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 2gra_1_E DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.279 176.300 -0.036 0.000 0.893 -1 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 -1 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 0 G N 1.624 110.396 108.800 -0.046 0.000 3.805 0 G HA2 0.273 4.231 3.960 -0.002 0.000 0.290 0 G HA3 0.273 4.231 3.960 -0.002 0.000 0.290 0 G C 0.003 174.859 174.900 -0.074 0.000 1.077 0 G CA -0.297 44.774 45.100 -0.048 0.000 0.852 0 G HN 0.023 nan 8.290 nan 0.000 0.531 1 M N 1.092 120.643 119.600 -0.082 0.000 2.255 1 M HA 0.564 5.043 4.480 -0.002 0.000 0.336 1 M C -0.741 175.488 176.300 -0.117 0.000 1.135 1 M CA 0.267 55.499 55.300 -0.114 0.000 1.145 1 M CB 1.138 33.666 32.600 -0.119 0.000 1.473 1 M HN 0.004 nan 8.290 nan 0.000 0.462 2 S N 2.311 117.916 115.700 -0.158 0.000 2.548 2 S HA 0.760 5.229 4.470 -0.002 0.000 0.286 2 S C -1.266 173.259 174.600 -0.126 0.000 1.098 2 S CA -0.816 57.291 58.200 -0.155 0.000 0.930 2 S CB 2.252 65.270 63.200 -0.303 0.000 1.070 2 S HN 0.609 nan 8.310 nan 0.000 0.480 3 V N 0.956 120.874 119.914 0.005 0.000 2.823 3 V HA 0.962 5.081 4.120 -0.002 0.000 0.312 3 V C 0.320 176.550 176.094 0.227 0.000 1.072 3 V CA -0.509 61.818 62.300 0.045 0.000 0.937 3 V CB 2.043 33.871 31.823 0.010 0.000 1.013 3 V HN 1.044 nan 8.190 nan 0.000 0.430 4 G N 1.547 110.412 108.800 0.108 0.000 2.706 4 G HA2 0.735 4.693 3.960 -0.002 0.000 0.297 4 G HA3 0.735 4.693 3.960 -0.002 0.000 0.297 4 G C -1.944 172.985 174.900 0.047 0.000 1.403 4 G CA -0.411 44.812 45.100 0.205 0.000 0.954 4 G HN 0.318 nan 8.290 nan 0.000 0.500 5 F N 0.768 120.817 119.950 0.164 0.000 2.477 5 F HA 0.469 4.995 4.527 -0.002 0.000 0.335 5 F C 0.452 176.320 175.800 0.112 0.000 1.130 5 F CA -0.866 57.236 58.000 0.171 0.000 0.948 5 F CB 2.150 41.224 39.000 0.123 0.000 1.154 5 F HN 0.195 nan 8.300 nan 0.000 0.439 6 I N 3.869 124.591 120.570 0.253 0.000 2.406 6 I HA 0.442 4.610 4.170 -0.002 0.000 0.293 6 I C 0.657 176.872 176.117 0.164 0.000 1.101 6 I CA 0.371 61.772 61.300 0.167 0.000 1.334 6 I CB -0.343 37.728 38.000 0.118 0.000 1.421 6 I HN 0.807 nan 8.210 nan 0.000 0.513 7 G N 4.065 112.944 108.800 0.131 0.000 2.785 7 G HA2 0.104 4.063 3.960 -0.002 0.000 0.686 7 G HA3 0.104 4.063 3.960 -0.002 0.000 0.686 7 G C -0.280 174.677 174.900 0.095 0.000 1.155 7 G CA -0.394 44.762 45.100 0.094 0.000 0.760 7 G HN 0.849 nan 8.290 nan 0.000 0.624 8 A N 1.251 124.098 122.820 0.045 0.000 3.763 8 A HA 1.158 5.477 4.320 -0.002 0.000 0.173 8 A C 2.031 179.618 177.584 0.005 0.000 1.783 8 A CA 1.463 53.507 52.037 0.011 0.000 1.617 8 A CB -0.381 18.615 19.000 -0.007 0.000 1.579 8 A HN 3.140 nan 8.150 nan 0.000 0.614 9 G N -2.896 105.901 108.800 -0.005 0.000 2.707 9 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.686 9 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.686 9 G C 0.239 175.155 174.900 0.026 0.000 1.315 9 G CA 0.207 45.309 45.100 0.003 0.000 0.832 9 G HN 0.583 nan 8.290 nan 0.000 0.573 10 Q N -0.661 119.163 119.800 0.039 0.000 2.029 10 Q HA -0.202 4.136 4.340 -0.002 0.000 0.209 10 Q C 2.890 178.940 176.000 0.084 0.000 0.999 10 Q CA 2.158 58.023 55.803 0.103 0.000 0.857 10 Q CB -0.335 28.448 28.738 0.074 0.000 0.926 10 Q HN 0.772 nan 8.270 nan 0.000 0.415 11 L N 0.606 121.840 121.223 0.019 0.000 2.129 11 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 11 L C 2.153 178.948 176.870 -0.124 0.000 1.087 11 L CA 2.067 56.888 54.840 -0.032 0.000 0.757 11 L CB -0.861 41.202 42.059 0.007 0.000 0.896 11 L HN 0.201 nan 8.230 nan 0.000 0.434 12 A N -0.830 121.913 122.820 -0.129 0.000 1.835 12 A HA -0.257 4.061 4.320 -0.002 0.000 0.215 12 A C 2.204 179.537 177.584 -0.420 0.000 1.199 12 A CA 1.769 53.578 52.037 -0.380 0.000 0.615 12 A CB -1.253 17.617 19.000 -0.216 0.000 0.838 12 A HN 0.487 nan 8.150 nan 0.000 0.444 13 F N 1.209 120.978 119.950 -0.301 0.000 2.015 13 F HA -0.207 4.319 4.527 -0.001 0.000 0.297 13 F C 2.560 178.218 175.800 -0.237 0.000 1.141 13 F CA 1.646 59.505 58.000 -0.234 0.000 1.192 13 F CB -1.093 37.819 39.000 -0.146 0.000 0.957 13 F HN 0.329 nan 8.300 nan 0.000 0.491 14 A N 0.850 123.369 122.820 -0.501 0.000 1.900 14 A HA -0.319 3.999 4.320 -0.002 0.000 0.225 14 A C 2.359 179.604 177.584 -0.565 0.000 1.414 14 A CA 2.913 54.618 52.037 -0.554 0.000 0.702 14 A CB -1.620 17.228 19.000 -0.254 0.000 0.845 14 A HN 0.591 nan 8.150 nan 0.000 0.478 15 L N -1.193 119.736 121.223 -0.491 0.000 2.093 15 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 15 L C 3.087 179.685 176.870 -0.454 0.000 1.085 15 L CA 0.987 55.480 54.840 -0.578 0.000 0.755 15 L CB -0.580 41.244 42.059 -0.391 0.000 0.904 15 L HN 0.507 nan 8.230 nan 0.000 0.435 16 A N 0.341 122.903 122.820 -0.431 0.000 1.869 16 A HA -0.338 3.981 4.320 -0.002 0.000 0.218 16 A C 2.356 179.842 177.584 -0.163 0.000 1.203 16 A CA 2.477 54.378 52.037 -0.227 0.000 0.638 16 A CB -0.613 18.242 19.000 -0.241 0.000 0.831 16 A HN 0.342 nan 8.150 nan 0.000 0.450 17 K N -1.156 119.023 120.400 -0.368 0.000 1.978 17 K HA -0.084 4.234 4.320 -0.002 0.000 0.214 17 K C 2.112 178.575 176.600 -0.229 0.000 1.049 17 K CA 1.614 57.723 56.287 -0.297 0.000 0.939 17 K CB -0.873 31.349 32.500 -0.464 0.000 0.721 17 K HN 0.380 nan 8.250 nan 0.000 0.441 18 G N 0.880 109.469 108.800 -0.352 0.000 2.808 18 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.225 18 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.225 18 G C 1.393 176.181 174.900 -0.187 0.000 1.210 18 G CA 1.718 46.615 45.100 -0.338 0.000 0.777 18 G HN 0.411 nan 8.290 nan 0.000 0.640 19 F N 1.521 121.428 119.950 -0.073 0.000 2.063 19 F HA -0.198 4.327 4.527 -0.002 0.000 0.298 19 F C 3.351 179.138 175.800 -0.023 0.000 1.109 19 F CA 1.933 59.916 58.000 -0.028 0.000 1.212 19 F CB -0.727 38.276 39.000 0.005 0.000 0.973 19 F HN 0.358 nan 8.300 nan 0.000 0.480 20 T N -1.660 112.995 114.554 0.167 0.000 2.732 20 T HA -0.082 4.266 4.350 -0.002 0.000 0.261 20 T C 2.039 176.760 174.700 0.035 0.000 1.040 20 T CA 0.886 63.035 62.100 0.080 0.000 1.145 20 T CB -0.881 68.016 68.868 0.048 0.000 0.866 20 T HN 0.225 nan 8.240 nan 0.000 0.427 21 A N 1.706 124.526 122.820 -0.000 0.000 2.024 21 A HA 0.331 4.650 4.320 -0.002 0.000 0.220 21 A C 2.656 180.240 177.584 -0.001 0.000 1.164 21 A CA 1.758 53.785 52.037 -0.017 0.000 0.643 21 A CB -1.203 17.765 19.000 -0.054 0.000 0.806 21 A HN 0.833 nan 8.150 nan 0.000 0.451 22 A N -1.731 121.101 122.820 0.019 0.000 2.123 22 A HA 0.394 4.712 4.320 -0.002 0.000 0.214 22 A C 1.843 179.455 177.584 0.047 0.000 1.152 22 A CA 1.242 53.301 52.037 0.037 0.000 0.728 22 A CB -0.863 18.179 19.000 0.070 0.000 0.814 22 A HN 1.914 nan 8.150 nan 0.000 0.464 23 G N -1.154 107.675 108.800 0.048 0.000 2.198 23 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.257 23 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.257 23 G C 0.683 175.609 174.900 0.043 0.000 1.042 23 G CA 0.433 45.554 45.100 0.034 0.000 0.791 23 G HN 0.777 nan 8.290 nan 0.000 0.502 24 V N -0.555 119.402 119.914 0.073 0.000 2.535 24 V HA 0.411 4.530 4.120 -0.002 0.000 0.246 24 V C 1.319 177.428 176.094 0.025 0.000 1.045 24 V CA 2.047 64.383 62.300 0.061 0.000 1.058 24 V CB -0.398 31.489 31.823 0.107 0.000 0.689 24 V HN 1.115 nan 8.190 nan 0.000 0.461 25 L N -2.667 118.577 121.223 0.035 0.000 2.556 25 L HA 0.936 5.274 4.340 -0.002 0.000 0.257 25 L C -0.499 176.385 176.870 0.024 0.000 0.955 25 L CA -1.043 53.809 54.840 0.021 0.000 0.850 25 L CB 1.636 43.700 42.059 0.009 0.000 1.398 25 L HN -0.058 nan 8.230 nan 0.000 0.412 26 A N 1.349 124.160 122.820 -0.015 0.000 2.448 26 A HA 0.595 4.914 4.320 -0.002 0.000 0.239 26 A C 1.324 178.915 177.584 0.012 0.000 1.080 26 A CA 0.479 52.455 52.037 -0.103 0.000 0.779 26 A CB 0.617 19.349 19.000 -0.446 0.000 1.026 26 A HN 1.305 nan 8.150 nan 0.000 0.499 27 A N 0.006 122.825 122.820 -0.001 0.000 1.929 27 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 27 A C 1.681 179.368 177.584 0.171 0.000 1.176 27 A CA 1.621 53.707 52.037 0.082 0.000 0.628 27 A CB -1.218 17.815 19.000 0.056 0.000 0.816 27 A HN 1.158 nan 8.150 nan 0.000 0.444 28 H N -1.781 117.327 119.070 0.063 0.000 2.568 28 H HA 0.136 4.690 4.556 -0.002 0.000 0.281 28 H C 1.096 176.483 175.328 0.099 0.000 1.028 28 H CA 1.017 57.105 56.048 0.066 0.000 1.199 28 H CB -0.055 29.738 29.762 0.051 0.000 1.352 28 H HN 0.373 nan 8.280 nan 0.000 0.605 29 K N 1.376 122.055 120.400 0.464 0.000 2.861 29 K HA 0.304 4.622 4.320 -0.002 0.000 0.210 29 K C -1.146 175.646 176.600 0.320 0.000 1.112 29 K CA -0.229 56.272 56.287 0.356 0.000 1.076 29 K CB 0.414 33.098 32.500 0.306 0.000 0.853 29 K HN 0.309 nan 8.250 nan 0.000 0.463 30 I N 0.897 121.636 120.570 0.282 0.000 2.619 30 I HA 0.376 4.545 4.170 -0.002 0.000 0.292 30 I C -0.600 175.582 176.117 0.109 0.000 1.100 30 I CA -0.838 60.623 61.300 0.269 0.000 1.043 30 I CB 2.223 40.373 38.000 0.250 0.000 1.239 30 I HN -0.056 nan 8.210 nan 0.000 0.420 31 M N 4.128 123.769 119.600 0.068 0.000 2.602 31 M HA 0.795 5.274 4.480 -0.002 0.000 0.312 31 M C -0.868 175.511 176.300 0.132 0.000 1.181 31 M CA -0.729 54.523 55.300 -0.079 0.000 0.910 31 M CB 2.555 34.914 32.600 -0.403 0.000 1.723 31 M HN 0.702 nan 8.290 nan 0.000 0.459 32 A N 1.510 124.380 122.820 0.083 0.000 2.402 32 A HA 0.632 4.950 4.320 -0.002 0.000 0.291 32 A C -0.635 176.992 177.584 0.072 0.000 1.051 32 A CA -0.622 51.493 52.037 0.130 0.000 0.716 32 A CB 1.099 20.147 19.000 0.081 0.000 1.223 32 A HN 0.719 nan 8.150 nan 0.000 0.425 33 S N 1.400 117.156 115.700 0.093 0.000 2.546 33 S HA 0.144 4.612 4.470 -0.002 0.000 0.290 33 S C 0.864 175.480 174.600 0.026 0.000 1.262 33 S CA 0.400 58.634 58.200 0.057 0.000 1.083 33 S