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 3dv4_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTVEYS ASVKGRFTIS RDNSQSILYL QTXAEDSATY YcARDGYYVM DATA SEQUENCE DYWGQGTSVT VSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.016 0.000 1.382 1 E CA 0.000 56.403 56.400 0.004 0.000 0.976 1 E CB 0.000 29.712 29.700 0.019 0.000 0.812 2 V N 4.028 123.888 119.914 -0.091 0.000 2.740 2 V HA 0.249 4.367 4.120 -0.004 0.000 0.303 2 V C 0.263 176.338 176.094 -0.031 0.000 1.054 2 V CA 0.398 62.594 62.300 -0.173 0.000 1.106 2 V CB 0.948 32.283 31.823 -0.813 0.000 0.957 2 V HN 0.519 nan 8.190 nan 0.000 0.486 3 K N 4.978 125.406 120.400 0.047 0.000 2.482 3 K HA 0.683 5.001 4.320 -0.004 0.000 0.251 3 K C -1.603 175.057 176.600 0.100 0.000 0.936 3 K CA -0.668 55.660 56.287 0.070 0.000 0.791 3 K CB 2.293 34.822 32.500 0.049 0.000 1.213 3 K HN 0.473 nan 8.250 nan 0.000 0.428 4 L N 2.801 124.079 121.223 0.091 0.000 2.409 4 L HA 0.579 4.916 4.340 -0.004 0.000 0.272 4 L C -0.987 175.929 176.870 0.077 0.000 0.980 4 L CA -1.210 53.677 54.840 0.079 0.000 0.826 4 L CB 2.095 44.192 42.059 0.065 0.000 1.268 4 L HN 0.248 nan 8.230 nan 0.000 0.407 5 V N 2.121 122.068 119.914 0.055 0.000 2.447 5 V HA 0.325 4.443 4.120 -0.004 0.000 0.292 5 V C -0.496 175.643 176.094 0.076 0.000 1.021 5 V CA -0.672 61.668 62.300 0.067 0.000 0.850 5 V CB 1.901 33.753 31.823 0.048 0.000 1.005 5 V HN 0.682 nan 8.190 nan 0.000 0.426 6 E N 2.663 122.931 120.200 0.113 0.000 2.283 6 E HA 0.809 5.156 4.350 -0.004 0.000 0.271 6 E C -0.046 176.629 176.600 0.125 0.000 1.031 6 E CA -0.230 56.265 56.400 0.159 0.000 0.868 6 E CB 1.776 31.612 29.700 0.227 0.000 1.094 6 E HN 0.877 nan 8.360 nan 0.000 0.401 7 S N -0.335 115.440 115.700 0.126 0.000 2.611 7 S HA 0.689 5.157 4.470 -0.004 0.000 0.268 7 S C 0.265 174.897 174.600 0.054 0.000 1.156 7 S CA -0.556 57.690 58.200 0.077 0.000 0.817 7 S CB 1.329 64.565 63.200 0.060 0.000 1.122 7 S HN 1.100 nan 8.310 nan 0.000 0.466 8 G N -0.624 108.188 108.800 0.021 0.000 2.141 8 G HA2 0.276 4.234 3.960 -0.004 0.000 0.195 8 G HA3 0.276 4.234 3.960 -0.004 0.000 0.195 8 G C 0.364 175.235 174.900 -0.049 0.000 1.012 8 G CA -0.027 45.066 45.100 -0.012 0.000 0.696 8 G HN 1.539 nan 8.290 nan 0.000 0.508 9 G N -1.308 107.474 108.800 -0.030 0.000 2.432 9 G HA2 1.022 4.980 3.960 -0.004 0.000 0.331 9 G HA3 1.022 4.980 3.960 -0.004 0.000 0.331 9 G C 0.398 175.284 174.900 -0.023 0.000 1.170 9 G CA 0.395 45.468 45.100 -0.044 0.000 0.943 9 G HN 1.529 nan 8.290 nan 0.000 0.483 10 G N -0.669 108.116 108.800 -0.025 0.000 2.539 10 G HA2 0.389 4.346 3.960 -0.004 0.000 0.138 10 G HA3 0.389 4.346 3.960 -0.004 0.000 0.138 10 G C -1.511 173.383 174.900 -0.009 0.000 1.148 10 G CA -0.639 44.455 45.100 -0.011 0.000 1.057 10 G HN 0.917 nan 8.290 nan 0.000 0.511 11 L N 1.239 122.456 121.223 -0.009 0.000 2.295 11 L HA 0.766 5.104 4.340 -0.004 0.000 0.285 11 L C 0.294 177.156 176.870 -0.014 0.000 1.035 11 L CA -0.750 54.086 54.840 -0.005 0.000 0.806 11 L CB 1.407 43.466 42.059 -0.000 0.000 1.214 11 L HN 0.800 nan 8.230 nan 0.000 0.426 12 V N 1.438 121.345 119.914 -0.012 0.000 3.069 12 V HA 0.697 4.815 4.120 -0.004 0.000 0.312 12 V C -1.465 174.624 176.094 -0.007 0.000 1.369 12 V CA -0.757 61.532 62.300 -0.018 0.000 1.047 12 V CB 1.842 33.645 31.823 -0.034 0.000 1.098 12 V HN 0.699 nan 8.190 nan 0.000 0.473 13 Q N 0.370 120.165 119.800 -0.008 0.000 2.309 13 Q HA 0.684 5.021 4.340 -0.004 0.000 0.273 13 Q C -3.049 172.951 176.000 0.001 0.000 1.040 13 Q CA -1.716 54.087 55.803 -0.001 0.000 0.834 13 Q CB 2.272 31.009 28.738 -0.002 0.000 1.345 13 Q HN 0.733 nan 8.270 nan 0.000 0.414 14 P HA 0.106 nan 4.420 nan 0.000 0.266 14 P C 0.519 177.824 177.300 0.008 0.000 1.180 14 P CA 1.770 64.879 63.100 0.015 0.000 0.765 14 P CB 0.499 32.210 31.700 0.017 0.000 