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 3ncq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQQG GMQIQFRGRT DATA SEQUENCE MEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 K N 1.651 122.066 120.400 0.025 0.000 2.469 2 K HA 0.517 4.837 4.320 -0.001 0.000 0.254 2 K C -1.392 175.223 176.600 0.025 0.000 0.939 2 K CA -0.805 55.496 56.287 0.023 0.000 0.812 2 K CB 2.899 35.410 32.500 0.018 0.000 1.301 2 K HN 0.622 nan 8.250 nan 0.000 0.433 3 K N 3.080 123.499 120.400 0.030 0.000 2.248 3 K HA 0.339 4.658 4.320 -0.001 0.000 0.281 3 K C -0.573 176.050 176.600 0.038 0.000 1.054 3 K CA -0.348 55.960 56.287 0.035 0.000 0.903 3 K CB 0.419 32.943 32.500 0.041 0.000 1.077 3 K HN 0.523 nan 8.250 nan 0.000 0.474 4 I N 4.475 125.060 120.570 0.024 0.000 2.312 4 I HA 0.159 4.328 4.170 -0.001 0.000 0.290 4 I C -0.096 176.039 176.117 0.030 0.000 1.008 4 I CA -0.378 60.930 61.300 0.014 0.000 1.226 4 I CB 1.334 39.314 38.000 -0.034 0.000 1.371 4 I HN 0.526 nan 8.210 nan 0.000 0.468 5 E N 6.120 126.357 120.200 0.061 0.000 2.114 5 E HA 0.613 4.963 4.350 -0.001 0.000 0.266 5 E C -0.842 175.738 176.600 -0.034 0.000 0.896 5 E CA -0.593 55.852 56.400 0.076 0.000 0.750 5 E CB 2.205 32.037 29.700 0.221 0.000 1.121 5 E HN 0.674 nan 8.360 nan 0.000 0.413 6 A N 4.410 127.199 122.820 -0.052 0.000 2.342 6 A HA 0.570 4.890 4.320 -0.001 0.000 0.323 6 A C -0.640 176.894 177.584 -0.083 0.000 1.125 6 A CA -0.708 51.253 52.037 -0.126 0.000 0.785 6 A CB 0.787 19.748 19.000 -0.065 0.000 1.221 6 A HN 0.468 nan 8.150 nan 0.000 0.463 7 I N 3.741 124.230 120.570 -0.135 0.000 2.330 7 I HA 0.479 4.648 4.170 -0.001 0.000 0.289 7 I C 0.121 176.213 176.117 -0.042 0.000 1.001 7 I CA -0.428 60.836 61.300 -0.060 0.000 1.193 7 I CB 0.634 38.610 38.000 -0.040 0.000 1.345 7 I HN 0.537 nan 8.210 nan 0.000 0.461 8 V N 4.301 124.216 119.914 0.001 0.000 3.102 8 V HA 0.653 4.772 4.120 -0.001 0.000 0.312 8 V C 0.069 176.185 176.094 0.037 0.000 1.135 8 V CA -1.313 61.004 62.300 0.030 0.000 1.022 8 V CB 2.050 33.925 31.823 0.087 0.000 1.056 8 V HN 0.662 nan 8.190 nan 0.000 0.436 9 R N 1.163 121.684 120.500 0.035 0.000 2.590 9 R HA 0.504 4.844 4.340 -0.001 0.000 0.274 9 R C 1.457 177.801 176.300 0.072 0.000 1.061 9 R CA 0.312 56.431 56.100 0.032 0.000 1.081 9 R CB 1.049 31.355 30.300 0.011 0.000 0.984 9 R HN 1.017 nan 8.270 nan 0.000 0.448 10 A N 3.146 126.000 122.820 0.057 0.000 1.933 10 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 10 A C 1.726 179.377 177.584 0.112 0.000 1.175 10 A CA 1.481 53.570 52.037 0.087 0.000 0.628 10 A CB -0.305 18.719 19.000 0.040 0.000 0.814 10 A HN 0.868 nan 8.150 nan 0.000 0.444 11 E N -0.011 120.229 120.200 0.066 0.000 2.268 11 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 11 E C 1.015 177.647 176.600 0.053 0.000 0.995 11 E CA 0.966 57.397 56.400 0.052 0.000 0.836 11 E CB -0.276 29.439 29.700 0.026 0.000 0.763 11 E HN 0.424 nan 8.360 nan 0.000 0.491 12 K N 0.194 120.633 120.400 0.064 0.000 2.323 12 K HA 0.088 4.408 4.320 -0.001 0.000 0.197 12 K C 1.701 178.324 176.600 0.038 0.000 1.043 12 K CA -0.017 56.295 56.287 0.041 0.000 0.997 12 K CB -0.461 32.059 32.500 0.033 0.000 0.807 12 K HN 0.125 nan 8.250 nan 0.000 0.497 13 F N 3.500 123.451 119.950 0.002 0.000 2.120 13 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 13 F C -1.086 174.721 175.800 0.013 0.000 1.095 13 F CA 1.184 59.187 58.000 0.005 0.000 1.249 13 F CB -1.005 37.997 39.000 0.004 0.000 0.995 13 F HN 0.017 nan 8.300 nan 0.000 0.480 14 P HA -0.160 nan 4.420 nan 0.000 0.218 14 P C 1.169 178.304 177.300 -0.275 0.000 1.149 14 P CA 1.960 64.881 63.100 -0.298 0.000 0.817 14 P CB -0.103 31.557 31.700 -0.066 0.000 0.785 15 E N -0.743 119.348 120.200 -0.181 0.000 2.106 15 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 15 E C 1.934 178.436 176.600 -0.163 0.000 0.984 15 E CA 0.866 57.191 56.400 -0.126 0.000 