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 1dfu_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.198 176.300 -0.170 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 F N 2.100 122.026 119.950 -0.039 0.000 2.410 2 F HA 0.500 5.024 4.527 -0.005 0.000 0.348 2 F C 0.453 176.226 175.800 -0.045 0.000 1.106 2 F CA 0.201 58.189 58.000 -0.021 0.000 1.163 2 F CB 1.758 40.747 39.000 -0.020 0.000 1.129 2 F HN 0.382 nan 8.300 nan 0.000 0.516 3 T N 5.485 120.122 114.554 0.138 0.000 2.809 3 T HA 0.585 4.933 4.350 -0.004 0.000 0.284 3 T C -0.310 174.424 174.700 0.058 0.000 0.992 3 T CA -0.447 61.683 62.100 0.050 0.000 0.957 3 T CB 0.669 69.543 68.868 0.009 0.000 0.942 3 T HN 0.281 nan 8.240 nan 0.000 0.439 4 I N 3.549 124.120 120.570 0.001 0.000 2.378 4 I HA 0.370 4.538 4.170 -0.004 0.000 0.291 4 I C -0.170 175.908 176.117 -0.065 0.000 0.992 4 I CA -0.916 60.374 61.300 -0.017 0.000 1.154 4 I CB 1.663 39.625 38.000 -0.064 0.000 1.315 4 I HN 0.506 nan 8.210 nan 0.000 0.448 5 N N 4.563 123.236 118.700 -0.045 0.000 2.438 5 N HA 0.741 5.478 4.740 -0.004 0.000 0.282 5 N C -0.747 174.716 175.510 -0.078 0.000 1.037 5 N CA -0.253 52.763 53.050 -0.057 0.000 0.942 5 N CB 1.816 40.283 38.487 -0.034 0.000 1.136 5 N HN 0.726 nan 8.380 nan 0.000 0.481 6 A N 1.525 124.291 122.820 -0.090 0.000 2.569 6 A HA 0.693 5.010 4.320 -0.004 0.000 0.290 6 A C -1.267 176.272 177.584 -0.075 0.000 1.136 6 A CA -0.710 51.267 52.037 -0.100 0.000 0.710 6 A CB 1.419 20.335 19.000 -0.139 0.000 1.303 6 A HN 0.626 nan 8.150 nan 0.000 0.413 7 E N -0.258 119.902 120.200 -0.067 0.000 2.343 7 E HA 0.514 4.862 4.350 -0.004 0.000 0.270 7 E C -1.241 175.336 176.600 -0.038 0.000 0.895 7 E CA -1.005 55.368 56.400 -0.045 0.000 0.767 7 E CB 2.370 32.049 29.700 -0.034 0.000 1.248 7 E HN 0.387 nan 8.360 nan 0.000 0.440 8 V N 2.412 122.311 119.914 -0.026 0.000 2.637 8 V HA 0.096 4.213 4.120 -0.004 0.000 0.296 8 V C 0.549 176.640 176.094 -0.005 0.000 1.046 8 V CA -0.021 62.272 62.300 -0.013 0.000 1.066 8 V CB 0.293 32.111 31.823 -0.008 0.000 0.968 8 V HN 0.531 nan 8.190 nan 0.000 0.483 9 R N 3.545 124.049 120.500 0.006 0.000 2.543 9 R HA 0.192 4.530 4.340 -0.004 0.000 0.277 9 R C 0.778 177.087 176.300 0.015 0.000 1.074 9 R CA -0.249 55.859 56.100 0.014 0.000 1.076 9 R CB 0.807 31.124 30.300 0.029 0.000 0.993 9 R HN 0.632 nan 8.270 nan 0.000 0.459 10 K N 1.636 122.044 120.400 0.013 0.000 2.356 10 K HA -0.016 4.301 4.320 -0.004 0.000 0.195 10 K C 0.021 176.631 176.600 0.016 0.000 1.037 10 K CA 0.754 57.049 56.287 0.012 0.000 1.014 10 K CB 0.414 32.920 32.500 0.010 0.000 0.815 10 K HN 0.654 nan 8.250 nan 0.000 0.507 11 E N 0.157 120.370 120.200 0.020 0.000 2.413 11 E HA 0.359 4.706 4.350 -0.004 0.000 0.277 11 E C -1.172 175.446 176.600 0.030 0.000 0.958 11 E CA -0.942 55.472 56.400 0.023 0.000 0.779 11 E CB 1.683 31.395 29.700 0.020 0.000 1.278 11 E HN -0.141 nan 8.360 nan 0.000 0.456 12 Q N -0.243 119.575 119.800 0.030 0.000 2.605 12 Q HA 0.734 5.072 4.340 -0.004 0.000 0.296 12 Q C -0.628 175.389 176.000 0.028 0.000 1.056 12 Q CA -0.513 55.311 55.803 0.035 0.000 0.778 12 Q CB 2.489 31.250 28.738 0.038 0.000 1.497 12 Q HN 0.954 nan 8.270 nan 0.000 0.443 13 G N 0.517 