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 1kxt_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLVASGGG SVQAGGSLRL ScAASXXTFS SYPMGWYRQA PGKECELSAR DATA SEQUENCE IFSDGSANYA DSVKGRFTIS RDNAANTAYL QLKPEDTAVY YcAAGPGSGP DATA SEQUENCE NYWGQGTQVT V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.900 176.000 -0.166 0.000 1.003 1 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 1 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 2 V N -0.312 119.441 119.914 -0.269 0.000 2.686 2 V HA 0.545 4.665 4.120 0.000 0.000 0.295 2 V C -0.626 175.285 176.094 -0.305 0.000 1.055 2 V CA 0.084 62.160 62.300 -0.375 0.000 1.050 2 V CB 0.936 32.300 31.823 -0.765 0.000 0.984 2 V HN 0.780 nan 8.190 nan 0.000 0.482 3 Q N 4.774 124.439 119.800 -0.225 0.000 2.268 3 Q HA 0.686 5.026 4.340 0.000 0.000 0.266 3 Q C -1.668 174.269 176.000 -0.106 0.000 1.006 3 Q CA -0.890 54.831 55.803 -0.137 0.000 0.824 3 Q CB 2.280 30.963 28.738 -0.091 0.000 1.306 3 Q HN 0.773 nan 8.270 nan 0.000 0.424 4 L N 2.333 123.521 121.223 -0.058 0.000 2.296 4 L HA 0.672 5.012 4.340 0.000 0.000 0.286 4 L C -0.710 176.159 176.870 -0.002 0.000 1.023 4 L CA -1.268 53.552 54.840 -0.033 0.000 0.812 4 L CB 1.707 43.766 42.059 -0.000 0.000 1.223 4 L HN 0.465 nan 8.230 nan 0.000 0.421 5 V N 2.672 122.580 119.914 -0.010 0.000 2.378 5 V HA 0.584 4.704 4.120 0.000 0.000 0.288 5 V C 0.415 176.531 176.094 0.037 0.000 1.016 5 V CA -0.525 61.784 62.300 0.015 0.000 0.840 5 V CB 1.559 33.383 31.823 0.002 0.000 0.994 5 V HN 0.885 nan 8.190 nan 0.000 0.431 6 A N 4.130 126.995 122.820 0.074 0.000 2.302 6 A HA 0.896 5.216 4.320 0.000 0.000 0.285 6 A C 0.234 177.882 177.584 0.106 0.000 1.105 6 A CA -0.174 51.948 52.037 0.142 0.000 0.816 6 A CB 1.082 20.206 19.000 0.205 0.000 1.067 6 A HN 0.749 nan 8.150 nan 0.000 0.489 7 S N -1.412 114.361 115.700 0.122 0.000 2.794 7 S HA 0.853 5.323 4.470 0.000 0.000 0.299 7 S C 0.318 174.938 174.600 0.033 0.000 1.179 7 S CA 0.248 58.487 58.200 0.065 0.000 0.838 7 S CB 1.343 64.580 63.200 0.062 0.000 1.206 7 S HN 2.513 nan 8.310 nan 0.000 0.523 8 G N -0.011 108.792 108.800 0.004 0.000 2.697 8 G HA2 0.338 4.298 3.960 0.000 0.000 0.240 8 G HA3 0.338 4.298 3.960 0.000 0.000 0.240 8 G C 0.436 175.292 174.900 -0.074 0.000 1.346 8 G CA -0.140 44.935 45.100 -0.040 0.000 0.887 8 G HN 2.218 nan 8.290 nan 0.000 0.569 9 G N -2.637 106.086 108.800 -0.127 0.000 2.746 9 G HA2 0.537 4.497 3.960 0.000 0.000 0.685 9 G HA3 0.537 4.497 3.960 0.000 0.000 0.685 9 G C 0.976 175.819 174.900 -0.095 0.000 1.350 9 G CA 0.564 45.577 45.100 -0.147 0.000 0.837 9 G HN 3.209 nan 8.290 nan 0.000 0.564 10 G N -1.398 107.350 108.800 -0.087 0.000 2.288 10 G HA2 0.649 4.609 3.960 0.000 0.000 0.227 10 G HA3 0.649 4.609 3.960 0.000 0.000 0.227 10 G C -0.241 174.629 174.900 -0.049 0.000 1.339 10 G CA 0.611 45.679 45.100 -0.054 0.000 1.057 10 G HN 2.579 nan 8.290 nan 0.000 0.470 11 S N -0.808 114.870 115.700 -0.037 0.000 2.519 11 S HA 0.813 5.283 4.470 0.000 0.000 0.309 11 S C -0.599 173.982 174.600 -0.031 0.000 1.100 11 S CA -0.203 57.980 58.200 -0.028 0.000 1.059 11 S CB 1.818 65.009 63.200 -0.014 0.000 1.008 11 S HN 1.907 nan 8.310 nan 0.000 0.478 12 V N 1.967 121.863 119.914 -0.031 0.000 3.160 12 V HA 0.568 4.688 4.120 0.000 0.000 0.310 12 V C -1.097 174.987 176.094 -0.017 0.000 1.181 12 V CA -0.958 61.324 62.300 -0.030 0.000 1.047 12 V CB 2.219 34.015 31.823 -0.045 0.000 1.068 12 V HN 1.045 nan 8.190 nan 0.000 0.441 13 Q N 2.171 121.962 119.800 -0.015 0.000 2.259 13 Q HA 0.671 5.011 4.340 0.000 0.000 0.249 13 Q C 0.039 176.036 176.000 -0.004 0.000 0.914 13 Q CA -0.093 55.705 55.803 -0.007 0.000 0.904 13 Q CB 1.516 