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 1nsw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDGPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GRPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 T N -0.593 113.945 114.554 -0.026 0.000 2.944 2 T HA 0.739 5.091 4.350 0.003 0.000 0.284 2 T C 0.138 174.824 174.700 -0.023 0.000 1.010 2 T CA -0.608 61.477 62.100 -0.025 0.000 1.025 2 T CB 1.365 70.199 68.868 -0.056 0.000 1.079 2 T HN 0.906 nan 8.240 nan 0.000 0.516 3 M N 2.081 121.670 119.600 -0.018 0.000 2.149 3 M HA 0.341 4.823 4.480 0.003 0.000 0.342 3 M C -0.866 175.432 176.300 -0.003 0.000 1.068 3 M CA -0.410 54.881 55.300 -0.015 0.000 0.991 3 M CB 1.102 33.688 32.600 -0.024 0.000 1.596 3 M HN 0.755 nan 8.290 nan 0.000 0.439 4 T N 6.199 120.760 114.554 0.013 0.000 2.780 4 T HA 0.495 4.847 4.350 0.003 0.000 0.294 4 T C -0.242 174.486 174.700 0.046 0.000 0.949 4 T CA -0.306 61.823 62.100 0.048 0.000 1.074 4 T CB 0.314 69.221 68.868 0.064 0.000 0.910 4 T HN 0.558 nan 8.240 nan 0.000 0.501 5 L N 3.085 124.350 121.223 0.069 0.000 2.322 5 L HA 0.756 5.098 4.340 0.003 0.000 0.269 5 L C 0.748 177.684 176.870 0.111 0.000 1.012 5 L CA -0.969 53.924 54.840 0.087 0.000 0.815 5 L CB 2.129 44.265 42.059 0.129 0.000 1.295 5 L HN 0.708 nan 8.230 nan 0.000 0.438 6 T N -4.460 110.168 114.554 0.123 0.000 2.887 6 T HA 0.274 4.626 4.350 0.003 0.000 0.292 6 T C 0.257 175.039 174.700 0.137 0.000 1.087 6 T CA -0.739 61.420 62.100 0.099 0.000 1.009 6 T CB 1.869 70.777 68.868 0.066 0.000 1.203 6 T HN 0.436 nan 8.240 nan 0.000 0.518 7 D N 0.580 121.032 120.400 0.088 0.000 2.149 7 D HA -0.053 4.589 4.640 0.003 0.000 0.198 7 D C 2.248 178.614 176.300 0.110 0.000 0.990 7 D CA 1.725 55.778 54.000 0.088 0.000 0.839 7 D CB -0.524 40.305 40.800 0.048 0.000 0.948 7 D HN 0.743 nan 8.370 nan 0.000 0.460 8 A N 1.132 124.002 122.820 0.083 0.000 1.969 8 A HA -0.173 4.149 4.320 0.003 0.000 0.218 8 A C 1.586 179.214 177.584 0.073 0.000 1.169 8 A CA 1.705 53.783 52.037 0.068 0.000 0.635 8 A CB -0.305 18.722 19.000 0.046 0.000 0.810 8 A HN 0.384 nan 8.150 nan 0.000 0.445 9 N N -2.670 116.081 118.700 0.086 0.000 2.171 9 N HA 0.100 4.842 4.740 0.003 0.000 0.212 9 N C 0.854 176.394 175.510 0.050 0.000 1.184 9 N CA -0.021 53.062 53.050 0.054 0.000 0.888 9 N CB -0.577 37.924 38.487 0.023 0.000 1.038 9 N HN 0.224 nan 8.380 nan 0.000 0.517 10 F N 1.775 121.713 119.950 -0.019 0.000 2.065 10 F HA -0.198 4.331 4.527 0.003 0.000 0.298 10 F C 2.220 177.982 175.800 -0.063 0.000 1.112 10 F CA 1.955 59.928 58.000 -0.045 0.000 1.212 10 F CB -0.160 38.837 39.000 -0.005 0.000 0.975 10 F HN 0.056 nan 8.300 nan 0.000 0.476 11 Q N -0.300 119.560 119.800 0.100 0.000 2.045 11 Q HA -0.315 4.027 4.340 0.003 0.000 0.206 11 Q C 2.313 178.240 176.000 -0.121 0.000 0.991 11 Q CA 2.269 58.078 55.803 0.011 0.000 0.851 11 Q CB -0.547 28.249 28.738 0.096 0.000 0.911 11 Q HN 0.600 nan 8.270 nan 0.000 0.418 12 Q N -0.260 119.489 119.800 -0.084 0.000 2.084 12 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 12 Q C 2.108 178.017 176.000 -0.152 0.000 0.978 12 Q CA 1.205 56.955 55.803 -0.089 0.000 0.844 12 Q CB -0.173 28.534 28.738 -0.051 0.000 0.898 12 Q HN 0.403 nan 8.270 nan 0.000 0.426 13 A N 1.220 123.909 122.820 -0.218 0.000 2.019 13 A HA -0.139 4.183 4.320 0.003 0.000 0.219 13 A C 1.740 179.116 177.584 -0.346 0.000 1.164 13 A CA 1.129 53.009 52.037 -0.263 0.000 0.644 13 A CB -0.611 18.219 19.000 -0.283 0.000 0.805 13 A HN 0.519 nan 8.150 nan 0.000 0.449 14 I N -3.594 116.676 120.570 -0.500 