0.806 15 G N 0.897 109.704 108.800 0.011 0.000 2.320 15 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.242 15 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.242 15 G C 0.707 175.602 174.900 -0.007 0.000 1.033 15 G CA 0.061 45.163 45.100 0.004 0.000 0.620 15 G HN 0.927 nan 8.290 nan 0.000 0.517 16 G N -0.123 108.669 108.800 -0.013 0.000 2.651 16 G HA2 0.529 4.487 3.960 -0.004 0.000 0.260 16 G HA3 0.529 4.487 3.960 -0.004 0.000 0.260 16 G C 0.032 174.904 174.900 -0.047 0.000 1.216 16 G CA 0.934 46.016 45.100 -0.029 0.000 0.913 16 G HN 0.985 nan 8.290 nan 0.000 0.535 17 S N -1.294 114.366 115.700 -0.068 0.000 2.566 17 S HA 0.665 5.132 4.470 -0.004 0.000 0.298 17 S C -1.178 173.343 174.600 -0.132 0.000 1.083 17 S CA -0.395 57.742 58.200 -0.106 0.000 0.978 17 S CB 1.759 64.901 63.200 -0.098 0.000 1.073 17 S HN 0.526 nan 8.310 nan 0.000 0.491 18 L N 2.235 123.340 121.223 -0.197 0.000 2.493 18 L HA 0.543 4.881 4.340 -0.004 0.000 0.265 18 L C -0.739 175.974 176.870 -0.262 0.000 0.954 18 L CA -0.352 54.361 54.840 -0.210 0.000 0.844 18 L CB 1.828 43.748 42.059 -0.231 0.000 1.302 18 L HN 0.685 nan 8.230 nan 0.000 0.405 19 R N 4.310 124.695 120.500 -0.192 0.000 2.229 19 R HA 0.643 4.981 4.340 -0.004 0.000 0.332 19 R C -1.587 174.624 176.300 -0.149 0.000 0.989 19 R CA -0.643 55.355 56.100 -0.170 0.000 0.842 19 R CB 0.760 31.002 30.300 -0.097 0.000 1.119 19 R HN 0.553 nan 8.270 nan 0.000 0.456 20 L N 2.561 123.652 121.223 -0.219 0.000 2.322 20 L HA 0.438 4.776 4.340 -0.004 0.000 0.279 20 L C -0.352 176.567 176.870 0.081 0.000 1.036 20 L CA 0.108 54.853 54.840 -0.158 0.000 0.807 20 L CB 2.066 43.862 42.059 -0.437 0.000 1.226 20 L HN 0.636 nan 8.230 nan 0.000 0.433 21 S N 0.646 116.465 115.700 0.198 0.000 2.536 21 S HA 0.571 5.039 4.470 -0.004 0.000 0.298 21 S C -1.110 173.637 174.600 0.246 0.000 1.083 21 S CA -0.626 57.710 58.200 0.226 0.000 0.995 21 S CB 1.789 65.079 63.200 0.150 0.000 1.058 21 S HN 0.690 nan 8.310 nan 0.000 0.488 22 c N 3.317 121.983 118.600 0.110 0.000 2.801 22 c HA 0.745 5.313 4.570 -0.004 0.000 0.296 22 c C 0.286 174.328 174.090 -0.079 0.000 1.054 22 c CA -0.557 55.783 56.329 0.019 0.000 1.442 22 c CB -1.608 40.829 42.510 -0.122 0.000 1.860 22 c HN 0.984 nan 8.230 nan 0.000 0.459 23 A N 4.662 127.445 122.820 -0.062 0.000 2.409 23 A HA 0.633 4.950 4.320 -0.004 0.000 0.267 23 A C 0.662 178.201 177.584 -0.075 0.000 1.127 23 A CA 0.636 52.609 52.037 -0.107 0.000 0.795 23 A CB 0.300 19.259 19.000 -0.068 0.000 1.061 23 A HN 1.285 nan 8.150 nan 0.000 0.502 24 T N -0.283 114.188 114.554 -0.138 0.000 2.910 24 T HA 0.887 5.235 4.350 -0.004 0.000 0.287 24 T C -0.196 174.428 174.700 -0.126 0.000 1.050 24 T CA 0.131 62.209 62.100 -0.036 0.000 1.011 24 T CB 1.533 70.478 68.868 0.129 0.000 1.195 24 T HN 2.112 nan 8.240 nan 0.000 0.540 25 S N -1.507 114.161 115.700 -0.053 0.000 2.688 25 S HA 0.589 5.056 4.470 -0.004 0.000 0.269 25 S C 0.573 175.185 174.600 0.020 0.000 1.060 25 S CA -0.073 58.053 58.200 -0.123 0.000 0.844 25 S CB 0.466 63.618 63.200 -0.081 0.000 1.095 25 S HN 2.544 nan 8.310 nan 0.000 0.466 26 G N 0.065 108.855 108.800 -0.017 0.000 2.157 26 G HA2 0.036 3.994 3.960 -0.004 0.000 0.248 26 G HA3 0.036 3.994 3.960 -0.004 0.000 0.248 26 G C -0.152 174.838 174.900 0.151 0.000 0.979 26 G CA 0.679 45.812 45.100 0.054 0.000 0.650 26 G HN 2.137 nan 8.290 nan 0.000 0.529 27 F N -2.564 117.333 119.950 -0.088 0.000 2.741 27 F HA 0.655 5.180 4.527 -0.004 0.000 0.311 27 F C -0.119 175.707 175.800 0.043 0.000 1.149 27 F CA -0.824 57.136 58.000 -0.068 0.000 0.930 27 F CB 0.444 39.316 39.000 -0.215 0.000 1.312 27 F HN 0.015 nan 8.300 nan 0.000 0.450 28 T N 3.554 118.188 114.554 0.133 0.000 2.961 28 T HA 0.042 4.390 4.350 -0.004 0.000 0.270 28 T C 0.792 175.557 174.700 0.108 0.000 0.926 28 T CA 0.117 