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 3cdf_1_E DATA FIRST_RESID 0 DATA SEQUENCE TDIQMTQSPS SLSASVGDRV TITcQASQDI SNYLNWYQQK PGKAPKLLIY DATA SEQUENCE DASNLETGVP SRFSGSGSGT DFTFTISSLQ PEDIATYHcQ QYDNLPYTFG DATA SEQUENCE QGTKLEIK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.711 174.700 0.018 0.000 1.109 0 T CA 0.000 62.108 62.100 0.014 0.000 1.349 0 T CB 0.000 68.875 68.868 0.012 0.000 0.612 1 D N 1.597 122.009 120.400 0.019 0.000 2.400 1 D HA 0.219 4.860 4.640 0.002 0.000 0.238 1 D C 0.642 176.960 176.300 0.030 0.000 1.157 1 D CA 0.125 54.140 54.000 0.025 0.000 0.889 1 D CB 0.634 41.450 40.800 0.026 0.000 1.199 1 D HN 0.503 nan 8.370 nan 0.000 0.436 2 I N 2.182 122.772 120.570 0.034 0.000 2.471 2 I HA -0.049 4.122 4.170 0.002 0.000 0.286 2 I C 0.637 176.774 176.117 0.033 0.000 1.079 2 I CA -0.268 61.051 61.300 0.033 0.000 1.398 2 I CB 0.397 38.415 38.000 0.030 0.000 1.403 2 I HN -0.060 nan 8.210 nan 0.000 0.530 3 Q N 7.087 126.908 119.800 0.035 0.000 2.274 3 Q HA 0.435 4.776 4.340 0.002 0.000 0.256 3 Q C -0.603 175.422 176.000 0.041 0.000 0.927 3 Q CA -0.388 55.439 55.803 0.040 0.000 0.939 3 Q CB 1.849 30.611 28.738 0.040 0.000 1.201 3 Q HN 0.446 nan 8.270 nan 0.000 0.426 4 M N 2.160 121.785 119.600 0.042 0.000 2.149 4 M HA 0.319 4.800 4.480 0.002 0.000 0.342 4 M C -0.347 175.991 176.300 0.062 0.000 1.068 4 M CA -0.364 54.959 55.300 0.038 0.000 0.991 4 M CB 1.060 33.663 32.600 0.005 0.000 1.596 4 M HN 0.247 nan 8.290 nan 0.000 0.439 5 T N 3.345 117.943 114.554 0.074 0.000 2.788 5 T HA 0.415 4.766 4.350 0.002 0.000 0.296 5 T C -0.156 174.609 174.700 0.109 0.000 1.009 5 T CA -0.495 61.656 62.100 0.085 0.000 0.949 5 T CB 1.259 70.174 68.868 0.078 0.000 0.946 5 T HN 0.584 nan 8.240 nan 0.000 0.453 6 Q N 2.232 122.102 119.800 0.116 0.000 2.274 6 Q HA 0.683 5.024 4.340 0.002 0.000 0.260 6 Q C -0.930 175.154 176.000 0.141 0.000 0.974 6 Q CA -0.557 55.338 55.803 0.154 0.000 0.876 6 Q CB 1.315 30.148 28.738 0.159 0.000 1.297 6 Q HN 0.626 nan 8.270 nan 0.000 0.446 7 S N 3.524 119.321 115.700 0.161 0.000 2.541 7 S HA 0.688 5.159 4.470 0.002 0.000 0.271 7 S C -2.806 171.869 174.600 0.125 0.000 1.133 7 S CA -1.322 56.951 58.200 0.122 0.000 0.876 7 S CB 1.728 64.989 63.200 0.101 0.000 1.105 7 S HN 0.577 nan 8.310 nan 0.000 0.470 8 P HA 0.445 nan 4.420 nan 0.000 0.297 8 P C 0.159 177.504 177.300 0.076 0.000 1.307 8 P CA -0.450 62.695 63.100 0.076 0.000 0.773 8 P CB 0.648 32.384 31.700 0.060 0.000 1.265 9 S N -1.265 114.472 115.700 0.062 0.000 2.406 9 S HA 0.055 4.526 4.470 0.002 0.000 0.224 9 S C 0.972 175.603 174.600 0.052 0.000 1.030 9 S CA 0.718 58.951 58.200 0.055 0.000 0.958 9 S CB -0.389 62.839 63.200 0.047 0.000 0.811 9 S HN 0.760 nan 8.310 nan 0.000 0.489 10 S N 0.625 116.356 115.700 0.052 0.000 2.550 10 S HA 0.760 5.231 4.470 0.002 0.000 0.270 10 S C -1.372 173.259 174.600 0.051 0.000 1.145 10 S CA -1.147 57.085 58.200 0.054 0.000 0.852 10 S CB 1.898 65.125 63.200 0.045 0.000 1.119 10 S HN 0.338 nan 8.310 nan 0.000 0.465 11 L N -1.613 119.643 121.223 0.055 0.000 2.518 11 L HA 0.962 5.303 4.340 0.002 0.000 0.257 11 L C -0.919 175.977 176.870 0.042 0.000 0.980 11 L CA -0.624 54.242 54.840 0.044 0.000 0.837 11 L CB 1.654 43.736 42.059 0.039 0.000 1.410 11 L HN 0.615 nan 8.230 nan 0.000 0.410 12 S N 0.557 116.275 115.700 0.031 0.000 2.501 12 S HA 1.006 5.476 4.470 0.002 0.000 0.301 12 S C -0.393 174.218 174.600 0.018 0.000 1.096 12 S CA 0.019 58.236 58.200 0.028 0.000 1.063 12 S CB 1.596 64.809 63.200 0.023 0.000 1.042 12 S HN 1.172 nan 8.310 nan 0.000 0.494 13 A N 1.813 124.643 122.820 0.016 0.000 2.588 13 A HA 0.850 5.171 4.320 0.002 0.000 0.290 13 A C -0.844 176.742 177.584 0.003 0.000 1.136 13 A CA -0.734 51.305 52.037 0.003 0.000 0.681 13 A CB 1.125 20.121 19.000 -0.006 0.000 1.282 13 A HN 0.601 nan 8.150 nan 0.000 0.421 14 S N -0.401 115.295 115.700 -0.007 0.000 2.608 14 S HA 0.535 5.006 4.470 0.002 0.000 0.291 14 S C 0.006 174.598 174.600 -0.013 0.000 1.146 14 S CA -0.543 57.653 58.200 -0.007 0.000 1.043 14 S CB 1.535 64.729 63.200 -0.009 0.000 1.037 14 S HN 0.794 nan 8.310 nan 0.000 0.520 15 V N 2.418 122.327 119.914 -0.009 0.000 2.644 15 V HA 0.270 4.391 4.120 0.002 0.000 0.305 15 V C 1.533 177.611 176.094 -0.027 0.000 1.053 15 V CA 1.828 64.120 62.300 -0.015 0.000 1.186 15 V CB -0.103 31.716 31.823 -0.006 0.000 0.895 15 V HN 1.308 nan 8.190 nan 0.000 0.490 16 G N 3.549 112.324 108.800 -0.042 0.000 2.217 16 G HA2 -0.189 3.772 3.960 0.002 0.000 0.246 16 G HA3 -0.189 3.772 3.960 0.002 0.000 0.246 16 G C 0.002 174.864 174.900 -0.063 0.000 0.990 16 G CA 0.109 45.178 45.100 -0.052 0.000 0.627 16 G HN 0.665 nan 8.290 nan 0.000 0.522 17 D N 0.169 120.533 120.400 -0.060 0.000 2.313 17 D HA 0.442 5.083 4.640 0.002 0.000 0.247 17 D C 0.796 177.041 176.300 -0.092 0.000 1.094 17 D CA -0.346 53.616 54.000 -0.063 0.000 0.925 17 D CB 0.749 41.520 40.800 -0.047 0.000 1.188 17 D HN 0.368 nan 8.370 nan 0.000 0.430 18 R N 1.085 121.529 120.500 -0.094 0.000 2.298 18 R HA 0.348 4.689 4.340 0.002 0.000 0.310 18 R C -1.139 175.092 176.300 -0.116 0.000 1.068 18 R CA -0.424 55.602 56.100 -0.124 0.000 0.957 18 R CB 0.434 30.666 30.300 -0.112 0.000 1.003 18 R HN 0.125 nan 8.270 nan 0.000 0.454 19 V N 3.990 123.811 119.914 -0.155 0.000 2.459 19 V HA 0.377 4.498 4.120 0.002 0.000 0.295 19 V C -0.375 175.628 176.094 -0.152 0.000 1.029 19 V CA -0.480 61.742 62.300 -0.130 0.000 0.874 19 V CB 2.051 33.795 31.823 -0.131 0.000 0.985 19 V HN 0.854 nan 8.190 nan 0.000 0.438 20 T N 6.158 120.657 114.554 -0.091 0.000 2.881 20 T HA 0.675 5.026 4.350 0.002 0.000 0.291 20 T C -0.563 174.128 174.700 -0.015 0.000 0.990 20 T CA -0.195 61.857 62.100 -0.081 0.000 0.976 20 T CB 1.094 69.925 68.868 -0.062 0.000 0.970 20 T HN 0.369 nan 8.240 nan 0.000 0.438 21 I N 2.966 123.537 120.570 0.002 0.000 2.569 21 I HA 0.580 4.751 4.170 0.002 0.000 0.296 21 I C 0.427 176.637 176.117 0.155 0.000 1.028 21 I CA -0.845 60.504 61.300 0.082 0.000 1.082 21 I CB 2.447 40.495 38.000 0.081 0.000 1.264 21 I HN 0.673 nan 8.210 nan 0.000 0.429 22 T N 1.133 115.839 114.554 0.254 0.000 2.924 22 T HA 0.634 4.985 4.350 0.002 0.000 0.291 22 T C -0.914 174.056 174.700 0.450 0.000 1.045 22 T CA -0.804 61.502 62.100 0.344 0.000 1.015 22 T CB 1.909 70.901 68.868 0.206 0.000 1.103 22 T HN 0.709 nan 8.240 nan 0.000 0.496 23 c N 2.400 121.284 118.600 0.474 0.000 2.551 23 c HA 0.677 5.248 4.570 0.002 0.000 0.332 23 c C -0.856 173.420 174.090 0.310 0.000 1.139 23 c CA -0.321 56.197 56.329 0.315 0.000 1.328 23 c CB 0.812 43.399 42.510 0.128 0.000 1.903 23 c HN 1.155 nan 8.230 nan 0.000 0.459 24 Q N 4.085 124.008 119.800 0.205 0.000 2.309 24 Q HA 0.756 5.097 4.340 0.002 0.000 0.264 24 Q C -0.665 175.426 176.000 0.153 0.000 1.008 24 Q CA -0.327 55.590 55.803 0.190 0.000 0.853 24 Q CB 1.979 30.790 28.738 0.121 0.000 1.314 24 Q HN 0.981 nan 8.270 nan 0.000 0.448 25 A N 1.794 124.721 122.820 0.179 0.000 2.312 25 A HA 0.380 4.701 4.320 0.002 0.000 0.328 25 A C 0.674 178.310 177.584 0.085 0.000 1.158 25 A CA -0.158 51.947 52.037 0.113 0.000 0.821 25 A CB 1.105 20.184 19.000 0.132 0.000 1.170 25 A HN 0.950 nan 8.150 nan 0.000 0.490 26 S N 0.622 116.358 115.700 0.060 0.000 2.515 26 S HA 0.015 4.486 4.470 0.002 0.000 0.231 26 S C 0.591 175.218 174.600 0.044 0.000 0.987 26 S CA 0.969 59.198 58.200 0.048 