0.000 3.850 14 I HA 0.193 4.365 4.170 0.003 0.000 0.333 14 I C 0.286 176.256 176.117 -0.244 0.000 1.511 14 I CA -0.137 60.866 61.300 -0.496 0.000 1.199 14 I CB 0.064 37.486 38.000 -0.963 0.000 1.217 14 I HN 0.087 nan 8.210 nan 0.000 0.423 15 Q N 2.801 122.508 119.800 -0.154 0.000 2.404 15 Q HA 0.342 4.684 4.340 0.003 0.000 0.272 15 Q C 0.970 176.956 176.000 -0.024 0.000 0.939 15 Q CA 0.375 56.136 55.803 -0.068 0.000 0.945 15 Q CB 0.046 28.751 28.738 -0.055 0.000 1.195 15 Q HN 0.870 nan 8.270 nan 0.000 0.415 16 G N 1.524 110.322 108.800 -0.004 0.000 2.513 16 G HA2 -0.284 3.678 3.960 0.003 0.000 0.227 16 G HA3 -0.284 3.678 3.960 0.003 0.000 0.227 16 G C -0.623 174.289 174.900 0.020 0.000 1.176 16 G CA -0.501 44.614 45.100 0.025 0.000 0.967 16 G HN 0.542 nan 8.290 nan 0.000 0.587 17 D N 1.640 122.051 120.400 0.018 0.000 7.447 17 D HA 0.472 5.114 4.640 0.003 0.000 0.144 17 D C 0.765 177.071 176.300 0.010 0.000 1.224 17 D CA 3.182 57.191 54.000 0.014 0.000 0.817 17 D CB -0.991 39.813 40.800 0.007 0.000 1.592 17 D HN 2.379 nan 8.370 nan 0.000 0.920 18 G N 2.931 111.742 108.800 0.018 0.000 3.017 18 G HA2 -0.048 3.914 3.960 0.003 0.000 0.680 18 G HA3 -0.048 3.914 3.960 0.003 0.000 0.680 18 G C -2.612 172.306 174.900 0.030 0.000 1.179 18 G CA -0.652 44.458 45.100 0.017 0.000 1.142 18 G HN 0.495 nan 8.290 nan 0.000 0.489 19 P HA 0.348 nan 4.420 nan 0.000 0.265 19 P C 0.021 177.366 177.300 0.076 0.000 1.187 19 P CA -0.129 63.012 63.100 0.068 0.000 0.766 19 P CB 1.072 32.809 31.700 0.062 0.000 0.820 20 V N 4.328 124.311 119.914 0.114 0.000 2.483 20 V HA 0.285 4.407 4.120 0.003 0.000 0.297 20 V C -0.312 175.885 176.094 0.172 0.000 1.027 20 V CA -0.665 61.700 62.300 0.109 0.000 0.855 20 V CB 1.720 33.569 31.823 0.044 0.000 0.995 20 V HN 0.333 nan 8.190 nan 0.000 0.424 21 L N 6.751 128.051 121.223 0.128 0.000 2.265 21 L HA 0.618 4.960 4.340 0.003 0.000 0.289 21 L C -0.394 176.531 176.870 0.090 0.000 1.033 21 L CA 0.170 55.075 54.840 0.108 0.000 0.814 21 L CB 1.426 43.536 42.059 0.084 0.000 1.203 21 L HN 0.461 nan 8.230 nan 0.000 0.423 22 V N 4.510 124.499 119.914 0.126 0.000 2.370 22 V HA 0.293 4.415 4.120 0.003 0.000 0.279 22 V C -0.441 175.619 176.094 -0.057 0.000 1.029 22 V CA -0.593 61.724 62.300 0.028 0.000 0.870 22 V CB 1.422 33.302 31.823 0.095 0.000 0.984 22 V HN 0.730 nan 8.190 nan 0.000 0.451 23 D N 4.146 124.493 120.400 -0.089 0.000 2.317 23 D HA 0.362 5.004 4.640 0.003 0.000 0.234 23 D C -0.755 175.542 176.300 -0.003 0.000 1.112 23 D CA -0.204 53.791 54.000 -0.008 0.000 0.840 23 D CB 0.571 41.356 40.800 -0.025 0.000 1.078 23 D HN 0.295 nan 8.370 nan 0.000 0.486 24 F N 5.574 125.611 119.950 0.145 0.000 2.390 24 F HA 0.362 4.891 4.527 0.003 0.000 0.361 24 F C 0.135 176.019 175.800 0.140 0.000 1.124 24 F CA -0.537 57.532 58.000 0.114 0.000 1.149 24 F CB 0.400 39.418 39.000 0.030 0.000 1.160 24 F HN 0.321 nan 8.300 nan 0.000 0.501 25 W N 2.432 123.728 121.300 -0.005 0.000 3.060 25 W HA 0.911 5.573 4.660 0.002 0.000 0.346 25 W C -1.905 174.493 176.519 -0.203 0.000 1.194 25 W CA -2.022 55.251 57.345 -0.121 0.000 1.105 25 W CB 1.341 30.719 29.460 -0.137 0.000 1.487 25 W HN 0.570 nan 8.180 nan 0.000 0.592 26 A N -0.295 122.227 122.820 -0.495 0.000 2.547 26 A HA 0.631 4.953 4.320 0.003 0.000 0.297 26 A C 0.287 177.524 177.584 -0.577 0.000 1.056 26 A CA -0.082 51.402 52.037 -0.922 0.000 0.688 26 A CB 1.178 19.423 19.000 -1.259 0.000 1.282 26 A HN 1.386 nan 8.150 nan 0.000 0.400 27 A N 1.264 123.833 122.820 -0.419 0.000 1.972 27 A HA -0.034 4.288 4.320 0.003 