0.806 15 E CB -0.555 29.110 29.700 -0.058 0.000 0.750 15 E HN 0.037 nan 8.360 nan 0.000 0.458 16 V N 1.710 121.484 119.914 -0.234 0.000 2.295 16 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 16 V C 2.382 178.317 176.094 -0.264 0.000 1.049 16 V CA 1.976 64.150 62.300 -0.211 0.000 1.024 16 V CB -0.463 31.263 31.823 -0.162 0.000 0.648 16 V HN 0.206 nan 8.190 nan 0.000 0.447 17 K N 0.430 120.515 120.400 -0.524 0.000 2.032 17 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 17 K C 2.168 178.686 176.600 -0.137 0.000 1.048 17 K CA 1.754 57.823 56.287 -0.364 0.000 0.927 17 K CB -0.371 31.794 32.500 -0.559 0.000 0.712 17 K HN 0.417 nan 8.250 nan 0.000 0.441 18 A N 0.859 123.595 122.820 -0.140 0.000 1.930 18 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 18 A C 2.306 179.881 177.584 -0.014 0.000 1.175 18 A CA 1.738 53.745 52.037 -0.049 0.000 0.627 18 A CB -0.731 18.236 19.000 -0.054 0.000 0.815 18 A HN 0.502 nan 8.150 nan 0.000 0.443 19 A N -0.214 122.585 122.820 -0.034 0.000 1.902 19 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 19 A C 2.166 179.773 177.584 0.037 0.000 1.181 19 A CA 1.444 53.478 52.037 -0.004 0.000 0.623 19 A CB -0.575 18.411 19.000 -0.023 0.000 0.818 19 A HN 0.464 nan 8.150 nan 0.000 0.443 20 L N -0.770 120.476 121.223 0.037 0.000 2.017 20 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 20 L C 2.621 179.592 176.870 0.169 0.000 1.073 20 L CA 1.739 56.654 54.840 0.125 0.000 0.745 20 L CB -0.610 41.502 42.059 0.089 0.000 0.894 20 L HN 0.456 nan 8.230 nan 0.000 0.432 21 E N -0.245 120.034 120.200 0.132 0.000 2.110 21 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 21 E C 2.022 178.698 176.600 0.125 0.000 0.988 21 E CA 1.146 57.662 56.400 0.194 0.000 0.804 21 E CB -0.004 29.831 29.700 0.226 0.000 0.745 21 E HN 0.310 nan 8.360 nan 0.000 0.458 22 E N 0.805 121.055 120.200 0.084 0.000 2.204 22 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 22 E C 1.324 177.930 176.600 0.010 0.000 0.990 22 E CA 0.995 57.427 56.400 0.052 0.000 0.821 22 E CB 0.194 29.916 29.700 0.038 0.000 0.750 22 E HN -0.039 nan 8.360 nan 0.000 0.477 23 R N -1.035 119.473 120.500 0.014 0.000 2.388 23 R HA 0.241 4.581 4.340 -0.001 0.000 0.247 23 R C 0.880 176.969 176.300 -0.351 0.000 0.931 23 R CA 0.589 56.664 56.100 -0.042 0.000 1.082 23 R CB 0.244 30.649 30.300 0.175 0.000 1.135 23 R HN 0.285 nan 8.270 nan 0.000 0.525 24 G N 1.009 109.528 108.800 -0.468 0.000 2.143 24 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.249 24 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.249 24 G C -0.094 174.102 174.900 -1.172 0.000 0.981 24 G CA -0.276 44.230 45.100 -0.989 0.000 0.665 24 G HN 0.298 nan 8.290 nan 0.000 0.528 25 F N 1.185 120.859 119.950 -0.459 0.000 2.462 25 F HA 0.523 5.050 4.527 -0.001 0.000 0.354 25 F C 1.429 177.152 175.800 -0.130 0.000 1.192 25 F CA -0.527 57.326 58.000 -0.245 0.000 1.173 25 F CB 0.155 39.091 39.000 -0.108 0.000 1.402 25 F HN 0.189 nan 8.300 nan 0.000 0.595 26 Y N 1.007 121.373 120.300 0.112 0.000 2.479 26 Y HA 0.186 4.736 4.550 -0.001 0.000 0.283 26 Y C 1.876 177.832 175.900 0.094 0.000 1.109 26 Y CA -0.439 57.709 58.100 0.080 0.000 1.239 26 Y CB 0.226 38.706 38.460 0.032 0.000 1.108 26 Y HN 0.482 nan 8.280 nan 0.000 0.548 27 G N 2.020 110.970 108.800 0.250 0.000 2.370 27 G HA2 0.512 4.471 3.960 -0.001 0.000 0.272 27 G HA3 0.512 4.471 3.960 -0.001 0.000 0.272 27 G C -0.548 174.446 174.900 0.157 0.000 1.208 27 G CA -0.327 44.878 45.100 0.175 0.000 0.856 27 G HN 0.179 nan 8.290 nan 0.000 0.500 28 M N 0.323 120.005 119.600 0.136 0.000 2.605 28 M HA 0.542 5.022 4.480 -0.001 0.000 0.281 28 M C -1.384 174.977 176.300 0.101 0.000 1.166 28 M CA -0.811 54.565 55.300 0.126 0.000 0.875 28 M CB 1.951 34.651 32.600 0.167 0.000 1.732 28 M HN 0.235 nan 8.290 nan 0.000 0.504 29 T N 1.811 116.410 114.554 0.076 0.000 2.848 29 T HA 0.741 5.090 