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 2g37_1_B DATA FIRST_RESID -5 DATA SEQUENCE LYFQGHMNLD LAYRSFVLGV AGHPQVERLI KHRAKGLVRR YVAGETLEEA DATA SEQUENCE LKAAEALERE GVHAILDLLG EMVRTEEEAR AFQRGLLELV WALAGKPWPK DATA SEQUENCE YISLKLTQLG LDLSEDLALA LLREVLREAE PRGVFVRLDM EDSPRVEATL DATA SEQUENCE RLYRALREEG FSQVGIVLQS YLYRTEKDLL DLLPYRPNLR LVKGAYREPK DATA SEQUENCE EVAFPDKRLI DAEYLHLGKL ALKEGLYVAF ATHDPRIIAE LKRYTEAMGI DATA SEQUENCE PRSRFEFQFL YGVRPEEQRR LAREGYTVRA YVPYGRDWYP YLTRRIAERP 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.943 176.870 0.122 0.000 1.165 -5 L CA 0.000 54.927 54.840 0.145 0.000 0.813 -5 L CB 0.000 42.115 42.059 0.094 0.000 0.961 -4 Y N 2.461 122.814 120.300 0.089 0.000 2.487 -4 Y HA 0.593 5.143 4.550 -0.001 0.000 0.337 -4 Y C -0.739 175.264 175.900 0.173 0.000 1.076 -4 Y CA -0.408 57.755 58.100 0.105 0.000 1.115 -4 Y CB 2.312 40.800 38.460 0.047 0.000 1.235 -4 Y HN 0.399 nan 8.280 nan 0.000 0.468 -3 F N 3.559 123.592 119.950 0.137 0.000 2.513 -3 F HA 0.280 4.807 4.527 -0.001 0.000 0.358 -3 F C -0.693 175.138 175.800 0.053 0.000 1.118 -3 F CA -1.040 57.008 58.000 0.080 0.000 1.037 -3 F CB 0.691 39.725 39.000 0.056 0.000 1.276 -3 F HN 0.560 nan 8.300 nan 0.000 0.446 -2 Q N 4.234 123.726 119.800 -0.514 0.000 2.451 -2 Q HA -0.214 4.126 4.340 -0.001 0.000 0.305 -2 Q C 0.991 176.779 176.000 -0.353 0.000 1.345 -2 Q CA 1.322 56.846 55.803 -0.464 0.000 0.854 -2 Q CB -1.852 26.515 28.738 -0.618 0.000 1.162 -2 Q HN 1.429 nan 8.270 nan 0.000 0.440 -1 G N -1.199 107.444 108.800 -0.261 0.000 2.339 -1 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.209 -1 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.209 -1 G C -0.071 174.690 174.900 -0.231 0.000 1.015 -1 G CA 0.178 45.058 45.100 -0.367 0.000 0.635 -1 G HN 0.619 nan 8.290 nan 0.000 0.499 0 H N -0.417 118.790 119.070 0.229 0.000 2.731 0 H HA 0.692 5.247 4.556 -0.001 0.000 0.368 0 H C 0.448 175.867 175.328 0.152 0.000 1.168 0 H CA -0.609 55.589 56.048 0.250 0.000 1.181 0 H CB 1.434 31.267 29.762 0.118 0.000 1.743 0 H HN 0.366 nan 8.280 nan 0.000 0.547 1 M N 2.011 121.572 119.600 -0.065 0.000 2.240 1 M HA -0.084 4.395 4.480 -0.001 0.000 0.346 1 M C 0.011 176.240 176.300 -0.119 0.000 1.236 1 M CA 0.136 55.148 55.300 -0.480 0.000 0.986 1 M CB 0.357 32.714 32.600 -0.404 0.000 1.786 1 M HN 0.569 nan 8.290 nan 0.000 0.457 2 N N 4.657 123.289 118.700 -0.113 0.000 2.400 2 N HA 0.020 4.760 4.740 -0.001 0.000 0.267 2 N C 0.306 175.799 175.510 -0.029 0.000 1.208 2 N CA -0.089 52.961 53.050 0.000 0.000 0.951 2 N CB 0.290 38.788 38.487 0.018 0.000 1.227 2 N HN 0.709 nan 8.380 nan 0.000 0.488 3 L N 3.171 124.388 121.223 -0.011 0.000 2.056 3 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 3 L C 1.895 178.776 176.870 0.019 0.000 1.078 3 L CA 1.491 56.325 54.840 -0.010 0.000 0.749 3 L CB -0.936 41.112 42.059 -0.019 0.000 0.901 3 L HN 0.560 nan 8.230 nan 0.000 0.433 4 D N -0.963 119.436 120.400 -0.003 0.000 2.097 4 D HA -0.220 4.419 4.640 -0.001 0.000 0.195 4 D C 2.228 178.567 176.300 0.065 0.000 0.989 4 D CA 1.020 55.036 54.000 0.025 0.000 0.827 4 D CB 0.000 40.780 40.800 -0.034 0.000 0.966 4 D HN 0.132 nan 8.370 nan 0.000 0.456 5 L N 0.340 121.576 121.223 0.021 0.000 2.046 5 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 5 L C 2.222 179.115 176.870 0.039 0.000 1.077 5 L CA 2.071 56.925 54.840 0.024 0.000 0.747 5 L CB -0.930 41.133 42.059 0.007 0.000 0.896 5 L HN 0.102 nan 8.230 nan 0.000 0.432 6 A N -1.306 121.534 122.820 0.033 0.000 1.883 6 A HA -0.315 4.005 4.320 -0.001 0.000 0.217 6 A C 2.298 179.942 177.584 0.099 0.000 1.186 6 A CA 2.025 54.083 52.037 0.036 0.000 0.624 6 A CB -1.267 17.727 19.000 -0.010 0.000 0.822 6 A HN 0.640 nan 8.150 nan 0.000 0.444 7 Y N 0.203 120.507 120.300 0.007 0.000 2.114 7 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 7 Y C 2.529 178.476 175.900 0.078 0.000 1.143 7 Y CA 2.245 60.372 58.100 0.046 0.000 1.135 7 Y CB -0.505 37.958 38.460 0.005 0.000 0.980 7 Y HN 0.266 nan 8.280 nan 0.000 0.499 8 R N -0.110 120.365 120.500 -0.043 0.000 2.112 8 R HA -0.210 4.129 4.340 -0.001 0.000 0.242 8 R C 2.309 178.534 176.300 -0.125 0.000 1.137 8 R CA 2.320 58.343 56.100 -0.128 0.000 0.944 8 R CB -0.563 29.736 30.300 -0.002 0.000 0.857 8 R HN 0.422 nan 8.270 nan 0.000 0.435 9 S N 0.005 115.685 115.700 -0.033 0.000 2.399 9 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 9 S C 1.415 176.021 174.600 0.010 0.000 1.022 9 S CA 1.109 59.304 58.200 -0.008 0.000 0.983 9 S CB -0.336 62.880 63.200 0.028 0.000 0.803 9 S HN 0.338 nan 8.310 nan 0.000 0.480 10 F N 2.602 122.467 119.950 -0.141 0.000 2.098 10 F HA -0.054 4.473 4.527 -0.000 0.000 0.294 10 F C 2.200 177.889 175.800 -0.185 0.000 1.107 10 F CA 0.739 58.656 58.000 -0.138 0.000 1.234 10 F CB -0.760 38.169 39.000 -0.118 0.000 1.002 10 F HN -0.061 nan 8.300 nan 0.000 0.472 11 V N 0.513 120.240 119.914 -0.311 0.000 2.231 11 V HA -0.350 3.769 4.120 -0.001 0.000 0.250 11 V C 2.470 178.378 176.094 -0.311 0.000 1.058 11 V CA 1.933 63.992 62.300 -0.402 0.000 1.022 11 V CB -0.991 30.530 31.823 -0.503 0.000 0.640 11 V HN 0.286 nan 8.190 nan 0.000 0.445 12 L N 0.983 122.067 121.223 -0.230 0.000 2.012 12 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 12 L C 2.599 179.388 176.870 -0.135 0.000 1.073 12 L CA 2.445 57.193 54.840 -0.154 0.000 0.748 12 L CB -1.768 40.228 42.059 -0.104 0.000 0.891 12 L HN 0.388 nan 8.230 nan 0.000 0.431 13 G N -1.476 107.232 108.800 -0.154 0.000 2.418 13 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 13 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 13 G C 1.649 176.443 174.900 -0.177 0.000 1.158 13 G CA 1.038 46.059 45.100 -0.132 0.000 0.771 13 G HN 0.291 nan 8.290 nan 0.000 0.545 14 V N 1.333 121.037 119.914 -0.350 0.000 2.379 14 V HA -0.040 4.079 4.120 -0.001 0.000 0.245 14 V C 3.295 179.321 176.094 -0.114 0.000 1.044 14 V CA 1.854 63.955 62.300 -0.333 0.000 1.036 14 V CB -0.699 30.768 31.823 -0.594 0.000 0.664 14 V HN 0.459 nan 8.190 nan 0.000 0.453 15 A N 0.636 123.391 122.820 -0.107 0.000 1.933 15 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 15 A C 2.335 180.019 177.584 0.166 0.000 1.175 15 A CA 1.871 53.929 52.037 0.034 0.000 0.628 15 A CB -1.104 17.828 19.000 -0.115 0.000 0.814 15 A HN 0.545 nan 8.150 nan 0.000 0.444 16 G N -1.616 107.224 108.800 0.066 0.000 2.598 16 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.215 16 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.215 16 G C 0.626 175.549 174.900 0.038 0.000 1.131 16 G CA 0.609 45.741 45.100 0.054 0.000 0.785 16 G HN 0.723 nan 8.290 nan 0.000 0.539 17 H N 1.369 120.416 119.070 -0.038 0.000 2.975 17 H HA 0.215 4.771 4.556 -0.001 0.000 0.303 17 H C -1.163 174.133 175.328 -0.053 0.000 1.023 17 H CA -1.302 54.717 56.048 -0.048 0.000 1.473 17 H CB 1.462 31.189 29.762 -0.059 0.000 1.498 17 H HN -0.055 nan 8.280 nan 0.000 0.549 18 P HA -0.199 nan 4.420 nan 0.000 0.216 18 P C 1.114 178.273 177.300 -0.236 0.000 1.153 18 P CA 1.557 64.477 63.100 -0.300 0.000 0.858 18 P CB 0.261 31.770 31.700 -0.317 0.000 0.789 19 Q N -0.894 118.752 119.800 -0.255 0.000 2.084 19 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 19 Q C 2.124 178.152 176.000 0.047 0.000 0.978 19 Q CA 1.235 57.016 55.803 -0.037 0.000 0.844 19 Q CB -0.732 28.068 28.738 0.104 0.000 0.898 19 Q HN 0.072 nan 8.270 nan 0.000 0.426 20 V N 0.876 120.890 119.914 0.167 0.000 2.407 20 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 20 V C 2.114 178.258 176.094 0.083 0.000 1.055 20 V CA 2.043 64.416 62.300 0.123 0.000 1.049 20 V CB -0.430 31.474 31.823 0.135 0.000 0.662 20 V HN 0.409 nan 8.190 nan 0.000 0.455 21 E N 0.284 120.474 120.200 -0.017 0.000 2.072 21 E HA -0.218 4.132 4.350 -0.001 0.000 0.191 21 E C 2.497 178.963 176.600 -0.224 0.000 0.985 21 E CA 1.501 57.746 56.400 -0.259 0.000 0.801 21 E CB -0.098 29.284 29.700 -0.531 0.000 0.750 21 E HN 0.550 nan 8.360 nan 0.000 0.452 22 R N 0.844 121.223 120.500 -0.202 0.000 2.083 22 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 22 R C 2.265 178.408 176.300 -0.261 0.000 1.137 22 R CA 1.669 57.596 56.100 -0.289 0.000 0.951 22 R CB -1.687 28.417 30.300 -0.326 0.000 0.851 22 R HN 0.317 nan 8.270 nan 0.000 0.434 23 L N 0.227 121.385 121.223 -0.108 0.000 2.012 23 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 23 L C 2.522 179.454 176.870 0.104 0.000 1.073 23 L CA 2.041 56.880 54.840 -0.002 0.000 0.748 23 L CB -0.240 41.839 42.059 0.034 0.000 0.891 23 L HN 0.468 nan 8.230 nan 0.000 0.431 24 I N -0.755 119.908 120.570 0.155 0.000 2.252 24 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 24 I C 2.345 178.662 176.117 0.333 0.000 1.102 24 I CA 1.326 62.787 61.300 0.268 0.000 1.385 24 I CB -0.272 37.974 38.000 0.409 0.000 1.064 24 I HN 0.209 nan 8.210 nan 0.000 0.414 25 K N -0.514 120.089 120.400 0.339 0.000 2.283 25 K HA -0.129 4.190 4.320 -0.001 0.000 0.202 25 K C 1.861 178.694 176.600 0.388 0.000 1.048 25 K CA 1.060 57.605 56.287 0.431 0.000 0.948 25 K CB -0.127 32.601 32.500 0.380 0.000 0.742 25 K HN 0.551 nan 8.250 nan 0.000 0.458 26 H N -1.194 117.945 119.070 0.114 0.000 2.361 26 H HA 0.060 4.615 4.556 -0.001 0.000 0.308 26 H C 2.414 177.782 175.328 0.067 0.000 1.053 26 H CA 0.872 56.966 56.048 0.076 0.000 1.377 26 H CB 0.415 30.210 29.762 0.055 0.000 1.434 26 H HN 0.097 nan 8.280 nan 0.000 0.548 27 R N 0.936 121.560 120.500 0.207 0.000 2.312 27 R HA 0.428 4.768 4.340 -0.001 0.000 0.205 27 R C 1.338 177.700 176.300 0.105 0.000 0.904 27 R CA 0.717 56.893 56.100 0.128 0.000 1.052 27 R CB -0.233 30.131 30.300 0.107 0.000 1.014 27 R HN 0.335 nan 8.270 nan 0.000 0.503 28 A N -0.340 122.557 122.820 0.128 0.000 2.631 28 A HA 0.496 4.815 4.320 -0.001 0.000 0.294 28 A C 1.926 179.558 177.584 0.080 0.000 1.156 28 A CA 0.596 52.700 52.037 0.112 0.000 0.963 28 A CB -0.126 18.963 19.000 0.149 0.000 1.202 28 A HN 0.518 nan 8.150 nan 0.000 0.523 29 K N -0.359 120.071 120.400 0.050 0.000 2.097 29 K HA 0.002 4.322 4.320 -0.001 0.000 0.206 29 K C 2.090 178.665 176.600 -0.041 0.000 1.049 29 K CA 1.765 58.043 56.287 -0.016 0.000 0.933 29 K CB -1.343 31.147 32.500 -0.016 0.000 0.717 29 K HN 0.779 nan 8.250 nan 0.000 0.442 30 G N 0.620 109.409 108.800 -0.019 0.000 2.418 30 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.217 30 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.217 30 G C 1.637 176.512 174.900 -0.042 0.000 1.158 30 G CA 1.050 46.128 45.100 -0.036 0.000 0.771 30 G HN 0.416 nan 8.290 nan 0.000 0.545 31 L N 0.748 121.973 121.223 0.003 0.000 2.056 31 L HA 0.066 4.406 4.340 -0.001 0.000 0.207 31 L C 2.806 179.727 176.870 0.085 0.000 1.078 