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 3exr_1_B DATA FIRST_RESID 4 DATA SEQUENCE QLPNLQVALD HSNLKGAITA AVSVGNEVDV IEAGTVCLLQ VGSELVEVLR DATA SEQUENCE SLFPDKIIVA DTKCADAGGT VAKNNAVRGA DWMTCICSAT IPTMKAARKA DATA SEQUENCE IEDINPDKGE IQVELYGDWT YDQAQQWLDA GISQAIYHQS RXXXXXXETW DATA SEQUENCE GEKDLNKVKK LIEMGFRVSV TGGLSVDTLK LFEGVDVFTF IAGRGITEAK DATA SEQUENCE NPAGAARAFK DEIKRIWG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.023 176.000 0.039 0.000 1.003 4 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 4 Q CB 0.000 nan 28.738 nan 0.000 1.108 5 L N 1.685 122.921 121.223 0.022 0.000 2.476 5 L HA 0.456 4.797 4.340 0.002 0.000 0.264 5 L C -1.830 174.961 176.870 -0.131 0.000 1.224 5 L CA -1.412 53.419 54.840 -0.015 0.000 0.821 5 L CB 0.336 42.411 42.059 0.027 0.000 1.101 5 L HN 0.614 nan 8.230 nan 0.000 0.488 6 P HA 0.017 nan 4.420 nan 0.000 0.265 6 P C -1.160 175.985 177.300 -0.259 0.000 1.193 6 P CA 0.111 62.976 63.100 -0.390 0.000 0.765 6 P CB 0.186 31.526 31.700 -0.601 0.000 0.823 7 N N 1.214 119.698 118.700 -0.361 0.000 2.482 7 N HA 0.254 4.995 4.740 0.002 0.000 0.260 7 N C -0.504 174.921 175.510 -0.142 0.000 1.236 7 N CA -0.553 52.340 53.050 -0.262 0.000 0.938 7 N CB 0.230 38.499 38.487 -0.363 0.000 1.128 7 N HN 0.316 nan 8.380 nan 0.000 0.448 8 L N 1.596 122.757 121.223 -0.104 0.000 2.272 8 L HA 0.295 4.636 4.340 0.002 0.000 0.289 8 L C -0.533 176.228 176.870 -0.182 0.000 1.032 8 L CA -0.154 54.607 54.840 -0.132 0.000 0.810 8 L CB 0.971 42.947 42.059 -0.137 0.000 1.205 8 L HN 0.536 nan 8.230 nan 0.000 0.422 9 Q N 3.484 123.170 119.800 -0.189 0.000 2.312 9 Q HA 0.601 4.942 4.340 0.002 0.000 0.263 9 Q C -1.749 174.142 176.000 -0.183 0.000 0.995 9 Q CA -0.726 54.980 55.803 -0.162 0.000 0.853 9 Q CB 2.294 30.976 28.738 -0.094 0.000 1.300 9 Q HN 0.634 nan 8.270 nan 0.000 0.448 10 V N 3.052 122.868 119.914 -0.164 0.000 2.398 10 V HA 0.808 4.929 4.120 0.002 0.000 0.286 10 V C -0.900 175.147 176.094 -0.077 0.000 1.026 10 V CA -0.317 61.902 62.300 -0.135 0.000 0.868 10 V CB 1.208 32.950 31.823 -0.135 0.000 0.982 10 V HN 0.899 nan 8.190 nan 0.000 0.443 11 A N 7.390 130.181 122.820 -0.048 0.000 2.301 11 A HA 0.760 5.081 4.320 0.002 0.000 0.298 11 A C -0.607 176.980 177.584 0.006 0.000 1.185 11 A CA -0.537 51.492 52.037 -0.012 0.000 0.830 11 A CB 0.438 19.437 19.000 -0.002 0.000 1.112 11 A HN 0.904 nan 8.150 nan 0.000 0.508 12 L N 3.011 124.261 121.223 0.046 0.000 2.297 12 L HA 0.349 4.690 4.340 0.002 0.000 0.277 12 L C -0.536 176.380 176.870 0.077 0.000 1.040 12 L CA -0.340 54.585 54.840 0.142 0.000 0.867 12 L CB 1.047 43.229 42.059 0.204 0.000 1.244 12 L HN 0.639 nan 8.230 nan 0.000 0.433 13 D N 0.189 120.510 120.400 -0.131 0.000 2.525 13 D HA 0.117 4.758 4.640 0.002 0.000 0.229 13 D C 0.359 176.565 176.300 -0.157 0.000 1.202 13 D CA -0.188 53.745 54.000 -0.112 0.000 0.828 13 D CB 0.216 40.955 40.800 -0.102 0.000 1.008 13 D HN 0.475 nan 8.370 nan 0.000 0.493 14 H N -0.155 118.922 119.070 0.011 0.000 2.757 14 H HA 0.129 4.686 4.556 0.002 0.000 0.370 14 H C 1.237 176.570 175.328 0.008 0.000 1.172 14 H CA 0.265 56.319 56.048 0.010 0.000 1.426 14 H CB 0.738 30.506 29.762 0.009 0.000 1.438 14 H HN -0.244 nan 8.280 nan 0.000 0.612 15 S N 0.597 116.373 115.700 0.127 0.000 2.605 15 S HA 0.037 4.508 4.470 0.002 0.000 0.217 15 S C -0.078 174.559 174.600 0.062 0.000 0.958 15 S CA -0.113 58.127 58.200 0.068 0.000 0.919 15 S CB -0.622 62.602 63.200 0.041 0.000 0.780 15 S HN 0.749 nan 8.310 nan 0.000 0.507 16 N N -0.565 118.183 118.700 0.079 0.000 2.610 16 N HA 0.335 5.076 4.740 0.002 0.000 0.264 16 N C 0.034 175.559 175.510 0.026 0.000 1.348 16 N CA -0.887 52.187 53.050 0.041 0.000 0.819 16 N CB 0.245 38.748 38.487 0.026 0.000 1.521 16 N HN -0.121 nan 8.380 nan 0.000 0.497 17 L N 0.745 121.972 121.223 0.006 0.000 2.027 17 L HA -0.007 4.334 4.340 0.002 0.000 0.206 17 L C 2.188 179.035 176.870 -0.039 0.000 1.074 17 L CA 1.976 56.811 54.840 -0.009 0.000 0.745 17 L CB -0.710 41.345 42.059 -0.007 0.000 0.898 17 L HN 0.849 nan 8.230 nan 0.000 0.433 18 K N -1.300 119.076 120.400 -0.040 0.000 2.103 18 K HA -0.086 4.235 4.320 0.002 0.000 0.207 18 K C 1.967 178.496 176.600 -0.118 0.000 1.048 18 K CA 1.505 57.757 56.287 -0.059 0.000 0.930 18 K CB -1.184 31.293 32.500 -0.039 0.000 0.716 18 K HN 0.355 nan 8.250 nan 0.000 0.444 19 G N 1.232 109.942 108.800 -0.149 0.000 2.418 19 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 19 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 19 G C 1.748 176.167 174.900 -0.801 0.000 1.158 19 G CA 0.962 45.848 45.100 -0.358 0.000 0.771 19 G HN 0.472 nan 8.290 nan 0.000 0.545 20 A N 0.794 123.308 122.820 -0.510 0.000 1.877 20 A HA 0.047 4.368 4.320 0.002 0.000 0.216 20 A C 2.420 179.906 177.584 -0.164 0.000 1.186 20 A CA 1.356 53.210 52.037 -0.305 0.000 0.620 20 A CB -0.369 18.624 19.000 -0.011 0.000 0.822 20 A HN 0.374 nan 8.150 nan 0.000 0.443 21 I N -0.568 119.939 120.570 -0.105 0.000 2.179 21 I HA -0.215 3.956 4.170 0.002 0.000 0.242 21 I C 2.591 178.686 176.117 -0.035 0.000 1.088 21 I CA 1.765 63.043 61.300 -0.037 0.000 1.357 21 I CB -0.828 37.153 38.000 -0.033 0.000 1.051 21 I HN 0.250 nan 8.210 nan 0.000 0.409 22 T N 0.940 115.445 114.554 -0.082 0.000 2.746 22 T HA -0.171 4.180 4.350 0.002 0.000 0.267 22 T C 2.075 176.746 174.700 -0.048 0.000 1.039 22 T CA 1.525 63.590 62.100 -0.059 0.000 1.142 22 T CB -0.342 68.484 68.868 -0.069 0.000 0.866 22 T HN 0.482 nan 8.240 nan 0.000 0.444 23 A N 1.454 124.208 122.820 -0.110 0.000 1.902 23 A HA 0.133 4.454 4.320 0.002 0.000 0.217 23 A C 2.655 180.241 177.584 0.004 0.000 1.181 23 A CA 1.889 53.902 52.037 -0.040 0.000 0.623 23 A CB -1.132 17.858 19.000 -0.017 0.000 0.818 23 A HN 0.512 nan 8.150 nan 0.000 0.443 24 A N -0.654 122.177 122.820 0.019 0.000 1.902 24 A HA -0.010 4.311 4.320 0.002 0.000 0.217 24 A C 2.211 179.884 177.584 0.149 0.000 1.181 24 A CA 1.792 53.861 52.037 0.053 0.000 0.623 24 A CB -0.933 18.165 19.000 0.164 0.000 0.818 24 A HN 0.408 nan 8.150 nan 0.000 0.443 25 V N 1.045 121.081 119.914 0.203 0.000 2.515 25 V HA -0.223 3.898 4.120 0.002 0.000 0.250 25 V C 2.964 179.134 176.094 0.126 0.000 1.058 25 V CA 2.248 64.688 62.300 0.233 0.000 1.064 25 V CB -0.777 31.109 31.823 0.105 0.000 0.675 25 V HN 0.835 nan 8.190 nan 0.000 0.461 26 S N 0.743 116.479 115.700 0.059 0.000 2.423 26 S HA -0.108 4.363 4.470 0.002 0.000 0.231 26 S C 1.627 176.234 174.600 0.011 0.000 1.014 26 S CA 1.590 59.808 58.200 0.030 0.000 0.965 26 S CB -0.044 63.167 63.200 0.018 0.000 0.785 26 S HN 0.737 nan 8.310 nan 0.000 0.495 27 V N -2.771 117.132 119.914 -0.019 0.000 3.398 27 V HA 0.595 4.716 4.120 0.002 0.000 0.298 27 V C 1.986 177.996 176.094 -0.140 0.000 1.496 27 V CA 0.279 62.540 62.300 -0.065 0.000 1.044 27 V CB -0.586 31.188 31.823 -0.081 0.000 0.880 27 V HN 0.343 nan 8.190 nan 0.000 0.443 28 G N 1.661 110.336 108.800 -0.209 0.000 2.469 28 G HA2 -0.260 3.701 3.960 0.002 0.000 0.219 28 G HA3 -0.260 3.701 3.960 0.002 0.000 0.219 28 G C 1.262 175.965 174.900 -0.329 0.000 1.150 28 G CA 1.360 46.106 45.100 -0.590 0.000 0.763 28 G HN 0.533 nan 8.290 nan 0.000 0.561 29 N N 0.515 119.174 118.700 -0.069 0.000 2.459 29 N HA -0.025 4.716 4.740 0.002 0.000 0.181 29 N C 1.429 176.914 175.510 -0.041 0.000 1.046 29 N CA 0.619 53.666 53.050 -0.006 0.000 0.904 