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 3kir_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.752 176.600 0.253 0.000 0.988 11 K CA 0.000 56.396 56.287 0.181 0.000 0.838 11 K CB 0.000 32.572 32.500 0.121 0.000 1.064 12 F N 1.492 121.449 119.950 0.012 0.000 2.949 12 F HA 0.223 4.750 4.527 0.000 0.000 0.291 12 F C 1.731 177.543 175.800 0.019 0.000 1.214 12 F CA -0.973 57.039 58.000 0.019 0.000 1.381 12 F CB 0.062 39.077 39.000 0.026 0.000 1.066 12 F HN 0.675 nan 8.300 nan 0.000 0.520 13 R N -0.058 120.401 120.500 -0.069 0.000 2.307 13 R HA -0.324 4.016 4.340 0.000 0.000 0.224 13 R C 1.427 177.618 176.300 -0.182 0.000 1.106 13 R CA 2.391 58.402 56.100 -0.147 0.000 0.840 13 R CB -1.673 28.597 30.300 -0.051 0.000 0.952 13 R HN 0.327 nan 8.270 nan 0.000 0.401 14 V N -0.993 118.876 119.914 -0.076 0.000 0.565 14 V HA -0.448 3.672 4.120 0.000 0.000 0.092 14 V C 0.913 176.968 176.094 -0.065 0.000 1.978 14 V CA 2.744 65.019 62.300 -0.042 0.000 3.460 14 V CB -1.325 30.484 31.823 -0.023 0.000 0.751 14 V HN 0.710 nan 8.190 nan 0.000 0.781 15 R N 1.259 121.690 120.500 -0.115 0.000 2.727 15 R HA -0.265 4.075 4.340 0.000 0.000 0.224 15 R C 0.651 176.896 176.300 -0.092 0.000 0.789 15 R CA 0.870 56.901 56.100 -0.114 0.000 0.532 15 R CB -1.638 28.600 30.300 -0.104 0.000 1.130 15 R HN 1.050 nan 8.270 nan 0.000 0.511 16 N N -0.089 118.551 118.700 -0.099 0.000 2.398 16 N HA -0.105 4.635 4.740 0.000 0.000 0.188 16 N C 1.074 176.498 175.510 -0.142 0.000 1.122 16 N CA 0.351 53.343 53.050 -0.097 0.000 0.866 16 N CB 0.145 38.583 38.487 -0.082 0.000 0.970 16 N HN 0.564 nan 8.380 nan 0.000 0.462 17 R N -0.320 120.084 120.500 -0.160 0.000 2.328 17 R HA 0.219 4.559 4.340 0.000 0.000 0.206 17 R C 1.054 177.285 176.300 -0.114 0.000 0.990 17 R CA 0.308 56.309 56.100 -0.164 0.000 1.085 17 R CB -0.442 29.756 30.300 -0.170 0.000 0.998 17 R HN 0.319 nan 8.270 nan 0.000 0.484 18 I N 0.629 121.142 120.570 -0.096 0.000 3.645 18 I HA -0.016 4.154 4.170 0.000 0.000 0.300 18 I C 1.430 177.510 176.117 -0.062 0.000 1.260 18 I CA 0.182 61.439 61.300 -0.072 0.000 1.365 18 I CB 0.269 38.231 38.000 -0.063 0.000 1.077 18 I HN 0.135 nan 8.210 nan 0.000 0.439 19 K N 1.589 121.947 120.400 -0.069 0.000 2.706 19 K HA 0.029 4.349 4.320 0.000 0.000 0.217 19 K C -0.177 176.389 176.600 -0.057 0.000 1.019 19 K CA -0.141 56.112 56.287 -0.056 0.000 1.181 19 K CB 0.074 32.540 32.500 -0.057 0.000 0.940 19 K HN 0.006 nan 8.250 nan 0.000 0.491 20 R N 1.388 121.852 120.500 -0.060 0.000 2.408 20 R HA 0.141 4.481 4.340 0.000 0.000 0.308 20 R C -0.945 175.332 176.300 -0.037 0.000 1.210 20 R CA -0.005 56.063 56.100 -0.053 0.000 1.115 20 R CB 0.812 31.075 30.300 -0.063 0.000 1.127 20 R HN 0.017 nan 8.270 nan 0.000 0.523 21 T N -0.303 114.233 114.554 -0.029 0.000 2.949 21 T HA 0.530 4.880 4.350 0.000 0.000 0.300 21 T C 0.518 175.208 174.700 -0.016 0.000 0.988 21 T CA -0.496 61.591 62.100 -0.021 0.000 0.993 21 T CB 1.829 70.685 68.868 -0.020 0.000 0.984 21 T HN 0.647 nan 8.240 nan 0.000 0.442 22 G N 3.006 111.799 108.800 -0.012 0.000 2.332 22 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 22 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 22 G C 0.038 174.936 174.900 -0.004 0.000 1.041 22 G CA -0.742 44.355 45.100 -0.007 0.000 0.836 22 G HN 0.777 nan 8.290 nan 0.000 0.530 23 R N -1.628 118.869 120.500 -0.006 0.000 