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 3ia0_1_h DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.243 121.446 120.200 0.005 0.000 2.272 4 E HA 0.360 4.711 4.350 0.002 0.000 0.269 4 E C -1.386 175.219 176.600 0.007 0.000 0.877 4 E CA -0.660 55.743 56.400 0.006 0.000 0.755 4 E CB 2.230 31.934 29.700 0.006 0.000 1.192 4 E HN 0.215 nan 8.360 nan 0.000 0.422 5 R N 2.774 123.279 120.500 0.008 0.000 2.295 5 R HA 0.482 4.823 4.340 0.002 0.000 0.324 5 R C -0.420 175.886 176.300 0.011 0.000 0.968 5 R CA -0.686 55.420 56.100 0.010 0.000 0.837 5 R CB 0.985 31.290 30.300 0.009 0.000 1.133 5 R HN 0.322 nan 8.270 nan 0.000 0.450 6 I N 4.675 125.254 120.570 0.014 0.000 2.509 6 I HA 0.387 4.558 4.170 0.002 0.000 0.293 6 I C 0.356 176.486 176.117 0.020 0.000 1.020 6 I CA -0.982 60.327 61.300 0.015 0.000 1.088 6 I CB 1.860 39.870 38.000 0.016 0.000 1.267 6 I HN 0.537 nan 8.210 nan 0.000 0.430 7 I N 5.122 125.702 120.570 0.017 0.000 2.428 7 I HA 0.239 4.410 4.170 0.002 0.000 0.289 7 I C -0.011 176.121 176.117 0.024 0.000 1.019 7 I CA -0.376 60.937 61.300 0.020 0.000 1.351 7 I CB 0.729 38.734 38.000 0.009 0.000 1.412 7 I HN 0.463 nan 8.210 nan 0.000 0.513 8 Q N 6.137 125.963 119.800 0.043 0.000 2.337 8 Q HA 0.306 4.647 4.340 0.002 0.000 0.264 8 Q C -1.220 174.812 176.000 0.054 0.000 1.007 8 Q CA -0.555 55.282 55.803 0.057 0.000 0.727 8 Q CB 1.984 30.775 28.738 0.089 0.000 1.256 8 Q HN 0.520 nan 8.270 nan 0.000 0.467 9 E N 3.284 123.470 120.200 -0.023 0.000 2.166 9 E HA 0.122 4.473 4.350 0.002 0.000 0.279 9 E C -0.645 175.903 176.600 -0.087 0.000 1.095 9 E CA -0.185 56.128 56.400 -0.145 0.000 0.888 9 E CB 0.213 29.830 29.700 -0.139 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.549 121.498 119.950 -0.001 0.000 2.384 10 F HA 0.544 5.070 4.527 -0.001 0.000 0.338 10 F C -0.036 175.762 175.800 -0.004 0.000 1.103 10 F CA -1.184 56.815 58.000 -0.002 0.000 1.157 10 F CB 0.556 39.556 39.000 0.001 0.000 1.167 10 F HN 0.065 nan 8.300 nan 0.000 0.529 11 V N -0.143 119.889 119.914 0.196 0.000 3.087 11 V HA 0.702 4.823 4.120 0.002 0.000 0.306 11 V C -2.762 173.394 176.094 0.103 0.000 1.187 11 V CA -2.089 60.283 62.300 0.119 0.000 0.999 11 V CB 1.084 32.924 31.823 0.028 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.531 nan 4.420 nan 0.000 0.275 12 P C 0.331 177.625 177.300 -0.009 0.000 1.227 12 P CA 0.421 63.543 63.100 0.037 0.000 0.781 12 P CB 0.769 32.488 31.700 0.032 0.000 0.906 13 G N 1.510 110.292 108.800 -0.029 0.000 2.580 13 G HA2 0.378 4.339 3.960 0.002 0.000 0.278 13 G HA3 0.378 4.339 3.960 0.002 0.000 0.278 13 G C -0.820 173.981 174.900 -0.166 0.000 1.212 13 G CA -0.713 44.339 45.100 -0.080 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.624 120.846 120.400 -0.296 0.000 2.449 14 K HA 0.323 4.645 4.320 0.002 0.000 0.257 14 K C -0.659 175.592 176.600 -0.583 0.000 0.989 14 K CA -0.217 55.653 56.287 -0.696 0.000 0.916 14 K CB 1.511 33.416 32.500 -0.990 0.000 1.136 14 K HN 0.605 nan 8.250 nan 0.000 0.439 15 Q N 1.949 121.585 119.800 -0.272 0.000 2.352 15 Q HA 0.227 4.568 4.340 0.002 0.000 0.270 15 Q C -1.635 174.486 176.000 0.202 0.000 1.006 15 Q CA -0.701 55.116 55.803 0.024 0.000 0.880 15 Q CB 2.019 30.752 28.738 -0.009 0.000 1.392 15 Q HN 0.297 nan 8.270 nan 0.000 0.401 16 V N 3.991 124.039 119.914 0.223 0.000 2.353 16 V HA 0.196 4.317 4.120 0.002 0.000 0.264 16 V C 0.656 176.803 176.094 0.088 0.000 1.049 16 V CA 0.016 62.403 62.300 0.144 0.000 0.896 16 V CB 0.817 32.705 31.823 0.108 0.000 1.025 16 V HN 0.998 nan 8.190 nan 0.000 0.475 17 T N 5.375 119.972 114.554 0.071 0.000 2.937 17 T HA 0.210 4.561 4.350 0.002 0.000 0.260 17 T C 0.223 174.952 174.700 0.048 0.000 1.051 17 T CA 0.900 63.031 62.100 0.052 0.000 1.141 17 T CB -0.057 68.837 68.868 