4.350 -0.001 0.000 0.285 29 T C -1.045 173.662 174.700 0.011 0.000 0.995 29 T CA -0.559 61.566 62.100 0.041 0.000 0.970 29 T CB 2.133 71.020 68.868 0.032 0.000 0.976 29 T HN 0.537 nan 8.240 nan 0.000 0.441 30 V N 3.006 122.899 119.914 -0.034 0.000 2.656 30 V HA 0.714 4.834 4.120 -0.001 0.000 0.307 30 V C -0.214 175.805 176.094 -0.124 0.000 1.051 30 V CA -0.700 61.519 62.300 -0.135 0.000 0.893 30 V CB 2.349 34.014 31.823 -0.263 0.000 0.999 30 V HN 0.997 nan 8.190 nan 0.000 0.426 31 T N 2.190 116.663 114.554 -0.134 0.000 2.886 31 T HA 0.371 4.720 4.350 -0.001 0.000 0.292 31 T C -1.080 173.553 174.700 -0.111 0.000 1.012 31 T CA -0.626 61.418 62.100 -0.094 0.000 0.982 31 T CB 1.569 70.407 68.868 -0.050 0.000 1.018 31 T HN 0.598 nan 8.240 nan 0.000 0.451 32 D N 2.711 123.057 120.400 -0.089 0.000 2.312 32 D HA 0.423 5.062 4.640 -0.001 0.000 0.252 32 D C 0.375 176.646 176.300 -0.048 0.000 1.150 32 D CA 0.040 53.994 54.000 -0.077 0.000 0.870 32 D CB 1.351 42.115 40.800 -0.060 0.000 1.153 32 D HN 0.415 nan 8.370 nan 0.000 0.457 33 V N -0.485 119.405 119.914 -0.040 0.000 3.156 33 V HA 0.668 4.787 4.120 -0.001 0.000 0.311 33 V C -0.504 175.582 176.094 -0.013 0.000 1.208 33 V CA -0.981 61.307 62.300 -0.020 0.000 1.063 33 V CB 2.413 34.232 31.823 -0.008 0.000 1.098 33 V HN 0.249 nan 8.190 nan 0.000 0.452 34 K N -0.123 120.274 120.400 -0.004 0.000 2.385 34 K HA 0.860 5.180 4.320 -0.001 0.000 0.248 34 K C -0.408 176.197 176.600 0.008 0.000 0.955 34 K CA -0.266 56.021 56.287 -0.001 0.000 0.816 34 K CB 2.331 34.829 32.500 -0.002 0.000 1.250 34 K HN 1.305 nan 8.250 nan 0.000 0.434 35 G N 0.887 109.693 108.800 0.010 0.000 2.660 35 G HA2 0.604 4.563 3.960 -0.001 0.000 0.290 35 G HA3 0.604 4.563 3.960 -0.001 0.000 0.290 35 G C -1.640 173.270 174.900 0.016 0.000 1.432 35 G CA -0.885 44.226 45.100 0.019 0.000 0.807 35 G HN 0.645 nan 8.290 nan 0.000 0.485 36 R N -1.116 119.396 120.500 0.021 0.000 2.888 36 R HA 0.889 5.229 4.340 -0.001 0.000 0.264 36 R C 0.087 176.403 176.300 0.026 0.000 1.045 36 R CA -0.476 55.635 56.100 0.019 0.000 0.962 36 R CB 1.598 31.907 30.300 0.015 0.000 1.210 36 R HN 0.975 nan 8.270 nan 0.000 0.479 37 G N -0.544 108.269 108.800 0.022 0.000 3.212 37 G HA2 0.135 4.095 3.960 -0.001 0.000 0.188 37 G HA3 0.135 4.095 3.960 -0.001 0.000 0.188 37 G C -0.060 174.853 174.900 0.021 0.000 1.254 37 G CA -0.308 44.808 45.100 0.026 0.000 0.957 37 G HN 0.743 nan 8.290 nan 0.000 0.596 38 Q N -0.685 119.127 119.800 0.020 0.000 2.230 38 Q HA 0.003 4.343 4.340 -0.001 0.000 0.202 38 Q C 1.206 177.214 176.000 0.013 0.000 0.963 38 Q CA 0.640 56.453 55.803 0.017 0.000 0.866 38 Q CB -0.139 28.609 28.738 0.017 0.000 0.931 38 Q HN 0.486 nan 8.270 nan 0.000 0.452 39 Q N 0.326 120.133 119.800 0.011 0.000 2.263 39 Q HA 0.199 4.538 4.340 -0.001 0.000 0.289 39 Q C 0.338 176.345 176.000 0.012 0.000 1.061 39 Q CA 1.390 57.199 55.803 0.009 0.000 0.927 39 Q CB 0.193 28.934 28.738 0.005 0.000 1.154 39 Q HN 0.525 nan 8.270 nan 0.000 0.378 40 G N 2.296 111.104 108.800 0.013 0.000 2.284 40 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 40 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 40 G C 0.673 175.582 174.900 0.015 0.000 1.009 40 G CA -0.033 45.077 45.100 0.016 0.000 0.625 40 G HN 1.680 nan 8.290 nan 0.000 0.501 41 G N 0.025 108.833 108.800 0.013 0.000 2.566 41 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.280 41 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.280 41 G C 1.099 176.006 174.900 0.012 0.000 1.225 41 G CA 1.131 46.238 45.100 0.012 0.000 0.966 41 G HN 1.147 nan 8.290 nan 0.000 0.560 42 M N 0.697 120.304 119.600 0.011 0.000 2.388 42 M HA 0.108 4.587 4.480 -0.001 0.000 0.265 42 M C 1.089 177.396 176.300 0.011 0.000 1.088 42 M CA 2.052 57.358 55.300 0.010 0.000 1.134 42 M CB -0.252 32.353 32.600 0.008 0.000 1.384 42 M HN 0.879 nan 8.290 nan 0.000 0.447 43 Q N 0.829 120.637 