29 N CB 0.135 38.658 38.487 0.061 0.000 0.964 29 N HN 0.283 nan 8.380 nan 0.000 0.444 30 E N 0.334 120.494 120.200 -0.066 0.000 2.481 30 E HA 0.071 4.422 4.350 0.002 0.000 0.198 30 E C 0.596 177.146 176.600 -0.084 0.000 1.027 30 E CA -0.075 56.292 56.400 -0.054 0.000 0.900 30 E CB 0.524 30.203 29.700 -0.034 0.000 0.993 30 E HN 0.185 nan 8.360 nan 0.000 0.482 31 V N -2.277 117.556 119.914 -0.135 0.000 3.103 31 V HA 0.438 4.559 4.120 0.002 0.000 0.318 31 V C 0.487 176.484 176.094 -0.160 0.000 1.114 31 V CA -0.742 61.462 62.300 -0.159 0.000 1.020 31 V CB 2.147 33.846 31.823 -0.208 0.000 1.085 31 V HN -0.259 nan 8.190 nan 0.000 0.446 32 D N 0.327 120.631 120.400 -0.160 0.000 2.324 32 D HA 0.205 4.846 4.640 0.002 0.000 0.212 32 D C 0.278 176.456 176.300 -0.205 0.000 0.984 32 D CA 1.071 54.976 54.000 -0.158 0.000 0.885 32 D CB 1.204 41.918 40.800 -0.143 0.000 0.996 32 D HN 0.428 nan 8.370 nan 0.000 0.505 33 V N 1.674 121.456 119.914 -0.220 0.000 2.760 33 V HA 0.415 4.536 4.120 0.002 0.000 0.309 33 V C -0.400 175.560 176.094 -0.224 0.000 1.077 33 V CA -0.774 61.376 62.300 -0.250 0.000 0.910 33 V CB 2.827 34.517 31.823 -0.221 0.000 1.008 33 V HN -0.097 nan 8.190 nan 0.000 0.424 34 I N 3.204 123.639 120.570 -0.225 0.000 2.436 34 I HA 0.534 4.705 4.170 0.002 0.000 0.289 34 I C -0.321 175.731 176.117 -0.108 0.000 1.010 34 I CA -0.358 60.831 61.300 -0.185 0.000 1.098 34 I CB 2.071 39.926 38.000 -0.241 0.000 1.266 34 I HN 0.725 nan 8.210 nan 0.000 0.434 35 E N 5.457 125.622 120.200 -0.059 0.000 2.191 35 E HA 0.608 4.959 4.350 0.002 0.000 0.263 35 E C -0.939 175.669 176.600 0.015 0.000 0.881 35 E CA -0.858 55.536 56.400 -0.011 0.000 0.757 35 E CB 1.759 31.467 29.700 0.013 0.000 1.147 35 E HN 0.732 nan 8.360 nan 0.000 0.414 36 A N 4.030 126.864 122.820 0.024 0.000 2.457 36 A HA 0.456 4.777 4.320 0.002 0.000 0.298 36 A C 0.555 178.164 177.584 0.040 0.000 1.288 36 A CA 0.190 52.250 52.037 0.039 0.000 0.956 36 A CB 0.150 19.170 19.000 0.033 0.000 1.135 36 A HN 0.663 nan 8.150 nan 0.000 0.535 37 G N 1.674 110.501 108.800 0.045 0.000 2.569 37 G HA2 0.346 4.307 3.960 0.002 0.000 0.249 37 G HA3 0.346 4.307 3.960 0.002 0.000 0.249 37 G C 0.932 175.848 174.900 0.028 0.000 1.216 37 G CA 0.349 45.471 45.100 0.037 0.000 0.845 37 G HN 0.628 nan 8.290 nan 0.000 0.568 38 T N 0.810 115.375 114.554 0.019 0.000 2.720 38 T HA -0.182 4.169 4.350 0.002 0.000 0.268 38 T C 2.549 177.248 174.700 -0.002 0.000 1.037 38 T CA 1.306 63.406 62.100 0.001 0.000 1.144 38 T CB -0.239 68.616 68.868 -0.021 0.000 0.864 38 T HN 0.172 nan 8.240 nan 0.000 0.444 39 V N 0.595 120.508 119.914 -0.002 0.000 2.332 39 V HA -0.213 3.908 4.120 0.002 0.000 0.248 39 V C 2.833 178.935 176.094 0.014 0.000 1.055 39 V CA 1.510 63.809 62.300 -0.002 0.000 1.038 39 V CB -0.724 31.094 31.823 -0.008 0.000 0.651 39 V HN 0.677 nan 8.190 nan 0.000 0.450 40 C N -0.511 118.807 119.300 0.029 0.000 2.476 40 C HA -0.056 4.405 4.460 0.002 0.000 0.278 40 C C 2.619 177.628 174.990 0.032 0.000 1.274 40 C CA 0.838 59.885 59.018 0.047 0.000 1.713 40 C CB -1.038 26.750 27.740 0.080 0.000 2.039 40 C HN 0.558 nan 8.230 nan 0.000 0.484 41 L N 0.427 121.665 121.223 0.024 0.000 2.042 41 L HA -0.165 4.176 4.340 0.002 0.000 0.210 41 L C 2.485 179.360 176.870 0.009 0.000 1.076 41 L CA 1.469 56.319 54.840 0.016 0.000 0.749 41 L CB -0.604 41.463 42.059 0.013 0.000 0.893 41 L HN 0.390 nan 8.230 nan 0.000 0.432 42 L N -0.928 120.297 121.223 0.004 0.000 2.275 42 L HA -0.183 4.158 4.340 0.002 0.000 0.215 42 L C 2.696 179.567 176.870 0.002 0.000 1.119 42 L CA 0.733 55.572 54.840 -0.002 0.000 0.790 42 L CB -0.372 41.682 42.059 -0.009 0.000 0.919 42 L HN 0.358 nan 8.230 nan 0.000 0.443 43 Q N -0.667 119.139 119.800 0.009 0.000 2.163 43 Q HA -0.044 4.297 4.340 0.002 0.000 0.198 43 Q C 2.064 178.070 176.000 0.010 0.000 0.954 43 Q CA 1.687 57.496 55.803 0.011 0.000 0.851 43 Q CB 0.338 29.087 28.738 0.019 0.000 0.928 43 Q HN 0.562 nan 8.270 nan 0.000 0.459 44 V N -4.791 115.131 119.914 0.012 0.000 3.548 44 V HA 0.514 4.635 4.120 0.002 0.000 0.279 44 V C 0.800 176.898 176.094 0.007 0.000 1.446 44 V CA 0.577 62.883 62.300 0.010 0.000 1.023 44 V CB 0.254 32.085 31.823 0.014 0.000 0.820 44 V HN 0.277 nan 8.190 nan 0.000 0.438 45 G N 1.690 110.494 108.800 0.007 0.000 2.741 45 G HA2 -0.212 3.749 3.960 0.002 0.000 0.222 45 G HA3 -0.212 3.749 3.960 0.002 0.000 0.222 45 G C 0.616 175.520 174.900 0.007 0.000 1.364 45 G CA 0.567 45.670 45.100 0.005 0.000 0.866 45 G HN 1.607 nan 8.290 nan 0.000 0.555 46 S N -0.988 114.715 115.700 0.005 0.000 2.562 46 S HA 0.093 4.564 4.470 0.002 0.000 0.221 46 S C 1.659 176.262 174.600 0.005 0.000 0.975 46 S CA 1.414 59.617 58.200 0.006 0.000 0.918 46 S CB 0.303 63.506 63.200 0.005 0.000 0.772 46 S HN 0.844 nan 8.310 nan 0.000 0.531 47 E N 0.798 120.999 120.200 0.002 0.000 2.204 47 E HA -0.140 4.211 4.350 0.002 0.000 0.195 47 E C 1.849 178.449 176.600 0.001 0.000 0.990 47 E CA 0.940 57.339 56.400 -0.001 0.000 0.821 47 E CB -0.245 29.453 29.700 -0.004 0.000 0.750 47 E HN 0.508 nan 8.360 nan 0.000 0.477 48 L N 0.342 121.568 121.223 0.006 0.000 2.081 48 L HA -0.206 4.135 4.340 0.002 0.000 0.212 48 L C 2.124 179.003 176.870 0.015 0.000 1.080 48 L CA 1.502 56.349 54.840 0.011 0.000 0.754 48 L CB -0.490 41.581 42.059 0.018 0.000 0.893 48 L HN 0.039 nan 8.230 nan 0.000 0.433 49 V N -0.429 119.493 119.914 0.013 0.000 2.343 49 V HA -0.295 3.826 4.120 0.002 0.000 0.247 49 V C 2.583 178.681 176.094 0.008 0.000 1.051 49 V CA 2.042 64.349 62.300 0.012 0.000 1.036 49 V CB -0.683 31.145 31.823 0.009 0.000 0.654 49 V HN 0.593 nan 8.190 nan 0.000 0.451 50 E N -0.085 120.115 120.200 0.001 0.000 2.106 50 E HA -0.157 4.194 4.350 0.002 0.000 0.192 50 E C 2.209 178.800 176.600 -0.014 0.000 0.984 50 E CA 1.216 57.611 56.400 -0.007 0.000 0.806 50 E CB 0.072 29.766 29.700 -0.009 0.000 0.750 50 E HN 0.429 nan 8.360 nan 0.000 0.458 51 V N 1.319 121.226 119.914 -0.012 0.000 2.295 51 V HA -0.275 3.846 4.120 0.002 0.000 0.246 51 V C 2.415 178.493 176.094 -0.026 0.000 1.049 51 V CA 1.490 63.774 62.300 -0.026 0.000 1.024 51 V CB -0.431 31.379 31.823 -0.021 0.000 0.648 51 V HN 0.342 nan 8.190 nan 0.000 0.447 52 L N -0.292 120.946 121.223 0.025 0.000 2.046 52 L HA -0.191 4.150 4.340 0.002 0.000 0.208 52 L C 2.743 179.669 176.870 0.094 0.000 1.077 52 L CA 1.614 56.519 54.840 0.108 0.000 0.747 52 L CB -0.629 41.507 42.059 0.129 0.000 0.896 52 L HN 0.277 nan 8.230 nan 0.000 0.432 53 R N 0.076 120.596 120.500 0.033 0.000 2.105 53 R HA -0.162 4.179 4.340 0.002 0.000 0.239 53 R C 2.463 178.749 176.300 -0.024 0.000 1.135 53 R CA 2.033 58.140 56.100 0.012 0.000 0.967 53 R CB -0.838 29.458 30.300 -0.006 0.000 0.861 53 R HN 0.206 nan 8.270 nan 0.000 0.442 54 S N -0.673 114.991 115.700 -0.059 0.000 2.387 54 S HA 0.034 4.505 4.470 0.002 0.000 0.226 54 S C 1.814 176.307 174.600 -0.179 0.000 1.026 54 S CA 0.963 59.107 58.200 -0.094 0.000 0.972 54 S CB -0.149 63.001 63.200 -0.084 0.000 0.814 54 S HN 0.400 nan 8.310 nan 0.000 0.477 55 L N -0.482 120.560 121.223 -0.302 0.000 2.156 55 L HA 0.137 4.478 4.340 0.002 0.000 0.208 55 L C -0.146 176.216 176.870 -0.847 0.000 1.095 55 L CA 0.736 55.175 54.840 -0.670 0.000 0.770 55 L CB -0.017 41.445 42.059 -0.995 0.000 0.914 55 L HN 0.291 nan 8.230 nan 0.000 0.439 56 F N -1.315 118.609 119.950 -0.044 0.000 