30.249 28.738 -0.007 0.000 1.213 13 Q HN 1.189 nan 8.270 nan 0.000 0.428 14 A N 2.480 125.302 122.820 0.003 0.000 2.573 14 A HA 0.318 4.638 4.320 0.000 0.000 0.250 14 A C 1.090 178.676 177.584 0.004 0.000 1.049 14 A CA 1.067 53.109 52.037 0.008 0.000 0.767 14 A CB -1.000 18.006 19.000 0.011 0.000 0.965 14 A HN 1.228 nan 8.150 nan 0.000 0.514 15 G N 1.784 110.588 108.800 0.007 0.000 2.307 15 G HA2 0.037 3.997 3.960 0.000 0.000 0.210 15 G HA3 0.037 3.997 3.960 0.000 0.000 0.210 15 G C 1.047 175.944 174.900 -0.006 0.000 1.005 15 G CA 0.291 45.392 45.100 0.002 0.000 0.634 15 G HN 1.949 nan 8.290 nan 0.000 0.496 16 G N 0.041 108.833 108.800 -0.013 0.000 2.712 16 G HA2 0.501 4.461 3.960 0.000 0.000 0.258 16 G HA3 0.501 4.461 3.960 0.000 0.000 0.258 16 G C 0.009 174.884 174.900 -0.042 0.000 1.241 16 G CA 1.030 46.113 45.100 -0.028 0.000 0.923 16 G HN 1.115 nan 8.290 nan 0.000 0.548 17 S N -1.294 114.369 115.700 -0.062 0.000 2.549 17 S HA 0.667 5.137 4.470 0.000 0.000 0.280 17 S C -0.711 173.815 174.600 -0.124 0.000 1.109 17 S CA -0.422 57.722 58.200 -0.094 0.000 0.905 17 S CB 1.650 64.801 63.200 -0.080 0.000 1.081 17 S HN 0.484 nan 8.310 nan 0.000 0.477 18 L N 1.764 122.874 121.223 -0.187 0.000 2.393 18 L HA 0.657 4.997 4.340 0.000 0.000 0.260 18 L C -0.417 176.298 176.870 -0.257 0.000 1.002 18 L CA -0.730 53.983 54.840 -0.212 0.000 0.818 18 L CB 2.275 44.179 42.059 -0.257 0.000 1.369 18 L HN 0.484 nan 8.230 nan 0.000 0.412 19 R N 2.456 122.830 120.500 -0.209 0.000 2.435 19 R HA 0.570 4.910 4.340 0.000 0.000 0.308 19 R C -1.516 174.679 176.300 -0.176 0.000 0.975 19 R CA -0.550 55.435 56.100 -0.191 0.000 0.867 19 R CB 1.082 31.320 30.300 -0.103 0.000 1.171 19 R HN 0.572 nan 8.270 nan 0.000 0.470 20 L N 2.459 123.492 121.223 -0.317 0.000 2.395 20 L HA 0.429 4.769 4.340 0.000 0.000 0.269 20 L C 0.043 176.885 176.870 -0.048 0.000 1.133 20 L CA -0.353 54.295 54.840 -0.319 0.000 0.812 20 L CB 1.767 43.330 42.059 -0.826 0.000 1.125 20 L HN 0.615 nan 8.230 nan 0.000 0.452 21 S N 0.497 116.285 115.700 0.146 0.000 2.568 21 S HA 0.536 5.006 4.470 0.000 0.000 0.293 21 S C -1.294 173.477 174.600 0.285 0.000 1.089 21 S CA -0.550 57.762 58.200 0.188 0.000 0.945 21 S CB 2.174 65.444 63.200 0.117 0.000 1.077 21 S HN 0.682 nan 8.310 nan 0.000 0.485 22 c N 2.746 121.405 118.600 0.100 0.000 2.505 22 c HA 0.814 5.384 4.570 0.000 0.000 0.342 22 c C -0.013 174.025 174.090 -0.086 0.000 1.121 22 c CA -0.204 56.132 56.329 0.012 0.000 1.306 22 c CB -0.679 41.742 42.510 -0.148 0.000 1.897 22 c HN 1.026 nan 8.230 nan 0.000 0.446 23 A N 3.992 126.777 122.820 -0.058 0.000 2.299 23 A HA 1.026 5.346 4.320 0.000 0.000 0.332 23 A C -0.317 177.223 177.584 -0.072 0.000 1.131 23 A CA 0.094 52.090 52.037 -0.069 0.000 0.844 23 A CB 1.387 20.359 19.000 -0.047 0.000 1.251 23 A HN 2.088 nan 8.150 nan 0.000 0.486 24 A N -0.022 122.745 122.820 -0.089 0.000 2.594 24 A HA 0.821 5.141 4.320 0.000 0.000 0.295 24 A C -0.283 177.219 177.584 -0.136 0.000 1.071 24 A CA 0.210 52.184 52.037 -0.106 0.000 0.685 24 A CB 1.049 19.986 19.000 -0.104 0.000 1.285 24 A HN 2.322 nan 8.150 nan 0.000 0.405 29 F N 0.525 120.493 119.950 0.031 0.000 2.914 29 F HA 0.659 5.186 4.527 0.000 0.000 0.379 29 F C 0.053 175.877 175.800 0.039 0.000 1.324 29 F CA -1.054 56.960 58.000 0.025 0.000 1.112 29 F CB 1.860 40.872 39.000 0.021 0.000 1.574 29 F HN 0.656 nan 8.300 nan 0.000 0.483 30 S N 0.328 116.275 115.700 0.412 0.000 2.130 30 S HA 0.290 4.760 4.470 0.000 0.000 0.165 30 S C -0.576 174.062 174.600 0.062 0.000 1.677 30 S CA -0.219 58.096 58.200 0.192 0.000 1.227 30 S CB 0.321 63.626 63.200 0.175 0.000 1.115 30 S HN 0.563 nan 8.310 nan 0.000 