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 2h7m_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 0.000 174.724 174.700 0.039 0.000 1.109 2 T CA 0.000 62.121 62.100 0.034 0.000 1.349 2 T CB 0.000 68.882 68.868 0.023 0.000 0.612 3 G N 1.567 110.390 108.800 0.039 0.000 2.544 3 G HA2 0.482 4.442 3.960 0.000 0.000 0.242 3 G HA3 0.482 4.442 3.960 0.000 0.000 0.242 3 G C 0.907 175.847 174.900 0.067 0.000 1.247 3 G CA -0.296 44.830 45.100 0.042 0.000 0.840 3 G HN 0.319 nan 8.290 nan 0.000 0.578 4 L N 1.300 122.566 121.223 0.072 0.000 2.131 4 L HA 0.073 4.413 4.340 0.000 0.000 0.210 4 L C 1.815 178.761 176.870 0.126 0.000 1.092 4 L CA 1.592 56.502 54.840 0.118 0.000 0.759 4 L CB -0.101 42.017 42.059 0.098 0.000 0.903 4 L HN 0.496 nan 8.230 nan 0.000 0.435 5 L N -0.551 120.720 121.223 0.081 0.000 3.141 5 L HA 0.262 4.602 4.340 0.000 0.000 0.267 5 L C -0.361 176.536 176.870 0.044 0.000 1.281 5 L CA -0.651 54.227 54.840 0.063 0.000 1.037 5 L CB -0.192 41.896 42.059 0.049 0.000 1.407 5 L HN -0.024 nan 8.230 nan 0.000 0.566 6 D N 1.650 122.079 120.400 0.048 0.000 2.533 6 D HA 0.185 4.825 4.640 0.000 0.000 0.236 6 D C 1.381 177.696 176.300 0.025 0.000 1.137 6 D CA 1.593 55.613 54.000 0.034 0.000 0.867 6 D CB 1.166 41.989 40.800 0.039 0.000 1.170 6 D HN 0.411 nan 8.370 nan 0.000 0.474 7 G N 2.347 111.157 108.800 0.017 0.000 2.184 7 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 7 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 7 G C 0.322 175.227 174.900 0.008 0.000 0.975 7 G CA 0.312 45.418 45.100 0.011 0.000 0.642 7 G HN 0.509 nan 8.290 nan 0.000 0.536 8 K N 0.566 120.972 120.400 0.011 0.000 2.205 8 K HA 0.490 4.811 4.320 0.000 0.000 0.279 8 K C 0.412 177.014 176.600 0.003 0.000 1.027 8 K CA -0.530 55.761 56.287 0.008 0.000 0.932 8 K CB 0.926 33.434 32.500 0.014 0.000 1.032 8 K HN 0.196 nan 8.250 nan 0.000 0.466 9 R N 3.196 123.696 120.500 -0.000 0.000 2.255 9 R HA 0.427 4.767 4.340 0.000 0.000 0.326 9 R C -0.355 175.942 176.300 -0.005 0.000 0.986 9 R CA -0.371 55.726 56.100 -0.004 0.000 0.847 9 R CB 0.583 30.879 30.300 -0.006 0.000 1.111 9 R HN 0.474 nan 8.270 nan 0.000 0.452 10 I N 3.870 124.436 120.570 -0.006 0.000 2.545 10 I HA 0.308 4.478 4.170 0.000 0.000 0.292 10 I C -0.609 175.504 176.117 -0.008 0.000 1.040 10 I CA -0.983 60.315 61.300 -0.004 0.000 1.068 10 I CB 2.287 40.289 38.000 0.003 0.000 1.251 10 I HN 0.389 nan 8.210 nan 0.000 0.424 11 L N 7.189 128.409 121.223 -0.007 0.000 2.289 11 L HA 0.638 4.978 4.340 0.000 0.000 0.285 11 L C -1.134 175.737 176.870 0.001 0.000 1.049 11 L CA -0.432 54.404 54.840 -0.008 0.000 0.804 11 L CB 1.247 43.299 42.059 -0.012 0.000 1.195 11 L HN 0.362 nan 8.230 nan 0.000 0.428 12 V N 4.492 124.404 119.914 -0.004 0.000 2.407 12 V HA 0.455 4.575 4.120 0.000 0.000 0.291 12 V C 0.029 176.124 176.094 0.002 0.000 1.018 12 V CA -0.388 61.914 62.300 0.003 0.000 0.842 12 V CB 1.588 33.406 31.823 -0.009 0.000 0.996 12 V HN 0.921 nan 8.190 nan 0.000 0.426 13 S N 2.854 118.557 115.700 0.004 0.000 2.745 13 S HA 0.854 5.325 