0.043 0.000 0.879 17 T HN 0.552 nan 8.240 nan 0.000 0.459 18 L N -1.877 119.377 121.223 0.052 0.000 2.518 18 L HA 0.918 5.259 4.340 0.002 0.000 0.257 18 L C -1.539 175.369 176.870 0.063 0.000 0.980 18 L CA -1.817 53.058 54.840 0.058 0.000 0.837 18 L CB 1.664 43.755 42.059 0.053 0.000 1.410 18 L HN -0.152 nan 8.230 nan 0.000 0.410 19 A N 0.636 123.501 122.820 0.074 0.000 2.651 19 A HA 0.686 5.007 4.320 0.002 0.000 0.290 19 A C -1.546 176.089 177.584 0.086 0.000 1.185 19 A CA -0.203 51.870 52.037 0.060 0.000 0.746 19 A CB -0.016 18.998 19.000 0.024 0.000 1.213 19 A HN 0.965 nan 8.150 nan 0.000 0.429 20 H N 2.042 121.109 119.070 -0.006 0.000 2.495 20 H HA 0.650 5.207 4.556 0.001 0.000 0.348 20 H C -0.878 174.444 175.328 -0.011 0.000 1.113 20 H CA -0.627 55.419 56.048 -0.004 0.000 1.195 20 H CB 1.382 31.146 29.762 0.004 0.000 1.521 20 H HN 0.582 nan 8.280 nan 0.000 0.509 21 L N 6.858 127.862 121.223 -0.366 0.000 2.309 21 L HA 0.474 4.815 4.340 0.002 0.000 0.282 21 L C -1.226 175.533 176.870 -0.184 0.000 1.036 21 L CA -0.586 54.132 54.840 -0.202 0.000 0.806 21 L CB 0.696 42.647 42.059 -0.180 0.000 1.220 21 L HN 0.790 nan 8.230 nan 0.000 0.429 22 I N 5.452 126.006 120.570 -0.026 0.000 2.495 22 I HA 0.308 4.479 4.170 0.002 0.000 0.277 22 I C 0.213 176.294 176.117 -0.059 0.000 1.045 22 I CA -0.439 60.870 61.300 0.016 0.000 1.135 22 I CB 1.676 39.741 38.000 0.108 0.000 1.241 22 I HN 0.727 nan 8.210 nan 0.000 0.469 23 A N 4.087 126.823 122.820 -0.139 0.000 2.363 23 A HA 0.477 4.798 4.320 0.002 0.000 0.270 23 A C 0.114 177.484 177.584 -0.356 0.000 1.121 23 A CA 0.036 51.841 52.037 -0.385 0.000 0.800 23 A CB -0.300 18.372 19.000 -0.545 0.000 1.052 23 A HN 0.939 nan 8.150 nan 0.000 0.493 24 H N -0.085 118.998 119.070 0.021 0.000 2.847 24 H HA -0.116 4.441 4.556 0.002 0.000 0.336 24 H C -2.251 173.091 175.328 0.023 0.000 1.221 24 H CA 0.275 56.334 56.048 0.018 0.000 1.162 24 H CB -1.543 28.228 29.762 0.014 0.000 1.566 24 H HN 0.605 nan 8.280 nan 0.000 0.430 25 P HA 0.069 nan 4.420 nan 0.000 0.220 25 P C 1.061 178.397 177.300 0.060 0.000 1.152 25 P CA 1.644 64.781 63.100 0.062 0.000 0.812 25 P CB 0.590 32.315 31.700 0.040 0.000 0.792 26 G N 0.121 108.956 108.800 0.059 0.000 2.692 26 G HA2 -0.205 3.757 3.960 0.002 0.000 0.686 26 G HA3 -0.205 3.757 3.960 0.002 0.000 0.686 26 G C 0.486 175.401 174.900 0.026 0.000 1.243 26 G CA -0.061 45.065 45.100 0.043 0.000 0.782 26 G HN 0.210 nan 8.290 nan 0.000 0.625 27 E N -0.116 120.094 120.200 0.017 0.000 2.110 27 E HA -0.161 4.190 4.350 0.002 0.000 0.193 27 E C 2.021 178.625 176.600 0.007 0.000 0.988 27 E CA 1.638 58.042 56.400 0.007 0.000 0.804 27 E CB -0.008 29.694 29.700 0.003 0.000 0.745 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.209 120.415 120.200 0.011 0.000 2.031 28 E HA -0.225 4.126 4.350 0.002 0.000 0.193 28 E C 2.244 178.852 176.600 0.014 0.000 0.994 28 E CA 1.162 57.568 56.400 0.010 0.000 0.800 28 E CB -0.180 29.526 29.700 0.010 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.947 122.182 121.223 0.020 0.000 2.046 29 L HA -0.102 4.239 4.340 0.002 0.000 0.208 29 L C 2.329 179.216 176.870 0.029 0.000 1.077 29 L CA 2.260 57.116 54.840 0.027 0.000 0.747 29 L CB -0.837 41.242 42.059 0.033 0.000 0.896 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 A N -0.787 122.046 122.820 0.021 0.000 1.908 30 A HA -0.292 4.029 4.320 0.002 0.000 0.218 30 A C 2.465 180.055 177.584 0.011 0.000 1.181 30 A CA 2.135 54.179 52.037 0.012 0.000 0.627 30 A CB -0.618 18.377 19.000 -0.009 0.000 0.818 30 A HN 0.497 nan 8.150 nan 0.000 0.445 31 K N -0.570 119.833 120.400 0.006 0.000 2.026 31 K HA -0.157 4.165 4.320 0.002 0.000 0.208 31 K C 2.034 178.640 176.600 0.009 0.000 1.048 31 K CA 1.387 57.676 56.287 0.002 0.000 0.929 31 