0.452 31 S N -0.130 115.579 115.700 0.015 0.000 3.093 31 S HA 0.455 4.925 4.470 0.000 0.000 0.251 31 S C -0.528 173.855 174.600 -0.363 0.000 0.905 31 S CA -0.437 57.652 58.200 -0.184 0.000 1.124 31 S CB -0.271 62.745 63.200 -0.307 0.000 1.124 31 S HN 0.598 nan 8.310 nan 0.000 0.574 32 Y N 0.997 121.338 120.300 0.068 0.000 2.625 32 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 32 Y C -2.692 173.241 175.900 0.055 0.000 1.123 32 Y CA -2.199 55.944 58.100 0.071 0.000 1.046 32 Y CB 1.486 39.987 38.460 0.069 0.000 1.299 32 Y HN -0.016 nan 8.280 nan 0.000 0.464 33 P HA 0.142 nan 4.420 nan 0.000 0.269 33 P C -1.063 176.244 177.300 0.012 0.000 1.209 33 P CA 0.394 63.512 63.100 0.029 0.000 0.776 33 P CB 0.908 32.563 31.700 -0.076 0.000 0.876 34 M N 1.249 120.809 119.600 -0.067 0.000 2.518 34 M HA 0.661 5.141 4.480 0.000 0.000 0.300 34 M C 0.115 176.335 176.300 -0.133 0.000 1.175 34 M CA -0.291 54.971 55.300 -0.063 0.000 0.890 34 M CB 3.019 35.583 32.600 -0.060 0.000 1.710 34 M HN 0.524 nan 8.290 nan 0.000 0.453 35 G N 1.058 109.778 108.800 -0.135 0.000 2.684 35 G HA2 0.704 4.664 3.960 0.000 0.000 0.290 35 G HA3 0.704 4.664 3.960 0.000 0.000 0.290 35 G C -2.736 172.046 174.900 -0.196 0.000 1.425 35 G CA -0.581 44.432 45.100 -0.146 0.000 0.822 35 G HN 0.708 nan 8.290 nan 0.000 0.482 36 W N -0.038 121.269 121.300 0.010 0.000 2.532 36 W HA 0.687 5.347 4.660 -0.000 0.000 0.321 36 W C -1.149 175.364 176.519 -0.009 0.000 1.037 36 W CA -0.604 56.818 57.345 0.128 0.000 1.220 36 W CB 1.745 31.313 29.460 0.180 0.000 1.361 36 W HN 0.386 nan 8.180 nan 0.000 0.468 37 Y N 2.048 122.503 120.300 0.259 0.000 2.509 37 Y HA 0.638 5.188 4.550 0.000 0.000 0.341 37 Y C 0.274 176.203 175.900 0.048 0.000 1.038 37 Y CA -1.639 56.509 58.100 0.079 0.000 1.089 37 Y CB 1.928 40.322 38.460 -0.111 0.000 1.241 37 Y HN 0.363 nan 8.280 nan 0.000 0.468 38 R N 1.214 121.726 120.500 0.020 0.000 2.628 38 R HA 0.585 4.925 4.340 0.000 0.000 0.288 38 R C -1.506 174.739 176.300 -0.091 0.000 0.980 38 R CA -1.103 54.832 56.100 -0.275 0.000 0.891 38 R CB 1.976 31.754 30.300 -0.870 0.000 1.188 38 R HN 0.480 nan 8.270 nan 0.000 0.450 39 Q N 2.249 122.038 119.800 -0.017 0.000 2.464 39 Q HA 0.359 4.699 4.340 0.000 0.000 0.256 39 Q C -1.122 174.892 176.000 0.023 0.000 1.020 39 Q CA -0.381 55.441 55.803 0.031 0.000 0.716 39 Q CB 2.030 30.838 28.738 0.117 0.000 1.230 39 Q HN 0.824 nan 8.270 nan 0.000 0.494 40 A N 4.896 127.714 122.820 -0.003 0.000 2.354 40 A HA 0.553 4.873 4.320 0.000 0.000 0.269 40 A C -2.097 175.500 177.584 0.022 0.000 1.109 40 A CA -1.163 50.884 52.037 0.016 0.000 0.800 40 A CB -0.032 18.977 19.000 0.015 0.000 1.045 40 A HN 0.405 nan 8.150 nan 0.000 0.489 41 P HA 0.013 nan 4.420 nan 0.000 0.260 41 P C 0.773 178.083 177.300 0.017 0.000 1.172 41 P CA 1.767 64.882 63.100 0.026 0.000 0.760 41 P CB 0.233 31.950 31.700 0.028 0.000 0.773 42 G N 1.466 110.274 108.800 0.013 0.000 2.273 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 42 G C -0.027 174.875 174.900 0.005 0.000 1.047 42 G CA 0.534 45.639 45.100 0.008 0.000 0.869 42 G HN 0.697 nan 8.290 nan 0.000 0.502 43 K N -0.653 119.749 120.400 0.002 0.000 2.480 43 K HA 0.604 4.924 4.320 0.000 0.000 0.258 43 K C -0.106 176.488 176.600 -0.010 0.000 0.990 43 K CA -0.871 55.415 56.287 -0.002 0.000 0.857 43 K CB 1.254 33.755 32.500 0.001 0.000 1.384 43 K HN 0.055 nan 8.250 nan 0.000 0.446 44 E N 0.594 120.786 120.200 -0.012 0.000 2.349 44 E HA 0.079 4.429 4.350 0.000 0.000 0.265 44 E C -0.526 176.060 176.600 -0.024 0.000 1.064 44 E CA -0.239 56.149 56.400 -0.021 0.000 0.886 44 E CB 1.294 30.985 29.700 -0.015 0.000 1.036 44 E HN 0.632 nan 8.360 nan 0.000 