109.332 108.800 0.026 0.000 2.541 13 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.686 13 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.686 13 G C -0.078 174.832 174.900 0.018 0.000 1.286 13 G CA -0.027 45.083 45.100 0.017 0.000 0.894 13 G HN 0.601 nan 8.290 nan 0.000 0.575 14 K N -0.217 120.190 120.400 0.011 0.000 2.001 14 K HA -0.107 4.211 4.320 -0.004 0.000 0.214 14 K C 2.707 179.319 176.600 0.020 0.000 1.050 14 K CA 2.812 59.106 56.287 0.012 0.000 0.934 14 K CB -0.959 31.545 32.500 0.007 0.000 0.718 14 K HN 1.001 nan 8.250 nan 0.000 0.443 15 G N 0.376 109.187 108.800 0.018 0.000 2.491 15 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.218 15 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.218 15 G C 1.618 176.534 174.900 0.026 0.000 1.180 15 G CA 1.343 46.455 45.100 0.021 0.000 0.774 15 G HN 0.515 nan 8.290 nan 0.000 0.562 16 A N 0.535 123.372 122.820 0.028 0.000 1.902 16 A HA 0.005 4.322 4.320 -0.004 0.000 0.217 16 A C 2.727 180.338 177.584 0.046 0.000 1.181 16 A CA 2.346 54.404 52.037 0.034 0.000 0.623 16 A CB -0.636 18.384 19.000 0.033 0.000 0.818 16 A HN 0.340 nan 8.150 nan 0.000 0.443 17 S N -0.415 115.317 115.700 0.052 0.000 2.368 17 S HA -0.154 4.314 4.470 -0.004 0.000 0.225 17 S C 2.051 176.695 174.600 0.073 0.000 1.030 17 S CA 1.369 59.613 58.200 0.074 0.000 0.999 17 S CB -0.315 62.928 63.200 0.071 0.000 0.844 17 S HN 0.605 nan 8.310 nan 0.000 0.459 18 R N 0.848 121.380 120.500 0.052 0.000 2.092 18 R HA 0.069 4.406 4.340 -0.004 0.000 0.231 18 R C 2.603 178.930 176.300 0.044 0.000 1.119 18 R CA 0.870 56.998 56.100 0.047 0.000 0.970 18 R CB -0.202 30.119 30.300 0.034 0.000 0.864 18 R HN 0.319 nan 8.270 nan 0.000 0.440 19 R N 0.649 121.173 120.500 0.040 0.000 2.083 19 R HA -0.106 4.231 4.340 -0.004 0.000 0.237 19 R C 2.386 178.712 176.300 0.043 0.000 1.137 19 R CA 1.308 57.429 56.100 0.035 0.000 0.951 19 R CB -0.428 29.890 30.300 0.030 0.000 0.851 19 R HN 0.205 nan 8.270 nan 0.000 0.434 20 L N 0.252 121.509 121.223 0.057 0.000 1.989 20 L HA -0.234 4.103 4.340 -0.004 0.000 0.211 20 L C 2.611 179.533 176.870 0.087 0.000 1.071 20 L CA 1.583 56.466 54.840 0.071 0.000 0.749 20 L CB -0.445 41.667 42.059 0.088 0.000 0.890 20 L HN 0.208 nan 8.230 nan 0.000 0.431 21 R N -0.207 120.350 120.500 0.095 0.000 2.120 21 R HA -0.102 4.236 4.340 -0.004 0.000 0.234 21 R C 2.232 178.547 176.300 0.024 0.000 1.123 21 R CA 1.187 57.334 56.100 0.078 0.000 0.975 21 R CB -0.401 29.943 30.300 0.073 0.000 0.866 21 R HN 0.356 nan 8.270 nan 0.000 0.446 22 A N 0.858 123.693 122.820 0.025 0.000 2.119 22 A HA 0.105 4.423 4.320 -0.004 0.000 0.216 22 A C 1.786 179.377 177.584 0.012 0.000 1.152 22 A CA 1.155 53.197 52.037 0.009 0.000 0.708 22 A CB 0.053 19.061 19.000 0.014 0.000 0.805 22 A HN 0.306 nan 8.150 nan 0.000 0.460 23 A N -0.581 122.255 122.820 0.027 0.000 2.545 23 A HA 0.382 4.700 4.320 -0.004 0.000 0.277 23 A C 0.521 178.131 177.584 0.042 0.000 1.301 23 A CA 0.027 52.081 52.037 0.030 0.000 0.935 23 A CB -0.365 18.654 19.000 0.031 0.000 1.093 23 A HN 0.405 nan 8.150 nan 0.000 0.519 24 N N -0.693 118.032 118.700 0.042 0.000 2.776 24 N HA -0.140 4.598 4.740 -0.004 0.000 0.250 24 N C -0.355 175.251 