K CB -0.083 32.417 32.500 -0.001 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.768 121.176 120.400 0.014 0.000 2.044 32 K HA -0.150 4.171 4.320 0.002 0.000 0.210 32 K C 2.071 178.687 176.600 0.027 0.000 1.049 32 K CA 1.433 57.729 56.287 0.014 0.000 0.927 32 K CB -0.389 32.121 32.500 0.017 0.000 0.713 32 K HN 0.293 nan 8.250 nan 0.000 0.443 33 I N -0.069 120.536 120.570 0.058 0.000 2.546 33 I HA -0.123 4.048 4.170 0.002 0.000 0.255 33 I C 0.908 177.116 176.117 0.152 0.000 1.163 33 I CA 0.902 62.276 61.300 0.124 0.000 1.457 33 I CB -0.228 37.864 38.000 0.153 0.000 1.092 33 I HN 0.390 nan 8.210 nan 0.000 0.434 34 G N 1.800 110.651 108.800 0.085 0.000 2.204 34 G HA2 -0.160 3.801 3.960 0.002 0.000 0.244 34 G HA3 -0.160 3.801 3.960 0.002 0.000 0.244 34 G C -0.006 174.953 174.900 0.098 0.000 1.062 34 G CA 0.156 45.302 45.100 0.077 0.000 0.798 34 G HN 0.362 nan 8.290 nan 0.000 0.496 35 V N -3.749 116.182 119.914 0.028 0.000 3.102 35 V HA 0.970 5.091 4.120 0.002 0.000 0.312 35 V C -2.194 173.786 176.094 -0.190 0.000 1.135 35 V CA -2.820 59.421 62.300 -0.098 0.000 1.022 35 V CB 1.756 33.530 31.823 -0.082 0.000 1.056 35 V HN 0.077 nan 8.190 nan 0.000 0.436 36 P HA 0.280 nan 4.420 nan 0.000 0.269 36 P C -0.891 176.296 177.300 -0.188 0.000 1.215 36 P CA 0.223 63.145 63.100 -0.296 0.000 0.780 36 P CB 0.335 31.764 31.700 -0.452 0.000 0.898 37 D N 0.988 121.323 120.400 -0.107 0.000 2.383 37 D HA 0.426 5.067 4.640 0.002 0.000 0.248 37 D C 0.383 176.657 176.300 -0.043 0.000 1.170 37 D CA 0.581 54.547 54.000 -0.056 0.000 0.977 37 D CB 0.266 41.048 40.800 -0.031 0.000 1.120 37 D HN 0.465 nan 8.370 nan 0.000 0.481 38 A N -0.331 122.484 122.820 -0.008 0.000 2.887 38 A HA -0.078 4.243 4.320 0.002 0.000 0.257 38 A C 0.207 177.799 177.584 0.013 0.000 1.372 38 A CA 1.105 53.151 52.037 0.014 0.000 0.879 38 A CB -2.466 16.539 19.000 0.009 0.000 1.082 38 A HN 1.089 nan 8.150 nan 0.000 0.703 39 V N -4.376 115.539 119.914 0.001 0.000 2.914 39 V HA 0.991 5.112 4.120 0.002 0.000 0.314 39 V C 0.503 176.600 176.094 0.006 0.000 1.084 39 V CA -0.628 61.687 62.300 0.025 0.000 0.963 39 V CB 1.414 33.284 31.823 0.078 0.000 1.025 39 V HN 1.949 nan 8.190 nan 0.000 0.432 40 A N 3.541 126.355 122.820 -0.009 0.000 2.327 40 A HA 0.799 5.120 4.320 0.002 0.000 0.255 40 A C -0.197 177.403 177.584 0.027 0.000 1.099 40 A CA -0.351 51.658 52.037 -0.045 0.000 0.801 40 A CB 0.179 19.131 19.000 -0.081 0.000 1.062 40 A HN 0.977 nan 8.150 nan 0.000 0.496 41 I N -0.315 120.261 120.570 0.010 0.000 2.619 41 I HA 0.482 4.653 4.170 0.002 0.000 0.292 41 I C 0.339 176.468 176.117 0.019 0.000 1.100 41 I CA -0.443 60.882 61.300 0.042 0.000 1.043 41 I CB 2.407 40.437 38.000 0.050 0.000 1.239 41 I HN 0.756 nan 8.210 nan 0.000 0.420 42 G N 6.798 115.602 108.800 0.007 0.000 2.416 42 G HA2 0.769 4.730 3.960 0.002 0.000 0.324 42 G HA3 0.769 4.730 3.960 0.002 0.000 0.324 42 G C -1.011 173.882 174.900 -0.012 0.000 1.194 42 G CA -0.362 44.734 45.100 -0.008 0.000 0.922 42 G HN 0.442 nan 8.290 nan 0.000 0.467 43 I N 2.007 122.594 120.570 0.028 0.000 2.466 43 I HA 0.422 4.593 4.170 0.002 0.000 0.289 43 I C -0.234 175.902 176.117 0.033 0.000 1.026 43 I CA -0.453 60.861 61.300 0.024 0.000 1.078 43 I CB 2.133 40.172 38.000 0.065 0.000 1.249 43 I HN 0.185 nan 8.210 nan 0.000 0.429 44 M N 5.008 124.613 119.600 0.008 0.000 2.393 44 M HA 0.407 4.888 4.480 0.002 0.000 0.299 44 M C -0.412 175.909 176.300 0.036 0.000 1.103 44 M CA -0.675 54.638 55.300 0.021 0.000 0.910 44 M CB 2.588 35.188 32.600 0.000 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.147 116.730 114.554 0.048 0.000 2.824 45 T HA 0.842 5.193 4.350 0.002 0.000 0.280 45 T C -0.873 173.868 174.700 0.068 0.000 0.995 45 T CA -0.636 61.500 62.100 0.059 0.000 1.009 45 