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 2i2l_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTAYRVWDGE QXHYWDDEGL SLIIKSNGDW TLKRLYTDVL VPVVDSTNRN DATA SEQUENCE AALXWGAKVR GKFIYDRSIV KITSDDKESS DVCEVKFSDG VFQVDVSKXX DATA SEQUENCE XDYDVTAVGW VEYATIEVIG DVYQNPELLE GVKLE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.413 175.510 -0.161 0.000 1.280 2 N CA 0.000 52.984 53.050 -0.110 0.000 0.885 2 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 3 T N -1.281 113.131 114.554 -0.235 0.000 3.177 3 T HA 0.400 4.750 4.350 0.000 0.000 0.267 3 T C 0.423 174.943 174.700 -0.300 0.000 0.858 3 T CA 0.425 62.398 62.100 -0.213 0.000 0.846 3 T CB 0.330 69.061 68.868 -0.228 0.000 1.256 3 T HN 0.685 nan 8.240 nan 0.000 0.601 4 A N 2.240 124.594 122.820 -0.777 0.000 2.567 4 A HA 0.512 4.832 4.320 0.000 0.000 0.240 4 A C -0.261 177.360 177.584 0.062 0.000 1.053 4 A CA 0.493 51.931 52.037 -0.998 0.000 0.755 4 A CB -0.682 17.324 19.000 -1.656 0.000 0.978 4 A HN 0.681 nan 8.150 nan 0.000 0.507 5 Y N -0.278 120.230 120.300 0.346 0.000 2.689 5 Y HA 0.768 5.318 4.550 0.000 0.000 0.333 5 Y C -0.760 175.270 175.900 0.216 0.000 1.208 5 Y CA -1.509 56.797 58.100 0.343 0.000 1.055 5 Y CB 1.063 39.463 38.460 -0.101 0.000 1.304 5 Y HN 0.863 nan 8.280 nan 0.000 0.455 6 R N 0.816 121.246 120.500 -0.118 0.000 2.626 6 R HA 0.806 5.146 4.340 0.000 0.000 0.274 6 R C -2.015 174.125 176.300 -0.266 0.000 1.031 6 R CA -0.990 54.831 56.100 -0.465 0.000 0.898 6 R CB 2.230 31.894 30.300 -1.060 0.000 1.222 6 R HN 1.024 nan 8.270 nan 0.000 0.455 7 V N -1.434 118.357 119.914 -0.204 0.000 2.656 7 V HA 0.606 4.726 4.120 0.000 0.000 0.307 7 V C -0.817 175.279 176.094 0.005 0.000 1.051 7 V CA -0.788 61.414 62.300 -0.163 0.000 0.893 7 V CB 1.918 33.619 31.823 -0.204 0.000 0.999 7 V HN 0.896 nan 8.190 nan 0.000 0.426 8 W N 6.332 127.469 121.300 -0.272 0.000 2.316 8 W HA 0.396 5.056 4.660 0.000 0.000 0.308 8 W C -0.017 176.452 176.519 -0.084 0.000 1.106 8 W CA -0.337 56.853 57.345 -0.258 0.000 1.262 8 W CB 1.965 31.071 29.460 -0.591 0.000 1.233 8 W HN 0.980 nan 8.180 nan 0.000 0.447 9 D N 3.179 123.378 120.400 -0.334 0.000 2.342 9 D HA 0.182 4.822 4.640 0.000 0.000 0.221 9 D C 1.423 177.437 176.300 -0.476 0.000 1.101 9 D CA 0.556 54.405 54.000 -0.251 0.000 0.837 9 D CB 0.343 41.098 40.800 -0.076 0.000 0.938 9 D HN 0.708 nan 8.370 nan 0.000 0.508 10 G N 0.615 108.789 108.800 -1.043 0.000 2.424 10 G HA2 -0.289 3.671 3.960 0.000 0.000 0.207 10 G HA3 -0.289 3.671 3.960 0.000 0.000 0.207 10 G C 1.052 175.451 174.900 -0.836 0.000 1.061 10 G CA 0.202 44.861 45.100 -0.734 0.000 0.657 10 G HN 0.407 nan 8.290 nan 0.000 0.508 11 E N 0.177 119.850 120.200 -0.878 0.000 2.332 11 E HA 0.205 4.555 4.350 0.000 0.000 0.202 11 E C 1.260 177.415 176.600 -0.742 0.000 0.877 11 E CA 0.838 56.888 56.400 -0.584 0.000 0.979 11 E CB 0.341 29.876 29.700 -0.274 0.000 0.969 11 E HN 0.743 nan 8.360 nan 0.000 0.495 15 Y N 2.257 122.445 120.300 -0.187 0.000 2.361 15 Y HA 0.041 4.591 4.550 0.000 0.000 0.332 15 Y C 1.738 177.348 175.900 -0.484 0.000 1.101 15 Y CA -0.666 57.202 58.100 -0.386 0.000 1.137 15 Y CB 0.890 39.092 38.460 -0.429 0.000 1.207 15 Y HN 0.718 nan 8.280 nan 0.000 0.463 16 W N 1.596 122.603 121.300 -0.490 0.000 2.308 16 W HA -0.269 4.391 4.660 0.000 0.000 0.301 16 W C 0.555 176.982 176.519 -0.153 0.000 1.220 16 W CA 1.967 58.971 57.345 -0.567 0.000 1.240 16 W CB -1.007 28.019 29.460 -0.723 0.000 1.142 16 W HN 0.741 nan 8.180 nan 0.000 0.521 17 D N 0.047 119.699 120.400 -1.246 0.000 2.317 17 D HA -0.128 4.512 4.640 0.000 0.000 0.211 17 D C 0.242 176.287 176.300 -0.425 0.000 0.966 17 D CA 0.605 53.993 54.000 -1.020 0.000 0.876 17 D CB -0.603 39.288 40.800 -1.514 0.000 0.927 17 D HN -0.139 nan 8.370 nan 0.000 0.519 18 D N 1.681 121.904 120.400 -0.296 0.000 2.525 18 D HA 0.147 4.787 4.640 0.000 0.000 0.235 18 D C 0.730 176.977 176.300 -0.088 0.000 1.137 18 D CA 0.696 54.610 54.000 -0.145 0.000 0.868 18 D CB 0.200 40.965 40.800 -0.059 0.000 1.180 18 D HN 0.506 nan 8.370 nan 0.000 0.465 19 E N 0.889 121.043 120.200 -0.077 0.000 2.652 19 E HA 0.306 4.656 4.350 0.000 0.000 0.255 19 E C 1.444 178.023 176.600 -0.034 0.000 0.952 19 E CA 0.209 56.577 56.400 -0.053 0.000 0.947 19 E CB -0.427 29.236 29.700 -0.061 0.000 0.912 19 