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 2h7n_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.122 62.100 0.037 0.000 1.349 2 T CB 0.000 68.884 68.868 0.026 0.000 0.612 3 G N 1.547 110.371 108.800 0.041 0.000 2.483 3 G HA2 0.491 4.451 3.960 -0.000 0.000 0.248 3 G HA3 0.491 4.451 3.960 -0.000 0.000 0.248 3 G C 0.889 175.830 174.900 0.069 0.000 1.248 3 G CA -0.332 44.794 45.100 0.044 0.000 0.838 3 G HN 0.303 nan 8.290 nan 0.000 0.566 4 L N 1.314 122.581 121.223 0.075 0.000 2.131 4 L HA 0.075 4.415 4.340 -0.000 0.000 0.210 4 L C 1.850 178.794 176.870 0.123 0.000 1.092 4 L CA 1.587 56.500 54.840 0.121 0.000 0.759 4 L CB -0.095 42.026 42.059 0.103 0.000 0.903 4 L HN 0.501 nan 8.230 nan 0.000 0.435 5 L N -0.635 120.635 121.223 0.079 0.000 3.110 5 L HA 0.255 4.595 4.340 -0.000 0.000 0.266 5 L C -0.359 176.536 176.870 0.041 0.000 1.257 5 L CA -0.648 54.227 54.840 0.060 0.000 1.038 5 L CB -0.192 41.895 42.059 0.047 0.000 1.395 5 L HN -0.031 nan 8.230 nan 0.000 0.566 6 D N 1.760 122.187 120.400 0.045 0.000 2.531 6 D HA 0.179 4.818 4.640 -0.000 0.000 0.239 6 D C 1.384 177.698 176.300 0.023 0.000 1.144 6 D CA 1.633 55.652 54.000 0.032 0.000 0.869 6 D CB 1.079 41.901 40.800 0.036 0.000 1.160 6 D HN 0.422 nan 8.370 nan 0.000 0.484 7 G N 2.464 111.272 108.800 0.015 0.000 2.184 7 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 7 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 7 G C 0.344 175.248 174.900 0.006 0.000 0.975 7 G CA 0.290 45.395 45.100 0.009 0.000 0.642 7 G HN 0.514 nan 8.290 nan 0.000 0.536 8 K N 0.600 121.006 120.400 0.009 0.000 2.249 8 K HA 0.477 4.797 4.320 -0.000 0.000 0.280 8 K C 0.440 177.041 176.600 0.003 0.000 1.033 8 K CA -0.458 55.833 56.287 0.006 0.000 0.946 8 K CB 0.835 33.343 32.500 0.012 0.000 1.005 8 K HN 0.207 nan 8.250 nan 0.000 0.469 9 R N 3.197 123.696 120.500 -0.001 0.000 2.229 9 R HA 0.404 4.744 4.340 -0.000 0.000 0.332 9 R C -0.363 175.934 176.300 -0.005 0.000 0.989 9 R CA -0.336 55.762 56.100 -0.005 0.000 0.842 9 R CB 0.539 30.835 30.300 -0.007 0.000 1.119 9 R HN 0.466 nan 8.270 nan 0.000 0.456 10 I N 4.034 124.601 120.570 -0.005 0.000 2.498 10 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 10 I C -0.555 175.557 176.117 -0.007 0.000 1.032 10 I CA -0.973 60.325 61.300 -0.003 0.000 1.073 10 I CB 2.197 40.199 38.000 0.004 0.000 1.251 10 I HN 0.392 nan 8.210 nan 0.000 0.426 11 L N 7.401 128.621 121.223 -0.006 0.000 2.289 11 L HA 0.627 4.967 4.340 -0.000 0.000 0.285 11 L C -1.108 175.763 176.870 0.002 0.000 1.049 11 L CA -0.409 54.427 54.840 -0.007 0.000 0.804 11 L CB 1.224 43.276 42.059 -0.011 0.000 1.195 11 L HN 0.360 nan 8.230 nan 0.000 0.428 12 V N 4.507 124.420 119.914 -0.001 0.000 2.407 12 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 12 V C 0.023 176.121 176.094 0.005 0.000 1.018 12 V CA -0.385 61.919 62.300 0.006 0.000 0.842 12 V CB 1.592 33.412 31.823 -0.005 0.000 0.996 12 V HN 0.924 nan 8.190 nan 0.000 0.426 13 S N 2.825 118.529 115.700 0.006 0.000 2.722 13 S HA 0.856 5.326 4.470 -0.000 0.000 0.292 13 S C 0.913 175.511 174.600 -0.003 0.000 1.135 13 S CA 0.162 58.357 58.200 -0.009 0.000 1.003 13 S CB 1.742 64.912 63.200 -0.049 0.000 1.067 13 S HN 2.201 nan 8.310 nan 0.000 0.546 14 G N -0.149 108.652 108.800 0.001 0.000 2.175 14 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 14 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 14 G C -0.094 174.848 174.900 0.069 0.000 0.982 14 G CA -0.017 45.098 45.100 0.024 0.000 0.641 14 G HN 0.792 nan 8.290 nan 0.000 0.527 15 I N 0.489 121.105 120.570 0.077 0.000 2.371 15 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 15 I C 1.242 177.417 176.117 0.097 0.000 1.028 15 I CA -0.353 61.013 61.300 0.109 0.000 1.345 15 I CB 1.272 39.348 38.000 0.126 0.000 1.407 15 I HN 0.102 nan 8.210 nan 0.000 0.501 16 I N 4.223 124.847 120.570 0.090 0.000 4.866 16 I HA 0.082 4.252 4.170 -0.000 0.000 0.325 16 I C 0.603 176.739 176.117 0.032 0.000 1.240 16 I CA 0.710 62.048 61.300 0.063 0.000 1.355 16 I CB 0.813 38.857 38.000 0.074 0.000 1.395 16 I HN 0.692 nan 8.210 nan 0.000 0.479 17 T N -2.505 112.060 114.554 0.019 0.000 2.838 17 T HA 0.325 4.675 4.350 -0.000 0.000 0.292 17 T C 0.190 174.796 174.700 -0.157 0.000 1.113 17 T CA 0.110 62.179 62.100 -0.051 0.000 1.008 17 T CB 1.171 70.013 68.868 -0.042 0.000 1.259 17 T HN 0.115 nan 8.240 nan 0.000 0.520 18 D N 0.143 120.349 120.400 -0.323 0.000 2.378 18 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 18 D C 1.644 177.677 176.300 -0.446 0.000 1.012 18 D CA 0.857 54.410 54.000 -0.746 0.000 0.905 18 D CB -0.330 40.046 40.800 -0.706 0.000 0.895 18 D HN 0.534 nan 8.370 nan 0.000 0.532 19 S N -1.502 114.115 115.700 -0.138 0.000 2.540 19 S HA 0.167 4.636 4.470 -0.000 0.000 0.218 19 S C 0.734 175.413 174.600 0.133 0.000 0.977 19 S CA -0.658 57.571 58.200 0.048 0.000 0.918 19 S CB -0.184 63.027 63.200 0.018 0.000 0.806 19 S HN 0.006 nan 8.310 nan 0.000 0.496 20 S N 1.890 117.652 115.700 0.104 0.000 2.549 20 S HA 0.284 4.754 4.470 -0.000 0.000 0.286 20 S C 1.331 176.088 174.600 0.262 0.000 1.314 20 S CA -0.370 57.923 58.200 0.155 0.000 1.062 20 S CB 0.251 63.537 63.200 0.142 0.000 0.865 20 S HN 0.413 nan 8.310 nan 0.000 0.498 21 I N 2.235 122.933 120.570 0.214 0.000 2.264 21 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 21 I C 2.466 178.721 176.117 0.231 0.000 1.111 21 I CA 1.335 62.776 61.300 0.235 0.000 1.382 21 I CB -0.499 37.593 38.000 0.154 0.000 1.060 21 I HN 0.777 nan 8.210 nan 0.000 0.418 22 A N 0.462 123.387 122.820 0.175 0.000 2.019 22 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 22 A C 2.186 179.834 177.584 0.108 0.000 1.164 22 A CA 1.232 53.344 52.037 0.125 0.000 0.644 22 A CB -0.843 18.214 19.000 0.094 0.000 0.805 22 A HN 0.469 nan 8.150 nan 0.000 0.449 23 F N 0.241 120.187 119.950 -0.006 0.000 2.146 23 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 23 F C 2.461 178.161 175.800 -0.166 0.000 1.096 23 F CA 2.054 59.986 58.000 -0.113 0.000 1.275 23 F CB -0.232 38.646 39.000 -0.203 0.000 1.008 23 F HN 0.378 nan 8.300 nan 0.000 0.480 24 H N -0.071 119.139 119.070 0.233 0.000 2.428 24 H HA -0.050 4.506 4.556 -0.000 0.000 0.296 24 H C 2.502 177.845 175.328 0.024 0.000 1.062 24 H CA 1.858 57.986 56.048 0.133 0.000 1.350 24 H CB -0.355 29.495 29.762 0.147 0.000 1.403 24 H HN 0.342 nan 8.280 nan 0.000 0.533 25 I N 0.732 121.378 120.570 0.127 0.000 2.226 25 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 25 I C 2.824 178.934 176.117 -0.012 0.000 1.100 25 I CA 0.954 62.294 61.300 0.068 0.000 1.374 25 I CB -0.258 37.786 38.000 0.074 0.000 1.057 25 I HN 0.145 nan 8.210 nan 0.000 0.413 26 A N 0.747 123.514 122.820 -0.089 0.000 1.902 26 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 26 A C 2.437 179.904 177.584 -0.195 0.000 1.181 26 A CA 1.815 53.758 52.037 -0.157 0.000 0.623 26 A CB -0.653 18.202 19.000 -0.242 0.000 0.818 26 A HN 0.362 nan 8.150 nan 0.000 0.443 27 R N -0.348 119.985 120.500 -0.279 0.000 2.073 27 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 27 R C 1.921 178.175 176.300 -0.078 0.000 1.134 27 R CA 1.967 57.937 56.100 -0.218 0.000 0.952 27 R CB -0.477 29.695 30.300 -0.213 0.000 0.850 27 R HN 0.280 nan 8.270 nan 0.000 0.433 28 V N 1.222 121.122 119.914 -0.023 0.000 2.343 28 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 28 V C 2.531 178.626 176.094 0.003 0.000 1.051 28 V CA 1.859 64.166 62.300 0.012 0.000 1.036 28 V CB -0.773 31.076 31.823 0.043 0.000 0.654 28 V HN 0.573 nan 8.190 nan 0.000 0.451 29 A N -0.728 122.088 122.820 -0.007 0.000 1.908 29 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 29 A C 2.195 179.772 177.584 -0.012 0.000 1.181 29 A CA 1.996 54.032 52.037 -0.002 0.000 0.627 29 A CB -0.468 18.528 19.000 -0.008 0.000 0.818 29 A HN 0.627 nan 8.150 nan 0.000 0.445 30 Q N -0.640 119.139 119.800 -0.035 0.000 2.119 30 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 30 Q C 1.887 177.876 176.000 -0.019 0.000 0.972 30 Q CA 1.450 57.233 55.803 -0.034 0.000 0.847 30 Q CB -0.193 28.509 28.738 -0.060 0.000 0.903 30 Q HN 0.776 nan 8.270 nan 0.000 0.433 31 E N 0.474 120.665 120.200 -0.016 0.000 2.204 31 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 31 E C 1.324 177.928 176.600 0.007 0.000 0.990 31 E CA 0.619 57.017 56.400 -0.003 0.000 0.821 31 E CB 0.134 29.836 29.700 0.003 0.000 0.750 31 E HN 0.237 nan 8.360 nan 0.000 0.477 32 Q N -0.575 119.232 119.800 0.011 0.000 2.222 32 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 32 Q C 0.900 176.914 176.000 0.023 0.000 0.877 32 Q CA 0.525 56.341 55.803 0.022 0.000 0.958 32 Q CB 1.121 29.878 28.738 0.033 0.000 1.075 32 Q HN 0.426 nan 8.270 nan 0.000 0.483 33 G N 0.358 109.166 108.800 0.013 0.000 2.176 33 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 33 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 33 G C 0.408 175.313 174.900 0.008 0.000 0.979 33 G CA 0.118 45.224 45.100 0.012 0.000 0.641 33 G HN 0.591 nan 8.290 nan 0.000 0.530 34 A N -0.496 122.328 122.820 0.006 0.000 2.407 34 A HA 0.676 4.996 4.320 -0.000 0.000 0.248 34 A C 0.375 177.955 177.584 -0.007 0.000 1.082 34 A CA 0.476 52.514 52.037 0.002 0.000 0.785 34 A CB 0.510 19.512 19.000 0.004 0.000 1.020 34 A HN 0.465 nan 8.150 nan 0.000 0.489 35 Q N 0.860 120.656 119.800 -0.007 0.000 2.340 35 Q HA 0.601 4.941 4.340 -0.000 0.000 0.259 35 Q C -0.880 175.111 176.000 -0.015 0.000 0.964 35 Q CA 0.228 56.024 55.803 -0.012 0.000 0.900 35 Q CB 1.005 29.738 28.738 -0.008 