T CB 0.791 69.692 68.868 0.056 0.000 0.955 45 T HN 0.625 nan 8.240 nan 0.000 0.452 46 L N 2.572 123.842 121.223 0.079 0.000 2.401 46 L HA 0.696 5.037 4.340 0.002 0.000 0.266 46 L C -0.272 176.665 176.870 0.112 0.000 0.991 46 L CA -0.932 53.974 54.840 0.112 0.000 0.818 46 L CB 2.864 44.983 42.059 0.100 0.000 1.321 46 L HN 0.728 nan 8.230 nan 0.000 0.413 47 T N 1.864 116.498 114.554 0.134 0.000 2.881 47 T HA 0.479 4.830 4.350 0.002 0.000 0.290 47 T C -2.717 172.022 174.700 0.066 0.000 1.000 47 T CA -1.190 60.956 62.100 0.077 0.000 0.978 47 T CB 2.303 71.188 68.868 0.029 0.000 0.997 47 T HN 0.284 nan 8.240 nan 0.000 0.443 48 P HA 0.218 nan 4.420 nan 0.000 0.275 48 P C 1.173 178.515 177.300 0.070 0.000 1.266 48 P CA -0.297 62.837 63.100 0.057 0.000 0.793 48 P CB 0.477 32.203 31.700 0.044 0.000 1.074 49 G N 0.344 109.173 108.800 0.049 0.000 2.450 49 G HA2 -0.256 3.705 3.960 0.002 0.000 0.220 49 G HA3 -0.256 3.705 3.960 0.002 0.000 0.220 49 G C 1.125 176.023 174.900 -0.003 0.000 1.130 49 G CA 0.677 45.797 45.100 0.034 0.000 0.760 49 G HN 0.458 nan 8.290 nan 0.000 0.557 50 E N 0.251 120.445 120.200 -0.009 0.000 2.409 50 E HA 0.009 4.360 4.350 0.002 0.000 0.198 50 E C 2.567 179.167 176.600 -0.001 0.000 1.024 50 E CA 0.840 57.222 56.400 -0.031 0.000 0.861 50 E CB -0.307 29.379 29.700 -0.024 0.000 0.788 50 E HN 0.328 nan 8.360 nan 0.000 0.521 51 T N 0.080 114.660 114.554 0.044 0.000 2.929 51 T HA -0.130 4.221 4.350 0.002 0.000 0.271 51 T C 1.890 176.584 174.700 -0.010 0.000 1.085 51 T CA 0.950 63.077 62.100 0.045 0.000 1.125 51 T CB -0.176 68.775 68.868 0.138 0.000 0.874 51 T HN 0.297 nan 8.240 nan 0.000 0.494 52 A N 1.557 124.375 122.820 -0.003 0.000 1.972 52 A HA -0.054 4.267 4.320 0.002 0.000 0.219 52 A C 2.252 179.817 177.584 -0.032 0.000 1.169 52 A CA 1.338 53.367 52.037 -0.014 0.000 0.635 52 A CB -0.631 18.374 19.000 0.008 0.000 0.810 52 A HN 0.509 nan 8.150 nan 0.000 0.446 53 M N -0.726 118.851 119.600 -0.038 0.000 2.156 53 M HA -0.003 4.479 4.480 0.002 0.000 0.264 53 M C 1.982 178.253 176.300 -0.049 0.000 1.067 53 M CA 1.325 56.599 55.300 -0.042 0.000 1.131 53 M CB -0.489 32.085 32.600 -0.044 0.000 1.368 53 M HN 0.349 nan 8.290 nan 0.000 0.416 54 I N 0.438 120.976 120.570 -0.053 0.000 2.202 54 I HA -0.220 3.951 4.170 0.002 0.000 0.242 54 I C 2.809 178.873 176.117 -0.088 0.000 1.091 54 I CA 1.234 62.492 61.300 -0.070 0.000 1.368 54 I CB -0.716 37.235 38.000 -0.082 0.000 1.058 54 I HN 0.252 nan 8.210 nan 0.000 0.410 55 A N 1.197 123.960 122.820 -0.095 0.000 1.902 55 A HA -0.124 4.197 4.320 0.002 0.000 0.217 55 A C 2.454 179.988 177.584 -0.083 0.000 1.181 55 A CA 1.889 53.867 52.037 -0.098 0.000 0.623 55 A CB -1.475 17.471 19.000 -0.090 0.000 0.818 55 A HN 0.469 nan 8.150 nan 0.000 0.443 56 G N -0.031 108.726 108.800 -0.072 0.000 2.476 56 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 56 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 56 G C 1.315 176.167 174.900 -0.079 0.000 1.164 56 G CA 1.580 46.636 45.100 -0.073 0.000 0.768 56 G HN 0.573 nan 8.290 nan 0.000 0.560 57 D N 0.353 120.710 120.400 -0.072 0.000 2.092 57 D HA -0.107 4.534 4.640 0.002 0.000 0.193 57 D C 2.639 178.894 176.300 -0.075 0.000 0.994 57 D CA 0.925 54.883 54.000 -0.070 0.000 0.828 57 D CB -0.370 40.394 40.800 -0.060 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.117 121.294 121.223 -0.077 0.000 1.990 58 L HA -0.203 4.138 4.340 0.002 0.000 0.213 58 L C 2.707 179.531 176.870 -0.077 0.000 1.072 58 L CA 1.468 56.262 54.840 -0.076 0.000 0.755 58 L CB -0.841 41.167 42.059 -0.085 0.000 0.889 58 L HN 0.106 nan 8.230 nan 0.000 0.432 59 A N 0.103 122.874 122.820 -0.083 0.000 1.902 59 A HA -0.176 4.145 4.320 0.002 0.000 0.217 59 A C 2.268 179.795 177.584 -0.095 0.000 1.181 59 A