E HN 0.738 nan 8.360 nan 0.000 0.489 20 G N 1.254 110.048 108.800 -0.010 0.000 2.189 20 G HA2 -0.190 3.770 3.960 0.000 0.000 0.267 20 G HA3 -0.190 3.770 3.960 0.000 0.000 0.267 20 G C 0.302 175.221 174.900 0.032 0.000 0.975 20 G CA 0.436 45.540 45.100 0.006 0.000 0.644 20 G HN 0.881 nan 8.290 nan 0.000 0.537 21 L N 1.864 123.115 121.223 0.046 0.000 2.319 21 L HA 0.604 4.944 4.340 0.000 0.000 0.280 21 L C 0.845 177.803 176.870 0.146 0.000 1.099 21 L CA 0.577 55.466 54.840 0.081 0.000 0.828 21 L CB 1.723 43.834 42.059 0.086 0.000 1.150 21 L HN 0.523 nan 8.230 nan 0.000 0.442 22 S N 4.089 119.869 115.700 0.133 0.000 2.647 22 S HA 0.626 5.096 4.470 0.000 0.000 0.300 22 S C -0.894 173.773 174.600 0.111 0.000 1.129 22 S CA -0.869 57.418 58.200 0.145 0.000 1.029 22 S CB 1.305 64.565 63.200 0.101 0.000 1.007 22 S HN 0.396 nan 8.310 nan 0.000 0.484 23 L N 4.456 125.725 121.223 0.076 0.000 2.305 23 L HA 0.592 4.932 4.340 0.000 0.000 0.281 23 L C -1.055 175.801 176.870 -0.023 0.000 1.085 23 L CA -0.477 54.298 54.840 -0.109 0.000 0.813 23 L CB 0.529 42.211 42.059 -0.629 0.000 1.157 23 L HN 0.691 nan 8.230 nan 0.000 0.436 24 I N 7.027 127.621 120.570 0.039 0.000 2.382 24 I HA 0.325 4.495 4.170 0.000 0.000 0.285 24 I C -0.134 176.054 176.117 0.118 0.000 1.007 24 I CA -0.468 60.876 61.300 0.073 0.000 1.142 24 I CB 1.115 39.157 38.000 0.071 0.000 1.289 24 I HN 0.506 nan 8.210 nan 0.000 0.453 25 I N 5.849 126.484 120.570 0.110 0.000 2.304 25 I HA 0.225 4.395 4.170 0.000 0.000 0.291 25 I C 0.477 176.655 176.117 0.100 0.000 1.018 25 I CA -0.494 60.893 61.300 0.144 0.000 1.260 25 I CB 1.000 39.090 38.000 0.150 0.000 1.390 25 I HN 0.433 nan 8.210 nan 0.000 0.475 26 K N 2.929 123.384 120.400 0.091 0.000 2.109 26 K HA 0.256 4.576 4.320 0.000 0.000 0.243 26 K C 1.052 177.683 176.600 0.051 0.000 1.006 26 K CA -0.195 56.125 56.287 0.055 0.000 0.917 26 K CB 1.313 33.831 32.500 0.030 0.000 1.081 26 K HN 0.413 nan 8.250 nan 0.000 0.468 27 S N 0.726 116.447 115.700 0.035 0.000 2.419 27 S HA -0.173 4.297 4.470 0.000 0.000 0.233 27 S C 1.058 175.675 174.600 0.029 0.000 1.016 27 S CA 1.968 60.186 58.200 0.030 0.000 0.974 27 S CB -0.588 62.625 63.200 0.021 0.000 0.786 27 S HN 0.722 nan 8.310 nan 0.000 0.492 28 N N -0.742 117.971 118.700 0.022 0.000 2.461 28 N HA 0.231 4.971 4.740 0.000 0.000 0.188 28 N C 1.165 176.692 175.510 0.028 0.000 1.134 28 N CA 0.618 53.678 53.050 0.016 0.000 0.878 28 N CB -0.035 38.452 38.487 0.001 0.000 0.972 28 N HN 0.414 nan 8.380 nan 0.000 0.456 29 G N 0.040 108.870 108.800 0.050 0.000 2.195 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 29 G C -0.515 174.445 174.900 0.101 0.000 0.984 29 G CA 0.193 45.343 45.100 0.084 0.000 0.633 29 G HN 0.446 nan 8.290 nan 0.000 0.525 30 D N 0.422 120.847 120.400 0.042 0.000 2.360 30 D HA 0.560 5.200 4.640 0.000 0.000 0.242 30 D C 1.025 177.373 176.300 0.081 0.000 1.184 30 D CA 0.478 54.461 54.000 -0.029 0.000 0.930 30 D CB 0.427 41.163 40.800 -0.107 0.000 1.161 30 D HN 0.602 nan 8.370 nan 0.000 0.447 31 W N -1.201 120.084 121.300 -0.025 0.000 2.975 31 W HA 0.641 5.301 4.660 0.000 0.000 0.342 31 W C -1.463 175.018 176.519 -0.063 0.000 1.168 31 W CA -0.981 56.335 57.345 -0.049 0.000 1.141 31 W CB 0.931 30.342 29.460 -0.082 0.000 1.445 31 W HN 0.090 nan 8.180 nan 0.000 0.560 32 T N 2.598 117.410 114.554 0.430 0.000 3.237 32 T HA 0.248 4.598 4.350 0.000 0.000 0.319 32 T C -1.279 173.593 174.700 0.285 0.000 1.037 32 T CA -0.583 61.676 62.100 0.267 0.000 1.048 32 T CB 1.875 70.779 68.868 0.061 0.000 1.081 32 T HN 0.432 nan 8.240 nan 0.000 0.455 33 L N 4.632 126.039 121.223 0.306 0.000 2.283 33 L HA 0.505 4.845 4.340 0.000 0.000 0.287 33 L C -0.184 176.716 176.870 0.050 0.000 1.073 33 L CA 0.150 55.068 54.840 0.129 0.000 0.822 33 L CB -0.069 42.031 42.059 0.068 0.000 1.186 33 L HN 0.333 nan 8.230 nan 0.000 0.436 34 K N 5.003 125.431 120.400 0.047 0.000 2.168 34 K HA 0.577 4.897 4.320 0.000 0.000 0.239 34 K C -0.777 175.839 176.600 0.027 0.000 0.999 34 K CA -0.717 55.590 56.287 0.033 0.000 0.900 34 K CB 1.739 34.266 32.500 0.045 0.000 1.111 34 K HN 0.611 nan 8.250 nan 0.000 0.452 35 R N 1.455 121.974 120.500 0.032 0.000 2.522 35 R HA 0.227 4.567 4.340 0.000 0.000 0.283 35 R C -1.399 174.939 176.300 0.062 0.000 1.074 35 R CA -0.625 55.494 