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 1xb9_1_I DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVAL 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.558 174.600 -0.070 0.000 1.055 15 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 15 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 16 Q N 0.786 120.538 119.800 -0.080 0.000 2.433 16 Q HA 0.692 5.031 4.340 -0.001 0.000 0.279 16 Q C -1.743 174.112 176.000 -0.242 0.000 1.105 16 Q CA -0.805 54.866 55.803 -0.219 0.000 0.815 16 Q CB 1.808 30.449 28.738 -0.161 0.000 1.403 16 Q HN 0.282 nan 8.270 nan 0.000 0.435 17 N N 1.188 119.578 118.700 -0.518 0.000 2.519 17 N HA 0.417 5.156 4.740 -0.001 0.000 0.291 17 N C -2.101 173.132 175.510 -0.462 0.000 1.107 17 N CA -0.172 52.711 53.050 -0.279 0.000 0.904 17 N CB 0.803 39.203 38.487 -0.145 0.000 1.500 17 N HN 0.376 nan 8.380 nan 0.000 0.510 18 F N 1.458 121.446 119.950 0.062 0.000 2.579 18 F HA 0.553 5.080 4.527 -0.001 0.000 0.324 18 F C 0.609 176.493 175.800 0.140 0.000 1.058 18 F CA -0.947 57.100 58.000 0.077 0.000 0.944 18 F CB 1.248 40.280 39.000 0.054 0.000 1.245 18 F HN 0.099 nan 8.300 nan 0.000 0.477 19 L N 1.745 123.165 121.223 0.327 0.000 2.467 19 L HA 0.185 4.524 4.340 -0.001 0.000 0.270 19 L C -0.778 176.292 176.870 0.334 0.000 1.205 19 L CA 0.160 55.150 54.840 0.250 0.000 0.828 19 L CB 0.523 42.671 42.059 0.150 0.000 1.101 19 L HN 0.552 nan 8.230 nan 0.000 0.479 20 F N 1.030 121.061 119.950 0.134 0.000 2.591 20 F HA 0.763 5.289 4.527 -0.001 0.000 0.309 20 F C -0.176 175.633 175.800 0.016 0.000 1.098 20 F CA -0.332 57.727 58.000 0.099 0.000 0.937 20 F CB 2.047 41.104 39.000 0.095 0.000 1.250 20 F HN 0.393 nan 8.300 nan 0.000 0.447 21 G N 1.805 109.749 108.800 -1.427 0.000 2.623 21 G HA2 0.618 4.578 3.960 -0.001 0.000 0.290 21 G HA3 0.618 4.578 3.960 -0.001 0.000 0.290 21 G C -1.990 172.215 174.900 -1.158 0.000 1.437 21 G CA -0.362 44.091 45.100 -1.078 0.000 0.798 21 G HN 1.526 nan 8.290 nan 0.000 0.488 22 C N -0.845 118.060 119.300 -0.660 0.000 3.241 22 C HA 0.852 5.311 4.460 -0.001 0.000 0.348 22 C C -0.991 173.849 174.990 -0.251 0.000 1.180 22 C CA -0.982 57.738 59.018 -0.496 0.000 1.273 22 C CB 1.230 28.507 27.740 -0.772 0.000 1.620 22 C HN 1.055 nan 8.230 nan 0.000 0.510 23 E N 1.564 121.632 120.200 -0.221 0.000 2.171 23 E HA 0.724 5.073 4.350 -0.001 0.000 0.271 23 E C -1.336 175.130 176.600 -0.223 0.000 0.916 23 E CA -0.581 55.597 56.400 -0.369 0.000 0.774 23 E CB 1.204 30.661 29.700 -0.406 0.000 1.128 23 E HN 0.745 nan 8.360 nan 0.000 0.403 24 L N 5.288 126.369 121.223 -0.236 0.000 2.322 24 L HA 0.566 4.905 4.340 -0.001 0.000 0.281 24 L C -0.126 176.670 176.870 -0.124 0.000 1.014 24 L CA -0.656 54.119 54.840 -0.108 0.000 0.815 24 L CB 1.234 43.265 42.059 -0.046 0.000 1.247 24 L HN 0.564 nan 8.230 nan 0.000 0.421 25 K N 1.349 121.709 120.400 -0.065 0.000 2.533 25 K HA 0.678 4.998 4.320 -0.001 0.000 0.284 25 K C 0.258 176.851 176.600 -0.012 0.000 1.025 25 K CA -0.504 55.756 56.287 -0.045 0.000 0.900 25 K CB 1.547 34.008 32.500 -0.065 0.000 1.519 25 K HN 0.310 nan 8.250 nan 0.000 0.432 26 A N 0.724 123.543 122.820 -0.001 0.000 1.940 26 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 26 A C 1.346 178.931 177.584 0.001 0.000 1.176 26 A CA 2.337 54.376 52.037 0.003 0.000 0.631 26 A CB -1.078 17.926 19.000 0.006 0.000 0.814 26 A HN 0.863 nan 8.150 nan 0.000 0.446 27 D N -1.929 118.470 120.400 -0.000 0.000 2.340 27 D HA 0.178 4.818 4.640 -0.001 0.000 0.220 27 D C 0.429 176.730 176.300 0.002 0.000 1.039 27 D CA 0.455 54.456 54.000 0.001 0.000 0.866 27 D CB 0.015 40.816 40.800 0.002 0.000 0.913 27 D HN 0.298 nan 8.370 nan 0.000 0.523 28 K N 