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 3g7w_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKIEEGKLVI WINGDKGYNG LAEVGKKFEK DTGIKVTVEH PDKLEEKFPQ DATA SEQUENCE VAATGDGPDI IFWAHDRFGG YAQSGLLAEI TPDKAFQDKL YPFTWDAVRY DATA SEQUENCE NGKLIAYPIA VEALSLIYNK DLLPNPPKTW EEIPALDKEL KAKGKSALMF DATA SEQUENCE NLQEPYFTWP LIAADGGYAF KYENGKYDIK DVGVDNAGAK AGLTFLVDLI DATA SEQUENCE KNKHMNADTD YSIAEAAFNK GETAMTINGP WAWSNIDTSK VNYGVTVLPT DATA SEQUENCE FKGQPSKPFV GVLSAGINAA SPNKELAKEF LENYLLTDEG LEAVNKDKPL DATA SEQUENCE GAVALKSYEE ELAKDPRIAA TMENAQKGEI MPNIPQMSAF WYAVRTAVIN DATA SEQUENCE AASGRQTVDA ALAAAQTNAA AKcNTATcAT QRLANFLVHS SNN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.283 176.300 -0.029 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 K N 3.257 123.638 120.400 -0.032 0.000 2.276 1 K HA 0.416 4.743 4.320 0.012 0.000 0.259 1 K C -0.281 176.294 176.600 -0.042 0.000 1.001 1 K CA -0.160 56.102 56.287 -0.042 0.000 0.927 1 K CB 0.681 33.159 32.500 -0.037 0.000 0.969 1 K HN 0.596 nan 8.250 nan 0.000 0.490 2 I N 2.658 123.195 120.570 -0.054 0.000 2.683 2 I HA -0.088 4.089 4.170 0.012 0.000 0.286 2 I C 0.487 176.582 176.117 -0.037 0.000 1.175 2 I CA 0.525 61.792 61.300 -0.055 0.000 1.429 2 I CB 0.253 38.210 38.000 -0.071 0.000 1.371 2 I HN 0.444 nan 8.210 nan 0.000 0.569 3 E N 6.051 126.233 120.200 -0.030 0.000 2.257 3 E HA 0.071 4.428 4.350 0.012 0.000 0.278 3 E C -0.180 176.410 176.600 -0.016 0.000 1.049 3 E CA -0.266 56.123 56.400 -0.019 0.000 0.876 3 E CB 0.718 30.410 29.700 -0.013 0.000 1.035 3 E HN 0.465 nan 8.360 nan 0.000 0.419 4 E N 1.556 121.750 120.200 -0.011 0.000 2.360 4 E HA 0.138 4.495 4.350 0.012 0.000 0.269 4 E C 0.473 177.074 176.600 0.001 0.000 1.022 4 E CA 0.473 56.870 56.400 -0.004 0.000 0.887 4 E CB 0.422 30.120 29.700 -0.003 0.000 0.990 4 E HN 0.748 nan 8.360 nan 0.000 0.426 5 G N 3.630 112.436 108.800 0.010 0.000 2.130 5 G HA2 -0.262 3.705 3.960 0.012 0.000 0.216 5 G HA3 -0.262 3.705 3.960 0.012 0.000 0.216 5 G C -0.068 174.845 174.900 0.021 0.000 0.999 5 G CA 0.479 45.590 45.100 0.017 0.000 0.686 5 G HN 0.565 nan 8.290 nan 0.000 0.515 6 K N -0.679 119.731 120.400 0.017 0.000 2.556 6 K HA 0.745 5.072 4.320 0.012 0.000 0.274 6 K C -1.210 175.382 176.600 -0.014 0.000 0.966 6 K CA -1.095 55.198 56.287 0.011 0.000 0.865 6 K CB 1.265 33.764 32.500 -0.002 0.000 1.444 6 K HN 0.128 nan 8.250 nan 0.000 0.433 7 L N 2.765 123.960 121.223 -0.047 0.000 2.362 7 L HA 0.535 4.883 4.340 0.012 0.000 0.275 7 L C -0.896 175.904 176.870 -0.117 0.000 0.998 7 L CA -1.227 53.539 54.840 -0.123 0.000 0.820 7 L CB 2.041 43.937 42.059 -0.271 0.000 1.270 7 L HN 0.308 nan 8.230 nan 0.000 0.415 8 V N 4.708 124.562 119.914 -0.101 0.000 2.459 8 V HA 0.505 4.632 4.120 0.012 0.000 0.295 8 V C -0.032 176.020 176.094 -0.070 0.000 1.029 8 V CA -0.347 61.919 62.300 -0.057 0.000 0.874 8 V CB 2.043 33.845 31.823 -0.035 0.000 0.985 8 V HN 0.504 nan 8.190 nan 0.000 0.438 9 I N 3.581 124.168 120.570 0.029 0.000 2.465 9 I HA 0.454 4.631 4.170 0.012 0.000 0.291 9 I C -1.207 175.128 176.117 0.364 0.000 1.014 9 I CA -0.453 60.919 61.300 0.119 0.000 1.093 9 I CB 2.217 40.266 38.000 0.083 0.000 1.267 9 I HN 0.507 nan 8.210 nan 0.000 0.431 10 W N 7.157 128.534 121.300 0.129 0.000 2.529 10 W HA 0.705 5.372 4.660 0.011 0.000 0.321 10 W C -0.393 176.249 176.519 0.206 0.000 1.047 10 W CA -1.032 56.384 57.345 0.118 0.000 1.216 10 W CB 1.360 30.876 29.460 0.092 0.000 1.357 10 W HN 0.221 nan 8.180 nan 0.000 0.489 11 I N 2.951 123.711 120.570 0.318 0.000 2.913 11 I HA 0.333 4.510 4.170 0.012 0.000 0.302 11 I C -0.455 175.755 176.117 0.155 0.000 1.246 11 I CA -0.808 60.622 61.300 0.216 0.000 1.010 11 I CB 1.827 39.789 38.000 -0.065 0.000 1.259 11 I HN 0.251 nan 8.210 nan 0.000 0.434 12 N N 3.252 122.028 118.700 0.127 0.000 2.508 12 N HA 0.241 4.989 4.740 0.012 0.000 0.264 12 N C 1.001 176.515 175.510 0.006 0.000 1.216 12 N CA 1.006 54.091 53.050 0.059 0.000 0.943 12 N CB 1.579 39.999 38.487 -0.112 0.000 1.113 12 N HN 0.748 nan 8.380 nan 0.000 0.447 13 G N 0.797 109.598 108.800 0.002 0.000 2.559 13 G HA2 -0.219 3.749 3.960 0.012 0.000 0.216 13 G HA3 -0.219 3.749 3.960 0.012 0.000 0.216 13 G C 0.665 175.575 174.900 0.017 0.000 1.126 13 G CA 0.839 45.944 45.100 0.009 0.000 0.778 13 G HN 0.818 nan 8.290 nan 0.000 0.543 14 D N -0.528 119.787 120.400 -0.141 0.000 2.340 14 D HA 0.072 4.719 4.640 0.012 0.000 0.220 14 D C 0.905 177.108 176.300 -0.162 0.000 1.039 14 D CA 0.196 54.071 54.000 -0.209 0.000 0.866 14 D CB 0.237 40.748 40.800 -0.481 0.000 0.913 14 D HN -0.011 nan 8.370 nan 0.000 0.523 15 K N 0.090 120.414 120.400 -0.127 0.000 2.210 15 K HA 0.547 4.874 4.320 0.012 0.000 0.236 15 K C 0.856 177.382 176.600 -0.123 0.000 1.016 15 K CA -0.772 55.455 56.287 -0.100 0.000 0.913 15 K CB 0.663 33.091 32.500 -0.121 0.000 1.141 15 K HN 0.009 nan 8.250 nan 0.000 0.462 16 G N 1.771 110.495 108.800 -0.127 0.000 3.213 16 G HA2 0.088 4.055 3.960 0.012 0.000 0.263 16 G HA3 0.088 4.055 3.960 0.012 0.000 0.263 16 G C 0.736 175.520 174.900 -0.194 0.000 0.829 16 G CA -0.140 44.843 45.100 -0.195 0.000 1.983 16 G HN 0.580 nan 8.290 nan 0.000 0.616 17 Y N -0.514 119.707 120.300 -0.131 0.000 2.352 17 Y HA -0.068 4.490 4.550 0.013 0.000 0.292 17 Y C 2.070 177.934 175.900 -0.061 0.000 1.136 17 Y CA 0.690 58.718 58.100 -0.118 0.000 1.227 17 Y CB -0.430 37.948 38.460 -0.137 0.000 0.991 17 Y HN 0.253 nan 8.280 nan 0.000 0.545 18 N N 1.054 119.623 118.700 -0.218 0.000 2.188 18 N HA -0.081 4.666 4.740 0.012 0.000 0.184 18 N C 2.125 177.624 175.510 -0.018 0.000 1.018 18 N CA 1.377 54.396 53.050 -0.052 0.000 0.858 18 N CB -0.773 37.631 38.487 -0.139 0.000 0.989 18 N HN 0.615 nan 8.380 nan 0.000 0.426 19 G N 1.380 110.144 108.800 -0.060 0.000 2.418 19 G HA2 -0.187 3.780 3.960 0.012 0.000 0.217 19 G HA3 -0.187 3.780 3.960 0.012 0.000 0.217 19 G C 1.584 176.499 174.900 0.024 0.000 1.158 19 G CA 0.351 45.442 45.100 -0.015 0.000 0.771 19 G HN 0.222 nan 8.290 nan 0.000 0.545 20 L N 1.390 122.624 121.223 0.020 0.000 2.083 20 L HA 0.160 4.507 4.340 0.012 0.000 0.209 20 L C 3.050 179.996 176.870 0.127 0.000 1.083 20 L CA 1.944 56.823 54.840 0.066 0.000 0.752 20 L CB -0.653 41.398 42.059 -0.013 0.000 0.899 20 L HN 0.236 nan 8.230 nan 0.000 0.433 21 A N -0.828 122.055 122.820 0.105 0.000 1.940 21 A HA -0.238 4.089 4.320 0.012 0.000 0.219 21 A C 2.137 179.789 177.584 0.113 0.000 1.176 21 A CA 1.834 53.937 52.037 0.110 0.000 0.631 21 A CB -0.577 18.491 19.000 0.114 0.000 0.814 21 A HN 0.621 nan 8.150 nan 0.000 0.446 22 E N -0.334 119.925 120.200 0.098 0.000 2.110 22 E HA -0.121 4.236 4.350 0.012 0.000 0.193 22 E C 1.942 178.622 176.600 0.134 0.000 0.988 22 E CA 1.280 57.737 56.400 0.096 0.000 0.804 22 E CB -0.288 29.452 29.700 0.066 0.000 0.745 22 E HN 0.444 nan 8.360 nan 0.000 0.458 23 V N 0.911 120.922 119.914 0.161 0.000 2.343 23 V HA -0.192 3.935 4.120 0.012 0.000 0.247 23 V C 2.394 178.701 176.094 0.355 0.000 1.051 23 V CA 1.930 64.362 62.300 0.220 0.000 1.036 23 V CB -1.067 30.859 31.823 0.171 0.000 0.654 23 V HN 0.407 nan 8.190 nan 0.000 0.451 24 G N -0.173 108.837 108.800 0.350 0.000 2.442 24 G HA2 -0.228 3.739 3.960 0.012 0.000 0.219 24 G HA3 -0.228 3.739 3.960 0.012 0.000 0.219 24 G C 1.674 176.701 174.900 0.212 0.000 1.141 24 G CA 0.612 45.871 45.100 0.265 0.000 0.763 24 G HN 0.360 nan 8.290 nan 0.000 0.554 25 K N 0.529 121.027 120.400 0.164 0.000 2.057 25 K HA -0.039 4.289 4.320 0.012 0.000 0.206 25 K C 2.326 179.006 176.600 0.134 0.000 1.050 25 K CA 1.117 57.478 56.287 0.124 0.000 0.935 25 K CB -0.312 32.246 32.500 0.096 0.000 0.715 25 K HN 0.395 nan 8.250 nan 0.000 0.439 26 K N 0.006 120.509 120.400 0.173 0.000 2.057 26 K HA -0.138 4.189 4.320 0.012 0.000 0.207 26 K C 2.140 178.846 176.600 0.178 0.000 1.049 26 K CA 0.971 57.374 56.287 0.193 0.000 0.931 26 K CB -0.230 32.421 32.500 0.252 0.000 0.714 26 K HN -0.044 nan 8.250 nan 0.000 0.440 27 F N 2.369 122.288 119.950 -0.052 0.000 2.095 27 F HA -0.213 4.320 4.527 0.009 0.000 0.298 27 F C 2.308 178.017 175.800 -0.152 0.000 1.104 27 F CA 2.117 59.908 58.000 -0.349 0.000 1.232 27 F CB -0.215 38.657 39.000 -0.213 0.000 0.987 27 F HN 0.211 nan 8.300 nan 0.000 0.475 28 E N 0.205 120.438 120.200 0.055 0.000 2.072 28 E HA -0.275 4.082 4.350 0.012 0.000 0.191 28 E C 2.356 178.920 176.600 -0.060 0.000 0.985 28 E CA 1.271 57.659 56.400 -0.019 0.000 0.801 28 E CB -0.262 29.468 29.700 0.050 0.000 0.750 28 E HN 0.438 nan 8.360 nan 0.000 0.452 29 K N 0.221 120.614 120.400 -0.011 0.000 2.063 29 K HA -0.190 4.138 4.320 0.012 0.000 0.208 29 K C 1.257 177.840 176.600 -0.028 0.000 1.048 29 K CA 1.967 58.253 56.287 -0.002 0.000 0.928 29 K CB 0.046 32.569 32.500 0.037 0.000 0.713 29 K HN 0.082 nan 8.250 nan 0.000 0.442 30 D N -0.790 119.581 120.400 -0.048 0.000 2.289 30 D HA -0.064 4.583 4.640 0.012 0.000 0.207 30 D C 1.609 177.826 176.300 -0.139 0.000 0.966 30 D CA 1.514 55.491 54.000 -0.040 0.000 0.868 30 D CB 0.469 41.328 40.800 0.097 0.000 0.943 30 D HN 0.501 nan 8.370 nan 0.000 0.514 31 T N -4.737 109.644 114.554 -0.289 0.000 2.958 31 T HA 0.362 4.719 4.350 0.012 0.000 0.256 31 T C 1.704 176.277 174.700 -0.211 0.000 0.983 31 T CA 0.712 62.610 62.100 -0.338 0.000 0.924 31 T CB 0.918 69.347 68.868 -0.732 0.000 1.136 31 T HN 0.114 nan 8.240 nan 0.000 0.506 32 G N 1.779 110.482 108.800 -0.161 0.000 2.179 32 G HA2 -0.174 3.793 3.960 0.012 0.000 0.260 32 G HA3 -0.174 3.793 3.960 0.012 0.000 0.260 32 G C -0.006 174.856 174.900 -0.064 0.000 0.977 32 G CA 0.153 45.201 45.100 -0.086 0.000 0.641 32 G HN 0.578 nan 8.290 nan 0.000 0.533 33 I N 1.334 121.849 120.570 -0.091 0.000 2.315 33 I HA 0.297 4.474 4.170 0.012 0.000 0.291 33 I C 0.790 176.956 176.117 0.080 0.000 1.006 33 I CA -0.901 60.407 61.300 0.013 0.000 1.265 33 I CB 1.267 39.322 38.000 0.093 0.000 1.387 33 I HN 0.152 nan 8.210 nan 0.000 0.475 34 K N 5.450 125.883 120.400 0.055 0.000 2.350 34 K HA 0.363 4.690 4.320 0.012 0.000 0.279 34 K C -1.002 175.624 176.600 0.043 0.000 1.027 34 K CA -0.234 56.083 56.287 0.051 0.000 0.969 34 K CB 0.845 33.361 32.500 0.026 0.000 0.954 34 K HN 0.392 nan 8.250 nan 0.000 0.474 35 V N 3.678 123.607 119.914 0.025 0.000 2.448 35 V HA 0.243 4.370 4.120 0.012 0.000 0.295 35 V C -0.544 175.526 176.094 -0.040 0.000 1.025 35 V CA -0.760 61.498 62.300 -0.070 0.000 0.859 35 V CB 1.841 33.559 31.823 -0.175 0.000 0.988 35 V HN 0.836 nan 8.190 nan 0.000 0.431 36 T N 4.510 119.038 114.554 -0.043 0.000 2.791 36 T HA 0.500 4.857 4.350 0.012 0.000 0.288 36 T C -0.301 174.412 174.700 0.021 0.000 0.999 36 T CA -0.309 61.794 62.100 0.004 0.000 0.952 36 T CB 1.396 70.276 68.868 0.019 0.000 0.938 36 T HN 0.336 nan 8.240 nan 0.000 0.444 37 V N 4.508 124.449 119.914 0.044 0.000 2.407 37 V HA 0.442 4.569 4.120 0.012 0.000 0.278 37 V C 0.165 176.309 176.094 0.083 0.000 1.037 37 V CA -0.593 61.754 62.300 0.078 0.000 0.900 37 V CB 1.332 33.209 31.823 0.089 0.000 0.983 37 V HN 0.834 nan 8.190 nan 0.000 0.459 38 E N 2.531 122.792 120.200 0.103 0.000 2.312 38 E HA 0.557 4.914 4.350 0.012 0.000 0.267 38 E C -1.207 175.339 176.600 -0.090 0.000 0.894 38 E CA -0.798 55.578 56.400 -0.040 0.000 0.773 38 E CB 2.172 31.854 29.700 -0.031 0.000 1.241 38 E HN 0.995 nan 8.360 nan 0.000 0.432 39 H N -0.916 117.946 119.070 -0.347 0.000 2.379 39 H HA 0.352 4.915 4.556 0.012 0.000 0.229 39 H C -2.653 172.457 175.328 -0.364 0.000 1.423 39 H CA -2.251 53.581 56.048 -0.359 0.000 1.375 39 H CB -0.361 29.086 29.762 -0.524 0.000 1.592 39 H HN 0.147 nan 8.280 nan 0.000 0.507 40 P HA 0.054 nan 4.420 nan 0.000 0.272 40 P C -0.124 176.986 177.300 -0.317 0.000 1.223 40 P CA -0.203 62.582 63.100 -0.526 0.000 0.784 40 P CB 1.149 32.343 31.700 -0.842 0.000 0.923 41 D N 1.612 121.867 120.400 -0.241 0.000 2.399 41 D HA 0.020 4.667 4.640 0.012 0.000 0.241 41 D C 0.601 176.816 176.300 -0.141 0.000 1.133 41 D CA 0.192 54.109 54.000 -0.139 0.000 0.890 41 D CB 0.218 40.954 40.800 -0.107 0.000 1.201 41 D HN 0.347 nan 8.370 nan 0.000 0.432 42 K N 0.431 120.784 120.400 -0.079 0.000 3.035 42 K HA -0.229 4.098 4.320 0.012 0.000 0.262 42 K C 1.263 177.783 176.600 -0.134 0.000 1.024 42 K CA 0.117 56.353 56.287 -0.085 0.000 0.748 42 K CB -1.514 30.949 32.500 -0.062 0.000 1.247 42 K HN 0.374 nan 8.250 nan 0.000 0.482 43 L N -0.378 120.760 121.223 -0.143 0.000 2.131 43 L HA -0.134 4.213 4.340 0.012 0.000 0.210 43 L C 2.317 179.164 176.870 -0.037 0.000 1.092 43 L CA 1.977 56.750 54.840 -0.112 0.000 0.759 43 L CB -0.417 41.618 42.059 -0.041 0.000 0.903 43 L HN 0.279 nan 8.230 nan 0.000 0.435 44 E N 1.040 121.020 120.200 -0.366 0.000 2.274 44 E HA -0.218 4.139 4.350 0.012 0.000 0.194 44 E C 1.606 178.101 176.600 -0.174 0.000 0.996 44 E CA 1.502 57.587 56.400 -0.525 0.000 0.840 44 E CB -0.399 28.338 29.700 -1.605 0.000 0.772 44 E HN 0.806 nan 8.360 nan 0.000 0.491 45 E N 0.843 120.969 120.200 -0.123 0.000 2.122 45 E HA 0.007 4.364 4.350 0.012 0.000 0.190 45 E C 2.059 178.673 176.600 0.023 0.000 0.977 45 E CA 0.517 56.913 56.400 -0.008 0.000 0.820 45 E CB 0.078 29.780 29.700 0.005 0.000 0.770 45 E HN 0.211 nan 8.360 nan 0.000 0.462 46 K N 0.390 120.812 120.400 0.037 0.000 2.148 46 K HA -0.103 4.224 4.320 0.012 0.000 0.204 46 K C 1.897 178.601 176.600 0.174 0.000 1.050 46 K CA 0.742 57.085 56.287 0.094 0.000 0.942 46 K CB -0.143 32.398 32.500 0.069 0.000 0.724 46 K HN 0.032 nan 8.250 nan 0.000 0.446 47 F N 3.222 123.221 119.950 0.081 0.000 2.046 47 F HA -0.154 4.380 4.527 0.013 0.000 0.297 47 F C -1.147 174.492 175.800 -0.269 0.000 1.123 47 F CA 1.182 59.115 58.000 -0.111 0.000 1.199 47 F CB -0.927 37.861 39.000 -0.353 0.000 0.972 47 F HN -0.020 nan 