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 1bos_1_R DATA FIRST_RESID 4301 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 4301 T HA 0.000 nan 4.350 nan 0.000 0.000 4301 T C 0.000 174.690 174.700 -0.017 0.000 0.000 4301 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 4301 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 4302 P HA 0.310 nan 4.420 nan 0.000 0.271 4302 P C -0.670 176.609 177.300 -0.036 0.000 1.218 4302 P CA -0.224 62.862 63.100 -0.022 0.000 0.780 4302 P CB 0.544 32.235 31.700 -0.016 0.000 0.901 4303 D N 0.723 121.098 120.400 -0.042 0.000 2.423 4303 D HA -0.001 4.640 4.640 0.000 0.000 0.238 4303 D C 0.940 177.202 176.300 -0.063 0.000 1.142 4303 D CA -0.077 53.888 54.000 -0.059 0.000 0.884 4303 D CB 0.557 41.323 40.800 -0.055 0.000 1.199 4303 D HN 0.403 nan 8.370 nan 0.000 0.438 4304 c N 1.624 120.171 118.600 -0.088 0.000 2.485 4304 c HA 0.370 4.940 4.570 0.000 0.000 0.445 4304 c C -0.227 173.804 174.090 -0.099 0.000 1.404 4304 c CA 0.333 56.608 56.329 -0.089 0.000 2.577 4304 c CB 0.031 42.475 42.510 -0.110 0.000 2.780 4304 c HN 0.498 nan 8.230 nan 0.000 0.574 4305 V N 0.031 119.866 119.914 -0.131 0.000 3.049 4305 V HA 0.724 4.844 4.120 0.000 0.000 0.309 4305 V C -0.853 175.162 176.094 -0.132 0.000 1.148 4305 V CA -0.146 62.080 62.300 -0.123 0.000 0.990 4305 V CB 1.161 32.900 31.823 -0.140 0.000 1.039 4305 V HN 0.307 nan 8.190 nan 0.000 0.430 4306 T N 1.396 115.887 114.554 -0.104 0.000 2.886 4306 T HA 0.946 5.297 4.350 0.000 0.000 0.292 4306 T C 0.068 174.719 174.700 -0.082 0.000 1.012 4306 T CA 0.109 62.150 62.100 -0.098 0.000 0.982 4306 T CB 1.526 70.350 68.868 -0.074 0.000 1.018 4306 T HN 1.752 nan 8.240 nan 0.000 0.451 4307 G N 1.839 110.592 108.800 -0.080 0.000 2.317 4307 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 4307 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 4307 G C -1.916 172.953 174.900 -0.051 0.000 1.287 4307 G CA -0.958 44.107 45.100 -0.059 0.000 0.850 4307 G HN 0.609 nan 8.290 nan 0.000 0.515 4308 K N -0.263 120.116 120.400 -0.035 0.000 2.118 4308 K HA 0.541 4.861 4.320 0.000 0.000 0.264 4308 K C -0.015 176.565 176.600 -0.033 0.000 1.000 4308 K CA -0.614 55.662 56.287 -0.017 0.000 0.929 4308 K CB 2.222 34.721 32.500 -0.002 0.000 1.021 4308 K HN 0.238 nan 8.250 nan 0.000 0.463 4309 V N 2.996 122.901 119.914 -0.015 0.000 2.479 4309 V HA -0.049 4.072 4.120 0.000 0.000 0.281 4309 V C 1.581 177.655 176.094 -0.033 0.000 1.031 4309 V CA 0.496 62.775 62.300 -0.035 0.000 1.038 4309 V CB 0.651 32.486 31.823 0.021 0.000 0.981 4309 V HN 0.852 nan 8.190 nan 0.000 0.478 4310 E N 3.764 123.909 120.200 -0.091 0.000 2.033 4310 E HA -0.004 4.346 4.350 0.000 0.000 0.189 4310 E C -0.202 176.436 176.600 0.064 0.000 0.979 4310 E CA 0.989 57.370 56.400 -0.032 0.000 0.802 4310 E CB 0.394 30.049 29.700 -0.075 0.000 0.763 4310 E HN 0.824 nan 8.360 nan 0.000 0.449 4311 Y N -1.893 118.408 120.300 0.000 0.000 2.638 4311 Y HA 0.497 5.048 4.550 0.002 0.000 0.335 4311 Y C -0.777 175.104 175.900 -0.032 0.000 1.155 4311 Y CA -1.221 56.875 58.100 -0.007 0.000 1.046 4311 Y CB 0.970 39.421 38.460 -0.016 0.000 1.303 4311 Y HN -0.182 nan 8.280 nan 0.000 0.460 4312 T N -0.518 114.136 114.554 0.166 0.000 2.916 4312 T HA 0.696 5.046 4.350 0.000 0.000 0.292 4312 T C -1.368 173.283 174.700 -0.082 0.000 1.055 4312 T CA -1.003 61.050 62.100 -0.079 0.000 1.009 4312 T CB 2.390 71.193 68.868 -0.109 0.000 1.118 4312 T HN 0.932 nan 8.240 nan 0.000 0.497 4313 K N 1.016 121.219 120.400 -0.328 0.000 2.513 4313 K HA 0.388 4.708 4.320 0.000 0.000 0.251 4313 K C -1.972 174.479 176.600 -0.249 0.000 0.939 4313 K CA -0.873 55.320 56.287 -0.155 0.000 0.793 4313 K CB 2.206 34.696 32.500 -0.016 0.000 1.241 4313 K HN 0.760 nan 8.250 nan 0.000 0.431 4314 Y N 3.687 123.934 120.300 -0.089 0.000 2.316 4314 Y HA 0.281 4.832 4.550 0.001 0.000 0.331 4314 Y C -0.324 175.597 175.900 0.035 0.000 1.083 4314 Y CA 0.086 58.231 58.100 0.075 0.000 1.206 4314 Y CB 0.789 39.326 38.460 0.129 0.000 1.195 4314 Y HN 0.595 nan 8.280 nan 0.000 0.497 4315 N N 3.557 122.123 118.700 -0.224 0.000 2.472 4315 N HA 0.055 4.795 4.740 0.000 0.000 0.289 4315 N C 0.233 175.727 175.510 -0.027 0.000 1.156 4315 N CA -0.404 52.594 53.050 -0.087 0.000 0.940 4315 N CB 1.317 39.735 38.487 -0.115 0.000 1.200 4315 N HN 0.781 nan 8.380 nan 0.000 0.511 4316 D N -0.345 120.069 120.400 0.024 0.000 2.309 4316 D HA -0.147 4.494 4.640 0.000 0.000 0.212 4316 D C 0.061 176.393 176.300 0.054 0.000 0.968 4316 D CA 1.052 55.087 54.000 0.059 0.000 0.882 4316 D CB 0.128 40.950 40.800 0.036 0.000 0.918 4316 D HN 0.537 nan 8.370 nan 0.000 0.503 4317 D N -1.178 119.231 120.400 0.014 0.000 2.525 4317 D HA 0.028 4.668 4.640 0.000 0.000 0.229 4317 D C -0.127 176.216 176.300 0.071 0.000 1.202 4317 D CA -0.168 53.859 54.000 0.045 0.000 0.828 4317 D CB -0.176 40.636 40.800 0.020 0.000 1.008 4317 D HN 0.001 nan 8.370 nan 0.000 0.493 4318 D N 0.122 120.516 120.400 -0.011 0.000 3.039 4318 D HA -0.171 4.469 