56.100 0.033 0.000 0.925 35 R CB 0.961 31.269 30.300 0.013 0.000 1.205 35 R HN 0.411 nan 8.270 nan 0.000 0.436 36 L N 5.931 127.183 121.223 0.049 0.000 2.278 36 L HA 0.175 4.516 4.340 0.000 0.000 0.287 36 L C -0.373 176.535 176.870 0.062 0.000 1.072 36 L CA 0.316 55.196 54.840 0.067 0.000 0.819 36 L CB 0.687 42.775 42.059 0.048 0.000 1.176 36 L HN 0.838 nan 8.230 nan 0.000 0.435 37 Y N 3.527 123.831 120.300 0.006 0.000 2.342 37 Y HA -0.137 4.413 4.550 0.000 0.000 0.259 37 Y C 2.285 178.188 175.900 0.005 0.000 1.049 37 Y CA 2.309 60.411 58.100 0.004 0.000 1.059 37 Y CB 0.034 38.494 38.460 0.001 0.000 1.026 37 Y HN 0.729 nan 8.280 nan 0.000 0.473 38 T N -2.719 112.006 114.554 0.285 0.000 3.000 38 T HA 0.056 4.406 4.350 0.000 0.000 0.233 38 T C 0.606 175.362 174.700 0.095 0.000 1.036 38 T CA 1.352 63.545 62.100 0.155 0.000 1.333 38 T CB -0.414 68.533 68.868 0.130 0.000 1.048 38 T HN 0.129 nan 8.240 nan 0.000 0.425 39 D N 0.152 120.602 120.400 0.083 0.000 2.712 39 D HA 0.352 4.992 4.640 0.000 0.000 0.300 39 D C -1.205 175.129 176.300 0.056 0.000 1.521 39 D CA -0.242 53.793 54.000 0.059 0.000 0.790 39 D CB 1.112 41.937 40.800 0.041 0.000 1.155 39 D HN 0.378 nan 8.370 nan 0.000 0.456 40 V N 1.132 121.091 119.914 0.076 0.000 2.384 40 V HA 0.451 4.571 4.120 0.000 0.000 0.287 40 V C -0.800 175.338 176.094 0.073 0.000 1.020 40 V CA -0.791 61.544 62.300 0.058 0.000 0.850 40 V CB 1.220 33.063 31.823 0.034 0.000 0.987 40 V HN -0.050 nan 8.190 nan 0.000 0.436 41 L N 7.547 128.801 121.223 0.052 0.000 2.433 41 L HA 0.365 4.705 4.340 0.000 0.000 0.275 41 L C -0.061 176.837 176.870 0.046 0.000 1.128 41 L CA 0.833 55.704 54.840 0.052 0.000 0.875 41 L CB 1.076 43.158 42.059 0.039 0.000 1.171 41 L HN 0.566 nan 8.230 nan 0.000 0.463 42 V N 7.402 127.353 119.914 0.063 0.000 2.409 42 V HA 0.432 4.552 4.120 0.000 0.000 0.291 42 V C -2.006 174.109 176.094 0.034 0.000 1.020 42 V CA -1.618 60.712 62.300 0.050 0.000 0.848 42 V CB 1.745 33.618 31.823 0.084 0.000 0.990 42 V HN 0.647 nan 8.190 nan 0.000 0.430 43 P HA 0.117 nan 4.420 nan 0.000 0.268 43 P C 0.265 177.555 177.300 -0.017 0.000 1.205 43 P CA 0.294 63.392 63.100 -0.003 0.000 0.771 43 P CB 1.799 33.490 31.700 -0.015 0.000 0.858 44 V N 2.243 122.134 119.914 -0.039 0.000 2.911 44 V HA 0.099 4.219 4.120 0.000 0.000 0.237 44 V C 0.889 176.941 176.094 -0.071 0.000 1.156 44 V CA 0.827 63.075 62.300 -0.086 0.000 1.180 44 V CB 0.368 32.060 31.823 -0.217 0.000 0.932 44 V HN 0.524 nan 8.190 nan 0.000 0.483 45 V N -2.383 117.515 119.914 -0.026 0.000 3.264 45 V HA 0.608 4.728 4.120 0.000 0.000 0.294 45 V C -1.938 174.133 176.094 -0.038 0.000 1.429 45 V CA -0.993 61.301 62.300 -0.010 0.000 1.053 45 V CB 2.192 34.052 31.823 0.062 0.000 1.128 45 V HN 0.181 nan 8.190 nan 0.000 0.452 46 D N 0.300 120.542 120.400 -0.264 0.000 2.553 46 D HA 0.450 5.091 4.640 0.000 0.000 0.249 46 D C 0.698 176.285 176.300 -1.187 0.000 1.062 46 D CA 0.196 53.839 54.000 -0.594 0.000 1.085 46 D CB 2.350 42.929 40.800 -0.369 0.000 1.350 46 D HN 0.784 nan 8.370 nan 0.000 0.575 47 S N -1.659 113.192 115.700 -1.415 0.000 2.528 47 S HA -0.108 4.362 4.470 0.000 0.000 0.219 47 S C 1.753 176.024 174.600 -0.548 0.000 0.985 47 S CA 0.937 58.334 58.200 -1.339 0.000 0.914 47 S CB -0.391 62.037 63.200 -1.286 0.000 0.776 47 S HN 0.588 nan 8.310 nan 0.000 0.526 48 T N 0.630 114.926 114.554 -0.430 0.000 2.777 48 T HA -0.081 4.269 4.350 0.000 0.000 0.266 48 T C 1.034 175.631 174.700 -0.171 0.000 1.040 48 T CA 0.989 62.947 62.100 -0.237 0.000 1.141 48 T CB -1.017 67.737 68.868 -0.189 0.000 0.868 48 T HN 0.407 nan 8.240 nan 0.000 0.444 49 N N 2.497 121.088 118.700 -0.183 0.000 2.400 49 N HA 0.106 4.847 4.740 0.000 0.000 0.278 49 N C 1.279 176.753 175.510 -0.061 0.000 1.247 49 N CA 0.460 53.447 53.050 -0.105 0.000 0.970 49 N CB 0.569 38.995 38.487 -0.101 0.000 1.312 49 N HN 0.570 nan 8.380 nan 0.000 0.488 50 R N 3.306 123.790 120.500 -0.027 0.000 2.377 50 R HA -0.086 4.255 4.340 0.000 0.000 0.207 50 R C 1.335 177.683 176.300 0.079 0.000 1.075 50 R CA 1.293 57.407 56.100 0.022 0.000 1.035 50 R CB -1.008 29.305 30.300 0.021 0.000 0.857 50 R HN 0.617 nan 8.270 nan 0.000 0.475 51 N N 0.177 118.921 118.700 0.072 0.000 2.220 51 N HA 0.160 4.900 4.740 0.000 0.000 0.182 51 N C 1.022 176.645 175.510 0.188 