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 1is8_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 P HA 0.042 nan 4.420 nan 0.000 0.227 2 P C -0.299 176.986 177.300 -0.026 0.000 1.161 2 P CA 1.089 64.125 63.100 -0.107 0.000 0.788 2 P CB 0.358 31.969 31.700 -0.148 0.000 0.822 3 Y N -0.205 120.257 120.300 0.271 0.000 2.361 3 Y HA 0.500 5.050 4.550 -0.000 0.000 0.332 3 Y C 0.338 176.351 175.900 0.188 0.000 1.101 3 Y CA -0.969 57.292 58.100 0.268 0.000 1.137 3 Y CB 1.362 39.937 38.460 0.191 0.000 1.207 3 Y HN -0.231 nan 8.280 nan 0.000 0.463 4 L N 3.423 124.841 121.223 0.324 0.000 2.409 4 L HA 0.635 4.975 4.340 -0.000 0.000 0.262 4 L C -1.646 175.300 176.870 0.128 0.000 0.992 4 L CA -0.665 54.238 54.840 0.104 0.000 0.817 4 L CB 2.092 44.030 42.059 -0.201 0.000 1.350 4 L HN 0.519 nan 8.230 nan 0.000 0.411 5 L N 5.393 126.669 121.223 0.089 0.000 2.406 5 L HA 0.673 5.013 4.340 -0.000 0.000 0.272 5 L C -0.691 176.245 176.870 0.111 0.000 0.980 5 L CA -0.542 54.367 54.840 0.114 0.000 0.831 5 L CB 1.793 43.909 42.059 0.095 0.000 1.253 5 L HN 0.582 nan 8.230 nan 0.000 0.406 6 I N 0.640 121.313 120.570 0.171 0.000 2.892 6 I HA 0.959 5.129 4.170 -0.000 0.000 0.306 6 I C -0.334 175.974 176.117 0.319 0.000 1.078 6 I CA -0.372 61.036 61.300 0.181 0.000 1.032 6 I CB 2.467 40.523 38.000 0.093 0.000 1.229 6 I HN 0.631 nan 8.210 nan 0.000 0.435 7 S N 1.783 117.657 115.700 0.290 0.000 2.615 7 S HA 0.769 5.239 4.470 -0.000 0.000 0.269 7 S C -0.781 173.991 174.600 0.288 0.000 1.161 7 S CA -0.567 57.835 58.200 0.336 0.000 0.817 7 S CB 1.835 65.142 63.200 0.178 0.000 1.131 7 S HN 1.045 nan 8.310 nan 0.000 0.467 8 T N -0.046 114.675 114.554 0.279 0.000 2.821 8 T HA 0.583 4.933 4.350 -0.000 0.000 0.306 8 T C -2.010 172.768 174.700 0.129 0.000 1.313 8 T CA -0.438 61.782 62.100 0.200 0.000 1.012 8 T CB 1.951 70.962 68.868 0.238 0.000 1.298 8 T HN 0.749 nan 8.240 nan 0.000 0.502 9 Q N 1.729 121.583 119.800 0.089 0.000 2.399 9 Q HA 0.650 4.989 4.340 -0.000 0.000 0.276 9 Q C 0.785 176.813 176.000 0.045 0.000 1.098 9 Q CA -0.843 54.992 55.803 0.054 0.000 0.827 9 Q CB 2.409 31.169 28.738 0.036 0.000 1.386 9 Q HN 0.792 nan 8.270 nan 0.000 0.443 10 I N -1.671 118.917 120.570 0.030 0.000 4.352 10 I HA -0.425 3.745 4.170 -0.000 0.000 0.074 10 I C 0.253 176.389 176.117 0.032 0.000 0.580 10 I CA 1.573 62.888 61.300 0.024 0.000 1.060 10 I CB -0.698 37.313 38.000 0.020 0.000 0.947 10 I HN 0.550 nan 8.210 nan 0.000 0.174 11 R N 0.686 121.214 120.500 0.046 0.000 2.621 11 R HA 0.507 4.847 4.340 -0.000 0.000 0.284 11 R C 0.391 176.741 176.300 0.082 0.000 0.998 11 R CA -0.353 55.779 56.100 0.054 0.000 0.895 11 R CB 1.706 32.031 30.300 0.042 0.000 1.195 11 R HN 0.434 nan 8.270 nan 0.000 0.450 12 M N 0.430 120.089 119.600 0.099 0.000 2.476 12 M HA 0.098 4.578 4.480 -0.000 0.000 0.262 12 M C 0.757 177.120 176.300 0.105 0.000 