62.265 62.100 0.080 0.000 1.112 28 T CB -0.521 68.432 68.868 0.142 0.000 0.926 28 T HN 0.583 nan 8.240 nan 0.000 0.612 29 F N 3.822 123.560 119.950 -0.352 0.000 2.085 29 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 29 F C 2.653 178.494 175.800 0.068 0.000 1.096 29 F CA 2.325 60.150 58.000 -0.292 0.000 1.227 29 F CB -0.650 38.171 39.000 -0.298 0.000 0.983 29 F HN 0.570 nan 8.300 nan 0.000 0.482 30 T N -2.994 111.606 114.554 0.077 0.000 3.113 30 T HA -0.090 4.258 4.350 -0.004 0.000 0.263 30 T C 1.394 176.057 174.700 -0.062 0.000 1.143 30 T CA 1.229 63.318 62.100 -0.019 0.000 1.090 30 T CB -0.510 68.442 68.868 0.140 0.000 0.922 30 T HN 0.213 nan 8.240 nan 0.000 0.521 31 D N -0.199 120.229 120.400 0.046 0.000 2.348 31 D HA 0.179 4.817 4.640 -0.004 0.000 0.211 31 D C -0.416 175.782 176.300 -0.171 0.000 0.998 31 D CA 0.445 54.429 54.000 -0.027 0.000 0.873 31 D CB 0.121 40.909 40.800 -0.019 0.000 0.925 31 D HN 0.520 nan 8.370 nan 0.000 0.524 32 Y N -0.758 119.545 120.300 0.003 0.000 2.524 32 Y HA 0.275 4.823 4.550 -0.003 0.000 0.344 32 Y C 0.213 176.086 175.900 -0.046 0.000 1.012 32 Y CA -1.297 56.802 58.100 -0.001 0.000 1.068 32 Y CB 0.907 39.380 38.460 0.022 0.000 1.249 32 Y HN -0.228 nan 8.280 nan 0.000 0.468 33 Y N 1.385 121.577 120.300 -0.179 0.000 2.279 33 Y HA 0.283 4.830 4.550 -0.004 0.000 0.350 33 Y C 0.117 175.912 175.900 -0.175 0.000 1.288 33 Y CA -0.967 56.980 58.100 -0.255 0.000 1.547 33 Y CB 0.397 38.592 38.460 -0.442 0.000 1.381 33 Y HN 0.286 nan 8.280 nan 0.000 0.630 34 M N 1.132 120.748 119.600 0.027 0.000 2.182 34 M HA 0.230 4.707 4.480 -0.004 0.000 0.266 34 M C -1.008 175.322 176.300 0.050 0.000 0.989 34 M CA -0.638 54.645 55.300 -0.029 0.000 1.003 34 M CB 1.657 34.209 32.600 -0.079 0.000 1.812 34 M HN 0.469 nan 8.290 nan 0.000 0.472 35 S N 1.643 117.343 115.700 0.000 0.000 2.593 35 S HA 0.696 5.164 4.470 -0.004 0.000 0.297 35 S C -1.343 173.160 174.600 -0.162 0.000 1.112 35 S CA -0.498 57.776 58.200 0.123 0.000 1.043 35 S CB 1.320 64.751 63.200 0.386 0.000 1.054 35 S HN 0.602 nan 8.310 nan 0.000 0.516 36 W N 1.303 122.587 121.300 -0.027 0.000 2.475 36 W HA 0.628 5.285 4.660 -0.004 0.000 0.317 36 W C -1.045 175.469 176.519 -0.008 0.000 1.046 36 W CA -0.516 56.837 57.345 0.014 0.000 1.215 36 W CB 1.287 30.782 29.460 0.058 0.000 1.335 36 W HN 0.272 nan 8.180 nan 0.000 0.471 37 V N 4.908 125.031 119.914 0.349 0.000 2.588 37 V HA 0.565 4.682 4.120 -0.004 0.000 0.304 37 V C -0.053 176.250 176.094 0.348 0.000 1.042 37 V CA -1.221 61.285 62.300 0.342 0.000 0.877 37 V CB 1.612 33.692 31.823 0.428 0.000 0.996 37 V HN 0.599 nan 8.190 nan 0.000 0.425 38 R N 3.362 123.940 120.500 0.129 0.000 2.856 38 R HA 0.834 5.171 4.340 -0.004 0.000 0.258 38 R C -0.871 175.444 176.300 0.026 0.000 1.066 38 R CA -0.939 55.062 56.100 -0.164 0.000 1.045 38 R CB 2.040 31.910 30.300 -0.717 0.000 1.178 38 R HN 0.615 nan 8.270 nan 0.000 0.499 39 Q N 1.214 120.996 119.800 -0.030 0.000 2.526 39 Q HA 0.325 4.662 4.340 -0.004 0.000 0.238 39 Q C -2.682 173.333 176.000 0.025 0.000 0.866 39 Q CA -2.033 53.814 55.803 0.073 0.000 0.801 39 Q CB 2.444 31.317 28.738 0.224 0.000 1.380 39 Q HN 0.458 nan 8.270 nan 0.000 0.446 40 P HA 0.055 nan 4.420 nan 0.000 0.266 40 P C -2.543 174.782 177.300 0.040 0.000 1.195 40 P CA -0.700 62.417 63.100 0.027 0.000 0.768 40 P CB 0.025 31.742 31.700 0.029 0.000 0.838 41 P HA -0.073 nan 4.420 nan 0.000 0.256 41 P C 0.771 178.093 177.300 0.037 0.000 1.173 41 P CA 1.237 64.363 63.100 0.042 0.000 0.768 41 P CB -0.243 31.481 31.700 0.039 0.000 0.758 42 G N 2.220 111.043 108.800 0.038 0.000 2.198 42 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.257 42 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.257 42 G C 0.014 174.931 174.900 0.028 0.000 1.042 42 G CA 0.099 45.217 45.100 0.030 