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_C 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 0.011 0.000 0.612 1 D N 1.869 122.280 120.400 0.019 0.000 2.400 1 D HA 0.292 4.933 4.640 0.002 0.000 0.238 1 D C 0.613 176.931 176.300 0.030 0.000 1.157 1 D CA -0.135 53.880 54.000 0.025 0.000 0.889 1 D CB 0.654 41.470 40.800 0.026 0.000 1.199 1 D HN 0.490 nan 8.370 nan 0.000 0.436 2 I N 2.107 122.698 120.570 0.034 0.000 2.556 2 I HA -0.067 4.105 4.170 0.002 0.000 0.284 2 I C 0.655 176.792 176.117 0.034 0.000 1.114 2 I CA -0.148 61.172 61.300 0.033 0.000 1.418 2 I CB 0.345 38.364 38.000 0.031 0.000 1.394 2 I HN -0.059 nan 8.210 nan 0.000 0.552 3 Q N 7.113 126.935 119.800 0.036 0.000 2.331 3 Q HA 0.418 4.759 4.340 0.002 0.000 0.257 3 Q C -0.596 175.429 176.000 0.042 0.000 0.957 3 Q CA -0.424 55.403 55.803 0.041 0.000 0.923 3 Q CB 1.711 30.473 28.738 0.041 0.000 1.212 3 Q HN 0.442 nan 8.270 nan 0.000 0.443 4 M N 2.086 121.712 119.600 0.043 0.000 2.113 4 M HA 0.311 4.792 4.480 0.002 0.000 0.352 4 M C -0.233 176.105 176.300 0.063 0.000 1.170 4 M CA -0.313 55.010 55.300 0.039 0.000 1.053 4 M CB 0.960 33.565 32.600 0.008 0.000 1.601 4 M HN 0.226 nan 8.290 nan 0.000 0.459 5 T N 3.429 118.027 114.554 0.075 0.000 2.821 5 T HA 0.390 4.741 4.350 0.002 0.000 0.307 5 T C -0.148 174.617 174.700 0.109 0.000 1.034 5 T CA -0.501 61.651 62.100 0.085 0.000 0.953 5 T CB 1.131 70.046 68.868 0.078 0.000 0.968 5 T HN 0.573 nan 8.240 nan 0.000 0.462 6 Q N 2.347 122.217 119.800 0.116 0.000 2.256 6 Q HA 0.640 4.981 4.340 0.002 0.000 0.257 6 Q C -1.052 175.032 176.000 0.141 0.000 0.936 6 Q CA -0.543 55.353 55.803 0.154 0.000 0.903 6 Q CB 0.883 29.717 28.738 0.160 0.000 1.263 6 Q HN 0.647 nan 8.270 nan 0.000 0.440 7 S N 4.487 120.283 115.700 0.159 0.000 2.549 7 S HA 0.629 5.100 4.470 0.002 0.000 0.280 7 S C -2.662 172.012 174.600 0.124 0.000 1.109 7 S CA -1.137 57.135 58.200 0.121 0.000 0.905 7 S CB 1.880 65.141 63.200 0.101 0.000 1.081 7 S HN 0.584 nan 8.310 nan 0.000 0.477 8 P HA 0.445 nan 4.420 nan 0.000 0.297 8 P C 0.229 177.574 177.300 0.075 0.000 1.307 8 P CA -0.593 62.552 63.100 0.075 0.000 0.773 8 P CB 0.668 32.403 31.700 0.058 0.000 1.265 9 S N -1.106 114.631 115.700 0.061 0.000 2.395 9 S HA 0.028 4.499 4.470 0.002 0.000 0.225 9 S C 0.988 175.619 174.600 0.052 0.000 1.027 9 S CA 0.995 59.228 58.200 0.054 0.000 0.965 9 S CB -0.406 62.822 63.200 0.047 0.000 0.812 9 S HN 0.780 nan 8.310 nan 0.000 0.482 10 S N 0.274 116.005 115.700 0.052 0.000 2.565 10 S HA 0.730 5.201 4.470 0.002 0.000 0.269 10 S C -1.410 173.220 174.600 0.050 0.000 1.153 10 S CA -1.176 57.056 58.200 0.054 0.000 0.835 10 S CB 1.783 65.010 63.200 0.045 0.000 1.122 10 S HN 0.334 nan 8.310 nan 0.000 0.462 11 L N -1.689 119.566 121.223 0.054 0.000 2.540 11 L HA 0.974 5.315 4.340 0.002 0.000 0.256 11 L C -0.931 175.964 176.870 0.042 0.000 1.001 11 L CA -0.624 54.242 54.840 0.042 0.000 0.843 11 L CB 1.626 43.707 42.059 0.037 0.000 1.436 11 L HN 0.623 nan 8.230 nan 0.000 0.410 12 S N 0.427 116.145 115.700 0.030 0.000 2.503 12 S HA 1.003 5.474 4.470 0.002 0.000 0.301 12 S C -0.419 174.191 174.600 0.018 0.000 1.087 12 S CA 0.032 58.248 58.200 0.027 0.000 1.042 12 S CB 1.613 64.827 63.200 0.023 0.000 1.043 12 S HN 1.165 nan 8.310 nan 0.000 0.489 13 A N 1.896 124.725 122.820 0.016 0.000 2.568 13 A HA 0.878 5.199 4.320 0.002 0.000 0.291 13 A C -0.822 176.763 177.584 0.003 0.000 1.159 13 A CA -0.734 51.305 52.037 0.003 0.000 0.679 13 A CB 1.120 20.116 19.000 -0.007 0.000 1.285 13 A HN 0.614 nan 8.150 nan 0.000 0.428 14 S N -0.599 115.097 115.700 -0.007 0.000 2.638 14 S HA 0.554 