CB 0.671 63.918 63.200 0.079 0.000 0.859 33 S HN 0.889 nan 8.310 nan 0.000 0.495 34 S N 4.909 120.599 115.700 -0.017 0.000 3.700 34 S HA 0.238 4.707 4.470 -0.002 0.000 0.192 34 S C -1.110 173.465 174.600 -0.042 0.000 1.430 34 S CA -1.744 56.435 58.200 -0.034 0.000 0.999 34 S CB 0.027 63.191 63.200 -0.060 0.000 1.411 34 S HN 0.529 nan 8.310 nan 0.000 0.491 35 P HA 0.008 nan 4.420 nan 0.000 0.228 35 P C 0.296 177.591 177.300 -0.009 0.000 1.151 35 P CA 0.889 63.987 63.100 -0.002 0.000 0.770 35 P CB 0.311 32.025 31.700 0.023 0.000 0.786 36 D N -1.489 118.901 120.400 -0.017 0.000 4.018 36 D HA 0.455 5.093 4.640 -0.002 0.000 0.260 36 D C -0.918 175.366 176.300 -0.027 0.000 1.574 36 D CA -0.290 53.699 54.000 -0.018 0.000 1.019 36 D CB 0.954 41.747 40.800 -0.012 0.000 1.362 36 D HN -0.233 nan 8.370 nan 0.000 0.648 37 M N 1.765 121.349 119.600 -0.026 0.000 2.574 37 M HA 0.262 4.741 4.480 -0.002 0.000 0.158 37 M C -2.619 173.660 176.300 -0.034 0.000 0.927 37 M CA -0.162 55.119 55.300 -0.031 0.000 0.786 37 M CB 0.829 33.412 32.600 -0.029 0.000 2.912 37 M HN 0.151 nan 8.290 nan 0.000 0.371 38 D N 3.391 123.765 120.400 -0.043 0.000 2.602 38 D HA 0.476 5.115 4.640 -0.002 0.000 0.236 38 D C 0.808 177.067 176.300 -0.069 0.000 1.209 38 D CA -0.530 53.439 54.000 -0.051 0.000 0.831 38 D CB 1.609 42.380 40.800 -0.049 0.000 1.478 38 D HN 0.742 nan 8.370 nan 0.000 0.438 39 L N -1.315 119.865 121.223 -0.072 0.000 2.478 39 L HA 0.224 4.563 4.340 -0.002 0.000 0.223 39 L C 1.814 178.611 176.870 -0.121 0.000 1.140 39 L CA 0.588 55.373 54.840 -0.091 0.000 0.842 39 L CB -0.406 41.608 42.059 -0.075 0.000 0.953 39 L HN 0.301 nan 8.230 nan 0.000 0.452 40 A N 0.129 122.888 122.820 -0.102 0.000 2.067 40 A HA 0.018 4.336 4.320 -0.002 0.000 0.219 40 A C 1.838 179.331 177.584 -0.151 0.000 1.158 40 A CA 2.048 54.018 52.037 -0.111 0.000 0.661 40 A CB -0.304 18.652 19.000 -0.072 0.000 0.801 40 A HN 0.601 nan 8.150 nan 0.000 0.452 41 T N -3.360 111.105 114.554 -0.148 0.000 3.680 41 T HA 0.037 4.385 4.350 -0.002 0.000 0.212 41 T C 1.462 176.080 174.700 -0.137 0.000 0.820 41 T CA 0.447 62.447 62.100 -0.167 0.000 1.037 41 T CB -0.787 68.028 68.868 -0.088 0.000 1.004 41 T HN -0.024 nan 8.240 nan 0.000 0.339 42 V N 2.760 122.624 119.914 -0.083 0.000 2.241 42 V HA -0.315 3.804 4.120 -0.002 0.000 0.256 42 V C 2.545 178.601 176.094 -0.064 0.000 1.060 42 V CA 2.827 65.091 62.300 -0.059 0.000 1.065 42 V CB -1.519 30.275 31.823 -0.048 0.000 0.685 42 V HN 0.598 nan 8.190 nan 0.000 0.467 43 S N 0.133 115.790 115.700 -0.072 0.000 2.378 43 S HA -0.346 4.123 4.470 -0.002 0.000 0.229 43 S C 2.154 176.710 174.600 -0.073 0.000 1.052 43 S CA 2.075 60.236 58.200 -0.066 0.000 1.084 43 S CB -0.884 62.273 63.200 -0.072 0.000 0.950 43 S HN 0.811 nan 8.310 nan 0.000 0.440 44 A N 1.560 124.305 122.820 -0.126 0.000 1.873 44 A HA -0.077 4.241 4.320 -0.002 0.000 0.218 44 A C 2.060 179.625 177.584 -0.032 0.000 1.193 44 A CA 1.582 53.535 52.037 -0.141 0.000 0.629 44 A CB -0.960 17.808 19.000 -0.388 0.000 0.826 44 A HN 0.490 nan 8.150 nan 0.000 0.447 45 L N -1.265 119.946 121.223 -0.020 0.000 2.556 45 L HA -0.205 4.134 4.340 -0.002 0.000 0.230 45 L C 2.676 179.561 176.870 0.024 0.000 1.163 45 L CA 0.891 55.752 54.840 0.035 0.000 0.819 45 L CB -0.508 41.558 42.059 0.012 0.000 0.939 45 L HN 0.407 nan 8.230 nan 0.000 0.452 46 R N -0.560 119.943 120.500 0.005 0.000 2.015 46 R HA 0.040 4.379 4.340 -0.002 0.000 0.212 46 R C 2.192 178.502 176.300 0.016 0.000 1.304 46 R CA -0.065 56.040 56.100 0.008 0.000 1.040 46 R CB -0.144 30.153 30.300 -0.006 0.000 0.915 46 R HN 0.054 nan 8.270 nan 0.000 0.465 47 K N 1.359 121.762 120.400 0.005 0.000 2.071 47 K HA -0.233 4.086 4.320 -0.002 0.000 0.217 47 K C 1.707 178.323 176.600 0.027 0.000 1.054 47 K CA 1.442 57.735 56.287 0.010 0.000 0.937 47 K CB -0.478 32.021 32.500 -0.002 0.000 0.719 47 K HN 0.283 nan 8.250 nan 0.000 0.454 48 M N 0.646 120.272 119.600 0.043 0.000 2.814 48 M HA -0.010 4.468 4.480 -0.002 0.000 0.203 48 M C 0.370 176.705 176.300 0.057 0.000 1.193 48 M CA 0.976 56.314 55.300 0.063 0.000 1.040 48 M CB -1.225 31.445 32.600 0.116 0.000 1.796 48 M HN 0.367 nan 8.290 nan 0.000 0.454 49 G N 0.755 109.584 108.800 0.049 0.000 2.527 49 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.268 49 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.268 49 G C -0.141 174.799 174.900 0.066 0.000 1.175 49 G CA -0.261 44.876 45.100 0.061 0.000 0.962 49 G HN 0.877 nan 8.290 nan 0.000 0.560 50 V N -0.394 119.573 119.914 0.087 0.000 3.688 50 V HA -0.170 3.949 4.120 -0.002 0.000 0.524 50 V C 0.755 176.879 176.094 0.050 0.000 0.682 50 V CA 1.877 64.226 62.300 0.081 0.000 2.081 50 V CB -0.461 31.403 31.823 0.067 0.000 2.490 50 V HN 1.030 nan 8.190 nan 0.000 0.515 51 K N 5.246 125.663 120.400 0.029 0.000 2.144 51 K HA 0.738 5.057 4.320 -0.002 0.000 0.270 51 K C -0.460 176.123 176.600 -0.028 0.000 1.005 51 K CA -0.578 55.698 56.287 -0.018 0.000 0.932 51 K CB 1.058 33.510 32.500 -0.080 0.000 1.021 51 K HN 0.508 nan 8.250 nan 0.000 0.462 52 L N 2.081 123.288 121.223 -0.027 0.000 2.376 52 L HA 0.350 4.689 4.340 -0.002 0.000 0.275 52 L C -0.654 176.194 176.870 -0.035 0.000 0.987 52 L CA -0.722 54.103 54.840 -0.025 0.000 0.828 52 L CB 2.050 44.097 42.059 -0.021 0.000 1.249 52 L HN 0.597 nan 8.230 nan 0.000 0.409 53 T N 2.939 117.472 114.554 -0.034 0.000 2.833 53 T HA 0.257 4.606 4.350 -0.002 0.000 0.297 53 T C -1.840 172.803 174.700 -0.094 0.000 1.015 53 T CA -1.168 60.908 62.100 -0.040 0.000 0.963 53 T CB 1.752 70.628 68.868 0.013 0.000 0.955 53 T HN 0.403 nan 8.240 nan 0.000 0.449 54 P HA -0.110 nan 4.420 nan 0.000 0.234 54 P C -0.111 176.967 177.300 -0.371 0.000 1.162 54 P CA 0.674 63.587 63.100 -0.312 0.000 0.759 54 P CB 0.100 31.555 31.700 -0.408 0.000 0.813 55 H N 0.611 119.695 119.070 0.023 0.000 2.595 55 H HA 0.209 4.764 4.556 -0.002 0.000 0.313 55 H C 1.285 176.632 175.328 0.031 0.000 1.023 55 H CA -0.649 55.415 56.048 0.026 0.000 1.218 55 H CB 0.680 30.454 29.762 0.020 0.000 1.403 55 H HN 0.009 nan 8.280 nan 0.000 0.477 56 N N 2.716 121.504 118.700 0.146 0.000 2.348 56 N HA -0.158 4.581 4.740 -0.002 0.000 0.185 56 N C 1.635 177.201 175.510 0.093 0.000 1.019 56 N CA 0.701 53.813 53.050 0.104 0.000 0.880 56 N CB 0.447 38.988 38.487 0.091 0.000 0.965 56 N HN 0.552 nan 8.380 nan 0.000 0.437 57 K N 1.745 122.205 120.400 0.100 0.000 1.965 57 K HA -0.098 4.220 4.320 -0.002 0.000 0.214 57 K C 1.773 178.419 176.600 0.076 0.000 1.046 57 K CA 0.935 57.259 56.287 0.061 0.000 0.944 57 K CB -1.015 31.503 32.500 0.030 0.000 0.726 57 K HN 0.184 nan 8.250 nan 0.000 0.441 58 E N 0.703 120.960 120.200 0.094 0.000 2.108 58 E HA -0.207 4.142 4.350 -0.002 0.000 0.203 58 E C 2.005 178.670 176.600 0.107 0.000 1.022 58 E CA 2.374 58.830 56.400 0.093 0.000 0.823 58 E CB -0.200 29.556 29.700 0.094 0.000 0.744 58 E HN 0.430 nan 8.360 nan 0.000 0.456 59 T N 0.515 115.122 114.554 0.089 0.000 2.570 59 T HA -0.227 4.122 4.350 -0.002 0.000 0.266 59 T C 1.967 176.772 174.700 0.175 0.000 1.071 59 T CA 1.938 64.094 62.100 0.093 0.000 1.172 59 T CB -0.563 68.362 68.868 0.095 0.000 0.864 59 T HN 0.006 nan 8.240 nan 0.000 0.421 60 V N 1.695 121.697 119.914 0.146 0.000 2.215 60 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 60 V C 2.636 178.903 176.094 0.287 0.000 1.054 60 V CA 2.195 64.609 62.300 0.189 0.000 1.012 60 V CB -1.007 30.863 31.823 0.080 0.000 0.639 60 V HN 0.560 nan 8.190 nan 0.000 0.448 61 Q N -0.502 119.412 119.800 0.189 0.000 2.012 61 Q HA -0.336 4.002 4.340 -0.002 0.000 0.211 61 Q C 2.342 178.441 176.000 0.165 0.000 1.009 61 Q CA 2.357 58.263 55.803 0.172 0.000 0.866 61 Q CB -0.687 28.116 28.738 0.107 0.000 0.945 61 Q HN 0.825 nan 8.270 nan 0.000 0.414 62 H N 1.002 120.105 119.070 0.056 0.000 2.460 62 H HA -0.066 4.489 4.556 -0.002 0.000 0.297 62 H C 0.215 175.534 175.328 -0.014 0.000 1.103 62 H CA 1.449 57.510 56.048 0.021 0.000 1.292 62 H CB -0.002 29.778 29.762 0.030 0.000 1.376 62 H HN 0.217 nan 8.280 nan 0.000 0.531 63 S N 0.067 115.824 115.700 0.095 0.000 2.499 63 S HA 0.161 4.629 4.470 -0.002 0.000 0.279 63 S C 0.142 174.540 174.600 -0.337 0.000 1.219 63 S CA -0.491 57.674 58.200 -0.058 0.000 1.062 63 S CB 1.879 65.126 63.200 0.078 0.000 0.978 63 S HN 0.179 nan 8.310 nan 0.000 0.489 64 D N 2.122 122.314 120.400 -0.347 0.000 2.165 64 D HA 0.071 4.710 4.640 -0.002 0.000 0.213 64 D C 0.030 176.084 176.300 -0.410 0.000 0.983 64 D CA 0.790 54.540 54.000 -0.417 0.000 0.881 64 D CB -0.042 40.590 40.800 -0.280 0.000 1.028 64 D HN 0.457 nan 8.370 nan 0.000 0.457 65 V N 1.696 121.424 119.914 -0.310 0.000 2.406 65 V HA 0.263 4.382 4.120 -0.002 0.000 0.272 65 V C -0.608 175.269 176.094 -0.361 0.000 1.043 65 V CA -0.550 61.535 62.300 -0.358 0.000 0.915 65 V CB 1.335 32.921 31.823 -0.396 0.000 0.988 65 V HN 0.080 nan 8.190 nan 0.000 0.466 66 L N 6.862 127.867 121.223 -0.364 0.000 2.294 66 L HA 0.607 4.946 4.340 -0.002 0.000 0.283 66 L C -0.613 176.031 176.870 -0.377 0.000 1.015 66 L CA 0.135 54.819 54.840 -0.260 0.000 0.831 66 L CB 0.816 42.838 42.059 -0.062 0.000 1.217 66 L HN 0.412 nan 8.230 nan 0.000 0.420 67 F N 4.746 124.492 119.950 -0.340 0.000 2.370 67 F HA 0.484 5.010 4.527 -0.002 0.000 0.319 67 F C 0.242 176.013 175.800 -0.048 0.000 1.129 67 F CA -0.368 57.494 58.000 -0.231 0.000 1.109 67 F CB 0.934 39.691 39.000 -0.406 0.000 1.262 67 F HN 0.194 nan 8.300 nan 0.000 0.534 68 L N 2.580 123.939 121.223 0.227 0.000 2.457 68 L HA 0.451 4.789 4.340 -0.002 0.000 0.252 68 L C -0.501 176.482 176.870 0.189 0.000 1.132 68 L CA -0.497 54.442 54.840 0.166 0.000 0.938 68 L CB 0.890 43.000 42.059 0.086 0.000 1.246 68 L HN 0.680 nan 8.230 nan 0.000 0.476 69 A N 2.701 