0.000 1.228 35 Q HN 0.647 nan 8.270 nan 0.000 0.449 36 L N 2.165 123.374 121.223 -0.023 0.000 2.334 36 L HA 0.754 5.094 4.340 -0.000 0.000 0.270 36 L C -0.596 176.259 176.870 -0.024 0.000 1.018 36 L CA -1.304 53.521 54.840 -0.026 0.000 0.811 36 L CB 1.656 43.691 42.059 -0.039 0.000 1.271 36 L HN 0.239 nan 8.230 nan 0.000 0.443 37 V N 2.940 122.841 119.914 -0.021 0.000 2.577 37 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 37 V C -0.222 175.861 176.094 -0.018 0.000 1.042 37 V CA -0.400 61.888 62.300 -0.019 0.000 0.872 37 V CB 2.104 33.917 31.823 -0.017 0.000 0.998 37 V HN 0.489 nan 8.190 nan 0.000 0.423 38 L N 4.031 125.244 121.223 -0.018 0.000 2.331 38 L HA 0.850 5.190 4.340 -0.000 0.000 0.275 38 L C 0.225 177.093 176.870 -0.004 0.000 1.022 38 L CA -0.484 54.349 54.840 -0.012 0.000 0.812 38 L CB 2.288 44.339 42.059 -0.014 0.000 1.257 38 L HN 0.761 nan 8.230 nan 0.000 0.435 39 T N -1.295 113.262 114.554 0.005 0.000 2.863 39 T HA 0.808 5.158 4.350 -0.000 0.000 0.285 39 T C -0.282 174.440 174.700 0.036 0.000 1.009 39 T CA -0.670 61.438 62.100 0.015 0.000 0.989 39 T CB 1.987 70.863 68.868 0.014 0.000 1.004 39 T HN 0.787 nan 8.240 nan 0.000 0.455 40 G N 1.290 110.122 108.800 0.053 0.000 2.574 40 G HA2 0.635 4.595 3.960 -0.000 0.000 0.299 40 G HA3 0.635 4.595 3.960 -0.000 0.000 0.299 40 G C -1.959 173.031 174.900 0.151 0.000 1.298 40 G CA -0.886 44.264 45.100 0.083 0.000 0.952 40 G HN 0.751 nan 8.290 nan 0.000 0.477 41 F N 1.571 121.516 119.950 -0.009 0.000 2.444 41 F HA 0.506 5.033 4.527 0.000 0.000 0.342 41 F C 0.807 176.595 175.800 -0.020 0.000 1.121 41 F CA -0.631 57.361 58.000 -0.013 0.000 0.997 41 F CB 1.646 40.621 39.000 -0.041 0.000 1.130 41 F HN 0.724 nan 8.300 nan 0.000 0.454 42 D N 2.967 122.986 120.400 -0.635 0.000 4.356 42 D HA -0.316 4.324 4.640 -0.000 0.000 0.223 42 D C 0.406 176.509 176.300 -0.329 0.000 1.133 42 D CA 2.095 55.693 54.000 -0.670 0.000 2.270 42 D CB -0.593 39.473 40.800 -1.223 0.000 1.185 42 D HN 0.769 nan 8.370 nan 0.000 0.408 43 R N 0.991 121.319 120.500 -0.287 0.000 3.701 43 R HA 0.208 4.548 4.340 -0.000 0.000 0.210 43 R C 1.154 177.400 176.300 -0.090 0.000 1.598 43 R CA -0.442 55.565 56.100 -0.154 0.000 1.427 43 R CB 0.084 30.307 30.300 -0.128 0.000 1.339 43 R HN 0.291 nan 8.270 nan 0.000 0.720 44 L N 0.736 121.914 121.223 -0.076 0.000 2.141 44 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 44 L C 2.283 179.135 176.870 -0.030 0.000 1.094 44 L CA 1.684 56.498 54.840 -0.042 0.000 0.763 44 L CB -0.616 41.420 42.059 -0.038 0.000 0.908 44 L HN 0.489 nan 8.230 nan 0.000 0.437 45 R N -0.424 120.055 120.500 -0.036 0.000 2.081 45 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 45 R C 2.280 178.568 176.300 -0.021 0.000 1.131 45 R CA 0.972 57.056 56.100 -0.026 0.000 0.960 45 R CB -0.243 30.040 30.300 -0.029 0.000 0.856 45 R HN 0.287 nan 8.270 nan 0.000 0.436 46 L N 0.945 122.151 121.223 -0.027 0.000 1.994 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 46 L C 2.169 179.035 176.870 -0.006 0.000 1.071 46 L CA 1.669 56.497 54.840 -0.021 0.000 0.745 46 L CB -0.276 41.765 42.059 -0.030 0.000 0.892 46 L HN 0.236 nan 8.230 nan 0.000 0.431 47 I N -0.184 120.384 120.570 -0.003 0.000 2.264 47 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 47 I C 2.584 178.719 176.117 0.029 0.000 1.111 47 I CA 1.193 62.505 61.300 0.021 0.000 1.382 47 I CB -0.292 37.721 38.000 0.021 0.000 1.060 47 I HN 0.397 nan 8.210 nan 0.000 0.418 48 Q N 1.257 121.064 119.800 0.013 0.000 2.084 48 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 48 Q C 2.293 178.306 176.000 0.021 0.000 0.978 48 Q CA 1.620 57.431 55.803 0.014 0.000 0.844 48 Q CB -0.347 28.392 28.738 0.001 0.000 0.898 48 Q HN 0.241 nan 8.270 nan 0.000 0.426 49 R N -0.038 120.470 120.500 0.014 0.000 2.092 49 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 49 R C 1.850 178.168 176.300 0.030 0.000 1.119 49 R CA 1.185 57.293 56.100 0.014 0.000 0.970 49 R CB -0.281 30.019 30.300 -0.000 0.000 0.864 49 R HN 0.356 nan 8.270 nan 0.000 0.440 50 I N 1.279 121.872 120.570 0.038 0.000 2.202 50 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 50 I C 2.299 178.532 176.117 0.193 0.000 1.091 50 I CA 1.976 63.314 61.300 0.063 0.000 1.368 50 I CB -1.552 36.477 38.000 0.048 0.000 1.058 50 I HN 0.272 nan 8.210 nan 0.000 0.410 51 T N -2.407 112.247 114.554 0.168 0.000 3.113 51 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 51 T C 1.303 176.056 174.700 0.087 0.000 1.143 51 T CA 0.662 62.852 62.100 0.149 0.000 1.090 51 T CB -0.331 68.571 68.868 0.057 0.000 0.922 51 T HN 0.137 nan 8.240 nan 0.000 0.521 52 D N 1.366 121.812 120.400 0.077 0.000 2.310 52 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 52 D C 1.996 178.333 176.300 0.062 0.000 0.965 52 D CA 0.484 54.512 54.000 0.047 0.000 0.879 52 D CB -0.039 40.781 40.800 0.033 0.000 0.921 52 D HN 0.298 nan 8.370 nan 0.000 0.510 53 R N -0.035 120.538 120.500 0.122 0.000 2.297 53 R HA 0.164 4.504 4.340 -0.000 0.000 0.197 53 R C 0.821 177.208 176.300 0.145 0.000 0.943 53 R CA -0.157 56.032 56.100 0.149 0.000 1.038 53 R CB -0.368 30.048 30.300 0.194 0.000 0.957 53 R HN 0.247 nan 8.270 nan 0.000 0.484 54 L N 1.548 122.800 121.223 0.048 0.000 2.473 54 L HA 0.076 4.416 4.340 -0.000 0.000 0.268 54 L C -0.931 175.907 176.870 -0.054 0.000 1.215 54 L CA -1.412 53.360 54.840 -0.112 0.000 0.823 54 L CB 0.243 42.169 42.059 -0.222 0.000 1.099 54 L HN -0.140 nan 8.230 nan 0.000 0.483 55 P HA -0.126 nan 4.420 nan 0.000 0.216 55 P C -0.381 176.901 177.300 -0.030 0.000 1.150 55 P CA 1.110 64.189 63.100 -0.035 0.000 0.843 55 P CB 0.266 31.943 31.700 -0.039 0.000 0.787 56 A N -2.099 120.695 122.820 -0.043 0.000 2.527 56 A HA 0.514 4.834 4.320 -0.000 0.000 0.293 56 A C -0.578 176.986 177.584 -0.034 0.000 1.117 56 A CA -0.714 51.304 52.037 -0.032 0.000 0.723 56 A CB 1.121 20.103 19.000 -0.029 0.000 1.313 56 A HN -0.301 nan 8.150 nan 0.000 0.411 57 K N 0.235 120.621 120.400 -0.023 0.000 2.382 57 K HA 0.524 4.844 4.320 -0.000 0.000 0.275 57 K C -0.238 176.346 176.600 -0.026 0.000 1.009 57 K CA 0.470 56.744 56.287 -0.021 0.000 0.970 57 K CB 1.122 33.613 32.500 -0.014 0.000 0.934 57 K HN 1.024 nan 8.250 nan 0.000 0.479 58 A N 4.574 127.379 122.820 -0.026 0.000 2.465 58 A HA 0.470 4.790 4.320 -0.000 0.000 0.292 58 A C -2.668 174.903 177.584 -0.021 0.000 1.041 58 A CA -1.417 50.603 52.037 -0.028 0.000 0.718 58 A CB 1.146 20.121 19.000 -0.040 0.000 1.266 58 A HN 0.363 nan 8.150 nan 0.000 0.403 59 P HA 0.350 nan 4.420 nan 0.000 0.268 59 P C -0.780 176.510 177.300 -0.017 0.000 1.204 59 P CA -0.066 63.024 63.100 -0.017 0.000 0.768 59 P CB 0.524 32.214 31.700 -0.017 0.000 0.842 60 L N 4.845 126.058 121.223 -0.016 0.000 2.296 60 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 60 L C -1.262 175.597 176.870 -0.019 0.000 1.023 60 L CA -0.187 54.645 54.840 -0.013 0.000 0.812 60 L CB 0.514 42.568 42.059 -0.008 0.000 1.223 60 L HN 0.220 nan 8.230 nan 0.000 0.421 61 L N 3.971 125.183 121.223 -0.019 0.000 2.346 61 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 61 L C -0.098 176.755 176.870 -0.028 0.000 1.007 61 L CA -0.748 54.072 54.840 -0.032 0.000 0.818 61 L CB 1.961 43.999 42.059 -0.034 0.000 1.284 61 L HN 0.616 nan 8.230 nan 0.000 0.424 62 E N 2.822 122.987 120.200 -0.059 0.000 2.338 62 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 62 E C -1.463 175.117 176.600 -0.033 0.000 1.029 62 E CA -0.554 55.820 56.400 -0.043 0.000 0.872 62 E CB 1.283 30.928 29.700 -0.092 0.000 1.015 62 E HN 0.387 nan 8.360 nan 0.000 0.417 63 L N 4.942 126.241 121.223 0.126 0.000 2.596 63 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 63 L C -1.935 175.109 176.870 0.291 0.000 0.962 63 L CA -0.496 54.471 54.840 0.211 0.000 0.891 63 L CB 1.844 43.958 42.059 0.092 0.000 1.248 63 L HN 0.526 nan 8.230 nan 0.000 0.410 64 D N 3.418 124.056 120.400 0.397 0.000 2.392 64 D HA 0.230 4.870 4.640 -0.000 0.000 0.228 64 D C 1.185 177.439 176.300 -0.077 0.000 1.074 64 D CA -0.143 53.917 54.000 0.100 0.000 0.838 64 D CB 1.717 42.570 40.800 0.089 0.000 1.067 64 D HN 0.422 nan 8.370 nan 0.000 0.511 65 V N 1.936 121.750 119.914 -0.168 0.000 3.026 65 V HA -0.143 3.977 4.120 -0.000 0.000 0.265 65 V C 1.323 177.313 176.094 -0.173 0.000 1.121 65 V CA 1.272 63.507 62.300 -0.109 0.000 1.142 65 V CB -0.732 31.044 31.823 -0.078 0.000 0.730 65 V HN 0.535 nan 8.190 nan 0.000 0.503 66 Q N 0.845 120.457 119.800 -0.313 0.000 2.360 66 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 66 Q C 0.565 176.476 176.000 -0.148 0.000 0.915 66 Q CA 0.077 55.665 55.803 -0.359 0.000 0.943 66 Q CB 0.139 28.615 28.738 -0.438 0.000 1.064 66 Q HN 0.844 nan 8.270 nan 0.000 0.511 67 N N 0.783 119.383 118.700 -0.168 0.000 2.485 67 N HA 0.009 4.749 4.740 -0.000 0.000 0.243 67 N C 0.473 175.950 175.510 -0.055 0.000 0.987 67 N CA -0.055 52.876 53.050 -0.198 0.000 0.940 67 N CB 0.909 39.038 38.487 -0.596 0.000 1.122 67 N HN -0.116 nan 8.380 nan 0.000 0.509 68 E N 2.382 122.584 120.200 0.003 0.000 2.118 68 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 68 E C 0.840 177.483 176.600 0.072 0.000 0.992 68 E CA 1.576 58.009 56.400 0.054 0.000 0.804 68 E CB 0.206 29.936 29.700 0.050 0.000 0.741 68 E HN 0.693 nan 8.360 nan 0.000 0.458 69 E N -1.042 119.204 120.200 0.076 0.000 2.106 69 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 69 E C 1.978 178.697 176.600 0.197 0.000 0.984 69 E CA 1.020 57.493 56.400 0.122 0.000 0.806 69 E CB -0.221 29.558 29.700 0.132 0.000 