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 3ifx_1_D DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAXLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRLVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.641 177.584 0.095 0.000 1.274 23 A CA 0.000 52.094 52.037 0.095 0.000 0.836 23 A CB 0.000 19.058 19.000 0.097 0.000 0.831 24 L N -2.605 118.697 121.223 0.131 0.000 2.230 24 L HA 0.268 4.609 4.340 0.001 0.000 0.164 24 L C 1.745 178.686 176.870 0.119 0.000 1.237 24 L CA 0.925 55.834 54.840 0.115 0.000 1.030 24 L CB -0.087 42.050 42.059 0.132 0.000 2.103 24 L HN 1.021 nan 8.230 nan 0.000 0.490 25 H N -0.868 118.283 119.070 0.134 0.000 2.566 25 H HA -0.199 4.357 4.556 0.001 0.000 0.285 25 H C 1.195 176.668 175.328 0.242 0.000 1.041 25 H CA 1.411 57.553 56.048 0.157 0.000 1.207 25 H CB -0.236 29.635 29.762 0.182 0.000 1.353 25 H HN 0.666 nan 8.280 nan 0.000 0.604 26 W N 0.941 121.943 121.300 -0.496 0.000 2.968 26 W HA 0.138 4.798 4.660 -0.000 0.000 0.253 26 W C 2.272 178.650 176.519 -0.236 0.000 1.150 26 W CA 0.872 57.955 57.345 -0.436 0.000 1.463 26 W CB 0.491 29.634 29.460 -0.529 0.000 0.906 26 W HN 0.310 nan 8.180 nan 0.000 0.650 27 R N 0.111 120.595 120.500 -0.028 0.000 2.265 27 R HA 0.322 4.663 4.340 0.001 0.000 0.194 27 R C 1.660 177.911 176.300 -0.081 0.000 0.931 27 R CA 1.018 57.083 56.100 -0.059 0.000 1.032 27 R CB -0.918 29.384 30.300 0.004 0.000 0.980 27 R HN 0.111 nan 8.270 nan 0.000 0.497 28 A N 0.476 123.260 122.820 -0.061 0.000 2.016 28 A HA 0.441 4.761 4.320 0.001 0.000 0.217 28 A C 2.598 180.119 177.584 -0.104 0.000 1.162 28 A CA 1.323 53.327 52.037 -0.056 0.000 0.662 28 A CB -0.345 18.649 19.000 -0.010 0.000 0.812 28 A HN 0.729 nan 8.150 nan 0.000 0.450 29 A N -0.448 122.277 122.820 -0.158 0.000 1.903 29 A HA 0.296 4.617 4.320 0.001 0.000 0.213 29 A C 2.381 179.802 177.584 -0.272 0.000 1.185 29 A CA 1.423 53.326 52.037 -0.224 0.000 0.628 29 A CB -1.363 17.468 19.000 -0.281 0.000 0.830 29 A HN 0.694 nan 8.150 nan 0.000 0.446 30 G N 0.026 108.637 108.800 -0.314 0.000 2.547 30 G HA2 -0.152 3.809 3.960 0.001 0.000 0.221 30 G HA3 -0.152 3.809 3.960 0.001 0.000 0.221 30 G C 1.658 176.443 174.900 -0.191 0.000 1.140 30 G CA 1.836 46.773 45.100 -0.272 0.000 0.760 30 G HN 0.835 nan 8.290 nan 0.000 0.583 31 A N 0.671 123.399 122.820 -0.153 0.000 1.903 31 A HA 0.519 4.839 4.320 0.001 0.000 0.213 31 A C 2.778 180.291 177.584 -0.118 0.000 1.185 31 A CA 1.739 53.708 52.037 -0.115 0.000 0.628 31 A CB -0.637 18.313 19.000 -0.083 0.000 0.830 31 A HN 0.836 nan 8.150 nan 0.000 0.446 32 A N -0.029 122.712 122.820 -0.131 0.000 2.019 32 A HA -0.092 4.229 4.320 0.001 0.000 0.219 32 A C 2.409 179.890 177.584 -0.172 0.000 1.164 32 A CA 2.456 54.412 52.037 -0.135 0.000 0.644 32 A CB -1.269 17.652 19.000 -0.132 0.000 0.805 32 A HN 0.729 nan 8.150 nan 0.000 0.449 33 T N -1.662 112.766 114.554 -0.209 0.000 2.701 33 T HA -0.142 4.208 4.350 0.001 0.000 0.263 33 T C 1.707 176.300 174.700 -0.180 0.000 1.040 33 T CA 2.005 63.959 62.100 -0.243 0.000 1.147 33 T CB -1.092 67.615 68.868 -0.269 0.000 0.865 33 T HN 0.271 nan 8.240 nan 0.000 0.426 34 V N 3.014 122.840 119.914 -0.147 0.000 2.469 34 V HA -0.075 4.045 4.120 0.001 0.000 0.251 34 V C 2.740 