0.413 45 C N 2.582 121.857 119.300 -0.042 0.000 2.662 45 C HA 0.128 4.588 4.460 0.000 0.000 0.420 45 C C 0.266 175.266 174.990 0.017 0.000 1.314 45 C CA 0.229 59.222 59.018 -0.041 0.000 1.963 45 C CB -0.553 27.113 27.740 -0.123 0.000 2.686 45 C HN 0.709 nan 8.230 nan 0.000 0.609 46 E N 4.141 124.371 120.200 0.050 0.000 2.292 46 E HA 0.416 4.766 4.350 0.000 0.000 0.272 46 E C -1.518 175.084 176.600 0.004 0.000 0.881 46 E CA -0.807 55.618 56.400 0.041 0.000 0.754 46 E CB 1.268 30.967 29.700 -0.002 0.000 1.201 46 E HN 0.672 nan 8.360 nan 0.000 0.425 47 L N 4.182 125.335 121.223 -0.117 0.000 2.456 47 L HA 0.142 4.482 4.340 0.000 0.000 0.277 47 L C 0.872 177.624 176.870 -0.196 0.000 1.124 47 L CA 0.766 55.328 54.840 -0.464 0.000 0.880 47 L CB 0.917 42.717 42.059 -0.433 0.000 1.192 47 L HN 0.683 nan 8.230 nan 0.000 0.463 48 S N 3.776 119.411 115.700 -0.108 0.000 2.356 48 S HA 0.458 4.928 4.470 0.000 0.000 0.219 48 S C 0.568 175.255 174.600 0.144 0.000 1.036 48 S CA 0.522 58.790 58.200 0.113 0.000 0.965 48 S CB 0.081 63.477 63.200 0.327 0.000 0.864 48 S HN 0.916 nan 8.310 nan 0.000 0.471 49 A N -0.022 122.856 122.820 0.096 0.000 2.612 49 A HA 0.780 5.100 4.320 0.000 0.000 0.293 49 A C -0.812 176.709 177.584 -0.105 0.000 1.075 49 A CA -0.811 51.218 52.037 -0.012 0.000 0.680 49 A CB 1.341 20.418 19.000 0.128 0.000 1.279 49 A HN 0.464 nan 8.150 nan 0.000 0.411 50 R N 0.267 120.613 120.500 -0.256 0.000 2.626 50 R HA 0.723 5.063 4.340 0.000 0.000 0.274 50 R C -2.298 173.780 176.300 -0.369 0.000 1.031 50 R CA -0.553 55.358 56.100 -0.314 0.000 0.898 50 R CB 1.633 31.676 30.300 -0.428 0.000 1.222 50 R HN 0.916 nan 8.270 nan 0.000 0.455 51 I N 3.807 124.179 120.570 -0.331 0.000 2.466 51 I HA 0.431 4.601 4.170 0.000 0.000 0.289 51 I C -1.515 174.450 176.117 -0.253 0.000 1.026 51 I CA -0.559 60.622 61.300 -0.197 0.000 1.078 51 I CB 1.178 39.168 38.000 -0.017 0.000 1.249 51 I HN 0.568 nan 8.210 nan 0.000 0.429 52 F N 4.348 124.314 119.950 0.027 0.000 2.380 52 F HA 0.345 4.872 4.527 0.000 0.000 0.319 52 F C 1.909 177.730 175.800 0.034 0.000 1.113 52 F CA 0.165 58.188 58.000 0.039 0.000 1.056 52 F CB 0.882 39.900 39.000 0.029 0.000 1.289 52 F HN 0.540 nan 8.300 nan 0.000 0.515 53 S N 0.416 116.258 115.700 0.236 0.000 2.365 53 S HA -0.234 4.236 4.470 0.000 0.000 0.225 53 S C 1.710 176.366 174.600 0.094 0.000 1.039 53 S CA 2.029 60.294 58.200 0.107 0.000 1.033 53 S CB -0.646 62.577 63.200 0.039 0.000 0.887 53 S HN 0.773 nan 8.310 nan 0.000 0.447 54 D N -0.523 119.942 120.400 0.108 0.000 2.378 54 D HA 0.058 4.698 4.640 0.000 0.000 0.222 54 D C 1.464 177.819 176.300 0.091 0.000 0.980 54 D CA 1.042 55.085 54.000 0.070 0.000 0.907 54 D CB -0.711 40.112 40.800 0.038 0.000 0.899 54 D HN 0.654 nan 8.370 nan 0.000 0.527 55 G N 0.650 109.532 108.800 0.136 0.000 2.213 55 G HA2 -0.307 3.653 3.960 0.000 0.000 0.236 55 G HA3 -0.307 3.653 3.960 0.000 0.000 0.236 55 G C 0.494 175.488 174.900 0.157 0.000 0.991 55 G CA 0.407 45.585 45.100 0.130 0.000 0.629 55 G HN 0.752 nan 8.290 nan 0.000 0.517 56 S N 0.086 115.899 115.700 0.188 0.000 2.589 56 S HA 0.797 5.267 4.470 0.000 0.000 0.265 56 S C 0.310 175.090 174.600 0.301 0.000 1.342 56 S CA 0.911 59.228 58.200 0.196 0.000 1.005 56 S CB 2.028 65.296 63.200 0.112 0.000 0.909 56 S HN 2.112 nan 8.310 nan 0.000 0.555 57 A N 1.089 124.038 122.820 0.215 0.000 2.594 57 A HA 0.719 5.039 4.320 0.000 0.000 0.291 57 A C -0.922 176.677 177.584 0.025 0.000 1.105 57 A CA -1.183 50.895 52.037 0.070 0.000 0.694 57 A CB 0.994 19.896 19.000 -0.163 0.000 1.291 57 A HN 0.929 nan 8.150 nan 0.000 0.410 58 N N -0.747 117.863 118.700 -0.149 0.000 2.335 58 N HA 0.743 5.483 