3.407 23 R HA -0.128 4.212 4.340 0.000 0.000 0.637 23 R C 0.549 176.850 176.300 0.001 0.000 0.244 23 R CA 0.673 56.771 56.100 -0.004 0.000 1.958 23 R CB -0.524 29.776 30.300 -0.001 0.000 0.865 23 R HN 1.133 nan 8.270 nan 0.000 0.624 24 L N -0.710 120.515 121.223 0.004 0.000 3.147 24 L HA -0.224 4.116 4.340 0.000 0.000 0.550 24 L C 0.496 177.375 176.870 0.015 0.000 1.001 24 L CA 1.419 56.266 54.840 0.012 0.000 1.283 24 L CB -0.996 41.075 42.059 0.020 0.000 1.248 24 L HN 0.734 nan 8.230 nan 0.000 0.613 25 R N 4.246 124.752 120.500 0.010 0.000 2.343 25 R HA 0.537 4.877 4.340 0.000 0.000 0.320 25 R C -0.048 176.268 176.300 0.028 0.000 0.956 25 R CA -0.844 55.258 56.100 0.004 0.000 0.836 25 R CB 1.000 31.283 30.300 -0.028 0.000 1.151 25 R HN 0.601 nan 8.270 nan 0.000 0.450 26 L N 4.574 125.835 121.223 0.063 0.000 2.387 26 L HA 0.190 4.530 4.340 0.000 0.000 0.267 26 L C -0.365 176.541 176.870 0.061 0.000 1.197 26 L CA 0.012 54.925 54.840 0.123 0.000 1.070 26 L CB 0.804 43.026 42.059 0.271 0.000 1.349 26 L HN 0.607 nan 8.230 nan 0.000 0.422 27 S N 3.091 118.811 115.700 0.033 0.000 2.423 27 S HA 0.231 4.701 4.470 0.000 0.000 0.302 27 S C -0.074 174.568 174.600 0.071 0.000 1.143 27 S CA -0.520 57.680 58.200 -0.000 0.000 1.080 27 S CB 0.199 63.392 63.200 -0.012 0.000 1.081 27 S HN 0.403 nan 8.310 nan 0.000 0.522 28 V N 6.997 126.944 119.914 0.056 0.000 2.567 28 V HA 0.447 4.567 4.120 0.000 0.000 0.289 28 V C -0.243 175.999 176.094 0.246 0.000 1.049 28 V CA -0.545 61.857 62.300 0.169 0.000 0.969 28 V CB 1.235 33.160 31.823 0.169 0.000 0.995 28 V HN 0.828 nan 8.190 nan 0.000 0.471 29 F N 5.538 125.552 119.950 0.106 0.000 2.496 29 F HA 0.653 5.180 4.527 0.000 0.000 0.341 29 F C 0.035 175.924 175.800 0.149 0.000 1.134 29 F CA -1.123 56.924 58.000 0.079 0.000 0.968 29 F CB 1.015 40.008 39.000 -0.012 0.000 1.205 29 F HN 0.468 nan 8.300 nan 0.000 0.436 30 R N 3.493 124.084 120.500 0.152 0.000 2.543 30 R HA 0.663 5.003 4.340 0.000 0.000 0.268 30 R C -1.272 174.815 176.300 -0.354 0.000 1.067 30 R CA -0.172 55.900 56.100 -0.047 0.000 1.142 30 R CB 1.601 31.950 30.300 0.082 0.000 1.110 30 R HN 0.615 nan 8.270 nan 0.000 0.549 31 S N 1.989 117.561 115.700 -0.215 0.000 2.543 31 S HA 0.251 4.721 4.470 0.000 0.000 0.274 31 S C 0.610 175.171 174.600 -0.064 0.000 1.149 31 S CA -0.761 57.314 58.200 -0.208 0.000 0.866 31 S CB 0.777 63.793 63.200 -0.307 0.000 1.111 31 S HN 0.600 nan 8.310 nan 0.000 0.457 32 L N 2.864 124.063 121.223 -0.039 0.000 2.081 32 L HA -0.088 4.252 4.340 0.000 0.000 0.212 32 L C 2.441 179.314 176.870 0.005 0.000 1.080 32 L CA 1.611 56.443 54.840 -0.013 0.000 0.754 32 L CB -0.169 41.883 42.059 -0.011 0.000 0.893 32 L HN 0.737 nan 8.230 nan 0.000 0.433 33 K N -2.254 118.151 120.400 0.008 0.000 2.244 33 K HA 0.084 4.404 4.320 0.000 0.000 0.200 33 K C 0.808 177.569 176.600 0.268 0.000 1.052 33 K CA 0.215 56.553 56.287 0.085 0.000 0.980 33 K CB 0.346 32.851 32.500 0.008 0.000 0.838 33 K HN 0.367 nan 8.250 nan 0.000 0.481 34 H N -1.447 117.598 119.070 -0.042 0.000 3.513 34 H HA 0.479 5.035 4.556 0.000 0.000 0.278 34 H C -0.901 174.384 175.328 -0.070 0.000 1.683 34 H CA -0.951 55.044 56.048 -0.088 0.000 1.552 34 H CB 2.032 31.694 29.762 -0.166 0.000 1.474 34 H HN -0.053 nan 8.280 nan 0.000 0.870 35 I N 1.345 121.954 120.570 0.065 0.000 2.548 35 I HA 0.056 4.226 4.170 0.000 0.000 0.258 35 