175.510 0.160 0.000 1.112 24 N CA 1.669 54.762 53.050 0.072 0.000 0.733 24 N CB -1.188 37.338 38.487 0.065 0.000 1.097 24 N HN 0.731 nan 8.380 nan 0.000 0.558 25 K N -0.586 119.916 120.400 0.169 0.000 2.399 25 K HA 0.795 5.113 4.320 -0.004 0.000 0.260 25 K C -0.507 176.292 176.600 0.330 0.000 1.049 25 K CA -0.795 55.617 56.287 0.208 0.000 0.890 25 K CB 1.623 34.169 32.500 0.077 0.000 1.430 25 K HN 0.077 nan 8.250 nan 0.000 0.459 26 F N -1.495 118.523 119.950 0.114 0.000 2.693 26 F HA 0.581 5.108 4.527 -0.001 0.000 0.309 26 F C -3.131 172.741 175.800 0.121 0.000 1.129 26 F CA -2.354 55.720 58.000 0.123 0.000 0.948 26 F CB 1.411 40.508 39.000 0.161 0.000 1.315 26 F HN 0.249 nan 8.300 nan 0.000 0.447 27 P HA 0.611 nan 4.420 nan 0.000 0.279 27 P C -1.364 176.045 177.300 0.182 0.000 1.252 27 P CA -0.147 63.059 63.100 0.178 0.000 0.811 27 P CB 2.012 33.879 31.700 0.278 0.000 1.035 28 A N 1.533 124.381 122.820 0.046 0.000 2.602 28 A HA 0.763 5.080 4.320 -0.004 0.000 0.290 28 A C -1.679 175.946 177.584 0.068 0.000 1.114 28 A CA -0.531 51.438 52.037 -0.115 0.000 0.683 28 A CB 1.248 20.289 19.000 0.069 0.000 1.281 28 A HN 0.485 nan 8.150 nan 0.000 0.416 29 I N -0.054 120.561 120.570 0.074 0.000 2.686 29 I HA 0.663 4.831 4.170 -0.004 0.000 0.295 29 I C -1.505 174.688 176.117 0.126 0.000 1.114 29 I CA -0.700 60.708 61.300 0.181 0.000 1.038 29 I CB 1.704 39.903 38.000 0.332 0.000 1.238 29 I HN 0.536 nan 8.210 nan 0.000 0.420 30 I N 8.470 129.100 120.570 0.099 0.000 2.362 30 I HA 0.430 4.597 4.170 -0.004 0.000 0.289 30 I C -1.184 174.972 176.117 0.065 0.000 0.994 30 I CA -0.635 60.669 61.300 0.007 0.000 1.158 30 I CB 1.124 39.119 38.000 -0.010 0.000 1.315 30 I HN 0.565 nan 8.210 nan 0.000 0.451 31 Y N 3.802 124.153 120.300 0.086 0.000 2.677 31 Y HA 0.952 5.499 4.550 -0.005 0.000 0.334 31 Y C -0.129 175.800 175.900 0.048 0.000 1.154 31 Y CA -1.812 56.323 58.100 0.059 0.000 1.070 31 Y CB 1.140 39.636 38.460 0.060 0.000 1.294 31 Y HN 0.782 nan 8.280 nan 0.000 0.475 32 G N -0.587 108.415 108.800 0.337 0.000 2.576 32 G HA2 0.530 4.487 3.960 -0.004 0.000 0.686 32 G HA3 0.530 4.487 3.960 -0.004 0.000 0.686 32 G C -0.153 174.815 174.900 0.113 0.000 1.242 32 G CA 0.041 45.269 45.100 0.213 0.000 0.819 32 G HN 2.691 nan 8.290 nan 0.000 0.655 33 G N 0.367 109.215 108.800 0.081 0.000 2.642 33 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.231 33 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.231 33 G C 0.856 175.783 174.900 0.044 0.000 1.338 33 G CA 0.810 45.941 45.100 0.051 0.000 0.883 33 G HN 1.400 nan 8.290 nan 0.000 0.570 34 K N 0.683 121.102 120.400 0.032 0.000 2.262 34 K HA 0.096 4.413 4.320 -0.004 0.000 0.200 34 K C 0.728 177.345 176.600 0.028 0.000 1.049 34 K CA 0.578 56.881 56.287 0.026 0.000 0.979 34 K CB 0.016 32.527 32.500 0.018 0.000 0.773 34 K HN 0.478 nan 8.250 nan 0.000 0.474 35 E N 1.204 121.422 120.200 0.030 0.000 2.404 35 E HA 0.128 4.475 4.350 -0.004 0.000 0.261 35 E C -0.124 176.501 176.600 0.042 0.000 1.074 35 E CA -0.055 56.363 56.400 0.029 0.000 0.917 35 E CB 0.576 30.290 29.700 0.024 0.000 0.965 35 E HN 0.160 nan 8.360 nan 0.000 0.433 36 A N 3.326 126.168 122.820 0.038 0.000 2.366 36 A HA 0.378 4.695 