0.305 120.706 120.400 0.001 0.000 2.790 28 K HA 0.220 4.539 4.320 -0.001 0.000 0.253 28 K C 0.208 176.815 176.600 0.012 0.000 1.082 28 K CA -0.370 55.923 56.287 0.009 0.000 1.067 28 K CB 0.899 33.407 32.500 0.013 0.000 1.284 28 K HN -0.303 nan 8.250 nan 0.000 0.529 29 K N 1.242 121.651 120.400 0.015 0.000 2.361 29 K HA 0.093 4.412 4.320 -0.001 0.000 0.196 29 K C -0.397 176.224 176.600 0.035 0.000 1.039 29 K CA 0.654 56.952 56.287 0.018 0.000 1.001 29 K CB 0.528 33.036 32.500 0.013 0.000 0.795 29 K HN 0.528 nan 8.250 nan 0.000 0.495 30 E N -0.086 120.143 120.200 0.047 0.000 2.238 30 E HA 0.234 4.583 4.350 -0.001 0.000 0.267 30 E C -1.747 174.930 176.600 0.127 0.000 0.887 30 E CA -0.764 55.677 56.400 0.068 0.000 0.769 30 E CB 1.920 31.637 29.700 0.028 0.000 1.187 30 E HN -0.061 nan 8.360 nan 0.000 0.416 31 Y N 1.197 121.522 120.300 0.042 0.000 2.331 31 Y HA 0.262 4.811 4.550 -0.001 0.000 0.334 31 Y C -0.686 175.269 175.900 0.092 0.000 0.960 31 Y CA -0.590 57.557 58.100 0.078 0.000 1.130 31 Y CB 1.809 40.343 38.460 0.124 0.000 1.164 31 Y HN 0.405 nan 8.280 nan 0.000 0.458 32 S N 7.510 122.934 115.700 -0.461 0.000 2.399 32 S HA 0.300 4.769 4.470 -0.001 0.000 0.301 32 S C -1.016 173.382 174.600 -0.337 0.000 1.093 32 S CA -0.440 57.581 58.200 -0.298 0.000 1.077 32 S CB -0.473 62.582 63.200 -0.241 0.000 0.980 32 S HN 0.549 nan 8.310 nan 0.000 0.494 33 F N 6.083 125.948 119.950 -0.141 0.000 2.404 33 F HA 0.557 5.084 4.527 -0.001 0.000 0.358 33 F C 0.095 175.832 175.800 -0.106 0.000 1.120 33 F CA -0.242 57.730 58.000 -0.046 0.000 1.144 33 F CB 0.368 39.373 39.000 0.009 0.000 1.133 33 F HN 0.431 nan 8.300 nan 0.000 0.495 34 K N 5.121 125.195 120.400 -0.543 0.000 2.502 34 K HA 0.729 5.049 4.320 -0.001 0.000 0.257 34 K C -1.848 174.422 176.600 -0.550 0.000 0.938 34 K CA -1.050 54.989 56.287 -0.413 0.000 0.819 34 K CB 2.920 35.265 32.500 -0.257 0.000 1.333 34 K HN 0.456 nan 8.250 nan 0.000 0.434 35 V N 1.538 121.202 119.914 -0.416 0.000 3.048 35 V HA 0.333 4.453 4.120 -0.001 0.000 0.303 35 V C -1.863 174.069 176.094 -0.270 0.000 1.214 35 V CA -0.574 61.478 62.300 -0.414 0.000 0.984 35 V CB 2.360 33.808 31.823 -0.625 0.000 1.054 35 V HN 0.876 nan 8.190 nan 0.000 0.430 36 E N 3.700 123.766 120.200 -0.225 0.000 2.216 36 E HA 0.614 4.963 4.350 -0.001 0.000 0.260 36 E C -1.695 174.848 176.600 -0.094 0.000 0.880 36 E CA -0.410 55.913 56.400 -0.129 0.000 0.765 36 E CB 1.476 31.119 29.700 -0.094 0.000 1.174 36 E HN 0.647 nan 8.360 nan 0.000 0.417 37 D N 3.498 123.880 120.400 -0.029 0.000 2.966 37 D HA 0.039 4.679 4.640 -0.001 0.000 0.222 37 D C -0.521 175.818 176.300 0.065 0.000 1.292 37 D CA -0.338 53.694 54.000 0.054 0.000 0.907 37 D CB 1.393 42.314 40.800 0.201 0.000 1.621 37 D HN 0.692 nan 8.370 nan 0.000 0.557 38 D N 1.616 122.046 120.400 0.051 0.000 2.350 38 D HA -0.014 4.625 4.640 -0.001 0.000 0.213 38 D C 0.477 176.807 176.300 0.050 0.000 1.031 38 D CA 0.370 54.395 54.000 0.042 0.000 0.861 38 D CB 0.776 41.591 40.800 0.026 0.000 0.926 38 D HN 0.467 nan 8.370 nan 0.000 0.520 39 E N 0.249 120.488 120.200 0.064 0.000 2.332 39 E HA 0.119 4.469 4.350 -0.001 0.000 0.202 39 E C -0.011 176.625 176.600 0.059 0.000 0.877 39 E CA 0.022 56.454 56.400 0.054 0.000 0.979 39 E CB 0.275 30.003 29.700 0.047 0.000 0.969 39 E HN 0.178 nan 8.360 nan 0.000 0.495 40 N N 1.215 119.966 118.700 0.085 0.000 2.370 40 N HA 0.129 4.869 4.740 -0.001 0.000 0.303 40 N C -0.892 174.672 175.510 0.090 0.000 1.103 40 N CA -0.585 52.498 53.050 0.054 0.000 0.848 40 N CB 1.763 40.258 38.487 0.012 0.000 1.235 40 N HN -0.041 nan 8.380 nan 0.000 0.496 41 E N 1.685 121.903 120.200 0.030 0.000 2.266 41 E HA 0.166 4.515 4.350 -0.001 