I C -1.694 174.497 176.117 0.123 0.000 1.335 35 I CA -0.333 61.024 61.300 0.095 0.000 1.208 35 I CB -0.174 37.846 38.000 0.033 0.000 1.540 35 I HN 0.368 nan 8.210 nan 0.000 0.450 36 Y N 5.430 125.748 120.300 0.029 0.000 2.356 36 Y HA 0.872 5.422 4.550 0.000 0.000 0.341 36 Y C 0.756 176.738 175.900 0.137 0.000 1.343 36 Y CA -0.824 57.337 58.100 0.101 0.000 1.570 36 Y CB 0.714 39.273 38.460 0.166 0.000 1.558 36 Y HN 0.597 nan 8.280 nan 0.000 0.557 37 A N 0.678 123.694 122.820 0.327 0.000 2.483 37 A HA 0.473 4.793 4.320 0.000 0.000 0.315 37 A C -1.592 176.099 177.584 0.178 0.000 1.027 37 A CA -1.004 51.174 52.037 0.234 0.000 0.996 37 A CB 0.207 19.334 19.000 0.211 0.000 1.288 37 A HN 0.703 nan 8.150 nan 0.000 0.371 38 Q N 2.365 122.251 119.800 0.144 0.000 2.356 38 Q HA 0.804 5.144 4.340 0.000 0.000 0.270 38 Q C -1.169 174.878 176.000 0.078 0.000 1.058 38 Q CA -0.801 55.065 55.803 0.104 0.000 0.802 38 Q CB 2.248 31.040 28.738 0.090 0.000 1.303 38 Q HN 0.617 nan 8.270 nan 0.000 0.444 39 I N 4.306 124.917 120.570 0.069 0.000 2.301 39 I HA 0.284 4.454 4.170 0.000 0.000 0.292 39 I C -0.327 175.812 176.117 0.036 0.000 1.046 39 I CA -0.481 60.853 61.300 0.056 0.000 1.282 39 I CB 0.361 38.396 38.000 0.058 0.000 1.409 39 I HN 0.560 nan 8.210 nan 0.000 0.484 40 I N 4.650 125.235 120.570 0.024 0.000 2.750 40 I HA 0.426 4.596 4.170 0.000 0.000 0.308 40 I C -0.597 175.523 176.117 0.005 0.000 1.016 40 I CA -0.812 60.495 61.300 0.011 0.000 1.098 40 I CB 1.934 39.933 38.000 -0.002 0.000 1.279 40 I HN 0.414 nan 8.210 nan 0.000 0.454 41 D N 2.299 122.700 120.400 0.002 0.000 2.471 41 D HA 0.358 4.998 4.640 0.000 0.000 0.245 41 D C -0.972 175.323 176.300 -0.007 0.000 1.116 41 D CA -0.341 53.658 54.000 -0.001 0.000 0.853 41 D CB 1.209 42.011 40.800 0.002 0.000 1.123 41 D HN 0.438 nan 8.370 nan 0.000 0.540 42 D N 1.912 122.305 120.400 -0.012 0.000 2.447 42 D HA 0.281 4.921 4.640 0.000 0.000 0.265 42 D C 0.519 176.811 176.300 -0.013 0.000 1.250 42 D CA -0.319 53.671 54.000 -0.016 0.000 1.046 42 D CB 0.423 41.209 40.800 -0.022 0.000 1.095 42 D HN 0.529 nan 8.370 nan 0.000 0.555 43 E N -1.622 118.569 120.200 -0.015 0.000 3.870 43 E HA -0.280 4.070 4.350 0.000 0.000 0.329 43 E C 0.732 177.326 176.600 -0.010 0.000 0.702 43 E CA 0.950 57.342 56.400 -0.012 0.000 1.174 43 E CB -0.489 29.204 29.700 -0.011 0.000 1.619 43 E HN 0.286 nan 8.360 nan 0.000 0.441 44 K N -0.671 119.724 120.400 -0.009 0.000 2.502 44 K HA 0.132 4.452 4.320 0.000 0.000 0.211 44 K C 0.836 177.431 176.600 -0.008 0.000 1.259 44 K CA 0.764 57.047 56.287 -0.007 0.000 0.983 44 K CB 1.309 33.806 32.500 -0.004 0.000 1.054 44 K HN 0.224 nan 8.250 nan 0.000 0.572 45 G N 2.560 111.354 108.800 -0.011 0.000 2.386 45 G HA2 -0.215 3.745 3.960 0.000 0.000 0.295 45 G HA3 -0.215 3.745 3.960 0.000 0.000 0.295 45 G C -0.259 174.636 174.900 -0.009 0.000 0.979 45 G CA 0.543 45.635 45.100 -0.013 0.000 1.193 45 G HN 0.066 nan 8.290 nan 0.000 0.508 46 V N -0.407 119.504 119.914 -0.006 0.000 3.120 46 V HA 0.677 4.797 4.120 0.000 0.000 0.303 46 V C 0.218 176.314 176.094 0.004 0.000 1.238 46 V CA -0.640 61.660 62.300 -0.000 0.000 1.008 46 V CB 2.333 34.157 31.823 0.002 0.000 1.064 46 V HN 0.450 nan 8.190 nan 0.000 0.434 47 T N 3.243 117.803 114.554 0.009 0.000 2.867 47 T HA 0.584 4.934 4.350 0.000 0.000 0.282 47 T C 0.395 175.107 174.700 0.020 0.000 1.000 47 T CA -0.216 61.894 62.100 0.017 0.000 1.042 47 T CB 1.766 70.648 68.868 0.023 0.000 0.973 47 T HN 0.396 nan 8.240 nan 0.000 0.465 48 L N 2.554 123.791 121.223 0.024 0.000 2.500 48 L HA 0.381 4.721 4.340 0.000 0.000 0.219 48 L C 0.161 177.048 176.870 0.029 0.000 1.057 48 L CA 0.618 55.472 54.840 0.023 0.000 0.854 48 L CB 0.425 42.496 42.059 0.021 0.000 1.078 48 L HN 0.405 nan 8.230 nan 0.000 0.480 49 V N -1.205 118.730 119.914 0.036 0.000 2.971 49 V HA 0.717 4.837 4.120 0.000 0.000 0.309 49 V C -0.985 175.141 176.094 0.054 0.000 1.130 49 V CA -0.646 61.678 62.300 0.041 0.000 0.964 49 V CB 2.182 34.028 31.823 0.040 0.000 1.029 49 V HN 0.169 nan 8.190 nan 0.000 0.427 50 S N 1.516 117.250 115.700 0.057 0.000 2.572 50 S HA 0.900 5.370 4.470 0.000 0.000 0.274 50 S C -0.808 173.832 174.600 0.067 0.000 1.150 50 S CA -0.309 57.937 58.200 0.076 0.000 0.944 50 S CB 1.946 65.198 63.200 0.085 0.000 1.071 50 S HN 1.666 nan 8.310 nan 0.000 0.479 51 A N 2.354 125.220 122.820 0.077 0.000 2.457 51 A HA 0.783 5.103 4.320 0.000 0.000 0.283 51 A C -0.039 177.570 177.584 0.041 0.000 1.166 51 A CA -0.630 51.435 52.037 0.046 0.000 0.740 51 A CB 0.900 19.922 19.000 0.037 0.000 1.181 51 A HN 0.765 nan 8.150 nan 0.000 0.446 52 S N 0.443 116.136 115.700 -0.011 0.000 2.694 52 S HA 0.603 5.073 4.470 0.000 0.000 0.278 52 S C 1.321 175.781 174.600 -0.234 0.000 1.152 52 S CA 0.081 58.198 58.200 -0.138 0.000 1.010 52 S CB 1.457 64.536 63.200 -0.201 0.000 1.104 52 S HN 0.902 nan 8.310 nan 0.000 0.547 53 S N -0.268 115.171 115.700 -0.435 0.000 2.574 53 S HA 0.200 4.670 4.470 0.000 0.000 0.160 53 S C 1.404 175.728 174.600 -0.460 0.000 1.125 53 S CA -0.237 57.721 58.200 -0.404 0.000 1.836 53 S CB -0.622 62.309 63.200 -0.449 0.000 0.514 53 S HN 0.531 nan 8.310 nan 0.000 0.411 54 L N 1.622 122.379 121.223 -0.777 0.000 2.456 54 L HA 0.190 4.530 4.340 0.000 0.000 0.224 54 L C 2.121 178.765 176.870 -0.376 0.000 1.148 54 L CA 1.511 55.987 54.840 -0.607 0.000 0.825 54 L CB -1.595 39.990 42.059 -0.790 0.000 0.937 54 L HN 0.654 nan 8.230 nan 0.000 0.450 55 A N -0.792 121.803 122.820 -0.374 0.000 2.239 55 A HA -0.068 4.252 4.320 0.000 0.000 0.209 55 A C 1.870 179.390 177.584 -0.108 0.000 1.171 55 A CA 0.777 52.734 52.037 -0.134 0.000 0.768 55 A CB -0.253 18.662 19.000 -0.141 0.000 0.790 55 A HN 0.497 nan 8.150 nan 0.000 0.478 56 L N -2.145 118.988 121.223 -0.150 0.000 3.259 56 L HA 0.279 4.619 4.340 0.000 0.000 0.292 56 L C -0.894 175.919 176.870 -0.095 0.000 1.219 56 L CA -0.199 54.584 54.840 -0.094 0.000 1.035 56 L CB 0.438 42.443 42.059 -0.090 0.000 1.424 56 L HN 0.039 nan 8.230 nan 0.000 0.603 57 K N 1.052 121.377 120.400 -0.124 0.000 6.958 57 K HA -0.145 4.175 4.320 0.000 0.000 0.740 57 K C -1.015 175.523 176.600 -0.105 0.000 2.386 57 K CA 0.840 57.062 56.287 -0.107 0.000 1.731 57 K CB -1.110 31.352 32.500 -0.063 0.000 1.907 57 K HN 0.278 nan 8.250 nan 0.000 0.304 58 L N 0.229 121.381 121.223 -0.119 0.000 3.079 58 L HA 0.382 4.722 4.340 0.000 0.000 0.278 58 L C -0.313 176.501 176.870 -0.093 0.000 1.026 58 L CA -0.573 54.208 54.840 -0.098 0.000 0.963 58 L CB 1.028 43.024 42.059 -0.105 0.000 1.526 58 L HN 0.628 nan 8.230 nan 0.000 0.397 59 K N 0.087 120.444 120.400 -0.072 0.000 2.581 59 K HA 0.001 4.321 4.320 0.000 0.000 0.273 59 K C 0.598 177.159 176.600 -0.065 0.000 0.977 59 K CA 1.312 57.563 56.287 -0.059 0.000 0.981 