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 3f08_1_B DATA FIRST_RESID 2 DATA SEQUENCE AHTTTSXEIF GSTEQVWQLI GGFNSLPDWL PYIPSSKLTE GGRVRHLANP DATA SEQUENCE DGETIIERLE VFNDKERYYT YSIXNAPFPV TNYLSTIQVK EGTESNTSLV DATA SEQUENCE EWSGTFTPVA VSDEEAINLV HGIYSDGLKA LQHAFLD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.221 177.584 -0.605 0.000 1.274 2 A CA 0.000 51.827 52.037 -0.350 0.000 0.836 2 A CB 0.000 18.737 19.000 -0.438 0.000 0.831 3 H N -0.494 118.246 119.070 -0.549 0.000 3.017 3 H HA 0.918 5.478 4.556 0.007 0.000 0.346 3 H C -1.313 173.977 175.328 -0.064 0.000 1.286 3 H CA -0.120 55.699 56.048 -0.382 0.000 1.120 3 H CB 1.582 31.231 29.762 -0.188 0.000 1.860 3 H HN 1.059 nan 8.280 nan 0.000 0.542 4 T N 0.314 114.970 114.554 0.170 0.000 2.885 4 T HA 0.541 4.895 4.350 0.007 0.000 0.322 4 T C -1.516 173.382 174.700 0.330 0.000 1.387 4 T CA -0.260 61.968 62.100 0.213 0.000 1.041 4 T CB 1.741 70.771 68.868 0.271 0.000 1.287 4 T HN 0.865 nan 8.240 nan 0.000 0.491 5 T N 1.819 116.558 114.554 0.310 0.000 2.932 5 T HA 0.688 5.042 4.350 0.007 0.000 0.318 5 T C -1.285 173.570 174.700 0.259 0.000 1.265 5 T CA -0.621 61.648 62.100 0.282 0.000 1.036 5 T CB 1.926 70.910 68.868 0.193 0.000 1.209 5 T HN 0.716 nan 8.240 nan 0.000 0.484 6 T N 0.623 115.290 114.554 0.189 0.000 2.916 6 T HA 0.767 5.121 4.350 0.007 0.000 0.305 6 T C -1.134 173.640 174.700 0.124 0.000 1.119 6 T CA -0.379 61.793 62.100 0.120 0.000 1.008 6 T CB 1.806 70.594 68.868 -0.133 0.000 1.129 6 T HN 0.676 nan 8.240 nan 0.000 0.480 10 I N 3.003 123.547 120.570 -0.045 0.000 2.396 10 I HA 0.255 4.429 4.170 0.007 0.000 0.292 10 I C 0.666 176.779 176.117 -0.006 0.000 0.999 10 I CA -0.628 60.576 61.300 -0.160 0.000 1.310 10 I CB 0.064 37.920 38.000 -0.241 0.000 1.404 10 I HN 0.368 nan 8.210 nan 0.000 0.496 11 F N 4.699 124.552 119.950 -0.162 0.000 2.659 11 F HA 0.485 5.016 4.527 0.007 0.000 0.360 11 F C 1.043 176.687 175.800 -0.261 0.000 1.218 11 F CA -0.870 57.049 58.000 -0.136 0.000 1.317 11 F CB -0.781 38.210 39.000 -0.014 0.000 1.697 11 F HN 0.425 nan 8.300 nan 0.000 0.637 12 G N -0.216 108.422 108.800 -0.270 0.000 2.732 12 G HA2 0.424 4.389 3.960 0.007 0.000 0.296 12 G HA3 0.424 4.389 3.960 0.007 0.000 0.296 12 G C -0.723 174.022 174.900 -0.258 0.000 1.448 12 G CA -0.842 43.988 45.100 -0.450 0.000 0.911 12 G HN 0.320 nan 8.290 nan 0.000 0.528 13 S N -0.189 115.452 115.700 -0.100 0.000 2.580 13 S HA 0.268 4.742 4.470 0.007 0.000 0.266 13 S C 1.914 176.478 174.600 -0.061 0.000 1.354 13 S CA 0.844 59.013 58.200 -0.053 0.000 1.008 13 S CB 0.927 64.127 63.200 0.001 0.000 0.898 13 S HN 1.450 nan 8.310 nan 0.000 0.555 14 T N -0.696 113.837 114.554 -0.036 0.000 2.759 14 T HA -0.148 4.207 4.350 0.007 0.000 0.269 14 T C 1.286 176.020 174.700 0.058 0.000 1.042 14 T CA 1.619 63.709 62.100 -0.017 0.000 1.140 14 T CB -0.736 68.111 68.868 -0.035 0.000 0.864 14 T HN 0.682 nan 8.240 nan 0.000 0.455 15 E N 1.555 121.794 120.200 0.065 0.000 2.072 15 E HA -0.069 4.286 4.350 0.007 0.000 0.191 15 E C 2.575 179.263 176.600 0.148 0.000 0.985 15 E CA 1.211 57.683 56.400 0.119 0.000 0.801 15 E CB -0.381 29.370 29.700 0.086 0.000 0.750 15 E HN 0.685 nan 8.360 nan 0.000 0.452 16 Q N -0.012 119.868 119.800 0.133 0.000 2.020 16 Q HA -0.109 4.235 4.340 0.007 0.000 0.202 16 Q C 2.302 178.482 176.000 0.300 0.000 0.982 16 Q CA 1.577 57.516 55.803 0.227 0.000 0.838 16 Q CB -0.183 28.759 28.738 0.340 0.000 0.899 16 Q HN 0.153 nan 8.270 nan 0.000 0.423 17 V N 0.595 120.596 119.914 0.145 0.000 2.287 17 V HA -0.260 3.864 4.120 0.007 0.000 0.248 17 V C 1.836 177.982 176.094 0.088 0.000 1.053 17 V CA 1.776 64.120 62.300 0.073 0.000 1.027 17 V CB -0.823 30.898 31.823 -0.170 0.000 0.646 17 V HN 0.607 nan 8.190 nan 0.000 0.447 18 W N 0.286 121.555 121.300 -0.052 0.000 2.402 18 W HA -0.168 4.497 4.660 0.008 0.000 0.286 18 W C 2.454 178.982 176.519 0.016 0.000 1.221 18 W CA 1.479 58.800 57.345 -0.040 0.000 1.257 18 W CB -0.081 29.357 29.460 -0.037 0.000 1.120 18 W HN 0.274 nan 8.180 nan 0.000 0.551 19 Q N 0.882 120.695 119.800 0.022 0.000 2.084 19 Q HA -0.209 4.135 4.340 0.007 0.000 0.202 19 Q C 2.424 178.348 176.000 -0.126 0.000 0.978 19 Q CA 1.477 57.247 55.803 -0.055 0.000 0.844 19 Q CB -0.961 27.805 28.738 0.046 0.000 0.898 19 Q HN 0.381 nan 8.270 nan 0.000 0.426 20 L N 0.550 121.725 121.223 -0.080 0.000 2.005 20 L HA -0.109 4.236 4.340 0.007 0.000 0.207 20 L C 2.197 178.930 176.870 -0.228 0.000 1.072 20 L CA 1.591 56.361 54.840 -0.116 0.000 0.744 