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 2xg0_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 0.000 176.588 176.600 -0.019 0.000 0.988 11 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 11 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 12 F N 1.472 121.425 119.950 0.005 0.000 2.780 12 F HA 0.140 4.667 4.527 0.000 0.000 0.299 12 F C 1.786 177.592 175.800 0.010 0.000 1.146 12 F CA 0.494 58.502 58.000 0.013 0.000 1.428 12 F CB -0.402 38.610 39.000 0.019 0.000 1.115 12 F HN 0.909 nan 8.300 nan 0.000 0.583 13 R N 0.324 120.651 120.500 -0.289 0.000 3.571 13 R HA -0.429 3.911 4.340 0.000 0.000 0.521 13 R C 1.222 177.547 176.300 0.041 0.000 0.320 13 R CA 2.520 58.497 56.100 -0.205 0.000 0.521 13 R CB -2.020 28.224 30.300 -0.094 0.000 0.607 13 R HN 0.289 nan 8.270 nan 0.000 0.285 14 V N -0.692 119.284 119.914 0.104 0.000 0.648 14 V HA -0.484 3.636 4.120 0.000 0.000 0.092 14 V C 1.205 177.326 176.094 0.045 0.000 1.340 14 V CA 3.516 65.888 62.300 0.120 0.000 3.233 14 V CB -1.306 30.642 31.823 0.208 0.000 0.475 14 V HN 0.796 nan 8.190 nan 0.000 0.473 15 R N 0.570 121.086 120.500 0.028 0.000 3.804 15 R HA -0.334 4.006 4.340 0.000 0.000 0.286 15 R C 0.819 177.102 176.300 -0.029 0.000 1.192 15 R CA 1.199 57.286 56.100 -0.022 0.000 0.801 15 R CB -2.354 27.920 30.300 -0.044 0.000 1.180 15 R HN 1.070 nan 8.270 nan 0.000 0.509 16 N N 1.539 120.228 118.700 -0.019 0.000 2.258 16 N HA -0.271 4.469 4.740 0.000 0.000 0.187 16 N C 1.109 176.590 175.510 -0.049 0.000 1.012 16 N CA 1.813 54.850 53.050 -0.021 0.000 0.870 16 N CB -0.286 38.195 38.487 -0.010 0.000 0.977 16 N HN 0.476 nan 8.380 nan 0.000 0.434 17 R N 0.324 120.774 120.500 -0.083 0.000 2.265 17 R HA -0.238 4.102 4.340 0.000 0.000 0.268 17 R C 1.937 178.201 176.300 -0.060 0.000 1.178 17 R CA 1.950 57.993 56.100 -0.095 0.000 1.005 17 R CB -1.170 29.071 30.300 -0.099 0.000 0.891 17 R HN 0.440 nan 8.270 nan 0.000 0.472 18 I N 1.106 121.649 120.570 -0.045 0.000 2.194 18 I HA -0.279 3.891 4.170 0.000 0.000 0.246 18 I C 2.211 178.313 176.117 -0.023 0.000 1.093 18 I CA 1.319 62.599 61.300 -0.032 0.000 1.355 18 I CB -0.419 37.565 38.000 -0.026 0.000 1.046 18 I HN 0.148 nan 8.210 nan 0.000 0.413 19 K N 1.548 121.935 120.400 -0.020 0.000 2.732 19 K HA -0.124 4.196 4.320 0.000 0.000 0.206 19 K C -0.000 176.596 176.600 -0.007 0.000 0.992 19 K CA 0.309 56.591 56.287 -0.009 0.000 1.035 19 K CB -0.087 32.412 32.500 -0.002 0.000 0.843 19 K HN -0.008 nan 8.250 nan 0.000 0.488 20 R N 0.521 121.014 120.500 -0.013 0.000 2.272 20 R HA 0.224 4.564 4.340 0.000 0.000 0.323 20 R C -1.382 174.915 176.300 -0.004 0.000 1.002 20 R CA -0.179 55.917 56.100 -0.006 0.000 0.900 20 R CB 1.392 31.683 30.300 -0.016 0.000 1.151 20 R HN -0.071 nan 8.270 nan 0.000 0.507 21 T N 0.870 115.426 114.554 0.002 0.000 2.841 21 T HA 0.713 5.063 4.350 0.000 0.000 0.285 21 T C 0.428 175.132 174.700 0.006 0.000 0.991 21 T CA -0.019 62.083 62.100 0.002 0.000 0.966 21 T CB 1.888 70.757 68.868 0.001 0.000 0.962 21 T HN 0.610 nan 8.240 nan 0.000 0.438 22 G N 2.849 111.652 108.800 0.006 0.000 2.535 22 G HA2 0.191 4.151 3.960 0.000 0.000 0.095 22 G HA3 0.191 4.151 3.960 0.000 0.000 0.095 22 G C -0.515 174.390 174.900 0.009 0.000 2.409 22 G CA -0.185 44.920 45.100 0.009 0.000 1.254 22 G HN 0.832 nan 8.290 nan 0.000 0.367 23 R N -1.039 119.469 120.500 0.012 0.000 2.979 23 R HA 0.493 4.833 4.340 0.000 