4.640 0.000 0.000 0.222 4318 D C 0.225 176.439 176.300 -0.142 0.000 1.179 4318 D CA 1.512 55.425 54.000 -0.145 0.000 0.880 4318 D CB -1.948 38.955 40.800 0.171 0.000 1.115 4318 D HN 0.594 nan 8.370 nan 0.000 0.416 4319 T N -2.586 111.914 114.554 -0.090 0.000 2.824 4319 T HA 0.595 4.946 4.350 0.000 0.000 0.277 4319 T C -0.100 174.588 174.700 -0.021 0.000 0.975 4319 T CA -0.795 61.338 62.100 0.054 0.000 0.966 4319 T CB 1.872 70.834 68.868 0.157 0.000 1.054 4319 T HN 0.042 nan 8.240 nan 0.000 0.533 4320 F N 0.215 120.134 119.950 -0.051 0.000 2.547 4320 F HA 0.529 5.056 4.527 -0.001 0.000 0.316 4320 F C -0.303 175.566 175.800 0.115 0.000 1.121 4320 F CA -0.495 57.483 58.000 -0.036 0.000 0.911 4320 F CB 2.112 41.101 39.000 -0.018 0.000 1.179 4320 F HN 0.733 nan 8.300 nan 0.000 0.443 4321 T N 4.953 119.420 114.554 -0.144 0.000 2.902 4321 T HA 0.672 5.023 4.350 0.000 0.000 0.283 4321 T C -1.246 173.387 174.700 -0.110 0.000 1.009 4321 T CA -0.527 61.577 62.100 0.006 0.000 1.051 4321 T CB 1.781 70.671 68.868 0.038 0.000 0.999 4321 T HN 0.434 nan 8.240 nan 0.000 0.474 4322 V N 2.345 122.267 119.914 0.013 0.000 2.925 4322 V HA 0.711 4.831 4.120 0.000 0.000 0.311 4322 V C -1.163 174.789 176.094 -0.236 0.000 1.104 4322 V CA -0.918 61.329 62.300 -0.088 0.000 0.954 4322 V CB 2.355 34.227 31.823 0.080 0.000 1.022 4322 V HN 0.798 nan 8.190 nan 0.000 0.427 4323 K N 4.050 124.170 120.400 -0.466 0.000 2.450 4323 K HA 0.765 5.085 4.320 0.000 0.000 0.257 4323 K C -1.916 174.485 176.600 -0.332 0.000 0.953 4323 K CA -0.297 55.685 56.287 -0.508 0.000 0.844 4323 K CB 1.737 33.631 32.500 -1.010 0.000 1.103 4323 K HN 0.411 nan 8.250 nan 0.000 0.429 4324 V N 4.586 124.361 119.914 -0.231 0.000 2.577 4324 V HA 0.685 4.805 4.120 0.000 0.000 0.303 4324 V C 0.772 176.781 176.094 -0.141 0.000 1.042 4324 V CA 0.161 62.354 62.300 -0.179 0.000 0.872 4324 V CB 0.932 32.636 31.823 -0.198 0.000 0.998 4324 V HN 1.063 nan 8.190 nan 0.000 0.423 4325 G N 4.610 113.348 108.800 -0.103 0.000 2.565 4325 G HA2 -0.280 3.680 3.960 0.000 0.000 0.295 4325 G HA3 -0.280 3.680 3.960 0.000 0.000 0.295 4325 G C 0.448 175.310 174.900 -0.064 0.000 1.165 4325 G CA 0.672 45.728 45.100 -0.075 0.000 0.977 4325 G HN 1.009 nan 8.290 nan 0.000 0.546 4326 D N 0.536 120.904 120.400 -0.054 0.000 2.431 4326 D HA 0.224 4.864 4.640 0.000 0.000 0.213 4326 D C 0.304 176.585 176.300 -0.031 0.000 1.130 4326 D CA 0.210 54.191 54.000 -0.032 0.000 0.834 4326 D CB 0.362 41.152 40.800 -0.017 0.000 0.985 