119.800 0.014 0.000 2.756 43 Q HA 0.342 4.681 4.340 -0.001 0.000 0.295 43 Q C -1.623 174.391 176.000 0.023 0.000 0.903 43 Q CA -0.790 55.023 55.803 0.017 0.000 0.768 43 Q CB 1.287 30.035 28.738 0.016 0.000 1.472 43 Q HN 0.372 nan 8.270 nan 0.000 0.416 44 I N -2.579 118.009 120.570 0.031 0.000 3.445 44 I HA 0.545 4.714 4.170 -0.001 0.000 0.303 44 I C -0.007 176.143 176.117 0.056 0.000 1.129 44 I CA -0.968 60.359 61.300 0.045 0.000 0.989 44 I CB 2.288 40.322 38.000 0.056 0.000 1.314 44 I HN 0.758 nan 8.210 nan 0.000 0.488 45 Q N 0.260 120.111 119.800 0.084 0.000 2.361 45 Q HA 0.249 4.588 4.340 -0.001 0.000 0.182 45 Q C -0.110 176.009 176.000 0.197 0.000 0.650 45 Q CA -0.246 55.616 55.803 0.098 0.000 0.842 45 Q CB 0.575 29.350 28.738 0.063 0.000 1.211 45 Q HN 0.552 nan 8.270 nan 0.000 0.502 46 F N 1.800 121.749 119.950 -0.001 0.000 1.422 46 F HA -0.352 4.175 4.527 0.001 0.000 0.095 46 F C 0.027 175.826 175.800 -0.001 0.000 0.130 46 F CA 0.916 58.915 58.000 -0.001 0.000 0.341 46 F CB 0.086 39.085 39.000 -0.002 0.000 1.150 46 F HN 0.102 nan 8.300 nan 0.000 0.649 47 R N 1.990 123.009 120.500 0.865 0.000 3.955 47 R HA 0.254 4.594 4.340 -0.001 0.000 0.170 47 R C 0.258 176.682 176.300 0.205 0.000 1.821 47 R CA 0.836 57.160 56.100 0.374 0.000 1.329 47 R CB -1.357 29.137 30.300 0.324 0.000 1.345 47 R HN 0.663 nan 8.270 nan 0.000 0.763 48 G N 0.013 108.901 108.800 0.146 0.000 3.140 48 G HA2 0.447 4.407 3.960 -0.001 0.000 0.271 48 G HA3 0.447 4.407 3.960 -0.001 0.000 0.271 48 G C -1.084 173.848 174.900 0.053 0.000 1.370 48 G CA -0.966 44.182 45.100 0.079 0.000 1.014 48 G HN 0.509 nan 8.290 nan 0.000 0.541 49 R N -0.620 119.901 120.500 0.036 0.000 1.639 49 R HA -0.162 4.177 4.340 -0.001 0.000 0.381 49 R C -0.004 176.318 176.300 0.036 0.000 1.282 49 R CA 0.684 56.800 56.100 0.028 0.000 1.204 49 R CB -2.423 27.889 30.300 0.019 0.000 3.444 49 R HN 0.933 nan 8.270 nan 0.000 0.482 50 T N 0.488 115.059 114.554 0.029 0.000 2.913 50 T HA 0.633 4.982 4.350 -0.001 0.000 0.287 50 T C 0.371 175.084 174.700 0.022 0.000 1.008 50 T CA -0.862 61.257 62.100 0.031 0.000 1.067 50 T CB 1.964 70.847 68.868 0.025 0.000 0.996 50 T HN 0.563 nan 8.240 nan 0.000 0.513 51 M N 1.501 121.115 119.600 0.024 0.000 2.619 51 M HA 0.409 4.888 4.480 -0.001 0.000 0.297 51 M C -0.361 175.947 176.300 0.012 0.000 1.229 51 M CA -0.734 54.573 55.300 0.012 0.000 0.860 51 M CB 2.185 34.788 32.600 0.005 0.000 1.741 51 M HN 0.907 nan 8.290 nan 0.000 0.462 52 E N 1.225 121.429 120.200 0.006 0.000 2.408 52 E HA 0.306 4.655 4.350 -0.001 0.000 0.259 52 E C -1.069 175.536 176.600 0.009 0.000 1.110 52 E CA -0.878 55.526 56.400 0.007 0.000 0.929 52 E CB 0.417 30.118 29.700 0.003 0.000 0.971 52 E HN 0.441 nan 8.360 nan 0.000 0.438 53 V N 2.737 122.658 119.914 0.011 0.000 2.485 53 V HA -0.012 4.107 4.120 -0.001 0.000 0.287 53 V C 0.254 176.353 176.094 0.007 0.000 1.022 53 V CA 0.090 62.397 62.300 0.012 0.000 1.067 53 V CB 0.513 32.344 31.823 0.013 0.000 0.967 53 V HN 0.703 nan 8.190 nan 0.000 0.479 54 T N 7.155 121.713 114.554 0.006 0.000 2.901 54 T HA 0.331 4.680 4.350 -0.001 0.000 0.301 54 T C 0.120 174.822 174.700 0.003 0.000 1.012 54 T CA -0.300 61.800 62.100 0.001 0.000 1.135 54 T CB 0.283 69.149 68.868 -0.002 0.000 0.936 54 T HN 0.375 nan 8.240 nan 0.000 0.539 55 L N 4.178 125.402 121.223 0.001 0.000 2.369 55 L HA 0.365 4.705 4.340 -0.001 0.000 0.279 55 L C 0.025 176.895 176.870 -0.000 0.000 1.108 55 L CA -0.266 54.576 54.840 0.002 0.000 0.852 55 L CB 0.031 42.091 42.059 0.002 0.000 1.169 55 L HN 0.395 nan 8.230 nan 0.000 0.452 56 L N 5.138 126.361 121.223 0.001 0.000 2.322 56 L HA 0.574 4.914 4.340 -0.001 0.000 0.269 56 L C -2.202 174.666 176.870 -0.003 0.000 1.012 56 L CA -2.199 52.640 54.840 -0.002 0.000 0.815 56 L CB 2.013 44.072 42.059 -0.000 0.000 1.295 56 L HN 0.324 nan 8.230 nan 0.000 0.438 57 P HA 0.169 nan 4.420 nan 0.000 