0.750 69 E HN 0.400 nan 8.360 nan 0.000 0.458 70 H N 0.751 119.835 119.070 0.024 0.000 2.319 70 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 70 H C 2.150 177.489 175.328 0.019 0.000 1.092 70 H CA 1.041 57.102 56.048 0.022 0.000 1.302 70 H CB -0.360 29.419 29.762 0.027 0.000 1.373 70 H HN 0.084 nan 8.280 nan 0.000 0.497 71 L N -0.515 120.805 121.223 0.162 0.000 2.093 71 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 71 L C 2.631 179.537 176.870 0.061 0.000 1.085 71 L CA 0.960 55.855 54.840 0.092 0.000 0.755 71 L CB -0.457 41.654 42.059 0.087 0.000 0.904 71 L HN 0.269 nan 8.230 nan 0.000 0.435 72 A N -0.295 122.564 122.820 0.066 0.000 2.015 72 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 72 A C 2.416 180.019 177.584 0.032 0.000 1.163 72 A CA 1.789 53.853 52.037 0.045 0.000 0.646 72 A CB -0.432 18.596 19.000 0.048 0.000 0.806 72 A HN 0.503 nan 8.150 nan 0.000 0.448 73 S N -1.305 114.416 115.700 0.035 0.000 2.517 73 S HA 0.095 4.565 4.470 -0.000 0.000 0.214 73 S C 1.606 176.205 174.600 -0.001 0.000 0.991 73 S CA 0.542 58.750 58.200 0.013 0.000 0.906 73 S CB -0.291 62.913 63.200 0.005 0.000 0.789 73 S HN 0.278 nan 8.310 nan 0.000 0.513 74 L N 2.754 123.980 121.223 0.005 0.000 1.971 74 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 74 L C 2.734 179.596 176.870 -0.014 0.000 1.072 74 L CA 2.173 57.009 54.840 -0.006 0.000 0.758 74 L CB -1.376 40.685 42.059 0.004 0.000 0.889 74 L HN 0.379 nan 8.230 nan 0.000 0.433 75 A N -0.786 122.026 122.820 -0.013 0.000 1.917 75 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 75 A C 2.340 179.916 177.584 -0.013 0.000 1.182 75 A CA 1.883 53.909 52.037 -0.017 0.000 0.633 75 A CB -1.637 17.353 19.000 -0.017 0.000 0.819 75 A HN 0.580 nan 8.150 nan 0.000 0.448 76 G N -0.909 107.885 108.800 -0.009 0.000 2.402 76 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 76 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 76 G C 1.767 176.659 174.900 -0.013 0.000 1.162 76 G CA 0.819 45.914 45.100 -0.008 0.000 0.777 76 G HN 0.569 nan 8.290 nan 0.000 0.539 77 R N -0.290 120.199 120.500 -0.018 0.000 2.092 77 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 77 R C 2.625 178.912 176.300 -0.022 0.000 1.119 77 R CA 0.889 56.975 56.100 -0.024 0.000 0.970 77 R CB -0.377 29.902 30.300 -0.036 0.000 0.864 77 R HN 0.299 nan 8.270 nan 0.000 0.440 78 V N 0.450 120.351 119.914 -0.020 0.000 2.358 78 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 78 V C 2.096 178.180 176.094 -0.016 0.000 1.047 78 V CA 2.097 64.386 62.300 -0.019 0.000 1.035 78 V CB -0.493 31.317 31.823 -0.021 0.000 0.658 78 V HN 0.372 nan 8.190 nan 0.000 0.452 79 T N -0.460 114.085 114.554 -0.014 0.000 2.788 79 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 79 T C 1.857 176.551 174.700 -0.010 0.000 1.044 79 T CA 1.815 63.908 62.100 -0.011 0.000 1.139 79 T CB -0.203 68.661 68.868 -0.008 0.000 0.867 79 T HN 0.671 nan 8.240 nan 0.000 0.454 80 E N 0.880 121.073 120.200 -0.011 0.000 2.110 80 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 80 E C 2.339 178.932 176.600 -0.012 0.000 0.988 80 E CA 0.998 57.391 56.400 -0.011 0.000 0.804 80 E CB -0.191 29.501 29.700 -0.013 0.000 0.745 80 E HN 0.488 nan 8.360 nan 0.000 0.458 81 A N 1.377 124.188 122.820 -0.014 0.000 1.929 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 81 A C 2.167 179.743 177.584 -0.012 0.000 1.176 81 A CA 1.322 53.351 52.037 -0.014 0.000 0.628 81 A CB -0.594 18.396 19.000 -0.017 0.000 0.816 81 A HN 0.538 nan 8.150 nan 0.000 0.444 82 I N -4.499 116.064 120.570 -0.011 0.000 3.860 82 I HA 0.498 4.668 4.170 -0.000 0.000 0.319 82 I C 0.807 176.920 176.117 -0.008 0.000 1.279 82 I CA 0.320 61.614 61.300 -0.010 0.000 1.220 82 I CB -0.272 37.722 38.000 -0.010 0.000 1.027 82 I HN 0.379 nan 8.210 nan 0.000 0.428 83 G N 2.034 110.830 108.800 -0.007 0.000 3.039 83 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 83 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 83 G C -0.115 174.783 174.900 -0.004 0.000 1.066 83 G CA -0.534 44.563 45.100 -0.006 0.000 0.774 83 G HN 0.806 nan 8.290 nan 0.000 0.591 84 A N 1.008 123.826 122.820 -0.003 0.000 2.561 84 A HA 0.684 5.004 4.320 -0.000 0.000 0.234 84 A C 2.107 179.690 177.584 -0.001 0.000 1.055 84 A CA 2.356 54.392 52.037 -0.002 0.000 0.756 84 A CB 0.142 19.141 19.000 -0.001 0.000 0.986 84 A HN 3.007 nan 8.150 nan 0.000 0.505 85 G N 1.616 110.416 108.800 0.001 0.000 2.217 85 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 85 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 85 G C 0.123 175.024 174.900 0.002 0.000 0.990 85 G CA 0.269 45.370 45.100 0.002 0.000 0.627 85 G HN 0.867 nan 8.290 nan 0.000 0.522 86 N N 0.711 119.411 118.700 -0.000 0.000 2.405 86 N HA 0.633 5.373 4.740 -0.000 0.000 0.299 86 N C -0.097 175.412 175.510 -0.002 0.000 1.075 86 N CA -0.112 52.937 53.050 -0.001 0.000 0.884 86 N CB 1.604 40.089 38.487 -0.003 0.000 1.194 86 N HN 0.407 nan 8.380 nan 0.000 0.491 87 K N 0.677 121.076 120.400 -0.002 0.000 2.378 87 K HA 0.554 4.874 4.320 -0.000 0.000 0.244 87 K C -0.410 176.185 176.600 -0.008 0.000 1.039 87 K CA -0.772 55.513 56.287 -0.005 0.000 0.863 87 K CB 1.818 34.319 32.500 0.001 0.000 1.326 87 K HN 0.227 nan 8.250 nan 0.000 0.460 88 L N 1.241 122.455 121.223 -0.015 0.000 2.375 88 L HA 0.170 4.510 4.340 -0.000 0.000 0.271 88 L C 0.598 177.460 176.870 -0.014 0.000 1.107 88 L CA -0.069 54.761 54.840 -0.017 0.000 0.806 88 L CB 0.671 42.715 42.059 -0.026 0.000 1.146 88 L HN 0.657 nan 8.230 nan 0.000 0.447 89 D N 1.057 121.451 120.400 -0.009 0.000 2.423 89 D HA 0.189 4.829 4.640 -0.000 0.000 0.208 89 D C 0.519 176.817 176.300 -0.003 0.000 1.068 89 D CA 0.367 54.364 54.000 -0.005 0.000 0.860 89 D CB 1.449 42.248 40.800 -0.002 0.000 0.992 89 D HN 0.668 nan 8.370 nan 0.000 0.504 90 G N 0.064 108.862 108.800 -0.004 0.000 2.718 90 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 90 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 90 G C -1.589 173.311 174.900 -0.001 0.000 1.421 90 G CA -0.335 44.767 45.100 0.003 0.000 0.902 90 G HN -0.076 nan 8.290 nan 0.000 0.501 91 V N 0.458 120.376 119.914 0.006 0.000 2.733 91 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 91 V C -0.614 175.511 176.094 0.051 0.000 1.084 91 V CA -0.690 61.615 62.300 0.008 0.000 0.905 91 V CB 1.926 33.732 31.823 -0.029 0.000 1.010 91 V HN 0.672 nan 8.190 nan 0.000 0.424 92 V N 4.173 124.127 119.914 0.066 0.000 2.409 92 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 92 V C -0.397 175.786 176.094 0.149 0.000 1.020 92 V CA -0.606 61.762 62.300 0.113 0.000 0.848 92 V CB 1.548 33.420 31.823 0.083 0.000 0.990 92 V HN 0.903 nan 8.190 nan 0.000 0.430 93 H N 3.900 123.047 119.070 0.128 0.000 2.597 93 H HA 0.436 4.992 4.556 0.000 0.000 0.303 93 H C -0.438 174.976 175.328 0.143 0.000 1.057 93 H CA -0.025 56.114 56.048 0.153 0.000 1.261 93 H CB 1.670 31.607 29.762 0.291 0.000 1.397 93 H HN 0.596 nan 8.280 nan 0.000 0.461 94 S N 7.142 122.835 115.700 -0.011 0.000 2.327 94 S HA 0.373 4.843 4.470 -0.000 0.000 0.203 94 S C -0.560 174.015 174.600 -0.041 0.000 1.326 94 S CA -0.540 57.695 58.200 0.058 0.000 1.248 94 S CB -0.701 62.546 63.200 0.078 0.000 1.199 94 S HN 0.581 nan 8.310 nan 0.000 0.422 95 I N 1.592 122.048 120.570 -0.190 0.000 2.509 95 I HA 0.743 4.913 4.170 -0.000 0.000 0.293 95 I C 0.394 176.553 176.117 0.069 0.000 1.020 95 I CA -0.727 60.480 61.300 -0.155 0.000 1.088 95 I CB 2.199 39.957 38.000 -0.404 0.000 1.267 95 I HN 0.468 nan 8.210 nan 0.000 0.430 96 G N 4.974 113.834 108.800 0.100 0.000 2.703 96 G HA2 0.696 4.656 3.960 -0.000 0.000 0.294 96 G HA3 0.696 4.656 3.960 -0.000 0.000 0.294 96 G C -2.066 172.967 174.900 0.222 0.000 1.451 96 G CA -0.404 44.792 45.100 0.160 0.000 0.869 96 G HN 0.406 nan 8.290 nan 0.000 0.516 97 F N 1.000 120.959 119.950 0.016 0.000 2.704 97 F HA 0.762 5.289 4.527 -0.000 0.000 0.312 97 F C -1.719 174.079 175.800 -0.003 0.000 1.108 97 F CA -1.014 56.986 58.000 -0.001 0.000 1.005 97 F CB 2.330 41.307 39.000 -0.038 0.000 1.277 97 F HN 0.692 nan 8.300 nan 0.000 0.445 98 M N 7.235 126.176 119.600 -1.098 0.000 2.284 98 M HA 0.552 5.032 4.480 -0.000 0.000 0.281 98 M C -2.929 172.769 176.300 -1.003 0.000 1.083 98 M CA -1.910 52.923 55.300 -0.778 0.000 0.965 98 M CB 1.986 34.388 32.600 -0.329 0.000 1.717 98 M HN 0.246 nan 8.290 nan 0.000 0.479 99 P HA 0.101 nan 4.420 nan 0.000 0.268 99 P C -0.159 177.009 177.300 -0.220 0.000 1.208 99 P CA -0.014 62.878 63.100 -0.346 0.000 0.777 99 P CB 0.397 32.027 31.700 -0.117 0.000 0.875 100 Q N 0.308 120.040 119.800 -0.113 0.000 2.297 100 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 100 Q C 1.443 177.425 176.000 -0.030 0.000 0.981 100 Q CA 1.752 57.522 55.803 -0.056 0.000 0.876 100 Q CB -1.094 27.637 28.738 -0.011 0.000 0.921 100 Q HN 0.320 nan 8.270 nan 0.000 0.446 101 T N 0.241 114.771 114.554 -0.041 0.000 2.962 101 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 101 T C 1.403 176.100 174.700 -0.005 0.000 1.088 101 T CA 1.237 63.322 62.100 -0.026 0.000 1.127 101 T CB -0.279 68.556 68.868 -0.054 0.000 0.883 101 T HN 0.634 nan 8.240 nan 0.000 0.493 102 G N -0.105 108.680 108.800 -0.023 0.000 3.189 102 G HA2 0.449 4.409 3.960 -0.000 0.000 0.225 102 G HA3 0.449 4.409 3.960 -0.000 0.000 0.225 102 G C 0.205 175.206 174.900 0.167 0.000 1.159 102 G CA -0.205 44.955 45.100 0.099 0.000 0.763 102 G HN 0.381 nan 8.290 nan 0.000 0.549 103 M N -1.655 117.991 119.600 0.078 0.000 2.716 103 M HA 0.569 5.049 4.480 -0.000 0.000 0.278 103 M C 0.663 177.005 176.300 0.070 0.000 1.281 103 M CA 0.002 55.346 55.300 0.074 0.000 0.814 103 M CB 2.042 34.656 32.600 0.023 0.000 1.719 103 M HN 0.312 nan 8.290 nan 0.000 0.457 104 G N 0.840 109.683 108.800 0.072 0.000 2.525 104 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 104 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 104 G C 0.217 175.154 174.900 0.061 0.000 1.238 104 G CA 0.218 45.353 45.100 0.058 0.000 0.926 104 G HN 1.117 nan 8.290 nan 0.000 0.574 105 I N -0.730 119.870 120.570 0.050 0.000 3.291 105 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 105 I C 0.592 176.744 176.117 0.057 0.000 1.294 105 I CA 0.326 61.654 61.300 0.048 0.000 1.428 105 I CB -0.429 37.594 38.000 0.038 0.000 1.070 105 I HN 0.282 nan 8.210 nan 0.000 0.478 106 N N 4.367 123.105 118.700 0.064 0.000 2.440 106 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 106 N C -2.228 173.344 175.510 0.102 0.000 1.239 106 N CA -0.747 52.347 53.050 0.073 0.000 0.909 106 N CB -0.039 38.487 38.487 0.065 0.000 1.066 106 N HN 0.138 nan 8.380 nan 0.000 0.474 107 P HA -0.092 nan 4.420 nan 0.000 0.263 107 P C 0.755 178.169 177.300 0.190 0.000 1.175 107 P CA -0.036 63.141 63.100 0.127 0.000 0.761 107 P CB 0.297 32.078 31.700 0.135 0.000 0.794 108 F N 3.735 123.677 119.950 -0.014 0.000 2.120 108 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 108 F C 1.605 177.597 175.800 0.320 0.000 1.095 108 F CA 1.743 59.759 58.000 0.027 0.000 1.249 108 F CB -0.423 38.376 39.000 -0.335 0.000 0.995 108 F HN 0.205 nan 8.300 nan 0.000 0.480 109 F N 0.455 120.577 119.950 0.288 0.000 2.502 109 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 109 F C 1.929 177.786 175.800 0.096 0.000 1.111 109 F CA 0.809 58.920 58.000 0.185 0.000 1.445 109 F CB -0.972 38.139 39.000 0.184 0.000 1.081 109 F HN 0.009 nan 8.300 nan 0.000 0.558 110 D N -0.097 120.457 120.400 0.257 0.000 2.339 110 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 110 D C 0.903 177.230 176.300 0.045 0.000 1.050 110 D CA 0.217 54.297 54.000 0.135 0.000 0.856 110 D CB -0.123 40.746 40.800 0.115 0.000 0.922 110 D HN 0.050 nan 8.370 nan 0.000 0.518 111 A N 2.116 124.939 122.820 0.005 0.000 2.396 111 A HA 0.401 4.721 4.320 -0.000 0.000 0.279 111 A C -2.198 175.243 177.584 -0.240 0.000 1.165 111 A CA -1.010 50.929 52.037 -0.164 0.000 0.824 111 A CB 0.079 18.862 19.000 -0.363 0.000 1.100 111 A HN -0.099 nan 8.150 nan 0.000 0.516 112 P HA 0.015 nan 4.420 nan 0.000 0.269 112 P C 0.378 177.548 177.300 -0.215 0.000 1.209 112 P CA -0.024 62.993 63.100 -0.138 0.000 0.776 112 P CB 0.313 31.956 31.700 -0.095 0.000 0.876 113 Y N 3.420 123.570 120.300 -0.251 0.000 2.274 113 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 113 Y C 2.214 177.984 175.900 -0.216 0.000 1.145 113 Y CA 1.939 59.869 58.100 -0.284 0.000 1.203 113 Y CB -0.875 37.462 38.460 -0.205 0.000 0.984 113 Y HN 0.433 nan 8.280 nan 0.000 0.533 114 A N 0.016 122.687 122.820 -0.250 0.000 1.908 114 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 114 A C 1.987 179.393 177.584 -0.296 0.000 1.181 114 A CA 2.135 54.020 52.037 -0.253 0.000 0.627 114 A CB -0.754 18.179 19.000 -0.112 0.000 0.818 114 A HN 0.501 nan 8.150 nan 0.000 0.445 115 D N -0.430 119.807 120.400 -0.271 0.000 2.103 115 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 115 D C 2.133 178.242 176.300 -0.318 0.000 0.978 115 D CA 1.379 55.242 54.000 -0.228 0.000 0.829 115 D CB -0.529 40.154 40.800 -0.194 0.000 0.981 115 D HN 0.202 nan 8.370 nan 0.000 0.464 116 V N 0.809 120.419 119.914 -0.505 0.000 2.287 116 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 116 V C 2.605 178.417 176.094 -0.471 0.000 1.053 116 V CA 1.925 63.891 62.300 -0.558 0.000 1.027 116 V CB -0.631 30.673 31.823 -0.865 0.000 0.646 116 V HN 0.189 nan 8.190 nan 0.000 0.447 117 S N -0.662 114.591 115.700 -0.745 0.000 2.370 117 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 117 S C 2.147 176.622 174.600 -0.209 0.000 1.033 117 S CA 2.212 60.069 58.200 -0.571 0.000 1.011 117 S CB -0.305 62.443 63.200 -0.754 0.000 0.852 117 S HN 0.632 nan 8.310 nan 0.000 0.457 118 K N 0.059 120.366 120.400 -0.155 0.000 2.057 118 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 118 K C 2.132 178.784 176.600 0.086 0.000 1.049 118 K CA 1.416 57.707 56.287 0.007 0.000 0.931 118 K CB -0.807 31.716 32.500 0.039 0.000 0.714 118 K HN 0.438 nan 8.250 nan 0.000 0.440 119 G N 1.232 110.048 108.800 0.026 0.000 2.402 119 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 119 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 119 G C 1.486 176.435 174.900 0.082 0.000 1.162 119 G CA 0.757 45.886 45.100 0.049 0.000 0.777 119 G HN 0.268 nan 8.290 nan 0.000 0.539 120 I N -0.413 120.189 120.570 0.054 0.000 2.439 120 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 120 I C 2.391 178.622 176.117 0.189 0.000 1.139 120 I CA 1.023 62.387 61.300 0.107 0.000 1.438 120 I CB -0.361 37.687 38.000 0.080 0.000 1.085 120 I HN 0.316 nan 8.210 nan 0.000 0.427 121 H N 1.298 120.388 119.070 0.032 0.000 2.293 121 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 121 H C 2.426 177.833 175.328 0.131 0.000 1.082 121 H CA 1.742 57.819 56.048 0.048 0.000 1.308 121 H CB 0.216 29.942 29.762 -0.059 0.000 1.375 121 H HN 0.193 nan 8.280 nan 0.000 0.495 122 I N -0.094 120.572 120.570 0.160 0.000 2.286 122 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 122 I C 2.262 178.493 176.117 0.190 0.000 1.104 122 I CA 1.007 62.349 61.300 0.070 0.000 1.397 122 I CB -0.053 37.953 38.000 0.010 0.000 1.072 122 I HN 0.223 nan 8.210 nan 0.000 0.417 123 S N 0.089 115.912 115.700 0.204 0.000 2.446 123 S HA 0.174 4.644 4.470 -0.000 0.000 0.225 123 S C 1.722 176.447 174.600 0.209 0.000 1.016 123 S CA 0.884 59.214 58.200 0.216 0.000 0.943 123 S CB 0.343 63.633 63.200 0.151 0.000 0.786 123 S HN 0.521 nan 8.310 nan 0.000 0.508 124 A N -0.255 122.690 122.820 0.207 0.000 1.989 124 A HA 0.342 4.662 4.320 -0.000 0.000 0.201 124 A C 1.622 179.332 177.584 0.211 0.000 1.720 124 A CA -0.038 52.097 52.037 0.163 0.000 0.956 124 A CB -0.960 18.126 19.000 0.143 0.000 1.094 124 A HN 0.361 nan 8.150 nan 0.000 0.561 125 Y N 2.504 122.889 120.300 0.141 0.000 2.207 125 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 125 Y C 2.716 178.720 175.900 0.173 0.000 1.156 125 Y CA 2.297 60.476 58.100 0.132 0.000 1.182 125 Y CB -0.090 38.427 38.460 0.096 0.000 0.979 125 Y HN 0.406 nan 8.280 nan 0.000 0.521 126 S N -1.114 114.808 115.700 0.370 0.000 2.442 126 S HA -0.286 4.184 4.470 -0.000 0.000 0.236 126 S C 1.872 176.584 174.600 0.186 0.000 1.007 126 S CA 1.130 59.502 58.200 0.287 0.000 0.965 126 S CB -1.230 62.167 63.200 0.328 0.000 0.773 126 S HN 0.659 nan 8.310 nan 0.000 0.504 127 Y N 2.425 122.680 120.300 -0.076 0.000 2.200 127 Y HA 0.095 4.645 4.550 -0.000 0.000 0.290 127 Y C 2.596 178.404 175.900 -0.152 0.000 1.137 127 Y CA 0.805 58.732 58.100 -0.289 0.000 1.163 127 Y CB -0.874 37.331 38.460 -0.424 0.000 0.988 127 Y HN 0.351 nan 8.280 nan 0.000 0.518 128 A N -1.154 121.585 122.820 -0.135 0.000 1.929 128 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 128 A C 2.399 179.820 177.584 -0.271 0.000 1.176 128 A CA 1.662 53.557 52.037 -0.236 0.000 0.628 128 A CB -1.015 17.804 19.000 -0.302 0.000 0.816 128 A HN 0.443 nan 8.150 nan 0.000 0.444 129 S N -0.676 114.857 115.700 -0.278 0.000 2.370 129 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 129 S C 2.052 176.602 174.600 -0.083 0.000 1.033 129 S CA 1.825 59.940 58.200 -0.141 0.000 1.011 129 S CB -0.386 62.825 63.200 0.018 0.000 0.852 129 S HN 0.642 nan 8.310 nan 0.000 0.457 130 M N 1.245 120.798 119.600 -0.077 0.000 2.132 130 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 130 M C 2.155 178.363 176.300 -0.154 0.000 1.065 130 M CA 1.554 56.808 55.300 -0.076 0.000 1.122 130 M CB -0.342 32.247 32.600 -0.019 0.000 1.365 130 M HN 0.358 nan 8.290 nan 0.000 0.411 131 A N 0.402 123.072 122.820 -0.250 0.000 1.902 131 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 131 A C 2.134 179.600 177.584 -0.197 0.000 1.181 131 A CA 2.076 53.956 52.037 -0.261 0.000 0.623 131 A CB -0.795 18.017 19.000 -0.312 0.000 0.818 131 A HN 0.607 nan 8.150 nan 0.000 0.443 132 K N -0.258 120.050 120.400 -0.153 0.000 2.063 132 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 132 K C 2.089 178.633 176.600 -0.092 0.000 1.048 132 K CA 1.381 57.605 56.287 -0.105 0.000 0.928 132 K CB -0.332 32.123 32.500 -0.075 0.000 0.713 132 K HN 0.358 nan 8.250 nan 0.000 0.442 133 A N 0.775 123.547 122.820 -0.080 0.000 1.968 133 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 133 A C 1.970 179.507 177.584 -0.079 0.000 1.169 133 A CA 1.033 53.036 52.037 -0.056 0.000 0.638 133 A CB -0.220 18.763 19.000 -0.028 0.000 0.812 133 A HN 0.330 nan 8.150 nan 0.000 0.446 134 L N -1.190 119.963 121.223 -0.116 0.000 2.463 134 L HA 0.156 4.496 4.340 -0.000 0.000 0.219 134 L C 2.156 178.908 176.870 -0.197 0.000 1.088 134 L CA 0.012 54.776 54.840 -0.127 0.000 0.849 134 L CB -0.273 41.721 42.059 -0.108 0.000 1.012 134 L HN 0.270 nan 8.230 nan 0.000 0.468 135 L N 0.744 121.781 121.223 -0.310 0.000 2.081 135 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 135 L C -0.320 176.208 176.870 -0.569 0.000 1.080 135 L CA 1.608 56.099 54.840 -0.582 0.000 0.754 135 L CB -1.417 40.083 42.059 -0.932 0.000 0.893 135 L HN 0.220 nan 8.230 nan 0.000 0.433 136 P HA -0.132 nan 4.420 nan 0.000 0.225 136 P C 0.860 178.150 177.300 -0.017 