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 1pnb_1_B DATA FIRST_RESID 1 DATA SEQUENCE QSGPQQGPWL REQCcNELYQ EDQVCVcPTL KQAAKSVRVQ GQHGPFQSTR DATA SEQUENCE IYQIAKNLPN VcNMKQIGTc PFIAI 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.000 1 Q C 0.000 175.988 176.000 -0.020 0.000 0.000 1 Q CA 0.000 55.790 55.803 -0.021 0.000 0.000 1 Q CB 0.000 28.722 28.738 -0.026 0.000 0.000 2 S N -0.099 115.591 115.700 -0.016 0.000 2.572 2 S HA 0.511 2.221 4.470 -4.600 0.000 0.279 2 S C 1.095 175.684 174.600 -0.017 0.000 1.341 2 S CA 0.780 58.971 58.200 -0.014 0.000 1.043 2 S CB 0.955 64.148 63.200 -0.011 0.000 0.887 2 S HN 1.423 nan 8.310 nan 0.000 0.516 3 G N 2.896 111.686 108.800 -0.016 0.000 2.370 3 G HA2 -0.142 1.058 3.960 -4.600 0.000 0.293 3 G HA3 -0.142 1.058 3.960 -4.600 0.000 0.293 3 G C -2.153 172.733 174.900 -0.023 0.000 0.992 3 G CA -0.235 44.855 45.100 -0.017 0.000 1.247 3 G HN 0.813 nan 8.290 nan 0.000 0.505 4 P HA 0.411 nan 4.420 nan 0.000 0.276 4 P C 0.032 177.312 177.300 -0.034 0.000 1.235 4 P CA -0.005 63.075 63.100 -0.034 0.000 0.772 4 P CB 1.334 33.014 31.700 -0.032 0.000 0.871 5 Q N 0.717 120.490 119.800 -0.044 0.000 2.375 5 Q HA 0.114 1.695 4.340 -4.600 0.000 0.261 5 Q C -0.887 175.078 176.000 -0.059 0.000 0.741 5 Q CA -0.179 55.599 55.803 -0.042 0.000 1.041 5 Q CB 0.374 29.094 28.738 -0.030 0.000 1.393 5 Q HN 0.578 nan 8.270 nan 0.000 0.369 6 Q N -1.926 117.824 119.800 -0.083 0.000 2.594 6 Q HA 0.686 2.266 4.340 -4.600 0.000 0.278 6 Q C -0.964 174.928 176.000 -0.179 0.000 0.961 6 Q CA -1.201 54.525 55.803 -0.128 0.000 0.844 6 Q CB 1.259 29.916 28.738 -0.134 0.000 1.475 6 Q HN 0.147 nan 8.270 nan 0.000 0.389 7 G N 2.462 111.094 108.800 -0.280 0.000 3.764 7 G HA2 0.527 1.727 3.960 -4.600 0.000 0.333 7 G HA3 0.527 1.727 3.960 -4.600 0.000 0.333 7 G C -2.642 171.779 174.900 -0.798 0.000 1.551 7 G CA -1.067 43.810 45.100 -0.371 0.000 0.995 7 G HN 0.413 nan 8.290 nan 0.000 0.485 8 P HA 0.242 nan 4.420 nan 0.000 0.274 8 P C 0.031 176.918 177.300 -0.689 0.000 1.237 8 P CA -0.560 62.047 63.100 -0.822 0.000 0.793 8 P CB 1.133 32.611 31.700 -0.369 0.000 0.977 9 W N 0.888 122.184 121.300 -0.007 0.000 2.693 9 W HA 0.172 2.070 4.660 -4.604 0.000 0.415 9 W C 0.343 176.857 176.519 -0.009 0.000 0.932 9 W CA -0.285 57.055 57.345 -0.009 0.000 2.200 9 W CB -0.353 29.104 29.460 -0.005 0.000 1.188 9 W HN 0.172 nan 8.180 nan 0.000 0.665 10 L N 1.140 122.428 121.223 0.108 0.000 2.095 10 L HA -0.094 1.486 4.340 -4.600 0.000 0.204 10 L C 2.716 179.616 176.870 0.049 0.000 