0.000 1.023 51 N CA 0.988 54.118 53.050 0.135 0.000 0.856 51 N CB -0.131 38.402 38.487 0.077 0.000 0.997 51 N HN 0.644 nan 8.380 nan 0.000 0.429 52 A N 0.047 122.928 122.820 0.102 0.000 2.466 52 A HA 0.619 4.939 4.320 0.000 0.000 0.238 52 A C -0.114 177.604 177.584 0.222 0.000 1.074 52 A CA 0.186 52.303 52.037 0.133 0.000 0.774 52 A CB 0.065 19.151 19.000 0.142 0.000 1.015 52 A HN 0.291 nan 8.150 nan 0.000 0.498 53 A N 1.248 124.165 122.820 0.161 0.000 2.488 53 A HA 0.626 4.946 4.320 0.000 0.000 0.298 53 A C -0.557 176.964 177.584 -0.105 0.000 1.044 53 A CA -0.447 51.649 52.037 0.098 0.000 0.693 53 A CB 0.849 19.798 19.000 -0.085 0.000 1.272 53 A HN 1.033 nan 8.150 nan 0.000 0.402 57 G N 0.225 109.146 108.800 0.201 0.000 2.473 57 G HA2 0.884 4.844 3.960 0.000 0.000 0.321 57 G HA3 0.884 4.844 3.960 0.000 0.000 0.321 57 G C -1.623 173.059 174.900 -0.364 0.000 1.200 57 G CA -0.521 44.288 45.100 -0.485 0.000 0.963 57 G HN 0.840 nan 8.290 nan 0.000 0.483 58 A N 0.933 123.463 122.820 -0.484 0.000 2.414 58 A HA 0.757 5.077 4.320 0.000 0.000 0.306 58 A C -0.368 177.064 177.584 -0.253 0.000 1.054 58 A CA -0.779 50.981 52.037 -0.462 0.000 0.724 58 A CB 1.726 20.003 19.000 -1.206 0.000 1.267 58 A HN 0.613 nan 8.150 nan 0.000 0.418 59 K N 1.452 121.584 120.400 -0.448 0.000 2.248 59 K HA 0.537 4.857 4.320 0.000 0.000 0.281 59 K C -0.864 175.472 176.600 -0.441 0.000 1.054 59 K CA -0.238 55.575 56.287 -0.791 0.000 0.903 59 K CB 0.764 32.612 32.500 -1.086 0.000 1.077 59 K HN 0.946 nan 8.250 nan 0.000 0.474 60 V N 1.751 121.456 119.914 -0.347 0.000 2.733 60 V HA 0.482 4.602 4.120 0.000 0.000 0.306 60 V C -0.484 175.509 176.094 -0.167 0.000 1.084 60 V CA -0.892 61.272 62.300 -0.226 0.000 0.905 60 V CB 1.594 33.294 31.823 -0.204 0.000 1.010 60 V HN 0.990 nan 8.190 nan 0.000 0.424 61 R N 3.599 124.027 120.500 -0.119 0.000 3.525 61 R HA -0.195 4.146 4.340 0.000 0.000 0.276 61 R C 1.344 177.582 176.300 -0.104 0.000 1.116 61 R CA 0.990 57.040 56.100 -0.084 0.000 0.745 61 R CB -1.951 28.317 30.300 -0.054 0.000 1.185 61 R HN 2.382 nan 8.270 nan 0.000 0.454 62 G N -0.737 107.973 108.800 -0.149 0.000 2.458 62 G HA2 -0.403 3.557 3.960 0.000 0.000 0.237 62 G HA3 -0.403 3.557 3.960 0.000 0.000 0.237 62 G C 0.191 174.972 174.900 -0.197 0.000 1.113 62 G CA 0.881 45.886 45.100 -0.159 0.000 0.655 62 G HN 0.287 nan 8.290 nan 0.000 0.513 63 K N 0.470 120.775 120.400 -0.158 0.000 2.126 63 K HA 0.606 4.926 4.320 0.000 0.000 0.257 63 K C -0.545 175.934 176.600 -0.200 0.000 1.007 63 K CA -0.655 55.560 56.287 -0.119 0.000 0.928 63 K CB 0.982 33.455 32.500 -0.046 0.000 1.013 63 K HN 0.209 nan 8.250 nan 0.000 0.473 64 F N 1.026 120.904 119.950 -0.120 0.000 2.408 64 F HA 0.398 4.925 4.527 0.000 0.000 0.344 64 F C 0.416 176.048 175.800 -0.280 0.000 1.112 64 F CA -0.777 57.076 58.000 -0.246 0.000 1.096 64 F CB 1.022 39.893 39.000 -0.216 0.000 1.129 64 F HN 0.257 nan 8.300 nan 0.000 0.486 65 I N 4.793 125.275 120.570 -0.146 0.000 2.498 65 I HA 0.301 4.471 4.170 0.000 0.000 0.290 65 I C -1.089 174.907 176.117 -0.201 0.000 1.032 65 I CA -0.380 60.855 61.300 -0.108 0.000 1.073 65 I CB 1.196 39.153 38.000 -0.072 0.000 1.251 65 I HN 0.578 nan 8.210 nan 0.000 0.426 66 Y N 3.736 124.155 120.300 0.199 0.000 3.122 66 Y HA 0.298 4.848 4.550 0.000 0.000 0.399 66 Y C 0.109 176.209 175.900 0.334 0.000 1.220 66 Y CA -0.249 58.024 58.100 0.288 0.000 1.277 66 Y CB 0.221 38.830 38.460 0.248 0.000 1.350 66 Y HN 0.397 nan 8.280 nan 0.000 0.865 67 D N 0.661 121.328 120.400 0.445 0.000 3.133 67 D HA 0.183 4.823 4.640 0.000 0.000 0.288 67 D C -0.206 176.214 176.300 0.201 0.000 1.346 67 D CA -0.369 53.805 54.000 0.290 0.000 0.934 67 D CB 0.066 41.010 40.800 0.239 0.000 1.042 67 D HN 0.237 nan 8.370 nan 0.000 0.506 68 R N -1.269 119.350 120.500 0.199 0.000 2.730 68 R HA 0.662 5.002 4.340 0.000 0.000 0.228 68 R C -0.400 175.947 176.300 0.079 0.000 1.312 68 R CA -0.725 55.449 56.100 0.124 0.000 1.093 68 R CB 0.140 30.531 30.300 0.150 0.000 1.583 68 R HN -0.125 nan 8.270 nan 0.000 0.535 69 S N 0.287 116.015 115.700 0.047 0.000 2.508 69 S HA 0.520 4.990 4.470 0.000 0.000 0.284 69 S C -0.017 174.608 174.600 0.041 0.000 1.192 69 S CA -0.745 57.473 58.200 0.029 0.000 1.070 69 S CB 0.648 63.849 63.200 0.002 0.000 1.004 69 S HN 0.479 nan 8.310 nan 