31 L CA 1.789 56.658 54.840 0.048 0.000 0.749 31 L CB -0.721 41.400 42.059 0.103 0.000 0.901 31 L HN 0.100 nan 8.230 nan 0.000 0.433 32 V N 0.178 120.119 119.914 0.045 0.000 2.295 32 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 32 V C 2.642 178.716 176.094 -0.033 0.000 1.049 32 V CA 1.618 63.922 62.300 0.006 0.000 1.024 32 V CB -0.512 31.146 31.823 -0.274 0.000 0.648 32 V HN 0.547 nan 8.190 nan 0.000 0.447 33 R N 0.190 120.629 120.500 -0.102 0.000 2.293 33 R HA -0.114 4.225 4.340 -0.001 0.000 0.219 33 R C 2.253 178.504 176.300 -0.081 0.000 1.091 33 R CA 1.352 57.411 56.100 -0.068 0.000 1.004 33 R CB -1.087 29.169 30.300 -0.074 0.000 0.865 33 R HN 0.662 nan 8.270 nan 0.000 0.469 34 R N -0.117 120.251 120.500 -0.220 0.000 2.148 34 R HA -0.128 4.211 4.340 -0.001 0.000 0.227 34 R C 0.710 176.587 176.300 -0.705 0.000 1.103 34 R CA 1.428 57.203 56.100 -0.542 0.000 0.983 34 R CB 0.063 29.928 30.300 -0.724 0.000 0.874 34 R HN 0.170 nan 8.270 nan 0.000 0.451 35 Y N -1.593 118.707 120.300 -0.001 0.000 2.426 35 Y HA 0.360 4.910 4.550 -0.000 0.000 0.249 35 Y C -0.327 175.793 175.900 0.367 0.000 1.103 35 Y CA -0.410 57.782 58.100 0.153 0.000 1.256 35 Y CB 1.402 39.946 38.460 0.140 0.000 1.208 35 Y HN -0.217 nan 8.280 nan 0.000 0.519 36 V N 0.048 120.208 119.914 0.409 0.000 2.569 36 V HA 0.501 4.621 4.120 -0.001 0.000 0.301 36 V C 0.679 176.889 176.094 0.194 0.000 1.044 36 V CA -0.529 61.939 62.300 0.280 0.000 0.874 36 V CB 1.405 33.326 31.823 0.164 0.000 1.002 36 V HN 0.208 nan 8.190 nan 0.000 0.424 37 A N 3.868 126.754 122.820 0.110 0.000 1.865 37 A HA 0.412 4.732 4.320 -0.001 0.000 0.217 37 A C 1.201 178.793 177.584 0.014 0.000 1.191 37 A CA 1.937 53.985 52.037 0.017 0.000 0.623 37 A CB -0.383 18.525 19.000 -0.153 0.000 0.826 37 A HN 1.593 nan 8.150 nan 0.000 0.444 38 G N -2.752 106.062 108.800 0.022 0.000 2.335 38 G HA2 0.361 4.320 3.960 -0.001 0.000 0.291 38 G HA3 0.361 4.320 3.960 -0.001 0.000 0.291 38 G C -0.244 174.703 174.900 0.079 0.000 1.261 38 G CA 0.167 45.258 45.100 -0.015 0.000 0.871 38 G HN 0.019 nan 8.290 nan 0.000 0.491 39 E N -0.510 119.754 120.200 0.106 0.000 2.435 39 E HA 0.166 4.515 4.350 -0.001 0.000 0.195 39 E C 1.049 177.779 176.600 0.217 0.000 1.029 39 E CA 1.037 57.560 56.400 0.204 0.000 0.865 39 E CB 0.345 30.177 29.700 0.218 0.000 0.833 39 E HN 0.592 nan 8.360 nan 0.000 0.510 40 T N -2.415 112.250 114.554 0.185 0.000 2.924 40 T HA 0.216 4.566 4.350 -0.001 0.000 0.291 40 T C 0.761 175.519 174.700 0.097 0.000 1.045 40 T CA -0.873 61.327 62.100 0.166 0.000 1.015 40 T CB 1.696 70.611 68.868 0.078 0.000 1.103 40 T HN -0.091 nan 8.240 nan 0.000 0.496 41 L N 1.053 122.300 121.223 0.040 0.000 2.079 41 L HA 0.000 4.340 4.340 -0.001 0.000 0.210 41 L C 2.281 179.017 176.870 -0.223 0.000 1.081 41 L CA 2.013 56.699 54.840 -0.257 0.000 0.752 41 L CB -1.202 40.822 42.059 -0.058 0.000 0.896 41 L HN 0.849 nan 8.230 nan 0.000 0.433 42 E N -0.038 120.110 120.200 -0.086 0.000 2.051 42 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 42 E C 2.117 178.674 176.600 -0.072 0.000 0.991 42 E CA 1.733 58.099 56.400 -0.056 0.000 0.799 42 E CB -0.274 29.417 29.700 -0.015 0.000 0.748 42 E HN 0.576 nan 8.360 nan 0.000 0.449 43 E N 0.314 120.474 120.200 -0.067 0.000 2.085 43 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 43 E C 2.024 178.542 176.600 -0.136 0.000 0.994 43 E CA 1.214 57.572 56.400 -0.070 0.000 0.801 43 E CB -0.219 29.461 29.700 -0.033 0.000 0.743 43 E HN 0.308 nan 8.360 nan 0.000 0.453 44 A N 0.786 123.456 122.820 -0.250 0.000 1.908 44 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 44 A C 2.175 179.596 177.584 -0.272 0.000 1.181 44 A CA 1.247 53.055 52.037 -0.382 0.000 0.627 44 A CB -0.652 17.812 19.000 -0.895 0.000 0.818 44 A HN 0.156 nan 8.150 nan 0.000 0.445 45 L N -0.877 120.234 121.223 -0.187 0.000 2.093 45 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 45 L C 2.541 179.404 176.870 -0.012 0.000 1.085 45 L CA 1.546 56.376 54.840 -0.016 0.000 0.755 45 L CB -0.440 41.649 42.059 0.050 0.000 0.904 45 L HN 0.333 nan 8.230 nan 0.000 0.435 46 K N 0.319 120.692 120.400 -0.044 0.000 2.063 46 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 46 K C 2.263 178.813 176.600 -0.083 0.000 1.048 46 K CA 1.471 57.734 56.287 -0.040 0.000 0.928 46 K CB -0.315 32.167 32.500 -0.031 0.000 0.713 46 K HN 0.294 nan 8.250 nan 0.000 0.442 47 A N 1.474 124.218 122.820 -0.126 0.000 1.933 47 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 47 A C 2.368 179.822 177.584 -0.217 0.000 1.175 47 A CA 1.771 53.719 52.037 -0.149 0.000 0.628 47 A CB -0.633 18.197 19.000 -0.284 0.000 0.814 47 A HN 0.337 nan 8.150 nan 0.000 0.444 48 A N -0.081 122.556 122.820 -0.304 0.000 1.933 48 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 48 A C 1.927 179.129 177.584 -0.635 0.000 1.175 48 A CA 1.518 53.264 52.037 -0.486 0.000 0.628 48 A CB -0.452 18.196 19.000 -0.587 0.000 0.814 48 A HN 0.628 nan 8.150 nan 0.000 0.444 49 E N -0.129 119.816 120.200 -0.426 0.000 2.072 49 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 49 E C 2.310 178.784 176.600 -0.209 0.000 0.985 49 E CA 0.917 57.132 56.400 -0.308 0.000 0.801 49 E CB -0.309 29.374 29.700 -0.029 0.000 0.750 49 E HN 0.604 nan 8.360 nan 0.000 0.452 50 A N 1.419 124.153 122.820 -0.144 0.000 1.933 50 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 50 A C 2.236 179.760 177.584 -0.100 0.000 1.175 50 A CA 0.968 52.951 52.037 -0.090 0.000 0.628 50 A CB -0.561 18.414 19.000 -0.041 0.000 0.814 50 A HN 0.106 nan 8.150 nan 0.000 0.444 51 L N -0.750 120.393 121.223 -0.134 0.000 2.027 51 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 51 L C 2.665 179.430 176.870 -0.176 0.000 1.074 51 L CA 1.223 55.989 54.840 -0.124 0.000 0.745 51 L CB -0.477 41.514 42.059 -0.114 0.000 0.898 51 L HN 0.307 nan 8.230 nan 0.000 0.433 52 E N 0.075 120.117 120.200 -0.263 0.000 2.085 52 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 52 E C 2.199 178.723 176.600 -0.126 0.000 0.994 52 E CA 1.019 57.279 56.400 -0.234 0.000 0.801 52 E CB -0.248 29.206 29.700 -0.409 0.000 0.743 52 E HN 0.344 nan 8.360 nan 0.000 0.453 53 R N 0.772 121.206 120.500 -0.110 0.000 2.139 53 R HA -0.160 4.179 4.340 -0.001 0.000 0.243 53 R C 1.547 177.812 176.300 -0.058 0.000 1.145 53 R CA 1.286 57.350 56.100 -0.060 0.000 0.976 53 R CB 0.166 30.434 30.300 -0.053 0.000 0.866 53 R HN -0.016 nan 8.270 nan 0.000 0.449 54 E N -1.368 118.785 120.200 -0.079 0.000 2.479 54 E HA 0.086 4.436 4.350 -0.001 0.000 0.193 54 E C 0.769 177.316 176.600 -0.089 0.000 1.049 54 E CA 0.737 57.091 56.400 -0.076 0.000 0.870 54 E CB 1.141 30.794 29.700 -0.079 0.000 0.944 54 E HN 0.599 nan 8.360 nan 0.000 0.492 55 G N 0.435 109.167 108.800 -0.114 0.000 2.159 55 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.227 55 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.227 55 G C 0.156 174.891 174.900 -0.274 0.000 0.986 55 G CA 0.223 45.240 45.100 -0.138 0.000 0.651 55 G HN 0.118 nan 8.290 nan 0.000 0.523 56 V N 2.589 122.330 119.914 -0.287 0.000 2.555 56 V HA 0.622 4.742 4.120 -0.001 0.000 0.302 56 V C 0.257 176.145 176.094 -0.344 0.000 1.038 56 V CA -1.322 60.790 62.300 -0.313 0.000 0.887 56 V CB 1.653 33.397 31.823 -0.132 0.000 0.991 56 V HN 0.325 nan 8.190 nan 0.000 0.434 57 H N 2.151 121.225 119.070 0.007 0.000 2.508 57 H HA 0.765 5.321 4.556 -0.001 0.000 0.358 57 H C 0.136 175.435 175.328 -0.048 0.000 1.212 57 H CA -0.323 55.714 56.048 -0.019 0.000 1.356 57 H CB 1.726 31.526 29.762 0.063 0.000 1.525 57 H HN 0.777 nan 8.280 nan 0.000 0.578 58 A N 1.698 124.544 122.820 0.044 0.000 2.342 58 A HA 0.560 4.879 4.320 -0.001 0.000 0.323 58 A C -0.302 177.244 177.584 -0.064 0.000 1.125 58 A CA -0.669 51.332 52.037 -0.061 0.000 0.785 58 A CB 0.520 19.409 19.000 -0.186 0.000 1.221 58 A HN 0.588 nan 8.150 nan 0.000 0.463 59 I N 2.773 123.240 120.570 -0.171 0.000 2.330 59 I HA 0.259 4.429 4.170 -0.001 0.000 0.289 59 I C -0.655 175.327 176.117 -0.225 0.000 1.001 59 I CA -0.171 60.951 61.300 -0.297 0.000 1.193 59 I CB 1.337 39.029 38.000 -0.513 0.000 1.345 59 I HN 0.474 nan 8.210 nan 0.000 0.461 60 L N 5.818 126.992 121.223 -0.082 0.000 2.265 60 L HA 0.343 4.683 4.340 -0.001 0.000 0.288 60 L C -0.544 176.312 176.870 -0.024 0.000 1.058 60 L CA -0.224 54.593 54.840 -0.040 0.000 0.809 60 L CB 1.000 43.076 42.059 0.027 0.000 1.179 60 L HN 0.567 nan 8.230 nan 0.000 0.429 61 D N 4.038 124.382 120.400 -0.093 0.000 2.454 61 D HA 0.270 4.909 4.640 -0.001 0.000 0.247 61 D C -0.720 175.465 176.300 -0.192 0.000 1.129 61 D CA -0.579 53.315 54.000 -0.177 0.000 0.877 61 D CB 1.227 41.732 40.800 -0.492 0.000 1.082 61 D HN 0.199 nan 8.370 nan 0.000 0.537 62 L N 4.567 125.641 121.223 -0.248 0.000 2.462 62 L HA 0.320 4.659 4.340 -0.001 0.000 0.272 62 L C -1.099 175.627 176.870 -0.239 0.000 1.166 62 L CA 0.230 54.686 54.840 -0.641 0.000 0.880 62 L CB 0.265 41.970 42.059 -0.590 0.000 1.142 62 L HN 0.462 nan 8.230 nan 0.000 0.473 63 L N 5.624 126.657 121.223 -0.317 0.000 2.307 63 L HA 0.772 5.112 4.340 -0.001 0.000 0.282 63 L C 0.599 177.518 176.870 0.082 0.000 1.051 63 L CA -0.278 54.516 54.840 -0.077 0.000 0.804 63 L CB 1.305 43.277 42.059 -0.145 0.000 1.197 63 L HN 0.827 nan 8.230 nan 0.000 0.431 64 G N 1.329 110.253 108.800 0.207 0.000 2.718 64 G HA2 0.431 4.391 3.960 -0.001 0.000 0.295 64 G HA3 0.431 4.391 3.960 -0.001 0.000 0.295 64 G C -1.283 173.675 174.900 0.097 0.000 1.421 64 G CA -0.624 44.604 45.100 0.213 0.000 0.902 64 G HN 0.576 nan 8.290 nan 0.000 0.501 65 E N 0.551 120.794 120.200 0.071 0.000 2.436 65 E HA 0.156 4.505 4.350 -0.001 0.000 0.262 65 E C 0.775 177.375 176.600 -0.001 0.000 1.063 65 E CA 0.147 56.566 56.400 0.033 0.000 0.944 65 E CB 0.579 30.295 29.700 0.026 0.000 0.950 65 E HN 0.610 nan 8.360 nan 0.000 0.444 66 M N -0.061 119.532 119.600 -0.013 0.000 2.246 66 M HA 0.148 4.628 4.480 -0.001 0.000 0.350 66 M C -0.545 175.726 176.300 -0.049 0.000 1.406 66 M CA -0.378 54.895 55.300 -0.046 0.000 1.089 66 M CB 0.235 32.818 32.600 -0.028 0.000 1.782 66 M HN 0.054 nan 8.290 nan 0.000 0.457 67 V N 5.259 125.119 119.914 -0.091 0.000 2.585 67 V HA 0.072 4.192 4.120 -0.001 0.000 0.296 67 V C 0.958 177.024 176.094 -0.048 0.000 1.035 67 V CA 0.362 62.620 62.300 -0.071 0.000 1.084 67 V CB 0.289 32.038 31.823 -0.124 0.000 0.953 67 V HN 0.980 nan 8.190 nan 0.000 0.483 68 R N 1.721 122.205 120.500 -0.026 0.000 2.541 68 R HA 0.187 4.526 4.340 -0.001 0.000 0.332 68 R C 0.217 176.510 176.300 -0.012 0.000 0.951 68 R CA 0.179 56.267 56.100 -0.019 0.000 1.136 68 R CB 1.021 31.313 30.300 -0.014 0.000 1.449 68 R HN 0.808 nan 8.270 nan 0.000 0.531 69 T N -3.230 111.319 