0.000 0.219 27 A C 1.631 179.188 177.584 -0.046 0.000 1.169 27 A CA 1.836 53.873 52.037 0.001 0.000 0.635 27 A CB -0.723 18.328 19.000 0.085 0.000 0.810 27 A HN 1.457 nan 8.150 nan 0.000 0.446 28 W N -1.288 120.026 121.300 0.023 0.000 2.800 28 W HA 0.145 4.806 4.660 0.002 0.000 0.249 28 W C 0.707 177.237 176.519 0.017 0.000 1.294 28 W CA -0.027 57.327 57.345 0.015 0.000 1.402 28 W CB -1.430 28.024 29.460 -0.009 0.000 1.126 28 W HN 0.341 nan 8.180 nan 0.000 0.652 29 C N 3.911 122.923 119.300 -0.480 0.000 2.464 29 C HA 0.547 5.009 4.460 0.003 0.000 0.370 29 C C 2.169 177.076 174.990 -0.138 0.000 1.267 29 C CA 0.531 59.321 59.018 -0.380 0.000 1.781 29 C CB 0.061 27.325 27.740 -0.793 0.000 2.431 29 C HN 0.466 nan 8.230 nan 0.000 0.556 30 G N 6.569 115.341 108.800 -0.046 0.000 2.433 30 G HA2 -0.095 3.867 3.960 0.003 0.000 0.216 30 G HA3 -0.095 3.867 3.960 0.003 0.000 0.216 30 G C -0.659 174.111 174.900 -0.217 0.000 1.186 30 G CA 1.068 46.120 45.100 -0.079 0.000 0.779 30 G HN 0.653 nan 8.290 nan 0.000 0.543 31 P HA -0.038 nan 4.420 nan 0.000 0.218 31 P C 1.812 178.825 177.300 -0.478 0.000 1.148 31 P CA 0.962 63.578 63.100 -0.806 0.000 0.822 31 P CB -0.108 31.091 31.700 -0.835 0.000 0.784 32 C N -1.000 118.145 119.300 -0.258 0.000 2.446 32 C HA -0.066 4.396 4.460 0.003 0.000 0.277 32 C C 2.605 177.521 174.990 -0.125 0.000 1.275 32 C CA 0.636 59.576 59.018 -0.130 0.000 1.727 32 C CB -1.497 26.225 27.740 -0.029 0.000 2.010 32 C HN 0.273 nan 8.230 nan 0.000 0.486 33 R N 0.190 120.623 120.500 -0.112 0.000 2.092 33 R HA -0.074 4.268 4.340 0.003 0.000 0.231 33 R C 2.219 178.467 176.300 -0.087 0.000 1.119 33 R CA 1.125 57.175 56.100 -0.084 0.000 0.970 33 R CB -0.265 30.009 30.300 -0.044 0.000 0.864 33 R HN 0.465 nan 8.270 nan 0.000 0.440 34 M N -0.130 119.404 119.600 -0.109 0.000 2.132 34 M HA -0.078 4.404 4.480 0.003 0.000 0.263 34 M C 2.055 178.350 176.300 -0.007 0.000 1.065 34 M CA 1.486 56.763 55.300 -0.039 0.000 1.122 34 M CB -0.498 32.095 32.600 -0.011 0.000 1.365 34 M HN 0.106 nan 8.290 nan 0.000 0.411 35 M N -0.351 119.221 119.600 -0.045 0.000 2.476 35 M HA 0.035 4.517 4.480 0.003 0.000 0.262 35 M C 2.306 178.555 176.300 -0.084 0.000 1.079 35 M CA 0.905 56.191 55.300 -0.024 0.000 1.104 35 M CB -1.550 31.038 32.600 -0.020 0.000 1.409 35 M HN 0.258 nan 8.290 nan 0.000 0.467 36 A N 1.704 124.442 122.820 -0.137 0.000 1.873 36 A HA -0.144 4.178 4.320 0.003 0.000 0.218 36 A C -0.281 177.229 177.584 -0.123 0.000 1.193 36 A CA 1.793 53.712 52.037 -0.195 0.000 0.629 36 A CB -2.107 16.752 19.000 -0.234 0.000 0.826 36 A HN 0.330 nan 8.150 nan 0.000 0.447 37 P HA -0.035 nan 4.420 nan 0.000 0.219 37 P C 1.609 178.902 177.300 -0.011 0.000 1.150 37 P CA 1.056 64.132 63.100 -0.041 0.000 0.814 37 P CB -0.213 31.472 31.700 -0.025 0.000 0.787 38 V N 0.085 119.999 119.914 -0.001 0.000 2.295 38 V HA -0.228 3.894 4.120 0.003 0.000 0.246 38 V C 2.547 178.675 176.094 0.056 0.000 1.049 38 V CA 1.698 64.018 62.300 0.033 0.000 1.024 38 V CB -1.301 30.540 31.823 0.031 0.000 0.648 38 V HN 0.041 nan 8.190 nan 0.000 0.447 39 L N -0.459 120.766 121.223 0.003 0.000 2.141 39 L HA -0.158 4.184 4.340 0.003 0.000 0.209 39 L C 2.564 179.481 176.870 0.078 0.000 1.094 39 L CA 1.452 56.304 54.840 0.021 0.000 0.763 39 L CB -0.579 41.437 42.059 -0.072 0.000 0.908 39 L HN 0.411 nan 8.230 nan 0.000 0.437 40 E N -0.134 120.074 120.200 0.013 0.000 2.106 40 E HA -0.256 4.096 4.350 0.003 0.000 0.192 40 E C 2.002 178.621 176.600 0.031 0.000 0.984 40 E CA 1.056 57.460 56.400 0.006 0.000 0.806 40 E CB 