0.000 0.493 70 I N -0.305 120.289 120.570 0.040 0.000 3.074 70 I HA 0.755 4.925 4.170 0.000 0.000 0.310 70 I C -0.744 175.392 176.117 0.031 0.000 1.153 70 I CA -1.200 60.123 61.300 0.040 0.000 0.993 70 I CB 1.741 39.770 38.000 0.049 0.000 1.237 70 I HN 0.324 nan 8.210 nan 0.000 0.443 71 V N 3.034 122.965 119.914 0.028 0.000 2.293 71 V HA 0.719 4.839 4.120 0.000 0.000 0.275 71 V C 0.264 176.374 176.094 0.026 0.000 1.021 71 V CA -0.102 62.213 62.300 0.024 0.000 0.815 71 V CB 0.494 32.329 31.823 0.019 0.000 1.025 71 V HN 1.088 nan 8.190 nan 0.000 0.448 72 K N 5.341 125.759 120.400 0.030 0.000 2.349 72 K HA 0.732 5.052 4.320 0.000 0.000 0.289 72 K C -0.429 176.188 176.600 0.029 0.000 1.064 72 K CA 0.561 56.868 56.287 0.033 0.000 0.947 72 K CB 0.645 33.168 32.500 0.039 0.000 1.007 72 K HN 1.792 nan 8.250 nan 0.000 0.478 73 I N 1.376 121.963 120.570 0.027 0.000 2.418 73 I HA 0.814 4.984 4.170 0.000 0.000 0.287 73 I C 0.850 176.982 176.117 0.026 0.000 1.008 73 I CA -0.544 60.771 61.300 0.024 0.000 1.104 73 I CB 0.444 38.456 38.000 0.020 0.000 1.264 73 I HN 1.108 nan 8.210 nan 0.000 0.438 74 T N 3.116 117.686 114.554 0.026 0.000 2.905 74 T HA 0.486 4.836 4.350 0.000 0.000 0.299 74 T C 1.483 176.197 174.700 0.022 0.000 1.024 74 T CA 0.470 62.586 62.100 0.027 0.000 1.151 74 T CB -0.204 68.679 68.868 0.025 0.000 0.987 74 T HN 2.100 nan 8.240 nan 0.000 0.535 75 S N 1.508 117.222 115.700 0.023 0.000 2.469 75 S HA 0.295 4.765 4.470 0.000 0.000 0.238 75 S C 1.368 175.977 174.600 0.016 0.000 0.998 75 S CA 1.614 59.825 58.200 0.019 0.000 0.957 75 S CB -0.805 62.407 63.200 0.020 0.000 0.764 75 S HN 1.104 nan 8.310 nan 0.000 0.514 76 D N 0.451 120.861 120.400 0.017 0.000 2.231 76 D HA 0.474 5.114 4.640 0.000 0.000 0.287 76 D C 0.494 176.801 176.300 0.012 0.000 1.160 76 D CA 0.330 54.338 54.000 0.013 0.000 1.089 76 D CB -1.045 39.764 40.800 0.014 0.000 1.158 76 D HN 0.598 nan 8.370 nan 0.000 0.494 77 D N -2.110 118.297 120.400 0.011 0.000 2.344 77 D HA 0.498 5.138 4.640 0.000 0.000 0.244 77 D C 1.077 177.385 176.300 0.012 0.000 1.134 77 D CA 0.459 54.465 54.000 0.010 0.000 0.930 77 D CB 0.147 40.953 40.800 0.009 0.000 1.175 77 D HN 0.814 nan 8.370 nan 0.000 0.437 78 K N -0.608 119.798 120.400 0.011 0.000 2.668 78 K HA 0.444 4.764 4.320 0.000 0.000 0.204 78 K C 1.303 177.911 176.600 0.012 0.000 1.016 78 K CA 1.189 57.484 56.287 0.012 0.000 1.131 78 K CB -1.365 31.142 32.500 0.010 0.000 0.891 78 K HN 0.895 nan 8.250 nan 0.000 0.499 79 E N 0.240 120.448 120.200 0.012 0.000 2.301 79 E HA 0.498 4.848 4.350 0.000 0.000 0.195 79 E C 0.430 177.039 176.600 0.016 0.000 1.171 79 E CA 0.415 56.822 56.400 0.012 0.000 1.142 79 E CB -1.021 28.685 29.700 0.011 0.000 1.218 79 E HN 1.126 nan 8.360 nan 0.000 0.448 80 S N -1.066 114.645 115.700 0.018 0.000 2.388 80 S HA 0.664 5.134 4.470 0.000 0.000 0.279 80 S C 0.013 174.627 174.600 0.023 0.000 0.987 80 S CA 0.140 58.354 58.200 0.022 0.000 0.993 80 S CB -0.004 63.212 63.200 0.026 0.000 1.207 80 S HN 1.206 nan 8.310 nan 0.000 0.425 81 S N 1.053 116.767 115.700 0.022 0.000 2.596 81 S HA 0.982 5.452 4.470 0.000 0.000 0.270 81 S C -1.234 173.379 174.600 0.022 0.000 1.155 81 S CA -0.549 57.664 58.200 0.022 0.000 0.827 81 S CB 1.841 65.051 63.200 0.017 0.000 1.130 81 S HN 0.962 nan 8.310 nan 0.000 0.467 82 D N 0.090 120.503 120.400 0.022 0.000 2.785 82 D HA 0.309 4.950 4.640 0.000 0.000 0.239 82 D C -1.792 174.520 176.300 0.020 0.000 1.142 82 D CA -0.096 53.917 54.000 0.021 0.000 0.734 82 D CB 1.507 42.322 40.800 0.025 0.000 1.820 82 D HN 0.442 nan 8.370 nan 0.000 0.461 83 V N 2.649 122.572 119.914 0.016 0.000 2.364 83 V HA 0.481 4.601 4.120 0.000 0.000 0.272 83 V C 0.213 176.316 176.094 0.015 0.000 1.036 83 V CA -0.332 61.977 62.300 0.014 0.000 0.880 83 V CB 0.803 32.631 31.823 0.008 0.000 0.991 83 V HN 0.638 nan 8.190 nan 0.000 0.460 84 C N 3.994 123.307 119.300 0.020 0.000 2.634 84 C HA 0.519 4.979 4.460 0.000 0.000 0.313 84 C C 0.166 175.171 174.990 0.025 0.000 1.198 84 C CA -0.980 58.051 59.018 0.022 0.000 1.605 84 C CB 1.591 29.349 27.740 0.030 0.000 2.196 84 C HN 0.948 nan 8.230 nan 0.000 0.486 85 E N 1.348 121.560 120.200 0.019 0.000 2.227 85 E HA 0.464 4.814 4.350 0.000 0.000 0.282 85 E C -1.089 175.538 176.600 0.045 0.000 1.015 85 E CA -0.257 56.157 56.400 