1.111 12 M CA 1.076 56.465 55.300 0.148 0.000 1.127 12 M CB 0.156 32.875 32.600 0.200 0.000 1.376 12 M HN 0.255 nan 8.290 nan 0.000 0.465 13 E N 1.498 121.740 120.200 0.071 0.000 2.494 13 E HA 0.174 4.523 4.350 -0.000 0.000 0.193 13 E C 0.250 176.872 176.600 0.037 0.000 1.074 13 E CA 0.122 56.551 56.400 0.047 0.000 0.867 13 E CB 0.062 29.785 29.700 0.038 0.000 0.924 13 E HN 0.402 nan 8.360 nan 0.000 0.502 14 V N -0.399 119.541 119.914 0.045 0.000 3.049 14 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 14 V C 0.094 176.216 176.094 0.047 0.000 1.148 14 V CA -0.315 62.008 62.300 0.038 0.000 0.990 14 V CB 1.976 33.820 31.823 0.034 0.000 1.039 14 V HN 0.186 nan 8.190 nan 0.000 0.430 15 G N 3.815 112.642 108.800 0.045 0.000 2.508 15 G HA2 0.583 4.543 3.960 -0.000 0.000 0.278 15 G HA3 0.583 4.543 3.960 -0.000 0.000 0.278 15 G C -2.433 172.502 174.900 0.058 0.000 1.389 15 G CA -0.896 44.239 45.100 0.060 0.000 1.050 15 G HN 0.714 nan 8.290 nan 0.000 0.522 16 P HA 0.276 nan 4.420 nan 0.000 0.274 16 P C -0.784 176.584 177.300 0.114 0.000 1.256 16 P CA 0.003 63.170 63.100 0.111 0.000 0.795 16 P CB 1.078 32.844 31.700 0.111 0.000 1.038 17 T N 2.111 116.749 114.554 0.139 0.000 2.840 17 T HA 0.347 4.697 4.350 -0.000 0.000 0.287 17 T C 0.167 174.964 174.700 0.162 0.000 0.991 17 T CA -0.496 61.679 62.100 0.124 0.000 0.964 17 T CB 0.463 69.364 68.868 0.055 0.000 0.954 17 T HN 0.222 nan 8.240 nan 0.000 0.438 18 M N 3.785 123.488 119.600 0.171 0.000 2.188 18 M HA 0.182 4.661 4.480 -0.000 0.000 0.354 18 M C 1.248 177.641 176.300 0.155 0.000 1.342 18 M CA -0.212 55.204 55.300 0.193 0.000 1.117 18 M CB 0.507 33.214 32.600 0.177 0.000 1.670 18 M HN 0.565 nan 8.290 nan 0.000 0.466 19 V N 0.361 120.368 119.914 0.155 0.000 3.432 19 V HA 0.689 4.809 4.120 -0.000 0.000 0.298 19 V C 0.475 176.617 176.094 0.081 0.000 1.464 19 V CA 0.382 62.729 62.300 0.079 0.000 1.046 19 V CB 0.235 32.067 31.823 0.014 0.000 0.887 19 V HN 0.902 nan 8.190 nan 0.000 0.441 20 G N 0.431 109.346 108.800 0.191 0.000 2.547 20 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 20 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 20 G C -2.021 173.093 174.900 0.357 0.000 1.471 20 G CA 0.001 45.234 45.100 0.222 0.000 0.798 20 G HN 0.340 nan 8.290 nan 0.000 0.504 21 D N -1.114 119.475 120.400 0.314 0.000 2.592 21 D HA 0.273 4.913 4.640 -0.000 0.000 0.259 21 D C 0.785 177.268 176.300 0.304 0.000 1.144 21 D CA -0.547 53.619 54.000 0.277 0.000 1.080 21 D CB 2.243 43.143 40.800 0.165 0.000 1.225 21 D HN 0.492 nan 8.370 nan 0.000 0.619 22 E N -0.880 119.400 120.200 0.134 0.000 2.219 22 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 22 E C 0.540 177.093 176.600 -0.078 0.000 0.998 22 E CA 1.196 57.579 56.400 -0.028 0.000 0.818 22 E CB 0.010 29.601 29.700 -0.183 0.000 0.741 22 E HN 0.376 nan 8.360 nan 0.000 0.477 23 H N -0.170 119.011 119.070 