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 3kit_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 0.000 176.751 176.600 0.252 0.000 0.988 11 K CA 0.000 56.395 56.287 0.181 0.000 0.838 11 K CB 0.000 32.573 32.500 0.122 0.000 1.064 12 F N 1.498 121.455 119.950 0.012 0.000 2.913 12 F HA 0.221 4.748 4.527 -0.000 0.000 0.293 12 F C 1.729 177.541 175.800 0.019 0.000 1.223 12 F CA -0.970 57.041 58.000 0.019 0.000 1.393 12 F CB 0.061 39.077 39.000 0.026 0.000 1.102 12 F HN 0.673 nan 8.300 nan 0.000 0.524 13 R N -0.057 120.402 120.500 -0.067 0.000 2.293 13 R HA -0.323 4.017 4.340 0.000 0.000 0.228 13 R C 1.427 177.618 176.300 -0.182 0.000 1.105 13 R CA 2.378 58.390 56.100 -0.146 0.000 0.860 13 R CB -1.668 28.602 30.300 -0.050 0.000 0.923 13 R HN 0.329 nan 8.270 nan 0.000 0.414 14 V N -0.989 118.880 119.914 -0.076 0.000 0.565 14 V HA -0.448 3.672 4.120 0.000 0.000 0.092 14 V C 0.895 176.950 176.094 -0.065 0.000 1.978 14 V CA 2.740 65.015 62.300 -0.042 0.000 3.460 14 V CB -1.321 30.487 31.823 -0.025 0.000 0.751 14 V HN 0.712 nan 8.190 nan 0.000 0.781 15 R N 1.267 121.698 120.500 -0.115 0.000 2.727 15 R HA -0.264 4.076 4.340 0.000 0.000 0.224 15 R C 0.637 176.881 176.300 -0.092 0.000 0.789 15 R CA 0.871 56.903 56.100 -0.114 0.000 0.532 15 R CB -1.636 28.601 30.300 -0.104 0.000 1.130 15 R HN 1.050 nan 8.270 nan 0.000 0.511 16 N N -0.112 118.529 118.700 -0.099 0.000 2.336 16 N HA -0.102 4.638 4.740 0.000 0.000 0.189 16 N C 1.075 176.500 175.510 -0.143 0.000 1.113 16 N CA 0.326 53.318 53.050 -0.097 0.000 0.858 16 N CB 0.151 38.589 38.487 -0.081 0.000 0.970 16 N HN 0.566 nan 8.380 nan 0.000 0.471 17 R N -0.309 120.095 120.500 -0.161 0.000 2.328 17 R HA 0.220 4.560 4.340 0.000 0.000 0.206 17 R C 1.038 177.269 176.300 -0.115 0.000 0.990 17 R CA 0.315 56.316 56.100 -0.165 0.000 1.085 17 R CB -0.439 29.758 30.300 -0.172 0.000 0.998 17 R HN 0.320 nan 8.270 nan 0.000 0.484 18 I N 0.595 121.107 120.570 -0.096 0.000 3.645 18 I HA -0.015 4.155 4.170 0.000 0.000 0.300 18 I C 1.453 177.533 176.117 -0.063 0.000 1.260 18 I CA 0.168 61.425 61.300 -0.073 0.000 1.365 18 I CB 0.269 38.230 38.000 -0.064 0.000 1.077 18 I HN 0.137 nan 8.210 nan 0.000 0.439 19 K N 1.593 121.952 120.400 -0.069 0.000 2.706 19 K HA 0.022 4.342 4.320 0.000 0.000 0.217 19 K C -0.167 176.399 176.600 -0.058 0.000 1.019 19 K CA -0.126 56.127 56.287 -0.057 0.000 1.181 19 K CB 0.073 32.539 32.500 -0.057 0.000 0.940 19 K HN 0.009 nan 8.250 nan 0.000 0.491 20 R N 1.395 121.858 120.500 -0.061 0.000 2.408 20 R HA 0.136 4.476 4.340 0.000 0.000 0.308 20 R C -0.933 175.344 176.300 -0.038 0.000 1.210 20 R CA 0.011 56.079 56.100 -0.055 0.000 1.115 20 R CB 0.788 31.049 30.300 -0.064 0.000 1.127 20 R HN 0.013 nan 8.270 nan 0.000 0.523 21 T N -0.279 114.257 114.554 -0.030 0.000 2.949 21 T HA 0.528 4.878 4.350 0.000 0.000 0.300 21 T C 0.513 175.203 174.700 -0.016 0.000 0.988 21 T CA -0.479 61.608 62.100 -0.022 0.000 0.993 21 T CB 1.826 70.682 68.868 -0.020 0.000 0.984 21 T HN 0.650 nan 8.240 nan 0.000 0.442 22 G N 3.024 111.817 108.800 -0.013 0.000 2.207 22 G HA2 -0.030 3.930 3.960 0.000 0.000 0.193 22 G HA3 -0.030 3.930 3.960 0.000 0.000 0.193 22 G C 0.039 174.937 174.900 -0.004 0.000 1.050 22 G CA -0.738 44.357 45.100 -0.007 0.000 0.780 22 G HN 0.779 nan 8.290 nan 0.000 0.504 23 R N -1.636 118.860 120.500 -0.007 0.000 3.407 23 R