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 1e5e_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERMTPATACI HANPQKDQFG AAIPPIYQTS TFVFDNCQQG GNRFAGQESG DATA SEQUENCE YIYTRLGNPT VSNLEGKIAF LEKTEACVAT SSGMGAIAAT VLTILKAGDH DATA SEQUENCE LISDECLYGC THALFEHALT KFGIQVDFIN TAIPGEVKKH MKPNTKIVYF DATA SEQUENCE ETPANPTLKI IDMERVCKDA HSQEGVLVIA DNTFCSPMIT NPVDFGVDVV DATA SEQUENCE VHSATKYING HTDVVAGLIC GKADLLQQIR MVGIKDITGS VISPHDAWLI DATA SEQUENCE TRGLSTLNIR MKAESENAMK VAEYLKSHPA VEKVYYPGFE DHEGHDIAKK DATA SEQUENCE QMRMYGSMIT FILKSGFEGA KKLLDNLKLI TLAVSLGGCE SLIQHPASMT DATA SEQUENCE HAVVPKEERE AAGITDGMIR LSVGIEDADE LIADFKQGLD ALLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.627 176.600 0.046 0.000 1.382 4 E CA 0.000 56.414 56.400 0.023 0.000 0.976 4 E CB 0.000 29.711 29.700 0.018 0.000 0.812 5 R N 3.004 123.537 120.500 0.055 0.000 2.537 5 R HA 0.191 4.531 4.340 -0.000 0.000 0.280 5 R C 0.319 176.708 176.300 0.148 0.000 1.058 5 R CA -0.085 56.082 56.100 0.112 0.000 1.057 5 R CB 0.593 30.931 30.300 0.064 0.000 0.973 5 R HN 0.614 nan 8.270 nan 0.000 0.438 6 M N 4.387 124.120 119.600 0.222 0.000 2.255 6 M HA -0.060 4.420 4.480 -0.000 0.000 0.356 6 M C 0.082 176.489 176.300 0.179 0.000 1.338 6 M CA 0.613 56.001 55.300 0.147 0.000 0.962 6 M CB 0.520 33.147 32.600 0.046 0.000 1.877 6 M HN 0.810 nan 8.290 nan 0.000 0.463 7 T N 3.355 117.972 114.554 0.104 0.000 2.795 7 T HA 0.219 4.569 4.350 -0.000 0.000 0.314 7 T C -2.120 172.656 174.700 0.126 0.000 1.069 7 T CA -1.270 60.889 62.100 0.099 0.000 1.071 7 T CB 0.178 69.081 68.868 0.058 0.000 0.988 7 T HN 0.540 nan 8.240 nan 0.000 0.543 8 P HA 0.033 nan 4.420 nan 0.000 0.217 8 P C 1.637 178.980 177.300 0.072 0.000 1.150 8 P CA 1.300 64.465 63.100 0.108 0.000 0.832 8 P CB -0.316 31.428 31.700 0.072 0.000 0.787 9 A N -1.153 121.699 122.820 0.053 0.000 2.019 9 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 9 A C 2.107 179.720 177.584 0.048 0.000 1.164 9 A CA 2.150 54.211 52.037 0.040 0.000 0.644 9 A CB -1.600 17.419 19.000 0.033 0.000 0.805 9 A HN 0.164 nan 8.150 nan 0.000 0.449 10 T N -0.673 113.920 114.554 0.064 0.000 3.010 10 T HA 0.247 4.597 4.350 -0.000 0.000 0.252 10 T C 2.220 176.971 174.700 0.085 0.000 1.047 10 T CA 0.831 62.992 62.100 0.102 0.000 1.140 10 T CB -0.173 68.740 68.868 0.076 0.000 0.885 10 T HN 0.514 nan 8.240 nan 0.000 0.464 11 A N 1.394 124.235 122.820 0.035 0.000 1.969 11 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 11 A C 2.621 180.185 177.584 -0.034 0.000 1.169 11 A CA 1.576 53.586 52.037 -0.045 0.000 0.635 11 A CB -1.305 17.707 19.000 0.019 0.000 0.810 11 A HN 0.798 nan 8.150 nan 0.000 0.445 12 C N -1.605 117.694 119.300 -0.002 0.000 2.437 12 C HA 0.192 4.652 4.460 -0.000 0.000 0.283 12 C C 2.161 177.096 174.990 -0.092 0.000 1.424 12 C CA 0.614 59.615 59.018 -0.028 0.000 1.782 12 C CB -1.532 26.201 27.740 -0.010 0.000 1.833 12 C HN 0.505 nan 8.230 nan 0.000 0.532 13 I N -0.393 120.094 120.570 -0.138 0.000 2.729 13 I HA 0.030 4.200 4.170 -0.000 0.000 0.256 13 I C 2.445 178.326 176.117 -0.394 0.000 1.115 13 I CA 0.854 61.972 61.300 -0.304 0.000 1.446 13 I CB -0.384 37.360 38.000 -0.427 0.000 1.176 13 I HN 0.317 nan 8.210 nan 0.000 0.446 14 H N 0.661 119.670 119.070 -0.102 0.000 2.652 14 H HA 0.431 4.987 4.556 0.000 0.000 0.274 14 H C 0.829 176.041 175.328 -0.193 0.000 1.021 14 H CA 0.047 56.022 56.048 -0.122 0.000 1.187 14 H CB 0.279 29.977 29.762 -0.107 0.000 1.505 14 H HN 0.189 nan 8.280 nan 0.000 0.530 15 A N 1.664 124.373 122.820 -0.185 0.000 2.406 15 A HA 0.065 4.385 4.320 -0.000 0.000 0.243 15 A C 0.855 178.327 177.584 -0.188 0.000 1.082 15 A CA 0.074 51.885 52.037 -0.378 0.000 0.786 15 A CB -0.052 18.596 19.000 -0.586 0.000 1.029 15 A HN 0.547 nan 8.150 nan 0.000 0.495 16 N N -0.706 117.900 118.700 -0.157 0.000 2.688 16 N HA -0.107 4.633 4.740 -0.000 0.000 0.258 16 N C -2.382 173.109 175.510 -0.032 0.000 1.016 16 N CA 0.838 53.856 53.050 -0.054 0.000 0.747 16 N CB -0.971 37.509 38.487 -0.010 0.000 0.895 16 N HN 0.505 nan 8.380 nan 0.000 0.543 17 P HA 0.012 nan 4.420 nan 0.000 0.268 17 P C -0.280 177.027 177.300 0.010 0.000 1.205 17 P CA 0.326 63.424 63.100 -0.003 0.000 0.771 17 P CB 0.631 32.334 31.700 0.005 0.000 0.858 18 Q N 0.860 120.674 119.800 0.023 0.000 2.212 18 Q HA 0.489 4.829 4.340 -0.000 0.000 0.238 18 Q C 0.404 176.428 176.000 0.040 0.000 0.955 18 Q CA -0.351 55.474 55.803 0.037 0.000 0.906 18 Q CB 0.735 29.508 28.738 0.058 0.000 1.215 18 Q HN 0.479 nan 8.270 nan 0.000 0.478 19 K N 1.110 121.535 120.400 0.041 0.000 2.473 19 K HA 0.330 4.650 4.320 -0.000 0.000 0.246 19 K C -1.016 175.610 176.600 0.044 0.000 1.011 19 K CA -0.652 55.656 56.287 0.035 0.000 0.984 19 K CB 0.295 32.807 32.500 0.021 0.000 1.250 19 K HN 0.654 nan 8.250 nan 0.000 0.454 20 D N 1.128 121.563 120.400 0.059 0.000 2.210 20 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 20 D C 1.661 177.962 176.300 0.002 0.000 1.062 20 D CA -0.193 53.850 54.000 0.073 0.000 0.891 20 D CB 1.475 42.353 40.800 0.129 0.000 1.186 20 D HN 0.516 nan 8.370 nan 0.000 0.432 21 Q N 2.190 121.927 119.800 -0.105 0.000 2.226 21 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 21 Q C 0.661 176.418 176.000 -0.405 0.000 0.975 21 Q CA 1.286 56.902 55.803 -0.311 0.000 0.866 21 Q CB -0.276 28.152 28.738 -0.517 0.000 0.915 21 Q HN 0.539 nan 8.270 nan 0.000 0.440 22 F N 0.387 120.361 119.950 0.040 0.000 2.727 22 F HA 0.389 4.916 4.527 -0.000 0.000 0.302 22 F C 1.420 177.238 175.800 0.029 0.000 1.097 22 F CA 0.285 58.303 58.000 0.029 0.000 1.330 22 F CB 0.642 39.655 39.000 0.022 0.000 1.084 22 F HN 0.255 nan 8.300 nan 0.000 0.578 23 G N 0.711 109.597 108.800 0.144 0.000 2.147 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 23 G C 0.466 175.437 174.900 0.117 0.000 1.005 23 G CA -0.131 45.033 45.100 0.107 0.000 0.713 23 G HN 0.656 nan 8.290 nan 0.000 0.515 24 A N -0.154 122.757 122.820 0.150 0.000 2.566 24 A HA 0.620 4.940 4.320 -0.000 0.000 0.245 24 A C 1.807 179.449 177.584 0.095 0.000 1.056 24 A CA 1.184 53.296 52.037 0.126 0.000 0.757 24 A CB 0.174 19.261 19.000 0.145 0.000 0.979 24 A HN 1.898 nan 8.150 nan 0.000 0.508 25 A N 3.400 126.265 122.820 0.075 0.000 1.933 25 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 25 A C 0.888 178.502 177.584 0.049 0.000 1.175 25 A CA 0.994 53.064 52.037 0.056 0.000 0.628 25 A CB -0.122 18.903 19.000 0.042 0.000 0.814 25 A HN 0.688 nan 8.150 nan 0.000 0.444 26 I N 0.631 121.246 120.570 0.075 0.000 2.354 26 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 26 I C -2.700 173.522 176.117 0.175 0.000 1.007 26 I CA -3.174 58.181 61.300 0.092 0.000 1.167 26 I CB 0.530 38.599 38.000 0.114 0.000 1.320 26 I HN -0.048 nan 8.210 nan 0.000 0.458 27 P HA 0.084 nan 4.420 nan 0.000 0.264 27 P C -2.240 175.235 177.300 0.293 0.000 1.183 27 P CA -0.433 62.792 63.100 0.208 0.000 0.763 27 P CB -0.215 31.594 31.700 0.182 0.000 0.807 28 P HA 0.116 nan 4.420 nan 0.000 0.272 28 P C -0.285 176.992 177.300 -0.039 0.000 1.240 28 P CA 0.027 63.143 63.100 0.026 0.000 0.791 28 P CB 0.678 32.315 31.700 -0.105 0.000 0.978 29 I N 1.352 121.747 120.570 -0.291 0.000 2.363 29 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 29 I C 0.328 176.288 176.117 -0.261 0.000 1.075 29 I CA -0.405 60.728 61.300 -0.278 0.000 1.333 29 I CB -0.442 37.242 38.000 -0.526 0.000 1.415 29 I HN 0.267 nan 8.210 nan 0.000 0.502 30 Y N 5.064 125.343 120.300 -0.035 0.000 2.603 30 Y HA 0.080 4.630 4.550 -0.000 0.000 0.341 30 Y C 0.976 176.839 175.900 -0.063 0.000 1.272 30 Y CA -0.146 57.931 58.100 -0.038 0.000 1.891 30 Y CB -0.214 38.255 38.460 0.016 0.000 1.910 30 Y HN 0.520 nan 8.280 nan 0.000 0.432 31 Q N 2.127 121.883 119.800 -0.074 0.000 3.027 31 Q HA 0.159 4.499 4.340 -0.000 0.000 0.260 31 Q C -0.528 175.408 176.000 -0.108 0.000 1.379 31 Q CA -0.020 55.741 55.803 -0.070 0.000 1.038 31 Q CB 0.175 28.856 28.738 -0.095 0.000 1.578 31 Q HN 0.388 nan 8.270 nan 0.000 0.571 32 T N -0.210 114.273 114.554 -0.117 0.000 2.921 32 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 32 T C 0.718 175.275 174.700 -0.238 0.000 1.013 32 T CA 0.042 62.011 62.100 -0.219 0.000 0.990 32 T CB 1.099 69.750 68.868 -0.361 0.000 1.023 32 T HN 0.455 nan 8.240 nan 0.000 0.447 33 S N 2.941 118.511 115.700 -0.217 0.000 2.446 33 S HA 0.196 4.666 4.470 -0.000 0.000 0.225 33 S C 0.948 175.415 174.600 -0.221 0.000 1.016 33 S CA 0.397 58.455 58.200 -0.236 0.000 0.943 33 S CB 0.028 63.141 63.200 -0.145 0.000 0.786 33 S HN 0.728 nan 8.310 nan 0.000 0.508 34 T N 0.004 114.415 114.554 -0.238 0.000 2.864 34 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 34 T C -2.184 172.238 174.700 -0.464 0.000 1.166 34 T CA -0.800 61.263 62.100 -0.061 0.000 1.007 34 T CB 1.102 70.051 68.868 0.134 0.000 1.219 34 T HN 0.153 nan 8.240 nan 0.000 0.506 35 F N 1.428 121.340 119.950 -0.063 0.000 2.520 35 F HA 0.619 5.146 4.527 0.000 0.000 0.322 35 F C 0.028 175.638 175.800 -0.316 0.000 1.103 35 F CA -0.899 57.029 58.000 -0.120 0.000 0.926 35 F CB 1.965 40.938 39.000 -0.045 0.000 1.154 35 F HN 0.214 nan 8.300 nan 0.000 0.453 36 V N 3.994 123.860 119.914 -0.079 0.000 2.461 36 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 36 V C -0.237 175.809 176.094 -0.080 0.000 1.047 36 V CA -0.520 61.698 62.300 -0.138 0.000 0.955 36 V CB 0.201 32.013 31.823 -0.019 0.000 0.988 36 V HN 0.390 nan 8.190 nan 0.000 0.471 37 F N 2.698 122.729 119.950 0.134 0.000 2.384 37 F HA 0.326 4.853 4.527 -0.000 0.000 0.338 37 F C 1.463 177.313 175.800 0.084 0.000 1.103 37 F CA -0.929 57.137 58.000 0.111 0.000 1.157 37 F CB 0.449 39.515 39.000 0.110 0.000 1.167 37 F HN 0.497 nan 8.300 nan 0.000 0.529 38 D N 0.996 121.558 120.400 0.271 0.000 2.178 38 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 38 D C 0.188 176.573 176.300 0.142 0.000 0.980 38 D CA 1.531 55.628 54.000 0.162 0.000 0.842 38 D CB -0.135 40.737 40.800 0.120 0.000 0.948 38 D HN 0.684 nan 8.370 nan 0.000 0.472 39 N N -2.605 116.188 118.700 0.155 0.000 3.046 39 N HA 0.104 4.844 4.740 -0.000 0.000 0.243 39 N C 0.025 175.579 175.510 0.073 0.000 1.452 39 N CA -0.655 52.456 53.050 0.101 0.000 0.882 39 N CB 0.692 39.214 38.487 0.058 0.000 1.425 39 N HN -0.260 nan 8.380 nan 0.000 0.517 40 C N -0.810 118.516 119.300 0.044 0.000 2.429 40 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 40 C C 2.552 177.495 174.990 -0.079 0.000 1.262 40 C CA 1.332 60.345 59.018 -0.008 0.000 1.733 40 C CB -1.182 26.560 27.740 0.003 0.000 2.010 40 C HN 0.886 nan 8.230 nan 0.000 0.483 41 Q N 1.215 120.985 119.800 -0.050 0.000 2.077 41 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 41 Q C 2.222 178.160 176.000 -0.103 0.000 0.989 41 Q CA 2.115 57.882 55.803 -0.061 0.000 0.853 41 Q CB -0.621 28.098 28.738 -0.033 0.000 0.907 41 Q HN 0.763 nan 8.270 nan 0.000 0.418 42 Q N -1.244 118.495 119.800 -0.101 0.000 2.061 42 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 42 Q C 1.876 177.663 176.000 -0.355 0.000 0.984 42 Q CA 1.703 57.428 55.803 -0.130 0.000 0.846 42 Q CB -0.607 28.116 28.738 -0.024 0.000 0.902 42 Q HN 0.543 nan 8.270 nan 0.000 0.421 43 G N -0.188 108.187 108.800 -0.707 0.000 2.446 43 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 43 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 43 G C 1.328 175.929 174.900 -0.499 0.000 1.168 43 G CA 0.761 44.925 45.100 -1.558 0.000 0.771 43 G HN 0.540 nan 8.290 nan 0.000 0.551 44 G N 0.910 109.562 108.800 -0.246 0.000 2.418 44 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 44 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 44 G C 1.768 176.648 174.900 -0.034 0.000 1.158 44 G CA 1.130 46.184 45.100 -0.077 0.000 0.771 44 G HN 0.393 nan 8.290 nan 0.000 0.545 45 N N 0.541 119.190 118.700 -0.084 0.000 2.120 45 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 45 N C 2.328 177.800 175.510 -0.063 0.000 1.024 45 N CA 0.742 53.754 53.050 -0.062 0.000 0.852 45 N CB -0.313 38.132 38.487 -0.070 0.000 1.003 45 N HN 0.339 nan 8.380 nan 0.000 0.424 46 R N -0.494 119.939 120.500 -0.112 0.000 2.066 46 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 46 R C 1.924 178.156 176.300 -0.113 0.000 1.131 46 R CA 0.916 56.940 56.100 -0.128 0.000 0.955 46 R CB -0.415 29.800 30.300 -0.141 0.000 0.851 46 R HN 0.180 nan 8.270 nan 0.000 0.432 47 F N 0.582 120.482 119.950 -0.083 0.000 2.269 47 F HA -0.121 4.406 4.527 0.000 0.000 0.301 47 F C 2.169 177.945 175.800 -0.040 0.000 1.082 47 F CA 1.184 59.162 58.000 -0.037 0.000 1.360 47 F CB -0.073 38.907 39.000 -0.035 0.000 1.041 47 F HN 0.072 nan 8.300 nan 0.000 0.512 48 A N -0.497 122.390 122.820 0.111 0.000 2.337 48 A HA 0.439 4.759 4.320 -0.000 0.000 0.227 48 A C 1.831 179.422 177.584 0.012 0.000 1.259 48 A CA 0.603 52.672 52.037 0.053 0.000 0.870 48 A CB -1.188 17.826 19.000 0.025 0.000 0.927 48 A HN 0.536 nan 8.150 nan 0.000 0.497 49 G N -0.757 108.034 108.800 -0.013 0.000 2.179 49 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 49 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 49 G C 0.560 175.436 174.900 -0.040 0.000 1.010 49 G CA 0.660 45.737 45.100 -0.038 0.000 0.736 49 G HN 0.588 nan 8.290 nan 0.000 0.513 50 Q N -0.794 118.982 119.800 -0.040 0.000 2.281 50 Q HA 0.224 4.564 4.340 -0.000 0.000 0.215 50 Q C 0.660 176.631 176.000 -0.047 0.000 0.867 50 Q CA 0.449 56.230 55.803 -0.038 0.000 0.940 50 Q CB 1.067 29.788 28.738 -0.029 0.000 1.111 50 Q HN 0.730 nan 8.270 nan 0.000 0.513 51 E N 0.647 120.810 120.200 -0.062 0.000 2.343 51 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 51 E C -0.919 175.623 176.600 -0.096 0.000 0.910 51 E CA -0.359 56.001 56.400 -0.068 0.000 0.757 51 E CB 1.660 31.324 29.700 -0.061 0.000 1.218 51 E HN 0.087 nan 8.360 nan 0.000 0.435 52 S N 2.072 117.711 115.700 -0.102 0.000 2.626 52 S HA 0.855 5.325 4.470 -0.000 0.000 0.257 52 S C 0.660 175.158 174.600 -0.171 0.000 1.288 52 S CA 0.290 58.397 58.200 -0.155 0.000 0.980 52 S CB 1.140 64.259 63.200 -0.134 0.000 0.975 52 S HN 1.074 nan 8.310 nan 0.000 0.577 53 G N -0.756 107.868 108.800 -0.293 0.000 2.479 53 G HA2 0.093 4.053 3.960 -0.000 0.000 0.686 53 G