0.000 0.791 42 G HN 0.586 nan 8.290 nan 0.000 0.502 43 K N -1.058 119.362 120.400 0.035 0.000 2.283 43 K HA 0.818 5.136 4.320 -0.004 0.000 0.257 43 K C 0.471 177.095 176.600 0.039 0.000 1.066 43 K CA -0.454 55.853 56.287 0.033 0.000 0.891 43 K CB 1.499 34.019 32.500 0.034 0.000 1.438 43 K HN 0.543 nan 8.250 nan 0.000 0.464 44 A N 0.835 123.679 122.820 0.040 0.000 2.296 44 A HA 0.430 4.747 4.320 -0.004 0.000 0.264 44 A C -0.224 177.402 177.584 0.071 0.000 1.097 44 A CA -0.393 51.672 52.037 0.046 0.000 0.811 44 A CB -0.040 18.986 19.000 0.044 0.000 1.072 44 A HN 0.530 nan 8.150 nan 0.000 0.495 45 L N 0.702 121.976 121.223 0.084 0.000 2.380 45 L HA 0.335 4.672 4.340 -0.004 0.000 0.273 45 L C 0.583 177.551 176.870 0.163 0.000 1.138 45 L CA 0.176 55.100 54.840 0.141 0.000 0.832 45 L CB 0.629 42.776 42.059 0.147 0.000 1.124 45 L HN 0.825 nan 8.230 nan 0.000 0.454 46 E N 2.797 123.109 120.200 0.186 0.000 2.218 46 E HA 0.123 4.471 4.350 -0.004 0.000 0.263 46 E C -1.536 175.224 176.600 0.266 0.000 0.879 46 E CA -0.808 55.708 56.400 0.193 0.000 0.762 46 E CB 1.233 31.000 29.700 0.112 0.000 1.166 46 E HN 0.486 nan 8.360 nan 0.000 0.415 47 W N 6.833 128.211 121.300 0.129 0.000 2.303 47 W HA 0.161 4.821 4.660 0.000 0.000 0.318 47 W C -0.246 176.346 176.519 0.123 0.000 1.362 47 W CA -0.077 57.353 57.345 0.140 0.000 1.234 47 W CB 0.558 30.091 29.460 0.122 0.000 1.248 47 W HN 0.671 nan 8.180 nan 0.000 0.546 48 L N 5.486 126.423 121.223 -0.476 0.000 2.316 48 L HA 0.463 4.801 4.340 -0.004 0.000 0.207 48 L C 1.272 177.555 176.870 -0.977 0.000 1.070 48 L CA 0.659 55.236 54.840 -0.439 0.000 0.820 48 L CB -0.685 41.348 42.059 -0.043 0.000 0.992 48 L HN 0.663 nan 8.230 nan 0.000 0.466 49 G N -0.214 107.559 108.800 -1.712 0.000 2.339 49 G HA2 0.309 4.266 3.960 -0.004 0.000 0.302 49 G HA3 0.309 4.266 3.960 -0.004 0.000 0.302 49 G C -1.745 172.779 174.900 -0.626 0.000 1.425 49 G CA -0.523 43.591 45.100 -1.644 0.000 0.899 49 G HN -0.052 nan 8.290 nan 0.000 0.619 50 F N -0.967 118.927 119.950 -0.092 0.000 2.706 50 F HA 0.933 5.457 4.527 -0.005 0.000 0.328 50 F C -0.631 175.148 175.800 -0.035 0.000 1.123 50 F CA -2.089 55.963 58.000 0.086 0.000 0.978 50 F CB 1.242 40.449 39.000 0.346 0.000 1.404 50 F HN 0.741 nan 8.300 nan 0.000 0.497 51 I N 0.011 120.831 120.570 0.417 0.000 3.239 51 I HA 0.572 4.739 4.170 -0.004 0.000 0.314 51 I C 1.226 177.247 176.117 -0.160 0.000 1.126 51 I CA -0.548 60.854 61.300 0.171 0.000 0.973 51 I CB 2.052 40.125 38.000 0.121 0.000 1.252 51 I HN 1.090 nan 8.210 nan 0.000 0.463 52 A N 2.441 125.298 122.820 0.062 0.000 3.436 52 A HA -0.352 3.965 4.320 -0.004 0.000 0.273 52 A C 1.720 179.342 177.584 0.064 0.000 2.980 52 A CA 2.550 54.638 52.037 0.085 0.000 1.013 52 A CB -1.285 17.776 19.000 0.101 0.000 1.053 52 A HN 0.735 nan 8.150 nan 0.000 0.576 53 K N -2.237 118.185 120.400 0.036 0.000 2.305 53 K HA 0.220 4.538 4.320 -0.004 0.000 0.199 53 K C 1.522 178.151 176.600 0.049 0.000 1.047 53 K CA 1.222 57.515 56.287 0.009 0.000 0.976 53 K CB -0.382 32.088 32.500 -0.049 0.000 0.765 53 K HN 1.579 nan 8.250 nan 0.000 0.474 54 G N -0.009 108.873 108.800 0.137 0.000 2.154 54 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.186 54 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.186 54 G C 0.080 175.254 174.900 0.456 0.000 1.000 54 G CA -0.125 45.155 45.100 0.301 0.000 0.664 54 G HN 0.235 nan 8.290 nan 0.000 0.513 55 Y N -1.345 118.938 120.300 -0.028 0.000 4.604 55 Y HA -0.298 4.250 4.550 -0.003 0.000 0.230 55 Y C 1.665 177.570 175.900 0.008 0.000 1.066 55 Y CA 1.312 59.402 58.100 -0.017 0.000 1.990 55 Y CB -2.033 36.443 38.460 0.027 0.000 1.619 55 Y HN 0.745 nan 8.280 nan 0.000 0.649 56 T N 0.375 115.009 114.554 0.132 0.000 2.855 56 T HA 0.473 4.821 4.350 -0.004 0.000 0.314 56 T C 0.244 175.008 174.700 0.107 