178.777 176.094 -0.094 0.000 1.064 34 V CA 1.597 63.831 62.300 -0.109 0.000 1.066 34 V CB -1.429 30.338 31.823 -0.093 0.000 0.667 34 V HN 0.508 nan 8.190 nan 0.000 0.461 35 L N 0.599 121.762 121.223 -0.100 0.000 1.961 35 L HA -0.163 4.177 4.340 0.001 0.000 0.210 35 L C 2.486 179.305 176.870 -0.085 0.000 1.072 35 L CA 2.712 57.502 54.840 -0.083 0.000 0.749 35 L CB -0.768 41.242 42.059 -0.082 0.000 0.889 35 L HN 0.424 nan 8.230 nan 0.000 0.432 36 L N 0.111 121.268 121.223 -0.110 0.000 2.043 36 L HA -0.198 4.143 4.340 0.001 0.000 0.212 36 L C 2.491 179.308 176.870 -0.090 0.000 1.075 36 L CA 1.864 56.639 54.840 -0.108 0.000 0.752 36 L CB -0.831 41.137 42.059 -0.152 0.000 0.891 36 L HN 0.095 nan 8.230 nan 0.000 0.432 37 V N 0.560 120.418 119.914 -0.092 0.000 2.277 37 V HA -0.381 3.739 4.120 0.001 0.000 0.253 37 V C 2.533 178.600 176.094 -0.045 0.000 1.067 37 V CA 2.450 64.710 62.300 -0.068 0.000 1.047 37 V CB -0.663 31.121 31.823 -0.065 0.000 0.649 37 V HN 0.743 nan 8.190 nan 0.000 0.447 38 I N -0.672 119.872 120.570 -0.043 0.000 2.226 38 I HA -0.184 3.986 4.170 0.001 0.000 0.245 38 I C 2.240 178.343 176.117 -0.023 0.000 1.100 38 I CA 1.999 63.282 61.300 -0.027 0.000 1.374 38 I CB -0.376 37.608 38.000 -0.027 0.000 1.057 38 I HN 0.141 nan 8.210 nan 0.000 0.413 39 V N 1.540 121.432 119.914 -0.036 0.000 2.282 39 V HA -0.317 3.803 4.120 0.001 0.000 0.249 39 V C 2.668 178.746 176.094 -0.026 0.000 1.057 39 V CA 2.142 64.422 62.300 -0.033 0.000 1.032 39 V CB -1.064 30.730 31.823 -0.049 0.000 0.645 39 V HN 0.438 nan 8.190 nan 0.000 0.447 40 L N -0.765 120.434 121.223 -0.040 0.000 2.043 40 L HA -0.195 4.145 4.340 0.001 0.000 0.212 40 L C 2.323 179.198 176.870 0.008 0.000 1.075 40 L CA 1.844 56.660 54.840 -0.040 0.000 0.752 40 L CB -0.782 41.243 42.059 -0.056 0.000 0.891 40 L HN 0.251 nan 8.230 nan 0.000 0.432 41 L N -1.473 119.759 121.223 0.014 0.000 2.083 41 L HA -0.229 4.111 4.340 0.001 0.000 0.209 41 L C 2.657 179.556 176.870 0.049 0.000 1.083 41 L CA 1.160 56.023 54.840 0.037 0.000 0.752 41 L CB -0.929 41.145 42.059 0.024 0.000 0.899 41 L HN 0.330 nan 8.230 nan 0.000 0.433 42 A N 0.753 123.593 122.820 0.034 0.000 1.834 42 A HA -0.171 4.149 4.320 0.001 0.000 0.216 42 A C 2.422 180.048 177.584 0.069 0.000 1.203 42 A CA 1.919 53.980 52.037 0.039 0.000 0.621 42 A CB -1.520 17.492 19.000 0.020 0.000 0.841 42 A HN 0.409 nan 8.150 nan 0.000 0.446 43 G N -0.791 108.056 108.800 0.078 0.000 2.547 43 G HA2 -0.282 3.679 3.960 0.001 0.000 0.221 43 G HA3 -0.282 3.679 3.960 0.001 0.000 0.221 43 G C 1.846 176.879 174.900 0.221 0.000 1.140 43 G CA 1.663 46.851 45.100 0.145 0.000 0.760 43 G HN 0.488 nan 8.290 nan 0.000 0.583 44 S N -0.540 115.281 115.700 0.202 0.000 2.359 44 S HA -0.167 4.304 4.470 0.001 0.000 0.222 44 S C 2.257 176.950 174.600 0.155 0.000 1.038 44 S CA 1.937 60.273 58.200 0.227 0.000 1.051 44 S CB -0.709 62.592 63.200 0.168 0.000 0.944 44 S HN 0.813 nan 8.310 nan 0.000 0.433 45 Y N 0.032 120.397 120.300 0.107 0.000 2.490 45 Y HA 0.526 5.076 4.550 0.001 0.000 0.281 45 Y C 1.847 177.791 175.900 0.074 0.000 1.174 45 Y CA 0.277 58.423 58.100 0.078 0.000 1.295 45 Y CB -0.510 37.986 38.460 0.059 0.000 1.062 45 Y HN 0.316 nan 8.280 nan 0.000 0.522 46 L N -0.419 120.859 