4326 D HN 0.330 nan 8.370 nan 0.000 0.504 4327 K N 0.950 121.314 120.400 -0.060 0.000 2.207 4327 K HA 0.387 4.707 4.320 0.000 0.000 0.255 4327 K C -0.562 175.994 176.600 -0.074 0.000 0.941 4327 K CA -0.511 55.744 56.287 -0.053 0.000 0.825 4327 K CB 2.610 35.065 32.500 -0.075 0.000 1.119 4327 K HN 0.077 nan 8.250 nan 0.000 0.430 4328 E N 3.442 123.626 120.200 -0.026 0.000 2.129 4328 E HA 0.395 4.745 4.350 0.000 0.000 0.268 4328 E C -1.018 175.608 176.600 0.044 0.000 0.900 4328 E CA -0.404 55.988 56.400 -0.013 0.000 0.755 4328 E CB 0.749 30.479 29.700 0.051 0.000 1.117 4328 E HN 0.380 nan 8.360 nan 0.000 0.410 4329 L N 3.854 125.119 121.223 0.069 0.000 2.327 4329 L HA 0.649 4.989 4.340 0.000 0.000 0.258 4329 L C -0.668 176.439 176.870 0.395 0.000 1.024 4329 L CA -1.213 53.740 54.840 0.189 0.000 0.825 4329 L CB 1.351 43.446 42.059 0.061 0.000 1.386 4329 L HN 0.508 nan 8.230 nan 0.000 0.417 4330 F N -1.510 118.598 119.950 0.264 0.000 2.603 4330 F HA 0.868 5.396 4.527 0.002 0.000 0.317 4330 F C -0.537 175.173 175.800 -0.151 0.000 1.066 4330 F CA -0.774 57.302 58.000 0.126 0.000 0.941 4330 F CB 1.916 40.938 39.000 0.036 0.000 1.291 4330 F HN 0.344 nan 8.300 nan 0.000 0.472 4331 T N 0.735 115.065 114.554 -0.373 0.000 2.900 4331 T HA 0.329 4.680 4.350 0.000 0.000 0.295 4331 T C -0.183 174.454 174.700 -0.105 0.000 1.044 4331 T CA -0.544 61.140 62.100 -0.693 0.000 0.995 4331 T CB 1.140 69.379 68.868 -1.049 0.000 1.072 4331 T HN 0.917 nan 8.240 nan 0.000 0.473 4332 N N 2.314 120.963 118.700 -0.085 0.000 2.236 4332 N HA 0.059 4.799 4.740 0.000 0.000 0.196 4332 N C -0.183 175.379 175.510 0.087 0.000 1.114 4332 N CA -0.355 52.758 53.050 0.104 0.000 0.859 4332 N CB 0.191 38.745 38.487 0.112 0.000 0.982 4332 N HN 0.314 nan 8.380 nan 0.000 0.493 4333 R N 0.822 121.324 120.500 0.005 0.000 2.242 4333 R HA 0.071 4.412 4.340 0.000 0.000 0.334 4333 R C 0.223 176.634 176.300 0.185 0.000 1.071 4333 R CA -0.499 55.619 56.100 0.030 0.000 0.922 4333 R CB -0.183 30.096 30.300 -0.035 0.000 1.023 4333 R HN 0.218 nan 8.270 nan 0.000 0.458 4334 W N 1.872 123.142 121.300 -0.050 0.000 2.374 4334 W HA -0.094 4.566 4.660 -0.000 0.000 0.288 4334 W C 1.317 177.797 176.519 -0.066 0.000 1.218 4334 W CA 0.356 57.672 57.345 -0.048 0.000 1.245 4334 W CB -0.548 28.904 29.460 -0.014 0.000 1.126 4334 W HN 0.502 nan 8.180 nan 0.000 0.545 4335 N N 0.138 118.935 118.700 0.162 0.000 2.272 4335 N HA -0.140 4.600 4.740 0.000 0.000 0.185 4335 N C 1.695 177.226 175.510 0.035 0.000 