1.080 10 L CA 1.823 56.709 54.840 0.077 0.000 0.759 10 L CB -0.832 41.246 42.059 0.030 0.000 0.914 10 L HN -0.026 nan 8.230 nan 0.000 0.439 11 R N -0.008 120.504 120.500 0.021 0.000 2.165 11 R HA -0.265 1.315 4.340 -4.600 0.000 0.254 11 R C 1.826 178.138 176.300 0.019 0.000 1.153 11 R CA 1.909 58.016 56.100 0.012 0.000 0.971 11 R CB -1.219 29.078 30.300 -0.005 0.000 0.878 11 R HN 0.415 nan 8.270 nan 0.000 0.449 12 E N 0.993 121.214 120.200 0.034 0.000 2.136 12 E HA -0.291 1.299 4.350 -4.600 0.000 0.202 12 E C 2.206 178.820 176.600 0.023 0.000 1.019 12 E CA 1.555 57.964 56.400 0.015 0.000 0.819 12 E CB -0.261 29.472 29.700 0.056 0.000 0.739 12 E HN 0.475 nan 8.360 nan 0.000 0.458 13 Q N 0.078 119.903 119.800 0.041 0.000 2.197 13 Q HA -0.249 1.331 4.340 -4.600 0.000 0.211 13 Q C 2.378 178.397 176.000 0.032 0.000 0.993 13 Q CA 1.364 57.190 55.803 0.038 0.000 0.883 13 Q CB -0.521 28.235 28.738 0.030 0.000 0.916 13 Q HN 0.406 nan 8.270 nan 0.000 0.418 14 C N -0.611 118.707 119.300 0.030 0.000 2.442 14 C HA -0.184 1.516 4.460 -4.600 0.000 0.279 14 C C 3.101 178.152 174.990 0.102 0.000 1.237 14 C CA 0.810 59.859 59.018 0.052 0.000 1.722 14 C CB -1.138 26.648 27.740 0.077 0.000 2.056 14 C HN 0.731 nan 8.230 nan 0.000 0.469 15 c N 0.723 119.355 118.600 0.052 0.000 2.432 15 c HA -0.103 1.708 4.570 -4.600 0.000 0.277 15 c C 2.531 176.675 174.090 0.090 0.000 1.249 15 c CA 1.448 57.785 56.329 0.012 0.000 1.725 15 c CB -2.062 40.312 42.510 -0.226 0.000 2.028 15 c HN 0.658 nan 8.230 nan 0.000 0.477 16 N N 0.052 118.798 118.700 0.077 0.000 2.144 16 N HA -0.207 1.773 4.740 -4.600 0.000 0.195 16 N C 1.571 177.163 175.510 0.137 0.000 1.006 16 N CA 1.594 54.726 53.050 0.137 0.000 0.880 16 N CB -0.245 38.295 38.487 0.089 0.000 1.018 16 N HN 0.624 nan 8.380 nan 0.000 0.443 17 E N 0.853 121.116 120.200 0.106 0.000 2.051 17 E HA -0.157 1.433 4.350 -4.600 0.000 0.192 17 E C 2.204 178.883 176.600 0.133 0.000 0.991 17 E CA 0.887 57.342 56.400 0.092 0.000 0.799 17 E CB -0.242 29.486 29.700 0.047 0.000 0.748 17 E HN 0.445 nan 8.360 nan 0.000 0.449 18 L N -1.532 119.803 121.223 0.188 0.000 2.102 18 L HA 0.025 1.605 4.340 -4.600 0.000 0.202 18 L C 2.395 179.399 176.870 0.223 0.000 1.076 18 L CA 1.368 56.328 54.840 0.200 0.000 0.761 18 L CB -1.395 40.794 42.059 0.217 0.000 0.921 18 L HN -0.114 nan 8.230 nan 0.000 0.444 19 Y N 1.203 121.534 120.300 0.053 0.000 2.081 19 Y HA -0.249 1.541 4.550 -4.601 0.000 0.280 19 Y C 2.909 178.825 175.900 0.027 0.000 1.163 19 Y CA 2.002 60.123 58.100 0.034 0.000 1.135 