114.554 -0.007 0.000 2.896 69 T HA 0.243 4.592 4.350 -0.001 0.000 0.297 69 T C 0.672 175.373 174.700 0.003 0.000 1.108 69 T CA -0.914 61.186 62.100 -0.001 0.000 1.004 69 T CB 2.621 71.492 68.868 0.004 0.000 1.159 69 T HN -0.003 nan 8.240 nan 0.000 0.499 70 E N 0.409 120.612 120.200 0.005 0.000 2.085 70 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 70 E C 1.698 178.308 176.600 0.018 0.000 0.994 70 E CA 1.586 57.991 56.400 0.009 0.000 0.801 70 E CB 0.002 29.707 29.700 0.008 0.000 0.743 70 E HN 0.845 nan 8.360 nan 0.000 0.453 71 E N 0.323 120.534 120.200 0.018 0.000 2.085 71 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 71 E C 1.850 178.471 176.600 0.036 0.000 0.994 71 E CA 1.485 57.900 56.400 0.025 0.000 0.801 71 E CB 0.054 29.767 29.700 0.021 0.000 0.743 71 E HN 0.321 nan 8.360 nan 0.000 0.453 72 E N -0.237 119.983 120.200 0.034 0.000 2.150 72 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 72 E C 1.913 178.559 176.600 0.077 0.000 0.985 72 E CA 0.754 57.184 56.400 0.050 0.000 0.814 72 E CB -0.047 29.672 29.700 0.031 0.000 0.752 72 E HN 0.343 nan 8.360 nan 0.000 0.466 73 A N 1.294 124.145 122.820 0.052 0.000 1.930 73 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 73 A C 2.015 179.660 177.584 0.101 0.000 1.175 73 A CA 1.012 53.087 52.037 0.064 0.000 0.627 73 A CB -0.215 18.797 19.000 0.020 0.000 0.815 73 A HN 0.061 nan 8.150 nan 0.000 0.443 74 R N -0.481 120.059 120.500 0.067 0.000 2.075 74 R HA -0.025 4.315 4.340 -0.001 0.000 0.232 74 R C 2.521 178.856 176.300 0.058 0.000 1.126 74 R CA 1.122 57.255 56.100 0.054 0.000 0.963 74 R CB -0.487 29.835 30.300 0.038 0.000 0.858 74 R HN 0.487 nan 8.270 nan 0.000 0.435 75 A N 1.023 123.884 122.820 0.068 0.000 1.908 75 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 75 A C 1.987 179.605 177.584 0.058 0.000 1.181 75 A CA 1.266 53.337 52.037 0.058 0.000 0.627 75 A CB -0.682 18.356 19.000 0.062 0.000 0.818 75 A HN 0.339 nan 8.150 nan 0.000 0.445 76 F N 0.342 120.277 119.950 -0.024 0.000 2.102 76 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 76 F C 2.583 178.352 175.800 -0.052 0.000 1.105 76 F CA 2.254 60.232 58.000 -0.037 0.000 1.239 76 F CB -0.263 38.715 39.000 -0.036 0.000 0.991 76 F HN 0.349 nan 8.300 nan 0.000 0.474 77 Q N 0.486 120.352 119.800 0.109 0.000 2.135 77 Q HA -0.295 4.045 4.340 -0.001 0.000 0.204 77 Q C 2.508 178.427 176.000 -0.136 0.000 0.981 77 Q CA 2.339 58.136 55.803 -0.011 0.000 0.856 77 Q CB -0.174 28.576 28.738 0.020 0.000 0.902 77 Q HN 0.504 nan 8.270 nan 0.000 0.425 78 R N 0.111 120.552 120.500 -0.099 0.000 2.091 78 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 78 R C 2.311 178.503 176.300 -0.180 0.000 1.136 78 R CA 1.837 57.873 56.100 -0.106 0.000 0.959 78 R CB -2.060 28.226 30.300 -0.023 0.000 0.856 78 R HN 0.592 nan 8.270 nan 0.000 0.437 79 G N 0.813 109.472 108.800 -0.235 0.000 2.440 79 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.218 79 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.218 79 G C 1.756 176.462 174.900 -0.323 0.000 1.154 79 G CA 0.974 45.901 45.100 -0.288 0.000 0.767 79 G HN 0.452 nan 8.290 nan 0.000 0.552 80 L N -0.170 120.809 121.223 -0.406 0.000 2.046 80 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 80 L C 2.944 179.599 176.870 -0.358 0.000 1.077 80 L CA 0.605 55.253 54.840 -0.321 0.000 0.747 80 L CB -0.460 41.450 42.059 -0.248 0.000 0.896 80 L HN 0.198 nan 8.230 nan 0.000 0.432 81 L N -0.636 120.298 121.223 -0.482 0.000 2.017 81 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 81 L C 2.760 178.992 176.870 -1.062 0.000 1.073 81 L CA 1.127 55.404 54.840 -0.938 0.000 0.745 81 L CB -0.669 40.751 42.059 -1.065 0.000 0.894 81 L HN 0.270 nan 8.230 nan 0.000 0.432 82 E N 0.170 120.070 120.200 -0.500 0.000 2.130 82 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 82 E C 2.146 178.703 176.600 -0.072 0.000 0.998 82 E CA 1.334 57.678 56.400 -0.094 0.000 0.806 82 E CB -0.409 29.306 29.700 0.025 0.000 0.738 82 E HN 0.352 nan 8.360 nan 0.000 0.459 83 L N 0.723 121.869 121.223 -0.129 0.000 2.027 83 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 83 L C 2.344 179.166 176.870 -0.080 0.000 1.074 83 L CA 1.261 56.067 54.840 -0.057 0.000 0.745 83 L CB -0.546 41.514 42.059 0.001 0.000 0.898 83 L HN -0.126 nan 8.230 nan 0.000 0.433 84 V N -0.759 119.039 119.914 -0.192 0.000 2.287 84 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 84 V C 2.381 178.443 176.094 -0.054 0.000 1.053 84 V CA 2.180 64.374 62.300 -0.176 0.000 1.027 84 V CB -0.943 30.692 31.823 -0.313 0.000 0.646 84 V HN 0.581 nan 8.190 nan 0.000 0.447 85 W N -0.045 121.242 121.300 -0.023 0.000 2.358 85 W HA -0.068 4.591 4.660 -0.000 0.000 0.303 85 W C 2.703 179.196 176.519 -0.043 0.000 1.208 85 W CA 1.352 58.679 57.345 -0.030 0.000 1.274 85 W CB -1.376 28.069 29.460 -0.024 0.000 1.138 85 W HN 0.326 nan 8.180 nan 0.000 0.515 86 A N 0.030 122.950 122.820 0.168 0.000 1.969 86 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 86 A C 2.124 179.705 177.584 -0.004 0.000 1.169 86 A CA 1.125 53.203 52.037 0.069 0.000 0.635 86 A CB -0.943 18.082 19.000 0.043 0.000 0.810 86 A HN 0.231 nan 8.150 nan 0.000 0.445 87 L N -0.860 120.353 121.223 -0.017 0.000 2.291 87 L HA -0.117 4.223 4.340 -0.001 0.000 0.214 87 L C 2.981 179.771 176.870 -0.134 0.000 1.120 87 L CA 0.550 55.334 54.840 -0.095 0.000 0.799 87 L CB -0.451 41.587 42.059 -0.035 0.000 0.925 87 L HN 0.453 nan 8.230 nan 0.000 0.446 88 A N 0.629 123.426 122.820 -0.039 0.000 1.903 88 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 88 A C 2.375 179.905 177.584 -0.090 0.000 1.191 88 A CA 2.089 54.110 52.037 -0.026 0.000 0.638 88 A CB -1.308 17.725 19.000 0.055 0.000 0.823 88 A HN 0.443 nan 8.150 nan 0.000 0.451 89 G N -0.363 108.372 108.800 -0.110 0.000 2.443 89 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.219 89 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.219 89 G C 0.719 175.481 174.900 -0.230 0.000 1.131 89 G CA 0.353 45.372 45.100 -0.135 0.000 0.775 89 G HN 0.384 nan 8.290 nan 0.000 0.547 90 K N 1.258 121.420 120.400 -0.395 0.000 2.451 90 K HA 0.105 4.425 4.320 -0.001 0.000 0.280 90 K C -1.734 174.478 176.600 -0.647 0.000 1.020 90 K CA -1.805 54.039 56.287 -0.738 0.000 1.008 90 K CB 1.269 32.882 32.500 -1.479 0.000 0.917 90 K HN 0.119 nan 8.250 nan 0.000 0.478 91 P HA -0.018 nan 4.420 nan 0.000 0.256 91 P C -0.581 176.686 177.300 -0.055 0.000 1.335 91 P CA 0.367 63.343 63.100 -0.207 0.000 0.808 91 P CB -0.043 31.629 31.700 -0.046 0.000 1.305 92 W N -1.430 119.885 121.300 0.024 0.000 2.992 92 W HA 0.522 5.182 4.660 -0.001 0.000 0.342 92 W C -2.914 173.609 176.519 0.005 0.000 1.176 92 W CA -3.268 54.093 57.345 0.028 0.000 1.118 92 W CB -0.648 28.853 29.460 0.068 0.000 1.457 92 W HN -0.319 nan 8.180 nan 0.000 0.573 93 P HA 0.004 nan 4.420 nan 0.000 0.261 93 P C -0.660 176.834 177.300 0.324 0.000 1.183 93 P CA 0.667 63.862 63.100 0.159 0.000 0.761 93 P CB 0.378 32.045 31.700 -0.055 0.000 0.785 94 K N 3.431 123.965 120.400 0.224 0.000 2.293 94 K HA 0.412 4.732 4.320 -0.001 0.000 0.267 94 K C -0.990 175.804 176.600 0.322 0.000 1.010 94 K CA -0.486 55.948 56.287 0.246 0.000 0.875 94 K CB 1.364 33.918 32.500 0.090 0.000 1.106 94 K HN 0.523 nan 8.250 nan 0.000 0.450 95 Y N 4.893 125.312 120.300 0.198 0.000 2.362 95 Y HA 0.402 4.952 4.550 -0.001 0.000 0.326 95 Y C -1.155 174.849 175.900 0.172 0.000 1.083 95 Y CA -1.303 56.941 58.100 0.241 0.000 1.073 95 Y CB 1.070 39.663 38.460 0.223 0.000 1.211 95 Y HN 0.595 nan 8.280 nan 0.000 0.433 96 I N 1.800 122.672 120.570 0.505 0.000 2.740 96 I HA 0.761 4.931 4.170 -0.001 0.000 0.303 96 I C -1.283 175.034 176.117 0.333 0.000 1.044 96 I CA -0.651 60.830 61.300 0.301 0.000 1.064 96 I CB 2.386 40.466 38.000 0.132 0.000 1.249 96 I HN 0.439 nan 8.210 nan 0.000 0.433 97 S N 4.538 120.365 115.700 0.213 0.000 2.513 97 S HA 0.857 5.327 4.470 -0.001 0.000 0.299 97 S C -0.759 173.947 174.600 0.177 0.000 1.087 97 S CA -0.633 57.714 58.200 0.245 0.000 1.012 97 S CB 1.650 65.035 63.200 0.308 0.000 1.044 97 S HN 0.616 nan 8.310 nan 0.000 0.485 98 L N 0.812 122.139 121.223 0.173 0.000 2.415 98 L HA 0.754 5.094 4.340 -0.001 0.000 0.256 98 L C -1.101 175.848 176.870 0.130 0.000 1.010 98 L CA -0.900 54.043 54.840 0.171 0.000 0.826 98 L CB 1.278 43.434 42.059 0.163 0.000 1.405 98 L HN 0.320 nan 8.230 nan 0.000 0.410 99 K N 1.292 121.742 120.400 0.084 0.000 2.183 99 K HA 0.506 4.825 4.320 -0.001 0.000 0.274 99 K C 0.591 177.173 176.600 -0.031 0.000 1.009 99 K CA -0.556 55.747 56.287 0.027 0.000 0.888 99 K CB 1.928 34.425 32.500 -0.005 0.000 1.078 99 K HN 0.662 nan 8.250 nan 0.000 0.459 100 L N 1.567 122.778 121.223 -0.020 0.000 2.131 100 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 100 L C 2.375 179.205 176.870 -0.068 0.000 1.092 100 L CA 1.583 56.401 54.840 -0.037 0.000 0.759 100 L CB -0.760 41.284 42.059 -0.025 0.000 0.903 100 L HN 0.853 nan 8.230 nan 0.000 0.435 101 T N -3.799 110.707 114.554 -0.080 0.000 2.881 101 T HA -0.204 4.146 4.350 -0.001 0.000 0.270 101 T C 1.755 176.358 174.700 -0.161 0.000 1.068 101 T CA 0.794 62.835 62.100 -0.098 0.000 1.131 101 T CB -0.192 68.627 68.868 -0.082 0.000 0.871 101 T HN 0.258 nan 8.240 nan 0.000 0.479 102 Q N 0.571 120.210 119.800 -0.269 0.000 2.435 102 Q HA 0.263 4.603 4.340 -0.001 0.000 0.207 102 Q C 1.667 177.458 176.000 -0.349 0.000 0.956 102 Q CA 0.508 55.986 55.803 -0.542 0.000 0.917 102 Q CB -0.134 27.862 28.738 -1.236 0.000 0.997 102 Q HN 0.578 nan 8.270 nan 0.000 0.497 103 L N -0.575 120.565 121.223 -0.139 0.000 2.791 103 L HA 0.270 4.610 4.340 -0.001 0.000 0.239 103 L C 0.690 177.540 176.870 -0.032 0.000 1.203 103 L CA 0.086 54.910 54.840 -0.026 0.000 1.002 103 L CB 0.108 42.174 42.059 0.011 0.000 1.295 103 L HN 0.212 nan 8.230 nan 0.000 0.504 104 G N 0.476 109.242 108.800 -0.058 0.000 2.137 104 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.237 104 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.237 104 G C 0.723 175.601 174.900 -0.037 0.000 1.002 104 G CA 0.403 45.478 45.100 -0.042 0.000 0.702 104 G HN 0.303 nan 8.290 nan 0.000 0.515 105 L N 0.679 121.876 121.223 -0.044 0.000 2.021 105 L HA -0.041 4.299 4.340 -0.001 0.000 0.215 105 L C 2.192 179.041 176.870 -0.034 0.000 1.074 105 L CA 3.098 57.916 54.840 -0.037 0.000 0.760 105 L CB -0.332 41.702 42.059 -0.041 0.000 0.889 105 L HN 0.267 nan 8.230 nan 0.000 0.433 106 D N -1.091 119.286 120.400 -0.039 0.000 2.264 106 D HA -0.112 4.528 4.640 -0.001 0.000 0.208 106 D C 2.105 178.389 176.300 -0.026 0.000 0.966 106 D CA 1.053 55.032 54.000 -0.034 0.000 0.864 106 D CB 0.019 40.797 40.800 -0.036 0.000 0.933 106 D HN 