HA3 0.093 4.053 3.960 -0.000 0.000 0.686 53 G C -1.393 173.208 174.900 -0.499 0.000 1.295 53 G CA -0.846 44.086 45.100 -0.280 0.000 0.922 53 G HN 0.777 nan 8.290 nan 0.000 0.582 54 Y N -1.016 119.124 120.300 -0.267 0.000 2.488 54 Y HA 0.778 5.327 4.550 -0.000 0.000 0.325 54 Y C 1.644 177.390 175.900 -0.257 0.000 1.204 54 Y CA -0.411 57.379 58.100 -0.516 0.000 1.229 54 Y CB 1.592 39.238 38.460 -1.356 0.000 1.274 54 Y HN 0.464 nan 8.280 nan 0.000 0.493 55 I N -0.825 119.720 120.570 -0.043 0.000 3.990 55 I HA 0.127 4.297 4.170 -0.000 0.000 0.275 55 I C -1.371 175.007 176.117 0.436 0.000 1.157 55 I CA -0.087 61.317 61.300 0.173 0.000 1.338 55 I CB 1.071 39.035 38.000 -0.060 0.000 1.588 55 I HN 0.445 nan 8.210 nan 0.000 0.441 56 Y N 0.326 120.772 120.300 0.243 0.000 2.474 56 Y HA 0.209 4.759 4.550 -0.000 0.000 0.326 56 Y C 0.708 176.766 175.900 0.263 0.000 1.160 56 Y CA -0.785 57.491 58.100 0.293 0.000 1.056 56 Y CB 1.533 40.103 38.460 0.182 0.000 1.330 56 Y HN -0.124 nan 8.280 nan 0.000 0.447 57 T N 3.467 117.940 114.554 -0.134 0.000 2.897 57 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 57 T C 1.786 176.440 174.700 -0.077 0.000 1.084 57 T CA 1.947 64.007 62.100 -0.067 0.000 1.123 57 T CB -0.106 68.703 68.868 -0.097 0.000 0.865 57 T HN 0.634 nan 8.240 nan 0.000 0.496 58 R N 0.616 121.042 120.500 -0.124 0.000 2.115 58 R HA 0.047 4.387 4.340 -0.000 0.000 0.230 58 R C 1.946 178.332 176.300 0.144 0.000 1.111 58 R CA 1.096 57.252 56.100 0.093 0.000 0.976 58 R CB -0.245 30.215 30.300 0.266 0.000 0.870 58 R HN 0.384 nan 8.270 nan 0.000 0.445 59 L N -1.197 120.136 121.223 0.185 0.000 2.307 59 L HA 0.342 4.682 4.340 -0.000 0.000 0.211 59 L C 0.909 177.826 176.870 0.078 0.000 1.099 59 L CA 0.265 55.178 54.840 0.122 0.000 0.816 59 L CB 0.304 42.425 42.059 0.102 0.000 0.952 59 L HN 0.348 nan 8.230 nan 0.000 0.455 60 G N -0.301 108.561 108.800 0.104 0.000 2.361 60 G HA2 0.200 4.160 3.960 -0.000 0.000 0.299 60 G HA3 0.200 4.160 3.960 -0.000 0.000 0.299 60 G C -2.181 172.812 174.900 0.154 0.000 1.544 60 G CA -0.537 44.650 45.100 0.145 0.000 0.860 60 G HN -0.049 nan 8.290 nan 0.000 0.610 61 N N 0.986 119.727 118.700 0.067 0.000 2.431 61 N HA 0.399 5.139 4.740 -0.000 0.000 0.275 61 N C -2.372 172.866 175.510 -0.454 0.000 1.091 61 N CA -1.370 51.521 53.050 -0.265 0.000 0.922 61 N CB 3.114 41.614 38.487 0.021 0.000 1.666 61 N HN 0.080 nan 8.380 nan 0.000 0.484 62 P HA -0.032 nan 4.420 nan 0.000 0.217 62 P C 1.117 178.308 177.300 -0.181 0.000 1.150 62 P CA 1.501 64.201 63.100 -0.665 0.000 0.832 62 P CB 0.227 31.300 31.700 -1.045 0.000 0.787 63 T N -0.583 113.968 114.554 -0.005 0.000 2.821 63 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 63 T C 1.849 176.604 174.700 0.091 0.000 1.046 63 T CA 1.105 63.295 62.100 0.149 0.000 1.139 63 T CB -0.858 68.161 68.868 0.252 0.000 0.871 63 T HN -0.102 nan 8.240 nan 0.000 0.454 64 V N 1.441 121.390 119.914 0.058 0.000 2.427 64 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 64 V C 2.658 178.787 176.094 0.057 0.000 1.051 64 V CA 1.597 63.934 62.300 0.062 0.000 1.048 64 V CB -0.724 31.137 31.823 0.063 0.000 0.666 64 V HN 0.423 nan 8.190 nan 0.000 0.456 65 S N 0.661 116.395 115.700 0.057 0.000 2.382 65 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 65 S C 1.948 176.581 174.600 0.055 0.000 1.027 65 S CA 1.739 59.982 58.200 0.073 0.000 0.991 65 S CB -0.557 62.717 63.200 0.122 0.000 0.823 65 S HN 0.686 nan 8.310 nan 0.000 0.469 66 N N 1.832 120.560 118.700 0.046 0.000 2.025 66 N HA -0.126 4.614 4.740 -0.000 0.000 0.194 66 N C 1.697 177.223 175.510 0.026 0.000 1.044 66 N CA 1.358 54.430 53.050 0.038 0.000 0.851 66 N CB -0.740 37.776 38.487 0.048 0.000 1.036 66 N HN 0.286 nan 8.380 nan 0.000 0.422 67 L N 1.376 122.616 121.223 0.027 0.000 2.012 67 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 67 L C 1.938 178.825 176.870 0.028 0.000 1.073 67 L CA 1.844 56.693 54.840 0.015 0.000 0.748 67 L CB -0.993 41.080 42.059 0.022 0.000 0.891 67 L HN 0.295 nan 8.230 nan 0.000 0.431 68 E N -0.654 119.571 120.200 0.042 0.000 2.085 68 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 68 E C 2.060 178.695 176.600 0.058 0.000 0.994 68 E CA 1.141 57.572 56.400 0.051 0.000 0.801 68 E CB -0.587 29.145 29.700 0.055 0.000 0.743 68 E HN 0.703 nan 8.360 nan 0.000 0.453 69 G N 1.108 109.942 108.800 0.057 0.000 2.403 69 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 69 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 69 G C 1.417 176.373 174.900 0.093 0.000 1.154 69 G CA 0.484 45.627 45.100 0.073 0.000 0.784 69 G HN 0.093 nan 8.290 nan 0.000 0.538 70 K N -0.159 120.275 120.400 0.057 0.000 2.057 70 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 70 K C 2.342 179.003 176.600 0.102 0.000 1.049 70 K CA 0.774 57.093 56.287 0.054 0.000 0.931 70 K CB -0.114 32.385 32.500 -0.002 0.000 0.714 70 K HN 0.191 nan 8.250 nan 0.000 0.440 71 I N 0.903 121.515 120.570 0.070 0.000 2.286 71 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 71 I C 2.446 178.616 176.117 0.089 0.000 1.104 71 I CA 1.028 62.364 61.300 0.060 0.000 1.397 71 I CB -1.329 36.687 38.000 0.026 0.000 1.072 71 I HN 0.075 nan 8.210 nan 0.000 0.417 72 A N 0.694 123.572 122.820 0.096 0.000 1.940 72 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 72 A C 2.301 179.938 177.584 0.088 0.000 1.176 72 A CA 1.433 53.519 52.037 0.083 0.000 0.631 72 A CB -1.055 17.992 19.000 0.079 0.000 0.814 72 A HN 0.374 nan 8.150 nan 0.000 0.446 73 F N 0.514 120.472 119.950 0.014 0.000 2.102 73 F HA -0.122 4.404 4.527 -0.000 0.000 0.298 73 F C 1.907 177.715 175.800 0.012 0.000 1.105 73 F CA 1.780 59.787 58.000 0.012 0.000 1.239 73 F CB -0.257 38.749 39.000 0.010 0.000 0.991 73 F HN 0.134 nan 8.300 nan 0.000 0.474 74 L N -0.131 121.232 121.223 0.234 0.000 2.131 74 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 74 L C 1.998 178.882 176.870 0.025 0.000 1.092 74 L CA 1.154 56.074 54.840 0.134 0.000 0.759 74 L CB -0.576 41.557 42.059 0.124 0.000 0.903 74 L HN 0.133 nan 8.230 nan 0.000 0.435 75 E N 0.214 120.427 120.200 0.023 0.000 2.479 75 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 75 E C 0.140 176.720 176.600 -0.034 0.000 1.049 75 E CA 0.005 56.422 56.400 0.027 0.000 0.870 75 E CB 0.337 30.088 29.700 0.084 0.000 0.944 75 E HN 0.310 nan 8.360 nan 0.000 0.492 76 K N 1.116 121.447 120.400 -0.115 0.000 3.096 76 K HA -0.140 4.180 4.320 -0.000 0.000 0.266 76 K C -0.088 176.459 176.600 -0.089 0.000 1.043 76 K CA 0.887 57.074 56.287 -0.166 0.000 0.758 76 K CB -2.130 30.270 32.500 -0.167 0.000 1.260 76 K HN 0.279 nan 8.250 nan 0.000 0.481 77 T N -3.756 110.770 114.554 -0.046 0.000 2.952 77 T HA 0.342 4.692 4.350 -0.000 0.000 0.286 77 T C 1.108 175.802 174.700 -0.010 0.000 1.024 77 T CA -1.030 61.060 62.100 -0.016 0.000 1.029 77 T CB 1.859 70.735 68.868 0.013 0.000 1.094 77 T HN 0.160 nan 8.240 nan 0.000 0.515 78 E N 0.364 120.562 120.200 -0.004 0.000 2.150 78 E HA 0.193 4.543 4.350 -0.000 0.000 0.193 78 E C 0.883 177.494 176.600 0.019 0.000 0.985 78 E CA 0.835 57.238 56.400 0.004 0.000 0.814 78 E CB 0.059 29.759 29.700 0.000 0.000 0.752 78 E HN 0.790 nan 8.360 nan 0.000 0.466 79 A N -0.416 122.418 122.820 0.024 0.000 2.583 79 A HA 0.626 4.946 4.320 -0.000 0.000 0.289 79 A C -1.570 176.039 177.584 0.042 0.000 1.151 79 A CA -0.629 51.427 52.037 0.031 0.000 0.695 79 A CB 2.122 21.136 19.000 0.023 0.000 1.290 79 A HN 0.182 nan 8.150 nan 0.000 0.419 80 C N 0.185 119.513 119.300 0.047 0.000 2.985 80 C HA 0.703 5.163 4.460 -0.000 0.000 0.332 80 C C -1.696 173.327 174.990 0.055 0.000 1.164 80 C CA -0.242 58.810 59.018 0.057 0.000 1.347 80 C CB 0.642 28.421 27.740 0.065 0.000 1.764 80 C HN 0.956 nan 8.230 nan 0.000 0.489 81 V N 5.080 125.030 119.914 0.059 0.000 2.444 81 V HA 0.775 4.895 4.120 -0.000 0.000 0.294 81 V C 0.673 176.807 176.094 0.067 0.000 1.022 81 V CA 0.008 62.343 62.300 0.059 0.000 0.850 81 V CB 1.360 33.216 31.823 0.055 0.000 0.992 81 V HN 1.229 nan 8.190 nan 0.000 0.426 82 A N 3.978 126.837 122.820 0.065 0.000 2.293 82 A HA 0.929 5.249 4.320 -0.000 0.000 0.302 82 A C 0.336 177.961 177.584 0.068 0.000 1.119 82 A CA 0.012 52.089 52.037 0.067 0.000 0.823 82 A CB 1.097 20.135 19.000 0.062 0.000 1.097 82 A HN 1.010 nan 8.150 nan 0.000 0.491 83 T N -2.438 112.159 114.554 0.071 0.000 2.838 83 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 83 T C 0.603 175.344 174.700 0.069 0.000 1.113 83 T CA 0.185 62.327 62.100 0.070 0.000 1.008 83 T CB 1.053 69.965 68.868 0.073 0.000 1.259 83 T HN 1.254 nan 8.240 nan 0.000 0.520 84 S N -0.152 115.588 115.700 0.067 0.000 2.671 84 S HA 0.435 4.905 4.470 -0.000 0.000 0.220 84 S C 0.434 175.074 174.600 0.066 0.000 0.951 84 S CA 0.170 58.410 58.200 0.066 0.000 0.932 84 S CB -1.178 62.060 63.200 0.062 0.000 0.777 84 S HN 1.643 nan 8.310 nan 0.000 0.508 85 S N -2.044 113.698 115.700 0.070 0.000 2.586 85 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 85 S C 0.810 175.457 174.600 0.077 0.000 1.131 85 S CA -0.480 57.763 58.200 0.071 0.000 0.848 85 S CB 0.502 63.745 63.200 0.071 0.000 1.091 85 S HN 0.269 nan 8.310 nan 0.000 0.453 86 G N 1.214 110.059 108.800 0.074 0.000 2.440 86 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 86 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 86 G C 1.177 176.131 174.900 0.089 0.000 1.154 86 G CA 1.302 46.450 45.100 0.080 0.000 0.767 86 G HN 0.585 nan 8.290 nan 0.000 0.552 87 M N 1.154 120.811 119.600 0.096 0.000 2.159 87 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 87 M C 2.794 179.146 176.300 0.086 0.000 1.063 87 M CA 1.142 56.500 55.300 0.097 0.000 1.110 87 M CB -1.708 30.953 32.600 0.101 0.000 1.374 87 M HN 0.267 nan 8.290 nan 0.000 0.411 88 G N -0.394 108.455 108.800 0.082 0.000 2.432 88 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.219 88 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.219 88 G C 1.672 176.621 174.900 0.081 0.000 1.135 88 G CA 1.130 46.277 45.100 0.078 0.000 0.767 88 G HN 0.549 nan 8.290 nan 0.000 0.550 89 A N 0.772 123.644 122.820 0.087 0.000 1.873 89 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 89 A C 2.380 180.026 177.584 0.103 0.000 1.186 89 A CA 1.232 53.325 52.037 0.092 0.000 0.616 89 A CB -0.332 18.728 19.000 0.101 0.000 0.823 89 A HN 0.355 nan 8.150 nan 0.000 0.442 90 I N -0.178 120.460 120.570 0.113 0.000 2.179 90 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 90 I C 2.961 179.150 176.117 0.119 0.000 1.088 90 I CA 1.174 62.556 61.300 0.137 0.000 1.357 90 I CB -0.302 37.769 38.000 0.117 0.000 1.051 90 I HN 0.341 nan 8.210 nan 0.000 0.409 91 A N 0.566 123.446 122.820 0.099 0.000 1.898 91 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 91 A C 2.523 180.153 177.584 0.076 0.000 1.181 91 A CA 1.719 53.813 52.037 0.095 0.000 0.620 91 A CB -0.902 18.151 19.000 0.089 0.000 0.819 91 A HN 0.416 nan 8.150 nan 0.000 0.442 92 A N -1.021 121.841 122.820 0.071 0.000 1.933 92 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 92 A C 2.288 179.903 177.584 0.052 0.000 1.175 92 A CA 2.270 54.341 52.037 0.057 0.000 0.628 92 A CB -1.110 17.925 19.000 0.059 0.000 0.814 92 A HN 0.437 nan 8.150 nan 0.000 0.444 93 T N -0.131 114.463 114.554 0.066 0.000 2.639 93 T HA -0.117 4.233 4.350 -0.000 0.000 0.261 93 T C 2.040 176.768 174.700 0.048 0.000 1.053 93 T CA 2.225 64.362 62.100 0.063 0.000 1.158 93 T CB -0.797 68.124 68.868 0.088 0.000 0.863 93 T HN 0.655 nan 8.240 nan 0.000 0.413 94 V N 0.438 120.385 119.914 0.055 0.000 2.626 94 V HA 0.068 4.188 4.120 -0.000 0.000 0.252 94 V C 2.143 178.237 176.094 0.001 0.000 1.067 94 V CA 1.385 63.691 62.300 0.011 0.000 1.081 94 V CB -1.139 30.669 31.823 -0.026 0.000 0.686 94 V HN 0.431 nan 8.190 nan 0.000 0.468 95 L N 0.330 121.564 121.223 0.018 0.000 2.395 95 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 95 L C 2.606 179.468 176.870 -0.014 0.000 1.130 95 L CA 1.375 56.214 54.840 -0.002 0.000 0.826 95 L CB -0.760 41.298 42.059 -0.001 0.000 0.941 95 L HN 0.331 nan 8.230 nan 0.000 0.451 96 T N 0.044 114.598 114.554 0.000 0.000 2.851 96 T HA -0.005 4.345 4.350 -0.000 0.000 0.262 96 T C 1.926 176.623 174.700 -0.006 0.000 1.043 96 T CA 1.009 63.109 62.100 -0.001 0.000 1.140 96 T CB 0.027 68.901 68.868 0.011 0.000 0.872 96 T HN 0.126 nan 8.240 nan 0.000 0.446 97 I N 0.701 121.268 120.570 -0.005 0.000 2.110 97 I HA -0.018 4.152 4.170 -0.000 0.000 0.236 97 I C 0.779 176.885 176.117 -0.019 0.000 1.068 97 I CA 0.873 62.167 61.300 -0.010 0.000 1.333 97 I CB -0.352 37.642 38.000 -0.010 0.000 1.054 97 I HN 0.099 nan 8.210 nan 0.000 0.402 98 L N 1.082 122.286 121.223 -0.031 0.000 2.466 98 L HA 0.222 4.562 4.340 -0.000 0.000 0.257 98 L C -0.094 176.760 176.870 -0.026 0.000 1.189 98 L CA -0.097 54.722 54.840 -0.034 0.000 0.813 98 L CB 0.312 42.339 42.059 -0.054 0.000 1.118 98 L HN 0.222 nan 8.230 nan 0.000 0.471 99 K N 0.559 120.948 120.400 -0.018 0.000 2.532 99 K HA 0.747 5.067 4.320 -0.000 0.000 0.265 99 K C -1.120 175.483 176.600 0.005 0.000 0.948 99 K CA -0.997 55.282 56.287 -0.013 0.000 0.842 99 K CB 1.652 34.144 32.500 -0.013 0.000 1.392 99 K HN 0.510 nan 8.250 nan 0.000 0.436 100 A N 0.828 123.659 122.820 0.018 0.000 2.591 100 A HA 0.340 4.660 4.320 -0.000 0.000 0.244 100 A C 1.324 178.921 177.584 0.023 0.000 1.031 100 A CA 1.431 53.490 52.037 0.038 0.000 0.767 100 A CB -1.424 17.605 19.000 0.049 0.000 0.942 100 A HN 1.553 nan 8.150 nan 0.000 0.514 101 G N 2.294 111.108 108.800 0.023 0.000 2.254 101 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 101 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 101 G C 0.082 174.992 174.900 0.018 0.000 1.003 101 G CA 0.332 45.441 45.100 0.015 0.000 0.622 101 G HN 0.812 nan 8.290 nan 0.000 0.507 102 D N 0.270 120.679 120.400 0.016 0.000 2.384 102 D HA 0.491 5.131 4.640 -0.000 0.000 0.244 102 D C 0.300 176.634 176.300 0.056 0.000 1.251 102 D CA 0.181 54.194 54.000 0.022 0.000 0.961 102 D CB 0.414 41.211 40.800 -0.005 0.000 1.116 102 D HN 0.433 nan 8.370 nan 0.000 0.484 103 H N -0.074 118.954 119.070 -0.070 0.000 2.637 103 H HA 0.541 5.096 4.556 -0.000 0.000 0.363 103 H C -1.448 173.803 175.328 -0.127 0.000 1.131 103 H CA -0.862 55.130 56.048 -0.093 0.000 1.183 103 H CB 1.462 31.185 29.762 -0.065 0.000 1.637 103 H HN 0.210 nan 8.280 nan 0.000 0.531 104 L N 6.455 127.315 121.223 -0.605 0.000 2.356 104 L HA 0.482 4.822 4.340 -0.000 0.000 0.277 104 L C -1.343 175.054 176.870 -0.789 0.000 0.996 104 L CA -0.608 53.849 54.840 -0.639 0.000 0.822 104 L CB 1.248 42.949 42.059 -0.597 0.000 1.256 104 L HN 0.569 nan 8.230 nan 0.000 0.413 105 I N 3.989 124.222 120.570 -0.561 0.000 2.354 105 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 105 I C -0.130 175.871 176.117 -0.193 0.000 0.989 105 I CA -0.138 60.941 61.300 -0.368 0.000 1.188 105 I CB 1.861 39.744 38.000 -0.196 0.000 1.342 105 I HN 0.578 nan 8.210 nan 0.000 0.457 106 S N 4.870 120.482 115.700 -0.146 0.000 2.570 106 S HA 0.268 4.738 4.470 -0.000 0.000 0.286 106 S C -0.920 173.821 174.600 0.234 0.000 1.099 106 S CA -0.799 57.482 58.200 0.133 0.000 0.913 106 S CB 1.739 65.077 63.200 0.231 0.000 1.085 106 S HN 0.677 nan 8.310 nan 0.000 0.480 107 D N 1.437 122.035 120.400 0.330 0.000 2.414 107 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 107 D C 1.228 177.740 176.300 0.353 0.000 1.129 107 D CA 0.159 54.316 54.000 0.261 0.000 0.885 107 D CB 0.999 41.934 40.800 0.224 0.000 1.198 107 D HN 0.819 nan 8.370 nan 0.000 0.437 108 E N 1.397 121.759 120.200 0.271 0.000 2.358 108 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 108 E C 0.668 177.364 176.600 0.160 0.000 1.010 108 E CA -0.009 56.538 56.400 0.244 0.000 0.856 108 E CB 0.021 29.806 29.700 0.141 0.000 0.795 108 E HN 0.126 nan 8.360 nan 0.000 0.504 109 C N 2.488 121.860 119.300 0.121 0.000 2.168 109 C HA 0.503 4.963 4.460 -0.000 0.000 0.333 109 C C -0.337 174.726 174.990 0.122 0.000 1.106 109 C CA -0.666 58.390 59.018 0.064 0.000 1.574 109 C CB -1.717 26.019 27.740 -0.007 0.000 2.055 109 C HN 0.364 nan 8.230 nan 0.000 0.473 110 L N 4.343 125.673 121.223 0.179 0.000 2.283 110 L HA 0.467 4.807 4.340 -0.000 0.000 0.259 110 L C -0.470 176.571 176.870 0.286 0.000 1.027 110 L CA -1.168 53.796 54.840 0.206 0.000 0.828 110 L CB 0.757 42.939 42.059 0.206 0.000 1.380 110 L HN 0.420 nan 8.230 nan 0.000 0.425 111 Y N 0.888 121.230 120.300 0.069 0.000 2.904 111 Y HA -0.024 4.526 4.550 -0.000 0.000 0.336 111 Y C 1.242 177.027 175.900 -0.191 0.000 1.263 111 Y CA 0.487 58.569 58.100 -0.030 0.000 1.547 111 Y CB 1.024 39.444 38.460 -0.066 0.000 1.272 111 Y HN 0.692 nan 8.280 nan 0.000 0.596 112 G N 3.454 111.553 108.800 -1.168 0.000 2.529 112 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 112 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 112 G C 1.579 176.060 174.900 -0.698 0.000 1.177 112 G CA 1.235 45.778 45.100 -0.928 0.000 0.773 112 G HN 0.811 nan 8.290 nan 0.000 0.573 113 C N 0.539 119.215 119.300 -1.040 0.000 2.435 113 C HA 0.023 4.483 4.460 -0.000 0.000 0.279 113 C C 3.234 178.050 174.990 -0.289 0.000 1.321 113 C CA 1.425 60.147 59.018 -0.493 0.000 1.752 113 C CB -1.066 26.480 27.740 -0.324 0.000 1.959 113 C HN 0.484 nan 8.230 nan 0.000 0.500 114 T N -0.725 113.661 114.554 -0.281 0.000 2.746 114 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 114 T C 1.808 176.199 174.700 -0.517 0.000 1.039 114 T CA 1.500 63.356 62.100 -0.407 0.000 1.142 114 T CB -0.535 68.098 68.868 -0.391 0.000 0.866 114 T HN 0.629 nan 8.240 nan 0.000 0.444 115 H N 1.386 120.245 119.070 -0.351 0.000 2.352 115 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 115 H C 2.400 177.687 175.328 -0.068 0.000 1.097 115 H CA 1.706 57.647 56.048 -0.178 0.000 1.311 115 H CB -0.312 29.302 29.762 -0.247 0.000 1.377 115 H HN 0.369 nan 8.280 nan 0.000 0.504 116 A N 1.175 124.031 122.820 0.060 0.000 1.898 116 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 116 A C 2.575 180.222 177.584 0.105 0.000 1.181 116 A CA 1.298 53.411 52.037 0.127 0.000 0.620 116 A CB -0.858 18.197 19.000 0.092 0.000 0.819 116 A HN 0.422 nan 8.150 nan 0.000 0.442 117 L N -1.079 120.158 121.223 0.024 0.000 1.990 117 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 117 L C 2.167 179.154 176.870 0.195 0.000 1.072 117 L CA 2.205 57.091 54.840 0.078 0.000 0.755 117 L CB -0.810 41.255 42.059 0.010 0.000 0.889 117 L HN 0.324 nan 8.230 nan 0.000 0.432 118 F N 0.345 120.265 119.950 -0.049 0.000 2.113 118 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 118 F C 2.749 178.481 175.800 -0.113 0.000 1.103 118 F CA 1.590 59.520 58.000 -0.115 0.000 1.248 118 F CB -1.174 37.730 39.000 -0.161 0.000 0.999 118 F HN 0.361 nan 8.300 nan 0.000 0.475 119 E N -1.327 118.951 120.200 0.129 0.000 2.107 119 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 119 E C 2.047 178.462 176.600 -0.309 0.000 0.982 119 E CA 1.093 57.445 56.400 -0.079 0.000 0.809 119 E CB 0.063 29.652 29.700 -0.185 0.000 0.756 119 E HN 0.385 nan 8.360 nan 0.000 0.459 120 H N -1.205 117.910 119.070 0.076 0.000 2.422 120 H HA 0.262 4.818 4.556 -0.000 0.000 0.303 120 H C 1.863 177.155 175.328 -0.060 0.000 1.033 120 H CA 0.926 56.979 56.048 0.007 0.000 1.335 120 H CB -0.144 29.621 29.762 0.004 0.000 1.458 120 H HN 0.232 nan 8.280 nan 0.000 0.556 121 A N 1.735 124.597 122.820 0.071 0.000 1.854 121 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 121 A C 2.546 180.083 177.584 -0.078 0.000 1.192 121 A CA 0.783 52.791 52.037 -0.048 0.000 0.611 121 A CB -0.881 18.167 19.000 0.081 0.000 0.832 121 A HN 0.190 nan 8.150 nan 0.000 0.442 122 L N 0.264 121.523 121.223 0.059 0.000 2.042 122 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 122 L C 2.956 179.834 176.870 0.014 0.000 1.076 122 L CA 1.980 56.869 54.840 0.081 0.000 0.749 122 L CB -1.139 40.921 42.059 0.002 0.000 0.893 122 L HN 0.675 nan 8.230 nan 0.000 0.432 123 T N -1.925 112.604 114.554 -0.041 0.000 2.962 123 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 123 T C 1.613 176.270 174.700 -0.071 0.000 1.088 123 T CA 1.036 63.109 62.100 -0.045 0.000 1.127 123 T CB -0.297 68.546 68.868 -0.042 0.000 0.883 123 T HN 0.484 nan 8.240 nan 0.000 0.493 124 K N -0.172 120.115 120.400 -0.189 0.000 2.486 124 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 124 K C 0.608 177.053 176.600 -0.258 0.000 1.033 124 K CA 0.369 56.493 56.287 -0.272 0.000 1.004 124 K CB -0.211 32.050 32.500 -0.399 0.000 0.798 124 K HN 0.319 nan 8.250 nan 0.000 0.495 125 F N 1.066 121.024 119.950 0.013 0.000 2.647 125 F HA 0.364 4.891 4.527 -0.000 0.000 0.300 125 F C 1.143 176.941 175.800 -0.003 0.000 1.106 125 F CA -0.619 57.385 58.000 0.006 0.000 1.313 125 F CB 0.722 39.724 39.000 0.005 0.000 1.007 125 F HN 0.293 nan 8.300 nan 0.000 0.536 126 G N 1.067 109.944 108.800 0.128 0.000 2.137 126 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 126 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 126 G C 0.132 175.062 174.900 0.049 0.000 1.002 126 G CA -0.186 44.957 45.100 0.072 0.000 0.702 126 G HN 0.308 nan 8.290 nan 0.000 0.515 127 I N 0.631 121.226 120.570 0.042 0.000 2.428 127 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 127 I C 0.727 176.832 176.117 -0.019 0.000 0.985 127 I CA -0.630 60.673 61.300 0.004 0.000 1.260 127 I CB 1.311 39.300 38.000 -0.019 0.000 1.389 127 I HN 0.141 nan 8.210 nan 0.000 0.484 128 Q N 4.820 124.623 119.800 0.005 0.000 2.243 128 Q HA 0.577 4.917 4.340 -0.000 0.000 0.252 128 Q C -1.213 174.778 176.000 -0.015 0.000 0.909 128 Q CA -0.647 55.179 55.803 0.038 0.000 0.922 128 Q CB 2.441 31.247 28.738 0.112 0.000 1.215 128 Q HN 0.373 nan 8.270 nan 0.000 0.427 129 V N 2.490 122.337 119.914 -0.112 0.000 2.638 129 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 129 V C -0.871 175.033 176.094 -0.318 0.000 1.052 129 V CA -0.834 61.257 62.300 -0.347 0.000 0.885 129 V CB 2.117 33.632 31.823 -0.514 0.000 0.999 129 V HN 0.755 nan 8.190 nan 0.000 0.424 130 D N 3.283 123.475 120.400 -0.346 0.000 2.498 130 D HA 0.506 5.146 4.640 -0.000 0.000 0.247 130 D C -1.156 174.918 176.300 -0.377 0.000 1.070 130 D CA -0.174 53.687 54.000 -0.231 0.000 0.842 130 D CB 2.444 43.240 40.800 -0.007 0.000 1.361 130 D HN 0.270 nan 8.370 nan 0.000 0.484 131 F N 2.415 122.319 119.950 -0.077 0.000 2.361 131 F HA 0.393 4.920 4.527 -0.000 0.000 0.364 131 F C 0.818 176.566 175.800 -0.088 0.000 1.120 131 F CA -0.767 57.200 58.000 -0.056 0.000 1.102 131 F CB 0.630 39.626 39.000 -0.006 0.000 1.183 131 F HN 0.186 nan 8.300 nan 0.000 0.476 132 I N -0.411 120.185 120.570 0.043 0.000 3.294 132 I HA 0.620 4.790 4.170 -0.000 0.000 0.311 132 I C -0.639 175.487 176.117 0.015 0.000 1.111 132 I CA -1.199 60.061 61.300 -0.066 0.000 0.976 132 I CB 1.849 39.670 38.000 -0.299 0.000 1.260 132 I HN 0.252 nan 8.210 nan 0.000 0.474 133 N N 1.757 120.457 118.700 -0.001 0.000 2.558 133 N HA 0.157 4.897 4.740 -0.000 0.000 0.233 133 N C 0.676 176.178 175.510 -0.013 0.000 1.038 133 N CA 0.017 53.071 53.050 0.005 0.000 0.934 133 N CB 0.800 39.288 38.487 0.003 0.000 1.175 133 N HN 0.827 nan 8.380 nan 0.000 0.512 134 T N -0.148 114.395 114.554 -0.019 0.000 3.072 134 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 134 T C 1.550 176.186 174.700 -0.106 0.000 1.127 134 T CA 0.685 62.751 62.100 -0.057 0.000 1.107 134 T CB 0.014 68.841 68.868 -0.069 0.000 0.910 134 T HN 0.322 nan 8.240 nan 0.000 0.513 135 A N 1.164 123.926 122.820 -0.097 0.000 2.119 135 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 135 A C 1.104 178.646 177.584 -0.069 0.000 1.153 135 A CA 0.148 52.121 52.037 -0.106 0.000 0.692 135 A CB -0.509 18.436 19.000 -0.093 0.000 0.799 135 A HN 0.664 nan 8.150 nan 0.000 0.458 136 I N 1.471 122.016 120.570 -0.042 0.000 2.312 136 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 136 I C -2.373 173.737 176.117 -0.012 0.000 1.031 136 I CA -2.273 59.016 61.300 -0.019 0.000 1.293 136 I CB 1.164 39.165 38.000 0.001 0.000 1.403 136 I HN -0.024 nan 8.210 nan 0.000 0.484 137 P HA -0.066 nan 4.420 nan 0.000 0.261 137 P C 0.958 178.263 177.300 0.009 0.000 1.165 137 P CA 0.997 64.092 63.100 -0.008 0.000 0.759 137 P CB 0.492 32.188 31.700 -0.007 0.000 0.772 138 G N 2.984 111.792 108.800 0.014 0.000 2.320 138 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 138 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 138 G C 1.245 176.183 174.900 0.064 0.000 1.033 138 G CA 0.126 45.244 45.100 0.030 0.000 0.620 138 G HN 0.483 nan 8.290 nan 0.000 0.517 139 E N 0.667 120.917 120.200 0.083 0.000 2.118 139 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 139 E C 2.758 179.501 176.600 0.238 0.000 0.992 139 E CA 1.421 57.926 56.400 0.176 0.000 0.804 139 E CB -0.445 29.322 29.700 0.111 0.000 0.741 139 E HN 0.515 nan 8.360 nan 0.000 0.458 140 V N 1.446 121.428 119.914 0.114 0.000 2.223 140 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 140 V C 2.363 178.531 176.094 0.122 0.000 1.045 140 V CA 1.894 64.254 62.300 0.100 0.000 1.000 140 V CB -0.414 31.429 31.823 0.034 0.000 0.635 140 V HN 0.202 nan 8.190 nan 0.000 0.445 141 K N -0.095 120.350 120.400 0.075 0.000 2.113 141 K HA -0.234 4.085 4.320 -0.000 0.000 0.208 141 K C 2.186 178.814 176.600 0.047 0.000 1.047 141 K CA 1.663 57.982 56.287 0.054 0.000 0.928 141 K CB -0.232 32.286 32.500 0.030 0.000 0.716 141 K HN 0.396 nan 8.250 nan 0.000 0.446 142 K N -0.401 120.024 120.400 0.041 0.000 2.209 142 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 142 K C 1.366 177.857 176.600 -0.181 0.000 1.048 142 K CA 1.207 57.447 56.287 -0.078 0.000 0.940 142 K CB -0.053 32.366 32.500 -0.136 0.000 0.729 142 K HN 0.292 nan 8.250 nan 0.000 0.451 143 H N -0.843 118.251 119.070 0.040 0.000 2.551 143 H HA 0.204 4.760 4.556 -0.000 0.000 0.271 143 H C -0.050 175.343 175.328 0.109 0.000 0.984 143 H CA -0.173 55.916 56.048 0.068 0.000 1.164 143 H CB 0.186 30.003 29.762 0.091 0.000 1.437 143 H HN -0.007 nan 8.280 nan 0.000 0.550 144 M N 1.479 121.174 119.600 0.158 0.000 2.239 144 M HA 0.105 4.585 4.480 -0.000 0.000 0.348 144 M C -0.162 176.175 176.300 0.063 0.000 1.239 144 M CA 0.910 56.293 55.300 0.138 0.000 1.114 144 M CB 0.600 33.254 32.600 0.090 0.000 1.641 144 M HN 0.123 nan 8.290 nan 0.000 0.453 145 K N 3.271 123.707 120.400 0.060 0.000 2.395 145 K HA 0.428 4.748 4.320 -0.000 0.000 0.245 145 K C -2.114 174.489 176.600 0.005 0.000 1.017 145 K CA -1.815 54.445 56.287 -0.045 0.000 0.852 145 K CB 1.207 33.565 32.500 -0.237 0.000 1.311 145 K HN 0.200 nan 8.250 nan 0.000 0.452 146 P HA -0.158 nan 4.420 nan 0.000 0.218 146 P C 0.350 177.659 177.300 0.015 0.000 1.149 146 P CA 1.304 64.404 63.100 0.000 0.000 0.817 146 P CB 0.072 31.764 31.700 -0.012 0.000 0.785 147 N N -2.061 116.648 118.700 0.015 0.000 2.268 147 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 147 N C -0.318 175.248 175.510 0.093 0.000 1.124 147 N CA 0.250 53.322 53.050 0.038 0.000 0.838 147 N CB -1.131 37.368 38.487 0.020 0.000 0.994 147 N HN -0.099 nan 8.380 nan 0.000 0.489 148 T N 1.840 116.477 114.554 0.139 0.000 2.784 148 T HA 0.102 4.452 4.350 -0.000 0.000 0.291 148 T C 0.993 175.725 174.700 0.053 0.000 0.942 148 T CA -0.042 62.162 62.100 0.173 0.000 1.161 148 T CB 1.089 70.095 68.868 0.229 0.000 0.885 148 T HN 0.097 nan 8.240 nan 0.000 0.534 149 K N 2.660 123.058 120.400 -0.004 0.000 2.350 149 K HA 0.331 4.651 4.320 -0.000 0.000 0.196 149 K C 0.523 177.105 176.600 -0.030 0.000 1.084 149 K CA 0.555 56.834 56.287 -0.014 0.000 0.967 149 K CB 0.757 33.240 32.500 -0.028 0.000 0.950 149 K HN 0.522 nan 8.250 nan 0.000 0.512 150 I N 1.102 121.622 120.570 -0.084 0.000 2.582 150 I HA 0.226 4.395 4.170 -0.000 0.000 0.292 150 I C -0.986 175.071 176.117 -0.100 0.000 1.066 150 I CA -1.062 60.188 61.300 -0.083 0.000 1.053 150 I CB 2.763 40.692 38.000 -0.118 0.000 1.241 150 I HN -0.390 nan 8.210 nan 0.000 0.421 151 V N 5.957 125.850 119.914 -0.034 0.000 2.448 151 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 151 V C -1.279 174.858 176.094 0.071 0.000 1.025 151 V CA -0.687 61.618 62.300 0.009 0.000 0.859 151 V CB 1.731 33.571 31.823 0.028 0.000 0.988 151 V HN 0.528 nan 8.190 nan 0.000 0.431 152 Y N 6.947 127.233 120.300 -0.023 0.000 2.425 152 Y HA 0.824 5.374 4.550 0.000 0.000 0.344 152 Y C -0.873 175.088 175.900 0.102 