0.000 1.077 56 T CA -0.003 62.166 62.100 0.116 0.000 1.095 56 T CB 0.618 69.544 68.868 0.097 0.000 0.987 56 T HN 0.151 nan 8.240 nan 0.000 0.546 57 V N 3.478 123.461 119.914 0.115 0.000 2.815 57 V HA 0.679 4.796 4.120 -0.004 0.000 0.314 57 V C -0.291 175.777 176.094 -0.044 0.000 1.064 57 V CA -0.897 61.425 62.300 0.036 0.000 0.952 57 V CB 2.051 33.901 31.823 0.045 0.000 1.020 57 V HN 0.863 nan 8.190 nan 0.000 0.439 58 E N 0.870 120.859 120.200 -0.353 0.000 2.343 58 E HA 0.642 4.990 4.350 -0.004 0.000 0.270 58 E C -1.905 174.310 176.600 -0.643 0.000 0.895 58 E CA -0.459 55.739 56.400 -0.337 0.000 0.767 58 E CB 2.895 32.337 29.700 -0.430 0.000 1.248 58 E HN 0.634 nan 8.360 nan 0.000 0.440 59 Y N -0.707 119.526 120.300 -0.112 0.000 2.588 59 Y HA 0.255 4.803 4.550 -0.004 0.000 0.343 59 Y C 0.401 176.257 175.900 -0.074 0.000 1.065 59 Y CA -0.949 57.040 58.100 -0.185 0.000 1.038 59 Y CB 1.862 40.258 38.460 -0.105 0.000 1.297 59 Y HN 0.393 nan 8.280 nan 0.000 0.467 60 S N 0.308 116.015 115.700 0.011 0.000 2.586 60 S HA 0.532 4.999 4.470 -0.004 0.000 0.274 60 S C 0.993 175.629 174.600 0.061 0.000 1.281 60 S CA -0.219 58.050 58.200 0.116 0.000 1.035 60 S CB 1.587 64.843 63.200 0.092 0.000 0.962 60 S HN 0.934 nan 8.310 nan 0.000 0.512 61 A N 2.394 125.254 122.820 0.067 0.000 2.024 61 A HA -0.080 4.238 4.320 -0.004 0.000 0.220 61 A C 2.380 179.947 177.584 -0.027 0.000 1.164 61 A CA 1.891 53.940 52.037 0.021 0.000 0.643 61 A CB -1.542 17.476 19.000 0.030 0.000 0.806 61 A HN 1.316 nan 8.150 nan 0.000 0.451 62 S N -0.271 115.408 115.700 -0.036 0.000 2.383 62 S HA -0.105 4.362 4.470 -0.004 0.000 0.227 62 S C 1.538 176.022 174.600 -0.193 0.000 1.026 62 S CA 1.596 59.744 58.200 -0.087 0.000 0.981 62 S CB -0.805 62.354 63.200 -0.067 0.000 0.818 62 S HN 1.168 nan 8.310 nan 0.000 0.472 63 V N -2.326 117.442 119.914 -0.242 0.000 3.604 63 V HA 0.423 4.541 4.120 -0.004 0.000 0.277 63 V C 0.583 176.510 176.094 -0.279 0.000 1.399 63 V CA -0.454 61.565 62.300 -0.469 0.000 1.034 63 V CB -0.828 30.552 31.823 -0.739 0.000 0.824 63 V HN 0.312 nan 8.190 nan 0.000 0.439 64 K N 1.422 121.731 120.400 -0.152 0.000 2.504 64 K HA 0.328 4.645 4.320 -0.004 0.000 0.278 64 K C 1.328 177.802 176.600 -0.209 0.000 1.025 64 K CA 1.513 57.689 56.287 -0.185 0.000 1.093 64 K CB -0.056 32.398 32.500 -0.078 0.000 0.873 64 K HN 0.755 nan 8.250 nan 0.000 0.483 65 G N 4.308 112.928 108.800 -0.300 0.000 3.400 65 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.209 65 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.209 65 G C 1.025 175.860 174.900 -0.108 0.000 1.411 65 G CA 0.247 45.234 45.100 -0.189 0.000 0.917 65 G HN 0.676 nan 8.290 nan 0.000 0.570 66 R N -0.185 120.289 120.500 -0.043 0.000 2.081 66 R HA 0.177 4.514 4.340 -0.004 0.000 0.235 66 R C 0.741 177.225 176.300 0.307 0.000 1.131 66 R CA 1.157 57.320 56.100 0.104 0.000 0.960 66 R CB -0.175 30.193 30.300 0.113 0.000 0.856 66 R HN 0.311 nan 8.270 nan 0.000 0.436 67 F N -0.063 119.811 119.950 -0.128 0.000 2.399 67 F HA 0.377 4.902 4.527 -0.004 0.000 0.328 67 F C 0.523 176.266 175.800 -0.095 0.000 1.084 67 F CA -1.046 56.901 58.000 -0.088 0.000 1.053 67 F CB 1.777 40.766 39.000 -0.019 0.000 1.209 67 F HN -0.294 nan 8.300 nan 0.000 0.502 68 T N 3.620 118.263 114.554 0.148 0.000 2.933 68 T HA 0.688 5.035 4.350 -0.004 0.000 0.305 68 T C -1.003 173.841 174.700 0.240 0.000 1.092 68 T CA -0.460 61.768 62.100 0.213 0.000 1.008 68 T CB 0.839 69.748 68.868 0.069 0.000 1.102 68 T HN 0.366 nan 8.240 nan 0.000 0.469 69 I N 3.564 124.351 120.570 0.361 0.000 2.389 69 I HA 0.486 4.654 4.170 -0.004 0.000 0.288 69 I C -0.043 176.245 176.117 0.285 0.000 0.999 69 I CA -0.560 60.905 61.300 0.274 0.000 1.129 69 I CB 1.993 40.125 38.000 0.221 0.000 1.288 69 I HN 0.525 nan 8.210 nan 0.000 0.444 70 S N 6.160 122.066 