4.470 0.000 0.000 0.292 13 S C 0.924 175.520 174.600 -0.005 0.000 1.133 13 S CA 0.169 58.363 58.200 -0.011 0.000 0.998 13 S CB 1.736 64.906 63.200 -0.050 0.000 1.087 13 S HN 2.202 nan 8.310 nan 0.000 0.551 14 G N -0.164 108.635 108.800 -0.001 0.000 2.175 14 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 14 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 14 G C -0.089 174.851 174.900 0.066 0.000 0.982 14 G CA -0.000 45.113 45.100 0.022 0.000 0.641 14 G HN 0.794 nan 8.290 nan 0.000 0.527 15 I N 0.461 121.075 120.570 0.074 0.000 2.416 15 I HA 0.479 4.649 4.170 0.000 0.000 0.288 15 I C 1.243 177.418 176.117 0.096 0.000 1.051 15 I CA -0.332 61.033 61.300 0.107 0.000 1.375 15 I CB 1.274 39.348 38.000 0.123 0.000 1.407 15 I HN 0.101 nan 8.210 nan 0.000 0.516 16 I N 4.171 124.796 120.570 0.091 0.000 4.866 16 I HA 0.080 4.250 4.170 0.000 0.000 0.325 16 I C 0.574 176.712 176.117 0.035 0.000 1.240 16 I CA 0.676 62.016 61.300 0.065 0.000 1.355 16 I CB 0.806 38.852 38.000 0.077 0.000 1.395 16 I HN 0.692 nan 8.210 nan 0.000 0.479 17 T N -2.504 112.063 114.554 0.022 0.000 2.838 17 T HA 0.332 4.682 4.350 0.000 0.000 0.292 17 T C 0.173 174.786 174.700 -0.144 0.000 1.113 17 T CA 0.102 62.175 62.100 -0.045 0.000 1.008 17 T CB 1.209 70.055 68.868 -0.038 0.000 1.259 17 T HN 0.112 nan 8.240 nan 0.000 0.520 18 D N 0.116 120.332 120.400 -0.306 0.000 2.363 18 D HA -0.005 4.635 4.640 0.000 0.000 0.226 18 D C 1.631 177.653 176.300 -0.462 0.000 1.020 18 D CA 0.804 54.368 54.000 -0.727 0.000 0.892 18 D CB -0.304 40.069 40.800 -0.712 0.000 0.900 18 D HN 0.531 nan 8.370 nan 0.000 0.531 19 S N -1.503 114.110 115.700 -0.144 0.000 2.540 19 S HA 0.162 4.632 4.470 0.000 0.000 0.218 19 S C 0.734 175.415 174.600 0.134 0.000 0.977 19 S CA -0.647 57.579 58.200 0.044 0.000 0.918 19 S CB -0.202 63.008 63.200 0.016 0.000 0.806 19 S HN 0.008 nan 8.310 nan 0.000 0.496 20 S N 1.937 117.698 115.700 0.103 0.000 2.552 20 S HA 0.255 4.725 4.470 0.000 0.000 0.289 20 S C 1.325 176.078 174.600 0.255 0.000 1.304 20 S CA -0.313 57.978 58.200 0.152 0.000 1.063 20 S CB 0.206 63.490 63.200 0.140 0.000 0.848 20 S HN 0.418 nan 8.310 nan 0.000 0.499 21 I N 2.252 122.944 120.570 0.203 0.000 2.264 21 I HA -0.266 3.905 4.170 0.000 0.000 0.248 21 I C 2.469 178.718 176.117 0.220 0.000 1.111 21 I CA 1.389 62.822 61.300 0.222 0.000 1.382 21 I CB -0.491 37.593 38.000 0.140 0.000 1.060 21 I HN 0.786 nan 8.210 nan 0.000 0.418 22 A N 0.414 123.333 122.820 0.165 0.000 1.972 22 A HA -0.247 4.073 4.320 0.000 0.000 0.219 22 A C 2.188 179.831 177.584 0.098 0.000 1.169 22 A CA 1.259 53.366 52.037 0.117 0.000 0.635 22 A CB -0.854 18.198 19.000 0.087 0.000 0.810 22 A HN 0.468 nan 8.150 nan 0.000 0.446 23 F N 0.261 120.203 119.950 -0.012 0.000 2.146 23 F HA -0.181 4.346 4.527 0.000 0.000 0.298 23 F C 2.468 178.164 175.800 -0.172 0.000 1.096 23 F CA 2.069 59.997 58.000 -0.119 0.000 1.275 23 F CB -0.242 38.633 39.000 -0.209 0.000 1.008 23 F HN 0.380 nan 8.300 nan 0.000 0.480 24 H N -0.070 119.137 119.070 0.228 0.000 2.423 24 H HA -0.057 4.499 4.556 0.000 0.000 0.297 24 H C 2.506 177.847 175.328 0.022 0.000 1.075 24 H CA 1.846 57.973 56.048 0.131 0.000 1.342 24 H CB -0.356 29.489 29.762 0.139 0.000 1.395 24 H HN 0.344 nan 8.280 nan 0.000 0.530 25 I N 0.711 121.352 120.570 0.119 0.000 2.179 25 I HA -0.231 3.939 4.170 0.000 0.000 0.242 25 I C 2.831 178.939 176.117 -0.016 0.000 1.088 25 I CA 0.957 62.294 61.300 0.062 0.000 1.357 25 I CB -0.270 37.770 38.000 0.068 0.000 1.051 25 I HN 0.146 nan 8.210 nan 0.000 0.409 26 A N 0.804 123.568 122.820 -0.094 0.000 1.877 26 A HA -0.258 4.063 4.320 0.000 0.000 0.216 26 A C 2.439 179.905 177.584 -0.197 0.000 1.186 26 A CA 1.895 53.834 52.037 -0.163 0.000 0.620 26 A CB -0.681 18.166 19.000 -0.255 0.000 0.822 26 A HN 0.370 nan 8.150 nan 0.000 0.443 27 R N -0.346 119.985 120.500 -0.281 0.000 2.070 27 R HA -0.113 4.227 4.340 0.000 0.000 0.233 27 R C 1.910 178.164 176.300 -0.076 0.000 1.137 27 R CA 2.015 57.986 56.100 -0.215 0.000 0.945 27 R CB -0.503 29.674 30.300 -0.204 0.000 0.845 27 R HN 0.276 nan 8.270 nan 0.000 0.430 28 V N 1.241 121.142 119.914 -0.022 0.000 2.407 28 V HA -0.204 3.916 4.120 0.000 0.000 0.248 28 V C 2.532 178.627 176.094 0.002 0.000 1.055 28 V CA 1.830 64.137 62.300 0.012 0.000 1.049 28 V CB -0.737 31.111 31.823 0.043 0.000 0.662 28 V HN 0.576 nan 8.190 nan 0.000 0.455 29 A N -0.714 122.100 122.820 -0.009 0.000 1.902 29 A HA -0.280 4.041 4.320 0.000 0.000 0.217 29 A C 2.196 179.773 177.584 -0.013 0.000 1.181 29 A CA 1.900 53.935 52.037 -0.003 0.000 0.623 29 A CB -0.445 18.549 19.000 -0.009 0.000 0.818 29 A HN 0.619 nan 8.150 nan 0.000 0.443 30 Q N -0.599 119.179 119.800 -0.036 0.000 2.119 30 Q HA -0.173 4.168 4.340 0.000 0.000 0.201 30 Q C 1.869 177.858 176.000 -0.019 0.000 0.972 30 Q CA 1.448 57.230 55.803 -0.035 0.000 0.847 30 Q CB -0.189 28.513 28.738 -0.060 0.000 0.903 30 Q HN 0.771 nan 8.270 nan 0.000 0.433 31 E N 0.453 120.644 120.200 -0.016 0.000 2.204 31 E HA -0.157 4.193 4.350 0.000 0.000 0.195 31 E C 1.325 177.929 176.600 0.006 0.000 0.990 31 E CA 0.608 57.006 56.400 -0.003 0.000 0.821 31 E CB 0.148 29.850 29.700 0.004 0.000 0.750 31 E HN 0.232 nan 8.360 nan 0.000 0.477 32 Q N -0.591 119.215 119.800 0.010 0.000 2.222 32 Q HA 0.117 4.457 4.340 0.000 0.000 0.206 32 Q C 0.872 176.885 176.000 0.023 0.000 0.877 32 Q CA 0.510 56.326 55.803 0.021 0.000 0.958 32 Q CB 1.158 29.915 28.738 0.031 0.000 1.075 32 Q HN 0.423 nan 8.270 nan 0.000 0.483 33 G N 0.289 109.097 108.800 0.013 0.000 2.176 33 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 33 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 33 G C 0.386 175.291 174.900 0.009 0.000 0.979 33 G CA 0.103 45.210 45.100 0.012 0.000 0.641 33 G HN 0.582 nan 8.290 nan 0.000 0.530 34 A N -0.178 122.645 122.820 0.006 0.000 2.371 34 A HA 0.660 4.980 4.320 0.000 0.000 0.257 34 A C 0.507 178.086 177.584 -0.008 0.000 1.089 34 A CA 0.700 52.739 52.037 0.002 0.000 0.794 34 A CB 0.556 19.558 19.000 0.003 0.000 1.029 34 A HN 0.735 nan 8.150 nan 0.000 0.488 35 Q N 1.985 121.781 119.800 -0.007 0.000 