0.000 0.969 152 Y CA -1.301 56.773 58.100 -0.042 0.000 1.052 152 Y CB 1.837 40.335 38.460 0.063 0.000 1.215 152 Y HN 0.639 nan 8.280 nan 0.000 0.451 153 F N 0.976 120.729 119.950 -0.328 0.000 2.741 153 F HA 0.722 5.249 4.527 -0.000 0.000 0.313 153 F C -1.850 173.753 175.800 -0.329 0.000 1.153 153 F CA -1.345 56.550 58.000 -0.175 0.000 0.931 153 F CB 1.476 40.414 39.000 -0.104 0.000 1.335 153 F HN 0.371 nan 8.300 nan 0.000 0.460 154 E N 0.341 120.611 120.200 0.117 0.000 2.234 154 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 154 E C -1.477 175.171 176.600 0.079 0.000 0.877 154 E CA -1.071 55.321 56.400 -0.014 0.000 0.758 154 E CB 2.414 32.048 29.700 -0.109 0.000 1.170 154 E HN 0.739 nan 8.360 nan 0.000 0.415 155 T N 2.855 117.448 114.554 0.066 0.000 2.991 155 T HA 0.410 4.760 4.350 -0.000 0.000 0.303 155 T C -2.788 171.923 174.700 0.019 0.000 1.015 155 T CA -2.069 60.041 62.100 0.015 0.000 1.007 155 T CB 1.224 70.081 68.868 -0.017 0.000 1.034 155 T HN 0.087 nan 8.240 nan 0.000 0.446 156 P HA 0.438 nan 4.420 nan 0.000 0.271 156 P C -0.893 176.391 177.300 -0.027 0.000 1.218 156 P CA -0.417 62.712 63.100 0.049 0.000 0.780 156 P CB 0.419 32.205 31.700 0.143 0.000 0.901 157 A N 2.333 125.121 122.820 -0.053 0.000 2.371 157 A HA 0.242 4.562 4.320 -0.000 0.000 0.257 157 A C 0.377 177.885 177.584 -0.128 0.000 1.089 157 A CA -0.178 51.789 52.037 -0.115 0.000 0.794 157 A CB -0.322 18.645 19.000 -0.056 0.000 1.029 157 A HN 0.558 nan 8.150 nan 0.000 0.488 158 N N 2.065 120.629 118.700 -0.226 0.000 2.420 158 N HA 0.386 5.126 4.740 -0.000 0.000 0.249 158 N C -2.242 173.328 175.510 0.100 0.000 1.033 158 N CA -2.080 50.947 53.050 -0.039 0.000 0.944 158 N CB 1.461 39.860 38.487 -0.145 0.000 1.113 158 N HN 0.304 nan 8.380 nan 0.000 0.502 159 P HA 0.146 nan 4.420 nan 0.000 0.291 159 P C 0.562 177.917 177.300 0.093 0.000 1.388 159 P CA 0.136 63.317 63.100 0.134 0.000 1.061 159 P CB 0.258 31.981 31.700 0.037 0.000 1.534 160 T N -2.122 112.418 114.554 -0.022 0.000 3.035 160 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 160 T C 1.234 175.852 174.700 -0.136 0.000 1.109 160 T CA 0.270 62.310 62.100 -0.099 0.000 1.119 160 T CB -1.122 67.618 68.868 -0.214 0.000 0.900 160 T HN 0.031 nan 8.240 nan 0.000 0.503 161 L N -0.623 120.602 121.223 0.004 0.000 4.089 161 L HA -0.166 4.174 4.340 -0.000 0.000 0.408 161 L C 0.502 177.329 176.870 -0.073 0.000 1.184 161 L CA 0.217 55.084 54.840 0.046 0.000 0.947 161 L CB -2.117 40.015 42.059 0.122 0.000 2.066 161 L HN 0.462 nan 8.230 nan 0.000 0.851 162 K N 1.662 121.984 120.400 -0.131 0.000 2.448 162 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 162 K C 0.376 176.921 176.600 -0.091 0.000 1.009 162 K CA -0.323 55.880 56.287 -0.141 0.000 0.995 162 K CB 0.691 33.109 32.500 -0.137 0.000 0.917 162 K HN 0.136 nan 8.250 nan 0.000 0.481 163 I N 5.745 126.261 120.570 -0.090 0.000 2.396 163 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 163 I C 0.350 176.385 176.117 -0.137 0.000 0.999 163 I CA -0.599 60.644 61.300 -0.096 0.000 1.310 163 I CB 1.011 38.963 38.000 -0.081 0.000 1.404 163 I HN 0.595 nan 8.210 nan 0.000 0.496 164 I N 4.273 124.726 120.570 -0.194 0.000 2.433 164 I HA 0.171 4.340 4.170 -0.000 0.000 0.292 164 I C 0.057 175.972 176.117 -0.337 0.000 1.001 164 I CA -0.714 60.410 61.300 -0.293 0.000 1.119 164 I CB 1.967 39.696 38.000 -0.450 0.000 1.289 164 I HN 0.429 nan 8.210 nan 0.000 0.438 165 D N 7.016 127.243 120.400 -0.288 0.000 2.367 165 D HA 0.121 4.761 4.640 -0.000 0.000 0.255 165 D C 0.890 176.999 176.300 -0.318 0.000 1.300 165 D CA 0.249 54.092 54.000 -0.262 0.000 0.959 165 D CB 0.819 41.521 40.800 -0.164 0.000 1.064 165 D HN 0.474 nan 8.370 nan 0.000 0.509 166 M N 1.972 121.352 119.600 -0.368 0.000 2.117 166 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 166 M C 1.903 178.167 176.300 -0.061 0.000 1.065 166 M CA 1.188 56.319 55.300 -0.282 0.000 1.114 166 M CB -0.073 32.426 32.600 -0.168 0.000 1.361 166 M HN 0.438 nan 8.290 nan 0.000 0.408 167 E N 0.583 120.788 120.200 0.007 0.000 2.085 167 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 167 E C 2.109 178.731 176.600 0.037 0.000 0.994 167 E CA 1.382 57.855 56.400 0.122 0.000 0.801 167 E CB 0.036 29.849 29.700 0.189 0.000 0.743 167 E HN 0.322 nan 8.360 nan 0.000 0.453 168 R N -0.163 120.322 120.500 -0.025 0.000 2.073 168 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 168 R C 2.312 178.580 176.300 -0.053 0.000 1.134 168 R CA 1.488 57.565 56.100 -0.037 0.000 0.952 168 R CB -0.177 30.087 30.300 -0.061 0.000 0.850 168 R HN 0.109 nan 8.270 nan 0.000 0.433 169 V N 0.071 119.920 119.914 -0.108 0.000 2.343 169 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 169 V C 2.477 178.532 176.094 -0.064 0.000 1.051 169 V CA 1.808 64.044 62.300 -0.107 0.000 1.036 169 V CB -0.418 31.268 31.823 -0.228 0.000 0.654 169 V HN 0.556 nan 8.190 nan 0.000 0.451 170 C N -0.249 119.027 119.300 -0.039 0.000 2.429 170 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 170 C C 2.736 177.676 174.990 -0.083 0.000 1.262 170 C CA 0.932 59.884 59.018 -0.110 0.000 1.733 170 C CB -0.972 26.797 27.740 0.047 0.000 2.010 170 C HN 0.548 nan 8.230 nan 0.000 0.483 171 K N 0.793 121.208 120.400 0.025 0.000 2.057 171 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 171 K C 1.502 178.121 176.600 0.032 0.000 1.049 171 K CA 1.681 58.004 56.287 0.061 0.000 0.931 171 K CB -0.264 32.268 32.500 0.053 0.000 0.714 171 K HN 0.459 nan 8.250 nan 0.000 0.440 172 D N 0.746 121.146 120.400 -0.000 0.000 2.097 172 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 172 D C 1.875 178.172 176.300 -0.006 0.000 0.989 172 D CA 1.431 55.433 54.000 0.003 0.000 0.827 172 D CB -0.282 40.517 40.800 -0.002 0.000 0.966 172 D HN 0.206 nan 8.370 nan 0.000 0.456 173 A N 0.319 123.099 122.820 -0.066 0.000 1.902 173 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 173 A C 1.597 179.162 177.584 -0.032 0.000 1.181 173 A CA 1.360 53.344 52.037 -0.088 0.000 0.623 173 A CB -1.034 17.837 19.000 -0.216 0.000 0.818 173 A HN 0.407 nan 8.150 nan 0.000 0.443 174 H N -0.006 119.088 119.070 0.040 0.000 2.543 174 H HA 0.076 4.631 4.556 -0.000 0.000 0.269 174 H C 2.055 177.398 175.328 0.025 0.000 1.005 174 H CA 0.316 56.383 56.048 0.031 0.000 1.146 174 H CB 0.162 29.942 29.762 0.030 0.000 1.353 174 H HN 0.669 nan 8.280 nan 0.000 0.595 175 S N -0.173 115.596 115.700 0.114 0.000 2.522 175 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 175 S C 0.993 175.631 174.600 0.064 0.000 0.986 175 S CA -0.007 58.237 58.200 0.075 0.000 0.929 175 S CB 0.133 63.363 63.200 0.049 0.000 0.769 175 S HN 0.529 nan 8.310 nan 0.000 0.529 176 Q N 0.744 120.588 119.800 0.073 0.000 2.306 176 Q HA 0.333 4.673 4.340 -0.000 0.000 0.265 176 Q C -1.065 174.977 176.000 0.071 0.000 1.022 176 Q CA -0.823 55.015 55.803 0.059 0.000 0.853 176 Q CB 1.172 29.941 28.738 0.051 0.000 1.327 176 Q HN 0.151 nan 8.270 nan 0.000 0.449 177 E N 1.090 121.320 120.200 0.050 0.000 2.383 177 E HA 0.221 4.570 4.350 -0.000 0.000 0.264 177 E C 0.369 176.999 176.600 0.050 0.000 1.050 177 E CA 0.933 57.360 56.400 0.044 0.000 0.896 177 E CB 0.943 30.657 29.700 0.023 0.000 0.982 177 E HN 0.987 nan 8.360 nan 0.000 0.424 178 G N 0.962 109.791 108.800 0.049 0.000 2.147 178 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 178 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 178 G C -0.037 174.901 174.900 0.062 0.000 1.005 178 G CA 0.252 45.378 45.100 0.044 0.000 0.713 178 G HN 0.291 nan 8.290 nan 0.000 0.515 179 V N 0.763 120.741 119.914 0.107 0.000 2.513 179 V HA 0.691 4.811 4.120 -0.000 0.000 0.299 179 V C 0.629 176.808 176.094 0.142 0.000 1.035 179 V CA -0.857 61.503 62.300 0.099 0.000 0.889 179 V CB 1.998 33.873 31.823 0.086 0.000 0.988 179 V HN 0.280 nan 8.190 nan 0.000 0.440 180 L N 4.368 125.638 121.223 0.078 0.000 2.296 180 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 180 L C -0.597 176.299 176.870 0.043 0.000 1.023 180 L CA -0.713 54.181 54.840 0.090 0.000 0.812 180 L CB 1.974 44.063 42.059 0.050 0.000 1.223 180 L HN 0.377 nan 8.230 nan 0.000 0.421 181 V N 5.184 125.130 119.914 0.053 0.000 2.407 181 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 181 V C 0.118 176.161 176.094 -0.085 0.000 1.037 181 V CA -0.270 62.013 62.300 -0.028 0.000 0.900 181 V CB 1.672 33.474 31.823 -0.035 0.000 0.983 181 V HN 0.492 nan 8.190 nan 0.000 0.459 182 I N 4.231 124.675 120.570 -0.209 0.000 2.418 182 I HA 0.703 4.873 4.170 -0.000 0.000 0.287 182 I C 0.151 175.819 176.117 -0.748 0.000 1.008 182 I CA -0.502 60.628 61.300 -0.284 0.000 1.104 182 I CB 1.827 39.809 38.000 -0.029 0.000 1.264 182 I HN 0.659 nan 8.210 nan 0.000 0.438 183 A N 4.396 126.807 122.820 -0.682 0.000 2.318 183 A HA 0.470 4.790 4.320 -0.000 0.000 0.324 183 A C -0.840 176.384 177.584 -0.601 0.000 1.170 183 A CA -0.527 50.957 52.037 -0.921 0.000 0.810 183 A CB 1.048 19.699 19.000 -0.582 0.000 1.198 183 A HN 0.669 nan 8.150 nan 0.000 0.484 184 D N 1.800 121.838 120.400 -0.605 0.000 2.380 184 D HA 0.108 4.747 4.640 -0.000 0.000 0.230 184 D C 0.078 176.207 176.300 -0.284 0.000 1.154 184 D CA -0.031 53.749 54.000 -0.367 0.000 0.859 184 D CB 0.585 41.238 40.800 -0.246 0.000 1.045 184 D HN 0.447 nan 8.370 nan 0.000 0.495 185 N N 2.332 120.817 118.700 -0.359 0.000 2.295 185 N HA 0.030 4.770 4.740 -0.000 0.000 0.221 185 N C 0.951 176.424 175.510 -0.061 0.000 1.129 185 N CA 0.018 52.920 53.050 -0.248 0.000 0.836 185 N CB 0.328 38.637 38.487 -0.297 0.000 1.040 185 N HN 0.255 nan 8.380 nan 0.000 0.494 186 T N -0.152 114.420 114.554 0.030 0.000 2.652 186 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 186 T C 1.130 176.138 174.700 0.514 0.000 1.039 186 T CA 1.134 63.440 62.100 0.344 0.000 1.153 186 T CB -0.304 68.718 68.868 0.256 0.000 0.863 186 T HN 0.204 nan 8.240 nan 0.000 0.428 187 F N 0.903 120.947 119.950 0.157 0.000 2.269 187 F HA -0.043 4.484 4.527 -0.000 0.000 0.301 187 F C 2.627 178.452 175.800 0.041 0.000 1.082 187 F CA -0.522 57.585 58.000 0.179 0.000 1.360 187 F CB -1.151 37.920 39.000 0.120 0.000 1.041 187 F HN 0.271 nan 8.300 nan 0.000 0.512 188 C N -1.154 118.269 119.300 0.206 0.000 2.538 188 C HA 0.263 4.723 4.460 -0.000 0.000 0.281 188 C C 1.258 176.243 174.990 -0.007 0.000 1.320 188 C CA 0.616 59.659 59.018 0.042 0.000 1.714 188 C CB -0.942 26.834 27.740 0.059 0.000 2.095 188 C HN 0.656 nan 8.230 nan 0.000 0.497 189 S N -0.138 115.655 115.700 0.155 0.000 3.656 189 S HA -0.104 4.366 4.470 -0.000 0.000 0.764 189 S C -2.630 172.052 174.600 0.138 0.000 1.134 189 S CA -0.005 58.290 58.200 0.157 0.000 1.138 189 S CB -1.800 61.411 63.200 0.019 0.000 0.596 189 S HN 0.153 nan 8.310 nan 0.000 0.459 190 P HA 0.077 nan 4.420 nan 0.000 0.230 190 P C 1.408 178.734 177.300 0.043 0.000 1.158 190 P CA 0.901 64.050 63.100 0.082 0.000 0.769 190 P CB -0.043 31.686 31.700 0.048 0.000 0.807 191 M N -1.895 117.714 119.600 0.016 0.000 2.447 191 M HA 0.067 4.547 4.480 -0.000 0.000 0.264 191 M C 1.803 178.094 176.300 -0.015 0.000 1.095 191 M CA 1.017 56.316 55.300 -0.001 0.000 1.125 191 M CB -0.700 31.887 32.600 -0.020 0.000 1.389 191 M HN 0.041 nan 8.290 nan 0.000 0.459 192 I N -1.387 119.173 120.570 -0.017 0.000 3.300 192 I HA 0.010 4.180 4.170 -0.000 0.000 0.279 192 I C 0.062 176.177 176.117 -0.003 0.000 1.172 192 I CA 0.601 61.877 61.300 -0.040 0.000 1.431 192 I CB 0.590 38.545 38.000 -0.075 0.000 1.240 192 I HN 0.029 nan 8.210 nan 0.000 0.453 193 T N 0.672 115.249 114.554 0.039 0.000 2.912 193 T HA 0.332 4.682 4.350 -0.000 0.000 0.299 193 T C -0.690 174.078 174.700 0.113 0.000 1.052 193 T CA -0.513 61.639 62.100 0.087 0.000 0.996 193 T CB 1.695 70.605 68.868 0.071 0.000 1.070 193 T HN 0.032 nan 8.240 nan 0.000 0.465 194 N N 3.161 121.947 118.700 0.144 0.000 2.706 194 N HA 0.253 4.993 4.740 -0.000 0.000 0.240 194 N C -2.103 173.518 175.510 0.184 0.000 1.039 194 N CA -1.884 51.234 53.050 0.113 0.000 0.888 194 N CB 1.674 40.184 38.487 0.038 0.000 1.128 194 N HN 0.296 nan 8.380 nan 0.000 0.512 195 P HA -0.187 nan 4.420 nan 0.000 0.219 195 P C 1.646 179.092 177.300 0.243 0.000 1.146 195 P CA 0.817 64.080 63.100 0.273 0.000 0.808 195 P CB 0.160 31.938 31.700 0.130 0.000 0.779 196 V N -2.725 117.255 119.914 0.110 0.000 2.720 196 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 196 V C 1.650 177.735 176.094 -0.015 0.000 1.082 196 V CA 2.062 64.394 62.300 0.053 0.000 1.101 196 V CB -1.525 30.304 31.823 0.010 0.000 0.693 196 V HN -0.006 nan 8.190 nan 0.000 0.479 197 D N 0.831 121.161 120.400 -0.116 0.000 2.221 197 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 197 D C 1.577 177.527 176.300 -0.584 0.000 0.982 197 D CA 1.628 55.386 54.000 -0.403 0.000 0.857 197 D CB -0.307 40.088 40.800 -0.675 0.000 0.934 197 D HN 0.656 nan 8.370 nan 0.000 0.475 198 F N -0.981 118.985 119.950 0.025 0.000 2.727 198 F HA 0.321 4.848 4.527 0.000 0.000 0.302 198 F C 1.887 177.724 175.800 0.062 0.000 1.097 198 F CA 0.274 58.295 58.000 0.035 0.000 1.330 198 F CB 0.638 39.658 39.000 0.034 0.000 1.084 198 F HN 0.012 nan 8.300 nan 0.000 0.578 199 G N -0.064 108.834 108.800 0.163 0.000 2.184 199 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 199 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 199 G C 0.116 175.162 174.900 0.243 0.000 0.995 199 G CA -0.190 45.023 45.100 0.188 0.000 0.651 199 G HN 0.066 nan 8.290 nan 0.000 0.511 200 V N 1.530 121.565 119.914 0.202 0.000 2.763 200 V HA 0.181 4.300 4.120 -0.000 0.000 0.306 200 V C 1.321 177.483 176.094 0.114 0.000 1.059 200 V CA 1.011 63.401 62.300 0.151 0.000 1.138 200 V CB 1.208 33.096 31.823 0.108 0.000 0.940 200 V HN 0.331 nan 8.190 nan 0.000 0.489 201 D N 1.956 122.415 120.400 0.097 0.000 2.259 201 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 201 D C 0.113 176.431 176.300 0.030 0.000 0.961 201 D CA 1.016 55.061 54.000 0.074 0.000 0.878 201 D CB 0.742 41.604 40.800 0.104 0.000 1.009 201 D HN 0.366 nan 8.370 nan 0.000 0.490 202 V N 1.577 121.493 119.914 0.003 0.000 2.588 202 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 202 V C -0.176 175.882 176.094 -0.059 0.000 1.042 