0.022 0.000 0.823 85 E CB 0.915 30.613 29.700 -0.004 0.000 1.081 85 E HN 0.514 nan 8.360 nan 0.000 0.396 86 V N 5.864 125.824 119.914 0.076 0.000 2.389 86 V HA 0.167 4.287 4.120 0.000 0.000 0.264 86 V C -0.022 176.135 176.094 0.105 0.000 1.049 86 V CA -0.195 62.174 62.300 0.114 0.000 0.932 86 V CB 0.506 32.437 31.823 0.180 0.000 1.011 86 V HN 0.626 nan 8.190 nan 0.000 0.475 87 K N 4.818 125.258 120.400 0.067 0.000 2.164 87 K HA 0.509 4.829 4.320 0.000 0.000 0.258 87 K C -0.935 175.660 176.600 -0.007 0.000 0.951 87 K CA -0.689 55.618 56.287 0.033 0.000 0.844 87 K CB 2.136 34.639 32.500 0.006 0.000 1.099 87 K HN 0.470 nan 8.250 nan 0.000 0.435 88 F N 2.521 122.299 119.950 -0.286 0.000 2.303 88 F HA 0.311 4.838 4.527 0.000 0.000 0.368 88 F C -0.577 175.063 175.800 -0.267 0.000 1.105 88 F CA -0.659 57.020 58.000 -0.535 0.000 1.153 88 F CB 0.670 39.164 39.000 -0.844 0.000 1.362 88 F HN 0.408 nan 8.300 nan 0.000 0.511 89 S N 4.279 119.748 115.700 -0.384 0.000 2.541 89 S HA 0.503 4.973 4.470 0.000 0.000 0.280 89 S C -0.726 173.686 174.600 -0.312 0.000 1.112 89 S CA -0.515 57.465 58.200 -0.367 0.000 0.925 89 S CB 1.005 64.100 63.200 -0.175 0.000 1.067 89 S HN 0.594 nan 8.310 nan 0.000 0.479 90 D N 2.395 122.618 120.400 -0.295 0.000 2.945 90 D HA -0.136 4.504 4.640 0.000 0.000 0.225 90 D C 0.845 177.048 176.300 -0.162 0.000 1.158 90 D CA 2.193 56.084 54.000 -0.182 0.000 0.805 90 D CB -1.575 39.165 40.800 -0.100 0.000 1.098 90 D HN 1.607 nan 8.370 nan 0.000 0.426 91 G N -1.692 106.944 108.800 -0.273 0.000 2.143 91 G HA2 -0.091 3.869 3.960 0.000 0.000 0.249 91 G HA3 -0.091 3.869 3.960 0.000 0.000 0.249 91 G C 0.208 175.187 174.900 0.132 0.000 0.981 91 G CA 0.764 45.827 45.100 -0.062 0.000 0.665 91 G HN 1.370 nan 8.290 nan 0.000 0.528 92 V N -1.069 118.898 119.914 0.088 0.000 2.851 92 V HA 0.759 4.879 4.120 0.000 0.000 0.307 92 V C -0.546 175.680 176.094 0.220 0.000 1.129 92 V CA -1.507 60.887 62.300 0.157 0.000 0.932 92 V CB 1.396 33.193 31.823 -0.044 0.000 1.024 92 V HN 0.402 nan 8.190 nan 0.000 0.426 93 F N 6.381 126.409 119.950 0.131 0.000 2.600 93 F HA 0.346 4.873 4.527 0.000 0.000 0.345 93 F C 1.175 176.972 175.800 -0.004 0.000 1.271 93 F CA 0.011 58.074 58.000 0.104 0.000 1.138 93 F CB 0.483 39.456 39.000 -0.044 0.000 1.449 93 F HN 0.668 nan 8.300 nan 0.000 0.645 94 Q N 1.105 120.959 119.800 0.089 0.000 2.260 94 Q HA 0.715 5.055 4.340 0.000 0.000 0.238 94 Q C -1.071 174.962 176.000 0.054 0.000 0.948 94 Q CA -0.995 54.831 55.803 0.037 0.000 0.895 94 Q CB 2.666 31.407 28.738 0.004 0.000 1.218 94 Q HN 0.337 nan 8.270 nan 0.000 0.470 95 V N 0.603 120.541 119.914 0.040 0.000 2.932 95 V HA 0.165 4.285 4.120 0.000 0.000 0.307 95 V C -1.459 174.658 176.094 0.038 0.000 1.147 95 V CA -0.856 61.471 62.300 0.045 0.000 0.951 95 V CB 2.090 33.946 31.823 0.055 0.000 1.031 95 V HN 1.014 nan 8.190 nan 0.000 0.426 96 D N 3.994 124.417 120.400 0.037 0.000 2.450 96 D HA 0.119 4.759 4.640 0.000 0.000 0.247 96 D C 0.667 176.997 176.300 0.050 0.000 1.162 96 D CA 0.672 54.696 54.000 0.041 0.000 0.879 96 D CB 1.826 42.646 40.800 0.034 0.000 1.163 96 D HN 0.659 nan 8.370 nan 0.000 0.472 97 V N 0.341 120.294 119.914 0.065 0.000 3.432 97 V HA 0.198 4.318 4.120 0.000 0.000 0.298 97 V C 2.373 178.518 176.094 0.086 0.000 1.464 97 V CA 0.512 62.860 62.300 0.080 0.000 1.046 97 V CB -0.563 31.323 31.823 0.106 0.000 0.887 97 V HN 0.575 nan 8.190 nan 0.000 0.441 98 S N 1.347 117.092 115.700 0.075 0.000 2.444 98 S HA -0.016 4.454 4.470 0.000 0.000 0.244 98 S C 1.224 175.856 174.600 0.053 0.000 1.025 98 S CA 2.608 60.847 58.200 0.066 0.000 0.995 98 S CB -0.453 62.777 63.200 0.050 0.000 0.781 98 S HN 1.145 nan 8.310 nan 0.000 0.496 104 Y N 0.556 120.875 120.300 0.031 0.000 2.457 104 Y HA 0.429 4.979 4.550 0.000 0.000 0.343 104 Y C 0.533 176.457 175.900 0.039 0.000 0.994 104 Y CA -1.196 56.928 58.100 0.041 0.000 1.031 104 Y CB 2.251 40.743 38.460 0.054 0.000 1.246 104 Y HN -0.268 nan 8.280 nan 0.000 0.449 105 D N 1.025 121.567 120.400 0.236 0.000 2.202 105 D HA 0.048 4.688 4.640 0.000 0.000 0.214 105 D C -0.045 176.316 176.300 0.102 0.000 0.967 105 D CA 1.459 55.537 54.000 0.131 0.000 0.871 105 D CB 0.640 41.499 40.800 0.097 0.000 1.020 105 D HN 0.272 nan 8.370 nan 0.000 0.474 106 V N -3.015 116.949 119.914 