 0.424 324 V N 6.210 126.100 119.914 -0.039 0.000 2.540 324 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 324 V C -0.528 175.536 176.094 -0.049 0.000 1.035 324 V CA -0.398 61.883 62.300 -0.032 0.000 0.873 324 V CB 1.934 33.739 31.823 -0.030 0.000 0.992 324 V HN 0.711 nan 8.190 nan 0.000 0.428 325 I N 4.969 125.535 120.570 -0.007 0.000 2.533 325 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 325 I C -0.406 175.762 176.117 0.086 0.000 1.056 325 I CA -0.438 60.864 61.300 0.005 0.000 1.057 325 I CB 2.281 40.313 38.000 0.054 0.000 1.240 325 I HN 0.854 nan 8.210 nan 0.000 0.423 326 N N 4.196 122.895 118.700 -0.002 0.000 3.201 326 N HA 0.359 5.099 4.740 -0.000 0.000 0.344 326 N C 0.410 175.692 175.510 -0.379 0.000 1.465 326 N CA -0.982 52.073 53.050 0.008 0.000 0.731 326 N CB 0.568 39.043 38.487 -0.020 0.000 1.677 326 N HN 0.431 nan 8.380 nan 0.000 0.631 327 K N -1.246 118.885 120.400 -0.447 0.000 2.147 327 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 327 K C -0.198 176.133 176.600 -0.447 0.000 1.049 327 K CA 1.745 57.596 56.287 -0.728 0.000 0.936 327 K CB -0.118 32.204 32.500 -0.298 0.000 0.722 327 K HN 0.529 nan 8.250 nan 0.000 0.446 328 D N -0.518 119.724 120.400 -0.264 0.000 2.454 328 D HA 0.002 4.642 4.640 -0.000 0.000 0.219 328 D C 0.540 176.742 176.300 -0.162 0.000 1.081 328 D CA 0.537 54.432 54.000 -0.175 0.000 0.867 328 D CB 0.933 41.667 40.800 -0.109 0.000 1.054 328 D HN 0.320 nan 8.370 nan 0.000 0.500 329 T N -1.842 112.600 114.554 -0.187 0.000 2.865 329 T HA 0.619 4.969 4.350 -0.000 0.000 0.294 329 T C -0.540 173.981 174.700 -0.297 0.000 1.119 329 T CA -0.570 61.393 62.100 -0.227 0.000 1.007 329 T CB 2.541 71.303 68.868 -0.176 0.000 1.225 329 T HN -0.285 nan 8.240 nan 0.000 0.515 330 T N 1.651 115.903 114.554 -0.503 0.000 2.879 330 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 330 T C -0.920 173.478 174.700 -0.503 0.000 0.993 330 T CA -0.495 61.264 62.100 -0.568 0.000 0.975 330 T CB 1.623 69.906 68.868 -0.974 0.000 0.981 330 T HN 0.800 nan 8.240 nan 0.000 0.439 331 T N 3.858 118.260 114.554 -0.253 0.000 2.809 331 T HA 0.537 4.887 4.350 -0.000 0.000 0.284 331 T C -0.116 174.542 174.700 -0.070 0.000 0.992 331 T CA -0.460 61.556 62.100 -0.140 0.000 0.957 331 T CB 0.537 69.351 68.868 -0.089 0.000 0.942 331 T HN 0.434 nan 8.240 nan 0.000 0.439 332 I N 4.278 124.839 120.570 -0.015 0.000 2.315 332 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 332 I C -0.231 175.894 176.117 0.013 0.000 1.006 332 I CA -0.630 60.682 61.300 0.019 0.000 1.265 332 I CB 1.005 39.048 38.000 0.072 0.000 1.387 332 I HN 0.451 nan 8.210 nan 0.000 0.475 333 I N 5.655 126.226 120.570 0.003 0.000 2.354 333 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 333 I C -0.454 175.664 176.117 0.002 0.000 0.989 333 I CA -0.627 60.673 61.300 0.000 0.000 1.188 333 I CB 1.155 39.151 38.000 -0.008 0.000 1.342 333 I HN 0.574 nan 8.210 nan 0.000 0.457 334 D N 4.931 125.334 120.400 0.004 0.000 3.142 334 D HA -0.139 4.501 4.640 -0.000 0.000 0.221 334 D C 0.292 176.596 176.300 0.006 0.000 1.193 334 D CA 0.717 54.719 54.000 0.004 0.000 0.900 334 D CB -0.489 40.310 40.800 -0.002 0.000 0.886 334 D HN 0.827 nan 8.370 nan 0.000 0.399 335 G N 0.072 108.880 108.800 0.013 0.000 2.444 335 G HA2 0.422 4.382 3.960 -0.000 0.000 0.268 335 G HA3 0.422 4.382 3.960 -0.000 0.000 0.268 335 G C 0.935 175.844 174.900 0.016 0.000 1.203 335 G CA -0.617 44.494 45.100 0.018 0.000 0.835 335 G HN 0.282 nan 8.290 nan 0.000 0.543 336 V N 0.000 119.925 119.914 0.019 0.000 2.409 336 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 336 V CA 0.000 62.311 62.300 0.019 0.000 1.235 336 V CB 0.000 31.840 31.823 0.029 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556