0.033 29.711 29.700 -0.037 0.000 0.750 40 E HN 0.484 nan 8.360 nan 0.000 0.458 41 E N 0.538 120.766 120.200 0.046 0.000 2.072 41 E HA -0.199 4.153 4.350 0.003 0.000 0.191 41 E C 1.886 178.517 176.600 0.051 0.000 0.985 41 E CA 0.673 57.091 56.400 0.031 0.000 0.801 41 E CB -0.145 29.576 29.700 0.036 0.000 0.750 41 E HN 0.187 nan 8.360 nan 0.000 0.452 42 F N 1.238 121.182 119.950 -0.010 0.000 2.126 42 F HA -0.184 4.345 4.527 0.003 0.000 0.299 42 F C 2.098 177.927 175.800 0.049 0.000 1.096 42 F CA 1.760 59.795 58.000 0.057 0.000 1.255 42 F CB -0.416 38.647 39.000 0.104 0.000 0.997 42 F HN 0.121 nan 8.300 nan 0.000 0.479 43 A N -0.107 122.828 122.820 0.192 0.000 1.902 43 A HA -0.209 4.113 4.320 0.003 0.000 0.217 43 A C 2.087 179.636 177.584 -0.058 0.000 1.181 43 A CA 1.906 53.991 52.037 0.080 0.000 0.623 43 A CB -0.864 18.187 19.000 0.086 0.000 0.818 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 E N -0.561 119.593 120.200 -0.077 0.000 2.150 44 E HA -0.016 4.336 4.350 0.003 0.000 0.193 44 E C 2.095 178.574 176.600 -0.202 0.000 0.985 44 E CA 0.845 57.180 56.400 -0.109 0.000 0.814 44 E CB -0.176 29.475 29.700 -0.081 0.000 0.752 44 E HN 0.627 nan 8.360 nan 0.000 0.466 45 A N 0.034 122.640 122.820 -0.355 0.000 2.072 45 A HA -0.042 4.280 4.320 0.003 0.000 0.216 45 A C 0.860 178.006 177.584 -0.730 0.000 1.156 45 A CA 0.791 52.480 52.037 -0.580 0.000 0.701 45 A CB -0.204 18.325 19.000 -0.786 0.000 0.816 45 A HN 0.236 nan 8.150 nan 0.000 0.458 46 H N -1.769 117.109 119.070 -0.320 0.000 2.567 46 H HA 0.480 5.038 4.556 0.003 0.000 0.267 46 H C 1.622 176.838 175.328 -0.187 0.000 1.148 46 H CA 0.150 56.011 56.048 -0.312 0.000 1.031 46 H CB 0.494 29.914 29.762 -0.571 0.000 1.691 46 H HN 0.405 nan 8.280 nan 0.000 0.588 47 A N 0.567 123.346 122.820 -0.069 0.000 2.084 47 A HA -0.199 4.123 4.320 0.003 0.000 0.221 47 A C 1.340 178.915 177.584 -0.015 0.000 1.161 47 A CA 1.870 53.887 52.037 -0.032 0.000 0.653 47 A CB -0.070 18.904 19.000 -0.043 0.000 0.802 47 A HN 0.378 nan 8.150 nan 0.000 0.457 48 D N -1.529 118.861 120.400 -0.016 0.000 2.368 48 D HA 0.093 4.735 4.640 0.003 0.000 0.218 48 D C 1.074 177.374 176.300 0.000 0.000 1.112 48 D CA 0.141 54.136 54.000 -0.009 0.000 0.834 48 D CB 0.377 41.168 40.800 -0.014 0.000 0.953 48 D HN 0.324 nan 8.370 nan 0.000 0.505 49 K N -0.020 120.383 120.400 0.006 0.000 2.367 49 K HA 0.184 4.506 4.320 0.003 0.000 0.198 49 K C 0.478 177.090 176.600 0.020 0.000 1.132 49 K CA 0.171 56.462 56.287 0.006 0.000 0.941 49 K CB 1.751 34.246 32.500 -0.009 0.000 1.052 49 K HN -0.010 nan 8.250 nan 0.000 0.507 50 V N 0.927 120.861 119.914 0.033 0.000 3.120 50 V HA 0.377 4.499 4.120 0.003 0.000 0.303 50 V C -1.692 174.445 176.094 0.072 0.000 1.238 50 V CA -0.529 61.810 62.300 0.066 0.000 1.008 50 V CB 2.390 34.282 31.823 0.115 0.000 1.064 50 V HN 0.164 nan 8.190 nan 0.000 0.434 51 T N 4.060 118.656 114.554 0.069 0.000 2.794 51 T HA 0.590 4.942 4.350 0.003 0.000 0.280 51 T C -0.626 174.121 174.700 0.078 0.000 0.987 51 T CA -0.261 61.871 62.100 0.054 0.000 0.993 51 T CB 1.403 70.283 68.868 0.019 0.000 0.939 51 T HN 0.568 nan 8.240 nan 0.000 0.449 52 V N 3.092 123.056 119.914 0.084 0.000 2.383 52 V HA 0.710 4.832 4.120 0.003 0.000 0.275 52 V C 0.338 176.445 176.094 0.021 0.000 1.036 52 V CA -0.645 61.703 62.300 0.080 0.000 0.889 52 V CB 0.889 32.782 31.823 0.117 0.000 0.985 52 V HN 1.077 nan 8.190 nan 0.000 0.459 53 A N 5.719 128.541 122.820 0.005 0.000 2.356 53 A HA 0.855 5.177 4.320 0.003 0.000 0.323 53 A C -0.442 177.125 177.584 -0.028 0.000 