0.186 0.000 2.524 23 H HA 0.296 4.852 4.556 -0.000 0.000 0.299 23 H C -0.175 175.220 175.328 0.111 0.000 1.074 23 H CA -0.145 55.981 56.048 0.129 0.000 1.115 23 H CB 0.335 30.155 29.762 0.096 0.000 1.522 23 H HN -0.063 nan 8.280 nan 0.000 0.543 24 S N 0.870 116.692 115.700 0.204 0.000 2.617 24 S HA -0.012 4.458 4.470 -0.000 0.000 0.269 24 S C 0.457 175.042 174.600 -0.024 0.000 1.292 24 S CA -0.660 57.577 58.200 0.062 0.000 1.010 24 S CB 1.470 64.646 63.200 -0.040 0.000 0.944 24 S HN 0.364 nan 8.310 nan 0.000 0.536 25 D N 1.688 122.058 120.400 -0.051 0.000 2.389 25 D HA 0.081 4.721 4.640 -0.000 0.000 0.263 25 D C -1.693 174.522 176.300 -0.141 0.000 1.255 25 D CA -1.558 52.410 54.000 -0.053 0.000 0.914 25 D CB 0.959 41.750 40.800 -0.016 0.000 1.116 25 D HN 0.073 nan 8.370 nan 0.000 0.502 26 P HA -0.144 nan 4.420 nan 0.000 0.216 26 P C 0.889 178.126 177.300 -0.106 0.000 1.150 26 P CA 1.178 64.209 63.100 -0.114 0.000 0.843 26 P CB 0.330 32.016 31.700 -0.024 0.000 0.787 27 E N -0.869 119.291 120.200 -0.067 0.000 2.047 27 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 27 E C 1.921 178.483 176.600 -0.063 0.000 0.987 27 E CA 0.760 57.131 56.400 -0.049 0.000 0.799 27 E CB -0.812 28.873 29.700 -0.024 0.000 0.752 27 E HN 0.111 nan 8.360 nan 0.000 0.449 28 L N 1.019 122.201 121.223 -0.069 0.000 2.042 28 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 28 L C 2.161 178.951 176.870 -0.134 0.000 1.076 28 L CA 1.690 56.487 54.840 -0.072 0.000 0.749 28 L CB -0.346 41.680 42.059 -0.056 0.000 0.893 28 L HN 0.122 nan 8.230 nan 0.000 0.432 29 M N -0.967 118.497 119.600 -0.227 0.000 2.108 29 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 29 M C 2.295 178.498 176.300 -0.161 0.000 1.066 29 M CA 1.695 56.813 55.300 -0.302 0.000 1.107 29 M CB -1.375 30.808 32.600 -0.694 0.000 1.356 29 M HN 0.512 nan 8.290 nan 0.000 0.406 30 Q N 0.208 119.937 119.800 -0.118 0.000 2.079 30 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 30 Q C 2.010 177.979 176.000 -0.053 0.000 0.974 30 Q CA 1.335 57.101 55.803 -0.063 0.000 0.840 30 Q CB 0.048 28.760 28.738 -0.044 0.000 0.898 30 Q HN 0.576 nan 8.270 nan 0.000 0.430 31 Q N -0.054 119.714 119.800 -0.053 0.000 2.181 31 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 31 Q C 1.969 177.943 176.000 -0.044 0.000 0.980 31 Q CA 1.109 56.889 55.803 -0.039 0.000 0.862 31 Q CB 0.028 28.749 28.738 -0.028 0.000 0.905 31 Q HN 0.423 nan 8.270 nan 0.000 0.429 32 L N -1.151 120.035 121.223 -0.062 0.000 2.492 32 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 32 L C 1.125 177.961 176.870 -0.056 0.000 1.132 32 L CA 0.423 55.225 54.840 -0.063 0.000 0.850 32 L CB -0.079 41.931 42.059 -0.082 0.000 0.966 32 L HN 0.411 nan 8.230 nan 0.000 0.454 33 G N 0.678 109.445 108.800 -0.055 0.000 2.160 33 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 33 