0.000 0.245 23 R C -1.624 174.687 176.300 0.017 0.000 1.104 23 R CA -0.601 55.506 56.100 0.012 0.000 1.056 23 R CB 0.284 30.592 30.300 0.012 0.000 1.265 23 R HN 1.363 nan 8.270 nan 0.000 0.470 24 L N 2.217 123.448 121.223 0.013 0.000 2.794 24 L HA -0.171 4.169 4.340 0.000 0.000 0.613 24 L C -0.396 176.485 176.870 0.018 0.000 1.002 24 L CA 1.339 56.189 54.840 0.016 0.000 1.323 24 L CB -0.823 41.250 42.059 0.023 0.000 1.787 24 L HN 0.806 nan 8.230 nan 0.000 0.859 25 R N 3.368 123.870 120.500 0.004 0.000 2.202 25 R HA 0.507 4.847 4.340 0.000 0.000 0.334 25 R C 0.141 176.431 176.300 -0.016 0.000 1.036 25 R CA -0.895 55.199 56.100 -0.010 0.000 0.878 25 R CB 0.614 30.894 30.300 -0.033 0.000 1.067 25 R HN 0.462 nan 8.270 nan 0.000 0.457 26 L N 4.838 126.053 121.223 -0.013 0.000 2.399 26 L HA 0.176 4.516 4.340 0.000 0.000 0.257 26 L C -0.174 176.627 176.870 -0.115 0.000 1.236 26 L CA 0.464 55.291 54.840 -0.020 0.000 1.144 26 L CB 0.253 42.342 42.059 0.050 0.000 1.379 26 L HN 0.651 nan 8.230 nan 0.000 0.414 27 S N 2.246 117.894 115.700 -0.086 0.000 2.563 27 S HA 0.402 4.872 4.470 0.000 0.000 0.284 27 S C -0.037 174.519 174.600 -0.074 0.000 1.331 27 S CA -0.322 57.814 58.200 -0.107 0.000 1.047 27 S CB 0.422 63.584 63.200 -0.062 0.000 0.859 27 S HN 0.404 nan 8.310 nan 0.000 0.514 28 V N 4.934 124.801 119.914 -0.079 0.000 3.102 28 V HA 0.638 4.758 4.120 0.000 0.000 0.312 28 V C -0.918 175.276 176.094 0.168 0.000 1.135 28 V CA -0.859 61.461 62.300 0.033 0.000 1.022 28 V CB 2.091 33.888 31.823 -0.042 0.000 1.056 28 V HN 0.899 nan 8.190 nan 0.000 0.436 29 F N 2.933 122.920 119.950 0.062 0.000 2.831 29 F HA 0.553 5.080 4.527 0.000 0.000 0.346 29 F C -0.337 175.547 175.800 0.140 0.000 1.224 29 F CA -0.973 57.065 58.000 0.064 0.000 1.048 29 F CB 1.220 40.210 39.000 -0.017 0.000 1.339 29 F HN 0.522 nan 8.300 nan 0.000 0.514 30 R N 4.416 125.173 120.500 0.429 0.000 2.593 30 R HA 0.234 4.574 4.340 0.000 0.000 0.282 30 R C -0.940 175.374 176.300 0.023 0.000 1.300 30 R CA 0.069 56.269 56.100 0.166 0.000 1.221 30 R CB 0.586 30.980 30.300 0.157 0.000 1.157 30 R HN 0.440 nan 8.270 nan 0.000 0.555 31 S N 3.660 119.228 115.700 -0.220 0.000 2.537 31 S HA 0.194 4.664 4.470 0.000 0.000 0.275 31 S C 1.520 176.071 174.600 -0.081 0.000 1.272 31 S CA -0.690 57.343 58.200 -0.278 0.000 1.050 31 S CB 0.460 63.403 63.200 -0.428 0.000 0.961 31 S HN 0.723 nan 8.310 nan 0.000 0.496 32 L N 3.819 125.010 121.223 -0.053 0.000 2.151 32 L HA -0.235 4.105 4.340 0.000 0.000 0.219 32 L C 2.416 179.267 176.870 -0.031 0.000 1.083 32 L CA 1.839 56.662 54.840 -0.029 0.000 0.782 32 L CB -0.406 41.637 42.059 -0.027 0.000 0.891 32 L HN 0.679 nan 8.230 nan 0.000 0.439 33 K N -2.383 117.981 120.400 -0.060 0.000 2.370 33 K HA 0.128 4.448 4.320 0.000 0.000 0.194 33 K C 0.705 177.367 176.600 0.102 0.000 1.070 33 K CA 0.034 56.294 56.287 -0.044 0.000 0.998 33 K CB 0.476 32.880 32.500 -0.159 0.000 0.911 33 K HN 0.404 nan 8.250 nan 0.000 0.533 34 H N -1.468 117.563 119.070 -0.064 0.000 3.605 34 H HA 0.462 5.018 4.556 0.000 0.000 0.307 34 H C -1.341 173.940 175.328 -0.078 0.000 1.692 34 H CA -1.180 54.806 56.048 -0.104 0.000 1.453 34 H CB 1.901 31.573 29.762 -0.149 0.000 1.511 34 H HN -0.077 nan 8.280 nan 0.000 0.809 35 I N 1.461 122.043 120.570 0.020 0.000 2.617 35 I HA 0.107 4.277 4.170 0.000 0.000 0.269 35 I C -1.968 174.175 176.117 0.042 0.000 1.315 35 I CA -0.104 