0.297 nan 8.370 nan 0.000 0.499 107 L N -0.695 120.514 121.223 -0.024 0.000 2.102 107 L HA 0.120 4.460 4.340 -0.001 0.000 0.202 107 L C 0.921 177.783 176.870 -0.014 0.000 1.076 107 L CA 0.574 55.404 54.840 -0.017 0.000 0.761 107 L CB -0.142 41.908 42.059 -0.016 0.000 0.921 107 L HN -0.167 nan 8.230 nan 0.000 0.444 108 S N -1.603 114.088 115.700 -0.015 0.000 2.626 108 S HA 0.196 4.666 4.470 -0.001 0.000 0.275 108 S C 0.434 175.025 174.600 -0.014 0.000 1.175 108 S CA -0.663 57.530 58.200 -0.012 0.000 0.982 108 S CB 1.008 64.203 63.200 -0.007 0.000 1.093 108 S HN 0.276 nan 8.310 nan 0.000 0.472 109 E N 2.785 122.977 120.200 -0.013 0.000 2.106 109 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 109 E C 0.659 177.253 176.600 -0.011 0.000 0.984 109 E CA 1.478 57.869 56.400 -0.013 0.000 0.806 109 E CB 0.039 29.732 29.700 -0.012 0.000 0.750 109 E HN 0.754 nan 8.360 nan 0.000 0.458 110 D N 0.663 121.059 120.400 -0.007 0.000 2.104 110 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 110 D C 2.052 178.349 176.300 -0.005 0.000 0.994 110 D CA 0.725 54.722 54.000 -0.004 0.000 0.830 110 D CB -0.302 40.497 40.800 -0.001 0.000 0.959 110 D HN 0.189 nan 8.370 nan 0.000 0.452 111 L N 1.201 122.421 121.223 -0.005 0.000 1.989 111 L HA -0.170 4.170 4.340 -0.001 0.000 0.211 111 L C 2.238 179.103 176.870 -0.008 0.000 1.071 111 L CA 2.219 57.057 54.840 -0.004 0.000 0.749 111 L CB -0.920 41.137 42.059 -0.003 0.000 0.890 111 L HN -0.006 nan 8.230 nan 0.000 0.431 112 A N -0.599 122.213 122.820 -0.013 0.000 1.892 112 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 112 A C 2.282 179.851 177.584 -0.025 0.000 1.188 112 A CA 2.247 54.273 52.037 -0.019 0.000 0.631 112 A CB -1.234 17.752 19.000 -0.023 0.000 0.822 112 A HN 0.536 nan 8.150 nan 0.000 0.447 113 L N -0.271 120.938 121.223 -0.024 0.000 2.012 113 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 113 L C 2.696 179.545 176.870 -0.035 0.000 1.073 113 L CA 2.339 57.160 54.840 -0.031 0.000 0.748 113 L CB -0.985 41.064 42.059 -0.018 0.000 0.891 113 L HN 0.378 nan 8.230 nan 0.000 0.431 114 A N -0.399 122.410 122.820 -0.018 0.000 1.865 114 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 114 A C 2.279 179.849 177.584 -0.022 0.000 1.191 114 A CA 2.271 54.301 52.037 -0.012 0.000 0.623 114 A CB -0.998 18.001 19.000 -0.000 0.000 0.826 114 A HN 0.521 nan 8.150 nan 0.000 0.444 115 L N -1.307 119.903 121.223 -0.021 0.000 2.056 115 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 115 L C 2.578 179.417 176.870 -0.052 0.000 1.078 115 L CA 1.057 55.883 54.840 -0.023 0.000 0.749 115 L CB -0.546 41.512 42.059 -0.002 0.000 0.901 115 L HN 0.466 nan 8.230 nan 0.000 0.433 116 L N 0.280 121.462 121.223 -0.067 0.000 2.046 116 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 116 L C 2.768 179.517 176.870 -0.201 0.000 1.077 116 L CA 1.653 56.424 54.840 -0.115 0.000 0.747 116 L CB -0.604 41.393 42.059 -0.104 0.000 0.896 116 L HN 0.123 nan 8.230 nan 0.000 0.432 117 R N -0.269 120.115 120.500 -0.194 0.000 2.091 117 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 117 R C 2.095 178.279 176.300 -0.194 0.000 1.136 117 R CA 2.046 57.984 56.100 -0.272 0.000 0.959 117 R CB -0.304 29.936 30.300 -0.100 0.000 0.856 117 R HN 0.571 nan 8.270 nan 0.000 0.437 118 E N -0.262 119.885 120.200 -0.088 0.000 2.118 118 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 118 E C 2.019 178.571 176.600 -0.079 0.000 0.992 118 E CA 1.504 57.880 56.400 -0.040 0.000 0.804 118 E CB 0.006 29.700 29.700 -0.011 0.000 0.741 118 E HN 0.195 nan 8.360 nan 0.000 0.458 119 V N 1.563 121.396 119.914 -0.135 0.000 2.307 119 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 119 V C 2.269 178.256 176.094 -0.179 0.000 1.045 119 V CA 1.150 63.350 62.300 -0.166 0.000 1.024 119 V CB -0.329 31.397 31.823 -0.161 0.000 0.651 119 V HN 0.316 nan 8.190 nan 0.000 0.449 120 L N -0.183 120.873 121.223 -0.278 0.000 2.083 120 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 120 L C 2.674 179.474 176.870 -0.118 0.000 1.083 120 L CA 1.848 56.466 54.840 -0.369 0.000 0.752 120 L CB -1.143 40.351 42.059 -0.941 0.000 0.899 120 L HN 0.357 nan 8.230 nan 0.000 0.433 121 R N -0.500 119.986 120.500 -0.024 0.000 2.096 121 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 121 R C 1.986 178.370 176.300 0.140 0.000 1.127 121 R CA 1.014 57.228 56.100 0.191 0.000 0.968 121 R CB 0.073 30.471 30.300 0.163 0.000 0.861 121 R HN 0.415 nan 8.270 nan 0.000 0.440 122 E N 0.111 120.359 120.200 0.079 0.000 2.086 122 E HA -0.026 4.323 4.350 -0.001 0.000 0.190 122 E C 1.935 178.579 176.600 0.073 0.000 0.975 122 E CA 0.997 57.467 56.400 0.116 0.000 0.813 122 E CB -0.187 29.560 29.700 0.079 0.000 0.768 122 E HN 0.270 nan 8.360 nan 0.000 0.457 123 A N 1.507 124.327 122.820 0.001 0.000 1.873 123 A HA -0.212 4.108 4.320 -0.001 0.000 0.215 123 A C 2.200 179.808 177.584 0.041 0.000 1.186 123 A CA 1.859 53.892 52.037 -0.007 0.000 0.616 123 A CB -0.522 18.437 19.000 -0.068 0.000 0.823 123 A HN 0.233 nan 8.150 nan 0.000 0.442 124 E N 0.265 120.512 120.200 0.079 0.000 2.033 124 E HA -0.164 4.186 4.350 -0.001 0.000 0.199 124 E C -0.656 175.996 176.600 0.086 0.000 1.011 124 E CA 2.163 58.634 56.400 0.119 0.000 0.815 124 E CB -0.767 29.082 29.700 0.248 0.000 0.755 124 E HN 0.495 nan 8.360 nan 0.000 0.451 125 P HA -0.086 nan 4.420 nan 0.000 0.226 125 P C 0.477 177.806 177.300 0.048 0.000 1.153 125 P CA 1.148 64.283 63.100 0.059 0.000 0.777 125 P CB 0.055 31.792 31.700 0.062 0.000 0.794 126 R N -1.001 119.533 120.500 0.056 0.000 2.317 126 R HA 0.268 4.608 4.340 -0.001 0.000 0.208 126 R C 1.138 177.453 176.300 0.026 0.000 0.914 126 R CA 0.549 56.674 56.100 0.042 0.000 1.060 126 R CB -0.298 30.038 30.300 0.060 0.000 1.015 126 R HN 0.131 nan 8.270 nan 0.000 0.498 127 G N 1.120 109.942 108.800 0.036 0.000 2.198 127 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 127 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 127 G C -0.049 174.885 174.900 0.056 0.000 1.025 127 G CA 0.091 45.215 45.100 0.039 0.000 0.769 127 G HN 0.142 nan 8.290 nan 0.000 0.507 128 V N 0.847 120.793 119.914 0.055 0.000 2.385 128 V HA 0.552 4.671 4.120 -0.001 0.000 0.269 128 V C 0.485 176.625 176.094 0.077 0.000 1.043 128 V CA -0.816 61.527 62.300 0.070 0.000 0.906 128 V CB 1.086 32.928 31.823 0.032 0.000 0.995 128 V HN 0.360 nan 8.190 nan 0.000 0.467 129 F N 5.989 125.910 119.950 -0.049 0.000 2.412 129 F HA 0.525 5.051 4.527 -0.001 0.000 0.348 129 F C 0.042 175.762 175.800 -0.133 0.000 1.102 129 F CA -0.086 57.829 58.000 -0.142 0.000 1.196 129 F CB 1.101 39.920 39.000 -0.301 0.000 1.144 129 F HN 0.252 nan 8.300 nan 0.000 0.541 130 V N 6.931 126.311 119.914 -0.890 0.000 2.350 130 V HA 0.386 4.505 4.120 -0.001 0.000 0.285 130 V C -0.385 175.304 176.094 -0.674 0.000 1.014 130 V CA -0.845 61.139 62.300 -0.527 0.000 0.831 130 V CB 1.253 32.887 31.823 -0.314 0.000 1.000 130 V HN 0.649 nan 8.190 nan 0.000 0.433 131 R N 4.779 125.145 120.500 -0.224 0.000 2.254 131 R HA 0.518 4.858 4.340 -0.001 0.000 0.318 131 R C -0.752 175.584 176.300 0.060 0.000 1.031 131 R CA -0.284 55.821 56.100 0.009 0.000 0.905 131 R CB 0.668 31.206 30.300 0.397 0.000 1.050 131 R HN 0.709 nan 8.270 nan 0.000 0.456 132 L N 4.772 126.011 121.223 0.027 0.000 2.312 132 L HA 0.260 4.599 4.340 -0.001 0.000 0.287 132 L C -0.291 176.628 176.870 0.081 0.000 1.091 132 L CA -0.642 54.223 54.840 0.043 0.000 0.846 132 L CB 0.685 42.754 42.059 0.015 0.000 1.219 132 L HN 0.545 nan 8.230 nan 0.000 0.439 133 D N 3.060 123.538 120.400 0.129 0.000 2.443 133 D HA 0.124 4.764 4.640 -0.001 0.000 0.239 133 D C 0.062 176.427 176.300 0.108 0.000 1.136 133 D CA 0.143 54.235 54.000 0.153 0.000 0.879 133 D CB 1.017 41.943 40.800 0.210 0.000 1.195 133 D HN 0.227 nan 8.370 nan 0.000 0.443 134 M N 2.348 122.013 119.600 0.108 0.000 2.146 134 M HA 0.152 4.632 4.480 -0.001 0.000 0.357 134 M C 0.295 176.670 176.300 0.125 0.000 1.261 134 M CA 0.127 55.477 55.300 0.083 0.000 1.106 134 M CB 0.574 33.216 32.600 0.070 0.000 1.612 134 M HN 0.275 nan 8.290 nan 0.000 0.470 135 E N 1.449 121.648 120.200 -0.002 0.000 4.138 135 E HA 0.221 4.571 4.350 -0.001 0.000 0.369 135 E C -0.581 175.695 176.600 -0.541 0.000 0.995 135 E CA -0.716 55.553 56.400 -0.217 0.000 2.264 135 E CB 0.281 29.878 29.700 -0.173 0.000 1.876 135 E HN 0.737 nan 8.360 nan 0.000 0.697 136 D N -0.221 119.691 120.400 -0.813 0.000 2.387 136 D HA -0.034 4.606 4.640 -0.001 0.000 0.251 136 D C 0.880 177.017 176.300 -0.271 0.000 1.141 136 D CA -0.103 53.500 54.000 -0.662 0.000 0.987 136 D CB 1.010 41.401 40.800 -0.682 0.000 1.116 136 D HN 0.337 nan 8.370 nan 0.000 0.491 137 S N -0.547 115.044 115.700 -0.181 0.000 2.402 137 S HA -0.131 4.339 4.470 -0.001 0.000 0.233 137 S C -0.963 173.576 174.600 -0.101 0.000 1.030 137 S CA 0.755 58.883 58.200 -0.121 0.000 1.003 137 S CB -1.543 61.578 63.200 -0.133 0.000 0.813 137 S HN 0.441 nan 8.310 nan 0.000 0.477 138 P HA 0.097 nan 4.420 nan 0.000 0.230 138 P C 0.983 178.237 177.300 -0.075 0.000 1.158 138 P CA 0.745 63.798 63.100 -0.079 0.000 0.769 138 P CB -0.057 31.597 31.700 -0.076 0.000 0.807 139 R N -1.534 118.910 120.500 -0.095 0.000 2.362 139 R HA 0.134 4.474 4.340 -0.001 0.000 0.227 139 R C 1.643 177.906 176.300 -0.060 0.000 0.905 139 R CA -0.026 56.026 56.100 -0.080 0.000 1.067 139 R CB -0.175 30.065 30.300 -0.100 0.000 1.078 139 R HN 0.033 nan 8.270 nan 0.000 0.516 140 V N 1.523 121.402 119.914 -0.057 0.000 2.295 140 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 140 V C 2.115 178.192 176.094 -0.028 0.000 1.049 140 V CA 1.800 64.078 62.300 -0.037 0.000 1.024 140 V CB -0.279 31.527 31.823 -0.029 0.000 0.648 140 V HN 0.285 nan 8.190 nan 0.000 0.447 141 E N 0.544 120.728 120.200 -0.026 0.000 2.058 141 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 141 E C 2.371 178.962 176.600 -0.016 0.000 0.997 141 E CA 1.653 58.042 56.400 -0.018 0.000 0.801 141 E CB -0.568 29.122 29.700 -0.016 0.000 0.746 141 E HN 0.584 nan 8.360 nan 0.000 0.450 142 A N 1.019 123.828 122.820 -0.019 0.000 1.933 142 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 142 A C 2.448 180.026 177.584 -0.010 0.000 1.175 142 A CA 1.989 54.017 52.037 -0.016 0.000 0.628 142 A CB -0.823 18.164 19.000 -0.021 0.000 0.814 142 A HN 0.236 nan 8.150 nan 0.000 0.444 143 T N 0.489 115.035 114.554 -0.013 0.000 2.746 143 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 143 T C 1.788 176.500 174.700 0.021 0.000 1.039 143 T CA 1.492 63.591 62.100 -0.002 0.000 1.142 143 T CB -0.342 68.518 68.868 -0.014 0.000 0.866 143 T HN 0.380 nan 8.240 nan 0.000 0.444 144 L N 0.222 121.448 121.223 0.005 0.000 2.109 144 