2.622 56 F HA 0.319 4.846 4.527 0.001 0.000 0.338 56 F C -1.823 173.943 175.800 -0.056 0.000 1.334 56 F CA -2.264 55.706 58.000 -0.051 0.000 1.179 56 F CB 0.142 39.106 39.000 -0.060 0.000 1.471 56 F HN -0.219 nan 8.300 nan 0.000 0.576 57 P HA -0.008 nan 4.420 nan 0.000 0.214 57 P C 1.129 178.435 177.300 0.011 0.000 1.162 57 P CA 2.832 65.942 63.100 0.017 0.000 0.879 57 P CB 0.332 32.027 31.700 -0.008 0.000 0.786 58 D N -2.741 117.667 120.400 0.014 0.000 3.418 58 D HA -0.133 4.508 4.640 0.002 0.000 0.228 58 D C 0.407 176.710 176.300 0.005 0.000 0.866 58 D CA 1.034 55.059 54.000 0.041 0.000 2.122 58 D CB -1.587 nan 40.800 nan 0.000 1.232 58 D HN 0.187 nan 8.370 nan 0.000 0.566 59 K N -0.223 120.168 120.400 -0.014 0.000 2.480 59 K HA 0.783 5.104 4.320 0.002 0.000 0.258 59 K C -0.623 175.885 176.600 -0.154 0.000 0.990 59 K CA -0.600 55.634 56.287 -0.089 0.000 0.857 59 K CB 2.053 34.485 32.500 -0.114 0.000 1.384 59 K HN 0.711 nan 8.250 nan 0.000 0.446 60 I N 2.316 122.730 120.570 -0.260 0.000 2.496 60 I HA 0.181 4.352 4.170 0.002 0.000 0.285 60 I C 0.236 176.114 176.117 -0.397 0.000 1.080 60 I CA -0.071 60.966 61.300 -0.439 0.000 1.404 60 I CB 0.307 37.867 38.000 -0.733 0.000 1.403 60 I HN 0.211 nan 8.210 nan 0.000 0.539 61 I N 6.848 127.204 120.570 -0.357 0.000 2.378 61 I HA 0.353 4.524 4.170 0.002 0.000 0.291 61 I C -0.558 175.436 176.117 -0.205 0.000 0.992 61 I CA -0.780 60.390 61.300 -0.216 0.000 1.154 61 I CB 1.851 39.788 38.000 -0.105 0.000 1.315 61 I HN 0.180 nan 8.210 nan 0.000 0.448 62 V N 5.289 125.138 119.914 -0.108 0.000 2.459 62 V HA 0.535 4.656 4.120 0.002 0.000 0.295 62 V C 0.331 176.445 176.094 0.033 0.000 1.029 62 V CA -0.617 61.690 62.300 0.012 0.000 0.874 62 V CB 1.653 33.532 31.823 0.093 0.000 0.985 62 V HN 0.833 nan 8.190 nan 0.000 0.438 63 A N 2.786 125.641 122.820 0.057 0.000 2.341 63 A HA 0.477 4.798 4.320 0.002 0.000 0.326 63 A C -0.007 177.610 177.584 0.054 0.000 1.402 63 A CA -0.360 51.704 52.037 0.045 0.000 0.957 63 A CB 0.063 19.085 19.000 0.036 0.000 1.151 63 A HN 0.826 nan 8.150 nan 0.000 0.533 64 D N 3.247 123.676 120.400 0.048 0.000 2.608 64 D HA 0.106 4.747 4.640 0.002 0.000 0.224 64 D C 1.476 177.791 176.300 0.025 0.000 1.123 64 D CA 0.723 54.752 54.000 0.048 0.000 1.030 64 D CB 0.190 41.023 40.800 0.055 0.000 1.093 64 D HN 0.489 nan 8.370 nan 0.000 0.497 65 T N -0.969 113.595 114.554 0.016 0.000 3.067 65 T HA -0.001 4.350 4.350 0.002 0.000 0.257 65 T C 1.030 175.717 174.700 -0.022 0.000 1.105 65 T CA -0.222 61.877 62.100 -0.002 0.000 1.104 65 T CB -0.280 68.587 68.868 -0.001 0.000 0.925 65 T HN 0.379 nan 8.240 nan 0.000 0.498 66 K N 0.304 120.690 120.400 -0.024 0.000 3.077 66 K HA -0.172 4.149 4.320 0.002 0.000 0.264 66 K C 0.254 176.820 176.600 -0.056 0.000 1.008 66 K CA 0.205 56.462 56.287 -0.050 0.000 0.740 66 K CB -2.648 29.799 32.500 -0.088 0.000 1.273 66 K HN 0.686 nan 8.250 nan 0.000 0.477 67 C N -0.048 119.227 119.300 -0.042 0.000 2.590 67 C HA 0.262 4.723 4.460 0.002 0.000 0.411 67 C C 1.762 176.726 174.990 -0.043 0.000 1.420 67 C CA 0.573 59.569 59.018 -0.036 0.000 1.643 67 C CB -0.053 27.672 27.740 -0.026 0.000 2.528 67 C HN 0.584 nan 8.230 nan 0.000 0.606 68 A N 3.504 126.303 122.820 -0.035 0.000 2.259 68 A HA 0.371 4.692 4.320 0.002 0.000 0.213 68 A C 0.334 177.910 177.584 -0.013 0.000 1.209 68 A CA 0.481 52.502 52.037 -0.027 0.000 0.910 68 A CB 0.047 19.030 19.000 -0.028 0.000 0.946 68 A HN 0.889 nan 8.150 nan 0.000 0.497 69 D N -3.553 116.840 120.400 -0.012 0.000 2.710 69 D HA 0.440 5.081 4.640 0.002 0.000 0.276 69 D C -0.240 176.057 176.300 -0.004 0.000 1.267 69 D CA 0.501 54.499 54.000 -0.004 0.000 0.772 69 D CB 1.231 42.029 40.800 -0.003 0.000 1.299 69 D HN 0.887 nan 8.370 nan 0.000 0.421 70 A N 0.467 123.288 122.820 0.000 0.000 2.640 70 A HA -0.114 4.207 4.320 0.002 0.000 0.300 70 A C 1.550 179.135 177.584 0.000 0.000 1.499 70 A CA 2.079 54.116 52.037 0.001 0.000 0.759 70 A CB -2.091 16.909 19.000 -0.000 0.000 1.048 70 A HN 0.836 nan 8.150 nan 0.000 0.450 71 G N 0.051 108.851 108.800 0.001 0.000 2.476 71 G HA2 -0.019 3.942 3.960 0.002 0.000 0.218 71 G HA3 -0.019 3.942 3.960 0.002 0.000 0.218 71 G C 1.742 176.643 174.900 0.003 0.000 1.164 71 G CA 1.521 46.620 45.100 -0.001 0.000 0.768 71 G HN 1.692 nan 8.290 nan 0.000 0.560 72 G N -0.040 108.763 108.800 0.005 0.000 2.440 72 G HA2 -0.150 3.811 3.960 0.002 0.000 0.218 72 G HA3 -0.150 3.811 3.960 0.002 0.000 0.218 72 G C 1.865 176.769 174.900 0.006 0.000 1.154 72 G CA 1.831 46.935 45.100 0.007 0.000 0.767 72 G HN 0.412 nan 8.290 nan 0.000 0.552 73 T N 0.750 115.307 114.554 0.005 0.000 2.701 73 T HA -0.081 4.270 4.350 0.002 0.000 0.263 73 T C 2.589 177.292 174.700 0.004 0.000 1.040 73 T CA 1.243 63.345 62.100 0.004 0.000 1.147 73 T CB -0.327 68.542 68.868 0.003 0.000 0.865 73 T HN 0.054 nan 8.240 nan 0.000 0.426 74 V N 1.931 121.846 119.914 0.003 0.000 2.343 74 V HA -0.174 3.947 4.120 0.002 0.000 0.247 74 V C 2.918 179.017 176.094 0.007 0.000 1.051 74 V CA 1.715 64.017 62.300 0.003 0.000 1.036 74 V CB -1.289 30.533 31.823 -0.001 0.000 0.654 74 V HN 0.528 nan 8.190 nan 0.000 0.451 75 A N -0.066 122.759 122.820 0.009 0.000 1.902 75 A HA -0.282 4.039 4.320 0.002 0.000 0.217 75 A C 2.358 179.952 177.584 0.016 0.000 1.181 75 A CA 2.282 54.328 52.037 0.015 0.000 0.623 75 A CB -0.507 18.503 19.000 0.015 0.000 0.818 75 A HN 0.549 nan 8.150 nan 0.000 0.443 76 K N -0.459 119.948 120.400 0.012 0.000 2.026 76 K HA -0.207 4.114 4.320 0.002 0.000 0.208 76 K C 1.739 178.345 176.600 0.010 0.000 1.048 76 K CA 1.630 57.924 56.287 0.011 0.000 0.929 76 K CB -0.247 32.258 32.500 0.009 0.000 0.713 76 K HN 0.398 nan 8.250 nan 0.000 0.439 77 N N 1.279 119.984 118.700 0.008 0.000 2.094 77 N HA -0.163 4.578 4.740 0.002 0.000 0.191 77 N C 1.351 176.866 175.510 0.008 0.000 1.023 77 N CA 1.303 54.357 53.050 0.006 0.000 0.857 77 N CB -0.389 38.101 38.487 0.005 0.000 1.013 77 N HN 0.348 nan 8.380 nan 0.000 0.426 78 N N 0.230 118.937 118.700 0.011 0.000 2.368 78 N HA 0.074 4.815 4.740 0.002 0.000 0.176 78 N C 1.533 177.052 175.510 0.015 0.000 1.021 78 N CA 0.593 53.652 53.050 0.014 0.000 0.888 78 N CB 0.082 38.581 38.487 0.019 0.000 0.995 78 N HN 0.181 nan 8.380 nan 0.000 0.437 79 A N 1.404 124.235 122.820 0.017 0.000 1.930 79 A HA -0.091 4.230 4.320 0.002 0.000 0.217 79 A C 2.417 180.007 177.584 0.010 0.000 1.175 79 A CA 1.485 53.533 52.037 0.018 0.000 0.627 79 A CB -0.785 18.229 19.000 0.022 0.000 0.815 79 A HN 0.189 nan 8.150 nan 0.000 0.443 80 V N -2.761 117.158 119.914 0.008 0.000 2.594 80 V HA -0.143 3.978 4.120 0.002 0.000 0.253 80 V C 2.034 178.129 176.094 0.001 0.000 1.069 80 V CA 1.752 64.055 62.300 0.004 0.000 1.082 80 V CB -0.946 30.880 31.823 0.003 0.000 0.680 80 V HN 0.411 nan 8.190 nan 0.000 0.469 81 R N 1.320 121.821 120.500 0.002 0.000 2.236 81 R HA 0.205 4.546 4.340 0.002 0.000 0.208 81 R C 1.835 178.133 176.300 -0.003 0.000 1.036 81 R CA 0.901 57.000 56.100 -0.001 0.000 1.001 81 R CB -0.371 29.930 30.300 0.002 0.000 0.896 81 R HN 0.904 nan 8.270 nan 0.000 0.464 82 G N -0.394 108.404 108.800 -0.003 0.000 2.154 82 G HA2 -0.204 3.757 3.960 0.002 0.000 0.186 82 G HA3 -0.204 3.757 3.960 0.002 0.000 0.186 82 G C 0.167 175.058 174.900 -0.017 0.000 1.000 82 G CA -0.059 45.036 45.100 -0.009 0.000 0.664 82 G HN 0.524 nan 8.290 nan 0.000 0.513 