121.223 0.091 0.000 2.357 46 L HA 0.345 4.685 4.340 0.001 0.000 0.211 46 L C 1.959 178.886 176.870 0.095 0.000 1.075 46 L CA 0.785 55.678 54.840 0.089 0.000 0.830 46 L CB -0.218 41.889 42.059 0.081 0.000 0.996 46 L HN 0.506 nan 8.230 nan 0.000 0.467 50 A N 0.126 122.971 122.820 0.042 0.000 1.930 50 A HA 0.108 4.429 4.320 0.001 0.000 0.215 50 A C 2.049 179.634 177.584 0.002 0.000 1.176 50 A CA 1.694 53.767 52.037 0.059 0.000 0.632 50 A CB -0.227 18.863 19.000 0.150 0.000 0.819 50 A HN 0.466 nan 8.150 nan 0.000 0.445 51 E N -1.055 119.125 120.200 -0.033 0.000 2.476 51 E HA 0.008 4.359 4.350 0.001 0.000 0.199 51 E C 1.514 178.072 176.600 -0.070 0.000 1.021 51 E CA -0.044 56.313 56.400 -0.071 0.000 0.907 51 E CB 0.216 29.836 29.700 -0.133 0.000 0.974 51 E HN 0.612 nan 8.360 nan 0.000 0.489 52 R N 0.457 120.927 120.500 -0.051 0.000 2.340 52 R HA 0.026 4.366 4.340 0.001 0.000 0.215 52 R C 0.366 176.642 176.300 -0.041 0.000 1.017 52 R CA 0.562 56.635 56.100 -0.045 0.000 1.111 52 R CB -0.085 30.198 30.300 -0.029 0.000 1.049 52 R HN -0.011 nan 8.270 nan 0.000 0.490 53 G N -0.399 108.373 108.800 -0.045 0.000 4.079 53 G HA2 0.615 4.575 3.960 0.001 0.000 0.271 53 G HA3 0.615 4.575 3.960 0.001 0.000 0.271 53 G C -0.960 173.911 174.900 -0.048 0.000 1.144 53 G CA 0.168 45.242 45.100 -0.043 0.000 0.700 53 G HN 0.425 nan 8.290 nan 0.000 0.500 54 A N 1.270 124.059 122.820 -0.051 0.000 2.351 54 A HA 0.761 5.082 4.320 0.001 0.000 0.296 54 A C -2.493 175.059 177.584 -0.054 0.000 1.028 54 A CA -0.540 51.466 52.037 -0.050 0.000 0.575 54 A CB -0.250 18.718 19.000 -0.053 0.000 1.461 54 A HN 0.050 nan 8.150 nan 0.000 0.589 55 P HA 0.187 nan 4.420 nan 0.000 0.250 55 P C 0.765 178.020 177.300 -0.074 0.000 1.239 55 P CA 1.146 64.216 63.100 -0.051 0.000 0.756 55 P CB -0.451 31.227 31.700 -0.036 0.000 1.013 56 G N 0.181 108.927 108.800 -0.090 0.000 2.630 56 G HA2 0.329 4.290 3.960 0.001 0.000 0.236 56 G HA3 0.329 4.290 3.960 0.001 0.000 0.236 56 G C 0.500 175.306 174.900 -0.157 0.000 1.248 56 G CA 0.020 45.039 45.100 -0.134 0.000 0.844 56 G HN 0.315 nan 8.290 nan 0.000 0.588 57 A N 0.319 122.999 122.820 -0.233 0.000 2.768 57 A HA 0.377 4.697 4.320 0.001 0.000 0.239 57 A C 1.712 179.195 177.584 -0.169 0.000 1.794 57 A CA 0.591 52.492 52.037 -0.226 0.000 0.853 57 A CB -0.258 18.527 19.000 -0.358 0.000 1.725 57 A HN 0.684 nan 8.150 nan 0.000 0.648 58 Q N -0.946 118.767 119.800 -0.145 0.000 2.585 58 Q HA -0.018 4.323 4.340 0.001 0.000 0.219 58 Q C 0.620 176.561 176.000 -0.099 0.000 0.984 58 Q CA 0.804 56.551 55.803 -0.094 0.000 0.915 58 Q CB -0.775 27.927 28.738 -0.059 0.000 0.967 58 Q HN 0.565 nan 8.270 nan 0.000 0.530 59 L N 0.881 122.004 121.223 -0.167 0.000 2.949 59 L HA -0.038 4.303 4.340 0.001 0.000 0.263 59 L C 1.292 178.083 176.870 -0.132 0.000 1.190 59 L CA -0.050 54.670 54.840 -0.200 0.000 1.022 59 L CB -0.715 41.140 42.059 -0.339 0.000 1.313 59 L HN 0.417 nan 8.230 nan 0.000 0.413 60 I N -5.808 114.711 120.570 -0.084 0.000 3.300 60 I HA 0.153 4.324 4.170 0.001 0.000 0.279 60 I C 1.258 177.358 176.117 -0.028 0.000 1.172 60 I CA 0.002 61.268 61.300 -0.057 0.000 1.431 60 I CB -0.548 37.420 38.000 -0.053 0.000 1.240 60 I HN 0.256 nan 8.210 nan 0.000 0.453 61 T N -0.434 114.110 114.554 -0.017 0.000 2.910 61 T HA 0.515 4.866 4.350 0.001 0.000 0.293 61 T C 1.297 176.014 174.700 0.029 0.000 1.015 61 T CA 0.370 62.473 62.100 0.005 0.000 1.094 61 T CB 0.688 69.559 68.868 0.006 0.000 0.968 61 T HN 0.710 nan 8.240 nan 0.000 0.521 62 Y N 2.468 122.790 120.300 0.037 0.000 2.070 62 Y HA 0.008 4.559 4.550 0.001 0.000 0.280 62 Y C 0.154 176.107 175.900 0.089 0.000 1.148 62 Y CA 1.510 59.646 58.100 0.060 0.000 1.125 62 Y CB -2.887 35.603 38.460 0.050 0.000 0.975 62 Y HN 0.721 nan 8.280 nan 0.000 0.492 63 P HA -0.082 nan 4.420 nan 0.000 0.231 63 P C 1.478 178.858 177.300 0.134 0.000 1.158 63 P CA 1.921 65.076 63.100 0.092 0.000 0.763 63 P CB -0.400 31.332 31.700 0.053 0.000 0.805 64 R N 0.695 121.277 120.500 0.138 0.000 2.048 64 R HA 0.289 4.629 4.340 0.001 0.000 0.221 64 R C 2.551 179.046 176.300 0.326 0.000 1.174 64 R CA 1.348 57.568 56.100 0.199 0.000 0.971 64 R CB -1.768 28.602 30.300 0.116 0.000 0.863 64 R HN 0.199 nan 8.270 nan 0.000 0.439 65 A N 1.307 124.288 122.820 0.268 0.000 2.009 65 A HA -0.130 4.190 4.320 0.001 0.000 0.222 65 A C 2.440 180.312 177.584 0.480 0.000 1.175 65 A CA 1.687 53.967 52.037 0.405 0.000 0.651 65 A CB -0.654 18.504 19.000 0.263 0.000 0.815 65 A HN 0.494 nan 8.150 nan 0.000 0.459 66 L N -1.789 119.628 121.223 0.324 0.000 1.989 66 L HA -0.226 4.115 4.340 0.001 0.000 0.211 66 L C 2.663 179.698 176.870 0.276 0.000 1.071 66 L CA 2.046 57.038 54.840 0.254 0.000 0.749 66 L CB -0.568 41.620 42.059 0.215 0.000 0.890 66 L HN 0.880 nan 8.230 nan 0.000 0.431 67 W N -0.319 121.082 121.300 0.169 0.000 2.519 67 W HA -0.214 4.447 4.660 0.001 0.000 0.266 67 W C 2.153 178.840 176.519 0.279 0.000 1.253 67 W CA 0.602 58.055 57.345 0.180 0.000 1.274 67 W CB -0.231 29.330 29.460 0.169 0.000 1.114 67 W HN 0.327 nan 8.180 nan 0.000 0.596 68 W N 2.218 123.637 121.300 0.198 0.000 2.418 68 W HA -0.155 4.505 4.660 0.001 0.000 0.319 68 W C 2.620 179.144 176.519 0.008 0.000 1.183 68 W CA 3.251 60.686 57.345 0.150 0.000 1.327 68 W CB -0.791 28.775 29.460 0.178 0.000 1.163 68 W HN -0.239 nan 8.180 nan 0.000 0.479 69 S N 0.725 116.188 115.700 -0.394 0.000 2.402 69 S HA -0.234 4.236 4.470 0.001 0.000 0.233 69 S C 1.826 176.114 174.600 -0.519 0.000 1.030 69 S CA 1.679 59.432 58.200 -0.745 0.000 1.003 69 S CB -1.063 61.989 63.200 -0.247 0.000 0.813 69 S HN 0.208 nan 8.310 nan 0.000 0.477 70 V N 2.155 121.863 119.914 -0.343 0.000 2.244 70 V HA -0.137 3.984 4.120 0.001 0.000 0.244 70 V C 3.115 178.928 176.094 -0.469 0.000 1.042 70 V CA 2.259 64.367 62.300 -0.320 0.000 1.006 70 V CB -1.499 30.184 31.823 -0.233 0.000 0.641 70 V HN 0.712 nan 8.190 nan 0.000 0.446 71 E N -0.263 119.534 120.200 -0.672 0.000 2.204 71 E HA -0.247 4.104 4.350 0.001 0.000 0.195 71 E C 2.095 178.290 176.600 -0.676 0.000 0.990 71 E CA 1.895 57.816 56.400 -0.798 0.000 0.821 71 E CB -1.111 27.851 29.700 -1.229 0.000 0.750 71 E HN 0.719 nan 8.360 nan 0.000 0.477 72 T N -0.048 114.100 114.554 -0.676 0.000 2.809 72 T HA 0.192 4.542 4.350 0.001 0.000 0.260 72 T C 2.459 176.914 174.700 -0.408 0.000 1.039 72 T CA 1.288 63.038 62.100 -0.583 0.000 1.141 72 T CB -0.353 67.980 68.868 -0.892 0.000 0.869 72 T HN 0.593 nan 8.240 nan 0.000 0.437 73 A N 2.075 124.665 122.820 -0.383 0.000 1.865 