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 2rc2_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.646 174.700 -0.091 0.000 1.109 3 T CA 0.000 62.064 62.100 -0.059 0.000 1.349 3 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 4 L N 2.878 124.025 121.223 -0.127 0.000 2.514 4 L HA 0.346 5.024 4.340 0.565 0.000 0.280 4 L C 0.207 176.892 176.870 -0.309 0.000 1.223 4 L CA 0.293 54.995 54.840 -0.229 0.000 0.864 4 L CB 0.398 42.266 42.059 -0.318 0.000 1.118 4 L HN 0.513 nan 8.230 nan 0.000 0.494 5 V N 3.521 123.239 119.914 -0.326 0.000 2.417 5 V HA 0.338 4.797 4.120 0.565 0.000 0.291 5 V C -0.448 175.390 176.094 -0.426 0.000 1.024 5 V CA -0.750 61.365 62.300 -0.307 0.000 0.861 5 V CB 1.281 33.006 31.823 -0.163 0.000 0.985 5 V HN 0.553 nan 8.190 nan 0.000 0.436 6 H N 3.492 122.334 119.070 -0.381 0.000 2.685 6 H HA 0.454 5.346 4.556 0.560 0.000 0.307 6 H C -0.579 174.369 175.328 -0.634 0.000 1.017 6 H CA -0.469 55.103 56.048 -0.793 0.000 1.237 6 H CB 1.783 30.656 29.762 -1.482 0.000 1.409 6 H HN 0.384 nan 8.280 nan 0.000 0.488 7 V N 2.551 122.340 119.914 -0.209 0.000 2.432 7 V HA 0.335 4.794 4.120 0.565 0.000 0.275 7 V C 0.909 177.026 176.094 0.039 0.000 1.043 7 V CA -0.973 61.263 62.300 -0.107 0.000 0.925 7 V CB 1.055 32.855 31.823 -0.037 0.000 0.985 7 V HN 0.875 nan 8.190 nan 0.000 0.466 8 A N 4.091 126.851 122.820 -0.099 0.000 2.520 8 A HA 0.432 5.090 4.320 0.565 0.000 0.245 8 A C 0.515 178.128 177.584 0.048 0.000 1.072 8 A CA 0.326 52.340 52.037 -0.038 0.000 0.761 8 A CB 0.245 19.078 19.000 -0.280 0.000 1.004 8 A HN 0.869 nan 8.150 nan 0.000 0.499 9 S N 2.591 118.339 115.700 0.079 0.000 2.756 9 S HA 0.438 5.247 4.470 0.565 0.000 0.303 9 S C -0.475 174.190 174.600 0.107 0.000 1.135 9 S CA -0.607 57.646 58.200 0.088 0.000 1.066 9 S CB 0.503 63.759 63.200 0.094 0.000 1.008 9 S HN 0.740 nan 8.310 nan 0.000 0.482 10 V N 5.036 125.027 119.914 0.128 0.000 2.599 10 V HA 0.067 4.526 4.120 0.565 0.000 0.300 10 V C 0.543 176.768 176.094 0.217 0.000 1.034 10 V CA -0.024 62.395 62.300 0.197 0.000 1.115 10 V CB -0.067 31.877 31.823 0.201 0.000 0.934 10 V HN 0.830 nan 8.190 nan 0.000 0.485 11 E N 3.444 123.836 120.200 0.320 0.000 2.529 11 E HA -0.025 4.664 4.350 0.565 0.000 0.259 11 E C 0.316 177.010 176.600 0.156 0.000 0.966 11 E CA 0.254 56.826 56.400 0.286 0.000 0.937 11 E CB 0.140 30.125 29.700 0.475 0.000 0.923 11 E HN 0.543 nan 8.360 nan 0.000 0.468 12 K N 2.070 122.529 120.400 0.099 0.000 2.437 12 K HA 0.011 4.670 4.320 0.565 0.000 0.277 12 K C 0.925 177.513 176.600 -0.020 0.000 1.073 12 K CA 1.003 57.318 56.287 0.046 0.000 1.105 12 K CB -0.259 32.264 32.500 0.038 0.000 0.881 12 K HN 0.709 nan 8.250 nan 0.000 0.475 13 G N 3.450 112.249 108.800 -0.003 0.000 2.184 13 G HA2 -0.257 4.042 3.960 0.565 0.000 0.264 13 G HA3 -0.257 4.042 3.960 0.565 0.000 0.264 13 G C -0.084 174.769 174.900 -0.079 0.000 0.975 13 G CA 0.008 45.085 45.100 -0.038 0.000 0.642 13 G HN 0.577 nan 8.290 nan 0.000 0.536 14 R N 0.690 121.143 120.500 -0.078 0.000 2.531 14 R HA 0.707 5.386 4.340 0.565 0.000 0.273 14 R C 0.619 176.988 176.300 0.115 0.000 1.070 14 R CA 0.554 56.558 56.100 -0.161 0.000 1.112 14 R CB 1.346 31.427 30.300 -0.365 0.000 1.049 14 R HN 0.767 nan 8.270 nan 0.000 0.508 15 S N -0.103 115.644 115.700 0.077 0.000 2.840 15 S HA 0.157 4.966 4.470 0.565 0.000 0.307 15 S C 0.738 175.431 174.600 0.155 0.000 1.180 15 S CA -0.802 57.539 58.200 0.235 0.000 0.846 15 S CB 0.451 63.738 63.200 0.145 0.000 1.233 15 S HN 0.649 nan 8.310 nan 0.000 0.548 16 Y N 2.164 122.352 120.300 -0.187 0.000 2.102 16 Y HA -0.266 4.623 4.550 0.564 0.000 0.280 16 Y C 2.513 178.344 175.900 -0.115 0.000 1.178 16 Y CA 2.758 60.545 58.100 -0.521 0.000 1.146 16 Y CB -0.554 37.693 38.460 -0.355 0.000 0.968 16 Y HN 0.899 nan 8.280 nan 0.000 0.504 17 E N -0.940 119.235 120.200 -0.043 0.000 2.110 17 E HA -0.226 4.463 4.350 0.565 0.000 0.193 17 E C 1.626 178.121 176.600 -0.175 0.000 0.988 17 E CA 1.484 57.815 56.400 -0.116 0.000 0.804 17 E CB -0.583 29.110 29.700 -0.010 0.000 0.745 17 E HN 0.566 nan 8.360 nan 0.000 0.458 18 D N 0.507 120.779 120.400 -0.213 0.000 2.117 18 D HA -0.130 4.849 4.640 0.565 0.000 0.197 18 D C 1.814 177.941 176.300 -0.288 0.000 0.987 18 D CA 1.171 54.980 54.000 -0.318 0.000 0.829 18 D CB -0.251 40.120 40.800 -0.715 0.000 0.961 18 D HN 0.262 nan 8.370 nan 0.000 0.460 19 F N 0.878 120.783 119.950 -0.074 0.000 2.259 19 F HA -0.072 4.794 4.527 0.566 0.000 0.298 19 F C 2.644 178.077 175.800 -0.612 0.000 1.088 19 F CA 0.429 58.316 58.000 -0.188 0.000 1.358 19 F CB -0.425 38.649 39.000 0.123 0.000 1.040 19 F HN -0.145 nan 8.300 nan 0.000 0.505 20 Q N 1.152 120.716 119.800 -0.393 0.000 2.124 20 Q HA -0.175 4.503 4.340 0.565 0.000 0.202 20 Q C 1.918 177.726 176.000 -0.319 0.000 0.977 20 Q CA 1.722 57.242 55.803 -0.472 0.000 0.850 20 Q CB -0.202 28.280 28.738 -0.426 0.000 0.901 20 Q HN 0.278 nan 8.270 nan 0.000 0.429 21 K N -0.923 119.317 120.400 -0.268 0.000 2.057 21 K HA -0.089 4.569 4.320 0.565 0.000 0.207 21 K C 1.962 178.293 176.600 -0.449 0.000 1.049 21 K CA 1.410 57.572 56.287 -0.208 0.000 0.931 21 K CB -0.036 32.435 32.500 -0.049 0.000 0.714 21 K HN 0.091 nan 8.250 nan 0.000 0.440 22 V N 0.612 120.070 119.914 -0.761 0.000 2.307 22 V HA -0.268 4.191 4.120 0.565 0.000 0.245 22 V C 2.040 177.811 176.094 -0.540 0.000 1.045 22 V CA 1.674 63.390 62.300 -0.974 0.000 1.024 22 V CB -0.645 30.620 31.823 -0.930 0.000 0.651 22 V HN 0.267 nan 8.190 nan 0.000 0.449 23 Y N 1.835 121.739 120.300 -0.661 0.000 2.069 23 Y HA -0.328 4.560 4.550 0.564 0.000 0.278 23 Y C 2.370 178.076 175.900 -0.324 0.000 1.175 23 Y CA 2.293 60.053 58.100 -0.567 0.000 1.134 23 Y CB -0.713 37.262 38.460 -0.809 0.000 0.965 23 Y HN 0.351 nan 8.280 nan 0.000 0.498 24 N N -0.292 118.422 118.700 0.023 0.000 2.120 24 N HA -0.197 4.882 4.740 0.565 0.000 0.188 24 N C 1.979 177.465 175.510 -0.039 0.000 1.024 24 N CA 0.793 53.873 53.050 0.050 0.000 0.852 24 N CB -0.334 38.178 38.487 0.042 0.000 1.003 24 N HN 0.488 nan 8.380 nan 0.000 0.424 25 A N 1.404 124.182 122.820 -0.070 0.000 1.902 25 A HA -0.102 4.557 4.320 0.565 0.000 0.217 25 A C 2.121 179.652 177.584 -0.088 0.000 1.181 25 A CA 0.999 53.024 52.037 -0.021 0.000 0.623 25 A CB -0.586 18.497 19.000 0.138 0.000 0.818 25 A HN 0.176 nan 8.150 nan 0.000 0.443 26 I N -0.234 120.244 120.570 -0.153 0.000 2.179 26 I HA -0.279 4.229 4.170 0.565 0.000 0.242 26 I C 2.959 179.046 176.117 -0.050 0.000 1.088 26 I CA 1.121 62.367 61.300 -0.090 0.000 1.357 26 I CB -0.341 37.547 38.000 -0.186 0.000 1.051 26 I HN 0.351 nan 8.210 nan 0.000 0.409 27 A N 0.780 123.485 122.820 -0.192 0.000 1.930 27 A HA -0.129 4.530 4.320 0.565 0.000 0.217 27 A C 2.294 179.871 177.584 -0.011 0.000 1.175 27 A CA 1.329 53.282 52.037 -0.140 0.000 0.627 27 A CB -0.781 18.108 19.000 -0.186 0.000 0.815 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 L N -0.836 120.382 121.223 -0.007 0.000 2.093 28 L HA -0.150 4.529 4.340 0.565 0.000 0.208 28 L C 2.607 179.489 176.870 0.020 0.000 1.085 28 L CA 1.767 56.615 54.840 0.013 0.000 0.755 28 L CB -0.306 41.754 42.059 0.003 0.000 0.904 28 L HN 0.414 nan 8.230 nan 0.000 0.435 29 K N 0.405 120.804 120.400 -0.002 0.000 2.155 29 K HA -0.120 4.539 4.320 0.565 0.000 0.203 29 K C 2.155 178.881 176.600 0.211 0.000 1.052 29 K CA 0.839 57.103 56.287 -0.038 0.000 0.948 29 K CB 0.053 32.321 32.500 -0.388 0.000 0.728 29 K HN 0.226 nan 8.250 nan 0.000 0.448 30 L N 0.588 122.003 121.223 0.320 0.000 2.042 30 L HA -0.195 4.484 4.340 0.565 0.000 0.210 30 L C 2.808 179.790 176.870 0.188 0.000 1.076 30 L CA 1.366 56.367 54.840 0.268 0.000 0.749 30 L CB -0.375 41.745 42.059 0.102 0.000 0.893 30 L HN 0.248 nan 8.230 nan 0.000 0.432 31 R N 0.263 120.839 120.500 0.127 0.000 2.075 31 R HA -0.221 4.457 4.340 0.565 0.000 0.232 31 R C 2.200 178.569 176.300 0.115 0.000 1.126 31 R CA 1.833 57.997 56.100 0.107 0.000 0.963 31 R CB -0.088 30.259 30.300 0.077 0.000 0.858 31 R HN 0.389 nan 8.270 nan 0.000 0.435 32 E N 0.350 120.611 120.200 0.102 0.000 2.047 32 E HA -0.152 4.537 4.350 0.565 0.000 0.191 32 E C -0.075 176.597 176.600 0.119 0.000 0.987 32 E CA 1.408 57.859 56.400 0.084 0.000 0.799 32 E CB 0.083 29.805 29.700 0.035 0.000 0.752 32 E HN 0.236 nan 8.360 nan 0.000 0.449 33 D N 1.596 122.104 120.400 0.179 0.000 2.994 33 D HA -0.036 4.943 4.640 0.565 0.000 0.240 33 D C 0.041 176.504 176.300 0.272 0.000 1.195 33 D CA 0.152 54.304 54.000 0.253 0.000 0.957 33 D CB 0.262 41.287 40.800 0.374 0.000 1.105 33 D HN 0.364 nan 8.370 nan 0.000 0.477 34 D N -0.589 119.914 120.400 0.172 0.000 2.317 34 D HA -0.165 4.814 4.640 0.565 0.000 0.211 34 D C 1.307 177.601 176.300 -0.010 0.000 0.966 34 D CA 0.454 54.544 54.000 0.151 0.000 0.876 34 D CB 0.109 41.029 40.800 0.199 0.000 0.927 34 D HN 0.300 nan 8.370 nan 0.000 0.519 35 E N -0.852 119.238 120.200 -0.184 0.000 2.274 35 E HA -0.109 4.580 4.350 0.565 0.000 0.194 35 E C 0.014 176.324 176.600 -0.484 0.000 0.996 35 E CA -0.222 55.749 56.400 -0.715 0.000 0.840 35 E CB -0.128 29.302 29.700 -0.449 0.000 0.772 35 E HN 0.288 nan 8.360 nan 0.000 0.491 36 Y N 1.935 122.044 120.300 -0.318 0.000 2.811 36 Y HA -0.145 4.742 4.550 0.563 0.000 0.334 36 Y C 0.166 175.879 175.900 -0.312 0.000 1.247 36 Y CA 0.585 58.464 58.100 -0.369 0.000 1.526 36 Y CB 0.244 38.240 38.460 -0.773 0.000 1.284 36 Y HN 0.024 nan 8.280 nan 0.000 0.586 37 D N 5.113 124.910 120.400 -1.005 0.000 2.737 37 D HA -0.292 4.686 4.640 0.565 0.000 0.238 37 D C -0.446 175.668 176.300 -0.310 0.000 1.157 37 D CA 1.357 54.909 54.000 -0.746 0.000 0.694 37 D CB -1.357 38.884 40.800 -0.933 0.000 1.021 37 D HN 0.838 nan 8.370 nan 0.000 0.420 38 N N 0.536 119.106 118.700 -0.217 0.000 2.725 38 N HA -0.298 4.781 4.740 0.565 0.000 0.251 38 N C 0.043 175.632 175.510 0.132 0.000 1.031 38 N CA 1.376 54.416 53.050 -0.017 0.000 0.720 38 N CB -1.433 37.064 38.487 0.016 0.000 0.930 38 N HN 0.678 nan 8.380 nan 0.000 0.543 39 Y N -3.463 116.805 120.300 -0.053 0.000 4.668 39 Y HA -0.303 4.585 4.550 0.565 0.000 0.234 39 Y C 1.672 177.571 175.900 -0.002 0.000 1.056 39 