20 L CB -0.296 41.716 42.059 -0.078 0.000 0.895 20 L HN 0.296 nan 8.230 nan 0.000 0.433 21 I N -4.659 115.672 120.570 -0.399 0.000 3.860 21 I HA 0.192 4.367 4.170 0.007 0.000 0.319 21 I C 2.052 177.983 176.117 -0.310 0.000 1.279 21 I CA 0.662 61.690 61.300 -0.453 0.000 1.220 21 I CB -0.406 37.056 38.000 -0.897 0.000 1.027 21 I HN 0.047 nan 8.210 nan 0.000 0.428 22 G N 1.651 109.968 108.800 -0.805 0.000 2.448 22 G HA2 -0.051 3.914 3.960 0.007 0.000 0.219 22 G HA3 -0.051 3.914 3.960 0.007 0.000 0.219 22 G C 1.010 175.684 174.900 -0.377 0.000 1.127 22 G CA 0.457 44.679 45.100 -1.464 0.000 0.766 22 G HN 0.552 nan 8.290 nan 0.000 0.552 23 G N -0.388 108.296 108.800 -0.194 0.000 2.361 23 G HA2 0.305 4.269 3.960 0.007 0.000 0.260 23 G HA3 0.305 4.269 3.960 0.007 0.000 0.260 23 G C 0.342 175.238 174.900 -0.006 0.000 1.261 23 G CA -0.633 44.432 45.100 -0.059 0.000 0.897 23 G HN 0.034 nan 8.290 nan 0.000 0.499 24 F N 2.338 122.119 119.950 -0.281 0.000 2.216 24 F HA -0.081 4.451 4.527 0.008 0.000 0.300 24 F C 2.035 177.714 175.800 -0.201 0.000 1.085 24 F CA 1.283 59.037 58.000 -0.410 0.000 1.326 24 F CB 0.222 38.978 39.000 -0.407 0.000 1.027 24 F HN 0.565 nan 8.300 nan 0.000 0.497 25 N N -0.584 118.042 118.700 -0.122 0.000 2.268 25 N HA -0.013 4.731 4.740 0.007 0.000 0.204 25 N C 0.618 176.064 175.510 -0.106 0.000 1.124 25 N CA 0.317 53.270 53.050 -0.160 0.000 0.838 25 N CB 0.143 38.581 38.487 -0.080 0.000 0.994 25 N HN 0.087 nan 8.380 nan 0.000 0.489 26 S N 0.363 116.036 115.700 -0.045 0.000 2.605 26 S HA 0.186 4.660 4.470 0.007 0.000 0.217 26 S C 1.766 176.399 174.600 0.055 0.000 0.958 26 S CA -0.388 57.834 58.200 0.036 0.000 0.919 26 S CB 0.232 63.489 63.200 0.095 0.000 0.780 26 S HN 0.334 nan 8.310 nan 0.000 0.507 27 L N 2.114 123.271 121.223 -0.110 0.000 2.081 27 L HA -0.109 4.236 4.340 0.007 0.000 0.212 27 L C -0.655 175.917 176.870 -0.498 0.000 1.080 27 L CA 1.340 55.908 54.840 -0.454 0.000 0.754 27 L CB -1.673 40.133 42.059 -0.421 0.000 0.893 27 L HN 0.227 nan 8.230 nan 0.000 0.433 28 P HA -0.106 nan 4.420 nan 0.000 0.230 28 P C 0.474 177.700 177.300 -0.123 0.000 1.158 28 P CA 1.060 64.035 63.100 -0.209 0.000 0.769 28 P CB -0.024 31.594 31.700 -0.137 0.000 0.807 29 D N -1.119 119.265 120.400 -0.027 0.000 2.347 29 D HA -0.050 4.595 4.640 0.007 0.000 0.215 29 D C 1.318 177.737 176.300 0.199 0.000 0.976 29 D CA 0.709 54.760 54.000 0.085 0.000 0.884 29 D CB -0.179 40.705 40.800 0.139 0.000 0.915 29 D HN 0.482 nan 8.370 nan 0.000 0.526 30 W N -1.249 120.006 121.300 -0.075 0.000 1.807 30 W HA 0.297 4.961 4.660 0.006 0.000 0.251 30 W C -0.876 175.595 176.519 -0.082 0.000 0.848 30 W CA -0.282 57.032 57.345 -0.052 0.000 1.157 30 W CB 0.163 29.617 29.460 -0.011 0.000 0.992 30 W HN -0.264 nan 8.180 nan 0.000 0.506 31 L N 3.484 124.408 121.223 -0.499 0.000 2.324 31 L HA 0.443 4.787 4.340 0.007 0.000 0.274 31 L C -1.514 174.968 176.870 -0.646 0.000 1.012 31 L CA -1.940 52.450 54.840 -0.750 0.000 0.859 31 L CB 1.607 43.072 42.059 -0.990 0.000 1.224 31 L HN -0.388 nan 8.230 nan 0.000 0.429 32 P HA -0.168 nan 4.420 nan 0.000 0.218 32 P C 0.640 177.811 177.300 -0.216 0.000 1.148 32 P CA 1.412 64.352 63.100 -0.266 0.000 0.822 32 P CB 0.017 31.653 31.700 -0.107 0.000 0.784 33 Y N -2.732 117.534 120.300 -0.057 0.000 2.529 33 Y HA 0.226 4.779 4.550 0.005 0.000 0.290 33 Y C 0.643 176.507 175.900 -0.059 0.000 1.177 33 Y CA -0.343 57.727 58.100 -0.050 0.000 1.305 33 Y CB -0.639 37.798 38.460 -0.038 0.000 1.047 33 Y HN -0.146 nan 8.280 nan 0.000 0.522 34 I N 2.800 123.272 120.570 -0.164 0.000 2.620 34 I HA 0.249 4.424 4.170 0.007 0.000 0.280 34 I C -2.055 173.986 176.117 -0.128 0.000 1.143 34 I CA -2.841 58.387 61.300 -0.121 0.000 1.163 34 I CB 0.872 38.749 38.000 -0.205 0.000 1.461 34 I HN -0.013 nan 8.210 nan 0.000 0.530 35 P HA -0.112 nan 4.420 nan 0.000 0.216 35 P C 0.676 177.935 177.300 -0.068 0.000 1.153 35 P CA 1.295 64.357 63.100 -0.063 0.000 0.858 35 P CB 0.536 32.215 31.700 -0.035 0.000 0.789 36 S N -2.381 113.281 115.700 -0.063 0.000 2.569 36 S HA 0.646 5.120 4.470 0.007 0.000 0.280 36 S C -1.288 173.271 174.600 -0.067 0.000 1.111 36 S CA -0.537 57.626 58.200 -0.061 0.000 0.887 36 S CB 1.276 64.449 63.200 -0.044 0.000 1.095 36 S HN -0.076 nan 8.310 nan 0.000 0.476 37 S N 2.343 118.000 115.700 -0.070 0.000 2.546 37 S HA 0.703 5.178 4.470 0.007 0.000 0.272 37 S C -1.999 172.567 174.600 -0.058 0.000 1.140 37 S CA -0.715 57.439 58.200 -0.076 0.000 0.920 37 S CB 0.885 64.007 63.200 -0.130 