202 V CA -0.823 61.471 62.300 -0.010 0.000 0.877 202 V CB 2.722 34.548 31.823 0.005 0.000 0.996 202 V HN -0.239 nan 8.190 nan 0.000 0.425 203 V N 4.983 124.870 119.914 -0.044 0.000 2.487 203 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 203 V C -0.143 175.900 176.094 -0.086 0.000 1.028 203 V CA -0.564 61.675 62.300 -0.101 0.000 0.860 203 V CB 1.916 33.705 31.823 -0.055 0.000 0.991 203 V HN 0.793 nan 8.190 nan 0.000 0.427 204 V N 1.702 121.518 119.914 -0.164 0.000 3.019 204 V HA 0.762 4.882 4.120 -0.000 0.000 0.317 204 V C -0.707 175.240 176.094 -0.244 0.000 1.094 204 V CA -0.467 61.787 62.300 -0.078 0.000 1.000 204 V CB 2.240 34.075 31.823 0.020 0.000 1.060 204 V HN 0.883 nan 8.190 nan 0.000 0.443 205 H N 0.678 119.777 119.070 0.047 0.000 2.996 205 H HA 0.450 5.006 4.556 -0.000 0.000 0.368 205 H C -0.951 174.411 175.328 0.055 0.000 1.185 205 H CA -0.419 55.663 56.048 0.055 0.000 1.160 205 H CB 2.230 32.031 29.762 0.066 0.000 1.820 205 H HN 0.821 nan 8.280 nan 0.000 0.547 206 S N 1.246 117.058 115.700 0.188 0.000 2.409 206 S HA 0.322 4.792 4.470 -0.000 0.000 0.308 206 S C 1.044 175.725 174.600 0.134 0.000 1.080 206 S CA -0.126 58.142 58.200 0.114 0.000 1.081 206 S CB -0.035 63.188 63.200 0.038 0.000 1.009 206 S HN 0.707 nan 8.310 nan 0.000 0.502 207 A N 4.258 127.144 122.820 0.110 0.000 2.209 207 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 207 A C 1.942 179.555 177.584 0.050 0.000 1.158 207 A CA 1.197 53.275 52.037 0.068 0.000 0.742 207 A CB -0.818 18.209 19.000 0.045 0.000 0.790 207 A HN 0.783 nan 8.150 nan 0.000 0.472 208 T N 0.369 114.949 114.554 0.045 0.000 2.897 208 T HA -0.098 4.252 4.350 -0.000 0.000 0.271 208 T C 1.497 176.191 174.700 -0.010 0.000 1.084 208 T CA 1.379 63.492 62.100 0.022 0.000 1.123 208 T CB -0.032 68.845 68.868 0.015 0.000 0.865 208 T HN 0.417 nan 8.240 nan 0.000 0.496 209 K N 0.519 120.913 120.400 -0.011 0.000 3.844 209 K HA 0.274 4.594 4.320 -0.000 0.000 0.187 209 K C 1.639 178.169 176.600 -0.116 0.000 1.145 209 K CA 0.076 56.297 56.287 -0.110 0.000 1.712 209 K CB -1.102 31.351 32.500 -0.079 0.000 2.385 209 K HN 0.113 nan 8.250 nan 0.000 0.570 210 Y N 1.409 121.720 120.300 0.018 0.000 2.165 210 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 210 Y C 2.415 178.312 175.900 -0.006 0.000 1.155 210 Y CA 1.162 59.261 58.100 -0.002 0.000 1.164 210 Y CB -0.750 37.717 38.460 0.011 0.000 0.978 210 Y HN 0.189 nan 8.280 nan 0.000 0.513 211 I N -0.075 120.577 120.570 0.137 0.000 2.099 211 I HA -0.381 3.788 4.170 -0.000 0.000 0.239 211 I C 2.345 178.492 176.117 0.051 0.000 1.066 211 I CA 2.072 63.399 61.300 0.046 0.000 1.324 211 I CB -0.453 37.519 38.000 -0.047 0.000 1.037 211 I HN 0.247 nan 8.210 nan 0.000 0.401 212 N N 0.703 119.436 118.700 0.054 0.000 2.106 212 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 212 N C 1.475 177.097 175.510 0.187 0.000 1.029 212 N CA 1.848 54.948 53.050 0.083 0.000 0.848 212 N CB -0.197 38.328 38.487 0.063 0.000 1.007 212 N HN 0.396 nan 8.380 nan 0.000 0.423 213 G N -1.379 107.469 108.800 0.081 0.000 2.175 213 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.265 213 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.265 213 G C 0.201 174.957 174.900 -0.241 0.000 0.979 213 G CA 1.162 46.233 45.100 -0.048 0.000 0.663 213 G HN 0.655 nan 8.290 nan 0.000 0.533 214 H N -0.991 118.060 119.070 -0.031 0.000 2.767 214 H HA 0.379 4.935 4.556 -0.000 0.000 0.260 214 H C 1.471 176.788 175.328 -0.019 0.000 1.172 214 H CA 0.591 56.626 56.048 -0.023 0.000 1.048 214 H CB 0.527 30.279 29.762 -0.015 0.000 1.697 214 H HN 0.349 nan 8.280 nan 0.000 0.606 215 T N 0.666 115.245 114.554 0.042 0.000 4.331 215 T HA -0.194 4.156 4.350 -0.000 0.000 0.323 215 T C 0.404 175.131 174.700 0.045 0.000 0.836 215 T CA 1.454 63.565 62.100 0.018 0.000 1.985 215 T CB -1.191 67.675 68.868 -0.004 0.000 1.919 215 T HN 0.761 nan 8.240 nan 0.000 0.905 216 D N -1.505 118.936 120.400 0.068 0.000 2.525 216 D HA 0.404 5.044 4.640 -0.000 0.000 0.231 216 D C 0.081 176.424 176.300 0.071 0.000 1.216 216 D CA -0.190 53.852 54.000 0.070 0.000 0.813 216 D CB 0.422 41.272 40.800 0.082 0.000 1.108 216 D HN 0.427 nan 8.370 nan 0.000 0.524 217 V N 0.741 120.693 119.914 0.062 0.000 2.709 217 V HA 0.457 4.577 4.120 -0.000 0.000 0.308 217 V C -0.608 175.518 176.094 0.054 0.000 1.062 217 V CA -0.975 61.363 62.300 0.064 0.000 0.901 217 V CB 2.657 34.514 31.823 0.056 0.000 1.003 217 V HN -0.054 nan 8.190 nan 0.000 0.425 218 V N 3.821 123.770 119.914 0.058 0.000 2.370 218 V HA 0.942 5.062 4.120 -0.000 0.000 0.283 218 V C 0.212 176.341 176.094 0.059 0.000 1.023 218 V CA 0.072 62.404 62.300 0.053 0.000 0.857 218 V CB 1.161 33.016 31.823 0.054 0.000 0.985 218 V HN 1.141 nan 8.190 nan 0.000 0.443 219 A N 3.845 126.699 122.820 0.058 0.000 2.586 219 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 219 A C -0.410 177.216 177.584 0.070 0.000 1.062 219 A CA -0.047 52.028 52.037 0.063 0.000 0.666 219 A CB 1.643 20.679 19.000 0.059 0.000 1.281 219 A HN 1.157 nan 8.150 nan 0.000 0.421 220 G N -0.673 108.174 108.800 0.078 0.000 2.605 220 G HA2 0.711 4.671 3.960 -0.000 0.000 0.296 220 G HA3 0.711 4.671 3.960 -0.000 0.000 0.296 220 G C -1.471 173.489 174.900 0.102 0.000 1.304 220 G CA -0.686 44.472 45.100 0.096 0.000 0.941 220 G HN 0.861 nan 8.290 nan 0.000 0.475 221 L N -0.122 121.182 121.223 0.135 0.000 2.409 221 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 221 L C -0.826 176.132 176.870 0.147 0.000 0.992 221 L CA -0.698 54.224 54.840 0.136 0.000 0.817 221 L CB 2.704 44.849 42.059 0.144 0.000 1.350 221 L HN 0.337 nan 8.230 nan 0.000 0.411 222 I N 1.288 121.926 120.570 0.114 0.000 2.447 222 I HA 0.483 4.652 4.170 -0.000 0.000 0.287 222 I C -1.058 175.110 176.117 0.085 0.000 1.023 222 I CA -0.359 60.996 61.300 0.092 0.000 1.083 222 I CB 1.875 39.919 38.000 0.074 0.000 1.245 222 I HN 0.505 nan 8.210 nan 0.000 0.434 223 C N 4.487 123.834 119.300 0.078 0.000 2.498 223 C HA 1.011 5.471 4.460 -0.000 0.000 0.316 223 C C 0.617 175.632 174.990 0.042 0.000 1.209 223 C CA -0.441 58.619 59.018 0.069 0.000 1.518 223 C CB 0.655 28.451 27.740 0.093 0.000 2.147 223 C HN 1.078 nan 8.230 nan 0.000 0.483 224 G N 2.086 110.906 108.800 0.033 0.000 2.356 224 G HA2 0.338 4.298 3.960 -0.000 0.000 0.281 224 G HA3 0.338 4.298 3.960 -0.000 0.000 0.281 224 G C -1.840 173.069 174.900 0.016 0.000 1.246 224 G CA -0.683 44.429 45.100 0.022 0.000 0.889 224 G HN 0.524 nan 8.290 nan 0.000 0.486 225 K N 0.366 120.772 120.400 0.010 0.000 2.319 225 K HA 0.471 4.790 4.320 -0.000 0.000 0.265 225 K C 1.527 178.131 176.600 0.007 0.000 1.000 225 K CA 0.345 56.635 56.287 0.004 0.000 0.943 225 K CB 1.288 33.788 32.500 -0.000 0.000 0.950 225 K HN 0.687 nan 8.250 nan 0.000 0.485 226 A N 1.755 124.577 122.820 0.003 0.000 1.898 226 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 226 A C 1.865 179.449 177.584 0.001 0.000 1.181 226 A CA 1.969 54.008 52.037 0.002 0.000 0.620 226 A CB -0.319 18.680 19.000 -0.002 0.000 0.819 226 A HN 0.831 nan 8.150 nan 0.000 0.442 227 D N -0.133 120.267 120.400 -0.001 0.000 2.078 227 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 227 D C 1.830 178.132 176.300 0.003 0.000 0.990 227 D CA 1.634 55.633 54.000 -0.001 0.000 0.827 227 D CB -0.404 40.394 40.800 -0.004 0.000 0.975 227 D HN 0.240 nan 8.370 nan 0.000 0.451 228 L N -0.127 121.100 121.223 0.006 0.000 2.046 228 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 228 L C 2.197 179.075 176.870 0.015 0.000 1.077 228 L CA 1.388 56.234 54.840 0.010 0.000 0.747 228 L CB -0.630 41.437 42.059 0.013 0.000 0.896 228 L HN 0.081 nan 8.230 nan 0.000 0.432 229 L N -0.623 120.609 121.223 0.016 0.000 2.201 229 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 229 L C 2.520 179.400 176.870 0.018 0.000 1.105 229 L CA 1.504 56.357 54.840 0.021 0.000 0.775 229 L CB -0.892 41.182 42.059 0.025 0.000 0.913 229 L HN 0.457 nan 8.230 nan 0.000 0.440 230 Q N -0.827 118.979 119.800 0.010 0.000 2.119 230 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 230 Q C 2.102 178.108 176.000 0.010 0.000 0.972 230 Q CA 1.467 57.274 55.803 0.006 0.000 0.847 230 Q CB -0.060 28.676 28.738 -0.003 0.000 0.903 230 Q HN 0.396 nan 8.270 nan 0.000 0.433 231 Q N -0.012 119.794 119.800 0.010 0.000 2.079 231 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 231 Q C 2.246 178.257 176.000 0.017 0.000 0.974 231 Q CA 1.350 57.160 55.803 0.012 0.000 0.840 231 Q CB -0.205 28.539 28.738 0.009 0.000 0.898 231 Q HN 0.510 nan 8.270 nan 0.000 0.430 232 I N 0.575 121.157 120.570 0.021 0.000 2.286 232 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 232 I C 2.684 178.821 176.117 0.033 0.000 1.115 232 I CA 1.222 62.539 61.300 0.028 0.000 1.392 232 I CB -0.234 37.786 38.000 0.034 0.000 1.065 232 I HN 0.153 nan 8.210 nan 0.000 0.418 233 R N 1.200 121.719 120.500 0.031 0.000 2.073 233 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 233 R C 2.200 178.522 176.300 0.038 0.000 1.120 233 R CA 1.459 57.580 56.100 0.036 0.000 0.967 233 R CB -0.130 30.188 30.300 0.029 0.000 0.862 233 R HN 0.229 nan 8.270 nan 0.000 0.436 234 M N -0.397 119.221 119.600 0.030 0.000 2.388 234 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 234 M C 1.503 177.824 176.300 0.035 0.000 1.088 234 M CA 0.702 56.022 55.300 0.034 0.000 1.134 234 M CB 0.698 33.314 32.600 0.027 0.000 1.384 234 M HN 0.054 nan 8.290 nan 0.000 0.447 235 V N -1.417 118.514 119.914 0.028 0.000 2.735 235 V HA 0.171 4.291 4.120 -0.000 0.000 0.234 235 V C 2.352 178.460 176.094 0.023 0.000 1.121 235 V CA 1.389 63.702 62.300 0.021 0.000 1.160 235 V CB -1.081 30.748 31.823 0.010 0.000 0.908 235 V HN 0.434 nan 8.190 nan 0.000 0.495 236 G N 0.828 109.643 108.800 0.025 0.000 2.446 236 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 236 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 236 G C 1.423 176.348 174.900 0.040 0.000 1.168 236 G CA 1.332 46.449 45.100 0.029 0.000 0.771 236 G HN 0.330 nan 8.290 nan 0.000 0.551 237 I N 0.782 121.380 120.570 0.048 0.000 2.270 237 I HA 0.038 4.208 4.170 -0.000 0.000 0.239 237 I C 2.460 178.617 176.117 0.066 0.000 1.080 237 I CA 1.132 62.466 61.300 0.058 0.000 1.383 237 I CB -1.144 36.893 38.000 0.061 0.000 1.097 237 I HN 0.208 nan 8.210 nan 0.000 0.420 238 K N 0.584 121.025 120.400 0.069 0.000 2.057 238 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 238 K C 1.265 177.910 176.600 0.074 0.000 1.049 238 K CA 1.947 58.285 56.287 0.084 0.000 0.931 238 K CB 0.215 32.765 32.500 0.084 0.000 0.714 238 K HN 0.270 nan 8.250 nan 0.000 0.440 239 D N -0.655 119.776 120.400 0.053 0.000 2.856 239 D HA 0.087 4.726 4.640 -0.000 0.000 0.283 239 D C 1.976 178.293 176.300 0.028 0.000 1.051 239 D CA 0.512 54.536 54.000 0.040 0.000 0.965 239 D CB 0.002 40.816 40.800 0.024 0.000 1.201 239 D HN 0.154 nan 8.370 nan 0.000 0.474 240 I N 1.257 121.838 120.570 0.019 0.000 2.235 240 I HA -0.145 4.025 4.170 -0.000 0.000 0.241 240 I C 2.428 178.559 176.117 0.024 0.000 1.085 240 I CA 1.610 62.913 61.300 0.005 0.000 1.378 240 I CB -0.193 37.800 38.000 -0.012 0.000 1.076 240 I HN 0.071 nan 8.210 nan 0.000 0.415 241 T N -2.228 112.349 114.554 0.038 0.000 2.983 241 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 241 T C 1.684 176.418 174.700 0.056 0.000 1.037 241 T CA 0.596 62.725 62.100 0.050 0.000 1.142 241 T CB -0.062 68.840 68.868 0.056 0.000 0.876 241 T HN 0.463 nan 8.240 nan 0.000 0.455 242 G N 1.276 110.112 108.800 0.060 0.000 2.249 242 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 242 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 242 G C 0.259 175.199 174.900 0.067 0.000 1.036 242 G CA 0.459 45.601 45.100 0.070 0.000 0.824 242 G HN 0.874 nan 8.290 nan 0.000 0.504 243 S N -0.113 115.626 115.700 0.064 0.000 3.869 243 S HA 0.470 4.940 4.470 -0.000 0.000 0.241 243 S C 0.633 175.271 174.600 0.063 0.000 1.363 243 S CA -0.243 57.995 58.200 0.064 0.000 0.894 243 S CB 0.002 63.241 63.200 0.065 0.000 1.519 243 S HN 0.625 nan 8.310 nan 0.000 0.470 244 V N 6.519 126.470 119.914 0.060 0.000 2.364 244 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 244 V C 0.570 176.696 176.094 0.053 0.000 1.036 244 V CA -0.698 61.636 62.300 0.056 0.000 0.880 244 V CB 0.917 32.769 31.823 0.048 0.000 0.991 244 V HN 0.756 nan 8.190 nan 0.000 0.460 245 I N 4.100 124.705 120.570 0.058 0.000 2.634 245 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 245 I C 1.007 177.161 176.117 0.062 0.000 1.124 245 I CA 0.460 61.798 61.300 0.063 0.000 1.417 245 I CB 1.231 39.271 38.000 0.067 0.000 1.396 245 I HN 0.737 nan 8.210 nan 0.000 0.571 246 S N 7.687 123.431 115.700 0.074 0.000 2.531 246 S HA 0.254 4.724 4.470 -0.000 0.000 0.279 246 S C -1.600 173.063 174.600 0.105 0.000 1.305 246 S CA -1.077 57.173 58.200 0.084 0.000 1.058 246 S CB 1.155 64.425 63.200 0.116 0.000 0.899 246 S HN 0.487 nan 8.310 nan 0.000 0.493 247 P HA -0.150 nan 4.420 nan 0.000 0.218 247 P C 1.351 178.738 177.300 0.144 0.000 1.148 247 P CA 1.014 64.184 63.100 0.117 0.000 0.822 247 P CB -0.100 31.663 31.700 0.105 0.000 0.784 248 H N 0.139 119.231 119.070 0.036 0.000 2.357 248 H HA -0.106 4.450 4.556 0.000 0.000 0.301 248 H C 1.022 176.430 175.328 0.134 0.000 1.082 248 H CA 1.767 57.833 56.048 0.030 0.000 1.342 248 H CB -0.322 29.419 29.762 -0.035 0.000 1.389 248 H HN -0.000 nan 8.280 nan 0.000 0.511 249 D N 0.615 121.070 120.400 0.091 0.000 2.123 249 D HA -0.009 4.631 4.640 -0.000 0.000 0.200 249 D C 2.360 178.688 176.300 0.048 0.000 0.976 249 D CA 1.328 55.357 54.000 0.049 0.000 0.831 249 D CB -0.442 40.431 40.800 0.122 0.000 0.974 249 D HN 0.474 nan 8.370 nan 0.000 0.469 250 A N 0.094 122.967 122.820 0.087 0.000 1.908 250 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 250 A C 2.148 179.792 177.584 0.099 0.000 1.181 250 A CA 1.477 53.564 52.037 0.083 0.000 0.627 250 A CB -1.339 17.719 19.000 0.097 0.000 0.818 250 A HN 0.451 nan 8.150 nan 0.000 0.445 251 W N 0.555 121.809 121.300 -0.078 0.000 2.342 251 W HA -0.156 4.504 4.660 0.000 0.000 0.297 251 W C 1.734 178.170 176.519 -0.138 0.000 1.213 251 W CA 1.849 59.137 