8.300 nan 0.000 0.474 48 P HA -0.195 nan 4.420 nan 0.000 0.223 48 P C 1.341 178.447 177.300 -0.323 0.000 1.151 48 P CA 1.546 64.376 63.100 -0.450 0.000 0.787 48 P CB -0.286 31.357 31.700 -0.097 0.000 0.788 49 Q N 0.615 120.292 119.800 -0.205 0.000 2.016 49 Q HA -0.102 4.245 4.340 0.012 0.000 0.200 49 Q C 2.145 178.040 176.000 -0.175 0.000 0.978 49 Q CA 2.092 57.811 55.803 -0.141 0.000 0.833 49 Q CB -0.401 28.296 28.738 -0.069 0.000 0.895 49 Q HN 0.141 nan 8.270 nan 0.000 0.427 50 V N -1.792 118.005 119.914 -0.195 0.000 2.453 50 V HA 0.003 4.131 4.120 0.012 0.000 0.247 50 V C 2.167 178.072 176.094 -0.316 0.000 1.048 50 V CA 1.525 63.710 62.300 -0.193 0.000 1.049 50 V CB -1.290 30.475 31.823 -0.095 0.000 0.672 50 V HN 0.368 nan 8.190 nan 0.000 0.457 51 A N 0.856 123.340 122.820 -0.560 0.000 1.972 51 A HA 0.103 4.430 4.320 0.012 0.000 0.219 51 A C 2.476 179.843 177.584 -0.361 0.000 1.169 51 A CA 2.085 53.761 52.037 -0.602 0.000 0.635 51 A CB -1.028 17.279 19.000 -1.156 0.000 0.810 51 A HN 0.991 nan 8.150 nan 0.000 0.446 52 A N -0.240 122.396 122.820 -0.307 0.000 2.024 52 A HA -0.100 4.227 4.320 0.012 0.000 0.220 52 A C 2.219 179.720 177.584 -0.138 0.000 1.164 52 A CA 2.265 54.191 52.037 -0.186 0.000 0.643 52 A CB -1.080 17.831 19.000 -0.148 0.000 0.806 52 A HN 0.828 nan 8.150 nan 0.000 0.451 53 T N -4.925 109.544 114.554 -0.143 0.000 3.086 53 T HA 0.423 4.780 4.350 0.012 0.000 0.250 53 T C 1.226 175.865 174.700 -0.102 0.000 1.074 53 T CA 1.003 63.041 62.100 -0.104 0.000 0.988 53 T CB 0.094 68.909 68.868 -0.089 0.000 0.988 53 T HN 1.703 nan 8.240 nan 0.000 0.530 54 G N 0.889 109.613 108.800 -0.128 0.000 2.132 54 G HA2 -0.162 3.805 3.960 0.012 0.000 0.234 54 G HA3 -0.162 3.805 3.960 0.012 0.000 0.234 54 G C -0.467 174.361 174.900 -0.120 0.000 0.989 54 G CA 0.069 45.102 45.100 -0.112 0.000 0.676 54 G HN 0.601 nan 8.290 nan 0.000 0.522 55 D N -0.609 119.700 120.400 -0.151 0.000 2.650 55 D HA 0.765 5.412 4.640 0.012 0.000 0.255 55 D C 0.970 177.139 176.300 -0.219 0.000 1.135 55 D CA 0.945 54.860 54.000 -0.141 0.000 1.099 55 D CB 0.924 41.665 40.800 -0.099 0.000 1.273 55 D HN 1.355 nan 8.370 nan 0.000 0.628 56 G N -0.276 108.397 108.800 -0.212 0.000 2.548 56 G HA2 -0.052 3.915 3.960 0.012 0.000 0.208 56 G HA3 -0.052 3.915 3.960 0.012 0.000 0.208 56 G C -2.781 171.834 174.900 -0.475 0.000 1.308 56 G CA -0.744 44.112 45.100 -0.406 0.000 0.924 56 G HN 0.498 nan 8.290 nan 0.000 0.540 57 P HA 0.326 nan 4.420 nan 0.000 0.276 57 P C 0.011 177.138 177.300 -0.289 0.000 1.244 57 P CA -0.154 62.567 63.100 -0.631 0.000 0.801 57 P CB 0.964 32.038 31.700 -1.044 0.000 1.006 58 D N 0.426 120.712 120.400 -0.190 0.000 2.149 58 D HA 0.024 4.671 4.640 0.012 0.000 0.201 58 D C 0.669 176.919 176.300 -0.084 0.000 0.972 58 D CA 1.446 55.381 54.000 -0.109 0.000 0.835 58 D CB 0.302 41.043 40.800 -0.098 0.000 0.966 58 D HN 0.361 nan 8.370 nan 0.000 0.476 59 I N 1.025 121.535 120.570 -0.101 0.000 2.498 59 I HA 0.344 4.522 4.170 0.012 0.000 0.290 59 I C -0.621 175.473 176.117 -0.038 0.000 1.032 59 I CA -0.728 60.536 61.300 -0.061 0.000 1.073 59 I CB 3.147 41.141 38.000 -0.010 0.000 1.251 59 I HN -0.184 nan 8.210 nan 0.000 0.426 60 I N 5.579 126.085 120.570 -0.106 0.000 2.436 60 I HA 0.479 4.657 4.170 0.012 0.000 0.289 60 I C -1.501 174.700 176.117 0.140 0.000 1.010 60 I CA -0.443 60.826 61.300 -0.051 0.000 1.098 60 I CB 1.324 38.942 38.000 -0.637 0.000 1.266 60 I HN 0.338 nan 8.210 nan 0.000 0.434 61 F N 7.857 127.960 119.950 0.255 0.000 2.420 61 F HA 0.541 5.075 4.527 0.011 0.000 0.342 61 F C -0.347 175.739 175.800 0.477 0.000 1.113 61 F CA -0.097 58.107 58.000 0.339 0.000 1.059 61 F CB 1.302 40.435 39.000 0.222 0.000 1.128 61 F HN 0.453 nan 8.300 nan 0.000 0.475 62 W N 1.773 123.347 121.300 0.456 0.000 2.989 62 W HA 0.634 5.301 4.660 0.013 0.000 0.344 62 W C -1.257 175.455 176.519 0.322 0.000 1.233 62 W CA -1.283 56.234 57.345 0.288 0.000 1.187 62 W CB 1.520 31.063 29.460 0.138 0.000 1.443 62 W HN 0.641 nan 8.180 nan 0.000 0.573 63 A N 2.121 124.818 122.820 -0.206 0.000 2.507 63 A HA -0.009 4.318 4.320 0.012 0.000 0.235 63 A C 1.374 179.171 177.584 0.356 0.000 1.070 63 A CA 0.935 52.979 52.037 0.011 0.000 0.768 63 A CB -0.175 18.679 19.000 -0.243 0.000 1.011 63 A HN 0.778 nan 8.150 nan 0.000 0.502 64 H N 1.162 120.368 119.070 0.226 0.000 2.518 64 H HA -0.144 4.419 4.556 0.012 0.000 0.289 64 H C 1.012 176.527 175.328 0.312 0.000 1.051 64 H CA 1.414 57.605 56.048 0.240 0.000 1.280 64 H CB -0.361 29.433 29.762 0.052 0.000 1.380 64 H HN 0.834 nan 8.280 nan 0.000 0.566 65 D N 1.213 121.387 120.400 -0.376 0.000 2.178 65 D HA -0.177 4.470 4.640 0.012 0.000 0.201 65 D C 1.900 178.143 176.300 -0.096 0.000 0.980 65 D CA 0.438 54.277 54.000 -0.269 0.000 0.842 65 D CB -0.326 40.366 40.800 -0.180 0.000 0.948 65 D HN 0.224 nan 8.370 nan 0.000 0.472 66 R N -0.534 119.925 120.500 -0.069 0.000 2.236 66 R HA 0.072 4.419 4.340 0.012 0.000 0.208 66 R C 2.005 177.786 176.300 -0.865 0.000 1.036 66 R CA 0.058 55.861 56.100 -0.494 0.000 1.001 66 R CB -0.520 29.347 30.300 -0.721 0.000 0.896 66 R HN 0.301 nan 8.270 nan 0.000 0.464 67 F N -0.400 119.302 119.950 -0.414 0.000 2.325 67 F HA 0.005 4.539 4.527 0.012 0.000 0.299 67 F C 2.454 178.060 175.800 -0.325 0.000 1.090 67 F CA 1.096 58.915 58.000 -0.302 0.000 1.392 67 F CB -0.451 38.530 39.000 -0.033 0.000 1.053 67 F HN 0.112 nan 8.300 nan 0.000 0.521 68 G N -0.081 108.565 108.800 -0.256 0.000 2.418 68 G HA2 -0.176 3.792 3.960 0.012 0.000 0.217 68 G HA3 -0.176 3.792 3.960 0.012 0.000 0.217 68 G C 2.038 176.553 174.900 -0.643 0.000 1.158 68 G CA 0.826 45.491 45.100 -0.725 0.000 0.771 68 G HN 0.473 nan 8.290 nan 0.000 0.545 69 G N 0.055 108.616 108.800 -0.398 0.000 2.440 69 G HA2 -0.217 3.750 3.960 0.012 0.000 0.218 69 G HA3 -0.217 3.750 3.960 0.012 0.000 0.218 69 G C 1.628 176.488 174.900 -0.068 0.000 1.154 69 G CA 1.094 46.055 45.100 -0.233 0.000 0.767 69 G HN 0.384 nan 8.290 nan 0.000 0.552 70 Y N 1.260 121.490 120.300 -0.116 0.000 2.181 70 Y HA 0.091 4.648 4.550 0.011 0.000 0.288 70 Y C 3.121 179.017 175.900 -0.007 0.000 1.146 70 Y CA 0.085 58.170 58.100 -0.025 0.000 1.164 70 Y CB -1.208 37.255 38.460 0.005 0.000 0.982 70 Y HN 0.270 nan 8.280 nan 0.000 0.515 71 A N -0.143 122.735 122.820 0.096 0.000 1.877 71 A HA -0.266 4.061 4.320 0.012 0.000 0.216 71 A C 2.222 179.853 177.584 0.080 0.000 1.186 71 A CA 1.914 53.997 52.037 0.076 0.000 0.620 71 A CB -0.808 18.201 19.000 0.015 0.000 0.822 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 Q N 0.386 120.178 119.800 -0.013 0.000 2.170 72 Q HA -0.091 4.256 4.340 0.012 0.000 0.203 72 Q C 1.842 177.894 176.000 0.086 0.000 0.976 72 Q CA 2.095 57.964 55.803 0.110 0.000 0.858 72 Q CB -0.446 28.343 28.738 0.084 0.000 0.907 72 Q HN 0.527 nan 8.270 nan 0.000 0.433 73 S N -0.950 114.788 115.700 0.065 0.000 2.603 73 S HA 0.220 4.697 4.470 0.012 0.000 0.220 73 S C 1.007 175.633 174.600 0.044 0.000 0.967 73 S CA 0.532 58.763 58.200 0.051 0.000 0.920 73 S CB -0.008 63.220 63.200 0.047 0.000 0.773 73 S HN 0.690 nan 8.310 nan 0.000 0.529 74 G N 1.324 110.165 108.800 0.068 0.000 2.160 74 G HA2 -0.227 3.740 3.960 0.012 0.000 0.244 74 G HA3 -0.227 3.740 3.960 0.012 0.000 0.244 74 G C 0.432 175.360 174.900 0.046 0.000 1.022 74 G CA 0.262 45.398 45.100 0.059 0.000 0.741 74 G HN 0.525 nan 8.290 nan 0.000 0.508 75 L N -0.966 120.298 121.223 0.068 0.000 2.607 75 L HA 0.423 4.770 4.340 0.012 0.000 0.228 75 L C 1.063 178.018 176.870 0.141 0.000 1.123 75 L CA 0.240 55.105 54.840 0.041 0.000 0.890 75 L CB 0.110 42.158 42.059 -0.019 0.000 1.103 75 L HN 0.200 nan 8.230 nan 0.000 0.468 76 L N 0.089 121.411 121.223 0.165 0.000 2.346 76 L HA 0.608 4.956 4.340 0.012 0.000 0.276 76 L C 0.255 177.201 176.870 0.127 0.000 1.006 76 L CA -0.638 54.312 54.840 0.184 0.000 0.817 76 L CB 1.917 44.121 42.059 0.241 0.000 1.272 76 L HN -0.100 nan 8.230 nan 0.000 0.421 77 A N 2.226 125.111 122.820 0.108 0.000 2.425 77 A HA 0.178 4.506 4.320 0.012 0.000 0.249 77 A C 0.084 177.714 177.584 0.075 0.000 1.084 77 A CA -0.172 51.912 52.037 0.079 0.000 0.781 77 A CB 0.300 19.341 19.000 0.069 0.000 1.019 77 A HN 0.794 nan 8.150 nan 0.000 0.490 78 E N 1.163 121.397 120.200 0.057 0.000 2.373 78 E HA 0.230 4.588 4.350 0.012 0.000 0.267 78 E C -0.741 175.866 176.600 0.012 0.000 1.032 78 E CA -0.346 56.078 56.400 0.039 0.000 0.889 78 E CB 0.340 30.058 29.700 0.031 0.000 0.984 78 E HN 0.438 nan 8.360 nan 0.000 0.425 79 I N 4.028 124.581 120.570 -0.029 0.000 2.336 79 I HA 0.103 4.280 4.170 0.012 0.000 0.292 79 I C 0.469 176.517 176.117 -0.114 0.000 0.991 79 I CA -0.200 61.033 61.300 -0.110 0.000 1.227 79 I CB 0.940 38.794 38.000 -0.244 0.000 1.366 79 I HN 0.550 nan 8.210 nan 0.000 0.466 80 T N 3.609 118.108 114.554 -0.092 0.000 3.658 80 T HA 0.394 4.752 4.350 0.012 0.000 0.245 80 T C -2.234 172.417 174.700 -0.082 0.000 1.292 80 T CA -1.280 60.766 62.100 -0.090 0.000 1.598 80 T CB 0.161 69.000 68.868 -0.047 0.000 0.861 80 T HN 0.311 nan 8.240 nan 0.000 0.663 81 P HA 0.267 nan 4.420 nan 0.000 0.271 81 P C -0.126 177.145 177.300 -0.048 0.000 1.218 81 P CA -0.098 62.977 63.100 -0.041 0.000 0.780 81 P CB 0.668 32.403 31.700 0.058 0.000 0.901 82 D N 1.469 121.883 120.400 0.024 0.000 2.361 82 D HA -0.009 4.639 4.640 0.012 0.000 0.239 82 D C 0.977 177.277 176.300 0.000 0.000 1.200 82 D CA -0.237 53.769 54.000 0.010 0.000 0.915 82 D CB 0.648 41.468 40.800 0.033 0.000 1.170 82 D HN 0.082 nan 8.370 nan 0.000 0.444 83 K N 0.781 121.159 120.400 -0.038 0.000 2.148 83 K HA -0.078 4.249 4.320 0.012 0.000 0.204 83 K C 1.928 178.509 176.600 -0.032 0.000 1.050 83 K CA 1.205 57.449 56.287 -0.071 0.000 0.942 83 K CB -0.641 31.817 32.500 -0.069 0.000 0.724 83 K HN 0.609 nan 8.250 nan 0.000 0.446 84 A N 0.928 123.756 122.820 0.013 0.000 1.877 84 A HA -0.181 4.146 4.320 0.012 0.000 0.216 84 A C 2.094 179.705 177.584 0.046 0.000 1.186 84 A CA 1.282 53.334 52.037 0.024 0.000 0.620 84 A CB -0.734 18.289 19.000 0.040 0.000 0.822 84 A HN 0.297 nan 8.150 nan 0.000 0.443 85 F N 0.714 120.673 119.950 0.014 0.000 2.134 85 F HA -0.209 4.325 4.527 0.010 0.000 0.299 85 F C 2.515 178.399 175.800 0.140 0.000 1.097 85 F CA 2.218 60.265 58.000 0.078 0.000 1.264 85 F CB -0.407 38.661 39.000 0.115 0.000 1.001 85 F HN 0.318 nan 8.300 nan 0.000 0.479 86 Q N -0.352 119.490 119.800 0.070 0.000 2.135 86 Q HA -0.261 4.086 4.340 0.012 0.000 0.204 86 Q C 1.510 177.555 176.000 0.076 0.000 0.981 86 Q CA 1.969 57.744 55.803 -0.047 0.000 0.856 86 Q CB -0.404 28.015 28.738 -0.531 0.000 0.902 86 Q HN 0.446 nan 8.270 nan 0.000 0.425 87 D N -0.037 120.333 120.400 -0.050 0.000 2.371 87 D HA -0.060 4.588 4.640 0.012 0.000 0.221 87 D C 1.102 177.320 176.300 -0.137 0.000 0.986 87 D CA 0.655 54.616 54.000 -0.064 0.000 0.899 87 D CB 0.188 40.951 40.800 -0.061 0.000 0.902 87 D HN 0.123 nan 8.370 nan 0.000 0.530 88 K N -0.440 119.824 120.400 -0.226 0.000 2.365 88 K HA 0.062 4.389 4.320 0.012 0.000 0.199 88 K C 0.336 176.743 176.600 -0.322 0.000 1.045 88 K CA 0.520 56.626 56.287 -0.302 0.000 0.962 88 K CB 0.429 32.658 32.500 -0.452 0.000 0.759 88 K HN 0.187 nan 8.250 nan 0.000 0.469 89 L N 0.477 121.556 121.223 -0.240 0.000 2.330 89 L HA 0.330 4.677 4.340 0.012 0.000 0.271 89 L C -0.256 176.426 176.870 -0.314 0.000 1.013 89 L CA -1.385 53.272 54.840 -0.304 0.000 0.816 89 L CB 0.601 42.445 42.059 -0.358 0.000 1.287 89 L HN -0.085 nan 8.230 nan 0.000 0.435 90 Y N 2.122 122.206 120.300 -0.360 0.000 2.620 90 Y HA 0.009 4.565 4.550 0.011 0.000 0.330 90 Y C -1.237 174.346 175.900 -0.530 0.000 1.186 90 Y CA -1.131 56.614 58.100 -0.591 0.000 1.467 90 Y CB -0.026 37.702 38.460 -1.220 0.000 1.262 90 Y HN 0.427 nan 8.280 nan 0.000 0.550 91 P HA -0.224 nan 4.420 nan 0.000 0.218 91 P C 1.278 178.633 177.300 0.092 0.000 1.149 91 P CA 1.561 64.723 63.100 0.103 0.000 0.817 91 P CB -0.221 31.552 31.700 0.121 0.000 0.785 92 F N 0.654 120.696 119.950 0.153 0.000 2.333 92 F HA -0.090 4.444 4.527 0.012 0.000 0.300 92 F C 2.007 177.826 175.800 0.032 0.000 1.083 92 F CA 1.488 59.535 58.000 0.078 0.000 1.395 92 F CB -2.566 36.453 39.000 0.033 0.000 1.056 92 F HN -0.070 nan 8.300 nan 0.000 0.529 93 T N -3.282 111.200 114.554 -0.120 0.000 2.857 93 T HA -0.176 4.182 4.350 0.012 0.000 0.266 93 T C 1.593 176.192 174.700 -0.170 0.000 1.048 93 T CA 1.002 63.015 62.100 -0.145 0.000 1.139 93 T CB -1.175 67.511 68.868 -0.302 0.000 0.874 93 T HN 0.520 nan 8.240 nan 0.000 0.455 94 W N 2.244 123.520 121.300 -0.040 0.000 2.363 94 W HA 0.006 4.673 4.660 0.011 0.000 0.296 94 W C 2.104 178.615 176.519 -0.013 0.000 1.212 94 W CA 0.488 57.815 57.345 -0.031 0.000 1.260 94 W CB -0.271 29.169 29.460 -0.033 0.000 1.131 94 W HN 0.233 nan 8.180 nan 0.000 0.530 95 D N 0.078 120.612 120.400 0.223 0.000 2.182 95 D HA -0.158 4.489 4.640 0.012 0.000 0.201 95 D C 2.160 178.511 176.300 0.085 0.000 0.986 95 D CA 1.685 55.776 54.000 0.152 0.000 0.847 95 D CB -0.745 40.141 40.800 0.144 0.000 0.942 95 D HN 0.168 nan 8.370 nan 0.000 0.467 96 A N 0.513 123.331 122.820 -0.003 0.000 2.121 96 A HA -0.051 4.276 4.320 0.012 0.000 0.218 96 A C 1.909 179.461 177.584 -0.052 0.000 1.154 96 A CA 1.082 53.014 52.037 -0.175 0.000 0.679 96 A CB -0.121 18.606 19.000 -0.455 0.000 0.795 96 A HN 0.227 nan 8.150 nan 0.000 0.458 97 V N -3.484 116.448 119.914 0.030 0.000 3.043 97 V HA 0.388 4.515 4.120 0.012 0.000 0.357 97 V C 0.145 176.321 176.094 0.138 0.000 1.372 97 V CA -0.685 61.649 62.300 0.057 0.000 1.214 97 V CB -0.647 31.157 31.823 -0.031 0.000 1.224 97 V HN 0.313 nan 8.190 nan 0.000 0.507 98 R N 1.005 121.605 120.500 0.168 0.000 2.312 98 R HA 0.558 4.905 4.340 0.012 0.000 0.311 98 R C -1.671 174.784 176.300 0.258 0.000 1.004 98 R CA -0.518 55.688 56.100 0.176 0.000 0.902 98 R CB 1.971 32.354 30.300 0.138 0.000 1.073 98 R HN 0.513 nan 8.270 nan 0.000 0.457 99 Y N 2.985 123.341 120.300 0.094 0.000 2.361 99 Y HA 0.125 4.682 4.550 0.012 0.000 0.328 99 Y C -0.622 175.323 175.900 0.074 0.000 1.044 99 Y CA -1.058 57.100 58.100 0.097 0.000 1.085 99 Y CB 1.143 39.668 38.460 0.110 0.000 1.194 99 Y HN 0.690 nan 8.280 nan 0.000 0.438 100 N N 4.259 122.653 118.700 -0.511 0.000 2.699 100 N HA -0.202 4.545 4.740 0.012 0.000 0.256 100 N C 0.955 176.393 175.510 -0.120 0.000 0.993 100 N CA 1.869 54.710 53.050 -0.349 0.000 0.759 100 N CB -1.107 37.123 38.487 -0.427 0.000 0.906 100 N HN 1.412 nan 8.380 nan 0.000 0.541 101 G N -1.718 107.046 108.800 -0.060 0.000 2.179 101 G HA2 -0.356 3.611 3.960 0.012 0.000 0.260 101 G HA3 -0.356 3.611 3.960 0.012 0.000 0.260 101 G C -0.009 174.892 174.900 0.003 0.000 0.977 101 G CA 0.919 46.006 45.100 -0.021 0.000 0.641 101 G HN 0.572 nan 8.290 nan 0.000 0.533 102 K N -0.272 120.147 120.400 0.031 0.000 2.318 102 K HA 0.676 5.003 4.320 0.012 0.000 0.249 102 K C 0.162 176.805 176.600 0.072 0.000 0.942 102 K CA -1.005 55.309 56.287 0.044 0.000 0.808 102 K CB 1.997 34.535 32.500 0.063 0.000 1.189 102 K HN 0.102 nan 8.250 nan 0.000 0.428 103 L N 4.055 125.300 121.223 0.037 0.000 2.367 103 L HA 0.243 4.590 4.340 0.012 0.000 0.275 103 L C 1.103 178.005 176.870 0.052 0.000 1.129 103 L CA 0.061 54.933 54.840 0.053 0.000 0.839 103 L CB 0.199 42.255 42.059 -0.004 0.000 1.133 103 L HN 0.726 nan 8.230 nan 0.000 0.453 104 I N -0.256 120.360 120.570 0.076 0.000 4.240 104 I HA 0.643 4.820 4.170 0.012 0.000 0.331 104 I C 0.319 176.452 176.117 0.026 0.000 1.381 104 I CA -0.197 61.158 61.300 0.091 0.000 1.136 104 I CB 0.602 38.711 38.000 0.182 0.000 1.137 104 I HN 0.516 nan 8.210 nan 0.000 0.411 105 A N 0.158 122.933 122.820 -0.076 0.000 2.566 105 A HA 0.680 5.007 4.320 0.012 0.000 0.290 105 A C -2.104 175.380 177.584 -0.168 0.000 1.071 105 A CA -0.448 51.483 52.037 -0.176 0.000 0.658 105 A CB 0.606 19.289 19.000 -0.528 0.000 1.285 105 A HN 0.162 nan 8.150 nan 0.000 0.427 106 Y N 1.106 121.343 120.300 -0.106 0.000 2.326 106 Y HA 0.481 5.039 4.550 0.013 0.000 0.337 106 Y C -2.019 173.717 175.900 -0.272 0.000 1.023 106 Y CA -1.775 56.258 58.100 -0.112 0.000 1.143 106 Y CB 1.289 39.727 38.460 -0.037 0.000 1.183 106 Y HN 0.410 nan 8.280 nan 0.000 0.485 107 P HA 0.155 nan 4.420 nan 0.000 0.279 107 P C -0.074 177.135 177.300 -0.152 0.000 1.239 107 P CA -0.024 62.914 63.100 -0.270 0.000 0.789 107 P CB 1.649 33.088 31.700 -0.436 0.000 0.933 108 I N 0.441 120.988 120.570 -0.038 0.000 3.673 108 I HA 0.383 4.560 4.170 0.012 0.000 0.281 108 I C 0.924 177.078 176.117 0.063 0.000 1.182 108 I CA 0.223 61.554 61.300 0.052 0.000 1.391 108 I CB -0.790 37.312 38.000 0.171 0.000 1.383 108 I HN 0.351 nan 8.210 nan 0.000 0.456 109 A N 0.566 123.429 122.820 0.071 0.000 2.594 109 A HA 0.631 4.959 4.320 0.012 0.000 0.296 109 A C -1.295 176.350 177.584 0.101 0.000 1.061 109 A CA -0.377 51.717 52.037 0.094 0.000 0.689 109 A CB 1.361 20.426 19.000 0.108 0.000 1.280 109 A HN -0.168 nan 8.150 nan 0.000 0.406 110 V N 1.899 121.883 119.914 0.116 0.000 2.383 110 V HA 0.399 4.526 4.120 0.012 0.000 0.275 110 V C -0.050 176.119 176.094 0.124 0.000 1.036 110 V CA -0.132 62.244 62.300 0.127 0.000 0.889 110 V CB 1.012 32.916 31.823 0.136 0.000 0.985 110 V HN 0.864 nan 8.190 nan 0.000 0.459 111 E N 3.351 123.647 120.200 0.161 0.000 2.171 111 E HA 0.797 5.154 4.350 0.012 0.000 0.271 111 E C -0.467 176.259 176.600 0.210 0.000 0.916 111 E CA -0.555 55.962 56.400 0.196 0.000 0.774 111 E CB 2.250 32.140 29.700 0.317 0.000 1.128 111 E HN 0.812 nan 8.360 nan 0.000 0.403 112 A N 3.073 125.979 122.820 0.143 0.000 2.539 112 A HA 0.538 4.865 4.320 0.012 0.000 0.296 112 A C -0.959 176.651 177.584 0.043 0.000 1.073 112 A CA -0.756 51.355 52.037 0.122 0.000 0.700 112 A CB 0.904 19.956 19.000 0.086 0.000 1.296 112 A HN 0.573 nan 8.150 nan 0.000 0.405 113 L N 1.494 122.716 121.223 -0.001 0.000 2.426 113 L HA 0.432 4.779 4.340 0.012 0.000 0.271 113 L C 0.473 177.332 176.870 -0.019 0.000 1.169 113 L CA 0.122 54.930 54.840 -0.053 0.000 0.836 113 L CB 1.207 43.186 42.059 -0.134 0.000 1.112 113 L HN 0.744 nan 8.230 nan 0.000 0.465 114 S N 1.926 117.625 115.700 -0.003 0.000 2.671 114 S HA 0.542 5.019 4.470 0.012 0.000 0.299 114 S C -0.935 173.653 174.600 -0.020 0.000 1.116 114 S CA -0.677 57.531 58.200 0.013 0.000 0.912 114 S CB 2.021 65.269 63.200 0.080 0.000 1.130 114 S HN 0.363 nan 8.310 nan 0.000 0.501 115 L N 2.244 123.445 121.223 -0.037 0.000 2.313 115 L HA 0.521 4.868 4.340 0.012 0.000 0.282 115 L C -1.219 175.671 176.870 0.033 0.000 1.092 115 L CA 0.297 55.101 54.840 -0.060 0.000 0.831 115 L CB -0.272 41.716 42.059 -0.118 0.000 1.159 115 L HN 0.516 nan 8.230 nan 0.000 0.442 116 I N 6.562 127.113 120.570 -0.033 0.000 2.404 116 I HA 0.371 4.548 4.170 0.012 0.000 0.293 116 I C -1.022 175.096 176.117 0.001 0.000 0.992 116 I CA -0.779 60.486 61.300 -0.059 0.000 1.149 116 I CB 1.200 39.008 38.000 -0.320 0.000 1.315 116 I HN 0.625 nan 8.210 nan 0.000 0.446 117 Y N 4.355 124.715 120.300 0.100 0.000 2.553 117 Y HA 0.507 5.065 4.550 0.013 0.000 0.347 117 Y C -0.892 175.263 175.900 0.424 0.000 1.019 117 Y CA -1.508 56.751 58.100 0.263 0.000 1.032 117 Y CB 0.962 39.480 38.460 0.098 0.000 1.284 117 Y HN 0.454 nan 8.280 nan 0.000 0.466 118 N N 3.022 121.942 118.700 0.367 0.000 2.406 118 N HA 0.149 4.896 4.740 0.012 0.000 0.251 118 N C 0.129 175.674 175.510 0.059 0.000 1.069 118 N CA -0.067 53.025 53.050 0.069 0.000 0.947 118 N CB 1.064 39.487 38.487 -0.107 0.000 1.111 118 N HN 0.921 nan 8.380 nan 0.000 0.497 119 K N 1.909 122.269 120.400 -0.068 0.000 2.209 119 K HA -0.096 4.231 4.320 0.012 0.000 0.204 119 K C 0.393 177.015 176.600 0.036 0.000 1.048 119 K CA 1.087 57.378 56.287 0.006 0.000 0.940 119 K CB 0.352 32.801 32.500 -0.085 0.000 0.729 119 K HN 0.512 nan 8.250 nan 0.000 0.451 120 D N 0.782 121.181 120.400 -0.003 0.000 2.149 120 D HA -0.078 4.569 4.640 0.012 0.000 0.201 120 D C 1.836 178.142 176.300 0.009 0.000 0.972 120 D CA 0.928 54.925 54.000 -0.005 0.000 0.835 120 D CB 0.020 40.803 40.800 -0.029 0.000 0.966 120 D HN 0.143 nan 8.370 nan 0.000 0.476 121 L N -0.587 120.646 121.223 0.016 0.000 2.270 121 L HA 0.068 4.415 4.340 0.012 0.000 0.210 121 L C 0.553 177.458 176.870 0.058 0.000 1.104 121 L CA 0.337 55.194 54.840 0.028 0.000 0.804 121 L CB 0.346 42.416 42.059 0.020 0.000 0.937 121 L HN -0.021 nan 8.230 nan 0.000 0.450 122 L N 0.255 121.541 121.223 0.105 0.000 2.440 122 L HA 0.330 4.677 4.340 0.012 0.000 0.261 122 L C -2.077 174.905 176.870 0.186 0.000 1.382 122 L CA -1.046 53.868 54.840 0.124 0.000 0.871 122 L CB 0.996 43.144 42.059 0.149 0.000 1.052 122 L HN -0.283 nan 8.230 nan 0.000 0.509 123 P HA -0.044 nan 4.420 nan 0.000 0.220 123 P C -0.346 177.017 177.300 0.104 0.000 1.148 123 P CA 0.914 64.098 63.100 0.140 0.000 0.803 123 P CB 0.198 31.937 31.700 0.065 0.000 0.782 124 N N 1.151 119.853 118.700 0.002 0.000 2.626 124 N HA 0.235 4.982 4.740 0.012 0.000 0.242 124 N C -2.449 172.940 175.510 -0.201 0.000 1.005 124 N CA -1.424 51.569 53.050 -0.095 0.000 0.905 124 N CB 1.121 39.571 38.487 -0.062 0.000 1.128 124 N HN 0.183 nan 8.380 nan 0.000 0.512 125 P HA 0.222 nan 4.420 nan 0.000 0.272 125 P C -2.562 174.561 177.300 -0.294 0.000 1.230 125 P CA -0.888 61.917 63.100 -0.492 0.000 0.788 125 P CB -0.054 31.067 31.700 -0.966 0.000 0.949 126 P HA 0.162 nan 4.420 nan 0.000 0.276 126 P C 0.528 177.713 177.300 -0.193 0.000 1.230 126 P CA -0.233 62.761 63.100 -0.177 0.000 0.776 126 P CB 1.211 32.818 31.700 -0.156 0.000 0.888 127 K N 1.793 122.108 120.400 -0.142 0.000 2.228 127 K HA -0.004 4.323 4.320 0.012 0.000 0.202 127 K C 0.594 177.128 176.600 -0.111 0.000 1.051 127 K CA 0.901 57.114 56.287 -0.123 0.000 0.960 127 K CB 0.143 32.591 32.500 -0.087 0.000 0.743 127 K HN 0.658 nan 8.250 nan 0.000 0.458 128 T N -4.123 110.375 114.554 -0.093 0.000 2.908 128 T HA 0.203 4.561 4.350 0.012 0.000 0.290 128 T C 0.268 174.944 174.700 -0.039 0.000 1.034 128 T CA -0.963 61.114 62.100 -0.038 0.000 1.010 128 T CB 0.874 69.745 68.868 0.006 0.000 1.068 128 T HN 0.262 nan 8.240 nan 0.000 0.481 129 W N 0.844 122.107 121.300 -0.062 0.000 2.363 129 W HA 0.056 4.723 4.660 0.012 0.000 0.296 129 W C 2.178 178.707 176.519 0.016 0.000 1.212 129 W CA 0.975 58.273 57.345 -0.080 0.000 1.260 129 W CB -0.199 29.064 29.460 -0.328 0.000 1.131 129 W HN 0.818 nan 8.180 nan 0.000 0.530 130 E N 0.119 120.430 120.200 0.185 0.000 2.204 130 E HA -0.232 4.125 4.350 0.012 0.000 0.195 130 E C 1.859 178.613 176.600 0.257 0.000 0.990 130 E CA 1.664 58.227 56.400 0.271 0.000 0.821 130 E CB -0.400 29.385 29.700 0.141 0.000 0.750 130 E HN 0.511 nan 8.360 nan 0.000 0.477 131 E N 0.307 120.593 120.200 0.145 0.000 2.489 131 E HA -0.030 4.328 4.350 0.012 0.000 0.193 131 E C 1.671 178.308 176.600 0.060 0.000 1.057 131 E CA 0.131 56.579 56.400 0.079 0.000 0.866 131 E CB -0.065 29.648 29.700 0.022 0.000 0.916 131 E HN 0.288 nan 8.360 nan 0.000 0.500 132 I N 1.623 122.262 120.570 0.115 0.000 2.252 132 I HA -0.138 4.039 4.170 0.012 0.000 0.245 132 I C -0.547 175.530 176.117 -0.067 0.000 1.102 132 I CA 0.802 62.137 61.300 0.058 0.000 1.385 132 I CB -1.167 36.919 38.000 0.143 0.000 1.064 132 I HN 0.107 nan 8.210 nan 0.000 0.414 133 P HA -0.208 nan 4.420 nan 0.000 0.215 133 P C 1.510 178.607 177.300 -0.338 0.000 1.157 133 P CA 1.978 64.762 63.100 -0.526 0.000 0.874 133 P CB -0.019 31.543 31.700 -0.230 0.000 0.790 134 A N -0.996 121.763 122.820 -0.102 0.000 1.930 134 A HA -0.159 4.168 4.320 0.012 0.000 0.217 134 A C 2.143 179.709 177.584 -0.029 0.000 1.175 134 A CA 1.324 53.341 52.037 -0.033 0.000 0.627 134 A CB -1.628 17.375 19.000 0.004 0.000 0.815 134 A HN 0.149 nan 8.150 nan 0.000 0.443 135 L N 0.268 121.468 121.223 -0.037 0.000 2.046 135 L HA -0.154 4.194 4.340 0.012 0.000 0.208 135 L C 1.922 178.785 176.870 -0.010 0.000 1.077 135 L CA 2.703 57.532 54.840 -0.019 0.000 0.747 135 L CB -0.600 41.448 42.059 -0.018 0.000 0.896 135 L HN 0.494 nan 8.230 nan 0.000 0.432 136 D N -0.778 119.595 120.400 -0.045 0.000 2.117 136 D HA -0.258 4.389 4.640 0.012 0.000 0.197 136 D C 2.266 178.610 176.300 0.073 0.000 0.987 136 D CA 1.410 55.421 54.000 0.018 0.000 0.829 136 D CB -0.050 40.758 40.800 0.014 0.000 0.961 136 D HN 0.319 nan 8.370 nan 0.000 0.460 137 K N 0.354 120.791 120.400 0.063 0.000 2.057 137 K HA -0.206 4.121 4.320 0.012 0.000 0.207 137 K C 2.098 178.733 176.600 0.059 0.000 1.049 137 K CA 1.347 57.694 56.287 0.099 0.000 0.931 137 K CB -0.126 32.434 32.500 0.100 0.000 0.714 137 K HN 0.116 nan 8.250 nan 0.000 0.440 138 E N 0.962 121.185 120.200 0.037 0.000 2.077 138 E HA -0.199 4.158 4.350 0.012 0.000 0.193 138 E C 2.046 178.664 176.600 0.030 0.000 0.989 138 E CA 1.211 57.628 56.400 0.028 0.000 0.800 138 E CB -0.096 29.615 29.700 0.018 0.000 0.746 138 E HN 0.395 nan 8.360 nan 0.000 0.452 139 L N 0.564 121.807 121.223 0.034 0.000 2.109 139 L HA -0.122 4.225 4.340 0.012 0.000 0.207 139 L C 2.769 179.662 176.870 0.038 0.000 1.086 139 L CA 0.787 55.648 54.840 0.035 0.000 0.760 139 L CB -0.289 41.794 42.059 0.040 0.000 0.910 139 L HN -0.027 nan 8.230 nan 0.000 0.437 140 K N 0.377 120.807 120.400 0.051 0.000 2.032 140 K HA -0.158 4.169 4.320 0.012 0.000 0.209 140 K C 2.154 178.774 176.600 0.034 0.000 1.048 140 K CA 1.605 57.921 56.287 0.048 0.000 0.927 140 K CB -0.478 32.061 32.500 0.065 0.000 0.712 140 K HN 0.287 nan 8.250 nan 0.000 0.441 141 A N 1.557 124.396 122.820 0.032 0.000 2.070 141 A HA -0.160 4.167 4.320 0.012 0.000 0.220 141 A C 1.750 179.345 177.584 0.018 0.000 1.159 141 A CA 1.451 53.502 52.037 0.024 0.000 0.656 141 A CB -0.222 18.791 19.000 0.023 0.000 0.800 141 A HN 0.288 nan 8.150 nan 0.000 0.453 142 K N -1.577 118.834 120.400 0.019 0.000 2.404 142 K HA 0.266 4.593 4.320 0.012 0.000 0.194 142 K C 0.912 177.519 176.600 0.012 0.000 1.023 142 K CA 0.437 56.732 56.287 0.014 0.000 1.094 142 K CB 0.120 32.628 32.500 0.013 0.000 0.841 142 K HN 0.613 nan 8.250 nan 0.000 0.523 143 G N 1.706 110.515 108.800 0.015 0.000 2.132 143 G HA2 -0.204 3.763 3.960 0.012 0.000 0.234 143 G HA3 -0.204 3.763 3.960 0.012 0.000 0.234 143 G C -0.068 174.840 174.900 0.013 0.000 0.989 143 G CA 0.083 45.190 45.100 0.012 0.000 0.676 143 G HN 0.089 nan 8.290 nan 0.000 0.522 144 K N -0.367 120.045 120.400 0.020 0.000 2.208 144 K HA 0.878 5.206 4.320 0.012 0.000 0.241 144 K C 0.242 176.866 176.600 0.040 0.000 1.087 144 K CA 0.066 56.367 56.287 0.023 0.000 0.883 144 K CB 1.461 33.972 32.500 0.018 0.000 1.360 144 K HN 0.768 nan 8.250 nan 0.000 0.496 145 S N -1.837 113.894 115.700 0.052 0.000 2.627 145 S HA 0.642 5.119 4.470 0.012 0.000 0.283 145 S C 0.493 175.143 174.600 0.084 0.000 1.127 145 S CA -0.255 57.989 58.200 0.073 0.000 0.863 145 S CB 1.700 64.947 63.200 0.078 0.000 1.121 145 S HN 0.538 nan 8.310 nan 0.000 0.479 146 A N 0.237 123.112 122.820 0.092 0.000 1.855 146 A HA 0.505 4.832 4.320 0.012 0.000 0.213 146 A C 0.514 178.170 177.584 0.120 0.000 1.195 146 A CA 1.095 53.184 52.037 0.087 0.000 0.610 146 A CB -0.599 18.436 19.000 0.058 0.000 0.837 146 A HN 1.167 nan 8.150 nan 0.000 0.444 147 L N -1.059 120.250 121.223 0.144 0.000 2.493 147 L HA 0.683 5.030 4.340 0.012 0.000 0.265 147 L C -1.362 175.632 176.870 0.205 0.000 0.954 147 L CA -0.145 54.808 54.840 0.189 0.000 0.844 147 L CB 1.765 43.951 42.059 0.211 0.000 1.302 147 L HN 0.330 nan 8.230 nan 0.000 0.405 148 M N 6.196 125.926 119.600 0.216 0.000 2.267 148 M HA 0.640 5.127 4.480 0.012 0.000 0.289 148 M