73 A HA -0.158 4.162 4.320 0.001 0.000 0.217 73 A C 2.491 179.975 177.584 -0.167 0.000 1.191 73 A CA 2.242 54.145 52.037 -0.223 0.000 0.623 73 A CB -1.475 17.425 19.000 -0.166 0.000 0.826 73 A HN 0.531 nan 8.150 nan 0.000 0.444 74 T N -0.081 114.349 114.554 -0.208 0.000 2.996 74 T HA -0.014 4.337 4.350 0.001 0.000 0.271 74 T C 1.141 175.677 174.700 -0.273 0.000 1.126 74 T CA 1.943 63.897 62.100 -0.245 0.000 1.103 74 T CB -1.165 67.544 68.868 -0.266 0.000 0.870 74 T HN 1.591 nan 8.240 nan 0.000 0.528 75 T N -1.687 112.712 114.554 -0.258 0.000 4.595 75 T HA -0.218 4.133 4.350 0.001 0.000 0.311 75 T C 0.928 175.491 174.700 -0.229 0.000 1.052 75 T CA 0.537 62.505 62.100 -0.221 0.000 2.205 75 T CB -2.735 66.026 68.868 -0.179 0.000 1.872 75 T HN 0.362 nan 8.240 nan 0.000 0.961 76 V N 0.282 120.019 119.914 -0.295 0.000 2.256 76 V HA 0.470 4.591 4.120 0.001 0.000 0.240 76 V C 2.525 178.459 176.094 -0.267 0.000 1.036 76 V CA 1.248 63.380 62.300 -0.280 0.000 1.008 76 V CB -1.410 30.207 31.823 -0.344 0.000 0.648 76 V HN 2.105 nan 8.190 nan 0.000 0.453 77 G N 0.869 109.421 108.800 -0.414 0.000 2.353 77 G HA2 -0.280 3.680 3.960 0.001 0.000 0.294 77 G HA3 -0.280 3.680 3.960 0.001 0.000 0.294 77 G C 0.161 175.008 174.900 -0.089 0.000 1.077 77 G CA 0.480 45.415 45.100 -0.276 0.000 1.098 77 G HN 0.678 nan 8.290 nan 0.000 0.511 78 Y N -1.779 118.536 120.300 0.024 0.000 2.062 78 Y HA 0.055 4.606 4.550 0.001 0.000 0.276 78 Y C 2.488 178.436 175.900 0.079 0.000 1.189 78 Y CA 2.062 60.202 58.100 0.067 0.000 1.130 78 Y CB -1.210 37.326 38.460 0.128 0.000 0.959 78 Y HN 1.688 nan 8.280 nan 0.000 0.499 79 G N -0.316 108.923 108.800 0.731 0.000 2.259 79 G HA2 -0.365 3.596 3.960 0.001 0.000 0.217 79 G HA3 -0.365 3.596 3.960 0.001 0.000 0.217 79 G C 1.018 176.129 174.900 0.353 0.000 1.001 79 G CA 0.478 45.812 45.100 0.389 0.000 0.627 79 G HN 0.657 nan 8.290 nan 0.000 0.501 80 D N 0.898 121.355 120.400 0.095 0.000 2.191 80 D HA -0.123 4.517 4.640 0.001 0.000 0.195 80 D C 1.052 177.351 176.300 -0.002 0.000 1.003 80 D CA 1.633 55.574 54.000 -0.099 0.000 0.867 80 D CB -0.090 40.477 40.800 -0.388 0.000 0.926 80 D HN 0.598 nan 8.370 nan 0.000 0.450 81 L N -1.093 120.166 121.223 0.061 0.000 2.371 81 L HA 0.529 4.870 4.340 0.001 0.000 0.262 81 L C -1.327 175.796 176.870 0.422 0.000 1.006 81 L CA -1.457 53.470 54.840 0.145 0.000 0.818 81 L CB 2.407 44.536 42.059 0.117 0.000 1.354 81 L HN 0.099 nan 8.230 nan 0.000 0.415 82 Y N 0.265 120.593 120.300 0.047 0.000 2.237 82 Y HA 0.463 5.013 4.550 0.001 0.000 0.316 82 Y C -3.089 172.746 175.900 -0.107 0.000 1.236 82 Y CA -2.272 55.862 58.100 0.057 0.000 1.257 82 Y CB -0.015 38.537 38.460 0.155 0.000 1.272 82 Y HN 0.280 nan 8.280 nan 0.000 0.394 83 P HA -0.033 nan 4.420 nan 0.000 0.268 83 P C 0.674 177.930 177.300 -0.074 0.000 1.189 83 P CA 0.236 63.158 63.100 -0.295 0.000 0.771 83 P CB 1.213 32.706 31.700 -0.346 0.000 0.822 84 V N -0.943 118.922 119.914 -0.083 0.000 2.948 84 V HA 0.053 4.173 4.120 0.001 0.000 0.234 84 V C 0.623 176.737 176.094 0.034 0.000 1.205 84 V CA 0.549 62.852 62.300 0.005 0.000 1.234 84 V CB -1.538 30.263 31.823 -0.036 0.000 1.020 84 V HN 0.455 nan 8.190 nan 0.000 0.491 85 T N 2.812 117.372 114.554 0.009 0.000 2.934 85 T HA 