Y CA 0.888 58.983 58.100 -0.008 0.000 2.025 39 Y CB -2.123 36.341 38.460 0.005 0.000 1.613 39 Y HN 0.404 nan 8.280 nan 0.000 0.653 40 I N -0.158 120.441 120.570 0.049 0.000 2.315 40 I HA -0.015 4.494 4.170 0.565 0.000 0.248 40 I C 1.797 177.957 176.117 0.073 0.000 1.117 40 I CA 1.352 62.679 61.300 0.046 0.000 1.404 40 I CB -0.514 37.487 38.000 0.000 0.000 1.071 40 I HN 0.549 nan 8.210 nan 0.000 0.419 41 G N -0.351 108.489 108.800 0.067 0.000 2.796 41 G HA2 -0.301 3.998 3.960 0.565 0.000 0.571 41 G HA3 -0.301 3.998 3.960 0.565 0.000 0.571 41 G C -0.196 174.787 174.900 0.139 0.000 1.370 41 G CA -0.237 44.940 45.100 0.127 0.000 0.856 41 G HN 0.173 nan 8.290 nan 0.000 0.538 42 Y N 1.621 121.934 120.300 0.021 0.000 2.490 42 Y HA 0.238 5.126 4.550 0.563 0.000 0.281 42 Y C 2.725 178.470 175.900 -0.257 0.000 1.174 42 Y CA 1.387 59.334 58.100 -0.256 0.000 1.295 42 Y CB 0.133 38.127 38.460 -0.777 0.000 1.062 42 Y HN 0.784 nan 8.280 nan 0.000 0.522 43 G N 1.479 110.272 108.800 -0.010 0.000 2.480 43 G HA2 -0.239 4.060 3.960 0.565 0.000 0.216 43 G HA3 -0.239 4.060 3.960 0.565 0.000 0.216 43 G C -0.579 174.326 174.900 0.007 0.000 1.200 43 G CA 0.868 45.950 45.100 -0.030 0.000 0.782 43 G HN 0.263 nan 8.290 nan 0.000 0.554 44 P HA -0.076 nan 4.420 nan 0.000 0.215 44 P C 2.135 179.484 177.300 0.081 0.000 1.153 44 P CA 0.843 63.986 63.100 0.072 0.000 0.853 44 P CB -0.160 31.588 31.700 0.080 0.000 0.788 45 V N -0.697 119.267 119.914 0.084 0.000 2.515 45 V HA -0.188 4.271 4.120 0.565 0.000 0.250 45 V C 2.070 178.170 176.094 0.011 0.000 1.058 45 V CA 1.556 63.896 62.300 0.067 0.000 1.064 45 V CB -1.027 30.857 31.823 0.102 0.000 0.675 45 V HN 0.015 nan 8.190 nan 0.000 0.461 46 L N -1.014 120.190 121.223 -0.032 0.000 2.156 46 L HA -0.091 4.588 4.340 0.565 0.000 0.208 46 L C 2.442 179.352 176.870 0.066 0.000 1.095 46 L CA 1.076 55.888 54.840 -0.048 0.000 0.770 46 L CB -0.516 41.451 42.059 -0.154 0.000 0.914 46 L HN 0.227 nan 8.230 nan 0.000 0.439 47 V N -0.112 119.866 119.914 0.108 0.000 2.295 47 V HA -0.284 4.175 4.120 0.565 0.000 0.246 47 V C 2.647 178.929 176.094 0.313 0.000 1.049 47 V CA 1.793 64.231 62.300 0.229 0.000 1.024 47 V CB -0.643 31.269 31.823 0.148 0.000 0.648 47 V HN 0.447 nan 8.190 nan 0.000 0.447 48 R N -0.315 120.314 120.500 0.216 0.000 2.096 48 R HA -0.182 4.497 4.340 0.565 0.000 0.235 48 R C 2.292 178.630 176.300 0.064 0.000 1.127 48 R CA 1.730 57.958 56.100 0.213 0.000 0.968 48 R CB -0.349 29.993 30.300 0.069 0.000 0.861 48 R HN 0.447 nan 8.270 nan 0.000 0.440 49 L N 0.697 121.912 121.223 -0.013 0.000 2.012 49 L HA -0.098 4.581 4.340 0.565 0.000 0.210 49 L C 2.269 179.132 176.870 -0.011 0.000 1.073 49 L CA 2.253 57.010 54.840 -0.139 0.000 0.748 49 L CB -0.742 41.189 42.059 -0.213 0.000 0.891 49 L HN 0.223 nan 8.230 nan 0.000 0.431 50 A N -0.389 122.523 122.820 0.153 0.000 1.940 50 A HA -0.278 4.381 4.320 0.565 0.000 0.219 50 A C 2.275 180.036 177.584 0.294 0.000 1.176 50 A CA 1.804 53.976 52.037 0.225 0.000 0.631 50 A CB -1.441 17.736 19.000 0.296 0.000 0.814 50 A HN 0.843 nan 8.150 nan 0.000 0.446 51 W N -0.013 121.438 121.300 0.251 0.000 2.379 51 W HA -0.191 4.816 4.660 0.578 0.000 0.307 51 W C 1.821 178.538 176.519 0.330 0.000 1.200 51 W CA 1.678 59.208 57.345 0.309 0.000 1.297 51 W CB -0.685 29.023 29.460 0.414 0.000 1.140 51 W HN 0.576 nan 8.180 nan 0.000 0.507 52 H N 1.052 119.923 119.070 -0.331 0.000 2.423 52 H HA -0.147 4.787 4.556 0.629 0.000 0.297 52 H C 2.222 177.417 175.328 -0.222 0.000 1.075 52 H CA 1.776 57.515 56.048 -0.515 0.000 1.342 52 H CB 0.078 29.614 29.762 -0.377 0.000 1.395 52 H HN 0.299 nan 8.280 nan 0.000 0.530 53 I N -1.466 119.113 120.570 0.015 0.000 2.676 53 I HA -0.058 4.451 4.170 0.565 0.000 0.259 53 I C 1.909 178.102 176.117 0.126 0.000 1.194 53 I CA 1.016 62.366 61.300 0.084 0.000 1.473 53 I CB 0.057 38.126 38.000 0.115 0.000 1.096 53 I HN -0.092 nan 8.210 nan 0.000 0.443 54 S N 1.137 116.909 115.700 0.120 0.000 2.456 54 S HA 0.199 5.008 4.470 0.565 0.000 0.224 54 S C 1.948 176.658 174.600 0.184 0.000 1.035 54 S CA 0.668 58.958 58.200 0.151 0.000 0.940 54 S CB -0.344 62.953 63.200 0.162 0.000 0.799 54 S HN 0.668 nan 8.310 nan 0.000 0.508 55 G N 1.874 110.713 108.800 0.065 0.000 2.848 55 G HA2 -0.061 4.238 3.960 0.565 0.000 0.208 55 G HA3 -0.061 4.238 3.960 0.565 0.000 0.208 55 G C 1.288 176.201 174.900 0.022 0.000 1.152 55 G CA 1.128 46.238 45.100 0.016 0.000 0.789 55 G HN 0.597 nan 8.290 nan 0.000 0.531 56 T N -3.594 110.992 114.554 0.053 0.000 3.113 56 T HA -0.023 4.665 4.350 0.565 0.000 0.256 56 T C 0.899 175.696 174.700 0.162 0.000 1.131 56 T CA -0.612 61.536 62.100 0.081 0.000 1.074 56 T CB -0.092 68.833 68.868 0.095 0.000 0.944 56 T HN 0.205 nan 8.240 nan 0.000 0.516 57 W N 3.063 124.377 121.300 0.023 0.000 2.193 57 W HA 0.384 5.372 4.660 0.546 0.000 0.338 57 W C -0.542 175.970 176.519 -0.012 0.000 1.310 57 W CA -0.468 56.894 57.345 0.028 0.000 1.243 57 W CB 0.323 29.811 29.460 0.047 0.000 1.165 57 W HN 0.021 nan 8.180 nan 0.000 0.566 58 D N 5.062 125.085 120.400 -0.627 0.000 2.471 58 D HA 0.078 5.057 4.640 0.565 0.000 0.245 58 D C 0.990 176.532 176.300 -1.263 0.000 1.116 58 D CA -0.414 53.159 54.000 -0.711 0.000 0.853 58 D CB 1.315 41.940 40.800 -0.293 0.000 1.123 58 D HN 0.590 nan 8.370 nan 0.000 0.540 59 K N 2.657 122.126 120.400 -1.552 0.000 2.281 59 K HA -0.185 4.474 4.320 0.565 0.000 0.203 59 K C 0.695 176.866 176.600 -0.714 0.000 1.046 59 K CA 1.227 56.652 56.287 -1.438 0.000 0.938 59 K CB -0.196 31.695 32.500 -1.015 0.000 0.737 59 K HN 0.419 nan 8.250 nan 0.000 0.458 60 H N 1.318 120.136 119.070 -0.419 0.000 2.423 60 H HA -0.061 4.826 4.556 0.550 0.000 0.297 60 H C 0.781 175.998 175.328 -0.186 0.000 1.075 60 H CA 1.632 57.538 56.048 -0.238 0.000 1.342 60 H CB 0.117 29.762 29.762 -0.195 0.000 1.395 60 H HN 0.678 nan 8.280 nan 0.000 0.530 61 D N -2.341 117.994 120.400 -0.110 0.000 2.516 61 D HA 0.013 4.992 4.640 0.565 0.000 0.241 61 D C 0.052 176.302 176.300 -0.083 0.000 1.246 61 D CA -0.202 53.752 54.000 -0.076 0.000 0.808 61 D CB -0.553 40.218 40.800 -0.049 0.000 1.147 61 D HN 0.082 nan 8.370 nan 0.000 0.527 62 N N 0.765 119.388 118.700 -0.128 0.000 2.725 62 N HA -0.187 4.892 4.740 0.565 0.000 0.249 62 N C -0.637 174.936 175.510 0.105 0.000 1.103 62 N CA 1.299 54.380 53.050 0.051 0.000 0.707 62 N CB -1.717 36.828 38.487 0.098 0.000 1.043 62 N HN 0.606 nan 8.380 nan 0.000 0.553 63 T N -3.190 111.378 114.554 0.022 0.000 2.849 63 T HA 0.639 5.328 4.350 0.565 0.000 0.284 63 T C 1.356 176.172 174.700 0.194 0.000 1.004 63 T CA 0.214 62.377 62.100 0.105 0.000 1.021 63 T CB 1.459 70.352 68.868 0.041 0.000 1.013 63 T HN 1.104 nan 8.240 nan 0.000 0.527 64 G N 0.278 109.214 108.800 0.227 0.000 2.601 64 G HA2 0.321 4.620 3.960 0.565 0.000 0.252 64 G HA3 0.321 4.620 3.960 0.565 0.000 0.252 64 G C 0.409 175.534 174.900 0.374 0.000 1.294 64 G CA 0.100 45.356 45.100 0.260 0.000 0.912 64 G HN 2.792 nan 8.290 nan 0.000 0.574 65 G N -2.953 106.058 108.800 0.352 0.000 2.746 65 G HA2 0.310 4.609 3.960 0.565 0.000 0.685 65 G HA3 0.310 4.609 3.960 0.565 0.000 0.685 65 G C 1.150 176.172 174.900 0.202 0.000 1.350 65 G CA 1.097 46.363 45.100 0.276 0.000 0.837 65 G HN 2.469 nan 8.290 nan 0.000 0.564 66 S N -0.912 114.869 115.700 0.135 0.000 2.447 66 S HA -0.113 4.695 4.470 0.565 0.000 0.233 66 S C 1.900 176.586 174.600 0.143 0.000 1.006 66 S CA 1.857 60.148 58.200 0.151 0.000 0.957 66 S CB -0.310 62.956 63.200 0.110 0.000 0.773 66 S HN 1.373 nan 8.310 nan 0.000 0.507 67 Y N 2.871 123.154 120.300 -0.028 0.000 2.114 67 Y HA -0.056 4.831 4.550 0.560 0.000 0.282 67 Y C 2.392 178.231 175.900 -0.102 0.000 1.165 67 Y CA 1.663 59.691 58.100 -0.119 0.000 1.148 67 Y CB -0.935 37.365 38.460 -0.266 0.000 0.972 67 Y HN 0.356 nan 8.280 nan 0.000 0.504 68 G N -1.488 107.354 108.800 0.068 0.000 2.813 68 G HA2 0.172 4.471 3.960 0.565 0.000 0.209 68 G HA3 0.172 4.471 3.960 0.565 0.000 0.209 68 G C 1.259 176.212 174.900 0.088 0.000 1.150 68 G CA 0.329 45.457 45.100 0.048 0.000 0.785 68 G HN 0.924 nan 8.290 nan 0.000 0.535 69 G N 0.359 109.237 108.800 0.130 0.000 2.249 69 G HA2 -0.318 3.981 3.960 0.565 0.000 0.273 69 G HA3 -0.318 3.981 3.960 0.565 0.000 0.273 69 G C 1.183 176.276 174.900 0.323 0.000 1.036 69 G CA 1.466 46.699 45.100 0.221 0.000 0.824 69 G HN 1.114 nan 8.290 nan 0.000 0.504 70 T N -3.435 111.320 114.554 0.335 0.000 3.072 70 T HA -0.051 4.637 4.350 0.565 0.000 0.266 70 T C 1.786 176.673 174.700 0.310 0.000 1.127 70 T CA 1.348 63.672 62.100 0.373 0.000 1.107 70 T CB -0.139 68.965 68.868 0.394 0.000 0.910 70 T HN 0.687 nan 8.240 nan 0.000 0.513 71 Y N 3.445 123.873 120.300 0.213 0.000 2.315 71 Y HA -0.190 4.693 4.550 0.556 0.000 0.288 71 Y C 2.473 178.388 175.900 0.025 0.000 1.154 71 Y CA 1.483 59.643 58.100 0.100 0.000 1.229 71 Y CB -0.308 38.107 38.460 -0.075 0.000 0.980 71 Y HN 0.303 nan 8.280 nan 0.000 0.540 72 R N -0.974 119.521 120.500 -0.008 0.000 2.285 72 R HA -0.080 4.599 4.340 0.565 0.000 0.213 72 R C -0.492 175.462 176.300 -0.577 0.000 1.068 72 R CA 0.434 56.336 56.100 -0.330 0.000 1.004 72 R CB -0.777 29.420 30.300 -0.172 0.000 0.873 72 R HN 0.185 nan 8.270 nan 0.000 0.467 73 F N 2.564 122.434 119.950 -0.134 0.000 2.385 73 F HA 0.244 5.106 4.527 0.559 0.000 0.336 73 F C 1.548 177.254 175.800 -0.156 0.000 1.100 73 F CA -1.581 56.342 58.000 -0.129 0.000 1.116 73 F CB 1.683 40.662 39.000 -0.035 0.000 1.166 73 F HN -0.122 nan 8.300 nan 0.000 0.511 74 K N 1.555 121.998 120.400 0.072 0.000 2.113 74 K HA -0.251 4.408 4.320 0.565 0.000 0.208 74 K C 1.731 178.368 176.600 0.061 0.000 1.047 74 K CA 1.962 58.259 56.287 0.018 0.000 0.928 74 K CB -0.210 32.295 32.500 0.007 0.000 0.716 74 K HN 0.624 nan 8.250 nan 0.000 0.446 75 K N 1.229 121.670 120.400 0.068 0.000 2.032 75 K HA -0.241 4.417 4.320 0.565 0.000 0.209 75 K C 2.255 178.889 176.600 0.057 0.000 1.048 75 K CA 2.069 58.388 56.287 0.054 0.000 0.927 75 K CB -0.030 32.497 32.500 0.045 0.000 0.712 75 K HN 0.423 nan 8.250 nan 0.000 0.441 76 E N -0.732 119.511 120.200 0.072 0.000 2.076 76 E HA -0.147 4.542 4.350 0.565 