61.239 61.300 0.071 0.000 1.162 35 I CB -0.131 37.879 38.000 0.017 0.000 1.451 35 I HN 0.316 nan 8.210 nan 0.000 0.454 36 Y N 5.298 125.603 120.300 0.007 0.000 2.403 36 Y HA 0.913 5.463 4.550 0.000 0.000 0.323 36 Y C 0.569 176.521 175.900 0.087 0.000 1.226 36 Y CA -0.967 57.167 58.100 0.057 0.000 1.235 36 Y CB 1.649 40.184 38.460 0.124 0.000 1.248 36 Y HN 0.676 nan 8.280 nan 0.000 0.489 37 A N 2.235 125.185 122.820 0.217 0.000 2.491 37 A HA 0.636 4.956 4.320 0.000 0.000 0.293 37 A C -1.435 176.207 177.584 0.096 0.000 1.047 37 A CA -0.862 51.254 52.037 0.132 0.000 0.735 37 A CB 1.260 20.316 19.000 0.094 0.000 1.281 37 A HN 0.751 nan 8.150 nan 0.000 0.398 38 Q N 1.971 121.814 119.800 0.071 0.000 2.389 38 Q HA 0.769 5.109 4.340 0.000 0.000 0.277 38 Q C -1.553 174.464 176.000 0.029 0.000 1.082 38 Q CA -0.795 55.039 55.803 0.052 0.000 0.810 38 Q CB 2.022 30.793 28.738 0.056 0.000 1.374 38 Q HN 0.594 nan 8.270 nan 0.000 0.422 39 I N 3.227 123.814 120.570 0.028 0.000 2.312 39 I HA 0.303 4.473 4.170 0.000 0.000 0.291 39 I C -0.563 175.562 176.117 0.013 0.000 1.031 39 I CA -0.697 60.615 61.300 0.021 0.000 1.293 39 I CB 0.691 38.708 38.000 0.028 0.000 1.403 39 I HN 0.537 nan 8.210 nan 0.000 0.484 40 I N 5.667 126.239 120.570 0.003 0.000 2.339 40 I HA 0.192 4.362 4.170 0.000 0.000 0.290 40 I C -0.339 175.777 176.117 -0.002 0.000 0.994 40 I CA -0.486 60.812 61.300 -0.002 0.000 1.191 40 I CB 1.441 39.432 38.000 -0.014 0.000 1.343 40 I HN 0.471 nan 8.210 nan 0.000 0.458 41 D N 5.617 126.018 120.400 0.001 0.000 2.485 41 D HA 0.234 4.875 4.640 0.000 0.000 0.221 41 D C -0.077 176.222 176.300 -0.003 0.000 1.112 41 D CA -0.294 53.706 54.000 0.001 0.000 0.911 41 D CB 0.578 41.381 40.800 0.004 0.000 1.019 41 D HN 0.383 nan 8.370 nan 0.000 0.516 42 D N 1.737 122.133 120.400 -0.007 0.000 2.223 42 D HA 0.081 4.721 4.640 0.000 0.000 0.250 42 D C 0.686 176.982 176.300 -0.007 0.000 1.287 42 D CA 0.270 54.264 54.000 -0.010 0.000 0.977 42 D CB 0.274 41.065 40.800 -0.014 0.000 1.177 42 D HN 0.479 nan 8.370 nan 0.000 0.536 43 E N -1.843 118.352 120.200 -0.008 0.000 3.916 43 E HA -0.300 4.050 4.350 0.000 0.000 0.331 43 E C 0.376 176.972 176.600 -0.006 0.000 0.729 43 E CA 1.182 57.578 56.400 -0.007 0.000 1.222 43 E CB -0.746 28.952 29.700 -0.004 0.000 1.633 43 E HN 0.415 nan 8.360 nan 0.000 0.437 44 K N -2.403 117.993 120.400 -0.006 0.000 2.611 44 K HA 0.245 4.565 4.320 0.000 0.000 0.209 44 K C 1.248 177.844 176.600 -0.007 0.000 1.658 44 K CA 0.227 56.511 56.287 -0.005 0.000 1.080 44 K CB 1.252 33.751 32.500 -0.003 0.000 1.430 44 K HN 0.129 nan 8.250 nan 0.000 0.596 45 G N 1.887 110.682 108.800 -0.009 0.000 2.284 45 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 45 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 45 G C 0.407 175.302 174.900 -0.008 0.000 0.997 45 G CA 0.521 45.614 45.100 -0.011 0.000 0.621 45 G HN 0.081 nan 8.290 nan 0.000 0.534 46 V N 1.931 121.843 119.914 -0.004 0.000 2.872 46 V HA 0.439 4.559 4.120 0.000 0.000 0.307 46 V C 1.077 177.172 176.094 0.001 0.000 1.072 46 V CA 0.922 63.222 62.300 -0.000 0.000 1.148 46 V CB 1.247 33.071 31.823 0.002 0.000 0.954 46 V HN 0.395 nan 8.190 nan 0.000 0.490 47 T N 4.822 119.379 114.554 0.005 0.000 2.943 47 T HA 0.581 4.931 4.350 0.000 0.000 0.284 47 T C 0.550 175.258 174.700 0.012 0.000 1.015 47 T CA -0.443 61.662 62.100 0.009 0.000 1.042 47 T CB 1.683 70.560 68.868 0.014 