0.000 1.148 136 P CA 1.264 64.334 63.100 -0.050 0.000 0.779 136 P CB -0.043 31.657 31.700 0.001 0.000 0.780 137 I N -6.844 113.686 120.570 -0.067 0.000 3.424 137 I HA 0.388 4.558 4.170 -0.000 0.000 0.339 137 I C -0.154 175.939 176.117 -0.041 0.000 1.549 137 I CA -0.267 61.014 61.300 -0.032 0.000 1.049 137 I CB -0.170 37.813 38.000 -0.028 0.000 1.439 137 I HN -0.274 nan 8.210 nan 0.000 0.500 138 M N 1.344 120.911 119.600 -0.054 0.000 2.456 138 M HA 0.424 4.904 4.480 -0.000 0.000 0.324 138 M C -0.587 175.719 176.300 0.010 0.000 1.124 138 M CA -0.291 54.983 55.300 -0.042 0.000 0.959 138 M CB 2.217 34.762 32.600 -0.092 0.000 1.692 138 M HN 0.214 nan 8.290 nan 0.000 0.444 139 N N 2.288 120.995 118.700 0.011 0.000 2.503 139 N HA 0.328 5.068 4.740 -0.000 0.000 0.267 139 N C -2.562 172.967 175.510 0.033 0.000 1.214 139 N CA -1.228 51.837 53.050 0.024 0.000 0.959 139 N CB 0.611 39.103 38.487 0.010 0.000 1.142 139 N HN 0.279 nan 8.380 nan 0.000 0.455 140 P HA 0.068 nan 4.420 nan 0.000 0.269 140 P C 0.595 177.903 177.300 0.013 0.000 1.209 140 P CA 0.552 63.674 63.100 0.037 0.000 0.776 140 P CB 0.626 32.341 31.700 0.025 0.000 0.876 141 G N 1.227 110.033 108.800 0.011 0.000 2.176 141 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.253 141 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.253 141 G C 0.673 175.570 174.900 -0.005 0.000 0.979 141 G CA -0.162 44.933 45.100 -0.008 0.000 0.641 141 G HN 0.887 nan 8.290 nan 0.000 0.530 142 G N -0.506 108.298 108.800 0.006 0.000 2.684 142 G HA2 0.537 4.497 3.960 -0.000 0.000 0.255 142 G HA3 0.537 4.497 3.960 -0.000 0.000 0.255 142 G C 0.107 175.011 174.900 0.007 0.000 1.219 142 G CA 0.974 46.076 45.100 0.002 0.000 0.901 142 G HN 1.404 nan 8.290 nan 0.000 0.548 143 S N -1.070 114.634 115.700 0.008 0.000 2.572 143 S HA 0.546 5.015 4.470 -0.000 0.000 0.274 143 S C -0.785 173.829 174.600 0.023 0.000 1.150 143 S CA -0.745 57.467 58.200 0.021 0.000 0.944 143 S CB 0.770 63.989 63.200 0.032 0.000 1.071 143 S HN 0.452 nan 8.310 nan 0.000 0.479 144 I N 4.380 124.971 120.570 0.034 0.000 2.378 144 I HA 0.554 4.724 4.170 -0.000 0.000 0.291 144 I C -0.839 175.361 176.117 0.138 0.000 0.992 144 I CA -0.864 60.461 61.300 0.042 0.000 1.154 144 I CB 1.894 39.870 38.000 -0.040 0.000 1.315 144 I HN 0.310 nan 8.210 nan 0.000 0.448 145 V N 4.770 124.785 119.914 0.169 0.000 2.588 145 V HA 0.763 4.883 4.120 -0.000 0.000 0.304 145 V C 0.288 176.552 176.094 0.284 0.000 1.042 145 V CA -0.494 61.921 62.300 0.192 0.000 0.877 145 V CB 1.839 33.734 31.823 0.121 0.000 0.996 145 V HN 0.894 nan 8.190 nan 0.000 0.425 146 G N 3.612 112.545 108.800 0.222 0.000 2.498 146 G HA2 0.694 4.654 3.960 -0.000 0.000 0.312 146 G HA3 0.694 4.654 3.960 -0.000 0.000 0.312 146 G C -0.932 174.011 174.900 0.071 0.000 1.230 146 G CA -0.866 44.346 45.100 0.187 0.000 0.968 146 G HN 0.374 nan 8.290 nan 0.000 0.481 147 M N 1.388 121.070 119.600 0.138 0.000 2.233 147 M HA 0.432 4.912 4.480 -0.000 0.000 0.355 147 M C -0.825 175.518 176.300 0.072 0.000 1.191 147 M CA -0.775 54.586 55.300 0.102 0.000 1.101 147 M CB 1.243 33.928 32.600 0.141 0.000 1.592 147 M HN 0.646 nan 8.290 nan 0.000 0.461 148 D N 1.444 121.874 120.400 0.050 0.000 2.552 148 D HA 0.602 5.242 4.640 -0.000 0.000 0.239 148 D C -2.023 174.376 176.300 0.165 0.000 1.139 148 D CA -0.343 53.696 54.000 0.065 0.000 0.914 148 D CB 1.923 42.688 40.800 -0.057 0.000 1.461 148 D HN 0.439 nan 8.370 nan 0.000 0.462 149 F N 1.519 121.489 119.950 0.035 0.000 2.579 149 F HA 0.234 4.761 4.527 0.000 0.000 0.325 149 F C -0.594 175.260 175.800 0.090 0.000 1.162 149 F CA -1.005 57.012 58.000 0.029 0.000 0.946 149 F CB 1.356 40.363 39.000 0.012 0.000 1.211 149 F HN 0.195 nan 8.300 nan 0.000 0.447 150 D N 8.227 128.437 120.400 -0.317 0.000 2.660 150 D HA -0.038 4.602 4.640 -0.000 0.000 0.253 150 D C -1.830 174.413 176.300 -0.095 0.000 1.256 150 D CA -0.568 53.342 54.000 -0.151 0.000 0.914 150 D CB 0.906 41.646 40.800 -0.100 0.000 1.137 150 D HN 0.285 nan 8.370 nan 0.000 0.542 151 P HA 0.052 nan 4.420 nan 0.000 0.269 151 P C 0.682 178.016 177.300 0.057 0.000 1.478 151 P CA -0.111 63.056 63.100 0.111 0.000 1.045 151 P CB 0.147 31.941 31.700 0.157 0.000 1.512 152 S N -0.294 115.422 115.700 0.026 0.000 2.442 152 S HA -0.034 4.436 4.470 -0.000 0.000 0.236 152 S C 1.001 175.598 174.600 -0.005 0.000 1.007 152 S CA 0.333 58.541 58.200 0.013 0.000 0.965 152 S CB -0.479 62.725 63.200 0.007 0.000 0.773 152 S HN 0.166 nan 8.310 nan 0.000 0.504 153 R N 0.205 120.699 120.500 -0.010 0.000 2.744 153 R HA 0.728 5.068 4.340 -0.000 0.000 0.279 153 R C -0.643 175.653 176.300 -0.006 0.000 0.977 153 R CA -0.383 55.703 56.100 -0.023 0.000 0.906 153 R CB 1.879 32.154 30.300 -0.042 0.000 1.197 153 R HN 0.242 nan 8.270 nan 0.000 0.463 154 A N 3.134 125.933 122.820 -0.036 0.000 2.332 154 A HA 0.612 4.932 4.320 -0.000 0.000 0.258 154 A C 0.046 177.623 177.584 -0.010 0.000 1.087 154 A CA -0.217 51.792 52.037 -0.046 0.000 0.802 154 A CB 0.352 19.272 19.000 -0.134 0.000 1.042 154 A HN 0.788 nan 8.150 nan 0.000 0.489 155 M N -0.366 119.248 119.600 0.024 0.000 2.578 155 M HA 0.613 5.093 4.480 -0.000 0.000 0.276 155 M C -3.060 173.269 176.300 0.049 0.000 1.245 155 M CA -1.918 53.413 55.300 0.053 0.000 0.871 155 M CB 1.219 33.892 32.600 0.121 0.000 1.722 155 M HN 0.230 nan 8.290 nan 0.000 0.473 156 P HA 0.347 nan 4.420 nan 0.000 0.269 156 P C 0.420 177.768 177.300 0.080 0.000 1.209 156 P CA 1.046 64.166 63.100 0.034 0.000 0.776 156 P CB 0.902 32.618 31.700 0.027 0.000 0.876 157 A N 1.518 124.381 122.820 0.072 0.000 3.976 157 A HA -0.358 3.962 4.320 -0.000 0.000 0.246 157 A C 1.731 179.418 177.584 0.171 0.000 0.591 157 A CA 2.001 54.099 52.037 0.102 0.000 1.143 157 A CB -2.947 16.102 19.000 0.082 0.000 1.238 157 A HN 0.570 nan 8.150 nan 0.000 0.666 158 Y N 1.351 121.670 120.300 0.031 0.000 2.333 158 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 158 Y C 1.540 177.480 175.900 0.066 0.000 1.144 158 Y CA 1.590 59.716 58.100 0.044 0.000 1.228 158 Y CB -0.301 38.210 38.460 0.084 0.000 0.985 158 Y HN 0.682 nan 8.280 nan 0.000 0.542 159 N N -1.107 117.653 118.700 0.100 0.000 1.167 159 N HA -0.391 4.349 4.740 -0.000 0.000 0.140 159 N C 1.007 176.496 175.510 -0.034 0.000 0.473 159 N CA 2.339 55.418 53.050 0.047 0.000 0.991 159 N CB -1.741 36.864 38.487 0.197 0.000 1.437 159 N HN 0.501 nan 8.380 nan 0.000 0.473 160 W N 0.259 121.623 121.300 0.106 0.000 2.525 160 W HA 0.091 4.751 4.660 -0.000 0.000 0.259 160 W C 2.534 178.965 176.519 -0.147 0.000 1.253 160 W CA 0.596 57.945 57.345 0.007 0.000 1.262 160 W CB -0.301 29.102 29.460 -0.094 0.000 1.122 160 W HN 0.373 nan 8.180 nan 0.000 0.607 161 M N 0.158 119.647 119.600 -0.186 0.000 2.229 161 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 161 M C 1.875 177.819 176.300 -0.593 0.000 1.063 161 M CA 1.870 56.899 55.300 -0.452 0.000 1.114 161 M CB -0.943 31.208 32.600 -0.747 0.000 1.387 161 M HN -0.200 nan 8.290 nan 0.000 0.420 162 T N -0.509 113.651 114.554 -0.656 0.000 2.746 162 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 162 T C 1.860 176.561 174.700 0.001 0.000 1.039 162 T CA 1.732 63.739 62.100 -0.155 0.000 1.142 162 T CB -0.629 68.293 68.868 0.090 0.000 0.866 162 T HN 0.238 nan 8.240 nan 0.000 0.444 163 V N 1.844 121.765 119.914 0.012 0.000 2.343 163 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 163 V C 2.937 179.109 176.094 0.129 0.000 1.051 163 V CA 1.647 64.011 62.300 0.107 0.000 1.036 163 V CB -1.270 30.688 31.823 0.225 0.000 0.654 163 V HN 0.547 nan 8.190 nan 0.000 0.451 164 A N -0.463 122.422 122.820 0.108 0.000 1.933 164 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 164 A C 2.275 179.911 177.584 0.088 0.000 1.175 164 A CA 1.565 53.662 52.037 0.101 0.000 0.628 164 A CB -0.375 18.666 19.000 0.069 0.000 0.814 164 A HN 0.395 nan 8.150 nan 0.000 0.444 165 K N 0.243 120.692 120.400 0.082 0.000 2.148 165 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 165 K C 2.234 178.884 176.600 0.085 0.000 1.050 165 K CA 1.302 57.654 56.287 0.108 0.000 0.942 165 K CB -0.608 32.016 32.500 0.206 0.000 0.724 165 K HN 0.446 nan 8.250 nan 0.000 0.446 166 S N 1.128 116.883 115.700 0.091 0.000 2.382 166 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 166 S C 2.062 176.708 174.600 0.078 0.000 1.027 166 S CA 1.216 59.463 58.200 0.079 0.000 0.991 166 S CB -0.137 63.111 63.200 0.081 0.000 0.823 166 S HN 0.436 nan 8.310 nan 0.000 0.469 167 A N 1.277 124.152 122.820 0.091 0.000 1.898 167 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 167 A C 2.096 179.722 177.584 0.071 0.000 1.181 167 A CA 1.241 53.334 52.037 0.095 0.000 0.620 167 A CB -0.684 18.385 19.000 0.116 0.000 0.819 167 A HN 0.426 nan 8.150 nan 0.000 0.442 168 L N 0.357 121.606 121.223 0.043 0.000 2.042 168 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 168 L C 2.129 178.953 176.870 -0.075 0.000 1.076 168 L CA 2.463 57.284 54.840 -0.031 0.000 0.749 168 L CB -0.654 41.366 42.059 -0.064 0.000 0.893 168 L HN 0.527 nan 8.230 nan 0.000 0.432 169 E N -1.226 118.953 120.200 -0.034 0.000 2.110 169 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 169 E C 2.245 178.857 176.600 0.019 0.000 0.988 169 E CA 1.255 57.632 56.400 -0.038 0.000 0.804 169 E CB -0.191 29.504 29.700 -0.009 0.000 0.745 169 E HN 0.531 nan 8.360 nan 0.000 0.458 170 S N 0.176 115.920 115.700 0.074 0.000 2.368 170 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 170 S C 2.141 176.893 174.600 0.252 0.000 1.029 170 S CA 