0.268 57 P C -1.139 176.156 177.300 -0.008 0.000 1.205 57 P CA -0.084 63.011 63.100 -0.009 0.000 0.771 57 P CB 0.634 32.328 31.700 -0.010 0.000 0.858 58 K N 0.998 121.389 120.400 -0.014 0.000 2.469 58 K HA 0.601 4.920 4.320 -0.001 0.000 0.268 58 K C -1.171 175.404 176.600 -0.041 0.000 1.027 58 K CA -0.957 55.321 56.287 -0.015 0.000 0.893 58 K CB 1.680 34.176 32.500 -0.007 0.000 1.460 58 K HN 0.048 nan 8.250 nan 0.000 0.449 59 V N 1.395 121.277 119.914 -0.053 0.000 2.495 59 V HA 0.340 4.459 4.120 -0.001 0.000 0.298 59 V C -0.214 175.816 176.094 -0.107 0.000 1.031 59 V CA -0.873 61.344 62.300 -0.138 0.000 0.871 59 V CB 1.707 33.381 31.823 -0.249 0.000 0.988 59 V HN 0.587 nan 8.190 nan 0.000 0.432 60 K N 4.516 124.847 120.400 -0.116 0.000 2.234 60 K HA 0.595 4.914 4.320 -0.001 0.000 0.277 60 K C -1.165 175.385 176.600 -0.083 0.000 1.038 60 K CA -0.610 55.640 56.287 -0.061 0.000 0.888 60 K CB 1.260 33.748 32.500 -0.021 0.000 1.091 60 K HN 0.535 nan 8.250 nan 0.000 0.467 61 L N 3.784 124.996 121.223 -0.019 0.000 2.296 61 L HA 0.390 4.729 4.340 -0.001 0.000 0.286 61 L C -1.216 175.677 176.870 0.039 0.000 1.023 61 L CA 0.183 55.044 54.840 0.034 0.000 0.812 61 L CB 1.455 43.604 42.059 0.150 0.000 1.223 61 L HN 0.683 nan 8.230 nan 0.000 0.421 62 E N 5.987 126.213 120.200 0.042 0.000 2.191 62 E HA 0.496 4.846 4.350 -0.001 0.000 0.263 62 E C -1.226 175.406 176.600 0.053 0.000 0.881 62 E CA -0.375 56.052 56.400 0.045 0.000 0.757 62 E CB 2.594 32.319 29.700 0.041 0.000 1.147 62 E HN 0.636 nan 8.360 nan 0.000 0.414 63 I N 3.101 123.696 120.570 0.042 0.000 2.478 63 I HA 0.304 4.473 4.170 -0.001 0.000 0.287 63 I C -1.410 174.728 176.117 0.035 0.000 1.042 63 I CA -0.962 60.364 61.300 0.045 0.000 1.067 63 I CB 1.249 39.267 38.000 0.030 0.000 1.233 63 I HN 0.255 nan 8.210 nan 0.000 0.431 64 V N 7.916 127.861 119.914 0.052 0.000 2.407 64 V HA 0.541 4.660 4.120 -0.001 0.000 0.278 64 V C -0.077 176.056 176.094 0.065 0.000 1.037 64 V CA -0.330 61.999 62.300 0.048 0.000 0.900 64 V CB 1.420 33.272 31.823 0.048 0.000 0.983 64 V HN 0.564 nan 8.190 nan 0.000 0.459 65 V N 2.194 122.141 119.914 0.055 0.000 3.130 65 V HA 0.651 4.771 4.120 -0.001 0.000 0.310 65 V C -0.339 175.797 176.094 0.069 0.000 1.158 65 V CA -1.393 60.959 62.300 0.086 0.000 1.029 65 V CB 1.911 33.774 31.823 0.067 0.000 1.057 65 V HN 0.701 nan 8.190 nan 0.000 0.436 66 K N 1.007 121.459 120.400 0.087 0.000 2.336 66 K HA 0.126 4.445 4.320 -0.001 0.000 0.262 66 K C 0.494 177.123 176.600 0.048 0.000 0.992 66 K CA 0.176 56.499 56.287 0.061 0.000 0.927 66 K CB 0.364 32.903 32.500 0.065 0.000 0.956 66 K HN 0.796 nan 8.250 nan 0.000 0.495 67 D N 1.652 122.072 120.400 0.034 0.000 2.149 67 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 67 D C 1.174 177.490 176.300 0.026 0.000 0.990 67 D CA 1.476 55.491 54.000 0.025 0.000 0.839 67 D CB -0.188 40.624 40.800 0.020 0.000 0.948 67 D HN 0.616 nan 8.370 nan 0.000 0.460 68 D N 0.002 120.422 120.400 0.033 0.000 2.378 68 D HA 0.011 4.650 4.640 -0.001 0.000 0.227 68 D C 1.326 177.655 176.300 0.049 0.000 1.012 68 D CA 0.559 54.580 54.000 0.034 0.000 0.905 68 D CB -0.229 40.590 40.800 0.031 0.000 0.895 68 D HN 0.159 nan 8.370 nan 0.000 0.532 69 A N -0.006 122.854 122.820 0.066 0.000 2.303 69 A HA 0.277 4.596 4.320 -0.001 0.000 0.217 69 A C 2.080 179.658 177.584 -0.009 0.000 1.205 69 A CA -0.047 52.047 52.037 0.096 0.000 0.875 69 A CB -0.043 19.096 19.000 0.233 0.000 0.910 69 A HN 0.129 nan 8.150 nan 0.000 0.501 70 V N 0.478 120.382 119.914 -0.017 0.000 2.287 70 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 70 V C 2.532 178.587 176.094 -0.065 0.000 1.053 70 V CA 2.245 64.514 62.300 -0.052 0.000 1.027 70 V CB -0.507 31.303 31.823 -0.023 0.000 0.646 70 V HN 0.514 nan 8.190 nan 0.000 0.447 71 E N -0.193 119.986 120.200 -0.036 0.000 2.077 71 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 