L HA 0.039 4.379 4.340 -0.001 0.000 0.207 144 L C 2.841 179.726 176.870 0.025 0.000 1.086 144 L CA 1.047 55.897 54.840 0.017 0.000 0.760 144 L CB -0.445 41.602 42.059 -0.020 0.000 0.910 144 L HN 0.114 nan 8.230 nan 0.000 0.437 145 R N 0.164 120.664 120.500 0.001 0.000 2.083 145 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 145 R C 2.207 178.503 176.300 -0.007 0.000 1.137 145 R CA 1.578 57.674 56.100 -0.008 0.000 0.951 145 R CB -0.137 30.160 30.300 -0.005 0.000 0.851 145 R HN 0.144 nan 8.270 nan 0.000 0.434 146 L N -0.648 120.580 121.223 0.008 0.000 2.109 146 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 146 L C 2.051 178.922 176.870 0.002 0.000 1.086 146 L CA 1.442 56.282 54.840 -0.000 0.000 0.760 146 L CB -0.948 41.109 42.059 -0.002 0.000 0.910 146 L HN 0.224 nan 8.230 nan 0.000 0.437 147 Y N 0.642 120.894 120.300 -0.080 0.000 2.128 147 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 147 Y C 2.725 178.565 175.900 -0.100 0.000 1.154 147 Y CA 1.730 59.776 58.100 -0.091 0.000 1.149 147 Y CB -0.144 38.252 38.460 -0.108 0.000 0.976 147 Y HN 0.039 nan 8.280 nan 0.000 0.505 148 R N -0.064 120.278 120.500 -0.263 0.000 2.081 148 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 148 R C 2.549 178.768 176.300 -0.135 0.000 1.131 148 R CA 1.111 56.982 56.100 -0.382 0.000 0.960 148 R CB -0.705 29.389 30.300 -0.343 0.000 0.856 148 R HN 0.472 nan 8.270 nan 0.000 0.436 149 A N 1.328 124.104 122.820 -0.073 0.000 1.883 149 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 149 A C 2.185 179.776 177.584 0.012 0.000 1.186 149 A CA 1.246 53.278 52.037 -0.008 0.000 0.624 149 A CB -0.550 18.450 19.000 -0.001 0.000 0.822 149 A HN 0.179 nan 8.150 nan 0.000 0.444 150 L N -1.278 119.928 121.223 -0.027 0.000 2.056 150 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 150 L C 2.843 179.786 176.870 0.122 0.000 1.078 150 L CA 0.808 55.697 54.840 0.081 0.000 0.749 150 L CB -0.504 41.520 42.059 -0.058 0.000 0.901 150 L HN 0.261 nan 8.230 nan 0.000 0.433 151 R N 0.747 121.183 120.500 -0.106 0.000 2.096 151 R HA -0.190 4.149 4.340 -0.001 0.000 0.240 151 R C 1.940 178.257 176.300 0.028 0.000 1.139 151 R CA 1.452 57.515 56.100 -0.062 0.000 0.952 151 R CB -0.754 29.474 30.300 -0.120 0.000 0.854 151 R HN 0.516 nan 8.270 nan 0.000 0.436 152 E N 0.384 120.618 120.200 0.057 0.000 2.347 152 E HA -0.106 4.243 4.350 -0.001 0.000 0.196 152 E C 1.193 177.797 176.600 0.008 0.000 1.008 152 E CA 0.472 56.898 56.400 0.044 0.000 0.852 152 E CB 0.068 29.813 29.700 0.074 0.000 0.783 152 E HN 0.495 nan 8.360 nan 0.000 0.505 153 E N -0.576 119.639 120.200 0.025 0.000 2.479 153 E HA 0.072 4.421 4.350 -0.001 0.000 0.193 153 E C 0.962 177.432 176.600 -0.217 0.000 1.049 153 E CA 0.303 56.687 56.400 -0.027 0.000 0.870 153 E CB 0.759 30.523 29.700 0.105 0.000 0.944 153 E HN 0.338 nan 8.360 nan 0.000 0.492 154 G N 0.966 109.653 108.800 -0.188 0.000 2.192 154 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.193 154 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.193 154 G C -0.067 174.656 174.900 -0.296 0.000 0.999 154 G CA -0.656 44.284 45.100 -0.267 0.000 0.659 154 G HN 0.129 nan 8.290 nan 0.000 0.503 155 F N 1.985 121.909 119.950 -0.044 0.000 2.443 155 F HA 0.492 5.019 4.527 -0.001 0.000 0.353 155 F C 1.619 177.396 175.800 -0.039 0.000 1.101 155 F CA 0.576 58.548 58.000 -0.047 0.000 1.226 155 F CB 1.748 40.708 39.000 -0.066 0.000 1.140 155 F HN 0.158 nan 8.300 nan 0.000 0.557 156 S N -0.035 115.759 115.700 0.156 0.000 2.589 156 S HA 0.049 4.518 4.470 -0.001 0.000 0.235 156 S C 0.805 175.490 174.600 0.142 0.000 1.051 156 S CA -0.310 57.965 58.200 0.124 0.000 0.978 156 S CB 0.075 63.327 63.200 0.087 0.000 0.929 156 S HN 0.533 nan 8.310 nan 0.000 0.523 157 Q N 2.046 121.914 119.800 0.112 0.000 2.404 157 Q HA 0.412 4.752 4.340 -0.001 0.000 0.272 157 Q C -0.568 175.240 176.000 -0.321 0.000 0.939 157 Q CA 0.072 55.906 55.803 0.053 0.000 0.945 157 Q CB -0.024 28.748 28.738 0.057 0.000 1.195 157 Q HN 0.457 nan 8.270 nan 0.000 0.415 158 V N -1.272 118.484 119.914 -0.263 0.000 2.888 158 V HA 0.907 5.027 4.120 -0.001 0.000 0.309 158 V C -0.680 175.355 176.094 -0.098 0.000 1.114 158 V CA -0.544 61.522 62.300 -0.389 0.000 0.940 158 V CB 2.176 33.909 31.823 -0.149 0.000 1.021 158 V HN 0.383 nan 8.190 nan 0.000 0.426 159 G N 4.628 113.310 108.800 -0.196 0.000 2.680 159 G HA2 0.771 4.731 3.960 -0.001 0.000 0.290 159 G HA3 0.771 4.731 3.960 -0.001 0.000 0.290 159 G C -1.333 173.530 174.900 -0.061 0.000 1.355 159 G CA -0.466 44.691 45.100 0.095 0.000 0.903 159 G HN 1.207 nan 8.290 nan 0.000 0.474 160 I N -2.336 118.125 120.570 -0.182 0.000 3.023 160 I HA 0.864 5.034 4.170 -0.001 0.000 0.312 160 I C -0.716 175.360 176.117 -0.068 0.000 1.056 160 I CA -1.440 59.731 61.300 -0.215 0.000 1.033 160 I CB 2.232 39.947 38.000 -0.475 0.000 1.233 160 I HN 0.262 nan 8.210 nan 0.000 0.462 161 V N 3.613 123.502 119.914 -0.041 0.000 2.540 161 V HA 0.523 4.642 4.120 -0.001 0.000 0.302 161 V C -0.262 175.820 176.094 -0.020 0.000 1.035 161 V CA -0.486 61.817 62.300 0.004 0.000 0.873 161 V CB 1.585 33.442 31.823 0.057 0.000 0.992 161 V HN 0.527 nan 8.190 nan 0.000 0.428 162 L N 4.249 125.455 121.223 -0.027 0.000 2.346 162 L HA 0.601 4.940 4.340 -0.001 0.000 0.274 162 L C -0.466 176.407 176.870 0.005 0.000 1.007 162 L CA -0.618 54.213 54.840 -0.015 0.000 0.818 162 L CB 2.225 44.260 42.059 -0.040 0.000 1.284 162 L HN 0.614 nan 8.230 nan 0.000 0.424 163 Q N 0.408 120.244 119.800 0.061 0.000 2.325 163 Q HA 0.174 4.514 4.340 -0.001 0.000 0.262 163 Q C 0.785 176.883 176.000 0.164 0.000 0.968 163 Q CA -0.333 55.517 55.803 0.079 0.000 0.877 163 Q CB 1.999 30.839 28.738 0.170 0.000 1.253 163 Q HN 0.743 nan 8.270 nan 0.000 0.448 164 S N 2.269 118.050 115.700 0.136 0.000 2.447 164 S HA -0.177 4.293 4.470 -0.001 0.000 0.233 164 S C 1.622 176.475 174.600 0.421 0.000 1.006 164 S CA 0.835 59.168 58.200 0.222 0.000 0.957 164 S CB -0.205 63.114 63.200 0.198 0.000 0.773 164 S HN 0.789 nan 8.310 nan 0.000 0.507 165 Y N 0.982 121.413 120.300 0.218 0.000 2.571 165 Y HA 0.450 5.000 4.550 -0.001 0.000 0.294 165 Y C 0.295 176.259 175.900 0.108 0.000 1.141 165 Y CA -1.489 56.773 58.100 0.271 0.000 1.308 165 Y CB -1.289 37.255 38.460 0.139 0.000 1.002 165 Y HN 0.139 nan 8.280 nan 0.000 0.551 166 L N 1.197 122.599 121.223 0.297 0.000 2.305 166 L HA 0.149 4.489 4.340 -0.001 0.000 0.281 166 L C 0.789 177.579 176.870 -0.134 0.000 1.085 166 L CA -0.816 53.949 54.840 -0.126 0.000 0.813 166 L CB 0.307 42.361 42.059 -0.008 0.000 1.157 166 L HN 0.052 nan 8.230 nan 0.000 0.436 167 Y N 2.345 122.457 120.300 -0.313 0.000 2.256 167 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 167 Y C 2.134 177.989 175.900 -0.075 0.000 1.155 167 Y CA 1.450 59.373 58.100 -0.295 0.000 1.203 167 Y CB -0.724 37.538 38.460 -0.329 0.000 0.980 167 Y HN 0.621 nan 8.280 nan 0.000 0.530 168 R N -0.907 119.642 120.500 0.081 0.000 2.276 168 R HA -0.015 4.325 4.340 -0.001 0.000 0.203 168 R C 1.436 177.780 176.300 0.073 0.000 1.017 168 R CA 1.309 57.449 56.100 0.067 0.000 1.010 168 R CB -0.935 29.384 30.300 0.030 0.000 0.900 168 R HN 0.064 nan 8.270 nan 0.000 0.469 169 T N 1.408 116.020 114.554 0.097 0.000 2.821 169 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 169 T C 1.499 176.246 174.700 0.078 0.000 1.046 169 T CA 1.655 63.807 62.100 0.087 0.000 1.139 169 T CB -0.069 68.867 68.868 0.114 0.000 0.871 169 T HN 0.521 nan 8.240 nan 0.000 0.454 170 E N 1.200 121.470 120.200 0.115 0.000 2.051 170 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 170 E C 2.203 178.843 176.600 0.068 0.000 0.991 170 E CA 1.314 57.772 56.400 0.095 0.000 0.799 170 E CB -0.082 29.718 29.700 0.167 0.000 0.748 170 E HN 0.385 nan 8.360 nan 0.000 0.449 171 K N 0.357 120.801 120.400 0.073 0.000 2.063 171 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 171 K C 1.683 178.310 176.600 0.044 0.000 1.048 171 K CA 2.015 58.335 56.287 0.056 0.000 0.928 171 K CB -0.009 32.522 32.500 0.052 0.000 0.713 171 K HN 0.140 nan 8.250 nan 0.000 0.442 172 D N 0.655 121.077 120.400 0.037 0.000 2.097 172 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 172 D C 1.870 178.182 176.300 0.019 0.000 0.989 172 D CA 0.919 54.932 54.000 0.022 0.000 0.827 172 D CB -0.298 40.508 40.800 0.010 0.000 0.966 172 D HN 0.162 nan 8.370 nan 0.000 0.456 173 L N 0.834 122.066 121.223 0.015 0.000 1.990 173 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 173 L C 2.051 178.940 176.870 0.032 0.000 1.072 173 L CA 1.522 56.366 54.840 0.007 0.000 0.755 173 L CB -0.591 41.459 42.059 -0.015 0.000 0.889 173 L HN 0.006 nan 8.230 nan 0.000 0.432 174 L N -0.698 120.548 121.223 0.038 0.000 2.093 174 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 174 L C 2.304 179.215 176.870 0.069 0.000 1.085 174 L CA 1.443 56.313 54.840 0.049 0.000 0.755 174 L CB -1.771 40.316 42.059 0.047 0.000 0.904 174 L HN 0.314 nan 8.230 nan 0.000 0.435 175 D N -0.229 120.214 120.400 0.071 0.000 2.144 175 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 175 D C 2.118 178.509 176.300 0.151 0.000 0.984 175 D CA 0.834 54.890 54.000 0.093 0.000 0.834 175 D CB 0.060 40.902 40.800 0.070 0.000 0.955 175 D HN 0.110 nan 8.370 nan 0.000 0.465 176 L N 0.507 121.812 121.223 0.137 0.000 2.554 176 L HA 0.079 4.419 4.340 -0.001 0.000 0.226 176 L C 2.058 179.101 176.870 0.289 0.000 1.137 176 L CA 0.481 55.451 54.840 0.217 0.000 0.863 176 L CB -0.570 41.545 42.059 0.093 0.000 0.985 176 L HN 0.078 nan 8.230 nan 0.000 0.451 177 L N 0.183 121.513 121.223 0.179 0.000 2.021 177 L HA -0.235 4.104 4.340 -0.001 0.000 0.215 177 L C -0.125 176.824 176.870 0.132 0.000 1.074 177 L CA 1.614 56.534 54.840 0.133 0.000 0.760 177 L CB -1.713 40.396 42.059 0.083 0.000 0.889 177 L HN 0.256 nan 8.230 nan 0.000 0.433 178 P HA -0.192 nan 4.420 nan 0.000 0.221 178 P C 0.959 178.188 177.300 -0.117 0.000 1.145 178 P CA 1.394 64.479 63.100 -0.025 0.000 0.795 178 P CB -0.074 31.570 31.700 -0.095 0.000 0.775 179 Y N -0.827 119.527 120.300 0.091 0.000 2.561 179 Y HA 0.040 4.589 4.550 -0.001 0.000 0.291 179 Y C 0.776 176.755 175.900 0.132 0.000 1.141 179 Y CA 0.072 58.245 58.100 0.121 0.000 1.303 179 Y CB -0.272 38.321 38.460 0.222 0.000 1.015 179 Y HN -0.242 nan 8.280 nan 0.000 0.547 180 R N -0.583 120.040 120.500 0.206 0.000 3.158 180 R HA -0.164 4.176 4.340 -0.001 0.000 0.244 180 R C -2.898 173.528 176.300 0.210 0.000 0.900 180 R CA 0.215 56.412 56.100 0.163 0.000 0.618 180 R CB -2.559 27.809 30.300 0.112 0.000 1.061 180 R HN 0.309 nan 8.270 nan 0.000 0.471 181 P HA 0.044 nan 4.420 nan 0.000 0.275 181 P C -0.037 177.357 177.300 0.156 0.000 1.228 181 P CA -0.307 62.935 63.100 0.237 0.000 0.786 181 P CB 0.682 32.438 31.700 0.093 0.000 0.927 182 N N 2.450 121.260 118.700 0.184 0.000 2.430 182 N HA 0.160 4.899 4.740 -0.001 0.000 0.265 182 N C -1.129 174.446 175.510 0.109 0.000 1.100 182 N CA -0.190 52.958 53.050 0.163 0.000 0.961 182 N CB -0.059 38.526 38.487 0.164 0.000 1.075 182 N HN 0.299 nan 8.380 nan 0.000 0.478 183 L N 3.771 125.036 121.223 0.069 0.000 2.341 183 L HA 0.489 4.829 4.340 -0.001 0.000 0.278 183 L C -0.174 176.687 176.870 -0.016 0.000 1.005 183 L CA -0.691 54.143 54.840 -0.010 0.000 0.818 183 L CB 1.277 43.295 42.059 -0.069 0.000 1.259 183 L HN 0.484 nan 8.230 nan 0.000 0.418 184 R N 4.565 125.075 120.500 0.017 0.000 2.265 184 R HA 0.527 4.866 4.340 -0.001 0.000 0.319 184 R C -1.573 174.702 176.300 -0.042 0.000 1.006 184 R CA -0.732 55.379 56.100 0.018 0.000 0.880 184 R CB 1.089 31.466 30.300 0.130 0.000 1.077 184 R HN 0.709 nan 8.270 nan 0.000 0.454 185 L N 6.532 127.699 121.223 -0.093 0.000 2.296 185 L HA 0.419 4.759 4.340 -0.001 0.000 0.286 185 L C -0.903 175.992 176.870 0.042 0.000 1.023 185 L CA -0.483 54.276 54.840 -0.135 0.000 0.812 185 L CB 1.685 43.539 42.059 -0.343 0.000 1.223 185 L HN 0.491 nan 8.230 nan 0.000 0.421 186 V N 1.959 121.919 119.914 0.077 0.000 3.074 186 V HA 0.596 4.716 4.120 -0.001 0.000 0.314 186 V C 0.776 176.993 176.094 0.206 0.000 1.117 186 V CA -0.747 61.666 62.300 0.189 0.000 1.014 186 V CB 1.771 33.603 31.823 0.016 0.000 1.057 186 V HN 0.759 nan 8.190 nan 0.000 0.438 187 K N 1.649 122.125 120.400 0.127 0.000 2.062 187 K HA 0.426 4.745 4.320 -0.001 0.000 0.205 187 K C 0.845 177.169 176.600 -0.460 0.000 1.051 187 K CA 1.210 57.480 56.287 -0.028 0.000 0.941 187 K CB -0.170 32.270 32.500 -0.101 0.000 0.719 187 K HN 1.515 nan 8.250 nan 0.000 0.440 188 G N -0.472 108.006 108.800 -0.538 0.000 2.764 188 G HA2 0.126 4.086 3.960 -0.001 0.000 0.678 188 G HA3 0.126 4.086 3.960 -0.001 0.000 0.678 188 G C -0.188 174.353 174.900 -0.597 0.000 1.341 188 G CA -0.439 44.117 45.100 -0.907 0.000 0.836 188 G HN 0.134 nan 8.290 nan 0.000 0.632 189 A N 0.977 123.627 122.820 -0.284 0.000 2.252 189 A HA 0.646 4.966 4.320 -0.001 0.000 0.213 189 A C 0.595 177.968 177.584 -0.352 0.000 1.188 189 A CA 0.657 52.487 52.037 -0.345 0.000 0.863 189 A CB 0.117 18.820 19.000 -0.494 0.000 0.893 189 A HN 0.835 nan 8.150 nan 0.000 0.495 190 Y N -0.275 120.148 120.300 0.206 0.000 2.432 190 Y HA 0.543 5.093 4.550 -0.001 0.000 0.322 190 Y C 0.688 176.691 175.900 0.172 0.000 1.246 190 Y CA -0.811 57.394 58.100 0.175 0.000 1.268 190 Y CB 0.729 39.278 38.460 0.148 0.000 1.276 190 Y HN -0.017 nan 8.280 nan 0.000 0.499 191 R N 2.008 122.642 120.500 0.223 0.000 2.220 191 R HA 0.204 4.544 4.340 -0.001 0.000 0.340 191 R C -0.871 175.443 176.300 0.023 0.000 1.076 191 R CA -0.284 55.871 56.100 0.092 0.000 0.920 191 R CB 0.227 30.555 30.300 0.046 0.000 1.062 191 R HN 0.524 nan 8.270 nan 0.000 0.469 192 E N 3.979 124.133 120.200 -0.077 0.000 2.212 192 E HA 0.329 4.678 4.350 -0.001 0.000 0.268 192 E C -2.104 174.395 176.600 -0.169 0.000 0.902 192 E CA -2.070 54.219 56.400 -0.184 0.000 0.779 192 E CB 1.697 31.142 29.700 -0.425 0.000 1.172 192 E HN 0.368 nan 8.360 nan 0.000 0.409 193 P HA 0.141 nan 4.420 nan 0.000 0.272 193 P C 0.523 177.764 177.300 -0.099 0.000 1.230 193 P CA -0.295 62.753 63.100 -0.086 0.000 0.788 193 P CB 1.247 32.920 31.700 -0.045 0.000 0.949 194 K N 0.356 120.741 120.400 -0.024 0.000 2.228 194 K HA -0.219 4.101 4.320 -0.001 0.000 0.205 194 K C 1.502 178.153 176.600 0.085 0.000 1.045 194 K CA 1.709 58.015 56.287 0.032 0.000 0.931 194 K CB 0.003 32.559 32.500 0.093 0.000 0.727 194 K HN 0.407 nan 8.250 nan 0.000 0.458 195 E N -0.807 119.427 120.200 0.056 0.000 2.274 195 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 195 E C 1.552 178.241 176.600 0.149 0.000 0.996 195 E CA 1.029 57.494 56.400 0.108 0.000 0.840 195 E CB 0.395 30.121 29.700 0.044 0.000 0.772 195 E HN 0.334 nan 8.360 nan 0.000 0.491 196 V N -4.329 115.535 119.914 -0.082 0.000 3.612 196 V HA 0.603 4.722 4.120 -0.001 0.000 0.268 196 V C 0.535 176.131 176.094 -0.831 0.000 1.365 196 V CA 0.141 62.295 62.300 -0.243 0.000 1.044 196 V CB 0.468 32.179 31.823 -0.188 0.000 0.820 196 V HN 0.032 nan 8.190 nan 0.000 0.444 197 A N -0.053 122.162 122.820 -1.009 0.000 2.486 197 A HA 0.804 5.124 4.320 -0.001 0.000 0.300 197 A C -0.989 176.077 177.584 -0.864 0.000 1.048 197 A CA -0.608 50.786 52.037 -1.070 0.000 0.696 197 A CB 0.918 19.441 19.000 -0.796 0.000 1.278 197 A HN 0.220 nan 8.150 nan 0.000 0.405 198 F N 1.811 121.480 119.950 -0.469 0.000 2.578 198 F HA 0.265 4.791 4.527 -0.001 0.000 0.381 198 F C -1.319 174.474 175.800 -0.012 0.000 1.069 198 F CA -0.674 57.306 58.000 -0.034 0.000 1.231 198 F CB 0.440 39.495 39.000 0.092 0.000 1.086 198 F HN 0.411 nan 8.300 nan 0.000 0.564 199 P HA -0.053 nan 4.420 nan 0.000 0.240 199 P C -0.215 177.163 177.300 0.130 0.000 1.190 199 P CA 0.605 63.778 63.100 0.123 0.000 0.781 199 P CB 0.235 32.000 31.700 0.109 0.000 0.931 200 D N 0.107 120.609 120.400 0.170 0.000 2.274 200 D HA 0.087 4.726 4.640 -0.001 0.000 0.239 200 D C 0.968 177.313 176.300 0.074 0.000 1.104 200 D CA -0.363 53.702 54.000 0.108 0.000 0.840 200 D CB 1.018 41.884 40.800 0.109 0.000 1.100 200 D HN -0.200 nan 8.370 nan 0.000 0.477 201 K N 2.799 123.223 120.400 0.041 0.000 2.147 201 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 201 K C 1.723 178.309 176.600 -0.024 0.000 1.049 201 K CA 0.830 57.125 56.287 0.012 0.000 0.936 201 K CB 0.301 32.799 32.500 -0.003 0.000 0.722 201 K HN 0.355 nan 8.250 nan 0.000 0.446 202 R N 0.161 120.645 120.500 -0.027 0.000 2.096 202 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 202 R C 2.200 178.442 176.300 -0.097 0.000 1.127 202 R CA 1.098 57.167 56.100 -0.051 0.000 0.968 202 R CB -0.105 30.174 30.300 -0.035 0.000 0.861 202 R HN 0.179 nan 8.270 nan 0.000 0.440 203 L N -0.006 121.140 121.223 -0.129 0.000 2.131 203 L HA -0.066 4.273 4.340 -0.001 0.000 0.206 203 L C 2.219 178.791 176.870 -0.498 0.000 1.087 203 L CA 0.823 55.465 54.840 -0.331 0.000 0.767 203 L CB -0.287 41.576 42.059 -0.328 0.000 0.917 203 L HN 0.164 nan 8.230 nan 0.000 0.441 204 I N 0.264 120.691 120.570 -0.238 0.000 2.151 204 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 204 I C 2.046 178.137 176.117 -0.043 0.000 1.080 204 I CA 1.448 62.705 61.300 -0.072 0.000 1.339 204 I CB -0.424 37.630 38.000 0.090 0.000 1.039 204 I HN 0.287 nan 8.210 nan 0.000 0.409 205 D N 0.931 121.293 120.400 -0.062 0.000 2.144 205 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 205 D C 2.258 178.543 176.300 -0.025 0.000 0.978 205 D CA 1.473 55.443 54.000 -0.049 0.000 0.833 205 D CB -0.225 40.525 40.800 -0.083 0.000 0.961 205 D HN 0.348 nan 8.370 nan 0.000 0.470 206 A N 0.836 123.606 122.820 -0.084 0.000 1.877 206 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 206 A C 2.156 179.713 177.584 -0.044 0.000 1.186 206 A CA 1.845 53.832 52.037 -0.082 0.000 0.620 206 A CB -0.571 18.351 19.000 -0.130 0.000 0.822 206 A HN 0.140 nan 8.150 nan 0.000 0.443 207 E N -1.151 118.983 120.200 -0.110 0.000 2.085 207 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 207 E C 1.704 178.368 176.600 0.106 0.000 0.994 207 E CA 1.595 58.003 56.400 0.013 0.000 0.801 207 E CB -0.521 29.152 29.700 -0.045 0.000 0.743 207 E HN 0.671 nan 8.360 nan 0.000 0.453 208 Y N 0.445 120.735 120.300 -0.017 0.000 2.053 208 Y HA -0.271 4.278 4.550 -0.001 0.000 0.277 208 Y C 1.969 177.846 175.900 -0.037 0.000 1.159 208 Y CA 2.209 60.301 58.100 -0.013 0.000 1.125 208 Y CB -0.225 38.210 38.460 -0.042 0.000 0.969 208 Y HN 0.060 nan 8.280 nan 0.000 0.492 209 L N -1.023 120.302 121.223 0.169 0.000 2.046 209 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 209 L C 2.491 179.329 176.870 -0.054 0.000 1.077 209 L CA 1.738 56.583 54.840 0.009 0.000 0.747 209 L CB -0.821 41.216 42.059 -0.036 0.000 0.896 209 L HN 0.360 nan 8.230 nan 0.000 0.432 210 H N 0.385 119.401 119.070 -0.090 0.000 2.321 210 H HA -0.147 4.409 4.556 0.000 0.000 0.300 210 H C 2.114 177.396 175.328 -0.076 0.000 1.087 210 H CA 1.766 57.763 56.048 -0.085 0.000 1.319 210 H CB -0.167 29.567 29.762 -0.046 0.000 1.379 210 H HN 0.144 nan 8.280 nan 0.000 0.501 211 L N -0.441 120.635 121.223 -0.244 0.000 2.056 211 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 211 L C 2.891 179.636 176.870 -0.209 0.000 1.078 211 L CA 1.100 55.762 54.840 -0.296 0.000 0.749 211 L CB -0.825 41.129 42.059 -0.176 0.000 0.901 211 L HN 0.517 nan 8.230 nan 0.000 0.433 212 G N 0.155 108.858 108.800 -0.162 0.000 2.446 212 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 212 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 212 G C 1.690 176.574 174.900 -0.026 0.000 1.168 212 G CA 0.688 45.812 45.100 0.039 0.000 0.771 212 G HN 0.297 nan 8.290 nan 0.000 0.551 213 K N -0.588 119.686 120.400 -0.211 0.000 2.057 213 K HA 0.028 4.348 4.320 -0.001 0.000 0.207 213 K C 2.391 178.935 176.600 -0.093 0.000 1.049 213 K CA 0.697 56.810 56.287 -0.289 0.000 0.931 213 K CB -0.303 31.882 32.500 -0.525 0.000 0.714 213 K HN 0.195 nan 8.250 nan 0.000 0.440 214 L N 1.234 122.368 121.223 -0.148 0.000 2.012 214 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 214 L C 2.271 179.109 176.870 -0.053 0.000 1.073 214 L CA 1.868 56.639 54.840 -0.116 0.000 0.748 214 L CB -0.830 41.071 42.059 -0.263 0.000 0.891 214 L HN 0.151 nan 8.230 nan 0.000 0.431 215 A N -0.975 121.807 122.820 -0.064 0.000 1.902 215 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 215 A C 2.295 179.881 177.584 0.004 0.000 1.181 215 A CA 1.870 53.886 52.037 -0.034 0.000 0.623 215 A CB -0.817 18.143 19.000 -0.068 0.000 0.818 215 A HN 0.455 nan 8.150 nan 0.000 0.443 216 L N -0.278 120.968 121.223 0.038 0.000 2.017 216 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 216 L C 2.705 179.629 176.870 0.089 0.000 1.073 216 L CA 2.063 56.952 54.840 0.081 0.000 0.745 216 L CB -0.442 41.718 42.059 0.169 0.000 0.894 216 L HN 0.547 nan 8.230 nan 0.000 0.432 217 K N -0.032 120.431 120.400 0.105 0.000 2.209 217 K HA -0.193 4.127 4.320 -0.001 0.000 0.204 217 K C 1.667 178.302 176.600 0.058 0.000 1.048 217 K CA 1.254 57.595 56.287 0.091 0.000 0.940 217 K CB 0.049 32.612 32.500 0.105 0.000 0.729 217 K HN 0.231 nan 8.250 nan 0.000 0.451 218 E N -0.115 120.112 120.200 0.045 0.000 2.418 218 E HA -0.039 4.310 4.350 -0.001 0.000 0.197 218 E C 1.066 177.693 176.600 0.046 0.000 1.026 218 E CA 0.952 57.376 56.400 0.040 0.000 0.862 218 E CB 0.168 29.887 29.700 0.031 0.000 0.799 218 E HN 0.653 nan 8.360 nan 0.000 0.518 219 G N 1.106 109.936 108.800 0.050 0.000 2.141 219 