83 A N 0.189 123.005 122.820 -0.008 0.000 2.511 83 A HA 0.528 4.849 4.320 0.002 0.000 0.242 83 A C 1.193 178.766 177.584 -0.017 0.000 1.069 83 A CA 0.982 53.011 52.037 -0.013 0.000 0.763 83 A CB 0.346 19.357 19.000 0.017 0.000 1.001 83 A HN 0.198 nan 8.150 nan 0.000 0.498 84 D N 0.821 121.172 120.400 -0.083 0.000 2.197 84 D HA 0.019 4.660 4.640 0.002 0.000 0.212 84 D C -0.145 176.240 176.300 0.143 0.000 0.963 84 D CA 1.141 55.085 54.000 -0.094 0.000 0.864 84 D CB 0.082 40.646 40.800 -0.394 0.000 1.009 84 D HN 0.663 nan 8.370 nan 0.000 0.479 85 W N 0.671 121.979 121.300 0.014 0.000 2.761 85 W HA 0.575 5.236 4.660 0.002 0.000 0.340 85 W C -0.097 176.424 176.519 0.003 0.000 1.072 85 W CA -1.109 56.243 57.345 0.012 0.000 1.215 85 W CB 0.688 30.163 29.460 0.025 0.000 1.420 85 W HN -0.290 nan 8.180 nan 0.000 0.519 86 M N 2.465 122.198 119.600 0.221 0.000 2.464 86 M HA 0.407 4.888 4.480 0.002 0.000 0.308 86 M C -0.069 176.272 176.300 0.068 0.000 1.127 86 M CA -0.317 55.053 55.300 0.116 0.000 0.913 86 M CB 2.102 34.743 32.600 0.068 0.000 1.689 86 M HN 0.474 nan 8.290 nan 0.000 0.445 87 T N 0.774 115.356 114.554 0.046 0.000 2.889 87 T HA 0.517 4.868 4.350 0.002 0.000 0.291 87 T C -0.437 174.242 174.700 -0.034 0.000 0.995 87 T CA -0.640 61.460 62.100 0.000 0.000 1.092 87 T CB 0.531 69.411 68.868 0.020 0.000 0.954 87 T HN 0.715 nan 8.240 nan 0.000 0.506 88 C N 3.560 122.808 119.300 -0.086 0.000 2.382 88 C HA 0.615 5.076 4.460 0.002 0.000 0.327 88 C C 0.563 175.469 174.990 -0.140 0.000 1.250 88 C CA -0.978 57.975 59.018 -0.109 0.000 1.707 88 C CB 0.276 27.931 27.740 -0.141 0.000 2.272 88 C HN 1.018 nan 8.230 nan 0.000 0.506 89 I N 3.452 123.959 120.570 -0.105 0.000 2.696 89 I HA 0.119 4.290 4.170 0.002 0.000 0.284 89 I C 1.600 177.637 176.117 -0.133 0.000 1.129 89 I CA -0.098 61.147 61.300 -0.092 0.000 1.410 89 I CB 0.904 38.856 38.000 -0.079 0.000 1.399 89 I HN 0.953 nan 8.210 nan 0.000 0.579 90 C N 2.675 121.898 119.300 -0.129 0.000 2.437 90 C HA -0.030 4.431 4.460 0.002 0.000 0.283 90 C C 2.303 177.341 174.990 0.080 0.000 1.424 90 C CA 0.525 59.448 59.018 -0.158 0.000 1.782 90 C CB -2.363 25.337 27.740 -0.066 0.000 1.833 90 C HN 0.888 nan 8.230 nan 0.000 0.532 91 S N 1.291 117.034 115.700 0.072 0.000 2.562 91 S HA 0.394 4.865 4.470 0.002 0.000 0.221 91 S C 0.949 175.591 174.600 0.069 0.000 0.975 91 S CA 0.447 58.707 58.200 0.100 0.000 0.918 91 S CB -0.548 62.696 63.200 0.073 0.000 0.772 91 S HN 0.979 nan 8.310 nan 0.000 0.531 92 A N 2.852 125.687 122.820 0.025 0.000 2.462 92 A HA 0.481 4.802 4.320 0.002 0.000 0.243 92 A C 0.933 178.557 177.584 0.067 0.000 1.076 92 A CA 0.021 52.069 52.037 0.019 0.000 0.773 92 A CB -0.208 18.776 19.000 -0.026 0.000 1.010 92 A HN 0.602 nan 8.150 nan 0.000 0.493 93 T N 0.179 114.774 114.554 0.068 0.000 2.788 93 T HA 0.325 4.676 4.350 0.002 0.000 0.287 93 T C 1.332 176.095 174.700 0.104 0.000 1.007 93 T CA -0.586 61.572 62.100 0.096 0.000 1.005 93 T CB 0.313 69.222 68.868 0.069 0.000 1.012 93 T HN 0.345 nan 8.240 nan 0.000 0.530 94 I N 1.286 121.933 120.570 0.128 0.000 2.226 94 I HA -0.009 4.162 4.170 0.002 0.000 0.245 94 I C -0.578 175.588 176.117 0.081 0.000 1.100 94 I CA 0.708 62.088 61.300 0.133 0.000 1.374 94 I CB -2.533 35.550 38.000 0.137 0.000 1.057 94 I HN 0.543 nan 8.210 nan 0.000 0.413 95 P HA -0.107 nan 4.420 nan 0.000 0.216 95 P C 1.807 179.127 177.300 0.033 0.000 1.150 95 P CA 1.608 64.733 63.100 0.042 0.000 0.837 95 P CB -0.122 31.600 31.700 0.036 0.000 0.786 96 T N -0.858 113.716 114.554 0.032 0.000 2.708 96 T HA -0.147 4.204 4.350 0.002 0.000 0.266 96 T C 1.799 176.505 174.700 0.011 0.000 1.037 96 T CA 1.451 63.562 62.100 0.018 0.000 1.146 96 T CB -0.744 68.133 68.868 0.014 0.000 0.865 96 T HN 0.088 nan 8.240 nan 0.000 0.435 97 M N 0.533 120.141 119.600 0.014 0.000 2.117 97 M HA -0.094 4.387 4.480 0.002 0.000 0.262 97 M C 2.357 178.663 176.300 0.011 0.000 1.065 97 M CA 1.646 56.945 55.300 -0.003 0.000 1.114 97 M CB -0.388 32.209 32.600 -0.004 0.000 1.361 97 M HN 0.161 nan 8.290 nan 0.000 0.408 98 K N 0.372 120.789 120.400 0.029 0.000 2.057 98 K HA -0.105 4.216 4.320 0.002 0.000 0.207 98 K C 2.104 178.714 176.600 0.017 0.000 1.049 98 K CA 1.525 57.827 56.287 0.026 0.000 0.931 98 K CB -0.302 32.218 32.500 0.033 0.000 0.714 98 K HN 0.293 nan 8.250 nan 0.000 0.440 99 A N 1.503 124.332 122.820 0.016 0.000 1.933 99 A HA -0.101 4.220 4.320 0.002 0.000 0.218 99 A C 2.368 179.958 177.584 0.010 0.000 1.175 99 A CA 1.760 53.805 52.037 0.012 0.000 0.628 99 A CB -0.652 18.355 19.000 0.012 0.000 0.814 99 A HN 0.334 nan 8.150 nan 0.000 0.444 100 A N -0.100 122.724 122.820 0.006 0.000 1.877 100 A HA -0.187 4.134 4.320 0.002 0.000 0.216 100 A C 2.261 179.850 177.584 0.008 0.000 1.186 100 A CA 1.848 53.887 52.037 0.004 0.000 0.620 100 A CB -0.521 18.476 19.000 -0.006 0.000 0.822 100 A HN 0.569 nan 8.150 nan 0.000 0.443 101 R N -0.131 120.373 120.500 0.006 0.000 2.081 101 R HA -0.136 4.205 4.340 0.002 0.000 0.235 101 R C 2.116 178.424 176.300 0.013 0.000 1.131 101 R CA 1.843 57.948 56.100 0.008 0.000 0.960 101 R CB -0.250 30.052 30.300 0.003 0.000 0.856 101 R HN 0.515 nan 8.270 nan 0.000 0.436 102 K N -0.099 120.308 120.400 0.012 0.000 2.057 102 K HA -0.098 4.223 4.320 0.002 0.000 0.207 102 K C 2.128 178.736 176.600 0.014 0.000 1.049 102 K CA 1.391 57.685 56.287 0.013 0.000 0.931 102 K CB -0.152 32.355 32.500 0.011 0.000 0.714 102 K HN 0.243 nan 8.250 nan 0.000 0.440 103 A N 1.503 124.332 122.820 0.014 0.000 1.877 103 A HA -0.167 4.154 4.320 0.002 0.000 0.216 103 A C 2.130 179.726 177.584 0.019 0.000 1.186 103 A CA 1.272 53.318 52.037 0.015 0.000 0.620 103 A CB -0.518 18.490 19.000 0.013 0.000 0.822 103 A HN 0.314 nan 8.150 nan 0.000 0.443 104 I N -0.584 120.000 120.570 0.025 0.000 2.439 104 I HA -0.198 3.973 4.170 0.002 0.000 0.251 104 I C 2.270 178.409 176.117 0.037 0.000 1.139 104 I CA 1.388 62.709 61.300 0.035 0.000 1.438 104 I CB -0.137 37.893 38.000 0.050 0.000 1.085 104 I HN 0.436 nan 8.210 nan 0.000 0.427 105 E N 0.165 120.384 120.200 0.031 0.000 2.106 105 E HA -0.284 4.067 4.350 0.002 0.000 0.192 105 E C 1.606 178.219 176.600 0.023 0.000 0.984 105 E CA 1.473 57.890 56.400 0.029 0.000 0.806 105 E CB -0.103 29.610 29.700 0.022 0.000 0.750 105 E HN 0.529 nan 8.360 nan 0.000 0.458 106 D N 0.545 120.956 120.400 0.019 0.000 2.104 106 D HA -0.174 4.467 4.640 0.002 0.000 0.194 106 D C 1.721 178.029 176.300 0.015 0.000 0.994 106 D CA 1.139 55.147 54.000 0.015 0.000 0.830 106 D CB 0.132 40.939 40.800 0.012 0.000 0.959 106 D HN 0.030 nan 8.370 nan 0.000 0.452 107 I N -0.249 120.331 120.570 0.017 0.000 2.480 107 I HA -0.018 4.153 4.170 0.002 0.000 0.251 107 I C 0.992 177.120 176.117 0.018 0.000 1.124 107 I CA 0.694 62.003 61.300 0.015 0.000 1.444 107 I CB -0.884 37.125 38.000 0.015 0.000 1.098 107 I HN 0.100 nan 8.210 nan 0.000 0.428 108 N N 1.559 120.274 118.700 0.025 0.000 2.765 108 N HA 0.178 4.919 4.740 0.002 0.000 0.277 108 N C -1.893 173.640 175.510 0.037 0.000 1.750 108 N CA -1.865 51.203 53.050 0.030 0.000 0.827 108 N CB 0.883 39.392 38.487 0.037 0.000 1.200 108 N HN -0.063 nan 8.380 nan 0.000 0.494 109 P HA -0.095 nan 4.420 nan 0.000 0.218 109 P C 0.479 177.801 177.300 0.036 0.000 1.148 109 P CA 1.168 64.285 63.100 0.028 0.000 0.822 109 P CB 0.609 32.321 31.700 0.020 0.000 0.784 110 D N -0.108 120.314 120.400 0.036 0.000 2.144 110 D HA -0.075 4.566 4.640 0.002 0.000 0.200 110 D C 1.632 177.972 176.300 0.067 0.000 0.978 110 D CA 1.263 55.289 54.000 0.042 0.000 0.833 110 D CB -0.060 40.760 40.800 0.033 0.000 0.961 110 D HN 0.331 nan 8.370 nan 0.000 0.470 111 K N -0.598 119.851 120.400 0.083 0.000 2.521 111 K HA 0.214 4.535 4.320 0.002 0.000 0.213 111 K C 0.861 177.588 176.600 0.211 0.000 1.223 111 K CA -0.109 56.265 56.287 0.146 0.000 1.013 111 K CB 1.734 34.292 32.500 0.098 0.000 1.017 111 K HN -0.085 nan 8.250 nan 0.000 0.591 112 G N 2.179 111.064 108.800 0.141 0.000 2.299 112 G HA2 0.065 4.026 3.960 0.002 0.000 0.256 112 G HA3 0.065 4.026 3.960 0.002 0.000 0.256 112 G C -0.540 174.452 174.900 0.153 0.000 1.259 112 G CA 0.373 45.562 45.100 0.149 0.000 0.943 112 G HN 0.113 nan 8.290 nan 0.000 0.479 113 E N 0.993 121.319 120.200 0.210 0.000 2.413 113 E HA 0.303 4.654 4.350 0.002 0.000 0.277 113 E C -0.738 175.887 176.600 0.042 0.000 0.958 113 E CA -0.955 55.486 56.400 0.069 0.000 0.779 113 E CB 2.025 31.673 29.700 -0.086 0.000 1.278 113 E HN 0.202 nan 8.360 nan 0.000 0.456 114 I N 1.799 122.348 120.570 -0.034 0.000 2.488 114 I HA 0.257 4.428 4.170 0.002 0.000 0.299 114 I C -0.096 175.949 176.117 -0.120 0.000 0.984 114 I CA -0.372 60.898 61.300 -0.051 0.000 1.250 114 I CB 1.229 39.198 38.000 -0.053 0.000 1.389 114 I HN 0.470 nan 8.210 nan 0.000 0.488 115 Q N 3.840 123.572 119.800 -0.113 0.000 2.356 115 Q HA 0.551 4.892 4.340 0.002 0.000 0.270 115 Q C -1.161 174.732 176.000 -0.179 0.000 1.058 115 Q CA -0.825 54.888 55.803 -0.151 0.000 0.802 115 Q CB 3.134 31.801 28.738 -0.119 0.000 1.303 115 Q HN 0.346 nan 8.270 nan 0.000 0.444 116 V N 2.451 122.207 119.914 -0.264 0.000 2.364 116 V HA 0.135 4.256 4.120 0.002 0.000 0.272 116 V C 0.094 175.988 176.094 -0.333 0.000 1.036 116 V CA -0.554 61.482 62.300 -0.440 0.000 0.880 116 V CB 1.101 32.383 31.823 -0.901 0.000 0.991 116 V HN 0.652 nan 8.190 nan 0.000 0.460 117 E N 4.997 125.075 120.200 -0.203 0.000 2.223 117 E HA 0.306 4.657 4.350 0.002 0.000 0.282 117 E C -0.699 175.870 176.600 -0.051 0.000 1.046 117 E CA -0.201 56.191 56.400 -0.013 0.000 0.857 117 E CB 1.491 31.294 29.700 0.172 0.000 1.055 117 E HN 0.521 nan 8.360 nan 0.000 0.409 118 L N 5.003 126.123 121.223 -0.171 0.000 2.268 118 L HA 0.317 4.658 4.340 0.002 0.000 0.289 118 L C -0.612 176.065 176.870 -0.322 0.000 1.064 118 L CA -0.325 54.316 54.840 -0.332 0.000 0.824 118 L CB -0.023 41.681 42.059 -0.593 0.000 1.202 118 L HN 0.414 nan 8.230 nan 0.000 0.433 119 Y N 1.359 121.649 120.300 -0.017 0.000 2.524 119 Y HA 0.650 5.201 4.550 0.001 0.000 0.347 119 Y C 0.860 176.837 175.900 0.129 0.000 1.005 119 Y CA -0.058 58.043 58.100 0.002 0.000 1.025 119 Y CB 2.243 40.657 38.460 -0.077 0.000 1.275 119 Y HN 0.729 nan 8.280 nan 0.000 0.460 120 G N 1.869 110.804 108.800 0.225 0.000 2.575 120 G HA2 -0.263 3.698 3.960 0.002 0.000 0.267 120 G HA3 -0.263 3.698 3.960 0.002 0.000 0.267 120 G C -0.657 174.334 174.900 0.151 0.000 1.264 120 G CA -0.017 45.179 45.100 0.160 0.000 0.935 120 G HN 0.622 nan 8.290 nan 0.000 0.568 121 D N 1.931 122.382 120.400 0.084 0.000 2.896 121 D HA 0.223 4.864 4.640 0.002 0.000 0.240 121 D C 1.056 177.359 176.300 0.005 0.000 1.193 121 D CA 0.041 54.021 54.000 -0.032 0.000 0.983 121 D CB -0.528 40.252 40.800 -0.034 0.000 1.074 121 D HN 0.510 nan 8.370 nan 0.000 0.496 122 W N 1.316 122.622 121.300 0.009 0.000 2.129 122 W HA 0.407 5.068 4.660 0.000 0.000 0.349 122 W C 0.072 176.528 176.519 -0.104 0.000 1.279 122 W CA -0.631 56.728 57.345 0.023 0.000 1.306 122 W CB -0.133 29.414 29.460 0.144 0.000 1.140 122 W HN -0.024 nan 8.180 nan 0.000 0.613 123 T N -1.548 113.054 114.554 0.080 0.000 2.916 123 T HA 0.331 4.681 4.350 0.002 0.000 0.292 123 T C 0.204 174.868 174.700 -0.060 0.000 1.064 123 T CA -0.599 61.396 62.100 -0.174 0.000 1.011 123 T CB 1.518 70.332 68.868 -0.090 0.000 1.152 123 T HN 0.365 nan 8.240 nan 0.000 0.510 124 Y N 0.344 120.666 120.300 0.037 0.000 2.352 124 Y HA 0.014 4.565 4.550 0.001 0.000 0.292 124 Y C 2.148 178.034 175.900 -0.025 0.000 1.136 124 Y CA 0.913 59.060 58.100 0.080 0.000 1.227 124 Y CB -0.517 37.982 38.460 0.065 0.000 0.991 124 Y HN 0.643 nan 8.280 nan 0.000 0.545 125 D N -0.203 120.240 120.400 0.072 0.000 2.097 125 D HA -0.160 4.481 4.640 0.002 0.000 0.197 125 D C 2.002 178.222 176.300 -0.133 0.000 0.984 125 D CA 1.258 55.252 54.000 -0.010 0.000 0.826 125 D CB -0.297 40.499 40.800 -0.006 0.000 0.973 125 D HN 0.406 nan 8.370 nan 0.000 0.460 126 Q N 0.238 119.907 119.800 -0.218 0.000 2.096 126 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 126 Q C 2.210 177.505 176.000 -1.174 0.000 0.982 126 Q CA 1.508 57.016 55.803 -0.492 0.000 0.850 126 Q CB -0.157 28.392 28.738 -0.314 0.000 0.901 126 Q HN 0.224 nan 8.270 nan 0.000 0.422 127 A N 0.697 122.909 122.820 -1.013 0.000 1.940 127 A HA -0.286 4.035 4.320 0.002 0.000 0.219 127 A C 2.034 179.545 177.584 -0.120 0.000 1.176 127 A CA 1.778 53.344 52.037 -0.785 0.000 0.631 127 A CB -0.540 18.422 19.000 -0.064 0.000 0.814 127 A HN 0.268 nan 8.150 nan 0.000 0.446 128 Q N -0.066 119.683 119.800 -0.086 0.000 2.124 128 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 128 Q C 2.083 178.050 176.000 -0.055 0.000 0.977 128 Q CA 2.162 57.953 55.803 -0.020 0.000 0.850 128 Q CB -0.454 28.281 28.738 -0.004 0.000 0.901 128 Q HN 0.776 nan 8.270 nan 0.000 0.429 129 Q N -1.276 118.443 119.800 -0.135 0.000 2.124 129 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 129 Q C 1.681 177.733 176.000 0.087 0.000 0.977 129 Q CA 1.449 57.220 55.803 -0.054 0.000 0.850 129 Q CB -0.281 28.415 28.738 -0.070 0.000 0.901 129 Q HN 0.493 nan 8.270 nan 0.000 0.429 130 W N 0.807 122.171 121.300 0.107 0.000 2.355 130 W HA -0.121 4.539 4.660 0.001 0.000 0.309 130 W C 1.928 178.450 176.519 0.005 0.000 1.206 130 W CA 0.616 58.018 57.345 0.095 0.000 1.284 130 W CB -1.087 28.497 29.460 0.208 0.000 1.145 130 W HN 0.180 nan 8.180 nan 0.000 0.502 131 L N 0.096 121.392 121.223 0.123 0.000 2.083 131 L HA -0.209 4.132 4.340 0.002 0.000 0.209 131 L C 1.998 178.843 176.870 -0.042 0.000 1.083 131 L CA 1.412 56.194 54.840 -0.098 0.000 0.752 131 L CB -0.862 41.047 42.059 -0.251 0.000 0.899 131 L HN -0.150 nan 8.230 nan 0.000 0.433 132 D N 0.129 120.527 120.400 -0.003 0.000 2.264 132 D HA -0.082 4.559 4.640 0.002 0.000 0.208 132 D C 1.903 178.215 176.300 0.021 0.000 0.966 132 D CA 1.179 55.179 54.000 0.000 0.000 0.864 132 D CB 0.104 40.907 40.800 0.006 0.000 0.933 132 D HN 0.306 nan 8.370 nan 0.000 0.499 133 A N -0.531 122.322 122.820 0.056 0.000 2.307 133 A HA 0.477 4.798 4.320 0.002 0.000 0.218 133 A C 1.675 179.280 177.584 0.035 0.000 1.228 133 A CA 0.768 52.841 52.037 0.061 0.000 0.857 133 A CB -0.066 19.000 19.000 0.110 0.000 0.897 133 A HN 0.196 nan 8.150 nan 0.000 0.495 134 G N -0.670 108.135 108.800 0.008 0.000 2.141 134 G HA2 -0.168 3.793 3.960 0.002 0.000 0.231 134 G HA3 -0.168 3.793 3.960 0.002 0.000 0.231 134 G C -0.062 174.817 174.900 -0.034 0.000 0.984 134 G CA 0.158 45.246 45.100 -0.021 0.000 0.660 134 G HN 0.425 nan 8.290 nan 0.000 0.525 135 I N 2.179 122.745 120.570 -0.006 0.000 2.328 135 I HA 0.443 4.614 4.170 0.002 0.000 0.287 135 I C 0.920 177.013 176.117 -0.040 0.000 1.012 135 I CA 0.256 61.553 61.300 -0.006 0.000 1.195 135 I CB 1.173 39.207 