0.648 58.946 58.200 0.163 0.000 0.988 170 S CB -0.032 63.271 63.200 0.171 0.000 0.838 170 S HN 0.052 nan 8.310 nan 0.000 0.462 171 V N 2.649 122.662 119.914 0.166 0.000 2.332 171 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 171 V C 2.368 178.595 176.094 0.222 0.000 1.055 171 V CA 2.162 64.575 62.300 0.188 0.000 1.038 171 V CB -1.082 30.810 31.823 0.115 0.000 0.651 171 V HN 0.595 nan 8.190 nan 0.000 0.450 172 N N 0.485 119.236 118.700 0.084 0.000 2.149 172 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 172 N C 1.937 177.513 175.510 0.111 0.000 1.019 172 N CA 1.639 54.732 53.050 0.071 0.000 0.857 172 N CB -0.214 38.185 38.487 -0.146 0.000 0.997 172 N HN 0.412 nan 8.380 nan 0.000 0.426 173 R N -1.387 119.157 120.500 0.073 0.000 2.115 173 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 173 R C 1.628 177.870 176.300 -0.098 0.000 1.111 173 R CA 1.155 57.236 56.100 -0.033 0.000 0.976 173 R CB -0.310 29.928 30.300 -0.103 0.000 0.870 173 R HN 0.313 nan 8.270 nan 0.000 0.445 174 F N -0.354 119.623 119.950 0.044 0.000 2.270 174 F HA -0.090 4.437 4.527 0.000 0.000 0.295 174 F C 2.305 178.133 175.800 0.046 0.000 1.087 174 F CA 0.661 58.686 58.000 0.041 0.000 1.365 174 F CB -0.275 38.747 39.000 0.036 0.000 1.056 174 F HN -0.258 nan 8.300 nan 0.000 0.506 175 V N 0.026 120.084 119.914 0.239 0.000 2.490 175 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 175 V C 2.543 178.701 176.094 0.106 0.000 1.061 175 V CA 1.731 64.121 62.300 0.149 0.000 1.064 175 V CB -1.272 30.652 31.823 0.168 0.000 0.670 175 V HN 0.357 nan 8.190 nan 0.000 0.461 176 A N 0.052 122.930 122.820 0.097 0.000 1.933 176 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 176 A C 2.369 179.980 177.584 0.045 0.000 1.175 176 A CA 1.779 53.852 52.037 0.059 0.000 0.628 176 A CB -0.442 18.577 19.000 0.032 0.000 0.814 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 R N -0.479 120.041 120.500 0.033 0.000 2.081 177 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 177 R C 2.042 178.385 176.300 0.072 0.000 1.131 177 R CA 1.374 57.492 56.100 0.031 0.000 0.960 177 R CB -0.262 30.047 30.300 0.015 0.000 0.856 177 R HN 0.470 nan 8.270 nan 0.000 0.436 178 E N 0.763 121.025 120.200 0.102 0.000 2.047 178 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 178 E C 2.053 178.770 176.600 0.194 0.000 0.987 178 E CA 1.333 57.815 56.400 0.136 0.000 0.799 178 E CB -0.319 29.453 29.700 0.121 0.000 0.752 178 E HN 0.327 nan 8.360 nan 0.000 0.449 179 A N 1.247 124.147 122.820 0.133 0.000 1.972 179 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 179 A C 2.471 180.162 177.584 0.178 0.000 1.169 179 A CA 1.791 53.910 52.037 0.138 0.000 0.635 179 A CB -1.084 17.943 19.000 0.045 0.000 0.810 179 A HN 0.329 nan 8.150 nan 0.000 0.446 180 G N -0.081 108.787 108.800 0.113 0.000 2.450 180 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 180 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 180 G C 1.575 176.515 174.900 0.067 0.000 1.130 180 G CA 1.097 46.242 45.100 0.075 0.000 0.760 180 G HN 0.621 nan 8.290 nan 0.000 0.557 181 K N -0.763 119.679 120.400 0.070 0.000 2.280 181 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 181 K C 1.393 177.898 176.600 -0.159 0.000 1.047 181 K CA 0.818 57.067 56.287 -0.063 0.000 0.942 181 K CB -0.117 32.304 32.500 -0.131 0.000 0.739 181 K HN 0.504 nan 8.250 nan 0.000 0.457 182 Y N -0.300 119.997 120.300 -0.006 0.000 2.458 182 Y HA 0.200 4.750 4.550 -0.000 0.000 0.256 182 Y C 1.233 177.127 175.900 -0.009 0.000 1.159 182 Y CA 0.037 58.132 58.100 -0.008 0.000 1.261 182 Y CB 0.777 39.231 38.460 -0.010 0.000 1.119 182 Y HN 0.157 nan 8.280 nan 0.000 0.524 183 G N 0.697 109.564 108.800 0.112 0.000 2.176 183 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 183 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 183 G C -0.367 174.572 174.900 0.066 0.000 1.024 183 G CA 0.291 45.428 45.100 0.063 0.000 0.755 183 G HN 0.149 nan 8.290 nan 0.000 0.507 184 V N 0.084 120.052 119.914 0.089 0.000 2.581 184 V HA 0.627 4.747 4.120 -0.000 0.000 0.303 184 V C 0.806 176.927 176.094 0.044 0.000 1.041 184 V CA -0.918 61.414 62.300 0.054 0.000 0.907 184 V CB 1.715 33.559 31.823 0.035 0.000 0.994 184 V HN 0.414 nan 8.190 nan 0.000 0.442 185 R N 1.716 122.236 120.500 0.032 0.000 2.536 185 R HA 0.686 5.026 4.340 -0.000 0.000 0.279 185 R C -0.399 175.931 176.300 0.049 0.000 1.001 185 R CA -0.298 55.825 56.100 0.038 0.000 1.027 185 R CB 1.609 31.930 30.300 0.034 0.000 1.096 185 R HN 0.680 nan 8.270 nan 0.000 0.502 186 S N 1.609 117.349 115.700 0.067 0.000 2.672 186 S HA 0.471 4.941 4.470 -0.000 0.000 0.291 186 S C -1.315 173.350 174.600 0.107 0.000 1.145 186 S CA -0.787 57.483 58.200 0.117 0.000 1.013 186 S CB 0.538 63.825 63.200 0.146 0.000 1.017 186 S HN 0.620 nan 8.310 nan 0.000 0.487 187 N N 2.948 121.715 118.700 0.113 0.000 2.610 187 N HA 0.550 5.290 4.740 -0.000 0.000 0.264 187 N C -1.656 173.854 175.510 -0.001 0.000 1.348 187 N CA -0.601 52.472 53.050 0.038 0.000 0.819 187 N CB 1.675 40.178 38.487 0.027 0.000 1.521 187 N HN 0.494 nan 8.380 nan 0.000 0.497 188 L N 0.759 121.933 121.223 -0.081 0.000 2.333 188 L HA 0.637 4.977 4.340 -0.000 0.000 0.269 188 L C -0.510 176.286 176.870 -0.124 0.000 1.010 188 L CA -1.088 53.677 54.840 -0.126 0.000 0.818 188 L CB 2.248 44.185 42.059 -0.204 0.000 1.306 188 L HN 0.108 nan 8.230 nan 0.000 0.430 189 V N 1.787 121.649 119.914 -0.087 0.000 2.357 189 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 189 V C 0.223 176.249 176.094 -0.114 0.000 1.018 189 V CA -0.557 61.690 62.300 -0.088 0.000 0.841 189 V CB 1.523 33.349 31.823 0.005 0.000 0.991 189 V HN 0.823 nan 8.190 nan 0.000 0.437 190 A N 4.764 127.429 122.820 -0.258 0.000 2.316 190 A HA 0.811 5.131 4.320 -0.000 0.000 0.311 190 A C 0.446 177.989 177.584 -0.069 0.000 1.339 190 A CA -0.037 51.866 52.037 -0.224 0.000 0.960 190 A CB 0.288 18.968 19.000 -0.535 0.000 1.152 190 A HN 1.141 nan 8.150 nan 0.000 0.547 191 A N 2.516 125.360 122.820 0.041 0.000 2.282 191 A HA 0.785 5.105 4.320 -0.000 0.000 0.319 191 A C 0.828 178.375 177.584 -0.062 0.000 1.121 191 A CA 0.056 52.132 52.037 0.065 0.000 0.836 191 A CB 0.494 19.591 19.000 0.161 0.000 1.146 191 A HN 1.385 nan 8.150 nan 0.000 0.494 192 G N -0.215 108.281 108.800 -0.506 0.000 2.621 192 G HA2 0.507 4.467 3.960 -0.000 0.000 0.271 192 G HA3 0.507 4.467 3.960 -0.000 0.000 0.271 192 G C -2.779 171.774 174.900 -0.579 0.000 1.236 192 G CA -1.312 43.003 45.100 -1.309 0.000 0.958 192 G HN 0.513 nan 8.290 nan 0.000 0.512 193 P HA 0.193 nan 4.420 nan 0.000 0.267 193 P C -0.559 176.816 177.300 0.125 0.000 1.209 193 P CA 0.035 62.965 63.100 -0.283 0.000 0.763 193 P CB 0.709 32.202 31.700 -0.345 0.000 0.816 194 I N 3.613 124.197 120.570 0.023 0.000 2.406 194 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 194 I C 0.721 176.824 176.117 -0.023 0.000 0.999 194 I CA -0.982 60.342 61.300 0.040 0.000 1.124 194 I CB 1.748 39.776 38.000 0.047 0.000 1.289 194 I HN 0.195 nan 8.210 nan 0.000 0.441 195 R N 4.823 125.305 120.500 -0.029 0.000 3.247 195 R HA 0.163 4.503 4.340 -0.000 0.000 0.212 195 R C 0.370 176.657 176.300 -0.023 0.000 1.604 195 R CA -0.029 56.052 56.100 -0.031 0.000 1.279 195 R CB -0.692 29.589 30.300 -0.031 0.000 1.277 195 R HN 0.793 nan 8.270 nan 0.000 0.669 196 T N -1.595 112.950 114.554 -0.014 0.000 2.729 196 T HA 0.071 4.421 4.350 -0.000 0.000 0.298 196 T C 1.554 176.254 174.700 -0.000 0.000 1.013 196 T CA -0.745 61.358 62.100 0.004 0.000 0.957 196 T CB 0.581 69.460 68.868 0.018 0.000 1.130 196 T HN 0.413 nan 8.240 nan 0.000 0.526 197 L N 0.496 121.723 121.223 0.005 0.000 1.989 197 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 197 L C 2.964 179.838 176.870 0.007 0.000 1.071 197 L CA 2.105 56.947 54.840 0.002 0.000 0.749 197 L CB -1.197 40.864 42.059 0.003 0.000 0.890 197 L HN 0.956 nan 8.230 nan 0.000 0.431 198 A N -0.491 122.339 122.820 0.016 0.000 1.908 198 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 198 A C 2.163 179.750 177.584 0.004 0.000 1.181 198 A CA 1.963 54.011 52.037 0.019 0.000 0.627 198 A CB -0.463 18.558 19.000 0.035 0.000 0.818 198 A HN 0.488 nan 8.150 nan 0.000 0.445 199 M N -0.129 119.465 119.600 -0.009 0.000 2.175 199 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 199 M C 2.293 178.582 176.300 -0.018 0.000 1.063 199 M CA 1.604 56.888 55.300 -0.027 0.000 1.119 199 M CB -1.636 30.934 32.600 -0.050 0.000 1.377 199 M HN 0.396 nan 8.290 nan 0.000 0.415 200 S N 0.743 116.436 115.700 -0.012 0.000 2.383 200 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 200 S C 2.064 176.662 174.600 -0.002 0.000 1.026 200 S CA 1.122 59.317 58.200 -0.008 0.000 0.981 200 S CB -0.265 62.931 63.200 -0.008 0.000 0.818 200 S HN 0.557 nan 8.310 nan 0.000 0.472 201 A N 1.878 124.698 122.820 0.001 0.000 1.902 201 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 201 A C 1.947 179.535 177.584 0.007 0.000 1.181 201 A CA 1.092 53.132 52.037 0.006 0.000 0.623 201 A CB -0.540 18.467 19.000 0.011 0.000 0.818 201 A HN 0.415 nan 8.150 nan 0.000 0.443 202 I N -0.024 120.549 120.570 0.005 0.000 2.226 202 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 202 I C 2.466 178.587 176.117 0.006 0.000 1.100 202 I CA 1.099 62.403 61.300 0.006 0.000 1.374 202 I CB -1.518 36.483 38.000 0.002 0.000 1.057 202 I HN 0.124 nan 8.210 nan 0.000 0.413 203 V N 1.486 121.400 119.914 0.001 0.000 2.490 203 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 203 V C 2.535 178.633 176.094 