0.028 4.379 4.350 0.001 0.000 0.321 85 T C 1.020 175.800 174.700 0.133 0.000 1.080 85 T CA 0.359 62.488 62.100 0.048 0.000 1.132 85 T CB 0.658 69.546 68.868 0.034 0.000 1.039 85 T HN 0.169 nan 8.240 nan 0.000 0.543 86 L N 1.153 122.490 121.223 0.190 0.000 2.083 86 L HA 0.015 4.355 4.340 0.001 0.000 0.209 86 L C 2.051 179.213 176.870 0.486 0.000 1.083 86 L CA 1.464 56.498 54.840 0.323 0.000 0.752 86 L CB -0.846 41.449 42.059 0.393 0.000 0.899 86 L HN 0.740 nan 8.230 nan 0.000 0.433 87 W N -0.707 120.598 121.300 0.007 0.000 2.408 87 W HA -0.073 4.588 4.660 0.002 0.000 0.311 87 W C 2.229 178.759 176.519 0.017 0.000 1.190 87 W CA 0.616 57.969 57.345 0.012 0.000 1.321 87 W CB -0.565 28.897 29.460 0.004 0.000 1.143 87 W HN 0.322 nan 8.180 nan 0.000 0.501 88 G N 0.738 109.684 108.800 0.243 0.000 2.507 88 G HA2 -0.293 3.668 3.960 0.001 0.000 0.221 88 G HA3 -0.293 3.668 3.960 0.001 0.000 0.221 88 G C 1.513 176.470 174.900 0.094 0.000 1.119 88 G CA 0.847 45.999 45.100 0.087 0.000 0.751 88 G HN 0.223 nan 8.290 nan 0.000 0.574 89 R N -0.302 120.272 120.500 0.123 0.000 2.057 89 R HA 0.097 4.437 4.340 0.001 0.000 0.229 89 R C 2.680 179.038 176.300 0.097 0.000 1.136 89 R CA 0.963 57.140 56.100 0.129 0.000 0.952 89 R CB -0.600 29.778 30.300 0.129 0.000 0.848 89 R HN 0.344 nan 8.270 nan 0.000 0.430 90 L N 0.492 121.727 121.223 0.021 0.000 1.978 90 L HA -0.249 4.092 4.340 0.001 0.000 0.218 90 L C 2.533 179.395 176.870 -0.013 0.000 1.075 90 L CA 1.389 56.192 54.840 -0.062 0.000 0.767 90 L CB -0.939 40.973 42.059 -0.245 0.000 0.890 90 L HN 0.010 nan 8.230 nan 0.000 0.434 91 V N 0.243 120.162 119.914 0.007 0.000 2.278 91 V HA -0.396 3.724 4.120 0.001 0.000 0.251 91 V C 2.796 178.977 176.094 0.145 0.000 1.062 91 V CA 2.091 64.432 62.300 0.069 0.000 1.038 91 V CB -1.106 30.791 31.823 0.124 0.000 0.646 91 V HN 0.552 nan 8.190 nan 0.000 0.447 92 A N 0.071 123.043 122.820 0.254 0.000 1.841 92 A HA -0.200 4.120 4.320 0.001 0.000 0.216 92 A C 2.348 179.994 177.584 0.102 0.000 1.199 92 A CA 2.475 54.694 52.037 0.304 0.000 0.621 92 A CB -1.003 18.280 19.000 0.471 0.000 0.835 92 A HN 0.391 nan 8.150 nan 0.000 0.445 93 V N -0.321 119.643 119.914 0.083 0.000 2.311 93 V HA -0.339 3.782 4.120 0.001 0.000 0.259 93 V C 2.408 178.501 176.094 -0.002 0.000 1.086 93 V CA 2.347 64.663 62.300 0.027 0.000 1.078 93 V CB -1.411 30.420 31.823 0.013 0.000 0.668 93 V HN 0.344 nan 8.190 nan 0.000 0.452 94 V N -1.103 118.810 119.914 -0.002 0.000 2.379 94 V HA -0.147 3.974 4.120 0.001 0.000 0.245 94 V C 2.360 178.435 176.094 -0.031 0.000 1.044 94 V CA 1.884 64.172 62.300 -0.020 0.000 1.036 94 V CB 0.175 31.986 31.823 -0.020 0.000 0.664 94 V HN 0.440 nan 8.190 nan 0.000 0.453 95 V N -0.483 119.411 119.914 -0.034 0.000 2.591 95 V HA -0.220 3.901 4.120 0.001 0.000 0.249 95 V C 2.157 178.174 176.094 -0.129 0.000 1.053 95 V CA 1.887 64.132 62.300 -0.093 0.000 1.068 95 V CB -0.047 31.686 31.823 -0.150 0.000 0.689 95 V HN 0.504 nan 8.190 nan 0.000 0.462 96 M N 0.007 119.542 119.600 -0.109 0.000 2.066 96 M HA -0.128 4.353 4.480 0.001 0.000 0.259 96 M C 2.250 178.510 176.300 -0.066 0.000 1.074 96 M CA 2.565 57.803 55.300 -0.103 0.000 1.114 96 M CB -1.045 31.509 32.600 -0.077 0.000 1.306 96 M HN 0.337 nan 8.290 nan 