125.661 122.820 0.233 0.000 2.969 69 A HA 0.629 4.947 4.320 -0.002 0.000 0.328 69 A C 0.236 177.887 177.584 0.112 0.000 1.355 69 A CA -0.189 51.956 52.037 0.179 0.000 1.018 69 A CB 0.200 19.332 19.000 0.221 0.000 1.159 69 A HN 0.365 nan 8.150 nan 0.000 0.505 70 V N 1.381 121.337 119.914 0.070 0.000 3.374 70 V HA 0.183 4.302 4.120 -0.002 0.000 0.486 70 V C -0.340 175.753 176.094 -0.002 0.000 1.595 70 V CA -0.494 61.827 62.300 0.035 0.000 1.863 70 V CB -1.188 30.656 31.823 0.035 0.000 1.242 70 V HN 0.942 nan 8.190 nan 0.000 0.631 71 K N -0.742 119.655 120.400 -0.006 0.000 2.985 71 K HA -0.183 4.135 4.320 -0.002 0.000 0.599 71 K C -2.535 174.003 176.600 -0.104 0.000 2.574 71 K CA 0.392 56.651 56.287 -0.047 0.000 1.987 71 K CB -0.838 31.652 32.500 -0.016 0.000 2.747 71 K HN 0.160 nan 8.250 nan 0.000 0.148 72 P HA -0.086 nan 4.420 nan 0.000 0.218 72 P C 0.278 177.427 177.300 -0.251 0.000 1.152 72 P CA 0.974 63.925 63.100 -0.248 0.000 0.826 72 P CB 0.084 31.576 31.700 -0.346 0.000 0.790 73 H N -0.778 118.243 119.070 -0.082 0.000 2.696 73 H HA 0.079 4.633 4.556 -0.002 0.000 0.288 73 H C 1.016 176.147 175.328 -0.329 0.000 1.096 73 H CA 0.705 56.669 56.048 -0.140 0.000 1.202 73 H CB -0.255 29.442 29.762 -0.108 0.000 1.279 73 H HN 0.203 nan 8.280 nan 0.000 0.630 74 I N -1.276 119.150 120.570 -0.240 0.000 4.676 74 I HA -0.123 4.045 4.170 -0.002 0.000 0.306 74 I C 2.054 178.071 176.117 -0.167 0.000 1.178 74 I CA -0.128 60.924 61.300 -0.413 0.000 1.335 74 I CB -0.332 37.521 38.000 -0.244 0.000 1.541 74 I HN -0.001 nan 8.210 nan 0.000 0.469 75 I N 2.669 123.203 120.570 -0.060 0.000 2.178 75 I HA -0.274 3.895 4.170 -0.002 0.000 0.243 75 I C -0.164 176.010 176.117 0.095 0.000 1.019 75 I CA 2.676 63.989 61.300 0.020 0.000 1.294 75 I CB -2.468 35.538 38.000 0.011 0.000 0.996 75 I HN 0.138 nan 8.210 nan 0.000 0.415 76 P HA -0.179 nan 4.420 nan 0.000 0.212 76 P C 1.879 179.385 177.300 0.343 0.000 1.178 76 P CA 1.512 64.756 63.100 0.240 0.000 0.915 76 P CB -0.194 31.687 31.700 0.301 0.000 0.788 77 F N -0.604 119.379 119.950 0.056 0.000 2.024 77 F HA -0.257 4.269 4.527 -0.002 0.000 0.296 77 F C 2.438 178.267 175.800 0.049 0.000 1.137 77 F CA 0.826 58.858 58.000 0.054 0.000 1.200 77 F CB -1.923 37.108 39.000 0.052 0.000 0.954 77 F HN -0.154 nan 8.300 nan 0.000 0.497 78 I N 0.316 121.055 120.570 0.282 0.000 2.151 78 I HA -0.378 3.790 4.170 -0.002 0.000 0.236 78 I C 2.643 178.814 176.117 0.089 0.000 1.000 78 I CA 1.795 63.181 61.300 0.144 0.000 1.285 78 I CB -1.714 36.342 38.000 0.094 0.000 0.994 78 I HN 0.225 nan 8.210 nan 0.000 0.396 79 L N 0.184 121.460 121.223 0.088 0.000 2.034 79 L HA -0.252 4.086 4.340 -0.002 0.000 0.217 79 L C 0.951 177.851 176.870 0.050 0.000 1.077 79 L CA 1.549 56.419 54.840 0.051 0.000 0.769 79 L CB -0.786 41.335 42.059 0.104 0.000 0.890 79 L HN 0.319 nan 8.230 nan 0.000 0.435 80 D N 0.503 120.985 120.400 0.136 0.000 3.085 80 D HA 0.056 4.695 4.640 -0.002 0.000 0.243 80 D C 0.670 177.034 176.300 0.107 0.000 1.232 80 D CA 0.422 54.534 54.000 0.187 0.000 0.913 80 D CB 0.293 41.185 40.800 0.154 0.000 1.108 80 D HN 0.524 nan 8.370 nan 0.000 0.468 81 E N -0.903 119.310 120.200 0.022 0.000 2.534 81 E HA 0.128 4.477 4.350 -0.002 0.000 0.179 81 E C 1.145 177.699 176.600 -0.077 0.000 0.916 81 E CA 0.119 56.522 56.400 0.006 0.000 1.354 81 E CB 0.876 30.604 29.700 0.048 0.000 1.321 81 E HN 0.119 nan 8.360 nan 0.000 0.663 82 I N -0.613 119.836 120.570 -0.201 0.000 4.916 82 I HA 0.150 4.318 4.170 -0.002 0.000 0.335 82 I C 2.066 177.865 176.117 -0.531 0.000 1.274 82 I CA 0.234 61.372 61.300 -0.269 0.000 1.365 82 I CB 0.680 38.575 38.000 -0.175 0.000 1.395 82 I HN 0.087 nan 8.210 nan 0.000 0.485 83 G N 1.585 109.761 108.800 -1.040 0.000 2.517 83 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.222 83 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.222 83 G C 1.688 175.892 174.900 -1.161 0.000 1.109 83 G CA 1.218 45.194 45.100 -1.874 0.000 0.746 83 G HN 0.466 nan 8.290 nan 0.000 0.576 84 A N 0.525 122.937 122.820 -0.679 0.000 2.016 84 A HA 0.072 4.391 4.320 -0.002 0.000 0.217 84 A C 1.948 179.444 177.584 -0.147 0.000 1.162 84 A CA 1.697 53.672 52.037 -0.104 0.000 0.662 84 A CB -0.031 18.992 19.000 0.038 0.000 0.812 84 A HN 0.318 nan 8.150 nan 0.000 0.450 85 D N -0.186 120.071 120.400 -0.238 0.000 2.346 85 D HA 0.080 4.719 4.640 -0.002 0.000 0.206 85 D C 0.567 176.650 176.300 -0.361 0.000 1.001 85 D CA -0.018 53.845 54.000 -0.227 0.000 0.871 85 D CB 0.017 40.704 40.800 -0.189 0.000 0.943 85 D HN 0.224 nan 8.370 nan 0.000 0.518 86 I N 2.184 122.524 120.570 -0.384 0.000 2.948 86 I HA -0.077 4.091 4.170 -0.002 0.000 0.290 86 I C 0.836 176.772 176.117 -0.302 0.000 1.226 86 I CA 0.709 61.762 61.300 -0.413 0.000 1.413 86 I CB -0.106 37.728 38.000 -0.277 0.000 1.352 86 I HN 0.142 nan 8.210 nan 0.000 0.597 87 E N 3.550 123.602 120.200 -0.246 0.000 2.762 87 E HA 0.173 4.521 4.350 -0.002 0.000 0.384 87 E C -0.502 176.110 176.600 0.021 0.000 1.086 87 E CA -0.457 55.895 56.400 -0.079 0.000 0.769 87 E CB 0.384 30.042 29.700 -0.070 0.000 1.560 87 E HN 0.634 nan 8.360 nan 0.000 0.384 88 D N 2.051 122.452 120.400 0.001 0.000 4.400 88 D HA -0.440 4.199 4.640 -0.002 0.000 0.247 88 D C 1.691 178.008 176.300 0.028 0.000 1.182 88 D CA 2.827 56.831 54.000 0.006 0.000 2.203 88 D CB -0.995 39.803 40.800 -0.003 0.000 1.203 88 D HN 0.650 nan 8.370 nan 0.000 0.438 89 R N 2.487 123.018 120.500 0.051 0.000 2.105 89 R HA -0.116 4.223 4.340 -0.002 0.000 0.239 89 R C 0.952 177.252 176.300 -0.000 0.000 1.135 89 R CA 1.448 57.557 56.100 0.016 0.000 0.967 89 R CB -0.758 29.542 30.300 -0.000 0.000 0.861 89 R HN 0.375 nan 8.270 nan 0.000 0.442 90 H N 0.364 119.389 119.070 -0.076 0.000 3.001 90 H HA 0.091 4.646 4.556 -0.002 0.000 0.334 90 H C -0.339 174.928 175.328 -0.101 0.000 1.034 90 H CA 0.399 56.391 56.048 -0.094 0.000 1.420 90 H CB 0.555 30.264 29.762 -0.089 0.000 1.405 90 H HN 0.136 nan 8.280 nan 0.000 0.593 91 I N 4.429 124.955 120.570 -0.073 0.000 2.411 91 I HA 0.101 4.269 4.170 -0.002 0.000 0.284 91 I C -0.492 175.524 176.117 -0.168 0.000 1.012 91 I CA -0.540 60.690 61.300 -0.117 0.000 1.119 91 I CB 1.213 39.108 38.000 -0.175 0.000 1.261 91 I HN 0.262 nan 8.210 nan 0.000 0.448 92 V N 7.212 127.055 119.914 -0.119 0.000 2.385 92 V HA 0.239 4.358 4.120 -0.002 0.000 0.269 92 V C 0.382 176.359 176.094 -0.195 0.000 1.043 92 V CA -0.574 61.638 62.300 -0.147 0.000 0.906 92 V CB 1.706 33.488 31.823 -0.068 0.000 0.995 92 V HN 0.392 nan 8.190 nan 0.000 0.467 93 V N 4.848 124.554 119.914 -0.346 0.000 2.334 93 V HA 0.280 4.398 4.120 -0.002 0.000 0.267 93 V C 0.527 176.545 176.094 -0.127 0.000 1.040 93 V CA 0.060 62.157 62.300 -0.339 0.000 0.866 93 V CB 1.445 32.799 31.823 -0.781 0.000 1.019 93 V HN 0.867 nan 8.190 nan 0.000 0.468 94 S N 5.222 120.906 115.700 -0.027 0.000 2.461 94 S HA 0.318 4.786 4.470 -0.002 0.000 0.322 94 S C -0.233 174.413 174.600 0.078 0.000 1.063 94 S CA -0.531 57.692 58.200 0.039 0.000 1.120 94 S CB 0.102 63.315 63.200 0.022 0.000 0.968 94 S HN 0.783 nan 8.310 nan 0.000 0.467 95 c N 5.392 124.069 118.600 0.128 0.000 2.566 95 c HA 0.814 5.383 4.570 -0.002 0.000 0.300 95 c C 0.727 174.870 174.090 0.088 0.000 1.147 95 c CA -0.852 55.551 56.329 0.122 0.000 1.644 95 c CB -1.528 41.089 42.510 0.177 0.000 1.691 95 c HN 0.920 nan 8.230 nan 0.000 0.440 96 A N 1.262 124.113 122.820 0.052 0.000 2.387 96 A HA 0.947 5.266 4.320 -0.002 0.000 0.303 96 A C -0.138 177.446 177.584 -0.000 0.000 1.145 96 A CA -0.431 51.618 52.037 0.020 0.000 0.801 96 A CB 0.674 19.675 19.000 0.002 0.000 1.342 96 A HN 0.976 nan 8.150 nan 0.000 0.440 97 A N -0.317 122.487 122.820 -0.027 0.000 2.409 97 A HA 0.529 4.847 4.320 -0.002 0.000 0.267 97 A C 1.490 179.048 177.584 -0.044 0.000 1.127 97 A CA 0.761 52.779 52.037 -0.032 0.000 0.795 97 A CB -0.806 18.169 19.000 -0.042 0.000 1.061 97 A HN 2.753 nan 8.150 nan 0.000 0.502 98 G N 1.735 110.522 108.800 -0.021 0.000 3.078 98 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.227 98 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.227 98 G C 0.617 175.509 174.900 -0.012 0.000 1.306 98 G CA 0.216 45.305 45.100 -0.018 0.000 0.841 98 G HN 1.724 nan 8.290 nan 0.000 0.530 99 V N 3.754 123.655 119.914 -0.022 0.000 2.810 99 V HA 0.100 4.218 4.120 -0.002 0.000 0.290 99 V C 1.449 177.546 176.094 0.006 0.000 1.029 99 V CA 1.421 63.717 62.300 -0.008 0.000 1.219 99 V CB -0.808 31.009 31.823 -0.009 0.000 0.829 99 V HN 0.657 nan 8.190 nan 0.000 0.457 100 T N 5.962 120.521 114.554 0.010 0.000 2.802 100 T HA 0.223 4.572 4.350 -0.002 0.000 0.305 100 T C 1.403 176.112 174.700 0.015 0.000 1.053 100 T CA -0.334 61.773 62.100 0.012 0.000 1.058 100 T CB 1.147 70.022 68.868 0.012 0.000 0.988 100 T HN 0.492 nan 8.240 nan 0.000 0.539 101 I N 0.555 121.132 120.570 0.011 0.000 2.163 101 I HA -0.184 3.984 4.170 -0.002 0.000 0.240 101 I C 2.563 178.689 176.117 0.014 0.000 1.081 101 I CA 1.222 62.528 61.300 0.010 0.000 1.353 101 I CB -0.142 37.857 38.000 -0.001 0.000 1.054 101 I HN 0.614 nan 8.210 nan 0.000 0.407 102 S N 0.327 116.033 115.700 0.011 0.000 2.370 102 S HA -0.189 4.280 4.470 -0.002 0.000 0.226 102 S C 1.952 176.571 174.600 0.032 0.000 1.033 102 S CA 1.599 59.809 58.200 0.018 0.000 1.011 102 S CB -0.271 62.936 63.200 0.012 0.000 0.852 102 S HN 0.422 nan 8.310 nan 0.000 0.457 103 S N 0.744 116.462 115.700 0.031 0.000 2.488 103 S HA 0.004 4.473 4.470 -0.002 0.000 0.246 103 S C 1.453 176.085 174.600 0.052 0.000 0.992 103 S CA 0.871 59.095 58.200 0.040 0.000 0.963 103 S CB -0.228 62.992 63.200 0.034 0.000 0.754 103 S HN 0.450 nan 8.310 nan 0.000 0.519 104 I N -0.194 120.407 120.570 0.050 0.000 3.673 104 I HA 0.055 4.223 4.170 -0.002 0.000 0.281 104 I C 1.960 178.123 176.117 0.077 0.000 1.182 104 I CA 0.133 61.469 61.300 0.061 0.000 1.391 104 I CB 0.065 38.092 38.000 0.045 0.000 1.383 104 I HN 0.041 nan 8.210 nan 0.000 0.456 105 E N 1.643 121.883 120.200 0.067 0.000 2.219 105 E HA -0.260 4.089 4.350 -0.002 0.000 0.198 105 E C 1.785 178.450 176.600 0.109 0.000 0.998 105 E CA 1.249 57.704 56.400 0.092 0.000 0.818 105 E CB -0.023 29.705 29.700 0.048 0.000 0.741 105 E HN 0.467 nan 8.360 nan 0.000 0.477 106 K N 0.708 121.159 120.400 0.085 0.000 1.991 106 K HA -0.015 4.304 4.320 -0.002 0.000 0.208 106 K C 2.070 178.732 176.600 0.103 0.000 1.038 106 K CA 0.519 56.853 56.287 0.079 0.000 0.943 106 K CB -0.062 32.472 32.500 0.057 0.000 0.736 106 K HN -0.101 nan 8.250 nan 0.000 0.440 107 K N 0.974 121.445 120.400 0.118 0.000 2.520 107 K HA -0.101 4.217 4.320 -0.002 0.000 0.197 107 K C 1.747 178.542 176.600 0.324 0.000 1.044 107 K CA 0.767 57.164 56.287 0.182 0.000 0.938 107 K CB 0.038 32.640 32.500 0.171 0.000 0.767 107 K HN 0.181 nan 8.250 nan 0.000 0.481 108 L N -1.350 120.022 121.223 0.249 0.000 2.500 108 L HA 0.037 4.375 4.340 -0.002 0.000 0.219 108 L C 1.772 178.825 176.870 0.305 0.000 1.057 108 L CA 0.231 55.248 54.840 0.296 0.000 0.854 108 L CB 0.188 42.322 42.059 0.125 0.000 1.078 108 L HN -0.085 nan 8.230 nan 0.000 0.480 109 S N 0.779 116.588 115.700 0.182 0.000 2.555 109 S HA 0.013 4.482 4.470 -0.002 0.000 0.230 109 S C 1.855 176.494 174.600 0.064 0.000 0.978 109 S CA 0.781 59.047 58.200 0.110 0.000 0.934 109 S CB -0.017 63.243 63.200 0.100 0.000 0.766 109 S HN 0.401 nan 8.310 nan 0.000 0.533 110 A N -0.088 122.765 122.820 0.055 0.000 2.239 110 A HA 0.343 4.662 4.320 -0.002 0.000 0.209 110 A C 0.644 177.900 177.584 -0.547 0.000 1.171 110 A CA 0.650 52.549 52.037 -0.229 0.000 0.768 110 A CB -0.274 18.541 19.000 -0.309 0.000 0.790 110 A HN 0.425 nan 8.150 nan 0.000 0.478 111 F N -2.238 117.700 119.950 -0.019 0.000 2.041 111 F HA 0.478 5.004 4.527 -0.002 0.000 0.210 111 F C 0.550 176.325 175.800 -0.040 0.000 1.294 111 F CA -1.038 56.944 58.000 -0.029 0.000 1.229 111 F CB -0.451 38.529 39.000 -0.034 0.000 1.977 111 F HN -0.245 nan 8.300 nan 0.000 0.117 112 R N 2.367 122.996 120.500 0.215 0.000 2.583 112 R HA 0.050 4.389 4.340 -0.002 0.000 0.274 112 R C -2.014 174.294 176.300 0.013 0.000 0.998 112 R CA -0.643 55.493 56.100 0.059 0.000 1.081 112 R CB -0.171 30.133 30.300 0.006 0.000 0.940 112 R HN 0.036 nan 8.270 nan 0.000 0.413 113 P HA -0.180 nan 4.420 nan 0.000 0.211 113 P C -0.743 176.441 177.300 -0.193 0.000 1.181 113 P CA 1.855 64.908 63.100 -0.079 0.000 0.929 113 P CB 0.230 31.882 31.700 -0.079 0.000 0.789 114 A N -0.577 122.025 122.820 -0.363 0.000 2.508 114 A HA 0.451 4.770 4.320 -0.002 0.000 0.336 114 A C -2.455 174.780 177.584 -0.581 0.000 1.360 114 A CA -1.477 49.959 52.037 -1.003 0.000 0.841 114 A CB 0.100 18.468 19.000 -1.053 0.000 1.136 114 A HN 0.072 nan 8.150 nan 0.000 0.489 115 P HA 0.292 nan 4.420 nan 0.000 0.285 115 P C -0.791 176.609 177.300 0.166 0.000 1.259 115 P CA -0.328 62.781 63.100 0.016 0.000 0.794 115 P CB 1.032 32.766 31.700 0.055 0.000 0.940 116 R N 1.957 122.511 120.500 0.091 0.000 2.205 116 R HA 0.409 4.748 4.340 -0.002 0.000 0.342 116 R C -0.435 175.887 176.300 0.037 0.000 1.058 116 R CA -0.604 55.549 56.100 0.089 0.000 0.904 116 R CB 0.529 30.854 30.300 0.042 0.000 1.089 116 R HN 0.308 nan 8.270 nan 0.000 0.471 117 V N 4.962 124.900 119.914 0.041 0.000 2.495 117 V HA 0.434 4.553 4.120 -0.002 0.000 0.298 117 V C 0.006 176.098 176.094 -0.005 0.000 1.031 117 V CA -0.861 61.443 62.300 0.006 0.000 0.871 117 V CB 2.071 33.908 31.823 0.023 0.000 0.988 117 V HN 0.559 nan 8.190 nan 0.000 0.432 118 I N 4.261 124.815 120.570 -0.027 0.000 2.410 118 I HA 0.488 4.656 4.170 -0.002 0.000 0.286 118 I C 0.166 176.293 176.117 0.017 0.000 1.009 118 I CA -0.430 60.869 61.300 -0.002 0.000 1.111 118 I CB 1.670 39.643 38.000 -0.045 0.000 1.262 118 I HN 0.694 nan 8.210 nan 0.000 0.443 119 R N 4.987 125.519 120.500 0.053 0.000 2.500 119 R HA 0.631 4.969 4.340 -0.002 0.000 0.275 119 R C -0.590 175.772 176.300 0.103 0.000 1.051 119 R CA -0.093 56.042 56.100 0.059 0.000 1.088 119 R CB 1.432 31.758 30.300 0.043 0.000 1.063 119 R HN 0.865 nan 8.270 nan 0.000 0.511 120 c N 3.454 122.113 118.600 0.099 0.000 3.321 120 c HA 0.787 5.355 4.570 -0.002 0.000 0.329 120 c C -1.699 172.451 174.090 0.100 0.000 1.394 120 c CA -0.963 55.445 56.329 0.131 0.000 1.291 120 c CB 1.617 44.230 42.510 0.171 0.000 1.606 120 c HN 0.947 nan 8.230 nan 0.000 0.463 121 M N 3.120 122.777 119.600 0.095 0.000 2.378 121 M HA 0.771 5.250 4.480 -0.002 0.000 0.289 121 M C -0.322 176.013 176.300 0.058 0.000 1.136 121 M CA 0.368 55.706 55.300 0.063 0.000 0.917 121 M CB 2.089 34.714 32.600 0.040 0.000 1.669 121 M HN 1.385 nan 8.290 nan 0.000 0.461 122 T N 0.794 115.372 114.554 0.041 0.000 2.731 122 T HA 0.864 5.213 4.350 -0.002 0.000 0.300 122 T C -1.089 173.606 174.700 -0.009 0.000 1.283 122 T CA -0.921 61.190 62.100 0.019 0.000 1.005 122 T CB 1.283 70.161 68.868 0.017 0.000 1.420 122 T HN 0.843 nan 8.240 nan 0.000 0.503 123 N N -1.192 117.491 118.700 -0.029 0.000 2.545 123 N HA 0.507 5.245 4.740 -0.002 0.000 0.289 123 N C 0.904 176.380 175.510 -0.057 0.000 1.279 123 N CA -0.661 52.360 53.050 -0.048 0.000 0.824 123 N CB 0.363 38.813 38.487 -0.061 0.000 1.395 123 N HN 0.571 nan 8.380 nan 0.000 0.526 124 T N -0.894 113.633 114.554 -0.045 0.000 2.708 124 T HA -0.053 4.295 4.350 -0.002 0.000 0.266 124 T C -1.067 173.607 174.700 -0.043 0.000 1.037 124 T CA 1.396 63.481 62.100 -0.024 0.000 1.146 124 T CB -1.277 67.619 68.868 0.047 0.000 0.865 124 T HN 0.604 nan 8.240 nan 0.000 0.435 125 P HA 0.004 nan 4.420 nan 0.000 0.231 125 P C 1.104 178.360 177.300 -0.074 0.000 1.154 125 P CA 0.470 63.551 63.100 -0.031 0.000 0.762 125 P CB -0.511 31.169 31.700 -0.032 0.000 0.790 126 V N -0.361 119.486 119.914 -0.112 0.000 3.241 126 V HA -0.128 3.990 4.120 -0.002 0.000 0.269 126 V C 2.518 178.472 176.094 -0.234 0.000 1.151 126 V CA 1.114 63.311 62.300 -0.173 0.000 1.158 126 V CB -0.800 30.896 31.823 -0.212 0.000 0.764 126 V HN 0.032 nan 8.190 nan 0.000 0.508 127 V N -0.526 119.263 119.914 -0.208 0.000 2.970 127 V HA -0.035 4.083 4.120 -0.002 0.000 0.260 127 V C 1.219 177.208 176.094 -0.176 0.000 1.100 127 V CA 1.092 63.234 62.300 -0.262 0.000 1.122 127 V CB 0.120 31.815 31.823 -0.213 0.000 0.721 127 V HN 0.469 nan 8.190 nan 0.000 0.483 128 V N 0.238 120.085 119.914 -0.112 0.000 2.711 128 V HA 0.402 4.521 4.120 -0.002 0.000 0.335 128 V C 0.838 176.897 176.094 -0.058 0.000 1.235 128 V CA 0.289 62.548 62.300 -0.068 0.000 1.250 128 V CB -0.224 31.584 31.823 -0.025 0.000 1.469 128 V HN 0.505 nan 8.190 nan 0.000 0.646 129 R N 0.907 121.354 120.500 -0.088 0.000 2.064 129 R HA -0.213 4.126 4.340 -0.002 0.000 0.083 129 R C 0.173 176.448 176.300 -0.043 0.000 0.934 129 R CA 1.998 58.060 56.100 -0.063 0.000 1.811 129 R CB -0.995 29.290 30.300 -0.024 0.000 0.414 129 R HN 0.506 nan 8.270 nan 0.000 0.707 130 E N 2.109 122.303 120.200 -0.010 0.000 3.298 130 E HA 0.042 4.390 4.350 -0.002 0.000 0.224 130 E C 0.089 176.688 176.600 -0.002 0.000 1.033 130 E CA 1.734 58.141 56.400 0.012 0.000 0.929 130 E CB -0.497 29.210 29.700 0.013 0.000 0.920 130 E HN 0.467 nan 8.360 nan 0.000 0.564 131 G N 0.513 109.324 108.800 0.018 0.000 2.719 131 G HA2 0.584 4.543 3.960 -0.002 0.000 0.298 131 G HA3 0.584 4.543 3.960 -0.002 0.000 0.298 131 G C -1.186 173.756 174.900 0.069 0.000 1.411 131 G CA -0.294 44.809 45.100 0.005 0.000 0.991 131 G HN 0.439 nan 8.290 nan 0.000 0.509 132 A N 1.491 124.359 122.820 0.080 0.000 2.253 132 A HA 0.786 5.105 4.320 -0.002 0.000 0.316 132 A C 0.427 178.049 177.584 0.063 0.000 1.327 132 A CA -0.142 51.993 52.037 0.165 0.000 0.917 132 A CB 0.332 19.440 19.000 0.179 0.000 1.162 132 A HN 1.561 nan 8.150 nan 0.000 0.535 133 T N -0.069 114.473 114.554 -0.019 0.000 2.841 133 T HA 0.676 5.025 4.350 -0.002 0.000 0.285 133 T C -0.680 173.983 174.700 -0.062 0.000 0.991 133 T CA -0.579 61.511 62.100 -0.016 0.000 0.966 133 T CB 1.130 70.005 68.868 0.012 0.000 0.962 133 T HN 0.495 nan 8.240 nan 0.000 0.438 134 V N 4.064 123.987 119.914 0.014 0.000 2.769 134 V HA 0.805 4.924 4.120 -0.002 0.000 0.312 134 V C -1.210 174.935 176.094 0.085 0.000 1.061 134 V CA -1.152 61.129 62.300 -0.031 0.000 0.931 134 V CB 1.629 33.427 31.823 -0.042 0.000 1.010 134 V HN 1.056 nan 8.190 nan 0.000 0.433 135 Y N 1.121 121.395 120.300 -0.043 0.000 2.479 135 Y HA 0.885 5.433 4.550 -0.002 0.000 0.338 135 Y C -0.434 175.451 175.900 -0.024 0.000 1.055 135 Y CA -1.253 56.833 58.100 -0.024 0.000 1.023 135 Y CB 1.342 39.789 38.460 -0.021 0.000 1.287 135 Y HN 0.754 nan 8.280 nan 0.000 0.447 136 A N 2.720 125.584 122.820 0.072 0.000 2.274 136 A HA 0.565 4.884 4.320 -0.002 0.000 0.309 136 A C -0.006 177.640 177.584 0.103 0.000 1.226 136 A CA -0.544 51.505 52.037 0.019 0.000 0.853 136 A CB 0.784 19.785 19.000 0.002 0.000 1.146 136 A HN 0.858 nan 8.150 nan 0.000 0.518 137 T N 2.311 116.921 114.554 0.094 0.000 2.884 137 T HA 0.481 4.830 4.350 -0.002 0.000 0.298 137 T C 1.052 175.768 174.700 0.027 0.000 0.998 137 T CA 0.495 62.653 62.100 0.095 0.000 1.124 137 T CB 0.278 69.204 68.868 0.098 0.000 0.931 137 T HN 0.997 nan 8.240 nan 0.000 0.531 138 G N 3.066 111.873 108.800 0.012 0.000 2.583 138 G HA2 0.200 4.159 3.960 -0.002 0.000 0.275 138 G HA3 0.200 4.159 3.960 -0.002 0.000 0.275 138 G C 1.158 176.012 174.900 -0.076 0.000 1.342 138 G CA 0.012 45.095 45.100 -0.028 0.000 1.030 138 G HN 0.772 nan 8.290 nan 0.000 0.520 139 T N -0.251 114.194 114.554 -0.182 0.000 2.770 139 T HA -0.056 4.293 4.350 -0.002 0.000 0.263 139 T C 1.978 176.506 174.700 -0.286 0.000 1.039 139 T CA 1.445 63.365 62.100 -0.300 0.000 1.142 139 T CB -0.259 68.281 68.868 -0.547 0.000 0.868 139 T HN 0.515 nan 8.240 nan 0.000 0.435 140 H N 1.168 120.241 119.070 0.006 0.000 2.525 140 H HA 0.459 5.014 4.556 -0.002 0.000 0.275 140 H C 1.381 176.708 175.328 -0.002 0.000 0.984 140 H CA 0.133 56.183 56.048 0.002 0.000 1.264 140 H CB -0.611 29.153 29.762 0.003 0.000 1.432 140 H HN 0.308 nan 8.280 nan 0.000 0.549 141 A N 2.931 125.792 122.820 0.068 0.000 2.550 141 A HA -0.065 4.254 4.320 -0.002 0.000 0.263 141 A C 0.582 178.183 177.584 0.028 0.000 1.065 141 A CA 0.168 52.227 52.037 0.036 0.000 0.786 141 A CB -0.354 18.656 19.000 0.016 0.000 0.985 141 A HN 0.397 nan 8.150 nan 0.000 0.518 142 Q N 1.627 121.442 119.800 0.024 0.000 2.421 142 Q HA 0.135 4.474 4.340 -0.002 0.000 0.255 142 Q C 1.115 177.122 176.000 0.012 0.000 1.013 142 Q CA -0.315 55.499 55.803 0.018 0.000 0.895 142 Q CB 0.811 29.555 28.738 0.010 0.000 1.271 142 Q HN 0.590 nan 8.270 nan 0.000 0.460 143 V N 1.614 121.536 119.914 0.014 0.000 3.186 143 V HA -0.197 3.922 4.120 -0.002 0.000 0.270 143 V C 1.426 177.526 176.094 0.011 0.000 1.149 143 V CA 1.459 63.769 62.300 0.017 0.000 1.160 143 V CB -0.589 31.242 31.823 0.014 0.000 0.758 143 V HN 0.658 nan 8.190 nan 0.000 0.516 144 E N -0.480 119.720 120.200 0.000 0.000 2.307 144 E HA -0.039 4.310 4.350 -0.002 0.000 0.195 144 E C 1.721 178.305 176.600 -0.026 0.000 0.975 144 E CA 0.449 56.843 56.400 -0.010 0.000 0.878 144 E CB -0.091 29.600 29.700 -0.014 0.000 0.845 144 E HN 0.613 nan 8.360 nan 0.000 0.488 145 D N 0.789 121.171 120.400 -0.030 0.000 2.178 145 D HA -0.080 4.558 4.640 -0.002 0.000 0.202 145 D C 1.919 178.173 176.300 -0.077 0.000 0.974 145 D CA 1.156 55.120 54.000 -0.061 0.000 0.841 145 D CB -0.211 40.555 40.800 -0.057 0.000 0.953 145 D HN 0.209 nan 8.370 nan 0.000 0.478 146 G N 1.616 110.401 108.800 -0.025 0.000 2.545 146 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.217 146 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.217 146 G C 1.669 176.544 174.900 -0.043 0.000 1.218 146 G CA 0.620 45.724 45.100 0.007 0.000 0.787 146 G HN 0.215 nan 8.290 nan 0.000 0.571 147 R N -0.541 119.955 120.500 -0.007 0.000 2.133 147 R HA -0.133 4.205 4.340 -0.002 0.000 0.247 147 R C 2.492 178.760 176.300 -0.053 0.000 1.151 147 R CA 1.444 57.536 56.100 -0.012 0.000 0.971 147 R CB -0.514 29.783 30.300 -0.005 0.000 0.866 147 R HN 0.393 nan 8.270 nan 0.000 0.447 148 L N 0.367 121.541 121.223 -0.082 0.000 2.023 148 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 148 L C 2.336 179.117 176.870 -0.148 0.000 1.073 148 L CA 1.616 56.395 54.840 -0.102 0.000 0.745 148 L CB -0.564 41.429 42.059 -0.109 0.000 0.900 148 L HN 0.085 nan 8.230 nan 0.000 0.435 149 M N 0.159 119.621 119.600 -0.230 0.000 2.110 149 M HA -0.285 4.193 4.480 -0.002 0.000 0.257 149 M C 2.141 178.243 176.300 -0.330 0.000 1.071 149 M CA 2.475 57.569 55.300 -0.344 0.000 1.096 149 M CB -0.882 31.369 32.600 -0.580 0.000 1.300 149 M HN 0.471 nan 8.290 nan 0.000 0.411 150 E N -0.567 119.405 120.200 -0.381 0.000 2.000 150 E HA -0.287 4.062 4.350 -0.002 0.000 0.199 150 E C 2.084 178.656 176.600 -0.046 0.000 1.011 150 E CA 2.042 58.341 56.400 -0.169 0.000 0.836 150 E CB -0.452 29.260 29.700 0.020 0.000 0.778 150 E HN 0.712 nan 8.360 nan 0.000 0.462 151 Q N -0.196 119.589 119.800 -0.026 0.000 2.250 151 Q HA -0.271 4.068 4.340 -0.002 0.000 0.215 151 Q C 2.265 178.283 176.000 0.029 0.000 1.002 151 Q CA 1.698 57.503 55.803 0.004 0.000 0.910 151 Q CB -0.300 28.433 28.738 -0.008 0.000 0.939 151 Q HN 0.322 nan 8.270 nan 0.000 0.416 152 L N 0.028 121.262 121.223 0.019 0.000 1.961 152 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 152 L C 1.895 178.932 176.870 0.279 0.000 1.075 152 L CA 1.766 56.665 54.840 0.097 0.000 0.749 152 L CB -0.527 41.551 42.059 0.031 0.000 0.890 152 L HN 0.137 nan 8.230 nan 0.000 0.433 153 L N -0.826 120.541 121.223 0.240 0.000 2.313 153 L HA 0.013 4.352 4.340 -0.002 0.000 0.214 153 L C 2.446 179.367 176.870 0.085 0.000 1.119 153 L CA 1.021 55.991 54.840 0.216 0.000 0.809 153 L CB -0.952 41.208 42.059 0.167 0.000 0.933 153 L HN 0.171 nan 8.230 nan 0.000 0.449 154 S N -0.672 115.065 115.700 0.062 0.000 2.383 154 S HA -0.197 4.272 4.470 -0.002 0.000 0.229 154 S C 2.142 176.776 174.600 0.057 0.000 1.030 154 S CA 1.515 59.739 58.200 0.040 0.000 1.002 154 S CB -0.263 62.961 63.200 0.041 0.000 0.829 154 S HN 0.462 nan 8.310 nan 0.000 0.467 155 S N 0.304 116.054 115.700 0.083 0.000 2.465 155 S HA -0.020 4.448 4.470 -0.002 0.000 0.241 155 S C 0.491 175.117 174.600 0.043 0.000 1.000 155 S CA 0.583 58.833 58.200 0.084 0.000 0.964 155 S CB 0.045 63.332 63.200 0.144 0.000 0.763 155 S HN 0.274 nan 8.310 nan 0.000 0.512 156 V N 1.041 120.958 119.914 0.004 0.000 2.558 156 V HA 0.648 4.767 4.120 -0.002 0.000 0.261 156 V C 0.289 176.349 176.094 -0.056 0.000 0.958 156 V CA -0.004 62.250 62.300 -0.078 0.000 0.852 156 V CB 0.131 31.802 31.823 -0.253 0.000 1.067 156 V HN 0.464 nan 8.190 nan 0.000 0.468 157 G N 2.780 111.582 108.800 0.003 0.000 2.566 157 G HA2 -0.025 3.933 3.960 -0.002 0.000 0.599 157 G HA3 -0.025 3.933 3.960 -0.002 0.000 0.599 157 G C -0.834 174.133 174.900 0.111 0.000 1.292 157 G CA -0.432 44.697 45.100 0.049 0.000 0.922 157 G HN 0.932 nan 8.290 nan 0.000 0.514 158 F N 0.448 120.404 119.950 0.010 0.000 2.429 158 F HA 0.660 5.185 4.527 -0.003 0.000 0.348 158 F C 0.591 176.419 175.800 0.046 0.000 1.109 158 F CA -0.525 57.488 58.000 0.022 0.000 1.232 158 F CB 1.053 40.060 39.000 0.011 0.000 1.157 158 F HN 0.886 nan 8.300 nan 0.000 0.564 159 C N 5.094 123.900 119.300 -0.822 0.000 2.782 159 C HA 0.849 5.307 4.460 -0.002 0.000 0.328 159 C C -1.126 173.450 174.990 -0.690 0.000 1.145 159 C CA 0.100 58.716 59.018 -0.669 0.000 1.358 159 C CB 0.924 28.571 27.740 -0.156 0.000 1.841 159 C HN 1.050 nan 8.230 nan 0.000 0.477 160 T N 3.588 117.840 114.554 -0.503 0.000 2.977 160 T HA 0.329 4.677 4.350 -0.002 0.000 0.345 160 T C -1.350 173.040 174.700 -0.516 0.000 1.562 160 T CA -0.624 61.280 62.100 -0.326 0.000 1.090 160 T CB 1.419 70.155 68.868 -0.219 0.000 1.383 160 T HN 0.875 nan 8.240 nan 0.000 0.484 161 E N 1.183 120.941 120.200 -0.736 0.000 2.319 161 E HA 0.739 5.088 4.350 -0.002 0.000 0.268 161 E C -0.967 175.372 176.600 -0.435 0.000 1.050 161 E CA -0.709 55.072 56.400 -1.032 0.000 0.878 161 E CB 1.112 30.206 29.700 -1.011 0.000 1.066 161 E HN 0.262 nan 8.360 nan 0.000 0.406 162 V N 1.131 120.843 119.914 -0.336 0.000 3.087 162 V HA 0.151 4.270 4.120 -0.002 0.000 0.306 162 V C -0.782 175.242 176.094 -0.116 0.000 1.187 162 V CA -1.096 61.105 62.300 -0.165 0.000 0.999 162 V CB 2.019 33.776 31.823 -0.111 0.000 1.049 162 V HN 0.823 nan 8.190 nan 0.000 0.431 163 E N 1.428 121.584 120.200 -0.073 0.000 2.415 163 E HA -0.003 4.345 4.350 -0.002 0.000 0.260 163 E C 1.182 177.758 176.600 -0.040 0.000 1.016 163 E CA 0.682 57.052 56.400 -0.049 0.000 0.924 163 E CB 0.620 30.299 29.700 -0.034 0.000 0.961 163 E HN 0.717 nan 8.360 nan 0.000 0.459 164 E N 3.497 123.677 120.200 -0.033 0.000 2.253 164 E HA -0.295 4.053 4.350 -0.002 0.000 0.202 164 E C 0.671 177.263 176.600 -0.013 0.000 1.014 164 E CA 1.631 58.019 56.400 -0.020 0.000 0.823 164 E CB 0.091 29.784 29.700 -0.012 0.000 0.736 164 E HN 0.677 nan 8.360 nan 0.000 0.478 165 D N -0.127 120.264 120.400 -0.014 0.000 2.392 165 D HA -0.156 4.482 4.640 -0.002 0.000 0.228 165 D C 1.592 177.888 176.300 -0.007 0.000 1.003 165 D CA 0.515 54.510 54.000 -0.009 0.000 0.917 165 D CB -0.108 40.687 40.800 -0.008 0.000 0.890 165 D HN 0.402 nan 8.370 nan 0.000 0.532 166 L N -0.518 120.699 121.223 -0.010 0.000 2.575 166 L HA 0.099 4.438 4.340 -0.002 0.000 0.228 166 L C 2.141 179.011 176.870 -0.001 0.000 1.075 166 L CA -0.321 54.515 54.840 -0.006 0.000 0.867 166 L CB 0.064 42.117 42.059 -0.010 0.000 1.097 166 L HN -0.126 nan 8.230 nan 0.000 0.485 167 I N 1.276 121.844 120.570 -0.003 0.000 2.185 167 I HA -0.329 3.840 4.170 -0.002 0.000 0.246 167 I C 1.845 177.967 176.117 0.009 0.000 1.088 167 I CA 1.863 63.165 61.300 0.004 0.000 1.347 167 I CB -0.925 37.078 38.000 0.006 0.000 1.041 167 I HN 0.300 nan 8.210 nan 0.000 0.415 168 D N 0.811 121.215 120.400 0.007 0.000 2.123 168 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 168 D C 2.281 178.590 176.300 0.014 0.000 0.992 168 D CA 1.691 55.697 54.000 0.009 0.000 0.833 168 D CB -0.047 40.758 40.800 0.009 0.000 0.954 168 D HN 0.389 nan 8.370 nan 0.000 0.455 169 A N 0.200 123.028 122.820 0.014 0.000 1.855 169 A HA -0.103 4.216 4.320 -0.002 0.000 0.215 169 A C 2.145 179.743 177.584 0.024 0.000 1.191 169 A CA 0.907 52.955 52.037 0.019 0.000 0.613 169 A CB -0.785 18.224 19.000 0.014 0.000 0.829 169 A HN 0.135 nan 8.150 nan 0.000 0.442 170 V N 0.968 120.895 119.914 0.021 0.000 3.362 170 V HA -0.166 3.953 4.120 -0.002 0.000 0.275 170 V C 1.951 178.059 176.094 0.023 0.000 1.208 170 V CA 2.009 64.325 62.300 0.028 0.000 1.195 170 V CB -1.662 30.177 31.823 0.027 0.000 0.843 170 V HN 0.667 nan 8.190 nan 0.000 0.556 171 T N -0.393 114.171 114.554 0.018 0.000 3.056 171 T HA 0.110 4.458 4.350 -0.002 0.000 0.241 171 T C 1.996 176.700 174.700 0.007 0.000 1.006 171 T CA 0.745 62.847 62.100 0.004 0.000 1.115 171 T CB -0.018 68.853 68.868 0.004 0.000 0.939 171 T HN 0.512 nan 8.240 nan 0.000 0.462 172 G N 1.173 109.996 108.800 0.037 0.000 2.470 172 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.220 172 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.220 172 G C 1.221 176.211 174.900 0.151 0.000 1.121 172 G CA 0.640 45.791 45.100 0.085 0.000 0.766 172 G HN 0.309 nan 8.290 nan 0.000 0.553 173 L N 0.655 121.936 121.223 0.096 0.000 2.597 173 L HA 