4.740 0.000 0.000 0.304 58 N C -2.003 173.316 175.510 -0.319 0.000 1.135 58 N CA -0.312 52.691 53.050 -0.079 0.000 0.817 58 N CB 1.764 40.258 38.487 0.012 0.000 1.294 58 N HN 0.552 nan 8.380 nan 0.000 0.497 59 Y N 0.144 120.475 120.300 0.051 0.000 2.513 59 Y HA 0.466 5.016 4.550 -0.000 0.000 0.340 59 Y C -0.346 175.549 175.900 -0.009 0.000 1.055 59 Y CA -1.101 57.015 58.100 0.026 0.000 1.020 59 Y CB 1.488 39.963 38.460 0.026 0.000 1.301 59 Y HN 0.556 nan 8.280 nan 0.000 0.453 60 A N 1.925 124.828 122.820 0.138 0.000 2.498 60 A HA 0.083 4.403 4.320 0.000 0.000 0.239 60 A C 1.386 178.981 177.584 0.019 0.000 1.068 60 A CA 0.388 52.450 52.037 0.042 0.000 0.766 60 A CB 0.091 19.092 19.000 0.002 0.000 1.003 60 A HN 0.935 nan 8.150 nan 0.000 0.497 61 D N 1.822 122.225 120.400 0.005 0.000 2.221 61 D HA -0.201 4.439 4.640 0.000 0.000 0.204 61 D C 1.500 177.763 176.300 -0.062 0.000 0.982 61 D CA 1.754 55.745 54.000 -0.015 0.000 0.857 61 D CB -0.299 40.496 40.800 -0.007 0.000 0.934 61 D HN 0.574 nan 8.370 nan 0.000 0.475 62 S N 0.243 115.895 115.700 -0.080 0.000 2.515 62 S HA -0.054 4.416 4.470 0.000 0.000 0.231 62 S C 2.050 176.510 174.600 -0.234 0.000 0.987 62 S CA 0.814 58.942 58.200 -0.120 0.000 0.936 62 S CB -0.126 63.019 63.200 -0.092 0.000 0.766 62 S HN 0.371 nan 8.310 nan 0.000 0.528 63 V N -2.556 117.169 119.914 -0.315 0.000 3.477 63 V HA 0.427 4.547 4.120 0.000 0.000 0.297 63 V C 0.451 176.275 176.094 -0.450 0.000 1.433 63 V CA -0.568 61.350 62.300 -0.637 0.000 1.052 63 V CB -0.802 30.390 31.823 -1.051 0.000 0.895 63 V HN 0.292 nan 8.190 nan 0.000 0.438 64 K N 1.684 121.926 120.400 -0.263 0.000 2.491 64 K HA 0.353 4.673 4.320 0.000 0.000 0.279 64 K C 1.389 177.833 176.600 -0.259 0.000 1.026 64 K CA 1.464 57.596 56.287 -0.258 0.000 1.070 64 K CB -0.067 32.371 32.500 -0.103 0.000 0.887 64 K HN 0.801 nan 8.250 nan 0.000 0.481 65 G N 4.115 112.718 108.800 -0.328 0.000 2.299 65 G HA2 -0.328 3.632 3.960 0.000 0.000 0.237 65 G HA3 -0.328 3.632 3.960 0.000 0.000 0.237 65 G C 1.067 175.882 174.900 -0.142 0.000 1.027 65 G CA 0.414 45.395 45.100 -0.199 0.000 0.619 65 G HN 0.688 nan 8.290 nan 0.000 0.513 66 R N -0.887 119.527 120.500 -0.145 0.000 2.105 66 R HA 0.317 4.657 4.340 0.000 0.000 0.214 66 R C 0.403 176.865 176.300 0.270 0.000 1.091 66 R CA 0.655 56.765 56.100 0.015 0.000 1.007 66 R CB 0.060 30.340 30.300 -0.033 0.000 0.912 66 R HN 0.294 nan 8.270 nan 0.000 0.450 67 F N 0.832 120.679 119.950 -0.172 0.000 2.422 67 F HA 0.339 4.866 4.527 -0.000 0.000 0.333 67 F C 0.181 175.900 175.800 -0.134 0.000 1.095 67 F CA -1.153 56.782 58.000 -0.109 0.000 1.038 67 F CB 1.730 40.729 39.000 -0.000 0.000 1.156 67 F HN -0.270 nan 8.300 nan 0.000 0.483 68 T N 4.513 119.183 114.554 0.192 0.000 2.847 68 T HA 0.470 4.820 4.350 0.000 0.000 0.291 68 T C -0.309 174.566 174.700 0.292 0.000 0.998 68 T CA -0.374 61.867 62.100 0.235 0.000 0.967 68 T CB 1.376 70.311 68.868 0.112 0.000 0.954 68 T HN 0.487 nan 8.240 nan 0.000 0.441 69 I N 3.459 124.290 120.570 0.434 0.000 2.499 69 I HA 0.677 4.847 4.170 0.000 0.000 0.296 69 I C 0.018 176.299 176.117 0.272 0.000 0.992 69 I CA 0.095 61.588 61.300 0.321 0.000 1.297 69 I CB 0.866 39.031 38.000 0.275 0.000 1.410 69 I HN 0.829 nan 8.210 nan 0.000 0.507 70 S N 6.569 122.447 115.700 0.296 0.000 2.625 70 S HA 0.676 5.146 4.470 0.000 0.000 0.271 70 S C -1.123 173.653 174.600 0.294 0.000 1.161 70 S CA -1.089 57.269 58.200 0.264 0.000 0.820 70 S CB 1.933 65.277 63.200 0.240 0.000 1.137 70 S HN 0.848 nan 8.310 nan 0.000 0.470 71 R N -0.033 120.612 120.500 0.240 0.000 2.574 71 R HA 0.603 4.943 4.340 0.000 0.000 0.288 71 R C -1.343 175.083 176.300 0.210 0.000 1.004 