59 K CB 0.145 32.615 32.500 -0.050 0.000 0.859 59 K HN 0.866 nan 8.250 nan 0.000 0.512 60 G N 2.552 111.324 108.800 -0.047 0.000 3.448 60 G HA2 -0.032 3.928 3.960 0.000 0.000 0.261 60 G HA3 -0.032 3.928 3.960 0.000 0.000 0.261 60 G C 0.180 175.059 174.900 -0.035 0.000 1.173 60 G CA -0.248 44.828 45.100 -0.040 0.000 0.835 60 G HN 0.550 nan 8.290 nan 0.000 0.534 61 N N -0.277 118.398 118.700 -0.041 0.000 2.593 61 N HA 0.409 5.149 4.740 0.000 0.000 0.304 61 N C 0.599 176.085 175.510 -0.040 0.000 1.296 61 N CA -0.406 52.622 53.050 -0.036 0.000 0.950 61 N CB 1.396 39.861 38.487 -0.036 0.000 1.127 61 N HN -0.171 nan 8.380 nan 0.000 0.587 62 K N -0.586 119.790 120.400 -0.039 0.000 2.830 62 K HA 0.104 4.424 4.320 0.000 0.000 0.250 62 K C 1.833 178.404 176.600 -0.048 0.000 1.395 62 K CA 0.974 57.236 56.287 -0.041 0.000 0.886 62 K CB -1.417 31.063 32.500 -0.034 0.000 1.889 62 K HN 0.705 nan 8.250 nan 0.000 0.368 63 T N 0.862 115.383 114.554 -0.054 0.000 2.760 63 T HA -0.177 4.173 4.350 0.000 0.000 0.269 63 T C 1.494 176.159 174.700 -0.058 0.000 1.047 63 T CA 1.847 63.907 62.100 -0.066 0.000 1.139 63 T CB -0.179 68.641 68.868 -0.080 0.000 0.855 63 T HN 0.155 nan 8.240 nan 0.000 0.471 64 E N 0.893 121.063 120.200 -0.049 0.000 2.076 64 E HA 0.105 4.455 4.350 0.000 0.000 0.190 64 E C 2.342 178.915 176.600 -0.046 0.000 0.979 64 E CA 0.569 56.943 56.400 -0.045 0.000 0.807 64 E CB -0.582 29.094 29.700 -0.039 0.000 0.761 64 E HN 0.401 nan 8.360 nan 0.000 0.454 65 V N 1.187 121.071 119.914 -0.051 0.000 2.867 65 V HA -0.207 3.913 4.120 0.000 0.000 0.260 65 V C 1.957 178.018 176.094 -0.054 0.000 1.099 65 V CA 1.399 63.664 62.300 -0.059 0.000 1.122 65 V CB -0.923 30.856 31.823 -0.073 0.000 0.708 65 V HN 0.298 nan 8.190 nan 0.000 0.490 66 A N 0.623 123.415 122.820 -0.046 0.000 1.821 66 A HA -0.164 4.156 4.320 0.000 0.000 0.215 66 A C 2.377 179.941 177.584 -0.033 0.000 1.214 66 A CA 1.573 53.589 52.037 -0.035 0.000 0.608 66 A CB -0.575 18.400 19.000 -0.042 0.000 0.862 66 A HN 0.407 nan 8.150 nan 0.000 0.448 67 R N -0.331 120.145 120.500 -0.040 0.000 2.159 67 R HA -0.266 4.074 4.340 0.000 0.000 0.249 67 R C 2.486 178.768 176.300 -0.030 0.000 1.136 67 R CA 2.152 58.229 56.100 -0.037 0.000 0.951 67 R CB -0.774 29.503 30.300 -0.038 0.000 0.876 67 R HN 0.728 nan 8.270 nan 0.000 0.440 68 Q N 0.044 119.823 119.800 -0.034 0.000 2.014 68 Q HA -0.167 4.173 4.340 0.000 0.000 0.207 68 Q C 2.251 178.233 176.000 -0.030 0.000 0.993 68 Q CA 1.854 57.637 55.803 -0.033 0.000 0.850 68 Q CB -0.506 28.207 28.738 -0.041 0.000 0.916 68 Q HN 0.256 nan 8.270 nan 0.000 0.417 69 V N 0.877 120.771 119.914 -0.034 0.000 2.720 69 V HA -0.141 3.979 4.120 0.000 0.000 0.256 69 V C 1.790 177.883 176.094 -0.002 0.000 1.082 69 V CA 2.073 64.357 62.300 -0.027 0.000 1.101 69 V CB -0.676 31.125 31.823 -0.037 0.000 0.693 69 V HN 0.480 nan 8.190 nan 0.000 0.479 70 G N -0.053 108.745 108.800 -0.003 0.000 2.496 70 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 70 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 70 G C 1.581 176.482 174.900 0.002 0.000 1.234 70 G CA 0.547 45.651 45.100 0.005 0.000 0.807 70 G HN 0.471 nan 8.290 nan 0.000 0.543 71 R N 0.749 121.243 120.500 -0.009 0.000 2.211 71 R HA -0.068 4.272 4.340 0.000 0.000 0.240 71 R C 2.782 179.080 176.300 -0.002 0.000 1.144 71 R CA 0.950 57.046 56.100 -0.007 0.000 0.992 71 