0.253 4.591 4.340 -0.002 0.000 0.188 173 L C 2.930 179.835 176.870 0.058 0.000 1.333 173 L CA 1.736 56.650 54.840 0.124 0.000 1.543 173 L CB -0.553 41.548 42.059 0.072 0.000 1.504 173 L HN 0.132 nan 8.230 nan 0.000 0.813 174 S N -0.527 115.189 115.700 0.026 0.000 2.474 174 S HA -0.008 4.460 4.470 -0.002 0.000 0.235 174 S C 1.791 176.357 174.600 -0.056 0.000 0.997 174 S CA 0.548 58.743 58.200 -0.007 0.000 0.949 174 S CB -1.257 61.964 63.200 0.034 0.000 0.766 174 S HN 0.595 nan 8.310 nan 0.000 0.517 175 G N 2.353 111.120 108.800 -0.055 0.000 2.556 175 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.215 175 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.215 175 G C 1.472 176.275 174.900 -0.162 0.000 1.258 175 G CA 0.940 45.995 45.100 -0.076 0.000 0.811 175 G HN 0.769 nan 8.290 nan 0.000 0.557 176 S N 0.923 116.470 115.700 -0.253 0.000 2.634 176 S HA 0.295 4.764 4.470 -0.002 0.000 0.221 176 S C 2.056 176.099 174.600 -0.927 0.000 0.952 176 S CA 0.639 58.568 58.200 -0.452 0.000 0.930 176 S CB 0.464 63.433 63.200 -0.385 0.000 0.780 176 S HN 0.515 nan 8.310 nan 0.000 0.498 177 G N 3.497 111.924 108.800 -0.621 0.000 2.511 177 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.216 177 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.216 177 G C -0.732 173.921 174.900 -0.412 0.000 1.218 177 G CA 0.874 45.690 45.100 -0.473 0.000 0.788 177 G HN 0.457 nan 8.290 nan 0.000 0.560 178 P HA -0.217 nan 4.420 nan 0.000 0.217 178 P C 2.294 179.219 177.300 -0.624 0.000 1.162 178 P CA 2.480 65.240 63.100 -0.567 0.000 0.901 178 P CB -0.278 31.101 31.700 -0.534 0.000 0.793 179 A N -1.591 120.999 122.820 -0.383 0.000 1.940 179 A HA -0.295 4.023 4.320 -0.002 0.000 0.221 179 A C 2.150 179.748 177.584 0.023 0.000 1.190 179 A CA 1.958 53.939 52.037 -0.093 0.000 0.647 179 A CB -2.003 16.928 19.000 -0.114 0.000 0.821 179 A HN 0.255 nan 8.150 nan 0.000 0.457 180 Y N -0.511 119.749 120.300 -0.067 0.000 2.014 180 Y HA -0.226 4.323 4.550 -0.003 0.000 0.270 180 Y C 3.088 178.969 175.900 -0.033 0.000 1.145 180 Y CA 0.644 58.717 58.100 -0.045 0.000 1.106 180 Y CB -0.659 37.760 38.460 -0.069 0.000 0.968 180 Y HN 0.391 nan 8.280 nan 0.000 0.484 181 A N 0.803 123.666 122.820 0.072 0.000 1.870 181 A HA -0.273 4.045 4.320 -0.002 0.000 0.219 181 A C 2.047 179.704 177.584 0.123 0.000 1.224 181 A CA 2.100 54.149 52.037 0.020 0.000 0.650 181 A CB -1.626 17.297 19.000 -0.129 0.000 0.836 181 A HN 0.527 nan 8.150 nan 0.000 0.454 182 F N 0.024 120.013 119.950 0.064 0.000 2.039 182 F HA -0.315 4.211 4.527 -0.001 0.000 0.296 182 F C 2.883 178.717 175.800 0.057 0.000 1.119 182 F CA 1.565 59.594 58.000 0.048 0.000 1.211 182 F CB -1.028 37.990 39.000 0.031 0.000 0.956 182 F HN 0.211 nan 8.300 nan 0.000 0.496 183 T N -0.116 114.611 114.554 0.289 0.000 2.778 183 T HA -0.255 4.093 4.350 -0.002 0.000 0.269 183 T C 1.878 176.670 174.700 0.152 0.000 1.050 183 T CA 1.082 63.293 62.100 0.184 0.000 1.137 183 T CB -0.555 68.409 68.868 0.160 0.000 0.860 183 T HN 0.404 nan 8.240 nan 0.000 0.468 184 A N 1.277 124.193 122.820 0.161 0.000 1.825 184 A HA 0.046 4.365 4.320 -0.002 0.000 0.214 184 A C 2.202 179.863 177.584 0.129 0.000 1.206 184 A CA 1.219 53.343 52.037 0.145 0.000 0.609 184 A CB -0.993 18.097 19.000 0.150 0.000 0.851 184 A HN 0.393 nan 8.150 nan 0.000 0.445 185 L N 0.194 121.501 121.223 0.140 0.000 2.010 185 L HA -0.318 4.021 4.340 -0.002 0.000 0.219 185 L C 2.320 179.245 176.870 0.092 0.000 1.077 185 L CA 2.377 57.288 54.840 0.118 0.000 0.773 185 L CB -0.870 41.280 42.059 0.151 0.000 0.892 185 L HN 0.585 nan 8.230 nan 0.000 0.436 186 D N -0.678 119.780 120.400 0.098 0.000 2.106 186 D HA -0.237 4.401 4.640 -0.002 0.000 0.191 186 D C 2.152 178.486 176.300 0.057 0.000 0.997 186 D CA 1.552 55.591 54.000 0.064 0.000 0.834 186 D CB -0.062 40.775 40.800 0.062 0.000 0.956 186 D HN 0.314 nan 8.370 nan 0.000 0.448 187 A N 0.272 123.134 122.820 0.070 0.000 1.873 187 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 187 A C 2.491 180.104 177.584 0.048 0.000 1.193 187 A CA 1.597 53.670 52.037 0.061 0.000 0.629 187 A CB -1.073 17.974 19.000 0.079 0.000 0.826 187 A HN 0.398 nan 8.150 nan 0.000 0.447 188 L N -0.865 120.390 121.223 0.054 0.000 2.013 188 L HA -0.281 4.057 4.340 -0.002 0.000 0.212 188 L C 3.153 180.040 176.870 0.028 0.000 1.073 188 L CA 1.273 56.135 54.840 0.037 0.000 0.753 188 L CB -0.836 41.248 42.059 0.042 0.000 0.890 188 L HN 0.488 nan 8.230 nan 0.000 0.432 189 A N 0.218 123.058 122.820 0.032 0.000 1.903 189 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 189 A C 1.911 179.505 177.584 0.017 0.000 1.191 189 A CA 2.357 54.407 52.037 0.023 0.000 0.638 189 A CB -0.695 18.318 19.000 0.022 0.000 0.823 189 A HN 0.416 nan 8.150 nan 0.000 0.451 190 D N -0.461 119.951 120.400 0.019 0.000 2.092 190 D HA -0.110 4.528 4.640 -0.002 0.000 0.193 190 D C 2.132 178.439 176.300 0.011 0.000 0.994 190 D CA 1.603 55.612 54.000 0.015 0.000 0.828 190 D CB -1.041 39.770 40.800 0.018 0.000 0.963 190 D HN 0.432 nan 8.370 nan 0.000 0.450 191 G N 0.590 109.397 108.800 0.012 0.000 2.586 191 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.218 191 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.218 191 G C 1.766 176.668 174.900 0.004 0.000 1.216 191 G CA 1.619 46.722 45.100 0.006 0.000 0.786 191 G HN 0.426 nan 8.290 nan 0.000 0.583 192 G N -0.118 108.686 108.800 0.006 0.000 2.475 192 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.220 192 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.220 192 G C 1.759 176.661 174.900 0.003 0.000 1.125 192 G CA 1.375 46.478 45.100 0.004 0.000 0.755 192 G HN 0.399 nan 8.290 nan 0.000 0.565 193 V N 0.332 120.249 119.914 0.005 0.000 2.407 193 V HA -0.060 4.059 4.120 -0.002 0.000 0.245 193 V C 2.657 178.752 176.094 0.002 0.000 1.041 193 V CA 1.917 64.219 62.300 0.003 0.000 1.040 193 V CB -0.303 31.522 31.823 0.004 0.000 0.671 193 V HN 0.340 nan 8.190 nan 0.000 0.455 194 K N -0.384 120.018 120.400 0.002 0.000 2.113 194 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 194 K C 1.831 178.431 176.600 -0.001 0.000 1.047 194 K CA 1.527 57.814 56.287 0.001 0.000 0.928 194 K CB -0.126 32.375 32.500 0.002 0.000 0.716 194 K HN 0.251 nan 8.250 nan 0.000 0.446 195 M N -0.467 119.133 119.600 -0.001 0.000 2.682 195 M HA 0.068 4.547 4.480 -0.002 0.000 0.235 195 M C 0.958 177.256 176.300 -0.003 0.000 1.114 195 M CA 0.674 55.972 55.300 -0.003 0.000 1.053 195 M CB -0.285 32.313 32.600 -0.004 0.000 1.599 195 M HN 0.411 nan 8.290 nan 0.000 0.520 196 G N 0.099 108.899 108.800 -0.002 0.000 2.131 196 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.223 196 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.223 196 G C 0.035 174.934 174.900 -0.001 0.000 0.990 196 G CA -0.263 44.836 45.100 -0.002 0.000 0.671 196 G HN 0.432 nan 8.290 nan 0.000 0.521 197 L N 1.812 123.035 121.223 -0.000 0.000 2.418 197 L HA 0.439 4.777 4.340 -0.002 0.000 0.265 197 L C -1.141 175.729 176.870 0.000 0.000 1.143 197 L CA -2.049 52.791 54.840 0.000 0.000 0.809 197 L CB 0.700 42.760 42.059 0.001 0.000 1.124 197 L HN -0.002 nan 8.230 nan 0.000 0.456 198 P HA 0.072 nan 4.420 nan 0.000 0.271 198 P C -0.076 177.224 177.300 0.001 0.000 1.216 198 P CA -0.431 62.669 63.100 -0.000 0.000 0.776 198 P CB 1.203 32.903 31.700 -0.001 0.000 0.881 199 R N 4.012 124.512 120.500 0.000 0.000 2.171 199 R HA -0.222 4.116 4.340 -0.002 0.000 0.232 199 R C 2.365 178.665 176.300 0.001 0.000 1.116 199 R CA 2.265 58.365 56.100 0.001 0.000 0.901 199 R CB -1.004 29.295 30.300 -0.002 0.000 0.850 199 R HN 0.454 nan 8.270 nan 0.000 0.431 200 R N -0.170 120.329 120.500 -0.001 0.000 2.171 200 R HA -0.243 4.096 4.340 -0.002 0.000 0.232 200 R C 2.304 178.606 176.300 0.003 0.000 1.116 200 R CA 2.043 58.142 56.100 -0.001 0.000 0.901 200 R CB -1.336 28.963 30.300 -0.002 0.000 0.850 200 R HN 0.294 nan 8.270 nan 0.000 0.431 201 L N 0.813 122.038 121.223 0.002 0.000 2.058 201 L HA -0.343 3.996 4.340 -0.002 0.000 0.226 201 L C 2.288 179.162 176.870 0.006 0.000 1.089 201 L CA 2.485 57.327 54.840 0.004 0.000 0.799 201 L CB -0.894 41.166 42.059 0.002 0.000 0.900 201 L HN 0.346 nan 8.230 nan 0.000 0.442 202 A N -1.202 121.621 122.820 0.006 0.000 1.834 202 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 202 A C 2.231 179.824 177.584 0.014 0.000 1.203 202 A CA 2.464 54.507 52.037 0.009 0.000 0.621 202 A CB -1.430 17.575 19.000 0.008 0.000 0.841 202 A HN 0.338 nan 8.150 nan 0.000 0.446 203 V N 0.625 120.548 119.914 0.014 0.000 2.418 203 V HA -0.344 3.775 4.120 -0.002 0.000 0.258 203 V C 2.642 178.750 176.094 0.024 0.000 1.088 203 V CA 2.455 64.766 62.300 0.019 0.000 1.091 203 V CB -0.913 30.916 31.823 0.010 0.000 0.669 203 V HN 0.521 nan 8.190 nan 0.000 0.461 204 R N -1.005 119.505 120.500 0.018 0.000 2.200 204 R HA 0.179 4.518 4.340 -0.002 0.000 0.208 204 R C 1.962 178.273 176.300 0.019 0.000 1.033 204 R CA 0.709 56.820 56.100 0.018 0.000 1.000 204 R CB -0.497 29.810 30.300 0.012 0.000 0.906 204 R HN 0.448 nan 8.270 nan 0.000 0.462 205 L N -0.532 120.701 121.223 0.018 0.000 2.202 205 L HA 0.131 4.469 4.340 -0.002 0.000 0.205 205 L C 2.358 179.240 176.870 0.021 0.000 1.083 205 L CA 1.001 55.850 54.840 0.016 0.000 0.790 205 L CB -0.710 41.355 42.059 0.011 0.000 0.942 205 L HN 0.215 nan 8.230 nan 0.000 0.452 206 G N 0.184 109.000 108.800 0.026 0.000 2.459 206 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.217 206 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.217 206 G C 1.769 176.695 174.900 0.042 0.000 1.183 206 G CA 0.984 46.105 45.100 0.034 0.000 0.776 206 G HN 0.432 nan 8.290 nan 0.000 0.552 207 A N 0.411 123.261 122.820 0.050 0.000 1.869 207 