71 R CA -0.628 55.593 56.100 0.202 0.000 0.895 71 R CB 1.277 31.657 30.300 0.135 0.000 1.191 71 R HN 0.508 nan 8.270 nan 0.000 0.444 72 D N 0.896 121.434 120.400 0.230 0.000 2.240 72 D HA 0.019 4.659 4.640 0.000 0.000 0.206 72 D C 0.387 176.775 176.300 0.146 0.000 0.963 72 D CA 0.744 54.871 54.000 0.212 0.000 0.863 72 D CB 0.261 41.228 40.800 0.279 0.000 0.973 72 D HN 0.732 nan 8.370 nan 0.000 0.501 73 N N -0.924 117.858 118.700 0.137 0.000 1.922 73 N HA -0.334 4.406 4.740 0.000 0.000 0.219 73 N C 1.305 176.908 175.510 0.154 0.000 0.931 73 N CA 1.792 54.925 53.050 0.139 0.000 3.603 73 N CB -1.211 37.334 38.487 0.097 0.000 0.737 73 N HN 0.290 nan 8.380 nan 0.000 0.353 74 A N 0.445 123.339 122.820 0.124 0.000 1.897 74 A HA 0.362 4.682 4.320 0.000 0.000 0.215 74 A C 2.237 179.885 177.584 0.106 0.000 1.181 74 A CA 2.563 54.667 52.037 0.111 0.000 0.620 74 A CB -0.529 18.524 19.000 0.088 0.000 0.821 74 A HN 0.595 nan 8.150 nan 0.000 0.443 75 A N -1.742 121.143 122.820 0.108 0.000 2.178 75 A HA 0.181 4.501 4.320 0.000 0.000 0.211 75 A C 0.932 178.547 177.584 0.052 0.000 1.157 75 A CA 0.646 52.735 52.037 0.086 0.000 0.780 75 A CB -0.361 18.714 19.000 0.126 0.000 0.828 75 A HN 0.483 nan 8.150 nan 0.000 0.476 76 N N 0.393 119.139 118.700 0.076 0.000 2.735 76 N HA -0.128 4.612 4.740 0.000 0.000 0.248 76 N C -0.237 175.263 175.510 -0.016 0.000 1.083 76 N CA 1.431 54.510 53.050 0.048 0.000 0.703 76 N CB -1.423 37.042 38.487 -0.036 0.000 1.005 76 N HN 0.796 nan 8.380 nan 0.000 0.550 77 T N -2.723 111.810 114.554 -0.035 0.000 2.876 77 T HA 0.824 5.174 4.350 0.000 0.000 0.289 77 T C -0.146 174.384 174.700 -0.282 0.000 1.014 77 T CA -0.387 61.594 62.100 -0.199 0.000 0.986 77 T CB 2.571 71.253 68.868 -0.310 0.000 1.021 77 T HN 0.335 nan 8.240 nan 0.000 0.458 78 A N 2.304 124.948 122.820 -0.294 0.000 2.337 78 A HA 0.802 5.122 4.320 0.000 0.000 0.329 78 A C -1.414 176.102 177.584 -0.114 0.000 1.146 78 A CA -0.868 51.107 52.037 -0.103 0.000 0.800 78 A CB 0.597 19.588 19.000 -0.015 0.000 1.220 78 A HN 0.824 nan 8.150 nan 0.000 0.472 79 Y N 0.237 120.745 120.300 0.347 0.000 2.562 79 Y HA 0.677 5.227 4.550 -0.000 0.000 0.343 79 Y C -0.436 175.569 175.900 0.176 0.000 1.025 79 Y CA -0.998 57.255 58.100 0.255 0.000 1.082 79 Y CB 2.251 40.774 38.460 0.105 0.000 1.264 79 Y HN 0.551 nan 8.280 nan 0.000 0.478 80 L N 2.535 123.734 121.223 -0.041 0.000 2.518 80 L HA 0.407 4.747 4.340 0.000 0.000 0.262 80 L C -1.242 175.414 176.870 -0.357 0.000 0.982 80 L CA -0.370 54.244 54.840 -0.376 0.000 0.873 80 L CB 1.118 42.416 42.059 -1.269 0.000 1.198 80 L HN 0.601 nan 8.230 nan 0.000 0.427 81 Q N 4.554 124.244 119.800 -0.184 0.000 2.259 81 Q HA 0.751 5.091 4.340 0.000 0.000 0.246 81 Q C -1.370 174.442 176.000 -0.313 0.000 0.920 81 Q CA -0.541 55.137 55.803 -0.208 0.000 0.895 81 Q CB 2.443 31.123 28.738 -0.096 0.000 1.220 81 Q HN 0.648 nan 8.270 nan 0.000 0.439 82 L N 1.343 122.609 121.223 0.072 0.000 2.643 82 L HA 0.397 4.737 4.340 0.000 0.000 0.256 82 L C -1.247 175.665 176.870 0.069 0.000 0.931 82 L CA -0.642 54.259 54.840 0.100 0.000 0.895 82 L CB 2.249 44.334 42.059 0.044 0.000 1.430 82 L HN 0.461 nan 8.230 nan 0.000 0.419 83 K N 2.502 122.952 120.400 0.084 0.000 2.259 83 K HA 0.445 4.765 4.320 0.000 0.000 0.249 83 K C -1.874 174.763 176.600 0.062 0.000 0.942 83 K CA -1.734 54.586 56.287 0.054 0.000 0.816 83 K CB 2.241 34.764 32.500 0.039 0.000 1.155 83 K HN 0.196 nan 8.250 nan 0.000 0.428 84 P HA -0.246 nan 4.420 nan 0.000 0.216 84 P C 0.300 177.637 177.300 0.060 0.000 1.154 84 P CA 1.660 64.787 63.100 0.046 0.000 0.865 84 P CB 0.286 32.004 31.700 0.031 0.000 0.789 85 E N 0.120 120.352 120.200 