0.000 1.083 37 S HN 0.600 nan 8.310 nan 0.000 0.476 38 K N 3.024 123.407 120.400 -0.029 0.000 2.435 38 K HA 0.584 4.908 4.320 0.007 0.000 0.251 38 K C -1.169 175.440 176.600 0.016 0.000 0.954 38 K CA -0.612 55.658 56.287 -0.029 0.000 0.820 38 K CB 1.748 34.211 32.500 -0.062 0.000 1.292 38 K HN 0.653 nan 8.250 nan 0.000 0.436 39 L N 1.174 122.402 121.223 0.010 0.000 2.325 39 L HA 0.560 4.904 4.340 0.007 0.000 0.278 39 L C 0.660 177.561 176.870 0.051 0.000 1.023 39 L CA -0.602 54.277 54.840 0.064 0.000 0.811 39 L CB 1.879 43.969 42.059 0.052 0.000 1.249 39 L HN 0.818 nan 8.230 nan 0.000 0.431 40 T N -2.714 111.908 114.554 0.114 0.000 2.831 40 T HA 0.400 4.754 4.350 0.007 0.000 0.287 40 T C -0.142 174.610 174.700 0.087 0.000 1.070 40 T CA -0.787 61.359 62.100 0.077 0.000 1.010 40 T CB 1.611 70.543 68.868 0.106 0.000 1.264 40 T HN 0.670 nan 8.240 nan 0.000 0.532 41 E N -0.050 120.188 120.200 0.062 0.000 2.297 41 E HA -0.224 4.130 4.350 0.007 0.000 0.228 41 E C 0.946 177.563 176.600 0.030 0.000 1.213 41 E CA 0.625 57.054 56.400 0.050 0.000 0.712 41 E CB -1.859 27.882 29.700 0.068 0.000 1.202 41 E HN 1.553 nan 8.360 nan 0.000 0.376 42 G N -1.427 107.384 108.800 0.017 0.000 2.175 42 G HA2 -0.270 3.694 3.960 0.007 0.000 0.265 42 G HA3 -0.270 3.694 3.960 0.007 0.000 0.265 42 G C 0.857 175.753 174.900 -0.007 0.000 0.979 42 G CA 1.012 46.112 45.100 -0.000 0.000 0.663 42 G HN 1.501 nan 8.290 nan 0.000 0.533 43 G N -1.640 107.171 108.800 0.018 0.000 2.192 43 G HA2 -0.180 3.784 3.960 0.007 0.000 0.193 43 G HA3 -0.180 3.784 3.960 0.007 0.000 0.193 43 G C 0.806 175.729 174.900 0.039 0.000 0.999 43 G CA 0.887 46.002 45.100 0.024 0.000 0.659 43 G HN 0.835 nan 8.290 nan 0.000 0.503 44 R N -0.622 119.898 120.500 0.034 0.000 2.276 44 R HA 0.388 4.732 4.340 0.007 0.000 0.196 44 R C 0.400 176.781 176.300 0.136 0.000 0.961 44 R CA 0.876 56.978 56.100 0.003 0.000 1.024 44 R CB 0.587 30.885 30.300 -0.002 0.000 0.940 44 R HN 0.299 nan 8.270 nan 0.000 0.480 45 V N 2.026 122.077 119.914 0.229 0.000 2.588 45 V HA 0.318 4.442 4.120 0.007 0.000 0.304 45 V C -0.605 175.658 176.094 0.282 0.000 1.042 45 V CA -1.047 61.423 62.300 0.284 0.000 0.877 45 V CB 1.933 33.867 31.823 0.185 0.000 0.996 45 V HN 0.220 nan 8.190 nan 0.000 0.425 46 R N 2.078 122.678 120.500 0.166 0.000 2.562 46 R HA 0.716 5.061 4.340 0.007 0.000 0.298 46 R C -1.366 174.885 176.300 -0.082 0.000 0.961 46 R CA -0.799 55.278 56.100 -0.039 0.000 0.881 46 R CB 1.474 31.466 30.300 -0.512 0.000 1.159 46 R HN 0.711 nan 8.270 nan 0.000 0.450 47 H N 3.143 122.162 119.070 -0.084 0.000 2.581 47 H HA 0.337 4.897 4.556 0.007 0.000 0.308 47 H C -0.622 174.652 175.328 -0.089 0.000 1.040 47 H CA -0.475 55.535 56.048 -0.063 0.000 1.231 47 H CB 1.189 30.927 29.762 -0.040 0.000 1.396 47 H HN 0.360 nan 8.280 nan 0.000 0.467 48 L N 2.436 123.640 121.223 -0.030 0.000 2.282 48 L HA 0.664 5.009 4.340 0.007 0.000 0.288 48 L C 0.209 177.065 176.870 -0.024 0.000 1.033 48 L CA -1.018 53.792 54.840 -0.051 0.000 0.807 48 L CB 1.345 43.356 42.059 -0.080 0.000 1.209 48 L HN 0.568 nan 8.230 nan 0.000 0.423 49 A N 3.668 126.475 122.820 -0.023 0.000 2.304 49 A HA 0.528 4.853 4.320 0.007 0.000 0.323 49 A C -0.358 177.218 177.584 -0.013 0.000 1.195 49 A CA -0.729 51.299 52.037 -0.015 0.000 0.826 49 A CB 0.559 19.551 19.000 -0.013 0.000 1.184 49 A HN 0.910 nan 8.150 nan 0.000 0.496 50 N N 2.116 120.814 118.700 -0.004 0.000 2.447 50 N HA 0.419 5.163 4.740 0.007 0.000 0.271 50 N C -2.148 173.366 175.510 0.007 0.000 1.226 50 N CA -1.705 51.355 53.050 0.016 0.000 0.980 50 N CB 0.849 39.349 38.487 0.021 0.000 1.206 50 N HN 0.149 nan 8.380 nan 0.000 0.558 51 P HA -0.177 nan 4.420 nan 0.000 0.217 51 P C 0.459 177.757 177.300 -0.003 0.000 1.148 51 P CA 1.227 64.331 63.100 0.006 0.000 0.828 51 P CB 0.050 31.759 31.700 0.015 0.000 0.783 52 D N -1.643 118.753 120.400 -0.007 0.000 2.158 52 D HA -0.115 4.529 4.640 0.007 0.000 0.197 52 D C 1.790 178.080 176.300 -0.016 0.000 0.995 52 D CA 2.056 56.047 54.000 -0.014 0.000 0.846 52 D CB -0.462 40.324 40.800 -0.022 0.000 0.941 52 D HN 0.264 nan 8.370 nan 0.000 0.456 53 G N 0.761 109.552 108.800 -0.015 0.000 2.201 53 G HA2 -0.245 3.719 3.960 0.007 0.000 0.212 53 G HA3 -0.245 3.719 3.960 0.007 0.000 0.212 53 G C 0.209 175.098 174.900 -0.018 0.000 0.994 53 G CA 0.157 45.248 45.100 -0.015 0.000 0.644 53 G HN 0.397 nan 8.290 nan 0.000 0.508 54 E N 1.305 121.489 120.200 -0.025 0.000 2.360 54 E HA 0.477 4.831 4.350 0.007 0.000 0.269 54 E C -0.335 