115.700 0.343 0.000 2.599 70 S HA 0.779 5.247 4.470 -0.004 0.000 0.294 70 S C -0.680 174.245 174.600 0.543 0.000 1.094 70 S CA -0.994 57.428 58.200 0.368 0.000 0.931 70 S CB 2.394 65.747 63.200 0.255 0.000 1.093 70 S HN 0.725 nan 8.310 nan 0.000 0.488 71 R N 0.146 120.942 120.500 0.494 0.000 2.740 71 R HA 0.603 4.941 4.340 -0.004 0.000 0.273 71 R C -2.190 174.409 176.300 0.497 0.000 0.998 71 R CA -0.796 55.613 56.100 0.515 0.000 0.900 71 R CB 1.360 31.944 30.300 0.473 0.000 1.223 71 R HN 0.481 nan 8.270 nan 0.000 0.466 72 D N 1.565 122.223 120.400 0.429 0.000 2.472 72 D HA 0.183 4.820 4.640 -0.004 0.000 0.234 72 D C -0.387 176.036 176.300 0.206 0.000 1.088 72 D CA -0.479 53.699 54.000 0.296 0.000 0.882 72 D CB 1.105 42.068 40.800 0.272 0.000 1.037 72 D HN 0.568 nan 8.370 nan 0.000 0.520 73 N N 0.563 119.438 118.700 0.293 0.000 2.573 73 N HA -0.124 4.614 4.740 -0.004 0.000 0.187 73 N C 1.576 177.180 175.510 0.157 0.000 1.107 73 N CA 0.713 53.961 53.050 0.329 0.000 0.918 73 N CB 0.311 39.013 38.487 0.358 0.000 0.966 73 N HN 0.350 nan 8.380 nan 0.000 0.448 74 S N -1.394 114.350 115.700 0.073 0.000 2.497 74 S HA 0.106 4.573 4.470 -0.004 0.000 0.221 74 S C 1.438 176.015 174.600 -0.039 0.000 1.037 74 S CA 0.000 58.214 58.200 0.024 0.000 0.920 74 S CB 0.198 63.414 63.200 0.026 0.000 0.800 74 S HN 0.210 nan 8.310 nan 0.000 0.505 75 Q N 0.585 120.335 119.800 -0.083 0.000 2.280 75 Q HA 0.362 4.700 4.340 -0.004 0.000 0.228 75 Q C -0.393 175.409 176.000 -0.329 0.000 0.857 75 Q CA 0.230 55.947 55.803 -0.143 0.000 0.939 75 Q CB 0.655 29.348 28.738 -0.075 0.000 1.114 75 Q HN 0.450 nan 8.270 nan 0.000 0.514 76 S N 0.570 115.929 115.700 -0.568 0.000 3.812 76 S HA -0.146 4.321 4.470 -0.004 0.000 0.341 76 S C -0.463 173.392 174.600 -1.242 0.000 1.057 76 S CA 0.275 57.641 58.200 -1.390 0.000 1.015 76 S CB -1.196 61.463 63.200 -0.902 0.000 0.893 76 S HN 0.285 nan 8.310 nan 0.000 0.476 77 I N 1.116 121.205 120.570 -0.801 0.000 2.406 77 I HA 0.595 4.763 4.170 -0.004 0.000 0.290 77 I C -0.088 175.681 176.117 -0.580 0.000 0.999 77 I CA -0.464 60.490 61.300 -0.578 0.000 1.124 77 I CB 1.589 39.317 38.000 -0.454 0.000 1.289 77 I HN 0.303 nan 8.210 nan 0.000 0.441 78 L N 7.572 128.599 121.223 -0.327 0.000 2.379 78 L HA 0.578 4.916 4.340 -0.004 0.000 0.269 78 L C -1.434 175.324 176.870 -0.187 0.000 1.084 78 L CA 0.052 54.840 54.840 -0.086 0.000 0.802 78 L CB 0.654 42.775 42.059 0.104 0.000 1.175 78 L HN 0.402 nan 8.230 nan 0.000 0.448 79 Y N 4.010 124.590 120.300 0.467 0.000 2.512 79 Y HA 0.638 5.185 4.550 -0.004 0.000 0.348 79 Y C -0.936 175.099 175.900 0.225 0.000 0.990 79 Y CA -0.944 57.359 58.100 0.338 0.000 1.033 79 Y CB 1.777 40.327 38.460 0.151 0.000 1.259 79 Y HN 0.449 nan 8.280 nan 0.000 0.461 80 L N 3.106 124.268 121.223 -0.102 0.000 2.442 80 L HA 0.508 4.845 4.340 -0.004 0.000 0.261 80 L C -0.672 175.920 176.870 -0.464 0.000 1.000 80 L CA -0.538 53.926 54.840 -0.626 0.000 0.882 80 L CB 0.937 41.964 42.059 -1.721 0.000 1.207 80 L HN 0.724 nan 8.230 nan 0.000 0.443 81 Q N 2.524 122.155 119.800 -0.283 0.000 2.316 81 Q HA 0.632 4.970 4.340 -0.004 0.000 0.215 81 Q C 0.252 175.993 176.000 -0.432 0.000 1.020 81 Q CA 0.601 56.237 55.803 -0.278 0.000 0.970 81 Q CB 1.021 29.672 28.738 -0.145 0.000 1.187 81 Q HN 0.804 nan 8.270 nan 0.000 0.546 85 E N 0.202 120.433 120.200 0.051 0.000 2.340 85 E HA -0.000 4.348 4.350 -0.004 0.000 0.194 85 E C 0.368 177.015 176.600 0.078 0.000 0.996 85 E CA 0.795 57.225 56.400 0.049 0.000 0.869 85 E CB -0.164 29.553 29.700 0.028 0.000 0.835 85 E HN 0.296 nan 8.360 nan 0.000 0.493 86 D N 1.564 122.035 120.400 0.118 0.000 2.312 86 D HA 0.011 4.648 4.640 -0.004 0.000 0.211 86 D C 0.063 176.529 176.300 0.277 0.000 0.964 86 D CA 0.378 54.513 54.000 0.224 0.000 0.877 86 D CB 0.035 41.017 40.800 0.303 