0.007 0.000 1.061 203 V CA 1.936 64.238 62.300 0.004 0.000 1.064 203 V CB -1.352 30.471 31.823 0.001 0.000 0.670 203 V HN 0.538 nan 8.190 nan 0.000 0.461 204 G N -0.937 107.866 108.800 0.006 0.000 2.679 204 G HA2 0.281 4.241 3.960 -0.000 0.000 0.212 204 G HA3 0.281 4.241 3.960 -0.000 0.000 0.212 204 G C 1.180 176.086 174.900 0.009 0.000 1.137 204 G CA 0.768 45.872 45.100 0.007 0.000 0.787 204 G HN 1.020 nan 8.290 nan 0.000 0.534 205 G N -1.280 107.526 108.800 0.011 0.000 2.148 205 G HA2 0.067 4.027 3.960 -0.000 0.000 0.203 205 G HA3 0.067 4.027 3.960 -0.000 0.000 0.203 205 G C 1.184 176.093 174.900 0.015 0.000 0.993 205 G CA 0.835 45.943 45.100 0.013 0.000 0.661 205 G HN 1.040 nan 8.290 nan 0.000 0.518 206 A N -0.382 122.446 122.820 0.014 0.000 1.978 206 A HA 0.287 4.607 4.320 -0.000 0.000 0.220 206 A C 1.874 179.469 177.584 0.018 0.000 1.170 206 A CA 1.703 53.750 52.037 0.016 0.000 0.636 206 A CB -0.157 18.853 19.000 0.016 0.000 0.810 206 A HN 0.965 nan 8.150 nan 0.000 0.448 207 L N -0.963 120.272 121.223 0.019 0.000 3.141 207 L HA 0.457 4.797 4.340 -0.000 0.000 0.267 207 L C 0.593 177.478 176.870 0.025 0.000 1.281 207 L CA 0.125 54.978 54.840 0.022 0.000 1.037 207 L CB -0.167 41.906 42.059 0.023 0.000 1.407 207 L HN 0.525 nan 8.230 nan 0.000 0.566 208 G N 0.649 109.463 108.800 0.022 0.000 2.674 208 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 208 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 208 G C 0.156 175.068 174.900 0.021 0.000 1.195 208 G CA -0.202 44.912 45.100 0.023 0.000 0.776 208 G HN 0.192 nan 8.290 nan 0.000 0.654 209 E N 0.746 120.958 120.200 0.019 0.000 2.031 209 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 209 E C 2.393 179.005 176.600 0.019 0.000 0.994 209 E CA 2.455 58.865 56.400 0.018 0.000 0.800 209 E CB -0.059 29.651 29.700 0.016 0.000 0.752 209 E HN 0.648 nan 8.360 nan 0.000 0.447 210 E N 0.805 121.017 120.200 0.020 0.000 2.110 210 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 210 E C 2.097 178.711 176.600 0.023 0.000 0.988 210 E CA 1.242 57.654 56.400 0.020 0.000 0.804 210 E CB -0.800 28.912 29.700 0.020 0.000 0.745 210 E HN 0.351 nan 8.360 nan 0.000 0.458 211 A N 1.894 124.729 122.820 0.026 0.000 1.902 211 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 211 A C 2.586 180.185 177.584 0.026 0.000 1.181 211 A CA 1.906 53.961 52.037 0.031 0.000 0.623 211 A CB -1.250 17.771 19.000 0.035 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 G N -0.621 108.192 108.800 0.021 0.000 2.408 212 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 212 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 212 G C 1.717 176.628 174.900 0.018 0.000 1.150 212 G CA 1.348 46.458 45.100 0.017 0.000 0.776 212 G HN 0.774 nan 8.290 nan 0.000 0.542 213 A N 0.498 123.330 122.820 0.020 0.000 1.902 213 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 213 A C 2.330 179.930 177.584 0.026 0.000 1.181 213 A CA 1.882 53.932 52.037 0.021 0.000 0.623 213 A CB -0.392 18.619 19.000 0.019 0.000 0.818 213 A HN 0.452 nan 8.150 nan 0.000 0.443 214 Q N -0.553 119.263 119.800 0.027 0.000 2.119 214 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 214 Q C 1.993 178.016 176.000 0.039 0.000 0.972 214 Q CA 1.359 57.182 55.803 0.032 0.000 0.847 214 Q CB -0.282 28.476 28.738 0.032 0.000 0.903 214 Q HN 0.735 nan 8.270 nan 0.000 0.433 215 I N 0.581 121.168 120.570 0.029 0.000 2.252 215 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 215 I C 2.449 178.586 176.117 0.032 0.000 1.102 215 I CA 1.144 62.456 61.300 0.020 0.000 1.385 215 I CB -0.283 37.714 38.000 -0.005 0.000 1.064 215 I HN 0.297 nan 8.210 nan 0.000 0.414 216 Q N 0.587 120.406 119.800 0.032 0.000 2.084 216 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 216 Q C 2.447 178.482 176.000 0.058 0.000 0.978 216 Q CA 1.456 57.283 55.803 0.040 0.000 0.844 216 Q CB -0.078 28.679 28.738 0.031 0.000 0.898 216 Q HN 0.534 nan 8.270 nan 0.000 0.426 217 L N 0.149 121.405 121.223 0.055 0.000 2.046 217 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 217 L C 2.322 179.248 176.870 0.092 0.000 1.077 217 L CA 0.780 55.657 54.840 0.062 0.000 0.747 217 L CB -0.325 41.762 42.059 0.047 0.000 0.896 217 L HN 0.243 nan 8.230 nan 0.000 0.432 218 L N -0.406 120.881 121.223 0.106 0.000 2.017 218 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 218 L C 2.572 179.588 176.870 0.243 0.000 1.073 218 L CA 1.576 56.520 54.840 0.173 0.000 0.745 218 L CB -0.399 41.758 42.059 0.163 0.000 0.894 218 L HN 0.233 nan 8.230 nan 0.000 0.432 219 E N -0.456 119.846 120.200 0.170 0.000 2.051 219 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 219 E C 2.090 178.836 176.600 0.244 0.000 0.991 219 E CA 1.454 57.969 56.400 0.193 0.000 0.799 219 E CB -0.158 29.610 29.700 0.113 0.000 0.748 219 E HN 0.544 nan 8.360 nan 0.000 0.449 220 E N 0.235 120.537 120.200 0.168 0.000 2.077 220 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 220 E C 2.235 178.929 176.600 0.157 0.000 0.989 220 E CA 0.936 57.423 56.400 0.145 0.000 0.800 220 E CB -0.207 29.549 29.700 0.093 0.000 0.746 220 E HN 0.335 nan 8.360 nan 0.000 0.452 221 G N 0.731 109.622 108.800 0.151 0.000 2.422 221 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 221 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 221 G C 1.127 176.101 174.900 0.122 0.000 1.140 221 G CA 0.130 45.292 45.100 0.104 0.000 0.775 221 G HN 0.268 nan 8.290 nan 0.000 0.545 222 W N 1.505 122.823 121.300 0.030 0.000 2.355 222 W HA -0.095 4.565 4.660 0.000 0.000 0.309 222 W C 2.001 178.565 176.519 0.076 0.000 1.206 222 W CA 1.801 59.149 57.345 0.006 0.000 1.284 222 W CB -0.355 29.087 29.460 -0.029 0.000 1.145 222 W HN 0.365 nan 8.180 nan 0.000 0.502 223 D N -0.274 120.388 120.400 0.438 0.000 2.178 223 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 223 D C 2.122 178.535 176.300 0.188 0.000 0.980 223 D CA 1.689 55.903 54.000 0.355 0.000 0.842 223 D CB -0.216 40.755 40.800 0.286 0.000 0.948 223 D HN 0.239 nan 8.370 nan 0.000 0.472 224 Q N -0.462 119.413 119.800 0.125 0.000 2.079 224 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 224 Q C 2.408 178.416 176.000 0.013 0.000 0.974 224 Q CA 0.853 56.691 55.803 0.059 0.000 0.840 224 Q CB -0.002 28.760 28.738 0.040 0.000 0.898 224 Q HN 0.282 nan 8.270 nan 0.000 0.430 225 R N 0.600 121.079 120.500 -0.034 0.000 2.090 225 R HA 0.065 4.405 4.340 -0.000 0.000 0.228 225 R C 0.691 176.930 176.300 -0.100 0.000 1.110 225 R CA 0.494 56.526 56.100 -0.114 0.000 0.973 225 R CB -0.187 29.967 30.300 -0.243 0.000 0.869 225 R HN 0.067 nan 8.270 nan 0.000 0.440 226 A N 2.421 125.217 122.820 -0.041 0.000 2.515 226 A HA 0.118 4.438 4.320 -0.000 0.000 0.263 226 A C -1.722 175.890 177.584 0.047 0.000 1.096 226 A CA -0.996 51.060 52.037 0.031 0.000 0.769 226 A CB 0.213 19.341 19.000 0.214 0.000 1.040 226 A HN 0.013 nan 8.150 nan 0.000 0.505 227 P HA -0.156 nan 4.420 nan 0.000 0.219 227 P C 0.872 178.199 177.300 0.045 0.000 1.146 227 P CA 1.300 64.409 63.100 0.015 0.000 0.808 227 P CB -0.001 31.695 31.700 -0.007 0.000 0.779 228 I N -6.368 114.251 120.570 0.081 0.000 3.927 228 I HA 0.502 4.672 4.170 -0.000 0.000 0.332 228 I C 0.614 176.806 176.117 0.125 0.000 1.485 228 I CA -0.417 60.938 61.300 0.091 0.000 1.131 228 I CB -0.338 37.720 38.000 0.096 0.000 1.092 228 I HN -0.081 nan 8.210 nan 0.000 0.410 229 G N 1.400 110.292 108.800 0.153 0.000 2.860 229 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.553 229 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.553 229 G C -1.272 173.837 174.900 0.349 0.000 1.439 229 G CA -0.116 45.103 45.100 0.198 0.000 0.879 229 G HN 0.569 nan 8.290 nan 0.000 0.545 230 W N 1.811 123.186 121.300 0.126 0.000 3.132 230 W HA 0.533 5.193 4.660 -0.000 0.000 0.337 230 W C -1.208 175.360 176.519 0.081 0.000 1.082 230 W CA -0.872 56.560 57.345 0.146 0.000 1.242 230 W CB 1.951 31.590 29.460 0.299 0.000 1.354 230 W HN 0.665 nan 8.180 nan 0.000 0.461 231 N N 6.153 124.409 118.700 -0.740 0.000 2.546 231 N HA 0.131 4.871 4.740 -0.000 0.000 0.238 231 N C 1.102 176.133 175.510 -0.798 0.000 0.984 231 N CA -0.305 52.412 53.050 -0.556 0.000 0.935 231 N CB 0.922 39.185 38.487 -0.374 0.000 1.122 231 N HN 0.580 nan 8.380 nan 0.000 0.510 232 M N 1.464 120.793 119.600 -0.453 0.000 2.549 232 M HA 0.026 4.506 4.480 -0.000 0.000 0.260 232 M C 0.372 176.558 176.300 -0.190 0.000 1.076 232 M CA 1.300 56.469 55.300 -0.217 0.000 1.090 232 M CB -0.059 32.555 32.600 0.024 0.000 1.418 232 M HN 0.131 nan 8.290 nan 0.000 0.486 233 K N 0.469 120.744 120.400 -0.210 0.000 2.374 233 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 233 K C -0.468 176.011 176.600 -0.202 0.000 1.023 233 K CA 0.033 56.225 56.287 -0.158 0.000 1.103 233 K CB 0.254 32.687 32.500 -0.111 0.000 0.848 233 K HN 0.254 nan 8.250 nan 0.000 0.528 234 D N 0.033 120.258 120.400 -0.292 0.000 2.462 234 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 234 D C 0.004 176.100 176.300 -0.340 0.000 1.122 234 D CA -0.415 53.405 54.000 -0.301 0.000 0.864 234 D CB 1.499 42.133 40.800 -0.276 0.000 1.098 234 D HN 0.043 nan 8.370 nan 0.000 0.541 235 A N 2.731 125.328 122.820 -0.371 0.000 2.218 235 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 235 A C 1.853 179.335 177.584 -0.169 0.000 1.168 235 A CA 0.505 52.370 52.037 -0.286 0.000 0.804 235 A CB -0.175 18.595 19.000 -0.383 0.000 0.834 235 A HN 0.571 nan 8.150 nan 0.000 0.482 236 T N 1.568 116.021 114.554 -0.168 0.000 2.684 236 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 