38.000 0.057 0.000 1.350 135 I HN 0.324 nan 8.210 nan 0.000 0.464 136 S N 4.390 120.013 115.700 -0.127 0.000 2.843 136 S HA 0.339 4.810 4.470 0.002 0.000 0.249 136 S C 0.131 174.680 174.600 -0.084 0.000 1.047 136 S CA -0.620 57.424 58.200 -0.259 0.000 1.042 136 S CB 0.307 63.314 63.200 -0.321 0.000 0.936 136 S HN 0.668 nan 8.310 nan 0.000 0.531 137 Q N 0.733 120.544 119.800 0.018 0.000 2.365 137 Q HA 0.830 5.171 4.340 0.002 0.000 0.269 137 Q C -1.145 174.884 176.000 0.050 0.000 1.061 137 Q CA -0.706 55.073 55.803 -0.039 0.000 0.816 137 Q CB 2.362 30.907 28.738 -0.322 0.000 1.325 137 Q HN 0.506 nan 8.270 nan 0.000 0.446 138 A N 2.331 125.125 122.820 -0.043 0.000 2.539 138 A HA 0.717 5.038 4.320 0.002 0.000 0.296 138 A C -1.364 176.126 177.584 -0.156 0.000 1.073 138 A CA -0.609 51.300 52.037 -0.215 0.000 0.700 138 A CB 1.337 20.037 19.000 -0.500 0.000 1.296 138 A HN 0.552 nan 8.150 nan 0.000 0.405 139 I N 1.541 122.017 120.570 -0.158 0.000 2.382 139 I HA 0.285 4.456 4.170 0.002 0.000 0.286 139 I C -1.064 175.001 176.117 -0.087 0.000 1.002 139 I CA -0.364 60.873 61.300 -0.105 0.000 1.135 139 I CB 0.710 38.664 38.000 -0.077 0.000 1.288 139 I HN 0.719 nan 8.210 nan 0.000 0.448 140 Y N 5.982 126.197 120.300 -0.142 0.000 2.335 140 Y HA 0.474 5.025 4.550 0.001 0.000 0.338 140 Y C -0.434 175.478 175.900 0.021 0.000 0.977 140 Y CA -0.428 57.670 58.100 -0.002 0.000 1.114 140 Y CB 0.931 39.460 38.460 0.115 0.000 1.182 140 Y HN 0.520 nan 8.280 nan 0.000 0.463 141 H N 3.480 122.309 119.070 -0.401 0.000 2.458 141 H HA 0.231 4.787 4.556 0.001 0.000 0.330 141 H C -0.518 174.633 175.328 -0.296 0.000 1.111 141 H CA -0.656 55.263 56.048 -0.215 0.000 1.245 141 H CB 1.166 30.708 29.762 -0.367 0.000 1.456 141 H HN 0.634 nan 8.280 nan 0.000 0.488 142 Q N 1.923 121.642 119.800 -0.135 0.000 2.304 142 Q HA 0.005 4.346 4.340 0.002 0.000 0.301 142 Q C -0.370 175.437 176.000 -0.323 0.000 1.063 142 Q CA 0.023 55.453 55.803 -0.622 0.000 0.947 142 Q CB 0.487 28.750 28.738 -0.791 0.000 1.201 142 Q HN 0.704 nan 8.270 nan 0.000 0.389 143 S N 3.236 118.767 115.700 -0.282 0.000 2.549 143 S HA 0.118 4.589 4.470 0.002 0.000 0.286 143 S C 0.017 174.531 174.600 -0.142 0.000 1.314 143 S CA -0.114 57.989 58.200 -0.162 0.000 1.062 143 S CB 0.629 63.772 63.200 -0.094 0.000 0.865 143 S HN 0.505 nan 8.310 nan 0.000 0.498 152 T N 1.362 115.935 114.554 0.032 0.000 2.793 152 T HA 0.299 4.650 4.350 0.002 0.000 0.289 152 T C -0.020 174.773 174.700 0.155 0.000 0.956 152 T CA 1.171 63.315 62.100 0.072 0.000 1.177 152 T CB -0.902 68.054 68.868 0.147 0.000 0.897 152 T HN 0.814 nan 8.240 nan 0.000 0.533 153 W N 1.101 122.433 121.300 0.053 0.000 6.562 153 W HA -0.145 4.516 4.660 0.001 0.000 0.418 153 W C 1.153 177.647 176.519 -0.042 0.000 1.645 153 W CA 0.208 57.561 57.345 0.012 0.000 1.086 153 W CB -1.623 27.798 29.460 -0.065 0.000 2.865 153 W HN 0.977 nan 8.180 nan 0.000 1.517 154 G N 0.474 109.342 108.800 0.113 0.000 2.570 154 G HA2 0.187 4.148 3.960 0.002 0.000 0.276 154 G HA3 0.187 4.148 3.960 0.002 0.000 0.276 154 G C 0.824 175.777 174.900 0.088 0.000 1.346 154 G CA -0.016 45.130 45.100 0.076 0.000 1.034 154 G HN 0.272 nan 8.290 nan 0.000 0.512 155 E N 0.074 120.308 120.200 0.056 0.000 2.152 155 E HA -0.082 4.269 4.350 0.002 0.000 0.192 155 E C 2.858 179.498 176.600 0.067 0.000 0.983 155 E CA 1.176 57.607 56.400 0.051 0.000 0.818 155 E CB -0.404 29.314 29.700 0.031 0.000 0.758 155 E HN 0.570 nan 8.360 nan 0.000 0.467 156 K N 1.802 122.243 120.400 0.068 0.000 2.059 156 K HA -0.221 4.100 4.320 0.002 0.000 0.212 156 K C 1.754 178.430 176.600 0.128 0.000 1.050 156 K CA 2.083 58.419 56.287 0.081 0.000 0.927 156 K CB -0.821 31.718 32.500 0.065 0.000 0.714 156 K HN 0.023 nan 8.250 nan 0.000 0.447 157 D N 0.030 120.531 120.400 0.167 0.000 2.137 157 D HA 0.040 4.681 4.640 0.002 0.000 0.202 157 D C 2.066 178.463 176.300 0.161 0.000 0.970 157 D CA 0.926 55.083 54.000 0.262 0.000 0.837 157 D CB -0.061 40.950 40.800 0.351 0.000 0.981 157 D HN 0.381 nan 8.370 nan 0.000 0.475 158 L N 0.684 122.018 121.223 0.186 0.000 2.083 158 L HA -0.139 4.202 4.340 0.002 0.000 0.209 158 L C 1.951 178.853 176.870 0.054 0.000 1.083 158 L CA 0.973 55.877 54.840 0.105 0.000 0.752 158 L CB -0.396 41.686 42.059 0.038 0.000 0.899 158 L HN 0.030 nan 8.230 nan 0.000 0.433 159 N N -0.191 118.545 118.700 0.060 0.000 2.120 159 N HA -0.185 4.556 4.740 0.002 0.000 0.188 159 N C 1.768 177.321 175.510 0.072 0.000 1.024 159 N CA 0.974 54.057 53.050 0.055 0.000 0.852 159 N CB 0.038 38.559 38.487 0.056 0.000 1.003 159 N HN 0.261 nan 8.380 nan 0.000 0.424 160 K N 0.484 120.932 120.400 0.081 0.000 2.057 160 K HA -0.077 4.244 4.320 0.002 0.000 0.207 160 K C 1.957 178.577 176.600 0.034 0.000 1.049 160 K CA 0.851 57.224 56.287 0.143 0.000 0.931 160 K CB -0.133 32.466 32.500 0.166 0.000 0.714 160 K HN -0.013 nan 8.250 nan 0.000 0.440 161 V N 1.731 121.549 119.914 -0.160 0.000 2.343 161 V HA -0.284 3.837 4.120 0.002 0.000 0.247 161 V C 2.054 178.166 176.094 0.030 0.000 1.051 161 V CA 1.749 63.987 62.300 -0.104 0.000 1.036 161 V CB -0.354 31.432 31.823 -0.061 0.000 0.654 161 V HN 0.294 nan 8.190 nan 0.000 0.451 162 K N -0.093 120.337 120.400 0.050 0.000 2.057 162 K HA -0.231 4.090 4.320 0.002 0.000 0.207 162 K C 2.275 178.914 176.600 0.065 0.000 1.049 162 K CA 1.643 57.968 56.287 0.063 0.000 0.931 162 K CB -0.194 32.338 32.500 0.053 0.000 0.714 162 K HN 0.315 nan 8.250 nan 0.000 0.440 163 K N 1.204 121.643 120.400 0.066 0.000 2.057 163 K HA -0.102 4.219 4.320 0.002 0.000 0.207 163 K C 1.951 178.628 176.600 0.129 0.000 1.049 163 K CA 1.019 57.330 56.287 0.039 0.000 0.931 163 K CB -0.023 32.451 32.500 -0.044 0.000 0.714 163 K HN 0.023 nan 8.250 nan 0.000 0.440 164 L N 0.465 121.814 121.223 0.211 0.000 2.093 164 L HA -0.156 4.185 4.340 0.002 0.000 0.208 164 L C 2.252 179.295 176.870 0.288 0.000 1.085 164 L CA 0.998 56.002 54.840 0.273 0.000 0.755 164 L CB -0.325 41.790 42.059 0.093 0.000 0.904 164 L HN 0.215 nan 8.230 nan 0.000 0.435 165 I N 0.301 120.970 120.570 0.165 0.000 2.179 165 I HA -0.278 3.893 4.170 0.002 0.000 0.242 165 I C 3.144 179.321 176.117 0.100 0.000 1.088 165 I CA 1.691 63.066 61.300 0.125 0.000 1.357 165 I CB -0.721 37.330 38.000 0.085 0.000 1.051 165 I HN 0.336 nan 8.210 nan 0.000 0.409 166 E N 0.855 121.105 120.200 0.083 0.000 2.160 166 E HA -0.249 4.102 4.350 0.002 0.000 0.195 166 E C 2.002 178.630 176.600 0.047 0.000 0.991 166 E CA 1.680 58.108 56.400 0.048 0.000 0.810 166 E CB -0.874 28.841 29.700 0.024 0.000 0.742 166 E HN 0.522 nan 8.360 nan 0.000 0.466 167 M N -1.467 118.192 119.600 0.099 0.000 2.374 167 M HA 0.149 4.630 4.480 0.002 0.000 0.264 167 M C 1.859 178.154 176.300 -0.008 0.000 1.067 167 M CA 1.278 56.633 55.300 0.091 0.000 1.103 167 M CB 0.586 33.334 32.600 0.245 0.000 1.402 167 M HN 0.577 nan 8.290 nan 0.000 0.444 168 G N -0.501 108.294 108.800 -0.008 0.000 2.198 168 G HA2 -0.157 3.804 3.960 0.002 0.000 0.156 168 G HA3 -0.157 3.804 3.960 0.002 0.000 0.156 168 G C -0.238 174.540 174.900 -0.204 0.000 1.012 168 G CA -0.840 44.184 45.100 -0.126 0.000 0.692 168 G HN 0.261 nan 8.290 nan 0.000 0.492 169 F N 1.372 121.301 119.950 -0.036 0.000 2.399 169 F HA 0.600 5.128 4.527 0.003 0.000 0.342 169 F C 1.345 177.064 175.800 -0.134 0.000 1.106 169 F CA -0.329 57.628 58.000 -0.072 0.000 1.196 169 