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 2xma_1_F DATA FIRST_RESID -2 DATA SEQUENCE GSHMTYVILP LEMKKGRGYV YQLEYHLIWC VKYRHQVLVG EVADGLKDIL DATA SEQUENCE RDIAAQNGLE VITMEVMPDH VHLLLSATPQ QAIPDFVKAL KGASARRMFV DATA SEQUENCE AYPQLKEKLW GGNLWNPSYC ILTVSENTRA QIQKYIESQ 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 -2 G C 0.000 174.726 174.900 -0.290 0.000 0.946 -2 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 -1 S N 1.406 116.926 115.700 -0.300 0.000 2.617 -1 S HA 0.666 5.133 4.470 -0.005 0.000 0.269 -1 S C -0.761 173.484 174.600 -0.592 0.000 1.292 -1 S CA -0.182 57.839 58.200 -0.298 0.000 1.010 -1 S CB 0.561 63.687 63.200 -0.124 0.000 0.944 -1 S HN 0.400 nan 8.310 nan 0.000 0.536 0 H N 0.979 120.057 119.070 0.013 0.000 2.759 0 H HA 0.289 4.841 4.556 -0.007 0.000 0.354 0 H C -0.980 174.364 175.328 0.026 0.000 1.074 0 H CA -0.740 55.319 56.048 0.018 0.000 1.226 0 H CB 1.387 31.157 29.762 0.013 0.000 1.648 0 H HN 0.398 nan 8.280 nan 0.000 0.529 1 M N 2.759 122.438 119.600 0.133 0.000 2.193 1 M HA 0.158 4.635 4.480 -0.005 0.000 0.342 1 M C -0.384 176.000 176.300 0.140 0.000 1.413 1 M CA 0.092 55.460 55.300 0.113 0.000 1.191 1 M CB -0.091 32.566 32.600 0.094 0.000 1.633 1 M HN 0.446 nan 8.290 nan 0.000 0.458 2 T N 5.212 119.831 114.554 0.108 0.000 2.918 2 T HA 0.590 4.937 4.350 -0.005 0.000 0.283 2 T C -1.082 173.697 174.700 0.132 0.000 1.001 2 T CA -0.179 61.957 62.100 0.060 0.000 1.041 2 T CB 0.694 69.562 68.868 -0.000 0.000 1.028 2 T HN 0.507 nan 8.240 nan 0.000 0.511 3 Y N -0.542 119.771 120.300 0.022 0.000 2.457 3 Y HA 0.719 5.269 4.550 0.000 0.000 0.343 3 Y C -0.826 175.084 175.900 0.017 0.000 0.994 3 Y CA -1.644 56.468 58.100 0.021 0.000 1.031 3 Y CB 0.636 39.111 38.460 0.024 0.000 1.246 3 Y HN 0.526 nan 8.280 nan 0.000 0.449 4 V N 2.167 122.167 119.914 0.144 0.000 3.019 4 V HA 0.712 4.829 4.120 -0.005 0.000 0.317 4 V C -0.164 175.999 176.094 0.116 0.000 1.094 4 V CA -1.210 61.129 62.300 0.066 0.000 1.000 4 V CB 2.045 33.882 31.823 0.023 0.000 1.060 4 V HN 0.948 nan 8.190 nan 0.000 0.443 5 I N 1.558 122.170 120.570 0.070 0.000 2.321 5 I HA 0.643 4.810 4.170 -0.005 0.000 0.291 5 I C -0.786 175.348 176.117 0.027 0.000 0.998 5 I CA -0.549 60.790 61.300 0.064 0.000 1.227 5 I CB 0.999 39.032 38.000 0.055 0.000 1.368 5 I HN 0.717 nan 8.210 nan 0.000 0.466 6 L N 9.043 130.276 121.223 0.016 0.000 2.296 6 L HA 0.754 5.091 4.340 -0.005 0.000 0.286 6 L C -2.434 174.419 176.870 -0.027 0.000 1.023 6 L CA -1.068 53.766 54.840 -0.011 0.000 0.812 6 L CB 1.065 43.109 42.059 -0.024 0.000 1.223 6 L HN 0.522 nan 8.230 nan 0.000 0.421 7 P HA 0.566 nan 4.420 nan 0.000 0.286 7 P C -1.751 175.518 177.300 -0.051 0.000 1.261 7 P CA -0.493 62.585 63.100 -0.035 0.000 0.821 7 P CB 1.359 33.042 31.700 -0.029 0.000 1.013 8 L N 1.078 122.267 121.223 -0.058 0.000 2.491 8 L HA 0.305 4.642 4.340 -0.005 0.000 0.267 8 L C -0.483 176.347 176.870 -0.066 0.000 0.971 8 L CA -0.588 54.211 54.840 -0.069 0.000 0.857 8 L CB 1.676 43.680 42.059 -0.091 0.000 1.226 8 L HN 0.401 nan 8.230 nan 0.000 0.408 9 E N 5.528 125.688 120.200 -0.066 0.000 2.223 9 E HA 0.457 4.803 4.350 -0.005 0.000 0.282 9 E C -1.019 175.526 176.600 -0.092 0.000 1.046 9 E CA -0.087 56.270 56.400 -0.072 0.000 0.857 9 E CB 0.658 30.320 29.700 -0.064 0.000 1.055 9 E HN 0.689 nan 8.360 nan 0.000 0.409 10 M N 3.095 122.628 119.600 -0.112 0.000 2.727 10 M HA 0.438 4.915 4.480 -0.005 0.000 0.300 10 M C -0.808 175.348 176.300 -0.239 0.000 1.246 10 M CA -1.089 54.112 55.300 -0.165 0.000 0.835 10 M CB 2.130 34.652 32.600 -0.130 0.000 1.755 10 M HN 0.196 nan 8.290 nan 0.000 0.473 11 K N 0.768 120.897 120.400 -0.453 0.000 2.221 11 K HA 0.635 4.952 4.320 -0.005 0.000 0.243 11 K C -1.276 175.014 176.600 -0.516 0.000 0.968 11 K CA -0.575 55.366 56.287 -0.576 0.000 0.846 11 K CB 1.768 33.687 32.500 -0.969 0.000 1.141 11 K HN 0.346 nan 8.250 nan 0.000 0.434 12 K N -0.205 120.059 120.400 -0.226 0.000 2.375 12 K HA 0.732 5.049 4.320 -0.005 0.000 0.249 12 K C -0.710 175.961 176.600 0.118 0.000 0.942 12 K CA -0.886 55.385 56.287 -0.027 0.000 0.806 12 K CB 2.195 34.666 32.500 -0.047 0.000 1.227 12 K HN 0.748 nan 8.250 nan 0.000 0.430 13 G N 0.404 109.235 108.800 0.051 0.000 2.921 13 G HA2 0.206 4.162 3.960 -0.005 0.000 0.291 13 G HA3 0.206 4.162 3.960 -0.005 0.000 0.291 13 G C 0.005 174.587 174.900 -0.529 0.000 1.370 13 G CA -0.446 44.570 45.100 -0.140 0.000 0.847 13 G HN 0.519 nan 8.290 nan 0.000 0.532 14 R N -0.396 119.766 120.500 -0.562 0.000 2.122 14 R HA -0.010 4.327 4.340 -0.005 0.000 0.236 14 R C 1.669 177.705 176.300 -0.440 0.000 1.129 14 R CA 2.544 58.414 56.100 -0.383 0.000 0.925 14 R CB -0.907 29.280 30.300 -0.189 0.000 0.850 14 R HN 0.701 nan 8.270 nan 0.000 0.431 15 G N -1.362 107.028 108.800 -0.684 0.000 4.547 15 G HA2 0.391 4.348 3.960 -0.005 0.000 0.301 15 G HA3 0.391 4.348 3.960 -0.005 0.000 0.301 15 G C -1.293 173.535 174.900 -0.119 0.000 1.240 15 G CA -0.083 44.856 45.100 -0.269 0.000 0.970 15 G HN 0.360 nan 8.290 nan 0.000 0.574 16 Y N -2.928 117.425 120.300 0.089 0.000 2.573 16 Y HA 0.628 5.175 4.550 -0.005 0.000 0.328 16 Y C -1.207 174.816 175.900 0.205 0.000 1.170 16 Y CA -1.787 56.389 58.100 0.126 0.000 1.078 16 Y CB 0.812 39.336 38.460 0.106 0.000 1.341 16 Y HN -0.054 nan 8.280 nan 0.000 0.459 17 V N 3.726 123.849 119.914 0.349 0.000 2.495 17 V HA 0.721 4.838 4.120 -0.005 0.000 0.298 17 V C -0.991 175.295 176.094 0.320 0.000 1.031 17 V CA -0.817 61.621 62.300 0.230 0.000 0.871 17 V CB 1.134 33.012 31.823 0.092 0.000 0.988 17 V HN 0.891 nan 8.190 nan 0.000 0.432 18 Y N 2.366 122.724 120.300 0.097 0.000 2.670 18 Y HA 0.857 5.404 4.550 -0.005 0.000 0.334 18 Y C -0.892 175.022 175.900 0.022 0.000 1.185 18 Y CA -1.343 56.794 58.100 0.060 0.000 1.053 18 Y CB 2.045 40.547 38.460 0.070 0.000 1.298 18 Y HN 0.456 nan 8.280 nan 0.000 0.459 19 Q N 2.092 121.973 119.800 0.135 0.000 3.025 19 Q HA 0.479 4.816 4.340 -0.005 0.000 0.216 19 Q C -2.609 173.417 176.000 0.042 0.000 0.828 19 Q CA -0.214 55.603 55.803 0.024 0.000 0.806 19 Q CB 0.943 29.655 28.738 -0.042 0.000 1.423 19 Q HN 0.831 nan 8.270 nan 0.000 0.455 20 L N 2.465 123.731 121.223 0.072 0.000 2.343 20 L HA 0.688 5.025 4.340 -0.005 0.000 0.278 20 L C -0.167 176.549 176.870 -0.257 0.000 0.996 20 L CA -0.550 54.223 54.840 -0.112 0.000 0.831 20 L CB 1.937 43.977 42.059 -0.031 0.000 1.232 20 L HN 0.458 nan 8.230 nan 0.000 0.413 21 E N 2.624 122.567 120.200 -0.429 0.000 2.317 21 E HA 0.590 4.937 4.350 -0.005 0.000 0.270 21 E C -1.772 174.524 176.600 -0.506 0.000 0.885 21 E CA -0.830 55.364 56.400 -0.344 0.000 0.760 21 E CB 2.835 32.450 29.700 -0.142 0.000 1.227 21 E HN 0.325 nan 8.360 nan 0.000 0.434 22 Y N -0.118 120.232 120.300 0.083 0.000 2.442 22 Y HA 0.241 4.788 4.550 -0.005 0.000 0.344 22 Y C -0.438 175.575 175.900 0.188 0.000 0.976 22 Y CA -0.923 57.267 58.100 0.149 0.000 1.040 22 Y CB 1.780 40.366 38.460 0.210 0.000 1.228 22 Y HN 0.546 nan 8.280 nan 0.000 0.451 23 H N 4.147 123.364 119.070 0.245 0.000 2.641 23 H HA 0.438 4.991 4.556 -0.005 0.000 0.295 23 H C -1.542 173.910 175.328 0.207 0.000 1.070 23 H CA -0.879 55.276 56.048 0.177 0.000 1.257 23 H CB 0.817 30.661 29.762 0.137 0.000 1.393 23 H HN 0.575 nan 8.280 nan 0.000 0.464 24 L N 7.327 128.721 121.223 0.286 0.000 2.296 24 L HA 0.468 4.805 4.340 -0.005 0.000 0.286 24 L C -1.341 175.547 176.870 0.030 0.000 1.023 24 L CA -0.441 54.510 54.840 0.184 0.000 0.812 24 L CB 0.923 43.159 42.059 0.296 0.000 1.223 24 L HN 0.588 nan 8.230 nan 0.000 0.421 25 I N 4.563 125.106 120.570 -0.044 0.000 2.647 25 I HA 0.610 4.777 4.170 -0.005 0.000 0.295 25 I C -1.434 174.690 176.117 0.012 0.000 1.078 25 I CA -0.542 60.620 61.300 -0.229 0.000 1.048 25 I CB 1.920 39.691 38.000 -0.382 0.000 1.239 25 I HN 0.813 nan 8.210 nan 0.000 0.421 26 W N 4.511 125.678 121.300 -0.221 0.000 3.248 26 W HA 0.745 5.402 4.660 -0.005 0.000 0.311 26 W C -1.976 174.449 176.519 -0.156 0.000 1.258 26 W CA -0.937 56.292 57.345 -0.192 0.000 1.191 26 W CB 0.199 29.499 29.460 -0.267 0.000 1.389 26 W HN 0.464 nan 8.180 nan 0.000 0.561 27 C N 1.051 120.495 119.300 0.239 0.000 2.531 27 C HA 0.793 5.250 4.460 -0.005 0.000 0.369 27 C C 0.514 175.777 174.990 0.455 0.000 1.258 27 C CA -0.787 58.368 59.018 0.228 0.000 1.876 27 C CB 1.330 29.133 27.740 0.105 0.000 2.256 27 C HN 0.544 nan 8.230 nan 0.000 0.510 28 V N 1.802 121.954 119.914 0.396 0.000 2.775 28 V HA 0.194 4.311 4.120 -0.005 0.000 0.299 28 V C 0.329 176.488 176.094 0.110 0.000 1.062 28 V CA -0.171 62.357 62.300 0.380 0.000 1.063 28 V CB 0.895 32.865 31.823 0.245 0.000 0.994 28 V HN 0.812 nan 8.190 nan 0.000 0.483 29 K N 3.429 123.801 120.400 -0.048 0.000 2.489 29 K HA 0.016 4.332 4.320 -0.005 0.000 0.278 29 K C -0.044 176.240 176.600 -0.527 0.000 1.000 29 K CA 0.624 56.665 56.287 -0.410 0.000 1.012 29 K CB -0.601 31.528 32.500 -0.618 0.000 0.903 29 K HN 0.611 nan 8.250 nan 0.000 0.485 30 Y N 1.088 121.248 120.300 -0.232 0.000 4.851 30 Y HA -0.398 4.149 4.550 -0.005 0.000 0.235 30 Y C 0.683 176.337 175.900 -0.409 0.000 0.998 30 Y CA 0.803 58.654 58.100 -0.416 0.000 1.980 30 Y CB -1.766 36.215 38.460 -0.798 0.000 1.561 30 Y HN 0.849 nan 8.280 nan 0.000 0.585 31 R N 0.517 120.949 120.500 -0.113 0.000 3.516 31 R HA -0.203 4.134 4.340 -0.005 0.000 0.271 31 R C -0.751 175.608 176.300 0.098 0.000 1.098 31 R CA 0.731 56.840 56.100 0.016 0.000 0.732 31 R CB -1.303 29.019 30.300 0.036 0.000 1.152 31 R HN 0.485 nan 8.270 nan 0.000 0.455 32 H N 1.265 120.413 119.070 0.130 0.000 2.722 32 H HA 0.071 4.624 4.556 -0.005 0.000 0.328 32 H C 0.383 175.764 175.328 0.088 0.000 1.067 32 H CA -0.013 56.101 56.048 0.109 