0.000 0.277 41 E C -1.073 175.525 176.600 -0.003 0.000 1.018 41 E CA -0.272 56.182 56.400 0.089 0.000 0.840 41 E CB 0.645 30.383 29.700 0.065 0.000 1.082 41 E HN 0.600 nan 8.360 nan 0.000 0.395 42 H N 2.690 121.849 119.070 0.147 0.000 2.569 42 H HA 0.366 4.921 4.556 -0.001 0.000 0.357 42 H C -0.451 174.971 175.328 0.157 0.000 1.153 42 H CA -0.750 55.433 56.048 0.226 0.000 1.193 42 H CB 1.854 31.795 29.762 0.298 0.000 1.602 42 H HN 0.441 nan 8.280 nan 0.000 0.523 43 Q N 1.726 121.666 119.800 0.233 0.000 2.331 43 Q HA 0.255 4.594 4.340 -0.001 0.000 0.272 43 Q C -1.262 174.706 176.000 -0.054 0.000 1.062 43 Q CA -1.062 54.793 55.803 0.086 0.000 0.806 43 Q CB 3.398 32.175 28.738 0.066 0.000 1.312 43 Q HN 0.302 nan 8.270 nan 0.000 0.431 44 L N 1.600 122.632 121.223 -0.318 0.000 2.257 44 L HA 0.423 4.762 4.340 -0.001 0.000 0.290 44 L C -0.732 175.945 176.870 -0.322 0.000 1.044 44 L CA 0.294 54.766 54.840 -0.614 0.000 0.810 44 L CB 1.547 42.758 42.059 -1.413 0.000 1.193 44 L HN 0.499 nan 8.230 nan 0.000 0.425 45 S N 6.248 121.844 115.700 -0.173 0.000 2.423 45 S HA 0.523 4.993 4.470 -0.001 0.000 0.317 45 S C -0.357 174.223 174.600 -0.034 0.000 1.065 45 S CA -0.703 57.464 58.200 -0.055 0.000 1.111 45 S CB -0.156 63.053 63.200 0.015 0.000 0.968 45 S HN 0.605 nan 8.310 nan 0.000 0.474 46 L N 5.968 127.176 121.223 -0.025 0.000 2.331 46 L HA 0.494 4.833 4.340 -0.001 0.000 0.278 46 L C 1.507 178.425 176.870 0.080 0.000 1.106 46 L CA -0.679 54.168 54.840 0.011 0.000 0.824 46 L CB 0.619 42.650 42.059 -0.047 0.000 1.142 46 L HN 0.601 nan 8.230 nan 0.000 0.443 47 R N 1.145 121.695 120.500 0.083 0.000 2.086 47 R HA 0.227 4.566 4.340 -0.001 0.000 0.194 47 R C 0.396 176.737 176.300 0.069 0.000 1.312 47 R CA 0.807 56.952 56.100 0.074 0.000 1.145 47 R CB 0.221 30.562 30.300 0.067 0.000 1.050 47 R HN 0.757 nan 8.270 nan 0.000 0.479 48 T N -0.946 113.647 114.554 0.064 0.000 2.908 48 T HA 0.652 5.001 4.350 -0.001 0.000 0.290 48 T C -0.287 174.448 174.700 0.060 0.000 1.034 48 T CA -0.721 61.411 62.100 0.054 0.000 1.010 48 T CB 2.395 71.285 68.868 0.036 0.000 1.068 48 T HN -0.140 nan 8.240 nan 0.000 0.481 49 V N 2.504 122.451 119.914 0.055 0.000 2.495 49 V HA 0.818 4.937 4.120 -0.001 0.000 0.298 49 V C 0.016 176.139 176.094 0.049 0.000 1.031 49 V CA -0.637 61.697 62.300 0.056 0.000 0.871 49 V CB 1.433 33.287 31.823 0.051 0.000 0.988 49 V HN 1.311 nan 8.190 nan 0.000 0.432 50 S N 4.635 120.375 115.700 0.066 0.000 2.588 50 S HA 0.800 5.270 4.470 -0.001 0.000 0.275 50 S C -1.239 173.401 174.600 0.066 0.000 1.130 50 S CA -0.915 57.315 58.200 0.050 0.000 0.855 50 S CB 1.712 64.931 63.200 0.033 0.000 1.116 50 S HN 0.462 nan 8.310 nan 0.000 0.472 51 L N 1.877 123.103 121.223 0.006 0.000 2.309 51 L HA 0.659 4.998 4.340 -0.001 0.000 0.282 51 L C 1.083 177.979 176.870 0.044 0.000 1.036 51 L CA -0.776 54.035 54.840 -0.048 0.000 0.806 51 L CB 1.365 43.316 42.059 -0.181 0.000 1.220 51 L HN 1.032 nan 8.230 nan 0.000 0.429 52 G N 0.906 109.789 108.800 0.139 0.000 2.572 52 G HA2 0.352 4.311 3.960 -0.001 0.000 0.261 52 G HA3 0.352 4.311 3.960 -0.001 0.000 0.261 52 G C 0.967 175.907 174.900 0.066 0.000 1.197 52 G CA 0.182 45.393 45.100 0.186 0.000 0.870 52 G HN 0.853 nan 8.290 nan 0.000 0.548 53 A N 0.465 123.311 122.820 0.044 0.000 1.903 53 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 53 A C 2.447 180.048 177.584 0.028 0.000 1.191 53 A CA 2.838 54.887 52.037 0.020 0.000 0.638 53 A CB -0.684 18.322 19.000 0.011 0.000 0.823 53 A HN 1.341 nan 8.150 nan 0.000 0.451 54 S N -0.839 114.886 115.700 0.042 0.000 2.634 54 S HA 0.593 5.063 4.470 -0.001 0.000 0.221 54 S C 0.689 175.320 174.600 0.050 0.000 0.952 54 S CA 0.171 