5.026 4.470 0.002 0.000 0.298 14 S C -0.071 174.521 174.600 -0.014 0.000 1.111 14 S CA -0.566 57.630 58.200 -0.007 0.000 1.027 14 S CB 1.572 64.767 63.200 -0.009 0.000 1.064 14 S HN 0.776 nan 8.310 nan 0.000 0.525 15 V N 2.194 122.103 119.914 -0.009 0.000 2.644 15 V HA 0.310 4.431 4.120 0.002 0.000 0.305 15 V C 1.521 177.598 176.094 -0.028 0.000 1.053 15 V CA 1.827 64.118 62.300 -0.016 0.000 1.186 15 V CB -0.063 31.755 31.823 -0.007 0.000 0.895 15 V HN 1.309 nan 8.190 nan 0.000 0.490 16 G N 3.662 112.435 108.800 -0.044 0.000 2.241 16 G HA2 -0.192 3.769 3.960 0.002 0.000 0.244 16 G HA3 -0.192 3.769 3.960 0.002 0.000 0.244 16 G C 0.019 174.880 174.900 -0.064 0.000 0.998 16 G CA 0.097 45.165 45.100 -0.053 0.000 0.621 16 G HN 0.665 nan 8.290 nan 0.000 0.519 17 D N 0.377 120.741 120.400 -0.060 0.000 2.362 17 D HA 0.417 5.058 4.640 0.002 0.000 0.242 17 D C 0.859 177.103 176.300 -0.093 0.000 1.132 17 D CA -0.258 53.704 54.000 -0.064 0.000 0.907 17 D CB 0.652 41.423 40.800 -0.048 0.000 1.195 17 D HN 0.386 nan 8.370 nan 0.000 0.429 18 R N 1.137 121.581 120.500 -0.095 0.000 2.340 18 R HA 0.343 4.684 4.340 0.002 0.000 0.300 18 R C -1.153 175.078 176.300 -0.115 0.000 1.069 18 R CA -0.408 55.618 56.100 -0.123 0.000 0.984 18 R CB 0.476 30.710 30.300 -0.110 0.000 1.003 18 R HN 0.136 nan 8.270 nan 0.000 0.459 19 V N 3.836 123.658 119.914 -0.154 0.000 2.459 19 V HA 0.368 4.489 4.120 0.002 0.000 0.295 19 V C -0.456 175.546 176.094 -0.153 0.000 1.029 19 V CA -0.497 61.725 62.300 -0.129 0.000 0.874 19 V CB 2.121 33.864 31.823 -0.133 0.000 0.985 19 V HN 0.856 nan 8.190 nan 0.000 0.438 20 T N 6.203 120.700 114.554 -0.094 0.000 2.881 20 T HA 0.678 5.029 4.350 0.002 0.000 0.291 20 T C -0.576 174.111 174.700 -0.022 0.000 0.990 20 T CA -0.196 61.853 62.100 -0.085 0.000 0.976 20 T CB 1.135 69.964 68.868 -0.065 0.000 0.970 20 T HN 0.365 nan 8.240 nan 0.000 0.438 21 I N 3.036 123.600 120.570 -0.010 0.000 2.569 21 I HA 0.570 4.741 4.170 0.002 0.000 0.296 21 I C 0.430 176.630 176.117 0.138 0.000 1.028 21 I CA -0.787 60.553 61.300 0.066 0.000 1.082 21 I CB 2.412 40.445 38.000 0.054 0.000 1.264 21 I HN 0.682 nan 8.210 nan 0.000 0.429 22 T N 1.281 115.979 114.554 0.240 0.000 2.924 22 T HA 0.630 4.981 4.350 0.002 0.000 0.291 22 T C -0.935 174.034 174.700 0.447 0.000 1.045 22 T CA -0.806 61.496 62.100 0.336 0.000 1.015 22 T CB 1.902 70.892 68.868 0.204 0.000 1.103 22 T HN 0.690 nan 8.240 nan 0.000 0.496 23 c N 2.445 121.330 118.600 0.476 0.000 2.516 23 c HA 0.670 5.241 4.570 0.002 0.000 0.338 23 c C -0.789 173.490 174.090 0.313 0.000 1.132 23 c CA -0.325 56.199 56.329 0.324 0.000 1.310 23 c CB 0.696 43.293 42.510 0.145 0.000 1.898 23 c HN 1.150 nan 8.230 nan 0.000 0.452 24 Q N 4.231 124.155 119.800 0.208 0.000 2.309 24 Q HA 0.766 5.107 4.340 0.002 0.000 0.264 24 Q C -0.648 175.442 176.000 0.149 0.000 1.008 24 Q CA -0.329 55.590 55.803 0.193 0.000 0.853 24 Q CB 1.955 30.768 28.738 0.125 0.000 1.314 24 Q HN 0.964 nan 8.270 nan 0.000 0.448 25 A N 1.814 124.736 122.820 0.171 0.000 2.312 25 A HA 0.389 4.710 4.320 0.002 0.000 0.328 25 A C 0.616 178.250 177.584 0.084 0.000 1.158 25 A CA -0.194 51.906 52.037 0.106 0.000 0.821 25 A CB 1.108 20.178 19.000 0.117 0.000 1.170 25 A HN 0.945 nan 8.150 nan 0.000 0.490 26 S N 0.459 116.195 115.700 0.059 0.000 2.555 26 S HA 0.071 4.542 4.470 0.002 0.000 0.230 26 S C 0.520 175.147 174.600 0.045 0.000 0.978 26 S CA 0.809 59.038 58.200 0.048 0.000 0.934 26 S CB -0.547 62.677 63.200 0.040 0.000 0.766 26 S HN 0.930 nan 8.310 nan 0.000 0.533 27 Q N -0.655 119.175 119.800 0.051 0.000 2.590 27 Q HA 0.387 4.728 4.340 0.002 0.000 