CA 1.468 53.454 52.037 -0.086 0.000 0.623 59 A CB -0.761 18.184 19.000 -0.092 0.000 0.818 59 A HN 0.373 nan 8.150 nan 0.000 0.443 60 L N -0.968 120.191 121.223 -0.108 0.000 2.079 60 L HA -0.206 4.136 4.340 0.002 0.000 0.210 60 L C 2.418 179.228 176.870 -0.101 0.000 1.081 60 L CA 1.733 56.497 54.840 -0.127 0.000 0.752 60 L CB -0.366 41.611 42.059 -0.137 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.589 119.762 120.400 -0.081 0.000 2.365 61 K HA 0.050 4.372 4.320 0.002 0.000 0.197 61 K C 2.010 178.576 176.600 -0.056 0.000 1.042 61 K CA 0.713 56.961 56.287 -0.065 0.000 0.987 61 K CB 0.120 32.586 32.500 -0.057 0.000 0.779 61 K HN 0.239 nan 8.250 nan 0.000 0.484 62 A N 1.112 123.896 122.820 -0.060 0.000 1.984 62 A HA 0.323 4.644 4.320 0.002 0.000 0.214 62 A C 0.907 178.463 177.584 -0.046 0.000 1.173 62 A CA 0.955 52.962 52.037 -0.051 0.000 0.673 62 A CB 0.188 19.156 19.000 -0.053 0.000 0.830 62 A HN 0.244 nan 8.150 nan 0.000 0.453 63 A N -1.163 121.626 122.820 -0.052 0.000 2.557 63 A HA 0.525 4.846 4.320 0.002 0.000 0.292 63 A C -1.708 175.848 177.584 -0.046 0.000 1.139 63 A CA -0.228 51.782 52.037 -0.043 0.000 0.665 63 A CB 0.146 19.121 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.096 121.479 120.400 -0.027 0.000 2.558 64 D HA 0.413 5.054 4.640 0.002 0.000 0.221 64 D C 0.015 176.319 176.300 0.007 0.000 1.143 64 D CA 0.414 54.411 54.000 -0.005 0.000 1.010 64 D CB -0.427 40.382 40.800 0.015 0.000 1.068 64 D HN 0.740 nan 8.370 nan 0.000 0.511 65 V N -0.387 119.505 119.914 -0.037 0.000 3.158 65 V HA 0.664 4.785 4.120 0.002 0.000 0.315 65 V C -0.251 175.763 176.094 -0.133 0.000 1.148 65 V CA -0.805 61.446 62.300 -0.081 0.000 1.042 65 V CB 2.249 33.997 31.823 -0.125 0.000 1.101 65 V HN 0.311 nan 8.190 nan 0.000 0.448 66 H N 0.057 118.796 119.070 -0.551 0.000 2.895 66 H HA 0.550 5.107 4.556 0.002 0.000 0.373 66 H C -1.116 173.882 175.328 -0.551 0.000 1.174 66 H CA -0.718 54.971 56.048 -0.598 0.000 1.144 66 H CB 2.553 31.830 29.762 -0.808 0.000 1.793 66 H HN 0.597 nan 8.280 nan 0.000 0.551 67 I N 2.261 122.731 120.570 -0.166 0.000 2.363 67 I HA -0.003 4.168 4.170 0.002 0.000 0.292 67 I C 1.529 177.739 176.117 0.155 0.000 1.075 67 I CA 0.190 61.461 61.300 -0.048 0.000 1.333 67 I CB 0.960 38.943 38.000 -0.028 0.000 1.415 67 I HN 0.803 nan 8.210 nan 0.000 0.502 68 G N 7.498 116.421 108.800 0.205 0.000 2.414 68 G HA2 -0.078 3.883 3.960 0.002 0.000 0.215 68 G HA3 -0.078 3.883 3.960 0.002 0.000 0.215 68 G C 0.297 175.362 174.900 0.275 0.000 1.188 68 G CA 0.717 46.001 45.100 0.306 0.000 0.783 68 G HN 0.662 nan 8.290 nan 0.000 0.537 69 F N -3.046 116.977 119.950 0.123 0.000 2.741 69 F HA 0.707 5.235 4.527 0.001 0.000 0.311 69 F C -1.603 174.237 175.800 0.066 0.000 1.149 69 F CA -1.587 56.464 58.000 0.086 0.000 0.930 69 F CB 1.480 40.527 39.000 0.078 0.000 1.312 69 F HN 0.039 nan 8.300 nan 0.000 0.450 70 L N 2.216 123.635 121.223 0.327 0.000 2.406 70 L HA 0.497 4.838 4.340 0.002 0.000 0.272 70 L C -1.752 175.267 176.870 0.249 0.000 0.980 70 L CA -0.378 54.575 54.840 0.188 0.000 0.831 70 L CB 1.524 43.631 42.059 0.080 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.430 124.979 120.400 0.248 0.000 2.464 71 D HA 0.193 4.834 4.640 0.002 0.000 0.243 71 D C 0.875 177.239 176.300 0.105 0.000 1.104 71 D CA -0.478 53.668 54.000 0.243 0.000 0.883 71 D CB 1.108 42.093 40.800 0.309 0.000 1.050 71 D HN 0.647 nan 8.370 nan 0.000 0.524 72 R N 2.191 122.636 120.500 -0.093 0.000 2.323 72 R HA 0.051 4.392 4.340 0.002 0.000 0.198 72 R C 0.319 176.400 176.300 -0.365 0.000 0.988 72 R CA 0.599 56.536 56.100 -0.271 0.000 1.041 72 R CB -0.219 29.839 30.300 -0.403 0.000 0.926 72 R HN 0.220 nan 8.270 nan 0.000 0.476 73 F N 0.812 120.791 119.950 0.048 0.000 2.298 73 F HA 0.088 