0.000 0.411 97 V N -0.358 119.528 119.914 -0.047 0.000 2.363 97 V HA -0.311 3.810 4.120 0.001 0.000 0.254 97 V C 2.376 178.451 176.094 -0.032 0.000 1.074 97 V CA 2.021 64.301 62.300 -0.034 0.000 1.069 97 V CB -1.859 29.946 31.823 -0.030 0.000 0.659 97 V HN 0.451 nan 8.190 nan 0.000 0.455 98 A N 1.424 124.217 122.820 -0.044 0.000 1.859 98 A HA -0.048 4.273 4.320 0.001 0.000 0.217 98 A C 2.534 180.096 177.584 -0.035 0.000 1.198 98 A CA 2.650 54.657 52.037 -0.050 0.000 0.629 98 A CB -1.770 17.192 19.000 -0.064 0.000 0.830 98 A HN 0.877 nan 8.150 nan 0.000 0.446 99 G N 0.233 109.023 108.800 -0.017 0.000 2.442 99 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 99 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 99 G C 1.460 176.492 174.900 0.220 0.000 1.141 99 G CA 1.453 46.608 45.100 0.091 0.000 0.763 99 G HN 0.727 nan 8.290 nan 0.000 0.554 100 I N -0.855 119.766 120.570 0.084 0.000 2.193 100 I HA -0.005 4.166 4.170 0.001 0.000 0.240 100 I C 2.671 178.834 176.117 0.076 0.000 1.084 100 I CA 1.786 63.132 61.300 0.076 0.000 1.365 100 I CB -1.274 36.728 38.000 0.004 0.000 1.064 100 I HN -0.091 nan 8.210 nan 0.000 0.410 101 T N 0.960 115.527 114.554 0.022 0.000 2.652 101 T HA -0.239 4.111 4.350 0.001 0.000 0.267 101 T C 2.177 176.862 174.700 -0.025 0.000 1.039 101 T CA 2.596 64.694 62.100 -0.003 0.000 1.153 101 T CB -0.566 68.288 68.868 -0.022 0.000 0.863 101 T HN 0.667 nan 8.240 nan 0.000 0.428 102 S N 0.872 116.534 115.700 -0.065 0.000 2.392 102 S HA -0.186 4.285 4.470 0.001 0.000 0.232 102 S C 1.827 176.283 174.600 -0.240 0.000 1.041 102 S CA 1.401 59.495 58.200 -0.176 0.000 1.026 102 S CB -0.850 62.197 63.200 -0.254 0.000 0.845 102 S HN 0.414 nan 8.310 nan 0.000 0.465 103 F N 2.150 122.047 119.950 -0.088 0.000 2.149 103 F HA 0.260 4.787 4.527 0.001 0.000 0.294 103 F C 2.908 178.661 175.800 -0.079 0.000 1.095 103 F CA 0.846 58.792 58.000 -0.090 0.000 1.276 103 F CB -1.190 37.757 39.000 -0.090 0.000 1.023 103 F HN 0.364 nan 8.300 nan 0.000 0.480 104 G N 0.070 108.937 108.800 0.111 0.000 2.485 104 G HA2 -0.258 3.703 3.960 0.001 0.000 0.221 104 G HA3 -0.258 3.703 3.960 0.001 0.000 0.221 104 G C 1.651 176.559 174.900 0.013 0.000 1.115 104 G CA 0.968 46.096 45.100 0.048 0.000 0.751 104 G HN 0.195 nan 8.290 nan 0.000 0.567 105 L N 0.181 121.392 121.223 -0.020 0.000 1.948 105 L HA -0.068 4.273 4.340 0.001 0.000 0.212 105 L C 3.111 179.945 176.870 -0.059 0.000 1.074 105 L CA 1.197 56.010 54.840 -0.045 0.000 0.753 105 L CB -0.857 41.149 42.059 -0.088 0.000 0.888 105 L HN 0.088 nan 8.230 nan 0.000 0.432 106 V N -0.534 119.316 119.914 -0.108 0.000 2.370 106 V HA -0.394 3.726 4.120 0.001 0.000 0.252 106 V C 2.431 178.481 176.094 -0.072 0.000 1.068 106 V CA 2.332 64.546 62.300 -0.143 0.000 1.061 106 V CB -1.227 30.500 31.823 -0.161 0.000 0.656 106 V HN 0.607 nan 8.190 nan 0.000 0.455 107 T N 0.349 114.896 114.554 -0.011 0.000 2.708 107 T HA -0.174 4.177 4.350 0.001 0.000 0.266 107 T C 2.073 176.782 174.700 0.015 0.000 1.037 107 T CA 1.641 63.743 62.100 0.003 0.000 1.146 107 T CB -0.503 68.377 68.868 0.021 0.000 0.865 107 T HN 0.607 nan 8.240 nan 0.000 0.435 108 A N 1.503 124.340 122.820 0.028 0.000 1.933 108 A HA 0.194 4.515 4.320 0.001 0.000 0.218 108 A C 