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 33 G C 0.341 175.199 174.900 -0.070 0.000 1.022 33 G CA 0.101 45.170 45.100 -0.052 0.000 0.741 33 G HN 0.492 nan 8.290 nan 0.000 0.508 34 A N -0.277 122.504 122.820 -0.066 0.000 2.407 34 A HA 0.761 5.081 4.320 -0.000 0.000 0.248 34 A C 0.822 178.362 177.584 -0.074 0.000 1.082 34 A CA 0.855 52.849 52.037 -0.073 0.000 0.785 34 A CB 0.613 19.620 19.000 0.012 0.000 1.020 34 A HN 1.066 nan 8.150 nan 0.000 0.489 35 S N 0.411 115.926 115.700 -0.309 0.000 2.593 35 S HA 0.528 4.997 4.470 -0.000 0.000 0.297 35 S C -0.073 174.406 174.600 -0.203 0.000 1.112 35 S CA -0.693 57.312 58.200 -0.325 0.000 1.043 35 S CB 1.389 64.207 63.200 -0.637 0.000 1.054 35 S HN 0.713 nan 8.310 nan 0.000 0.516 36 K N 1.264 121.594 120.400 -0.117 0.000 2.208 36 K HA 0.677 4.996 4.320 -0.000 0.000 0.247 36 K C -0.610 175.998 176.600 0.014 0.000 0.953 36 K CA -0.797 55.351 56.287 -0.232 0.000 0.837 36 K CB 0.977 33.210 32.500 -0.445 0.000 1.131 36 K HN 0.841 nan 8.250 nan 0.000 0.431 37 R N 1.256 121.796 120.500 0.067 0.000 2.765 37 R HA 0.277 4.616 4.340 -0.000 0.000 0.277 37 R C -1.931 174.325 176.300 -0.074 0.000 1.028 37 R CA -1.102 55.046 56.100 0.080 0.000 0.860 37 R CB 0.935 31.300 30.300 0.107 0.000 1.270 37 R HN 0.596 nan 8.270 nan 0.000 0.484 38 R N 2.393 122.737 120.500 -0.261 0.000 2.422 38 R HA 0.327 4.667 4.340 -0.000 0.000 0.307 38 R C -1.043 175.021 176.300 -0.393 0.000 1.004 38 R CA -0.629 55.141 56.100 -0.550 0.000 0.882 38 R CB 1.875 31.579 30.300 -0.994 0.000 1.164 38 R HN 0.463 nan 8.270 nan 0.000 0.489 39 V N 5.556 125.241 119.914 -0.382 0.000 2.617 39 V HA -0.049 4.071 4.120 -0.000 0.000 0.304 39 V C 1.246 177.181 176.094 -0.265 0.000 1.040 39 V CA 0.062 62.194 62.300 -0.279 0.000 1.149 39 V CB 0.636 32.306 31.823 -0.255 0.000 0.914 39 V HN 0.749 nan 8.190 nan 0.000 0.487 40 L N 4.968 126.081 121.223 -0.184 0.000 2.615 40 L HA 0.216 4.555 4.340 -0.000 0.000 0.284 40 L C 1.388 178.173 176.870 -0.141 0.000 1.237 40 L CA 1.516 56.267 54.840 -0.148 0.000 0.905 40 L CB 0.010 42.007 42.059 -0.103 0.000 1.149 40 L HN 1.071 nan 8.230 nan 0.000 0.499 41 G N 3.075 111.797 108.800 -0.131 0.000 2.284 41 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.230 41 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.230 41 G C 0.339 175.169 174.900 -0.116 0.000 1.021 41 G CA 0.189 45.229 45.100 -0.100 0.000 0.619 41 G HN 0.676 nan 8.290 nan 0.000 0.510 42 N N 0.861 119.434 118.700 -0.211 0.000 2.524 42 N HA 0.417 5.156 4.740 -0.000 0.000 0.283 42 N C 0.541 175.881 175.510 -0.283 0.000 1.142 42 N CA 0.190 53.070 53.050 -0.283 0.000 0.984 42 N CB 0.300 38.384 38.487 -0.671 0.000 1.155 42 N HN 0.630 nan 8.380 nan 0.000 0.467 43 N N 1.281 119.936 118.700 -0.075 0.000 2.451 43 N HA 0.152 4.892 4.740 -0.000 0.000 0.264 43 N C -1.227 174.352 175.510 0.115 0.000 1.167 43 N CA -0.441 52.613 53.050 