0.000 0.936 26 S CB -0.491 62.733 63.200 0.040 0.000 0.766 26 S HN 0.943 nan 8.310 nan 0.000 0.528 27 Q N -0.561 119.269 119.800 0.050 0.000 2.626 27 Q HA 0.400 4.741 4.340 0.002 0.000 0.300 27 Q C -1.887 174.149 176.000 0.060 0.000 0.988 27 Q CA -1.041 54.790 55.803 0.046 0.000 0.761 27 Q CB 0.476 29.237 28.738 0.037 0.000 1.494 27 Q HN 0.032 nan 8.270 nan 0.000 0.439 28 D N 1.538 121.969 120.400 0.052 0.000 2.401 28 D HA 0.131 4.772 4.640 0.002 0.000 0.254 28 D C 0.423 176.769 176.300 0.077 0.000 1.192 28 D CA 0.070 54.106 54.000 0.061 0.000 0.885 28 D CB 0.642 41.465 40.800 0.037 0.000 1.147 28 D HN 0.599 nan 8.370 nan 0.000 0.478 29 I N 1.097 121.736 120.570 0.115 0.000 3.927 29 I HA 0.169 4.340 4.170 0.002 0.000 0.332 29 I C 0.982 177.152 176.117 0.088 0.000 1.485 29 I CA -0.676 60.681 61.300 0.094 0.000 1.131 29 I CB 0.269 38.280 38.000 0.020 0.000 1.092 29 I HN 0.345 nan 8.210 nan 0.000 0.410 30 S N 2.989 118.726 115.700 0.063 0.000 4.139 30 S HA -0.322 4.149 4.470 0.002 0.000 0.603 30 S C 0.867 175.427 174.600 -0.067 0.000 1.897 30 S CA 2.016 60.181 58.200 -0.059 0.000 4.241 30 S CB -1.198 61.885 63.200 -0.194 0.000 0.221 30 S HN 0.741 nan 8.310 nan 0.000 0.488 31 N N 0.688 119.157 118.700 -0.385 0.000 2.204 31 N HA 0.253 4.994 4.740 0.002 0.000 0.219 31 N C -0.858 174.387 175.510 -0.441 0.000 1.151 31 N CA 0.194 53.080 53.050 -0.275 0.000 0.867 31 N CB 0.165 38.485 38.487 -0.278 0.000 1.043 31 N HN 0.494 nan 8.380 nan 0.000 0.516 32 Y N 1.117 121.179 120.300 -0.396 0.000 2.735 32 Y HA 0.333 4.884 4.550 0.001 0.000 0.354 32 Y C 0.019 175.334 175.900 -0.975 0.000 1.288 32 Y CA -0.523 56.986 58.100 -0.986 0.000 1.836 32 Y CB -0.199 37.554 38.460 -1.179 0.000 1.920 32 Y HN -0.046 nan 8.280 nan 0.000 0.438 33 L N 2.183 123.129 121.223 -0.460 0.000 2.409 33 L HA 0.566 4.906 4.340 0.002 0.000 0.272 33 L C -1.123 175.675 176.870 -0.121 0.000 0.980 33 L CA -0.471 54.085 54.840 -0.473 0.000 0.826 33 L CB 1.193 42.607 42.059 -1.075 0.000 1.268 33 L HN 0.207 nan 8.230 nan 0.000 0.407 34 N N 3.255 121.878 118.700 -0.129 0.000 2.466 34 N HA 0.495 5.236 4.740 0.002 0.000 0.294 34 N C -1.765 173.526 175.510 -0.365 0.000 1.129 34 N CA -0.122 52.832 53.050 -0.160 0.000 0.931 34 N CB 1.478 39.828 38.487 -0.229 0.000 1.193 34 N HN 0.494 nan 8.380 nan 0.000 0.500 35 W N 1.163 122.387 121.300 -0.128 0.000 2.683 35 W HA 0.419 5.080 4.660 0.001 0.000 0.329 35 W C -0.739 175.680 176.519 -0.166 0.000 1.037 35 W CA -0.564 56.728 57.345 -0.087 0.000 1.232 35 W CB 0.856 30.252 29.460 -0.105 0.000 1.390 35 W HN 0.380 nan 8.180 nan 0.000 0.465 36 Y N 1.364 121.824 120.300 0.267 0.000 2.487 36 Y HA 0.422 4.973 4.550 0.001 0.000 0.337 36 Y C 0.109 176.067 175.900 0.097 0.000 1.076 36 Y CA -1.204 57.003 58.100 0.179 0.000 1.115 36 Y CB 2.040 40.615 38.460 0.192 0.000 1.235 36 Y HN 0.273 nan 8.280 nan 0.000 0.468 37 Q N 2.872 122.758 119.800 0.144 0.000 2.331 37 Q HA 0.346 4.687 4.340 0.002 0.000 0.267 37 Q C -1.597 174.331 176.000 -0.120 0.000 1.006 37 Q CA -0.826 54.851 55.803 -0.209 0.000 0.818 37 Q CB 1.896 30.536 28.738 -0.163 0.000 1.276 37 Q HN 0.800 nan 8.270 nan 0.000 0.450 38 Q N 3.598 123.280 119.800 -0.197 0.000 2.337 38 Q HA 0.441 4.782 4.340 0.002 0.000 0.270 38 Q C -1.589 174.354 176.000 -0.094 0.000 1.043 38 Q CA -0.584 55.170 55.803 -0.082 0.000 0.794 38 Q CB 1.683 30.414 28.738 -0.012 0.000 1.281 38 Q HN 0.526 nan 8.270 nan 0.000 0.446 39 K N 3.698 124.067 120.400 -0.052 0.000 2.259 39 K HA 0.529 4.850 4.320 0.002 0.000 0.249 39 K C -2.618 173.970 176.600 -0.020 0.000 0.942 39 K CA -2.140 54.129 56.287 -0.030 0.000 0.816 39 K CB 1.700 34.191 32.500 -0.014 0.000 1.155 39 K HN 