0.295 27 Q C -1.950 174.086 176.000 0.061 0.000 0.973 27 Q CA -1.040 54.791 55.803 0.046 0.000 0.768 27 Q CB 0.425 29.185 28.738 0.038 0.000 1.479 27 Q HN 0.018 nan 8.270 nan 0.000 0.419 28 D N 1.683 122.115 120.400 0.052 0.000 2.401 28 D HA 0.117 4.758 4.640 0.002 0.000 0.254 28 D C 0.413 176.757 176.300 0.074 0.000 1.192 28 D CA 0.149 54.186 54.000 0.061 0.000 0.885 28 D CB 0.641 41.462 40.800 0.036 0.000 1.147 28 D HN 0.602 nan 8.370 nan 0.000 0.478 29 I N 1.047 121.681 120.570 0.107 0.000 3.927 29 I HA 0.174 4.345 4.170 0.002 0.000 0.332 29 I C 0.927 177.083 176.117 0.065 0.000 1.485 29 I CA -0.692 60.657 61.300 0.083 0.000 1.131 29 I CB 0.273 38.279 38.000 0.011 0.000 1.092 29 I HN 0.331 nan 8.210 nan 0.000 0.410 30 S N 3.706 119.432 115.700 0.043 0.000 4.116 30 S HA -0.356 4.116 4.470 0.002 0.000 0.623 30 S C 0.762 175.333 174.600 -0.049 0.000 1.933 30 S CA 2.129 60.280 58.200 -0.081 0.000 4.224 30 S CB -1.656 61.385 63.200 -0.265 0.000 0.208 30 S HN 0.978 nan 8.310 nan 0.000 0.527 31 N N -0.104 118.397 118.700 -0.331 0.000 2.235 31 N HA 0.270 5.011 4.740 0.002 0.000 0.231 31 N C -0.480 174.799 175.510 -0.385 0.000 1.177 31 N CA -0.250 52.701 53.050 -0.165 0.000 0.874 31 N CB 0.080 38.495 38.487 -0.120 0.000 1.097 31 N HN 0.447 nan 8.380 nan 0.000 0.518 32 Y N 1.638 121.710 120.300 -0.380 0.000 2.734 32 Y HA 0.285 4.837 4.550 0.002 0.000 0.353 32 Y C -0.314 175.017 175.900 -0.949 0.000 1.244 32 Y CA -0.542 56.984 58.100 -0.957 0.000 1.950 32 Y CB -0.353 37.420 38.460 -1.144 0.000 2.028 32 Y HN 0.265 nan 8.280 nan 0.000 0.421 33 L N 2.040 123.006 121.223 -0.428 0.000 2.410 33 L HA 0.567 4.908 4.340 0.002 0.000 0.270 33 L C -1.133 175.668 176.870 -0.115 0.000 0.983 33 L CA -0.490 54.081 54.840 -0.447 0.000 0.822 33 L CB 1.271 42.709 42.059 -1.035 0.000 1.285 33 L HN 0.169 nan 8.230 nan 0.000 0.409 34 N N 3.216 121.828 118.700 -0.147 0.000 2.430 34 N HA 0.497 5.238 4.740 0.002 0.000 0.298 34 N C -1.794 173.469 175.510 -0.412 0.000 1.130 34 N CA -0.138 52.798 53.050 -0.189 0.000 0.894 34 N CB 1.550 39.861 38.487 -0.293 0.000 1.209 34 N HN 0.500 nan 8.380 nan 0.000 0.503 35 W N 1.180 122.397 121.300 -0.138 0.000 2.600 35 W HA 0.428 5.089 4.660 0.002 0.000 0.325 35 W C -0.662 175.758 176.519 -0.166 0.000 1.034 35 W CA -0.545 56.741 57.345 -0.099 0.000 1.226 35 W CB 0.816 30.192 29.460 -0.141 0.000 1.379 35 W HN 0.386 nan 8.180 nan 0.000 0.466 36 Y N 1.198 121.652 120.300 0.256 0.000 2.528 36 Y HA 0.432 4.983 4.550 0.001 0.000 0.335 36 Y C 0.091 176.049 175.900 0.097 0.000 1.093 36 Y CA -1.214 56.990 58.100 0.173 0.000 1.134 36 Y CB 2.003 40.574 38.460 0.186 0.000 1.253 36 Y HN 0.272 nan 8.280 nan 0.000 0.478 37 Q N 2.603 122.489 119.800 0.142 0.000 2.330 37 Q HA 0.334 4.676 4.340 0.002 0.000 0.269 37 Q C -1.613 174.314 176.000 -0.122 0.000 1.022 37 Q CA -0.814 54.862 55.803 -0.212 0.000 0.796 37 Q CB 1.854 30.489 28.738 -0.173 0.000 1.271 37 Q HN 0.789 nan 8.270 nan 0.000 0.450 38 Q N 3.586 123.272 119.800 -0.190 0.000 2.340 38 Q HA 0.449 4.791 4.340 0.002 0.000 0.268 38 Q C -1.563 174.380 176.000 -0.094 0.000 1.031 38 Q CA -0.591 55.164 55.803 -0.080 0.000 0.804 38 Q CB 1.656 30.386 28.738 -0.013 0.000 1.286 38 Q HN 0.520 nan 8.270 nan 0.000 0.448 39 K N 3.698 124.066 120.400 -0.053 0.000 2.259 39 K HA 0.516 4.837 4.320 0.002 0.000 0.249 39 K C -2.616 173.972 176.600 -0.021 0.000 0.942 39 K CA -2.152 54.115 56.287 -0.032 0.000 0.816 39 K CB 1.669 34.160 32.500 -0.017 0.000 1.155 39 K HN 0.438 nan 8.250 nan 0.000 0.428 40 P HA -0.078 nan 4.420 nan 0.000 0.261 40 P C 0.558 177.850 177.300 -0.013 0.000 1.183 40 P CA 