58.395 58.200 0.040 0.000 0.930 54 S CB -0.577 62.648 63.200 0.041 0.000 0.780 54 S HN 0.902 nan 8.310 nan 0.000 0.498 55 A N 2.077 124.926 122.820 0.048 0.000 2.462 55 A HA 0.333 4.652 4.320 -0.001 0.000 0.243 55 A C 0.440 178.093 177.584 0.115 0.000 1.076 55 A CA -0.385 51.699 52.037 0.079 0.000 0.773 55 A CB 0.043 19.026 19.000 -0.030 0.000 1.010 55 A HN 0.560 nan 8.150 nan 0.000 0.493 56 K N 1.358 121.856 120.400 0.163 0.000 2.436 56 K HA -0.023 4.296 4.320 -0.001 0.000 0.275 56 K C -0.448 176.248 176.600 0.161 0.000 0.999 56 K CA -0.015 56.346 56.287 0.123 0.000 0.980 56 K CB 0.328 32.874 32.500 0.076 0.000 0.919 56 K HN 0.664 nan 8.250 nan 0.000 0.484 57 D N 4.372 124.828 120.400 0.093 0.000 2.541 57 D HA -0.006 4.633 4.640 -0.001 0.000 0.231 57 D C -0.889 175.455 176.300 0.074 0.000 1.163 57 D CA 0.299 54.349 54.000 0.084 0.000 1.077 57 D CB -0.107 40.724 40.800 0.051 0.000 1.110 57 D HN 0.535 nan 8.370 nan 0.000 0.499 58 E N 0.688 120.953 120.200 0.108 0.000 2.430 58 E HA 0.287 4.636 4.350 -0.001 0.000 0.279 58 E C -1.098 175.558 176.600 0.093 0.000 1.003 58 E CA -1.178 55.250 56.400 0.047 0.000 0.801 58 E CB 0.599 30.275 29.700 -0.041 0.000 1.313 58 E HN 0.027 nan 8.360 nan 0.000 0.459 59 L N 2.235 123.480 121.223 0.036 0.000 2.499 59 L HA 0.142 4.481 4.340 -0.001 0.000 0.273 59 L C -0.570 176.290 176.870 -0.018 0.000 1.195 59 L CA 0.670 55.547 54.840 0.062 0.000 0.882 59 L CB 0.014 42.090 42.059 0.027 0.000 1.133 59 L HN 0.480 nan 8.230 nan 0.000 0.483 60 H N 4.028 123.106 119.070 0.015 0.000 2.524 60 H HA 0.545 5.100 4.556 -0.001 0.000 0.353 60 H C -1.054 174.283 175.328 0.016 0.000 1.136 60 H CA -0.877 55.178 56.048 0.013 0.000 1.193 60 H CB 1.959 31.729 29.762 0.014 0.000 1.558 60 H HN 0.320 nan 8.280 nan 0.000 0.515 61 V N 3.817 123.795 119.914 0.106 0.000 2.531 61 V HA 0.197 4.316 4.120 -0.001 0.000 0.301 61 V C -0.126 176.008 176.094 0.066 0.000 1.034 61 V CA -0.764 61.579 62.300 0.073 0.000 0.865 61 V CB 1.972 33.819 31.823 0.039 0.000 0.995 61 V HN 0.432 nan 8.190 nan 0.000 0.424 62 V N 5.044 124.995 119.914 0.061 0.000 2.459 62 V HA 0.609 4.728 4.120 -0.001 0.000 0.295 62 V C -0.074 176.040 176.094 0.034 0.000 1.029 62 V CA -0.454 61.873 62.300 0.046 0.000 0.874 62 V CB 1.779 33.628 31.823 0.043 0.000 0.985 62 V HN 1.070 nan 8.190 nan 0.000 0.438 63 E N 3.926 124.140 120.200 0.023 0.000 2.359 63 E HA 0.884 5.233 4.350 -0.001 0.000 0.266 63 E C -1.036 175.560 176.600 -0.006 0.000 0.920 63 E CA -1.069 55.338 56.400 0.012 0.000 0.788 63 E CB 2.486 32.197 29.700 0.018 0.000 1.279 63 E HN 0.713 nan 8.360 nan 0.000 0.438 64 A N 1.502 124.305 122.820 -0.028 0.000 2.365 64 A HA 0.507 4.827 4.320 -0.001 0.000 0.318 64 A C -1.024 176.543 177.584 -0.027 0.000 1.091 64 A CA -0.673 51.332 52.037 -0.054 0.000 0.763 64 A CB 1.565 20.478 19.000 -0.144 0.000 1.248 64 A HN 0.705 nan 8.150 nan 0.000 0.442 65 E N 1.452 121.641 120.200 -0.018 0.000 2.191 65 E HA 0.591 4.940 4.350 -0.001 0.000 0.263 65 E C -0.063 176.533 176.600 -0.005 0.000 0.881 65 E CA -0.311 56.086 56.400 -0.005 0.000 0.757 65 E CB 1.601 31.302 29.700 0.002 0.000 1.147 65 E HN 1.048 nan 8.360 nan 0.000 0.414 66 G N 3.366 112.166 108.800 0.001 0.000 2.634 66 G HA2 0.335 4.294 3.960 -0.001 0.000 0.309 66 G HA3 0.335 4.294 3.960 -0.001 0.000 0.309 66 G C -1.276 173.634 174.900 0.017 0.000 1.299 66 G CA -0.706 44.398 45.100 0.006 0.000 0.798 66 G HN 0.397 nan 8.290 nan 0.000 0.490 67 I N 1.991 122.575 120.570 0.023 0.000 2.385 67 I HA 0.283 4.452 4.170 -0.001 0.000 0.294 67 I C -0.034 176.113 176.117 0.051 0.000 0.988 67 I CA -0.838 60.478 61.300 0.027 0.000 1.265 67 I CB 1.209 39.221 38.000 0.020 0.000 1.388 