HA -0.128 4.212 4.340 0.000 0.000 0.637 23 R C 0.559 176.860 176.300 0.001 0.000 0.244 23 R CA 0.688 56.786 56.100 -0.004 0.000 1.958 23 R CB -0.509 29.791 30.300 -0.001 0.000 0.865 23 R HN 1.138 nan 8.270 nan 0.000 0.624 24 L N -0.706 120.518 121.223 0.003 0.000 3.147 24 L HA -0.223 4.117 4.340 0.000 0.000 0.550 24 L C 0.491 177.370 176.870 0.015 0.000 1.001 24 L CA 1.411 56.258 54.840 0.011 0.000 1.283 24 L CB -0.998 41.072 42.059 0.019 0.000 1.248 24 L HN 0.730 nan 8.230 nan 0.000 0.613 25 R N 4.231 124.736 120.500 0.009 0.000 2.295 25 R HA 0.531 4.871 4.340 0.000 0.000 0.324 25 R C -0.036 176.281 176.300 0.028 0.000 0.968 25 R CA -0.839 55.263 56.100 0.004 0.000 0.837 25 R CB 0.986 31.269 30.300 -0.029 0.000 1.133 25 R HN 0.600 nan 8.270 nan 0.000 0.450 26 L N 4.571 125.832 121.223 0.064 0.000 2.387 26 L HA 0.188 4.528 4.340 0.000 0.000 0.267 26 L C -0.371 176.538 176.870 0.065 0.000 1.197 26 L CA 0.020 54.935 54.840 0.125 0.000 1.070 26 L CB 0.806 43.027 42.059 0.271 0.000 1.349 26 L HN 0.602 nan 8.230 nan 0.000 0.422 27 S N 3.116 118.837 115.700 0.035 0.000 2.423 27 S HA 0.238 4.708 4.470 0.000 0.000 0.302 27 S C -0.070 174.573 174.600 0.072 0.000 1.143 27 S CA -0.524 57.677 58.200 0.000 0.000 1.080 27 S CB 0.228 63.420 63.200 -0.014 0.000 1.081 27 S HN 0.406 nan 8.310 nan 0.000 0.522 28 V N 6.908 126.858 119.914 0.059 0.000 2.567 28 V HA 0.452 4.572 4.120 0.000 0.000 0.289 28 V C -0.243 175.998 176.094 0.246 0.000 1.049 28 V CA -0.548 61.856 62.300 0.173 0.000 0.969 28 V CB 1.279 33.208 31.823 0.176 0.000 0.995 28 V HN 0.830 nan 8.190 nan 0.000 0.471 29 F N 5.400 125.414 119.950 0.107 0.000 2.496 29 F HA 0.645 5.172 4.527 0.000 0.000 0.341 29 F C 0.032 175.921 175.800 0.149 0.000 1.134 29 F CA -1.127 56.920 58.000 0.079 0.000 0.968 29 F CB 1.012 40.003 39.000 -0.015 0.000 1.205 29 F HN 0.468 nan 8.300 nan 0.000 0.436 30 R N 3.477 124.083 120.500 0.176 0.000 2.543 30 R HA 0.658 4.998 4.340 0.000 0.000 0.268 30 R C -1.262 174.845 176.300 -0.323 0.000 1.067 30 R CA -0.165 55.921 56.100 -0.023 0.000 1.142 30 R CB 1.597 31.952 30.300 0.092 0.000 1.110 30 R HN 0.612 nan 8.270 nan 0.000 0.549 31 S N 2.021 117.601 115.700 -0.201 0.000 2.543 31 S HA 0.252 4.722 4.470 0.000 0.000 0.274 31 S C 0.628 175.189 174.600 -0.064 0.000 1.149 31 S CA -0.765 57.310 58.200 -0.208 0.000 0.866 31 S CB 0.783 63.797 63.200 -0.310 0.000 1.111 31 S HN 0.598 nan 8.310 nan 0.000 0.457 32 L N 2.845 124.044 121.223 -0.041 0.000 2.081 32 L HA -0.090 4.250 4.340 0.000 0.000 0.212 32 L C 2.452 179.325 176.870 0.005 0.000 1.080 32 L CA 1.621 56.453 54.840 -0.013 0.000 0.754 32 L CB -0.176 41.875 42.059 -0.013 0.000 0.893 32 L HN 0.742 nan 8.230 nan 0.000 0.433 33 K N -2.255 118.150 120.400 0.008 0.000 2.244 33 K HA 0.081 4.401 4.320 0.000 0.000 0.200 33 K C 0.818 177.582 176.600 0.273 0.000 1.052 33 K CA 0.230 56.570 56.287 0.087 0.000 0.980 33 K CB 0.341 32.848 32.500 0.011 0.000 0.838 33 K HN 0.370 nan 8.250 nan 0.000 0.481 34 H N -1.476 117.570 119.070 -0.040 0.000 3.664 34 H HA 0.475 5.031 4.556 0.000 0.000 0.282 34 H C -0.890 174.400 175.328 -0.064 0.000 1.666 34 H CA -0.937 55.061 56.048 -0.084 0.000 1.548 34 H CB 2.019 31.684 29.762 -0.162 0.000 1.247 34 H HN -0.054 nan 8.280 nan 0.000 0.857 35 I N 1.351 121.966 120.570 0.076 0.000 2.495 35 I HA 0.056 4.226 4.170 0.000 0.000 0.251 35 I C -1.672 