4.320 -0.004 0.000 0.249 36 A C -1.996 175.627 177.584 0.066 0.000 1.084 36 A CA -1.032 51.032 52.037 0.046 0.000 0.794 36 A CB -0.565 18.456 19.000 0.035 0.000 1.034 36 A HN 0.345 nan 8.150 nan 0.000 0.491 37 P HA 0.286 nan 4.420 nan 0.000 0.269 37 P C -0.994 176.361 177.300 0.092 0.000 1.209 37 P CA -0.032 63.144 63.100 0.127 0.000 0.776 37 P CB 0.348 32.138 31.700 0.149 0.000 0.876 38 L N 2.519 123.796 121.223 0.090 0.000 2.342 38 L HA 0.622 4.960 4.340 -0.004 0.000 0.276 38 L C -0.592 176.320 176.870 0.069 0.000 0.997 38 L CA -0.796 54.078 54.840 0.057 0.000 0.838 38 L CB 0.754 42.827 42.059 0.024 0.000 1.224 38 L HN 0.378 nan 8.230 nan 0.000 0.416 39 A N 6.955 129.817 122.820 0.069 0.000 2.354 39 A HA 0.666 4.984 4.320 -0.004 0.000 0.281 39 A C -0.170 177.441 177.584 0.045 0.000 1.174 39 A CA -0.340 51.745 52.037 0.081 0.000 0.828 39 A CB -0.271 18.780 19.000 0.084 0.000 1.099 39 A HN 0.811 nan 8.150 nan 0.000 0.516 40 I N -0.338 120.254 120.570 0.036 0.000 3.108 40 I HA 0.823 4.990 4.170 -0.004 0.000 0.312 40 I C -0.485 175.608 176.117 -0.039 0.000 1.095 40 I CA -1.064 60.228 61.300 -0.014 0.000 1.000 40 I CB 2.379 40.349 38.000 -0.050 0.000 1.229 40 I HN 0.703 nan 8.210 nan 0.000 0.454 41 E N 3.183 123.334 120.200 -0.082 0.000 2.266 41 E HA 0.725 5.073 4.350 -0.004 0.000 0.268 41 E C -1.686 174.786 176.600 -0.214 0.000 0.879 41 E CA -0.943 55.376 56.400 -0.135 0.000 0.762 41 E CB 2.834 32.494 29.700 -0.067 0.000 1.199 41 E HN 0.604 nan 8.360 nan 0.000 0.422 42 L N 0.927 121.908 121.223 -0.403 0.000 2.301 42 L HA 0.431 4.769 4.340 -0.004 0.000 0.264 42 L C -0.215 176.502 176.870 -0.255 0.000 1.016 42 L CA -1.293 53.303 54.840 -0.407 0.000 0.821 42 L CB 1.881 43.535 42.059 -0.675 0.000 1.346 42 L HN 0.648 nan 8.230 nan 0.000 0.429 43 D N -0.073 120.276 120.400 -0.084 0.000 2.325 43 D HA 0.008 4.646 4.640 -0.004 0.000 0.251 43 D C 0.730 177.141 176.300 0.184 0.000 1.196 43 D CA 0.164 54.195 54.000 0.052 0.000 0.866 43 D CB 1.051 41.876 40.800 0.041 0.000 1.101 43 D HN 0.600 nan 8.370 nan 0.000 0.476 44 H N 4.068 123.295 119.070 0.262 0.000 2.251 44 H HA -0.190 4.364 4.556 -0.004 0.000 0.294 44 H C 0.806 176.250 175.328 0.193 0.000 1.078 44 H CA 2.534 58.813 56.048 0.385 0.000 1.246 44 H CB 0.279 30.188 29.762 0.246 0.000 1.358 44 H HN 0.441 nan 8.280 nan 0.000 0.488 45 D N 0.123 120.602 120.400 0.132 0.000 2.116 45 D HA -0.143 4.495 4.640 -0.004 0.000 0.193 45 D C 2.157 178.442 176.300 -0.024 0.000 0.998 45 D CA 1.489 55.515 54.000 0.043 0.000 0.836 45 D CB -0.160 40.711 40.800 0.119 0.000 0.951 45 D HN 0.453 nan 8.370 nan 0.000 0.449 46 K N 0.114 120.526 120.400 0.020 0.000 2.009 46 K HA -0.088 4.230 4.320 -0.004 0.000 0.210 46 K C 2.174 178.774 176.600 0.001 0.000 1.049 46 K CA 0.898 57.198 56.287 0.021 0.000 0.929 46 K CB -0.283 32.241 32.500 0.040 0.000 0.714 46 K HN 0.027 nan 8.250 nan 0.000 0.440 47 V N 1.429 121.349 119.914 0.010 0.000 2.427 47 V HA -0.246 3.872 4.120 -0.004 0.000 0.248 47 V C 2.293 178.258 176.094 -0.215 0.000 1.051 47 V CA 1.591 63.880 62.300 -0.017 0.000 1.048 47 V CB -0.359 31.569 31.823 0.175 0.000 0.666 47 V HN 0.351 nan 8.190 nan 0.000 0.456 48 M N 1.173 120.611 119.600 -0.271 0.000 