1.131 64.224 63.100 -0.012 0.000 0.761 40 P CB 0.327 32.024 31.700 -0.004 0.000 0.785 41 G N 1.556 110.344 108.800 -0.019 0.000 2.179 41 G HA2 -0.214 3.747 3.960 0.002 0.000 0.260 41 G HA3 -0.214 3.747 3.960 0.002 0.000 0.260 41 G C 0.068 174.957 174.900 -0.019 0.000 0.977 41 G CA -0.032 45.057 45.100 -0.019 0.000 0.641 41 G HN 0.521 nan 8.290 nan 0.000 0.533 42 K N 0.128 120.515 120.400 -0.021 0.000 2.281 42 K HA 0.784 5.105 4.320 0.002 0.000 0.242 42 K C 0.326 176.911 176.600 -0.026 0.000 0.971 42 K CA -0.220 56.056 56.287 -0.018 0.000 0.834 42 K CB 1.803 34.296 32.500 -0.011 0.000 1.181 42 K HN 0.732 nan 8.250 nan 0.000 0.435 43 A N 2.963 125.771 122.820 -0.020 0.000 2.524 43 A HA 0.264 4.585 4.320 0.002 0.000 0.250 43 A C -2.106 175.471 177.584 -0.011 0.000 1.078 43 A CA -0.754 51.270 52.037 -0.023 0.000 0.761 43 A CB -0.762 18.233 19.000 -0.008 0.000 1.012 43 A HN 0.304 nan 8.150 nan 0.000 0.500 44 P HA 0.088 nan 4.420 nan 0.000 0.265 44 P C -0.408 176.969 177.300 0.128 0.000 1.187 44 P CA 0.324 63.430 63.100 0.010 0.000 0.766 44 P CB 0.412 32.044 31.700 -0.113 0.000 0.820 45 K N 3.414 123.926 120.400 0.187 0.000 2.345 45 K HA 0.378 4.699 4.320 0.002 0.000 0.255 45 K C -0.888 175.831 176.600 0.197 0.000 0.934 45 K CA -0.923 55.469 56.287 0.174 0.000 0.801 45 K CB 1.035 33.574 32.500 0.066 0.000 1.137 45 K HN 0.371 nan 8.250 nan 0.000 0.424 46 L N 6.769 128.042 121.223 0.084 0.000 2.433 46 L HA 0.105 4.446 4.340 0.002 0.000 0.275 46 L C 0.512 177.334 176.870 -0.079 0.000 1.128 46 L CA -0.073 54.618 54.840 -0.247 0.000 0.875 46 L CB 0.359 42.198 42.059 -0.367 0.000 1.171 46 L HN 0.831 nan 8.230 nan 0.000 0.463 47 L N 5.752 126.958 121.223 -0.029 0.000 2.221 47 L HA 0.239 4.580 4.340 0.002 0.000 0.202 47 L C 0.331 177.274 176.870 0.122 0.000 1.074 47 L CA 0.486 55.340 54.840 0.023 0.000 0.795 47 L CB 0.122 42.176 42.059 -0.009 0.000 0.960 47 L HN 0.511 nan 8.230 nan 0.000 0.458 48 I N -0.514 120.174 120.570 0.197 0.000 2.545 48 I HA 0.276 4.447 4.170 0.002 0.000 0.292 48 I C -1.083 175.178 176.117 0.241 0.000 1.040 48 I CA -0.886 60.562 61.300 0.246 0.000 1.068 48 I CB 2.116 40.347 38.000 0.386 0.000 1.251 48 I HN -0.047 nan 8.210 nan 0.000 0.424 49 Y N 1.677 122.030 120.300 0.088 0.000 2.634 49 Y HA 0.547 5.098 4.550 0.002 0.000 0.340 49 Y C 0.106 176.095 175.900 0.150 0.000 1.058 49 Y CA -1.648 56.497 58.100 0.075 0.000 1.081 49 Y CB 0.683 39.128 38.460 -0.024 0.000 1.295 49 Y HN 0.643 nan 8.280 nan 0.000 0.487 50 D N 0.847 121.425 120.400 0.297 0.000 2.751 50 D HA -0.231 4.410 4.640 0.002 0.000 0.233 50 D C 1.032 177.337 176.300 0.009 0.000 1.149 50 D CA 2.200 56.272 54.000 0.120 0.000 0.682 50 D CB -1.101 39.729 40.800 0.051 0.000 1.068 50 D HN 1.671 nan 8.370 nan 0.000 0.429 51 A N -1.554 121.311 122.820 0.075 0.000 3.870 51 A HA -0.357 3.964 4.320 0.002 0.000 0.246 51 A C 1.734 179.446 177.584 0.213 0.000 0.669 51 A CA 2.874 55.030 52.037 0.198 0.000 1.221 51 A CB -2.060 17.115 19.000 0.292 0.000 1.199 51 A HN 1.452 nan 8.150 nan 0.000 0.685 52 S N -1.737 113.992 115.700 0.049 0.000 2.817 52 S HA 0.339 4.810 4.470 0.002 0.000 0.262 52 S C -0.093 174.450 174.600 -0.094 0.000 1.051 52 S CA 0.332 58.541 58.200 0.014 0.000 1.185 52 S CB -0.033 63.173 63.200 0.010 0.000 1.152 52 S HN 0.545 nan 8.310 nan 0.000 0.653 53 N N 1.688 120.217 118.700 -0.284 0.000 2.498 53 N HA 0.629 5.370 4.740 0.002 0.000 0.287 53 N C -1.259 174.071 175.510 -0.300 0.000 1.097 53 N CA -0.366 52.415 53.050 -0.448 0.000 0.973 53 N CB 1.051 38.889 38.487 -1.081 0.000 1.153 53 N HN 0.175 nan 8.380 nan 0.000 0.472 54 L N 1.644 122.815 121.223 -0.086 0.000 2.309 54 L HA 0.310 4.651 4.340 0.002 0.000 0.282 54 L C 0.953 177.933 176.870 0.183 0.000 1.036 54 L CA -0.361 54.517 54.840 0.063 0.000 0.806 54 L CB 0.832 42.930 42.059 0.065 0.000 1.220 54 L HN 0.347 nan 8.230 nan 0.000 0.429 55 E N 0.637 120.958 120.200 0.202 0.000 2.405 55 E HA 0.217 4.568 4.350 0.002 0.000 0.253 55 E C -0.493 176.165 176.600 0.097 0.000 1.257 55 E CA -0.265 56.240 56.400 0.175 0.000 0.960 55 E CB 0.684 30.448 29.700 0.108 0.000 1.077 55 E HN 0.487 nan 8.360 nan 0.000 0.512 56 T N 0.415 115.009 114.554 0.066 0.000 2.888 56 T HA 0.304 4.655 4.350 0.002 0.000 0.301 56 T C 1.013 175.739 174.700 0.043 0.000 1.001 56 T CA 0.811 62.942 62.100 0.050 0.000 1.147 56 T CB 0.305 69.193 68.868 0.033 0.000 0.931 56 T HN 0.646 nan 8.240 nan 0.000 0.541 57 G N 2.347 111.176 108.800 0.048 0.000 2.179 57 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 57 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 57 G C 0.276 175.213 174.900 0.061 0.000 0.977 57 G CA -0.042 45.088 45.100 0.049 0.000 0.641 57 G HN 0.770 nan 8.290 nan 0.000 0.533 58 V N 3.008 122.957 119.914 0.060 0.000 2.479 58 V HA 0.351 4.472 4.120 0.002 0.000 0.281 58 V C -0.982 175.203 176.094 0.152 0.000 1.031 58 V CA -0.925 61.413 62.300 0.064 0.000 1.038 58 V CB 0.914 32.747 31.823 0.017 0.000 0.981 58 V HN 0.214 nan 8.190 nan 0.000 0.478 59 P HA 0.118 nan 4.420 nan 0.000 0.272 59 P C 0.888 178.316 177.300 0.213 0.000 1.223 59 P CA -0.213 63.022 63.100 0.224 0.000 0.784 59 P CB 0.528 32.369 31.700 0.236 0.000 0.923 60 S N 1.874 117.628 115.700 0.090 0.000 2.507 60 S HA -0.186 4.285 4.470 0.002 0.000 0.235 60 S C 1.484 176.069 174.600 -0.026 0.000 0.988 60 S CA 0.521 58.743 58.200 0.038 0.000 0.944 60 S CB -0.764 62.440 63.200 0.007 0.000 0.762 60 S HN 0.573 nan 8.310 nan 0.000 0.526 61 R N -0.066 120.382 120.500 -0.088 0.000 2.237 61 R HA 0.114 4.455 4.340 0.002 0.000 0.219 61 R C -0.402 175.648 176.300 -0.417 0.000 1.080 61 R CA 0.394 56.333 56.100 -0.269 0.000 0.995 61 R CB -0.594 29.483 30.300 -0.372 0.000 0.875 61 R HN 0.413 nan 8.270 nan 0.000 0.462 62 F N 1.900 121.753 119.950 -0.162 0.000 2.394 62 F HA 0.316 4.844 4.527 0.002 0.000 0.340 62 F C 0.528 176.168 175.800 -0.267 0.000 1.105 62 F CA -0.314 57.515 58.000 -0.285 0.000 1.124 62 F CB 1.652 40.558 39.000 -0.156 0.000 1.145 62 F HN 0.084 nan 8.300 nan 0.000 0.505 63 S N 1.072 116.633 115.700 -0.232 0.000 2.607 63 S HA 0.941 5.412 4.470 0.002 0.000 0.273 63 S C -0.735 173.734 174.600 -0.218 0.000 1.148 63 S CA -0.840 57.264 58.200 -0.161 0.000 0.833 63 S CB 1.777 64.894 63.200 -0.140 0.000 1.130 63 S HN 0.943 nan 8.310 nan 0.000 0.470 64 G N 0.114 108.882 108.800 -0.053 0.000 2.563 64 G HA2 0.750 4.711 3.960 0.002 0.000 0.302 64 G HA3 0.750 4.711 3.960 0.002 0.000 0.302 64 G C -0.823 174.135 174.900 0.096 0.000 1.301 64 G CA -0.411 44.719 45.100 0.050 0.000 0.965 64 G HN 1.589 nan 8.290 nan 0.000 0.480 65 S N -0.921 114.877 115.700 0.164 0.000 2.638 65 S HA 0.962 5.433 4.470 0.002 0.000 0.274 65 S C -0.134 174.584 174.600 0.195 0.000 1.157 65 S CA -0.035 58.243 58.200 0.129 0.000 0.826 65 S CB 1.784 65.005 63.200 0.035 0.000 1.139 65 S HN 2.669 nan 8.310 nan 0.000 0.474 66 G N -0.216 108.611 108.800 0.046 0.000 2.484 66 G HA2 0.411 4.372 3.960 0.002 0.000 0.685 66 G HA3 0.411 4.372 3.960 0.002 0.000 0.685 66 G C -0.732 174.002 174.900 -0.276 0.000 1.294 66 G CA -0.185 44.787 45.100 -0.212 0.000 0.879 66 G HN 1.647 nan 8.290 nan 0.000 0.646 67 S N -0.672 114.686 115.700 -0.569 0.000 2.550 67 S HA 0.909 5.380 4.470 0.002 0.000 0.270 67 S C 1.001 175.353 174.600 -0.412 