1.014 4335 N CA 1.145 54.241 53.050 0.076 0.000 0.870 4335 N CB -0.816 37.705 38.487 0.057 0.000 0.975 4335 N HN 0.212 nan 8.380 nan 0.000 0.433 4336 L N 0.664 121.908 121.223 0.034 0.000 2.492 4336 L HA -0.015 4.325 4.340 0.000 0.000 0.223 4336 L C 2.097 178.923 176.870 -0.073 0.000 1.132 4336 L CA 0.310 55.183 54.840 0.054 0.000 0.850 4336 L CB -0.099 42.020 42.059 0.101 0.000 0.966 4336 L HN 0.162 nan 8.230 nan 0.000 0.454 4337 Q N -0.238 119.399 119.800 -0.271 0.000 2.020 4337 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 4337 Q C 2.417 178.162 176.000 -0.425 0.000 0.982 4337 Q CA 2.066 57.424 55.803 -0.742 0.000 0.838 4337 Q CB -0.157 28.146 28.738 -0.726 0.000 0.899 4337 Q HN 0.565 nan 8.270 nan 0.000 0.423 4338 S N 0.678 116.254 115.700 -0.207 0.000 2.428 4338 S HA -0.026 4.444 4.470 0.000 0.000 0.230 4338 S C 2.012 176.571 174.600 -0.069 0.000 1.014 4338 S CA 0.499 58.633 58.200 -0.109 0.000 0.957 4338 S CB -0.394 62.758 63.200 -0.080 0.000 0.784 4338 S HN 0.219 nan 8.310 nan 0.000 0.499 4339 L N 0.719 121.900 121.223 -0.070 0.000 2.017 4339 L HA -0.038 4.302 4.340 0.000 0.000 0.208 4339 L C 2.608 179.489 176.870 0.018 0.000 1.073 4339 L CA 1.282 56.049 54.840 -0.121 0.000 0.745 4339 L CB -0.741 41.236 42.059 -0.137 0.000 0.894 4339 L HN 0.307 nan 8.230 nan 0.000 0.432 4340 L N -0.701 120.641 121.223 0.198 0.000 2.093 4340 L HA -0.218 4.122 4.340 0.000 0.000 0.208 4340 L C 2.551 179.579 176.870 0.263 0.000 1.085 4340 L CA 0.701 55.746 54.840 0.341 0.000 0.755 4340 L CB -0.357 41.971 42.059 0.448 0.000 0.904 4340 L HN 0.223 nan 8.230 nan 0.000 0.435 4341 L N -0.773 120.574 121.223 0.208 0.000 2.093 4341 L HA -0.165 4.175 4.340 0.000 0.000 0.208 4341 L C 2.592 179.528 176.870 0.110 0.000 1.085 4341 L CA 1.621 56.577 54.840 0.193 0.000 0.755 4341 L CB -0.326 41.834 42.059 0.169 0.000 0.904 4341 L HN 0.091 nan 8.230 nan 0.000 0.435 4342 S N -0.290 115.442 115.700 0.052 0.000 2.382 4342 S HA -0.149 4.321 4.470 0.000 0.000 0.228 4342 S C 2.102 176.726 174.600 0.039 0.000 1.027 4342 S CA 1.045 59.256 58.200 0.018 0.000 0.991 4342 S CB -0.579 62.596 63.200 -0.042 0.000 0.823 4342 S HN 0.644 nan 8.310 nan 0.000 0.469 4343 A N 1.194 124.062 122.820 0.080 0.000 1.933 4343 A HA -0.192 4.128 4.320 0.000 0.000 0.218 4343 A C 2.112 179.767 177.584 0.118 0.000 1.175 4343 A CA 1.673 53.793 52.037 0.138 0.000 0.628 4343 A CB -0.613 18.571 19.000 0.307 0.000 0.814 4343 A HN 0.565 nan 8.150 nan 0.000 0.444 4344 Q N -0.398 119.475 