67 I HN 0.721 nan 8.210 nan 0.000 0.480 68 N N 5.037 123.769 118.700 0.054 0.000 2.413 68 N HA 0.012 4.751 4.740 -0.001 0.000 0.266 68 N C 0.703 176.284 175.510 0.119 0.000 1.238 68 N CA -0.313 52.800 53.050 0.105 0.000 0.972 68 N CB 0.120 38.673 38.487 0.111 0.000 1.210 68 N HN 0.636 nan 8.380 nan 0.000 0.547 69 Y N -1.773 118.540 120.300 0.021 0.000 2.483 69 Y HA 0.094 4.643 4.550 -0.001 0.000 0.291 69 Y C 0.634 176.542 175.900 0.014 0.000 1.143 69 Y CA 0.857 58.968 58.100 0.018 0.000 1.289 69 Y CB -0.263 38.207 38.460 0.017 0.000 0.983 69 Y HN 0.571 nan 8.280 nan 0.000 0.556 70 E N 0.930 120.775 120.200 -0.592 0.000 2.485 70 E HA 0.160 4.509 4.350 -0.001 0.000 0.194 70 E C 1.680 178.182 176.600 -0.163 0.000 1.098 70 E CA 0.635 56.794 56.400 -0.402 0.000 0.878 70 E CB -0.205 29.227 29.700 -0.446 0.000 0.939 70 E HN 0.695 nan 8.360 nan 0.000 0.503 71 G N 1.749 110.499 108.800 -0.083 0.000 2.175 71 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.265 71 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.265 71 G C 0.357 175.234 174.900 -0.037 0.000 0.979 71 G CA 0.830 45.906 45.100 -0.040 0.000 0.663 71 G HN 0.282 nan 8.290 nan 0.000 0.533 72 K N 0.955 121.326 120.400 -0.049 0.000 2.172 72 K HA 0.639 4.958 4.320 -0.001 0.000 0.276 72 K C 0.204 176.798 176.600 -0.011 0.000 1.013 72 K CA -0.189 56.077 56.287 -0.034 0.000 0.913 72 K CB 0.930 33.401 32.500 -0.048 0.000 1.055 72 K HN -0.024 nan 8.250 nan 0.000 0.461 73 T N 5.423 119.973 114.554 -0.007 0.000 2.817 73 T HA 0.484 4.833 4.350 -0.001 0.000 0.293 73 T C -0.137 174.567 174.700 0.006 0.000 0.964 73 T CA -0.438 61.663 62.100 0.001 0.000 1.085 73 T CB -0.181 68.685 68.868 -0.003 0.000 0.921 73 T HN 0.610 nan 8.240 nan 0.000 0.502 74 I N -0.023 120.556 120.570 0.014 0.000 3.074 74 I HA 0.723 4.892 4.170 -0.001 0.000 0.310 74 I C -1.181 174.947 176.117 0.019 0.000 1.153 74 I CA -1.440 59.872 61.300 0.020 0.000 0.993 74 I CB 2.427 40.447 38.000 0.033 0.000 1.237 74 I HN 0.297 nan 8.210 nan 0.000 0.443 75 K N 4.434 124.847 120.400 0.021 0.000 2.292 75 K HA 0.722 5.042 4.320 -0.001 0.000 0.257 75 K C -1.039 175.579 176.600 0.029 0.000 0.940 75 K CA -0.619 55.680 56.287 0.019 0.000 0.811 75 K CB 2.669 35.178 32.500 0.015 0.000 1.120 75 K HN 0.707 nan 8.250 nan 0.000 0.428 76 I N -1.294 119.294 120.570 0.031 0.000 2.582 76 I HA 0.651 4.820 4.170 -0.001 0.000 0.292 76 I C -0.727 175.417 176.117 0.046 0.000 1.066 76 I CA -1.139 60.192 61.300 0.051 0.000 1.053 76 I CB 2.155 40.203 38.000 0.080 0.000 1.241 76 I HN 0.558 nan 8.210 nan 0.000 0.421 77 A N 6.084 128.938 122.820 0.056 0.000 2.354 77 A HA 0.540 4.859 4.320 -0.001 0.000 0.281 77 A C 0.667 178.298 177.584 0.079 0.000 1.174 77 A CA -0.531 51.538 52.037 0.054 0.000 0.828 77 A CB 0.552 19.581 19.000 0.049 0.000 1.099 77 A HN 0.941 nan 8.150 nan 0.000 0.516 78 L N 1.738 123.001 121.223 0.067 0.000 2.127 78 L HA 0.282 4.621 4.340 -0.001 0.000 0.203 78 L C 1.181 178.111 176.870 0.100 0.000 1.080 78 L CA 1.284 56.184 54.840 0.100 0.000 0.768 78 L CB -0.185 41.899 42.059 0.041 0.000 0.924 78 L HN 0.794 nan 8.230 nan 0.000 0.444 79 A N -1.316 121.548 122.820 0.073 0.000 2.589 79 A HA 0.665 4.985 4.320 -0.001 0.000 0.296 79 A C -1.018 176.604 177.584 0.064 0.000 1.062 79 A CA -0.351 51.727 52.037 0.068 0.000 0.686 79 A CB 1.531 20.571 19.000 0.066 0.000 1.282 79 A HN -0.094 nan 8.150 nan 0.000 0.404 80 S N 0.407 116.143 115.700 0.060 0.000 2.478 80 S HA 0.759 5.228 4.470 -0.001 0.000 0.312 80 S C -0.946 173.695 174.600 0.067 0.000 1.094 80 S CA -0.321 57.918 58.200 0.066 0.000 1.081 80 S CB 0.711 63.943 63.200 0.052 0.000 1.007 80 S HN 0.551 nan 8.310 nan 0.000 0.475 81 L N 