176.245 176.600 -0.034 0.000 1.022 54 E CA 0.319 56.697 56.400 -0.036 0.000 0.887 54 E CB 0.402 30.069 29.700 -0.056 0.000 0.990 54 E HN 0.146 nan 8.360 nan 0.000 0.426 55 T N 5.061 119.597 114.554 -0.030 0.000 2.797 55 T HA 0.436 4.790 4.350 0.007 0.000 0.279 55 T C -0.019 174.649 174.700 -0.053 0.000 0.991 55 T CA -0.530 61.558 62.100 -0.019 0.000 0.979 55 T CB 0.606 69.494 68.868 0.032 0.000 0.943 55 T HN 0.361 nan 8.240 nan 0.000 0.444 56 I N 3.268 123.799 120.570 -0.066 0.000 2.437 56 I HA 0.478 4.653 4.170 0.007 0.000 0.298 56 I C -0.332 175.712 176.117 -0.122 0.000 0.984 56 I CA -0.889 60.357 61.300 -0.091 0.000 1.214 56 I CB 1.377 39.340 38.000 -0.063 0.000 1.365 56 I HN 0.431 nan 8.210 nan 0.000 0.469 57 I N 5.732 126.220 120.570 -0.138 0.000 2.389 57 I HA 0.359 4.533 4.170 0.007 0.000 0.288 57 I C -0.494 175.593 176.117 -0.051 0.000 0.999 57 I CA -0.481 60.684 61.300 -0.225 0.000 1.129 57 I CB 1.443 39.257 38.000 -0.310 0.000 1.288 57 I HN 0.568 nan 8.210 nan 0.000 0.444 58 E N 5.494 125.691 120.200 -0.005 0.000 2.288 58 E HA 0.537 4.891 4.350 0.007 0.000 0.268 58 E C -0.930 175.864 176.600 0.325 0.000 0.885 58 E CA -1.084 55.436 56.400 0.199 0.000 0.767 58 E CB 3.127 32.937 29.700 0.182 0.000 1.220 58 E HN 0.425 nan 8.360 nan 0.000 0.427 59 R N 2.298 123.038 120.500 0.400 0.000 2.393 59 R HA 0.324 4.668 4.340 0.007 0.000 0.310 59 R C -1.094 175.391 176.300 0.307 0.000 0.968 59 R CA -0.791 55.506 56.100 0.328 0.000 0.867 59 R CB 0.748 31.176 30.300 0.213 0.000 1.124 59 R HN 0.422 nan 8.270 nan 0.000 0.450 60 L N 4.190 125.397 121.223 -0.026 0.000 2.418 60 L HA 0.151 4.495 4.340 0.007 0.000 0.274 60 L C 0.332 177.161 176.870 -0.067 0.000 1.135 60 L CA 0.750 55.347 54.840 -0.406 0.000 0.870 60 L CB 0.966 42.489 42.059 -0.893 0.000 1.154 60 L HN 0.817 nan 8.230 nan 0.000 0.462 61 E N 3.863 124.099 120.200 0.060 0.000 2.175 61 E HA 0.229 4.584 4.350 0.007 0.000 0.195 61 E C -0.421 176.235 176.600 0.094 0.000 0.934 61 E CA 0.611 57.068 56.400 0.095 0.000 0.870 61 E CB 0.531 30.314 29.700 0.139 0.000 0.838 61 E HN 0.445 nan 8.360 nan 0.000 0.474 62 V N 0.844 120.844 119.914 0.143 0.000 2.971 62 V HA 0.468 4.592 4.120 0.007 0.000 0.309 62 V C -1.297 174.905 176.094 0.181 0.000 1.130 62 V CA -0.978 61.411 62.300 0.149 0.000 0.964 62 V CB 2.551 34.496 31.823 0.203 0.000 1.029 62 V HN 0.123 nan 8.190 nan 0.000 0.427 63 F N 2.817 122.717 119.950 -0.083 0.000 2.596 63 F HA 0.667 5.198 4.527 0.007 0.000 0.311 63 F C -0.815 174.842 175.800 -0.237 0.000 1.116 63 F CA -0.352 57.583 58.000 -0.108 0.000 0.957 63 F CB 2.022 40.996 39.000 -0.042 0.000 1.250 63 F HN 0.577 nan 8.300 nan 0.000 0.444 64 N N 4.684 122.731 118.700 -1.089 0.000 2.571 64 N HA 0.158 4.902 4.740 0.007 0.000 0.286 64 N C -0.310 174.636 175.510 -0.940 0.000 1.138 64 N CA -0.394 52.171 53.050 -0.807 0.000 0.859 64 N CB 1.211 39.212 38.487 -0.810 0.000 1.414 64 N HN 0.761 nan 8.380 nan 0.000 0.529 65 D N 1.912 121.977 120.400 -0.560 0.000 2.097 65 D HA -0.111 4.533 4.640 0.007 0.000 0.195 65 D C 1.359 177.415 176.300 -0.406 0.000 0.989 65 D CA 1.477 55.320 54.000 -0.261 0.000 0.827 65 D CB 0.475 41.422 40.800 0.245 0.000 0.966 65 D HN 0.344 nan 8.370 nan 0.000 0.456 66 K N 0.336 120.573 120.400 -0.271 0.000 2.217 66 K HA -0.018 4.307 4.320 0.007 0.000 0.202 66 K C 1.624 178.034 176.600 -0.317 0.000 1.051 66 K CA 0.670 56.812 56.287 -0.243 0.000 0.952 66 K CB -0.092 32.334 32.500 -0.124 0.000 0.736 66 K HN 0.415 nan 8.250 nan 0.000 0.453 67 E N 0.608 120.598 120.200 -0.350 0.000 2.479 67 E HA 0.074 4.428 4.350 0.007 0.000 0.193 67 E C -0.640 175.722 176.600 -0.398 0.000 1.049 67 E CA -0.218 56.037 56.400 -0.242 0.000 0.870 67 E CB 0.073 29.768 29.700 -0.008 0.000 0.944 67 E HN 0.137 nan 8.360 nan 0.000 0.492 68 R N 0.316 120.267 120.500 -0.915 0.000 3.127 68 R HA -0.229 4.115 4.340 0.007 0.000 0.247 68 R C -1.132 174.471 176.300 -1.161 0.000 0.896 68 R CA 0.757 55.811 56.100 -1.744 0.000 0.624 68 R CB -2.414 27.148 30.300 -1.231 0.000 1.154 68 R HN 0.328 nan 8.270 nan 0.000 0.474 69 Y N -1.593 118.159 120.300 -0.913 0.000 2.624 69 Y HA 0.677 5.231 4.550 0.007 0.000 0.334 69 Y C -1.197 174.729 175.900 0.044 0.000 1.155 69 Y CA -1.916 56.023 58.100 -0.269 0.000 1.046 69 Y CB 1.154 39.470 38.460 -0.240 0.000 1.316 69 Y HN 0.153 nan 8.280 nan 0.000 0.457 70 Y N -1.047 119.440 120.300 0.312 0.000 2.534 70 Y HA 0.875 5.429 4.550 0.007 0.000 0.345 70 Y C -1.627 174.508 175.900 0.392 0.000 1.031 70 Y CA -1.556 56.713 58.100 