71 E C 2.194 178.763 176.600 -0.051 0.000 0.989 71 E CA 1.373 57.752 56.400 -0.036 0.000 0.800 71 E CB -0.231 29.459 29.700 -0.017 0.000 0.746 71 E HN 0.760 nan 8.360 nan 0.000 0.452 72 E N 0.715 120.889 120.200 -0.043 0.000 2.058 72 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 72 E C 2.131 178.651 176.600 -0.133 0.000 0.997 72 E CA 1.248 57.622 56.400 -0.044 0.000 0.801 72 E CB 0.181 29.901 29.700 0.034 0.000 0.746 72 E HN -0.002 nan 8.360 nan 0.000 0.450 73 V N 1.214 120.973 119.914 -0.260 0.000 2.358 73 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 73 V C 2.371 178.339 176.094 -0.210 0.000 1.047 73 V CA 1.559 63.624 62.300 -0.391 0.000 1.035 73 V CB -0.377 31.121 31.823 -0.541 0.000 0.658 73 V HN 0.344 nan 8.190 nan 0.000 0.452 74 I N 0.793 121.278 120.570 -0.142 0.000 2.208 74 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 74 I C 2.568 178.638 176.117 -0.077 0.000 1.097 74 I CA 1.861 63.105 61.300 -0.094 0.000 1.363 74 I CB -0.904 37.056 38.000 -0.066 0.000 1.051 74 I HN 0.421 nan 8.210 nan 0.000 0.413 75 G N 0.798 109.555 108.800 -0.072 0.000 2.422 75 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 75 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 75 G C 1.709 176.577 174.900 -0.054 0.000 1.146 75 G CA 0.386 45.452 45.100 -0.056 0.000 0.769 75 G HN 0.269 nan 8.290 nan 0.000 0.547 76 L N -0.041 121.140 121.223 -0.069 0.000 2.083 76 L HA 0.001 4.340 4.340 -0.001 0.000 0.209 76 L C 2.808 179.647 176.870 -0.052 0.000 1.083 76 L CA 0.719 55.525 54.840 -0.057 0.000 0.752 76 L CB -0.293 41.721 42.059 -0.074 0.000 0.899 76 L HN 0.214 nan 8.230 nan 0.000 0.433 77 I N -1.274 119.257 120.570 -0.065 0.000 2.286 77 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 77 I C 2.437 178.546 176.117 -0.014 0.000 1.104 77 I CA 0.681 61.957 61.300 -0.041 0.000 1.397 77 I CB -0.202 37.766 38.000 -0.053 0.000 1.072 77 I HN -0.027 nan 8.210 nan 0.000 0.417 78 V N 1.363 121.266 119.914 -0.018 0.000 2.287 78 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 78 V C 2.176 178.293 176.094 0.039 0.000 1.053 78 V CA 1.970 64.279 62.300 0.014 0.000 1.027 78 V CB -0.814 31.004 31.823 -0.009 0.000 0.646 78 V HN 0.446 nan 8.190 nan 0.000 0.447 79 N N 0.088 118.785 118.700 -0.004 0.000 2.188 79 N HA -0.099 4.641 4.740 -0.001 0.000 0.184 79 N C 1.990 177.526 175.510 0.043 0.000 1.018 79 N CA 1.720 54.765 53.050 -0.008 0.000 0.858 79 N CB -0.241 38.224 38.487 -0.036 0.000 0.989 79 N HN 0.412 nan 8.380 nan 0.000 0.426 80 S N -0.304 115.413 115.700 0.028 0.000 2.501 80 S HA 0.208 4.677 4.470 -0.001 0.000 0.220 80 S C 1.703 176.330 174.600 0.045 0.000 0.997 80 S CA 0.408 58.623 58.200 0.025 0.000 0.919 80 S CB 0.334 63.524 63.200 -0.018 0.000 0.778 80 S HN 0.435 nan 8.310 nan 0.000 0.523 81 A N 0.639 123.497 122.820 0.064 0.000 2.195 81 A HA 0.372 4.692 4.320 -0.001 0.000 0.210 81 A C 0.481 178.115 177.584 0.083 0.000 1.165 81 A CA -0.387 51.685 52.037 0.059 0.000 0.806 81 A CB -0.332 18.693 19.000 0.042 0.000 0.847 81 A HN 0.429 nan 8.150 nan 0.000 0.482 82 F N 1.839 121.777 119.950 -0.019 0.000 2.572 82 F HA 0.267 4.793 4.527 -0.002 0.000 0.370 82 F C 1.498 177.292 175.800 -0.010 0.000 1.103 82 F CA 1.336 59.327 58.000 -0.016 0.000 1.286 82 F CB 1.083 40.073 39.000 -0.017 0.000 1.105 82 F HN 0.085 nan 8.300 nan 0.000 0.583 83 T N 0.790 114.802 114.554 -0.903 0.000 2.980 83 T HA 0.350 4.699 4.350 -0.001 0.000 0.252 83 T C 1.241 175.257 174.700 -1.140 0.000 0.962 83 T CA 0.450 62.096 62.100 -0.756 0.000 0.932 83 T CB 0.106 68.779 68.868 -0.325 0.000 1.188 83 T HN 1.458 nan 8.240 nan 0.000 0.500 84 G N 0.863 108.795 108.800 -1.446 0.000 2.176 84 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.232 84 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.232 84 G C 0.071 174.805 174.900 -0.276 0.000 0.986 84 G CA 0.066 44.743 45.100 -0.706 0.000 0.643 84 G HN 