0.000 1.055 47 T HN 0.377 nan 8.240 nan 0.000 0.500 48 L N 1.171 122.403 121.223 0.015 0.000 2.577 48 L HA 0.445 4.785 4.340 0.000 0.000 0.225 48 L C -0.040 176.841 176.870 0.018 0.000 1.053 48 L CA 0.244 55.094 54.840 0.015 0.000 0.866 48 L CB 0.312 42.380 42.059 0.015 0.000 1.132 48 L HN 0.356 nan 8.230 nan 0.000 0.486 49 V N -0.972 118.955 119.914 0.022 0.000 2.969 49 V HA 0.647 4.767 4.120 0.000 0.000 0.304 49 V C -0.829 175.284 176.094 0.032 0.000 1.192 49 V CA -0.618 61.697 62.300 0.025 0.000 0.962 49 V CB 2.201 34.038 31.823 0.023 0.000 1.045 49 V HN 0.186 nan 8.190 nan 0.000 0.428 50 S N 1.575 117.294 115.700 0.033 0.000 2.634 50 S HA 0.998 5.468 4.470 0.000 0.000 0.296 50 S C -0.509 174.109 174.600 0.030 0.000 1.104 50 S CA -0.333 57.893 58.200 0.043 0.000 0.920 50 S CB 2.435 65.669 63.200 0.056 0.000 1.111 50 S HN 2.245 nan 8.310 nan 0.000 0.493 51 A N 1.294 124.132 122.820 0.029 0.000 2.480 51 A HA 0.611 4.931 4.320 0.000 0.000 0.302 51 A C -0.242 177.323 177.584 -0.032 0.000 1.151 51 A CA -0.668 51.366 52.037 -0.004 0.000 0.907 51 A CB 0.028 19.029 19.000 0.001 0.000 1.487 51 A HN 0.706 nan 8.150 nan 0.000 0.396 52 S N -0.032 115.614 115.700 -0.090 0.000 2.666 52 S HA 0.697 5.167 4.470 0.000 0.000 0.279 52 S C 1.400 175.798 174.600 -0.337 0.000 1.149 52 S CA 0.174 58.226 58.200 -0.246 0.000 1.020 52 S CB 1.314 64.280 63.200 -0.390 0.000 1.127 52 S HN 1.005 nan 8.310 nan 0.000 0.537 53 S N -0.294 115.056 115.700 -0.583 0.000 2.371 53 S HA 0.188 4.658 4.470 0.000 0.000 0.159 53 S C 1.427 175.678 174.600 -0.581 0.000 1.281 53 S CA -0.214 57.639 58.200 -0.577 0.000 2.161 53 S CB -0.651 62.091 63.200 -0.763 0.000 0.406 53 S HN 0.516 nan 8.310 nan 0.000 0.374 54 L N 1.542 122.248 121.223 -0.861 0.000 2.549 54 L HA 0.070 4.410 4.340 0.000 0.000 0.230 54 L C 2.164 178.850 176.870 -0.306 0.000 1.162 54 L CA 1.505 56.066 54.840 -0.465 0.000 0.834 54 L CB -1.655 40.261 42.059 -0.238 0.000 0.947 54 L HN 0.658 nan 8.230 nan 0.000 0.452 55 A N -1.046 121.530 122.820 -0.406 0.000 2.167 55 A HA -0.082 4.238 4.320 0.000 0.000 0.214 55 A C 2.051 179.551 177.584 -0.140 0.000 1.151 55 A CA 0.602 52.527 52.037 -0.186 0.000 0.735 55 A CB -0.136 18.746 19.000 -0.196 0.000 0.802 55 A HN 0.460 nan 8.150 nan 0.000 0.467 56 L N -1.524 119.588 121.223 -0.185 0.000 2.693 56 L HA 0.169 4.509 4.340 0.000 0.000 0.235 56 L C -0.466 176.342 176.870 -0.104 0.000 1.127 56 L CA -0.086 54.682 54.840 -0.121 0.000 0.914 56 L CB 0.222 42.204 42.059 -0.129 0.000 1.193 56 L HN 0.112 nan 8.230 nan 0.000 0.502 57 K N 1.324 121.652 120.400 -0.119 0.000 4.868 57 K HA -0.145 4.175 4.320 0.000 0.000 0.324 57 K C -1.201 175.348 176.600 -0.084 0.000 0.971 57 K CA 0.849 57.084 56.287 -0.086 0.000 1.034 57 K CB -2.143 30.326 32.500 -0.051 0.000 1.672 57 K HN 0.319 nan 8.250 nan 0.000 0.426 58 L N 0.634 121.792 121.223 -0.107 0.000 2.466 58 L HA 0.394 4.734 4.340 0.000 0.000 0.258 58 L C 1.223 178.046 176.870 -0.079 0.000 0.973 58 L CA -1.322 53.465 54.840 -0.088 0.000 0.826 58 L CB 1.761 43.762 42.059 -0.097 0.000 1.372 58 L HN 0.270 nan 8.230 nan 0.000 0.409 59 K N 1.129 121.496 120.400 -0.056 0.000 2.647 59 K HA -0.230 4.090 4.320 0.000 0.000 0.113 59 K C 0.556 177.132 176.600 -0.040 0.000 1.099 59 K CA 1.711 57.972 56.287 -0.043 0.000 0.827 59 K CB -0.357 32.120 32.500 -0.039 0.000 0.418 59 K HN 0.983 nan 8.250 nan 0.000 1.074 60 G N 1.023 109.804 