0.282 0.000 1.022 70 Y CB 1.786 40.504 38.460 0.429 0.000 1.292 70 Y HN 0.753 nan 8.280 nan 0.000 0.459 71 T N 3.820 118.723 114.554 0.582 0.000 2.841 71 T HA 0.600 4.955 4.350 0.007 0.000 0.283 71 T C -1.521 173.471 174.700 0.487 0.000 1.000 71 T CA -0.669 61.677 62.100 0.411 0.000 0.977 71 T CB 0.821 69.845 68.868 0.261 0.000 0.979 71 T HN 0.716 nan 8.240 nan 0.000 0.446 72 Y N -0.238 120.310 120.300 0.413 0.000 2.609 72 Y HA 0.835 5.390 4.550 0.008 0.000 0.342 72 Y C -0.253 175.871 175.900 0.374 0.000 1.058 72 Y CA -1.346 57.007 58.100 0.421 0.000 1.055 72 Y CB 1.127 39.995 38.460 0.679 0.000 1.292 72 Y HN 0.638 nan 8.280 nan 0.000 0.476 73 S N 1.657 117.675 115.700 0.531 0.000 2.677 73 S HA 0.780 5.254 4.470 0.007 0.000 0.304 73 S C -0.907 174.032 174.600 0.565 0.000 1.108 73 S CA -0.803 57.665 58.200 0.446 0.000 0.944 73 S CB 1.799 65.171 63.200 0.287 0.000 1.127 73 S HN 0.767 nan 8.310 nan 0.000 0.511 77 A N 2.105 124.842 122.820 -0.138 0.000 2.612 77 A HA 0.735 5.059 4.320 0.007 0.000 0.293 77 A C -2.536 174.800 177.584 -0.413 0.000 1.075 77 A CA -0.756 51.088 52.037 -0.321 0.000 0.680 77 A CB 1.535 20.345 19.000 -0.316 0.000 1.279 77 A HN 0.337 nan 8.150 nan 0.000 0.411 78 P HA 0.365 nan 4.420 nan 0.000 0.243 78 P C -1.037 175.980 177.300 -0.472 0.000 1.672 78 P CA 0.174 62.978 63.100 -0.495 0.000 1.000 78 P CB -0.530 30.918 31.700 -0.420 0.000 1.562 79 F N 2.223 122.100 119.950 -0.122 0.000 2.421 79 F HA 0.351 4.882 4.527 0.006 0.000 0.337 79 F C -1.411 174.315 175.800 -0.123 0.000 1.105 79 F CA -3.450 54.455 58.000 -0.160 0.000 1.049 79 F CB 0.675 39.519 39.000 -0.261 0.000 1.139 79 F HN -0.126 nan 8.300 nan 0.000 0.479 80 P HA 0.113 nan 4.420 nan 0.000 0.232 80 P C -0.853 176.480 177.300 0.054 0.000 1.738 80 P CA 0.328 63.455 63.100 0.045 0.000 0.948 80 P CB -0.208 31.509 31.700 0.029 0.000 1.943 81 V N -3.050 116.906 119.914 0.069 0.000 3.147 81 V HA 0.830 4.954 4.120 0.007 0.000 0.306 81 V C -0.722 175.468 176.094 0.160 0.000 1.209 81 V CA -0.693 61.683 62.300 0.127 0.000 1.023 81 V CB 1.930 33.801 31.823 0.080 0.000 1.059 81 V HN 0.136 nan 8.190 nan 0.000 0.435 82 T N 0.894 115.578 114.554 0.217 0.000 2.887 82 T HA 0.524 4.879 4.350 0.007 0.000 0.292 82 T C -0.053 174.800 174.700 0.255 0.000 1.087 82 T CA 0.179 62.399 62.100 0.200 0.000 1.009 82 T CB 1.237 70.187 68.868 0.137 0.000 1.203 82 T HN 1.306 nan 8.240 nan 0.000 0.518 83 N N 0.622 119.451 118.700 0.215 0.000 2.735 83 N HA -0.194 4.551 4.740 0.007 0.000 0.248 83 N C -0.999 174.670 175.510 0.266 0.000 1.083 83 N CA 0.597 53.765 53.050 0.197 0.000 0.703 83 N CB -1.615 36.958 38.487 0.143 0.000 1.005 83 N HN 0.658 nan 8.380 nan 0.000 0.550 84 Y N 0.914 121.332 120.300 0.196 0.000 2.402 84 Y HA 0.456 5.010 4.550 0.007 0.000 0.333 84 Y C 0.241 176.252 175.900 0.186 0.000 1.076 84 Y CA 0.068 58.309 58.100 0.234 0.000 1.299 84 Y CB 0.543 39.131 38.460 0.214 0.000 1.197 84 Y HN 0.145 nan 8.280 nan 0.000 0.517 85 L N 5.489 126.488 121.223 -0.373 0.000 2.408 85 L HA 0.489 4.834 4.340 0.007 0.000 0.268 85 L C -0.844 175.689 176.870 -0.561 0.000 0.986 85 L CA -0.674 53.983 54.840 -0.306 0.000 0.820 85 L CB 2.159 44.155 42.059 -0.105 0.000 1.303 85 L HN 0.583 nan 8.230 nan 0.000 0.411 86 S N 1.068 116.441 115.700 -0.545 0.000 2.541 86 S HA 0.753 5.228 4.470 0.007 0.000 0.280 86 S C -1.034 173.399 174.600 -0.279 0.000 1.112 86 S CA -0.263 57.669 58.200 -0.446 0.000 0.925 86 S CB 2.034 64.926 63.200 -0.513 0.000 1.067 86 S HN 0.556 nan 8.310 nan 0.000 0.479 87 T N 3.910 118.420 114.554 -0.073 0.000 2.881 87 T HA 0.540 4.894 4.350 0.007 0.000 0.290 87 T C -0.966 173.662 174.700 -0.120 0.000 1.000 87 T CA -0.372 61.706 62.100 -0.037 0.000 0.978 87 T CB 1.095 69.935 68.868 -0.046 0.000 0.997 87 T HN 0.640 nan 8.240 nan 0.000 0.443 88 I N 2.997 123.393 120.570 -0.291 0.000 2.433 88 I HA 0.602 4.776 4.170 0.007 0.000 0.292 88 I C -0.814 175.156 176.117 -0.246 0.000 1.001 88 I CA -0.514 60.488 61.300 -0.497 0.000 1.119 88 I CB 1.551 38.968 38.000 -0.972 0.000 1.289 88 I HN 0.592 nan 8.210 nan 0.000 0.438 89 Q N 5.642 125.341 119.800 -0.168 0.000 2.359 89 Q HA 0.521 4.866 4.340 0.007 0.000 0.274 89 Q C -2.030 173.915 176.000 -0.091 0.000 1.074 89 Q CA -0.813 54.936 55.803 -0.089 0.000 0.810 89 Q CB 2.666 31.331 28.738 -0.123 0.000 1.342 89 Q HN 0.547 nan 8.270 nan 0.000 0.427 90 V N 4.224 124.087 119.914 -0.085 0.000 2.294 90 V HA 0.353 4.478 4.120 0.007 0.000 0.272 90 V C -0.335 175.692 176.094 -0.112 0.000 1.027 90 