2.340 35 Q HA 0.568 4.908 4.340 0.000 0.000 0.259 35 Q C -1.375 174.615 176.000 -0.016 0.000 0.964 35 Q CA -0.310 55.486 55.803 -0.012 0.000 0.900 35 Q CB 0.533 29.266 28.738 -0.008 0.000 1.228 35 Q HN 0.722 nan 8.270 nan 0.000 0.449 36 L N 2.941 124.150 121.223 -0.024 0.000 2.352 36 L HA 0.700 5.040 4.340 0.000 0.000 0.269 36 L C -0.591 176.263 176.870 -0.026 0.000 1.034 36 L CA -1.202 53.622 54.840 -0.028 0.000 0.806 36 L CB 1.875 43.909 42.059 -0.042 0.000 1.244 36 L HN 0.360 nan 8.230 nan 0.000 0.447 37 V N 2.761 122.661 119.914 -0.024 0.000 2.577 37 V HA 0.452 4.572 4.120 0.000 0.000 0.303 37 V C -0.262 175.819 176.094 -0.022 0.000 1.042 37 V CA -0.393 61.894 62.300 -0.022 0.000 0.872 37 V CB 2.109 33.920 31.823 -0.019 0.000 0.998 37 V HN 0.489 nan 8.190 nan 0.000 0.423 38 L N 4.019 125.229 121.223 -0.022 0.000 2.331 38 L HA 0.852 5.192 4.340 0.000 0.000 0.275 38 L C 0.219 177.083 176.870 -0.010 0.000 1.022 38 L CA -0.472 54.358 54.840 -0.017 0.000 0.812 38 L CB 2.326 44.373 42.059 -0.019 0.000 1.257 38 L HN 0.771 nan 8.230 nan 0.000 0.435 39 T N -1.282 113.271 114.554 -0.001 0.000 2.861 39 T HA 0.802 5.153 4.350 0.000 0.000 0.287 39 T C -0.278 174.439 174.700 0.028 0.000 1.003 39 T CA -0.686 61.418 62.100 0.006 0.000 0.977 39 T CB 1.970 70.841 68.868 0.005 0.000 0.996 39 T HN 0.775 nan 8.240 nan 0.000 0.448 40 G N 1.293 110.118 108.800 0.042 0.000 2.574 40 G HA2 0.636 4.596 3.960 0.000 0.000 0.299 40 G HA3 0.636 4.596 3.960 0.000 0.000 0.299 40 G C -1.946 173.039 174.900 0.142 0.000 1.298 40 G CA -0.889 44.256 45.100 0.075 0.000 0.952 40 G HN 0.745 nan 8.290 nan 0.000 0.477 41 F N 1.542 121.485 119.950 -0.012 0.000 2.426 41 F HA 0.500 5.027 4.527 0.000 0.000 0.348 41 F C 0.817 176.607 175.800 -0.017 0.000 1.124 41 F CA -0.669 57.323 58.000 -0.012 0.000 1.008 41 F CB 1.665 40.643 39.000 -0.036 0.000 1.139 41 F HN 0.722 nan 8.300 nan 0.000 0.452 42 D N 2.898 122.915 120.400 -0.639 0.000 4.241 42 D HA -0.313 4.327 4.640 0.000 0.000 0.223 42 D C 0.401 176.503 176.300 -0.330 0.000 1.238 42 D CA 2.085 55.681 54.000 -0.674 0.000 2.331 42 D CB -0.571 39.492 40.800 -1.228 0.000 1.209 42 D HN 0.762 nan 8.370 nan 0.000 0.407 43 R N 0.882 121.216 120.500 -0.277 0.000 4.071 43 R HA 0.230 4.570 4.340 0.000 0.000 0.220 43 R C 1.104 177.352 176.300 -0.087 0.000 1.614 43 R CA -0.472 55.539 56.100 -0.149 0.000 1.505 43 R CB 0.169 30.395 30.300 -0.123 0.000 1.384 43 R HN 0.264 nan 8.270 nan 0.000 0.758 44 L N 0.630 121.808 121.223 -0.076 0.000 2.131 44 L HA -0.133 4.207 4.340 0.000 0.000 0.210 44 L C 2.068 178.919 176.870 -0.032 0.000 1.092 44 L CA 1.610 56.423 54.840 -0.044 0.000 0.759 44 L CB -0.587 41.446 42.059 -0.042 0.000 0.903 44 L HN 0.337 nan 8.230 nan 0.000 0.435 45 R N -0.100 120.378 120.500 -0.037 0.000 2.081 45 R HA -0.111 4.229 4.340 0.000 0.000 0.235 45 R C 2.254 178.542 176.300 -0.021 0.000 1.131 45 R CA 0.954 57.038 56.100 -0.027 0.000 0.960 45 R CB -0.816 29.466 30.300 -0.029 0.000 0.856 45 R HN 0.247 nan 8.270 nan 0.000 0.436 46 L N 0.095 121.303 121.223 -0.026 0.000 1.994 46 L HA -0.164 4.177 4.340 0.000 0.000 0.208 46 L C 1.939 178.806 176.870 -0.005 0.000 1.071 46 L CA 1.720 56.548 54.840 -0.019 0.000 0.745 46 L CB -0.259 41.784 42.059 -0.027 0.000 0.892 46 L HN 0.217 nan 8.230 nan 0.000 0.431 47 I N -0.228 120.341 120.570 -0.002 0.000 2.264 47 I HA -0.330 3.840 4.170 0.000 0.000 0.248 47 I C 2.585 178.719 176.117 0.029 0.000 1.111 47 I CA 1.188 62.501 61.300 0.021 0.000 1.382 47 I CB -0.317 37.695 38.000 0.020 0.000 1.060 47 I HN 0.402 nan 8.210 nan 0.000 0.418 48 Q N 1.292 121.099 119.800 0.012 0.000 2.084 48 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 48 Q C 2.302 178.314 176.000 0.021 0.000 0.978 48 Q CA 1.632 57.442 55.803 0.012 0.000 0.844 48 Q CB -0.362 28.375 28.738 -0.001 0.000 0.898 48 Q HN 0.237 nan 8.270 nan 0.000 0.426 49 R N -0.037 120.472 120.500 0.014 0.000 2.096 49 R HA -0.095 4.246 4.340 0.000 0.000 0.235 49 R C 1.873 178.191 176.300 0.030 0.000 1.127 49 R CA 1.269 57.377 56.100 0.014 0.000 0.968 49 R CB -0.302 29.998 30.300 0.000 0.000 0.861 49 R HN 0.358 nan 8.270 nan 0.000 0.440 50 I N 1.196 121.790 120.570 0.040 0.000 2.202 50 I HA -0.203 3.967 4.170 0.000 0.000 0.242 50 I C 2.285 178.522 176.117 0.199 0.000 1.091 50 I CA 1.947 63.287 61.300 0.067 0.000 1.368 50 I CB -1.529 36.503 38.000 0.052 0.000 1.058 50 I HN 0.274 nan 8.210 nan 0.000 0.410 51 T N -2.454 112.201 114.554 0.169 0.000 3.113 51 T HA -0.077 4.273 4.350 0.000 0.000 0.263 51 T C 1.288 176.039 174.700 0.084 0.000 1.143 51 T CA 0.612 62.800 62.100 0.147 0.000 1.090 51 T CB -0.320 68.580 68.868 0.052 0.000 0.922 51 T HN 0.140 nan 8.240 nan 0.000 0.521 52 D N 1.421 121.866 120.400 0.075 0.000 2.310 52 D HA -0.018 4.622 4.640 0.000 0.000 0.212 52 D C 2.093 178.430 176.300 0.061 0.000 0.965 52 D CA 0.491 54.518 54.000 0.045 0.000 0.879 52 D CB -0.044 40.775 40.800 0.032 0.000 0.921 52 D HN 0.341 nan 8.370 nan 0.000 0.510 53 R N 0.009 120.581 120.500 0.120 0.000 2.275 53 R HA 0.130 4.471 4.340 0.000 0.000 0.199 53 R C 0.936 177.321 176.300 0.141 0.000 0.989 53 R CA -0.114 56.075 56.100 0.148 0.000 1.016 53 R CB -0.274 30.148 30.300 0.203 0.000 0.918 53 R HN 0.249 nan 8.270 nan 0.000 0.473 54 L N 1.757 123.011 121.223 0.051 0.000 2.483 54 L HA 0.033 4.373 4.340 0.000 0.000 0.275 54 L C -0.951 175.891 176.870 -0.048 0.000 1.220 54 L CA -1.249 53.529 54.840 -0.104 0.000 0.833 54 L CB 0.152 42.080 42.059 -0.217 0.000 1.102 54 L HN -0.142 nan 8.230 nan 0.000 0.490 55 P HA -0.136 nan 4.420 nan 0.000 0.216 55 P C -0.373 176.910 177.300 -0.027 0.000 1.150 55 P CA 1.192 64.273 63.100 -0.031 0.000 0.843 55 P CB 0.258 31.936 31.700 -0.036 0.000 0.787 56 A N -2.171 120.624 122.820 -0.041 0.000 2.527 56 A HA 0.507 4.828 4.320 0.000 0.000 0.293 56 A C -0.548 177.016 177.584 -0.034 0.000 1.117 56 A CA -0.720 51.298 52.037 -0.031 0.000 0.723 56 A CB 1.118 20.101 19.000 -0.028 0.000 1.313 56 A HN -0.299 nan 8.150 nan 0.000 0.411 57 K N 0.183 120.569 120.400 -0.024 0.000 2.355 57 K HA 0.509 4.830 4.320 0.000 0.000 0.270 57 K C -0.244 176.340 