2.657 180.315 177.584 0.124 0.000 1.175 108 A CA 1.779 53.853 52.037 0.061 0.000 0.628 108 A CB -1.125 17.906 19.000 0.051 0.000 0.814 108 A HN 0.517 nan 8.150 nan 0.000 0.444 109 A N -0.336 122.550 122.820 0.111 0.000 1.858 109 A HA -0.035 4.285 4.320 0.001 0.000 0.216 109 A C 2.001 179.808 177.584 0.371 0.000 1.190 109 A CA 1.763 53.933 52.037 0.222 0.000 0.617 109 A CB -0.666 18.298 19.000 -0.060 0.000 0.827 109 A HN 0.389 nan 8.150 nan 0.000 0.443 110 L N -0.188 121.129 121.223 0.157 0.000 1.990 110 L HA -0.212 4.128 4.340 0.001 0.000 0.213 110 L C 3.045 179.959 176.870 0.073 0.000 1.072 110 L CA 2.081 56.992 54.840 0.118 0.000 0.755 110 L CB -1.327 40.679 42.059 -0.087 0.000 0.889 110 L HN 0.435 nan 8.230 nan 0.000 0.432 111 A N -0.611 122.244 122.820 0.059 0.000 1.859 111 A HA -0.331 3.989 4.320 0.001 0.000 0.218 111 A C 2.449 180.137 177.584 0.172 0.000 1.209 111 A CA 3.353 55.438 52.037 0.079 0.000 0.639 111 A CB -1.406 17.639 19.000 0.076 0.000 0.835 111 A HN 0.558 nan 8.150 nan 0.000 0.450 112 T N -4.904 109.770 114.554 0.201 0.000 2.821 112 T HA -0.229 4.122 4.350 0.001 0.000 0.267 112 T C 1.632 176.463 174.700 0.217 0.000 1.046 112 T CA 1.574 63.754 62.100 0.133 0.000 1.139 112 T CB -0.552 68.292 68.868 -0.039 0.000 0.871 112 T HN 0.596 nan 8.240 nan 0.000 0.454 113 W N 0.500 121.933 121.300 0.222 0.000 2.424 113 W HA 0.092 4.752 4.660 0.000 0.000 0.264 113 W C 1.233 177.926 176.519 0.290 0.000 1.229 113 W CA 0.172 57.642 57.345 0.210 0.000 1.208 113 W CB -0.393 29.173 29.460 0.176 0.000 1.127 113 W HN 0.177 nan 8.180 nan 0.000 0.588 114 F N -1.200 118.776 119.950 0.043 0.000 2.270 114 F HA -0.048 4.479 4.527 0.001 0.000 0.295 114 F C 2.291 178.009 175.800 -0.137 0.000 1.087 114 F CA 0.732 58.657 58.000 -0.124 0.000 1.365 114 F CB -1.263 37.751 39.000 0.024 0.000 1.056 114 F HN -0.330 nan 8.300 nan 0.000 0.506 115 V N -0.029 119.973 119.914 0.147 0.000 2.287 115 V HA -0.241 3.879 4.120 0.001 0.000 0.248 115 V C 2.438 178.503 176.094 -0.049 0.000 1.053 115 V CA 2.026 64.345 62.300 0.032 0.000 1.027 115 V CB -1.413 30.428 31.823 0.030 0.000 0.646 115 V HN 0.388 nan 8.190 nan 0.000 0.447 116 G N -0.501 108.254 108.800 -0.075 0.000 2.959 116 G HA2 -0.123 3.838 3.960 0.001 0.000 0.203 116 G HA3 -0.123 3.838 3.960 0.001 0.000 0.203 116 G C 0.958 175.744 174.900 -0.190 0.000 1.176 116 G CA -0.021 45.007 45.100 -0.119 0.000 0.860 116 G HN 0.244 nan 8.290 nan 0.000 0.507 117 R N -0.245 120.132 120.500 -0.204 0.000 2.734 117 R HA 0.228 4.569 4.340 0.001 0.000 0.395 117 R C 0.502 176.703 176.300 -0.165 0.000 1.096 117 R CA -0.171 55.795 56.100 -0.225 0.000 1.071 117 R CB 0.444 30.539 30.300 -0.341 0.000 1.348 117 R HN 0.271 nan 8.270 nan 0.000 0.600 118 E N -0.382 119.747 120.200 -0.117 0.000 2.330 118 E HA 0.003 4.354 4.350 0.001 0.000 0.200 118 E C 0.670 177.225 176.600 -0.074 0.000 0.922 118 E CA 0.191 56.537 56.400 -0.090 0.000 0.935 118 E CB 0.226 29.886 29.700 -0.066 0.000 0.917 118 E HN 0.613 nan 8.360 nan 0.000 0.491 119 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 119 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 119 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 119 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481