V CA -0.466 61.791 62.300 -0.072 0.000 0.823 90 V CB 0.855 32.688 31.823 0.017 0.000 1.030 90 V HN 0.675 nan 8.190 nan 0.000 0.457 91 K N 2.554 122.899 120.400 -0.092 0.000 2.109 91 K HA 0.516 4.841 4.320 0.007 0.000 0.243 91 K C -0.197 176.360 176.600 -0.072 0.000 1.006 91 K CA -0.963 55.271 56.287 -0.088 0.000 0.917 91 K CB 1.210 33.666 32.500 -0.074 0.000 1.081 91 K HN 0.467 nan 8.250 nan 0.000 0.468 92 E N 0.743 120.903 120.200 -0.066 0.000 2.465 92 E HA 0.041 4.396 4.350 0.007 0.000 0.260 92 E C 0.350 176.925 176.600 -0.041 0.000 0.980 92 E CA 0.325 56.694 56.400 -0.053 0.000 0.927 92 E CB 0.424 30.095 29.700 -0.048 0.000 0.934 92 E HN 0.637 nan 8.360 nan 0.000 0.459 93 G N 0.878 109.656 108.800 -0.036 0.000 2.543 93 G HA2 0.194 4.158 3.960 0.007 0.000 0.290 93 G HA3 0.194 4.158 3.960 0.007 0.000 0.290 93 G C 0.875 175.763 174.900 -0.019 0.000 1.310 93 G CA 0.034 45.120 45.100 -0.023 0.000 1.025 93 G HN 0.578 nan 8.290 nan 0.000 0.502 94 T N -2.502 112.045 114.554 -0.012 0.000 2.985 94 T HA 0.143 4.497 4.350 0.007 0.000 0.266 94 T C 0.740 175.427 174.700 -0.023 0.000 1.076 94 T CA 0.951 63.043 62.100 -0.015 0.000 1.135 94 T CB 0.030 68.893 68.868 -0.009 0.000 0.890 94 T HN 0.482 nan 8.240 nan 0.000 0.480 95 E N 0.680 120.863 120.200 -0.028 0.000 2.339 95 E HA 0.440 4.795 4.350 0.007 0.000 0.262 95 E C 0.690 177.271 176.600 -0.032 0.000 0.934 95 E CA -0.214 56.166 56.400 -0.034 0.000 0.802 95 E CB 1.790 31.460 29.700 -0.049 0.000 1.275 95 E HN 0.220 nan 8.360 nan 0.000 0.427 96 S N 0.234 115.917 115.700 -0.029 0.000 2.515 96 S HA -0.108 4.366 4.470 0.007 0.000 0.231 96 S C 0.939 175.524 174.600 -0.024 0.000 0.987 96 S CA 0.679 58.864 58.200 -0.024 0.000 0.936 96 S CB -0.231 62.958 63.200 -0.018 0.000 0.766 96 S HN 0.578 nan 8.310 nan 0.000 0.528 97 N N 1.615 120.297 118.700 -0.031 0.000 2.238 97 N HA 0.061 4.806 4.740 0.007 0.000 0.222 97 N C -0.102 175.384 175.510 -0.039 0.000 1.133 97 N CA 0.315 53.347 53.050 -0.029 0.000 0.854 97 N CB 0.270 38.741 38.487 -0.026 0.000 1.041 97 N HN 0.542 nan 8.380 nan 0.000 0.510 98 T N -3.516 111.014 114.554 -0.040 0.000 2.883 98 T HA 0.710 5.065 4.350 0.007 0.000 0.296 98 T C -0.801 173.871 174.700 -0.046 0.000 1.117 98 T CA -0.619 61.469 62.100 -0.019 0.000 1.006 98 T CB 1.896 70.777 68.868 0.022 0.000 1.191 98 T HN -0.044 nan 8.240 nan 0.000 0.508 99 S N 0.436 116.102 115.700 -0.057 0.000 2.549 99 S HA 0.642 5.117 4.470 0.007 0.000 0.280 99 S C -1.505 173.067 174.600 -0.048 0.000 1.109 99 S CA -0.777 57.380 58.200 -0.072 0.000 0.905 99 S CB 1.583 64.708 63.200 -0.125 0.000 1.081 99 S HN 0.864 nan 8.310 nan 0.000 0.477 100 L N 3.614 124.812 121.223 -0.042 0.000 2.272 100 L HA 0.547 4.891 4.340 0.007 0.000 0.284 100 L C -1.140 175.706 176.870 -0.040 0.000 1.045 100 L CA -0.281 54.543 54.840 -0.026 0.000 0.842 100 L CB 0.403 42.450 42.059 -0.019 0.000 1.224 100 L HN 0.448 nan 8.230 nan 0.000 0.430 101 V N 4.730 124.620 119.914 -0.040 0.000 2.406 101 V HA 0.375 4.500 4.120 0.007 0.000 0.272 101 V C 0.167 176.257 176.094 -0.007 0.000 1.043 101 V CA -0.546 61.724 62.300 -0.049 0.000 0.915 101 V CB 1.265 33.043 31.823 -0.075 0.000 0.988 101 V HN 0.724 nan 8.190 nan 0.000 0.466 102 E N 4.140 124.326 120.200 -0.022 0.000 2.176 102 E HA 0.319 4.673 4.350 0.007 0.000 0.267 102 E C -1.732 174.886 176.600 0.031 0.000 0.893 102 E CA -0.699 55.713 56.400 0.019 0.000 0.761 102 E CB 1.321 31.014 29.700 -0.011 0.000 1.133 102 E HN 0.659 nan 8.360 nan 0.000 0.409 103 W N 4.452 125.667 121.300 -0.141 0.000 2.538 103 W HA 0.400 5.063 4.660 0.006 0.000 0.322 103 W C -1.177 175.136 176.519 -0.344 0.000 1.028 103 W CA -0.899 56.247 57.345 -0.331 0.000 1.228 103 W CB 1.294 30.481 29.460 -0.455 0.000 1.356 103 W HN 0.540 nan 8.180 nan 0.000 0.452 104 S N 3.656 119.411 115.700 0.092 0.000 2.595 104 S HA 0.972 5.447 4.470 0.007 0.000 0.281 104 S C -0.632 174.099 174.600 0.219 0.000 1.117 104 S CA -0.736 57.566 58.200 0.169 0.000 0.873 104 S CB 2.369 65.641 63.200 0.119 0.000 1.108 104 S HN 0.776 nan 8.310 nan 0.000 0.477 105 G N 0.391 109.413 108.800 0.369 0.000 2.718 105 G HA2 0.675 4.639 3.960 0.007 0.000 0.295 105 G HA3 0.675 4.639 3.960 0.007 0.000 0.295 105 G C -1.013 174.030 174.900 0.237 0.000 1.421 105 G CA -0.378 44.887 45.100 0.275 0.000 0.902 105 G HN 1.243 nan 8.290 nan 0.000 0.501 106 T N -1.300 113.297 114.554 0.071 0.000 2.876 106 T HA 0.860 5.214 4.350 0.007 0.000 0.289 106 T C -0.666 174.048 174.700 0.023 0.000 1.014 106 T CA -0.781 61.253 