0.054 0.000 2.219 85 E HA -0.183 4.167 4.350 0.000 0.000 0.198 85 E C 1.614 178.271 176.600 0.094 0.000 0.998 85 E CA 1.240 57.673 56.400 0.056 0.000 0.818 85 E CB -0.952 28.769 29.700 0.035 0.000 0.741 85 E HN 0.371 nan 8.360 nan 0.000 0.477 86 D N 0.330 120.812 120.400 0.136 0.000 2.371 86 D HA -0.045 4.595 4.640 0.000 0.000 0.221 86 D C -0.002 176.462 176.300 0.273 0.000 0.986 86 D CA 0.602 54.750 54.000 0.247 0.000 0.899 86 D CB -0.269 40.715 40.800 0.306 0.000 0.902 86 D HN 0.091 nan 8.370 nan 0.000 0.530 87 T N 1.403 116.059 114.554 0.169 0.000 2.871 87 T HA 0.393 4.743 4.350 0.000 0.000 0.296 87 T C 0.330 175.129 174.700 0.165 0.000 0.998 87 T CA 0.213 62.406 62.100 0.155 0.000 1.162 87 T CB 0.779 69.701 68.868 0.089 0.000 0.947 87 T HN 0.228 nan 8.240 nan 0.000 0.536 88 A N 3.000 125.951 122.820 0.219 0.000 2.395 88 A HA 0.505 4.825 4.320 0.000 0.000 0.296 88 A C -1.118 176.584 177.584 0.197 0.000 0.983 88 A CA -0.934 51.183 52.037 0.133 0.000 0.581 88 A CB 0.367 19.362 19.000 -0.007 0.000 1.426 88 A HN 0.588 nan 8.150 nan 0.000 0.503 89 V N 0.585 120.547 119.914 0.080 0.000 2.546 89 V HA 0.527 4.647 4.120 0.000 0.000 0.284 89 V C -0.870 175.222 176.094 -0.004 0.000 1.050 89 V CA -0.046 62.279 62.300 0.042 0.000 0.981 89 V CB 0.770 32.556 31.823 -0.062 0.000 0.990 89 V HN 0.664 nan 8.190 nan 0.000 0.474 90 Y N 3.224 123.453 120.300 -0.118 0.000 2.364 90 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 90 Y C -0.423 175.463 175.900 -0.022 0.000 0.975 90 Y CA -0.899 57.236 58.100 0.059 0.000 1.089 90 Y CB 1.575 40.103 38.460 0.113 0.000 1.192 90 Y HN 0.526 nan 8.280 nan 0.000 0.454 91 Y N 1.189 121.688 120.300 0.332 0.000 2.393 91 Y HA 0.459 5.009 4.550 -0.000 0.000 0.341 91 Y C -0.076 175.963 175.900 0.230 0.000 0.988 91 Y CA -0.988 57.247 58.100 0.225 0.000 1.078 91 Y CB 1.547 40.013 38.460 0.011 0.000 1.203 91 Y HN 0.628 nan 8.280 nan 0.000 0.453 92 c N 3.459 122.171 118.600 0.186 0.000 2.369 92 c HA 0.902 5.472 4.570 0.000 0.000 0.358 92 c C 0.037 174.145 174.090 0.030 0.000 1.274 92 c CA -0.211 55.948 56.329 -0.283 0.000 1.935 92 c CB -1.550 40.687 42.510 -0.454 0.000 2.431 92 c HN 0.854 nan 8.230 nan 0.000 0.545 93 A N 4.485 127.325 122.820 0.033 0.000 2.454 93 A HA 1.028 5.348 4.320 0.000 0.000 0.302 93 A C -0.528 177.166 177.584 0.183 0.000 1.079 93 A CA 0.149 52.387 52.037 0.336 0.000 0.731 93 A CB 1.554 20.841 19.000 0.478 0.000 1.299 93 A HN 2.274 nan 8.150 nan 0.000 0.413 94 A N -0.288 122.654 122.820 0.203 0.000 2.544 94 A HA 0.999 5.319 4.320 0.000 0.000 0.291 94 A C -0.068 177.567 177.584 0.085 0.000 1.055 94 A CA 0.168 52.277 52.037 0.120 0.000 0.651 94 A CB 0.473 19.527 19.000 0.090 0.000 1.296 94 A HN 2.948 nan 8.150 nan 0.000 0.431 95 G N -0.342 108.499 108.800 0.069 0.000 2.525 95 G HA2 0.408 4.368 3.960 0.000 0.000 0.685 95 G HA3 0.408 4.368 3.960 0.000 0.000 0.685 95 G C -3.374 171.346 174.900 -0.300 0.000 1.285 95 G CA -0.174 44.887 45.100 -0.066 0.000 0.849 95 G HN 0.958 nan 8.290 nan 0.000 0.653 96 P HA 0.554 nan 4.420 nan 0.000 0.274 96 P C 0.957 178.001 177.300 -0.427 0.000 1.231 96 P CA 1.448 64.042 63.100 -0.843 0.000 0.790 96 P CB 1.331 32.169 31.700 -1.436 0.000 0.951 97 G N 1.189 109.833 108.800 -0.260 0.000 2.660 97 G HA2 0.063 4.023 3.960 0.000 0.000 0.247 97 G HA3 0.063 4.023 3.960 0.000 0.000 0.247 97 G C -0.812 173.991 174.900 -0.162 0.000 1.328 97 G CA -0.105 44.877 45.100 -0.198 0.000 0.884 97 G HN 0.961 nan 8.290 nan 0.000 0.531 98 S N -1.001 114.608 115.700 -0.151 0.000 2.547 98 S HA 0.836 5.306 4.470 0.000 0.000 0.281 98 S C 0.542 175.055 174.600 -0.145 0.000 1.118 98 S CA 0.361 58.500 58.200 -0.101 0.000 