1.119 53 A CA -0.863 51.164 52.037 -0.017 0.000 0.790 53 A CB 1.389 20.370 19.000 -0.033 0.000 1.273 53 A HN 0.740 nan 8.150 nan 0.000 0.452 54 K N 1.451 121.849 120.400 -0.003 0.000 2.345 54 K HA 0.488 4.810 4.320 0.003 0.000 0.255 54 K C -1.773 174.930 176.600 0.171 0.000 0.934 54 K CA -0.640 55.685 56.287 0.063 0.000 0.801 54 K CB 2.167 34.650 32.500 -0.030 0.000 1.137 54 K HN 0.458 nan 8.250 nan 0.000 0.424 55 L N 3.941 125.255 121.223 0.151 0.000 2.345 55 L HA 0.316 4.658 4.340 0.003 0.000 0.274 55 L C -0.960 175.878 176.870 -0.054 0.000 0.999 55 L CA -0.380 54.458 54.840 -0.003 0.000 0.849 55 L CB 1.201 43.059 42.059 -0.336 0.000 1.220 55 L HN 0.666 nan 8.230 nan 0.000 0.422 56 N N 3.934 122.540 118.700 -0.158 0.000 2.405 56 N HA 0.026 4.768 4.740 0.003 0.000 0.260 56 N C 1.172 176.456 175.510 -0.377 0.000 1.152 56 N CA -0.014 52.624 53.050 -0.687 0.000 0.948 56 N CB 1.415 39.546 38.487 -0.593 0.000 1.111 56 N HN 0.595 nan 8.380 nan 0.000 0.485 57 V N 0.878 120.587 119.914 -0.341 0.000 2.913 57 V HA -0.068 4.054 4.120 0.003 0.000 0.260 57 V C 1.213 177.261 176.094 -0.078 0.000 1.098 57 V CA 1.236 63.474 62.300 -0.103 0.000 1.121 57 V CB -0.244 31.580 31.823 0.003 0.000 0.714 57 V HN 0.358 nan 8.190 nan 0.000 0.487 58 D N 1.220 121.532 120.400 -0.147 0.000 2.178 58 D HA -0.108 4.534 4.640 0.003 0.000 0.201 58 D C 2.109 178.381 176.300 -0.047 0.000 0.980 58 D CA 1.851 55.826 54.000 -0.042 0.000 0.842 58 D CB -0.009 40.755 40.800 -0.060 0.000 0.948 58 D HN 0.725 nan 8.370 nan 0.000 0.472 59 E N -0.580 119.568 120.200 -0.088 0.000 2.489 59 E HA 0.136 4.488 4.350 0.003 0.000 0.204 59 E C -0.067 176.517 176.600 -0.027 0.000 1.006 59 E CA -0.045 56.326 56.400 -0.048 0.000 0.936 59 E CB 0.600 30.269 29.700 -0.052 0.000 1.002 59 E HN 0.085 nan 8.360 nan 0.000 0.488 60 N N 1.743 120.425 118.700 -0.029 0.000 2.791 60 N HA 0.096 4.838 4.740 0.003 0.000 0.265 60 N C -2.211 173.307 175.510 0.014 0.000 1.580 60 N CA -0.870 52.178 53.050 -0.003 0.000 0.809 60 N CB 1.544 40.028 38.487 -0.004 0.000 1.178 60 N HN 0.056 nan 8.380 nan 0.000 0.499 61 P HA -0.058 nan 4.420 nan 0.000 0.222 61 P C 0.810 178.122 177.300 0.020 0.000 1.153 61 P CA 0.978 64.090 63.100 0.019 0.000 0.798 61 P CB 0.814 32.521 31.700 0.011 0.000 0.796 62 E N -0.039 120.171 120.200 0.016 0.000 2.031 62 E HA -0.101 4.251 4.350 0.003 0.000 0.193 62 E C 2.073 178.683 176.600 0.018 0.000 0.994 62 E CA 1.705 58.112 56.400 0.013 0.000 0.800 62 E CB -0.682 29.028 29.700 0.016 0.000 0.752 62 E HN 0.236 nan 8.360 nan 0.000 0.447 63 T N 0.595 115.157 114.554 0.013 0.000 2.777 63 T HA -0.119 4.233 4.350 0.003 0.000 0.266 63 T C 2.050 176.864 174.700 0.189 0.000 1.040 63 T CA 1.644 63.751 62.100 0.010 0.000 1.141 63 T CB -0.434 68.264 68.868 -0.284 0.000 0.868 63 T HN 0.168 nan 8.240 nan 0.000 0.444 64 T N 1.570 116.216 114.554 0.154 0.000 2.684 64 T HA -0.138 4.214 4.350 0.003 0.000 0.267 64 T C 2.310 177.019 174.700 0.015 0.000 1.036 64 T CA 1.606 63.764 62.100 0.097 0.000 1.148 64 T CB -0.529 68.395 68.868 0.093 0.000 0.863 64 T HN 0.388 nan 8.240 nan 0.000 0.436 65 S N 0.472 116.182 115.700 0.015 0.000 2.383 65 S HA -0.153 4.319 4.470 0.003 0.000 0.227 65 S C 2.221 176.793 174.600 -0.047 0.000 1.026 65 S CA 1.454 59.644 58.200 -0.017 0.000 0.981 65 S CB -0.415 62.776 63.200 -0.015 0.000 0.818 65 S HN 0.553 nan 8.310 nan 0.000 0.472 66 Q N -0.854 118.911 119.800 -0.059 0.000 2.135 66 Q HA -0.126 4.216 4.340 0.003 0.000 0.204 66 Q C 0.821 176.589 176.000 -0.386 0.000 0.981 66 Q CA 1.557 57.236 55.803 -0.207 0.000 0.856 66 Q CB -0.177 28.412 28.738 -0.250 0.000 0.902 66 Q HN 0.693 nan 8.270 nan 0.000 0.425 67 F N -0.427 119.473 119.950 -0.083 0.000 2.692 67 F HA 0.284 4.813 4.527 0.003 0.000 0.303 67 F C 1.279 176.991 175.800 -0.147 0.000 1.114 67 F CA 0.461 58.397 58.000 -0.106 0.000 1.361 67 F CB 0.424 39.324 39.000 -0.166 0.000 1.063 67 F HN 0.172 nan 8.300 nan 0.000 0.550 68 G N 1.670 110.444 108.800 -0.044 0.000 2.356 68 G HA2 -0.294 3.668 3.960 0.003 0.000 0.296 68 G HA3 -0.294 3.668 3.960 0.003 0.000 0.296 68 G C 0.295 175.157 174.900 -0.063 0.000 1.022 68 G CA -0.319 44.751 45.100 -0.050 0.000 0.961 68 G HN 0.167 nan 8.290 nan 0.000 0.510 69 I N -0.342 120.160 120.570 -0.112 0.000 2.710 69 I HA 0.126 4.298 4.170 0.003 0.000 0.286 69 I C 1.640 177.714 176.117 -0.071 0.000 1.181 69 I CA 0.562 61.766 61.300 -0.159 0.000 1.430 69 I CB 0.935 38.761 38.000 -0.290 0.000 1.367 69 I HN 0.268 nan 8.210 nan 0.000 0.577 70 M N 3.575 123.147 119.600 -0.047 0.000 2.638 70 M HA 0.044 4.526 4.480 0.003 0.000 0.256 70 M C 0.304 176.616 176.300 0.019 0.000 1.282 70 M CA 0.374 55.668 55.300 -0.009 0.000 1.155 70 M CB 0.399 32.994 32.600 -0.007 0.000 1.345 70 M HN 0.715 nan 8.290 nan 0.000 0.523 71 S N 0.845 116.557 115.700 0.021 0.000 2.564 71 S HA 0.797 5.269 4.470 0.003 0.000 0.274 71 S C -0.741 173.893 174.600 0.055 0.000 1.124 71 S CA -1.079 57.155 58.200 0.057 0.000 0.869 71 S CB 2.168 65.402 63.200 0.056 0.000 1.105 71 S HN 0.312 nan 8.310 nan 0.000 0.472 72 I N -1.199 119.414 120.570 0.072 0.000 2.646 72 I HA 0.779 4.951 4.170 0.003 0.000 0.299 72 I C -2.858 173.265 176.117 0.009 0.000 1.036 72 I CA -2.659 58.665 61.300 0.040 0.000 1.074 72 I CB 2.238 40.234 38.000 -0.007 0.000 1.258 72 I HN 0.465 nan 8.210 nan 0.000 0.430 73 P HA 0.344 nan 4.420 nan 0.000 0.276 73 P C -0.782 176.579 177.300 0.102 0.000 1.244 73 P CA -0.079 63.066 63.100 0.074 0.000 0.801 73 P CB 1.401 33.139 31.700 0.064 0.000 1.006 74 T N 1.485 116.137 114.554 0.163 0.000 2.886 74 T HA 0.527 4.879 4.350 0.003 0.000 0.292 74 T C -0.413 174.430 174.700 0.240 0.000 1.012 74 T CA -0.413 61.776 62.100 0.149 0.000 0.982 74 T CB 0.761 69.670 68.868 0.069 0.000 1.018 74 T HN 0.201 nan 8.240 nan 0.000 0.451 75 L N 3.648 124.956 121.223 0.143 0.000 2.322 75 L HA 0.674 5.016 4.340 0.003 0.000 0.281 75 L C -0.725 176.203 176.870 0.097 0.000 1.014 75 L CA -0.809 54.104 54.840 0.121 0.000 0.815 75 L CB 1.503 43.572 42.059 0.017 0.000 1.247 75 L HN 0.487 nan 8.230 nan 0.000 0.421 76 I N 3.904 124.546 120.570 0.120 0.000 2.466 76 I HA 0.303 4.475 4.170 0.003 0.000 0.289 76 I C -0.943 175.093 176.117 -0.134 0.000 1.026 76 I CA -0.739 60.533 61.300 -0.046 0.000 1.078 76 I CB 2.479 40.423 38.000 -0.094 0.000 1.249 76 I HN 0.337 nan 8.210 nan 0.000 0.429 77 L N 6.929 128.030 121.223 -0.204 0.000 2.289 77 L HA 0.551 4.893 4.340 0.003 0.000 0.285 77 L C -1.353 175.348 176.870 -0.283 0.000 1.049 77 L CA 0.344 55.111 54.840 -0.123 0.000 0.804 77 L CB 0.634 42.662 42.059 -0.052 0.000 1.195 77 L HN 0.246 nan 8.230 nan 0.000 0.428 78 F N 4.367 124.337 119.950 0.034 0.000 2.469 78 F HA 0.624 5.152 4.527 0.003 0.000 0.332 78 F C 0.036 175.851 175.800 0.026 0.000 1.103 78 F CA -0.546 57.477 58.000 0.039 0.000 0.979 78 F CB 1.729 40.739 39.000 0.017 0.000 1.137 78 F HN 0.307 nan 8.300 nan 0.000 0.463 79 K N 0.858 121.384 120.400 0.209 0.000 2.513 79 K HA 0.501 4.823 4.320 0.003 0.000 0.251 79 K C 0.109 176.784 176.600 0.126 0.000 0.939 79 K CA -0.557 55.806 56.287 0.126 0.000 0.793 79 K CB 2.086 34.631 32.500 