0.799 nan 8.290 nan 0.000 0.522 85 S N 1.485 117.028 115.700 -0.261 0.000 2.549 85 S HA 0.669 5.138 4.470 -0.001 0.000 0.297 85 S C -2.381 172.156 174.600 -0.105 0.000 1.115 85 S CA -1.048 57.071 58.200 -0.134 0.000 1.059 85 S CB 2.167 65.300 63.200 -0.111 0.000 1.046 85 S HN 0.147 nan 8.310 nan 0.000 0.506 86 P HA 0.209 nan 4.420 nan 0.000 0.264 86 P C 0.804 178.079 177.300 -0.041 0.000 1.183 86 P CA 1.008 64.085 63.100 -0.039 0.000 0.763 86 P CB 0.226 31.914 31.700 -0.020 0.000 0.807 87 G N 2.527 111.307 108.800 -0.034 0.000 2.184 87 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.206 87 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.206 87 G C 0.850 175.725 174.900 -0.042 0.000 0.995 87 G CA -0.009 45.073 45.100 -0.030 0.000 0.651 87 G HN 0.438 nan 8.290 nan 0.000 0.511 88 D N 0.797 121.160 120.400 -0.062 0.000 2.264 88 D HA 0.378 5.017 4.640 -0.001 0.000 0.208 88 D C 1.741 178.016 176.300 -0.042 0.000 0.966 88 D CA 2.542 56.501 54.000 -0.068 0.000 0.864 88 D CB 0.017 40.759 40.800 -0.096 0.000 0.933 88 D HN 1.671 nan 8.370 nan 0.000 0.499 89 G N -0.635 108.140 108.800 -0.041 0.000 2.434 89 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.671 89 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.671 89 G C -0.960 173.879 174.900 -0.102 0.000 1.280 89 G CA -0.801 44.262 45.100 -0.062 0.000 0.975 89 G HN 0.086 nan 8.290 nan 0.000 0.510 90 K N -0.983 119.292 120.400 -0.210 0.000 2.482 90 K HA 0.710 5.030 4.320 -0.001 0.000 0.257 90 K C -0.865 175.400 176.600 -0.558 0.000 0.969 90 K CA -0.906 55.179 56.287 -0.337 0.000 0.842 90 K CB 2.501 34.768 32.500 -0.389 0.000 1.359 90 K HN 0.481 nan 8.250 nan 0.000 0.441 91 I N 2.038 122.295 120.570 -0.520 0.000 2.465 91 I HA 0.397 4.567 4.170 -0.001 0.000 0.291 91 I C -0.972 174.884 176.117 -0.435 0.000 1.014 91 I CA -0.720 60.313 61.300 -0.446 0.000 1.093 91 I CB 1.100 38.985 38.000 -0.192 0.000 1.267 91 I HN 0.372 nan 8.210 nan 0.000 0.431 92 F N 5.879 125.829 119.950 0.000 0.000 2.458 92 F HA 0.531 5.057 4.527 -0.001 0.000 0.336 92 F C -0.031 175.766 175.800 -0.005 0.000 1.114 92 F CA -1.109 56.890 58.000 -0.001 0.000 0.987 92 F CB 1.716 40.716 39.000 -0.000 0.000 1.130 92 F HN 0.109 nan 8.300 nan 0.000 0.458 93 I N 5.093 125.771 120.570 0.180 0.000 2.330 93 I HA 0.389 4.558 4.170 -0.001 0.000 0.289 93 I C -0.286 175.881 176.117 0.083 0.000 1.001 93 I CA -0.697 60.659 61.300 0.093 0.000 1.193 93 I CB 1.122 39.154 38.000 0.053 0.000 1.345 93 I HN 0.524 nan 8.210 nan 0.000 0.461 94 I N 8.314 128.924 120.570 0.067 0.000 2.406 94 I HA 0.345 4.515 4.170 -0.001 0.000 0.290 94 I C -2.172 173.964 176.117 0.031 0.000 0.999 94 I CA -1.922 59.405 61.300 0.045 0.000 1.124 94 I CB 2.537 40.565 38.000 0.046 0.000 1.289 94 I HN 0.297 nan 8.210 nan 0.000 0.441 95 P HA 0.104 nan 4.420 nan 0.000 0.271 95 P C -0.797 176.513 177.300 0.017 0.000 1.216 95 P CA -0.070 63.040 63.100 0.018 0.000 0.776 95 P CB 1.309 33.017 31.700 0.013 0.000 0.881 96 V N 3.766 123.691 119.914 0.018 0.000 2.495 96 V HA 0.153 4.272 4.120 -0.001 0.000 0.298 96 V C 1.342 177.445 176.094 0.016 0.000 1.031 96 V CA -0.179 62.132 62.300 0.018 0.000 0.871 96 V CB 1.483 33.319 31.823 0.023 0.000 0.988 96 V HN 0.543 nan 8.190 nan 0.000 0.432 97 E N 1.924 122.133 120.200 0.013 0.000 2.250 97 E HA 0.080 4.429 4.350 -0.001 0.000 0.192 97 E C -0.114 176.493 176.600 0.013 0.000 0.986 97 E CA 0.540 56.947 56.400 0.012 0.000 0.849 97 E CB 0.458 30.163 29.700 0.009 0.000 0.797 97 E HN 0.681 nan 8.360 nan 0.000 0.482 98 D N -1.127 119.281 120.400 0.014 0.000 2.653 98 D HA 0.249 4.888 4.640 -0.001 0.000 0.258 98 D C -1.677 174.634 176.300 0.017 0.000 1.252 98 D CA -0.462 53.547 54.000 0.015 0.000 0.777 98 D CB 2.407 43.215 40.800 0.013 0.000 1.339 98 D HN -0.249 nan 8.370 nan 0.000 0.422 99 V N 0.928 120.853 119.914 0.019 0.000 2.789 99 V HA 0.669 4.788 4.120 -0.001 0.000 