0.084 0.000 3.007 106 V HA 0.807 4.927 4.120 0.000 0.000 0.311 106 V C -0.357 175.721 176.094 -0.026 0.000 1.120 106 V CA -0.545 61.776 62.300 0.035 0.000 0.980 106 V CB 2.151 33.990 31.823 0.027 0.000 1.033 106 V HN 0.017 nan 8.190 nan 0.000 0.429 107 T N 1.004 115.535 114.554 -0.039 0.000 2.739 107 T HA 0.745 5.095 4.350 0.000 0.000 0.303 107 T C -0.533 174.149 174.700 -0.030 0.000 1.389 107 T CA 0.080 62.132 62.100 -0.080 0.000 1.001 107 T CB 1.635 70.394 68.868 -0.182 0.000 1.436 107 T HN 2.069 nan 8.240 nan 0.000 0.500 108 A N 1.610 124.405 122.820 -0.042 0.000 2.450 108 A HA 0.440 4.760 4.320 0.000 0.000 0.255 108 A C 1.782 179.311 177.584 -0.091 0.000 1.096 108 A CA 0.178 52.089 52.037 -0.211 0.000 0.778 108 A CB 0.168 18.672 19.000 -0.825 0.000 1.031 108 A HN 1.181 nan 8.150 nan 0.000 0.494 109 V N 3.523 123.406 119.914 -0.052 0.000 2.469 109 V HA -0.151 3.969 4.120 0.000 0.000 0.251 109 V C 1.933 178.013 176.094 -0.024 0.000 1.064 109 V CA 2.881 65.178 62.300 -0.006 0.000 1.066 109 V CB -0.683 31.156 31.823 0.027 0.000 0.667 109 V HN 1.044 nan 8.190 nan 0.000 0.461 110 G N -2.359 106.373 108.800 -0.114 0.000 2.920 110 G HA2 -0.097 3.863 3.960 0.000 0.000 0.208 110 G HA3 -0.097 3.863 3.960 0.000 0.000 0.208 110 G C 0.720 175.736 174.900 0.194 0.000 1.159 110 G CA 0.104 45.175 45.100 -0.049 0.000 0.784 110 G HN 0.648 nan 8.290 nan 0.000 0.535 111 W N -0.190 121.096 121.300 -0.022 0.000 2.862 111 W HA 0.477 5.137 4.660 0.000 0.000 0.376 111 W C 0.686 177.190 176.519 -0.025 0.000 1.028 111 W CA -1.691 55.636 57.345 -0.030 0.000 1.757 111 W CB -0.433 28.996 29.460 -0.051 0.000 1.128 111 W HN 0.056 nan 8.180 nan 0.000 0.566 112 V N 1.307 121.328 119.914 0.179 0.000 2.493 112 V HA 0.362 4.482 4.120 0.000 0.000 0.292 112 V C 1.033 177.191 176.094 0.107 0.000 1.016 112 V CA 1.821 64.191 62.300 0.117 0.000 1.097 112 V CB 0.020 31.891 31.823 0.081 0.000 0.947 112 V HN 0.211 nan 8.190 nan 0.000 0.479 113 E N 3.796 124.059 120.200 0.105 0.000 2.065 113 E HA 0.108 4.458 4.350 0.000 0.000 0.191 113 E C 1.883 178.521 176.600 0.062 0.000 0.960 113 E CA 1.454 57.903 56.400 0.082 0.000 0.824 113 E CB -0.699 29.053 29.700 0.088 0.000 0.793 113 E HN 1.879 nan 8.360 nan 0.000 0.459 114 Y N -0.230 120.110 120.300 0.066 0.000 2.490 114 Y HA 0.690 5.240 4.550 0.000 0.000 0.281 114 Y C 1.411 177.336 175.900 0.043 0.000 1.174 114 Y CA 0.585 58.714 58.100 0.049 0.000 1.295 114 Y CB -0.446 38.043 38.460 0.047 0.000 1.062 114 Y HN 0.693 nan 8.280 nan 0.000 0.522 115 A N -0.908 121.940 122.820 0.047 0.000 2.486 115 A HA 0.784 5.104 4.320 0.000 0.000 0.277 115 A C -0.145 177.460 177.584 0.035 0.000 1.282 115 A CA -0.142 51.918 52.037 0.039 0.000 0.784 115 A CB 0.541 19.566 19.000 0.043 0.000 1.350 115 A HN 0.295 nan 8.150 nan 0.000 0.454 116 T N 0.398 114.969 114.554 0.030 0.000 2.912 116 T HA 0.663 5.013 4.350 0.000 0.000 0.288 116 T C -0.623 174.092 174.700 0.026 0.000 1.030 116 T CA -0.066 62.049 62.100 0.025 0.000 1.020 116 T CB 1.046 69.925 68.868 0.019 0.000 1.056 116 T HN 0.440 nan 8.240 nan 0.000 0.480 117 I N 1.625 122.209 120.570 0.024 0.000 2.509 117 I HA 0.485 4.655 4.170 0.000 0.000 0.293 117 I C -0.142 175.988 176.117 0.022 0.000 1.020 117 I CA -0.643 60.673 61.300 0.026 0.000 1.088 117 I CB 2.026 40.042 38.000 0.027 0.000 1.267 117 I HN 0.590 nan 8.210 nan 0.000 0.430 118 E N 5.765 125.980 120.200 0.025 0.000 2.302 118 E HA 0.345 4.695 4.350 0.000 0.000 0.263 118 E C -1.544 175.075 176.600 0.032 0.000 0.897 118 E CA -0.564 55.850 56.400 0.024 0.000 0.809 118 E CB 2.106 31.818 29.700 0.020 0.000 1.270 118 E HN 0.342 nan 8.360 nan 0.000 0.410 119 V N 6.331 126.268 119.914 0.039 0.000 2.655 119 V HA 0.069 4.189 4.120 0.000 0.000 0.300 119 V C 1.208 177.327 176.094 0.041 0.000 1.044 119 V CA 0.537 62.868 62.300 0.052 0.000 1.095 119 V CB 0.780 32.648 31.823 0.074 0.000 0.952 119 V HN 0.723 nan 8.190 nan 0.000 0.485 120 I N 0.533 121.126 120.570 0.038 0.000 4.442 120 I HA 0.748 4.918 4.170 0.000 0.000 0.331 120 I C 0.586 176.717 176.117 0.024 0.000 1.364 120 I CA 0.204 61.520 61.300 0.026 0.000 1.207 120 I CB 0.732 38.743 38.000 0.018 0.000 1.298 120 I HN 0.751 nan 8.210 nan 0.000 0.463 121 G N 1.711 110.531 108.800 0.032 0.000 2.345 121 G HA2 0.319 4.279 3.960 0.000 0.000 0.285 121 