0.076 0.000 1.241 79 K HN 0.806 nan 8.250 nan 0.000 0.431 80 G N 1.398 110.253 108.800 0.092 0.000 2.225 80 G HA2 -0.258 3.704 3.960 0.003 0.000 0.267 80 G HA3 -0.258 3.704 3.960 0.003 0.000 0.267 80 G C 0.718 175.675 174.900 0.095 0.000 1.024 80 G CA 0.837 45.983 45.100 0.077 0.000 0.784 80 G HN 1.226 nan 8.290 nan 0.000 0.507 81 G N -1.197 107.668 108.800 0.109 0.000 2.155 81 G HA2 -0.207 3.755 3.960 0.003 0.000 0.257 81 G HA3 -0.207 3.755 3.960 0.003 0.000 0.257 81 G C 0.306 175.350 174.900 0.240 0.000 0.983 81 G CA 1.431 46.594 45.100 0.104 0.000 0.676 81 G HN 1.774 nan 8.290 nan 0.000 0.528 82 R N 0.368 121.062 120.500 0.323 0.000 2.686 82 R HA 0.610 4.952 4.340 0.003 0.000 0.286 82 R C -2.923 173.599 176.300 0.371 0.000 0.969 82 R CA -2.072 54.246 56.100 0.365 0.000 0.898 82 R CB 2.674 33.090 30.300 0.194 0.000 1.183 82 R HN 0.049 nan 8.270 nan 0.000 0.456 83 P HA 0.031 nan 4.420 nan 0.000 0.282 83 P C 0.482 177.712 177.300 -0.116 0.000 1.274 83 P CA -0.214 62.699 63.100 -0.310 0.000 0.770 83 P CB 1.449 33.032 31.700 -0.196 0.000 0.867 84 V N 0.766 120.593 119.914 -0.145 0.000 3.645 84 V HA 0.398 4.519 4.120 0.003 0.000 0.275 84 V C 0.543 176.597 176.094 -0.066 0.000 1.356 84 V CA 0.558 62.823 62.300 -0.058 0.000 1.051 84 V CB -0.525 31.288 31.823 -0.017 0.000 0.828 84 V HN 0.390 nan 8.190 nan 0.000 0.441 85 K N 1.428 121.761 120.400 -0.111 0.000 2.542 85 K HA 0.516 4.838 4.320 0.003 0.000 0.259 85 K C -1.491 175.054 176.600 -0.092 0.000 0.932 85 K CA -0.498 55.743 56.287 -0.076 0.000 0.820 85 K CB 2.153 34.622 32.500 -0.052 0.000 1.345 85 K HN 0.528 nan 8.250 nan 0.000 0.432 86 Q N 3.741 123.507 119.800 -0.057 0.000 2.340 86 Q HA 0.591 4.933 4.340 0.003 0.000 0.268 86 Q C -1.350 174.634 176.000 -0.026 0.000 1.031 86 Q CA -1.104 54.673 55.803 -0.044 0.000 0.804 86 Q CB 1.827 30.546 28.738 -0.032 0.000 1.286 86 Q HN 0.248 nan 8.270 nan 0.000 0.448 87 L N 1.807 123.021 121.223 -0.015 0.000 2.354 87 L HA 0.476 4.818 4.340 0.003 0.000 0.264 87 L C -0.300 176.573 176.870 0.006 0.000 1.008 87 L CA -1.023 53.810 54.840 -0.013 0.000 0.819 87 L CB 1.447 43.487 42.059 -0.031 0.000 1.339 87 L HN 0.693 nan 8.230 nan 0.000 0.420 88 I N 1.586 122.160 120.570 0.007 0.000 2.683 88 I HA 0.025 4.197 4.170 0.003 0.000 0.286 88 I C 1.525 177.667 176.117 0.041 0.000 1.175 88 I CA 0.659 61.976 61.300 0.028 0.000 1.429 88 I CB 0.723 38.736 38.000 0.021 0.000 1.371 88 I HN 0.880 nan 8.210 nan 0.000 0.569 89 G N 6.455 115.300 108.800 0.074 0.000 2.464 89 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 89 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 89 G C 0.443 175.423 174.900 0.132 0.000 1.138 89 G CA 0.273 45.422 45.100 0.082 0.000 0.793 89 G HN 0.548 nan 8.290 nan 0.000 0.539 90 Y N 1.556 121.847 120.300 -0.014 0.000 2.594 90 Y HA 0.610 5.162 4.550 0.003 0.000 0.342 90 Y C -0.261 175.626 175.900 -0.022 0.000 1.010 90 Y CA -1.854 56.236 58.100 -0.017 0.000 1.270 90 Y CB -0.148 38.310 38.460 -0.003 0.000 1.125 90 Y HN 0.132 nan 8.280 nan 0.000 0.513 91 Q N 7.304 127.120 119.800 0.027 0.000 2.340 91 Q HA 0.454 4.796 4.340 0.003 0.000 0.276 91 Q C -2.769 173.188 176.000 -0.072 0.000 1.048 91 Q CA -2.357 53.389 55.803 -0.095 0.000 0.832 91 Q CB 2.965 31.667 28.738 -0.060 0.000 1.373 91 Q HN 0.361 nan 8.270 nan 0.000 0.409 92 P HA -0.006 nan 4.420 nan 0.000 0.272 92 P C -0.177 177.119 177.300 -0.007 0.000 1.230 92 P CA -0.018 63.059 63.100 -0.039 0.000 0.788 92 P CB 0.965 32.637 31.700 -0.046 0.000 0.949 93 K N 1.421 121.841 120.400 0.034 0.000 2.074 