0.434 nan 8.250 nan 0.000 0.428 40 P HA -0.044 nan 4.420 nan 0.000 0.264 40 P C 0.534 177.826 177.300 -0.012 0.000 1.193 40 P CA 0.931 64.024 63.100 -0.011 0.000 0.763 40 P CB 0.407 32.105 31.700 -0.004 0.000 0.810 41 G N 1.291 110.080 108.800 -0.018 0.000 2.179 41 G HA2 -0.205 3.756 3.960 0.002 0.000 0.260 41 G HA3 -0.205 3.756 3.960 0.002 0.000 0.260 41 G C 0.046 174.936 174.900 -0.018 0.000 0.977 41 G CA -0.015 45.074 45.100 -0.017 0.000 0.641 41 G HN 0.515 nan 8.290 nan 0.000 0.533 42 K N 0.028 120.416 120.400 -0.020 0.000 2.328 42 K HA 0.800 5.121 4.320 0.002 0.000 0.246 42 K C 0.308 176.894 176.600 -0.023 0.000 0.955 42 K CA -0.235 56.042 56.287 -0.016 0.000 0.817 42 K CB 1.720 34.215 32.500 -0.009 0.000 1.208 42 K HN 0.763 nan 8.250 nan 0.000 0.432 43 A N 2.899 125.709 122.820 -0.017 0.000 2.524 43 A HA 0.292 4.613 4.320 0.002 0.000 0.250 43 A C -2.041 175.539 177.584 -0.006 0.000 1.078 43 A CA -0.723 51.303 52.037 -0.018 0.000 0.761 43 A CB -0.824 18.174 19.000 -0.004 0.000 1.012 43 A HN 0.320 nan 8.150 nan 0.000 0.500 44 P HA 0.120 nan 4.420 nan 0.000 0.264 44 P C -0.439 176.948 177.300 0.144 0.000 1.183 44 P CA 0.317 63.431 63.100 0.022 0.000 0.763 44 P CB 0.397 32.037 31.700 -0.101 0.000 0.807 45 K N 3.277 123.791 120.400 0.190 0.000 2.376 45 K HA 0.358 4.679 4.320 0.002 0.000 0.257 45 K C -0.950 175.748 176.600 0.165 0.000 0.939 45 K CA -1.004 55.379 56.287 0.160 0.000 0.809 45 K CB 0.767 33.303 32.500 0.059 0.000 1.121 45 K HN 0.209 nan 8.250 nan 0.000 0.425 46 L N 6.169 127.426 121.223 0.057 0.000 2.477 46 L HA 0.096 4.437 4.340 0.002 0.000 0.272 46 L C 0.215 177.039 176.870 -0.076 0.000 1.157 46 L CA 0.601 55.301 54.840 -0.233 0.000 0.889 46 L CB 0.341 42.216 42.059 -0.307 0.000 1.158 46 L HN 0.861 nan 8.230 nan 0.000 0.473 47 L N 5.264 126.465 121.223 -0.037 0.000 2.362 47 L HA 0.301 4.642 4.340 0.002 0.000 0.204 47 L C 0.277 177.220 176.870 0.121 0.000 1.060 47 L CA 0.287 55.138 54.840 0.019 0.000 0.827 47 L CB 0.124 42.176 42.059 -0.012 0.000 1.027 47 L HN 0.448 nan 8.230 nan 0.000 0.474 48 I N -0.455 120.234 120.570 0.199 0.000 2.582 48 I HA 0.283 4.454 4.170 0.002 0.000 0.292 48 I C -1.170 175.099 176.117 0.253 0.000 1.066 48 I CA -0.880 60.571 61.300 0.251 0.000 1.053 48 I CB 2.214 40.444 38.000 0.383 0.000 1.241 48 I HN -0.050 nan 8.210 nan 0.000 0.421 49 Y N 1.556 121.913 120.300 0.095 0.000 2.634 49 Y HA 0.556 5.107 4.550 0.001 0.000 0.340 49 Y C 0.110 176.100 175.900 0.150 0.000 1.058 49 Y CA -1.746 56.404 58.100 0.083 0.000 1.081 49 Y CB 0.609 39.063 38.460 -0.010 0.000 1.295 49 Y HN 0.641 nan 8.280 nan 0.000 0.487 50 D N 0.648 121.227 120.400 0.299 0.000 2.811 50 D HA -0.223 4.418 4.640 0.002 0.000 0.231 50 D C 1.029 177.329 176.300 -0.000 0.000 1.157 50 D CA 2.279 56.343 54.000 0.108 0.000 0.716 50 D CB -1.101 39.726 40.800 0.046 0.000 1.077 50 D HN 1.672 nan 8.370 nan 0.000 0.428 51 A N -1.740 121.119 122.820 0.066 0.000 3.870 51 A HA -0.356 3.965 4.320 0.002 0.000 0.246 51 A C 1.743 179.452 177.584 0.207 0.000 0.669 51 A CA 2.840 54.989 52.037 0.186 0.000 1.221 51 A CB -2.059 17.102 19.000 0.269 0.000 1.199 51 A HN 1.410 nan 8.150 nan 0.000 0.685 52 S N -1.534 114.192 115.700 0.044 0.000 2.817 52 S HA 0.315 4.786 4.470 0.002 0.000 0.262 52 S C -0.132 174.408 174.600 -0.100 0.000 1.051 52 S CA 0.363 58.568 58.200 0.009 0.000 1.185 52 S CB -0.431 62.771 63.200 0.004 0.000 1.152 52 S HN 0.684 nan 8.310 nan 0.000 0.653 53 N N 1.391 119.913 118.700 -0.297 0.000 2.456 53 N HA 0.545 5.286 4.740 0.002 0.000 0.288 53 N C -1.602 173.711 175.510 -0.329 0.000 1.059 53 N CA -0.629 52.139 53.050 -0.470 0.000 0.946 53 N CB 0.975 38.785 38.487 -1.129 0.000 