176.600 -0.028 0.000 1.003 57 K CA 0.506 56.780 56.287 -0.022 0.000 0.957 57 K CB 1.114 33.605 32.500 -0.015 0.000 0.939 57 K HN 1.051 nan 8.250 nan 0.000 0.482 58 A N 4.569 127.372 122.820 -0.028 0.000 2.456 58 A HA 0.439 4.759 4.320 0.000 0.000 0.288 58 A C -2.666 174.904 177.584 -0.024 0.000 1.042 58 A CA -1.396 50.623 52.037 -0.030 0.000 0.738 58 A CB 1.063 20.037 19.000 -0.044 0.000 1.266 58 A HN 0.359 nan 8.150 nan 0.000 0.407 59 P HA 0.314 nan 4.420 nan 0.000 0.265 59 P C -0.709 176.579 177.300 -0.020 0.000 1.193 59 P CA -0.030 63.059 63.100 -0.020 0.000 0.765 59 P CB 0.485 32.174 31.700 -0.019 0.000 0.823 60 L N 4.880 126.091 121.223 -0.019 0.000 2.296 60 L HA 0.437 4.777 4.340 0.000 0.000 0.286 60 L C -1.255 175.600 176.870 -0.025 0.000 1.023 60 L CA -0.181 54.648 54.840 -0.018 0.000 0.812 60 L CB 0.483 42.534 42.059 -0.013 0.000 1.223 60 L HN 0.217 nan 8.230 nan 0.000 0.421 61 L N 3.986 125.193 121.223 -0.027 0.000 2.346 61 L HA 0.544 4.885 4.340 0.000 0.000 0.274 61 L C -0.076 176.765 176.870 -0.047 0.000 1.007 61 L CA -0.740 54.074 54.840 -0.043 0.000 0.818 61 L CB 1.944 43.977 42.059 -0.043 0.000 1.284 61 L HN 0.618 nan 8.230 nan 0.000 0.424 62 E N 2.829 122.977 120.200 -0.087 0.000 2.313 62 E HA 0.419 4.770 4.350 0.000 0.000 0.276 62 E C -1.470 175.062 176.600 -0.114 0.000 1.031 62 E CA -0.569 55.776 56.400 -0.092 0.000 0.857 62 E CB 1.297 30.908 29.700 -0.147 0.000 1.040 62 E HN 0.384 nan 8.360 nan 0.000 0.408 63 L N 5.026 126.283 121.223 0.058 0.000 2.611 63 L HA 0.304 4.644 4.340 0.000 0.000 0.263 63 L C -1.900 175.140 176.870 0.284 0.000 0.969 63 L CA -0.497 54.437 54.840 0.156 0.000 0.894 63 L CB 1.821 43.920 42.059 0.067 0.000 1.229 63 L HN 0.517 nan 8.230 nan 0.000 0.416 64 D N 3.393 124.066 120.400 0.455 0.000 2.373 64 D HA 0.221 4.861 4.640 0.000 0.000 0.227 64 D C 1.190 177.478 176.300 -0.020 0.000 1.091 64 D CA -0.145 53.962 54.000 0.179 0.000 0.840 64 D CB 1.739 42.656 40.800 0.195 0.000 1.060 64 D HN 0.422 nan 8.370 nan 0.000 0.502 65 V N 1.937 121.767 119.914 -0.140 0.000 3.026 65 V HA -0.138 3.982 4.120 0.000 0.000 0.265 65 V C 1.358 177.360 176.094 -0.153 0.000 1.121 65 V CA 1.251 63.495 62.300 -0.092 0.000 1.142 65 V CB -0.700 31.081 31.823 -0.070 0.000 0.730 65 V HN 0.528 nan 8.190 nan 0.000 0.503 66 Q N 0.834 120.458 119.800 -0.293 0.000 2.392 66 Q HA 0.179 4.520 4.340 0.000 0.000 0.203 66 Q C 0.628 176.548 176.000 -0.133 0.000 0.917 66 Q CA 0.099 55.693 55.803 -0.349 0.000 0.939 66 Q CB 0.140 28.615 28.738 -0.438 0.000 1.063 66 Q HN 0.838 nan 8.270 nan 0.000 0.516 67 N N 0.885 119.496 118.700 -0.149 0.000 2.462 67 N HA -0.000 4.740 4.740 0.000 0.000 0.242 67 N C 0.497 175.971 175.510 -0.061 0.000 1.010 67 N CA -0.077 52.857 53.050 -0.193 0.000 0.939 67 N CB 0.862 39.001 38.487 -0.579 0.000 1.127 67 N HN -0.097 nan 8.380 nan 0.000 0.509 68 E N 2.420 122.616 120.200 -0.006 0.000 2.118 68 E HA -0.217 4.134 4.350 0.000 0.000 0.195 68 E C 0.865 177.500 176.600 0.058 0.000 0.992 68 E CA 1.566 57.993 56.400 0.046 0.000 0.804 68 E CB 0.206 