2.498 123.775 121.223 0.090 0.000 2.371 81 L HA 0.715 5.055 4.340 -0.001 0.000 0.262 81 L C -0.457 176.481 176.870 0.113 0.000 1.006 81 L CA -0.553 54.332 54.840 0.075 0.000 0.818 81 L CB 1.646 43.728 42.059 0.038 0.000 1.354 81 L HN 0.523 nan 8.230 nan 0.000 0.415 82 K N 1.073 121.519 120.400 0.076 0.000 2.561 82 K HA 0.421 4.740 4.320 -0.001 0.000 0.254 82 K C -2.437 174.192 176.600 0.047 0.000 0.942 82 K CA -1.305 55.040 56.287 0.096 0.000 0.818 82 K CB 2.639 35.190 32.500 0.084 0.000 1.306 82 K HN 0.154 nan 8.250 nan 0.000 0.435 83 P HA -0.183 nan 4.420 nan 0.000 0.216 83 P C 0.747 178.058 177.300 0.018 0.000 1.150 83 P CA 1.341 64.450 63.100 0.015 0.000 0.837 83 P CB 0.252 31.965 31.700 0.021 0.000 0.786 84 S N -2.721 112.996 115.700 0.027 0.000 2.593 84 S HA 0.075 4.544 4.470 -0.001 0.000 0.217 84 S C 1.450 176.062 174.600 0.019 0.000 0.966 84 S CA 0.286 58.498 58.200 0.021 0.000 0.914 84 S CB -0.726 62.488 63.200 0.023 0.000 0.776 84 S HN -0.041 nan 8.310 nan 0.000 0.523 85 V N 0.126 120.053 119.914 0.022 0.000 3.029 85 V HA 0.372 4.492 4.120 -0.001 0.000 0.230 85 V C 0.530 176.635 176.094 0.018 0.000 1.254 85 V CA 0.304 62.617 62.300 0.021 0.000 1.276 85 V CB 0.126 31.965 31.823 0.026 0.000 1.080 85 V HN 0.547 nan 8.190 nan 0.000 0.495 86 Q N 0.816 120.629 119.800 0.020 0.000 3.345 86 Q HA 0.236 4.575 4.340 -0.001 0.000 0.204 86 Q C -2.495 173.513 176.000 0.013 0.000 0.847 86 Q CA -1.107 54.706 55.803 0.017 0.000 0.780 86 Q CB 2.359 31.111 28.738 0.022 0.000 1.426 86 Q HN 0.256 nan 8.270 nan 0.000 0.460 87 P HA 0.032 nan 4.420 nan 0.000 0.231 87 P C -0.183 177.114 177.300 -0.005 0.000 1.168 87 P CA 0.515 63.611 63.100 -0.008 0.000 0.779 87 P CB 0.514 32.208 31.700 -0.011 0.000 0.844 88 T N 0.103 114.659 114.554 0.004 0.000 2.881 88 T HA 0.421 4.770 4.350 -0.001 0.000 0.290 88 T C -0.794 173.917 174.700 0.018 0.000 1.000 88 T CA -0.425 61.681 62.100 0.010 0.000 0.978 88 T CB 2.398 71.269 68.868 0.005 0.000 0.997 88 T HN -0.377 nan 8.240 nan 0.000 0.443 89 V N 2.638 122.569 119.914 0.027 0.000 2.448 89 V HA 0.617 4.736 4.120 -0.001 0.000 0.295 89 V C 0.082 176.200 176.094 0.040 0.000 1.025 89 V CA -0.689 61.632 62.300 0.034 0.000 0.859 89 V CB 1.895 33.744 31.823 0.043 0.000 0.988 89 V HN 0.929 nan 8.190 nan 0.000 0.431 90 S N 4.819 120.541 115.700 0.036 0.000 2.457 90 S HA 0.518 4.987 4.470 -0.001 0.000 0.289 90 S C 0.617 175.249 174.600 0.052 0.000 1.163 90 S CA -0.608 57.616 58.200 0.041 0.000 1.078 90 S CB 0.818 64.035 63.200 0.028 0.000 0.987 90 S HN 0.609 nan 8.310 nan 0.000 0.482 91 L N 4.364 125.632 121.223 0.075 0.000 2.529 91 L HA 0.324 4.663 4.340 -0.001 0.000 0.223 91 L C 1.893 178.810 176.870 0.078 0.000 1.113 91 L CA 0.315 55.219 54.840 0.107 0.000 0.861 91 L CB -0.481 41.694 42.059 0.192 0.000 1.012 91 L HN 1.016 nan 8.230 nan 0.000 0.461 92 G N 0.305 109.139 108.800 0.057 0.000 2.148 92 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.254 92 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.254 92 G C 0.767 175.693 174.900 0.042 0.000 0.981 92 G CA 0.176 45.297 45.100 0.034 0.000 0.670 92 G HN 0.775 nan 8.290 nan 0.000 0.528 93 G N -1.110 107.734 108.800 0.074 0.000 2.600 93 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.251 93 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.251 93 G C 0.016 174.987 174.900 0.120 0.000 1.142 93 G CA 0.193 45.339 45.100 0.077 0.000 0.994 93 G HN 1.562 nan 8.290 nan 0.000 0.511 94 F N 1.627 121.564 119.950 -0.023 0.000 2.464 94 F HA 0.336 4.862 4.527 -0.001 0.000 0.353 94 F C 0.845 176.613 175.800 -0.053 0.000 1.191 94 F CA -0.732 57.249 58.000 -0.031 0.000 1.147 94 F CB 0.297 39.280 39.000 -0.028 0.000 