0.000 1.447 32 H CB 0.844 30.675 29.762 0.115 0.000 1.469 32 H HN 0.285 nan 8.280 nan 0.000 0.544 33 Q N 3.266 123.191 119.800 0.209 0.000 3.026 33 Q HA 0.089 4.426 4.340 -0.005 0.000 0.258 33 Q C 1.015 177.064 176.000 0.082 0.000 1.388 33 Q CA -0.180 55.696 55.803 0.122 0.000 1.000 33 Q CB 0.272 29.067 28.738 0.094 0.000 1.634 33 Q HN 0.525 nan 8.270 nan 0.000 0.571 34 V N -1.607 118.356 119.914 0.081 0.000 3.621 34 V HA 0.138 4.255 4.120 -0.005 0.000 0.263 34 V C 0.749 176.837 176.094 -0.010 0.000 1.272 34 V CA 0.137 62.458 62.300 0.034 0.000 1.080 34 V CB -0.002 31.841 31.823 0.034 0.000 0.816 34 V HN 0.459 nan 8.190 nan 0.000 0.451 35 L N 2.490 123.716 121.223 0.006 0.000 2.382 35 L HA 0.492 4.829 4.340 -0.005 0.000 0.259 35 L C -0.194 176.652 176.870 -0.039 0.000 1.291 35 L CA 0.220 55.047 54.840 -0.021 0.000 1.176 35 L CB 0.285 42.359 42.059 0.025 0.000 1.373 35 L HN 0.266 nan 8.230 nan 0.000 0.426 36 V N 1.173 121.054 119.914 -0.055 0.000 3.159 36 V HA 0.882 4.999 4.120 -0.005 0.000 0.308 36 V C 0.736 176.798 176.094 -0.053 0.000 1.190 36 V CA 0.442 62.717 62.300 -0.042 0.000 1.037 36 V CB 1.879 33.690 31.823 -0.019 0.000 1.060 36 V HN 0.736 nan 8.190 nan 0.000 0.437 37 G N 3.908 112.689 108.800 -0.033 0.000 2.596 37 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.295 37 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.295 37 G C 0.712 175.593 174.900 -0.031 0.000 1.240 37 G CA 1.126 46.214 45.100 -0.021 0.000 0.985 37 G HN 1.639 nan 8.290 nan 0.000 0.555 38 E N 0.128 120.321 120.200 -0.011 0.000 2.347 38 E HA 0.080 4.427 4.350 -0.005 0.000 0.196 38 E C 2.408 178.924 176.600 -0.138 0.000 1.008 38 E CA 1.415 57.825 56.400 0.015 0.000 0.852 38 E CB -0.144 29.633 29.700 0.128 0.000 0.783 38 E HN 0.422 nan 8.360 nan 0.000 0.505 39 V N 1.793 121.520 119.914 -0.312 0.000 2.307 39 V HA -0.247 3.869 4.120 -0.005 0.000 0.245 39 V C 2.623 178.492 176.094 -0.374 0.000 1.045 39 V CA 1.845 63.737 62.300 -0.681 0.000 1.024 39 V CB -0.712 30.844 31.823 -0.446 0.000 0.651 39 V HN 0.488 nan 8.190 nan 0.000 0.449 40 A N 0.081 122.794 122.820 -0.178 0.000 1.877 40 A HA -0.242 4.074 4.320 -0.005 0.000 0.216 40 A C 2.007 179.560 177.584 -0.052 0.000 1.186 40 A CA 1.998 53.982 52.037 -0.088 0.000 0.620 40 A CB -0.655 18.309 19.000 -0.061 0.000 0.822 40 A HN 0.534 nan 8.150 nan 0.000 0.443 41 D N -0.277 120.100 120.400 -0.038 0.000 2.144 41 D HA -0.093 4.544 4.640 -0.005 0.000 0.199 41 D C 2.050 178.377 176.300 0.045 0.000 0.984 41 D CA 1.481 55.486 54.000 0.009 0.000 0.834 41 D CB -0.723 40.093 40.800 0.027 0.000 0.955 41 D HN 0.453 nan 8.370 nan 0.000 0.465 42 G N 0.906 109.740 108.800 0.057 0.000 2.422 42 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.218 42 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.218 42 G C 1.597 176.579 174.900 0.136 0.000 1.146 42 G CA 0.413 45.622 45.100 0.181 0.000 0.769 42 G HN 0.217 nan 8.290 nan 0.000 0.547 43 L N 0.769 122.028 121.223 0.060 0.000 2.017 43 L HA 0.064 4.401 4.340 -0.005 0.000 0.208 43 L C 2.689 179.621 176.870 0.104 0.000 1.073 43 L CA 1.884 56.790 54.840 0.109 0.000 0.745 43 L CB -0.604 41.522 42.059 0.112 0.000 0.894 43 L HN 0.134 nan 8.230 nan 0.000 0.432 44 K N -0.523 119.914 120.400 0.061 0.000 2.063 44 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 44 K C 1.801 178.436 176.600 0.059 0.000 1.048 44 K CA 1.628 57.943 56.287 0.046 0.000 0.928 44 K CB -0.363 32.150 32.500 0.021 0.000 0.713 44 K HN 0.397 nan 8.250 nan 0.000 0.442 45 D N 0.939 121.380 120.400 0.069 0.000 2.117 45 D HA -0.109 4.528 4.640 -0.005 0.000 0.197 45 D C 1.948 178.295 176.300 0.078 0.000 0.987 45 D CA 0.992 55.033 54.000 0.069 0.000 0.829 45 D CB -0.161 40.685 40.800 0.077 0.000 0.961 45 D HN 0.190 nan 8.370 nan 0.000 0.460 46 I N 0.566 121.197 120.570 0.102 0.000 2.179 46 I HA -0.234 3.933 4.170 -0.005 0.000 0.242 46 I C 2.450 178.629 176.117 0.105 0.000 1.088 46 I CA 0.701 62.067 61.300 0.110 0.000 1.357 46 I CB -0.225 37.861 38.000 0.143 0.000 1.051 46 I HN -0.030 nan 8.210 nan 0.000 0.409 47 L N 0.240 121.533 121.223 0.117 0.000 2.017 47 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 47 L C 2.790 179.704 176.870 0.075 0.000 1.073 47 L CA 1.469 56.378 54.840 0.116 0.000 0.745 47 L CB -0.632 41.506 42.059 0.131 0.000 0.894 47 L HN 0.170 nan 8.230 nan 0.000 0.432 48 R N -0.187 120.348 120.500 0.058 0.000 2.096 48 R HA -0.195 4.142 4.340 -0.005 0.000 0.235 48 R C 1.920 178.242 176.300 0.037 0.000 1.127 48 R CA 1.706 57.830 56.100 0.038 0.000 0.968 48 R CB -0.402 29.916 30.300 0.031 0.000 0.861 48 R HN 0.359 nan 8.270 nan 0.000 0.440 49 D N 0.749 121.176 120.400 0.045 0.000 2.084 49 D HA -0.110 4.527 4.640 -0.005 0.000 0.196 49 D C 1.792 178.115 176.300 0.039 0.000 0.985 49 D CA 1.158 55.183 54.000 0.041 0.000 0.826 49 D CB 0.018 40.847 