0.947 98 S CB 1.871 65.049 63.200 -0.036 0.000 1.053 98 S HN 2.415 nan 8.310 nan 0.000 0.482 99 G N 1.078 109.802 108.800 -0.127 0.000 2.571 99 G HA2 0.299 4.259 3.960 0.000 0.000 0.204 99 G HA3 0.299 4.259 3.960 0.000 0.000 0.204 99 G C -2.173 172.793 174.900 0.110 0.000 1.315 99 G CA -0.479 44.526 45.100 -0.158 0.000 0.593 99 G HN 0.644 nan 8.290 nan 0.000 1.002 100 P HA 0.036 nan 4.420 nan 0.000 0.122 100 P C 0.379 177.357 177.300 -0.537 0.000 1.017 100 P CA 0.754 63.873 63.100 0.032 0.000 0.989 100 P CB -0.852 30.944 31.700 0.160 0.000 1.568 101 N N -1.378 116.858 118.700 -0.774 0.000 3.214 101 N HA -0.302 4.438 4.740 0.000 0.000 0.208 101 N C -0.168 174.429 175.510 -1.522 0.000 0.166 101 N CA 2.088 54.459 53.050 -1.133 0.000 3.348 101 N CB -1.833 35.918 38.487 -1.226 0.000 1.068 101 N HN 0.445 nan 8.380 nan 0.000 0.323 102 Y N -0.445 119.334 120.300 -0.869 0.000 2.342 102 Y HA 0.574 5.124 4.550 -0.000 0.000 0.334 102 Y C 0.002 175.647 175.900 -0.425 0.000 1.067 102 Y CA -1.102 56.593 58.100 -0.675 0.000 1.128 102 Y CB 0.877 39.158 38.460 -0.298 0.000 1.200 102 Y HN 0.129 nan 8.280 nan 0.000 0.464 103 W N 0.268 121.616 121.300 0.079 0.000 2.902 103 W HA 0.720 5.380 4.660 -0.000 0.000 0.346 103 W C 0.163 176.731 176.519 0.082 0.000 1.139 103 W CA -1.409 55.960 57.345 0.041 0.000 1.139 103 W CB 1.283 30.736 29.460 -0.011 0.000 1.439 103 W HN 0.701 nan 8.180 nan 0.000 0.558 104 G N -0.211 108.826 108.800 0.395 0.000 2.531 104 G HA2 0.223 4.183 3.960 0.000 0.000 0.281 104 G HA3 0.223 4.183 3.960 0.000 0.000 0.281 104 G C 0.038 175.117 174.900 0.298 0.000 1.382 104 G CA -0.524 44.726 45.100 0.250 0.000 1.045 104 G HN 0.608 nan 8.290 nan 0.000 0.533 105 Q N -0.463 119.445 119.800 0.179 0.000 2.360 105 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 105 Q C 0.952 176.971 176.000 0.033 0.000 0.915 105 Q CA 0.373 56.267 55.803 0.152 0.000 0.943 105 Q CB 0.525 29.315 28.738 0.087 0.000 1.064 105 Q HN 0.966 nan 8.270 nan 0.000 0.511 106 G N 1.245 109.970 108.800 -0.124 0.000 2.728 106 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 106 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 106 G C -0.633 174.122 174.900 -0.242 0.000 1.337 106 G CA -0.129 44.587 45.100 -0.640 0.000 0.861 106 G HN 0.091 nan 8.290 nan 0.000 0.597 107 T N 0.945 115.405 114.554 -0.157 0.000 2.937 107 T HA 0.539 4.889 4.350 0.000 0.000 0.297 107 T C 0.065 174.768 174.700 0.005 0.000 0.991 107 T CA -0.217 61.864 62.100 -0.032 0.000 0.990 107 T CB 1.471 70.358 68.868 0.031 0.000 0.991 107 T HN 0.979 nan 8.240 nan 0.000 0.440 108 Q N 3.095 122.893 119.800 -0.003 0.000 2.337 108 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 108 Q C -1.182 174.826 176.000 0.015 0.000 1.002 108 Q CA 0.148 55.969 55.803 0.029 0.000 0.888 108 Q CB 0.658 29.404 28.738 0.014 0.000 1.222 108 Q HN 0.525 nan 8.270 nan 0.000 0.400 109 V N 4.224 124.174 119.914 0.061 0.000 2.525 109 V HA 0.476 4.596 4.120 0.000 0.000 0.299 109 V C -0.821 175.298 176.094 0.042 0.000 1.034 109 V CA -0.658 61.632 62.300 -0.017 0.000 0.863 109 V CB 2.258 33.979 31.823 -0.170 0.000 0.999 109 V HN 0.880 nan 8.190 nan 0.000 0.423 110 T N 4.596 119.153 114.554 0.005 0.000 2.809 110 T HA 0.673 5.023 4.350 0.000 0.000 0.284 110 T C -0.249 174.457 174.700 0.009 0.000 0.992 110 T CA -0.318 61.795 62.100 0.022 0.000 0.957 110 T CB 1.733 70.610 68.868 0.015 0.000 0.942 110 T HN 0.313 nan 8.240 nan 0.000 0.439 111 V N 0.000 119.930 119.914 0.026 0.000 2.409 111 V HA 0.000 4.120 4.120 0.000 0.000 0.244 111 V CA 0.000 62.312 62.300 0.021 0.000 1.235 111 V CB 0.000 31.846 31.823 0.039 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556