0.006 0.000 0.898 43 N CB -0.059 38.486 38.487 0.096 0.000 1.176 43 N HN 0.351 nan 8.380 nan 0.000 0.507 44 F N -3.229 116.642 119.950 -0.133 0.000 2.693 44 F HA 0.500 5.026 4.527 -0.001 0.000 0.309 44 F C -1.644 174.045 175.800 -0.185 0.000 1.129 44 F CA -1.727 56.220 58.000 -0.088 0.000 0.948 44 F CB 0.670 39.657 39.000 -0.023 0.000 1.315 44 F HN -0.270 nan 8.300 nan 0.000 0.447 45 Y N 1.053 121.373 120.300 0.034 0.000 2.376 45 Y HA 0.543 5.093 4.550 -0.000 0.000 0.325 45 Y C 0.033 175.959 175.900 0.044 0.000 1.199 45 Y CA -0.395 57.654 58.100 -0.085 0.000 1.206 45 Y CB 1.510 39.882 38.460 -0.146 0.000 1.229 45 Y HN 0.709 nan 8.280 nan 0.000 0.480 46 E N 0.816 121.082 120.200 0.110 0.000 2.331 46 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 46 E C -2.193 174.450 176.600 0.071 0.000 0.895 46 E CA -0.976 55.523 56.400 0.165 0.000 0.753 46 E CB 1.553 31.395 29.700 0.235 0.000 1.216 46 E HN 0.549 nan 8.360 nan 0.000 0.434 47 Y N 1.798 122.214 120.300 0.193 0.000 2.328 47 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 47 Y C -0.481 175.525 175.900 0.176 0.000 1.008 47 Y CA -0.482 57.695 58.100 0.128 0.000 1.129 47 Y CB 1.156 39.645 38.460 0.050 0.000 1.185 47 Y HN 0.543 nan 8.280 nan 0.000 0.476 48 Y N 0.149 120.553 120.300 0.174 0.000 2.634 48 Y HA 0.912 5.462 4.550 -0.000 0.000 0.340 48 Y C -1.844 174.108 175.900 0.086 0.000 1.058 48 Y CA -1.569 56.597 58.100 0.110 0.000 1.081 48 Y CB 1.122 39.626 38.460 0.073 0.000 1.295 48 Y HN 0.313 nan 8.280 nan 0.000 0.487 49 V N 1.430 121.435 119.914 0.152 0.000 3.049 49 V HA 0.267 4.386 4.120 -0.000 0.000 0.309 49 V C -0.447 175.738 176.094 0.152 0.000 1.148 49 V CA -0.968 61.356 62.300 0.040 0.000 0.990 49 V CB 2.367 34.196 31.823 0.010 0.000 1.039 49 V HN 0.950 nan 8.190 nan 0.000 0.430 50 N N 1.200 119.961 118.700 0.101 0.000 2.398 50 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 50 N C 0.119 175.665 175.510 0.061 0.000 1.122 50 N CA 0.164 53.280 53.050 0.110 0.000 0.866 50 N CB 0.239 38.783 38.487 0.096 0.000 0.970 50 N HN 0.659 nan 8.380 nan 0.000 0.462 51 D N 1.696 122.116 120.400 0.034 0.000 2.357 51 D HA 0.173 4.813 4.640 -0.000 0.000 0.242 51 D C -2.235 174.068 176.300 0.005 0.000 1.153 51 D CA -1.015 52.990 54.000 0.008 0.000 0.918 51 D CB 0.671 41.462 40.800 -0.015 0.000 1.181 51 D HN 0.020 nan 8.370 nan 0.000 0.435 52 P HA 0.105 nan 4.420 nan 0.000 0.274 52 P C -1.757 175.500 177.300 -0.072 0.000 1.231 52 P CA -1.112 61.979 63.100 -0.015 0.000 0.790 52 P CB 0.353 32.047 31.700 -0.010 0.000 0.951 53 P HA -0.209 nan 4.420 nan 0.000 0.217 53 P C 1.500 178.579 177.300 -0.368 0.000 1.148 53 P CA 1.600 64.511 63.100 -0.315 0.000 0.828 53 P CB 0.172 31.568 31.700 -0.507 0.000 0.783 54 R N -0.451 119.909 120.500 -0.233 0.000 2.083 54 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 54 R C 2.380 178.589 176.300 -0.151 