2.108 48 M HA -0.156 4.321 4.480 -0.004 0.000 0.261 48 M C 1.842 178.016 176.300 -0.210 0.000 1.066 48 M CA 1.851 56.953 55.300 -0.331 0.000 1.107 48 M CB -0.781 31.562 32.600 -0.427 0.000 1.356 48 M HN 0.322 nan 8.290 nan 0.000 0.406 49 N N -0.233 118.391 118.700 -0.125 0.000 2.142 49 N HA -0.111 4.627 4.740 -0.004 0.000 0.186 49 N C 1.790 177.278 175.510 -0.038 0.000 1.023 49 N CA 1.823 54.841 53.050 -0.054 0.000 0.852 49 N CB -0.439 38.044 38.487 -0.007 0.000 0.998 49 N HN 0.486 nan 8.380 nan 0.000 0.424 50 M N 0.818 120.390 119.600 -0.046 0.000 2.065 50 M HA -0.223 4.255 4.480 -0.004 0.000 0.259 50 M C 1.862 178.038 176.300 -0.207 0.000 1.069 50 M CA 1.643 56.975 55.300 0.052 0.000 1.110 50 M CB -0.331 32.347 32.600 0.130 0.000 1.328 50 M HN 0.120 nan 8.290 nan 0.000 0.405 51 Q N 0.218 119.578 119.800 -0.733 0.000 2.515 51 Q HA 0.080 4.417 4.340 -0.004 0.000 0.212 51 Q C 1.349 177.210 176.000 -0.233 0.000 0.970 51 Q CA 1.247 56.457 55.803 -0.987 0.000 0.941 51 Q CB -0.678 27.237 28.738 -1.371 0.000 0.998 51 Q HN 0.410 nan 8.270 nan 0.000 0.518 52 A N 0.773 123.523 122.820 -0.116 0.000 2.066 52 A HA -0.013 4.304 4.320 -0.004 0.000 0.218 52 A C 0.530 178.155 177.584 0.070 0.000 1.157 52 A CA 0.427 52.460 52.037 -0.006 0.000 0.670 52 A CB -0.066 18.932 19.000 -0.004 0.000 0.804 52 A HN 0.307 nan 8.150 nan 0.000 0.453 53 K N -0.088 120.383 120.400 0.118 0.000 2.234 53 K HA 0.504 4.822 4.320 -0.004 0.000 0.282 53 K C 1.008 177.746 176.600 0.229 0.000 1.039 53 K CA 0.145 56.550 56.287 0.197 0.000 0.928 53 K CB 1.326 34.020 32.500 0.323 0.000 1.039 53 K HN 0.149 nan 8.250 nan 0.000 0.470 54 A N 3.472 126.415 122.820 0.206 0.000 2.024 54 A HA -0.212 4.106 4.320 -0.004 0.000 0.220 54 A C 1.504 179.234 177.584 0.244 0.000 1.164 54 A CA 1.559 53.733 52.037 0.228 0.000 0.643 54 A CB -0.358 18.733 19.000 0.152 0.000 0.806 54 A HN 0.840 nan 8.150 nan 0.000 0.451 55 E N -1.052 119.297 120.200 0.248 0.000 2.265 55 E HA -0.129 4.218 4.350 -0.004 0.000 0.196 55 E C 1.417 178.095 176.600 0.129 0.000 0.996 55 E CA 0.886 57.436 56.400 0.251 0.000 0.832 55 E CB -0.518 29.403 29.700 0.369 0.000 0.756 55 E HN 0.733 nan 8.360 nan 0.000 0.491 56 F N -0.230 119.570 119.950 -0.251 0.000 2.202 56 F HA -0.229 4.295 4.527 -0.005 0.000 0.301 56 F C 1.090 176.494 175.800 -0.659 0.000 1.082 56 F CA 1.339 58.825 58.000 -0.857 0.000 1.313 56 F CB 0.048 38.469 39.000 -0.964 0.000 1.024 56 F HN 0.043 nan 8.300 nan 0.000 0.495 57 Y N -0.977 119.338 120.300 0.025 0.000 2.457 57 Y HA 0.089 4.637 4.550 -0.003 0.000 0.263 57 Y C 2.122 178.000 175.900 -0.037 0.000 1.164 57 Y CA 0.408 58.503 58.100 -0.008 0.000 1.274 57 Y CB -0.063 38.436 38.460 0.064 0.000 1.097 57 Y HN 0.145 nan 8.280 nan 0.000 0.523 58 S N -2.238 113.494 115.700 0.052 0.000 2.575 58 S HA 0.166 4.633 4.470 -0.004 0.000 0.230 58 S C 0.354 174.959 174.600 0.009 0.000 1.062 58 S CA -0.422 57.807 58.200 0.049 0.000 0.913 58 S CB 0.162 63.408 63.200 0.077 0.000 0.837 58 S HN 0.192 nan 8.310 nan 0.000 0.487 59 E N 1.310 121.504 120.200 -0.010 0.000 2.345 59 E HA 0.445 4.792 4.350 -0.004 0.000 0.259 59 E C -1.039 175.528 176.600 -0.055 0.000 1.117 59 E CA -0.602 55.802 56.400 0.006 0.000 