R CB -0.292 30.000 30.300 -0.012 0.000 0.869 71 R HN 0.376 nan 8.270 nan 0.000 0.462 72 A N 1.188 124.007 122.820 -0.002 0.000 1.854 72 A HA -0.085 4.235 4.320 0.000 0.000 0.214 72 A C 2.114 179.704 177.584 0.011 0.000 1.192 72 A CA 0.668 52.705 52.037 -0.000 0.000 0.611 72 A CB -0.468 18.527 19.000 -0.008 0.000 0.832 72 A HN 0.261 nan 8.150 nan 0.000 0.442 73 L N -0.632 120.603 121.223 0.021 0.000 2.046 73 L HA -0.193 4.147 4.340 0.000 0.000 0.208 73 L C 2.903 179.792 176.870 0.031 0.000 1.077 73 L CA 1.344 56.206 54.840 0.036 0.000 0.747 73 L CB -0.373 41.720 42.059 0.057 0.000 0.896 73 L HN 0.446 nan 8.230 nan 0.000 0.432 74 A N -0.487 122.348 122.820 0.024 0.000 1.858 74 A HA -0.292 4.028 4.320 0.000 0.000 0.216 74 A C 2.158 179.751 177.584 0.014 0.000 1.190 74 A CA 1.794 53.842 52.037 0.019 0.000 0.617 74 A CB -0.749 18.257 19.000 0.011 0.000 0.827 74 A HN 0.543 nan 8.150 nan 0.000 0.443 75 E N 0.199 120.405 120.200 0.009 0.000 2.086 75 E HA -0.293 4.057 4.350 0.000 0.000 0.205 75 E C 1.851 178.456 176.600 0.010 0.000 1.027 75 E CA 1.956 58.360 56.400 0.007 0.000 0.830 75 E CB -0.178 29.524 29.700 0.003 0.000 0.751 75 E HN 0.657 nan 8.360 nan 0.000 0.456 76 K N -0.139 120.268 120.400 0.013 0.000 2.362 76 K HA -0.080 4.240 4.320 0.000 0.000 0.200 76 K C 1.965 178.575 176.600 0.017 0.000 1.046 76 K CA 0.686 56.981 56.287 0.015 0.000 0.952 76 K CB -0.019 32.491 32.500 0.018 0.000 0.753 76 K HN 0.148 nan 8.250 nan 0.000 0.466 77 A N 1.974 124.806 122.820 0.019 0.000 1.826 77 A HA -0.083 4.237 4.320 0.000 0.000 0.214 77 A C 2.064 179.657 177.584 0.016 0.000 1.212 77 A CA 0.923 52.972 52.037 0.021 0.000 0.605 77 A CB -0.778 18.237 19.000 0.025 0.000 0.861 77 A HN 0.142 nan 8.150 nan 0.000 0.447 78 L N -0.388 120.843 121.223 0.013 0.000 2.270 78 L HA -0.280 4.060 4.340 0.000 0.000 0.217 78 L C 2.898 179.774 176.870 0.009 0.000 1.107 78 L CA 1.045 55.891 54.840 0.011 0.000 0.772 78 L CB -0.807 41.257 42.059 0.008 0.000 0.902 78 L HN 0.514 nan 8.230 nan 0.000 0.439 79 A N -0.036 122.790 122.820 0.010 0.000 1.969 79 A HA -0.089 4.231 4.320 0.000 0.000 0.218 79 A C 2.188 179.778 177.584 0.009 0.000 1.169 79 A CA 1.231 53.273 52.037 0.009 0.000 0.635 79 A CB -0.291 18.714 19.000 0.009 0.000 0.810 79 A HN 0.427 nan 8.150 nan 0.000 0.445 80 L N -2.598 118.632 121.223 0.011 0.000 2.513 80 L HA 0.280 4.620 4.340 0.000 0.000 0.222 80 L C 1.821 178.697 176.870 0.010 0.000 1.096 80 L CA 0.676 55.522 54.840 0.011 0.000 0.857 80 L CB 0.299 42.366 42.059 0.013 0.000 1.026 80 L HN 0.563 nan 8.230 nan 0.000 0.469 81 G N -0.241 108.565 108.800 0.011 0.000 2.428 81 G HA2 -0.201 3.759 3.960 0.000 0.000 0.199 81 G HA3 -0.201 3.759 3.960 0.000 0.000 0.199 81 G C 0.343 175.250 174.900 0.012 0.000 1.005 81 G CA -0.470 44.636 45.100 0.010 0.000 0.671 81 G HN 0.019 nan 8.290 nan 0.000 0.485 82 I N 2.722 123.300 120.570 0.014 0.000 3.289 82 I HA 0.011 4.181 4.170 0.000 0.000 0.295 82 I C 1.526 177.653 176.117 0.018 0.000 1.170 82 I CA 1.008 62.319 61.300 0.017 0.000 1.643 82 I CB -0.079 37.934 38.000 0.022 0.000 1.567 82 I HN 0.335 nan 8.210 nan 0.000 0.760 83 K N 5.255 125.664 120.400 0.015 0.000 2.099 83 K HA 0.023 4.343 4.320 0.000 0.000 0.203 83 K C 0.614 177.224 176.600 0.016 0.000 1.047 83 K CA 0.671 56.966 56.287 0.014 0.000 0.963 83 K CB 0.510 33.016 32.500 0.010 0.000 0.759 83 K HN 0.724 nan 