0.000 1.137 54 R CA 1.496 57.486 56.100 -0.183 0.000 0.951 54 R CB -0.587 29.662 30.300 -0.085 0.000 0.851 54 R HN 0.087 nan 8.270 nan 0.000 0.434 55 I N 0.566 121.069 120.570 -0.110 0.000 2.163 55 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 55 I C 2.418 178.474 176.117 -0.102 0.000 1.085 55 I CA 1.262 62.512 61.300 -0.083 0.000 1.347 55 I CB -1.066 36.900 38.000 -0.057 0.000 1.044 55 I HN 0.058 nan 8.210 nan 0.000 0.408 56 V N 0.886 120.720 119.914 -0.134 0.000 2.407 56 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 56 V C 2.594 178.587 176.094 -0.168 0.000 1.055 56 V CA 1.278 63.493 62.300 -0.142 0.000 1.049 56 V CB -0.559 31.173 31.823 -0.153 0.000 0.662 56 V HN 0.336 nan 8.190 nan 0.000 0.455 57 L N -0.326 120.760 121.223 -0.229 0.000 2.056 57 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 57 L C 2.416 179.222 176.870 -0.107 0.000 1.078 57 L CA 1.525 56.238 54.840 -0.213 0.000 0.749 57 L CB -0.707 41.171 42.059 -0.301 0.000 0.901 57 L HN 0.334 nan 8.230 nan 0.000 0.433 58 D N 0.317 120.662 120.400 -0.091 0.000 2.097 58 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 58 D C 2.191 178.472 176.300 -0.032 0.000 0.989 58 D CA 1.185 55.156 54.000 -0.049 0.000 0.827 58 D CB -0.069 40.704 40.800 -0.044 0.000 0.966 58 D HN 0.230 nan 8.370 nan 0.000 0.456 59 K N 0.020 120.394 120.400 -0.043 0.000 2.063 59 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 59 K C 2.006 178.605 176.600 -0.002 0.000 1.048 59 K CA 0.555 56.826 56.287 -0.027 0.000 0.928 59 K CB -0.139 32.335 32.500 -0.042 0.000 0.713 59 K HN 0.040 nan 8.250 nan 0.000 0.442 60 L N 1.457 122.670 121.223 -0.016 0.000 2.141 60 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 60 L C 2.328 179.300 176.870 0.170 0.000 1.094 60 L CA 1.623 56.489 54.840 0.045 0.000 0.763 60 L CB -0.616 41.396 42.059 -0.079 0.000 0.908 60 L HN 0.232 nan 8.230 nan 0.000 0.437 61 E N -1.300 118.950 120.200 0.082 0.000 2.077 61 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 61 E C 2.324 178.955 176.600 0.051 0.000 0.989 61 E CA 1.638 58.081 56.400 0.073 0.000 0.800 61 E CB -0.148 29.570 29.700 0.031 0.000 0.746 61 E HN 0.515 nan 8.360 nan 0.000 0.452 62 C N 0.666 119.989 119.300 0.038 0.000 2.411 62 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 62 C C 2.243 177.247 174.990 0.024 0.000 1.288 62 C CA 0.712 59.742 59.018 0.019 0.000 1.764 62 C CB -1.058 26.688 27.740 0.011 0.000 1.974 62 C HN 0.337 nan 8.230 nan 0.000 0.498 63 R N 0.357 120.904 120.500 0.078 0.000 2.335 63 R HA 0.275 4.614 4.340 -0.000 0.000 0.223 63 R C 1.459 177.722 176.300 -0.061 0.000 0.940 63 R CA 0.681 56.826 56.100 0.075 0.000 1.086 63 R CB -0.498 29.931 30.300 0.215 0.000 1.073 63 R HN 0.547 nan 8.270 nan 0.000 0.504 64 G N -0.783 107.970 108.800 -0.077 0.000 2.141 64 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 64 