C -1.421 175.011 176.300 0.220 0.000 1.043 148 M CA -0.437 54.951 55.300 0.147 0.000 0.928 148 M CB 2.027 34.678 32.600 0.085 0.000 1.613 148 M HN 0.584 nan 8.290 nan 0.000 0.450 149 F N 0.111 120.063 119.950 0.004 0.000 2.711 149 F HA 0.604 5.138 4.527 0.012 0.000 0.313 149 F C -0.809 174.917 175.800 -0.124 0.000 1.141 149 F CA -1.300 56.660 58.000 -0.067 0.000 0.941 149 F CB 0.948 39.974 39.000 0.043 0.000 1.349 149 F HN 0.455 nan 8.300 nan 0.000 0.464 150 N N 1.762 120.346 118.700 -0.195 0.000 2.427 150 N HA 0.162 4.909 4.740 0.012 0.000 0.269 150 N C 0.083 175.503 175.510 -0.149 0.000 1.235 150 N CA 0.014 52.874 53.050 -0.317 0.000 0.934 150 N CB 0.382 38.479 38.487 -0.651 0.000 1.121 150 N HN 0.795 nan 8.380 nan 0.000 0.480 151 L N 2.137 123.254 121.223 -0.176 0.000 2.592 151 L HA 0.110 4.457 4.340 0.012 0.000 0.227 151 L C 1.271 178.163 176.870 0.036 0.000 1.127 151 L CA 0.090 54.877 54.840 -0.089 0.000 0.884 151 L CB 0.023 41.971 42.059 -0.184 0.000 1.065 151 L HN 0.447 nan 8.230 nan 0.000 0.457 152 Q N -0.330 119.502 119.800 0.053 0.000 2.402 152 Q HA 0.172 4.519 4.340 0.012 0.000 0.206 152 Q C 0.184 176.275 176.000 0.152 0.000 0.919 152 Q CA 0.543 56.398 55.803 0.086 0.000 0.923 152 Q CB 0.709 29.484 28.738 0.061 0.000 1.048 152 Q HN 0.311 nan 8.270 nan 0.000 0.515 153 E N 1.465 121.812 120.200 0.246 0.000 2.165 153 E HA 0.193 4.550 4.350 0.012 0.000 0.266 153 E C -1.879 174.987 176.600 0.444 0.000 0.889 153 E CA -1.985 54.610 56.400 0.326 0.000 0.756 153 E CB 2.162 32.124 29.700 0.437 0.000 1.131 153 E HN -0.117 nan 8.360 nan 0.000 0.411 154 P HA -0.154 nan 4.420 nan 0.000 0.226 154 P C 1.328 178.976 177.300 0.579 0.000 1.153 154 P CA 0.673 64.048 63.100 0.458 0.000 0.777 154 P CB 0.161 32.142 31.700 0.468 0.000 0.794 155 Y N 0.780 121.198 120.300 0.196 0.000 2.181 155 Y HA -0.246 4.311 4.550 0.011 0.000 0.284 155 Y C 1.879 177.879 175.900 0.167 0.000 1.179 155 Y CA 1.806 59.942 58.100 0.060 0.000 1.179 155 Y CB -1.089 37.162 38.460 -0.349 0.000 0.973 155 Y HN -0.202 nan 8.280 nan 0.000 0.519 156 F N -1.718 118.462 119.950 0.382 0.000 2.416 156 F HA -0.047 4.487 4.527 0.011 0.000 0.296 156 F C 2.337 178.327 175.800 0.317 0.000 1.099 156 F CA 1.486 59.679 58.000 0.323 0.000 1.427 156 F CB -0.577 38.739 39.000 0.527 0.000 1.079 156 F HN -0.134 nan 8.300 nan 0.000 0.536 157 T N -0.841 114.050 114.554 0.560 0.000 3.037 157 T HA -0.113 4.244 4.350 0.012 0.000 0.252 157 T C 1.786 176.633 174.700 0.245 0.000 1.073 157 T CA 0.094 62.439 62.100 0.408 0.000 1.091 157 T CB -0.283 68.810 68.868 0.376 0.000 0.935 157 T HN 0.447 nan 8.240 nan 0.000 0.488 158 W N 2.796 124.195 121.300 0.166 0.000 2.321 158 W HA -0.129 4.538 4.660 0.011 0.000 0.306 158 W C -1.711 174.792 176.519 -0.025 0.000 1.217 158 W CA 1.243 58.650 57.345 0.104 0.000 1.257 158 W CB -1.082 28.528 29.460 0.250 0.000 1.145 158 W HN 0.265 nan 8.180 nan 0.000 0.509 159 P HA -0.204 nan 4.420 nan 0.000 0.216 159 P C 1.763 178.927 177.300 -0.226 0.000 1.150 159 P CA 1.548 64.579 63.100 -0.115 0.000 0.837 159 P CB -0.428 31.275 31.700 0.005 0.000 0.786 160 L N -0.927 120.126 121.223 -0.282 0.000 2.095 160 L HA -0.025 4.322 4.340 0.012 0.000 0.204 160 L C 2.155 178.699 176.870 -0.542 0.000 1.080 160 L CA 1.549 56.064 54.840 -0.542 0.000 0.759 160 L CB -1.161 40.371 42.059 -0.879 0.000 0.914 160 L HN -0.154 nan 8.230 nan 0.000 0.439 161 I N -0.061 120.199 120.570 -0.517 0.000 2.208 161 I HA -0.295 3.883 4.170 0.012 0.000 0.245 161 I C 2.438 178.159 176.117 -0.660 0.000 1.097 161 I CA 1.323 62.288 61.300 -0.558 0.000 1.363 161 I CB -0.560 37.095 38.000 -0.575 0.000 1.051 161 I HN 0.368 nan 8.210 nan 0.000 0.413 162 A N 0.352 122.637 122.820 -0.892 0.000 2.067 162 A HA 0.110 4.438 4.320 0.012 0.000 0.217 162 A C 2.508 179.910 177.584 -0.305 0.000 1.156 162 A CA 1.085 52.703 52.037 -0.698 0.000 0.683 162 A CB -0.508 17.987 19.000 -0.841 0.000 0.808 162 A HN 0.389 nan 8.150 nan 0.000 0.455 163 A N 0.273 122.956 122.820 -0.228 0.000 1.892 163 A HA -0.242 4.085 4.320 0.012 0.000 0.218 163 A C 1.746 179.323 177.584 -0.011 0.000 1.188 163 A CA 2.162 54.162 52.037 -0.062 0.000 0.631 163 A CB -0.515 18.508 19.000 0.039 0.000 0.822 163 A HN 0.435 nan 8.150 nan 0.000 0.447 164 D N -2.740 117.679 120.400 0.032 0.000 2.342 164 D HA 0.344 4.992 4.640 0.012 0.000 0.221 164 D C 0.903 177.198 176.300 -0.008 0.000 1.101 164 D CA 1.053 55.058 54.000 0.008 0.000 0.837 164 D CB 0.066 40.887 40.800 0.035 0.000 0.938 164 D HN 0.524 nan 8.370 nan 0.000 0.508 165 G N -1.189 107.597 108.800 -0.023 0.000 2.370 165 G HA2 -0.080 3.887 3.960 0.012 0.000 0.174 165 G HA3 -0.080 3.887 3.960 0.012 0.000 0.174 165 G C 0.728 175.668 174.900 0.067 0.000 1.002 165 G CA -0.249 44.869 45.100 0.031 0.000 0.730 165 G HN 0.509 nan 8.290 nan 0.000 0.497 166 G N 0.457 109.206 108.800 -0.085 0.000 2.414 166 G HA2 0.578 4.546 3.960 0.012 0.000 0.236 166 G HA3 0.578 4.546 3.960 0.012 0.000 0.236 166 G C -0.146 174.766 174.900 0.021 0.000 1.293 166 G CA 0.867 45.868 45.100 -0.166 0.000 0.869 166 G HN 1.556 nan 8.290 nan 0.000 0.556 167 Y N -1.446 118.932 120.300 0.129 0.000 2.625 167 Y HA 0.730 5.287 4.550 0.012 0.000 0.338 167 Y C 0.615 176.727 175.900 0.354 0.000 1.123 167 Y CA -0.776 57.502 58.100 0.297 0.000 1.046 167 Y CB 0.818 39.380 38.460 0.170 0.000 1.299 167 Y HN 0.648 nan 8.280 nan 0.000 0.464 168 A N 1.193 124.201 122.820 0.312 0.000 1.865 168 A HA 0.410 4.737 4.320 0.012 0.000 0.216 168 A C -0.480 176.816 177.584 -0.481 0.000 1.315 168 A CA 0.817 52.601 52.037 -0.421 0.000 0.605 168 A CB -0.409 17.931 19.000 -1.100 0.000 0.984 168 A HN 0.554 nan 8.150 nan 0.000 0.470 169 F N -0.245 119.828 119.950 0.205 0.000 2.507 169 F HA 0.459 4.993 4.527 0.012 0.000 0.325 169 F C 0.145 176.251 175.800 0.509 0.000 1.116 169 F CA -0.905 57.294 58.000 0.330 0.000 0.930 169 F CB 1.627 40.731 39.000 0.173 0.000 1.146 169 F HN 0.175 nan 8.300 nan 0.000 0.447 170 K N 2.397 123.150 120.400 0.588 0.000 2.448 170 K HA 0.072 4.399 4.320 0.012 0.000 0.278 170 K C -1.567 175.216 176.600 0.306 0.000 1.009 170 K CA -0.017 56.431 56.287 0.267 0.000 0.995 170 K CB 0.436 33.023 32.500 0.144 0.000 0.917 170 K HN 0.726 nan 8.250 nan 0.000 0.481 171 Y N 2.859 123.168 120.300 0.015 0.000 2.335 171 Y HA 0.299 4.857 4.550 0.012 0.000 0.338 171 Y C -0.967 174.860 175.900 -0.122 0.000 0.977 171 Y CA -0.426 57.570 58.100 -0.173 0.000 1.114 171 Y CB 1.432 39.661 38.460 -0.384 0.000 1.182 171 Y HN 0.751 nan 8.280 nan 0.000 0.463 172 E N 4.204 124.170 120.200 -0.391 0.000 2.335 172 E HA 0.264 4.621 4.350 0.012 0.000 0.280 172 E C -1.070 175.320 176.600 -0.350 0.000 0.918 172 E CA -0.653 55.598 56.400 -0.249 0.000 0.765 172 E CB 0.915 30.546 29.700 -0.114 0.000 1.218 172 E HN 0.852 nan 8.360 nan 0.000 0.425 173 N N 2.563 121.121 118.700 -0.236 0.000 2.740 173 N HA -0.259 4.488 4.740 0.012 0.000 0.248 173 N C 0.454 175.792 175.510 -0.287 0.000 1.062 173 N CA 0.635 53.568 53.050 -0.195 0.000 0.704 173 N CB -0.937 37.467 38.487 -0.139 0.000 0.968 173 N HN 0.899 nan 8.380 nan 0.000 0.547 174 G N -0.454 108.086 108.800 -0.433 0.000 2.148 174 G HA2 -0.374 3.593 3.960 0.012 0.000 0.254 174 G HA3 -0.374 3.593 3.960 0.012 0.000 0.254 174 G C -0.123 174.385 174.900 -0.653 0.000 0.981 174 G CA 1.001 45.864 45.100 -0.397 0.000 0.670 174 G HN 0.816 nan 8.290 nan 0.000 0.528 175 K N -1.348 118.416 120.400 -1.059 0.000 2.551 175 K HA 0.586 4.913 4.320 0.012 0.000 0.269 175 K C -1.107 175.094 176.600 -0.666 0.000 0.949 175 K CA -1.319 54.559 56.287 -0.681 0.000 0.849 175 K CB 1.318 33.661 32.500 -0.261 0.000 1.411 175 K HN -0.006 nan 8.250 nan 0.000 0.432 176 Y N 0.897 121.142 120.300 -0.092 0.000 2.319 176 Y HA 0.107 4.664 4.550 0.012 0.000 0.328 176 Y C 0.183 176.074 175.900 -0.014 0.000 1.133 176 Y CA 0.164 58.299 58.100 0.059 0.000 1.265 176 Y CB 0.894 39.411 38.460 0.096 0.000 1.218 176 Y HN 0.628 nan 8.280 nan 0.000 0.508 177 D N 4.319 124.849 120.400 0.217 0.000 2.443 177 D HA 0.093 4.740 4.640 0.012 0.000 0.221 177 D C 0.817 177.256 176.300 0.232 0.000 1.097 177 D CA -0.372 53.721 54.000 0.156 0.000 0.865 177 D CB 0.317 41.198 40.800 0.135 0.000 1.034 177 D HN 0.616 nan 8.370 nan 0.000 0.511 178 I N 0.508 121.143 120.570 0.107 0.000 3.176 178 I HA 0.002 4.180 4.170 0.012 0.000 0.275 178 I C 0.896 177.167 176.117 0.256 0.000 1.298 178 I CA 0.410 61.779 61.300 0.115 0.000 1.445 178 I CB 0.069 38.002 38.000 -0.111 0.000 1.075 178 I HN -0.034 nan 8.210 nan 0.000 0.482 179 K N 1.040 121.557 120.400 0.195 0.000 2.417 179 K HA 0.161 4.488 4.320 0.012 0.000 0.196 179 K C -0.187 176.528 176.600 0.191 0.000 1.023 179 K CA 0.259 56.648 56.287 0.169 0.000 1.122 179 K CB -0.140 32.427 32.500 0.112 0.000 0.850 179 K HN 0.338 nan 8.250 nan 0.000 0.521 180 D N 0.989 121.548 120.400 0.265 0.000 2.375 180 D HA 0.138 4.785 4.640 0.012 0.000 0.259 180 D C -1.148 175.356 176.300 0.340 0.000 1.235 180 D CA -0.396 53.770 54.000 0.277 0.000 0.924 180 D CB 0.863 41.827 40.800 0.274 0.000 1.143 180 D HN -0.309 nan 8.370 nan 0.000 0.529 181 V N 2.019 122.038 119.914 0.174 0.000 2.532 181 V HA 0.659 4.786 4.120 0.012 0.000 0.295 181 V C 1.325 177.260 176.094 -0.264 0.000 1.041 181 V CA -0.532 61.751 62.300 -0.028 0.000 0.926 181 V CB 1.968 33.768 31.823 -0.038 0.000 0.992 181 V HN 0.613 nan 8.190 nan 0.000 0.457 182 G N 1.804 110.174 108.800 -0.717 0.000 3.899 182 G HA2 0.236 4.203 3.960 0.012 0.000 0.293 182 G HA3 0.236 4.203 3.960 0.012 0.000 0.293 182 G C 0.778 175.367 174.900 -0.518 0.000 1.054 182 G CA 0.564 44.889 45.100 -1.292 0.000 0.846 182 G HN 0.790 nan 8.290 nan 0.000 0.525 183 V N -2.976 116.820 119.914 -0.196 0.000 3.573 183 V HA 0.226 4.353 4.120 0.012 0.000 0.270 183 V C 0.836 176.901 176.094 -0.048 0.000 1.221 183 V CA 1.347 63.638 62.300 -0.015 0.000 1.163 183 V CB 0.450 32.316 31.823 0.073 0.000 0.847 183 V HN 0.135 nan 8.190 nan 0.000 0.468 184 D N 1.120 121.472 120.400 -0.080 0.000 2.673 184 D HA 0.165 4.812 4.640 0.012 0.000 0.278 184 D C 0.334 176.610 176.300 -0.040 0.000 1.393 184 D CA -0.256 53.718 54.000 -0.044 0.000 0.805 184 D CB -0.024 40.761 40.800 -0.025 0.000 1.110 184 D HN 0.731 nan 8.370 nan 0.000 0.476 185 N N -0.558 118.107 118.700 -0.058 0.000 2.448 185 N HA 0.356 5.103 4.740 0.012 0.000 0.274 185 N C 1.344 176.850 175.510 -0.007 0.000 1.239 185 N CA -0.036 53.002 53.050 -0.019 0.000 0.982 185 N CB 0.345 38.835 38.487 0.005 0.000 1.199 185 N HN -0.138 nan 8.380 nan 0.000 0.576 186 A N -0.436 122.391 122.820 0.012 0.000 1.940 186 A HA -0.019 4.308 4.320 0.012 0.000 0.219 186 A C 1.994 179.587 177.584 0.015 0.000 1.176 186 A CA 2.042 54.088 52.037 0.014 0.000 0.631 186 A CB -1.692 17.318 19.000 0.016 0.000 0.814 186 A HN 0.812 nan 8.150 nan 0.000 0.446 187 G N -0.697 108.110 108.800 0.011 0.000 2.402 187 G HA2 0.041 4.008 3.960 0.012 0.000 0.216 187 G HA3 0.041 4.008 3.960 0.012 0.000 0.216 187 G C 1.762 176.649 174.900 -0.022 0.000 1.162 187 G CA 1.390 46.497 45.100 0.011 0.000 0.777 187 G HN 0.793 nan 8.290 nan 0.000 0.539 188 A N 0.999 123.777 122.820 -0.070 0.000 1.877 188 A HA -0.036 4.291 4.320 0.012 0.000 0.216 188 A C 2.302 179.844 177.584 -0.071 0.000 1.186 188 A CA 2.053 54.017 52.037 -0.121 0.000 0.620 188 A CB -0.406 18.523 19.000 -0.118 0.000 0.822 188 A HN 0.378 nan 8.150 nan 0.000 0.443 189 K N -0.312 120.071 120.400 -0.028 0.000 2.063 189 K HA -0.107 4.220 4.320 0.012 0.000 0.208 189 K C 2.322 178.936 176.600 0.023 0.000 1.048 189 K CA 1.242 57.526 56.287 -0.004 0.000 0.928 189 K CB -0.367 32.138 32.500 0.008 0.000 0.713 189 K HN 0.453 nan 8.250 nan 0.000 0.442 190 A N 1.184 124.044 122.820 0.068 0.000 1.877 190 A HA -0.104 4.223 4.320 0.012 0.000 0.216 190 A C 2.438 180.122 177.584 0.168 0.000 1.186 190 A CA 1.989 54.137 52.037 0.185 0.000 0.620 190 A CB -1.250 17.898 19.000 0.246 0.000 0.822 190 A HN 0.440 nan 8.150 nan 0.000 0.443 191 G N -0.356 108.432 108.800 -0.019 0.000 2.421 191 G HA2 -0.126 3.841 3.960 0.012 0.000 0.216 191 G HA3 -0.126 3.841 3.960 0.012 0.000 0.216 191 G C 1.488 176.186 174.900 -0.336 0.000 1.171 191 G CA 1.200 46.020 45.100 -0.467 0.000 0.775 191 G HN 0.470 nan 8.290 nan 0.000 0.543 192 L N 0.944 122.064 121.223 -0.172 0.000 2.093 192 L HA 0.047 4.394 4.340 0.012 0.000 0.208 192 L C 2.887 179.718 176.870 -0.064 0.000 1.085 192 L CA 2.350 57.126 54.840 -0.107 0.000 0.755 192 L CB -0.950 41.074 42.059 -0.058 0.000 0.904 192 L HN 0.176 nan 8.230 nan 0.000 0.435 193 T N -0.630 113.909 114.554 -0.024 0.000 2.720 193 T HA -0.240 4.117 4.350 0.012 0.000 0.268 193 T C 1.650 176.353 174.700 0.006 0.000 1.037 193 T CA 1.927 64.032 62.100 0.009 0.000 1.144 193 T CB -0.541 68.358 68.868 0.053 0.000 0.864 193 T HN 0.372 nan 8.240 nan 0.000 0.444 194 F N 1.151 121.019 119.950 -0.137 0.000 2.134 194 F HA -0.038 4.496 4.527 0.012 0.000 0.299 194 F C 1.975 177.686 175.800 -0.148 0.000 1.097 194 F CA 0.810 58.717 58.000 -0.155 0.000 1.264 194 F CB -0.358 38.412 39.000 -0.384 0.000 1.001 194 F HN 0.041 nan 8.300 nan 0.000 0.479 195 L N -0.374 120.799 121.223 -0.084 0.000 2.017 195 L HA -0.155 4.192 4.340 0.012 0.000 0.208 195 L C 2.250 179.072 176.870 -0.081 0.000 1.073 195 L CA 1.536 56.333 54.840 -0.071 0.000 0.745 195 L CB -0.830 41.194 42.059 -0.058 0.000 0.894 195 L HN 0.012 nan 8.230 nan 0.000 0.432 196 V N 0.024 119.894 119.914 -0.074 0.000 2.332 196 V HA -0.320 3.807 4.120 0.012 0.000 0.248 196 V C 2.208 178.252 176.094 -0.084 0.000 1.055 196 V CA 2.046 64.309 62.300 -0.061 0.000 1.038 196 V CB -0.834 30.964 31.823 -0.041 0.000 0.651 196 V HN 0.493 nan 8.190 nan 0.000 0.450 197 D N -0.140 120.183 120.400 -0.128 0.000 