1.294 94 F HN 0.293 nan 8.300 nan 0.000 0.583 95 E N 6.651 127.037 120.200 0.311 0.000 2.316 95 E HA 0.323 4.673 4.350 -0.001 0.000 0.275 95 E C -0.534 176.149 176.600 0.138 0.000 1.029 95 E CA -0.221 56.261 56.400 0.136 0.000 0.871 95 E CB 1.869 31.618 29.700 0.083 0.000 1.022 95 E HN 0.571 nan 8.360 nan 0.000 0.418 96 I N 2.158 122.708 120.570 -0.034 0.000 2.499 96 I HA 0.144 4.313 4.170 -0.001 0.000 0.288 96 I C -0.171 175.911 176.117 -0.057 0.000 1.048 96 I CA -0.726 60.530 61.300 -0.075 0.000 1.062 96 I CB 2.223 40.084 38.000 -0.233 0.000 1.238 96 I HN 0.348 nan 8.210 nan 0.000 0.426 97 T N 7.201 121.762 114.554 0.012 0.000 2.814 97 T HA 0.217 4.566 4.350 -0.001 0.000 0.297 97 T C -2.212 172.532 174.700 0.073 0.000 0.956 97 T CA -0.827 61.307 62.100 0.056 0.000 1.123 97 T CB 0.271 69.178 68.868 0.064 0.000 0.902 97 T HN 0.361 nan 8.240 nan 0.000 0.528 98 P HA 0.324 nan 4.420 nan 0.000 0.272 98 P C -2.654 174.688 177.300 0.069 0.000 1.223 98 P CA -1.421 61.788 63.100 0.180 0.000 0.784 98 P CB -0.267 31.569 31.700 0.227 0.000 0.923 99 P HA 0.429 nan 4.420 nan 0.000 0.279 99 P C -0.974 176.367 177.300 0.068 0.000 1.252 99 P CA -0.418 62.706 63.100 0.041 0.000 0.811 99 P CB 0.830 32.525 31.700 -0.008 0.000 1.035 100 V N 2.167 122.141 119.914 0.099 0.000 2.924 100 V HA 0.427 4.546 4.120 -0.001 0.000 0.300 100 V C -1.437 174.698 176.094 0.069 0.000 1.227 100 V CA -0.671 61.660 62.300 0.051 0.000 0.954 100 V CB 1.638 33.451 31.823 -0.017 0.000 1.055 100 V HN 0.355 nan 8.190 nan 0.000 0.429 101 I N 6.569 127.160 120.570 0.035 0.000 2.359 101 I HA 0.462 4.631 4.170 -0.001 0.000 0.294 101 I C -0.551 175.600 176.117 0.056 0.000 0.987 101 I CA -0.602 60.727 61.300 0.047 0.000 1.225 101 I CB 1.661 39.672 38.000 0.018 0.000 1.366 101 I HN 0.401 nan 8.210 nan 0.000 0.466 102 L N 6.896 128.187 121.223 0.114 0.000 2.307 102 L HA 0.601 4.940 4.340 -0.001 0.000 0.284 102 L C -0.176 176.746 176.870 0.086 0.000 1.023 102 L CA -0.578 54.319 54.840 0.093 0.000 0.810 102 L CB 1.584 43.733 42.059 0.151 0.000 1.231 102 L HN 0.580 nan 8.230 nan 0.000 0.423 103 R N 3.892 124.422 120.500 0.051 0.000 2.574 103 R HA 0.399 4.738 4.340 -0.001 0.000 0.288 103 R C -1.359 174.962 176.300 0.035 0.000 1.004 103 R CA -0.755 55.371 56.100 0.042 0.000 0.895 103 R CB 1.848 32.166 30.300 0.029 0.000 1.191 103 R HN 0.634 nan 8.270 nan 0.000 0.444 104 L N 5.897 127.140 121.223 0.033 0.000 2.485 104 L HA 0.080 4.420 4.340 -0.001 0.000 0.279 104 L C 0.948 177.834 176.870 0.026 0.000 1.124 104 L CA 0.425 55.286 54.840 0.035 0.000 0.888 104 L CB 0.534 42.613 42.059 0.034 0.000 1.217 104 L HN 0.844 nan 8.230 nan 0.000 0.464 105 K N 2.497 122.912 120.400 0.025 0.000 2.211 105 K HA 0.040 4.359 4.320 -0.001 0.000 0.201 105 K C 0.198 176.797 176.600 -0.002 0.000 1.052 105 K CA 0.740 57.035 56.287 0.012 0.000 0.973 105 K CB 0.398 32.907 32.500 0.015 0.000 0.766 105 K HN 0.713 nan 8.250 nan 0.000 0.466 106 S N -1.643 114.051 115.700 -0.010 0.000 2.587 106 S HA 0.620 5.089 4.470 -0.001 0.000 0.269 106 S C -0.497 174.028 174.600 -0.124 0.000 1.154 106 S CA -0.384 57.784 58.200 -0.053 0.000 0.824 106 S CB 1.528 64.697 63.200 -0.052 0.000 1.118 106 S HN 0.485 nan 8.310 nan 0.000 0.462 107 G N 0.780 109.441 108.800 -0.232 0.000 2.675 107 G HA2 0.152 4.112 3.960 -0.001 0.000 0.686 107 G HA3 0.152 4.112 3.960 -0.001 0.000 0.686 107 G C 0.533 175.254 174.900 -0.298 0.000 1.215 107 G CA 0.385 45.142 45.100 -0.571 0.000 0.777 107 G HN 2.101 nan 8.290 nan 0.000 0.638 108 S N 0.561 116.137 115.700 -0.208 0.000 2.383 108 S HA 0.375 4.844 4.470 -0.001 0.000 0.227 108 S C 2.316 177.008 174.600 0.153 0.000 1.026 108 S CA 1.572 59.799 58.200 