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 64 G C -0.134 174.555 174.900 -0.352 0.000 0.982 64 G CA -0.449 44.513 45.100 -0.232 0.000 0.662 64 G HN 0.225 nan 8.290 nan 0.000 0.527 65 F N 0.156 120.066 119.950 -0.066 0.000 2.397 65 F HA 0.783 5.310 4.527 -0.000 0.000 0.331 65 F C 0.866 176.652 175.800 -0.024 0.000 1.090 65 F CA -0.727 57.237 58.000 -0.059 0.000 1.065 65 F CB 1.396 40.373 39.000 -0.040 0.000 1.184 65 F HN 0.094 nan 8.300 nan 0.000 0.499 66 R N 1.140 121.754 120.500 0.190 0.000 2.686 66 R HA 0.622 4.961 4.340 -0.000 0.000 0.283 66 R C -1.786 174.626 176.300 0.186 0.000 0.978 66 R CA -0.784 55.402 56.100 0.144 0.000 0.897 66 R CB 1.934 32.293 30.300 0.098 0.000 1.192 66 R HN 0.526 nan 8.270 nan 0.000 0.457 67 V N 6.379 126.392 119.914 0.165 0.000 2.479 67 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 67 V C 1.245 177.452 176.094 0.188 0.000 1.031 67 V CA 0.379 62.802 62.300 0.205 0.000 1.038 67 V CB 1.083 33.043 31.823 0.229 0.000 0.981 67 V HN 0.794 nan 8.190 nan 0.000 0.478 68 L N 3.401 124.746 121.223 0.204 0.000 2.357 68 L HA 0.253 4.593 4.340 -0.000 0.000 0.211 68 L C 0.969 177.914 176.870 0.125 0.000 1.075 68 L CA 0.750 55.688 54.840 0.163 0.000 0.830 68 L CB 0.462 42.636 42.059 0.191 0.000 0.996 68 L HN 0.681 nan 8.230 nan 0.000 0.467 69 S N -0.523 115.256 115.700 0.132 0.000 2.547 69 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 69 S C -1.336 173.284 174.600 0.032 0.000 1.150 69 S CA -0.577 57.664 58.200 0.068 0.000 0.850 69 S CB 1.862 65.084 63.200 0.037 0.000 1.118 69 S HN 0.090 nan 8.310 nan 0.000 0.461 70 M N 3.307 122.865 119.600 -0.070 0.000 2.386 70 M HA 0.644 5.124 4.480 -0.000 0.000 0.293 70 M C -1.442 174.698 176.300 -0.267 0.000 1.120 70 M CA -0.077 55.044 55.300 -0.298 0.000 0.909 70 M CB 2.054 34.417 32.600 -0.395 0.000 1.661 70 M HN 0.700 nan 8.290 nan 0.000 0.452 71 T N 2.324 116.679 114.554 -0.330 0.000 2.853 71 T HA 0.746 5.095 4.350 -0.000 0.000 0.311 71 T C -0.913 173.643 174.700 -0.240 0.000 1.307 71 T CA -0.329 61.636 62.100 -0.224 0.000 1.019 71 T CB 1.784 70.570 68.868 -0.137 0.000 1.264 71 T HN 0.916 nan 8.240 nan 0.000 0.497 72 G N 0.630 109.329 108.800 -0.169 0.000 2.389 72 G HA2 0.656 4.616 3.960 -0.000 0.000 0.328 72 G HA3 0.656 4.616 3.960 -0.000 0.000 0.328 72 G C -1.195 173.648 174.900 -0.095 0.000 1.133 72 G CA -0.510 44.507 45.100 -0.138 0.000 0.891 72 G HN 0.946 nan 8.290 nan 0.000 0.485 73 V N 2.462 122.329 119.914 -0.077 0.000 2.624 73 V HA 0.661 4.781 4.120 -0.000 0.000 0.294 73 V C 0.678 176.748 176.094 -0.040 0.000 1.077 73 V CA 1.195 63.462 62.300 -0.054 0.000 0.905 73 V CB 0.824 32.616 31.823 -0.052 0.000 1.025 73 V HN 2.371 nan 8.190 nan 0.000 0.440 74 G N 6.214 114.995 108.800 -0.031 0.000 2.556 74 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.283 74 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.283 74 G