0.000 1.145 67 S CA 1.399 59.409 58.200 -0.316 0.000 0.852 67 S CB 1.146 64.267 63.200 -0.131 0.000 1.119 67 S HN 2.947 nan 8.310 nan 0.000 0.465 68 G N 2.353 111.095 108.800 -0.097 0.000 3.487 68 G HA2 -0.335 3.626 3.960 0.002 0.000 0.295 68 G HA3 -0.335 3.626 3.960 0.002 0.000 0.295 68 G C 0.928 175.856 174.900 0.047 0.000 1.454 68 G CA 1.484 46.563 45.100 -0.035 0.000 1.039 68 G HN 1.852 nan 8.290 nan 0.000 0.624 69 T N -1.863 112.641 114.554 -0.084 0.000 2.959 69 T HA 0.489 4.840 4.350 0.002 0.000 0.254 69 T C 0.185 174.889 174.700 0.006 0.000 1.003 69 T CA 1.174 63.307 62.100 0.054 0.000 0.950 69 T CB 0.717 69.604 68.868 0.032 0.000 1.090 69 T HN 0.521 nan 8.240 nan 0.000 0.503 70 D N 0.246 120.422 120.400 -0.372 0.000 2.649 70 D HA 0.663 5.304 4.640 0.002 0.000 0.249 70 D C -1.446 174.502 176.300 -0.586 0.000 1.112 70 D CA -0.384 53.470 54.000 -0.244 0.000 0.850 70 D CB 1.595 42.316 40.800 -0.132 0.000 1.399 70 D HN 0.191 nan 8.370 nan 0.000 0.503 71 F N 0.205 120.243 119.950 0.146 0.000 2.613 71 F HA 0.619 5.146 4.527 0.001 0.000 0.310 71 F C -0.065 175.932 175.800 0.329 0.000 1.085 71 F CA -0.708 57.437 58.000 0.241 0.000 0.945 71 F CB 2.565 41.743 39.000 0.295 0.000 1.298 71 F HN 0.032 nan 8.300 nan 0.000 0.455 72 T N 1.960 116.791 114.554 0.461 0.000 2.886 72 T HA 0.467 4.818 4.350 0.002 0.000 0.292 72 T C -1.827 172.908 174.700 0.059 0.000 1.012 72 T CA -0.521 61.724 62.100 0.243 0.000 0.982 72 T CB 1.515 70.435 68.868 0.086 0.000 1.018 72 T HN 0.402 nan 8.240 nan 0.000 0.451 73 F N 2.471 122.115 119.950 -0.511 0.000 2.482 73 F HA 0.665 5.191 4.527 -0.001 0.000 0.331 73 F C -0.460 175.050 175.800 -0.482 0.000 1.115 73 F CA -0.234 57.243 58.000 -0.872 0.000 0.955 73 F CB 1.519 39.354 39.000 -1.942 0.000 1.136 73 F HN 0.466 nan 8.300 nan 0.000 0.452 74 T N 7.280 121.307 114.554 -0.878 0.000 2.886 74 T HA 0.545 4.896 4.350 0.002 0.000 0.292 74 T C -0.540 173.692 174.700 -0.780 0.000 1.012 74 T CA -0.502 61.223 62.100 -0.625 0.000 0.982 74 T CB 1.447 70.098 68.868 -0.362 0.000 1.018 74 T HN 0.413 nan 8.240 nan 0.000 0.451 75 I N 2.812 123.010 120.570 -0.620 0.000 2.328 75 I HA 0.212 4.383 4.170 0.002 0.000 0.287 75 I C 1.575 177.442 176.117 -0.417 0.000 1.012 75 I CA -0.604 60.317 61.300 -0.631 0.000 1.195 75 I CB 1.663 39.308 38.000 -0.592 0.000 1.350 75 I HN 0.796 nan 8.210 nan 0.000 0.464 76 S N 2.963 118.436 115.700 -0.378 0.000 2.406 76 S HA -0.060 4.411 4.470 0.002 0.000 0.228 76 S C 0.925 175.401 174.600 -0.206 0.000 1.020 76 S CA 0.364 58.415 58.200 -0.248 0.000 0.965 76 S CB 0.095 63.172 63.200 -0.204 0.000 0.798 76 S HN 0.607 nan 8.310 nan 0.000 0.488 77 S N 0.757 116.317 115.700 -0.234 0.000 2.571 77 S HA 0.459 4.930 4.470 0.002 0.000 0.238 77 S C -0.896 173.597 174.600 -0.179 0.000 1.153 77 S CA -0.848 57.250 58.200 -0.169 0.000 1.141 77 S CB 0.438 63.560 63.200 -0.130 0.000 1.133 77 S HN 0.418 nan 8.310 nan 0.000 0.464 78 L N 4.892 126.026 121.223 -0.148 0.000 2.559 78 L HA 0.345 4.686 4.340 0.002 0.000 0.274 78 L C -0.086 176.744 176.870 -0.067 0.000 1.205 78 L CA 1.286 56.057 54.840 -0.115 0.000 0.907 78 L CB 0.380 42.399 42.059 -0.067 0.000 1.153 78 L HN 0.628 nan 8.230 nan 0.000 0.490 79 Q N 6.012 125.786 119.800 -0.042 0.000 2.297 79 Q HA 0.406 4.747 4.340 0.002 0.000 0.268 79 Q C -1.827 174.200 176.000 0.045 0.000 1.045 79 Q CA -2.060 53.744 55.803 0.002 0.000 0.861 79 Q CB 1.020 29.763 28.738 0.010 0.000 1.344 79 Q HN 0.370 nan 8.270 nan 0.000 0.452 80 P HA -0.222 nan 4.420 nan 0.000 0.216 80 P C 0.904 178.254 177.300 0.082 0.000 1.153 80 P CA 1.550 64.684 63.100 0.056 0.000 0.858 80 P CB 