93 K HA -0.230 4.092 4.320 0.003 0.000 0.209 93 K C 1.519 178.183 176.600 0.107 0.000 1.048 93 K CA 2.051 58.394 56.287 0.094 0.000 0.926 93 K CB -0.091 32.494 32.500 0.143 0.000 0.713 93 K HN 0.362 nan 8.250 nan 0.000 0.444 94 E N 0.400 120.641 120.200 0.069 0.000 2.153 94 E HA -0.185 4.167 4.350 0.003 0.000 0.194 94 E C 2.099 178.722 176.600 0.038 0.000 0.988 94 E CA 1.234 57.670 56.400 0.060 0.000 0.811 94 E CB -0.044 29.677 29.700 0.035 0.000 0.746 94 E HN 0.401 nan 8.360 nan 0.000 0.466 95 Q N -0.190 119.616 119.800 0.010 0.000 2.096 95 Q HA -0.054 4.288 4.340 0.003 0.000 0.197 95 Q C 2.085 178.077 176.000 -0.013 0.000 0.964 95 Q CA 0.593 56.391 55.803 -0.009 0.000 0.838 95 Q CB -0.066 28.651 28.738 -0.034 0.000 0.906 95 Q HN 0.210 nan 8.270 nan 0.000 0.444 96 L N 1.517 122.723 121.223 -0.028 0.000 2.042 96 L HA -0.208 4.134 4.340 0.003 0.000 0.210 96 L C 1.709 178.583 176.870 0.006 0.000 1.076 96 L CA 1.893 56.684 54.840 -0.081 0.000 0.749 96 L CB -0.349 41.575 42.059 -0.227 0.000 0.893 96 L HN 0.171 nan 8.230 nan 0.000 0.432 97 E N -0.640 119.628 120.200 0.113 0.000 2.110 97 E HA -0.204 4.147 4.350 0.003 0.000 0.193 97 E C 2.159 178.792 176.600 0.054 0.000 0.988 97 E CA 1.106 57.595 56.400 0.148 0.000 0.804 97 E CB -0.299 29.503 29.700 0.169 0.000 0.745 97 E HN 0.657 nan 8.360 nan 0.000 0.458 98 A N 0.992 123.832 122.820 0.033 0.000 1.898 98 A HA -0.239 4.083 4.320 0.003 0.000 0.216 98 A C 2.133 179.720 177.584 0.005 0.000 1.181 98 A CA 1.452 53.497 52.037 0.014 0.000 0.620 98 A CB -0.382 18.623 19.000 0.008 0.000 0.819 98 A HN 0.091 nan 8.150 nan 0.000 0.442 99 Q N -0.407 119.392 119.800 -0.002 0.000 2.170 99 Q HA 0.034 4.376 4.340 0.003 0.000 0.203 99 Q C 1.243 177.240 176.000 -0.006 0.000 0.976 99 Q CA 1.271 57.067 55.803 -0.011 0.000 0.858 99 Q CB -0.288 28.434 28.738 -0.027 0.000 0.907 99 Q HN 0.635 nan 8.270 nan 0.000 0.433 100 L N -0.580 120.648 121.223 0.008 0.000 2.791 100 L HA 0.351 4.693 4.340 0.003 0.000 0.239 100 L C 1.521 178.394 176.870 0.004 0.000 1.203 100 L CA 0.156 55.008 54.840 0.020 0.000 1.002 100 L CB -0.128 41.975 42.059 0.073 0.000 1.295 100 L HN 0.132 nan 8.230 nan 0.000 0.504 101 A N 0.560 123.379 122.820 -0.002 0.000 1.927 101 A HA -0.309 4.013 4.320 0.003 0.000 0.220 101 A C 2.031 179.607 177.584 -0.013 0.000 1.185 101 A CA 2.424 54.455 52.037 -0.011 0.000 0.639 101 A CB -0.348 18.650 19.000 -0.004 0.000 0.820 101 A HN 0.476 nan 8.150 nan 0.000 0.451 102 D N -0.297 120.099 120.400 -0.006 0.000 2.084 102 D HA -0.113 4.529 4.640 0.003 0.000 0.194 102 D C 1.818 178.115 176.300 -0.005 0.000 0.990 102 D CA 1.771 55.769 54.000 -0.004 0.000 0.826 102 D CB -0.312 40.487 40.800 -0.000 0.000 0.971 102 D HN 0.186 nan 8.370 nan 0.000 0.453 103 V N 0.747 120.660 119.914 -0.002 0.000 2.759 103 V HA -0.130 3.992 4.120 0.003 0.000 0.256 103 V C 2.440 178.521 176.094 -0.020 0.000 1.080 103 V CA 0.887 63.187 62.300 0.000 0.000 1.101 103 V CB -0.390 31.444 31.823 0.018 0.000 0.698 103 V HN 0.289 nan 8.190 nan 0.000 0.477 104 L N -0.547 120.649 121.223 -0.046 0.000 2.509 104 L HA 0.103 4.445 4.340 0.003 0.000 0.222 104 L C 1.454 178.298 176.870 -0.045 0.000 1.123 104 L CA 0.338 55.123 54.840 -0.091 0.000 0.856 104 L CB -0.095 41.849 42.059 -0.191 0.000 0.985 104 L HN 0.442 nan 8.230 nan 0.000 0.456 105 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 105 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 105 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 105 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481