C 0.287 175.174 174.900 -0.021 0.000 1.177 74 G CA 0.648 45.735 45.100 -0.022 0.000 0.978 74 G HN 0.947 nan 8.290 nan 0.000 0.554 75 Q N 1.403 121.195 119.800 -0.014 0.000 2.201 75 Q HA 0.281 4.621 4.340 -0.000 0.000 0.217 75 Q C 0.233 176.229 176.000 -0.006 0.000 0.860 75 Q CA 0.554 56.351 55.803 -0.009 0.000 0.984 75 Q CB 0.512 29.249 28.738 -0.002 0.000 1.095 75 Q HN 0.517 nan 8.270 nan 0.000 0.477 76 T N 1.186 115.730 114.554 -0.017 0.000 2.779 76 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 76 T C -0.704 173.959 174.700 -0.062 0.000 0.987 76 T CA -0.489 61.602 62.100 -0.015 0.000 0.966 76 T CB 1.343 70.209 68.868 -0.004 0.000 0.933 76 T HN 0.017 nan 8.240 nan 0.000 0.442 77 L N 5.363 126.540 121.223 -0.077 0.000 2.287 77 L HA 0.683 5.022 4.340 -0.000 0.000 0.287 77 L C -0.885 175.791 176.870 -0.322 0.000 1.022 77 L CA -0.412 54.273 54.840 -0.258 0.000 0.814 77 L CB 0.947 42.845 42.059 -0.268 0.000 1.217 77 L HN 0.444 nan 8.230 nan 0.000 0.420 78 V N 4.428 124.090 119.914 -0.419 0.000 2.715 78 V HA 0.533 4.653 4.120 -0.000 0.000 0.310 78 V C -0.807 175.061 176.094 -0.378 0.000 1.054 78 V CA -0.733 61.431 62.300 -0.227 0.000 0.928 78 V CB 2.063 33.831 31.823 -0.091 0.000 1.007 78 V HN 0.675 nan 8.190 nan 0.000 0.437 79 W N 1.908 123.223 121.300 0.026 0.000 2.702 79 W HA 0.497 5.157 4.660 -0.000 0.000 0.331 79 W C -0.689 175.859 176.519 0.047 0.000 1.049 79 W CA -0.699 56.666 57.345 0.035 0.000 1.230 79 W CB 1.975 31.453 29.460 0.030 0.000 1.408 79 W HN 0.602 nan 8.180 nan 0.000 0.492 80 C N 6.002 125.457 119.300 0.259 0.000 2.271 80 C HA 0.709 5.168 4.460 -0.000 0.000 0.323 80 C C -0.337 174.824 174.990 0.286 0.000 1.245 80 C CA -0.251 58.905 59.018 0.230 0.000 1.548 80 C CB -1.210 26.625 27.740 0.158 0.000 2.214 80 C HN 0.494 nan 8.230 nan 0.000 0.477 81 L N 5.126 126.523 121.223 0.291 0.000 2.334 81 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 81 L C -0.102 177.012 176.870 0.406 0.000 1.020 81 L CA -0.240 54.782 54.840 0.305 0.000 0.812 81 L CB 1.234 43.414 42.059 0.201 0.000 1.264 81 L HN 0.717 nan 8.230 nan 0.000 0.439 82 H N 0.418 119.619 119.070 0.217 0.000 2.717 82 H HA 0.471 5.026 4.556 -0.000 0.000 0.366 82 H C -0.383 174.934 175.328 -0.019 0.000 1.132 82 H CA -0.666 55.377 56.048 -0.008 0.000 1.180 82 H CB 1.930 31.589 29.762 -0.171 0.000 1.678 82 H HN 0.598 nan 8.280 nan 0.000 0.537 83 K N 2.207 122.138 120.400 -0.781 0.000 3.533 83 K HA 0.360 4.680 4.320 -0.000 0.000 0.215 83 K C -0.552 175.518 176.600 -0.884 0.000 1.143 83 K CA 0.007 55.753 56.287 -0.902 0.000 1.479 83 K CB 0.490 32.295 32.500 -1.159 0.000 2.075 83 K HN 0.563 nan 8.250 nan 0.000 0.476 84 E N 0.000 119.769 120.200 -0.718 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.139 56.400 -0.435 0.000 0.976 84 E CB 0.000 29.529 29.700 -0.284 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440