19 Y CB -0.765 37.716 38.460 0.035 0.000 0.970 19 Y HN 0.373 nan 8.280 nan 0.000 0.498 20 Q N -0.182 119.720 119.800 0.171 0.000 2.224 20 Q HA -0.231 1.349 4.340 -4.600 0.000 0.213 20 Q C 1.401 177.416 176.000 0.026 0.000 0.998 20 Q CA 1.627 57.472 55.803 0.071 0.000 0.895 20 Q CB -0.162 28.620 28.738 0.073 0.000 0.926 20 Q HN 0.448 nan 8.270 nan 0.000 0.417 21 E N 0.660 120.887 120.200 0.046 0.000 4.111 21 E HA 0.054 1.644 4.350 -4.600 0.000 0.312 21 E C -0.581 176.021 176.600 0.002 0.000 1.208 21 E CA -0.124 56.291 56.400 0.025 0.000 1.785 21 E CB 0.321 30.047 29.700 0.043 0.000 1.660 21 E HN 0.077 nan 8.360 nan 0.000 0.734 22 D N 1.235 121.640 120.400 0.009 0.000 2.274 22 D HA 0.046 1.926 4.640 -4.600 0.000 0.239 22 D C 0.865 177.174 176.300 0.015 0.000 1.104 22 D CA -0.193 53.804 54.000 -0.005 0.000 0.840 22 D CB 1.188 41.986 40.800 -0.003 0.000 1.100 22 D HN 0.315 nan 8.370 nan 0.000 0.477 23 Q N 0.533 120.339 119.800 0.010 0.000 2.344 23 Q HA -0.195 1.385 4.340 -4.600 0.000 0.212 23 Q C 1.510 177.525 176.000 0.024 0.000 0.991 23 Q CA 0.998 56.825 55.803 0.041 0.000 0.897 23 Q CB -0.534 28.228 28.738 0.040 0.000 0.915 23 Q HN 0.319 nan 8.270 nan 0.000 0.438 24 V N 0.067 119.988 119.914 0.013 0.000 2.511 24 V HA -0.283 1.078 4.120 -4.600 0.000 0.257 24 V C 0.865 176.964 176.094 0.009 0.000 1.088 24 V CA 1.478 63.783 62.300 0.008 0.000 1.098 24 V CB -0.253 31.574 31.823 0.007 0.000 0.674 24 V HN 0.740 nan 8.190 nan 0.000 0.470 25 C N -0.887 118.424 119.300 0.019 0.000 2.627 25 C HA 0.506 2.207 4.460 -4.600 0.000 0.369 25 C C 1.223 176.217 174.990 0.007 0.000 1.246 25 C CA -0.811 58.218 59.018 0.018 0.000 1.663 25 C CB -0.675 27.089 27.740 0.041 0.000 1.778 25 C HN 0.297 nan 8.230 nan 0.000 0.516 26 V N 0.272 120.171 119.914 -0.026 0.000 3.064 26 V HA -0.030 1.330 4.120 -4.600 0.000 0.215 26 V C 2.275 178.271 176.094 -0.164 0.000 1.167 26 V CA 1.213 63.475 62.300 -0.064 0.000 1.286 26 V CB -0.366 31.444 31.823 -0.021 0.000 1.103 26 V HN 0.710 nan 8.190 nan 0.000 0.510 27 c N 2.631 121.151 118.600 -0.133 0.000 2.432 27 c HA 0.025 1.836 4.570 -4.600 0.000 0.280 27 c C 0.073 174.053 174.090 -0.184 0.000 1.353 27 c CA 1.361 57.588 56.329 -0.171 0.000 1.766 27 c CB -1.494 40.950 42.510 -0.111 0.000 1.924 27 c HN 0.565 nan 8.230 nan 0.000 0.509 28 P HA 0.020 nan 4.420 nan 0.000 0.241 28 P C 1.156 178.403 177.300 -0.088 0.000 1.191 28 P CA 1.492 64.540 63.100 -0.086 0.000 0.771 28 P CB -0.395 31.285 31.700 -0.033 0.000 0.929 29 T N -0.874 113.602 114.554 -0.131 0.000 2.937 