4.616 4.527 0.001 0.000 0.282 73 F C 2.695 178.518 175.800 0.038 0.000 1.045 73 F CA 0.791 58.813 58.000 0.036 0.000 1.280 73 F CB -0.366 38.649 39.000 0.025 0.000 1.114 73 F HN 0.084 nan 8.300 nan 0.000 0.546 74 S N -0.367 115.487 115.700 0.257 0.000 2.461 74 S HA 0.262 4.733 4.470 0.002 0.000 0.228 74 S C 1.792 176.464 174.600 0.119 0.000 1.005 74 S CA 0.629 58.923 58.200 0.156 0.000 0.942 74 S CB -0.248 63.037 63.200 0.142 0.000 0.776 74 S HN 0.705 nan 8.310 nan 0.000 0.514 75 G N 0.802 109.670 108.800 0.114 0.000 2.132 75 G HA2 -0.014 3.947 3.960 0.002 0.000 0.234 75 G HA3 -0.014 3.947 3.960 0.002 0.000 0.234 75 G C 0.144 175.100 174.900 0.094 0.000 0.989 75 G CA -0.070 45.081 45.100 0.085 0.000 0.676 75 G HN 1.219 nan 8.290 nan 0.000 0.522 76 A N -0.529 122.372 122.820 0.136 0.000 2.340 76 A HA 0.865 5.187 4.320 0.002 0.000 0.268 76 A C -0.193 177.455 177.584 0.106 0.000 1.100 76 A CA 0.219 52.346 52.037 0.152 0.000 0.803 76 A CB 1.297 20.461 19.000 0.272 0.000 1.043 76 A HN 1.663 nan 8.150 nan 0.000 0.488 77 L N 2.558 123.778 121.223 -0.005 0.000 2.476 77 L HA 0.622 4.963 4.340 0.002 0.000 0.269 77 L C -1.420 175.289 176.870 -0.267 0.000 0.965 77 L CA -0.181 54.584 54.840 -0.124 0.000 0.845 77 L CB 2.112 44.127 42.059 -0.072 0.000 1.259 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.276 125.861 119.914 -0.549 0.000 2.409 78 V HA 0.563 4.684 4.120 0.002 0.000 0.291 78 V C 0.147 176.083 176.094 -0.264 0.000 1.020 78 V CA -0.424 61.584 62.300 -0.487 0.000 0.848 78 V CB 1.520 32.838 31.823 -0.840 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.284 123.778 120.570 -0.126 0.000 2.982 79 I HA 0.913 5.084 4.170 0.002 0.000 0.312 79 I C -0.819 175.320 176.117 0.037 0.000 1.041 79 I CA -0.918 60.329 61.300 -0.088 0.000 1.053 79 I CB 2.253 40.177 38.000 -0.127 0.000 1.248 79 I HN 0.683 nan 8.210 nan 0.000 0.471 80 Y N 0.871 121.161 120.300 -0.017 0.000 2.655 80 Y HA 0.981 5.532 4.550 0.002 0.000 0.336 80 Y C -0.225 175.676 175.900 0.003 0.000 1.154 80 Y CA -0.413 57.678 58.100 -0.015 0.000 1.055 80 Y CB 1.162 39.613 38.460 -0.014 0.000 1.295 80 Y HN 1.116 nan 8.280 nan 0.000 0.465 81 G N 0.301 109.203 108.800 0.170 0.000 2.339 81 G HA2 0.390 4.351 3.960 0.002 0.000 0.275 81 G HA3 0.390 4.351 3.960 0.002 0.000 0.275 81 G C -1.116 173.811 174.900 0.045 0.000 1.323 81 G CA -0.554 44.590 45.100 0.072 0.000 0.927 81 G HN 1.410 nan 8.290 nan 0.000 0.486 82 S N -0.637 115.072 115.700 0.015 0.000 2.576 82 S HA 0.342 4.813 4.470 0.002 0.000 0.272 82 S C 1.644 176.230 174.600 -0.022 0.000 1.352 82 S CA 0.337 58.537 58.200 -0.001 0.000 1.021 82 S CB 1.430 64.630 63.200 -0.001 0.000 0.887 82 S HN 1.476 nan 8.310 nan 0.000 0.542 83 V N 3.017 122.906 119.914 -0.041 0.000 2.332 83 V HA -0.105 4.016 4.120 0.002 0.000 0.248 83 V C 2.712 178.780 176.094 -0.043 0.000 1.055 83 V CA 2.383 64.646 62.300 -0.062 0.000 1.038 83 V CB -1.814 29.962 31.823 -0.077 0.000 0.651 83 V HN 1.063 nan 8.190 nan 0.000 0.450 84 G N -0.626 108.157 108.800 -0.028 0.000 2.404 84 G HA2 -0.149 3.812 3.960 0.002 0.000 0.215 84 G HA3 -0.149 3.812 3.960 0.002 0.000 0.215 84 G C 1.772 176.656 174.900 -0.027 0.000 1.174 84 G CA 0.965 46.051 45.100 -0.024 0.000 0.780 84 G HN 0.602 nan 8.290 nan 0.000 0.537 85 A N 0.155 122.961 122.820 -0.024 0.000 1.877 85 A HA 0.086 4.407 4.320 0.002 0.000 0.216 85 A C 2.596 180.157 177.584 -0.038 0.000 1.186 85 A CA 1.812 53.833 52.037 -0.028 0.000 0.620 85 A CB -0.687 18.300 19.000 -0.021 0.000 0.822 85 A HN 0.246 nan 8.150 nan 0.000 0.443 86 V N 0.070 119.961 119.914 -0.039 0.000 2.343 86 V HA -0.264 3.858 4.120 0.002 0.000 0.247 86 V C 2.522 178.587 176.094 -0.049 0.000 1.051 86 V CA 2.305 64.578 62.300 -0.045 0.000 1.036 86 V CB -0.674 31.126 31.823 -0.038 