0.000 0.190 76 E C 1.849 178.435 176.600 -0.023 0.000 0.979 76 E CA 0.582 57.019 56.400 0.062 0.000 0.807 76 E CB -0.144 29.630 29.700 0.123 0.000 0.761 76 E HN 0.335 nan 8.360 nan 0.000 0.454 77 F N 1.805 121.520 119.950 -0.392 0.000 2.171 77 F HA -0.107 4.758 4.527 0.565 0.000 0.300 77 F C 1.395 177.056 175.800 -0.232 0.000 1.090 77 F CA 1.670 59.298 58.000 -0.620 0.000 1.293 77 F CB -0.021 38.568 39.000 -0.687 0.000 1.013 77 F HN 0.028 nan 8.300 nan 0.000 0.486 78 N N -0.402 118.301 118.700 0.005 0.000 2.336 78 N HA -0.069 5.010 4.740 0.565 0.000 0.189 78 N C -0.299 175.206 175.510 -0.007 0.000 1.113 78 N CA -0.112 52.934 53.050 -0.007 0.000 0.858 78 N CB -0.152 38.363 38.487 0.046 0.000 0.970 78 N HN 0.100 nan 8.380 nan 0.000 0.471 79 D N 1.588 121.990 120.400 0.003 0.000 2.531 79 D HA -0.025 4.954 4.640 0.565 0.000 0.239 79 D C -1.505 174.807 176.300 0.020 0.000 1.144 79 D CA -1.623 52.390 54.000 0.022 0.000 0.869 79 D CB 1.061 41.884 40.800 0.039 0.000 1.160 79 D HN 0.056 nan 8.370 nan 0.000 0.484 80 P HA -0.120 nan 4.420 nan 0.000 0.217 80 P C 1.190 178.522 177.300 0.054 0.000 1.148 80 P CA 0.976 64.094 63.100 0.029 0.000 0.828 80 P CB 0.210 31.928 31.700 0.029 0.000 0.783 81 S N -0.934 114.801 115.700 0.059 0.000 2.442 81 S HA -0.083 4.726 4.470 0.565 0.000 0.236 81 S C 1.337 176.051 174.600 0.189 0.000 1.007 81 S CA 0.979 59.236 58.200 0.094 0.000 0.965 81 S CB -0.737 62.463 63.200 -0.000 0.000 0.773 81 S HN 0.241 nan 8.310 nan 0.000 0.504 82 N N 1.251 120.035 118.700 0.140 0.000 2.235 82 N HA 0.289 5.368 4.740 0.565 0.000 0.209 82 N C -0.012 175.520 175.510 0.037 0.000 1.122 82 N CA -0.021 53.123 53.050 0.157 0.000 0.845 82 N CB 0.164 38.761 38.487 0.183 0.000 1.004 82 N HN 0.293 nan 8.380 nan 0.000 0.499 83 A N -0.064 122.773 122.820 0.028 0.000 2.524 83 A HA 0.455 5.114 4.320 0.565 0.000 0.250 83 A C 1.468 179.040 177.584 -0.019 0.000 1.078 83 A CA 0.831 52.860 52.037 -0.014 0.000 0.761 83 A CB -0.306 18.700 19.000 0.010 0.000 1.012 83 A HN 0.436 nan 8.150 nan 0.000 0.500 84 G N 1.223 109.990 108.800 -0.054 0.000 2.254 84 G HA2 -0.247 4.052 3.960 0.565 0.000 0.225 84 G HA3 -0.247 4.052 3.960 0.565 0.000 0.225 84 G C 0.839 175.718 174.900 -0.035 0.000 1.003 84 G CA 0.331 45.398 45.100 -0.055 0.000 0.622 84 G HN 0.752 nan 8.290 nan 0.000 0.507 85 L N 0.655 121.845 121.223 -0.055 0.000 2.376 85 L HA 0.002 4.681 4.340 0.565 0.000 0.219 85 L C 2.870 179.749 176.870 0.016 0.000 1.133 85 L CA 1.544 56.352 54.840 -0.054 0.000 0.816 85 L CB -0.316 41.672 42.059 -0.119 0.000 0.933 85 L HN 0.308 nan 8.230 nan 0.000 0.449 86 Q N -0.075 119.692 119.800 -0.056 0.000 2.181 86 Q HA -0.190 4.489 4.340 0.565 0.000 0.205 86 Q C 1.938 178.072 176.000 0.223 0.000 0.980 86 Q CA 1.307 57.127 55.803 0.028 0.000 0.862 86 Q CB -0.279 28.393 28.738 -0.111 0.000 0.905 86 Q HN 0.460 nan 8.270 nan 0.000 0.429 87 N N -0.227 118.564 118.700 0.152 0.000 2.120 87 N HA -0.116 4.963 4.740 0.565 0.000 0.188 87 N C 1.786 177.407 175.510 0.184 0.000 1.024 87 N CA 1.522 54.685 53.050 0.188 0.000 0.852 87 N CB -0.458 38.132 38.487 0.172 0.000 1.003 87 N HN 0.424 nan 8.380 nan 0.000 0.424 88 G N 0.206 109.082 108.800 0.127 0.000 2.402 88 G HA2 -0.216 4.083 3.960 0.565 0.000 0.216 88 G HA3 -0.216 4.083 3.960 0.565 0.000 0.216 88 G C 1.402 176.390 174.900 0.147 0.000 1.162 88 G CA 0.088 45.227 45.100 0.064 0.000 0.777 88 G HN 0.260 nan 8.290 nan 0.000 0.539 89 F N 1.547 121.557 119.950 0.099 0.000 2.134 89 F HA 0.020 4.886 4.527 0.565 0.000 0.299 89 F C 2.683 178.605 175.800 0.203 0.000 1.097 89 F CA 1.780 59.912 58.000 0.220 0.000 1.264 89 F CB -0.012 39.277 39.000 0.482 0.000 1.001 89 F HN 0.027 nan 8.300 nan 0.000 0.479 90 K N -0.724 119.852 120.400 0.293 0.000 2.097 90 K HA -0.209 4.450 4.320 0.565 0.000 0.206 90 K C 2.050 178.619 176.600 -0.053 0.000 1.049 90 K CA 1.705 58.067 56.287 0.125 0.000 0.933 90 K CB -0.625 31.988 32.500 0.187 0.000 0.717 90 K HN 0.338 nan 8.250 nan 0.000 0.442 91 F N 1.627 121.415 119.950 -0.271 0.000 2.126 91 F HA -0.168 4.699 4.527 0.566 0.000 0.299 91 F C 1.603 177.204 175.800 -0.331 0.000 1.096 91 F CA 1.398 59.110 58.000 -0.479 0.000 1.255 91 F CB -0.056 38.462 39.000 -0.804 0.000 0.997 91 F HN -0.104 nan 8.300 nan 0.000 0.479 92 L N -0.203 121.009 121.223 -0.018 0.000 2.395 92 L HA -0.075 4.603 4.340 0.565 0.000 0.218 92 L C 2.208 178.941 176.870 -0.227 0.000 1.130 92 L CA 0.603 55.388 54.840 -0.092 0.000 0.826 92 L CB -0.653 41.416 42.059 0.016 0.000 0.941 92 L HN 0.177 nan 8.230 nan 0.000 0.451 93 E N 0.758 120.777 120.200 -0.302 0.000 2.049 93 E HA -0.225 4.464 4.350 0.565 0.000 0.198 93 E C -0.627 175.865 176.600 -0.179 0.000 1.007 93 E CA 1.625 57.866 56.400 -0.265 0.000 0.809 93 E CB -0.913 28.648 29.700 -0.231 0.000 0.749 93 E HN 0.442 nan 8.360 nan 0.000 0.450 94 P HA -0.130 nan 4.420 nan 0.000 0.220 94 P C 1.383 178.582 177.300 -0.169 0.000 1.148 94 P CA 1.050 64.034 63.100 -0.194 0.000 0.803 94 P CB -0.070 31.488 31.700 -0.237 0.000 0.782 95 I N -0.315 120.151 120.570 -0.172 0.000 2.179 95 I HA -0.219 4.290 4.170 0.565 0.000 0.242 95 I C 2.597 178.726 176.117 0.020 0.000 1.088 95 I CA 1.592 62.856 61.300 -0.060 0.000 1.357 95 I CB -1.973 35.957 38.000 -0.117 0.000 1.051 95 I HN 0.124 nan 8.210 nan 0.000 0.409 96 H N 1.181 120.156 119.070 -0.160 0.000 2.387 96 H HA -0.117 4.778 4.556 0.564 0.000 0.299 96 H C 2.137 177.357 175.328 -0.180 0.000 1.090 96 H CA 0.939 56.878 56.048 -0.183 0.000 1.332 96 H CB 0.422 30.062 29.762 -0.202 0.000 1.386 96 H HN 0.126 nan 8.280 nan 0.000 0.516 97 K N 0.554 120.916 120.400 -0.064 0.000 2.097 97 K HA -0.172 4.487 4.320 0.565 0.000 0.206 97 K C 2.010 178.497 176.600 -0.187 0.000 1.049 97 K CA 1.108 57.312 56.287 -0.138 0.000 0.933 97 K CB -0.141 32.278 32.500 -0.135 0.000 0.717 97 K HN 0.536 nan 8.250 nan 0.000 0.442 98 E N -0.338 119.709 120.200 -0.255 0.000 2.152 98 E HA -0.096 4.593 4.350 0.565 0.000 0.192 98 E C -0.310 175.849 176.600 -0.736 0.000 0.983 98 E CA 0.670 56.758 56.400 -0.521 0.000 0.818 98 E CB 0.226 29.511 29.700 -0.691 0.000 0.758 98 E HN 0.110 nan 8.360 nan 0.000 0.467 99 F N 0.542 120.355 119.950 -0.228 0.000 2.471 99 F HA 0.304 5.170 4.527 0.565 0.000 0.318 99 F C -1.921 173.541 175.800 -0.563 0.000 1.308 99 F CA -2.092 55.608 58.000 -0.499 0.000 1.162 99 F CB 1.612 40.157 39.000 -0.759 0.000 1.383 99 F HN -0.013 nan 8.300 nan 0.000 0.552 100 P HA -0.137 nan 4.420 nan 0.000 0.230 100 P C 1.415 178.711 177.300 -0.007 0.000 1.158 100 P CA 1.085 64.132 63.100 -0.089 0.000 0.769 100 P CB -0.071 31.590 31.700 -0.064 0.000 0.807 101 W N -0.352 121.010 121.300 0.104 0.000 2.595 101 W HA 0.173 5.172 4.660 0.566 0.000 0.257 101 W C 0.719 177.307 176.519 0.116 0.000 1.267 101 W CA -0.472 56.923 57.345 0.083 0.000 1.300 101 W CB -1.224 28.264 29.460 0.046 0.000 1.120 101 W HN -0.151 nan 8.180 nan 0.000 0.618 102 I N 3.797 124.178 120.570 -0.316 0.000 2.575 102 I HA 0.034 4.543 4.170 0.565 0.000 0.285 102 I C 1.145 177.273 176.117 0.019 0.000 1.085 102 I CA -0.110 61.076 61.300 -0.189 0.000 1.403 102 I CB 1.146 38.766 38.000 -0.634 0.000 1.409 102 I HN -0.115 nan 8.210 nan 0.000 0.557 103 S N 4.264 120.002 115.700 0.063 0.000 2.600 103 S HA 0.137 4.946 4.470 0.565 0.000 0.265 103 S C 0.974 175.451 174.600 -0.206 0.000 1.325 103 S CA -0.398 57.797 58.200 -0.009 0.000 1.002 103 S CB 1.560 64.740 63.200 -0.034 0.000 0.921 103 S HN 0.725 nan 8.310 nan 0.000 0.554 104 S N 1.772 117.335 115.700 -0.229 0.000 2.355 104 S HA 0.014 4.823 4.470 0.565 0.000 0.222 104 S C 2.153 176.228 174.600 -0.875 0.000 1.031 104 S CA 1.201 59.030 58.200 -0.619 0.000 0.993 104 S CB -1.195 61.795 63.200 -0.349 0.000 0.859 104 S HN 0.951 nan 8.310 nan 0.000 0.453 105 G N 1.683 110.269 108.800 -0.358 0.000 2.418 105 G HA2 -0.230 4.068 3.960 0.565 0.000 0.217 105 G HA3 -0.230 4.068 3.960 0.565 0.000 0.217 105 G C 1.032 175.912 174.900 -0.034 0.000 1.158 105 G CA 1.079 46.105 45.100 -0.122 0.000 0.771 105 G HN 0.369 nan 8.290 nan 0.000 0.545 106 D N -0.060 120.336 120.400 -0.007 0.000 2.117 106 D HA -0.086 4.893 4.640 0.565 0.000 0.197 106 D C 2.370 178.755 176.300 0.141 0.000 0.987 106 D CA 0.495 54.669 54.000 0.290 0.000 0.829 106 D CB -0.321 40.718 40.800 0.398 0.000 0.961 106 D HN 0.230 nan 8.370 nan 0.000 0.460 107 L N 0.034 121.128 121.223 -0.215 0.000 2.017 107 L HA -0.137 4.542 4.340 0.565 0.000 0.208 107 L C 1.931 178.726 176.870 -0.125 0.000 1.073 107 L CA 1.546 56.185 54.840 -0.335 0.000 0.745 107 L CB -0.659 41.005 42.059 -0.658 0.000 0.894 107 L HN -0.105 nan 8.230 nan 0.000 0.432 108 F N -0.066 119.869 119.950 -0.024 0.000 2.134 108 F HA -0.157 4.710 4.527 0.566 0.000 0.299 108 F C 2.910 178.731 175.800 0.035 0.000 1.097 108 F CA 1.154 59.157 58.000 0.005 0.000 1.264 108 F CB -1.868 37.155 39.000 0.038 0.000 1.001 108 F HN 0.329 nan 8.300 nan 0.000 0.479 109 S N 0.322 116.188 115.700 0.276 0.000 2.368 109 S HA -0.148 4.661 4.470 0.565 0.000 0.224 109 S C 2.008 176.705 174.600 0.162 0.000 1.029 109 S CA 0.938 59.300 58.200 0.270 0.000 0.988 109 S CB -1.069 62.362 63.200 0.385 0.000 0.838 109 S HN 0.265 nan 8.310 nan 0.000 0.462 110 L N 2.875 124.073 121.223 -0.041 0.000 2.131 110 L HA 0.196 4.874 4.340 0.565 0.000 0.210 110 L C 2.403 179.117 176.870 -0.259 0.000 1.092 110 L CA 1.722 56.260 54.840 -0.504 0.000 0.759 110 L CB -1.427 40.119 42.059 -0.855 0.000 0.903 110 L HN 0.396 nan 8.230 nan 0.000 0.435 111 G N -0.943 107.785 108.800 -0.120 0.000 2.440 111 G HA2 -0.256 4.043 3.960 0.565 0.000 0.218 111 G HA3 -0.256 4.043 3.960 0.565 0.000 0.218 111 G C 1.516 176.403 174.900 -0.022 0.000 1.154 111 G CA 0.652 45.705 45.100 -0.078 0.000 0.767 111 G HN 0.580 nan 8.290 nan 0.000 0.552 112 G N 0.258 109.121 108.800 0.105 0.000 2.404 112 G HA2 -0.118 4.180 3.960 0.565 0.000 0.215 112 G HA3 -0.118 4.180 3.960 0.565 0.000 0.215 112 G C 1.793 176.868 174.900 0.292 0.000 1.174 112 G CA 1.154 46.415 45.100 0.268 0.000 0.780 112 G HN 0.317 nan 8.290 nan 0.000 0.537 113 V N 1.124 121.197 119.914 0.264 0.000 2.287 113 V HA -0.208 4.251 4.120 0.565 0.000 