0.000 0.924 86 D HN -0.005 nan 8.370 nan 0.000 0.515 87 S N 0.357 116.164 115.700 0.178 0.000 2.552 87 S HA 0.439 4.906 4.470 -0.004 0.000 0.289 87 S C 0.359 175.052 174.600 0.155 0.000 1.304 87 S CA 0.118 58.419 58.200 0.169 0.000 1.063 87 S CB 1.004 64.263 63.200 0.099 0.000 0.848 87 S HN 0.376 nan 8.310 nan 0.000 0.499 88 A N 2.672 125.603 122.820 0.185 0.000 2.395 88 A HA 0.536 4.854 4.320 -0.004 0.000 0.296 88 A C -0.635 177.003 177.584 0.090 0.000 0.983 88 A CA -0.998 51.079 52.037 0.066 0.000 0.581 88 A CB 0.086 19.026 19.000 -0.101 0.000 1.426 88 A HN 0.554 nan 8.150 nan 0.000 0.503 89 T N 1.103 115.634 114.554 -0.038 0.000 2.817 89 T HA 0.564 4.912 4.350 -0.004 0.000 0.293 89 T C -1.150 173.373 174.700 -0.295 0.000 0.964 89 T CA 0.664 62.691 62.100 -0.121 0.000 1.085 89 T CB 0.014 68.757 68.868 -0.207 0.000 0.921 89 T HN 0.351 nan 8.240 nan 0.000 0.502 90 Y N 2.371 122.539 120.300 -0.221 0.000 2.334 90 Y HA 0.420 4.968 4.550 -0.004 0.000 0.336 90 Y C -0.546 175.356 175.900 0.002 0.000 0.960 90 Y CA -0.923 57.171 58.100 -0.009 0.000 1.164 90 Y CB 0.839 39.364 38.460 0.108 0.000 1.155 90 Y HN 0.589 nan 8.280 nan 0.000 0.478 91 Y N 2.337 122.897 120.300 0.433 0.000 2.360 91 Y HA 0.481 5.029 4.550 -0.004 0.000 0.337 91 Y C 0.335 176.305 175.900 0.118 0.000 1.039 91 Y CA -1.477 56.815 58.100 0.321 0.000 1.109 91 Y CB 1.004 39.715 38.460 0.419 0.000 1.201 91 Y HN 0.646 nan 8.280 nan 0.000 0.458 92 c N 1.063 119.607 118.600 -0.093 0.000 2.366 92 c HA 1.009 5.576 4.570 -0.004 0.000 0.345 92 c C -0.014 173.828 174.090 -0.413 0.000 1.209 92 c CA -0.687 55.248 56.329 -0.656 0.000 2.050 92 c CB 0.094 41.932 42.510 -1.120 0.000 2.359 92 c HN 1.041 nan 8.230 nan 0.000 0.527 93 A N 2.979 125.481 122.820 -0.531 0.000 2.520 93 A HA 0.745 5.063 4.320 -0.004 0.000 0.298 93 A C -0.538 176.789 177.584 -0.429 0.000 1.051 93 A CA -0.650 51.011 52.037 -0.627 0.000 0.690 93 A CB 0.934 19.096 19.000 -1.396 0.000 1.281 93 A HN 1.048 nan 8.150 nan 0.000 0.402 94 R N 1.364 121.649 120.500 -0.358 0.000 2.449 94 R HA 0.307 4.644 4.340 -0.004 0.000 0.296 94 R C -1.009 175.160 176.300 -0.218 0.000 1.047 94 R CA 0.307 56.222 56.100 -0.307 0.000 1.018 94 R CB 0.351 30.336 30.300 -0.525 0.000 0.962 94 R HN 0.802 nan 8.270 nan 0.000 0.428 95 D N 1.441 121.774 120.400 -0.111 0.000 2.614 95 D HA 0.751 5.388 4.640 -0.004 0.000 0.264 95 D C -0.701 175.498 176.300 -0.169 0.000 1.092 95 D CA -0.082 53.852 54.000 -0.110 0.000 1.071 95 D CB 2.216 42.978 40.800 -0.062 0.000 1.443 95 D HN 0.686 nan 8.370 nan 0.000 0.528 96 G N -0.856 107.631 108.800 -0.522 0.000 2.336 96 G HA2 0.122 4.079 3.960 -0.004 0.000 0.300 96 G HA3 0.122 4.079 3.960 -0.004 0.000 0.300 96 G C -0.909 173.383 174.900 -1.013 0.000 1.375 96 G CA -0.262 44.168 45.100 -1.117 0.000 0.885 96 G HN 0.434 nan 8.290 nan 0.000 0.599 97 Y N -0.729 118.898 120.300 -1.122 0.000 2.470 97 Y HA 0.474 5.022 4.550 -0.004 0.000 0.284 97 Y C 1.607 177.214 175.900 -0.488 0.000 1.188 97 Y CA -0.473 57.210 58.100 -0.695 0.000 1.269 97 Y CB -0.445 37.661 38.460 -0.591 0.000 1.094 97 Y HN 0.404 nan 8.280 nan 0.000 0.518 98 Y N 0.592 120.644 120.300 -0.414 0.000 2.153 98 Y HA -0.054 4.493 4.550 -0.005 0.000 0.289 98 Y C 2.193 178.022 175.900 -0.119 0.000 1.119 98 Y CA 1.156 59.115 58.100 -0.236 0.000 1.116 98 Y CB -0.815 37.485 38.460 -0.267 0.000 1.004 98 Y HN 0.186 nan 8.280 nan 0.000 0.501 99 V N -2.834 117.104 119.914 0.039 0.000 3.945 99 V HA 0.194 4.312 4.120 -0.004 0.000 0.196 99 V C 0.825 176.895 176.094 -0.040 0.000 1.110 99 V CA -0.487 61.818 62.300 0.009 0.000 1.411 99 V CB -0.649 31.187 31.823 0.021 0.000 1.707 99 V HN 0.024 nan 8.190 nan 0.000 0.477 100 M N 3.243 122.867 119.600 0.039 0.000 2.538 100 M HA 0.166 4.644 4.480 -0.004 0.000 0.327 100 M C 0.382 176.752 176.300 0.117 0.000 