174.526 176.117 0.136 0.000 1.339 35 I CA -0.332 61.032 61.300 0.107 0.000 1.181 35 I CB -0.211 37.814 38.000 0.041 0.000 1.539 35 I HN 0.364 nan 8.210 nan 0.000 0.458 36 Y N 5.323 125.645 120.300 0.038 0.000 2.356 36 Y HA 0.862 5.412 4.550 0.000 0.000 0.341 36 Y C 0.780 176.765 175.900 0.142 0.000 1.343 36 Y CA -0.782 57.382 58.100 0.107 0.000 1.570 36 Y CB 0.675 39.237 38.460 0.169 0.000 1.558 36 Y HN 0.592 nan 8.280 nan 0.000 0.557 37 A N 0.674 123.693 122.820 0.332 0.000 2.483 37 A HA 0.473 4.793 4.320 0.000 0.000 0.315 37 A C -1.577 176.114 177.584 0.180 0.000 1.027 37 A CA -1.005 51.174 52.037 0.236 0.000 0.996 37 A CB 0.213 19.341 19.000 0.213 0.000 1.288 37 A HN 0.705 nan 8.150 nan 0.000 0.371 38 Q N 2.338 122.225 119.800 0.145 0.000 2.356 38 Q HA 0.805 5.145 4.340 0.000 0.000 0.270 38 Q C -1.189 174.858 176.000 0.078 0.000 1.058 38 Q CA -0.804 55.062 55.803 0.104 0.000 0.802 38 Q CB 2.255 31.047 28.738 0.090 0.000 1.303 38 Q HN 0.616 nan 8.270 nan 0.000 0.444 39 I N 4.301 124.912 120.570 0.069 0.000 2.301 39 I HA 0.289 4.459 4.170 0.000 0.000 0.292 39 I C -0.343 175.795 176.117 0.036 0.000 1.046 39 I CA -0.488 60.845 61.300 0.056 0.000 1.282 39 I CB 0.366 38.400 38.000 0.058 0.000 1.409 39 I HN 0.560 nan 8.210 nan 0.000 0.484 40 I N 4.641 125.225 120.570 0.024 0.000 2.750 40 I HA 0.430 4.600 4.170 0.000 0.000 0.308 40 I C -0.601 175.519 176.117 0.005 0.000 1.016 40 I CA -0.812 60.494 61.300 0.010 0.000 1.098 40 I CB 1.937 39.936 38.000 -0.002 0.000 1.279 40 I HN 0.412 nan 8.210 nan 0.000 0.454 41 D N 2.243 122.643 120.400 0.001 0.000 2.505 41 D HA 0.357 4.997 4.640 0.000 0.000 0.250 41 D C -0.981 175.314 176.300 -0.008 0.000 1.164 41 D CA -0.345 53.654 54.000 -0.002 0.000 0.870 41 D CB 1.216 42.017 40.800 0.002 0.000 1.160 41 D HN 0.439 nan 8.370 nan 0.000 0.549 42 D N 1.907 122.300 120.400 -0.012 0.000 2.447 42 D HA 0.279 4.919 4.640 0.000 0.000 0.265 42 D C 0.518 176.810 176.300 -0.014 0.000 1.250 42 D CA -0.321 53.669 54.000 -0.016 0.000 1.046 42 D CB 0.418 41.205 40.800 -0.023 0.000 1.095 42 D HN 0.528 nan 8.370 nan 0.000 0.555 43 E N -1.619 118.572 120.200 -0.015 0.000 3.870 43 E HA -0.282 4.068 4.350 0.000 0.000 0.329 43 E C 0.731 177.325 176.600 -0.010 0.000 0.702 43 E CA 0.953 57.346 56.400 -0.013 0.000 1.174 43 E CB -0.488 29.206 29.700 -0.011 0.000 1.619 43 E HN 0.287 nan 8.360 nan 0.000 0.441 44 K N -0.679 119.716 120.400 -0.009 0.000 2.502 44 K HA 0.131 4.451 4.320 0.000 0.000 0.211 44 K C 0.830 177.425 176.600 -0.008 0.000 1.259 44 K CA 0.761 57.044 56.287 -0.007 0.000 0.983 44 K CB 1.311 33.809 32.500 -0.004 0.000 1.054 44 K HN 0.224 nan 8.250 nan 0.000 0.572 45 G N 2.558 111.352 108.800 -0.011 0.000 2.372 45 G HA2 -0.215 3.745 3.960 0.000 0.000 0.290 45 G HA3 -0.215 3.745 3.960 0.000 0.000 0.290 45 G C -0.262 174.633 174.900 -0.009 0.000 0.965 45 G CA 0.540 45.632 45.100 -0.013 0.000 1.263 45 G HN 0.065 nan 8.290 nan 0.000 0.498 46 V N -0.366 119.544 119.914 -0.006 0.000 3.048 46 V HA 0.670 4.790 4.120 0.000 0.000 0.303 46 V C 0.221 176.317 176.094 0.003 0.000 1.214 46 V CA -0.645 61.655 62.300 -0.001 0.000 0.984 46 V CB 2.323 34.147 31.823 0.002 0.000 1.054 46 V HN 0.453 nan 8.190 nan 0.000 0.430 47 T N 3.320 117.879 114.554 0.009 0.000 2.867 47 T HA 0.584 4.934 4.350 0.000 0.000 0.282 47 T C 0.403 175.115 174.700 0.020 0.000 1.000 47 T CA -0.213 61.897 62.100 0.017 0.000 1.042 47 T CB 1.763 70.645 68.868 0.023 0.000 0.973 47 T HN 0.397 nan 8.240 nan 0.000 0.465 48 L N 2.558 123.795 121.223 0.024 0.000 2.500 48 L HA 0.380 4.720 4.340 0.000 0.000 0.219 48 L C 0.170 177.057 176.870 0.029 0.000 1.057 48 L CA 0.617 55.471 54.840 0.023 0.000 0.854 48 L CB 0.417 42.489 42.059 0.021 0.000 1.078 48 L HN 0.405 nan 8.230 nan 0.000 0.480 49 V N -1.172 118.764 119.914 0.036 0.000 2.925 49 V HA 0.717 4.837 4.120 0.000 0.000 0.311 49 V C -0.975 175.152 176.094 0.055 0.000 1.104 49 V CA -0.646 61.679 62.300 0.041 0.000 0.954 49 V CB 2.177 34.024 31.823 0.040 0.000 1.022 49 V HN 0.173 nan 8.190 nan 0.000 0.427 50 S N 1.539 117.273 115.700 0.057 0.000 2.572 50 S HA 0.899 5.369 4.470 0.000 0.000 0.274 50 S C -0.802 173.839 174.600 0.068 0.000 1.150 50 S CA -0.317 57.929 58.200 0.076 0.000 0.944 50 S CB 1.937 65.188 63.200 0.085 0.000 1.071 50 S HN 1.649 nan 8.310 nan 0.000 0.479 51 A N 2.375 125.242 122.820 0.078 0.000 2.457 51 A HA 0.782 5.102 4.320 0.000 0.000 0.283 51 A C -0.036 177.574 177.584 0.043 0.000 1.166 51 A CA -0.633 51.432 52.037 0.048 0.000 0.740 51 A CB 0.897 19.919 19.000 0.038 0.000 1.181 51 A HN 0.765 nan 8.150 nan 0.000 0.446 52 S N 0.457 116.151 115.700 -0.010 0.000 2.713 52 S HA 0.601 5.071 4.470 0.000 0.000 0.277 52 S C 1.317 175.779 174.600 -0.230 0.000 1.168 52 S CA 0.077 58.195 58.200 -0.138 0.000 0.994 52 S CB 1.456 64.537 63.200 -0.197 0.000 1.054 52 S HN 0.899 nan 8.310 nan 0.000 0.555 53 S N -0.280 115.163 115.700 -0.428 0.000 2.574 53 S HA 0.201 4.671 4.470 0.000 0.000 0.160 53 S C 1.394 175.723 174.600 -0.452 0.000 1.125 53 S CA -0.240 57.721 58.200 -0.398 0.000 1.836 53 S CB -0.613 62.320 63.200 -0.446 0.000 0.514 53 S HN 0.532 nan 8.310 nan 0.000 0.411 54 L N 1.615 122.377 121.223 -0.768 0.000 2.456 54 L HA 0.200 4.540 4.340 0.000 0.000 0.224 54 L C 2.104 178.752 176.870 -0.370 0.000 1.148 54 L CA 1.494 55.970 54.840 -0.607 0.000 0.825 54 L CB -1.582 39.995 42.059 -0.803 0.000 0.937 54 L HN 0.652 nan 8.230 nan 0.000 0.450 55 A N -0.799 121.805 122.820 -0.360 0.000 2.239 55 A HA -0.063 4.257 4.320 0.000 0.000 0.209 55 A C 1.862 179.384 177.584 -0.104 0.000 1.171 55 A CA 0.756 52.717 52.037 -0.128 0.000 0.768 55 A CB -0.253 18.666 19.000 -0.135 0.000 0.790 55 A HN 0.497 nan 8.150 nan 0.000 0.478 56 L N -2.152 118.984 121.223 -0.146 0.000 3.259 56 L HA 0.277 4.617 4.340 0.000 0.000 0.292 56 L C -0.895 175.919 176.870 -0.093 0.000 1.219 56 L CA -0.198 54.586 54.840 -0.092 0.000 1.035 56 L CB 0.440 42.446 42.059 -0.088 0.000 1.424 56 L HN 0.039 nan 8.230 nan 0.000 0.603 57 K N 1.064 121.391 120.400 -0.123 0.000 6.958 57 K HA -0.146 4.174 4.320 0.000 0.000 0.740 57 K C -1.014 175.524 176.600 -0.104 0.000 2.386 57 K CA 0.840 57.063 56.287 -0.107 0.000 1.731 57 K CB -1.109 31.353 32.500 -0.063 0.000 1.907 57 K HN 0.277 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 0.384 4.724 4.340 0.000 0.000 0.278 58 L C -0.315 176.499 176.870 -0.094 0.000 1.026 58 L CA -0.577 54.204 54.840 -0.098 0.000 0.963 58 L CB 1.032 43.028 42.059 -0.104 0.000 1.526 58 L HN 0.625 nan 8.230 nan 0.000 0.397 59 K N 0.083 120.440 120.400 -0.072 0.000 2.581 59 K HA 0.002 4.322 4.320 0.000 0.000 0.273 59 K C 0.592 177.152 176.600 -0.066 0.000 0.977 59 K CA 1.303 57.555 56.287 -0.060 0.000 0.981 59 K CB 0.148 32.617 32.500 -0.051 0.000 0.859 59 K HN 0.866 nan 8.250 nan 0.000 0.512 60 G N 2.603 111.374 108.800 -0.048 0.000 3.518 60 G HA2 -0.032 3.928 3.960 0.000 0.000 0.273 60 G HA3 -0.032 3.928 3.960 0.000 0.000 0.273 60 G C 0.178 175.057 174.900 -0.036 0.000 1.199 60 G CA -0.250 44.825 45.100 -0.042 0.000 0.899 60 G HN 0.551 nan 8.290 nan 0.000 0.533 61 N N -0.277 118.398 118.700 -0.042 0.000 2.593 61 N HA 0.411 5.151 4.740 0.000 0.000 0.304 61 N C 0.604 176.089 175.510 -0.040 0.000 1.296 61 N CA -0.402 52.627 53.050 -0.036 0.000 0.950 61 N CB 1.387 39.852 38.487 -0.036 0.000 1.127 61 N HN -0.165 nan 8.380 nan 0.000 0.587 62 K N -0.626 119.751 120.400 -0.039 0.000 2.830 62 K HA 0.100 4.420 4.320 0.000 0.000 0.250 62 K C 1.826 178.398 176.600 -0.047 0.000 1.395 62 K CA 0.960 57.223 56.287 -0.040 0.000 0.886 62 K CB -1.400 31.080 32.500 -0.034 0.000 1.889 62 K HN 0.700 nan 8.250 nan 0.000 0.368 63 T N 0.863 115.385 114.554 -0.054 0.000 2.760 63 T HA -0.171 4.179 4.350 0.000 0.000 0.269 63 T C 1.493 176.158 174.700 -0.057 0.000 1.047 63 T CA 1.827 63.887 62.100 -0.066 0.000 1.139 63 T CB -0.167 68.653 68.868 -0.080 0.000 0.855 63 T HN 0.149 nan 8.240 nan 0.000 0.471 64 E N 0.902 121.072 120.200 -0.049 0.000 2.076 64 E HA 0.105 4.455 4.350 0.000 0.000 0.190 64 E C 2.338 178.911 176.600 -0.046 0.000 0.979 64 E CA 0.570 56.943 56.400 -0.044 0.000 0.807 64 E CB -0.573 29.104 29.700 -0.039 0.000 0.761 64 E HN 0.397 nan 8.360 nan 0.000 0.454 65 V N 1.182 121.066 119.914 -0.050 0.000 2.867 65 V HA -0.200 3.920 4.120 0.000 0.000 0.260 65 V C 1.947 178.010 176.094 -0.053 0.000 1.099 65 V CA 1.393 63.658 62.300 -0.058 0.000 1.122 65 V CB -0.920 30.859 31.823 -0.073 0.000 0.708 65 V HN 0.296 nan 8.190 nan 0.000 0.490 66 A N 0.620 123.413 122.820 -0.045 0.000 1.821 66 A HA -0.157 4.163 4.320 0.000 0.000 0.215 66 A C 2.379 179.944 177.584 -0.032 0.000 1.214 66 A CA 1.534 53.550 52.037 -0.034 0.000 0.608 66 A CB -0.565 18.410 19.000 -0.040 0.000 0.862 66 A HN 0.404 nan 8.150 nan 0.000 0.448 67 R N -0.324 120.153 120.500 -0.039 0.000 2.133 67 R HA -0.264 4.076 4.340 0.000 0.000 0.245 67 R C 2.490 178.773 176.300 -0.029 0.000 1.137 67 R CA 2.150 58.228 56.100 -0.036 0.000 0.947 67 R CB -0.777 29.501 30.300 -0.037 0.000 0.865 67 R HN 0.725 nan 8.270 nan 0.000 0.437 68 Q N 0.041 119.821 119.800 -0.033 0.000 2.014 68 Q HA -0.170 4.170 4.340 0.000 0.000 0.207 68 Q C 2.239 178.222 176.000 -0.029 0.000 0.993 68 Q CA 1.873 57.657 55.803 -0.032 0.000 0.850 68 Q CB -0.510 28.203 28.738 -0.040 0.000 0.916 68 Q HN 0.257 nan 8.270 nan 0.000 0.417 69 V N 0.847 120.741 119.914 -0.033 0.000 2.867 69 V HA -0.131 3.989 4.120 0.000 0.000 0.260 69 V C 1.760 177.854 176.094 -0.000 0.000 1.099 69 V CA 2.021 64.305 62.300 -0.026 0.000 1.122 69 V CB -0.643 31.158 31.823 -0.036 0.000 0.708 69 V HN 0.478 nan 8.190 nan 0.000 0.490 70 G N -0.043 108.756 108.800 -0.002 0.000 2.454 70 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 70 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 70 G C 1.577 176.478 174.900 0.002 0.000 1.217 70 G CA 0.507 45.610 45.100 0.006 0.000 0.799 70 G HN 0.468 nan 8.290 nan 0.000 0.538 71 R N 0.747 121.242 120.500 -0.008 0.000 2.211 71 R HA -0.065 4.275 4.340 0.000 0.000 0.240 71 R C 2.769 179.068 176.300 -0.002 0.000 1.144 71 R CA 0.949 57.045 56.100 -0.007 0.000 0.992 71 R CB -0.281 30.012 30.300 -0.012 0.000 0.869 71 R HN 0.376 nan 8.270 nan 0.000 0.462 72 A N 1.150 123.969 122.820 -0.002 0.000 1.854 72 A HA -0.077 4.243 4.320 0.000 0.000 0.214 72 A C 2.107 179.697 177.584 0.011 0.000 1.192 72 A CA 0.636 52.673 52.037 -0.000 0.000 0.611 72 A CB -0.443 18.552 19.000 -0.008 0.000 0.832 72 A HN 0.261 nan 8.150 nan 0.000 0.442 73 L N -0.626 120.610 121.223 0.021 0.000 2.046 73 L HA -0.183 4.157 4.340 0.000 0.000 0.208 73 L C 2.891 179.780 176.870 0.032 0.000 1.077 73 L CA 1.331 56.193 54.840 0.036 0.000 0.747 73 L CB -0.368 41.725 42.059 0.057 0.000 0.896 73 L HN 0.442 nan 8.230 nan 0.000 0.432 74 A N -0.471 122.363 122.820 0.024 0.000 1.858 74 A HA -0.291 4.029 4.320 0.000 0.000 0.216 74 A C 2.156 179.749 177.584 0.014 0.000 1.190 74 A CA 1.787 53.836 52.037 0.019 0.000 0.617 74 A CB -0.741 18.266 19.000 0.011 0.000 0.827 74 A HN 0.544 nan 8.150 nan 0.000 0.443 75 E N 0.206 120.412 120.200 0.010 0.000 2.086 75 E HA -0.293 4.057 4.350 0.000 0.000 0.205 75 E C 1.846 178.452 176.600 0.010 0.000 1.027 75 E CA 1.959 58.364 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 0.658 nan 8.360 nan 0.000 0.456 76 K N -0.133 120.275 120.400 0.013 0.000 2.362 76 K HA -0.077 4.243 4.320 0.000 0.000 0.200 76 K C 1.956 178.566 176.600 0.017 0.000 1.046 76 K CA 0.680 56.976 56.287 0.015 0.000 0.952 76 K CB -0.015 32.495 32.500 0.018 0.000 0.753 76 K HN 0.147 nan 8.250 nan 0.000 0.466 77 A N 1.991 124.823 122.820 0.019 0.000 1.826 77 A HA -0.082 4.238 4.320 0.000 0.000 0.214 77 A C 2.066 179.660 177.584 0.016 0.000 1.212 77 A CA 0.909 52.958 52.037 0.021 0.000 0.605 77 A CB -0.786 18.229 19.000 0.025 0.000 0.861 77 A HN 0.141 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 -0.290 4.050 4.340 0.000 0.000 0.217 78 L C 2.904 179.780 176.870 0.009 0.000 1.107 78 L CA 1.090 55.936 54.840 0.010 0.000 0.772 78 L CB -0.824 41.240 42.059 0.008 0.000 0.902 78 L HN 0.515 nan 8.230 nan 0.000 0.439 79 A N -0.053 122.773 122.820 0.010 0.000 1.969 79 A HA -0.093 4.227 4.320 0.000 0.000 0.218 79 A C 2.188 179.777 177.584 0.009 0.000 1.169 79 A CA 1.263 53.305 52.037 0.009 0.000 0.635 79 A CB -0.299 18.706 19.000 0.009 0.000 0.810 79 A HN 0.431 nan 8.150 nan 0.000 0.445 80 L N -2.643 118.586 121.223 0.011 0.000 2.513 80 L HA 0.286 4.626 4.340 0.000 0.000 0.222 80 L C 1.815 178.691 176.870 0.010 0.000 1.096 80 L CA 0.664 55.510 54.840 0.011 0.000 0.857 80 L CB 0.318 42.385 42.059 0.013 0.000 1.026 80 L HN 0.562 nan 8.230 nan 0.000 0.469 81 G N -0.214 108.592 108.800 0.011 0.000 2.481 81 G HA2 -0.202 3.758 3.960 0.000 0.000 0.200 81 G HA3 -0.202 3.758 3.960 0.000 0.000 0.200 81 G C 0.347 175.254 174.900 0.011 0.000 1.012 81 G CA -0.455 44.651 45.100 0.010 0.000 0.676 81 G HN 0.016 nan 8.290 nan 0.000 0.488 82 I N 2.749 123.327 120.570 0.014 0.000 3.289 82 I HA 0.001 4.171 4.170 0.000 0.000 0.295 82 I C 1.532 177.659 176.117 0.017 0.000 1.170 82 I CA 1.029 62.339 61.300 0.017 0.000 1.643 82 I CB -0.131 37.882 38.000 0.022 0.000 1.567 82 I HN 0.345 nan 8.210 nan 0.000 0.760 83 K N 5.232 125.641 120.400 0.015 0.000 2.099 83 K HA 0.023 4.343 4.320 0.000 0.000 0.203 83 K C 0.618 177.228 176.600 0.016 0.000 1.047 83 K CA 0.667 56.962 56.287 0.014 0.000 0.963 83 K CB 0.516 33.023 32.500 0.010 0.000 0.759 83 K HN 0.728 nan 8.250 nan 0.000 0.451 84 Q N 0.807 120.617 119.800 0.017 0.000 2.365 84 Q HA 