8.250 nan 0.000 0.451 84 Q N 0.832 120.642 119.800 0.017 0.000 2.353 84 Q HA 0.483 4.823 4.340 0.000 0.000 0.268 84 Q C -0.421 175.594 176.000 0.025 0.000 1.045 84 Q CA -0.816 54.998 55.803 0.020 0.000 0.811 84 Q CB 2.285 31.032 28.738 0.015 0.000 1.305 84 Q HN 0.018 nan 8.270 nan 0.000 0.447 85 V N -2.395 117.540 119.914 0.034 0.000 3.157 85 V HA 0.977 5.097 4.120 0.000 0.000 0.312 85 V C -1.435 174.692 176.094 0.055 0.000 1.502 85 V CA -0.534 61.791 62.300 0.042 0.000 0.997 85 V CB 1.038 32.893 31.823 0.053 0.000 1.053 85 V HN 1.046 nan 8.190 nan 0.000 0.482 86 A N -0.131 122.729 122.820 0.068 0.000 2.413 86 A HA 0.889 5.209 4.320 0.000 0.000 0.307 86 A C -1.490 176.190 177.584 0.161 0.000 1.087 86 A CA -0.462 51.626 52.037 0.084 0.000 0.750 86 A CB 1.622 20.641 19.000 0.030 0.000 1.296 86 A HN 1.446 nan 8.150 nan 0.000 0.423 87 F N 2.145 122.093 119.950 -0.003 0.000 2.361 87 F HA 0.390 4.917 4.527 0.000 0.000 0.364 87 F C 0.460 176.247 175.800 -0.021 0.000 1.120 87 F CA -0.875 57.140 58.000 0.024 0.000 1.102 87 F CB 0.745 39.793 39.000 0.080 0.000 1.183 87 F HN 0.784 nan 8.300 nan 0.000 0.476 88 D N 3.540 123.633 120.400 -0.512 0.000 2.357 88 D HA 0.150 4.790 4.640 0.000 0.000 0.284 88 D C -0.267 175.630 176.300 -0.672 0.000 1.184 88 D CA 0.424 54.112 54.000 -0.520 0.000 0.973 88 D CB 0.253 40.893 40.800 -0.266 0.000 0.945 88 D HN 0.532 nan 8.370 nan 0.000 0.279 89 R N -1.018 119.254 120.500 -0.380 0.000 1.709 89 R HA -0.076 4.264 4.340 0.000 0.000 0.388 89 R C 0.663 176.894 176.300 -0.116 0.000 1.255 89 R CA 0.822 56.824 56.100 -0.162 0.000 1.080 89 R CB -1.375 28.891 30.300 -0.055 0.000 3.200 89 R HN 0.454 nan 8.270 nan 0.000 0.488 90 G N 5.457 114.216 108.800 -0.069 0.000 2.950 90 G HA2 -0.214 3.746 3.960 0.000 0.000 0.190 90 G HA3 -0.214 3.746 3.960 0.000 0.000 0.190 90 G C -1.035 173.947 174.900 0.137 0.000 1.458 90 G CA 0.647 45.712 45.100 -0.057 0.000 0.800 90 G HN 0.677 nan 8.290 nan 0.000 0.685 91 P HA -0.187 nan 4.420 nan 0.000 0.231 91 P C 1.328 178.816 177.300 0.313 0.000 1.154 91 P CA 1.374 64.627 63.100 0.254 0.000 0.762 91 P CB -0.441 31.452 31.700 0.322 0.000 0.790 92 Y N 1.345 121.686 120.300 0.069 0.000 2.143 92 Y HA -0.370 4.180 4.550 0.000 0.000 0.226 92 Y C 1.347 177.328 175.900 0.136 0.000 1.288 92 Y CA 1.677 59.827 58.100 0.083 0.000 0.998 92 Y CB -2.197 36.275 38.460 0.020 0.000 0.792 92 Y HN 0.074 nan 8.280 nan 0.000 0.532 93 K N -0.827 119.004 120.400 -0.948 0.000 3.125 93 K HA -0.295 4.025 4.320 0.000 0.000 0.268 93 K C -0.554 175.841 176.600 -0.342 0.000 1.078 93 K CA 0.997 56.910 56.287 -0.624 0.000 0.775 93 K CB -2.616 29.781 32.500 -0.171 0.000 1.253 93 K HN 0.725 nan 8.250 nan 0.000 0.486 94 Y N 1.253 121.196 120.300 -0.595 0.000 2.299 94 Y HA -0.156 4.394 4.550 0.000 0.000 0.436 94 Y C 0.452 176.415 175.900 0.104 0.000 1.210 94 Y CA 2.168 60.268 58.100 0.000 0.000 1.714 94 Y CB -0.377 38.188 38.460 0.175 0.000 1.202 94 Y HN 0.538 nan 8.280 nan 0.000 0.406 95 H N 2.104 121.042 119.070 -0.220 0.000 2.902 95 H HA 0.507 5.063 4.556 0.000 0.000 0.297 95 H C 0.910 176.139 175.328 -0.164 0.000 1.406 95 H CA -0.268 55.676 56.048 -0.173 0.000 1.134 95 H CB 0.618 30.335 29.762 -0.074 0.000 1.833 95 H HN 0.526 nan 8.280 nan 0.000 0.527 96 G N 1.492 109.540 108.800 -1.253 0.000 2.723 96 G HA2 -0.443 3.517 3.960 0.000 0.000 0.356 96 G HA3 -0.443 3.517 