0.248 113 V C 3.195 179.361 176.094 0.119 0.000 1.053 113 V CA 2.444 64.898 62.300 0.257 0.000 1.027 113 V CB -0.964 30.995 31.823 0.228 0.000 0.646 113 V HN 0.405 nan 8.190 nan 0.000 0.447 114 T N 0.327 114.843 114.554 -0.064 0.000 2.708 114 T HA -0.177 4.512 4.350 0.565 0.000 0.266 114 T C 2.063 176.636 174.700 -0.213 0.000 1.037 114 T CA 1.650 63.541 62.100 -0.349 0.000 1.146 114 T CB -0.488 67.954 68.868 -0.708 0.000 0.865 114 T HN 0.578 nan 8.240 nan 0.000 0.435 115 A N 1.115 123.855 122.820 -0.133 0.000 1.883 115 A HA -0.078 4.581 4.320 0.565 0.000 0.217 115 A C 2.618 180.161 177.584 -0.068 0.000 1.186 115 A CA 1.601 53.583 52.037 -0.091 0.000 0.624 115 A CB -1.174 17.788 19.000 -0.064 0.000 0.822 115 A HN 0.338 nan 8.150 nan 0.000 0.444 116 V N 0.126 119.987 119.914 -0.089 0.000 2.287 116 V HA -0.355 4.104 4.120 0.565 0.000 0.248 116 V C 2.700 178.654 176.094 -0.234 0.000 1.053 116 V CA 2.409 64.552 62.300 -0.261 0.000 1.027 116 V CB -0.970 30.595 31.823 -0.430 0.000 0.646 116 V HN 0.653 nan 8.190 nan 0.000 0.447 117 Q N -0.808 118.942 119.800 -0.083 0.000 2.079 117 Q HA -0.178 4.500 4.340 0.565 0.000 0.200 117 Q C 2.311 178.340 176.000 0.048 0.000 0.974 117 Q CA 1.220 57.027 55.803 0.007 0.000 0.840 117 Q CB -0.182 28.673 28.738 0.196 0.000 0.898 117 Q HN 0.602 nan 8.270 nan 0.000 0.430 118 E N 0.436 120.660 120.200 0.039 0.000 2.204 118 E HA -0.071 4.618 4.350 0.565 0.000 0.194 118 E C 1.489 178.118 176.600 0.047 0.000 0.989 118 E CA 0.798 57.226 56.400 0.047 0.000 0.824 118 E CB 0.003 29.697 29.700 -0.010 0.000 0.756 118 E HN 0.442 nan 8.360 nan 0.000 0.477 119 M N 0.115 119.733 119.600 0.031 0.000 2.639 119 M HA 0.003 4.822 4.480 0.565 0.000 0.220 119 M C -0.222 176.142 176.300 0.108 0.000 1.155 119 M CA 0.413 55.756 55.300 0.072 0.000 1.003 119 M CB -0.032 32.621 32.600 0.088 0.000 1.725 119 M HN -0.027 nan 8.290 nan 0.000 0.489 120 Q N -1.461 118.388 119.800 0.083 0.000 2.493 120 Q HA -0.126 4.553 4.340 0.565 0.000 0.260 120 Q C 0.478 176.567 176.000 0.147 0.000 0.905 120 Q CA 0.252 56.135 55.803 0.133 0.000 1.140 120 Q CB -2.293 26.549 28.738 0.173 0.000 1.435 120 Q HN 0.734 nan 8.270 nan 0.000 0.581 121 G N 1.154 109.875 108.800 -0.131 0.000 2.553 121 G HA2 0.494 4.793 3.960 0.565 0.000 0.278 121 G HA3 0.494 4.793 3.960 0.565 0.000 0.278 121 G C -2.166 172.330 174.900 -0.672 0.000 1.349 121 G CA -0.719 43.939 45.100 -0.738 0.000 1.037 121 G HN 0.041 nan 8.290 nan 0.000 0.508 122 P HA 0.183 nan 4.420 nan 0.000 0.272 122 P C -0.600 176.565 177.300 -0.225 0.000 1.230 122 P CA -0.456 62.371 63.100 -0.455 0.000 0.788 122 P CB 0.748 32.157 31.700 -0.485 0.000 0.949 123 K N 1.673 122.040 120.400 -0.055 0.000 2.401 123 K HA 0.234 4.892 4.320 0.565 0.000 0.278 123 K C 0.186 176.790 176.600 0.007 0.000 1.018 123 K CA -0.010 56.276 56.287 -0.000 0.000 0.981 123 K CB 0.035 32.550 32.500 0.025 0.000 0.933 123 K HN 0.407 nan 8.250 nan 0.000 0.477 124 I N 5.367 125.980 120.570 0.072 0.000 2.390 124 I HA 0.232 4.741 4.170 0.565 0.000 0.283 124 I C -2.285 173.918 176.117 0.144 0.000 1.016 124 I CA -2.885 58.489 61.300 0.122 0.000 1.151 124 I CB 1.010 39.156 38.000 0.244 0.000 1.293 124 I HN 0.129 nan 8.210 nan 0.000 0.458 125 P HA 0.036 nan 4.420 nan 0.000 0.269 125 P C -1.023 176.346 177.300 0.116 0.000 1.209 125 P CA 0.209 63.328 63.100 0.032 0.000 0.776 125 P CB 0.565 32.227 31.700 -0.063 0.000 0.876 126 W N 3.869 125.108 121.300 -0.103 0.000 2.998 126 W HA 0.458 5.454 4.660 0.560 0.000 0.335 126 W C -1.096 175.315 176.519 -0.181 0.000 1.110 126 W CA -0.613 56.706 57.345 -0.043 0.000 1.230 126 W CB 1.697 31.279 29.460 0.204 0.000 1.405 126 W HN 0.208 nan 8.180 nan 0.000 0.493 127 R N 4.447 124.326 120.500 -1.036 0.000 2.562 127 R HA 0.589 5.267 4.340 0.565 0.000 0.298 127 R C -0.038 175.324 176.300 -1.564 0.000 0.961 127 R CA -0.744 54.675 56.100 -1.134 0.000 0.881 127 R CB 1.245 30.951 30.300 -0.991 0.000 1.159 127 R HN 0.664 nan 8.270 nan 0.000 0.450 128 C N -0.499 118.093 119.300 -1.180 0.000 2.396 128 C HA 0.885 5.684 4.460 0.565 0.000 0.359 128 C C 1.360 176.195 174.990 -0.260 0.000 1.307 128 C CA 0.549 59.064 59.018 -0.838 0.000 2.392 128 C CB 0.474 27.852 27.740 -0.604 0.000 2.245 128 C HN 1.050 nan 8.230 nan 0.000 0.615 129 G N 0.471 109.223 108.800 -0.080 0.000 2.205 129 G HA2 -0.105 4.194 3.960 0.565 0.000 0.180 129 G HA3 -0.105 4.194 3.960 0.565 0.000 0.180 129 G C 0.012 174.854 174.900 -0.097 0.000 1.004 129 G CA -0.299 44.800 45.100 -0.002 0.000 0.670 129 G HN 0.964 nan 8.290 nan 0.000 0.496 130 R N -0.043 120.347 120.500 -0.184 0.000 2.623 130 R HA 0.447 5.126 4.340 0.565 0.000 0.271 130 R C -0.157 175.806 176.300 -0.561 0.000 1.043 130 R CA 0.260 56.063 56.100 -0.495 0.000 1.083 130 R CB 1.094 31.217 30.300 -0.295 0.000 0.974 130 R HN 0.092 nan 8.270 nan 0.000 0.436 131 V N 2.872 122.140 119.914 -1.076 0.000 2.588 131 V HA 0.087 4.546 4.120 0.565 0.000 0.304 131 V C -0.595 175.262 176.094 -0.395 0.000 1.042 131 V CA -0.996 60.992 62.300 -0.519 0.000 0.877 131 V CB 1.954 33.613 31.823 -0.274 0.000 0.996 131 V HN 0.679 nan 8.190 nan 0.000 0.425 132 D N 3.240 123.549 120.400 -0.151 0.000 2.493 132 D HA 0.310 5.289 4.640 0.565 0.000 0.240 132 D C 0.569 176.897 176.300 0.047 0.000 1.142 132 D CA 0.585 54.564 54.000 -0.034 0.000 0.872 132 D CB 0.939 41.748 40.800 0.016 0.000 1.173 132 D HN 0.795 nan 8.370 nan 0.000 0.467 133 T N -0.434 114.194 114.554 0.124 0.000 2.950 133 T HA 0.707 5.396 4.350 0.565 0.000 0.288 133 T C -2.616 172.239 174.700 0.260 0.000 1.035 133 T CA -2.149 60.058 62.100 0.179 0.000 1.028 133 T CB 1.758 70.735 68.868 0.182 0.000 1.109 133 T HN -0.057 nan 8.240 nan 0.000 0.514 134 P HA 0.249 nan 4.420 nan 0.000 0.273 134 P C 0.795 177.992 177.300 -0.171 0.000 1.250 134 P CA -0.450 62.696 63.100 0.075 0.000 0.793 134 P CB 0.467 32.177 31.700 0.016 0.000 1.011 135 E N 0.834 120.617 120.200 -0.695 0.000 2.160 135 E HA -0.264 4.424 4.350 0.565 0.000 0.195 135 E C 1.023 177.323 176.600 -0.500 0.000 0.991 135 E CA 1.514 57.135 56.400 -1.298 0.000 0.810 135 E CB -0.214 28.741 29.700 -1.241 0.000 0.742 135 E HN 0.488 nan 8.360 nan 0.000 0.466 136 D N -0.594 119.651 120.400 -0.258 0.000 2.371 136 D HA -0.123 4.856 4.640 0.565 0.000 0.221 136 D C 1.561 177.835 176.300 -0.044 0.000 0.986 136 D CA 1.344 55.272 54.000 -0.121 0.000 0.899 136 D CB -0.488 40.266 40.800 -0.077 0.000 0.902 136 D HN 0.232 nan 8.370 nan 0.000 0.530 137 T N -3.862 110.684 114.554 -0.014 0.000 3.107 137 T HA 0.061 4.750 4.350 0.565 0.000 0.249 137 T C 0.731 175.495 174.700 0.107 0.000 1.096 137 T CA -0.318 61.828 62.100 0.076 0.000 1.012 137 T CB -0.722 68.231 68.868 0.141 0.000 0.977 137 T HN -0.075 nan 8.240 nan 0.000 0.527 138 T N 5.751 120.350 114.554 0.075 0.000 2.853 138 T HA 0.276 4.965 4.350 0.565 0.000 0.298 138 T C -2.326 172.432 174.700 0.097 0.000 0.978 138 T CA -0.824 61.354 62.100 0.130 0.000 1.152 138 T CB 0.770 69.711 68.868 0.123 0.000 0.914 138 T HN 0.324 nan 8.240 nan 0.000 0.539 139 P HA 0.226 nan 4.420 nan 0.000 0.275 139 P C -0.401 176.938 177.300 0.066 0.000 1.228 139 P CA -0.568 62.583 63.100 0.085 0.000 0.786 139 P CB 0.690 32.449 31.700 0.098 0.000 0.927 140 D N 1.135 121.562 120.400 0.045 0.000 2.378 140 D HA 0.060 5.038 4.640 0.565 0.000 0.238 140 D C 0.554 176.877 176.300 0.038 0.000 1.180 140 D CA 0.328 54.350 54.000 0.036 0.000 0.895 140 D CB 0.073 40.888 40.800 0.024 0.000 1.192 140 D HN 0.340 nan 8.370 nan 0.000 0.438 141 N N -0.274 118.447 118.700 0.035 0.000 2.374 141 N HA 0.260 5.339 4.740 0.565 0.000 0.241 141 N C 1.050 176.580 175.510 0.034 0.000 1.262 141 N CA 0.408 53.478 53.050 0.032 0.000 0.880 141 N CB 0.514 39.019 38.487 0.029 0.000 1.105 141 N HN 0.579 nan 8.380 nan 0.000 0.438 142 G N 0.299 109.120 108.800 0.035 0.000 2.168 142 G HA2 -0.234 4.065 3.960 0.565 0.000 0.197 142 G HA3 -0.234 4.065 3.960 0.565 0.000 0.197 142 G C 0.725 175.674 174.900 0.081 0.000 0.997 142 G CA -0.328 44.804 45.100 0.054 0.000 0.658 142 G HN 0.583 nan 8.290 nan 0.000 0.513 143 R N -0.597 119.942 120.500 0.064 0.000 2.280 143 R HA 0.386 5.064 4.340 0.565 0.000 0.195 143 R C 1.012 177.423 176.300 0.184 0.000 0.935 143 R CA 0.056 56.214 56.100 0.096 0.000 1.033 143 R CB 0.201 30.525 30.300 0.040 0.000 0.964 143 R HN 0.393 nan 8.270 nan 0.000 0.489 144 L N 2.318 123.572 121.223 0.051 0.000 2.379 144 L HA 0.334 5.013 4.340 0.565 0.000 0.269 144 L C -1.965 174.854 176.870 -0.085 0.000 1.084 144 L CA -2.220 52.571 54.840 -0.081 0.000 0.802 144 L CB 0.630 42.430 42.059 -0.432 0.000 1.175 144 L HN -0.129 nan 8.230 nan 0.000 0.448 145 P HA 0.153 nan 4.420 nan 0.000 0.277 145 P C -1.407 175.856 177.300 -0.061 0.000 1.240 145 P CA -0.571 62.217 63.100 -0.520 0.000 0.798 145 P CB 0.877 31.941 31.700 -1.059 0.000 0.979 146 D N 0.797 121.225 120.400 0.046 0.000 2.339 146 D HA 0.256 5.235 4.640 0.565 0.000 0.245 146 D C 0.968 177.251 176.300 -0.029 0.000 1.115 146 D CA -0.247 53.734 54.000 -0.032 0.000 0.917 146 D CB 1.027 41.705 40.800 -0.204 0.000 1.192 146 D HN 0.357 nan 8.370 nan 0.000 0.428 147 A N 1.244 124.074 122.820 0.017 0.000 2.220 147 A HA -0.039 4.620 4.320 0.565 0.000 0.211 147 A C 1.021 178.595 177.584 -0.017 0.000 1.176 147 A CA 0.056 52.080 52.037 -0.022 0.000 0.834 147 A CB 0.094 18.988 19.000 -0.177 0.000 0.868 147 A HN 0.500 nan 8.150 nan 0.000 0.488 148 D N -0.425 119.986 120.400 0.019 0.000 2.325 148 D HA 0.065 5.044 4.640 0.565 0.000 0.225 148 D C 0.339 176.636 176.300 -0.005 0.000 1.096 148 D CA 0.185 54.221 54.000 0.059 0.000 0.844 148 D CB 0.182 41.035 40.800 0.089 0.000 0.925 148 D HN 0.080 nan 8.370 nan 0.000 0.513 149 K N 0.683 121.039 120.400 -0.073 0.000 2.393 149 K HA 0.321 4.980 4.320 0.565 0.000 0.241 149 K C 0.200 176.862 176.600 0.103 0.000 1.055 149 K CA -0.542 55.690 56.287 -0.092 0.000 0.951 149 K CB 0.944 33.129 32.500 -0.525 0.000 1.285 149 K HN 0.130 nan 8.250 nan 0.000 0.500 150 D N -1.578 118.929 120.400 0.179 0.000 2.569 150 D HA 0.337 5.316 4.640 0.565 0.000 0.266 150 D C 0.736 177.216 176.300 0.301 0.000 1.164 150 D CA -0.602 53.533 