29.932 29.700 0.043 0.000 0.741 68 E HN 0.689 nan 8.360 nan 0.000 0.458 69 E N -1.066 119.163 120.200 0.049 0.000 2.106 69 E HA -0.186 4.164 4.350 0.000 0.000 0.192 69 E C 1.961 178.674 176.600 0.188 0.000 0.984 69 E CA 1.014 57.474 56.400 0.100 0.000 0.806 69 E CB -0.182 29.578 29.700 0.100 0.000 0.750 69 E HN 0.392 nan 8.360 nan 0.000 0.458 70 H N 0.606 119.691 119.070 0.025 0.000 2.353 70 H HA -0.077 4.479 4.556 0.000 0.000 0.300 70 H C 2.136 177.476 175.328 0.019 0.000 1.090 70 H CA 0.992 57.054 56.048 0.023 0.000 1.327 70 H CB -0.335 29.444 29.762 0.028 0.000 1.383 70 H HN 0.096 nan 8.280 nan 0.000 0.508 71 L N -0.487 120.833 121.223 0.161 0.000 2.093 71 L HA -0.080 4.260 4.340 0.000 0.000 0.208 71 L C 2.636 179.544 176.870 0.062 0.000 1.085 71 L CA 0.936 55.831 54.840 0.092 0.000 0.755 71 L CB -0.455 41.655 42.059 0.086 0.000 0.904 71 L HN 0.248 nan 8.230 nan 0.000 0.435 72 A N -0.258 122.603 122.820 0.067 0.000 2.015 72 A HA -0.163 4.157 4.320 0.000 0.000 0.219 72 A C 2.395 180.000 177.584 0.036 0.000 1.163 72 A CA 1.826 53.891 52.037 0.047 0.000 0.646 72 A CB -0.418 18.611 19.000 0.049 0.000 0.806 72 A HN 0.506 nan 8.150 nan 0.000 0.448 73 S N -1.448 114.277 115.700 0.041 0.000 2.524 73 S HA 0.122 4.593 4.470 0.000 0.000 0.215 73 S C 1.556 176.159 174.600 0.005 0.000 0.986 73 S CA 0.480 58.693 58.200 0.021 0.000 0.911 73 S CB -0.260 62.952 63.200 0.019 0.000 0.805 73 S HN 0.277 nan 8.310 nan 0.000 0.501 74 L N 2.760 123.989 121.223 0.010 0.000 1.990 74 L HA 0.011 4.352 4.340 0.000 0.000 0.213 74 L C 2.707 179.570 176.870 -0.012 0.000 1.072 74 L CA 2.175 57.012 54.840 -0.005 0.000 0.755 74 L CB -1.317 40.745 42.059 0.004 0.000 0.889 74 L HN 0.379 nan 8.230 nan 0.000 0.432 75 A N -0.765 122.048 122.820 -0.011 0.000 1.908 75 A HA -0.143 4.178 4.320 0.000 0.000 0.218 75 A C 2.338 179.915 177.584 -0.012 0.000 1.181 75 A CA 1.817 53.844 52.037 -0.016 0.000 0.627 75 A CB -1.622 17.368 19.000 -0.015 0.000 0.818 75 A HN 0.575 nan 8.150 nan 0.000 0.445 76 G N -0.820 107.976 108.800 -0.007 0.000 2.402 76 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 76 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 76 G C 1.764 176.657 174.900 -0.011 0.000 1.162 76 G CA 0.814 45.911 45.100 -0.006 0.000 0.777 76 G HN 0.571 nan 8.290 nan 0.000 0.539 77 R N -0.267 120.223 120.500 -0.016 0.000 2.115 77 R HA 0.024 4.364 4.340 0.000 0.000 0.230 77 R C 2.615 178.902 176.300 -0.022 0.000 1.111 77 R CA 0.903 56.989 56.100 -0.023 0.000 0.976 77 R CB -0.377 29.902 30.300 -0.034 0.000 0.870 77 R HN 0.302 nan 8.270 nan 0.000 0.445 78 V N 0.400 120.302 119.914 -0.020 0.000 2.307 78 V HA -0.213 3.907 4.120 0.000 0.000 0.245 78 V C 2.105 178.190 176.094 -0.016 0.000 1.045 78 V CA 2.085 64.373 62.300 -0.020 0.000 1.024 78 V CB -0.490 31.320 31.823 -0.021 0.000 0.651 78 V HN 0.363 nan 8.190 nan 0.000 0.449 79 T N -0.452 114.093 114.554 -0.014 0.000 2.759 79 T HA -0.250 4.100 4.350 0.000 0.000 0.269 79 T C 1.866 176.560 174.700 -0.009 0.000 1.042 79 T CA 1.847 63.941 62.100 -0.010 0.000 