0.913 59 E CB 1.342 31.110 29.700 0.113 0.000 1.057 59 E HN 0.031 nan 8.360 nan 0.000 0.432 60 V N 3.302 123.202 119.914 -0.024 0.000 2.461 60 V HA 0.139 4.257 4.120 -0.004 0.000 0.275 60 V C 0.127 176.193 176.094 -0.046 0.000 1.047 60 V CA -0.038 62.234 62.300 -0.046 0.000 0.955 60 V CB 0.136 31.943 31.823 -0.027 0.000 0.988 60 V HN 0.392 nan 8.190 nan 0.000 0.471 61 L N 4.170 125.329 121.223 -0.107 0.000 2.358 61 L HA 0.658 4.996 4.340 -0.004 0.000 0.268 61 L C 0.208 177.013 176.870 -0.109 0.000 1.032 61 L CA -0.526 54.249 54.840 -0.108 0.000 0.805 61 L CB 1.541 43.438 42.059 -0.271 0.000 1.253 61 L HN 0.443 nan 8.230 nan 0.000 0.452 62 T N 2.018 116.522 114.554 -0.084 0.000 2.786 62 T HA 0.575 4.922 4.350 -0.004 0.000 0.283 62 T C -0.268 174.348 174.700 -0.140 0.000 0.992 62 T CA -0.226 61.814 62.100 -0.099 0.000 0.954 62 T CB 0.874 69.709 68.868 -0.055 0.000 0.934 62 T HN 0.259 nan 8.240 nan 0.000 0.440 63 I N 3.240 123.692 120.570 -0.198 0.000 2.339 63 I HA 0.356 4.524 4.170 -0.004 0.000 0.290 63 I C -0.280 175.746 176.117 -0.152 0.000 0.994 63 I CA -0.980 60.181 61.300 -0.231 0.000 1.191 63 I CB 1.656 39.429 38.000 -0.379 0.000 1.343 63 I HN 0.271 nan 8.210 nan 0.000 0.458 64 V N 7.763 127.607 119.914 -0.116 0.000 2.334 64 V HA 0.319 4.436 4.120 -0.004 0.000 0.267 64 V C -0.037 176.008 176.094 -0.082 0.000 1.040 64 V CA -0.406 61.844 62.300 -0.083 0.000 0.866 64 V CB 1.403 33.191 31.823 -0.059 0.000 1.019 64 V HN 0.500 nan 8.190 nan 0.000 0.468 65 V N 4.411 124.279 119.914 -0.078 0.000 3.001 65 V HA 0.670 4.788 4.120 -0.004 0.000 0.314 65 V C 0.382 176.447 176.094 -0.049 0.000 1.099 65 V CA 0.313 62.572 62.300 -0.067 0.000 0.989 65 V CB 1.917 33.694 31.823 -0.077 0.000 1.040 65 V HN 0.966 nan 8.190 nan 0.000 0.434 66 D N 3.599 123.977 120.400 -0.038 0.000 4.134 66 D HA -0.185 4.453 4.640 -0.004 0.000 0.141 66 D C 0.947 177.231 176.300 -0.028 0.000 0.779 66 D CA 2.718 56.701 54.000 -0.029 0.000 1.126 66 D CB -1.515 39.269 40.800 -0.026 0.000 0.523 66 D HN 1.256 nan 8.370 nan 0.000 0.513 67 G N 0.076 108.860 108.800 -0.027 0.000 3.443 67 G HA2 0.291 4.249 3.960 -0.004 0.000 0.252 67 G HA3 0.291 4.249 3.960 -0.004 0.000 0.252 67 G C 0.178 175.061 174.900 -0.028 0.000 1.015 67 G CA 0.653 45.738 45.100 -0.025 0.000 0.891 67 G HN 0.637 nan 8.290 nan 0.000 0.510 68 K N 0.841 121.221 120.400 -0.032 0.000 2.306 68 K HA 0.613 4.930 4.320 -0.004 0.000 0.236 68 K C -1.317 175.255 176.600 -0.046 0.000 1.013 68 K CA -0.559 55.708 56.287 -0.034 0.000 0.857 68 K CB 2.131 34.613 32.500 -0.030 0.000 1.214 68 K HN -0.024 nan 8.250 nan 0.000 0.449 69 E N 0.756 120.928 120.200 -0.046 0.000 2.242 69 E HA 0.297 4.644 4.350 -0.004 0.000 0.275 69 E C 0.331 176.893 176.600 -0.063 0.000 1.002 69 E CA -0.288 56.076 56.400 -0.059 0.000 0.841 69 E CB 1.651 31.321 29.700 -0.050 0.000 1.109 69 E HN 0.499 nan 8.360 nan 0.000 0.394 70 I N 1.102 121.621 120.570 -0.085 0.000 3.790 70 I HA 0.022 4.189 4.170 -0.004 0.000 0.305 70 I C -0.500 175.569 176.117 -0.080 0.000 1.253 70 I CA -0.104 61.146 61.300 -0.083 0.000 1.355 70 I CB 0.414 38.352 38.000 -0.103 0.000 1.137 70 I HN 0.359 nan 8.210 nan 0.000 0.435 71 K N 2.237 122.580 120.400 -0.094 