54.000 0.225 0.000 1.071 150 D CB 0.260 41.172 40.800 0.187 0.000 1.183 150 D HN 0.322 nan 8.370 nan 0.000 0.613 151 A N -0.344 122.641 122.820 0.275 0.000 1.933 151 A HA 0.061 4.720 4.320 0.565 0.000 0.218 151 A C 2.065 179.844 177.584 0.325 0.000 1.175 151 A CA 2.077 54.329 52.037 0.358 0.000 0.628 151 A CB -1.580 17.604 19.000 0.306 0.000 0.814 151 A HN 0.665 nan 8.150 nan 0.000 0.444 152 G N -1.655 107.283 108.800 0.230 0.000 2.422 152 G HA2 -0.274 4.025 3.960 0.565 0.000 0.218 152 G HA3 -0.274 4.025 3.960 0.565 0.000 0.218 152 G C 1.530 176.576 174.900 0.242 0.000 1.146 152 G CA 1.254 46.467 45.100 0.189 0.000 0.769 152 G HN 0.637 nan 8.290 nan 0.000 0.547 153 Y N 1.175 121.585 120.300 0.184 0.000 2.145 153 Y HA -0.131 4.750 4.550 0.551 0.000 0.286 153 Y C 2.783 178.852 175.900 0.281 0.000 1.145 153 Y CA 1.763 59.983 58.100 0.200 0.000 1.148 153 Y CB -0.301 38.256 38.460 0.162 0.000 0.981 153 Y HN 0.032 nan 8.280 nan 0.000 0.507 154 V N 1.282 121.415 119.914 0.366 0.000 2.287 154 V HA -0.334 4.125 4.120 0.565 0.000 0.248 154 V C 2.564 178.934 176.094 0.459 0.000 1.053 154 V CA 2.391 64.932 62.300 0.401 0.000 1.027 154 V CB -0.818 31.275 31.823 0.450 0.000 0.646 154 V HN 0.404 nan 8.190 nan 0.000 0.447 155 R N -0.218 120.530 120.500 0.413 0.000 2.073 155 R HA -0.174 4.505 4.340 0.565 0.000 0.234 155 R C 2.378 178.820 176.300 0.236 0.000 1.134 155 R CA 2.224 58.535 56.100 0.353 0.000 0.952 155 R CB -0.547 29.874 30.300 0.201 0.000 0.850 155 R HN 0.531 nan 8.270 nan 0.000 0.433 156 T N 0.747 115.385 114.554 0.140 0.000 2.746 156 T HA -0.161 4.528 4.350 0.565 0.000 0.267 156 T C 1.329 176.033 174.700 0.006 0.000 1.039 156 T CA 1.474 63.610 62.100 0.061 0.000 1.142 156 T CB -0.404 68.485 68.868 0.034 0.000 0.866 156 T HN 0.299 nan 8.240 nan 0.000 0.444 157 F N 1.220 121.048 119.950 -0.204 0.000 2.065 157 F HA -0.136 4.333 4.527 -0.097 0.000 0.298 157 F C 1.666 177.366 175.800 -0.166 0.000 1.112 157 F CA 1.378 59.191 58.000 -0.313 0.000 1.212 157 F CB -0.490 38.158 39.000 -0.586 0.000 0.975 157 F HN 0.099 nan 8.300 nan 0.000 0.476 158 F N 0.787 120.809 119.950 0.120 0.000 2.502 158 F HA -0.088 4.853 4.527 0.690 0.000 0.298 158 F C 2.358 178.163 175.800 0.007 0.000 1.111 158 F CA 1.032 59.096 58.000 0.107 0.000 1.445 158 F CB -0.771 38.371 39.000 0.236 0.000 1.081 158 F HN 0.085 nan 8.300 nan 0.000 0.558 159 Q N -0.312 119.561 119.800 0.122 0.000 2.181 159 Q HA -0.222 4.457 4.340 0.565 0.000 0.205 159 Q C 2.299 178.271 176.000 -0.047 0.000 0.980 159 Q CA 1.134 56.970 55.803 0.055 0.000 0.862 159 Q CB -0.248 28.516 28.738 0.043 0.000 0.905 159 Q HN 0.349 nan 8.270 nan 0.000 0.429 160 R N 0.529 120.931 120.500 -0.163 0.000 2.148 160 R HA -0.067 4.612 4.340 0.565 0.000 0.227 160 R C 1.319 177.471 176.300 -0.246 0.000 1.103 160 R CA 0.786 56.732 56.100 -0.257 0.000 0.983 160 R CB 0.095 30.182 30.300 -0.355 0.000 0.874 160 R HN 0.263 nan 8.270 nan 0.000 0.451 161 L N 0.601 121.802 121.223 -0.035 0.000 2.653 161 L HA 0.093 4.771 4.340 0.565 0.000 0.231 161 L C 0.207 177.331 176.870 0.423 0.000 1.153 161 L CA -0.192 54.840 54.840 0.320 0.000 0.933 161 L CB -0.157 42.134 42.059 0.388 0.000 1.175 161 L HN 0.233 nan 8.230 nan 0.000 0.473 162 N N 0.986 119.824 118.700 0.230 0.000 2.735 162 N HA -0.195 4.884 4.740 0.565 0.000 0.248 162 N C -0.459 175.169 175.510 0.196 0.000 1.083 162 N CA 0.743 53.914 53.050 0.202 0.000 0.703 162 N CB -0.383 38.270 38.487 0.276 0.000 1.005 162 N HN 0.106 nan 8.380 nan 0.000 0.550 163 M N 0.596 120.331 119.600 0.224 0.000 2.336 163 M HA 0.332 5.151 4.480 0.565 0.000 0.342 163 M C 0.729 177.120 176.300 0.151 0.000 1.128 163 M CA -0.706 54.703 55.300 0.183 0.000 1.016 163 M CB 1.392 34.122 32.600 0.217 0.000 1.665 163 M HN 0.337 nan 8.290 nan 0.000 0.445 164 N N 1.119 119.881 118.700 0.104 0.000 2.476 164 N HA 0.231 5.310 4.740 0.565 0.000 0.287 164 N C 0.122 175.704 175.510 0.120 0.000 1.262 164 N CA -0.340 52.772 53.050 0.103 0.000 0.980 164 N CB 0.390 38.923 38.487 0.077 0.000 1.163 164 N HN 0.357 nan 8.380 nan 0.000 0.592 165 D N -0.404 120.083 120.400 0.145 0.000 2.104 165 D HA -0.097 4.882 4.640 0.565 0.000 0.194 165 D C 1.763 178.182 176.300 0.198 0.000 0.994 165 D CA 1.441 55.594 54.000 0.254 0.000 0.830 165 D CB -0.083 40.826 40.800 0.181 0.000 0.959 165 D HN 0.491 nan 8.370 nan 0.000 0.452 166 R N 0.468 121.046 120.500 0.131 0.000 2.081 166 R HA -0.080 4.599 4.340 0.565 0.000 0.235 166 R C 2.235 178.628 176.300 0.156 0.000 1.131 166 R CA 1.021 57.204 56.100 0.139 0.000 0.960 166 R CB -0.164 30.205 30.300 0.114 0.000 0.856 166 R HN 0.339 nan 8.270 nan 0.000 0.436 167 E N 0.129 120.378 120.200 0.082 0.000 2.072 167 E HA -0.143 4.545 4.350 0.565 0.000 0.191 167 E C 2.061 178.601 176.600 -0.099 0.000 0.985 167 E CA 1.225 57.636 56.400 0.017 0.000 0.801 167 E CB 0.026 29.732 29.700 0.009 0.000 0.750 167 E HN 0.077 nan 8.360 nan 0.000 0.452 168 V N 0.835 120.640 119.914 -0.182 0.000 2.261 168 V HA -0.244 4.215 4.120 0.565 0.000 0.246 168 V C 2.318 178.229 176.094 -0.304 0.000 1.047 168 V CA 1.449 63.459 62.300 -0.483 0.000 1.015 168 V CB -0.373 31.192 31.823 -0.431 0.000 0.642 168 V HN 0.144 nan 8.190 nan 0.000 0.446 169 V N 0.238 120.102 119.914 -0.085 0.000 2.407 169 V HA -0.240 4.219 4.120 0.565 0.000 0.248 169 V C 2.672 178.968 176.094 0.336 0.000 1.055 169 V CA 1.924 64.279 62.300 0.093 0.000 1.049 169 V CB -1.160 30.765 31.823 0.170 0.000 0.662 169 V HN 0.556 nan 8.190 nan 0.000 0.455 170 A N -0.120 122.916 122.820 0.361 0.000 1.877 170 A HA -0.158 4.501 4.320 0.565 0.000 0.216 170 A C 2.223 180.046 177.584 0.398 0.000 1.186 170 A CA 1.800 54.063 52.037 0.376 0.000 0.620 170 A CB -0.585 18.541 19.000 0.210 0.000 0.822 170 A HN 0.484 nan 8.150 nan 0.000 0.443 171 L N -1.847 119.424 121.223 0.079 0.000 2.079 171 L HA -0.194 4.484 4.340 0.565 0.000 0.210 171 L C 2.703 179.508 176.870 -0.109 0.000 1.081 171 L CA 1.642 56.469 54.840 -0.022 0.000 0.752 171 L CB -0.352 41.542 42.059 -0.274 0.000 0.896 171 L HN 0.408 nan 8.230 nan 0.000 0.433 172 M N -0.084 119.344 119.600 -0.286 0.000 2.460 172 M HA -0.052 4.767 4.480 0.565 0.000 0.263 172 M C 1.918 177.608 176.300 -1.017 0.000 1.071 172 M CA 1.129 56.037 55.300 -0.653 0.000 1.096 172 M CB -0.519 31.772 32.600 -0.514 0.000 1.408 172 M HN 0.164 nan 8.290 nan 0.000 0.463 173 G N -0.795 107.700 108.800 -0.509 0.000 2.479 173 G HA2 -0.140 4.158 3.960 0.565 0.000 0.220 173 G HA3 -0.140 4.158 3.960 0.565 0.000 0.220 173 G C 1.514 176.028 174.900 -0.644 0.000 1.115 173 G CA 0.766 45.447 45.100 -0.697 0.000 0.757 173 G HN 0.608 nan 8.290 nan 0.000 0.560 174 A N 0.102 122.667 122.820 -0.426 0.000 2.131 174 A HA -0.073 4.586 4.320 0.565 0.000 0.220 174 A C 1.797 179.207 177.584 -0.291 0.000 1.158 174 A CA 1.156 52.982 52.037 -0.351 0.000 0.665 174 A CB -0.701 18.249 19.000 -0.083 0.000 0.795 174 A HN 0.632 nan 8.150 nan 0.000 0.460 175 H N -0.998 117.704 119.070 -0.613 0.000 2.563 175 H HA 0.168 5.061 4.556 0.561 0.000 0.272 175 H C 2.136 177.294 175.328 -0.283 0.000 1.005 175 H CA 0.008 55.770 56.048 -0.476 0.000 1.171 175 H CB 0.148 29.548 29.762 -0.604 0.000 1.351 175 H HN 0.608 nan 8.280 nan 0.000 0.602 176 A N 0.857 123.533 122.820 -0.241 0.000 2.019 176 A HA -0.043 4.616 4.320 0.565 0.000 0.219 176 A C 1.035 178.559 177.584 -0.101 0.000 1.164 176 A CA 0.564 52.510 52.037 -0.151 0.000 0.644 176 A CB -0.172 18.658 19.000 -0.284 0.000 0.805 176 A HN 0.215 nan 8.150 nan 0.000 0.449 177 L N -1.340 119.817 121.223 -0.111 0.000 2.357 177 L HA 0.554 5.233 4.340 0.565 0.000 0.273 177 L C 1.412 178.279 176.870 -0.005 0.000 1.080 177 L CA 0.089 54.903 54.840 -0.045 0.000 0.803 177 L CB 0.697 42.741 42.059 -0.026 0.000 1.174 177 L HN 0.571 nan 8.230 nan 0.000 0.443 178 G N 2.398 111.206 108.800 0.014 0.000 2.566 178 G HA2 -0.272 4.027 3.960 0.565 0.000 0.280 178 G HA3 -0.272 4.027 3.960 0.565 0.000 0.280 178 G C -0.518 174.361 174.900 -0.035 0.000 1.225 178 G CA 0.541 45.650 45.100 0.015 0.000 0.966 178 G HN 0.992 nan 8.290 nan 0.000 0.560 179 K N -1.856 118.488 120.400 -0.094 0.000 2.615 179 K HA 0.663 5.322 4.320 0.565 0.000 0.291 179 K C -0.447 175.960 176.600 -0.321 0.000 1.017 179 K CA -0.223 55.937 56.287 -0.213 0.000 0.882 179 K CB 1.050 33.381 32.500 -0.282 0.000 1.522 179 K HN 1.306 nan 8.250 nan 0.000 0.412 180 T N -0.808 113.582 114.554 -0.273 0.000 2.909 180 T HA 0.441 5.130 4.350 0.565 0.000 0.286 180 T C -0.727 173.777 174.700 -0.326 0.000 1.002 180 T CA -0.469 61.526 62.100 -0.176 0.000 1.074 180 T CB 0.431 69.298 68.868 -0.002 0.000 0.984 180 T HN 0.606 nan 8.240 nan 0.000 0.495 181 H N 1.640 120.736 119.070 0.043 0.000 2.658 181 H HA 0.423 5.316 4.556 0.562 0.000 0.337 181 H C 0.622 175.966 175.328 0.027 0.000 1.009 181 H CA -0.931 55.129 56.048 0.020 0.000 1.231 181 H CB 1.561 31.323 29.762 0.001 0.000 1.508 181 H HN 0.455 nan 8.280 nan 0.000 0.517 182 L N 2.037 123.321 121.223 0.101 0.000 2.043 182 L HA -0.216 4.462 4.340 0.565 0.000 0.212 182 L C 2.045 178.937 176.870 0.037 0.000 1.075 182 L CA 1.685 56.550 54.840 0.041 0.000 0.752 182 L CB -0.184 41.879 42.059 0.007 0.000 0.891 182 L HN 0.350 nan 8.230 nan 0.000 0.432 183 K N -0.931 119.502 120.400 0.054 0.000 2.288 183 K HA 0.007 4.666 4.320 0.565 0.000 0.201 183 K C 1.806 178.427 176.600 0.035 0.000 1.048 183 K CA 0.950 57.256 56.287 0.031 0.000 0.956 183 K CB -0.655 31.857 32.500 0.020 0.000 0.746 183 K HN 0.534 nan 8.250 nan 0.000 0.461 184 N N 0.005 118.746 118.700 0.068 0.000 2.220 184 N HA -0.026 5.053 4.740 0.565 0.000 0.182 184 N C 1.660 177.223 175.510 0.087 0.000 1.023 184 N CA 1.861 54.952 53.050 0.068 0.000 0.856 184 N CB 0.118 38.660 38.487 0.092 0.000 0.997 184 N HN 0.475 nan 8.380 nan 0.000 0.429 185 S N -2.622 113.148 115.700 0.117 0.000 2.728 185 S HA 0.367 5.176 4.470 0.565 0.000 0.257 185 S C 1.154 175.795 174.600 0.068 0.000 1.060 185 S CA 0.417 58.713 58.200 0.160 0.000 1.126 185 S CB 0.938 64.306 63.200 0.280 0.000 1.099 185 S HN 0.346 nan 8.310 nan 0.000 0.617 186 G N 0.536 109.309 108.800 -0.045 0.000 2.136 186 G HA2 -0.234 4.065 