108.800 -0.032 0.000 4.809 60 G HA2 0.087 4.047 3.960 0.000 0.000 0.225 60 G HA3 0.087 4.047 3.960 0.000 0.000 0.225 60 G C -0.982 173.905 174.900 -0.020 0.000 1.929 60 G CA -0.376 44.710 45.100 -0.023 0.000 0.616 60 G HN 0.415 nan 8.290 nan 0.000 0.286 61 N N 1.319 120.003 118.700 -0.026 0.000 2.687 61 N HA 0.145 4.885 4.740 0.000 0.000 0.275 61 N C 1.319 176.811 175.510 -0.030 0.000 1.789 61 N CA -0.505 52.530 53.050 -0.025 0.000 0.806 61 N CB 0.271 38.742 38.487 -0.026 0.000 1.256 61 N HN 0.094 nan 8.380 nan 0.000 0.500 62 K N -0.486 119.898 120.400 -0.027 0.000 2.988 62 K HA -0.347 3.973 4.320 0.000 0.000 0.275 62 K C 1.729 178.305 176.600 -0.040 0.000 0.706 62 K CA 2.975 59.245 56.287 -0.029 0.000 1.177 62 K CB -2.123 30.360 32.500 -0.028 0.000 0.936 62 K HN 0.667 nan 8.250 nan 0.000 0.672 63 T N 0.143 114.668 114.554 -0.048 0.000 2.452 63 T HA -0.202 4.148 4.350 0.000 0.000 0.251 63 T C 1.696 176.366 174.700 -0.049 0.000 1.232 63 T CA 1.884 63.948 62.100 -0.059 0.000 1.226 63 T CB -0.658 68.168 68.868 -0.070 0.000 0.864 63 T HN 0.280 nan 8.240 nan 0.000 0.399 64 E N 1.011 121.184 120.200 -0.044 0.000 2.393 64 E HA -0.025 4.325 4.350 0.000 0.000 0.201 64 E C 2.006 178.583 176.600 -0.038 0.000 1.025 64 E CA 0.305 56.683 56.400 -0.038 0.000 0.856 64 E CB -0.986 28.694 29.700 -0.033 0.000 0.771 64 E HN 0.461 nan 8.360 nan 0.000 0.526 65 V N 0.559 120.448 119.914 -0.043 0.000 2.216 65 V HA -0.296 3.824 4.120 0.000 0.000 0.242 65 V C 2.169 178.231 176.094 -0.053 0.000 1.042 65 V CA 2.086 64.354 62.300 -0.052 0.000 0.991 65 V CB -0.972 30.816 31.823 -0.059 0.000 0.633 65 V HN 0.404 nan 8.190 nan 0.000 0.449 66 A N -0.221 122.570 122.820 -0.047 0.000 1.933 66 A HA -0.241 4.079 4.320 0.000 0.000 0.218 66 A C 2.294 179.868 177.584 -0.018 0.000 1.175 66 A CA 1.841 53.858 52.037 -0.033 0.000 0.628 66 A CB -0.703 18.289 19.000 -0.013 0.000 0.814 66 A HN 0.501 nan 8.150 nan 0.000 0.444 67 R N -0.477 120.010 120.500 -0.022 0.000 2.438 67 R HA -0.185 4.155 4.340 0.000 0.000 0.227 67 R C 1.559 177.852 176.300 -0.012 0.000 1.153 67 R CA 1.735 57.825 56.100 -0.017 0.000 1.059 67 R CB -0.167 30.115 30.300 -0.030 0.000 0.831 67 R HN 0.740 nan 8.270 nan 0.000 0.487 68 Q N -1.853 117.936 119.800 -0.018 0.000 2.422 68 Q HA 0.041 4.381 4.340 0.000 0.000 0.255 68 Q C 1.663 177.654 176.000 -0.016 0.000 0.864 68 Q CA 0.271 56.064 55.803 -0.017 0.000 0.968 68 Q CB 0.476 29.199 28.738 -0.025 0.000 1.130 68 Q HN 0.176 nan 8.270 nan 0.000 0.556 69 V N 1.466 121.366 119.914 -0.023 0.000 3.026 69 V HA -0.115 4.005 4.120 0.000 0.000 0.265 69 V C 1.707 177.801 176.094 0.001 0.000 1.121 69 V CA 1.990 64.276 62.300 -0.024 0.000 1.142 69 V CB -0.641 31.156 31.823 -0.043 0.000 0.730 69 V HN 0.478 nan 8.190 nan 0.000 0.503 70 G N 0.366 109.174 108.800 0.013 0.000 2.459 70 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 70 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 70 G C 1.623 176.539 174.900 0.027 0.000 1.183 70 G CA 0.842 45.962 45.100 0.033 0.000 0.776 70 G HN 0.523 nan 8.290 nan 0.000 0.552 71 R N 0.752 121.262 120.500 0.016 0.000 2.152 71 R HA 0.071 4.411 4.340 0.000 0.000 0.232 71 R C 2.898 179.204 176.300 0.010 0.000 1.117 71 R CA 0.725 56.833 56.100 0.013 0.000 0.981 71 R CB -0.348 29.956 30.300 0.006 0.000 0.870 71 R HN 0.374 nan 8.270 nan 0.000 0.451 72 A N 1.869 124.692 122.820 0.005 0.000 1.836 72 A HA -0.208 