29 T HA 0.049 1.639 4.350 -4.600 0.000 0.260 29 T C 1.761 176.378 174.700 -0.139 0.000 1.051 29 T CA 0.640 62.702 62.100 -0.064 0.000 1.141 29 T CB -0.503 68.345 68.868 -0.032 0.000 0.879 29 T HN -0.023 nan 8.240 nan 0.000 0.459 30 L N 0.888 121.840 121.223 -0.452 0.000 2.102 30 L HA 0.159 1.739 4.340 -4.600 0.000 0.202 30 L C 2.521 179.203 176.870 -0.314 0.000 1.076 30 L CA 1.214 55.794 54.840 -0.433 0.000 0.761 30 L CB -1.147 40.559 42.059 -0.589 0.000 0.921 30 L HN 0.210 nan 8.230 nan 0.000 0.444 31 K N 0.202 120.331 120.400 -0.452 0.000 2.049 31 K HA -0.284 1.276 4.320 -4.600 0.000 0.219 31 K C 2.152 178.434 176.600 -0.530 0.000 1.056 31 K CA 1.791 57.569 56.287 -0.849 0.000 0.946 31 K CB -0.199 31.974 32.500 -0.546 0.000 0.723 31 K HN 0.308 nan 8.250 nan 0.000 0.453 32 Q N -0.237 119.475 119.800 -0.146 0.000 2.152 32 Q HA -0.180 1.400 4.340 -4.600 0.000 0.206 32 Q C 2.084 178.123 176.000 0.065 0.000 0.985 32 Q CA 1.582 57.405 55.803 0.033 0.000 0.863 32 Q CB -0.172 28.600 28.738 0.057 0.000 0.904 32 Q HN 0.382 nan 8.270 nan 0.000 0.422 33 A N 0.955 123.805 122.820 0.049 0.000 1.851 33 A HA -0.186 1.374 4.320 -4.600 0.000 0.216 33 A C 2.349 179.997 177.584 0.107 0.000 1.195 33 A CA 2.255 54.360 52.037 0.113 0.000 0.622 33 A CB -1.062 18.070 19.000 0.221 0.000 0.831 33 A HN 0.439 nan 8.150 nan 0.000 0.444 34 A N -0.307 122.553 122.820 0.067 0.000 1.971 34 A HA -0.328 1.233 4.320 -4.600 0.000 0.222 34 A C 2.092 179.863 177.584 0.313 0.000 1.182 34 A CA 2.581 54.750 52.037 0.221 0.000 0.649 34 A CB -0.692 18.468 19.000 0.267 0.000 0.818 34 A HN 0.623 nan 8.150 nan 0.000 0.458 35 K N -0.552 120.044 120.400 0.326 0.000 2.077 35 K HA -0.227 1.334 4.320 -4.600 0.000 0.213 35 K C 2.244 178.941 176.600 0.160 0.000 1.051 35 K CA 2.082 58.519 56.287 0.251 0.000 0.929 35 K CB -0.207 32.416 32.500 0.204 0.000 0.715 35 K HN 0.531 nan 8.250 nan 0.000 0.451 36 S N -0.159 115.617 115.700 0.127 0.000 2.362 36 S HA -0.068 1.642 4.470 -4.600 0.000 0.221 36 S C 1.954 176.598 174.600 0.073 0.000 1.032 36 S CA 0.930 59.180 58.200 0.083 0.000 0.973 36 S CB -0.159 63.077 63.200 0.060 0.000 0.849 36 S HN 0.113 nan 8.310 nan 0.000 0.465 37 V N 3.229 123.194 119.914 0.086 0.000 2.227 37 V HA -0.309 1.051 4.120 -4.600 0.000 0.249 37 V C 2.504 178.605 176.094 0.010 0.000 1.046 37 V CA 2.263 64.589 62.300 0.043 0.000 1.015 37 V CB -0.908 30.970 31.823 0.093 0.000 0.648 37 V HN 0.447 nan 8.190 nan 0.000 0.460 38 R N 0.689 121.278 120.500 0.148 0.000 2.335 38 R HA -0.275 1.305 4.340 -4.600 0.000 