40.800 0.047 0.000 0.978 49 D HN 0.099 nan 8.370 nan 0.000 0.456 50 I N 0.602 121.200 120.570 0.048 0.000 2.163 50 I HA -0.277 3.890 4.170 -0.005 0.000 0.243 50 I C 2.554 178.689 176.117 0.030 0.000 1.085 50 I CA 1.171 62.497 61.300 0.043 0.000 1.347 50 I CB -0.510 37.523 38.000 0.055 0.000 1.044 50 I HN 0.059 nan 8.210 nan 0.000 0.408 51 A N 0.945 123.781 122.820 0.027 0.000 1.883 51 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 51 A C 2.577 180.163 177.584 0.003 0.000 1.186 51 A CA 2.195 54.234 52.037 0.004 0.000 0.624 51 A CB -0.998 18.002 19.000 0.000 0.000 0.822 51 A HN 0.452 nan 8.150 nan 0.000 0.444 52 A N -0.947 121.880 122.820 0.012 0.000 1.908 52 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 52 A C 2.119 179.712 177.584 0.016 0.000 1.181 52 A CA 1.781 53.826 52.037 0.013 0.000 0.627 52 A CB -0.610 18.400 19.000 0.017 0.000 0.818 52 A HN 0.666 nan 8.150 nan 0.000 0.445 53 Q N -0.431 119.380 119.800 0.019 0.000 2.170 53 Q HA -0.077 4.260 4.340 -0.005 0.000 0.203 53 Q C 0.942 176.953 176.000 0.019 0.000 0.976 53 Q CA 1.211 57.026 55.803 0.020 0.000 0.858 53 Q CB -0.086 28.665 28.738 0.023 0.000 0.907 53 Q HN 0.636 nan 8.270 nan 0.000 0.433 54 N N -0.617 118.093 118.700 0.017 0.000 2.270 54 N HA 0.052 4.789 4.740 -0.005 0.000 0.198 54 N C 0.313 175.830 175.510 0.012 0.000 1.117 54 N CA 0.752 53.813 53.050 0.018 0.000 0.845 54 N CB 1.166 39.668 38.487 0.024 0.000 0.980 54 N HN 0.304 nan 8.380 nan 0.000 0.486 55 G N 1.381 110.187 108.800 0.010 0.000 2.249 55 G HA2 -0.271 3.685 3.960 -0.005 0.000 0.273 55 G HA3 -0.271 3.685 3.960 -0.005 0.000 0.273 55 G C -0.170 174.728 174.900 -0.002 0.000 1.036 55 G CA 0.084 45.191 45.100 0.013 0.000 0.824 55 G HN 0.282 nan 8.290 nan 0.000 0.504 56 L N 0.049 121.255 121.223 -0.028 0.000 2.282 56 L HA 0.470 4.807 4.340 -0.005 0.000 0.288 56 L C 0.659 177.502 176.870 -0.044 0.000 1.033 56 L CA -0.711 54.086 54.840 -0.072 0.000 0.807 56 L CB 1.678 43.644 42.059 -0.154 0.000 1.209 56 L HN 0.327 nan 8.230 nan 0.000 0.423 57 E N 2.928 123.108 120.200 -0.032 0.000 2.229 57 E HA 0.258 4.605 4.350 -0.005 0.000 0.283 57 E C -1.133 175.451 176.600 -0.026 0.000 1.030 57 E CA -0.655 55.734 56.400 -0.017 0.000 0.836 57 E CB 1.392 31.090 29.700 -0.003 0.000 1.068 57 E HN 0.304 nan 8.360 nan 0.000 0.401 58 V N 7.325 127.228 119.914 -0.018 0.000 2.408 58 V HA 0.040 4.156 4.120 -0.005 0.000 0.267 58 V C 1.086 177.171 176.094 -0.015 0.000 1.047 58 V CA -0.343 61.948 62.300 -0.016 0.000 0.937 58 V CB 0.910 32.728 31.823 -0.008 0.000 0.999 58 V HN 0.779 nan 8.190 nan 0.000 0.472 59 I N 2.999 123.558 120.570 -0.017 0.000 2.628 59 I HA 0.129 4.296 4.170 -0.005 0.000 0.255 59 I C 0.931 177.031 176.117 -0.028 0.000 1.119 59 I CA 1.099 62.384 61.300 -0.024 0.000 1.448 59 I CB -0.155 37.828 38.000 -0.028 0.000 1.133 59 I HN 0.553 nan 8.210 nan 0.000 0.438 60 T N 2.340 116.879 114.554 -0.026 0.000 2.933 60 T HA 0.536 4.882 4.350 -0.005 0.000 0.305 60 T C -0.651 174.035 174.700 -0.022 0.000 1.092 60 T CA -0.362 61.718 62.100 -0.034 0.000 1.008 60 T CB 2.701 71.535 68.868 -0.057 0.000 1.102 60 T HN 0.038 nan 8.240 nan 0.000 0.469 61 M N 3.122 122.705 119.600 -0.028 0.000 2.149 61 M HA 0.457 4.934 4.480 -0.005 0.000 0.273 61 M C -1.836 174.438 176.300 -0.043 0.000 0.972 61 M CA -0.434 54.846 55.300 -0.033 0.000 0.984 61 M CB 1.251 33.835 32.600 -0.027 0.000 1.699 61 M HN 0.357 nan 8.290 nan 0.000 0.462 62 E N 3.987 124.160 120.200 -0.046 0.000 2.224 62 E HA 0.469 4.816 4.350 -0.005 0.000 0.265 62 E C -1.351 175.196 176.600 -0.089 0.000 0.878 62 E CA -0.526 55.841 56.400 -0.054 0.000 0.759 62 E CB 2.825 32.495 29.700 -0.049 0.000 1.164 62 E HN 0.521 nan 8.360 nan 0.000 0.414 63 V N 4.371 124.223 119.914 -0.104 0.000 2.334 63 V HA 0.323 4.440 4.120 -0.005 0.000 0.281 63 V C -0.026 175.975 176.094 -0.154 0.000 1.016 63 V CA -0.611 61.604 62.300 -0.142 0.000 0.832 63 V CB 0.857 32.625 31.823 -0.092 0.000 0.999 63 V HN 0.604 nan 8.190 nan 0.000 0.439 64 M N 6.545 125.987 119.600 -0.262 0.000 2.368 64 M HA 0.452 4.929 4.480 -0.005 0.000 0.311 64 M C -1.458 174.733 176.300 -0.182 0.000 1.168 64 M CA -2.082 53.046 55.300 -0.288 0.000 1.044 64 M CB 0.683 32.903 32.600 -0.633 0.000 1.506 64 M HN 0.158 nan 8.290 nan 0.000 0.475 65 P HA -0.165 nan 4.420 nan 0.000 0.216 65 P C -0.008 177.314 177.300 0.037 0.000 1.150 65 P CA 1.439 64.531 63.100 -0.015 0.000 0.843 65 P CB 0.053 31.761 31.700 0.013 0.000 0.787 66 D N -3.327 117.109 120.400 0.061 0.000 2.433 66 D HA 0.011 4.647 4.640 -0.005 0.000 0.211 66 D C 0.572 177.012 176.300 0.233 0.000 1.114 66 D CA 0.010 54.112 54.000 0.169 0.000 0.837 66 D CB -0.506 40.416 40.800 0.203 0.000 0.984 66 D HN 0.325 nan 8.370 nan 0.000 0.505 67 H N -2.331 116.728 119.070 -0.017 0.000 2.967 67 H HA 0.583 5.135 4.556 -0.005 0.000 0.318 67 