62.100 -0.110 0.000 0.986 106 T CB 1.459 70.272 68.868 -0.091 0.000 1.021 106 T HN 1.519 nan 8.240 nan 0.000 0.458 107 F N -1.811 118.180 119.950 0.069 0.000 2.807 107 F HA 0.708 5.240 4.527 0.008 0.000 0.316 107 F C -1.162 174.703 175.800 0.108 0.000 1.162 107 F CA -1.250 56.827 58.000 0.129 0.000 0.910 107 F CB 0.804 39.968 39.000 0.274 0.000 1.314 107 F HN 0.537 nan 8.300 nan 0.000 0.454 108 T N 1.977 116.724 114.554 0.321 0.000 2.786 108 T HA 0.556 4.910 4.350 0.007 0.000 0.283 108 T C -2.927 171.934 174.700 0.268 0.000 0.992 108 T CA -1.410 60.810 62.100 0.200 0.000 0.954 108 T CB 1.715 70.662 68.868 0.131 0.000 0.934 108 T HN 0.258 nan 8.240 nan 0.000 0.440 109 P HA 0.335 nan 4.420 nan 0.000 0.271 109 P C -1.067 176.305 177.300 0.120 0.000 1.216 109 P CA -0.429 62.787 63.100 0.193 0.000 0.776 109 P CB 0.627 32.422 31.700 0.157 0.000 0.881 110 V N 2.710 122.681 119.914 0.095 0.000 2.482 110 V HA 0.526 4.650 4.120 0.007 0.000 0.295 110 V C 0.565 176.686 176.094 0.046 0.000 1.026 110 V CA 0.112 62.452 62.300 0.067 0.000 0.856 110 V CB 0.671 32.534 31.823 0.066 0.000 1.001 110 V HN 0.769 nan 8.190 nan 0.000 0.424 111 A N 3.966 126.808 122.820 0.037 0.000 3.201 111 A HA -0.110 4.214 4.320 0.007 0.000 0.260 111 A C 0.350 177.947 177.584 0.022 0.000 1.222 111 A CA 1.367 53.419 52.037 0.025 0.000 1.124 111 A CB -2.104 16.908 19.000 0.019 0.000 1.155 111 A HN 1.991 nan 8.150 nan 0.000 0.924 112 V N -3.053 116.878 119.914 0.029 0.000 3.159 112 V HA 0.938 5.062 4.120 0.007 0.000 0.308 112 V C 0.349 176.461 176.094 0.031 0.000 1.190 112 V CA -0.134 62.179 62.300 0.023 0.000 1.037 112 V CB 1.527 33.361 31.823 0.018 0.000 1.060 112 V HN 1.682 nan 8.190 nan 0.000 0.437 113 S N 0.050 115.764 115.700 0.022 0.000 2.600 113 S HA 0.207 4.681 4.470 0.007 0.000 0.265 113 S C 0.602 175.226 174.600 0.041 0.000 1.325 113 S CA 0.271 58.485 58.200 0.024 0.000 1.002 113 S CB 0.649 63.855 63.200 0.011 0.000 0.921 113 S HN 0.832 nan 8.310 nan 0.000 0.554 114 D N 1.246 121.670 120.400 0.041 0.000 2.149 114 D HA -0.128 4.516 4.640 0.007 0.000 0.198 114 D C 1.607 177.940 176.300 0.055 0.000 0.990 114 D CA 1.630 55.666 54.000 0.059 0.000 0.839 114 D CB -0.154 40.659 40.800 0.021 0.000 0.948 114 D HN 0.687 nan 8.370 nan 0.000 0.460 115 E N 0.968 121.179 120.200 0.017 0.000 2.110 115 E HA -0.157 4.197 4.350 0.007 0.000 0.193 115 E C 1.886 178.483 176.600 -0.004 0.000 0.988 115 E CA 0.692 57.090 56.400 -0.003 0.000 0.804 115 E CB -0.159 29.531 29.700 -0.017 0.000 0.745 115 E HN 0.397 nan 8.360 nan 0.000 0.458 116 E N -0.231 119.970 120.200 0.001 0.000 2.112 116 E HA -0.068 4.286 4.350 0.007 0.000 0.190 116 E C 1.924 178.507 176.600 -0.028 0.000 0.979 116 E CA 0.743 57.133 56.400 -0.017 0.000 0.814 116 E CB -0.025 29.667 29.700 -0.013 0.000 0.762 116 E HN 0.256 nan 8.360 nan 0.000 0.460 117 A N 0.958 123.787 122.820 0.015 0.000 1.898 117 A HA -0.133 4.192 4.320 0.007 0.000 0.216 117 A C 2.101 179.655 177.584 -0.050 0.000 1.181 117 A CA 0.947 52.974 52.037 -0.017 0.000 0.620 117 A CB -0.516 18.570 19.000 0.143 0.000 0.819 117 A HN 0.272 nan 8.150 nan 0.000 0.442 118 I N -0.061 120.581 120.570 0.120 0.000 2.179 118 I HA -0.276 3.899 4.170 0.007 0.000 0.242 118 I C 2.454 178.564 176.117 -0.012 0.000 1.088 118 I CA 1.767 63.154 61.300 0.144 0.000 1.357 118 I CB -0.347 37.711 38.000 0.097 0.000 1.051 118 I HN 0.457 nan 8.210 nan 0.000 0.409 119 N N 1.052 119.721 118.700 -0.051 0.000 2.166 119 N HA -0.208 4.536 4.740 0.007 0.000 0.186 119 N C 1.754 177.193 175.510 -0.118 0.000 1.019 119 N CA 1.219 54.222 53.050 -0.079 0.000 0.856 119 N CB -0.159 38.283 38.487 -0.075 0.000 0.993 119 N HN 0.231 nan 8.380 nan 0.000 0.426 120 L N -0.093 121.027 121.223 -0.171 0.000 2.027 120 L HA 0.004 4.348 4.340 0.007 0.000 0.206 120 L C 1.976 178.594 176.870 -0.420 0.000 1.074 120 L CA 1.386 56.072 54.840 -0.257 0.000 0.745 120 L CB -0.741 41.167 42.059 -0.253 0.000 0.898 120 L HN 0.033 nan 8.230 nan 0.000 0.433 121 V N -0.132 119.470 119.914 -0.519 0.000 2.295 121 V HA -0.307 3.818 4.120 0.007 0.000 0.246 121 V C 2.682 178.259 176.094 -0.861 0.000 1.049 121 V CA 2.014 63.836 62.300 -0.798 0.000 1.024 121 V CB -1.125 30.190 31.823 -0.847 0.000 0.648 121 V HN 0.664 nan 8.190 nan 0.000 0.447 122 H N 0.783 119.531 119.070 -0.537 0.000 2.387 122 H HA -0.134 4.426 4.556 0.007 0.000 0.299 122 H C 2.285 177.442 175.328 -0.286 0.000 1.090 122 H CA 1.885 57.723 56.048 -0.350 0.000 1.332 122 H CB -0.301 29.375 29.762 -0.144 0.000 