0.219 38 R C 1.242 177.579 176.300 0.061 0.000 1.088 38 R CA 3.184 59.412 56.100 0.213 0.000 0.828 38 R CB -1.242 29.284 30.300 0.377 0.000 0.902 38 R HN 0.923 nan 8.270 nan 0.000 0.409 39 V N 1.872 121.841 119.914 0.091 0.000 3.597 39 V HA -0.310 1.050 4.120 -4.600 0.000 0.272 39 V C 1.251 177.361 176.094 0.027 0.000 1.171 39 V CA 1.335 63.668 62.300 0.055 0.000 1.229 39 V CB -1.003 30.846 31.823 0.044 0.000 0.726 39 V HN 0.809 nan 8.190 nan 0.000 0.370 40 Q N 5.268 125.091 119.800 0.038 0.000 1.807 40 Q HA -0.211 1.369 4.340 -4.600 0.000 0.426 40 Q C 1.959 177.960 176.000 0.001 0.000 1.040 40 Q CA 2.400 58.215 55.803 0.020 0.000 0.868 40 Q CB -1.436 27.311 28.738 0.016 0.000 0.956 40 Q HN 2.200 nan 8.270 nan 0.000 0.419 41 G N 0.128 108.928 108.800 0.000 0.000 4.608 41 G HA2 -0.452 0.748 3.960 -4.600 0.000 0.352 41 G HA3 -0.452 0.748 3.960 -4.600 0.000 0.352 41 G C 1.164 176.057 174.900 -0.011 0.000 1.395 41 G CA 1.241 46.339 45.100 -0.005 0.000 1.148 41 G HN 0.508 nan 8.290 nan 0.000 0.804 42 Q N -0.214 119.580 119.800 -0.010 0.000 2.247 42 Q HA 0.372 1.952 4.340 -4.600 0.000 0.211 42 Q C 0.460 176.466 176.000 0.011 0.000 0.861 42 Q CA 0.609 56.408 55.803 -0.006 0.000 0.949 42 Q CB 0.528 29.262 28.738 -0.006 0.000 1.115 42 Q HN 0.800 nan 8.270 nan 0.000 0.507 43 H N -1.115 117.873 119.070 -0.138 0.000 2.511 43 H HA 0.380 2.181 4.556 -4.592 0.000 0.228 43 H C 1.080 176.335 175.328 -0.122 0.000 1.424 43 H CA 0.123 56.054 56.048 -0.194 0.000 1.321 43 H CB 0.046 29.544 29.762 -0.440 0.000 1.720 43 H HN 0.236 nan 8.280 nan 0.000 0.512 44 G N 2.375 111.111 108.800 -0.108 0.000 3.017 44 G HA2 -0.291 0.909 3.960 -4.600 0.000 0.232 44 G HA3 -0.291 0.909 3.960 -4.600 0.000 0.232 44 G C -1.343 173.557 174.900 0.000 0.000 1.165 44 G CA 0.423 45.491 45.100 -0.053 0.000 0.761 44 G HN 0.463 nan 8.290 nan 0.000 0.876 45 P HA 0.521 nan 4.420 nan 0.000 0.274 45 P C -0.862 176.620 177.300 0.302 0.000 1.237 45 P CA -0.117 63.037 63.100 0.089 0.000 0.793 45 P CB 1.375 33.099 31.700 0.040 0.000 0.977 46 F N -0.699 119.310 119.950 0.099 0.000 3.194 46 F HA 0.211 1.971 4.527 -4.611 0.000 0.327 46 F C -1.061 174.787 175.800 0.081 0.000 1.141 46 F CA -0.474 57.626 58.000 0.166 0.000 0.862 46 F CB 0.967 40.101 39.000 0.224 0.000 1.447 46 F HN 0.283 nan 8.300 nan 0.000 0.479 47 Q N 0.995 120.552 119.800 -0.405 0.000 2.656 47 Q HA 0.238 1.818 4.340 -4.600 0.000 0.389 47 Q C 0.861 176.650 176.000 -0.352 0.000 0.883 47 Q CA 0.294 55.910 55.803 -0.312 0.000 1.056 47 Q CB 1.132 29.705 28.738 -0.276 