0.046 0.000 0.981 108 S CB -0.529 62.722 63.200 0.085 0.000 0.818 108 S HN 2.928 nan 8.310 nan 0.000 0.472 109 G N 1.754 110.793 108.800 0.399 0.000 2.741 109 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.222 109 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.222 109 G C -3.060 171.893 174.900 0.089 0.000 1.364 109 G CA -0.451 44.758 45.100 0.183 0.000 0.866 109 G HN 0.548 nan 8.290 nan 0.000 0.555 110 P HA 0.528 nan 4.420 nan 0.000 0.274 110 P C -0.302 176.907 177.300 -0.152 0.000 1.231 110 P CA -0.280 62.757 63.100 -0.105 0.000 0.790 110 P CB 1.461 33.064 31.700 -0.162 0.000 0.951 111 V N 2.749 122.526 119.914 -0.229 0.000 2.715 111 V HA 0.387 4.507 4.120 -0.001 0.000 0.310 111 V C -0.579 175.311 176.094 -0.340 0.000 1.054 111 V CA -0.482 61.715 62.300 -0.171 0.000 0.928 111 V CB 1.347 33.130 31.823 -0.068 0.000 1.007 111 V HN 0.420 nan 8.190 nan 0.000 0.437 112 Y N 1.677 121.947 120.300 -0.049 0.000 2.446 112 Y HA 0.726 5.275 4.550 -0.001 0.000 0.345 112 Y C -0.113 175.757 175.900 -0.051 0.000 0.984 112 Y CA -0.831 57.232 58.100 -0.061 0.000 1.058 112 Y CB 2.270 40.690 38.460 -0.067 0.000 1.220 112 Y HN 0.347 nan 8.280 nan 0.000 0.455 113 V N 2.498 122.449 119.914 0.061 0.000 2.680 113 V HA 0.692 4.811 4.120 -0.001 0.000 0.309 113 V C -0.623 175.483 176.094 0.021 0.000 1.052 113 V CA -0.809 61.525 62.300 0.056 0.000 0.908 113 V CB 1.871 33.742 31.823 0.081 0.000 1.001 113 V HN 0.823 nan 8.190 nan 0.000 0.431 114 S N 2.296 118.037 115.700 0.068 0.000 2.570 114 S HA 1.024 5.493 4.470 -0.001 0.000 0.286 114 S C -0.280 174.418 174.600 0.164 0.000 1.099 114 S CA 0.024 58.260 58.200 0.060 0.000 0.913 114 S CB 2.353 65.572 63.200 0.031 0.000 1.085 114 S HN 1.580 nan 8.310 nan 0.000 0.480 115 G N 0.777 109.714 108.800 0.228 0.000 2.348 115 G HA2 0.503 4.463 3.960 -0.001 0.000 0.296 115 G HA3 0.503 4.463 3.960 -0.001 0.000 0.296 115 G C -2.291 172.757 174.900 0.247 0.000 1.258 115 G CA -0.807 44.430 45.100 0.228 0.000 0.868 115 G HN 0.779 nan 8.290 nan 0.000 0.488 116 Q N -0.513 119.399 119.800 0.185 0.000 2.377 116 Q HA 0.504 4.843 4.340 -0.001 0.000 0.271 116 Q C -1.390 174.748 176.000 0.230 0.000 1.077 116 Q CA -0.995 54.936 55.803 0.214 0.000 0.820 116 Q CB 2.695 31.517 28.738 0.139 0.000 1.347 116 Q HN 0.573 nan 8.270 nan 0.000 0.444 117 H N 2.512 121.728 119.070 0.243 0.000 2.581 117 H HA 0.419 4.974 4.556 -0.001 0.000 0.308 117 H C -1.601 173.915 175.328 0.314 0.000 1.040 117 H CA -0.701 55.507 56.048 0.268 0.000 1.231 117 H CB 0.091 30.102 29.762 0.416 0.000 1.396 117 H HN 0.505 nan 8.280 nan 0.000 0.467 118 L N 5.190 126.727 121.223 0.523 0.000 2.325 118 L HA 0.512 4.851 4.340 -0.001 0.000 0.279 118 L C -0.420 176.598 176.870 0.247 0.000 1.054 118 L CA -1.029 53.983 54.840 0.286 0.000 0.804 118 L CB 1.774 43.918 42.059 0.142 0.000 1.200 118 L HN 0.309 nan 8.230 nan 0.000 0.436 119 V N 2.028 121.995 119.914 0.088 0.000 2.524 119 V HA 0.633 4.752 4.120 -0.001 0.000 0.297 119 V C -0.298 175.753 176.094 -0.071 0.000 1.035 119 V CA -0.566 61.663 62.300 -0.119 0.000 0.867 119 V CB 1.640 33.407 31.823 -0.093 0.000 1.004 119 V HN 0.825 nan 8.190 nan 0.000 0.426 120 A N 4.377 127.141 122.820 -0.092 0.000 2.291 120 A HA 0.947 5.266 4.320 -0.001 0.000 0.311 120 A C -0.058 177.509 177.584 -0.028 0.000 1.224 120 A CA -0.195 51.821 52.037 -0.036 0.000 0.821 120 A CB 1.029 20.023 19.000 -0.010 0.000 1.172 120 A HN 1.473 nan 8.150 nan 0.000 0.494 121 L N 0.000 121.215 121.223 -0.013 0.000 2.949 121 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.841 54.840 0.002 0.000 0.813 121 L CB 0.000 42.063 42.059 0.006 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502