F CB 0.831 39.821 39.000 -0.016 0.000 1.163 169 F HN -0.120 nan 8.300 nan 0.000 0.547 170 R N 2.108 122.569 120.500 -0.065 0.000 2.210 170 R HA 0.420 4.761 4.340 0.002 0.000 0.338 170 R C -1.229 175.022 176.300 -0.081 0.000 1.062 170 R CA -0.389 55.561 56.100 -0.250 0.000 0.902 170 R CB 0.761 30.532 30.300 -0.882 0.000 1.050 170 R HN 0.367 nan 8.270 nan 0.000 0.461 171 V N 3.084 123.009 119.914 0.018 0.000 2.370 171 V HA 0.203 4.324 4.120 0.002 0.000 0.279 171 V C 0.021 176.094 176.094 -0.035 0.000 1.029 171 V CA -0.393 61.907 62.300 -0.001 0.000 0.870 171 V CB 1.767 33.587 31.823 -0.006 0.000 0.984 171 V HN 0.742 nan 8.190 nan 0.000 0.451 172 S N 3.816 119.491 115.700 -0.042 0.000 2.554 172 S HA 0.696 5.167 4.470 0.002 0.000 0.278 172 S C -0.191 174.337 174.600 -0.120 0.000 1.242 172 S CA -0.574 57.553 58.200 -0.121 0.000 1.051 172 S CB 1.716 64.878 63.200 -0.062 0.000 0.986 172 S HN 0.780 nan 8.310 nan 0.000 0.502 173 V N 0.212 120.005 119.914 -0.202 0.000 2.864 173 V HA 0.977 5.098 4.120 0.002 0.000 0.314 173 V C -0.225 175.887 176.094 0.030 0.000 1.073 173 V CA -0.430 61.853 62.300 -0.030 0.000 0.956 173 V CB 1.758 33.489 31.823 -0.153 0.000 1.023 173 V HN 0.758 nan 8.190 nan 0.000 0.435 174 T N 0.992 115.654 114.554 0.180 0.000 2.853 174 T HA 0.777 5.128 4.350 0.002 0.000 0.311 174 T C -0.352 174.565 174.700 0.361 0.000 1.307 174 T CA 0.613 62.814 62.100 0.169 0.000 1.019 174 T CB 1.116 69.944 68.868 -0.066 0.000 1.264 174 T HN 2.824 nan 8.240 nan 0.000 0.497 175 G N 0.716 109.715 108.800 0.332 0.000 3.055 175 G HA2 0.409 4.370 3.960 0.002 0.000 0.686 175 G HA3 0.409 4.370 3.960 0.002 0.000 0.686 175 G C 0.762 175.940 174.900 0.464 0.000 1.087 175 G CA 0.347 45.630 45.100 0.305 0.000 0.779 175 G HN 2.103 nan 8.290 nan 0.000 0.599 176 G N -0.105 108.887 108.800 0.320 0.000 2.341 176 G HA2 -0.058 3.903 3.960 0.002 0.000 0.292 176 G HA3 -0.058 3.903 3.960 0.002 0.000 0.292 176 G C 0.449 175.655 174.900 0.510 0.000 1.021 176 G CA 0.954 46.271 45.100 0.361 0.000 0.905 176 G HN 1.505 nan 8.290 nan 0.000 0.508 177 L N 0.679 122.159 121.223 0.429 0.000 2.295 177 L HA 0.720 5.061 4.340 0.002 0.000 0.285 177 L C 0.648 177.720 176.870 0.336 0.000 1.035 177 L CA -0.118 54.954 54.840 0.386 0.000 0.806 177 L CB 1.811 44.127 42.059 0.429 0.000 1.214 177 L HN 0.465 nan 8.230 nan 0.000 0.426 178 S N 0.974 116.783 115.700 0.181 0.000 2.671 178 S HA 0.378 4.849 4.470 0.002 0.000 0.277 178 S C 0.563 174.999 174.600 -0.273 0.000 1.165 178 S CA -0.813 57.442 58.200 0.093 0.000 0.822 178 S CB 1.519 64.774 63.200 0.091 0.000 1.150 178 S HN 0.133 nan 8.310 nan 0.000 0.479 179 V N 1.541 121.290 119.914 -0.274 0.000 2.278 179 V HA -0.218 3.903 4.120 0.002 0.000 0.251 179 V C 1.977 177.932 176.094 -0.232 0.000 1.062 179 V CA 2.645 64.734 62.300 -0.353 0.000 1.038 179 V CB -0.933 30.792 31.823 -0.164 0.000 0.646 179 V HN 0.888 nan 8.190 nan 0.000 0.447 180 D N -0.121 120.212 120.400 -0.112 0.000 2.178 180 D HA -0.103 4.538 4.640 0.002 0.000 0.202 180 D C 2.243 178.521 176.300 -0.036 0.000 0.974 180 D CA 1.803 55.769 54.000 -0.057 0.000 0.841 180 D CB -0.330 40.462 40.800 -0.013 0.000 0.953 180 D HN 0.666 nan 8.370 nan 0.000 0.478 181 T N -1.699 112.845 114.554 -0.018 0.000 3.081 181 T HA 0.113 4.464 4.350 0.002 0.000 0.255 181 T C 2.188 176.926 174.700 0.063 0.000 1.113 181 T CA -0.071 62.067 62.100 0.063 0.000 1.082 181 T CB -0.302 68.680 68.868 0.192 0.000 0.939 181 T HN 0.060 nan 8.240 nan 0.000 0.506 182 L N 1.518 122.683 121.223 -0.097 0.000 2.079 182 L HA -0.126 4.215 4.340 0.002 0.000 0.210 182 L C 2.861 179.794 176.870 0.105 0.000 1.081 182 L CA 1.829 56.604 54.840 -0.107 0.000 0.752 182 L CB -0.544 41.272 42.059 -0.405 0.000 0.896 182 L HN 0.467 nan 8.230 nan 0.000 0.433 183 K N 0.489 120.883 120.400 -0.009 0.000 2.281 183 K HA -0.167 4.154 4.320 0.002 0.000 0.203 183 K C 1.797 178.385 176.600 -0.019 0.000 1.046 183 K CA 1.275 57.534 56.287 -0.047 0.000 0.938 183 K CB -0.426 32.032 32.500 -0.070 0.000 0.737 183 K HN 0.342 nan 8.250 nan 0.000 0.458 184 L N -0.028 121.198 121.223 0.004 0.000 2.450 184 L HA -0.042 4.299 4.340 0.002 0.000 0.224 184 L C 1.125 177.859 176.870 -0.227 0.000 1.149 184 L CA 0.852 55.618 54.840 -0.122 0.000 0.816 184 L CB -0.307 41.636 42.059 -0.193 0.000 0.932 184 L HN 0.142 nan 8.230 nan 0.000 0.449 185 F N -0.732 119.251 119.950 0.055 0.000 2.653 185 F HA 0.162 4.690 4.527 0.001 0.000 0.304 185 F C 1.295 177.178 175.800 0.138 0.000 1.092 185 F CA -0.571 57.538 58.000 0.182 0.000 1.279 185 F CB 0.139 39.410 39.000 0.451 0.000 1.044 185 F HN -0.019 nan 8.300 nan 0.000 0.564 186 E N 0.492 120.701 120.200 0.016 0.000 2.502 186 E HA 0.215 4.566 4.350 0.002 0.000 0.261 186 E C 1.376 177.922 176.600 -0.090 0.000 0.974 186 E CA 1.004 57.250 56.400 -0.257 0.000 0.936 186 E CB 0.325 29.863 29.700 -0.270 0.000 0.926 186 E HN 0.503 nan 8.360 nan 0.000 0.459 187 G N 2.559 111.285 108.800 -0.123 0.000 2.184 187 G HA2 -0.261 3.700 3.960 0.002 0.000 0.264 187 G HA3 -0.261 3.700 3.960 0.002 0.000 0.264 187 G C -0.015 174.978 174.900 0.156 0.000 0.975 187 G CA 0.259 45.370 45.100 0.017 0.000 0.642 187 G HN 0.480 nan 8.290 nan 0.000 0.536 188 V N 0.676 120.772 119.914 0.304 0.000 2.435 188 V HA 0.482 4.603 4.120 0.002 0.000 0.290 188 V C 0.451 176.796 176.094 0.417 0.000 1.030 188 V CA -0.166 62.330 62.300 0.326 0.000 0.881 188 V CB 1.827 33.858 31.823 0.348 0.000 0.983 188 V HN 0.230 nan 8.190 nan 0.000 0.445 189 D N 3.641 124.187 120.400 0.244 0.000 3.032 189 D HA 0.098 4.739 4.640 0.002 0.000 0.241 189 D C 0.202 176.515 176.300 0.022 0.000 1.196 189 D CA 0.050 54.152 54.000 0.169 0.000 0.927 189 D CB -0.131 40.742 40.800 0.123 0.000 1.129 189 D HN 0.296 nan 8.370 nan 0.000 0.458 190 V N 2.425 122.283 119.914 -0.093 0.000 2.599 190 V HA -0.096 4.025 4.120 0.002 0.000 0.300 190 V C 1.362 177.212 176.094 -0.406 0.000 1.034 190 V CA 0.042 62.110 62.300 -0.386 0.000 1.115 190 V CB 0.426 31.706 31.823 -0.906 0.000 0.934 190 V HN 0.315 nan 8.190 nan 0.000 0.485 191 F N 3.967 123.668 119.950 -0.414 0.000 2.219 191 F HA 0.118 4.647 4.527 0.003 0.000 0.294 191 F C 1.057 176.655 175.800 -0.337 0.000 1.086 191 F CA 1.040 58.856 58.000 -0.308 0.000 1.330 191 F CB 0.409 39.281 39.000 -0.214 0.000 1.047 191 F HN 0.503 nan 8.300 nan 0.000 0.495 192 T N 0.558 114.764 114.554 -0.581 0.000 2.952 192 T HA 0.371 4.722 4.350 0.002 0.000 0.305 192 T C -1.545 172.782 174.700 -0.622 0.000 1.064 192 T CA -0.304 61.446 62.100 -0.583 0.000 1.008 192 T CB 1.383 70.009 68.868 -0.404 0.000 1.078 192 T HN -0.169 nan 8.240 nan 0.000 0.459 193 F N 2.511 122.295 119.950 -0.278 0.000 2.415 193 F HA 0.572 5.101 4.527 0.003 0.000 0.348 193 F C 0.392 176.067 175.800 -0.209 0.000 1.119 193 F CA -1.077 56.792 58.000 -0.219 0.000 1.069 193 F CB 0.812 39.767 39.000 -0.075 0.000 1.124 193 F HN 0.324 nan 8.300 nan 0.000 0.472 194 I N 3.874 124.446 120.570 0.003 0.000 2.330 194 I HA 0.575 4.746 4.170 0.002 0.000 0.289 194 I C -0.003 176.081 176.117 -0.054 0.000 1.001 194 I CA -0.472 60.795 61.300 -0.055 0.000 1.193 194 I CB 0.957 38.935 38.000 -0.036 0.000 1.345 194 I HN 0.666 nan 8.210 nan 0.000 0.461 195 A N 4.467 127.184 122.820 -0.172 0.000 2.313 195 A HA 0.966 5.287 4.320 0.002 0.000 0.323 195 A C 0.213 177.739 177.584 -0.097 0.000 1.133 195 A CA -0.108 