0.000 1.391 47 Q HN 0.662 nan 8.270 nan 0.000 0.399 48 S N -0.030 115.556 115.700 -0.191 0.000 2.409 48 S HA -0.303 1.408 4.470 -4.600 0.000 0.237 48 S C 1.719 176.139 174.600 -0.300 0.000 1.060 48 S CA 2.431 60.555 58.200 -0.126 0.000 1.052 48 S CB -0.105 63.047 63.200 -0.080 0.000 0.871 48 S HN 0.511 nan 8.310 nan 0.000 0.465 49 T N 0.653 115.048 114.554 -0.264 0.000 2.737 49 T HA 0.039 1.629 4.350 -4.600 0.000 0.265 49 T C 2.006 176.641 174.700 -0.108 0.000 1.038 49 T CA 1.558 63.515 62.100 -0.239 0.000 1.144 49 T CB -0.226 68.546 68.868 -0.160 0.000 0.866 49 T HN 0.488 nan 8.240 nan 0.000 0.434 50 R N 0.089 120.520 120.500 -0.115 0.000 2.051 50 R HA 0.151 1.732 4.340 -4.600 0.000 0.225 50 R C 2.306 178.562 176.300 -0.073 0.000 1.155 50 R CA 0.926 56.976 56.100 -0.084 0.000 0.945 50 R CB -0.755 29.480 30.300 -0.109 0.000 0.840 50 R HN 0.273 nan 8.270 nan 0.000 0.432 51 I N 0.425 120.875 120.570 -0.200 0.000 2.285 51 I HA -0.380 1.031 4.170 -4.600 0.000 0.253 51 I C 1.410 177.537 176.117 0.017 0.000 1.104 51 I CA 1.581 62.753 61.300 -0.212 0.000 1.372 51 I CB -0.291 37.321 38.000 -0.647 0.000 1.057 51 I HN 0.266 nan 8.210 nan 0.000 0.431 52 Y N 0.804 121.032 120.300 -0.120 0.000 2.006 52 Y HA -0.354 1.471 4.550 -4.541 0.000 0.266 52 Y C 2.770 178.634 175.900 -0.061 0.000 1.133 52 Y CA 2.498 60.560 58.100 -0.063 0.000 1.098 52 Y CB -1.244 37.185 38.460 -0.051 0.000 0.969 52 Y HN 0.344 nan 8.280 nan 0.000 0.482 53 Q N 0.677 120.547 119.800 0.116 0.000 1.948 53 Q HA -0.216 1.364 4.340 -4.600 0.000 0.205 53 Q C 2.325 178.318 176.000 -0.012 0.000 0.992 53 Q CA 2.465 58.283 55.803 0.026 0.000 0.849 53 Q CB -0.807 27.949 28.738 0.029 0.000 0.918 53 Q HN 0.580 nan 8.270 nan 0.000 0.421 54 I N 1.130 121.693 120.570 -0.012 0.000 2.195 54 I HA -0.311 1.099 4.170 -4.600 0.000 0.232 54 I C 1.795 177.895 176.117 -0.028 0.000 0.986 54 I CA 1.799 63.085 61.300 -0.023 0.000 1.283 54 I CB -1.813 36.167 38.000 -0.033 0.000 0.990 54 I HN 0.361 nan 8.210 nan 0.000 0.390 55 A N 1.711 124.515 122.820 -0.027 0.000 4.966 55 A HA -0.145 1.415 4.320 -4.600 0.000 1.014 55 A C 0.536 178.100 177.584 -0.034 0.000 1.718 55 A CA 2.836 54.857 52.037 -0.027 0.000 3.409 55 A CB -0.847 18.122 19.000 -0.052 0.000 1.717 55 A HN 1.024 nan 8.150 nan 0.000 1.039 56 K N -1.696 118.676 120.400 -0.046 0.000 2.726 56 K HA 0.084 1.645 4.320 -4.600 0.000 0.301 56 K C -0.120 176.451 176.600 -0.048 0.000 1.202 56 K CA 0.356 56.615 56.287 -0.047 0.000 1.074 56 K CB -0.556 31.927 32.500 -0.027 0.000 1.395 56 K HN 