1.386 122 H HN 0.436 nan 8.280 nan 0.000 0.516 123 G N 0.826 109.542 108.800 -0.141 0.000 2.422 123 G HA2 -0.173 3.792 3.960 0.007 0.000 0.218 123 G HA3 -0.173 3.792 3.960 0.007 0.000 0.218 123 G C 2.019 176.780 174.900 -0.232 0.000 1.146 123 G CA 0.767 45.790 45.100 -0.128 0.000 0.769 123 G HN 0.409 nan 8.290 nan 0.000 0.547 124 I N -0.404 119.932 120.570 -0.390 0.000 2.202 124 I HA -0.145 4.029 4.170 0.007 0.000 0.242 124 I C 2.435 178.355 176.117 -0.330 0.000 1.091 124 I CA 0.827 61.895 61.300 -0.388 0.000 1.368 124 I CB -0.278 37.395 38.000 -0.545 0.000 1.058 124 I HN 0.083 nan 8.210 nan 0.000 0.410 125 Y N 0.319 120.236 120.300 -0.638 0.000 2.181 125 Y HA -0.206 4.348 4.550 0.007 0.000 0.288 125 Y C 3.043 178.796 175.900 -0.245 0.000 1.146 125 Y CA 1.072 58.699 58.100 -0.789 0.000 1.164 125 Y CB -1.388 36.631 38.460 -0.734 0.000 0.982 125 Y HN 0.142 nan 8.280 nan 0.000 0.515 126 S N -0.194 115.453 115.700 -0.089 0.000 2.382 126 S HA -0.160 4.315 4.470 0.007 0.000 0.228 126 S C 1.682 176.331 174.600 0.082 0.000 1.027 126 S CA 1.560 59.754 58.200 -0.010 0.000 0.991 126 S CB -0.267 62.908 63.200 -0.042 0.000 0.823 126 S HN 0.377 nan 8.310 nan 0.000 0.469 127 D N 0.715 121.147 120.400 0.053 0.000 2.123 127 D HA 0.038 4.683 4.640 0.007 0.000 0.200 127 D C 2.127 178.596 176.300 0.282 0.000 0.976 127 D CA 1.220 55.284 54.000 0.107 0.000 0.831 127 D CB -0.991 39.798 40.800 -0.018 0.000 0.974 127 D HN 0.528 nan 8.370 nan 0.000 0.469 128 G N 0.770 109.788 108.800 0.364 0.000 2.418 128 G HA2 -0.178 3.786 3.960 0.007 0.000 0.217 128 G HA3 -0.178 3.786 3.960 0.007 0.000 0.217 128 G C 1.752 177.038 174.900 0.644 0.000 1.158 128 G CA 0.227 45.687 45.100 0.601 0.000 0.771 128 G HN 0.249 nan 8.290 nan 0.000 0.545 129 L N -0.255 121.283 121.223 0.526 0.000 2.156 129 L HA 0.014 4.359 4.340 0.007 0.000 0.208 129 L C 2.887 179.913 176.870 0.261 0.000 1.095 129 L CA 0.936 56.006 54.840 0.383 0.000 0.770 129 L CB -0.261 41.970 42.059 0.288 0.000 0.914 129 L HN 0.195 nan 8.230 nan 0.000 0.439 130 K N 0.233 120.771 120.400 0.230 0.000 2.097 130 K HA -0.078 4.246 4.320 0.007 0.000 0.205 130 K C 2.254 178.987 176.600 0.221 0.000 1.050 130 K CA 1.191 57.581 56.287 0.171 0.000 0.938 130 K CB -0.148 32.433 32.500 0.134 0.000 0.718 130 K HN 0.247 nan 8.250 nan 0.000 0.442 131 A N 1.319 124.310 122.820 0.286 0.000 1.930 131 A HA -0.134 4.191 4.320 0.007 0.000 0.217 131 A C 2.058 179.867 177.584 0.375 0.000 1.175 131 A CA 1.017 53.233 52.037 0.299 0.000 0.627 131 A CB -0.411 18.749 19.000 0.267 0.000 0.815 131 A HN 0.224 nan 8.150 nan 0.000 0.443 132 L N -0.462 121.024 121.223 0.437 0.000 2.093 132 L HA -0.148 4.196 4.340 0.007 0.000 0.208 132 L C 2.419 179.471 176.870 0.304 0.000 1.085 132 L CA 2.612 57.686 54.840 0.390 0.000 0.755 132 L CB -0.703 41.500 42.059 0.240 0.000 0.904 132 L HN 0.478 nan 8.230 nan 0.000 0.435 133 Q N -1.151 118.769 119.800 0.199 0.000 2.084 133 Q HA -0.269 4.076 4.340 0.007 0.000 0.202 133 Q C 2.383 178.471 176.000 0.147 0.000 0.978 133 Q CA 1.994 57.847 55.803 0.083 0.000 0.844 133 Q CB -0.516 28.190 28.738 -0.053 0.000 0.898 133 Q HN 0.720 nan 8.270 nan 0.000 0.426 134 H N -0.692 118.438 119.070 0.100 0.000 2.353 134 H HA -0.086 4.473 4.556 0.005 0.000 0.300 134 H C 1.563 176.942 175.328 0.085 0.000 1.090 134 H CA 1.577 57.678 56.048 0.087 0.000 1.327 134 H CB 0.051 29.865 29.762 0.087 0.000 1.383 134 H HN 0.387 nan 8.280 nan 0.000 0.508 135 A N 0.348 123.227 122.820 0.100 0.000 1.933 135 A HA -0.150 4.175 4.320 0.007 0.000 0.218 135 A C 2.069 179.528 177.584 -0.208 0.000 1.175 135 A CA 1.228 53.236 52.037 -0.049 0.000 0.628 135 A CB -1.036 17.989 19.000 0.041 0.000 0.814 135 A HN 0.401 nan 8.150 nan 0.000 0.444 136 F N -1.368 118.565 119.950 -0.029 0.000 2.780 136 F HA 0.129 4.661 4.527 0.008 0.000 0.299 136 F C 1.598 177.394 175.800 -0.005 0.000 1.146 136 F CA 0.271 58.264 58.000 -0.011 0.000 1.428 136 F CB 0.166 39.172 39.000 0.011 0.000 1.115 136 F HN 0.104 nan 8.300 nan 0.000 0.583 137 L N -0.748 120.511 121.223 0.061 0.000 2.341 137 L HA 0.037 4.381 4.340 0.007 0.000 0.214 137 L C 0.372 177.210 176.870 -0.053 0.000 1.115 137 L CA 0.747 55.607 54.840 0.034 0.000 0.820 137 L CB -0.638 41.414 42.059 -0.010 0.000 0.944 137 L HN 0.041 nan 8.230 nan 0.000 0.452 138 D N 0.000 120.310 120.400 -0.150 0.000 6.856 138 D HA 0.000 4.644 4.640 0.007 0.000 0.175 138 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 138 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683