236 T C -0.270 174.427 174.700 -0.005 0.000 1.036 236 T CA 2.045 64.120 62.100 -0.042 0.000 1.148 236 T CB -1.076 67.773 68.868 -0.031 0.000 0.863 236 T HN 0.393 nan 8.240 nan 0.000 0.436 237 P HA -0.010 nan 4.420 nan 0.000 0.218 237 P C 1.578 178.935 177.300 0.094 0.000 1.148 237 P CA 0.556 63.674 63.100 0.031 0.000 0.822 237 P CB -0.157 31.549 31.700 0.009 0.000 0.784 238 V N 0.024 120.001 119.914 0.106 0.000 2.379 238 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 238 V C 2.454 178.615 176.094 0.112 0.000 1.044 238 V CA 2.114 64.503 62.300 0.148 0.000 1.036 238 V CB -1.705 30.222 31.823 0.173 0.000 0.664 238 V HN 0.086 nan 8.190 nan 0.000 0.453 239 A N -0.116 122.762 122.820 0.096 0.000 1.902 239 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 239 A C 2.285 179.919 177.584 0.082 0.000 1.181 239 A CA 2.001 54.098 52.037 0.100 0.000 0.623 239 A CB -0.437 18.635 19.000 0.121 0.000 0.818 239 A HN 0.541 nan 8.150 nan 0.000 0.443 240 K N -0.919 119.525 120.400 0.073 0.000 2.097 240 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 240 K C 2.073 178.717 176.600 0.073 0.000 1.049 240 K CA 1.719 58.044 56.287 0.064 0.000 0.933 240 K CB -0.368 32.164 32.500 0.053 0.000 0.717 240 K HN 0.486 nan 8.250 nan 0.000 0.442 241 T N 0.983 115.588 114.554 0.085 0.000 2.746 241 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 241 T C 2.012 176.762 174.700 0.083 0.000 1.039 241 T CA 1.114 63.267 62.100 0.089 0.000 1.142 241 T CB -0.162 68.768 68.868 0.102 0.000 0.866 241 T HN -0.055 nan 8.240 nan 0.000 0.444 242 V N 0.949 120.913 119.914 0.084 0.000 2.343 242 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 242 V C 2.813 178.954 176.094 0.078 0.000 1.051 242 V CA 1.363 63.711 62.300 0.080 0.000 1.036 242 V CB -0.777 31.097 31.823 0.085 0.000 0.654 242 V HN 0.598 nan 8.190 nan 0.000 0.451 243 C N 0.172 119.518 119.300 0.076 0.000 2.422 243 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 243 C C 3.063 178.109 174.990 0.093 0.000 1.305 243 C CA 0.594 59.658 59.018 0.075 0.000 1.757 243 C CB -1.374 26.405 27.740 0.066 0.000 1.962 243 C HN 0.636 nan 8.230 nan 0.000 0.499 244 A N 0.307 123.185 122.820 0.096 0.000 1.902 244 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 244 A C 2.095 179.756 177.584 0.127 0.000 1.181 244 A CA 1.445 53.554 52.037 0.121 0.000 0.623 244 A CB -0.579 18.482 19.000 0.103 0.000 0.818 244 A HN 0.610 nan 8.150 nan 0.000 0.443 245 L N -0.778 120.504 121.223 0.098 0.000 2.217 245 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 245 L C 2.215 179.131 176.870 0.076 0.000 1.107 245 L CA 0.594 55.485 54.840 0.085 0.000 0.783 245 L CB -0.269 41.832 42.059 0.071 0.000 0.919 245 L HN 0.369 nan 8.230 nan 0.000 0.442 246 L N -1.023 120.247 121.223 0.077 0.000 2.395 246 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 246 L C 1.759 178.666 176.870 0.062 0.000 1.130 246 L CA -0.051 54.826 54.840 0.062 0.000 0.826 246 L CB -0.298 41.795 42.059 0.058 0.000 0.941 246 L HN 0.304 nan 8.230 nan 0.000 0.451 247 S N -1.268 114.489 115.700 0.095 0.000 2.652 247 S HA 0.055 4.525 4.470 -0.000 0.000 0.267 247 S C 0.623 175.237 174.600 0.024 0.000 1.201 247 S CA -0.554 57.711 58.200 0.108 0.000 0.996 247 S CB 0.634 63.992 63.200 0.263 0.000 1.054 247 S HN 0.124 nan 8.310 nan 0.000 0.561 248 D N -0.788 119.545 120.400 -0.112 0.000 2.328 248 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 248 D C 0.144 176.164 176.300 -0.466 0.000 1.072 248 D CA 0.275 54.093 54.000 -0.303 0.000 0.850 248 D CB -0.186 40.357 40.800 -0.429 0.000 0.922 248 D HN 0.662 nan 8.370 nan 0.000 0.516 249 W N 0.416 121.728 121.300 0.021 0.000 3.290 249 W HA 0.261 4.921 4.660 -0.000 0.000 0.287 249 W C 0.737 177.271 176.519 0.024 0.000 1.288 249 W CA -0.099 57.259 57.345 0.022 0.000 1.725 249 W CB 0.444 29.918 29.460 0.023 0.000 1.103 249 W HN -0.163 nan 8.180 nan 0.000 0.670 250 L N 2.173 123.481 121.223 0.143 0.000 2.725 250 L HA 0.219 4.559 4.340 -0.000 0.000 0.270 250 L C -1.317 175.581 176.870 0.047 0.000 1.422 250 L CA -0.991 53.913 54.840 0.106 0.000 0.770 250 L CB 0.897 43.021 42.059 0.109 0.000 1.081 250 L HN -0.255 nan 8.230 nan 0.000 0.527 251 P HA -0.079 nan 4.420 nan 0.000 0.230 251 P C 0.844 178.145 177.300 0.001 0.000 1.158 251 P CA 0.727 63.817 63.100 -0.016 0.000 0.769 251 P CB 0.526 32.191 31.700 -0.058 0.000 0.807 252 A N -0.862 121.968 122.820 0.017 0.000 2.594 252 A HA 0.351 4.671 4.320 -0.000 0.000 0.287 252 A C 0.317 177.915 177.584 0.024 0.000 1.227 252 A CA -0.037 52.010 52.037 0.018 0.000 0.952 252 A CB -0.193 18.818 19.000 0.019 0.000 1.161 252 A HN 0.038 nan 8.150 nan 0.000 0.524 253 T N 0.496 115.068 114.554 0.030 0.000 2.786 253 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 253 T C -0.524 174.193 174.700 0.029 0.000 0.992 253 T CA -0.169 61.951 62.100 0.033 0.000 0.954 253 T CB 1.430 70.324 68.868 0.043 0.000 0.934 253 T HN 0.206 nan 8.240 nan 0.000 0.440 254 T N 1.016 115.584 114.554 0.023 0.000 2.885 254 T HA 0.545 4.895 4.350 -0.000 0.000 0.322 254 T C 0.804 175.513 174.700 0.015 0.000 1.387 254 T CA 0.600 62.715 62.100 0.024 0.000 1.041 254 T CB 1.010 69.893 68.868 0.025 0.000 1.287 254 T HN 1.027 nan 8.240 nan 0.000 0.491 255 G N 2.541 111.353 108.800 0.020 0.000 2.168 255 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.257 255 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.257 255 G C -0.046 174.849 174.900 -0.008 0.000 0.997 255 G CA 0.696 45.798 45.100 0.005 0.000 0.708 255 G HN 0.794 nan 8.290 nan 0.000 0.520 256 D N -0.738 119.659 120.400 -0.005 0.000 2.494 256 D HA 0.745 5.385 4.640 -0.000 0.000 0.259 256 D C 0.428 176.695 176.300 -0.055 0.000 1.109 256 D CA -0.478 53.514 54.000 -0.013 0.000 1.040 256 D CB 1.178 41.984 40.800 0.009 0.000 1.175 256 D HN 0.141 nan 8.370 nan 0.000 0.584 257 I N 1.660 122.182 120.570 -0.079 0.000 2.478 257 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 257 I C -0.649 175.313 176.117 -0.257 0.000 1.042 257 I CA -0.702 60.459 61.300 -0.232 0.000 1.067 257 I CB 2.059 39.840 38.000 -0.364 0.000 1.233 257 I HN 0.100 nan 8.210 nan 0.000 0.431 258 I N 6.306 126.724 120.570 -0.253 0.000 2.354 258 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 258 I C -0.648 175.321 176.117 -0.246 0.000 0.989 258 I CA -0.702 60.529 61.300 -0.115 0.000 1.188 258 I CB 1.001 38.994 38.000 -0.011 0.000 1.342 258 I HN 0.382 nan 8.210 nan 0.000 0.457 259 Y N 4.475 124.754 120.300 -0.035 0.000 2.425 259 Y HA 0.463 5.013 4.550 -0.000 0.000 0.347 259 Y C 0.770 176.694 175.900 0.040 0.000 0.976 259 Y CA -0.668 57.387 58.100 -0.074 0.000 1.190 259 Y CB 1.101 39.396 38.460 -0.275 0.000 1.136 259 Y HN 0.631 nan 8.280 nan 0.000 0.517 260 A N 3.160 126.068 122.820 0.147 0.000 2.937 260 A HA 0.345 4.665 4.320 -0.000 0.000 0.338 260 A C -0.030 177.676 177.584 0.204 0.000 1.273 260 A CA -0.489 51.681 52.037 0.221 0.000 0.937 260 A CB -0.491 18.637 19.000 0.213 0.000 1.133 260 A HN 0.754 nan 8.150 nan 0.000 0.491 261 D N -0.034 120.467 120.400 0.167 0.000 2.594 261 D HA 0.219 4.859 4.640 -0.000 0.000 0.256 261 D C 0.888 177.287 176.300 0.165 0.000 1.393 261 D CA 0.448 54.388 54.000 -0.100 0.000 0.797 261 D CB -0.431 40.487 40.800 0.197 0.000 1.110 261 D HN 0.993 nan 8.370 nan 0.000 0.495 262 G N 0.298 109.340 108.800 0.403 0.000 2.168 262 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.263 262 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.263 262 G C 1.259 176.279 174.900 0.199 0.000 0.977 262 G CA 0.640 45.985 45.100 0.409 0.000 0.659 262 G HN 1.461 nan 8.290 nan 0.000 0.533 263 G N -1.163 107.727 108.800 0.151 0.000 2.159 263 G HA2 0.094 4.054 3.960 -0.000 0.000 0.256 263 G HA3 0.094 4.054 3.960 -0.000 0.000 0.256 263 G C 1.644 176.473 174.900 -0.120 0.000 0.977 263 G CA 1.280 46.398 45.100 0.031 0.000 0.652 263 G HN 2.075 nan 8.290 nan 0.000 0.531 264 A N 0.734 123.453 122.820 -0.169 0.000 1.940 264 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 264 A C 1.984 179.265 177.584 -0.506 0.000 1.176 264 A CA 2.270 54.024 52.037 -0.471 0.000 0.631 264 A CB -0.748 17.585 19.000 -1.112 0.000 0.814 264 A HN 1.418 nan 8.150 nan 0.000 0.446 265 H N -0.096 118.670 119.070 -0.506 0.000 2.559 265 H HA -0.028 4.528 4.556 -0.000 0.000 0.273 265 H C 1.362 176.470 175.328 -0.367 0.000 1.000 265 H CA 1.691 57.458 56.048 -0.469 0.000 1.195 265 H CB -0.915 28.567 29.762 -0.467 0.000 1.368 265 H HN 0.498 nan 8.280 nan 0.000 0.592 266 T N -2.033 112.045 114.554 -0.793 0.000 3.086 266 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 266 T C 0.393 174.881 174.700 -0.354 0.000 1.074 266 T CA -0.416 61.309 62.100 -0.625 0.000 0.988 266 T CB 0.322 68.860 68.868 -0.550 0.000 0.988 266 T HN 0.168 nan 8.240 nan 0.000 0.530 267 Q N 0.424 120.035 119.800 -0.316 0.000 2.356 267 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 267 Q C 0.175 176.047 176.000 -0.213 0.000 1.058 267 Q CA -0.692 54.976 55.803 -0.226 0.000 0.802 267 Q CB 2.483 31.104 28.738 -0.194 0.000 1.303 267 Q HN 0.134 nan 8.270 nan 0.000 0.444 268 L N 2.698 123.824 121.223 -0.162 0.000 2.127 268 L HA 0.193 4.533 4.340 -0.000 0.000 0.203 268 L C 0.420 177.214 176.870 -0.127 0.000 1.080 268 L CA 1.616 56.371 54.840 -0.141 0.000 0.768 268 L CB 0.259 42.253 42.059 -0.109 0.000 0.924 268 L HN 0.681 nan 8.230 nan 0.000 0.444 269 L N 0.000 121.157 121.223 -0.110 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 269 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502