119.800 0.122 0.000 2.016 4344 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 4344 Q C 2.011 178.056 176.000 0.076 0.000 0.978 4344 Q CA 1.575 57.438 55.803 0.101 0.000 0.833 4344 Q CB -0.228 28.582 28.738 0.121 0.000 0.895 4344 Q HN 0.680 nan 8.270 nan 0.000 0.427 4345 I N 0.797 121.409 120.570 0.072 0.000 2.163 4345 I HA -0.263 3.908 4.170 0.000 0.000 0.243 4345 I C 2.214 178.356 176.117 0.041 0.000 1.085 4345 I CA 1.780 63.111 61.300 0.052 0.000 1.347 4345 I CB -0.301 37.725 38.000 0.044 0.000 1.044 4345 I HN 0.403 nan 8.210 nan 0.000 0.408 4346 T N -1.984 112.594 114.554 0.040 0.000 3.144 4346 T HA 0.290 4.641 4.350 0.000 0.000 0.249 4346 T C 1.367 176.088 174.700 0.036 0.000 1.089 4346 T CA 0.293 62.412 62.100 0.031 0.000 0.989 4346 T CB 0.204 69.085 68.868 0.022 0.000 0.992 4346 T HN 0.561 nan 8.240 nan 0.000 0.540 4347 G N 1.866 110.693 108.800 0.044 0.000 2.176 4347 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 4347 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 4347 G C 0.032 174.959 174.900 0.045 0.000 1.024 4347 G CA 0.249 45.373 45.100 0.040 0.000 0.755 4347 G HN 0.596 nan 8.290 nan 0.000 0.507 4348 M N 0.296 119.935 119.600 0.066 0.000 2.207 4348 M HA 0.313 4.793 4.480 0.000 0.000 0.311 4348 M C 0.769 177.107 176.300 0.064 0.000 1.127 4348 M CA 0.602 55.950 55.300 0.080 0.000 1.181 4348 M CB 0.393 33.078 32.600 0.140 0.000 1.409 4348 M HN 0.122 nan 8.290 nan 0.000 0.461 4349 T N 2.131 116.714 114.554 0.048 0.000 2.767 4349 T HA 0.515 4.865 4.350 0.000 0.000 0.288 4349 T C -0.368 174.328 174.700 -0.006 0.000 0.963 4349 T CA -0.819 61.287 62.100 0.011 0.000 1.019 4349 T CB 0.658 69.526 68.868 -0.000 0.000 0.923 4349 T HN 0.533 nan 8.240 nan 0.000 0.468 4350 V N 1.114 120.992 119.914 -0.060 0.000 2.815 4350 V HA 0.857 4.977 4.120 0.000 0.000 0.314 4350 V C -0.256 175.730 176.094 -0.181 0.000 1.064 4350 V CA -0.733 61.470 62.300 -0.161 0.000 0.952 4350 V CB 2.018 33.704 31.823 -0.228 0.000 1.020 4350 V HN 0.768 nan 8.190 nan 0.000 0.439 4351 T N 5.007 119.428 114.554 -0.221 0.000 2.786 4351 T HA 0.653 5.003 4.350 0.000 0.000 0.283 4351 T C -0.319 174.231 174.700 -0.250 0.000 0.992 4351 T CA -0.050 61.934 62.100 -0.194 0.000 0.954 4351 T CB 0.931 69.718 68.868 -0.136 0.000 0.934 4351 T HN 0.642 nan 8.240 nan 0.000 0.440 4352 I N 3.419 123.823 120.570 -0.277 0.000 2.336 4352 I HA 0.360 4.530 4.170 0.000 0.000 0.292 4352 I C 0.231 176.220 176.117 -0.212 0.000 0.991 4352 I CA -0.740 60.357 61.300 -0.339 