0.000 6.568 71 K HA -0.083 4.235 4.320 -0.004 0.000 0.743 71 K C -0.748 175.803 176.600 -0.083 0.000 1.943 71 K CA 0.440 56.679 56.287 -0.080 0.000 1.677 71 K CB -1.213 31.257 32.500 -0.051 0.000 1.940 71 K HN 0.288 nan 8.250 nan 0.000 0.318 72 V N -1.197 118.657 119.914 -0.101 0.000 3.181 72 V HA 0.806 4.923 4.120 -0.004 0.000 0.307 72 V C -0.582 175.478 176.094 -0.057 0.000 1.310 72 V CA -1.113 61.144 62.300 -0.072 0.000 1.067 72 V CB 2.755 34.522 31.823 -0.092 0.000 1.081 72 V HN 0.554 nan 8.190 nan 0.000 0.453 73 K N 0.691 121.083 120.400 -0.014 0.000 2.426 73 K HA 0.824 5.141 4.320 -0.004 0.000 0.251 73 K C -0.633 175.955 176.600 -0.019 0.000 0.941 73 K CA -0.351 55.907 56.287 -0.048 0.000 0.808 73 K CB 2.392 34.869 32.500 -0.039 0.000 1.265 73 K HN 1.225 nan 8.250 nan 0.000 0.432 74 A N 1.625 124.370 122.820 -0.124 0.000 2.491 74 A HA 0.012 4.329 4.320 -0.004 0.000 0.261 74 A C 0.686 178.239 177.584 -0.053 0.000 1.101 74 A CA 0.248 52.181 52.037 -0.173 0.000 0.772 74 A CB 0.549 19.427 19.000 -0.205 0.000 1.043 74 A HN 0.763 nan 8.150 nan 0.000 0.501 75 Q N 1.221 120.955 119.800 -0.109 0.000 2.402 75 Q HA 0.147 4.485 4.340 -0.004 0.000 0.231 75 Q C -0.121 175.890 176.000 0.019 0.000 0.888 75 Q CA 1.081 56.871 55.803 -0.021 0.000 0.938 75 Q CB 0.605 29.327 28.738 -0.028 0.000 1.086 75 Q HN 0.850 nan 8.270 nan 0.000 0.543 76 D N -1.282 119.107 120.400 -0.018 0.000 2.685 76 D HA 0.329 4.966 4.640 -0.004 0.000 0.236 76 D C -1.600 174.703 176.300 0.004 0.000 1.233 76 D CA -0.346 53.667 54.000 0.022 0.000 0.760 76 D CB 1.723 42.564 40.800 0.068 0.000 1.410 76 D HN -0.111 nan 8.370 nan 0.000 0.439 77 V N 2.209 122.136 119.914 0.023 0.000 2.808 77 V HA 0.379 4.497 4.120 -0.004 0.000 0.308 77 V C -0.738 175.366 176.094 0.015 0.000 1.099 77 V CA -0.710 61.602 62.300 0.022 0.000 0.920 77 V CB 2.071 33.923 31.823 0.049 0.000 1.014 77 V HN 0.467 nan 8.190 nan 0.000 0.425 78 Q N 3.771 123.594 119.800 0.038 0.000 2.333 78 Q HA 0.609 4.946 4.340 -0.004 0.000 0.265 78 Q C -0.770 175.218 176.000 -0.021 0.000 0.989 78 Q CA -0.573 55.245 55.803 0.024 0.000 0.842 78 Q CB 2.604 31.388 28.738 0.075 0.000 1.262 78 Q HN 0.579 nan 8.270 nan 0.000 0.451 79 R N 0.649 121.125 120.500 -0.040 0.000 2.668 79 R HA 0.310 4.647 4.340 -0.004 0.000 0.279 79 R C -0.541 175.734 176.300 -0.042 0.000 0.976 79 R CA -1.017 55.056 56.100 -0.044 0.000 0.978 79 R CB 1.124 31.398 30.300 -0.044 0.000 1.133 79 R HN 0.562 nan 8.270 nan 0.000 0.484 80 H N 2.384 121.382 119.070 -0.120 0.000 3.001 80 H HA -0.008 4.546 4.556 -0.004 0.000 0.334 80 H C -1.522 173.710 175.328 -0.161 0.000 1.034 80 H CA -0.584 55.361 56.048 -0.172 0.000 1.420 80 H CB 0.966 30.587 29.762 -0.235 0.000 1.405 80 H HN 0.341 nan 8.280 nan 0.000 0.593 81 P HA -0.186 nan 4.420 nan 0.000 0.216 81 P C -0.373 176.941 177.300 0.023 0.000 1.153 81 P CA 1.856 64.817 63.100 -0.231 0.000 0.858 81 P CB 0.070 31.605 31.700 -0.275 0.000 0.789 82 Y N -4.408 115.995 120.300 0.172 0.000 2.779 82 Y HA 0.528 5.076 4.550 -0.003 0.000 0.251 82 Y C -0.243 175.772 175.900 0.192 0.000 1.145 82 Y CA -1.042 57.161 58.100 0.171 0.000 1.201 82 Y CB -0.173 38.351 38.460 0.107 0.000 1.281 82 Y HN -0.309 nan 8.280 nan 