2.144 197 D HA -0.098 4.549 4.640 0.012 0.000 0.200 197 D C 2.134 178.347 176.300 -0.146 0.000 0.978 197 D CA 0.962 54.874 54.000 -0.147 0.000 0.833 197 D CB -0.240 40.445 40.800 -0.192 0.000 0.961 197 D HN 0.341 nan 8.370 nan 0.000 0.470 198 L N 0.314 121.426 121.223 -0.185 0.000 2.079 198 L HA -0.153 4.194 4.340 0.012 0.000 0.210 198 L C 2.382 179.254 176.870 0.003 0.000 1.081 198 L CA 0.788 55.616 54.840 -0.020 0.000 0.752 198 L CB -0.213 41.863 42.059 0.028 0.000 0.896 198 L HN 0.044 nan 8.230 nan 0.000 0.433 199 I N -0.750 119.794 120.570 -0.043 0.000 2.277 199 I HA -0.239 3.938 4.170 0.012 0.000 0.243 199 I C 2.502 178.573 176.117 -0.077 0.000 1.094 199 I CA 1.051 62.319 61.300 -0.053 0.000 1.393 199 I CB -0.240 37.731 38.000 -0.049 0.000 1.078 199 I HN 0.136 nan 8.210 nan 0.000 0.417 200 K N 0.991 121.346 120.400 -0.076 0.000 2.063 200 K HA -0.186 4.141 4.320 0.012 0.000 0.208 200 K C 1.281 177.815 176.600 -0.109 0.000 1.048 200 K CA 1.813 58.054 56.287 -0.076 0.000 0.928 200 K CB -0.393 32.070 32.500 -0.062 0.000 0.713 200 K HN 0.420 nan 8.250 nan 0.000 0.442 201 N N 0.614 119.224 118.700 -0.150 0.000 2.434 201 N HA 0.011 4.758 4.740 0.012 0.000 0.196 201 N C -0.664 174.544 175.510 -0.503 0.000 1.183 201 N CA 0.054 52.945 53.050 -0.265 0.000 0.849 201 N CB 0.259 38.628 38.487 -0.196 0.000 0.992 201 N HN 0.065 nan 8.380 nan 0.000 0.460 202 K N -0.491 119.720 120.400 -0.315 0.000 3.160 202 K HA -0.223 4.104 4.320 0.012 0.000 0.280 202 K C -0.321 176.127 176.600 -0.254 0.000 1.154 202 K CA 0.451 56.593 56.287 -0.242 0.000 0.822 202 K CB -1.515 30.877 32.500 -0.179 0.000 1.239 202 K HN 0.525 nan 8.250 nan 0.000 0.489 203 H N -0.850 118.217 119.070 -0.005 0.000 2.525 203 H HA 0.212 4.775 4.556 0.012 0.000 0.275 203 H C 0.982 176.324 175.328 0.024 0.000 0.984 203 H CA 0.767 56.826 56.048 0.018 0.000 1.264 203 H CB 0.262 30.043 29.762 0.031 0.000 1.432 203 H HN 0.266 nan 8.280 nan 0.000 0.549 204 M N -0.007 119.641 119.600 0.079 0.000 2.618 204 M HA 0.238 4.725 4.480 0.012 0.000 0.281 204 M C -0.619 175.667 176.300 -0.024 0.000 1.267 204 M CA -0.757 54.558 55.300 0.025 0.000 0.845 204 M CB 3.023 35.627 32.600 0.006 0.000 1.732 204 M HN -0.133 nan 8.290 nan 0.000 0.461 205 N N 0.308 118.982 118.700 -0.043 0.000 2.372 205 N HA 0.487 5.234 4.740 0.012 0.000 0.291 205 N C 0.113 175.585 175.510 -0.063 0.000 1.024 205 N CA 0.053 53.075 53.050 -0.046 0.000 0.873 205 N CB 2.136 40.602 38.487 -0.035 0.000 1.206 205 N HN 0.822 nan 8.380 nan 0.000 0.486 206 A N 2.811 125.600 122.820 -0.052 0.000 2.024 206 A HA -0.128 4.199 4.320 0.012 0.000 0.220 206 A C 1.152 178.708 177.584 -0.046 0.000 1.164 206 A CA 1.305 53.311 52.037 -0.051 0.000 0.643 206 A CB -0.067 18.913 19.000 -0.032 0.000 0.806 206 A HN 0.730 nan 8.150 nan 0.000 0.451 207 D N -0.240 120.138 120.400 -0.037 0.000 2.355 207 D HA 0.013 4.660 4.640 0.012 0.000 0.218 207 D C 0.178 176.457 176.300 -0.036 0.000 1.004 207 D CA 0.476 54.460 54.000 -0.027 0.000 0.880 207 D CB -0.292 40.498 40.800 -0.016 0.000 0.911 207 D HN 0.247 nan 8.370 nan 0.000 0.528 208 T N 2.397 116.914 114.554 -0.062 0.000 2.902 208 T HA 0.133 4.490 4.350 0.012 0.000 0.301 208 T C 0.268 174.921 174.700 -0.079 0.000 1.012 208 T CA 0.019 62.074 62.100 -0.075 0.000 1.151 208 T CB 0.819 69.619 68.868 -0.114 0.000 0.946 208 T HN 0.227 nan 8.240 nan 0.000 0.542 209 D N 1.138 121.509 120.400 -0.048 0.000 2.727 209 D HA 0.169 4.816 4.640 0.012 0.000 0.264 209 D C 0.877 177.168 176.300 -0.015 0.000 1.101 209 D CA -0.949 53.039 54.000 -0.019 0.000 1.122 209 D CB 0.083 40.899 40.800 0.026 0.000 1.390 209 D HN 0.337 nan 8.370 nan 0.000 0.606 210 Y N 0.431 120.678 120.300 -0.090 0.000 2.145 210 Y HA -0.157 4.400 4.550 0.011 0.000 0.286 210 Y C 2.420 178.312 175.900 -0.013 0.000 1.145 210 Y CA 2.441 60.492 58.100 -0.082 0.000 1.148 210 Y CB -0.225 38.212 38.460 -0.038 0.000 0.981 210 Y HN 0.319 nan 8.280 nan 0.000 0.507 211 S N 0.275 116.105 115.700 0.215 0.000 2.368 211 S HA -0.167 4.310 4.470 0.012 0.000 0.224 211 S C 2.033 176.663 174.600 0.050 0.000 1.029 211 S CA 1.606 59.897 58.200 0.151 0.000 0.988 211 S CB -0.450 62.827 63.200 0.129 0.000 0.838 211 S HN 0.449 nan 8.310 nan 0.000 0.462 212 I N 1.577 122.161 120.570 0.025 0.000 2.179 212 I HA -0.202 3.976 4.170 0.012 0.000 0.242 212 I C 2.684 178.794 176.117 -0.011 0.000 1.088 212 I CA 1.148 62.452 61.300 0.006 0.000 1.357 212 I CB -0.461 37.538 38.000 -0.002 0.000 1.051 212 I HN 0.264 nan 8.210 nan 0.000 0.409 213 A N 0.228 123.017 122.820 -0.052 0.000 1.898 213 A HA -0.256 4.071 4.320 0.012 0.000 0.216 213 A C 2.302 179.862 177.584 -0.040 0.000 1.181 213 A CA 1.854 53.860 52.037 -0.052 0.000 0.620 213 A CB -0.633 18.304 19.000 -0.105 0.000 0.819 213 A HN 0.495 nan 8.150 nan 0.000 0.442 214 E N -0.026 120.101 120.200 -0.122 0.000 2.058 214 E HA -0.151 4.206 4.350 0.012 0.000 0.194 214 E C 2.141 178.765 176.600 0.039 0.000 0.997 214 E CA 1.206 57.563 56.400 -0.071 0.000 0.801 214 E CB -0.293 29.347 29.700 -0.100 0.000 0.746 214 E HN 0.514 nan 8.360 nan 0.000 0.450 215 A N 1.177 124.017 122.820 0.033 0.000 1.902 215 A HA -0.132 4.195 4.320 0.012 0.000 0.217 215 A C 2.417 180.023 177.584 0.037 0.000 1.181 215 A CA 2.007 54.067 52.037 0.038 0.000 0.623 215 A CB -0.890 18.129 19.000 0.032 0.000 0.818 215 A HN 0.441 nan 8.150 nan 0.000 0.443 216 A N -1.492 121.355 122.820 0.046 0.000 1.902 216 A HA -0.026 4.301 4.320 0.012 0.000 0.217 216 A C 2.065 179.685 177.584 0.059 0.000 1.181 216 A CA 1.607 53.672 52.037 0.046 0.000 0.623 216 A CB -0.665 18.367 19.000 0.054 0.000 0.818 216 A HN 0.630 nan 8.150 nan 0.000 0.443 217 F N 1.174 121.107 119.950 -0.027 0.000 2.113 217 F HA -0.105 4.428 4.527 0.011 0.000 0.297 217 F C 1.969 177.744 175.800 -0.042 0.000 1.103 217 F CA 1.946 59.928 58.000 -0.031 0.000 1.248 217 F CB -0.357 38.615 39.000 -0.046 0.000 0.999 217 F HN 0.297 nan 8.300 nan 0.000 0.475 218 N N -0.266 118.460 118.700 0.044 0.000 2.459 218 N HA -0.097 4.650 4.740 0.012 0.000 0.181 218 N C 0.990 176.447 175.510 -0.087 0.000 1.046 218 N CA 0.480 53.514 53.050 -0.026 0.000 0.904 218 N CB -0.046 38.469 38.487 0.048 0.000 0.964 218 N HN 0.314 nan 8.380 nan 0.000 0.444 219 K N 0.088 120.440 120.400 -0.080 0.000 2.387 219 K HA 0.132 4.459 4.320 0.012 0.000 0.198 219 K C 0.713 177.248 176.600 -0.109 0.000 1.022 219 K CA 0.010 56.254 56.287 -0.073 0.000 1.128 219 K CB 0.821 33.301 32.500 -0.033 0.000 0.853 219 K HN 0.123 nan 8.250 nan 0.000 0.523 220 G N 2.013 110.695 108.800 -0.197 0.000 2.160 220 G HA2 -0.300 3.667 3.960 0.012 0.000 0.251 220 G HA3 -0.300 3.667 3.960 0.012 0.000 0.251 220 G C 0.414 175.240 174.900 -0.124 0.000 1.008 220 G CA 0.516 45.492 45.100 -0.208 0.000 0.724 220 G HN 0.468 nan 8.290 nan 0.000 0.514 221 E N -1.106 119.042 120.200 -0.086 0.000 2.276 221 E HA 0.157 4.514 4.350 0.012 0.000 0.193 221 E C 1.121 177.721 176.600 0.000 0.000 0.983 221 E CA 0.973 57.355 56.400 -0.030 0.000 0.861 221 E CB 0.482 30.177 29.700 -0.009 0.000 0.817 221 E HN 0.332 nan 8.360 nan 0.000 0.485 222 T N -1.400 113.163 114.554 0.015 0.000 2.893 222 T HA 0.492 4.849 4.350 0.012 0.000 0.291 222 T C 0.241 175.015 174.700 0.123 0.000 1.028 222 T CA -0.244 61.909 62.100 0.088 0.000 0.995 222 T CB 1.701 70.656 68.868 0.145 0.000 1.051 222 T HN -0.013 nan 8.240 nan 0.000 0.470 223 A N 4.085 126.998 122.820 0.154 0.000 2.072 223 A HA 0.440 4.767 4.320 0.012 0.000 0.216 223 A C 0.756 178.575 177.584 0.392 0.000 1.156 223 A CA 0.686 52.837 52.037 0.191 0.000 0.701 223 A CB -0.179 18.902 19.000 0.135 0.000 0.816 223 A HN 0.739 nan 8.150 nan 0.000 0.458 224 M N -1.929 117.893 119.600 0.371 0.000 2.531 224 M HA 0.454 4.941 4.480 0.012 0.000 0.286 224 M C -0.662 175.717 176.300 0.131 0.000 1.232 224 M CA -0.242 55.218 55.300 0.267 0.000 0.877 224 M CB 2.502 35.170 32.600 0.114 0.000 1.726 224 M HN 0.047 nan 8.290 nan 0.000 0.463 225 T N 1.109 115.561 114.554 -0.170 0.000 2.812 225 T HA 0.812 5.169 4.350 0.012 0.000 0.294 225 T C -1.856 172.757 174.700 -0.146 0.000 1.159 225 T CA -0.550 61.462 62.100 -0.146 0.000 1.008 225 T CB 1.477 70.153 68.868 -0.319 0.000 1.289 225 T HN 0.579 nan 8.240 nan 0.000 0.514 226 I N 3.465 124.009 120.570 -0.044 0.000 2.410 226 I HA 0.543 4.720 4.170 0.012 0.000 0.286 226 I C -0.227 175.985 176.117 0.158 0.000 1.009 226 I CA -0.691 60.587 61.300 -0.036 0.000 1.111 226 I CB 1.598 39.469 38.000 -0.216 0.000 1.262 226 I HN 0.477 nan 8.210 nan 0.000 0.443 227 N N 2.965 121.715 118.700 0.083 0.000 3.116 227 N HA 0.541 5.288 4.740 0.012 0.000 0.244 227 N C -0.912 174.483 175.510 -0.193 0.000 1.485 227 N CA -0.359 52.766 53.050 0.124 0.000 0.884 227 N CB 2.420 40.913 38.487 0.009 0.000 1.415 227 N HN 0.635 nan 8.380 nan 0.000 0.524 228 G N -0.059 108.297 108.800 -0.739 0.000 2.705 228 G HA2 0.483 4.450 3.960 0.012 0.000 0.299 228 G HA3 0.483 4.450 3.960 0.012 0.000 0.299 228 G C -1.958 171.905 174.900 -1.730 0.000 1.315 228 G CA -1.031 43.228 45.100 -1.402 0.000 1.045 228 G HN 0.325 nan 8.290 nan 0.000 0.517 229 P HA -0.080 nan 4.420 nan 0.000 0.218 229 P C 1.434 177.906 177.300 -1.379 0.000 1.149 229 P CA 1.487 63.317 63.100 -2.117 0.000 0.817 229 P CB -0.026 30.882 31.700 -1.320 0.000 0.785 230 W N 0.287 121.288 121.300 -0.498 0.000 2.341 230 W HA -0.062 4.604 4.660 0.010 0.000 0.283 230 W C 1.888 178.321 176.519 -0.143 0.000 1.215 230 W CA 1.069 58.264 57.345 -0.251 0.000 1.211 230 W CB -2.007 27.360 29.460 -0.155 0.000 1.131 230 W HN -0.134 nan 8.180 nan 0.000 0.552 231 A N 0.103 122.634 122.820 -0.483 0.000 2.119 231 A HA -0.015 4.312 4.320 0.012 0.000 0.216 231 A C 1.590 179.185 177.584 0.018 0.000 1.152 231 A CA 0.978 52.958 52.037 -0.094 0.000 0.708 231 A CB -1.203 17.707 19.000 -0.149 0.000 0.805 231 A HN 0.439 nan 8.150 nan 0.000 0.460 232 W N 0.186 121.425 121.300 -0.102 0.000 2.374 232 W HA -0.088 4.578 4.660 0.009 0.000 0.288 232 W C 2.716 179.230 176.519 -0.008 0.000 1.218 232 W CA 0.572 57.880 57.345 -0.062 0.000 1.245 232 W CB -1.462 28.023 29.460 0.042 0.000 1.126 232 W HN 0.449 nan 8.180 nan 0.000 0.545 233 S N 0.993 116.826 115.700 0.221 0.000 2.353 233 S HA -0.212 4.265 4.470 0.012 0.000 0.222 233 S C 1.762 176.428 174.600 0.109 0.000 1.035 233 S CA 1.909 60.200 58.200 0.152 0.000 1.025 233 S CB -0.357 62.904 63.200 0.102 0.000 0.902 233 S HN 0.138 nan 8.310 nan 0.000 0.440 234 N N 1.362 120.118 118.700 0.094 0.000 2.244 234 N HA 0.074 4.821 4.740 0.012 0.000 0.183 234 N C 1.735 177.272 175.510 0.045 0.000 1.016 234 N CA 1.289 54.383 53.050 0.073 0.000 0.866 234 N CB -0.515 38.026 38.487 0.091 0.000 0.980 234 N HN 0.535 nan 8.380 nan 0.000 0.430 235 I N 0.854 121.427 120.570 0.004 0.000 2.252 235 I HA -0.215 3.962 4.170 0.012 0.000 0.245 235 I C 1.449 177.554 176.117 -0.020 0.000 1.102 235 I CA 1.034 62.269 61.300 -0.109 0.000 1.385 235 I CB -0.270 37.430 38.000 -0.500 0.000 1.064 235 I HN -0.047 nan 8.210 nan 0.000 0.414 236 D N 0.819 121.271 120.400 0.087 0.000 2.123 236 D HA -0.158 4.490 4.640 0.012 0.000 0.196 236 D C 2.225 178.582 176.300 0.095 0.000 0.992 236 D CA 1.687 55.784 54.000 0.162 0.000 0.833 236 D CB -0.463 40.439 40.800 0.171 0.000 0.954 236 D HN 0.257 nan 8.370 nan 0.000 0.455 237 T N 0.045 114.641 114.554 0.070 0.000 2.833 237 T HA -0.145 4.212 4.350 0.012 0.000 0.269 237 T C 2.025 176.747 174.700 0.036 0.000 1.054 237 T CA 1.609 63.738 62.100 0.050 0.000 1.135 237 T CB -0.273 68.622 68.868 0.045 0.000 0.869 237 T HN 0.241 nan 8.240 nan 0.000 0.466 238 S N 0.766 116.484 115.700 0.030 0.000 2.481 238 S HA -0.056 4.421 4.470 0.012 0.000 0.231 238 S C 1.064 175.669 174.600 0.007 0.000 0.996 238 S CA 0.571 58.777 58.200 0.010 0.000 0.942 238 S CB -0.231 62.964 63.200 -0.009 0.000 0.768 238 S HN 0.311 nan 8.310 nan 0.000 0.520 239 K N -0.429 119.991 120.400 0.033 0.000 3.426 239 K HA -0.115 4.212 4.320 0.012 0.000 0.315 239 K C -0.062 176.554 176.600 0.027 0.000 1.293 239 K CA 0.781 57.090 56.287 0.036 0.000 0.955 239 K CB -2.955 29.553 32.500 0.014 0.000 1.238 239 K HN 0.486 nan 8.250 nan 0.000 0.441 240 V N 2.236 122.156 119.914 0.011 0.000 2.694 240 V HA -0.069 4.058 4.120 0.012 0.000 0.306 240 V C 1.124 177.274 176.094 0.093 0.000 1.054 240 V CA -0.049 62.236 62.300 -0.024 0.000 1.161 240 V CB 0.667 32.392 31.823 -0.163 0.000 0.916 240 V HN 0.255 nan 8.190 nan 0.000 0.490 241 N N 4.943 123.654 118.700 0.018 0.000 2.448 241 N HA 0.189 4.936 4.740 0.012 0.000 0.250 241 N C -0.836 174.672 175.510 -0.004 0.000 1.136 241 N CA -0.236 52.810 53.050 -0.007 0.000 0.953 241 N CB -0.103 38.352 38.487 -0.053 0.000 1.251 241 N HN 0.575 nan 8.380 nan 0.000 0.502 242 Y N 0.504 120.714 120.300 -0.149 0.000 2.549 242 Y HA 0.882 5.439 4.550 0.011 0.000 0.339 242 Y C 0.283 175.965 175.900 -0.365 0.000 1.053 242 Y CA -1.582 56.398 58.100 -0.200 0.000 1.105 242 Y CB 0.818 39.297 38.460 0.033 0.000 1.258 242 Y HN 0.258 nan 8.280 nan 0.000 0.478 243 G N 0.630 109.066 108.800 -0.606 0.000 2.473 243 G HA2 0.605 4.572 3.960 0.012 0.000 0.321 243 G HA3 0.605 4.572 3.960 0.012 0.000 0.321 243 G C -2.010 172.773 174.900 -0.195 0.000 1.200 243 G CA -1.180 43.566 45.100 -0.591 0.000 0.963 243 G HN 0.680 nan 8.290 nan 0.000 0.483 244 V N 0.401 120.258 119.914 -0.094 0.000 2.483 244 V HA 0.754 4.882 4.120 0.012 0.000 0.297 244 V C 0.152 176.278 176.094 0.053 0.000 1.027 244 V CA -0.456 61.844 62.300 0.001 0.000 0.855 244 V CB 1.236 32.968 31.823 -0.152 0.000 0.995 244 V HN 0.947 nan 8.190 nan 0.000 0.424 245 T N 2.608 117.220 114.554 0.096 0.000 2.754 245 T HA 0.500 4.858 4.350 0.012 0.000 0.296 245 T C -0.934 173.762 174.700 -0.006 0.000 1.205 245 T CA -0.323 61.804 