0.485 4.825 4.340 0.000 0.000 0.269 84 Q C -0.429 175.585 176.000 0.024 0.000 1.061 84 Q CA -0.826 54.989 55.803 0.019 0.000 0.816 84 Q CB 2.293 31.039 28.738 0.014 0.000 1.325 84 Q HN 0.013 nan 8.270 nan 0.000 0.446 85 V N -2.451 117.483 119.914 0.033 0.000 3.157 85 V HA 0.976 5.096 4.120 0.000 0.000 0.312 85 V C -1.439 174.686 176.094 0.053 0.000 1.502 85 V CA -0.540 61.784 62.300 0.041 0.000 0.997 85 V CB 1.030 32.884 31.823 0.052 0.000 1.053 85 V HN 1.048 nan 8.190 nan 0.000 0.482 86 A N -0.121 122.738 122.820 0.066 0.000 2.413 86 A HA 0.888 5.208 4.320 0.000 0.000 0.307 86 A C -1.475 176.204 177.584 0.159 0.000 1.087 86 A CA -0.463 51.623 52.037 0.082 0.000 0.750 86 A CB 1.609 20.626 19.000 0.028 0.000 1.296 86 A HN 1.446 nan 8.150 nan 0.000 0.423 87 F N 2.165 122.111 119.950 -0.007 0.000 2.371 87 F HA 0.387 4.914 4.527 -0.000 0.000 0.363 87 F C 0.465 176.248 175.800 -0.027 0.000 1.122 87 F CA -0.876 57.136 58.000 0.020 0.000 1.129 87 F CB 0.724 39.768 39.000 0.073 0.000 1.173 87 F HN 0.784 nan 8.300 nan 0.000 0.489 88 D N 3.542 123.641 120.400 -0.502 0.000 2.357 88 D HA 0.150 4.790 4.640 0.000 0.000 0.284 88 D C -0.266 175.627 176.300 -0.678 0.000 1.184 88 D CA 0.424 54.112 54.000 -0.520 0.000 0.973 88 D CB 0.255 40.895 40.800 -0.267 0.000 0.945 88 D HN 0.531 nan 8.370 nan 0.000 0.279 89 R N -1.034 119.237 120.500 -0.382 0.000 1.654 89 R HA -0.075 4.265 4.340 0.000 0.000 0.396 89 R C 0.653 176.881 176.300 -0.120 0.000 1.258 89 R CA 0.825 56.826 56.100 -0.164 0.000 1.036 89 R CB -1.379 28.887 30.300 -0.057 0.000 3.126 89 R HN 0.452 nan 8.270 nan 0.000 0.490 90 G N 5.437 114.193 108.800 -0.073 0.000 2.981 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.199 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.199 90 G C -1.036 173.945 174.900 0.135 0.000 1.434 90 G CA 0.642 45.706 45.100 -0.059 0.000 0.800 90 G HN 0.674 nan 8.290 nan 0.000 0.702 91 P HA -0.194 nan 4.420 nan 0.000 0.231 91 P C 1.343 178.830 177.300 0.311 0.000 1.154 91 P CA 1.401 64.652 63.100 0.252 0.000 0.762 91 P CB -0.434 31.458 31.700 0.319 0.000 0.790 92 Y N 1.380 121.721 120.300 0.069 0.000 2.143 92 Y HA -0.375 4.175 4.550 -0.000 0.000 0.226 92 Y C 1.333 177.316 175.900 0.138 0.000 1.288 92 Y CA 1.687 59.838 58.100 0.085 0.000 0.998 92 Y CB -2.212 36.260 38.460 0.021 0.000 0.792 92 Y HN 0.074 nan 8.280 nan 0.000 0.532 93 K N -0.765 119.062 120.400 -0.955 0.000 3.125 93 K HA -0.297 4.023 4.320 0.000 0.000 0.268 93 K C -0.550 175.847 176.600 -0.338 0.000 1.078 93 K CA 1.005 56.915 56.287 -0.629 0.000 0.775 93 K CB -2.597 29.798 32.500 -0.174 0.000 1.253 93 K HN 0.726 nan 8.250 nan 0.000 0.486 94 Y N 1.255 121.203 120.300 -0.586 0.000 2.299 94 Y HA -0.155 4.395 4.550 0.000 0.000 0.436 94 Y C 0.446 176.410 175.900 0.107 0.000 1.210 94 Y CA 2.157 60.262 58.100 0.008 0.000 1.714 94 Y CB -0.383 38.186 38.460 0.182 0.000 1.202 94 Y HN 0.540 nan 8.280 nan 0.000 0.406 95 H N 2.123 121.062 119.070 -0.218 0.000 2.902 95 H HA 0.510 5.066 4.556 0.000 0.000 0.297 95 H C 0.914 176.142 175.328 -0.166 0.000 1.406 95 H CA -0.274 55.669 56.048 -0.176 0.000 1.134 95 H CB 0.638 30.355 29.762 -0.075 0.000 1.833 95 H HN 0.526 nan 8.280 nan 0.000 0.527 96 G N 1.498 109.524 108.800 -1.290 0.000 2.723 96 G HA2 -0.442 3.518 3.960 0.000 0.000 0.356 96 G HA3 -0.442 3.518 3.960 0.000 0.000 0.356 96 G C 0.981 175.660 