3.960 0.565 0.000 0.242 186 G HA3 -0.234 4.065 3.960 0.565 0.000 0.242 186 G C -0.327 174.242 174.900 -0.553 0.000 0.989 186 G CA 0.416 45.357 45.100 -0.265 0.000 0.682 186 G HN 0.576 nan 8.290 nan 0.000 0.522 187 Y N -0.729 119.577 120.300 0.011 0.000 2.499 187 Y HA 0.719 5.606 4.550 0.562 0.000 0.347 187 Y C 0.099 175.991 175.900 -0.014 0.000 0.987 187 Y CA -1.279 56.819 58.100 -0.003 0.000 1.044 187 Y CB 2.231 40.690 38.460 -0.003 0.000 1.245 187 Y HN 0.146 nan 8.280 nan 0.000 0.461 188 E N 0.856 121.132 120.200 0.126 0.000 2.292 188 E HA 0.708 5.397 4.350 0.565 0.000 0.272 188 E C -0.478 176.139 176.600 0.029 0.000 0.881 188 E CA -0.170 56.254 56.400 0.041 0.000 0.754 188 E CB 1.866 31.575 29.700 0.015 0.000 1.201 188 E HN 0.917 nan 8.360 nan 0.000 0.425 189 G N 3.563 112.344 108.800 -0.031 0.000 2.497 189 G HA2 -0.002 4.297 3.960 0.565 0.000 0.686 189 G HA3 -0.002 4.297 3.960 0.565 0.000 0.686 189 G C -2.870 172.015 174.900 -0.025 0.000 1.288 189 G CA -0.532 44.557 45.100 -0.018 0.000 0.899 189 G HN 0.517 nan 8.290 nan 0.000 0.608 190 P HA 0.387 nan 4.420 nan 0.000 0.274 190 P C 0.964 178.245 177.300 -0.031 0.000 1.246 190 P CA 0.700 63.811 63.100 0.018 0.000 0.795 190 P CB 1.089 32.829 31.700 0.067 0.000 1.006 191 G N 0.369 109.148 108.800 -0.035 0.000 2.549 191 G HA2 0.121 4.420 3.960 0.565 0.000 0.219 191 G HA3 0.121 4.420 3.960 0.565 0.000 0.219 191 G C 1.561 176.439 174.900 -0.035 0.000 1.677 191 G CA 0.548 45.625 45.100 -0.039 0.000 0.929 191 G HN 0.547 nan 8.290 nan 0.000 0.549 192 G N 0.484 109.257 108.800 -0.046 0.000 2.498 192 G HA2 0.195 4.494 3.960 0.565 0.000 0.219 192 G HA3 0.195 4.494 3.960 0.565 0.000 0.219 192 G C 1.472 176.339 174.900 -0.055 0.000 1.119 192 G CA 1.385 46.458 45.100 -0.046 0.000 0.766 192 G HN 0.775 nan 8.290 nan 0.000 0.552 193 A N -0.186 122.586 122.820 -0.079 0.000 2.307 193 A HA 0.755 5.413 4.320 0.565 0.000 0.218 193 A C 1.399 179.016 177.584 0.055 0.000 1.228 193 A CA 0.620 52.605 52.037 -0.087 0.000 0.857 193 A CB -0.148 18.647 19.000 -0.341 0.000 0.897 193 A HN 0.604 nan 8.150 nan 0.000 0.495 194 A N 0.367 123.209 122.820 0.035 0.000 2.425 194 A HA 0.487 5.146 4.320 0.565 0.000 0.242 194 A C 0.145 177.766 177.584 0.061 0.000 1.077 194 A CA -0.125 51.942 52.037 0.049 0.000 0.781 194 A CB 0.100 19.106 19.000 0.009 0.000 1.020 194 A HN 0.362 nan 8.150 nan 0.000 0.494 195 N N -0.131 118.604 118.700 0.059 0.000 2.235 195 N HA 0.339 5.418 4.740 0.565 0.000 0.293 195 N C -0.937 174.601 175.510 0.047 0.000 1.083 195 N CA -0.522 52.562 53.050 0.056 0.000 0.801 195 N CB 1.601 40.123 38.487 0.059 0.000 1.559 195 N HN 0.639 nan 8.380 nan 0.000 0.472 196 N N 0.613 119.348 118.700 0.059 0.000 2.365 196 N HA 0.161 5.240 4.740 0.565 0.000 0.257 196 N C -1.391 174.168 175.510 0.081 0.000 1.287 196 N CA -0.158 52.932 53.050 0.066 0.000 0.882 196 N CB 0.292 38.823 38.487 0.074 0.000 1.250 196 N HN 0.069 nan 8.380 nan 0.000 0.507 197 V N 1.110 121.073 119.914 0.082 0.000 2.540 197 V HA 0.412 4.871 4.120 0.565 0.000 0.302 197 V C -0.867 175.304 176.094 0.129 0.000 1.035 197 V CA -1.006 61.364 62.300 0.116 0.000 0.873 197 V CB 1.648 33.536 31.823 0.108 0.000 0.992 197 V HN 0.208 nan 8.190 nan 0.000 0.428 198 F N 5.378 125.342 119.950 0.023 0.000 2.438 198 F HA 0.552 5.416 4.527 0.561 0.000 0.360 198 F C 0.722 176.628 175.800 0.178 0.000 1.118 198 F CA 0.413 58.407 58.000 -0.010 0.000 1.164 198 F CB 0.620 39.507 39.000 -0.189 0.000 1.131 198 F HN 0.725 nan 8.300 nan 0.000 0.527 199 T N 1.229 115.808 114.554 0.042 0.000 2.696 199 T HA 0.236 4.925 4.350 0.565 0.000 0.291 199 T C 0.149 174.949 174.700 0.167 0.000 1.095 199 T CA -0.850 61.412 62.100 0.272 0.000 1.026 199 T CB 1.225 70.177 68.868 0.141 0.000 1.390 199 T HN 0.462 nan 8.240 nan 0.000 0.513 200 N N -0.413 118.411 118.700 0.208 0.000 2.362 200 N HA 0.030 5.109 4.740 0.565 0.000 0.211 200 N C 0.830 176.324 175.510 -0.027 0.000 1.170 200 N CA -0.064 52.996 53.050 0.017 0.000 0.828 200 N CB -0.104 38.454 38.487 0.119 0.000 1.034 200 N HN 0.834 nan 8.380 nan 0.000 0.475 201 E N -0.166 119.990 120.200 -0.074 0.000 2.265 201 E HA -0.191 4.498 4.350 0.565 0.000 0.196 201 E C 0.956 177.451 176.600 -0.175 0.000 0.996 201 E CA 0.487 56.825 56.400 -0.103 0.000 0.832 201 E CB -0.173 29.471 29.700 -0.094 0.000 0.756 201 E HN 0.412 nan 8.360 nan 0.000 0.491 202 F N 0.426 120.104 119.950 -0.454 0.000 2.095 202 F HA -0.280 4.587 4.527 0.568 0.000 0.298 202 F C 1.443 176.931 175.800 -0.520 0.000 1.104 202 F CA 1.733 59.395 58.000 -0.564 0.000 1.232 202 F CB -0.420 38.078 39.000 -0.838 0.000 0.987 202 F HN 0.076 nan 8.300 nan 0.000 0.475 203 Y N 0.022 120.201 120.300 -0.201 0.000 2.220 203 Y HA -0.110 4.778 4.550 0.563 0.000 0.291 203 Y C 2.363 178.139 175.900 -0.206 0.000 1.129 203 Y CA 1.266 59.218 58.100 -0.246 0.000 1.161 203 Y CB -1.060 37.324 38.460 -0.127 0.000 0.997 203 Y HN 0.035 nan 8.280 nan 0.000 0.522 204 L N -0.090 121.119 121.223 -0.022 0.000 2.012 204 L HA -0.261 4.418 4.340 0.565 0.000 0.210 204 L C 2.059 178.872 176.870 -0.095 0.000 1.073 204 L CA 1.376 56.187 54.840 -0.049 0.000 0.748 204 L CB -0.575 41.457 42.059 -0.045 0.000 0.891 204 L HN 0.234 nan 8.230 nan 0.000 0.431 205 N N 0.065 118.662 118.700 -0.170 0.000 2.120 205 N HA -0.149 4.930 4.740 0.565 0.000 0.188 205 N C 1.947 177.546 175.510 0.149 0.000 1.024 205 N CA 1.160 54.133 53.050 -0.129 0.000 0.852 205 N CB -0.428 37.898 38.487 -0.269 0.000 1.003 205 N HN 0.236 nan 8.380 nan 0.000 0.424 206 L N 0.443 121.626 121.223 -0.068 0.000 2.013 206 L HA -0.162 4.517 4.340 0.565 0.000 0.212 206 L C 2.057 179.000 176.870 0.122 0.000 1.073 206 L CA 1.107 55.910 54.840 -0.062 0.000 0.753 206 L CB -0.344 41.442 42.059 -0.454 0.000 0.890 206 L HN 0.167 nan 8.230 nan 0.000 0.432 207 L N -0.980 120.246 121.223 0.006 0.000 2.209 207 L HA -0.076 4.602 4.340 0.565 0.000 0.207 207 L C 1.814 178.689 176.870 0.009 0.000 1.094 207 L CA 0.599 55.437 54.840 -0.002 0.000 0.790 207 L CB -0.300 41.743 42.059 -0.028 0.000 0.932 207 L HN 0.326 nan 8.230 nan 0.000 0.447 208 N N -1.513 117.180 118.700 -0.012 0.000 2.368 208 N HA 0.043 5.122 4.740 0.565 0.000 0.178 208 N C 0.423 175.851 175.510 -0.136 0.000 1.076 208 N CA 0.270 53.285 53.050 -0.059 0.000 0.889 208 N CB 0.426 38.879 38.487 -0.058 0.000 1.040 208 N HN 0.155 nan 8.380 nan 0.000 0.463 209 E N 1.037 121.080 120.200 -0.262 0.000 2.349 209 E HA 0.051 4.740 4.350 0.565 0.000 0.265 209 E C -0.619 175.600 176.600 -0.635 0.000 1.064 209 E CA -0.142 55.900 56.400 -0.596 0.000 0.886 209 E CB 0.910 29.874 29.700 -1.226 0.000 1.036 209 E HN 0.009 nan 8.360 nan 0.000 0.413 210 D N 1.980 122.089 120.400 -0.485 0.000 2.441 210 D HA 0.112 5.091 4.640 0.565 0.000 0.221 210 D C -1.025 175.147 176.300 -0.213 0.000 1.156 210 D CA -0.366 53.490 54.000 -0.240 0.000 0.896 210 D CB -0.073 40.658 40.800 -0.115 0.000 1.028 210 D HN 0.181 nan 8.370 nan 0.000 0.509 211 W N 4.281 125.679 121.300 0.165 0.000 2.315 211 W HA 0.346 5.349 4.660 0.571 0.000 0.316 211 W C 0.586 177.305 176.519 0.333 0.000 1.211 211 W CA -0.860 56.640 57.345 0.259 0.000 1.201 211 W CB 0.986 30.621 29.460 0.291 0.000 1.184 211 W HN -0.087 nan 8.180 nan 0.000 0.544 212 K N 3.899 124.620 120.400 0.536 0.000 2.345 212 K HA 0.357 5.016 4.320 0.565 0.000 0.255 212 K C -1.188 175.425 176.600 0.020 0.000 0.934 212 K CA -1.368 55.080 56.287 0.268 0.000 0.801 212 K CB 2.214 34.789 32.500 0.125 0.000 1.137 212 K HN 0.365 nan 8.250 nan 0.000 0.424 213 L N 3.252 124.222 121.223 -0.422 0.000 2.325 213 L HA 0.171 4.850 4.340 0.565 0.000 0.284 213 L C -0.235 176.365 176.870 -0.450 0.000 1.089 213 L CA 0.805 55.064 54.840 -0.969 0.000 0.836 213 L CB -0.038 41.206 42.059 -1.358 0.000 1.184 213 L HN 0.524 nan 8.230 nan 0.000 0.444 214 E N 4.050 124.046 120.200 -0.341 0.000 2.359 214 E HA 0.455 5.144 4.350 0.565 0.000 0.266 214 E C -1.024 175.480 176.600 -0.160 0.000 0.920 214 E CA -1.155 55.137 56.400 -0.179 0.000 0.788 214 E CB 1.959 31.607 29.700 -0.087 0.000 1.279 214 E HN 0.395 nan 8.360 nan 0.000 0.438 215 K N 1.758 122.092 120.400 -0.110 0.000 2.185 215 K HA 0.203 4.862 4.320 0.565 0.000 0.269 215 K C -0.264 176.296 176.600 -0.066 0.000 0.987 215 K CA -0.552 55.681 56.287 -0.090 0.000 0.865 215 K CB 0.805 33.255 32.500 -0.083 0.000 1.090 215 K HN 0.453 nan 8.250 nan 0.000 0.450 216 N N 0.700 119.361 118.700 -0.064 0.000 2.418 216 N HA 0.050 5.128 4.740 0.565 0.000 0.283 216 N C 0.108 175.580 175.510 -0.063 0.000 1.267 216 N CA -0.256 52.763 53.050 -0.052 0.000 0.975 216 N CB 0.367 38.828 38.487 -0.044 0.000 1.167 216 N HN 0.315 nan 8.380 nan 0.000 0.581 217 D N -1.446 118.922 120.400 -0.053 0.000 2.371 217 D HA 0.051 5.030 4.640 0.565 0.000 0.221 217 D C 0.768 177.030 176.300 -0.063 0.000 0.986 217 D CA 0.706 54.676 54.000 -0.049 0.000 0.899 217 D CB -0.315 40.464 40.800 -0.035 0.000 0.902 217 D HN 0.667 nan 8.370 nan 0.000 0.530 218 A N 0.357 123.122 122.820 -0.091 0.000 2.345 218 A HA 0.102 4.761 4.320 0.565 0.000 0.225 218 A C 0.919 178.433 177.584 -0.116 0.000 1.243 218 A CA 0.030 52.002 52.037 -0.109 0.000 0.875 218 A CB -0.252 18.657 19.000 -0.151 0.000 0.929 218 A HN 0.120 nan 8.150 nan 0.000 0.502 219 N N -0.256 118.383 118.700 -0.101 0.000 2.776 219 N HA -0.136 4.943 4.740 0.565 0.000 0.250 219 N C -1.111 174.333 175.510 -0.110 0.000 1.112 219 N CA 0.950 53.946 53.050 -0.091 0.000 0.733 219 N CB -1.702 36.743 38.487 -0.071 0.000 1.097 219 N HN 0.555 nan 8.380 nan 0.000 0.558 220 N N 0.909 119.516 118.700 -0.154 0.000 2.417 220 N HA 0.226 5.305 4.740 0.565 0.000 0.300 220 N C -0.514 174.940 175.510 -0.094 0.000 1.102 220 N CA -0.329 52.622 53.050 -0.164 0.000 0.886 220 N CB 0.900 39.157 38.487 -0.383 0.000 1.203 220 N HN 0.244 nan 8.380 nan 0.000 0.496 221 E N 1.007 121.180 120.200 -0.046 0.000 2.354 221 E HA 0.130 4.819 4.350 0.565 0.000 0.269 221 E C -0.135 176.474 176.600 0.016 0.000 1.036 221 E CA -0.171 56.180 56.400 -0.081 0.000 0.876 221 E CB 0.851 30.459 29.700 -0.152 0.000 1.009 221 E HN 0.502 nan 8.360 nan 0.000 0.416 222 Q N 1.449 121.193 119.800 -0.093 