0.000 0.654 86 V HN 0.769 nan 8.190 nan 0.000 0.451 87 E N 0.068 120.239 120.200 -0.048 0.000 2.077 87 E HA -0.296 4.055 4.350 0.002 0.000 0.193 87 E C 2.186 178.760 176.600 -0.043 0.000 0.989 87 E CA 1.616 57.986 56.400 -0.050 0.000 0.800 87 E CB 0.026 29.697 29.700 -0.048 0.000 0.746 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.560 120.736 120.200 -0.039 0.000 2.047 88 E HA -0.127 4.224 4.350 0.002 0.000 0.191 88 E C 1.805 178.380 176.600 -0.042 0.000 0.987 88 E CA 1.518 57.897 56.400 -0.036 0.000 0.799 88 E CB -0.388 29.293 29.700 -0.032 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.954 123.745 122.820 -0.048 0.000 1.892 89 A HA -0.200 4.121 4.320 0.002 0.000 0.218 89 A C 2.368 179.919 177.584 -0.055 0.000 1.188 89 A CA 1.798 53.801 52.037 -0.056 0.000 0.631 89 A CB -0.969 17.991 19.000 -0.066 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.556 120.637 121.223 -0.051 0.000 1.994 90 L HA -0.202 4.139 4.340 0.002 0.000 0.208 90 L C 3.031 179.877 176.870 -0.040 0.000 1.071 90 L CA 1.742 56.555 54.840 -0.045 0.000 0.745 90 L CB -0.646 41.387 42.059 -0.042 0.000 0.892 90 L HN 0.595 nan 8.230 nan 0.000 0.431 91 S N -0.682 114.995 115.700 -0.038 0.000 2.359 91 S HA -0.274 4.198 4.470 0.002 0.000 0.223 91 S C 2.049 176.629 174.600 -0.034 0.000 1.039 91 S CA 1.536 59.716 58.200 -0.032 0.000 1.042 91 S CB -0.208 62.974 63.200 -0.030 0.000 0.915 91 S HN 0.378 nan 8.310 nan 0.000 0.439 92 Q N 0.417 120.194 119.800 -0.039 0.000 2.084 92 Q HA -0.063 4.278 4.340 0.002 0.000 0.202 92 Q C 2.507 178.476 176.000 -0.051 0.000 0.978 92 Q CA 2.043 57.821 55.803 -0.042 0.000 0.844 92 Q CB -1.451 27.261 28.738 -0.044 0.000 0.898 92 Q HN 0.675 nan 8.270 nan 0.000 0.426 93 T N 0.989 115.508 114.554 -0.058 0.000 2.821 93 T HA -0.066 4.285 4.350 0.002 0.000 0.267 93 T C 2.126 176.778 174.700 -0.079 0.000 1.046 93 T CA 1.165 63.221 62.100 -0.074 0.000 1.139 93 T CB -0.179 68.644 68.868 -0.075 0.000 0.871 93 T HN 0.027 nan 8.240 nan 0.000 0.454 94 V N 2.430 122.310 119.914 -0.057 0.000 2.261 94 V HA -0.191 3.930 4.120 0.002 0.000 0.246 94 V C 2.829 178.897 176.094 -0.043 0.000 1.047 94 V CA 2.100 64.373 62.300 -0.045 0.000 1.015 94 V CB -1.070 30.741 31.823 -0.019 0.000 0.642 94 V HN 0.626 nan 8.190 nan 0.000 0.446 95 S N 1.065 116.744 115.700 -0.035 0.000 2.382 95 S HA -0.118 4.353 4.470 0.002 0.000 0.228 95 S C 2.122 176.699 174.600 -0.038 0.000 1.027 95 S CA 1.353 59.538 58.200 -0.027 0.000 0.991 95 S CB -1.113 62.074 63.200 -0.022 0.000 0.823 95 S HN 0.571 nan 8.310 nan 0.000 0.469 96 G N 1.908 110.674 108.800 -0.056 0.000 2.422 96 G HA2 -0.050 3.911 3.960 0.002 0.000 0.218 96 G HA3 -0.050 3.911 3.960 0.002 0.000 0.218 96 G C 1.427 176.269 174.900 -0.097 0.000 1.146 96 G CA 0.885 45.944 45.100 -0.068 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.523 121.658 121.223 -0.147 0.000 2.072 97 L HA 0.078 4.419 4.340 0.002 0.000 0.205 97 L C 3.146 179.948 176.870 -0.113 0.000 1.079 97 L CA 0.951 55.628 54.840 -0.272 0.000 0.752 97 L CB -0.562 41.214 42.059 -0.471 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.569 108.220 108.800 -0.019 0.000 2.422 98 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 98 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 98 G C 1.748 176.672 174.900 0.039 0.000 1.140 98 G CA 0.428 45.562 45.100 0.058 0.000 0.775 98 G HN 0.219 nan 8.290 nan 0.000 0.545 99 R N -0.289 120.214 120.500 0.005 0.000 2.051 99 R HA 0.194 4.535 4.340 0.002 0.000 0.225 99 R C 2.552 178.856 176.300 0.006 0.000 1.155 99 R CA 0.646 56.748 56.100 0.003 0.000 0.945 99 R CB -0.373 29.921 30.300 -0.011 0.000 0.840 99 R HN 0.322 nan 8.270 nan 0.000 0.432 100 L N 0.399 121.615 121.223 -0.011 0.000 2.083 100 L HA -0.123 4.218 4.340 0.002 0.000 