0.670 nan 8.250 nan 0.000 0.428 57 N N 1.085 119.741 118.700 -0.074 0.000 2.231 57 N HA -0.265 1.715 4.740 -4.600 0.000 0.199 57 N C 0.892 176.400 175.510 -0.002 0.000 0.965 57 N CA 3.013 56.024 53.050 -0.064 0.000 0.919 57 N CB -0.044 38.406 38.487 -0.062 0.000 1.067 57 N HN 0.588 nan 8.380 nan 0.000 0.583 58 L N -3.621 117.597 121.223 -0.007 0.000 1.665 58 L HA 0.190 1.770 4.340 -4.600 0.000 0.152 58 L C -2.178 174.690 176.870 -0.002 0.000 1.320 58 L CA -0.314 54.530 54.840 0.006 0.000 1.147 58 L CB -0.712 41.352 42.059 0.007 0.000 2.398 58 L HN 0.008 nan 8.230 nan 0.000 0.483 59 P HA 0.344 nan 4.420 nan 0.000 0.274 59 P C -0.568 176.722 177.300 -0.017 0.000 1.246 59 P CA 0.259 63.349 63.100 -0.018 0.000 0.795 59 P CB 1.652 33.340 31.700 -0.021 0.000 1.006 60 N N -1.668 117.019 118.700 -0.022 0.000 2.462 60 N HA -0.121 1.859 4.740 -4.600 0.000 0.276 60 N C 1.389 176.883 175.510 -0.026 0.000 1.596 60 N CA 0.976 54.013 53.050 -0.022 0.000 3.148 60 N CB -0.786 37.690 38.487 -0.017 0.000 1.603 60 N HN 0.063 nan 8.380 nan 0.000 1.141 61 V N 1.920 121.829 119.914 -0.009 0.000 2.408 61 V HA -0.489 0.871 4.120 -4.600 0.000 0.236 61 V C 2.006 178.061 176.094 -0.066 0.000 1.064 61 V CA 3.069 65.367 62.300 -0.004 0.000 1.095 61 V CB -1.092 30.743 31.823 0.020 0.000 0.921 61 V HN 0.723 nan 8.190 nan 0.000 0.474 62 c N -3.751 114.783 118.600 -0.111 0.000 3.196 62 c HA 0.612 2.422 4.570 -4.600 0.000 0.177 62 c C 1.091 175.112 174.090 -0.114 0.000 2.554 62 c CA 0.304 56.516 56.329 -0.196 0.000 1.132 62 c CB 0.109 42.385 42.510 -0.390 0.000 1.234 62 c HN 0.765 nan 8.230 nan 0.000 0.728 63 N N 0.431 119.073 118.700 -0.096 0.000 4.661 63 N HA -0.068 1.912 4.740 -4.600 0.000 0.248 63 N C -0.671 174.819 175.510 -0.033 0.000 0.981 63 N CA 0.528 53.549 53.050 -0.048 0.000 1.736 63 N CB -1.217 37.256 38.487 -0.024 0.000 1.535 63 N HN 0.753 nan 8.380 nan 0.000 0.719 64 M N -0.491 119.087 119.600 -0.038 0.000 2.073 64 M HA 0.401 2.121 4.480 -4.600 0.000 0.261 64 M C -0.227 176.069 176.300 -0.006 0.000 0.928 64 M CA -0.839 54.458 55.300 -0.005 0.000 1.006 64 M CB 1.521 34.137 32.600 0.026 0.000 1.893 64 M HN 0.015 nan 8.290 nan 0.000 0.440 65 K N 0.554 120.951 120.400 -0.006 0.000 2.525 65 K HA 0.035 1.595 4.320 -4.600 0.000 0.192 65 K C 1.197 177.797 176.600 -0.001 0.000 1.029 65 K CA 0.446 56.727 56.287 -0.010 0.000 1.029 65 K CB 0.297 32.791 32.500 -0.011 0.000 0.814 65 K HN 0.710 nan 8.250 nan 0.000 0.503 66 Q N 0.304 120.110 119.800 0.011 0.000 2.432 66 Q HA 0.035 1.615 4.340 -4.600 