0.000 1.227 4352 I CB 1.298 38.944 38.000 -0.589 0.000 1.366 4352 I HN 0.313 nan 8.210 nan 0.000 0.466 4353 K N 4.331 124.650 120.400 -0.135 0.000 2.240 4353 K HA 0.617 4.937 4.320 0.000 0.000 0.271 4353 K C -0.500 176.076 176.600 -0.040 0.000 1.018 4353 K CA -0.384 55.858 56.287 -0.076 0.000 0.874 4353 K CB 1.849 34.319 32.500 -0.049 0.000 1.098 4353 K HN 0.539 nan 8.250 nan 0.000 0.458 4354 T N 1.113 115.642 114.554 -0.042 0.000 2.893 4354 T HA 0.173 4.523 4.350 0.000 0.000 0.337 4354 T C -0.347 174.339 174.700 -0.024 0.000 1.587 4354 T CA -0.694 61.393 62.100 -0.022 0.000 1.066 4354 T CB 1.061 69.919 68.868 -0.017 0.000 1.414 4354 T HN 0.649 nan 8.240 nan 0.000 0.488 4355 N N 1.230 119.925 118.700 -0.008 0.000 2.424 4355 N HA 0.241 4.981 4.740 0.000 0.000 0.178 4355 N C 0.881 176.407 175.510 0.026 0.000 1.060 4355 N CA 0.404 53.460 53.050 0.010 0.000 0.901 4355 N CB 0.268 38.767 38.487 0.020 0.000 0.979 4355 N HN 0.601 nan 8.380 nan 0.000 0.451 4356 A N 0.550 123.365 122.820 -0.009 0.000 3.168 4356 A HA 0.187 4.507 4.320 0.000 0.000 0.260 4356 A C -0.040 177.389 177.584 -0.258 0.000 1.598 4356 A CA -0.358 51.645 52.037 -0.057 0.000 1.285 4356 A CB -0.624 18.320 19.000 -0.093 0.000 1.149 4356 A HN 0.396 nan 8.150 nan 0.000 0.630 4357 c N 2.993 121.553 118.600 -0.067 0.000 2.756 4357 c HA 0.555 5.125 4.570 0.000 0.000 0.504 4357 c C 0.182 174.269 174.090 -0.005 0.000 1.028 4357 c CA -0.229 56.052 56.329 -0.079 0.000 1.167 4357 c CB -2.598 39.895 42.510 -0.029 0.000 1.444 4357 c HN 0.842 nan 8.230 nan 0.000 0.577 4358 H N 0.514 119.595 119.070 0.019 0.000 3.017 4358 H HA 0.458 5.012 4.556 -0.003 0.000 0.346 4358 H C -0.737 174.616 175.328 0.042 0.000 1.286 4358 H CA -0.955 55.108 56.048 0.025 0.000 1.120 4358 H CB -0.049 29.731 29.762 0.030 0.000 1.860 4358 H HN 0.150 nan 8.280 nan 0.000 0.542 4359 N N 0.482 119.291 118.700 0.181 0.000 2.412 4359 N HA 0.251 4.991 4.740 0.000 0.000 0.258 4359 N C 1.179 176.817 175.510 0.213 0.000 1.236 4359 N CA 1.984 55.117 53.050 0.138 0.000 0.882 4359 N CB 0.924 39.479 38.487 0.114 0.000 1.066 4359 N HN 1.099 nan 8.380 nan 0.000 0.465 4360 G N 0.807 109.706 108.800 0.165 0.000 2.195 4360 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 4360 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 4360 G C 0.529 175.595 174.900 0.277 0.000 0.984 4360 G CA 0.042 45.271 45.100 0.215 0.000 0.633 4360 G HN 0.863 nan 8.290 nan 0.000 0.525 4361 G N 0.299 109.103 108.800 0.007 0.000 2.527 4361 