57.345 -0.095 0.000 1.251 251 W CB -0.192 29.206 29.460 -0.104 0.000 1.136 251 W HN 0.263 nan 8.180 nan 0.000 0.526 252 L N 0.080 121.357 121.223 0.090 0.000 2.131 252 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 252 L C 2.301 179.080 176.870 -0.152 0.000 1.092 252 L CA 1.252 56.043 54.840 -0.081 0.000 0.759 252 L CB -0.697 41.323 42.059 -0.066 0.000 0.903 252 L HN 0.054 nan 8.230 nan 0.000 0.435 253 I N -0.826 119.693 120.570 -0.085 0.000 2.202 253 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 253 I C 2.489 178.538 176.117 -0.114 0.000 1.091 253 I CA 1.342 62.604 61.300 -0.063 0.000 1.368 253 I CB -0.515 37.475 38.000 -0.017 0.000 1.058 253 I HN 0.190 nan 8.210 nan 0.000 0.410 254 T N 0.480 114.940 114.554 -0.155 0.000 2.720 254 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 254 T C 2.023 176.550 174.700 -0.289 0.000 1.037 254 T CA 1.449 63.427 62.100 -0.204 0.000 1.144 254 T CB -0.320 68.416 68.868 -0.220 0.000 0.864 254 T HN 0.297 nan 8.240 nan 0.000 0.444 255 R N 0.510 120.748 120.500 -0.436 0.000 2.080 255 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 255 R C 2.733 178.860 176.300 -0.287 0.000 1.137 255 R CA 1.814 57.638 56.100 -0.460 0.000 0.943 255 R CB -0.821 29.101 30.300 -0.629 0.000 0.846 255 R HN 0.454 nan 8.270 nan 0.000 0.431 256 G N 1.245 109.904 108.800 -0.235 0.000 2.422 256 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.218 256 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.218 256 G C 1.325 176.232 174.900 0.011 0.000 1.146 256 G CA 0.672 45.727 45.100 -0.075 0.000 0.769 256 G HN 0.337 nan 8.290 nan 0.000 0.547 257 L N 2.089 123.284 121.223 -0.048 0.000 2.131 257 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 257 L C 3.005 179.846 176.870 -0.048 0.000 1.092 257 L CA 2.349 57.166 54.840 -0.038 0.000 0.759 257 L CB -0.572 41.450 42.059 -0.062 0.000 0.903 257 L HN 0.337 nan 8.230 nan 0.000 0.435 258 S N -2.190 113.457 115.700 -0.089 0.000 2.442 258 S HA -0.142 4.328 4.470 -0.000 0.000 0.236 258 S C 1.582 176.153 174.600 -0.047 0.000 1.007 258 S CA 1.204 59.347 58.200 -0.096 0.000 0.965 258 S CB -1.196 61.914 63.200 -0.150 0.000 0.773 258 S HN 0.657 nan 8.310 nan 0.000 0.504 259 T N -1.165 113.387 114.554 -0.004 0.000 3.134 259 T HA 0.373 4.723 4.350 -0.000 0.000 0.260 259 T C 1.225 175.944 174.700 0.031 0.000 1.027 259 T CA -0.050 62.064 62.100 0.023 0.000 0.913 259 T CB 0.009 68.914 68.868 0.062 0.000 1.046 259 T HN 0.201 nan 8.240 nan 0.000 0.553 260 L N 2.710 123.949 121.223 0.026 0.000 2.013 260 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 260 L C 2.141 179.023 176.870 0.020 0.000 1.073 260 L CA 2.099 56.958 54.840 0.032 0.000 0.753 260 L CB -1.100 40.972 42.059 0.021 0.000 0.890 260 L HN 0.383 nan 8.230 nan 0.000 0.432 261 N N -0.054 118.654 118.700 0.012 0.000 2.084 261 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 261 N C 1.880 177.396 175.510 0.009 0.000 1.030 261 N CA 2.274 55.329 53.050 0.009 0.000 0.849 261 N CB -0.425 38.069 38.487 0.013 0.000 1.012 261 N HN 0.649 nan 8.380 nan 0.000 0.423 262 I N -2.635 117.943 120.570 0.013 0.000 2.546 262 I HA -0.019 4.151 4.170 -0.000 0.000 0.255 262 I C 2.073 178.200 176.117 0.016 0.000 1.163 262 I CA 0.734 62.042 61.300 0.014 0.000 1.457 262 I CB -0.247 37.761 38.000 0.014 0.000 1.092 262 I HN 0.042 nan 8.210 nan 0.000 0.434 263 R N 0.407 120.919 120.500 0.020 0.000 2.062 263 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 263 R C 2.352 178.672 176.300 0.034 0.000 1.128 263 R CA 1.329 57.445 56.100 0.025 0.000 0.960 263 R CB -0.259 30.058 30.300 0.029 0.000 0.855 263 R HN 0.300 nan 8.270 nan 0.000 0.432 264 M N 1.068 120.679 119.600 0.018 0.000 2.117 264 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 264 M C 1.879 178.171 176.300 -0.013 0.000 1.065 264 M CA 1.708 56.993 55.300 -0.025 0.000 1.114 264 M CB -0.710 31.847 32.600 -0.073 0.000 1.361 264 M HN 0.053 nan 8.290 nan 0.000 0.408 265 K N 0.110 120.509 120.400 -0.001 0.000 2.002 265 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 265 K C 2.151 178.764 176.600 0.022 0.000 1.048 265 K CA 1.575 57.867 56.287 0.008 0.000 0.930 265 K CB -0.384 32.121 32.500 0.009 0.000 0.714 265 K HN 0.295 nan 8.250 nan 0.000 0.438 266 A N 1.760 124.592 122.820 0.022 0.000 1.902 266 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 266 A C 1.932 179.536 177.584 0.033 0.000 1.181 266 A CA 1.660 53.712 52.037 0.025 0.000 0.623 266 A CB -0.429 18.582 19.000 0.019 0.000 0.818 266 A HN 0.330 nan 8.150 nan 0.000 0.443 267 E N -0.306 119.920 120.200 0.043 0.000 2.106 267 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 267 E C 2.288 178.929 176.600 0.069 0.000 0.984 267 E CA 1.143 57.582 56.400 0.064 0.000 0.806 267 E CB -0.120 29.648 29.700 0.114 0.000 0.750 267 E HN 0.562 nan 8.360 nan 0.000 0.458 268 S N 0.978 116.718 115.700 0.066 0.000 2.368 268 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 268 S C 1.808 176.478 174.600 0.116 0.000 1.030 268 S CA 1.160 59.428 58.200 0.113 0.000 0.999 268 S CB -0.162 63.086 63.200 0.080 0.000 0.844 268 S HN 0.267 nan 8.310 nan 0.000 0.459 269 E N 1.258 121.504 120.200 0.076 0.000 2.077 269 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 269 E C 1.912 178.533 176.600 0.035 0.000 0.989 269 E CA 0.973 57.411 56.400 0.063 0.000 0.800 269 E CB -0.147 29.581 29.700 0.046 0.000 0.746 269 E HN 0.305 nan 8.360 nan 0.000 0.452 270 N N 0.654 119.369 118.700 0.025 0.000 2.120 270 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 270 N C 1.688 177.179 175.510 -0.032 0.000 1.024 270 N CA 1.343 54.397 53.050 0.006 0.000 0.852 270 N CB -0.394 38.102 38.487 0.015 0.000 1.003 270 N HN 0.150 nan 8.380 nan 0.000 0.424 271 A N 0.769 123.563 122.820 -0.044 0.000 1.902 271 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 271 A C 2.257 179.578 177.584 -0.439 0.000 1.181 271 A CA 1.589 53.517 52.037 -0.182 0.000 0.623 271 A CB -0.523 18.425 19.000 -0.087 0.000 0.818 271 A HN 0.228 nan 8.150 nan 0.000 0.443 272 M N 0.179 119.622 119.600 -0.263 0.000 2.108 272 M HA -0.148 4.331 4.480 -0.000 0.000 0.261 272 M C 1.776 177.994 176.300 -0.136 0.000 1.066 272 M CA 1.986 57.148 55.300 -0.229 0.000 1.107 272 M CB -0.488 32.156 32.600 0.074 0.000 1.356 272 M HN 0.385 nan 8.290 nan 0.000 0.406 273 K N -1.196 119.167 120.400 -0.062 0.000 2.057 273 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 273 K C 1.816 178.406 176.600 -0.016 0.000 1.050 273 K CA 1.564 57.843 56.287 -0.013 0.000 0.935 273 K CB -0.418 32.082 32.500 0.000 0.000 0.715 273 K HN 0.241 nan 8.250 nan 0.000 0.439 274 V N 1.297 121.171 119.914 -0.066 0.000 2.427 274 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 274 V C 2.301 178.318 176.094 -0.128 0.000 1.051 274 V CA 1.972 64.237 62.300 -0.057 0.000 1.048 274 V CB -0.593 31.208 31.823 -0.037 0.000 0.666 274 V HN 0.353 nan 8.190 nan 0.000 0.456 275 A N -0.468 122.208 122.820 -0.240 0.000 1.898 275 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 275 A C 2.207 179.858 177.584 0.112 0.000 1.181 275 A CA 1.479 53.392 52.037 -0.206 0.000 0.620 275 A CB -0.412 18.202 19.000 -0.643 0.000 0.819 275 A HN 0.485 nan 8.150 nan 0.000 0.442 276 E N -1.073 119.213 120.200 0.142 0.000 2.085 276 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 276 E C 1.786 178.408 176.600 0.037 0.000 0.994 276 E CA 1.561 58.045 56.400 0.140 0.000 0.801 276 E CB -0.504 29.264 29.700 0.113 0.000 0.743 276 E HN 0.821 nan 8.360 nan 0.000 0.453 277 Y N 1.276 121.539 120.300 -0.062 0.000 2.200 277 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 277 Y C 2.201 178.029 175.900 -0.119 0.000 1.137 277 Y CA 1.269 59.324 58.100 -0.075 0.000 1.163 277 Y CB -0.302 38.116 38.460 -0.069 0.000 0.988 277 Y HN -0.071 nan 8.280 nan 0.000 0.518 278 L N 0.493 121.541 121.223 -0.292 0.000 2.093 278 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 278 L C 2.595 179.271 176.870 -0.324 0.000 1.085 278 L CA 1.830 56.387 54.840 -0.472 0.000 0.755 278 L CB -0.623 41.034 42.059 -0.671 0.000 0.904 278 L HN 0.154 nan 8.230 nan 0.000 0.435 279 K N 0.438 120.717 120.400 -0.202 0.000 2.147 279 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 279 K C 1.936 178.410 176.600 -0.211 0.000 1.049 279 K CA 1.667 57.844 56.287 -0.184 0.000 0.936 279 K CB 0.025 32.378 32.500 -0.244 0.000 0.722 279 K HN 0.344 nan 8.250 nan 0.000 0.446 280 S N -0.351 115.201 115.700 -0.246 0.000 2.597 280 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 280 S C 0.200 174.643 174.600 -0.262 0.000 0.955 280 S CA -0.733 57.330 58.200 -0.228 0.000 0.933 280 S CB -0.196 62.886 63.200 -0.197 0.000 0.788 280 S HN 0.275 nan 8.310 nan 0.000 0.488 281 H N 2.743 121.588 119.070 -0.375 0.000 2.646 281 H HA 0.282 4.838 4.556 -0.000 0.000 0.325 281 H C -2.022 173.195 175.328 -0.185 0.000 1.075 281 H CA -1.423 54.424 56.048 -0.335 0.000 1.421 281 H CB 1.780 31.293 29.762 -0.416 0.000 1.461 281 H HN 0.099 nan 8.280 nan 0.000 0.525 282 P HA -0.067 nan 4.420 nan 0.000 0.222 282 P C 0.872 178.206 177.300 0.056 0.000 1.147 282 P CA 1.115 64.135 63.100 -0.134 0.000 0.790 282 P CB 0.153 31.734 31.700 -0.199 0.000 0.780 283 A N -0.954 122.057 122.820 0.320 0.000 2.206 283 A HA 0.098 4.417 4.320 -0.000 0.000 0.211 283 A C 0.892 178.553 177.584 0.128 0.000 1.158 283 A CA 0.440 52.600 52.037 0.206 0.000 0.761 283 A CB -0.527 18.595 19.000 0.202 0.000 0.801 283 A HN 0.060 nan 8.150 nan 0.000 0.473 284 V N 0.448 120.427 119.914 0.108 0.000 2.394 284 V HA 0.138 4.258 4.120 -0.000 0.000 0.282 284 V C 1.173 177.282 176.094 0.025 0.000 1.031 284 V CA -0.201 62.139 62.300 0.067 0.000 0.881 284 V CB 1.436 33.260 31.823 0.001 0.000 0.982 284 V HN 0.694 nan 8.190 nan 0.000 0.451 285 E N 3.851 124.070 120.200 0.031 0.000 2.051 285 E HA -0.028 4.322 4.350 -0.000 0.000 0.189 285 E C 0.664 177.237 176.600 -0.045 0.000 0.979 285 E CA 0.794 57.191 56.400 -0.006 0.000 0.803 285 E CB 0.405 30.107 29.700 0.003 0.000 0.761 285 E HN 0.551 nan 8.360 nan 0.000 0.451 286 K N -0.318 120.049 120.400 -0.056 0.000 2.542 286 K HA 0.354 4.674 4.320 -0.000 0.000 0.259 286 K C -2.017 174.505 176.600 -0.131 0.000 0.932 286 K CA -0.636 55.562 56.287 -0.148 0.000 0.820 286 K CB 2.429 34.766 32.500 -0.271 0.000 1.345 286 K HN -0.067 nan 8.250 nan 0.000 0.432 287 V N 4.541 124.394 119.914 -0.101 0.000 2.483 287 V HA 0.423 4.543 4.120 -0.000 0.000 0.297 287 V C -1.242 174.940 176.094 0.146 0.000 1.027 287 V CA -0.679 61.668 62.300 0.079 0.000 0.855 287 V CB 1.360 33.330 31.823 0.244 0.000 0.995 287 V HN 0.692 nan 8.190 nan 0.000 0.424 288 Y N 4.788 125.245 120.300 0.260 0.000 2.367 288 Y HA 0.599 5.149 4.550 -0.000 0.000 0.342 288 Y C -0.574 175.420 175.900 0.156 0.000 0.979 288 Y CA -0.506 57.715 58.100 0.201 0.000 1.161 288 Y CB 1.328 39.875 38.460 0.145 0.000 1.155 288 Y HN 0.656 nan 8.280 nan 0.000 0.503 289 Y N 6.159 126.459 120.300 -0.001 0.000 2.441 289 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 289 Y C -2.485 173.265 175.900 -0.251 0.000 1.061 289 Y CA -3.184 54.726 58.100 -0.317 0.000 1.032 289 Y CB 2.299 40.183 38.460 -0.960 0.000 1.266 289 Y HN 0.291 nan 8.280 nan 0.000 0.441 290 P HA 0.009 nan 4.420 nan 0.000 0.221 290 P C 1.310 178.209 177.300 -0.669 0.000 1.150 290 P CA 1.916 64.753 63.100 -0.438 0.000 0.800 290 P CB 0.333 31.891 31.700 -0.236 0.000 0.787 291 G N -1.388 106.664 108.800 -1.247 0.000 2.534 291 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 291 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 291 G C 0.228 174.851 174.900 -0.462 0.000 1.128 291 G CA -0.112 44.245 45.100 -1.239 0.000 0.784 291 G HN 0.100 nan 8.290 nan 0.000 0.542 292 F N 1.304 121.110 119.950 -0.240 0.000 2.578 292 F HA 0.390 4.917 4.527 -0.000 0.000 0.381 292 F C 1.719 177.183 175.800 -0.561 0.000 1.069 292 F CA -0.686 57.173 58.000 -0.236 0.000 1.231 292 F CB 0.169 39.132 39.000 -0.062 0.000 1.086 292 F HN 0.301 nan 8.300 nan 0.000 0.564 293 E N 2.939 122.919 120.200 -0.367 0.000 2.110 293 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 293 E C 1.600 178.046 176.600 -0.257 0.000 0.988 293 E CA 1.648 57.730 56.400 -0.529 0.000 0.804 293 E CB -0.823 28.732 29.700 -0.241 0.000 0.745 293 E HN 0.734 nan 8.360 nan 0.000 0.458 294 D N -0.278 120.044 120.400 -0.130 0.000 2.077 294 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 294 D C 1.245 177.554 176.300 0.015 0.000 0.986 294 D CA 1.165 55.133 54.000 -0.054 0.000 0.829 294 D CB -1.640 39.120 40.800 -0.067 0.000 0.983 294 D HN 0.737 nan 8.370 nan 0.000 0.453 295 H N 0.939 120.053 119.070 0.073 0.000 3.174 295 H HA 0.062 4.618 4.556 -0.000 0.000 0.323 295 H C 0.262 175.662 175.328 0.119 0.000 1.022 295 H CA 0.901 57.032 56.048 0.139 0.000 1.322 295 H CB -0.619 nan 29.762 nan 0.000 1.229 295 H HN 0.371 nan 8.280 nan 0.000 0.597 296 E N 1.567 121.830 120.200 0.105 0.000 2.344 296 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 296 E C 1.381 178.013 176.600 0.053 0.000 1.021 296 E CA 1.065 57.506 56.400 0.069 0.000 0.887 296 E CB -0.042 29.686 29.700 0.047 0.000 0.997 296 E HN 1.530 nan 8.360 nan 0.000 0.429 297 G N 3.740 112.564 108.800 0.041 0.000 2.141 297 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.242 297 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.242 297 G C 0.765 175.675 174.900 0.016 0.000 0.982 297 G CA 0.631 45.733 45.100 0.004 0.000 0.662 297 G HN 0.790 nan 8.290 nan 0.000 0.527 298 H N 0.725 119.790 119.070 -0.008 0.000 2.321 298 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 298 H C 2.196 177.544 175.328 0.033 0.000 1.087 298 H CA 2.267 58.311 56.048 -0.006 0.000 1.319 298 H CB 0.123 29.878 29.762 -0.013 0.000 1.379 298 H HN 0.371 nan 8.280 nan 0.000 0.501 299 D N 0.140 120.487 120.400 -0.088 0.000 2.144 299 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 299 D C 2.182 178.421 176.300 -0.102 0.000 0.978 299 D CA 0.794 54.738 54.000 -0.093 0.000 0.833 299 D CB 0.040 40.846 40.800 0.009 0.000 0.961 299 D HN 0.391 nan 8.370 nan 0.000 0.470 300 I N 1.300 121.817 120.570 -0.089 0.000 2.252 300 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 