62.100 0.046 0.000 1.009 245 T CB 2.007 70.904 68.868 0.048 0.000 1.368 245 T HN 0.524 nan 8.240 nan 0.000 0.509 246 V N 3.314 123.206 119.914 -0.037 0.000 2.673 246 V HA 0.326 4.453 4.120 0.012 0.000 0.303 246 V C 0.315 176.359 176.094 -0.084 0.000 1.046 246 V CA 0.083 62.354 62.300 -0.049 0.000 1.126 246 V CB -0.193 31.599 31.823 -0.052 0.000 0.934 246 V HN 0.713 nan 8.190 nan 0.000 0.487 247 L N 8.212 129.391 121.223 -0.073 0.000 2.482 247 L HA 0.260 4.607 4.340 0.012 0.000 0.273 247 L C -1.927 174.854 176.870 -0.148 0.000 1.228 247 L CA -1.293 53.477 54.840 -0.116 0.000 0.827 247 L CB 0.058 42.093 42.059 -0.040 0.000 1.099 247 L HN 0.549 nan 8.230 nan 0.000 0.494 248 P HA 0.095 nan 4.420 nan 0.000 0.272 248 P C -0.651 176.639 177.300 -0.018 0.000 1.223 248 P CA -0.478 62.434 63.100 -0.313 0.000 0.784 248 P CB 0.532 31.773 31.700 -0.766 0.000 0.923 249 T N -1.050 113.532 114.554 0.047 0.000 2.849 249 T HA 0.539 4.896 4.350 0.012 0.000 0.284 249 T C -0.749 174.147 174.700 0.327 0.000 1.004 249 T CA -0.321 61.867 62.100 0.147 0.000 1.021 249 T CB 0.236 69.127 68.868 0.039 0.000 1.013 249 T HN 0.213 nan 8.240 nan 0.000 0.527 250 F N 1.296 121.273 119.950 0.045 0.000 2.539 250 F HA 0.474 5.008 4.527 0.012 0.000 0.318 250 F C 0.387 176.121 175.800 -0.110 0.000 1.135 250 F CA -1.351 56.596 58.000 -0.088 0.000 0.915 250 F CB 1.362 40.213 39.000 -0.250 0.000 1.176 250 F HN 0.885 nan 8.300 nan 0.000 0.440 251 K N 4.495 124.444 120.400 -0.752 0.000 3.035 251 K HA -0.213 4.114 4.320 0.012 0.000 0.262 251 K C 0.932 177.368 176.600 -0.273 0.000 1.024 251 K CA 0.907 56.847 56.287 -0.578 0.000 0.748 251 K CB -1.681 30.363 32.500 -0.760 0.000 1.247 251 K HN 1.445 nan 8.250 nan 0.000 0.482 252 G N -0.664 108.036 108.800 -0.167 0.000 2.184 252 G HA2 -0.317 3.651 3.960 0.012 0.000 0.264 252 G HA3 -0.317 3.651 3.960 0.012 0.000 0.264 252 G C -0.096 174.766 174.900 -0.063 0.000 0.975 252 G CA 0.653 45.697 45.100 -0.093 0.000 0.642 252 G HN 0.316 nan 8.290 nan 0.000 0.536 253 Q N 0.449 120.214 119.800 -0.060 0.000 2.245 253 Q HA 0.512 4.859 4.340 0.012 0.000 0.256 253 Q C -2.535 173.475 176.000 0.016 0.000 0.942 253 Q CA -2.285 53.502 55.803 -0.027 0.000 0.896 253 Q CB 1.490 30.206 28.738 -0.036 0.000 1.272 253 Q HN 0.183 nan 8.270 nan 0.000 0.442 254 P HA 0.035 nan 4.420 nan 0.000 0.269 254 P C -0.388 176.938 177.300 0.044 0.000 1.209 254 P CA 0.164 63.279 63.100 0.024 0.000 0.776 254 P CB 0.550 32.252 31.700 0.003 0.000 0.876 255 S N 2.246 117.995 115.700 0.082 0.000 2.560 255 S HA 0.066 4.543 4.470 0.012 0.000 0.284 255 S C 0.409 175.018 174.600 0.014 0.000 1.327 255 S CA 0.070 58.317 58.200 0.079 0.000 1.055 255 S CB -0.135 63.168 63.200 0.172 0.000 0.868 255 S HN 0.286 nan 8.310 nan 0.000 0.506 256 K N 3.353 123.730 120.400 -0.038 0.000 2.606 256 K HA 0.255 4.582 4.320 0.012 0.000 0.196 256 K C -2.639 173.958 176.600 -0.005 0.000 1.048 256 K CA -1.760 54.506 56.287 -0.036 0.000 1.017 256 K CB 1.091 33.542 32.500 -0.081 0.000 1.413 256 K HN 0.402 nan 8.250 nan 0.000 0.568 257 P HA -0.008 nan 4.420 nan 0.000 0.269 257 P C -0.478 176.973 177.300 0.252 0.000 1.209 257 P CA -0.225 62.940 63.100 0.108 0.000 0.776 257 P CB 0.494 32.211 31.700 0.028 0.000 0.876 258 F N 1.606 121.735 119.950 0.298 0.000 2.445 258 F HA 0.103 4.637 4.527 0.012 0.000 0.359 258 F C 0.498 176.453 175.800 0.258 0.000 1.101 258 F CA -0.615 57.556 58.000 0.285 0.000 1.177 258 F CB 0.358 39.534 39.000 0.294 0.000 1.110 258 F HN -0.031 nan 8.300 nan 0.000 0.522 259 V N 4.406 124.613 119.914 0.490 0.000 2.432 259 V HA 0.555 4.682 4.120 0.012 0.000 0.275 259 V C 0.577 176.912 176.094 0.402 0.000 1.043 259 V CA -0.619 61.896 62.300 0.358 0.000 0.925 259 V CB 0.952 32.924 31.823 0.247 0.000 0.985 259 V HN 0.852 nan 8.190 nan 0.000 0.466 260 G N 3.333 112.354 108.800 0.369 0.000 2.388 260 G HA2 0.584 4.551 3.960 0.012 0.000 0.330 260 G HA3 0.584 4.551 3.960 0.012 0.000 0.330 260 G C -1.042 174.043 174.900 0.309 0.000 1.142 260 G CA -0.469 44.840 45.100 0.348 0.000 0.908 260 G HN 0.541 nan 8.290 nan 0.000 0.473 261 V N 3.426 123.596 119.914 0.427 0.000 2.328 261 V HA 0.205 4.332 4.120 0.012 0.000 0.278 261 V C 0.213 176.408 176.094 0.168 0.000 1.021 261 V CA -0.799 61.615 62.300 0.191 0.000 0.838 261 V CB 1.065 32.894 31.823 0.010 0.000 0.999 261 V HN 0.714 nan 8.190 nan 0.000 0.447 262 L N 5.845 127.131 121.223 0.105 0.000 2.559 262 L HA 0.291 4.639 4.340 0.012 0.000 0.274 262 L C 0.330 177.249 176.870 0.082 0.000 1.205 262 L CA 1.363 56.263 54.840 0.099 0.000 0.907 262 L CB 0.434 42.558 42.059 0.108 0.000 1.153 262 L HN 0.750 nan 8.230 nan 0.000 0.490 263 S N 3.265 118.997 115.700 0.053 0.000 2.569 263 S HA 0.885 5.362 4.470 0.012 0.000 0.280 263 S C -0.916 173.517 174.600 -0.279 0.000 1.111 263 S CA -0.343 57.746 58.200 -0.186 0.000 0.887 263 S CB 1.867 64.772 63.200 -0.490 0.000 1.095 263 S HN 0.910 nan 8.310 nan 0.000 0.476 264 A N 1.438 124.003 122.820 -0.425 0.000 2.310 264 A HA 0.788 5.115 4.320 0.012 0.000 0.304 264 A C 0.198 177.646 177.584 -0.227 0.000 1.231 264 A CA -0.565 51.097 52.037 -0.625 0.000 0.799 264 A CB 0.456 18.865 19.000 -0.985 0.000 1.162 264 A HN 0.904 nan 8.150 nan 0.000 0.486 265 G N 1.021 109.811 108.800 -0.017 0.000 2.434 265 G HA2 0.603 4.570 3.960 0.012 0.000 0.330 265 G HA3 0.603 4.570 3.960 0.012 0.000 0.330 265 G C -0.596 174.343 174.900 0.064 0.000 1.155 265 G CA -0.639 44.552 45.100 0.151 0.000 0.917 265 G HN 0.671 nan 8.290 nan 0.000 0.493 266 I N 1.446 122.074 120.570 0.097 0.000 2.378 266 I HA 0.144 4.321 4.170 0.012 0.000 0.291 266 I C -0.109 176.066 176.117 0.096 0.000 0.992 266 I CA -0.979 60.364 61.300 0.071 0.000 1.154 266 I CB 1.712 39.767 38.000 0.091 0.000 1.315 266 I HN 0.336 nan 8.210 nan 0.000 0.448 267 N N 4.551 123.306 118.700 0.092 0.000 2.411 267 N HA 0.008 4.755 4.740 0.012 0.000 0.265 267 N C 0.936 176.485 175.510 0.065 0.000 1.266 267 N CA 0.352 53.485 53.050 0.139 0.000 0.889 267 N CB 1.471 40.005 38.487 0.079 0.000 1.069 267 N HN 0.805 nan 8.380 nan 0.000 0.476 268 A N 4.085 126.943 122.820 0.064 0.000 2.024 268 A HA -0.120 4.207 4.320 0.012 0.000 0.220 268 A C 1.839 179.422 177.584 -0.002 0.000 1.164 268 A CA 1.902 53.958 52.037 0.032 0.000 0.643 268 A CB -0.469 18.549 19.000 0.030 0.000 0.806 268 A HN 0.758 nan 8.150 nan 0.000 0.451 269 A N -0.802 121.999 122.820 -0.031 0.000 2.251 269 A HA 0.343 4.671 4.320 0.012 0.000 0.209 269 A C 1.340 178.899 177.584 -0.042 0.000 1.187 269 A CA 0.688 52.696 52.037 -0.049 0.000 0.823 269 A CB -0.483 18.465 19.000 -0.088 0.000 0.846 269 A HN 0.445 nan 8.150 nan 0.000 0.486 270 S N 1.240 116.922 115.700 -0.029 0.000 2.533 270 S HA 0.263 4.740 4.470 0.012 0.000 0.282 270 S C -1.352 173.239 174.600 -0.015 0.000 1.304 270 S CA -0.855 57.329 58.200 -0.027 0.000 1.063 270 S CB 0.718 63.907 63.200 -0.019 0.000 0.881 270 S HN 0.320 nan 8.310 nan 0.000 0.493 271 P HA 0.187 nan 4.420 nan 0.000 0.257 271 P C -0.435 176.867 177.300 0.003 0.000 1.325 271 P CA 0.078 63.175 63.100 -0.006 0.000 0.850 271 P CB -0.024 31.670 31.700 -0.010 0.000 1.324 272 N N 0.350 119.052 118.700 0.003 0.000 2.480 272 N HA 0.126 4.873 4.740 0.012 0.000 0.281 272 N C 0.931 176.456 175.510 0.023 0.000 1.381 272 N CA -0.229 52.830 53.050 0.015 0.000 0.903 272 N CB 0.645 39.134 38.487 0.003 0.000 1.274 272 N HN 0.167 nan 8.380 nan 0.000 0.505 273 K N 0.677 121.093 120.400 0.028 0.000 2.057 273 K HA -0.157 4.170 4.320 0.012 0.000 0.207 273 K C 1.652 178.286 176.600 0.056 0.000 1.049 273 K CA 1.185 57.497 56.287 0.040 0.000 0.931 273 K CB 0.266 32.790 32.500 0.040 0.000 0.714 273 K HN 0.019 nan 8.250 nan 0.000 0.440 274 E N 1.460 121.694 120.200 0.057 0.000 2.072 274 E HA -0.105 4.253 4.350 0.012 0.000 0.191 274 E C 1.808 178.468 176.600 0.099 0.000 0.985 274 E CA 1.059 57.502 56.400 0.070 0.000 0.801 274 E CB -0.210 29.526 29.700 0.061 0.000 0.750 274 E HN 0.193 nan 8.360 nan 0.000 0.452 275 L N -0.200 121.089 121.223 0.110 0.000 2.046 275 L HA -0.170 4.177 4.340 0.012 0.000 0.208 275 L C 2.464 179.399 176.870 0.109 0.000 1.077 275 L CA 1.206 56.155 54.840 0.183 0.000 0.747 275 L CB -0.574 41.592 42.059 0.179 0.000 0.896 275 L HN 0.212 nan 8.230 nan 0.000 0.432 276 A N 0.103 122.945 122.820 0.038 0.000 1.902 276 A HA -0.224 4.103 4.320 0.012 0.000 0.217 276 A C 2.302 179.903 177.584 0.028 0.000 1.181 276 A CA 1.711 53.748 52.037 -0.001 0.000 0.623 276 A CB -0.323 18.679 19.000 0.003 0.000 0.818 276 A HN 0.325 nan 8.150 nan 0.000 0.443 277 K N -0.343 120.088 120.400 0.052 0.000 2.097 277 K HA -0.134 4.193 4.320 0.012 0.000 0.206 277 K C 1.996 178.577 176.600 -0.032 0.000 1.049 277 K CA 1.505 57.804 56.287 0.021 0.000 0.933 277 K CB -0.166 32.390 32.500 0.093 0.000 0.717 277 K HN 0.608 nan 8.250 nan 0.000 0.442 278 E N 0.171 120.424 120.200 0.088 0.000 2.051 278 E HA -0.205 4.152 4.350 0.012 0.000 0.192 278 E C 1.839 178.591 176.600 0.254 0.000 0.991 278 E CA 1.167 57.689 56.400 0.204 0.000 0.799 278 E CB -0.160 29.763 29.700 0.372 0.000 0.748 278 E HN 0.222 nan 8.360 nan 0.000 0.449 279 F N 1.405 121.296 119.950 -0.098 0.000 2.095 279 F HA -0.202 4.334 4.527 0.014 0.000 0.298 279 F C 1.917 177.648 175.800 -0.115 0.000 1.104 279 F CA 1.401 59.179 58.000 -0.369 0.000 1.232 279 F CB -0.135 38.355 39.000 -0.850 0.000 0.987 279 F HN -0.084 nan 8.300 nan 0.000 0.475 280 L N -0.183 120.915 121.223 -0.208 0.000 2.044 280 L HA -0.147 4.200 4.340 0.012 0.000 0.205 280 L C 2.407 179.028 176.870 -0.416 0.000 1.075 280 L CA 1.585 56.187 54.840 -0.397 0.000 0.747 280 L CB -0.719 40.969 42.059 -0.617 0.000 0.903 280 L HN 0.154 nan 8.230 nan 0.000 0.435 281 E N -0.085 119.852 120.200 -0.438 0.000 2.112 281 E HA -0.111 4.246 4.350 0.012 0.000 0.190 281 E C 1.427 177.988 176.600 -0.064 0.000 0.979 281 E CA 0.840 57.007 56.400 -0.389 0.000 0.814 281 E CB 0.061 29.341 29.700 -0.700 0.000 0.762 281 E HN 0.455 nan 8.360 nan 0.000 0.460 282 N N -1.001 117.675 118.700 -0.040 0.000 2.282 282 N HA 0.034 4.781 4.740 0.012 0.000 0.185 282 N C 0.561 175.872 175.510 -0.332 0.000 1.099 282 N CA 0.597 53.595 53.050 -0.087 0.000 0.878 282 N CB 0.411 38.896 38.487 -0.004 0.000 0.993 282 N HN 0.195 nan 8.380 nan 0.000 0.481 283 Y N -0.677 119.521 120.300 -0.169 0.000 2.769 283 Y HA 0.238 4.795 4.550 0.013 0.000 0.266 283 Y C 1.704 177.406 175.900 -0.331 0.000 1.091 283 Y CA -0.316 57.644 58.100 -0.233 0.000 1.272 283 Y CB -0.270 38.027 38.460 -0.272 0.000 1.469 283 Y HN -0.144 nan 8.280 nan 0.000 0.475 284 L N 0.341 121.345 121.223 -0.366 0.000 2.023 284 L HA 0.077 4.424 4.340 0.012 0.000 0.205 284 L C 0.794 177.600 176.870 -0.106 0.000 1.073 284 L CA 1.808 56.490 54.840 -0.264 0.000 0.745 284 L CB -0.568 41.329 42.059 -0.270 0.000 0.900 284 L HN 0.131 nan 8.230 nan 0.000 0.435 285 L N 1.383 122.571 121.223 -0.057 0.000 2.672 285 L HA 0.189 4.536 4.340 0.012 0.000 0.238 285 L C -0.119 176.760 176.870 0.016 0.000 1.392 285 L CA -0.088 54.773 54.840 0.034 0.000 1.238 285 L CB -1.260 40.910 42.059 0.186 0.000 1.548 285 L HN 0.403 nan 8.230 nan 0.000 0.423 286 T N -6.315 108.206 114.554 -0.055 0.000 2.883 286 T HA 0.285 4.643 4.350 0.012 0.000 0.296 286 T C 0.575 175.188 174.700 -0.146 0.000 1.117 286 T CA -0.871 61.179 62.100 -0.082 0.000 1.006 286 T CB 2.049 70.851 68.868 -0.109 0.000 1.191 286 T HN -0.033 nan 8.240 nan 0.000 0.508 287 D N 0.490 120.800 120.400 -0.150 0.000 2.116 287 D HA -0.139 4.508 4.640 0.012 0.000 0.193 287 D C 1.656 177.723 176.300 -0.388 0.000 0.998 287 D CA 1.684 55.516 54.000 -0.281 0.000 0.836 287 D CB -0.041 40.687 40.800 -0.119 0.000 0.951 287 D HN 0.862 nan 8.370 nan 0.000 0.449 288 E N 0.081 120.152 120.200 -0.214 0.000 2.106 288 E HA -0.091 4.266 4.350 0.012 0.000 0.192 288 E C 2.108 178.614 176.600 -0.156 0.000 0.984 288 E CA 1.045 57.347 56.400 -0.164 0.000 0.806 288 E CB -0.154 29.493 29.700 -0.088 0.000 0.750 288 E HN 0.262 nan 8.360 nan 0.000 0.458 289 G N 1.188 109.899 108.800 -0.148 0.000 2.404 289 G HA2 -0.210 3.757 3.960 0.012 0.000 0.215 289 G HA3 -0.210 3.757 3.960 0.012 0.000 0.215 289 G C 1.558 176.387 174.900 -0.119 0.000 1.174 289 G CA 0.486 45.523 45.100 -0.105 0.000 0.780 289 G HN 0.188 nan 8.290 nan 0.000 0.537 290 L N 0.174 121.281 121.223 -0.193 0.000 2.156 290 L HA 0.021 4.369 4.340 0.012 0.000 0.208 290 L C 2.712 179.464 176.870 -0.197 0.000 1.095 290 L CA 1.116 55.869 54.840 -0.146 0.000 0.770 290 L CB -0.343 41.667 42.059 -0.082 0.000 0.914 290 L HN 0.370 nan 8.230 nan 0.000 0.439 291 E N 0.769 120.681 120.200 -0.480 0.000 2.085 291 E HA -0.264 4.093 4.350 0.012 0.000 0.194 291 E C 2.226 178.802 176.600 -0.039 0.000 0.994 291 E CA 1.345 57.595 56.400 -0.251 0.000 0.801 291 E CB 0.036 29.571 29.700 -0.276 0.000 0.743 291 E HN 0.451 nan 8.360 nan 0.000 0.453 292 A N 0.467 123.254 122.820 -0.056 0.000 1.877 292 A HA -0.152 4.175 4.320 0.012 0.000 0.216 292 A C 2.402 179.989 177.584 0.006 0.000 1.186 292 A CA 1.641 53.673 52.037 -0.008 0.000 0.620 292 A CB -0.664 18.337 19.000 -0.000 0.000 0.822 292 A HN 0.235 nan 8.150 nan 0.000 0.443 293 V N 0.424 120.341 119.914 0.005 0.000 2.323 293 V HA -0.221 3.907 4.120 0.012 0.000 0.244 293 V C 2.371 178.486 176.094 0.035 0.000 1.041 293 V CA 2.248 64.553 62.300 0.007 0.000 1.025 293 V CB -1.091 30.736 31.823 0.007 0.000 0.656 293 V HN 0.736 nan 8.190 nan 0.000 0.451 294 N N 0.188 118.942 118.700 0.091 0.000 2.244 294 N HA -0.158 4.589 4.740 0.012 0.000 0.183 294 N C 1.784 177.366 175.510 0.121 0.000 1.016 294 N CA 1.228 54.363 53.050 0.142 0.000 0.866 294 N CB -0.125 38.529 38.487 0.279 0.000 0.980 294 N HN 0.386 nan 8.380 nan 0.000 0.430 295 K N -0.353 120.108 120.400 