1.150 53 N HN 0.074 nan 8.380 nan 0.000 0.479 54 L N 2.218 123.394 121.223 -0.079 0.000 2.312 54 L HA 0.240 4.581 4.340 0.002 0.000 0.281 54 L C 0.818 177.801 176.870 0.187 0.000 1.070 54 L CA -0.141 54.739 54.840 0.066 0.000 0.805 54 L CB 0.830 42.927 42.059 0.064 0.000 1.174 54 L HN 0.437 nan 8.230 nan 0.000 0.434 55 E N 0.712 121.033 120.200 0.202 0.000 2.376 55 E HA 0.184 4.535 4.350 0.002 0.000 0.254 55 E C -0.448 176.208 176.600 0.094 0.000 1.213 55 E CA -0.257 56.244 56.400 0.168 0.000 0.945 55 E CB 0.653 30.413 29.700 0.100 0.000 1.057 55 E HN 0.502 nan 8.360 nan 0.000 0.479 56 T N 0.578 115.171 114.554 0.065 0.000 2.908 56 T HA 0.269 4.620 4.350 0.002 0.000 0.301 56 T C 1.089 175.814 174.700 0.041 0.000 1.019 56 T CA 0.892 63.021 62.100 0.048 0.000 1.152 56 T CB 0.235 69.122 68.868 0.031 0.000 0.966 56 T HN 0.664 nan 8.240 nan 0.000 0.540 57 G N 2.250 111.077 108.800 0.045 0.000 2.205 57 G HA2 -0.267 3.694 3.960 0.002 0.000 0.261 57 G HA3 -0.267 3.694 3.960 0.002 0.000 0.261 57 G C 0.286 175.220 174.900 0.057 0.000 0.980 57 G CA -0.034 45.093 45.100 0.046 0.000 0.632 57 G HN 0.794 nan 8.290 nan 0.000 0.533 58 V N 3.038 122.984 119.914 0.054 0.000 2.479 58 V HA 0.345 4.466 4.120 0.002 0.000 0.281 58 V C -0.975 175.205 176.094 0.143 0.000 1.031 58 V CA -0.814 61.521 62.300 0.057 0.000 1.038 58 V CB 0.835 32.664 31.823 0.010 0.000 0.981 58 V HN 0.216 nan 8.190 nan 0.000 0.478 59 P HA 0.123 nan 4.420 nan 0.000 0.272 59 P C 0.872 178.299 177.300 0.211 0.000 1.223 59 P CA -0.209 63.025 63.100 0.224 0.000 0.784 59 P CB 0.529 32.383 31.700 0.256 0.000 0.923 60 S N 1.832 117.586 115.700 0.090 0.000 2.507 60 S HA -0.173 4.297 4.470 0.002 0.000 0.235 60 S C 1.467 176.051 174.600 -0.027 0.000 0.988 60 S CA 0.445 58.668 58.200 0.038 0.000 0.944 60 S CB -0.749 62.455 63.200 0.007 0.000 0.762 60 S HN 0.556 nan 8.310 nan 0.000 0.526 61 R N -0.057 120.390 120.500 -0.089 0.000 2.285 61 R HA 0.111 4.452 4.340 0.002 0.000 0.213 61 R C -0.453 175.588 176.300 -0.433 0.000 1.068 61 R CA 0.416 56.352 56.100 -0.274 0.000 1.004 61 R CB -0.592 29.484 30.300 -0.372 0.000 0.873 61 R HN 0.408 nan 8.270 nan 0.000 0.467 62 F N 1.774 121.623 119.950 -0.168 0.000 2.404 62 F HA 0.336 4.864 4.527 0.001 0.000 0.339 62 F C 0.500 176.133 175.800 -0.279 0.000 1.105 62 F CA -0.366 57.455 58.000 -0.298 0.000 1.087 62 F CB 1.729 40.629 39.000 -0.166 0.000 1.143 62 F HN 0.080 nan 8.300 nan 0.000 0.491 63 S N 1.106 116.656 115.700 -0.250 0.000 2.607 63 S HA 0.947 5.418 4.470 0.002 0.000 0.273 63 S C -0.752 173.706 174.600 -0.236 0.000 1.148 63 S CA -0.837 57.258 58.200 -0.174 0.000 0.833 63 S CB 1.800 64.912 63.200 -0.148 0.000 1.130 63 S HN 0.949 nan 8.310 nan 0.000 0.470 64 G N 0.099 108.859 108.800 -0.067 0.000 2.620 64 G HA2 0.743 4.704 3.960 0.002 0.000 0.301 64 G HA3 0.743 4.704 3.960 0.002 0.000 0.301 64 G C -0.845 174.112 174.900 0.094 0.000 1.347 64 G CA -0.385 44.740 45.100 0.043 0.000 0.971 64 G HN 1.602 nan 8.290 nan 0.000 0.488 65 S N -0.787 115.014 115.700 0.167 0.000 2.638 65 S HA 0.965 5.436 4.470 0.002 0.000 0.274 65 S C -0.104 174.620 174.600 0.206 0.000 1.157 65 S CA -0.020 58.261 58.200 0.137 0.000 0.826 65 S CB 1.756 64.979 63.200 0.040 0.000 1.139 65 S HN 2.679 nan 8.310 nan 0.000 0.474 66 G N 0.095 108.935 108.800 0.066 0.000 2.459 66 G HA2 0.459 4.420 3.960 0.002 0.000 0.685 66 G HA3 0.459 4.420 3.960 0.002 0.000 0.685 66 G C -0.661 174.110 174.900 -0.216 0.000 1.303 66 G CA -0.151 44.846 45.100 -0.172 0.000 0.907 66 G HN 2.244 nan 8.290 nan 0.000 0.632 67 S N -0.756 114.629 115.700 -0.525 0.000 2.596 67 S HA 0.998 5.469 4.470 0.002 0.000 0.270 67 S C 1.025 175.367 174.600 -0.431 0.000 1.155 67 S CA 0.649 58.676 58.200 -0.288 0.000 0.827 67 S CB 1.464 64.591 63.200 -0.121 0.000 1.130 67 S HN 3.017 nan 8.310 nan 0.000 0.467 68 G N 1.525 110.267 108.800 -0.097 0.000 3.377 68 G HA2 -0.358 3.603 3.960 0.002 0.000 0.304 68 G HA3 -0.358 3.603 3.960 0.002 0.000 0.304 68 G C 0.878 175.792 174.900 0.023 0.000 1.366 68 G CA 1.576 46.649 45.100 -0.044 0.000 1.020 68 G HN 2.176 nan 8.290 nan 0.000 0.621 69 T N -2.023 112.460 114.554 -0.118 0.000 2.975 69 T HA 0.496 4.847 4.350 0.002 0.000 0.261 69 T C 0.101 174.776 174.700 -0.042 0.000 0.984 69 T CA 1.107 63.221 62.100 0.023 0.000 0.911 69 T CB 0.797 69.677 68.868 0.019 0.000 1.127 69 T HN 0.523 nan 8.240 nan 0.000 0.514 70 D N 0.313 120.461 120.400 -0.421 0.000 2.629 70 D HA 0.653 5.294 4.640 0.002 0.000 0.250 70 D C -1.447 174.500 176.300 -0.588 0.000 1.126 70 D CA -0.383 53.455 54.000 -0.269 0.000 0.852 70 D CB 1.585 42.301 40.800 -0.140 0.000 1.335 70 D HN 0.198 nan 8.370 nan 0.000 0.518 71 F N 0.269 120.308 119.950 0.147 0.000 2.599 71 F HA 0.648 5.176 4.527 0.002 0.000 0.311 71 F C 0.019 176.025 175.800 0.343 0.000 1.076 71 F CA -0.736 57.412 58.000 0.246 0.000 0.937 71 F CB 2.541 41.720 39.000 0.299 0.000 1.282 71 F HN 0.024 nan 8.300 nan 0.000 0.460 72 T N 1.831 116.671 114.554 0.477 0.000 2.916 72 T HA 0.456 4.807 4.350 0.002 0.000 0.298 72 T C -1.834 172.896 174.700 0.050 0.000 1.031 72 T CA -0.531 61.717 62.100 0.246 0.000 0.993 72 T CB 1.526 70.450 68.868 0.093 0.000 1.045 72 T HN 0.419 nan 8.240 nan 0.000 0.454 73 F N 2.458 122.091 119.950 -0.529 0.000 2.467 73 F HA 0.657 5.184 4.527 0.001 0.000 0.336 73 F C -0.471 175.038 175.800 -0.486 0.000 1.123 73 F CA -0.214 57.252 58.000 -0.891 0.000 0.964 73 F CB 1.486 39.289 39.000 -1.995 0.000 1.136 73 F HN 0.461 nan 8.300 nan 0.000 0.447 74 T N 7.343 121.377 114.554 -0.866 0.000 2.861 74 T HA 0.544 4.895 4.350 0.002 0.000 0.287 74 T C -0.515 173.717 174.700 -0.781 0.000 1.003 74 T CA -0.499 61.230 62.100 -0.618 0.000 0.977 74 T CB 1.443 70.091 68.868 -0.367 0.000 0.996 74 T HN 0.414 nan 8.240 nan 0.000 0.448 75 I N 2.841 123.039 120.570 -0.621 0.000 2.328 75 I HA 0.204 4.375 4.170 0.002 0.000 0.287 75 I C 1.578 177.439 176.117 -0.426 0.000 1.012 75 I CA -0.596 60.315 61.300 -0.648 0.000 1.195 75 I CB 1.698 39.333 38.000 -0.608 0.000 1.350 75 I HN 0.794 nan 8.210 nan 0.000 0.464 76 S N 2.975 118.444 115.700 -0.385 0.000 2.428 76 S HA -0.066 4.405 4.470 0.002 0.000 0.230 76 S C 0.905 175.381 174.600 -0.206 0.000 1.014 76 S CA 0.411 58.460 58.200 -0.252 0.000 0.957 76 S CB 0.077 63.152 63.200 -0.207 0.000 0.784 76 S HN 0.617 nan 8.310 nan 0.000 0.499 77 S N 0.639 116.201 115.700 -0.231 0.000 2.511 77 S HA 0.441 4.912 4.470 0.002 0.000 0.233 77 S C -0.919 173.577 174.600 -0.173 0.000 1.104 77 S CA -0.859 57.242 58.200 -0.165 0.000 1.129 77 S CB 0.429 63.551 63.200 -0.130 0.000 1.159 77 S HN 0.425 nan 8.310 nan 0.000 0.451 78 L N 4.855 125.992 121.223 -0.144 0.000 2.559 78 L HA 0.372 4.713 4.340 0.002 0.000 0.274 78 L C -0.100 176.732 176.870 -0.064 0.000 1.205 78 L CA 1.263 56.036 54.840 -0.113 0.000 0.907 78 L CB 0.398 42.418 42.059 -0.066 0.000 1.153 78 L HN 0.632 nan 8.230 nan 0.000 0.490 79 Q N 5.896 125.673 119.800 -0.038 0.000 2.297 79 Q HA 0.411 4.751 4.340 0.002 0.000 0.268 79 Q C -1.844 174.184 176.000 0.046 0.000 1.045 79 Q CA -2.077 53.729 55.803 0.005 0.000 0.861 79 Q CB 0.964 29.711 28.738 0.015 0.000 1.344 79 Q HN 0.373 nan 8.270 nan 0.000 0.452 80 P HA -0.222 nan 4.420 nan 0.000 0.216 80 P C 0.906 178.255 177.300 0.082 0.000 1.153 80 P CA 1.558 64.691 63.100 0.056 0.000 0.858 80 P CB 0.304 32.030 31.700 0.042 0.000 0.789 81 E N -0.730 