174.900 -0.368 0.000 1.164 96 G CA 1.444 46.059 45.100 -0.809 0.000 0.939 96 G HN 1.021 nan 8.290 nan 0.000 0.570 97 R N 1.873 122.234 120.500 -0.231 0.000 2.487 97 R HA 0.110 4.450 4.340 0.000 0.000 0.211 97 R C 0.604 176.830 176.300 -0.122 0.000 1.354 97 R CA 0.725 56.749 56.100 -0.127 0.000 1.276 97 R CB -1.824 28.447 30.300 -0.048 0.000 0.935 97 R HN 0.578 nan 8.270 nan 0.000 0.483 98 V N 2.763 122.541 119.914 -0.228 0.000 2.539 98 V HA -0.107 4.013 4.120 0.000 0.000 0.294 98 V C 1.127 177.113 176.094 -0.179 0.000 0.994 98 V CA 0.852 62.973 62.300 -0.298 0.000 1.169 98 V CB -0.080 31.494 31.823 -0.415 0.000 0.898 98 V HN 0.343 nan 8.190 nan 0.000 0.471 99 K N 4.651 124.956 120.400 -0.160 0.000 3.216 99 K HA 0.250 4.570 4.320 0.000 0.000 0.277 99 K C 1.022 177.528 176.600 -0.158 0.000 1.246 99 K CA 0.067 56.279 56.287 -0.125 0.000 1.227 99 K CB 0.125 32.574 32.500 -0.084 0.000 1.487 99 K HN 0.804 nan 8.250 nan 0.000 0.341 100 A N 2.203 124.950 122.820 -0.122 0.000 2.863 100 A HA 0.013 4.333 4.320 0.000 0.000 0.246 100 A C 0.499 178.049 177.584 -0.057 0.000 1.772 100 A CA -0.157 51.837 52.037 -0.072 0.000 1.456 100 A CB -0.917 18.061 19.000 -0.037 0.000 0.930 100 A HN 0.373 nan 8.150 nan 0.000 0.630 101 L N -2.514 118.669 121.223 -0.068 0.000 2.418 101 L HA 0.815 5.155 4.340 0.000 0.000 0.265 101 L C 0.654 177.504 176.870 -0.033 0.000 1.143 101 L CA -0.858 53.956 54.840 -0.044 0.000 0.809 101 L CB -0.886 41.149 42.059 -0.039 0.000 1.124 101 L HN 0.272 nan 8.230 nan 0.000 0.456 102 A N 0.642 123.449 122.820 -0.022 0.000 2.404 102 A HA 0.459 4.779 4.320 0.000 0.000 0.258 102 A C 0.778 178.355 177.584 -0.012 0.000 1.644 102 A CA 0.792 52.821 52.037 -0.014 0.000 0.847 102 A CB -0.376 18.618 19.000 -0.010 0.000 1.473 102 A HN 0.969 nan 8.150 nan 0.000 0.602 103 E N -2.370 117.826 120.200 -0.006 0.000 2.954 103 E HA -0.203 4.147 4.350 0.000 0.000 0.337 103 E C 0.835 177.436 176.600 0.001 0.000 1.417 103 E CA 1.433 57.833 56.400 -0.001 0.000 1.411 103 E CB -2.138 27.562 29.700 0.000 0.000 1.796 103 E HN 1.895 nan 8.360 nan 0.000 0.539 104 G N 0.727 109.530 108.800 0.006 0.000 2.281 104 G HA2 0.126 4.086 3.960 0.000 0.000 0.236 104 G HA3 0.126 4.086 3.960 0.000 0.000 0.236 104 G C 0.705 175.610 174.900 0.008 0.000 1.053 104 G CA 1.035 46.142 45.100 0.011 0.000 0.874 104 G HN 0.800 nan 8.290 nan 0.000 0.450 105 A N 3.280 126.106 122.820 0.011 0.000 2.359 105 A HA 0.180 4.500 4.320 0.000 0.000 0.240 105 A C 2.173 179.764 177.584 0.012 0.000 1.306 105 A CA 0.266 52.308 52.037 0.009 0.000 0.898 105 A CB -0.174 18.831 19.000 0.008 0.000 0.956 105 A HN 0.644 nan 8.150 nan 0.000 0.497 106 R N 0.706 121.217 120.500 0.018 0.000 2.341 106 R HA -0.100 4.240 4.340 0.000 0.000 0.213 106 R C -0.193 176.118 176.300 0.018 0.000 1.082 106 R CA 1.148 57.266 56.100 0.030 0.000 1.017 106 R CB -0.685 29.647 30.300 0.052 0.000 0.860 106 R HN 0.567 nan 8.270 nan 0.000 0.473 107 E N -1.766 118.437 120.200 0.005 0.000 7.817 107 E HA -0.155 4.195 4.350 0.000 0.000 0.465 107 E C -0.124 176.469 176.600 -0.011 0.000 0.577 107 E CA 1.540 57.939 56.400 -0.002 0.000 1.011 107 E CB -0.835 28.865 29.700 0.001 0.000 0.978 107 E HN 0.633 nan 8.360 nan 0.000 0.274 108 G N 0.000 108.793 108.800 -0.011 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 -0.009 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925