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 207 A C 2.347 179.957 177.584 0.042 0.000 1.203 207 A CA 2.684 54.756 52.037 0.059 0.000 0.638 207 A CB -0.795 18.243 19.000 0.062 0.000 0.831 207 A HN 0.428 nan 8.150 nan 0.000 0.450 208 Q N -0.160 119.659 119.800 0.030 0.000 2.197 208 Q HA -0.127 4.212 4.340 -0.002 0.000 0.207 208 Q C 1.926 177.936 176.000 0.016 0.000 0.984 208 Q CA 2.310 58.125 55.803 0.019 0.000 0.869 208 Q CB -0.668 28.078 28.738 0.013 0.000 0.906 208 Q HN 0.618 nan 8.270 nan 0.000 0.426 209 A N 0.020 122.852 122.820 0.020 0.000 1.825 209 A HA -0.097 4.221 4.320 -0.002 0.000 0.214 209 A C 2.113 179.709 177.584 0.021 0.000 1.206 209 A CA 1.408 53.455 52.037 0.017 0.000 0.609 209 A CB -0.985 18.026 19.000 0.019 0.000 0.851 209 A HN 0.423 nan 8.150 nan 0.000 0.445 210 L N -0.270 120.972 121.223 0.032 0.000 2.021 210 L HA -0.235 4.104 4.340 -0.002 0.000 0.215 210 L C 2.612 179.496 176.870 0.023 0.000 1.074 210 L CA 1.307 56.168 54.840 0.034 0.000 0.760 210 L CB -0.842 41.244 42.059 0.046 0.000 0.889 210 L HN 0.442 nan 8.230 nan 0.000 0.433 211 L N 0.570 121.807 121.223 0.023 0.000 2.013 211 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 211 L C 2.332 179.202 176.870 0.000 0.000 1.073 211 L CA 2.579 57.427 54.840 0.014 0.000 0.753 211 L CB -1.603 40.465 42.059 0.016 0.000 0.890 211 L HN 0.314 nan 8.230 nan 0.000 0.432 212 G N -1.046 107.753 108.800 -0.002 0.000 2.434 212 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.214 212 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.214 212 G C 1.717 176.609 174.900 -0.013 0.000 1.202 212 G CA 1.262 46.352 45.100 -0.016 0.000 0.788 212 G HN 0.626 nan 8.290 nan 0.000 0.539 213 A N 1.370 124.191 122.820 0.002 0.000 1.903 213 A HA 0.013 4.331 4.320 -0.002 0.000 0.219 213 A C 2.835 180.426 177.584 0.011 0.000 1.191 213 A CA 3.010 55.053 52.037 0.009 0.000 0.638 213 A CB -1.101 17.911 19.000 0.020 0.000 0.823 213 A HN 0.978 nan 8.150 nan 0.000 0.451 214 A N -0.470 122.357 122.820 0.012 0.000 1.841 214 A HA -0.242 4.076 4.320 -0.002 0.000 0.216 214 A C 2.155 179.754 177.584 0.026 0.000 1.199 214 A CA 2.345 54.391 52.037 0.015 0.000 0.621 214 A CB -0.691 18.316 19.000 0.012 0.000 0.835 214 A HN 0.578 nan 8.150 nan 0.000 0.445 215 K N -1.179 119.227 120.400 0.010 0.000 2.089 215 K HA -0.210 4.108 4.320 -0.002 0.000 0.210 215 K C 2.162 178.762 176.600 0.000 0.000 1.048 215 K CA 1.918 58.205 56.287 -0.002 0.000 0.926 215 K CB -0.256 32.170 32.500 -0.123 0.000 0.714 215 K HN 0.546 nan 8.250 nan 0.000 0.448 216 M N 0.194 119.779 119.600 -0.026 0.000 2.066 216 M HA -0.211 4.267 4.480 -0.002 0.000 0.259 216 M C 2.146 178.480 176.300 0.057 0.000 1.074 216 M CA 1.372 56.670 55.300 -0.003 0.000 1.114 216 M CB -0.280 32.317 32.600 -0.006 0.000 1.306 216 M HN 0.235 nan 8.290 nan 0.000 0.411 217 L N 0.853 122.102 121.223 0.043 0.000 2.013 217 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 217 L C 2.082 178.976 176.870 0.039 0.000 1.073 217 L CA 1.894 56.755 54.840 0.036 0.000 0.753 217 L CB -0.924 41.144 42.059 0.016 0.000 0.890 217 L HN 0.322 nan 8.230 nan 0.000 0.432 218 L N -1.461 119.799 121.223 0.062 0.000 1.971 218 L HA -0.298 4.041 4.340 -0.002 0.000 0.215 218 L C 2.592 179.471 176.870 0.015 0.000 1.072 218 L CA 1.864 56.719 54.840 0.025 0.000 0.758 218 L CB -1.221 40.880 42.059 0.070 0.000 0.889 218 L HN 0.390 nan 8.230 nan 0.000 0.433 219 H N -0.630 118.421 119.070 -0.033 0.000 2.457 219 H HA -0.085 4.469 4.556 -0.002 0.000 0.294 219 H C 2.479 177.799 175.328 -0.014 0.000 1.064 219 H CA 1.463 57.499 56.048 -0.021 0.000 1.330 219 H CB 0.155 29.910 29.762 -0.013 0.000 1.395 219 H HN 0.502 nan 8.280 nan 0.000 0.541 220 S N -0.636 115.127 115.700 0.105 0.000 2.456 220 S HA -0.012 4.457 4.470 -0.002 0.000 0.224 220 S C 0.986 175.606 174.600 0.032 0.000 1.035 220 S CA 0.427 58.662 58.200 0.059 0.000 0.940 220 S CB 0.834 64.066 63.200 0.053 0.000 0.799 220 S HN 0.485 nan 8.310 nan 0.000 0.508 221 E N -0.385 119.826 120.200 0.019 0.000 3.859 221 E HA -0.377 3.972 4.350 -0.002 0.000 0.218 221 E C 0.614 177.233 176.600 0.031 0.000 1.195 221 E CA 1.131 57.533 56.400 0.004 0.000 2.145 221 E CB -1.628 28.071 29.700 -0.000 0.000 1.807 221 E HN 0.320 nan 8.360 nan 0.000 0.338 222 Q N -0.159 119.668 119.800 0.045 0.000 2.280 222 Q HA -0.286 4.053 4.340 -0.002 0.000 0.375 222 Q C 0.532 176.623 176.000 0.152 0.000 1.768 222 Q CA 2.731 58.579 55.803 0.074 0.000 0.872 222 Q CB -1.154 27.624 28.738 0.067 0.000 1.534 222 Q HN 0.897 nan 8.270 nan 0.000 0.866 223 H N -1.302 117.768 119.070 0.001 0.000 2.931 223 H HA 0.042 4.596 4.556 -0.002 0.000 0.307 223 H C -2.411 172.919 175.328 0.004 0.000 1.310 223 H CA -0.015 56.033 56.048 0.000 0.000 1.840 223 H CB -0.091 29.671 29.762 0.000 0.000 2.266 223 H HN 0.061 nan 8.280 nan 0.000 0.479 224 P HA -0.168 nan 4.420 nan 0.000 0.219 224 P C 1.408 178.875 177.300 0.277 0.000 1.161 224 P CA 3.107 66.325 63.100 0.196 0.000 0.909 224 P CB -0.194 31.553 31.700 0.079 0.000 0.793 225 G N -0.589 108.491 108.800 0.468 0.000 2.418 225 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.217 225 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.217 225 G C 1.652 176.540 174.900 -0.020 0.000 1.158 225 G CA 0.819 45.963 45.100 0.074 0.000 0.771 225 G HN 0.268 nan 8.290 nan 0.000 0.545 226 Q N 0.026 119.795 119.800 -0.051 0.000 2.443 226 Q HA 0.038 4.377 4.340 -0.002 0.000 0.213 226 Q C 2.174 178.183 176.000 0.016 0.000 0.982 226 Q CA 0.993 56.776 55.803 -0.033 0.000 0.894 226 Q CB -0.251 28.490 28.738 0.005 0.000 0.947 226 Q HN 0.574 nan 8.270 nan 0.000 0.480 227 L N -0.626 120.626 121.223 0.047 0.000 2.265 227 L HA 0.044 4.383 4.340 -0.002 0.000 0.195 227 L C 2.203 179.090 176.870 0.027 0.000 1.083 227 L CA 0.977 55.840 54.840 0.039 0.000 0.798 227 L CB -0.653 41.437 42.059 0.051 0.000 0.989 227 L HN 0.185 nan 8.230 nan 0.000 0.472 228 K N 0.382 120.803 120.400 0.034 0.000 2.366 228 K HA -0.234 4.084 4.320 -0.002 0.000 0.202 228 K C 1.027 177.633 176.600 0.010 0.000 1.045 228 K CA 1.903 58.205 56.287 0.024 0.000 0.934 228 K CB -0.099 32.421 32.500 0.033 0.000 0.746 228 K HN 0.242 nan 8.250 nan 0.000 0.470 229 D N 1.218 121.620 120.400 0.004 0.000 2.107 229 D HA -0.085 4.554 4.640 -0.002 0.000 0.204 229 D C 1.234 177.533 176.300 -0.002 0.000 0.978 229 D CA 1.182 55.179 54.000 -0.006 0.000 0.852 229 D CB -0.467 40.322 40.800 -0.017 0.000 1.008 229 D HN 0.293 nan 8.370 nan 0.000 0.458 230 N N -0.041 118.660 118.700 0.001 0.000 2.588 230 N HA -0.089 4.649 4.740 -0.002 0.000 0.190 230 N C 1.324 176.837 175.510 0.005 0.000 1.094 230 N CA 0.284 53.336 53.050 0.003 0.000 0.921 230 N CB 0.060 38.551 38.487 0.006 0.000 0.959 230 N HN 0.133 nan 8.380 nan 0.000 0.448 231 V N -1.902 118.016 119.914 0.006 0.000 3.263 231 V HA 0.133 4.252 4.120 -0.002 0.000 0.248 231 V C 0.955 177.053 176.094 0.006 0.000 1.145 231 V CA 0.198 62.502 62.300 0.007 0.000 1.107 231 V CB 0.162 31.990 31.823 0.009 0.000 0.797 231 V HN 0.143 nan 8.190 nan 0.000 0.467 232 S N -0.052 115.652 115.700 0.006 0.000 2.578 232 S HA 0.506 4.975 4.470 -0.002 0.000 0.283 232 S C -0.096 174.508 174.600 0.008 0.000 1.195 232 S CA -0.222 57.983 58.200 0.009 0.000 1.050 232 S CB 1.487 64.691 63.200 0.007 0.000 1.012 232 S HN 0.336 nan 8.310 nan 0.000 0.511 233 S N 3.584 119.293 115.700 0.014 0.000 2.475 233 S HA 0.504 4.973 4.470 -0.002 0.000 0.298 233 S C -1.752 172.858 174.600 0.017 0.000 1.119 233 S CA -1.767 56.440 58.200 0.012 0.000 1.085 233 S CB 0.936 64.143 63.200 0.012 0.000 1.028 233 S HN 0.600 nan 8.310 nan 0.000 0.489 234 P HA -0.157 nan 4.420 nan 0.000 0.219 234 P C 1.429 178.745 177.300 0.026 0.000 1.158 234 P CA 1.696 64.801 63.100 0.008 0.000 0.895 234 P CB -0.214 31.487 31.700 0.002 0.000 0.792 235 G N -1.340 107.477 108.800 0.029 0.000 2.806 235 G HA2 0.105 4.063 3.960 -0.002 0.000 0.214 235 G HA3 0.105 4.063 3.960 -0.002 0.000 0.214 235 G C 0.831 175.787 174.900 0.093 0.000 1.331 235 G CA 1.368 46.493 45.100 0.041 0.000 0.807 235 G HN 0.639 nan 8.290 nan 0.000 0.644 236 G N -3.563 105.294 108.800 0.095 0.000 2.498 236 G HA2 0.530 4.488 3.960 -0.002 0.000 0.181 236 G HA3 0.530 4.488 3.960 -0.002 0.000 0.181 236 G C 0.660 175.633 174.900 0.122 0.000 1.169 236 G CA 1.457 46.685 45.100 0.213 0.000 0.992 236 G HN 1.715 nan 8.290 nan 0.000 0.490 237 A N -2.045 120.833 122.820 0.097 0.000 1.738 237 A HA -0.323 3.995 4.320 -0.002 0.000 0.336 237 A C 2.273 179.909 177.584 0.086 0.000 1.830 237 A CA 3.392 55.457 52.037 0.046 0.000 1.071 237 A CB -2.293 16.712 19.000 0.008 0.000 1.468 237 A HN 1.979 nan 8.150 nan 0.000 0.710 238 T N -0.319 114.270 114.554 0.058 0.000 2.622 238 T HA -0.119 4.229 4.350 -0.002 0.000 0.266 238 T C 1.864 176.593 174.700 0.048 0.000 1.047 238 T CA 2.209 64.332 62.100 0.038 0.000 1.159 238 T CB -0.404 68.477 68.868 0.020 0.000 0.863 238 T HN 0.984 nan 8.240 nan 0.000 0.422 239 I N 0.801 121.404 120.570 0.056 0.000 2.335 239 I HA -0.206 3.963 4.170 -0.002 0.000 0.251 239 I C 2.233 178.348 176.117 -0.004 0.000 1.129 239 I CA 1.585 62.893 61.300 0.013 0.000 1.402 239 I CB -0.418 37.574 38.000 -0.013 0.000 1.069 239 I HN 0.368 nan 8.210 nan 0.000 0.424 240 H N -0.057 119.027 119.070 0.024 0.000 2.363 240 H HA 0.029 4.583 4.556 -0.002 0.000 0.301 240 H C 2.174 177.534 175.328 0.052 0.000 1.074 240 H CA 1.216 57.298 56.048 0.056 0.000 1.354 240 H CB -0.098 29.683 29.762 0.031 0.000 1.397 240 H HN 0.463 nan 8.280 nan 0.000 0.516 241 A N 1.631 124.526 122.820 0.124 0.000 1.834 241 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 241 A C 2.640 180.214 177.584 -0.016 0.000 1.203 241 A CA 1.210 53.265 52.037 0.030 0.000 0.621 241 A CB -1.101 17.899 19.000 -0.001 