51.838 52.037 -0.152 0.000 0.847 195 A CB 1.521 20.304 19.000 -0.362 0.000 1.308 195 A HN 0.783 nan 8.150 nan 0.000 0.475 196 G N -0.715 108.057 108.800 -0.048 0.000 3.190 196 G HA2 0.284 4.245 3.960 0.002 0.000 0.191 196 G HA3 0.284 4.245 3.960 0.002 0.000 0.191 196 G C 0.651 175.540 174.900 -0.018 0.000 1.523 196 G CA -0.155 44.925 45.100 -0.035 0.000 0.842 196 G HN 0.575 nan 8.290 nan 0.000 0.782 197 R N 0.570 121.062 120.500 -0.013 0.000 2.193 197 R HA 0.011 4.352 4.340 0.002 0.000 0.229 197 R C 2.523 178.838 176.300 0.026 0.000 1.110 197 R CA 1.019 57.123 56.100 0.007 0.000 0.988 197 R CB -0.361 29.936 30.300 -0.005 0.000 0.871 197 R HN 0.422 nan 8.270 nan 0.000 0.458 198 G N 1.980 110.800 108.800 0.034 0.000 2.469 198 G HA2 -0.259 3.702 3.960 0.002 0.000 0.220 198 G HA3 -0.259 3.702 3.960 0.002 0.000 0.220 198 G C 1.484 176.413 174.900 0.049 0.000 1.136 198 G CA 1.239 46.372 45.100 0.055 0.000 0.759 198 G HN 0.474 nan 8.290 nan 0.000 0.562 199 I N -1.519 119.062 120.570 0.019 0.000 2.628 199 I HA 0.105 4.276 4.170 0.002 0.000 0.255 199 I C 2.640 178.764 176.117 0.012 0.000 1.119 199 I CA 1.544 62.848 61.300 0.008 0.000 1.448 199 I CB -0.688 37.285 38.000 -0.046 0.000 1.133 199 I HN 0.079 nan 8.210 nan 0.000 0.438 200 T N -1.592 112.972 114.554 0.017 0.000 2.995 200 T HA 0.058 4.409 4.350 0.002 0.000 0.269 200 T C 1.346 176.075 174.700 0.050 0.000 1.091 200 T CA 0.989 63.112 62.100 0.039 0.000 1.128 200 T CB -0.394 68.521 68.868 0.078 0.000 0.891 200 T HN 0.540 nan 8.240 nan 0.000 0.492 201 E N 0.884 121.112 120.200 0.047 0.000 2.501 201 E HA 0.487 4.838 4.350 0.002 0.000 0.201 201 E C 0.715 177.337 176.600 0.037 0.000 1.016 201 E CA -0.402 56.025 56.400 0.045 0.000 0.920 201 E CB 0.518 30.245 29.700 0.046 0.000 1.023 201 E HN 0.647 nan 8.360 nan 0.000 0.474 202 A N 2.094 124.935 122.820 0.036 0.000 2.448 202 A HA -0.023 4.298 4.320 0.002 0.000 0.239 202 A C 1.422 179.023 177.584 0.029 0.000 1.080 202 A CA -0.031 52.027 52.037 0.034 0.000 0.779 202 A CB 0.358 19.380 19.000 0.038 0.000 1.026 202 A HN 0.244 nan 8.150 nan 0.000 0.499 203 K N 0.099 120.516 120.400 0.027 0.000 2.147 203 K HA -0.138 4.183 4.320 0.002 0.000 0.205 203 K C 0.242 176.854 176.600 0.021 0.000 1.049 203 K CA 1.704 58.004 56.287 0.023 0.000 0.936 203 K CB -0.097 32.416 32.500 0.021 0.000 0.722 203 K HN 0.507 nan 8.250 nan 0.000 0.446 204 N N 0.795 119.508 118.700 0.022 0.000 2.664 204 N HA 0.245 4.986 4.740 0.002 0.000 0.257 204 N C -2.488 173.035 175.510 0.021 0.000 1.108 204 N CA -2.468 50.594 53.050 0.020 0.000 0.822 204 N CB 1.913 40.411 38.487 0.019 0.000 1.199 204 N HN -0.224 nan 8.380 nan 0.000 0.529 205 P HA -0.092 nan 4.420 nan 0.000 0.215 205 P C 1.039 178.345 177.300 0.009 0.000 1.157 205 P CA 1.525 64.634 63.100 0.015 0.000 0.868 205 P CB 0.263 31.971 31.700 0.014 0.000 0.788 206 A N -0.181 122.644 122.820 0.008 0.000 1.917 206 A HA -0.146 4.175 4.320 0.002 0.000 0.219 206 A C 2.502 180.093 177.584 0.012 0.000 1.182 206 A CA 2.278 54.318 52.037 0.005 0.000 0.633 206 A CB -1.924 17.082 19.000 0.009 0.000 0.819 206 A HN 0.302 nan 8.150 nan 0.000 0.448 207 G N -0.989 107.822 108.800 0.018 0.000 2.422 207 G HA2 0.088 4.049 3.960 0.002 0.000 0.218 207 G HA3 0.088 4.049 3.960 0.002 0.000 0.218 207 G C 1.681 176.603 174.900 0.036 0.000 1.140 207 G CA 1.285 46.399 45.100 0.024 0.000 0.775 207 G HN 0.792 nan 8.290 nan 0.000 0.545 208 A N 1.193 124.037 122.820 0.040 0.000 1.898 208 A HA 0.345 4.666 4.320 0.002 0.000 0.216 208 A C 2.801 180.436 177.584 0.086 0.000 1.181 208 A CA 2.036 54.112 52.037 0.064 0.000 0.620 208 A CB -0.738 18.297 19.000 0.058 0.000 0.819 208 A HN 0.680 nan 8.150 nan 0.000 0.442 209 A N -0.237 122.605 122.820 0.037 0.000 1.877 209 A HA -0.184 4.137 4.320 0.002 0.000 0.216 209 A C 2.267 179.885 177.584 0.055 0.000 1.186 209 A CA 1.774 53.816 52.037 0.010 0.000 0.620 209 A CB -0.526 18.445 19.000 -0.048 0.000 0.822 209 A HN 0.534 nan 8.150 nan 0.000 0.443 210 R N -0.475 120.050 120.500 0.042 0.000 2.081 210 R HA -0.109 4.232 4.340 0.002 0.000 0.235 210 R C 2.271 178.612 176.300 0.069 0.000 1.131 210 R CA 1.397 57.524 56.100 0.045 0.000 0.960 210 R CB -0.376 29.941 30.300 0.028 0.000 0.856 210 R HN 0.457 nan 8.270 nan 0.000 0.436 211 A N -0.008 122.858 122.820 0.076 0.000 1.969 211 A HA -0.170 4.151 4.320 0.002 0.000 0.218 211 A C 1.965 179.599 177.584 0.082 0.000 1.169 211 A CA 1.051 53.125 52.037 0.063 0.000 0.635 211 A CB -0.659 18.371 19.000 0.049 0.000 0.810 211 A HN 0.520 nan 8.150 nan 0.000 0.445 212 F N 0.226 120.157 119.950 -0.032 0.000 2.146 212 F HA -0.106 4.422 4.527 0.001 0.000 0.298 212 F C 2.236 178.001 175.800 -0.058 0.000 1.096 212 F CA 1.929 59.895 58.000 -0.056 0.000 1.275 212 F CB 0.115 39.078 39.000 -0.062 0.000 1.008 212 F HN 0.158 nan 8.300 nan 0.000 0.480 213 K N 0.810 121.368 120.400 0.263 0.000 2.097 213 K HA -0.159 4.162 4.320 0.002 0.000 0.205 213 K C 1.526 178.181 176.600 0.091 0.000 1.050 213 K CA 1.888 58.267 56.287 0.154 0.000 0.938 213 K CB -0.557 31.993 32.500 0.084 0.000 0.718 213 K HN 0.179 nan 8.250 nan 0.000 0.442 214 D N 0.095 120.534 120.400 0.065 0.000 2.144 214 D HA -0.147 4.494 4.640 0.002 0.000 0.199 214 D C 1.735 178.053 176.300 0.031 0.000 0.984 214 D CA 1.046 55.071 54.000 0.042 0.000 0.834 214 D CB -0.094 40.722 40.800 0.027 0.000 0.955 214 D HN 0.305 nan 8.370 nan 0.000 0.465 215 E N 0.669 120.866 120.200 -0.005 0.000 2.072 215 E HA -0.087 4.264 4.350 0.002 0.000 0.191 215 E C 2.136 178.764 176.600 0.048 0.000 0.985 215 E CA 0.574 56.950 56.400 -0.040 0.000 0.801 215 E CB -0.339 29.266 29.700 -0.158 0.000 0.750 215 E HN 0.263 nan 8.360 nan 0.000 0.452 216 I N 0.575 121.193 120.570 0.081 0.000 2.118 216 I HA -0.353 3.818 4.170 0.002 0.000 0.241 216 I C 2.531 178.849 176.117 0.335 0.000 1.070 216 I CA 1.793 63.260 61.300 0.277 0.000 1.327 216 I CB -0.356 37.719 38.000 0.126 0.000 1.034 216 I HN 0.134 nan 8.210 nan 0.000 0.405 217 K N 0.958 121.463 120.400 0.176 0.000 2.103 217 K HA -0.236 4.085 4.320 0.002 0.000 0.207 217 K C 2.356 179.030 176.600 0.124 0.000 1.048 217 K CA 1.445 57.819 56.287 0.144 0.000 0.930 217 K CB -0.117 32.434 32.500 0.085 0.000 0.716 217 K HN 0.130 nan 8.250 nan 0.000 0.444 218 R N 0.422 120.970 120.500 0.081 0.000 2.066 218 R HA -0.064 4.277 4.340 0.002 0.000 0.232 218 R C 2.159 178.451 176.300 -0.014 0.000 1.131 218 R CA 1.744 57.858 56.100 0.023 0.000 0.955 218 R CB -0.197 30.098 30.300 -0.008 0.000 0.851 218 R HN 0.252 nan 8.270 nan 0.000 0.432 219 I N -1.060 119.489 120.570 -0.034 0.000 2.500 219 I HA -0.205 3.966 4.170 0.002 0.000 0.252 219 I C 1.612 177.505 176.117 -0.373 0.000 1.142 219 I CA 0.809 61.931 61.300 -0.298 0.000 1.451 219 I CB -0.119 37.523 38.000 -0.596 0.000 1.093 219 I HN 0.347 nan 8.210 nan 0.000 0.430 220 W N 0.853 122.167 121.300 0.024 0.000 2.993 220 W HA 0.336 4.997 4.660 0.002 0.000 0.290 220 W C 1.117 177.654 176.519 0.031 0.000 1.203 220 W CA 0.046 57.415 57.345 0.040 0.000 1.582 220 W CB 0.122 29.620 29.460 0.063 0.000 1.033 220 W HN -0.055 nan 8.180 nan 0.000 0.594 221 G N 0.000 108.918 108.800 0.197 0.000 5.446 221 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 221 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 221 G CA 0.000 45.177 45.100 0.129 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925