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.242 219 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.242 219 G C 0.251 175.190 174.900 0.065 0.000 0.982 219 G CA 0.200 45.334 45.100 0.057 0.000 0.662 219 G HN 0.202 nan 8.290 nan 0.000 0.527 220 L N -0.104 121.150 121.223 0.052 0.000 2.426 220 L HA 0.376 4.716 4.340 -0.001 0.000 0.271 220 L C 0.998 177.900 176.870 0.053 0.000 1.169 220 L CA -1.004 53.873 54.840 0.062 0.000 0.836 220 L CB 0.542 42.621 42.059 0.033 0.000 1.112 220 L HN 0.220 nan 8.230 nan 0.000 0.465 221 Y N 2.910 123.207 120.300 -0.004 0.000 2.496 221 Y HA 0.306 4.856 4.550 -0.000 0.000 0.334 221 Y C -0.348 175.489 175.900 -0.106 0.000 1.080 221 Y CA -0.216 57.865 58.100 -0.033 0.000 1.355 221 Y CB 0.700 39.135 38.460 -0.041 0.000 1.193 221 Y HN 0.200 nan 8.280 nan 0.000 0.523 222 V N 5.898 125.536 119.914 -0.460 0.000 2.531 222 V HA 0.644 4.764 4.120 -0.001 0.000 0.301 222 V C -0.407 175.275 176.094 -0.687 0.000 1.034 222 V CA -0.992 60.995 62.300 -0.521 0.000 0.865 222 V CB 1.404 32.750 31.823 -0.795 0.000 0.995 222 V HN 0.906 nan 8.190 nan 0.000 0.424 223 A N 4.567 127.159 122.820 -0.380 0.000 2.252 223 A HA 0.789 5.108 4.320 -0.001 0.000 0.309 223 A C -0.709 176.678 177.584 -0.329 0.000 1.285 223 A CA -0.268 51.631 52.037 -0.229 0.000 0.900 223 A CB -0.101 18.949 19.000 0.084 0.000 1.157 223 A HN 0.626 nan 8.150 nan 0.000 0.536 224 F N 2.484 122.416 119.950 -0.030 0.000 2.462 224 F HA 0.406 4.933 4.527 -0.001 0.000 0.354 224 F C 1.082 176.937 175.800 0.091 0.000 1.192 224 F CA -0.326 57.717 58.000 0.071 0.000 1.173 224 F CB 0.690 39.736 39.000 0.076 0.000 1.402 224 F HN 0.619 nan 8.300 nan 0.000 0.595 225 A N 3.039 125.974 122.820 0.191 0.000 2.527 225 A HA 0.571 4.891 4.320 -0.001 0.000 0.313 225 A C 0.309 177.812 177.584 -0.134 0.000 1.410 225 A CA -0.049 51.982 52.037 -0.010 0.000 1.060 225 A CB 0.069 19.065 19.000 -0.007 0.000 1.137 225 A HN 0.607 nan 8.150 nan 0.000 0.542 226 T N 0.868 115.180 114.554 -0.404 0.000 2.957 226 T HA 0.438 4.787 4.350 -0.001 0.000 0.336 226 T C -0.231 174.003 174.700 -0.777 0.000 1.462 226 T CA -0.437 61.338 62.100 -0.541 0.000 1.073 226 T CB 0.742 69.339 68.868 -0.452 0.000 1.319 226 T HN 0.649 nan 8.240 nan 0.000 0.485 227 H N 0.716 119.617 119.070 -0.281 0.000 2.652 227 H HA 0.315 4.871 4.556 -0.001 0.000 0.274 227 H C 0.170 175.435 175.328 -0.104 0.000 1.021 227 H CA -0.487 55.467 56.048 -0.156 0.000 1.187 227 H CB 0.507 30.264 29.762 -0.009 0.000 1.505 227 H HN 0.387 nan 8.280 nan 0.000 0.530 228 D N 3.011 123.343 120.400 -0.114 0.000 2.363 228 D HA -0.026 4.613 4.640 -0.001 0.000 0.263 228 D C -1.405 174.825 176.300 -0.116 0.000 1.258 228 D CA -1.751 52.174 54.000 -0.125 0.000 0.907 228 D CB 1.409 42.072 40.800 -0.228 0.000 1.107 228 D HN 0.185 nan 8.370 nan 0.000 0.495 229 P HA -0.107 nan 4.420 nan 0.000 0.221 229 P C 1.423 178.669 177.300 -0.090 0.000 1.150 229 P CA 0.529 63.587 63.100 -0.070 0.000 0.800 229 P CB 0.419 32.095 31.700 -0.041 0.000 0.787 230 R N 0.223 120.669 120.500 -0.090 0.000 2.066 230 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 230 R C 2.375 178.611 176.300 -0.107 0.000 1.131 230 R CA 1.204 57.252 56.100 -0.087 0.000 0.955 230 R CB -0.637 29.614 30.300 -0.082 0.000 0.851 230 R HN 0.124 nan 8.270 nan 0.000 0.432 231 I N 0.506 120.989 120.570 -0.145 0.000 2.202 231 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 231 I C 2.256 178.285 176.117 -0.147 0.000 1.091 231 I CA 1.103 62.302 61.300 -0.168 0.000 1.368 231 I CB -0.167 37.662 38.000 -0.286 0.000 1.058 231 I HN 0.197 nan 8.210 nan 0.000 0.410 232 I N 0.891 121.362 120.570 -0.165 0.000 2.163 232 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 232 I C 2.800 178.808 176.117 -0.181 0.000 1.085 232 I CA 1.560 62.729 61.300 -0.218 0.000 1.347 232 I CB -0.498 37.294 38.000 -0.348 0.000 1.044 232 I HN 0.195 nan 8.210 nan 0.000 0.408 233 A N 0.312 123.052 122.820 -0.134 0.000 1.902 233 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 233 A C 2.224 179.784 177.584 -0.040 0.000 1.181 233 A CA 2.110 54.099 52.037 -0.080 0.000 0.623 233 A CB -0.571 18.392 19.000 -0.061 0.000 0.818 233 A HN 0.435 nan 8.150 nan 0.000 0.443 234 E N 0.316 120.484 120.200 -0.053 0.000 2.077 234 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 234 E C 1.780 178.368 176.600 -0.019 0.000 0.989 234 E CA 1.348 57.728 56.400 -0.034 0.000 0.800 234 E CB -0.470 29.192 29.700 -0.064 0.000 0.746 234 E HN 0.588 nan 8.360 nan 0.000 0.452 235 L N 0.074 121.255 121.223 -0.071 0.000 2.141 235 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 235 L C 2.454 179.347 176.870 0.039 0.000 1.094 235 L CA 1.251 56.023 54.840 -0.114 0.000 0.763 235 L CB -0.292 41.566 42.059 -0.335 0.000 0.908 235 L HN 0.080 nan 8.230 nan 0.000 0.437 236 K N -0.282 120.188 120.400 0.116 0.000 2.025 236 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 236 K C 2.267 178.968 176.600 0.168 0.000 1.049 236 K CA 1.112 57.517 56.287 0.196 0.000 0.933 236 K CB -0.193 32.367 32.500 0.100 0.000 0.714 236 K HN 0.169 nan 8.250 nan 0.000 0.438 237 R N 0.285 120.848 120.500 0.106 0.000 2.073 237 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 237 R C 2.308 178.665 176.300 0.095 0.000 1.134 237 R CA 1.570 57.725 56.100 0.092 0.000 0.952 237 R CB -0.362 29.979 30.300 0.068 0.000 0.850 237 R HN 0.244 nan 8.270 nan 0.000 0.433 238 Y N 1.644 121.927 120.300 -0.029 0.000 2.114 238 Y HA -0.237 4.313 4.550 -0.001 0.000 0.284 238 Y C 2.558 178.425 175.900 -0.055 0.000 1.143 238 Y CA 2.539 60.608 58.100 -0.052 0.000 1.135 238 Y CB -0.635 37.769 38.460 -0.094 0.000 0.980 238 Y HN 0.258 nan 8.280 nan 0.000 0.499 239 T N -1.840 112.685 114.554 -0.049 0.000 2.720 239 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 239 T C 1.764 176.446 174.700 -0.029 0.000 1.037 239 T CA 1.608 63.622 62.100 -0.142 0.000 1.144 239 T CB -0.675 68.009 68.868 -0.306 0.000 0.864 239 T HN 0.559 nan 8.240 nan 0.000 0.444 240 E N 1.749 121.987 120.200 0.065 0.000 2.038 240 E HA -0.083 4.266 4.350 -0.001 0.000 0.195 240 E C 2.455 179.048 176.600 -0.012 0.000 1.000 240 E CA 1.223 57.665 56.400 0.069 0.000 0.803 240 E CB -0.630 29.136 29.700 0.111 0.000 0.750 240 E HN 0.622 nan 8.360 nan 0.000 0.448 241 A N 0.407 123.191 122.820 -0.059 0.000 1.933 241 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 241 A C 2.004 179.497 177.584 -0.151 0.000 1.175 241 A CA 1.409 53.393 52.037 -0.088 0.000 0.628 241 A CB -0.257 18.695 19.000 -0.079 0.000 0.814 241 A HN 0.301 nan 8.150 nan 0.000 0.444 242 M N -1.010 118.424 119.600 -0.275 0.000 2.561 242 M HA 0.143 4.622 4.480 -0.001 0.000 0.238 242 M C 1.349 177.567 176.300 -0.137 0.000 1.131 242 M CA 0.575 55.707 55.300 -0.279 0.000 1.046 242 M CB -1.127 31.146 32.600 -0.545 0.000 1.532 242 M HN 0.693 nan 8.290 nan 0.000 0.497 243 G N 2.300 111.055 108.800 -0.076 0.000 2.305 243 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.287 243 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.287 243 G C 0.065 174.978 174.900 0.021 0.000 1.036 243 G CA -0.070 45.024 45.100 -0.010 0.000 0.887 243 G HN 0.512 nan 8.290 nan 0.000 0.505 244 I N 1.277 121.867 120.570 0.033 0.000 2.452 244 I HA 0.202 4.372 4.170 -0.001 0.000 0.287 244 I C -1.450 174.820 176.117 0.254 0.000 1.079 244 I CA -1.998 59.370 61.300 0.114 0.000 1.387 244 I CB 0.876 38.913 38.000 0.061 0.000 1.404 244 I HN -0.038 nan 8.210 nan 0.000 0.522 245 P HA 0.122 nan 4.420 nan 0.000 0.269 245 P C 0.297 177.683 177.300 0.143 0.000 1.215 245 P CA -0.475 62.712 63.100 0.145 0.000 0.780 245 P CB 0.542 32.294 31.700 0.087 0.000 0.898 246 R N 0.925 121.416 120.500 -0.016 0.000 2.237 246 R HA -0.055 4.284 4.340 -0.001 0.000 0.219 246 R C 1.618 177.744 176.300 -0.290 0.000 1.080 246 R CA 1.230 57.147 56.100 -0.304 0.000 0.995 246 R CB -1.330 28.824 30.300 -0.244 0.000 0.875 246 R HN 0.617 nan 8.270 nan 0.000 0.462 247 S N -0.012 115.640 115.700 -0.080 0.000 2.607 247 S HA 0.086 4.555 4.470 -0.001 0.000 0.224 247 S C 1.330 176.004 174.600 0.125 0.000 0.969 247 S CA 0.170 58.389 58.200 0.031 0.000 0.927 247 S CB 0.171 63.404 63.200 0.055 0.000 0.772 247 S HN 0.030 nan 8.310 nan 0.000 0.533 248 R N 0.433 120.927 120.500 -0.010 0.000 2.476 248 R HA 0.432 4.772 4.340 -0.001 0.000 0.276 248 R C -0.465 175.516 176.300 -0.531 0.000 0.941 248 R CA -0.118 55.948 56.100 -0.057 0.000 1.088 248 R CB -0.161 30.200 30.300 0.103 0.000 1.216 248 R HN 0.661 nan 8.270 nan 0.000 0.533 249 F N -0.897 118.631 119.950 -0.702 0.000 2.741 249 F HA 0.600 5.127 4.527 -0.000 0.000 0.313 249 F C -1.189 174.359 175.800 -0.419 0.000 1.153 249 F CA -1.343 56.183 58.000 -0.790 0.000 0.931 249 F CB 1.131 39.911 39.000 -0.366 0.000 1.335 249 F HN -0.065 nan 8.300 nan 0.000 0.460 250 E N 0.459 120.493 120.200 -0.276 0.000 2.454 250 E HA 0.618 4.967 4.350 -0.001 0.000 0.279 250 E C -2.230 174.260 176.600 -0.183 0.000 1.029 250 E CA -0.951 55.376 56.400 -0.122 0.000 0.831 250 E CB 2.637 32.417 29.700 0.135 0.000 1.405 250 E HN 0.477 nan 8.360 nan 0.000 0.463 251 F N 0.295 120.426 119.950 0.302 0.000 2.508 251 F HA 0.427 4.954 4.527 -0.001 0.000 0.325 251 F C -0.049 175.893 175.800 0.236 0.000 1.090 251 F CA -0.513 57.642 58.000 0.259 0.000 0.945 251 F CB 2.323 41.498 39.000 0.291 0.000 1.156 251 F HN 0.290 nan 8.300 nan 0.000 0.463 252 Q N 2.794 122.733 119.800 0.232 0.000 2.323 252 Q HA 0.591 4.930 4.340 -0.001 0.000 0.271 252 Q C -1.674 174.271 176.000 -0.091 0.000 1.048 252 Q CA -0.693 55.225 55.803 0.191 0.000 0.792 252 Q CB 2.971 31.793 28.738 0.141 0.000 1.280 252 Q HN 0.550 nan 8.270 nan 0.000 0.441 253 F N 0.808 120.861 119.950 0.172 0.000 2.577 253 F HA 0.471 4.997 4.527 -0.000 0.000 0.318 253 F C -0.233 175.780 175.800 0.355 0.000 1.065 253 F CA -1.085 57.064 58.000 0.248 0.000 0.929 253 F CB 1.358 40.534 39.000 0.293 0.000 1.237 253 F HN 0.242 nan 8.300 nan 0.000 0.468 254 L N 2.178 123.833 121.223 0.720 0.000 2.426 254 L HA 0.079 4.419 4.340 -0.001 0.000 0.271 254 L C -0.330 176.851 176.870 0.519 0.000 1.169 254 L CA -0.457 54.713 54.840 0.549 0.000 0.836 254 L CB 0.084 42.407 42.059 0.439 0.000 1.112 254 L HN 0.506 nan 8.230 nan 0.000 0.465 255 Y N 2.539 123.043 120.300 0.340 0.000 2.881 255 Y HA 0.115 4.665 4.550 -0.001 0.000 0.335 255 Y C 1.233 177.251 175.900 0.197 0.000 1.263 255 Y CA 1.167 59.395 58.100 0.213 0.000 1.572 255 Y CB 0.276 38.839 38.460 0.171 0.000 1.237 255 Y HN 0.783 nan 8.280 nan 0.000 0.568 256 G N 3.169 111.816 108.800 -0.255 0.000 2.199 256 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 256 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 256 G C -0.496 174.352 