3.960 0.000 0.000 0.356 96 G C 0.996 175.678 174.900 -0.363 0.000 1.164 96 G CA 1.457 46.082 45.100 -0.792 0.000 0.939 96 G HN 1.022 nan 8.290 nan 0.000 0.570 97 R N 1.883 122.246 120.500 -0.228 0.000 2.487 97 R HA 0.102 4.442 4.340 0.000 0.000 0.211 97 R C 0.616 176.843 176.300 -0.122 0.000 1.354 97 R CA 0.759 56.783 56.100 -0.126 0.000 1.276 97 R CB -1.837 28.433 30.300 -0.050 0.000 0.935 97 R HN 0.584 nan 8.270 nan 0.000 0.483 98 V N 2.766 122.545 119.914 -0.225 0.000 2.555 98 V HA -0.108 4.012 4.120 0.000 0.000 0.299 98 V C 1.140 177.127 176.094 -0.178 0.000 1.012 98 V CA 0.859 62.983 62.300 -0.293 0.000 1.180 98 V CB -0.048 31.531 31.823 -0.406 0.000 0.887 98 V HN 0.340 nan 8.190 nan 0.000 0.476 99 K N 4.625 124.927 120.400 -0.164 0.000 3.216 99 K HA 0.255 4.575 4.320 0.000 0.000 0.277 99 K C 1.027 177.531 176.600 -0.160 0.000 1.246 99 K CA 0.070 56.280 56.287 -0.128 0.000 1.227 99 K CB 0.144 32.593 32.500 -0.086 0.000 1.487 99 K HN 0.804 nan 8.250 nan 0.000 0.341 100 A N 2.152 124.897 122.820 -0.124 0.000 2.849 100 A HA 0.008 4.328 4.320 0.000 0.000 0.246 100 A C 0.523 178.072 177.584 -0.058 0.000 1.820 100 A CA -0.130 51.862 52.037 -0.075 0.000 1.512 100 A CB -0.939 18.038 19.000 -0.038 0.000 0.884 100 A HN 0.371 nan 8.150 nan 0.000 0.626 101 L N -2.568 118.614 121.223 -0.069 0.000 2.418 101 L HA 0.812 5.152 4.340 0.000 0.000 0.265 101 L C 0.659 177.509 176.870 -0.034 0.000 1.143 101 L CA -0.846 53.967 54.840 -0.045 0.000 0.809 101 L CB -0.902 41.134 42.059 -0.040 0.000 1.124 101 L HN 0.270 nan 8.230 nan 0.000 0.456 102 A N 0.612 123.418 122.820 -0.022 0.000 2.404 102 A HA 0.458 4.778 4.320 0.000 0.000 0.258 102 A C 0.782 178.359 177.584 -0.012 0.000 1.644 102 A CA 0.793 52.821 52.037 -0.015 0.000 0.847 102 A CB -0.376 18.618 19.000 -0.011 0.000 1.473 102 A HN 0.969 nan 8.150 nan 0.000 0.602 103 E N -2.359 117.838 120.200 -0.006 0.000 2.954 103 E HA -0.204 4.146 4.350 0.000 0.000 0.337 103 E C 0.836 177.437 176.600 0.001 0.000 1.417 103 E CA 1.436 57.835 56.400 -0.001 0.000 1.411 103 E CB -2.141 27.559 29.700 0.000 0.000 1.796 103 E HN 1.887 nan 8.360 nan 0.000 0.539 104 G N 0.757 109.561 108.800 0.006 0.000 2.281 104 G HA2 0.129 4.089 3.960 0.000 0.000 0.236 104 G HA3 0.129 4.089 3.960 0.000 0.000 0.236 104 G C 0.708 175.613 174.900 0.008 0.000 1.053 104 G CA 1.024 46.131 45.100 0.012 0.000 0.874 104 G HN 0.795 nan 8.290 nan 0.000 0.450 105 A N 3.329 126.156 122.820 0.011 0.000 2.359 105 A HA 0.175 4.495 4.320 0.000 0.000 0.240 105 A C 2.173 179.765 177.584 0.013 0.000 1.306 105 A CA 0.256 52.298 52.037 0.009 0.000 0.898 105 A CB -0.176 18.829 19.000 0.009 0.000 0.956 105 A HN 0.642 nan 8.150 nan 0.000 0.497 106 R N 0.709 121.221 120.500 0.019 0.000 2.341 106 R HA -0.095 4.245 4.340 0.000 0.000 0.213 106 R C -0.202 176.110 176.300 0.020 0.000 1.082 106 R CA 1.127 57.246 56.100 0.031 0.000 1.017 106 R CB -0.700 29.633 30.300 0.055 0.000 0.860 106 R HN 0.563 nan 8.270 nan 0.000 0.473 107 E N -1.723 118.481 120.200 0.006 0.000 7.817 107 E HA -0.155 4.195 4.350 0.000 0.000 0.465 107 E C -0.121 176.472 176.600 -0.010 0.000 0.577 107 E CA 1.546 57.945 56.400 -0.001 0.000 1.011 107 E CB -0.828 28.872 29.700 0.002 0.000 0.978 107 E HN 0.635 nan 8.360 nan 0.000 0.274 108 G N 0.000 108.793 108.800 -0.012 0.000 5.446 108 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925