H C -1.822 173.312 175.328 -0.323 0.000 1.375 67 H CA -0.918 55.029 56.048 -0.168 0.000 1.132 67 H CB 0.798 30.442 29.762 -0.196 0.000 1.848 67 H HN -0.198 nan 8.280 nan 0.000 0.524 68 V N 1.487 121.048 119.914 -0.588 0.000 2.680 68 V HA 0.325 4.442 4.120 -0.005 0.000 0.309 68 V C -0.426 175.264 176.094 -0.673 0.000 1.052 68 V CA -0.661 61.184 62.300 -0.757 0.000 0.908 68 V CB 1.850 32.851 31.823 -1.370 0.000 1.001 68 V HN 0.740 nan 8.190 nan 0.000 0.431 69 H N 4.681 123.561 119.070 -0.317 0.000 2.589 69 H HA 0.646 5.199 4.556 -0.005 0.000 0.335 69 H C -1.154 174.114 175.328 -0.099 0.000 1.019 69 H CA -0.326 55.663 56.048 -0.098 0.000 1.213 69 H CB 2.084 31.878 29.762 0.053 0.000 1.472 69 H HN 0.400 nan 8.280 nan 0.000 0.508 70 L N 3.919 125.204 121.223 0.104 0.000 2.370 70 L HA 0.463 4.800 4.340 -0.005 0.000 0.266 70 L C -0.611 176.363 176.870 0.174 0.000 1.002 70 L CA -0.772 54.116 54.840 0.080 0.000 0.818 70 L CB 2.836 44.917 42.059 0.037 0.000 1.325 70 L HN 0.329 nan 8.230 nan 0.000 0.418 71 L N 3.856 125.128 121.223 0.083 0.000 2.343 71 L HA 0.578 4.915 4.340 -0.005 0.000 0.278 71 L C -0.994 175.900 176.870 0.041 0.000 0.996 71 L CA -0.314 54.567 54.840 0.068 0.000 0.831 71 L CB 1.820 43.870 42.059 -0.015 0.000 1.232 71 L HN 0.460 nan 8.230 nan 0.000 0.413 72 L N 2.036 123.297 121.223 0.063 0.000 2.319 72 L HA 0.578 4.915 4.340 -0.005 0.000 0.267 72 L C -0.106 176.772 176.870 0.013 0.000 1.011 72 L CA -0.516 54.327 54.840 0.005 0.000 0.818 72 L CB 2.182 44.188 42.059 -0.087 0.000 1.316 72 L HN 0.422 nan 8.230 nan 0.000 0.432 73 S N 0.637 116.330 115.700 -0.013 0.000 2.473 73 S HA 0.887 5.353 4.470 -0.005 0.000 0.307 73 S C -0.767 173.852 174.600 0.033 0.000 1.094 73 S CA -0.275 57.929 58.200 0.006 0.000 1.070 73 S CB 1.388 64.591 63.200 0.005 0.000 1.019 73 S HN 0.735 nan 8.310 nan 0.000 0.480 74 A N 2.734 125.613 122.820 0.098 0.000 2.530 74 A HA 0.886 5.203 4.320 -0.005 0.000 0.288 74 A C 0.072 177.731 177.584 0.125 0.000 1.172 74 A CA -0.633 51.469 52.037 0.110 0.000 0.733 74 A CB 0.983 20.063 19.000 0.133 0.000 1.320 74 A HN 0.913 nan 8.150 nan 0.000 0.419 75 T N -2.003 112.545 114.554 -0.010 0.000 2.881 75 T HA 0.544 4.891 4.350 -0.005 0.000 0.278 75 T C -2.168 172.304 174.700 -0.380 0.000 0.982 75 T CA -1.454 60.429 62.100 -0.362 0.000 0.989 75 T CB 1.018 69.734 68.868 -0.253 0.000 1.058 75 T HN 0.203 nan 8.240 nan 0.000 0.529 76 P HA -0.002 nan 4.420 nan 0.000 0.220 76 P C 1.149 178.283 177.300 -0.276 0.000 1.148 76 P CA 0.779 63.629 63.100 -0.418 0.000 0.803 76 P CB 0.017 31.351 31.700 -0.610 0.000 0.782 77 Q N -1.036 118.582 119.800 -0.304 0.000 2.451 77 Q HA 0.010 4.347 4.340 -0.005 0.000 0.206 77 Q C 0.498 176.454 176.000 -0.073 0.000 0.947 77 Q CA 0.646 56.343 55.803 -0.176 0.000 0.937 77 Q CB -0.461 28.178 28.738 -0.165 0.000 1.025 77 Q HN 0.435 nan 8.270 nan 0.000 0.511 78 Q N 0.603 120.387 119.800 -0.026 0.000 2.441 78 Q HA 0.495 4.832 4.340 -0.005 0.000 0.234 78 Q C -0.795 175.270 176.000 0.108 0.000 1.078 78 Q CA -0.509 55.340 55.803 0.077 0.000 0.907 78 Q CB 1.077 29.895 28.738 0.133 0.000 1.269 78 Q HN 0.200 nan 8.270 nan 0.000 0.502 79 A N 2.934 125.751 122.820 -0.005 0.000 2.462 79 A HA 0.121 4.438 4.320 -0.005 0.000 0.243 79 A C 1.008 178.358 177.584 -0.391 0.000 1.076 79 A CA -0.238 51.721 52.037 -0.130 0.000 0.773 79 A CB 0.229 19.151 19.000 -0.130 0.000 1.010 79 A HN 0.932 nan 8.150 nan 0.000 0.493 80 I N 2.455 122.656 120.570 -0.615 0.000 2.069 80 I HA -0.203 3.964 4.170 -0.005 0.000 0.237 80 I C -0.554 174.876 176.117 -1.146 0.000 1.053 80 I CA 1.913 62.460 61.300 -1.254 0.000 1.311 80 I CB -1.210 36.362 38.000 -0.713 0.000 1.030 80 I HN 0.492 nan 8.210 nan 0.000 0.398 81 P HA -0.152 nan 4.420 nan 0.000 0.217 81 P C 0.874 177.926 177.300 -0.415 0.000 1.148 81 P CA 1.491 64.321 63.100 -0.450 0.000 0.828 81 P CB -0.066 31.502 31.700 -0.220 0.000 0.783 82 D N -0.976 119.211 120.400 -0.355 0.000 2.097 82 D HA -0.148 4.489 4.640 -0.005 0.000 0.195 82 D C 1.641 177.850 176.300 -0.151 0.000 0.989 82 D CA 1.174 55.051 54.000 -0.205 0.000 0.827 82 D CB -0.899 39.829 40.800 -0.120 0.000 0.966 82 D HN 0.305 nan 8.370 nan 0.000 0.456 83 F N -0.094 119.753 119.950 -0.172 0.000 2.456 83 F HA 0.092 4.616 4.527 -0.005 0.000 0.298 83 F C 1.909 177.574 175.800 -0.226 0.000 1.104 83 F CA 0.144 58.046 58.000 -0.162 0.000 1.435 83 F CB -0.990 37.935 39.000 -0.126 0.000 1.078 83 F HN -0.205 nan 8.300 nan 0.000 0.546 84 V N 1.417 121.129 119.914 -0.335 0.000 2.307 84 V HA -0.244 3.873 4.120 -0.005 0.000 0.245 84 V C 2.716 178.577 176.094 -0.389 0.000 1.045 84 V CA 2.195 64.239 62.300 -0.427 0.000 1.024 84 V CB -0.783 30.488 31.823 -0.920 0.000 0.651 84 V HN 0.430 nan 8.190 nan 0.000 0.449 85 K N 0.572 120.779 120.400 -0.322 0.000 2.009 85 K HA -0.211 4.106 4.320 -0.005 0.000 