0.311 99 V C -0.378 175.727 176.094 0.020 0.000 1.073 99 V CA -0.738 61.575 62.300 0.021 0.000 0.921 99 V CB 2.040 33.879 31.823 0.027 0.000 1.009 99 V HN 0.407 nan 8.190 nan 0.000 0.426 100 V N 3.627 123.553 119.914 0.019 0.000 2.656 100 V HA 0.538 4.657 4.120 -0.001 0.000 0.307 100 V C -0.064 176.042 176.094 0.019 0.000 1.051 100 V CA -0.863 61.448 62.300 0.017 0.000 0.893 100 V CB 1.982 33.813 31.823 0.015 0.000 0.999 100 V HN 0.882 nan 8.190 nan 0.000 0.426 101 R N 3.383 123.895 120.500 0.019 0.000 2.216 101 R HA 0.444 4.783 4.340 -0.001 0.000 0.332 101 R C 0.686 176.996 176.300 0.017 0.000 1.056 101 R CA -0.326 55.787 56.100 0.020 0.000 0.901 101 R CB 0.633 30.946 30.300 0.021 0.000 1.039 101 R HN 0.775 nan 8.270 nan 0.000 0.456 102 I N 3.670 124.250 120.570 0.017 0.000 2.286 102 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 102 I C 2.473 178.597 176.117 0.012 0.000 1.115 102 I CA 1.188 62.496 61.300 0.014 0.000 1.392 102 I CB -0.223 37.785 38.000 0.013 0.000 1.065 102 I HN 0.701 nan 8.210 nan 0.000 0.418 103 R N 0.687 121.195 120.500 0.013 0.000 2.096 103 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 103 R C 1.971 178.278 176.300 0.010 0.000 1.127 103 R CA 2.112 58.219 56.100 0.011 0.000 0.968 103 R CB -0.039 30.269 30.300 0.012 0.000 0.861 103 R HN 0.497 nan 8.270 nan 0.000 0.440 104 T N -5.814 108.747 114.554 0.011 0.000 2.975 104 T HA 0.285 4.634 4.350 -0.001 0.000 0.261 104 T C 1.193 175.899 174.700 0.010 0.000 0.984 104 T CA 0.353 62.459 62.100 0.010 0.000 0.911 104 T CB 1.146 70.020 68.868 0.011 0.000 1.127 104 T HN 0.337 nan 8.240 nan 0.000 0.514 105 G N 1.605 110.411 108.800 0.011 0.000 2.179 105 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 105 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 105 G C -0.164 174.742 174.900 0.011 0.000 0.977 105 G CA 0.137 45.243 45.100 0.010 0.000 0.641 105 G HN 0.672 nan 8.290 nan 0.000 0.533 106 E N 0.832 121.039 120.200 0.012 0.000 2.414 106 E HA 0.414 4.763 4.350 -0.001 0.000 0.263 106 E C 1.002 177.611 176.600 0.014 0.000 1.000 106 E CA 0.198 56.605 56.400 0.012 0.000 0.914 106 E CB 0.479 30.187 29.700 0.013 0.000 0.948 106 E HN 0.468 nan 8.360 nan 0.000 0.444 107 R N 1.082 121.590 120.500 0.013 0.000 2.893 107 R HA 0.660 4.999 4.340 -0.001 0.000 0.245 107 R C 0.280 176.589 176.300 0.015 0.000 1.192 107 R CA -0.357 55.752 56.100 0.014 0.000 1.077 107 R CB 1.427 31.735 30.300 0.012 0.000 1.253 107 R HN 0.748 nan 8.270 nan 0.000 0.505 108 G N 0.818 109.628 108.800 0.016 0.000 2.741 108 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.222 108 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.222 108 G C -0.100 174.812 174.900 0.020 0.000 1.364 108 G CA 0.047 45.157 45.100 0.017 0.000 0.866 108 G HN 0.632 nan 8.290 nan 0.000 0.555 109 D N 0.184 120.595 120.400 0.020 0.000 2.221 109 D HA -0.051 4.588 4.640 -0.001 0.000 0.204 109 D C 2.012 178.325 176.300 0.021 0.000 0.982 109 D CA 1.448 55.461 54.000 0.023 0.000 0.857 109 D CB -0.203 40.609 40.800 0.021 0.000 0.934 109 D HN 0.457 nan 8.370 nan 0.000 0.475 110 D N 0.073 120.483 120.400 0.017 0.000 2.172 110 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 110 D C 1.995 178.306 176.300 0.019 0.000 0.999 110 D CA 1.441 55.451 54.000 0.015 0.000 0.856 110 D CB -0.359 40.449 40.800 0.012 0.000 0.934 110 D HN 0.292 nan 8.370 nan 0.000 0.453 111 S N -0.465 115.248 115.700 0.022 0.000 2.555 111 S HA -0.024 4.446 4.470 -0.001 0.000 0.230 111 S C 1.212 175.831 174.600 0.032 0.000 0.978 111 S CA 0.027 58.242 58.200 0.025 0.000 0.934 111 S CB -0.185 63.030 63.200 0.024 0.000 0.766 111 S HN 0.131 nan 8.310 nan 0.000 0.533 112 L N 0.000 121.243 121.223 0.034 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 112 L CA 0.000 54.867 54.840 0.045 0.000 0.813 112 L CB 0.000 42.091 42.059 0.053 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502