0.290 32.015 31.700 0.042 0.000 0.789 81 E N -0.678 119.578 120.200 0.093 0.000 2.515 81 E HA -0.165 4.186 4.350 0.002 0.000 0.201 81 E C 0.409 177.115 176.600 0.177 0.000 1.071 81 E CA 1.022 57.492 56.400 0.116 0.000 0.880 81 E CB -0.824 28.943 29.700 0.111 0.000 0.828 81 E HN 0.311 nan 8.360 nan 0.000 0.540 82 D N 0.794 121.321 120.400 0.212 0.000 2.350 82 D HA 0.073 4.714 4.640 0.002 0.000 0.213 82 D C 0.489 176.994 176.300 0.343 0.000 1.031 82 D CA -0.124 54.090 54.000 0.357 0.000 0.861 82 D CB 0.246 41.245 40.800 0.332 0.000 0.926 82 D HN 0.146 nan 8.370 nan 0.000 0.520 83 I N 1.924 122.618 120.570 0.207 0.000 2.662 83 I HA 0.234 4.405 4.170 0.002 0.000 0.285 83 I C 0.783 176.977 176.117 0.128 0.000 1.161 83 I CA -0.019 61.383 61.300 0.170 0.000 1.415 83 I CB -0.897 37.166 38.000 0.106 0.000 1.385 83 I HN -0.093 nan 8.210 nan 0.000 0.552 84 A N 5.204 128.097 122.820 0.122 0.000 2.490 84 A HA 0.633 4.954 4.320 0.002 0.000 0.292 84 A C -0.583 176.957 177.584 -0.072 0.000 1.047 84 A CA -0.666 51.334 52.037 -0.061 0.000 0.632 84 A CB 0.731 19.549 19.000 -0.303 0.000 1.323 84 A HN 0.458 nan 8.150 nan 0.000 0.448 85 T N 1.095 115.546 114.554 -0.172 0.000 2.795 85 T HA 0.636 4.987 4.350 0.002 0.000 0.282 85 T C -1.304 173.211 174.700 -0.309 0.000 0.980 85 T CA 0.310 62.337 62.100 -0.121 0.000 1.012 85 T CB 0.299 69.135 68.868 -0.052 0.000 0.936 85 T HN 0.356 nan 8.240 nan 0.000 0.457 86 Y N 1.506 121.763 120.300 -0.073 0.000 2.377 86 Y HA 0.509 5.061 4.550 0.004 0.000 0.339 86 Y C 0.351 176.172 175.900 -0.132 0.000 1.011 86 Y CA -0.838 57.240 58.100 -0.037 0.000 1.093 86 Y CB 1.326 39.724 38.460 -0.104 0.000 1.201 86 Y HN 0.693 nan 8.280 nan 0.000 0.455 87 H N 0.458 119.724 119.070 0.327 0.000 2.600 87 H HA 0.499 5.057 4.556 0.004 0.000 0.357 87 H C -0.680 174.804 175.328 0.261 0.000 1.106 87 H CA -1.139 55.090 56.048 0.302 0.000 1.193 87 H CB 1.098 31.027 29.762 0.279 0.000 1.594 87 H HN 0.887 nan 8.280 nan 0.000 0.526 88 c N 2.448 121.071 118.600 0.038 0.000 2.459 88 c HA 0.657 5.228 4.570 0.002 0.000 0.374 88 c C -0.111 173.839 174.090 -0.232 0.000 1.241 88 c CA -0.528 55.474 56.329 -0.545 0.000 2.352 88 c CB 0.545 42.345 42.510 -1.183 0.000 2.490 88 c HN 0.880 nan 8.230 nan 0.000 0.583 89 Q N 1.766 121.334 119.800 -0.387 0.000 2.271 89 Q HA 0.407 4.748 4.340 0.002 0.000 0.268 89 Q C -1.197 174.593 176.000 -0.351 0.000 1.021 89 Q CA -0.129 55.382 55.803 -0.487 0.000 0.802 89 Q CB 1.871 30.147 28.738 -0.771 0.000 1.282 89 Q HN 0.951 nan 8.270 nan 0.000 0.431 90 Q N 2.293 121.908 119.800 -0.309 0.000 2.293 90 Q HA 0.276 4.617 4.340 0.002 0.000 0.251 90 Q C -1.013 174.853 176.000 -0.222 0.000 0.930 90 Q CA -0.049 55.593 55.803 -0.269 0.000 0.893 90 Q CB 0.472 29.084 28.738 -0.209 0.000 1.215 90 Q HN 0.661 nan 8.270 nan 0.000 0.425 91 Y N -0.596 119.402 120.300 -0.502 0.000 2.629 91 Y HA 0.453 5.004 4.550 0.001 0.000 0.282 91 Y C -0.272 175.086 175.900 -0.903 0.000 0.994 91 Y CA -1.070 56.309 58.100 -1.202 0.000 1.126 91 Y CB -0.020 37.653 38.460 -1.312 0.000 1.187 91 Y HN 0.740 nan 8.280 nan 0.000 0.600 92 D N 1.160 121.284 120.400 -0.460 0.000 2.144 92 D HA 0.005 4.646 4.640 0.002 0.000 0.207 92 D C -0.327 175.965 176.300 -0.013 0.000 0.970 92 D CA 1.331 55.173 54.000 -0.263 0.000 0.853 92 D CB 0.351 41.135 40.800 -0.026 0.000 1.007 92 D HN 0.285 nan 8.370 nan 0.000 0.469 93 N N -0.143 118.644 118.700 0.146 0.000 2.352 93 N HA 0.322 5.063 4.740 0.002 0.000 0.291 93 N C -1.098 174.561 175.510 0.248 0.000 1.040 93 N CA -0.493 52.666 53.050 0.183 0.000 0.864 93 N CB 2.021 40.558 38.487 0.083 0.000 1.440 93 N HN 0.017 