0.210 85 K C 2.232 178.741 176.600 -0.152 0.000 1.049 85 K CA 1.757 57.911 56.287 -0.221 0.000 0.929 85 K CB -0.413 31.990 32.500 -0.162 0.000 0.714 85 K HN 0.385 nan 8.250 nan 0.000 0.440 86 A N 1.477 124.239 122.820 -0.097 0.000 1.892 86 A HA -0.176 4.140 4.320 -0.005 0.000 0.218 86 A C 2.199 179.756 177.584 -0.046 0.000 1.188 86 A CA 1.681 53.694 52.037 -0.041 0.000 0.631 86 A CB -0.711 18.292 19.000 0.005 0.000 0.822 86 A HN 0.349 nan 8.150 nan 0.000 0.447 87 L N -0.974 120.201 121.223 -0.079 0.000 1.988 87 L HA -0.193 4.144 4.340 -0.005 0.000 0.207 87 L C 2.694 179.431 176.870 -0.223 0.000 1.071 87 L CA 1.960 56.742 54.840 -0.096 0.000 0.744 87 L CB -0.447 41.575 42.059 -0.062 0.000 0.893 87 L HN 0.326 nan 8.230 nan 0.000 0.433 88 K N -0.174 119.919 120.400 -0.511 0.000 2.025 88 K HA -0.074 4.243 4.320 -0.005 0.000 0.207 88 K C 2.141 178.730 176.600 -0.019 0.000 1.049 88 K CA 1.248 57.189 56.287 -0.577 0.000 0.933 88 K CB -0.593 31.365 32.500 -0.903 0.000 0.714 88 K HN 0.368 nan 8.250 nan 0.000 0.438 89 G N 1.376 110.138 108.800 -0.063 0.000 2.480 89 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.216 89 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.216 89 G C 1.676 176.607 174.900 0.051 0.000 1.200 89 G CA 1.122 46.230 45.100 0.013 0.000 0.782 89 G HN 0.363 nan 8.290 nan 0.000 0.554 90 A N 1.047 123.889 122.820 0.037 0.000 1.933 90 A HA -0.021 4.295 4.320 -0.005 0.000 0.218 90 A C 2.756 180.398 177.584 0.096 0.000 1.175 90 A CA 2.672 54.743 52.037 0.057 0.000 0.628 90 A CB -0.741 18.285 19.000 0.043 0.000 0.814 90 A HN 0.783 nan 8.150 nan 0.000 0.444 91 S N 0.210 115.998 115.700 0.146 0.000 2.383 91 S HA 0.044 4.511 4.470 -0.005 0.000 0.227 91 S C 2.115 176.819 174.600 0.174 0.000 1.026 91 S CA 1.301 59.635 58.200 0.223 0.000 0.981 91 S CB -0.706 62.714 63.200 0.367 0.000 0.818 91 S HN 0.886 nan 8.310 nan 0.000 0.472 92 A N 2.620 125.533 122.820 0.155 0.000 1.877 92 A HA -0.057 4.260 4.320 -0.005 0.000 0.216 92 A C 2.276 179.820 177.584 -0.066 0.000 1.186 92 A CA 1.872 53.804 52.037 -0.175 0.000 0.620 92 A CB -0.825 18.072 19.000 -0.172 0.000 0.822 92 A HN 0.540 nan 8.150 nan 0.000 0.443 93 R N 0.020 120.558 120.500 0.063 0.000 2.088 93 R HA -0.083 4.254 4.340 -0.005 0.000 0.232 93 R C 2.291 178.659 176.300 0.113 0.000 1.136 93 R CA 2.109 58.277 56.100 0.114 0.000 0.926 93 R CB -0.590 29.761 30.300 0.084 0.000 0.837 93 R HN 0.519 nan 8.270 nan 0.000 0.429 94 R N -0.479 120.074 120.500 0.089 0.000 2.105 94 R HA -0.112 4.225 4.340 -0.005 0.000 0.239 94 R C 2.267 178.632 176.300 0.108 0.000 1.135 94 R CA 1.700 57.855 56.100 0.092 0.000 0.967 94 R CB -0.354 30.002 30.300 0.093 0.000 0.861 94 R HN 0.303 nan 8.270 nan 0.000 0.442 95 M N -0.435 119.210 119.600 0.074 0.000 2.117 95 M HA -0.126 4.351 4.480 -0.005 0.000 0.262 95 M C 2.056 178.420 176.300 0.106 0.000 1.065 95 M CA 1.547 56.894 55.300 0.078 0.000 1.114 95 M CB -0.707 31.811 32.600 -0.137 0.000 1.361 95 M HN 0.126 nan 8.290 nan 0.000 0.408 96 F N -0.415 119.566 119.950 0.052 0.000 2.234 96 F HA -0.173 4.351 4.527 -0.005 0.000 0.299 96 F C 2.321 178.146 175.800 0.041 0.000 1.087 96 F CA 0.431 58.454 58.000 0.038 0.000 1.340 96 F CB -0.085 38.914 39.000 -0.002 0.000 1.031 96 F HN -0.122 nan 8.300 nan 0.000 0.500 97 V N -0.491 119.550 119.914 0.212 0.000 2.407 97 V HA -0.216 3.901 4.120 -0.005 0.000 0.245 97 V C 2.378 178.490 176.094 0.031 0.000 1.041 97 V CA 1.712 64.073 62.300 0.103 0.000 1.040 97 V CB -0.927 30.938 31.823 0.070 0.000 0.671 97 V HN 0.319 nan 8.190 nan 0.000 0.455 98 A N -1.556 121.263 122.820 -0.001 0.000 2.016 98 A HA -0.006 4.311 4.320 -0.005 0.000 0.217 98 A C 0.957 178.233 177.584 -0.514 0.000 1.162 98 A CA 0.968 52.859 52.037 -0.244 0.000 0.662 98 A CB -0.229 18.622 19.000 -0.249 0.000 0.812 98 A HN 0.608 nan 8.150 nan 0.000 0.450 99 Y N -1.629 118.713 120.300 0.068 0.000 2.535 99 Y HA 0.328 4.875 4.550 -0.005 0.000 0.351 99 Y C -2.166 173.809 175.900 0.126 0.000 1.050 99 Y CA -2.050 56.093 58.100 0.071 0.000 1.168 99 Y CB 0.822 39.306 38.460 0.040 0.000 1.116 99 Y HN 0.143 nan 8.280 nan 0.000 0.654 100 P HA -0.249 nan 4.420 nan 0.000 0.218 100 P C 1.566 178.978 177.300 0.188 0.000 1.146 100 P CA 1.525 64.733 63.100 0.180 0.000 0.813 100 P CB 0.312 32.065 31.700 0.089 0.000 0.778 101 Q N -0.229 119.681 119.800 0.182 0.000 2.368 101 Q HA -0.145 4.192 4.340 -0.005 0.000 0.210 101 Q C 1.842 177.954 176.000 0.187 0.000 0.982 101 Q CA 1.299 57.196 55.803 0.158 0.000 0.884 101 Q CB -1.377 27.445 28.738 0.139 0.000 0.933 101 Q HN 0.332 nan 8.270 nan 0.000 0.460 102 L N 0.497 121.872 121.223 0.254 0.000 2.191 102 L HA -0.119 4.218 4.340 -0.005 0.000 0.212 102 L C 2.385 179.473 176.870 0.364 0.000 1.103 102 L CA 1.199 56.210 54.840 0.286 0.000 0.769 102 L CB -0.334 41.893 42.059 0.280 0.000 