G HA3 0.319 4.279 3.960 0.000 0.000 0.285 121 G C -2.405 172.507 174.900 0.020 0.000 1.297 121 G CA -0.100 45.013 45.100 0.021 0.000 0.875 121 G HN 0.452 nan 8.290 nan 0.000 0.506 122 D N -2.376 118.012 120.400 -0.019 0.000 2.559 122 D HA 0.648 5.288 4.640 0.000 0.000 0.250 122 D C 1.365 177.587 176.300 -0.131 0.000 1.135 122 D CA -0.020 53.959 54.000 -0.036 0.000 0.955 122 D CB 1.348 42.144 40.800 -0.006 0.000 1.442 122 D HN 1.327 nan 8.370 nan 0.000 0.471 123 V N -0.432 119.367 119.914 -0.192 0.000 2.594 123 V HA -0.187 3.933 4.120 0.000 0.000 0.253 123 V C 1.627 177.388 176.094 -0.556 0.000 1.069 123 V CA 1.392 63.475 62.300 -0.362 0.000 1.082 123 V CB -1.327 30.224 31.823 -0.454 0.000 0.680 123 V HN 0.606 nan 8.190 nan 0.000 0.469 124 Y N -0.319 119.714 120.300 -0.445 0.000 2.347 124 Y HA -0.013 4.537 4.550 0.000 0.000 0.294 124 Y C 2.550 177.981 175.900 -0.782 0.000 1.117 124 Y CA 1.457 59.069 58.100 -0.812 0.000 1.184 124 Y CB 0.232 37.723 38.460 -1.615 0.000 1.047 124 Y HN 0.382 nan 8.280 nan 0.000 0.546 125 Q N -0.317 119.204 119.800 -0.464 0.000 2.356 125 Q HA 0.091 4.431 4.340 0.000 0.000 0.205 125 Q C -0.381 175.552 176.000 -0.112 0.000 0.901 125 Q CA 0.316 55.969 55.803 -0.250 0.000 0.938 125 Q CB 0.178 28.818 28.738 -0.162 0.000 1.081 125 Q HN 0.479 nan 8.270 nan 0.000 0.517 126 N N 0.886 119.509 118.700 -0.129 0.000 2.646 126 N HA 0.156 4.897 4.740 0.000 0.000 0.303 126 N C -2.762 172.695 175.510 -0.088 0.000 1.921 126 N CA -0.932 52.072 53.050 -0.077 0.000 0.872 126 N CB 0.854 39.309 38.487 -0.054 0.000 1.327 126 N HN 0.064 nan 8.380 nan 0.000 0.492 127 P HA 0.191 nan 4.420 nan 0.000 0.272 127 P C 0.436 177.702 177.300 -0.056 0.000 1.230 127 P CA 0.658 63.700 63.100 -0.097 0.000 0.788 127 P CB 0.459 32.103 31.700 -0.094 0.000 0.949 128 E N 0.093 120.263 120.200 -0.050 0.000 2.513 128 E HA -0.157 4.193 4.350 0.000 0.000 0.257 128 E C 0.246 176.831 176.600 -0.025 0.000 1.098 128 E CA 0.947 57.329 56.400 -0.031 0.000 0.752 128 E CB -2.404 27.284 29.700 -0.020 0.000 1.324 128 E HN 0.559 nan 8.360 nan 0.000 0.403 129 L N -1.426 119.778 121.223 -0.031 0.000 2.766 129 L HA 0.443 4.783 4.340 0.000 0.000 0.242 129 L C 1.100 177.960 176.870 -0.017 0.000 1.136 129 L CA 0.816 55.642 54.840 -0.022 0.000 0.933 129 L CB 0.419 42.461 42.059 -0.027 0.000 1.241 129 L HN 0.519 nan 8.230 nan 0.000 0.522 130 L N 0.759 121.970 121.223 -0.020 0.000 2.912 130 L HA 0.281 4.621 4.340 0.000 0.000 0.240 130 L C -0.568 176.297 176.870 -0.008 0.000 1.262 130 L CA -0.027 54.805 54.840 -0.013 0.000 1.058 130 L CB 0.223 42.272 42.059 -0.018 0.000 1.383 130 L HN 0.158 nan 8.230 nan 0.000 0.512 131 E N -0.720 119.476 120.200 -0.006 0.000 2.458 131 E HA 0.706 5.056 4.350 0.000 0.000 0.278 131 E C -0.293 176.306 176.600 -0.001 0.000 1.004 131 E CA -0.564 55.834 56.400 -0.003 0.000 0.823 131 E CB 0.932 30.629 29.700 -0.005 0.000 1.396 131 E HN 0.048 nan 8.360 nan 0.000 0.463 132 G N -0.985 107.815 108.800 0.000 0.000 3.276 132 G HA2 0.297 4.257 3.960 0.000 0.000 0.540 132 G HA3 0.297 4.257 3.960 0.000 0.000 0.540 132 G C -0.549 174.352 174.900 0.002 0.000 0.717 132 G CA -0.082 45.019 45.100 0.001 0.000 1.000 132 G HN 1.147 nan 8.290 nan 0.000 0.509 133 V N 0.436 120.352 119.914 0.004 0.000 2.610 133 V HA 1.000 5.120 4.120 0.000 0.000 0.298 133 V C 0.211 176.308 176.094 0.005 0.000 1.067 133 V CA 0.232 62.535 62.300 0.005 0.000 0.894 133 V CB 0.868 32.695 31.823 0.006 0.000 1.015 133 V HN 1.902 nan 8.190 nan 0.000 0.432 134 K N 4.416 124.819 120.400 0.005 0.000 2.126 134 K HA 0.972 5.292 4.320 0.000 0.000 0.257 134 K C -0.454 176.150 176.600 0.006 0.000 1.007 134 K CA -0.080 56.210 56.287 0.005 0.000 0.928 134 K CB 0.962 33.465 32.500 0.005 0.000 1.013 134 K HN 1.195 nan 8.250 nan 0.000 0.473 135 L N -1.454 119.772 121.223 0.006 0.000 2.397 135 L HA 0.981 5.321 4.340 0.000 0.000 0.251 135 L C 0.329 177.202 176.870 0.006 0.000 1.064 135 L CA -0.611 54.232 54.840 0.006 0.000 0.859 135 L CB 1.215 43.278 42.059 0.006 0.000 1.468 135 L HN 1.153 nan 8.230 nan 0.000 0.411 136 E N 0.000 120.203 120.200 0.006 0.000 2.725 136 E HA 0.000 4.350 4.350 0.000 0.000 0.291 136 E CA 0.000 56.403 56.400 0.005 0.000 0.976 136 E CB 0.000 29.703 29.700 0.004 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440