0.209 100 L C 1.625 178.510 176.870 0.025 0.000 1.083 100 L CA 1.131 55.966 54.840 -0.007 0.000 0.752 100 L CB -0.025 42.014 42.059 -0.034 0.000 0.899 100 L HN 0.284 nan 8.230 nan 0.000 0.433 101 L N -1.729 119.527 121.223 0.055 0.000 3.086 101 L HA 0.202 4.543 4.340 0.002 0.000 0.274 101 L C 0.300 177.316 176.870 0.243 0.000 1.184 101 L CA -0.193 54.745 54.840 0.162 0.000 1.002 101 L CB 0.245 42.436 42.059 0.220 0.000 1.383 101 L HN 0.162 nan 8.230 nan 0.000 0.582 102 N N 0.431 119.232 118.700 0.168 0.000 2.738 102 N HA -0.280 4.461 4.740 0.002 0.000 0.249 102 N C -0.399 175.223 175.510 0.186 0.000 1.047 102 N CA 0.530 53.661 53.050 0.136 0.000 0.707 102 N CB -1.441 37.091 38.487 0.074 0.000 0.937 102 N HN 0.362 nan 8.380 nan 0.000 0.545 103 Y N -0.127 120.173 120.300 0.000 0.000 2.357 103 Y HA 0.126 4.678 4.550 0.005 0.000 0.340 103 Y C 1.552 177.454 175.900 0.003 0.000 1.260 103 Y CA -0.118 57.983 58.100 0.002 0.000 1.425 103 Y CB 0.702 39.162 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.616 119.217 114.554 0.078 0.000 2.814 104 T HA 0.293 4.644 4.350 0.002 0.000 0.297 104 T C -0.406 174.357 174.700 0.106 0.000 0.956 104 T CA -0.363 61.773 62.100 0.060 0.000 1.123 104 T CB -0.095 68.779 68.868 0.010 0.000 0.902 104 T HN 0.238 nan 8.240 nan 0.000 0.528 105 L N 3.108 124.380 121.223 0.081 0.000 2.347 105 L HA 0.784 5.125 4.340 0.002 0.000 0.268 105 L C 0.546 177.447 176.870 0.051 0.000 1.019 105 L CA -0.719 54.165 54.840 0.074 0.000 0.806 105 L CB 1.034 43.127 42.059 0.057 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.044 116.283 119.300 0.044 0.000 3.235 106 C HA 0.736 5.198 4.460 0.002 0.000 0.351 106 C C -0.620 174.388 174.990 0.029 0.000 1.520 106 C CA -0.894 58.146 59.018 0.037 0.000 1.474 106 C CB 1.604 29.370 27.740 0.043 0.000 2.019 106 C HN 0.703 nan 8.230 nan 0.000 0.446 107 E N 0.988 121.206 120.200 0.029 0.000 2.313 107 E HA 0.274 4.625 4.350 0.002 0.000 0.272 107 E C -0.462 176.152 176.600 0.023 0.000 1.038 107 E CA -0.170 56.243 56.400 0.022 0.000 0.863 107 E CB 1.324 31.038 29.700 0.022 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 2.014 121.618 119.600 0.007 0.000 2.233 108 M HA 0.120 4.601 4.480 0.002 0.000 0.350 108 M C -0.335 175.955 176.300 -0.017 0.000 1.176 108 M CA 0.230 55.526 55.300 -0.006 0.000 1.150 108 M CB 0.489 33.074 32.600 -0.025 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.108 116.636 114.554 -0.043 0.000 2.901 109 T HA 0.776 5.127 4.350 0.002 0.000 0.293 109 T C -1.362 173.098 174.700 -0.401 0.000 1.084 109 T CA -1.150 60.898 62.100 -0.088 0.000 1.008 109 T CB 1.906 70.857 68.868 0.140 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.290 120.451 120.400 -0.399 0.000 2.527 110 K HA 0.660 4.981 4.320 0.002 0.000 0.260 110 K C -1.604 174.870 176.600 -0.211 0.000 0.937 110 K CA -0.858 55.162 56.287 -0.445 0.000 0.826 110 K CB 2.149 34.526 32.500 -0.205 0.000 1.359 110 K HN 0.543 nan 8.250 nan 0.000 0.434 111 S N 1.926 117.559 115.700 -0.112 0.000 2.519 111 S HA 0.634 5.105 4.470 0.002 0.000 0.309 111 S C -0.607 174.024 174.600 0.051 0.000 1.100 111 S CA -0.805 57.440 58.200 0.076 0.000 1.059 111 S CB 0.677 64.015 63.200 0.230 0.000 1.008 111 S HN 0.454 nan 8.310 nan 0.000 0.478 112 L N 2.344 123.611 121.223 0.073 0.000 2.371 112 L HA 0.770 5.111 4.340 0.002 0.000 0.262 112 L C -0.190 176.761 176.870 0.135 0.000 1.006 112 L CA -0.860 54.052 54.840 0.121 0.000 0.818 112 L CB 1.441 43.555 42.059 0.092 0.000 1.354 112 L HN 0.555 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.321 120.200 0.202 0.000 2.725 113 E HA 0.000 4.351 4.350 0.002 0.000 0.291 113 E CA 0.000 56.441 56.400 0.067 0.000 0.976 113 E CB 0.000 29.722 29.700 0.037 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440