0.908 102 L HN 0.133 nan 8.230 nan 0.000 0.438 103 K N 0.147 120.731 120.400 0.306 0.000 2.442 103 K HA -0.167 4.150 4.320 -0.005 0.000 0.198 103 K C 1.835 178.598 176.600 0.272 0.000 1.044 103 K CA 0.798 57.199 56.287 0.191 0.000 0.948 103 K CB 0.060 32.585 32.500 0.041 0.000 0.762 103 K HN 0.353 nan 8.250 nan 0.000 0.472 104 E N -0.065 120.275 120.200 0.233 0.000 2.077 104 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 104 E C 1.395 178.217 176.600 0.370 0.000 0.989 104 E CA 1.160 57.696 56.400 0.226 0.000 0.800 104 E CB 0.143 29.925 29.700 0.136 0.000 0.746 104 E HN 0.174 nan 8.360 nan 0.000 0.452 105 K N -0.343 120.234 120.400 0.294 0.000 2.360 105 K HA 0.210 4.527 4.320 -0.005 0.000 0.196 105 K C -0.005 176.654 176.600 0.099 0.000 1.049 105 K CA 0.037 56.450 56.287 0.210 0.000 1.049 105 K CB 0.823 33.321 32.500 -0.004 0.000 0.881 105 K HN -0.015 nan 8.250 nan 0.000 0.542 106 L N 1.224 122.562 121.223 0.192 0.000 2.470 106 L HA 0.290 4.627 4.340 -0.005 0.000 0.253 106 L C -0.407 176.515 176.870 0.086 0.000 1.163 106 L CA -0.677 54.231 54.840 0.112 0.000 0.932 106 L CB 0.423 42.679 42.059 0.328 0.000 1.213 106 L HN 0.283 nan 8.230 nan 0.000 0.485 107 W N 0.200 121.553 121.300 0.088 0.000 3.220 107 W HA 0.383 5.040 4.660 -0.005 0.000 0.328 107 W C 1.204 177.713 176.519 -0.018 0.000 1.205 107 W CA -0.065 57.265 57.345 -0.024 0.000 1.773 107 W CB -0.151 29.298 29.460 -0.019 0.000 1.086 107 W HN 0.333 nan 8.180 nan 0.000 0.622 108 G N 0.772 109.482 108.800 -0.150 0.000 3.026 108 G HA2 0.301 4.258 3.960 -0.005 0.000 0.208 108 G HA3 0.301 4.258 3.960 -0.005 0.000 0.208 108 G C 1.424 176.324 174.900 0.000 0.000 1.169 108 G CA 0.226 45.312 45.100 -0.022 0.000 0.788 108 G HN 0.918 nan 8.290 nan 0.000 0.533 109 G N -0.336 108.435 108.800 -0.048 0.000 2.157 109 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.248 109 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.248 109 G C -0.035 174.904 174.900 0.065 0.000 0.979 109 G CA 0.003 45.076 45.100 -0.045 0.000 0.650 109 G HN 0.531 nan 8.290 nan 0.000 0.529 110 N N -0.319 118.440 118.700 0.099 0.000 2.296 110 N HA 0.506 5.242 4.740 -0.005 0.000 0.294 110 N C 0.684 176.227 175.510 0.054 0.000 1.033 110 N CA -0.598 52.492 53.050 0.067 0.000 0.839 110 N CB 2.267 40.718 38.487 -0.060 0.000 1.395 110 N HN 0.078 nan 8.380 nan 0.000 0.479 111 L N 0.216 121.317 121.223 -0.203 0.000 2.316 111 L HA 0.373 4.710 4.340 -0.005 0.000 0.207 111 L C -0.307 176.219 176.870 -0.574 0.000 1.070 111 L CA 0.316 54.763 54.840 -0.654 0.000 0.820 111 L CB 0.415 41.615 42.059 -1.431 0.000 0.992 111 L HN 0.444 nan 8.230 nan 0.000 0.466 112 W N 0.687 121.940 121.300 -0.078 0.000 2.512 112 W HA 0.263 4.920 4.660 -0.005 0.000 0.335 112 W C 0.330 176.781 176.519 -0.114 0.000 1.088 112 W CA -0.999 56.306 57.345 -0.067 0.000 1.236 112 W CB 0.458 29.826 29.460 -0.155 0.000 1.307 112 W HN -0.079 nan 8.180 nan 0.000 0.567 113 N N 3.623 122.459 118.700 0.227 0.000 2.454 113 N HA 0.003 4.740 4.740 -0.005 0.000 0.254 113 N C -1.022 174.520 175.510 0.053 0.000 1.228 113 N CA -0.959 52.120 53.050 0.047 0.000 0.900 113 N CB 1.181 39.707 38.487 0.065 0.000 1.089 113 N HN 0.166 nan 8.380 nan 0.000 0.449 114 P HA -0.018 nan 4.420 nan 0.000 0.230 114 P C -0.231 177.080 177.300 0.017 0.000 1.158 114 P CA 0.574 63.676 63.100 0.003 0.000 0.769 114 P CB 0.304 31.991 31.700 -0.021 0.000 0.807 115 S N -0.125 115.583 115.700 0.012 0.000 2.608 115 S HA 0.538 5.005 4.470 -0.005 0.000 0.291 115 S C -0.416 174.230 174.600 0.077 0.000 1.146 115 S CA -0.407 57.784 58.200 -0.016 0.000 1.043 115 S CB 0.582 63.738 63.200 -0.073 0.000 1.037 115 S HN 0.176 nan 8.310 nan 0.000 0.520 116 Y N -1.480 118.792 120.300 -0.047 0.000 2.545 116 Y HA 0.785 5.332 4.550 -0.005 0.000 0.348 116 Y C -0.672 175.209 175.900 -0.032 0.000 1.002 116 Y CA -1.415 56.674 58.100 -0.018 0.000 1.039 116 Y CB 0.559 38.989 38.460 -0.050 0.000 1.271 116 Y HN 0.659 nan 8.280 nan 0.000 0.467 117 C N 5.417 124.793 119.300 0.127 0.000 2.369 117 C HA 0.815 5.272 4.460 -0.005 0.000 0.322 117 C C -0.788 174.257 174.990 0.091 0.000 1.258 117 C CA -0.750 58.270 59.018 0.004 0.000 1.487 117 C CB -0.511 27.186 27.740 -0.071 0.000 2.165 117 C HN 0.931 nan 8.230 nan 0.000 0.483 118 I N 6.219 126.850 120.570 0.102 0.000 2.619 118 I HA 0.689 4.856 4.170 -0.005 0.000 0.292 118 I C -1.689 174.513 176.117 0.143 0.000 1.100 118 I CA -0.658 60.738 61.300 0.161 0.000 1.043 118 I CB 1.628 39.778 38.000 0.249 0.000 1.239 118 I HN 0.609 nan 8.210 nan 0.000 0.420 119 L N 5.593 126.934 121.223 0.196 0.000 2.401 119 L HA 0.539 4.876 4.340 -0.005 0.000 0.266 119 L C -0.007 177.023 176.870 0.268 0.000 0.991 119 L CA -0.463 54.497 54.840 0.199 0.000 0.818 119 L CB 2.271 44.431 42.059 0.168 0.000 1.321 119 L HN 0.588 nan 8.230 nan 0.000 0.413 120 T N -0.420 114.260 114.554 0.209 0.000 2.918 120 T HA 0.620 4.966 4.350 -0.005 0.000 0.302 120 T C -0.111 174.624 174.700 0.057 0.000 1.045 120 T CA -0.648 61.526 62.100 0.123 0.000 1.114 120 T CB 1.137 70.059 68.868 0.089 0.000 0.965 120 T HN 0.249 nan 8.240 nan 0.000 0.540 121 V N 2.634 122.531 119.914 -0.027 0.000 2.588 121 V HA 0.667 4.784 4.120 -0.005 0.000 0.304 121 V C -0.016 176.048 176.094 -0.051 0.000 1.042 121 V CA -0.860 61.429 62.300 -0.019 0.000 0.877 121 V CB 1.952 33.767 31.823 -0.013 0.000 0.996 121 V HN 1.261 nan 8.190 nan 0.000 0.425 122 S N 1.918 117.599 115.700 -0.032 0.000 2.599 122 S HA 0.520 4.987 4.470 -0.005 0.000 0.294 122 S C 0.462 175.040 174.600 -0.037 0.000 1.094 122 S CA -0.674 57.503 58.200 -0.038 0.000 0.931 122 S CB 2.334 65.519 63.200 -0.026 0.000 1.093 122 S HN 0.759 nan 8.310 nan 0.000 0.488 123 E N 0.784 120.958 120.200 -0.044 0.000 2.216 123 E HA -0.014 4.332 4.350 -0.005 0.000 0.192 123 E C -0.093 176.484 176.600 -0.037 0.000 0.988 123 E CA 0.550 56.924 56.400 -0.043 0.000 0.834 123 E CB 0.131 29.801 29.700 -0.050 0.000 0.772 123 E HN 0.588 nan 8.360 nan 0.000 0.479 124 N N 0.485 119.163 118.700 -0.036 0.000 2.432 124 N HA 0.109 4.846 4.740 -0.005 0.000 0.292 124 N C -0.400 175.102 175.510 -0.013 0.000 1.193 124 N CA -0.141 52.893 53.050 -0.027 0.000 0.878 124 N CB 1.676 40.140 38.487 -0.038 0.000 1.252 124 N HN 0.010 nan 8.380 nan 0.000 0.520 125 T N -2.558 111.995 114.554 -0.003 0.000 2.882 125 T HA 0.186 4.533 4.350 -0.005 0.000 0.287 125 T C 1.321 176.030 174.700 0.015 0.000 1.014 125 T CA -0.518 61.586 62.100 0.007 0.000 1.049 125 T CB 1.596 70.470 68.868 0.009 0.000 1.001 125 T HN 0.570 nan 8.240 nan 0.000 0.525 126 R N 0.996 121.508 120.500 0.019 0.000 2.103 126 R HA -0.133 4.204 4.340 -0.005 0.000 0.242 126 R C 2.453 178.772 176.300 0.032 0.000 1.142 126 R CA 1.706 57.823 56.100 0.027 0.000 0.960 126 R CB -1.070 29.246 30.300 0.027 0.000 0.858 126 R HN 0.841 nan 8.270 nan 0.000 0.439 127 A N 0.742 123.579 122.820 0.027 0.000 1.883 127 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 127 A C 2.098 179.705 177.584 0.039 0.000 1.186 127 A CA 1.637 53.692 52.037 0.029 0.000 0.624 127 A CB -0.550 18.463 19.000 0.022 0.000 0.822 127 A HN 0.549 nan 8.150 nan 0.000 0.444 128 Q N -0.622 119.200 119.800 0.037 0.000 2.084 128 Q HA -0.116 4.221 4.340 -0.005 0.000 0.202 128 Q C 2.061 178.110 176.000 0.082 0.000 0.978 128 Q CA 1.578 57.410 55.803 0.048 0.000 0.844 128 Q CB -0.328 28.427 28.738 0.029 0.000 0.898 128 Q HN 0.752 nan 8.270 nan 0.000 0.426 129 I N 0.591 121.204 120.570 0.072 0.000 2.226 129 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 129 I C 2.268 178.470 176.117 0.142 0.000 1.100 129 I CA 1.264 62.631 61.300 0.111 0.000 1.374 129 I CB -0.228 37.813 38.000 0.067 0.000 1.057 129 I HN 0.270 nan 8.210 nan 0.000 0.413 130 Q N 0.473 120.324 119.800 0.086 0.000 2.167 130 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 130 Q C 2.172 178.205 176.000 0.054 0.000 0.970 130 Q CA 1.214 57.054 55.803 0.062 0.000 0.855 130 Q CB -0.008 28.754 28.738 0.040 0.000 0.911 130 Q HN 0.432 nan 8.270 nan 0.000 0.438 131 K N -0.293 120.147 120.400 0.068 0.000 2.103 131 K HA -0.161 4.156 4.320 -0.005 0.000 0.204 131 K C 1.934 178.572 176.600 0.064 0.000 1.052 131 K CA 0.992 57.311 56.287 0.054 0.000 0.945 131 K CB -0.107 32.427 32.500 0.058 0.000 0.722 131 K HN 0.184 nan 8.250 nan 0.000 0.443 132 Y N 1.798 122.100 120.300 0.004 0.000 2.145 132 Y HA -0.203 4.344 4.550 -0.006 0.000 0.286 132 Y C 1.764 177.665 175.900 0.001 0.000 1.145 132 Y CA 1.373 59.474 58.100 0.002 0.000 1.148 132 Y CB -0.281 38.181 38.460 0.004 0.000 0.981 132 Y HN -0.064 nan 8.280 nan 0.000 0.507 133 I N 0.254 120.761 120.570 -0.105 0.000 2.208 133 I HA -0.284 3.883 4.170 -0.005 0.000 0.245 133 I C 2.270 178.279 176.117 -0.180 0.000 1.097 133 I CA 1.915 63.111 61.300 -0.172 0.000 1.363 133 I CB -0.425 37.572 38.000 -0.005 0.000 1.051 133 I HN 0.212 nan 8.210 nan 0.000 0.413 134 E N 0.947 121.083 120.200 -0.106 0.000 2.268 134 E HA -0.149 4.198 4.350 -0.005 0.000 0.195 134 E C 1.848 178.382 176.600 -0.110 0.000 0.995 134 E CA 1.076 57.426 56.400 -0.083 0.000 0.836 134 E CB -0.117 29.559 29.700 -0.041 0.000 0.763 134 E HN 0.456 nan 8.360 nan 0.000 0.491 135 S N 0.718 116.321 115.700 -0.162 0.000 2.743 135 S HA 0.010 4.477 4.470 -0.005 0.000 0.230 135 S C 0.269 174.748 174.600 -0.202 0.000 0.950 135 S CA 0.039 58.147 58.200 -0.153 0.000 0.976 135 S CB -0.854 62.273 63.200 -0.122 0.000 0.779 135 S HN 0.375 nan 8.310 nan 0.000 0.487 136 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 136 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 136 Q CA 0.000 55.689 55.803 -0.189 0.000 1.022 136 Q CB 0.000 28.672 28.738 -0.111 0.000 1.108 136 Q HN 0.000 nan 8.270 nan 0.000 0.481