4.112 4.320 0.000 0.000 0.215 72 A C 2.133 179.723 177.584 0.010 0.000 1.214 72 A CA 1.351 53.389 52.037 0.001 0.000 0.636 72 A CB -0.933 18.062 19.000 -0.009 0.000 0.847 72 A HN 0.198 nan 8.150 nan 0.000 0.451 73 L N -0.929 120.304 121.223 0.018 0.000 1.997 73 L HA -0.311 4.029 4.340 0.000 0.000 0.216 73 L C 3.116 180.002 176.870 0.027 0.000 1.074 73 L CA 1.461 56.316 54.840 0.026 0.000 0.763 73 L CB -0.836 41.246 42.059 0.038 0.000 0.890 73 L HN 0.573 nan 8.230 nan 0.000 0.434 74 A N 0.032 122.870 122.820 0.030 0.000 1.849 74 A HA -0.362 3.958 4.320 0.000 0.000 0.216 74 A C 2.182 179.779 177.584 0.021 0.000 1.225 74 A CA 2.285 54.339 52.037 0.029 0.000 0.653 74 A CB -1.081 17.937 19.000 0.029 0.000 0.844 74 A HN 0.516 nan 8.150 nan 0.000 0.453 75 E N -0.238 119.971 120.200 0.016 0.000 2.068 75 E HA -0.324 4.026 4.350 0.000 0.000 0.207 75 E C 2.052 178.659 176.600 0.011 0.000 1.032 75 E CA 2.110 58.517 56.400 0.011 0.000 0.839 75 E CB -0.223 29.481 29.700 0.007 0.000 0.758 75 E HN 0.621 nan 8.360 nan 0.000 0.457 76 K N -0.185 120.221 120.400 0.011 0.000 2.034 76 K HA -0.224 4.096 4.320 0.000 0.000 0.214 76 K C 2.169 178.777 176.600 0.013 0.000 1.051 76 K CA 1.647 57.941 56.287 0.011 0.000 0.931 76 K CB -0.243 32.263 32.500 0.011 0.000 0.715 76 K HN 0.235 nan 8.250 nan 0.000 0.446 77 A N 1.160 123.990 122.820 0.017 0.000 1.874 77 A HA -0.020 4.300 4.320 0.000 0.000 0.214 77 A C 2.067 179.661 177.584 0.017 0.000 1.189 77 A CA 0.719 52.767 52.037 0.018 0.000 0.615 77 A CB -0.609 18.405 19.000 0.023 0.000 0.830 77 A HN 0.172 nan 8.150 nan 0.000 0.443 78 L N -0.360 120.873 121.223 0.018 0.000 2.369 78 L HA -0.320 4.020 4.340 0.000 0.000 0.220 78 L C 2.853 179.730 176.870 0.013 0.000 1.119 78 L CA 0.910 55.760 54.840 0.016 0.000 0.780 78 L CB -0.602 41.467 42.059 0.016 0.000 0.906 78 L HN 0.506 nan 8.230 nan 0.000 0.442 79 A N 0.270 123.097 122.820 0.011 0.000 1.843 79 A HA -0.095 4.225 4.320 0.000 0.000 0.213 79 A C 2.179 179.769 177.584 0.009 0.000 1.202 79 A CA 0.965 53.008 52.037 0.009 0.000 0.607 79 A CB -0.594 18.411 19.000 0.008 0.000 0.847 79 A HN 0.314 nan 8.150 nan 0.000 0.445 80 L N -1.455 119.774 121.223 0.010 0.000 2.051 80 L HA -0.158 4.182 4.340 0.000 0.000 0.214 80 L C 2.031 178.907 176.870 0.010 0.000 1.076 80 L CA 1.530 56.376 54.840 0.010 0.000 0.758 80 L CB -0.472 41.593 42.059 0.011 0.000 0.890 80 L HN 0.680 nan 8.230 nan 0.000 0.433 81 G N -1.925 106.882 108.800 0.011 0.000 2.425 81 G HA2 -0.136 3.824 3.960 0.000 0.000 0.177 81 G HA3 -0.136 3.824 3.960 0.000 0.000 0.177 81 G C 0.146 175.054 174.900 0.013 0.000 0.999 81 G CA -0.558 44.549 45.100 0.011 0.000 0.723 81 G HN 0.033 nan 8.290 nan 0.000 0.491 82 I N 2.424 123.003 120.570 0.015 0.000 2.691 82 I HA 0.138 4.308 4.170 0.000 0.000 0.288 82 I C 1.286 177.416 176.117 0.021 0.000 1.143 82 I CA 0.803 62.114 61.300 0.018 0.000 1.364 82 I CB 0.566 38.578 38.000 0.020 0.000 1.435 82 I HN 0.249 nan 8.210 nan 0.000 0.551 83 K N 5.950 126.363 120.400 0.021 0.000 2.159 83 K HA 0.078 4.398 4.320 0.000 0.000 0.210 83 K C 0.543 177.159 176.600 0.027 0.000 1.026 83 K CA 0.266 56.566 56.287 0.022 0.000 0.959 83 K CB 0.408 32.919 32.500 0.018 0.000 0.890 83 K HN 0.703 nan 8.250 nan 0.000 0.459 84 Q N 1.368 121.183 119.800 0.026 0.000 2.222 84 Q HA 0.438 4.778 4.340 0.000 0.000 0.252 84 Q C -0.150 175.871 176.000 0.035 0.000 0.926 84 Q CA -0.712 55.110 