0.102 0.000 2.211 295 K HA -0.111 4.216 4.320 0.012 0.000 0.203 295 K C 1.031 177.661 176.600 0.050 0.000 1.050 295 K CA 0.965 57.303 56.287 0.084 0.000 0.945 295 K CB -0.019 32.523 32.500 0.070 0.000 0.732 295 K HN 0.308 nan 8.250 nan 0.000 0.451 296 D N 0.700 121.111 120.400 0.018 0.000 2.107 296 D HA -0.041 4.606 4.640 0.012 0.000 0.204 296 D C -0.026 176.262 176.300 -0.020 0.000 0.978 296 D CA 1.297 55.279 54.000 -0.029 0.000 0.852 296 D CB 0.456 41.206 40.800 -0.084 0.000 1.008 296 D HN -0.188 nan 8.370 nan 0.000 0.458 297 K N 0.517 120.911 120.400 -0.011 0.000 2.471 297 K HA 0.416 4.743 4.320 0.012 0.000 0.252 297 K C -2.644 173.981 176.600 0.042 0.000 0.938 297 K CA -2.188 54.112 56.287 0.022 0.000 0.796 297 K CB 1.934 34.441 32.500 0.012 0.000 1.161 297 K HN -0.014 nan 8.250 nan 0.000 0.425 298 P HA 0.112 nan 4.420 nan 0.000 0.265 298 P C 0.623 177.898 177.300 -0.041 0.000 1.193 298 P CA 0.022 63.139 63.100 0.028 0.000 0.765 298 P CB 0.595 32.324 31.700 0.048 0.000 0.823 299 L N 1.911 123.150 121.223 0.027 0.000 2.341 299 L HA 0.151 4.498 4.340 0.012 0.000 0.214 299 L C 1.574 178.453 176.870 0.014 0.000 1.115 299 L CA 1.214 56.083 54.840 0.049 0.000 0.820 299 L CB -0.711 41.410 42.059 0.103 0.000 0.944 299 L HN 0.750 nan 8.230 nan 0.000 0.452 300 G N -0.167 108.612 108.800 -0.036 0.000 2.601 300 G HA2 -0.180 3.787 3.960 0.012 0.000 0.224 300 G HA3 -0.180 3.787 3.960 0.012 0.000 0.224 300 G C -0.313 174.632 174.900 0.075 0.000 1.171 300 G CA -0.279 44.811 45.100 -0.016 0.000 1.009 300 G HN 0.355 nan 8.290 nan 0.000 0.589 301 A N 0.835 123.704 122.820 0.082 0.000 2.366 301 A HA 0.736 5.063 4.320 0.012 0.000 0.322 301 A C 0.793 178.446 177.584 0.115 0.000 1.397 301 A CA 0.556 52.645 52.037 0.087 0.000 0.984 301 A CB -0.134 18.908 19.000 0.071 0.000 1.149 301 A HN 2.265 nan 8.150 nan 0.000 0.540 302 V N 0.619 120.607 119.914 0.122 0.000 2.924 302 V HA 0.490 4.617 4.120 0.012 0.000 0.305 302 V C 1.225 177.433 176.094 0.189 0.000 1.073 302 V CA 0.363 62.754 62.300 0.152 0.000 1.098 302 V CB 0.652 32.592 31.823 0.196 0.000 1.000 302 V HN 1.031 nan 8.190 nan 0.000 0.484 303 A N 3.372 126.264 122.820 0.120 0.000 2.014 303 A HA 0.171 4.498 4.320 0.012 0.000 0.218 303 A C 1.194 178.772 177.584 -0.011 0.000 1.163 303 A CA 0.663 52.734 52.037 0.057 0.000 0.652 303 A CB -0.467 18.466 19.000 -0.111 0.000 0.808 303 A HN 1.008 nan 8.150 nan 0.000 0.449 304 L N 0.939 122.163 121.223 0.002 0.000 2.385 304 L HA 0.177 4.525 4.340 0.012 0.000 0.281 304 L C 1.056 177.878 176.870 -0.079 0.000 1.106 304 L CA 0.175 54.972 54.840 -0.071 0.000 0.856 304 L CB 0.356 42.423 42.059 0.013 0.000 1.186 304 L HN 0.271 nan 8.230 nan 0.000 0.453 305 K N 1.626 121.825 120.400 -0.334 0.000 2.044 305 K HA -0.200 4.127 4.320 0.012 0.000 0.210 305 K C 1.998 178.551 176.600 -0.079 0.000 1.049 305 K CA 1.865 57.905 56.287 -0.411 0.000 0.927 305 K CB -0.215 31.943 32.500 -0.570 0.000 0.713 305 K HN 0.895 nan 8.250 nan 0.000 0.443 306 S N 0.391 116.062 115.700 -0.048 0.000 2.368 306 S HA -0.217 4.261 4.470 0.012 0.000 0.225 306 S C 2.086 176.758 174.600 0.120 0.000 1.030 306 S CA 1.051 59.267 58.200 0.026 0.000 0.999 306 S CB -0.636 62.573 63.200 0.015 0.000 0.844 306 S HN 0.343 nan 8.310 nan 0.000 0.459 307 Y N 2.911 123.209 120.300 -0.003 0.000 2.286 307 Y HA 0.107 4.662 4.550 0.008 0.000 0.293 307 Y C 2.946 178.883 175.900 0.061 0.000 1.124 307 Y CA 1.223 59.338 58.100 0.026 0.000 1.178 307 Y CB -1.123 37.349 38.460 0.021 0.000 1.010 307 Y HN 0.464 nan 8.280 nan 0.000 0.536 308 E N 0.733 120.964 120.200 0.051 0.000 2.118 308 E HA -0.291 4.066 4.350 0.012 0.000 0.195 308 E C 2.048 178.660 176.600 0.019 0.000 0.992 308 E CA 1.631 58.057 56.400 0.044 0.000 0.804 308 E CB -0.972 28.896 29.700 0.280 0.000 0.741 308 E HN 0.735 nan 8.360 nan 0.000 0.458 309 E N -0.089 120.145 120.200 0.057 0.000 2.110 309 E HA -0.233 4.124 4.350 0.012 0.000 0.193 309 E C 2.183 178.781 176.600 -0.004 0.000 0.988 309 E CA 1.311 57.737 56.400 0.044 0.000 0.804 309 E CB -0.110 29.623 29.700 0.055 0.000 0.745 309 E HN 0.728 nan 8.360 nan 0.000 0.458 310 E N 0.126 120.308 120.200 -0.031 0.000 2.110 310 E HA -0.156 4.201 4.350 0.012 0.000 0.193 310 E C 2.086 178.623 176.600 -0.105 0.000 0.988 310 E CA 0.920 57.293 56.400 -0.046 0.000 0.804 310 E CB 0.036 29.737 29.700 0.002 0.000 0.745 310 E HN 0.365 nan 8.360 nan 0.000 0.458 311 L N -0.007 121.097 121.223 -0.199 0.000 2.529 311 L HA 0.134 4.481 4.340 0.012 0.000 0.223 311 L C 2.355 179.180 176.870 -0.076 0.000 1.113 311 L CA 0.064 54.801 54.840 -0.172 0.000 0.861 311 L CB -0.130 41.761 42.059 -0.279 0.000 1.012 311 L HN 0.086 nan 8.230 nan 0.000 0.461 312 A N 1.683 124.473 122.820 -0.050 0.000 1.978 312 A HA -0.226 4.101 4.320 0.012 0.000 0.220 312 A C 2.294 179.865 177.584 -0.023 0.000 1.170 312 A CA 1.805 53.831 52.037 -0.019 0.000 0.636 312 A CB -0.404 18.597 19.000 0.001 0.000 0.810 312 A HN 0.545 nan 8.150 nan 0.000 0.448 313 K N -0.147 120.235 120.400 -0.028 0.000 2.442 313 K HA -0.125 4.202 4.320 0.012 0.000 0.198 313 K C -0.051 176.520 176.600 -0.048 0.000 1.044 313 K CA 0.884 57.152 56.287 -0.033 0.000 0.948 313 K CB -0.375 32.107 32.500 -0.030 0.000 0.762 313 K HN 0.281 nan 8.250 nan 0.000 0.472 314 D N 2.867 123.236 120.400 -0.052 0.000 2.382 314 D HA 0.034 4.681 4.640 0.012 0.000 0.259 314 D C -1.420 174.821 176.300 -0.098 0.000 1.224 314 D CA -2.252 51.700 54.000 -0.080 0.000 0.894 314 D CB 1.467 42.230 40.800 -0.062 0.000 1.127 314 D HN 0.025 nan 8.370 nan 0.000 0.487 315 P HA -0.115 nan 4.420 nan 0.000 0.222 315 P C 1.058 178.262 177.300 -0.160 0.000 1.147 315 P CA 0.822 63.846 63.100 -0.126 0.000 0.790 315 P CB 0.352 31.970 31.700 -0.137 0.000 0.780 316 R N -0.389 119.941 120.500 -0.282 0.000 2.092 316 R HA 0.000 4.347 4.340 0.012 0.000 0.231 316 R C 2.519 178.764 176.300 -0.092 0.000 1.119 316 R CA 1.087 56.926 56.100 -0.434 0.000 0.970 316 R CB -0.744 28.849 30.300 -1.179 0.000 0.864 316 R HN 0.254 nan 8.270 nan 0.000 0.440 317 I N 0.617 121.197 120.570 0.017 0.000 2.286 317 I HA -0.188 3.989 4.170 0.012 0.000 0.245 317 I C 2.629 178.787 176.117 0.068 0.000 1.104 317 I CA 0.954 62.344 61.300 0.151 0.000 1.397 317 I CB -0.458 37.611 38.000 0.115 0.000 1.072 317 I HN 0.164 nan 8.210 nan 0.000 0.417 318 A N 1.080 123.905 122.820 0.008 0.000 1.892 318 A HA -0.247 4.080 4.320 0.012 0.000 0.218 318 A C 2.543 180.128 177.584 0.001 0.000 1.188 318 A CA 2.215 54.247 52.037 -0.008 0.000 0.631 318 A CB -0.876 18.107 19.000 -0.029 0.000 0.822 318 A HN 0.446 nan 8.150 nan 0.000 0.447 319 A N -1.264 121.558 122.820 0.003 0.000 1.898 319 A HA -0.047 4.280 4.320 0.012 0.000 0.216 319 A C 2.294 179.908 177.584 0.050 0.000 1.181 319 A CA 2.213 54.259 52.037 0.015 0.000 0.620 319 A CB -1.270 17.734 19.000 0.005 0.000 0.819 319 A HN 0.446 nan 8.150 nan 0.000 0.442 320 T N 0.416 115.034 114.554 0.106 0.000 2.684 320 T HA -0.201 4.156 4.350 0.012 0.000 0.267 320 T C 1.948 176.682 174.700 0.056 0.000 1.036 320 T CA 1.918 64.088 62.100 0.117 0.000 1.148 320 T CB -0.353 68.627 68.868 0.187 0.000 0.863 320 T HN 0.459 nan 8.240 nan 0.000 0.436 321 M N 0.678 120.298 119.600 0.033 0.000 2.175 321 M HA -0.073 4.415 4.480 0.012 0.000 0.264 321 M C 2.502 178.788 176.300 -0.024 0.000 1.063 321 M CA 1.430 56.722 55.300 -0.012 0.000 1.119 321 M CB -0.449 32.130 32.600 -0.035 0.000 1.377 321 M HN 0.341 nan 8.290 nan 0.000 0.415 322 E N 0.970 121.162 120.200 -0.014 0.000 2.058 322 E HA -0.221 4.136 4.350 0.012 0.000 0.194 322 E C 1.715 178.308 176.600 -0.012 0.000 0.997 322 E CA 1.343 57.732 56.400 -0.019 0.000 0.801 322 E CB 0.068 29.758 29.700 -0.017 0.000 0.746 322 E HN 0.453 nan 8.360 nan 0.000 0.450 323 N N 0.342 119.043 118.700 0.002 0.000 2.188 323 N HA -0.140 4.607 4.740 0.012 0.000 0.184 323 N C 1.735 177.256 175.510 0.018 0.000 1.018 323 N CA 1.187 54.243 53.050 0.009 0.000 0.858 323 N CB -0.326 38.170 38.487 0.015 0.000 0.989 323 N HN 0.259 nan 8.380 nan 0.000 0.426 324 A N 1.397 124.228 122.820 0.019 0.000 1.908 324 A HA -0.184 4.143 4.320 0.012 0.000 0.218 324 A C 2.113 179.697 177.584 0.001 0.000 1.181 324 A CA 1.373 53.425 52.037 0.025 0.000 0.627 324 A CB -0.611 18.394 19.000 0.010 0.000 0.818 324 A HN 0.358 nan 8.150 nan 0.000 0.445 325 Q N -0.780 119.002 119.800 -0.030 0.000 2.297 325 Q HA -0.065 4.282 4.340 0.012 0.000 0.204 325 Q C 1.652 177.639 176.000 -0.022 0.000 0.962 325 Q CA 1.241 57.017 55.803 -0.046 0.000 0.879 325 Q CB -0.064 28.633 28.738 -0.068 0.000 0.947 325 Q HN 0.631 nan 8.270 nan 0.000 0.462 326 K N -0.125 120.270 120.400 -0.008 0.000 2.418 326 K HA 0.046 4.373 4.320 0.012 0.000 0.195 326 K C 0.952 177.561 176.600 0.014 0.000 1.035 326 K CA 0.410 56.696 56.287 -0.002 0.000 1.003 326 K CB 0.441 32.940 32.500 -0.003 0.000 0.793 326 K HN 0.142 nan 8.250 nan 0.000 0.494 327 G N 0.602 109.423 108.800 0.035 0.000 2.695 327 G HA2 0.260 4.227 3.960 0.012 0.000 0.213 327 G HA3 0.260 4.227 3.960 0.012 0.000 0.213 327 G C -1.147 173.813 174.900 0.100 0.000 1.406 327 G CA -0.271 44.872 45.100 0.071 0.000 1.049 327 G HN 0.104 nan 8.290 nan 0.000 0.573 328 E N -1.381 118.934 120.200 0.190 0.000 2.335 328 E HA 0.301 4.658 4.350 0.012 0.000 0.280 328 E C -0.888 175.940 176.600 0.381 0.000 0.918 328 E CA -0.780 55.763 56.400 0.239 0.000 0.765 328 E CB 2.507 32.355 29.700 0.247 0.000 1.218 328 E HN 0.432 nan 8.360 nan 0.000 0.425 329 I N 4.325 125.054 120.570 0.265 0.000 2.845 329 I HA -0.041 4.136 4.170 0.012 0.000 0.296 329 I C 0.189 176.493 176.117 0.313 0.000 1.216 329 I CA 0.376 61.841 61.300 0.274 0.000 1.438 329 I CB 0.318 38.407 38.000 0.148 0.000 1.342 329 I HN 0.663 nan 8.210 nan 0.000 0.577 330 M N 8.914 128.642 119.600 0.212 0.000 2.245 330 M HA 0.194 4.682 4.480 0.012 0.000 0.344 330 M C -2.107 174.131 176.300 -0.103 0.000 1.170 330 M CA -1.275 53.827 55.300 -0.330 0.000 1.135 330 M CB 0.011 32.359 32.600 -0.420 0.000 1.574 330 M HN 0.385 nan 8.290 nan 0.000 0.452 331 P HA 0.007 nan 4.420 nan 0.000 0.269 331 P C -0.377 176.790 177.300 -0.222 0.000 1.215 331 P CA 0.063 62.908 63.100 -0.425 0.000 0.780 331 P CB 0.329 31.435 31.700 -0.990 0.000 0.898 332 N N 1.558 120.244 118.700 -0.024 0.000 2.204 332 N HA 0.040 4.787 4.740 0.012 0.000 0.219 332 N C 0.397 175.879 175.510 -0.046 0.000 1.151 332 N CA -0.240 52.818 53.050 0.013 0.000 0.867 332 N CB -0.719 37.898 38.487 0.217 0.000 1.043 332 N HN 0.401 nan 8.380 nan 0.000 0.516 333 I N -2.462 118.057 120.570 -0.085 0.000 2.938 333 I HA 0.262 4.440 4.170 0.012 0.000 0.285 333 I C -1.515 174.517 176.117 -0.142 0.000 1.182 333 I CA -1.574 59.700 61.300 -0.043 0.000 1.388 333 I CB 0.329 38.255 38.000 -0.123 0.000 1.390 333 I HN -0.307 nan 8.210 nan 0.000 0.600 334 P HA -0.164 nan 4.420 nan 0.000 0.218 334 P C 1.224 178.478 177.300 -0.076 0.000 1.146 334 P CA 1.163 64.201 63.100 -0.103 0.000 0.813 334 P CB -0.045 31.629 31.700 -0.042 0.000 0.778 335 Q N -1.663 118.063 119.800 -0.123 0.000 2.437 335 Q HA -0.040 4.307 4.340 0.012 0.000 0.210 335 Q C 1.878 177.907 176.000 0.049 0.000 0.972 335 Q CA 0.889 56.646 55.803 -0.076 0.000 0.903 335 Q CB -0.662 27.889 28.738 -0.312 0.000 0.967 335 Q HN 0.264 nan 8.270 nan 0.000 0.486 336 M N -0.063 119.511 119.600 -0.043 0.000 2.149 336 M HA -0.151 4.336 4.480 0.012 0.000 0.261 336 M C 2.132 178.501 176.300 0.116 0.000 1.064 336 M CA 1.733 57.025 55.300 -0.013 0.000 1.102 336 M CB -1.150 31.368 32.600 -0.136 0.000 1.369 336 M HN 0.215 nan 8.290 nan 0.000 0.408 337 S N 0.360 116.135 115.700 0.125 0.000 2.368 337 S HA -0.070 4.407 4.470 0.012 0.000 0.225 337 S C 2.138 176.884 174.600 0.243 0.000 1.030 337 S CA 1.266 59.559 58.200 0.154 0.000 0.999 337 S CB -0.861 62.424 63.200 0.142 0.000 0.844 337 S HN 0.454 nan 8.310 nan 0.000 0.459 338 A N 1.455 124.447 122.820 0.286 0.000 1.940 338 A HA 0.018 4.346 4.320 0.012 0.000 0.219 338 A C 1.967 179.706 177.584 0.258 0.000 1.176 338 A CA 1.552 53.776 52.037 0.313 0.000 0.631 338 A CB -1.116 18.025 19.000 0.234 0.000 0.814 338 A HN 0.611 nan 8.150 nan 0.000 0.446 339 F N -0.940 119.054 119.950 0.073 0.000 2.095 339 F HA -0.200 4.334 4.527 0.012 0.000 0.298 339 F C 2.044 177.788 175.800 -0.094 0.000 1.104 339 F CA 1.850 59.789 58.000 -0.101 0.000 1.232 339 F CB -0.483 38.332 39.000 -0.309 0.000 0.987 339 F HN 0.395 nan 8.300 nan 0.000 0.475 340 W N -0.989 120.256 121.300 -0.092 0.000 2.381 340 W HA -0.204 4.463 4.660 0.012 0.000 0.301 340 W C 2.341 178.710 176.519 -0.249 0.000 1.205 340 W CA 0.970 58.156 57.345 -0.265 0.000 1.285 340 W CB -0.747 28.599 29.460 -0.188 0.000 1.133 340 W HN 0.051 nan 8.180 nan 0.000 0.521 341 Y N 0.151 120.562 120.300 0.184 0.000 2.181 341 Y HA -0.239 4.319 4.550 0.012 0.000 0.288 341 Y C 2.461 178.381 175.900 0.033 0.000 1.146 341 Y CA 1.493 59.653 58.100 0.098 0.000 1.164 341 Y CB -1.494 37.015 38.460 0.081 0.000 0.982 341 Y HN -0.058 nan 8.280 nan 0.000 0.515 342 A N -0.413 122.484 122.820 0.128 0.000 1.877 342 A HA -0.137 4.190 4.320 0.012 0.000 0.216 342 A C 2.395 179.954 177.584 -0.043 0.000 1.186 342 A CA 2.060 54.112 52.037 0.024 0.000 0.620 342 A CB -1.175 17.814 19.000 -0.018 0.000 0.822 342 A HN 0.248 nan 8.150 nan 0.000 0.443 343 V N 0.007 119.814 119.914 -0.178 0.000 2.548 343 V HA -0.203 3.924 4.120 0.012 0.000 0.249 343 V C 2.585 178.710 176.094 0.052 0.000 1.055 343 V CA 2.048 64.272 62.300 -0.126 0.000 1.065 343 V CB -0.869 30.745 31.823 -0.348 0.000 0.681 343 V HN 0.691 nan 8.190 nan 0.000 0.462 344 R N 0.278 120.840 120.500 0.103 0.000 2.083 344 R HA -0.190 4.157 4.340 0.012 0.000 0.237 344 R C 2.306 178.673 176.300 0.112 0.000 1.137 344 R CA 2.322 58.508 56.100 