300 I C 2.504 178.538 176.117 -0.138 0.000 1.102 300 I CA 0.533 61.767 61.300 -0.109 0.000 1.385 300 I CB -1.297 36.634 38.000 -0.115 0.000 1.064 300 I HN -0.129 nan 8.210 nan 0.000 0.414 301 A N 0.749 123.495 122.820 -0.123 0.000 1.898 301 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 301 A C 2.458 180.005 177.584 -0.061 0.000 1.181 301 A CA 1.805 53.795 52.037 -0.078 0.000 0.620 301 A CB -0.544 18.449 19.000 -0.011 0.000 0.819 301 A HN 0.385 nan 8.150 nan 0.000 0.442 302 K N 0.038 120.369 120.400 -0.114 0.000 2.057 302 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 302 K C 2.313 178.865 176.600 -0.081 0.000 1.049 302 K CA 1.844 58.073 56.287 -0.097 0.000 0.931 302 K CB -0.131 32.276 32.500 -0.155 0.000 0.714 302 K HN 0.335 nan 8.250 nan 0.000 0.440 303 K N 0.575 120.939 120.400 -0.060 0.000 2.148 303 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 303 K C 1.764 178.394 176.600 0.050 0.000 1.050 303 K CA 1.666 57.960 56.287 0.012 0.000 0.942 303 K CB -0.205 32.315 32.500 0.033 0.000 0.724 303 K HN 0.513 nan 8.250 nan 0.000 0.446 304 Q N -0.761 118.980 119.800 -0.098 0.000 2.376 304 Q HA 0.316 4.656 4.340 -0.000 0.000 0.206 304 Q C 0.231 176.201 176.000 -0.051 0.000 0.921 304 Q CA 0.394 56.095 55.803 -0.170 0.000 0.911 304 Q CB 0.386 28.867 28.738 -0.428 0.000 1.032 304 Q HN 0.440 nan 8.270 nan 0.000 0.510 305 M N 0.224 119.767 119.600 -0.095 0.000 2.181 305 M HA 0.339 4.818 4.480 -0.000 0.000 0.323 305 M C 0.392 176.566 176.300 -0.211 0.000 1.004 305 M CA -0.297 54.921 55.300 -0.136 0.000 0.941 305 M CB 1.788 34.289 32.600 -0.164 0.000 1.579 305 M HN -0.068 nan 8.290 nan 0.000 0.427 306 R N 1.893 122.302 120.500 -0.152 0.000 2.148 306 R HA 0.126 4.466 4.340 -0.000 0.000 0.223 306 R C 0.139 176.285 176.300 -0.255 0.000 1.088 306 R CA 1.009 57.013 56.100 -0.161 0.000 0.985 306 R CB -0.019 30.231 30.300 -0.084 0.000 0.880 306 R HN 0.631 nan 8.270 nan 0.000 0.451 307 M N -1.893 117.538 119.600 -0.281 0.000 2.658 307 M HA 0.257 4.737 4.480 -0.000 0.000 0.295 307 M C -0.433 175.650 176.300 -0.360 0.000 1.248 307 M CA -0.772 54.352 55.300 -0.294 0.000 0.843 307 M CB 1.476 34.004 32.600 -0.120 0.000 1.749 307 M HN -0.184 nan 8.290 nan 0.000 0.464 308 Y N 0.552 120.822 120.300 -0.050 0.000 2.461 308 Y HA 0.403 4.953 4.550 -0.000 0.000 0.277 308 Y C 1.358 177.155 175.900 -0.172 0.000 1.182 308 Y CA 0.519 58.509 58.100 -0.183 0.000 1.276 308 Y CB 0.097 38.358 38.460 -0.330 0.000 1.087 308 Y HN 1.014 nan 8.280 nan 0.000 0.519 309 G N 0.522 109.350 108.800 0.046 0.000 2.757 309 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.638 309 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.638 309 G C 0.389 175.387 174.900 0.165 0.000 1.344 309 G CA -0.115 44.989 45.100 0.006 0.000 0.855 309 G HN 0.470 nan 8.290 nan 0.000 0.537 310 S N -0.970 114.794 115.700 0.107 0.000 2.730 310 S HA 0.462 4.932 4.470 -0.000 0.000 0.244 310 S C 0.812 175.523 174.600 0.185 0.000 1.022 310 S CA 0.162 58.473 58.200 0.186 0.000 1.014 310 S CB 0.146 63.457 63.200 0.186 0.000 0.963 310 S HN 0.674 nan 8.310 nan 0.000 0.540 311 M N 2.239 121.934 119.600 0.159 0.000 2.216 311 M HA 0.529 5.009 4.480 -0.000 0.000 0.356 311 M C -0.544 175.892 176.300 0.228 0.000 1.205 311 M CA -0.592 54.759 55.300 0.085 0.000 1.122 311 M CB 0.528 33.060 32.600 -0.112 0.000 1.571 311 M HN 0.246 nan 8.290 nan 0.000 0.464 312 I N 1.626 122.316 120.570 0.200 0.000 2.534 312 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 312 I C -0.444 175.850 176.117 0.295 0.000 1.077 312 I CA -0.373 61.068 61.300 0.236 0.000 1.051 312 I CB 2.508 40.565 38.000 0.095 0.000 1.234 312 I HN 0.521 nan 8.210 nan 0.000 0.425 313 T N 6.257 121.015 114.554 0.340 0.000 2.829 313 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 313 T C -0.829 174.091 174.700 0.367 0.000 0.999 313 T CA -0.387 61.910 62.100 0.329 0.000 0.983 313 T CB 1.180 70.236 68.868 0.313 0.000 0.968 313 T HN 0.397 nan 8.240 nan 0.000 0.446 314 F N 0.877 120.871 119.950 0.074 0.000 2.626 314 F HA 0.852 5.379 4.527 -0.000 0.000 0.311 314 F C -1.733 174.069 175.800 0.003 0.000 1.088 314 F CA -1.774 56.217 58.000 -0.015 0.000 0.949 314 F CB 0.915 39.881 39.000 -0.057 0.000 1.322 314 F HN 0.353 nan 8.300 nan 0.000 0.461 315 I N 3.136 123.738 120.570 0.055 0.000 2.436 315 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 315 I C -0.843 175.323 176.117 0.082 0.000 1.010 315 I CA -0.750 60.548 61.300 -0.003 0.000 1.098 315 I CB 1.960 39.953 38.000 -0.011 0.000 1.266 315 I HN 0.521 nan 8.210 nan 0.000 0.434 316 L N 5.898 127.163 121.223 0.071 0.000 2.350 316 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 316 L C 1.268 178.178 176.870 0.067 0.000 1.099 316 L CA -0.532 54.369 54.840 0.101 0.000 0.808 316 L CB 0.943 43.063 42.059 0.101 0.000 1.149 316 L HN 0.604 nan 8.230 nan 0.000 0.442 317 K N 0.437 120.873 120.400 0.061 0.000 2.283 317 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 317 K C 1.484 178.111 176.600 0.045 0.000 1.048 317 K CA 1.273 57.587 56.287 0.044 0.000 0.948 317 K CB 0.016 32.537 32.500 0.035 0.000 0.742 317 K HN 0.705 nan 8.250 nan 0.000 0.458 318 S N -0.138 115.592 115.700 0.050 0.000 2.634 318 S HA 0.237 4.707 4.470 -0.000 0.000 0.221 318 S C 1.040 175.673 174.600 0.054 0.000 0.952 318 S CA -0.204 58.023 58.200 0.044 0.000 0.930 318 S CB -0.098 63.122 63.200 0.035 0.000 0.780 318 S HN 0.440 nan 8.310 nan 0.000 0.498 319 G N 2.085 110.927 108.800 0.070 0.000 2.564 319 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.273 319 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.273 319 G C 0.220 175.205 174.900 0.142 0.000 1.242 319 G CA 0.180 45.346 45.100 0.110 0.000 0.951 319 G HN 0.504 nan 8.290 nan 0.000 0.564 320 F N 1.798 121.762 119.950 0.024 0.000 2.095 320 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 320 F C 2.776 178.541 175.800 -0.058 0.000 1.104 320 F CA 2.815 60.812 58.000 -0.005 0.000 1.232 320 F CB -0.250 38.752 39.000 0.003 0.000 0.987 320 F HN 0.467 nan 8.300 nan 0.000 0.475 321 E N 0.178 120.270 120.200 -0.180 0.000 2.106 321 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 321 E C 2.538 179.020 176.600 -0.197 0.000 0.984 321 E CA 1.112 57.346 56.400 -0.277 0.000 0.806 321 E CB -1.111 28.529 29.700 -0.100 0.000 0.750 321 E HN 0.538 nan 8.360 nan 0.000 0.458 322 G N 1.351 110.099 108.800 -0.087 0.000 2.418 322 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 322 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 322 G C 1.768 176.632 174.900 -0.059 0.000 1.158 322 G CA 1.231 46.305 45.100 -0.043 0.000 0.771 322 G HN 0.378 nan 8.290 nan 0.000 0.545 323 A N 0.965 123.737 122.820 -0.080 0.000 1.883 323 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 323 A C 2.315 179.812 177.584 -0.145 0.000 1.186 323 A CA 1.994 53.989 52.037 -0.070 0.000 0.624 323 A CB -0.376 18.618 19.000 -0.011 0.000 0.822 323 A HN 0.369 nan 8.150 nan 0.000 0.444 324 K N -0.374 119.840 120.400 -0.310 0.000 2.057 324 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 324 K C 2.561 179.066 176.600 -0.158 0.000 1.049 324 K CA 1.839 57.950 56.287 -0.293 0.000 0.931 324 K CB -0.324 31.901 32.500 -0.458 0.000 0.714 324 K HN 0.491 nan 8.250 nan 0.000 0.440 325 K N 1.466 121.786 120.400 -0.133 0.000 2.057 325 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 325 K C 2.011 178.593 176.600 -0.030 0.000 1.049 325 K CA 1.614 57.859 56.287 -0.071 0.000 0.931 325 K CB -1.024 31.444 32.500 -0.052 0.000 0.714 325 K HN 0.138 nan 8.250 nan 0.000 0.440 326 L N -0.046 121.175 121.223 -0.003 0.000 2.017 326 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 L C 2.294 179.189 176.870 0.042 0.000 1.073 326 L CA 1.499 56.370 54.840 0.051 0.000 0.745 326 L CB -0.331 41.806 42.059 0.131 0.000 0.894 326 L HN 0.270 nan 8.230 nan 0.000 0.432 327 L N -0.234 121.005 121.223 0.026 0.000 2.141 327 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 327 L C 1.956 178.819 176.870 -0.011 0.000 1.094 327 L CA 1.409 56.261 54.840 0.020 0.000 0.763 327 L CB -1.160 40.913 42.059 0.023 0.000 0.908 327 L HN 0.309 nan 8.230 nan 0.000 0.437 328 D N -1.002 119.380 120.400 -0.030 0.000 2.347 328 D HA -0.054 4.586 4.640 -0.000 0.000 0.215 328 D C 1.307 177.590 176.300 -0.028 0.000 0.976 328 D CA 0.582 54.563 54.000 -0.033 0.000 0.884 328 D CB -0.046 40.727 40.800 -0.045 0.000 0.915 328 D HN 0.317 nan 8.370 nan 0.000 0.526 329 N N -0.017 118.668 118.700 -0.024 0.000 2.187 329 N HA 0.098 4.838 4.740 -0.000 0.000 0.212 329 N C 0.089 175.575 175.510 -0.040 0.000 1.152 329 N CA -0.079 52.956 53.050 -0.026 0.000 0.872 329 N CB 1.332 39.810 38.487 -0.015 0.000 1.025 329 N HN 0.181 nan 8.380 nan 0.000 0.514 330 L N 1.140 122.330 121.223 -0.055 0.000 2.410 330 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 330 L C 1.329 178.145 176.870 -0.091 0.000 1.152 330 L CA 0.251 55.028 54.840 -0.105 0.000 0.855 330 L CB 0.902 42.873 42.059 -0.147 0.000 1.129 330 L HN -0.135 nan 8.230 nan 0.000 0.463 331 K N 2.233 122.572 120.400 -0.102 0.000 2.370 331 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 331 K C 1.034 177.584 176.600 -0.083 0.000 1.070 331 K CA 0.113 56.354 56.287 -0.077 0.000 0.998 331 K CB 0.482 32.945 32.500 -0.061 0.000 0.911 331 K HN 0.418 nan 8.250 nan 0.000 0.533 332 L N 0.616 121.771 121.223 -0.114 0.000 2.445 332 L HA 0.350 4.690 4.340 -0.000 0.000 0.207 332 L C 0.181 176.987 176.870 -0.106 0.000 1.053 332 L CA 0.584 55.363 54.840 -0.101 0.000 0.841 332 L CB 0.410 42.404 42.059 -0.108 0.000 1.074 332 L HN -0.086 nan 8.230 nan 0.000 0.479 333 I N 1.080 121.555 120.570 -0.158 0.000 2.588 333 I HA 0.066 4.236 4.170 -0.000 0.000 0.283 333 I C 0.002 176.070 176.117 -0.082 0.000 1.119 333 I CA 0.284 61.502 61.300 -0.136 0.000 1.419 333 I CB 0.714 38.575 38.000 -0.233 0.000 1.394 333 I HN 0.090 nan 8.210 nan 0.000 0.562 334 T N 7.267 121.794 114.554 -0.045 0.000 2.799 334 T HA 0.322 4.671 4.350 -0.000 0.000 0.286 334 T C -0.307 174.390 174.700 -0.005 0.000 0.973 334 T CA -0.425 61.659 62.100 -0.025 0.000 1.035 334 T CB 1.052 69.908 68.868 -0.020 0.000 0.932 334 T HN 0.230 nan 8.240 nan 0.000 0.469 335 L N 4.465 125.689 121.223 0.000 0.000 2.295 335 L HA 0.676 5.016 4.340 -0.000 0.000 0.288 335 L C -0.148 176.737 176.870 0.025 0.000 1.079 335 L CA 0.267 55.118 54.840 0.019 0.000 0.830 335 L CB -1.108 40.959 42.059 0.013 0.000 1.200 335 L HN 0.853 nan 8.230 nan 0.000 0.438 336 A N 3.736 126.577 122.820 0.035 0.000 2.567 336 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 336 A C -0.750 176.863 177.584 0.049 0.000 1.048 336 A CA -0.206 51.853 52.037 0.037 0.000 0.661 336 A CB 0.487 19.500 19.000 0.022 0.000 1.288 336 A HN 0.998 nan 8.150 nan 0.000 0.424 337 V N -0.879 119.069 119.914 0.056 0.000 3.610 337 V HA 0.913 5.033 4.120 -0.000 0.000 0.285 337 V C 0.728 176.846 176.094 0.041 0.000 1.012 337 V CA 0.515 62.857 62.300 0.070 0.000 0.975 337 V CB 0.679 32.560 31.823 0.096 0.000 1.247 337 V HN 2.868 nan 8.190 nan 0.000 0.424 338 S N -0.792 114.929 115.700 0.036 0.000 3.986 338 S HA 0.024 4.494 4.470 -0.000 0.000 0.642 338 S C -0.951 173.619 174.600 -0.050 0.000 1.599 338 S CA 0.701 58.893 58.200 -0.012 0.000 1.760 338 S CB -1.173 62.014 63.200 -0.023 0.000 0.326 338 S HN 2.568 nan 8.310 nan 0.000 1.784 339 L N -2.439 118.708 121.223 -0.127 0.000 3.119 339 L HA 0.778 5.118 4.340 -0.000 0.000 0.283 339 L C 0.922 177.536 176.870 -0.427 0.000 1.028 339 L CA 0.017 54.719 54.840 -0.230 0.000 0.975 339 L CB 0.513 42.426 42.059 -0.243 0.000 1.543 339 L HN 2.269 nan 8.230 nan 0.000 0.390 340 G N -1.310 107.041 108.800 -0.748 0.000 2.162 340 G HA2 0.038 3.998 3.960 -0.000 0.000 0.260 340 G HA3 0.038 3.998 3.960 -0.000 0.000 0.260 340 G C 0.396 174.966 174.900 -0.550 0.000 0.976 340 G CA 0.453 44.754 45.100 -1.331 0.000 0.655 340 G HN 1.467 nan 8.290 nan 0.000 0.533 341 G N -1.845 106.769 108.800 -0.311 0.000 2.535 341 G HA2 0.426 4.386 3.960 -0.000 0.000 0.303 341 G HA3 0.426 4.386 3.960 -0.000 0.000 0.303 341 G C 1.273 176.071 174.900 -0.170 0.000 1.237 341 G CA 0.347 45.321 45.100 -0.210 0.000 0.986 341 G HN 0.590 nan 8.290 nan 0.000 0.494 342 C N -0.152 119.031 119.300 -0.195 0.000 2.435 342 C HA 0.052 4.512 4.460 -0.000 0.000 0.279 342 C C 1.350 176.291 174.990 -0.081 0.000 1.321 342 C CA 0.599 59.528 59.018 -0.148 0.000 1.752 342 C CB -0.958 26.670 27.740 -0.187 0.000 1.959 342 C HN 0.710 nan 8.230 nan 0.000 0.500 343 E N 1.310 121.465 120.200 -0.075 0.000 2.277 343 E HA 0.247 4.597 4.350 -0.000 0.000 0.274 343 E C -0.886 175.687 176.600 -0.045 0.000 1.022 343 E CA 0.077 56.448 56.400 -0.049 0.000 0.853 343 E CB 0.943 30.619 29.700 -0.040 0.000 1.086 343 E HN 0.161 nan 8.360 nan 0.000 0.397 344 S N 2.566 118.248 115.700 -0.029 0.000 2.528 344 S HA 0.309 4.778 4.470 -0.000 0.000 0.277 344 S C 0.131 174.725 174.600 -0.011 0.000 1.297 344 S CA -0.460 57.733 58.200 -0.011 0.000 1.052 344 S CB 0.186 63.388 63.200 0.003 0.000 0.917 344 S HN 0.369 nan 8.310 nan 0.000 0.492 345 L N 3.483 124.708 121.223 0.002 0.000 2.341 345 L HA 0.717 5.057 4.340 -0.000 0.000 0.267 345 L C -0.441 176.462 176.870 0.055 0.000 1.009 345 L CA -0.647 54.199 54.840 0.010 0.000 0.819 345 L CB 1.667 43.718 42.059 -0.014 0.000 1.323 345 L HN 0.558 nan 8.230 nan 0.000 0.425 346 I N 1.543 122.153 120.570 0.067 0.000 2.913 346 I HA 0.425 4.595 4.170 -0.000 0.000 0.302 346 I C -1.636 174.541 176.117 0.099 0.000 1.246 346 I CA -0.157 61.210 61.300 0.113 0.000 1.010 346 I CB 2.419 40.514 38.000 0.157 0.000 1.259 346 I HN 0.840 nan 8.210 nan 0.000 0.434 347 Q N 4.652 124.519 119.800 0.112 0.000 2.782 347 Q HA 0.402 4.742 4.340 -0.000 0.000 0.308 347 Q C -1.697 174.391 176.000 0.147 0.000 0.883 347 Q CA -0.818 55.061 55.803 0.125 0.000 0.755 347 Q CB 1.042 29.853 28.738 0.122 0.000 1.454 347 Q HN 0.595 nan 8.270 nan 0.000 0.452 348 H N 1.079 120.192 119.070 0.071 0.000 2.725 348 H HA 0.304 4.860 4.556 -0.000 0.000 0.283 348 H C -2.104 173.284 175.328 0.100 0.000 1.110 348 H CA -2.188 53.903 56.048 0.071 0.000 1.289 348 H CB 1.584 31.402 29.762 0.093 0.000 1.400 348 H