G HA2 0.642 4.602 3.960 0.000 0.000 0.248 4361 G HA3 0.642 4.602 3.960 0.000 0.000 0.248 4361 G C 0.653 175.561 174.900 0.013 0.000 1.231 4361 G CA 0.577 45.576 45.100 -0.169 0.000 0.838 4361 G HN 1.202 nan 8.290 nan 0.000 0.570 4362 G N -0.832 107.878 108.800 -0.151 0.000 2.462 4362 G HA2 0.745 4.705 3.960 0.000 0.000 0.319 4362 G HA3 0.745 4.705 3.960 0.000 0.000 0.319 4362 G C -0.866 173.881 174.900 -0.254 0.000 1.171 4362 G CA -0.606 44.072 45.100 -0.702 0.000 0.920 4362 G HN 1.037 nan 8.290 nan 0.000 0.499 4363 F N -1.689 117.996 119.950 -0.442 0.000 2.686 4363 F HA 0.680 5.206 4.527 -0.001 0.000 0.311 4363 F C 0.380 176.063 175.800 -0.195 0.000 1.128 4363 F CA -0.577 57.275 58.000 -0.247 0.000 0.946 4363 F CB 1.774 40.658 39.000 -0.193 0.000 1.336 4363 F HN 0.528 nan 8.300 nan 0.000 0.457 4364 S N -1.973 113.718 115.700 -0.015 0.000 2.661 4364 S HA 0.329 4.799 4.470 0.000 0.000 0.275 4364 S C -0.491 174.170 174.600 0.102 0.000 1.075 4364 S CA -0.284 57.868 58.200 -0.079 0.000 1.251 4364 S CB -0.217 62.926 63.200 -0.095 0.000 1.167 4364 S HN 0.673 nan 8.310 nan 0.000 0.648 4365 E N 1.510 121.806 120.200 0.160 0.000 2.156 4365 E HA 0.646 4.996 4.350 0.000 0.000 0.279 4365 E C -1.431 175.200 176.600 0.051 0.000 0.965 4365 E CA -0.673 55.776 56.400 0.082 0.000 0.789 4365 E CB 2.149 31.866 29.700 0.029 0.000 1.098 4365 E HN 0.193 nan 8.360 nan 0.000 0.397 4366 V N 4.282 124.171 119.914 -0.042 0.000 2.808 4366 V HA 0.434 4.554 4.120 0.000 0.000 0.308 4366 V C -0.421 175.459 176.094 -0.356 0.000 1.099 4366 V CA -0.768 61.371 62.300 -0.268 0.000 0.920 4366 V CB 1.825 33.392 31.823 -0.427 0.000 1.014 4366 V HN 0.591 nan 8.190 nan 0.000 0.425 4367 I N 3.725 124.070 120.570 -0.375 0.000 2.377 4367 I HA 0.532 4.702 4.170 0.000 0.000 0.293 4367 I C -1.156 174.747 176.117 -0.357 0.000 0.987 4367 I CA -0.284 60.868 61.300 -0.246 0.000 1.185 4367 I CB 1.630 39.560 38.000 -0.116 0.000 1.341 4367 I HN 0.437 nan 8.210 nan 0.000 0.455 4368 F N 5.569 125.522 119.950 0.005 0.000 2.444 4368 F HA 0.584 5.113 4.527 0.003 0.000 0.342 4368 F C 0.459 176.260 175.800 0.002 0.000 1.121 4368 F CA -0.608 57.395 58.000 0.005 0.000 0.997 4368 F CB 1.106 40.114 39.000 0.014 0.000 1.130 4368 F HN 0.324 nan 8.300 nan 0.000 0.454 4369 R N 0.000 120.587 120.500 0.145 0.000 2.786 4369 R HA 0.000 4.340 4.340 0.000 0.000 0.208 4369 R CA 0.000 56.150 56.100 0.084 0.000 0.921 4369 R CB 0.000 30.323 30.300 0.038 0.000 0.687 4369 R HN 0.000 nan 8.270 nan 0.000 0.535