55.803 0.031 0.000 0.899 84 Q CB 2.044 30.797 28.738 0.025 0.000 1.250 84 Q HN 0.133 nan 8.270 nan 0.000 0.441 85 V N -2.734 117.208 119.914 0.046 0.000 3.157 85 V HA 0.953 5.073 4.120 0.000 0.000 0.312 85 V C -1.137 174.998 176.094 0.070 0.000 1.502 85 V CA -0.340 61.991 62.300 0.053 0.000 0.997 85 V CB 0.831 32.689 31.823 0.058 0.000 1.053 85 V HN 1.050 nan 8.190 nan 0.000 0.482 86 A N -0.859 122.012 122.820 0.085 0.000 2.726 86 A HA 0.992 5.312 4.320 0.000 0.000 0.248 86 A C -0.921 176.791 177.584 0.214 0.000 1.249 86 A CA -0.466 51.643 52.037 0.120 0.000 0.846 86 A CB 1.432 20.479 19.000 0.080 0.000 1.391 86 A HN 1.362 nan 8.150 nan 0.000 0.497 87 F N -1.332 118.637 119.950 0.031 0.000 2.908 87 F HA 0.709 5.236 4.527 0.000 0.000 0.355 87 F C 0.144 175.957 175.800 0.023 0.000 1.367 87 F CA 0.391 58.426 58.000 0.059 0.000 1.086 87 F CB 1.512 40.569 39.000 0.095 0.000 1.702 87 F HN 0.743 nan 8.300 nan 0.000 0.463 88 D N -0.501 119.417 120.400 -0.804 0.000 4.727 88 D HA 0.170 4.810 4.640 0.000 0.000 0.376 88 D C -1.625 174.296 176.300 -0.631 0.000 1.736 88 D CA 0.160 53.823 54.000 -0.562 0.000 0.996 88 D CB 0.404 40.986 40.800 -0.364 0.000 1.489 88 D HN 0.604 nan 8.370 nan 0.000 0.626 89 R N 0.018 120.295 120.500 -0.371 0.000 1.385 89 R HA 0.080 4.420 4.340 0.000 0.000 0.414 89 R C 0.728 176.959 176.300 -0.116 0.000 1.295 89 R CA 1.470 57.483 56.100 -0.146 0.000 0.975 89 R CB -1.474 28.843 30.300 0.028 0.000 3.046 89 R HN 0.691 nan 8.270 nan 0.000 0.499 90 G N 5.372 114.144 108.800 -0.047 0.000 2.833 90 G HA2 -0.191 3.769 3.960 0.000 0.000 0.186 90 G HA3 -0.191 3.769 3.960 0.000 0.000 0.186 90 G C -1.367 173.610 174.900 0.129 0.000 1.437 90 G CA 0.620 45.735 45.100 0.024 0.000 0.813 90 G HN 0.669 nan 8.290 nan 0.000 0.663 91 P HA 0.034 nan 4.420 nan 0.000 0.238 91 P C 0.518 177.996 177.300 0.297 0.000 1.714 91 P CA -0.071 63.136 63.100 0.179 0.000 0.908 91 P CB -0.649 31.005 31.700 -0.076 0.000 1.893 92 Y N 0.861 121.227 120.300 0.109 0.000 2.151 92 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 92 Y C 1.888 177.913 175.900 0.210 0.000 1.166 92 Y CA 1.185 59.393 58.100 0.180 0.000 1.163 92 Y CB -1.677 36.948 38.460 0.274 0.000 0.974 92 Y HN 0.103 nan 8.280 nan 0.000 0.511 93 K N -1.104 119.215 120.400 -0.135 0.000 3.510 93 K HA -0.368 3.952 4.320 0.000 0.000 0.312 93 K C -0.034 176.461 176.600 -0.175 0.000 1.271 93 K CA 1.337 57.505 56.287 -0.197 0.000 1.002 93 K CB -2.619 29.884 32.500 0.005 0.000 1.262 93 K HN 0.665 nan 8.250 nan 0.000 0.424 94 Y N 0.532 120.624 120.300 -0.347 0.000 2.961 94 Y HA -0.271 4.279 4.550 0.000 0.000 0.184 94 Y C -0.409 175.499 175.900 0.014 0.000 1.515 94 Y CA 1.922 59.944 58.100 -0.131 0.000 0.883 94 Y CB -1.014 37.271 38.460 -0.291 0.000 1.412 94 Y HN 0.506 nan 8.280 nan 0.000 0.362 95 H N 1.986 120.936 119.070 -0.201 0.000 3.068 95 H HA 0.522 5.078 4.556 0.000 0.000 0.342 95 H C 0.680 175.927 175.328 -0.136 0.000 1.284 95 H CA 0.030 55.970 56.048 -0.179 0.000 1.181 95 H CB 1.196 30.908 29.762 -0.084 0.000 1.898 95 H HN 0.751 nan 8.280 nan 0.000 0.540 96 G N 3.292 111.634 108.800 -0.762 0.000 3.729 96 G HA2 -0.421 3.539 3.960 0.000 0.000 0.327 96 G HA3 -0.421 3.539 3.960 0.000 0.000 0.327 96 G C 1.137 175.880 174.900 -0.262 0.000 1.293 96 G CA 0.894 45.682 45.100 -0.521 0.000 1.011 96 G HN 0.945 nan 8.290 nan 0.000 0.673 97 R N 2.259 122.665 120.500 -0.157 0.000 2.425 