0.000 0.841 241 A HN 0.254 nan 8.150 nan 0.000 0.446 242 L N -1.398 119.812 121.223 -0.021 0.000 1.997 242 L HA -0.370 3.968 4.340 -0.002 0.000 0.227 242 L C 2.684 179.551 176.870 -0.004 0.000 1.087 242 L CA 2.287 57.103 54.840 -0.039 0.000 0.797 242 L CB -1.135 40.919 42.059 -0.009 0.000 0.902 242 L HN 0.689 nan 8.230 nan 0.000 0.441 243 H N -0.537 118.485 119.070 -0.080 0.000 2.330 243 H HA -0.241 4.314 4.556 -0.002 0.000 0.290 243 H C 2.124 177.418 175.328 -0.056 0.000 1.111 243 H CA 2.310 58.310 56.048 -0.080 0.000 1.226 243 H CB -0.482 29.201 29.762 -0.131 0.000 1.355 243 H HN 0.133 nan 8.280 nan 0.000 0.485 244 V N 0.014 119.831 119.914 -0.162 0.000 2.358 244 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 244 V C 2.610 178.609 176.094 -0.159 0.000 1.047 244 V CA 1.710 63.886 62.300 -0.207 0.000 1.035 244 V CB -0.517 31.240 31.823 -0.108 0.000 0.658 244 V HN 0.451 nan 8.190 nan 0.000 0.452 245 L N -0.150 120.978 121.223 -0.159 0.000 1.956 245 L HA -0.209 4.130 4.340 -0.002 0.000 0.216 245 L C 2.808 179.662 176.870 -0.028 0.000 1.073 245 L CA 2.254 56.987 54.840 -0.179 0.000 0.762 245 L CB -1.003 40.807 42.059 -0.414 0.000 0.889 245 L HN 0.347 nan 8.230 nan 0.000 0.433 246 E N 0.105 120.292 120.200 -0.022 0.000 2.086 246 E HA -0.237 4.112 4.350 -0.002 0.000 0.200 246 E C 2.210 178.798 176.600 -0.020 0.000 1.012 246 E CA 1.761 58.175 56.400 0.023 0.000 0.812 246 E CB -0.621 29.102 29.700 0.038 0.000 0.743 246 E HN 0.415 nan 8.360 nan 0.000 0.453 247 S N 0.140 115.766 115.700 -0.124 0.000 2.423 247 S HA -0.141 4.327 4.470 -0.002 0.000 0.238 247 S C 1.749 176.312 174.600 -0.062 0.000 1.028 247 S CA 1.273 59.383 58.200 -0.150 0.000 1.000 247 S CB -0.285 62.745 63.200 -0.282 0.000 0.797 247 S HN 0.493 nan 8.310 nan 0.000 0.487 248 G N -0.609 108.178 108.800 -0.023 0.000 3.502 248 G HA2 0.445 4.403 3.960 -0.002 0.000 0.267 248 G HA3 0.445 4.403 3.960 -0.002 0.000 0.267 248 G C 0.785 175.717 174.900 0.053 0.000 1.090 248 G CA 0.094 45.203 45.100 0.016 0.000 0.795 248 G HN 0.710 nan 8.290 nan 0.000 0.535 249 G N 0.096 108.929 108.800 0.055 0.000 2.225 249 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.267 249 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.267 249 G C 0.817 175.768 174.900 0.086 0.000 1.024 249 G CA 0.564 45.697 45.100 0.055 0.000 0.784 249 G HN 0.520 nan 8.290 nan 0.000 0.507 250 F N 1.695 121.627 119.950 -0.031 0.000 2.032 250 F HA -0.302 4.223 4.527 -0.003 0.000 0.297 250 F C 2.858 178.636 175.800 -0.036 0.000 1.125 250 F CA 2.848 60.829 58.000 -0.031 0.000 1.202 250 F CB -0.344 38.641 39.000 -0.025 0.000 0.958 250 F HN 0.383 nan 8.300 nan 0.000 0.491 251 R N 0.244 120.781 120.500 0.061 0.000 2.119 251 R HA -0.230 4.109 4.340 -0.002 0.000 0.246 251 R C 2.490 178.697 176.300 -0.154 0.000 1.146 251 R CA 1.746 57.789 56.100 -0.095 0.000 0.962 251 R CB -1.624 28.702 30.300 0.043 0.000 0.863 251 R HN 0.483 nan 8.270 nan 0.000 0.442 252 S N 1.638 117.288 115.700 -0.084 0.000 2.359 252 S HA -0.160 4.308 4.470 -0.002 0.000 0.222 252 S C 2.153 176.670 174.600 -0.139 0.000 1.038 252 S CA 1.358 59.507 58.200 -0.085 0.000 1.051 252 S CB -0.344 62.830 63.200 -0.044 0.000 0.944 252 S HN 0.361 nan 8.310 nan 0.000 0.433 253 L N 0.855 121.978 121.223 -0.167 0.000 2.034 253 L HA -0.198 4.141 4.340 -0.002 0.000 0.217 253 L C 2.715 179.418 176.870 -0.277 0.000 1.077 253 L CA 1.987 56.708 54.840 -0.200 0.000 0.769 253 L CB -1.014 40.917 42.059 -0.213 0.000 0.890 253 L HN 0.417 nan 8.230 nan 0.000 0.435 254 L N -0.792 120.199 121.223 -0.386 0.000 2.079 254 L HA -0.262 4.076 4.340 -0.002 0.000 0.210 254 L C 2.641 179.318 176.870 -0.322 0.000 1.081 254 L CA 0.945 55.527 54.840 -0.431 0.000 0.752 254 L CB -0.467 41.321 42.059 -0.452 0.000 0.896 254 L HN 0.247 nan 8.230 nan 0.000 0.433 255 I N 0.452 120.890 120.570 -0.220 0.000 2.076 255 I HA -0.308 3.861 4.170 -0.002 0.000 0.237 255 I C 2.245 178.284 176.117 -0.131 0.000 1.059 255 I CA 1.615 62.829 61.300 -0.144 0.000 1.317 255 I CB -1.660 36.282 38.000 -0.098 0.000 1.037 255 I HN 0.329 nan 8.210 nan 0.000 0.398 256 N N 1.444 120.073 118.700 -0.119 0.000 2.133 256 N HA -0.215 4.523 4.740 -0.002 0.000 0.193 256 N C 1.797 177.253 175.510 -0.090 0.000 1.012 256 N CA 1.882 54.880 53.050 -0.087 0.000 0.871 256 N CB -0.661 37.778 38.487 -0.080 0.000 1.011 256 N HN 0.495 nan 8.380 nan 0.000 0.435 257 A N 0.840 123.557 122.820 -0.171 0.000 1.829 257 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 257 A C 2.468 180.027 177.584 -0.042 0.000 1.207 257 A CA 1.939 53.866 52.037 -0.183 0.000 0.622 257 A CB -1.210 17.429 19.000 -0.601 0.000 0.846 257 A HN 0.067 nan 8.150 nan 0.000 0.447 258 V N 0.426 120.287 119.914 -0.089 0.000 2.252 258 V HA -0.397 3.722 4.120 -0.002 0.000 0.255 258 V C 2.591 178.713 176.094 0.047 0.000 1.071 258 V CA 2.845 65.178 62.300 0.056 0.000 1.050 258 V CB -0.872 30.952 31.823 0.002 0.000 0.654 258 V HN 0.800 nan 8.190 nan 0.000 0.448 259 E N -0.212 119.990 120.200 0.002 0.000 2.007 259 E HA -0.285 4.064 4.350 -0.002 0.000 0.203 259 E C 2.292 178.905 176.600 0.022 0.000 1.020 259 E CA 1.611 58.015 56.400 0.006 0.000 0.845 259 E CB -0.398 29.296 29.700 -0.012 0.000 0.779 259 E HN 0.522 nan 8.360 nan 0.000 0.466 260 A N 0.703 123.535 122.820 0.019 0.000 1.915 260 A HA -0.323 3.995 4.320 -0.002 0.000 0.220 260 A C 2.385 179.999 177.584 0.050 0.000 1.198 260 A CA 2.671 54.727 52.037 0.031 0.000 0.647 260 A CB -1.287 17.731 19.000 0.029 0.000 0.825 260 A HN 0.432 nan 8.150 nan 0.000 0.456 261 S N -1.442 114.306 115.700 0.081 0.000 2.354 261 S HA -0.254 4.215 4.470 -0.002 0.000 0.219 261 S C 2.097 176.728 174.600 0.051 0.000 1.035 261 S CA 1.772 60.023 58.200 0.084 0.000 1.037 261 S CB -1.168 62.112 63.200 0.134 0.000 0.956 261 S HN 0.845 nan 8.310 nan 0.000 0.428 262 C N 1.886 121.215 119.300 0.049 0.000 2.367 262 C HA -0.122 4.337 4.460 -0.002 0.000 0.276 262 C C 2.521 177.526 174.990 0.025 0.000 1.195 262 C CA 1.235 60.273 59.018 0.032 0.000 1.756 262 C CB -1.755 26.002 27.740 0.028 0.000 2.046 262 C HN 0.678 nan 8.230 nan 0.000 0.453 263 I N 0.902 121.487 120.570 0.024 0.000 2.068 263 I HA -0.211 3.958 4.170 -0.002 0.000 0.238 263 I C 2.654 178.785 176.117 0.023 0.000 1.046 263 I CA 2.238 63.551 61.300 0.021 0.000 1.306 263 I CB -1.823 36.188 38.000 0.019 0.000 1.023 263 I HN 0.388 nan 8.210 nan 0.000 0.399 264 R N 0.966 121.482 120.500 0.028 0.000 2.133 264 R HA -0.182 4.157 4.340 -0.002 0.000 0.247 264 R C 2.286 178.603 176.300 0.028 0.000 1.151 264 R CA 2.349 58.467 56.100 0.031 0.000 0.971 264 R CB -1.141 29.180 30.300 0.036 0.000 0.866 264 R HN 0.351 nan 8.270 nan 0.000 0.447 265 T N -0.199 114.369 114.554 0.022 0.000 2.833 265 T HA -0.076 4.273 4.350 -0.002 0.000 0.269 265 T C 1.748 176.454 174.700 0.011 0.000 1.054 265 T CA 1.581 63.689 62.100 0.013 0.000 1.135 265 T CB -0.148 68.726 68.868 0.010 0.000 0.869 265 T HN 0.276 nan 8.240 nan 0.000 0.466 266 R N 0.743 121.252 120.500 0.016 0.000 2.075 266 R HA 0.075 4.413 4.340 -0.002 0.000 0.226 266 R C 2.377 178.689 176.300 0.020 0.000 1.114 266 R CA 0.914 57.023 56.100 0.015 0.000 0.972 266 R CB -0.020 30.289 30.300 0.014 0.000 0.869 266 R HN 0.461 nan 8.270 nan 0.000 0.437 267 E N 0.366 120.581 120.200 0.025 0.000 2.401 267 E HA -0.177 4.171 4.350 -0.002 0.000 0.199 267 E C 1.530 178.154 176.600 0.041 0.000 1.023 267 E CA 0.690 57.109 56.400 0.031 0.000 0.859 267 E CB 0.046 29.766 29.700 0.032 0.000 0.780 267 E HN 0.373 nan 8.360 nan 0.000 0.523 268 L N 0.431 121.677 121.223 0.038 0.000 2.121 268 L HA -0.140 4.198 4.340 -0.002 0.000 0.200 268 L C 2.794 179.684 176.870 0.032 0.000 1.077 268 L CA 0.991 55.861 54.840 0.048 0.000 0.766 268 L CB -0.593 41.478 42.059 0.020 0.000 0.931 268 L HN 0.108 nan 8.230 nan 0.000 0.452 269 Q N -0.302 119.503 119.800 0.009 0.000 2.297 269 Q HA -0.117 4.222 4.340 -0.002 0.000 0.208 269 Q C 1.295 177.309 176.000 0.023 0.000 0.981 269 Q CA 1.500 57.308 55.803 0.009 0.000 0.876 269 Q CB -0.378 28.361 28.738 0.003 0.000 0.921 269 Q HN 0.227 nan 8.270 nan 0.000 0.446 270 S N -0.123 115.593 115.700 0.027 0.000 2.859 270 S HA 0.244 4.712 4.470 -0.002 0.000 0.245 270 S C 0.674 175.297 174.600 0.037 0.000 1.008 270 S CA 0.236 58.453 58.200 0.028 0.000 1.089 270 S CB -0.049 63.166 63.200 0.025 0.000 0.798 270 S HN 0.438 nan 8.310 nan 0.000 0.477 271 M N -1.278 118.349 119.600 0.047 0.000 1.744 271 M HA 0.206 4.684 4.480 -0.002 0.000 0.255 271 M C 1.670 178.011 176.300 0.069 0.000 1.044 271 M CA 0.260 55.596 55.300 0.059 0.000 1.003 271 M CB -0.216 32.429 32.600 0.074 0.000 1.880 271 M HN 0.247 nan 8.290 nan 0.000 0.673 272 A N 0.391 123.252 122.820 0.067 0.000 2.248 272 A HA -0.042 4.276 4.320 -0.002 0.000 0.210 272 A C 0.466 178.085 177.584 0.058 0.000 1.174 272 A CA 1.095 53.173 52.037 0.068 0.000 0.750 272 A CB -0.420 18.599 19.000 0.032 0.000 0.780 272 A HN 0.414 nan 8.150 nan 0.000 0.478 273 D N -0.697 119.732 120.400 0.048 0.000 3.068 273 D HA 0.223 4.861 4.640 -0.002 0.000 0.327 273 D C 0.862 177.186 176.300 0.040 0.000 1.361 273 D CA 0.417 54.442 54.000 0.041 0.000 0.877 273 D CB 0.291 41.110 40.800 0.032 0.000 1.088 273 D HN 0.832 nan 8.370 nan 0.000 0.489 274 Q N -0.994 118.834 119.800 0.047 0.000 1.640 274 Q HA -0.022 4.317 4.340 -0.002 0.000 0.145 274 Q C -0.356 175.673 176.000 0.047 0.000 0.551 274 Q CA -0.392 55.435 55.803 0.041 0.000 0.876 274 Q CB 0.574 29.334 28.738 0.036 0.000 0.958 274 Q HN 0.110 nan 8.270 nan 0.000 0.214 275 E N 0.000 120.232 120.200 0.054 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.435 56.400 0.059 0.000 0.976 275 E CB 0.000 29.729 29.700 0.048 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440