0.000 0.563 83 K N 1.243 121.735 120.400 0.153 0.000 2.426 83 K HA 0.450 4.768 4.320 -0.004 0.000 0.251 83 K C -3.030 173.545 176.600 -0.041 0.000 0.941 83 K CA -2.066 54.175 56.287 -0.076 0.000 0.808 83 K CB 2.290 34.449 32.500 -0.569 0.000 1.265 83 K HN -0.236 nan 8.250 nan 0.000 0.432 84 P HA 0.093 nan 4.420 nan 0.000 0.235 84 P C -1.397 175.902 177.300 -0.001 0.000 1.765 84 P CA 0.244 63.339 63.100 -0.009 0.000 1.034 84 P CB 0.007 31.708 31.700 0.001 0.000 1.984 85 K N 0.592 120.986 120.400 -0.010 0.000 2.512 85 K HA 0.490 4.808 4.320 -0.004 0.000 0.263 85 K C -0.746 175.883 176.600 0.049 0.000 0.966 85 K CA -0.951 55.368 56.287 0.053 0.000 0.851 85 K CB 2.185 34.548 32.500 -0.229 0.000 1.395 85 K HN 0.036 nan 8.250 nan 0.000 0.440 86 L N 2.372 123.652 121.223 0.095 0.000 2.292 86 L HA 0.247 4.585 4.340 -0.004 0.000 0.284 86 L C 1.342 177.991 176.870 -0.369 0.000 1.065 86 L CA -0.035 54.610 54.840 -0.324 0.000 0.806 86 L CB 1.340 42.903 42.059 -0.827 0.000 1.175 86 L HN 0.771 nan 8.230 nan 0.000 0.431 87 Q N 1.969 121.659 119.800 -0.183 0.000 2.324 87 Q HA 0.034 4.371 4.340 -0.004 0.000 0.207 87 Q C -0.275 175.839 176.000 0.189 0.000 0.928 87 Q CA 0.542 56.345 55.803 -0.000 0.000 0.890 87 Q CB 0.654 29.407 28.738 0.027 0.000 1.001 87 Q HN 0.721 nan 8.270 nan 0.000 0.517 88 H N -1.549 117.545 119.070 0.040 0.000 3.024 88 H HA 0.497 5.051 4.556 -0.004 0.000 0.324 88 H C -1.918 173.509 175.328 0.163 0.000 1.347 88 H CA -0.632 55.550 56.048 0.225 0.000 1.182 88 H CB 1.091 30.938 29.762 0.141 0.000 1.889 88 H HN 0.084 nan 8.280 nan 0.000 0.528 89 I N 2.644 122.979 120.570 -0.390 0.000 2.656 89 I HA 0.233 4.400 4.170 -0.004 0.000 0.292 89 I C -1.085 174.675 176.117 -0.596 0.000 1.144 89 I CA -0.838 60.238 61.300 -0.374 0.000 1.038 89 I CB 2.133 39.942 38.000 -0.320 0.000 1.244 89 I HN 0.549 nan 8.210 nan 0.000 0.420 90 D N 5.277 125.431 120.400 -0.409 0.000 2.193 90 D HA 0.528 5.166 4.640 -0.004 0.000 0.244 90 D C -1.128 174.828 176.300 -0.574 0.000 1.064 90 D CA 0.282 54.105 54.000 -0.295 0.000 0.845 90 D CB 1.277 42.080 40.800 0.005 0.000 1.148 90 D HN 0.098 nan 8.370 nan 0.000 0.464 91 F N 0.954 120.683 119.950 -0.369 0.000 2.507 91 F HA 0.406 4.932 4.527 -0.001 0.000 0.325 91 F C 0.031 175.518 175.800 -0.522 0.000 1.116 91 F CA -1.151 56.647 58.000 -0.336 0.000 0.930 91 F CB 1.829 40.685 39.000 -0.239 0.000 1.146 91 F HN -0.018 nan 8.300 nan 0.000 0.447 92 V N 5.296 125.098 119.914 -0.186 0.000 2.435 92 V HA 0.503 4.620 4.120 -0.004 0.000 0.290 92 V C -0.008 176.053 176.094 -0.055 0.000 1.030 92 V CA -0.792 61.396 62.300 -0.187 0.000 0.881 92 V CB 1.252 33.039 31.823 -0.060 0.000 0.983 92 V HN 0.693 nan 8.190 nan 0.000 0.445 93 R N 4.178 124.660 120.500 -0.029 0.000 2.640 93 R HA 0.462 4.800 4.340 -0.004 0.000 0.270 93 R C 0.077 176.374 176.300 -0.005 0.000 1.024 93 R CA 0.610 56.701 56.100 -0.014 0.000 1.085 93 R CB 0.673 30.976 30.300 0.005 0.000 0.963 93 R HN 0.885 nan 8.270 nan 0.000 0.426 94 A N 0.000 122.811 122.820 -0.016 0.000 2.254 94 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 94 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 94 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486