nan 8.380 nan 0.000 0.483 94 L N 2.732 123.993 121.223 0.064 0.000 2.456 94 L HA 0.296 4.637 4.340 0.002 0.000 0.272 94 L C -1.421 175.413 176.870 -0.059 0.000 1.189 94 L CA -1.195 53.534 54.840 -0.186 0.000 0.846 94 L CB 0.014 41.883 42.059 -0.316 0.000 1.111 94 L HN 0.343 nan 8.230 nan 0.000 0.475 95 P HA 0.032 nan 4.420 nan 0.000 0.276 95 P C -1.161 176.177 177.300 0.064 0.000 1.230 95 P CA -0.354 62.698 63.100 -0.079 0.000 0.776 95 P CB 0.380 32.066 31.700 -0.023 0.000 0.888 96 Y N 1.589 121.877 120.300 -0.020 0.000 2.576 96 Y HA 0.067 4.618 4.550 0.002 0.000 0.348 96 Y C 1.509 177.327 175.900 -0.137 0.000 1.212 96 Y CA -0.500 57.561 58.100 -0.066 0.000 1.683 96 Y CB -1.519 36.911 38.460 -0.050 0.000 1.484 96 Y HN 0.272 nan 8.280 nan 0.000 0.477 97 T N -0.705 113.878 114.554 0.048 0.000 2.904 97 T HA 0.555 4.906 4.350 0.002 0.000 0.290 97 T C -0.279 174.357 174.700 -0.106 0.000 1.018 97 T CA -0.577 61.545 62.100 0.037 0.000 1.075 97 T CB 0.968 69.872 68.868 0.061 0.000 0.986 97 T HN 0.175 nan 8.240 nan 0.000 0.523 98 F N 0.049 119.999 119.950 -0.001 0.000 2.470 98 F HA 0.606 5.134 4.527 0.001 0.000 0.329 98 F C 1.364 177.177 175.800 0.021 0.000 1.072 98 F CA -0.701 57.294 58.000 -0.009 0.000 0.989 98 F CB 1.262 40.225 39.000 -0.061 0.000 1.193 98 F HN 0.941 nan 8.300 nan 0.000 0.481 99 G N 0.617 109.547 108.800 0.217 0.000 2.684 99 G HA2 0.198 4.159 3.960 0.002 0.000 0.255 99 G HA3 0.198 4.159 3.960 0.002 0.000 0.255 99 G C 0.140 175.207 174.900 0.278 0.000 1.219 99 G CA -0.385 44.829 45.100 0.189 0.000 0.901 99 G HN 0.676 nan 8.290 nan 0.000 0.548 100 Q N -0.462 119.454 119.800 0.192 0.000 2.435 100 Q HA 0.334 4.675 4.340 0.002 0.000 0.207 100 Q C 1.240 177.335 176.000 0.158 0.000 0.956 100 Q CA 0.902 56.810 55.803 0.176 0.000 0.917 100 Q CB 0.083 28.887 28.738 0.110 0.000 0.997 100 Q HN 1.241 nan 8.270 nan 0.000 0.497 101 G N -0.613 108.218 108.800 0.052 0.000 2.692 101 G HA2 -0.113 3.848 3.960 0.002 0.000 0.686 101 G HA3 -0.113 3.848 3.960 0.002 0.000 0.686 101 G C -0.667 174.174 174.900 -0.099 0.000 1.243 101 G CA -0.569 44.321 45.100 -0.350 0.000 0.782 101 G HN 0.003 nan 8.290 nan 0.000 0.625 102 T N 1.783 116.297 114.554 -0.066 0.000 2.847 102 T HA 0.510 4.861 4.350 0.002 0.000 0.291 102 T C 0.156 174.911 174.700 0.091 0.000 0.998 102 T CA -0.603 61.532 62.100 0.059 0.000 0.967 102 T CB 1.597 70.542 68.868 0.129 0.000 0.954 102 T HN 0.701 nan 8.240 nan 0.000 0.441 103 K N 4.580 125.023 120.400 0.072 0.000 2.248 103 K HA 0.447 4.768 4.320 0.002 0.000 0.281 103 K C -0.534 176.138 176.600 0.119 0.000 1.054 103 K CA -0.566 55.773 56.287 0.086 0.000 0.903 103 K CB 0.441 32.972 32.500 0.052 0.000 1.077 103 K HN 0.533 nan 8.250 nan 0.000 0.474 104 L N 3.992 125.320 121.223 0.176 0.000 2.312 104 L HA 0.374 4.715 4.340 0.002 0.000 0.281 104 L C -0.077 176.864 176.870 0.117 0.000 1.070 104 L CA -0.373 54.565 54.840 0.163 0.000 0.805 104 L CB 1.331 43.541 42.059 0.252 0.000 1.174 104 L HN 0.725 nan 8.230 nan 0.000 0.434 105 E N 2.183 122.434 120.200 0.084 0.000 2.393 105 E HA 0.475 4.826 4.350 0.002 0.000 0.273 105 E C -1.123 175.508 176.600 0.052 0.000 0.918 105 E CA -0.914 55.525 56.400 0.064 0.000 0.773 105 E CB 2.897 32.626 29.700 0.049 0.000 1.275 105 E HN 0.311 nan 8.360 nan 0.000 0.451 106 I N 2.443 123.039 120.570 0.044 0.000 2.441 106 I HA 0.074 4.245 4.170 0.002 0.000 0.287 106 I C 0.865 176.996 176.117 0.024 0.000 1.049 106 I CA 0.029 61.348 61.300 0.032 0.000 1.381 106 I CB 0.558 38.576 38.000 0.030 0.000 1.409 106 I HN 0.554 nan 8.210 nan 0.000 0.523 107 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