97 R HA 0.116 4.456 4.340 0.000 0.000 0.206 97 R C 0.901 177.160 176.300 -0.069 0.000 1.117 97 R CA 0.975 57.030 56.100 -0.075 0.000 1.098 97 R CB -1.847 28.451 30.300 -0.005 0.000 0.843 97 R HN 0.813 nan 8.270 nan 0.000 0.480 98 V N 4.648 124.457 119.914 -0.175 0.000 2.459 98 V HA -0.078 4.042 4.120 0.000 0.000 0.255 98 V C 1.154 177.191 176.094 -0.095 0.000 1.015 98 V CA 0.513 62.672 62.300 -0.235 0.000 1.163 98 V CB -0.624 30.920 31.823 -0.465 0.000 1.109 98 V HN 0.366 nan 8.190 nan 0.000 0.473 99 K N 3.628 124.035 120.400 0.013 0.000 3.000 99 K HA 0.205 4.525 4.320 0.000 0.000 0.265 99 K C 0.575 177.207 176.600 0.053 0.000 1.260 99 K CA 0.164 56.472 56.287 0.036 0.000 1.209 99 K CB -0.115 32.429 32.500 0.074 0.000 1.484 99 K HN 0.535 nan 8.250 nan 0.000 0.283 100 A N 3.528 126.354 122.820 0.010 0.000 3.125 100 A HA 0.120 4.440 4.320 0.000 0.000 0.272 100 A C 0.825 178.430 177.584 0.034 0.000 1.976 100 A CA -0.526 51.530 52.037 0.032 0.000 1.502 100 A CB -1.086 17.917 19.000 0.005 0.000 0.959 100 A HN 0.617 nan 8.150 nan 0.000 0.608 101 L N -0.402 120.851 121.223 0.050 0.000 2.240 101 L HA 0.523 4.863 4.340 0.000 0.000 0.166 101 L C 1.044 177.934 176.870 0.034 0.000 0.893 101 L CA 1.033 55.897 54.840 0.040 0.000 1.058 101 L CB -1.278 40.811 42.059 0.050 0.000 1.371 101 L HN 0.442 nan 8.230 nan 0.000 0.480 102 A N -2.042 120.797 122.820 0.031 0.000 2.364 102 A HA 0.338 4.658 4.320 0.000 0.000 0.193 102 A C 1.420 179.021 177.584 0.027 0.000 1.530 102 A CA 0.561 52.613 52.037 0.025 0.000 1.613 102 A CB -0.938 18.073 19.000 0.017 0.000 1.767 102 A HN 0.808 nan 8.150 nan 0.000 0.657 103 E N 1.281 121.494 120.200 0.022 0.000 2.335 103 E HA -0.247 4.103 4.350 0.000 0.000 0.236 103 E C 1.170 177.786 176.600 0.026 0.000 1.103 103 E CA 1.939 58.352 56.400 0.021 0.000 1.010 103 E CB -2.160 27.550 29.700 0.018 0.000 0.859 103 E HN 1.065 nan 8.360 nan 0.000 0.473 104 G N 1.949 110.769 108.800 0.033 0.000 2.326 104 G HA2 0.207 4.167 3.960 0.000 0.000 0.286 104 G HA3 0.207 4.167 3.960 0.000 0.000 0.286 104 G C 0.365 175.289 174.900 0.040 0.000 0.927 104 G CA 0.394 45.518 45.100 0.040 0.000 1.553 104 G HN 0.627 nan 8.290 nan 0.000 0.415 105 A N 3.591 126.431 122.820 0.032 0.000 2.898 105 A HA 0.333 4.653 4.320 0.000 0.000 0.288 105 A C 1.560 179.164 177.584 0.033 0.000 1.771 105 A CA 0.038 52.092 52.037 0.029 0.000 1.383 105 A CB -0.101 18.912 19.000 0.022 0.000 1.028 105 A HN 0.732 nan 8.150 nan 0.000 0.595 106 R N 1.596 122.119 120.500 0.039 0.000 2.636 106 R HA 0.091 4.431 4.340 0.000 0.000 0.259 106 R C -0.105 176.217 176.300 0.037 0.000 0.970 106 R CA 0.746 56.872 56.100 0.043 0.000 1.107 106 R CB -0.157 30.181 30.300 0.063 0.000 1.687 106 R HN 0.873 nan 8.270 nan 0.000 0.527 107 E N -0.592 119.627 120.200 0.032 0.000 7.817 107 E HA -0.182 4.168 4.350 0.000 0.000 0.465 107 E C -0.741 175.861 176.600 0.005 0.000 0.577 107 E CA 1.299 57.709 56.400 0.017 0.000 1.011 107 E CB -0.648 29.056 29.700 0.007 0.000 0.978 107 E HN 0.539 nan 8.360 nan 0.000 0.274 108 G N 1.842 110.633 108.800 -0.016 0.000 2.491 108 G HA2 0.487 4.447 3.960 0.000 0.000 0.232 108 G HA3 0.487 4.447 3.960 0.000 0.000 0.232 108 G C -0.141 174.733 174.900 -0.043 0.000 1.609 108 G CA 0.092 45.145 45.100 -0.079 0.000 0.880 108 G HN 1.099 nan 8.290 nan 0.000 0.515 109 G N 0.000 108.811 108.800 0.018 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925