0.144 0.000 0.951 344 R CB -0.561 29.835 30.300 0.160 0.000 0.851 344 R HN 0.491 nan 8.270 nan 0.000 0.434 345 T N 0.496 115.109 114.554 0.097 0.000 2.777 345 T HA -0.059 4.299 4.350 0.012 0.000 0.266 345 T C 1.805 176.536 174.700 0.052 0.000 1.040 345 T CA 1.229 63.373 62.100 0.073 0.000 1.141 345 T CB -0.301 68.607 68.868 0.066 0.000 0.868 345 T HN 0.489 nan 8.240 nan 0.000 0.444 346 A N 1.040 123.887 122.820 0.044 0.000 1.883 346 A HA -0.077 4.250 4.320 0.012 0.000 0.217 346 A C 2.577 180.187 177.584 0.043 0.000 1.186 346 A CA 1.548 53.605 52.037 0.034 0.000 0.624 346 A CB -1.053 17.962 19.000 0.024 0.000 0.822 346 A HN 0.357 nan 8.150 nan 0.000 0.444 347 V N 0.040 119.994 119.914 0.067 0.000 2.358 347 V HA -0.240 3.887 4.120 0.012 0.000 0.246 347 V C 2.423 178.549 176.094 0.053 0.000 1.047 347 V CA 1.909 64.253 62.300 0.072 0.000 1.035 347 V CB -0.653 31.243 31.823 0.121 0.000 0.658 347 V HN 0.559 nan 8.190 nan 0.000 0.452 348 I N 0.517 121.122 120.570 0.059 0.000 2.179 348 I HA -0.226 3.951 4.170 0.012 0.000 0.242 348 I C 2.360 178.493 176.117 0.027 0.000 1.088 348 I CA 1.511 62.837 61.300 0.043 0.000 1.357 348 I CB -0.428 37.604 38.000 0.052 0.000 1.051 348 I HN 0.364 nan 8.210 nan 0.000 0.409 349 N N 1.006 119.723 118.700 0.028 0.000 2.142 349 N HA -0.093 4.654 4.740 0.012 0.000 0.186 349 N C 1.839 177.357 175.510 0.013 0.000 1.023 349 N CA 1.535 54.597 53.050 0.019 0.000 0.852 349 N CB -0.390 38.108 38.487 0.018 0.000 0.998 349 N HN 0.333 nan 8.380 nan 0.000 0.424 350 A N 0.791 123.619 122.820 0.013 0.000 1.898 350 A HA 0.108 4.435 4.320 0.012 0.000 0.216 350 A C 2.315 179.897 177.584 -0.002 0.000 1.181 350 A CA 1.734 53.774 52.037 0.005 0.000 0.620 350 A CB -0.828 18.175 19.000 0.005 0.000 0.819 350 A HN 0.289 nan 8.150 nan 0.000 0.442 351 A N 0.339 123.158 122.820 -0.001 0.000 1.902 351 A HA -0.097 4.230 4.320 0.012 0.000 0.217 351 A C 2.442 180.016 177.584 -0.015 0.000 1.181 351 A CA 2.298 54.328 52.037 -0.013 0.000 0.623 351 A CB -0.871 18.121 19.000 -0.013 0.000 0.818 351 A HN 1.037 nan 8.150 nan 0.000 0.443 352 S N -1.984 113.712 115.700 -0.007 0.000 2.562 352 S HA 0.344 4.822 4.470 0.012 0.000 0.221 352 S C 1.485 176.082 174.600 -0.006 0.000 0.975 352 S CA 1.156 59.352 58.200 -0.007 0.000 0.918 352 S CB -0.308 62.893 63.200 0.001 0.000 0.772 352 S HN 1.965 nan 8.310 nan 0.000 0.531 353 G N 1.707 110.504 108.800 -0.005 0.000 2.159 353 G HA2 -0.357 3.610 3.960 0.012 0.000 0.256 353 G HA3 -0.357 3.610 3.960 0.012 0.000 0.256 353 G C 0.797 175.700 174.900 0.005 0.000 0.977 353 G CA 0.437 45.535 45.100 -0.003 0.000 0.652 353 G HN 0.572 nan 8.290 nan 0.000 0.531 354 R N -0.150 120.356 120.500 0.009 0.000 2.120 354 R HA 0.048 4.395 4.340 0.012 0.000 0.234 354 R C 1.081 177.396 176.300 0.024 0.000 1.123 354 R CA 1.810 57.921 56.100 0.018 0.000 0.975 354 R CB -0.021 30.289 30.300 0.016 0.000 0.866 354 R HN 0.588 nan 8.270 nan 0.000 0.446 355 Q N -0.729 119.081 119.800 0.017 0.000 2.456 355 Q HA 0.193 4.540 4.340 0.012 0.000 0.283 355 Q C -0.965 175.042 176.000 0.010 0.000 1.084 355 Q CA -0.656 55.158 55.803 0.019 0.000 0.801 355 Q CB 2.313 31.062 28.738 0.018 0.000 1.434 355 Q HN 0.187 nan 8.270 nan 0.000 0.419 356 T N -2.469 112.090 114.554 0.009 0.000 2.813 356 T HA 0.137 4.494 4.350 0.012 0.000 0.297 356 T C 1.338 176.040 174.700 0.004 0.000 1.036 356 T CA -0.601 61.502 62.100 0.004 0.000 1.044 356 T CB 0.551 69.421 68.868 0.003 0.000 0.993 356 T HN 0.327 nan 8.240 nan 0.000 0.535 357 V N 1.437 121.352 119.914 0.002 0.000 2.287 357 V HA -0.169 3.959 4.120 0.012 0.000 0.248 357 V C 2.510 178.605 176.094 0.002 0.000 1.053 357 V CA 2.228 64.529 62.300 0.001 0.000 1.027 357 V CB -0.863 30.960 31.823 -0.001 0.000 0.646 357 V HN 0.876 nan 8.190 nan 0.000 0.447 358 D N 0.278 120.680 120.400 0.004 0.000 2.117 358 D HA -0.113 4.534 4.640 0.012 0.000 0.197 358 D C 2.194 178.497 176.300 0.004 0.000 0.987 358 D CA 1.640 55.642 54.000 0.004 0.000 0.829 358 D CB -0.386 40.417 40.800 0.005 0.000 0.961 358 D HN 0.453 nan 8.370 nan 0.000 0.460 359 A N 0.882 123.705 122.820 0.006 0.000 1.898 359 A HA 0.020 4.347 4.320 0.012 0.000 0.216 359 A C 2.295 179.883 177.584 0.006 0.000 1.181 359 A CA 2.067 54.108 52.037 0.008 0.000 0.620 359 A CB -0.736 18.272 19.000 0.014 0.000 0.819 359 A HN 0.226 nan 8.150 nan 0.000 0.442 360 A N -0.219 122.605 122.820 0.007 0.000 1.877 360 A HA -0.037 4.290 4.320 0.012 0.000 0.216 360 A C 2.152 179.739 177.584 0.005 0.000 1.186 360 A CA 1.546 53.587 52.037 0.007 0.000 0.620 360 A CB -0.596 18.410 19.000 0.010 0.000 0.822 360 A HN 0.463 nan 8.150 nan 0.000 0.443 361 L N -1.004 120.221 121.223 0.003 0.000 2.156 361 L HA -0.084 4.263 4.340 0.012 0.000 0.208 361 L C 3.035 179.903 176.870 -0.002 0.000 1.095 361 L CA 0.711 55.551 54.840 -0.000 0.000 0.770 361 L CB -0.521 41.535 42.059 -0.004 0.000 0.914 361 L HN 0.437 nan 8.230 nan 0.000 0.439 362 A N 0.446 123.266 122.820 0.001 0.000 1.902 362 A HA -0.189 4.138 4.320 0.012 0.000 0.217 362 A C 2.554 180.140 177.584 0.004 0.000 1.181 362 A CA 1.820 53.858 52.037 0.003 0.000 0.623 362 A CB -0.629 18.373 19.000 0.004 0.000 0.818 362 A HN 0.384 nan 8.150 nan 0.000 0.443 363 A N -0.190 122.631 122.820 0.001 0.000 1.902 363 A HA 0.179 4.506 4.320 0.012 0.000 0.217 363 A C 2.519 180.106 177.584 0.005 0.000 1.181 363 A CA 2.071 54.108 52.037 -0.000 0.000 0.623 363 A CB -1.055 17.941 19.000 -0.008 0.000 0.818 363 A HN 1.083 nan 8.150 nan 0.000 0.443 364 A N -0.670 122.151 122.820 0.000 0.000 1.908 364 A HA -0.249 4.078 4.320 0.012 0.000 0.218 364 A C 2.197 179.779 177.584 -0.003 0.000 1.181 364 A CA 1.953 53.984 52.037 -0.009 0.000 0.627 364 A CB -0.630 18.355 19.000 -0.026 0.000 0.818 364 A HN 0.682 nan 8.150 nan 0.000 0.445 365 Q N -0.777 119.024 119.800 0.002 0.000 2.096 365 Q HA -0.167 4.180 4.340 0.012 0.000 0.204 365 Q C 1.996 178.018 176.000 0.035 0.000 0.982 365 Q CA 2.221 58.030 55.803 0.010 0.000 0.850 365 Q CB -0.341 28.399 28.738 0.004 0.000 0.901 365 Q HN 0.597 nan 8.270 nan 0.000 0.422 366 T N 1.085 115.658 114.554 0.032 0.000 2.708 366 T HA -0.085 4.272 4.350 0.012 0.000 0.266 366 T C 1.330 176.066 174.700 0.059 0.000 1.037 366 T CA 1.466 63.592 62.100 0.043 0.000 1.146 366 T CB -0.165 68.721 68.868 0.029 0.000 0.865 366 T HN 0.377 nan 8.240 nan 0.000 0.435 367 N N 0.819 119.551 118.700 0.054 0.000 2.392 367 N HA 0.229 4.976 4.740 0.012 0.000 0.177 367 N C 1.927 177.498 175.510 0.102 0.000 1.066 367 N CA 0.630 53.722 53.050 0.069 0.000 0.895 367 N CB -0.211 38.308 38.487 0.053 0.000 0.988 367 N HN 0.358 nan 8.380 nan 0.000 0.457 368 A N 0.944 123.823 122.820 0.098 0.000 2.019 368 A HA 0.082 4.409 4.320 0.012 0.000 0.219 368 A C 2.250 180.002 177.584 0.279 0.000 1.164 368 A CA 1.702 53.832 52.037 0.155 0.000 0.644 368 A CB -0.348 18.707 19.000 0.091 0.000 0.805 368 A HN 0.288 nan 8.150 nan 0.000 0.449 369 A N -0.199 122.760 122.820 0.232 0.000 1.935 369 A HA 0.546 4.874 4.320 0.012 0.000 0.214 369 A C 1.560 179.247 177.584 0.172 0.000 1.178 369 A CA 0.758 52.951 52.037 0.260 0.000 0.640 369 A CB -0.991 18.130 19.000 0.202 0.000 0.825 369 A HN 1.172 nan 8.150 nan 0.000 0.447 370 A N 0.407 123.306 122.820 0.132 0.000 2.587 370 A HA 0.297 4.624 4.320 0.012 0.000 0.235 370 A C 0.375 178.015 177.584 0.094 0.000 1.044 370 A CA 0.256 52.352 52.037 0.097 0.000 0.754 370 A CB -0.213 18.836 19.000 0.081 0.000 0.968 370 A HN 0.353 nan 8.150 nan 0.000 0.509 371 K N 2.187 122.630 120.400 0.071 0.000 2.349 371 K HA 0.327 4.655 4.320 0.012 0.000 0.288 371 K C -0.950 175.682 176.600 0.054 0.000 1.058 371 K CA -0.041 56.281 56.287 0.059 0.000 0.953 371 K CB -0.026 32.501 32.500 0.044 0.000 0.997 371 K HN 0.606 nan 8.250 nan 0.000 0.477 372 c N 4.896 123.531 118.600 0.059 0.000 2.347 372 c HA 0.244 4.821 4.570 0.012 0.000 0.353 372 c C 1.177 175.288 174.090 0.036 0.000 1.273 372 c CA -0.696 55.662 56.329 0.049 0.000 1.861 372 c CB -0.226 42.325 42.510 0.069 0.000 2.420 372 c HN 0.941 nan 8.230 nan 0.000 0.542 373 N N 0.520 119.233 118.700 0.023 0.000 2.463 373 N HA -0.026 4.721 4.740 0.012 0.000 0.181 373 N C 0.654 176.172 175.510 0.013 0.000 1.078 373 N CA 0.514 53.574 53.050 0.016 0.000 0.902 373 N CB 0.214 38.706 38.487 0.008 0.000 0.970 373 N HN 0.862 nan 8.380 nan 0.000 0.451 374 T N -3.962 110.600 114.554 0.013 0.000 2.930 374 T HA 0.637 4.994 4.350 0.012 0.000 0.290 374 T C 0.902 175.623 174.700 0.036 0.000 1.052 374 T CA -0.808 61.299 62.100 0.011 0.000 1.017 374 T CB 1.903 70.764 68.868 -0.010 0.000 1.137 374 T HN -0.081 nan 8.240 nan 0.000 0.511 375 A N 0.708 123.556 122.820 0.046 0.000 2.121 375 A HA 0.094 4.422 4.320 0.012 0.000 0.218 375 A C 2.162 179.828 177.584 0.137 0.000 1.154 375 A CA 1.762 53.855 52.037 0.094 0.000 0.679 375 A CB -1.219 17.840 19.000 0.099 0.000 0.795 375 A HN 1.150 nan 8.150 nan 0.000 0.458 376 T N -6.766 107.815 114.554 0.045 0.000 3.054 376 T HA 0.171 4.529 4.350 0.012 0.000 0.255 376 T C 0.599 175.083 174.700 -0.360 0.000 1.035 376 T CA 0.509 62.564 62.100 -0.075 0.000 0.941 376 T CB -0.972 67.835 68.868 -0.102 0.000 1.026 376 T HN 0.741 nan 8.240 nan 0.000 0.533 377 c N 1.484 119.996 118.600 -0.148 0.000 4.365 377 c HA -0.152 4.425 4.570 0.012 0.000 0.299 377 c C 2.367 176.347 174.090 -0.183 0.000 1.409 377 c CA -0.038 56.206 56.329 -0.142 0.000 2.007 377 c CB -2.882 39.553 42.510 -0.126 0.000 1.264 377 c HN 0.857 nan 8.230 nan 0.000 0.777 378 A N 0.034 122.767 122.820 -0.145 0.000 1.877 378 A HA -0.156 4.171 4.320 0.012 0.000 0.216 378 A C 2.015 179.556 177.584 -0.072 0.000 1.186 378 A CA 2.624 54.588 52.037 -0.121 0.000 0.620 378 A CB -0.613 18.335 19.000 -0.087 0.000 0.822 378 A HN 0.699 nan 8.150 nan 0.000 0.443 379 T N -0.214 114.313 114.554 -0.045 0.000 2.812 379 T HA -0.108 4.249 4.350 0.012 0.000 0.264 379 T C 2.037 176.737 174.700 -0.000 0.000 1.042 379 T CA 1.335 63.425 62.100 -0.017 0.000 1.140 379 T CB -0.207 68.656 68.868 -0.009 0.000 0.870 379 T HN 0.424 nan 8.240 nan 0.000 0.445 380 Q N 1.107 120.903 119.800 -0.006 0.000 2.170 380 Q HA 0.026 4.373 4.340 0.012 0.000 0.203 380 Q C 2.319 178.326 176.000 0.011 0.000 0.976 380 Q CA 1.122 56.934 55.803 0.015 0.000 0.858 380 Q CB -0.268 28.485 28.738 0.025 0.000 0.907 380 Q HN 0.499 nan 8.270 nan 0.000 0.433 381 R N 0.332 120.817 120.500 -0.026 0.000 2.280 381 R HA -0.046 4.301 4.340 0.012 0.000 0.207 381 R C 2.086 178.398 176.300 0.020 0.000 1.043 381 R CA 0.092 56.177 56.100 -0.025 0.000 1.006 381 R CB -0.259 29.982 30.300 -0.099 0.000 0.885 381 R HN 0.072 nan 8.270 nan 0.000 0.467 382 L N 0.940 122.188 121.223 0.043 0.000 2.261 382 L HA -0.134 4.213 4.340 0.012 0.000 0.216 382 L C 2.054 179.060 176.870 0.227 0.000 1.114 382 L CA 1.552 56.463 54.840 0.118 0.000 0.777 382 L CB -0.569 41.545 42.059 0.092 0.000 0.910 382 L HN 0.146 nan 8.230 nan 0.000 0.440 383 A N -0.417 122.474 122.820 0.119 0.000 2.042 383 A HA -0.271 4.056 4.320 0.012 0.000 0.222 383 A C 2.011 179.563 177.584 -0.054 0.000 1.167 383 A CA 1.891 53.945 52.037 0.027 0.000 0.649 383 A CB -0.832 18.169 19.000 0.001 0.000 0.809 383 A HN 0.666 nan 8.150 nan 0.000 0.457 384 N N -0.391 118.319 118.700 0.016 0.000 2.430 384 N HA -0.172 4.575 4.740 0.012 0.000 0.186 384 N C 1.340 176.844 175.510 -0.011 0.000 1.032 384 N CA 1.653 54.699 53.050 -0.007 0.000 0.893 384 N CB -0.577 37.925 38.487 0.026 0.000 0.957 384 N HN 0.819 nan 8.380 nan 0.000 0.442 385 F N 0.268 120.187 119.950 -0.052 0.000 2.451 385 F HA 0.060 4.594 4.527 0.012 0.000 0.299 385 F C 1.698 177.429 175.800 -0.115 0.000 1.101 385 F CA 0.544 58.503 58.000 -0.069 0.000 1.436 385 F CB -0.606 38.363 39.000 -0.052 0.000 1.074 385 F HN -0.111 nan 8.300 nan 0.000 0.553 386 L N 0.573 121.322 121.223 -0.790 0.000 2.291 386 L HA 0.030 4.377 4.340 0.012 0.000 0.214 386 L C 0.700 177.246 176.870 -0.539 0.000 1.120 386 L CA -0.158 54.246 54.840 -0.726 0.000 0.799 386 L CB -0.468 41.245 42.059 -0.576 0.000 0.925 386 L HN -0.035 nan 8.230 nan 0.000 0.446 387 V N -0.011 119.698 119.914 -0.340 0.000 2.572 387 V HA -0.023 4.104 4.120 0.012 0.000 0.291 387 V C -0.145 175.787 176.094 -0.269 0.000 1.039 387 V CA -0.311 61.856 62.300 -0.222 0.000 1.055 387 V CB 0.500 32.268 31.823 -0.090 0.000 0.969 387 V HN 0.195 nan 8.190 nan 0.000 0.482 388 H N 1.709 120.761 119.070 -0.030 0.000 2.502 388 H HA 0.396 4.959 4.556 0.012 0.000 0.327 388 H C 0.457 175.781 175.328 -0.006 0.000 1.099 388 H CA -0.244 55.796 56.048 -0.014 0.000 1.323 388 H CB 0.890 30.643 29.762 -0.015 0.000 1.450 388 H HN 0.668 nan 8.280 nan 0.000 0.502 389 S N 1.018 116.778 115.700 0.101 0.000 2.573 389 S HA -0.055 4.422 4.470 0.012 0.000 0.277 389 S C 1.364 176.001 174.600 0.063 0.000 1.346 389 S CA 0.057 58.294 58.200 0.062 0.000 1.034 389 S CB 0.645 63.872 63.200 0.045 0.000 0.879 389 S HN 0.876 nan 8.310 nan 0.000 0.528 390 S N 2.078 117.801 115.700 0.037 0.000 2.368 390 S HA -0.120 4.357 4.470 0.012 0.000 0.224 390 S C 0.636 175.247 174.600 0.018 0.000 1.029 390 S CA 0.690 58.905 58.200 0.024 0.000 0.988 390 S CB -0.515 62.693 63.200 0.013 0.000 0.838 390 S HN 0.752 nan 8.310 nan 0.000 0.462 391 N N 2.300 121.011 118.700 0.018 0.000 2.727 391 N HA -0.144 4.603 4.740 0.012 0.000 0.249 391 N C -0.808 174.706 175.510 0.006 0.000 1.048 391 N CA 0.862 53.921 53.050 0.014 0.000 0.714 391 N CB -2.294 36.204 38.487 0.019 0.000 0.959 391 N HN 0.731 nan 8.380 nan 0.000 0.544 392 N N 0.000 118.702 118.700 0.004 0.000 1.763 392 N HA 0.000 4.747 4.740 0.012 0.000 0.220 392 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 392 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 392 N HN 0.000 nan 8.380 nan 0.000 0.667