0.000 2.534 222 Q HA 0.389 5.068 4.340 0.565 0.000 0.290 222 Q C -1.541 174.337 176.000 -0.204 0.000 0.991 222 Q CA -1.041 54.743 55.803 -0.031 0.000 0.783 222 Q CB 0.932 29.772 28.738 0.171 0.000 1.470 222 Q HN 0.407 nan 8.270 nan 0.000 0.406 223 W N 1.372 122.624 121.300 -0.079 0.000 2.361 223 W HA 0.460 5.456 4.660 0.560 0.000 0.309 223 W C -0.742 175.894 176.519 0.194 0.000 1.122 223 W CA 0.186 57.491 57.345 -0.066 0.000 1.208 223 W CB 1.283 30.516 29.460 -0.378 0.000 1.246 223 W HN 0.453 nan 8.180 nan 0.000 0.490 224 D N 1.334 122.032 120.400 0.497 0.000 2.457 224 D HA 0.421 5.400 4.640 0.565 0.000 0.240 224 D C -0.480 176.072 176.300 0.419 0.000 1.041 224 D CA -0.510 53.763 54.000 0.454 0.000 0.861 224 D CB 2.058 42.980 40.800 0.203 0.000 1.394 224 D HN 0.232 nan 8.370 nan 0.000 0.473 225 S N -0.218 115.612 115.700 0.216 0.000 2.607 225 S HA 0.370 5.179 4.470 0.565 0.000 0.303 225 S C 0.765 175.330 174.600 -0.058 0.000 1.086 225 S CA -0.727 57.423 58.200 -0.084 0.000 0.995 225 S CB 2.443 65.353 63.200 -0.483 0.000 1.084 225 S HN 0.279 nan 8.310 nan 0.000 0.507 226 K N 0.961 121.307 120.400 -0.089 0.000 2.211 226 K HA -0.035 4.624 4.320 0.565 0.000 0.204 226 K C 1.727 178.260 176.600 -0.112 0.000 1.047 226 K CA 1.410 57.650 56.287 -0.078 0.000 0.935 226 K CB -0.333 32.125 32.500 -0.070 0.000 0.728 226 K HN 0.564 nan 8.250 nan 0.000 0.452 227 S N -0.346 115.261 115.700 -0.155 0.000 2.555 227 S HA -0.004 4.805 4.470 0.565 0.000 0.230 227 S C 1.209 175.578 174.600 -0.385 0.000 0.978 227 S CA 0.876 58.924 58.200 -0.253 0.000 0.934 227 S CB 0.179 63.227 63.200 -0.254 0.000 0.766 227 S HN 0.627 nan 8.310 nan 0.000 0.533 228 G N 0.127 108.780 108.800 -0.246 0.000 2.131 228 G HA2 -0.239 4.060 3.960 0.565 0.000 0.223 228 G HA3 -0.239 4.060 3.960 0.565 0.000 0.223 228 G C -0.190 174.621 174.900 -0.149 0.000 0.990 228 G CA -0.278 44.706 45.100 -0.193 0.000 0.671 228 G HN 0.438 nan 8.290 nan 0.000 0.521 229 Y N -0.260 120.075 120.300 0.059 0.000 2.354 229 Y HA 0.765 5.654 4.550 0.565 0.000 0.322 229 Y C 0.689 176.796 175.900 0.345 0.000 1.253 229 Y CA -0.446 57.759 58.100 0.175 0.000 1.272 229 Y CB 1.233 39.816 38.460 0.205 0.000 1.255 229 Y HN 0.430 nan 8.280 nan 0.000 0.500 230 M N 1.220 121.132 119.600 0.521 0.000 2.593 230 M HA 0.785 5.604 4.480 0.565 0.000 0.290 230 M C -1.699 174.698 176.300 0.161 0.000 1.244 230 M CA -0.894 54.639 55.300 0.389 0.000 0.857 230 M CB 2.278 35.004 32.600 0.211 0.000 1.738 230 M HN 0.302 nan 8.290 nan 0.000 0.461 231 M N 2.415 121.995 119.600 -0.033 0.000 2.446 231 M HA 0.558 5.376 4.480 0.565 0.000 0.294 231 M C -1.250 175.037 176.300 -0.022 0.000 1.158 231 M CA -0.482 54.719 55.300 -0.164 0.000 0.899 231 M CB 2.167 34.434 32.600 -0.555 0.000 1.687 231 M HN 0.906 nan 8.290 nan 0.000 0.455 232 L N 3.165 124.352 121.223 -0.061 0.000 2.464 232 L HA 0.156 4.834 4.340 0.565 0.000 0.264 232 L C -1.263 175.654 176.870 0.078 0.000 1.199 232 L CA -1.335 53.431 54.840 -0.123 0.000 0.818 232 L CB 0.059 41.971 42.059 -0.245 0.000 1.102 232 L HN 0.451 nan 8.230 nan 0.000 0.473 233 P HA -0.182 nan 4.420 nan 0.000 0.216 233 P C 1.457 178.873 177.300 0.193 0.000 1.150 233 P CA 1.616 64.872 63.100 0.260 0.000 0.843 233 P CB -0.042 31.774 31.700 0.193 0.000 0.787 234 T N -3.833 110.794 114.554 0.122 0.000 2.867 234 T HA -0.134 4.554 4.350 0.565 0.000 0.268 234 T C 1.438 176.218 174.700 0.133 0.000 1.057 234 T CA 1.254 63.444 62.100 0.151 0.000 1.136 234 T CB -0.991 67.978 68.868 0.167 0.000 0.874 234 T HN 0.041 nan 8.240 nan 0.000 0.466 235 D N 0.475 120.953 120.400 0.131 0.000 2.097 235 D HA -0.075 4.904 4.640 0.565 0.000 0.195 235 D C 1.719 177.988 176.300 -0.051 0.000 0.989 235 D CA 1.154 55.244 54.000 0.150 0.000 0.827 235 D CB -0.572 40.344 40.800 0.193 0.000 0.966 235 D HN 0.462 nan 8.370 nan 0.000 0.456 236 Y N 1.832 121.970 120.300 -0.269 0.000 2.333 236 Y HA -0.222 4.665 4.550 0.562 0.000 0.290 236 Y C 2.443 178.169 175.900 -0.289 0.000 1.144 236 Y CA 1.524 59.319 58.100 -0.507 0.000 1.228 236 Y CB -0.165 37.755 38.460 -0.900 0.000 0.985 236 Y HN -0.039 nan 8.280 nan 0.000 0.542 237 S N -0.383 115.318 115.700 0.001 0.000 2.442 237 S HA -0.191 4.618 4.470 0.565 0.000 0.236 237 S C 1.793 176.418 174.600 0.041 0.000 1.007 237 S CA 1.358 59.595 58.200 0.061 0.000 0.965 237 S CB -0.954 62.356 63.200 0.183 0.000 0.773 237 S HN 0.555 nan 8.310 nan 0.000 0.504 238 L N 1.001 122.190 121.223 -0.057 0.000 2.362 238 L HA 0.123 4.802 4.340 0.565 0.000 0.219 238 L C 2.257 179.086 176.870 -0.068 0.000 1.134 238 L CA 1.086 55.902 54.840 -0.039 0.000 0.807 238 L CB -0.690 41.298 42.059 -0.117 0.000 0.927 238 L HN 0.555 nan 8.230 nan 0.000 0.447 239 I N -5.054 115.353 120.570 -0.273 0.000 4.057 239 I HA 0.031 4.540 4.170 0.565 0.000 0.334 239 I C 1.919 177.873 176.117 -0.272 0.000 1.308 239 I CA 0.205 61.319 61.300 -0.311 0.000 1.125 239 I CB 0.037 37.754 38.000 -0.472 0.000 1.034 239 I HN 0.105 nan 8.210 nan 0.000 0.401 240 Q N 1.318 120.984 119.800 -0.223 0.000 2.250 240 Q HA 0.051 4.730 4.340 0.565 0.000 0.200 240 Q C 0.554 176.542 176.000 -0.020 0.000 0.941 240 Q CA 0.623 56.364 55.803 -0.102 0.000 0.872 240 Q CB 0.258 28.983 28.738 -0.023 0.000 0.965 240 Q HN 0.524 nan 8.270 nan 0.000 0.480 241 D N 0.925 121.340 120.400 0.026 0.000 2.277 241 D HA 0.037 5.016 4.640 0.565 0.000 0.249 241 D C -1.796 174.495 176.300 -0.016 0.000 1.134 241 D CA -2.032 51.973 54.000 0.008 0.000 0.863 241 D CB 1.678 42.483 40.800 0.007 0.000 1.143 241 D HN -0.066 nan 8.370 nan 0.000 0.458 242 P HA -0.103 nan 4.420 nan 0.000 0.221 242 P C 0.860 178.133 177.300 -0.044 0.000 1.150 242 P CA 0.944 64.021 63.100 -0.039 0.000 0.800 242 P CB 0.536 32.213 31.700 -0.039 0.000 0.787 243 K N -1.209 119.139 120.400 -0.086 0.000 2.076 243 K HA -0.094 4.565 4.320 0.565 0.000 0.204 243 K C 2.340 178.941 176.600 0.002 0.000 1.051 243 K CA 1.140 57.375 56.287 -0.088 0.000 0.949 243 K CB -0.538 31.863 32.500 -0.166 0.000 0.726 243 K HN 0.077 nan 8.250 nan 0.000 0.443 244 Y N 1.254 121.539 120.300 -0.025 0.000 2.224 244 Y HA -0.168 4.718 4.550 0.561 0.000 0.289 244 Y C 2.189 178.058 175.900 -0.052 0.000 1.146 244 Y CA 0.344 58.430 58.100 -0.023 0.000 1.182 244 Y CB -0.731 37.727 38.460 -0.002 0.000 0.983 244 Y HN -0.002 nan 8.280 nan 0.000 0.524 245 L N 0.200 121.479 121.223 0.094 0.000 2.042 245 L HA -0.210 4.469 4.340 0.565 0.000 0.210 245 L C 2.512 179.363 176.870 -0.032 0.000 1.076 245 L CA 2.259 57.099 54.840 -0.000 0.000 0.749 245 L CB -1.101 40.937 42.059 -0.036 0.000 0.893 245 L HN 0.273 nan 8.230 nan 0.000 0.432 246 S N -0.829 114.850 115.700 -0.035 0.000 2.382 246 S HA -0.178 4.630 4.470 0.565 0.000 0.228 246 S C 2.022 176.547 174.600 -0.125 0.000 1.027 246 S CA 1.571 59.729 58.200 -0.069 0.000 0.991 246 S CB -1.017 62.147 63.200 -0.061 0.000 0.823 246 S HN 0.536 nan 8.310 nan 0.000 0.469 247 I N 1.321 121.814 120.570 -0.128 0.000 2.353 247 I HA -0.074 4.434 4.170 0.565 0.000 0.248 247 I C 2.462 178.347 176.117 -0.386 0.000 1.119 247 I CA 0.639 61.761 61.300 -0.297 0.000 1.417 247 I CB -0.528 37.351 38.000 -0.203 0.000 1.078 247 I HN 0.171 nan 8.210 nan 0.000 0.421 248 V N 1.260 121.090 119.914 -0.141 0.000 2.282 248 V HA -0.340 4.119 4.120 0.565 0.000 0.249 248 V C 2.481 178.504 176.094 -0.118 0.000 1.057 248 V CA 2.010 64.284 62.300 -0.043 0.000 1.032 248 V CB -0.737 31.121 31.823 0.058 0.000 0.645 248 V HN 0.403 nan 8.190 nan 0.000 0.447 249 K N -0.395 119.936 120.400 -0.116 0.000 2.097 249 K HA -0.206 4.453 4.320 0.565 0.000 0.206 249 K C 2.158 178.679 176.600 -0.131 0.000 1.049 249 K CA 1.723 57.952 56.287 -0.098 0.000 0.933 249 K CB -0.203 32.249 32.500 -0.080 0.000 0.717 249 K HN 0.584 nan 8.250 nan 0.000 0.442 250 E N -0.190 119.879 120.200 -0.219 0.000 2.031 250 E HA -0.192 4.497 4.350 0.565 0.000 0.193 250 E C 1.880 178.383 176.600 -0.163 0.000 0.994 250 E CA 1.345 57.608 56.400 -0.228 0.000 0.800 250 E CB -0.116 29.369 29.700 -0.360 0.000 0.752 250 E HN 0.309 nan 8.360 nan 0.000 0.447 251 Y N 0.216 120.354 120.300 -0.270 0.000 2.293 251 Y HA -0.028 4.859 4.550 0.562 0.000 0.291 251 Y C 2.257 177.988 175.900 -0.281 0.000 1.137 251 Y CA 0.548 58.409 58.100 -0.397 0.000 1.202 251 Y CB -0.837 36.981 38.460 -1.071 0.000 0.990 251 Y HN 0.037 nan 8.280 nan 0.000 0.537 252 A N -0.049 122.736 122.820 -0.058 0.000 2.070 252 A HA -0.148 4.511 4.320 0.565 0.000 0.220 252 A C 1.771 179.367 177.584 0.019 0.000 1.159 252 A CA 1.595 53.651 52.037 0.030 0.000 0.656 252 A CB -0.427 18.592 19.000 0.032 0.000 0.800 252 A HN 0.434 nan 8.150 nan 0.000 0.453 253 N N -0.610 118.093 118.700 0.006 0.000 2.187 253 N HA 0.049 5.128 4.740 0.565 0.000 0.212 253 N C -0.980 174.546 175.510 0.025 0.000 1.152 253 N CA 0.198 53.253 53.050 0.007 0.000 0.872 253 N CB 0.799 39.279 38.487 -0.012 0.000 1.025 253 N HN 0.331 nan 8.380 nan 0.000 0.514 254 D N 0.567 121.004 120.400 0.062 0.000 2.351 254 D HA 0.124 5.102 4.640 0.565 0.000 0.235 254 D C 0.691 177.068 176.300 0.128 0.000 1.331 254 D CA -0.152 53.896 54.000 0.081 0.000 0.959 254 D CB 0.769 41.623 40.800 0.090 0.000 1.432 254 D HN -0.112 nan 8.370 nan 0.000 0.544 255 Q N 0.967 120.803 119.800 0.061 0.000 2.096 255 Q HA -0.170 4.508 4.340 0.565 0.000 0.204 255 Q C 0.909 176.887 176.000 -0.036 0.000 0.982 255 Q CA 1.630 57.448 55.803 0.025 0.000 0.850 255 Q CB 0.230 28.895 28.738 -0.123 0.000 0.901 255 Q HN 0.438 nan 8.270 nan 0.000 0.422 256 D N 0.498 120.870 120.400 -0.047 0.000 2.117 256 D HA -0.176 4.803 4.640 0.565 0.000 0.198 256 D C 1.797 178.158 176.300 0.102 0.000 0.982 256 D CA 1.124 55.111 54.000 -0.023 0.000 0.828 256 D CB 0.094 40.886 40.800 -0.013 0.000 0.967 256 D HN -0.082 nan 8.370 nan 0.000 0.464 257 K N -0.413 120.073 120.400 0.144 0.000 2.057 257 K HA -0.129 4.529 4.320 0.565 0.000 0.207 257 K C 1.930 178.677 176.600 0.244 0.000 1.049 257 K CA 1.067 57.478 56.287 0.206 0.000 0.931 257 K CB -0.940 31.704 32.500 0.240 0.000 0.714 257 K HN 0.222 nan 8.250 nan 0.000 0.440 258 F N 0.214 120.218 119.950 0.090 0.000 2.095 258 F HA -0.141 4.723 4.527 0.561 0.000 0.298 