1.545 100 M CA -0.025 55.252 55.300 -0.038 0.000 1.380 100 M CB 0.157 32.597 32.600 -0.266 0.000 1.657 100 M HN 0.720 nan 8.290 nan 0.000 0.459 101 D N 1.611 122.015 120.400 0.007 0.000 2.349 101 D HA -0.070 4.568 4.640 -0.004 0.000 0.215 101 D C -0.588 175.565 176.300 -0.244 0.000 1.016 101 D CA 0.667 54.633 54.000 -0.057 0.000 0.870 101 D CB 0.025 40.787 40.800 -0.062 0.000 0.917 101 D HN 0.370 nan 8.370 nan 0.000 0.524 102 Y N -1.187 119.090 120.300 -0.039 0.000 2.441 102 Y HA 0.420 4.968 4.550 -0.005 0.000 0.334 102 Y C -1.181 174.689 175.900 -0.049 0.000 1.061 102 Y CA -1.197 56.892 58.100 -0.017 0.000 1.032 102 Y CB 1.429 39.750 38.460 -0.232 0.000 1.266 102 Y HN -0.238 nan 8.280 nan 0.000 0.441 103 W N 1.129 122.444 121.300 0.024 0.000 2.864 103 W HA 0.738 5.394 4.660 -0.005 0.000 0.343 103 W C 0.315 176.870 176.519 0.060 0.000 1.109 103 W CA -1.151 56.199 57.345 0.007 0.000 1.192 103 W CB 1.492 30.905 29.460 -0.079 0.000 1.426 103 W HN 0.670 nan 8.180 nan 0.000 0.529 104 G N 0.590 109.579 108.800 0.314 0.000 2.525 104 G HA2 0.323 4.281 3.960 -0.004 0.000 0.287 104 G HA3 0.323 4.281 3.960 -0.004 0.000 0.287 104 G C 0.313 175.435 174.900 0.370 0.000 1.350 104 G CA -0.447 44.816 45.100 0.271 0.000 1.039 104 G HN 0.474 nan 8.290 nan 0.000 0.513 105 Q N -0.404 119.572 119.800 0.294 0.000 2.360 105 Q HA 0.266 4.603 4.340 -0.004 0.000 0.202 105 Q C 0.959 177.153 176.000 0.324 0.000 0.915 105 Q CA 0.563 56.545 55.803 0.298 0.000 0.943 105 Q CB 0.005 28.850 28.738 0.178 0.000 1.064 105 Q HN 1.505 nan 8.270 nan 0.000 0.511 106 G N 0.890 109.855 108.800 0.276 0.000 2.787 106 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.685 106 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.685 106 G C -0.964 173.942 174.900 0.010 0.000 1.437 106 G CA -0.057 45.004 45.100 -0.065 0.000 0.872 106 G HN 0.352 nan 8.290 nan 0.000 0.566 107 T N -0.772 113.787 114.554 0.008 0.000 2.921 107 T HA 0.626 4.973 4.350 -0.004 0.000 0.297 107 T C 0.166 174.905 174.700 0.065 0.000 1.013 107 T CA 0.721 62.854 62.100 0.055 0.000 0.990 107 T CB 1.410 70.328 68.868 0.083 0.000 1.023 107 T HN 1.716 nan 8.240 nan 0.000 0.447 108 S N 3.291 119.020 115.700 0.049 0.000 2.528 108 S HA 0.546 5.013 4.470 -0.004 0.000 0.277 108 S C -0.419 174.221 174.600 0.067 0.000 1.297 108 S CA -0.424 57.814 58.200 0.063 0.000 1.052 108 S CB 0.086 63.312 63.200 0.045 0.000 0.917 108 S HN 0.585 nan 8.310 nan 0.000 0.492 109 V N 6.248 126.230 119.914 0.113 0.000 2.376 109 V HA 0.397 4.515 4.120 -0.004 0.000 0.287 109 V C 0.215 176.359 176.094 0.083 0.000 1.015 109 V CA -0.590 61.754 62.300 0.073 0.000 0.834 109 V CB 1.477 33.331 31.823 0.052 0.000 1.001 109 V HN 0.991 nan 8.190 nan 0.000 0.428 110 T N 3.705 118.287 114.554 0.046 0.000 2.948 110 T HA 0.723 5.071 4.350 -0.004 0.000 0.285 110 T C -0.517 174.203 174.700 0.033 0.000 1.019 110 T CA -0.620 61.506 62.100 0.044 0.000 1.013 110 T CB 2.194 71.081 68.868 0.032 0.000 1.117 110 T HN 0.286 nan 8.240 nan 0.000 0.533 111 V N 1.822 121.756 119.914 0.032 0.000 2.509 111 V HA 0.498 4.616 4.120 -0.004 0.000 0.289 111 V C -0.836 175.270 176.094 0.020 0.000 1.026 111 V CA -0.650 61.665 62.300 0.025 0.000 0.872 111 V CB 1.453 33.296 31.823 0.033 0.000 1.017 111 V HN 0.956 nan 8.190 nan 0.000 0.436 112 S N 2.536 118.244 115.700 0.013 0.000 2.614 112 S HA 0.549 5.017 4.470 -0.004 0.000 0.288 112 S C 0.130 174.735 174.600 0.007 0.000 1.137 112 S CA -0.565 57.642 58.200 0.011 0.000 0.992 112 S CB 2.001 65.208 63.200 0.011 0.000 1.026 112 S HN 0.665 nan 8.310 nan 0.000 0.486 113 S N 0.000 115.704 115.700 0.007 0.000 2.498 113 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 113 S CA 0.000 58.203 58.200 0.005 0.000 1.107 113 S CB 0.000 63.203 63.200 0.005 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517