174.900 -0.087 0.000 0.982 256 G CA 0.092 44.952 45.100 -0.400 0.000 0.632 256 G HN 0.780 nan 8.290 nan 0.000 0.529 257 V N 1.238 121.206 119.914 0.089 0.000 2.370 257 V HA 0.563 4.682 4.120 -0.001 0.000 0.279 257 V C 1.216 177.339 176.094 0.049 0.000 1.029 257 V CA -0.155 62.177 62.300 0.054 0.000 0.870 257 V CB 1.132 32.877 31.823 -0.130 0.000 0.984 257 V HN 0.514 nan 8.190 nan 0.000 0.451 258 R N 3.597 124.093 120.500 -0.006 0.000 3.251 258 R HA -0.157 4.183 4.340 -0.001 0.000 0.249 258 R C -1.710 174.483 176.300 -0.177 0.000 0.949 258 R CA 0.598 56.673 56.100 -0.042 0.000 0.645 258 R CB -1.065 29.281 30.300 0.077 0.000 1.065 258 R HN 0.637 nan 8.270 nan 0.000 0.452 259 P HA -0.168 nan 4.420 nan 0.000 0.220 259 P C 1.042 178.217 177.300 -0.208 0.000 1.148 259 P CA 1.119 64.095 63.100 -0.206 0.000 0.803 259 P CB 0.283 31.869 31.700 -0.189 0.000 0.782 260 E N 0.845 120.945 120.200 -0.166 0.000 2.150 260 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 260 E C 2.047 178.547 176.600 -0.167 0.000 0.985 260 E CA 1.197 57.514 56.400 -0.139 0.000 0.814 260 E CB -0.647 28.994 29.700 -0.099 0.000 0.752 260 E HN 0.099 nan 8.360 nan 0.000 0.466 261 E N 0.241 120.306 120.200 -0.224 0.000 2.072 261 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 261 E C 1.975 178.321 176.600 -0.423 0.000 0.982 261 E CA 1.337 57.575 56.400 -0.270 0.000 0.803 261 E CB -0.112 29.461 29.700 -0.212 0.000 0.755 261 E HN 0.345 nan 8.360 nan 0.000 0.453 262 Q N -0.013 119.387 119.800 -0.666 0.000 2.045 262 Q HA -0.191 4.149 4.340 -0.001 0.000 0.206 262 Q C 2.425 178.282 176.000 -0.238 0.000 0.991 262 Q CA 1.807 57.258 55.803 -0.587 0.000 0.851 262 Q CB -0.221 28.227 28.738 -0.483 0.000 0.911 262 Q HN 0.197 nan 8.270 nan 0.000 0.418 263 R N 0.238 120.624 120.500 -0.191 0.000 2.073 263 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 263 R C 2.417 178.677 176.300 -0.068 0.000 1.134 263 R CA 1.308 57.342 56.100 -0.111 0.000 0.952 263 R CB -0.294 29.944 30.300 -0.103 0.000 0.850 263 R HN 0.183 nan 8.270 nan 0.000 0.433 264 R N 1.052 121.506 120.500 -0.077 0.000 2.083 264 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 264 R C 2.270 178.587 176.300 0.027 0.000 1.137 264 R CA 1.380 57.461 56.100 -0.032 0.000 0.951 264 R CB -0.282 29.988 30.300 -0.050 0.000 0.851 264 R HN 0.188 nan 8.270 nan 0.000 0.434 265 L N 0.113 121.348 121.223 0.019 0.000 2.083 265 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 265 L C 2.713 179.748 176.870 0.275 0.000 1.083 265 L CA 1.226 56.163 54.840 0.162 0.000 0.752 265 L CB -0.547 41.561 42.059 0.082 0.000 0.899 265 L HN 0.345 nan 8.230 nan 0.000 0.433 266 A N -0.162 122.739 122.820 0.135 0.000 1.902 266 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 266 A C 2.307 179.931 177.584 0.067 0.000 1.181 266 A CA 1.204 53.298 52.037 0.095 0.000 0.623 266 A CB -0.365 18.635 19.000 -0.001 0.000 0.818 266 A HN 0.238 nan 8.150 nan 0.000 0.443 267 R N 0.215 120.743 120.500 0.046 0.000 2.152 267 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 267 R C 1.291 177.615 176.300 0.041 0.000 1.117 267 R CA 1.281 57.398 56.100 0.029 0.000 0.981 267 R CB -0.619 29.690 30.300 0.014 0.000 0.870 267 R HN 0.726 nan 8.270 nan 0.000 0.451 268 E N -0.561 119.694 120.200 0.091 0.000 2.502 268 E HA 0.066 4.415 4.350 -0.001 0.000 0.194 268 E C 0.618 177.173 176.600 -0.074 0.000 1.062 268 E CA 0.396 56.845 56.400 0.081 0.000 0.867 268 E CB 0.248 30.102 29.700 0.256 0.000 0.888 268 E HN 0.502 nan 8.360 nan 0.000 0.510 269 G N 0.612 109.380 108.800 -0.052 0.000 2.157 269 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.239 269 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.239 269 G C -0.234 174.550 174.900 -0.194 0.000 0.982 269 G CA -0.237 44.782 45.100 -0.136 0.000 0.650 269 G HN 0.205 nan 8.290 nan 0.000 0.527 270 Y N 1.236 121.594 120.300 0.097 0.000 2.304 270 Y HA 0.512 5.062 4.550 -0.001 0.000 0.327 270 Y C 1.440 177.406 175.900 0.111 0.000 1.209 270 Y CA 0.261 58.430 58.100 0.115 0.000 1.299 270 Y CB 0.880 39.539 38.460 0.332 0.000 1.249 270 Y HN 0.029 nan 8.280 nan 0.000 0.519 271 T N 3.434 118.128 114.554 0.234 0.000 2.752 271 T HA 0.377 4.726 4.350 -0.001 0.000 0.295 271 T C -0.457 174.448 174.700 0.342 0.000 0.923 271 T CA -0.345 61.915 62.100 0.265 0.000 1.112 271 T CB -0.239 68.755 68.868 0.210 0.000 0.884 271 T HN 0.304 nan 8.240 nan 0.000 0.525 272 V N 5.562 125.665 119.914 0.315 0.000 2.540 272 V HA 0.542 4.662 4.120 -0.001 0.000 0.302 272 V C 0.072 176.329 176.094 0.271 0.000 1.035 272 V CA -1.036 61.466 62.300 0.337 0.000 0.873 272 V CB 1.937 33.909 31.823 0.249 0.000 0.992 272 V HN 0.748 nan 8.190 nan 0.000 0.428 273 R N 2.518 123.207 120.500 0.314 0.000 2.740 273 R HA 0.853 5.192 4.340 -0.001 0.000 0.282 273 R C -0.667 175.791 176.300 0.263 0.000 0.969 273 R CA -0.700 55.538 56.100 0.230 0.000 0.918 273 R CB 2.386 32.770 30.300 0.140 0.000 1.175 273 R HN 0.774 nan 8.270 nan 0.000 0.464 274 A N 2.110 125.050 122.820 0.200 0.000 2.304 274 A HA 0.284 4.604 4.320 -0.001 0.000 0.323 274 A C -1.340 176.380 177.584 0.225 0.000 1.195 274 A CA -0.516 51.688 52.037 0.279 0.000 0.826 274 A CB 0.501 19.680 19.000 0.300 0.000 1.184 274 A HN 0.785 nan 8.150 nan 0.000 0.496 275 Y N 3.296 123.695 120.300 0.165 0.000 2.452 275 Y HA 0.442 4.992 4.550 -0.000 0.000 0.348 275 Y C -0.547 175.438 175.900 0.142 0.000 0.985 275 Y CA 0.047 58.212 58.100 0.108 0.000 1.214 275 Y CB 0.748 39.293 38.460 0.141 0.000 1.136 275 Y HN 0.366 nan 8.280 nan 0.000 0.523 276 V N 9.758 129.589 119.914 -0.139 0.000 2.293 276 V HA 0.312 4.431 4.120 -0.001 0.000 0.275 276 V C -2.275 173.729 176.094 -0.150 0.000 1.021 276 V CA -2.071 60.110 62.300 -0.198 0.000 0.815 276 V CB 0.765 32.313 31.823 -0.459 0.000 1.025 276 V HN 0.699 nan 8.190 nan 0.000 0.448 277 P HA 0.405 nan 4.420 nan 0.000 0.275 277 P C -1.266 176.072 177.300 0.064 0.000 1.228 277 P CA -0.042 63.012 63.100 -0.077 0.000 0.786 277 P CB 0.468 32.061 31.700 -0.179 0.000 0.927 278 Y N -0.704 119.527 120.300 -0.115 0.000 2.624 278 Y HA 0.778 5.327 4.550 -0.001 0.000 0.334 278 Y C -0.334 175.569 175.900 0.005 0.000 1.155 278 Y CA -0.910 57.164 58.100 -0.044 0.000 1.046 278 Y CB 0.885 39.302 38.460 -0.071 0.000 1.316 278 Y HN 0.901 nan 8.280 nan 0.000 0.457 279 G N 1.702 110.526 108.800 0.041 0.000 2.347 279 G HA2 0.032 3.992 3.960 -0.001 0.000 0.477 279 G HA3 0.032 3.992 3.960 -0.001 0.000 0.477 279 G C -0.505 174.509 174.900 0.189 0.000 1.349 279 G CA -0.684 44.412 45.100 -0.006 0.000 1.000 279 G HN 0.805 nan 8.290 nan 0.000 0.605 280 R N -0.538 120.050 120.500 0.147 0.000 2.235 280 R HA 0.010 4.350 4.340 -0.001 0.000 0.213 280 R C 0.768 177.126 176.300 0.097 0.000 1.059 280 R CA 1.162 57.371 56.100 0.183 0.000 0.997 280 R CB 0.124 30.488 30.300 0.107 0.000 0.884 280 R HN 0.425 nan 8.270 nan 0.000 0.462 281 D N 0.710 121.157 120.400 0.078 0.000 2.889 281 D HA -0.018 4.622 4.640 -0.001 0.000 0.243 281 D C 1.352 177.695 176.300 0.072 0.000 1.270 281 D CA -0.276 53.733 54.000 0.015 0.000 0.838 281 D CB -0.022 40.809 40.800 0.051 0.000 1.040 281 D HN 0.317 nan 8.370 nan 0.000 0.480 282 W N -0.729 120.664 121.300 0.155 0.000 2.476 282 W HA -0.093 4.567 4.660 -0.001 0.000 0.281 282 W C 0.996 177.682 176.519 0.278 0.000 1.230 282 W CA -0.050 57.417 57.345 0.204 0.000 1.287 282 W CB -1.059 28.509 29.460 0.181 0.000 1.108 282 W HN 0.123 nan 8.180 nan 0.000 0.567 283 Y N 3.451 123.357 120.300 -0.657 0.000 2.109 283 Y HA -0.054 4.495 4.550 -0.000 0.000 0.285 283 Y C -0.242 175.562 175.900 -0.159 0.000 1.131 283 Y CA 2.207 59.958 58.100 -0.582 0.000 1.121 283 Y CB -1.700 36.144 38.460 -1.027 0.000 0.987 283 Y HN -0.265 nan 8.280 nan 0.000 0.495 284 P HA -0.240 nan 4.420 nan 0.000 0.216 284 P C 1.157 178.456 177.300 -0.001 0.000 1.150 284 P CA 1.998 65.088 63.100 -0.017 0.000 0.843 284 P CB -0.423 31.297 31.700 0.033 0.000 0.787 285 Y N 0.494 120.784 120.300 -0.016 0.000 2.097 285 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 285 Y C 2.067 177.973 175.900 0.010 0.000 1.152 285 Y CA 1.634 59.754 58.100 0.033 0.000 1.136 285 Y CB -1.083 37.446 38.460 0.115 0.000 0.975 285 Y HN -0.215 nan 8.280 nan 0.000 0.498 286 L N -0.804 120.445 121.223 0.043 0.000 2.093 286 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 286 L C 2.331 179.064 176.870 -0.229 0.000 1.085 286 L CA 1.618 56.402 54.840 -0.094 0.000 0.755 286 L CB -1.033 41.102 42.059 0.128 0.000 0.904 286 L HN 0.243 nan 8.230 nan 0.000 0.435 287 T N -0.345 114.029 114.554 -0.300 0.000 2.624 287 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 287 T C 2.036 176.594 174.700 -0.237 0.000 1.041 287 T CA 1.561 63.473 62.100 -0.314 0.000 1.159 287 T CB -0.228 68.436 68.868 -0.341 0.000 0.863 287 T HN 0.323 nan 8.240 nan 0.000 0.434 288 R N 0.375 120.739 120.500 -0.226 0.000 2.075 288 R HA 0.081 4.421 4.340 -0.001 0.000 0.232 288 R C 2.784 178.945 176.300 -0.233 0.000 1.126 288 R CA 0.967 56.944 56.100 -0.204 0.000 0.963 288 R CB -0.200 29.997 30.300 -0.173 0.000 0.858 288 R HN 0.309 nan 8.270 nan 0.000 0.435 289 R N 0.432 120.735 120.500 -0.330 0.000 2.115 289 R HA -0.047 4.293 4.340 -0.001 0.000 0.230 289 R C 2.194 178.385 176.300 -0.182 0.000 1.111 289 R CA 1.125 57.048 56.100 -0.295 0.000 0.976 289 R CB -0.147 29.918 30.300 -0.392 0.000 0.870 289 R HN 0.222 nan 8.270 nan 0.000 0.445 290 I N -0.071 120.398 120.570 -0.168 0.000 2.286 290 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 290 I C 2.231 178.358 176.117 0.017 0.000 1.104 290 I CA 0.972 62.223 61.300 -0.082 0.000 1.397 290 I CB -0.223 37.711 38.000 -0.110 0.000 1.072 290 I HN 0.119 nan 8.210 nan 0.000 0.417 291 A N 0.097 122.866 122.820 -0.085 0.000 2.239 291 A HA -0.126 4.193 4.320 -0.001 0.000 0.209 291 A C 2.052 179.697 177.584 0.101 0.000 1.171 291 A CA 0.948 52.930 52.037 -0.092 0.000 0.768 291 A CB -0.542 18.351 19.000 -0.177 0.000 0.790 291 A HN 0.422 nan 8.150 nan 0.000 0.478 292 E N -0.619 119.617 120.200 0.060 0.000 2.028 292 E HA -0.006 4.344 4.350 -0.001 0.000 0.191 292 E C 1.203 177.844 176.600 0.069 0.000 0.988 292 E CA 1.416 57.829 56.400 0.022 0.000 0.799 292 E CB -0.058 29.599 29.700 -0.072 0.000 0.755 292 E HN 0.590 nan 8.360 nan 0.000 0.447 293 R N 0.941 121.480 120.500 0.065 0.000 2.626 293 R HA 0.393 4.733 4.340 -0.001 0.000 0.274 293 R C -2.968 173.136 176.300 -0.327 0.000 1.031 293 R CA -1.534 54.494 56.100 -0.119 0.000 0.898 293 R CB -0.099 30.134 30.300 -0.112 0.000 1.222 293 R HN -0.123 nan 8.270 nan 0.000 0.455 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 62.597 63.100 -0.838 0.000 0.800 294 P CB 0.000 31.247 31.700 -0.756 0.000 0.726