258 F C 1.649 177.525 175.800 0.128 0.000 1.104 258 F CA 1.360 59.236 58.000 -0.205 0.000 1.232 258 F CB -0.646 38.258 39.000 -0.159 0.000 0.987 258 F HN 0.003 nan 8.300 nan 0.000 0.475 259 F N 1.281 121.036 119.950 -0.325 0.000 2.095 259 F HA -0.164 4.703 4.527 0.567 0.000 0.298 259 F C 2.437 178.119 175.800 -0.197 0.000 1.104 259 F CA 1.716 59.513 58.000 -0.339 0.000 1.232 259 F CB -1.096 37.833 39.000 -0.119 0.000 0.987 259 F HN -0.017 nan 8.300 nan 0.000 0.475 260 K N -0.278 120.182 120.400 0.100 0.000 2.057 260 K HA -0.167 4.492 4.320 0.565 0.000 0.207 260 K C 1.726 178.335 176.600 0.015 0.000 1.049 260 K CA 1.642 57.963 56.287 0.056 0.000 0.931 260 K CB -0.268 32.277 32.500 0.075 0.000 0.714 260 K HN 0.123 nan 8.250 nan 0.000 0.440 261 D N 0.191 120.600 120.400 0.016 0.000 2.149 261 D HA -0.128 4.851 4.640 0.565 0.000 0.201 261 D C 1.582 177.858 176.300 -0.039 0.000 0.972 261 D CA 0.731 54.747 54.000 0.028 0.000 0.835 261 D CB -0.202 40.680 40.800 0.138 0.000 0.966 261 D HN 0.060 nan 8.370 nan 0.000 0.476 262 F N 1.191 120.968 119.950 -0.288 0.000 2.134 262 F HA -0.220 4.646 4.527 0.565 0.000 0.299 262 F C 2.520 178.220 175.800 -0.166 0.000 1.097 262 F CA 1.515 59.345 58.000 -0.282 0.000 1.264 262 F CB -0.272 38.371 39.000 -0.596 0.000 1.001 262 F HN -0.136 nan 8.300 nan 0.000 0.479 263 S N 0.026 115.688 115.700 -0.062 0.000 2.359 263 S HA -0.241 4.567 4.470 0.565 0.000 0.224 263 S C 2.124 176.674 174.600 -0.083 0.000 1.035 263 S CA 1.779 59.945 58.200 -0.056 0.000 1.018 263 S CB -0.374 62.808 63.200 -0.030 0.000 0.876 263 S HN 0.484 nan 8.310 nan 0.000 0.448 264 K N 0.649 121.004 120.400 -0.076 0.000 2.026 264 K HA 0.002 4.661 4.320 0.565 0.000 0.208 264 K C 2.435 178.980 176.600 -0.092 0.000 1.048 264 K CA 1.255 57.502 56.287 -0.066 0.000 0.929 264 K CB -0.399 32.080 32.500 -0.036 0.000 0.713 264 K HN 0.445 nan 8.250 nan 0.000 0.439 265 A N 0.671 123.412 122.820 -0.132 0.000 1.930 265 A HA -0.138 4.521 4.320 0.565 0.000 0.217 265 A C 1.946 179.441 177.584 -0.149 0.000 1.175 265 A CA 0.991 52.949 52.037 -0.132 0.000 0.627 265 A CB -0.524 18.392 19.000 -0.140 0.000 0.815 265 A HN 0.293 nan 8.150 nan 0.000 0.443 266 F N 0.663 120.316 119.950 -0.496 0.000 2.163 266 F HA -0.050 4.813 4.527 0.560 0.000 0.297 266 F C 2.185 177.881 175.800 -0.173 0.000 1.094 266 F CA 1.694 59.431 58.000 -0.438 0.000 1.290 266 F CB -0.276 38.274 39.000 -0.750 0.000 1.017 266 F HN 0.444 nan 8.300 nan 0.000 0.483 267 E N 0.377 120.516 120.200 -0.102 0.000 2.058 267 E HA -0.306 4.383 4.350 0.565 0.000 0.194 267 E C 2.360 178.869 176.600 -0.153 0.000 0.997 267 E CA 1.595 57.920 56.400 -0.125 0.000 0.801 267 E CB -0.271 29.382 29.700 -0.079 0.000 0.746 267 E HN 0.413 nan 8.360 nan 0.000 0.450 268 K N 0.333 120.659 120.400 -0.124 0.000 2.032 268 K HA -0.203 4.455 4.320 0.565 0.000 0.209 268 K C 2.348 178.872 176.600 -0.127 0.000 1.048 268 K CA 1.343 57.564 56.287 -0.110 0.000 0.927 268 K CB -0.251 32.208 32.500 -0.069 0.000 0.712 268 K HN 0.181 nan 8.250 nan 0.000 0.441 269 L N 1.145 122.306 121.223 -0.103 0.000 2.012 269 L HA -0.170 4.509 4.340 0.565 0.000 0.210 269 L C 1.888 178.692 176.870 -0.111 0.000 1.073 269 L CA 1.535 56.349 54.840 -0.043 0.000 0.748 269 L CB -0.408 41.672 42.059 0.036 0.000 0.891 269 L HN 0.188 nan 8.230 nan 0.000 0.431 270 L N -0.639 120.459 121.223 -0.208 0.000 2.376 270 L HA -0.069 4.609 4.340 0.565 0.000 0.219 270 L C 2.185 178.989 176.870 -0.110 0.000 1.133 270 L CA 1.363 56.105 54.840 -0.164 0.000 0.816 270 L CB -0.756 41.170 42.059 -0.221 0.000 0.933 270 L HN 0.406 nan 8.230 nan 0.000 0.449 271 E N -1.689 118.430 120.200 -0.136 0.000 2.489 271 E HA 0.031 4.720 4.350 0.565 0.000 0.204 271 E C -0.111 176.354 176.600 -0.224 0.000 1.006 271 E CA -0.323 56.030 56.400 -0.078 0.000 0.936 271 E CB 0.400 30.110 29.700 0.017 0.000 1.002 271 E HN 0.308 nan 8.360 nan 0.000 0.488 272 D N 0.758 120.900 120.400 -0.431 0.000 2.533 272 D HA 0.019 4.998 4.640 0.565 0.000 0.236 272 D C 1.216 176.868 176.300 -1.080 0.000 1.137 272 D CA 1.534 54.944 54.000 -0.983 0.000 0.867 272 D CB 1.054 40.995 40.800 -1.432 0.000 1.170 272 D HN 0.352 nan 8.370 nan 0.000 0.474 273 G N 2.071 110.325 108.800 -0.910 0.000 2.217 273 G HA2 -0.255 4.044 3.960 0.565 0.000 0.246 273 G HA3 -0.255 4.044 3.960 0.565 0.000 0.246 273 G C 0.429 175.227 174.900 -0.170 0.000 0.990 273 G CA -0.120 44.795 45.100 -0.307 0.000 0.627 273 G HN 0.521 nan 8.290 nan 0.000 0.522 274 I N 2.074 122.488 120.570 -0.260 0.000 2.359 274 I HA 0.408 4.917 4.170 0.565 0.000 0.294 274 I C 0.125 175.984 176.117 -0.430 0.000 0.987 274 I CA -0.574 60.501 61.300 -0.375 0.000 1.225 274 I CB 1.820 39.521 38.000 -0.498 0.000 1.366 274 I HN -0.037 nan 8.210 nan 0.000 0.466 275 T N 6.428 120.732 114.554 -0.417 0.000 2.733 275 T HA 0.418 5.106 4.350 0.565 0.000 0.294 275 T C -0.427 174.027 174.700 -0.410 0.000 0.956 275 T CA -0.162 61.765 62.100 -0.289 0.000 0.987 275 T CB 0.038 68.803 68.868 -0.172 0.000 0.920 275 T HN 0.112 nan 8.240 nan 0.000 0.470 276 F N 4.548 124.456 119.950 -0.070 0.000 2.391 276 F HA 0.378 5.242 4.527 0.562 0.000 0.359 276 F C -1.677 174.087 175.800 -0.060 0.000 1.122 276 F CA -2.546 55.408 58.000 -0.077 0.000 1.120 276 F CB 0.424 39.353 39.000 -0.118 0.000 1.142 276 F HN 0.357 nan 8.300 nan 0.000 0.483 277 P HA 0.018 nan 4.420 nan 0.000 0.268 277 P C 0.554 177.884 177.300 0.050 0.000 1.208 277 P CA -0.264 62.865 63.100 0.049 0.000 0.777 277 P CB 0.757 32.480 31.700 0.039 0.000 0.875 278 K N 1.584 121.999 120.400 0.025 0.000 2.209 278 K HA -0.117 4.542 4.320 0.565 0.000 0.204 278 K C 0.785 177.385 176.600 0.001 0.000 1.048 278 K CA 1.427 57.720 56.287 0.010 0.000 0.940 278 K CB -0.546 31.956 32.500 0.003 0.000 0.729 278 K HN 0.615 nan 8.250 nan 0.000 0.451 279 D N -0.481 119.924 120.400 0.009 0.000 2.388 279 D HA 0.114 5.093 4.640 0.565 0.000 0.221 279 D C 0.257 176.563 176.300 0.009 0.000 1.133 279 D CA -0.304 53.699 54.000 0.005 0.000 0.831 279 D CB -0.272 40.535 40.800 0.011 0.000 0.962 279 D HN -0.051 nan 8.370 nan 0.000 0.502 280 A N 1.548 124.376 122.820 0.014 0.000 2.466 280 A HA 0.427 5.086 4.320 0.565 0.000 0.238 280 A C -1.894 175.658 177.584 -0.053 0.000 1.074 280 A CA -0.831 51.212 52.037 0.011 0.000 0.774 280 A CB -0.357 18.683 19.000 0.066 0.000 1.015 280 A HN 0.118 nan 8.150 nan 0.000 0.498 281 P HA 0.162 nan 4.420 nan 0.000 0.269 281 P C -0.056 177.075 177.300 -0.282 0.000 1.215 281 P CA -0.160 62.863 63.100 -0.128 0.000 0.780 281 P CB 0.288 31.929 31.700 -0.099 0.000 0.898 282 S N 2.481 118.034 115.700 -0.245 0.000 2.576 282 S HA 0.176 4.985 4.470 0.565 0.000 0.272 282 S C -2.047 172.250 174.600 -0.505 0.000 1.352 282 S CA -0.553 57.466 58.200 -0.302 0.000 1.021 282 S CB -0.904 62.183 63.200 -0.189 0.000 0.887 282 S HN 0.411 nan 8.310 nan 0.000 0.542 283 P HA 0.120 nan 4.420 nan 0.000 0.266 283 P C -0.810 176.272 177.300 -0.363 0.000 1.195 283 P CA 0.101 62.886 63.100 -0.524 0.000 0.768 283 P CB 0.169 31.652 31.700 -0.361 0.000 0.838 284 F N 2.172 122.018 119.950 -0.175 0.000 2.396 284 F HA 0.381 5.247 4.527 0.565 0.000 0.343 284 F C 0.877 176.442 175.800 -0.390 0.000 1.104 284 F CA -0.511 57.342 58.000 -0.245 0.000 1.161 284 F CB 0.171 38.987 39.000 -0.306 0.000 1.146 284 F HN 0.086 nan 8.300 nan 0.000 0.522 285 I N 4.393 124.891 120.570 -0.120 0.000 2.390 285 I HA 0.242 4.751 4.170 0.565 0.000 0.283 285 I C -0.887 175.159 176.117 -0.119 0.000 1.016 285 I CA -0.543 60.672 61.300 -0.142 0.000 1.151 285 I CB 0.562 38.526 38.000 -0.059 0.000 1.293 285 I HN 0.270 nan 8.210 nan 0.000 0.458 286 F N 5.052 125.053 119.950 0.086 0.000 2.399 286 F HA 0.315 5.180 4.527 0.563 0.000 0.342 286 F C 0.931 176.550 175.800 -0.301 0.000 1.106 286 F CA -0.547 57.319 58.000 -0.223 0.000 1.196 286 F CB 0.467 39.047 39.000 -0.700 0.000 1.163 286 F HN 0.272 nan 8.300 nan 0.000 0.547 287 K N 1.273 121.628 120.400 -0.075 0.000 2.270 287 K HA 0.260 4.919 4.320 0.565 0.000 0.276 287 K C 0.355 176.847 176.600 -0.181 0.000 1.023 287 K CA -0.496 55.748 56.287 -0.073 0.000 0.955 287 K CB 0.626 33.130 32.500 0.007 0.000 0.975 287 K HN 0.767 nan 8.250 nan 0.000 0.471 288 T N -0.642 113.910 114.554 -0.003 0.000 2.813 288 T HA 0.110 4.799 4.350 0.565 0.000 0.297 288 T C 1.607 176.394 174.700 0.145 0.000 1.036 288 T CA -0.619 61.571 62.100 0.149 0.000 1.044 288 T CB 0.445 69.408 68.868 0.157 0.000 0.993 288 T HN 0.463 nan 8.240 nan 0.000 0.535 289 L N 0.086 121.432 121.223 0.205 0.000 2.042 289 L HA -0.122 4.557 4.340 0.565 0.000 0.210 289 L C 3.064 179.988 176.870 0.090 0.000 1.076 289 L CA 2.078 56.996 54.840 0.131 0.000 0.749 289 L CB -0.712 41.416 42.059 0.115 0.000 0.893 289 L HN 0.904 nan 8.230 nan 0.000 0.432 290 E N 0.511 120.765 120.200 0.090 0.000 2.085 290 E HA -0.268 4.420 4.350 0.565 0.000 0.194 290 E C 1.996 178.633 176.600 0.061 0.000 0.994 290 E CA 1.545 57.987 56.400 0.071 0.000 0.801 290 E CB 0.044 29.788 29.700 0.074 0.000 0.743 290 E HN 0.492 nan 8.360 nan 0.000 0.453 291 E N -0.130 120.108 120.200 0.062 0.000 2.204 291 E HA -0.199 4.490 4.350 0.565 0.000 0.195 291 E C 1.964 178.591 176.600 0.045 0.000 0.990 291 E CA 0.974 57.404 56.400 0.050 0.000 0.821 291 E CB 0.042 29.770 29.700 0.047 0.000 0.750 291 E HN 0.384 nan 8.360 nan 0.000 0.477 292 Q N -0.839 118.990 119.800 0.048 0.000 2.425 292 Q HA 0.084 4.763 4.340 0.565 0.000 0.204 292 Q C 0.886 176.911 176.000 0.041 0.000 0.933 292 Q CA 0.378 56.207 55.803 0.043 0.000 0.939 292 Q CB 0.876 29.640 28.738 0.044 0.000 1.044 292 Q HN 0.354 nan 8.270 nan 0.000 0.513 293 G N 1.020 109.846 108.800 0.043 0.000 2.176 293 G HA2 -0.271 4.028 3.960 0.565 0.000 0.252 293 G HA3 -0.271 4.028 3.960 0.565 0.000 0.252 293 G C -0.068 174.856 174.900 0.039 0.000 1.024 293 G CA 0.176 45.299 45.100 0.039 0.000 0.755 293 G HN 0.218 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.251 121.223 0.046 0.000 2.949 294 L HA 0.000 4.679 4.340 0.565 0.000 0.249 294 L CA 0.000 54.867 54.840 0.045 0.000 0.813 294 L CB 0.000 42.089 42.059 0.050 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502