HN 0.485 nan 8.280 nan 0.000 0.493 349 P HA -0.158 nan 4.420 nan 0.000 0.216 349 P C 1.373 178.616 177.300 -0.094 0.000 1.153 349 P CA 1.833 64.903 63.100 -0.049 0.000 0.858 349 P CB 0.115 31.774 31.700 -0.068 0.000 0.789 350 A N 0.179 122.799 122.820 -0.334 0.000 1.972 350 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 350 A C 2.237 179.831 177.584 0.017 0.000 1.169 350 A CA 2.343 54.288 52.037 -0.154 0.000 0.635 350 A CB -1.347 17.553 19.000 -0.167 0.000 0.810 350 A HN 0.397 nan 8.150 nan 0.000 0.446 351 S N -2.587 113.235 115.700 0.204 0.000 2.540 351 S HA 0.380 4.850 4.470 -0.000 0.000 0.218 351 S C 1.254 175.961 174.600 0.178 0.000 0.977 351 S CA 0.439 58.790 58.200 0.251 0.000 0.918 351 S CB -0.019 63.417 63.200 0.394 0.000 0.806 351 S HN 0.465 nan 8.310 nan 0.000 0.496 352 M N 1.189 120.882 119.600 0.155 0.000 3.189 352 M HA 0.163 4.643 4.480 -0.000 0.000 0.161 352 M C 2.309 178.658 176.300 0.082 0.000 1.808 352 M CA 0.957 56.330 55.300 0.122 0.000 1.610 352 M CB -0.558 32.132 32.600 0.149 0.000 0.903 352 M HN 0.283 nan 8.290 nan 0.000 0.577 353 T N -1.754 112.869 114.554 0.116 0.000 2.881 353 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 353 T C 0.954 175.542 174.700 -0.185 0.000 1.068 353 T CA 1.654 63.786 62.100 0.054 0.000 1.131 353 T CB -0.525 68.477 68.868 0.222 0.000 0.871 353 T HN 0.419 nan 8.240 nan 0.000 0.479 354 H N -0.283 118.754 119.070 -0.054 0.000 2.581 354 H HA 0.717 5.273 4.556 -0.000 0.000 0.275 354 H C 1.971 177.231 175.328 -0.114 0.000 1.126 354 H CA 0.016 55.993 56.048 -0.119 0.000 1.097 354 H CB 0.137 29.825 29.762 -0.123 0.000 1.626 354 H HN 0.439 nan 8.280 nan 0.000 0.565 355 A N 0.321 123.143 122.820 0.003 0.000 2.070 355 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 355 A C 2.206 179.765 177.584 -0.042 0.000 1.159 355 A CA 1.378 53.409 52.037 -0.010 0.000 0.656 355 A CB -0.595 18.412 19.000 0.011 0.000 0.800 355 A HN 0.358 nan 8.150 nan 0.000 0.453 356 V N -0.069 119.800 119.914 -0.075 0.000 2.970 356 V HA -0.019 4.101 4.120 -0.000 0.000 0.260 356 V C 0.713 176.766 176.094 -0.068 0.000 1.100 356 V CA 0.937 63.192 62.300 -0.075 0.000 1.122 356 V CB -0.187 31.574 31.823 -0.103 0.000 0.721 356 V HN 0.239 nan 8.190 nan 0.000 0.483 357 V N 2.625 122.474 119.914 -0.107 0.000 2.461 357 V HA 0.301 4.421 4.120 -0.000 0.000 0.275 357 V C -2.082 173.945 176.094 -0.112 0.000 1.047 357 V CA -1.764 60.442 62.300 -0.157 0.000 0.955 357 V CB 0.741 32.381 31.823 -0.304 0.000 0.988 357 V HN 0.356 nan 8.190 nan 0.000 0.471 358 P HA -0.029 nan 4.420 nan 0.000 0.263 358 P C 0.845 178.095 177.300 -0.082 0.000 1.175 358 P CA 0.186 63.256 63.100 -0.050 0.000 0.761 358 P CB 0.541 32.234 31.700 -0.011 0.000 0.794 359 K N 3.416 123.777 120.400 -0.066 0.000 2.059 359 K HA -0.312 4.008 4.320 -0.000 0.000 0.212 359 K C 2.154 178.711 176.600 -0.070 0.000 1.050 359 K CA 2.403 58.648 56.287 -0.071 0.000 0.927 359 K CB -0.369 32.096 32.500 -0.060 0.000 0.714 359 K HN 0.520 nan 8.250 nan 0.000 0.447 360 E N 1.112 121.280 120.200 -0.054 0.000 2.153 360 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 360 E C 1.684 178.247 176.600 -0.061 0.000 0.988 360 E CA 1.716 58.089 56.400 -0.044 0.000 0.811 360 E CB -0.543 29.144 29.700 -0.022 0.000 0.746 360 E HN 0.669 nan 8.360 nan 0.000 0.466 361 E N -0.381 119.764 120.200 -0.092 0.000 2.107 361 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 361 E C 2.499 178.991 176.600 -0.180 0.000 0.982 361 E CA 0.657 56.971 56.400 -0.144 0.000 0.809 361 E CB -0.069 29.496 29.700 -0.225 0.000 0.756 361 E HN 0.411 nan 8.360 nan 0.000 0.459 362 R N 1.071 121.468 120.500 -0.172 0.000 2.073 362 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 362 R C 2.193 178.420 176.300 -0.122 0.000 1.134 362 R CA 1.337 57.339 56.100 -0.164 0.000 0.952 362 R CB -0.277 29.940 30.300 -0.138 0.000 0.850 362 R HN 0.242 nan 8.270 nan 0.000 0.433 363 E N 0.642 120.789 120.200 -0.089 0.000 2.110 363 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 363 E C 2.031 178.602 176.600 -0.047 0.000 0.988 363 E CA 1.063 57.427 56.400 -0.059 0.000 0.804 363 E CB -0.105 29.568 29.700 -0.044 0.000 0.745 363 E HN 0.355 nan 8.360 nan 0.000 0.458 364 A N 1.182 123.973 122.820 -0.048 0.000 2.019 364 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 364 A C 2.202 179.765 177.584 -0.035 0.000 1.164 364 A CA 1.521 53.539 52.037 -0.031 0.000 0.644 364 A CB -0.297 18.690 19.000 -0.021 0.000 0.805 364 A HN 0.261 nan 8.150 nan 0.000 0.449 365 A N -2.000 120.783 122.820 -0.063 0.000 2.307 365 A HA 0.444 4.764 4.320 -0.000 0.000 0.218 365 A C 1.649 179.188 177.584 -0.076 0.000 1.228 365 A CA 1.046 53.042 52.037 -0.067 0.000 0.857 365 A CB -0.814 18.130 19.000 -0.093 0.000 0.897 365 A HN 1.828 nan 8.150 nan 0.000 0.495 366 G N -0.634 108.131 108.800 -0.059 0.000 2.157 366 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 366 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 366 G C 0.086 174.959 174.900 -0.044 0.000 0.979 366 G CA 0.193 45.272 45.100 -0.035 0.000 0.650 366 G HN 0.479 nan 8.290 nan 0.000 0.529 367 I N 2.912 123.424 120.570 -0.096 0.000 2.329 367 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 367 I C 1.395 177.458 176.117 -0.090 0.000 1.109 367 I CA 0.400 61.622 61.300 -0.130 0.000 1.297 367 I CB 0.586 38.445 38.000 -0.235 0.000 1.433 367 I HN 0.325 nan 8.210 nan 0.000 0.509 368 T N 0.597 115.121 114.554 -0.051 0.000 2.849 368 T HA 0.195 4.545 4.350 -0.000 0.000 0.276 368 T C 0.779 175.457 174.700 -0.036 0.000 0.971 368 T CA -0.659 61.424 62.100 -0.027 0.000 0.949 368 T CB 1.382 70.258 68.868 0.014 0.000 1.093 368 T HN 0.618 nan 8.240 nan 0.000 0.545 369 D N -1.440 118.969 120.400 0.015 0.000 2.339 369 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 369 D C 1.586 178.072 176.300 0.310 0.000 1.050 369 D CA 0.085 54.153 54.000 0.112 0.000 0.856 369 D CB -0.569 40.233 40.800 0.002 0.000 0.922 369 D HN 0.715 nan 8.370 nan 0.000 0.518 370 G N 0.052 108.951 108.800 0.166 0.000 3.088 370 G HA2 0.123 4.083 3.960 -0.000 0.000 0.217 370 G HA3 0.123 4.083 3.960 -0.000 0.000 0.217 370 G C 0.441 175.382 174.900 0.070 0.000 1.159 370 G CA -0.484 44.711 45.100 0.158 0.000 0.760 370 G HN 0.267 nan 8.290 nan 0.000 0.550 371 M N 1.448 121.058 119.600 0.016 0.000 2.200 371 M HA 0.521 5.001 4.480 -0.000 0.000 0.355 371 M C -1.046 175.170 176.300 -0.139 0.000 1.283 371 M CA 0.041 55.294 55.300 -0.078 0.000 1.124 371 M CB 0.730 33.290 32.600 -0.067 0.000 1.625 371 M HN -0.125 nan 8.290 nan 0.000 0.463 372 I N 4.727 125.117 120.570 -0.301 0.000 2.474 372 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 372 I C -0.388 175.588 176.117 -0.235 0.000 1.005 372 I CA -0.731 60.359 61.300 -0.350 0.000 1.113 372 I CB 1.946 39.460 38.000 -0.811 0.000 1.289 372 I HN 0.670 nan 8.210 nan 0.000 0.436 373 R N 5.662 126.142 120.500 -0.034 0.000 2.514 373 R HA 0.707 5.047 4.340 -0.000 0.000 0.301 373 R C -1.827 174.560 176.300 0.145 0.000 0.962 373 R CA -0.722 55.428 56.100 0.084 0.000 0.882 373 R CB 1.742 32.113 30.300 0.118 0.000 1.143 373 R HN 0.529 nan 8.270 nan 0.000 0.452 374 L N 2.108 123.451 121.223 0.200 0.000 2.381 374 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 374 L C -1.319 175.627 176.870 0.128 0.000 0.997 374 L CA -0.032 54.944 54.840 0.226 0.000 0.818 374 L CB 2.354 44.636 42.059 0.372 0.000 1.310 374 L HN 0.556 nan 8.230 nan 0.000 0.416 375 S N 3.547 119.295 115.700 0.081 0.000 2.640 375 S HA 0.671 5.141 4.470 -0.000 0.000 0.320 375 S C -0.947 173.684 174.600 0.052 0.000 1.097 375 S CA -0.511 57.704 58.200 0.025 0.000 1.092 375 S CB 0.743 63.892 63.200 -0.084 0.000 0.988 375 S HN 0.484 nan 8.310 nan 0.000 0.470 376 V N 5.024 124.990 119.914 0.086 0.000 2.546 376 V HA 0.605 4.725 4.120 -0.000 0.000 0.284 376 V C 1.309 177.440 176.094 0.062 0.000 1.050 376 V CA 0.119 62.465 62.300 0.077 0.000 0.981 376 V CB 1.267 33.133 31.823 0.072 0.000 0.990 376 V HN 0.926 nan 8.190 nan 0.000 0.474 377 G N 3.162 111.980 108.800 0.030 0.000 2.782 377 G HA2 0.506 4.466 3.960 -0.000 0.000 0.201 377 G HA3 0.506 4.466 3.960 -0.000 0.000 0.201 377 G C 0.394 175.302 174.900 0.012 0.000 1.374 377 G CA -0.381 44.725 45.100 0.010 0.000 1.039 377 G HN 0.861 nan 8.290 nan 0.000 0.576 378 I N -1.484 119.083 120.570 -0.006 0.000 3.889 378 I HA 0.414 4.584 4.170 -0.000 0.000 0.332 378 I C -0.248 175.865 176.117 -0.007 0.000 1.493 378 I CA -0.345 60.954 61.300 -0.002 0.000 1.158 378 I CB -0.028 37.968 38.000 -0.007 0.000 1.117 378 I HN 0.096 nan 8.210 nan 0.000 0.411 379 E N 1.903 122.097 120.200 -0.010 0.000 2.416 379 E HA 0.025 4.375 4.350 -0.000 0.000 0.254 379 E C -0.344 176.250 176.600 -0.011 0.000 1.241 379 E CA -0.116 56.275 56.400 -0.014 0.000 0.969 379 E CB 0.391 30.077 29.700 -0.022 0.000 0.999 379 E HN 0.323 nan 8.360 nan 0.000 0.481 380 D N -0.446 119.944 120.400 -0.015 0.000 2.417 380 D HA 0.103 4.743 4.640 -0.000 0.000 0.250 380 D C 0.541 176.830 176.300 -0.019 0.000 1.166 380 D CA 0.394 54.385 54.000 -0.015 0.000 0.881 380 D CB 0.886 41.675 40.800 -0.018 0.000 1.164 380 D HN 0.443 nan 8.370 nan 0.000 0.467 381 A N 4.093 126.904 122.820 -0.014 0.000 1.908 381 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 381 A C 1.809 179.371 177.584 -0.036 0.000 1.181 381 A CA 1.559 53.586 52.037 -0.016 0.000 0.627 381 A CB -0.383 18.611 19.000 -0.010 0.000 0.818 381 A HN 0.735 nan 8.150 nan 0.000 0.445 382 D N -0.382 119.993 120.400 -0.041 0.000 2.117 382 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 382 D C 1.911 178.168 176.300 -0.071 0.000 0.987 382 D CA 1.454 55.417 54.000 -0.062 0.000 0.829 382 D CB -0.398 40.374 40.800 -0.046 0.000 0.961 382 D HN 0.659 nan 8.370 nan 0.000 0.460 383 E N 0.239 120.406 120.200 -0.054 0.000 2.110 383 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 383 E C 2.367 178.923 176.600 -0.073 0.000 0.988 383 E CA 0.398 56.762 56.400 -0.060 0.000 0.804 383 E CB -0.035 29.636 29.700 -0.048 0.000 0.745 383 E HN 0.246 nan 8.360 nan 0.000 0.458 384 L N 0.517 121.706 121.223 -0.057 0.000 2.017 384 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 384 L C 2.452 179.309 176.870 -0.022 0.000 1.073 384 L CA 1.079 55.891 54.840 -0.047 0.000 0.745 384 L CB -0.369 41.699 42.059 0.015 0.000 0.894 384 L HN 0.169 nan 8.230 nan 0.000 0.432 385 I N -0.147 120.386 120.570 -0.063 0.000 2.226 385 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 385 I C 2.755 178.715 176.117 -0.262 0.000 1.100 385 I CA 1.155 62.320 61.300 -0.226 0.000 1.374 385 I CB -0.415 37.331 38.000 -0.424 0.000 1.057 385 I HN 0.209 nan 8.210 nan 0.000 0.413 386 A N 0.064 122.778 122.820 -0.177 0.000 1.972 386 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 386 A C 1.978 179.512 177.584 -0.084 0.000 1.169 386 A CA 2.183 54.147 52.037 -0.121 0.000 0.635 386 A CB -0.570 18.379 19.000 -0.085 0.000 0.810 386 A HN 0.423 nan 8.150 nan 0.000 0.446 387 D N -1.267 119.064 120.400 -0.114 0.000 2.117 387 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 387 D C 1.494 177.706 176.300 -0.146 0.000 0.982 387 D CA 1.046 54.950 54.000 -0.160 0.000 0.828 387 D CB -0.253 40.393 40.800 -0.257 0.000 0.967 387 D HN 0.371 nan 8.370 nan 0.000 0.464 388 F N 1.010 120.926 119.950 -0.057 0.000 2.186 388 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 388 F C 2.381 178.195 175.800 0.022 0.000 1.090 388 F CA 0.963 58.956 58.000 -0.012 0.000 1.307 388 F CB -0.414 38.596 39.000 0.017 0.000 1.019 388 F HN -0.073 nan 8.300 nan 0.000 0.489 389 K N 0.714 121.233 120.400 0.198 0.000 2.009 389 K HA -0.303 4.017 4.320 -0.000 0.000 0.210 389 K C 2.126 178.810 176.600 0.140 0.000 1.049 389 K CA 2.116 58.534 56.287 0.219 0.000 0.929 389 K CB -0.201 32.373 32.500 0.123 0.000 0.714 389 K HN 0.350 nan 8.250 nan 0.000 0.440 390 Q N -0.267 119.574 119.800 0.068 0.000 2.079 390 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 390 Q C 2.075 178.104 176.000 0.048 0.000 0.974 390 Q CA 1.834 57.665 55.803 0.047 0.000 0.840 390 Q CB -1.101 27.644 28.738 0.011 0.000 0.898 390 Q HN 0.342 nan 8.270 nan 0.000 0.430 391 G N 1.383 110.207 108.800 0.040 0.000 2.433 391 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 391 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 391 G C 1.456 176.390 174.900 0.057 0.000 1.186 391 G CA 1.062 46.187 45.100 0.041 0.000 0.779 391 G HN 0.302 nan 8.290 nan 0.000 0.543 392 L N 0.302 121.554 121.223 0.049 0.000 2.027 392 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 392 L C 2.622 179.538 176.870 0.076 0.000 1.074 392 L CA 1.182 55.993 54.840 -0.049 0.000 0.745 392 L CB -0.434 41.323 42.059 -0.503 0.000 0.898 392 L HN 0.090 nan 8.230 nan 0.000 0.433 393 D N 0.319 120.812 120.400 0.155 0.000 2.104 393 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 393 D C 2.225 178.586 176.300 0.101 0.000 0.994 393 D CA 1.584 55.688 54.000 0.173 0.000 0.830 393 D CB -0.144 40.746 40.800 0.150 0.000 0.959 393 D HN 0.316 nan 8.370 nan 0.000 0.452 394 A N 0.421 123.283 122.820 0.070 0.000 1.908 394 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 394 A C 2.145 179.754 177.584 0.042 0.000 1.181 394 A CA 1.009 53.073 52.037 0.046 0.000 0.627 394 A CB -0.787 18.231 19.000 0.031 0.000 0.818 394 A HN 0.208 nan 8.150 nan 0.000 0.445 395 L N -0.309 120.942 121.223 0.048 0.000 1.990 395 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 395 L C 2.444 179.344 176.870 0.051 0.000 1.072 395 L CA 1.872 56.738 54.840 0.044 0.000 0.755 395 L CB -0.447 41.644 42.059 0.053 0.000 0.889 395 L HN 0.440 nan 8.230 nan 0.000 0.432 396 L N -1.695 119.573 121.223 0.076 0.000 2.179 396 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 396 L C 1.278 178.176 176.870 0.047 0.000 1.096 396 L CA 0.545 55.427 54.840 0.070 0.000 0.779 396 L CB -0.241 41.879 42.059 0.101 0.000 0.922 396 L HN 0.213 nan 8.230 nan 0.000 0.443 397 R N 0.000 120.528 120.500 0.047 0.000 2.786 397 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 397 R CA 0.000 56.120 56.100 0.033 0.000 0.921 397 R CB 0.000 30.321 30.300 0.035 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535