119.525 120.200 0.093 0.000 2.515 81 E HA -0.157 4.194 4.350 0.002 0.000 0.201 81 E C 0.401 177.108 176.600 0.177 0.000 1.071 81 E CA 1.004 57.474 56.400 0.116 0.000 0.880 81 E CB -0.810 28.957 29.700 0.111 0.000 0.828 81 E HN 0.307 nan 8.360 nan 0.000 0.540 82 D N 0.807 121.333 120.400 0.209 0.000 2.350 82 D HA 0.075 4.716 4.640 0.002 0.000 0.213 82 D C 0.455 176.961 176.300 0.344 0.000 1.031 82 D CA -0.094 54.117 54.000 0.352 0.000 0.861 82 D CB 0.257 41.247 40.800 0.318 0.000 0.926 82 D HN 0.152 nan 8.370 nan 0.000 0.520 83 I N 1.840 122.535 120.570 0.208 0.000 2.587 83 I HA 0.285 4.456 4.170 0.002 0.000 0.284 83 I C 0.778 176.973 176.117 0.129 0.000 1.134 83 I CA -0.107 61.296 61.300 0.171 0.000 1.410 83 I CB -0.663 37.400 38.000 0.106 0.000 1.392 83 I HN -0.097 nan 8.210 nan 0.000 0.545 84 A N 5.188 128.081 122.820 0.122 0.000 2.456 84 A HA 0.636 4.956 4.320 0.002 0.000 0.294 84 A C -0.650 176.890 177.584 -0.073 0.000 1.057 84 A CA -0.648 51.356 52.037 -0.056 0.000 0.623 84 A CB 0.742 19.578 19.000 -0.273 0.000 1.338 84 A HN 0.451 nan 8.150 nan 0.000 0.464 85 T N 1.095 115.538 114.554 -0.186 0.000 2.794 85 T HA 0.638 4.989 4.350 0.002 0.000 0.280 85 T C -1.360 173.144 174.700 -0.328 0.000 0.987 85 T CA 0.267 62.285 62.100 -0.137 0.000 0.993 85 T CB 0.309 69.143 68.868 -0.058 0.000 0.939 85 T HN 0.359 nan 8.240 nan 0.000 0.449 86 Y N 1.655 121.909 120.300 -0.077 0.000 2.377 86 Y HA 0.525 5.076 4.550 0.001 0.000 0.339 86 Y C 0.408 176.220 175.900 -0.146 0.000 1.011 86 Y CA -0.805 57.270 58.100 -0.040 0.000 1.093 86 Y CB 1.297 39.686 38.460 -0.117 0.000 1.201 86 Y HN 0.692 nan 8.280 nan 0.000 0.455 87 H N 0.332 119.595 119.070 0.321 0.000 2.600 87 H HA 0.514 5.071 4.556 0.001 0.000 0.357 87 H C -0.731 174.754 175.328 0.262 0.000 1.106 87 H CA -1.142 55.085 56.048 0.299 0.000 1.193 87 H CB 1.168 31.096 29.762 0.277 0.000 1.594 87 H HN 0.887 nan 8.280 nan 0.000 0.526 88 c N 2.335 120.955 118.600 0.035 0.000 2.398 88 c HA 0.683 5.254 4.570 0.002 0.000 0.364 88 c C -0.172 173.764 174.090 -0.257 0.000 1.219 88 c CA -0.501 55.489 56.329 -0.565 0.000 2.312 88 c CB 0.612 42.326 42.510 -1.326 0.000 2.428 88 c HN 0.877 nan 8.230 nan 0.000 0.564 89 Q N 1.709 121.267 119.800 -0.402 0.000 2.289 89 Q HA 0.446 4.787 4.340 0.002 0.000 0.270 89 Q C -1.258 174.521 176.000 -0.368 0.000 1.038 89 Q CA -0.149 55.348 55.803 -0.511 0.000 0.812 89 Q CB 2.020 30.262 28.738 -0.826 0.000 1.300 89 Q HN 0.951 nan 8.270 nan 0.000 0.427 90 Q N 2.036 121.645 119.800 -0.319 0.000 2.230 90 Q HA 0.331 4.672 4.340 0.002 0.000 0.248 90 Q C -0.994 174.864 176.000 -0.237 0.000 0.915 90 Q CA -0.163 55.471 55.803 -0.282 0.000 0.900 90 Q CB 0.597 29.201 28.738 -0.224 0.000 1.229 90 Q HN 0.672 nan 8.270 nan 0.000 0.439 91 Y N -0.958 119.032 120.300 -0.516 0.000 2.685 91 Y HA 0.451 5.003 4.550 0.003 0.000 0.257 91 Y C -0.241 175.076 175.900 -0.972 0.000 1.053 91 Y CA -0.978 56.370 58.100 -1.253 0.000 1.106 91 Y CB -0.009 37.666 38.460 -1.308 0.000 1.193 91 Y HN 0.727 nan 8.280 nan 0.000 0.602 92 D N 1.231 121.321 120.400 -0.516 0.000 2.149 92 D HA 0.000 4.641 4.640 0.002 0.000 0.206 92 D C -0.354 175.920 176.300 -0.044 0.000 0.967 92 D CA 1.376 55.187 54.000 -0.315 0.000 0.848 92 D CB 0.342 41.107 40.800 -0.059 0.000 0.998 92 D HN 0.296 nan 8.370 nan 0.000 0.474 93 N N -0.154 118.624 118.700 0.130 0.000 2.352 93 N HA 0.311 5.052 4.740 0.002 0.000 0.291 93 N C -1.081 174.587 175.510 0.263 0.000 1.040 93 N CA -0.483 52.675 53.050 0.180 0.000 0.864 93 N CB 2.020 40.554 38.487 0.079 0.000 1.440 93 N HN 0.007 nan 8.380 nan 0.000 0.483 94 L N 2.694 123.974 121.223 0.095 0.000 2.456 94 L HA 0.298 4.639 4.340 0.002 