0.000 0.205 66 Q C 1.571 177.585 176.000 0.022 0.000 0.945 66 Q CA 0.613 56.426 55.803 0.016 0.000 0.924 66 Q CB 0.260 29.012 28.738 0.023 0.000 1.016 66 Q HN 0.285 nan 8.270 nan 0.000 0.503 67 I N -1.200 119.388 120.570 0.030 0.000 2.681 67 I HA 0.125 1.535 4.170 -4.600 0.000 0.247 67 I C 0.887 177.011 176.117 0.011 0.000 1.091 67 I CA 1.078 62.403 61.300 0.041 0.000 1.442 67 I CB 0.729 38.786 38.000 0.095 0.000 1.219 67 I HN 0.136 nan 8.210 nan 0.000 0.451 68 G N -1.211 107.583 108.800 -0.009 0.000 2.345 68 G HA2 0.384 1.584 3.960 -4.600 0.000 0.310 68 G HA3 0.384 1.584 3.960 -4.600 0.000 0.310 68 G C -0.997 173.860 174.900 -0.072 0.000 1.476 68 G CA -0.286 44.791 45.100 -0.038 0.000 0.978 68 G HN 0.076 nan 8.290 nan 0.000 0.656 69 T N -1.231 113.265 114.554 -0.097 0.000 2.840 69 T HA 0.703 2.293 4.350 -4.600 0.000 0.317 69 T C -1.128 173.473 174.700 -0.165 0.000 1.401 69 T CA 0.377 62.394 62.100 -0.138 0.000 1.028 69 T CB 1.392 70.200 68.868 -0.099 0.000 1.317 69 T HN 1.502 nan 8.240 nan 0.000 0.495 70 c N 2.395 120.858 118.600 -0.228 0.000 3.249 70 c HA 0.629 2.439 4.570 -4.600 0.000 0.350 70 c C -2.678 171.264 174.090 -0.246 0.000 1.431 70 c CA -1.009 55.177 56.329 -0.238 0.000 1.209 70 c CB 2.238 44.569 42.510 -0.297 0.000 1.546 70 c HN 0.687 nan 8.230 nan 0.000 0.450 71 P HA 0.332 nan 4.420 nan 0.000 0.282 71 P C -0.879 176.391 177.300 -0.050 0.000 1.262 71 P CA 0.356 63.404 63.100 -0.086 0.000 0.773 71 P CB 0.279 31.962 31.700 -0.027 0.000 0.879 72 F N 3.963 123.882 119.950 -0.051 0.000 2.363 72 F HA 0.638 5.136 4.527 -0.048 0.000 0.332 72 F C 0.738 176.523 175.800 -0.025 0.000 1.039 72 F CA -1.040 56.934 58.000 -0.044 0.000 1.127 72 F CB 0.281 39.261 39.000 -0.033 0.000 1.701 72 F HN 0.172 nan 8.300 nan 0.000 0.532 73 I N -0.925 119.761 120.570 0.194 0.000 3.033 73 I HA 0.588 1.998 4.170 -4.600 0.000 0.306 73 I C -1.619 174.444 176.117 -0.090 0.000 1.473 73 I CA -0.660 60.664 61.300 0.040 0.000 0.951 73 I CB 1.477 39.516 38.000 0.064 0.000 1.338 73 I HN 0.599 nan 8.210 nan 0.000 0.518 74 A N 3.060 125.843 122.820 -0.062 0.000 2.483 74 A HA 0.813 2.373 4.320 -4.600 0.000 0.286 74 A C -0.416 177.135 177.584 -0.054 0.000 1.207 74 A CA -0.564 51.422 52.037 -0.086 0.000 0.764 74 A CB 0.634 19.591 19.000 -0.072 0.000 1.341 74 A HN 0.929 nan 8.150 nan 0.000 0.428 75 I N 0.000 120.538 120.570 -0.054 0.000 2.984 75 I HA 0.000 1.410 4.170 -4.600 0.000 0.288 75 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 75 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494