0.000 0.272 94 L C -1.394 175.447 176.870 -0.048 0.000 1.189 94 L CA -1.212 53.532 54.840 -0.160 0.000 0.846 94 L CB -0.024 41.851 42.059 -0.306 0.000 1.111 94 L HN 0.342 nan 8.230 nan 0.000 0.475 95 P HA 0.023 nan 4.420 nan 0.000 0.276 95 P C -1.151 176.196 177.300 0.078 0.000 1.230 95 P CA -0.323 62.734 63.100 -0.071 0.000 0.776 95 P CB 0.361 32.047 31.700 -0.024 0.000 0.888 96 Y N 1.585 121.873 120.300 -0.020 0.000 2.576 96 Y HA 0.072 4.622 4.550 0.001 0.000 0.348 96 Y C 1.467 177.285 175.900 -0.138 0.000 1.212 96 Y CA -0.556 57.505 58.100 -0.064 0.000 1.683 96 Y CB -1.516 36.915 38.460 -0.048 0.000 1.484 96 Y HN 0.270 nan 8.280 nan 0.000 0.477 97 T N -0.643 113.939 114.554 0.047 0.000 2.904 97 T HA 0.547 4.898 4.350 0.002 0.000 0.290 97 T C -0.275 174.356 174.700 -0.114 0.000 1.018 97 T CA -0.567 61.556 62.100 0.038 0.000 1.075 97 T CB 0.971 69.874 68.868 0.058 0.000 0.986 97 T HN 0.171 nan 8.240 nan 0.000 0.523 98 F N 0.071 120.016 119.950 -0.007 0.000 2.470 98 F HA 0.604 5.133 4.527 0.002 0.000 0.329 98 F C 1.343 177.151 175.800 0.013 0.000 1.072 98 F CA -0.691 57.298 58.000 -0.019 0.000 0.989 98 F CB 1.263 40.218 39.000 -0.075 0.000 1.193 98 F HN 0.932 nan 8.300 nan 0.000 0.481 99 G N 0.690 109.619 108.800 0.216 0.000 2.651 99 G HA2 0.209 4.170 3.960 0.002 0.000 0.260 99 G HA3 0.209 4.170 3.960 0.002 0.000 0.260 99 G C 0.126 175.194 174.900 0.279 0.000 1.216 99 G CA -0.389 44.822 45.100 0.184 0.000 0.913 99 G HN 0.714 nan 8.290 nan 0.000 0.535 100 Q N -0.463 119.454 119.800 0.195 0.000 2.435 100 Q HA 0.337 4.678 4.340 0.002 0.000 0.207 100 Q C 1.227 177.329 176.000 0.170 0.000 0.956 100 Q CA 0.916 56.827 55.803 0.181 0.000 0.917 100 Q CB 0.230 29.035 28.738 0.112 0.000 0.997 100 Q HN 1.193 nan 8.270 nan 0.000 0.497 101 G N -0.537 108.298 108.800 0.059 0.000 2.675 101 G HA2 -0.111 3.850 3.960 0.002 0.000 0.686 101 G HA3 -0.111 3.850 3.960 0.002 0.000 0.686 101 G C -0.682 174.156 174.900 -0.105 0.000 1.215 101 G CA -0.614 44.268 45.100 -0.364 0.000 0.777 101 G HN -0.010 nan 8.290 nan 0.000 0.638 102 T N 1.633 116.141 114.554 -0.077 0.000 2.847 102 T HA 0.519 4.870 4.350 0.002 0.000 0.291 102 T C 0.113 174.865 174.700 0.088 0.000 0.998 102 T CA -0.614 61.520 62.100 0.057 0.000 0.967 102 T CB 1.657 70.604 68.868 0.132 0.000 0.954 102 T HN 0.701 nan 8.240 nan 0.000 0.441 103 K N 4.394 124.837 120.400 0.070 0.000 2.248 103 K HA 0.463 4.784 4.320 0.002 0.000 0.281 103 K C -0.569 176.101 176.600 0.116 0.000 1.054 103 K CA -0.577 55.760 56.287 0.083 0.000 0.903 103 K CB 0.428 32.959 32.500 0.051 0.000 1.077 103 K HN 0.527 nan 8.250 nan 0.000 0.474 104 L N 4.062 125.387 121.223 0.170 0.000 2.312 104 L HA 0.385 4.726 4.340 0.002 0.000 0.281 104 L C -0.124 176.815 176.870 0.115 0.000 1.070 104 L CA -0.404 54.532 54.840 0.161 0.000 0.805 104 L CB 1.382 43.592 42.059 0.251 0.000 1.174 104 L HN 0.724 nan 8.230 nan 0.000 0.434 105 E N 2.304 122.554 120.200 0.083 0.000 2.393 105 E HA 0.476 4.827 4.350 0.002 0.000 0.273 105 E C -1.093 175.537 176.600 0.051 0.000 0.918 105 E CA -0.911 55.527 56.400 0.063 0.000 0.773 105 E CB 2.899 32.628 29.700 0.048 0.000 1.275 105 E HN 0.319 nan 8.360 nan 0.000 0.451 106 I N 2.464 123.060 120.570 0.043 0.000 2.496 106 I HA 0.067 4.238 4.170 0.002 0.000 0.285 106 I C 0.898 177.029 176.117 0.024 0.000 1.080 106 I CA 0.049 61.368 61.300 0.031 0.000 1.404 106 I CB 0.470 38.488 38.000 0.029 0.000 1.403 106 I HN 0.549 nan 8.210 nan 0.000 0.539 107 K N 0.000 120.411 120.400 0.018 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.295 56.287 0.014 0.000 0.838 107 K CB 0.000 32.505 32.500 0.009 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543