1.140 79 T CB -0.209 68.655 68.868 -0.007 0.000 0.864 79 T HN 0.663 nan 8.240 nan 0.000 0.455 80 E N 0.774 120.968 120.200 -0.011 0.000 2.110 80 E HA -0.100 4.250 4.350 0.000 0.000 0.193 80 E C 2.311 178.904 176.600 -0.012 0.000 0.988 80 E CA 0.986 57.380 56.400 -0.011 0.000 0.804 80 E CB -0.171 29.521 29.700 -0.012 0.000 0.745 80 E HN 0.493 nan 8.360 nan 0.000 0.458 81 A N 1.324 124.136 122.820 -0.014 0.000 1.929 81 A HA -0.067 4.253 4.320 0.000 0.000 0.216 81 A C 2.157 179.733 177.584 -0.013 0.000 1.176 81 A CA 1.240 53.268 52.037 -0.015 0.000 0.628 81 A CB -0.559 18.430 19.000 -0.018 0.000 0.816 81 A HN 0.519 nan 8.150 nan 0.000 0.444 82 I N -4.366 116.197 120.570 -0.012 0.000 3.860 82 I HA 0.491 4.661 4.170 0.000 0.000 0.319 82 I C 0.831 176.943 176.117 -0.008 0.000 1.279 82 I CA 0.339 61.633 61.300 -0.010 0.000 1.220 82 I CB -0.299 37.695 38.000 -0.010 0.000 1.027 82 I HN 0.374 nan 8.210 nan 0.000 0.428 83 G N 1.994 110.790 108.800 -0.007 0.000 3.055 83 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 83 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 83 G C -0.135 174.763 174.900 -0.004 0.000 1.087 83 G CA -0.549 44.548 45.100 -0.005 0.000 0.779 83 G HN 0.787 nan 8.290 nan 0.000 0.599 84 A N 1.004 123.822 122.820 -0.003 0.000 2.561 84 A HA 0.686 5.006 4.320 0.000 0.000 0.234 84 A C 2.083 179.667 177.584 -0.000 0.000 1.055 84 A CA 2.363 54.399 52.037 -0.001 0.000 0.756 84 A CB 0.157 19.157 19.000 -0.001 0.000 0.986 84 A HN 3.003 nan 8.150 nan 0.000 0.505 85 G N 1.747 110.548 108.800 0.001 0.000 2.217 85 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 85 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 85 G C 0.125 175.026 174.900 0.002 0.000 0.990 85 G CA 0.235 45.337 45.100 0.002 0.000 0.627 85 G HN 0.859 nan 8.290 nan 0.000 0.522 86 N N 0.717 119.417 118.700 0.000 0.000 2.417 86 N HA 0.632 5.373 4.740 0.000 0.000 0.300 86 N C -0.120 175.389 175.510 -0.002 0.000 1.102 86 N CA -0.098 52.951 53.050 -0.001 0.000 0.886 86 N CB 1.636 40.122 38.487 -0.003 0.000 1.203 86 N HN 0.403 nan 8.380 nan 0.000 0.496 87 K N 0.637 121.037 120.400 -0.001 0.000 2.378 87 K HA 0.553 4.873 4.320 0.000 0.000 0.244 87 K C -0.401 176.194 176.600 -0.008 0.000 1.039 87 K CA -0.764 55.521 56.287 -0.004 0.000 0.863 87 K CB 1.819 34.320 32.500 0.002 0.000 1.326 87 K HN 0.226 nan 8.250 nan 0.000 0.460 88 L N 1.230 122.444 121.223 -0.015 0.000 2.375 88 L HA 0.167 4.507 4.340 0.000 0.000 0.271 88 L C 0.585 177.447 176.870 -0.014 0.000 1.107 88 L CA -0.047 54.783 54.840 -0.017 0.000 0.806 88 L CB 0.658 42.702 42.059 -0.026 0.000 1.146 88 L HN 0.668 nan 8.230 nan 0.000 0.447 89 D N 0.954 121.349 120.400 -0.009 0.000 2.423 89 D HA 0.185 4.825 4.640 0.000 0.000 0.208 89 D C 0.516 176.814 176.300 -0.004 0.000 1.068 89 D CA 0.376 54.373 54.000 -0.005 0.000 0.860 89 D CB 1.464 42.264 40.800 -0.001 0.000 0.992 89 D HN 0.663 nan 8.370 nan 0.000 0.504 90 G N 0.122 108.920 108.800 -0.004 0.000 2.718 90 G HA2 0.507 4.467 3.960 0.000 0.000 0.295 90 G HA3 0.507 4.467 3.960 0.000 0.000 0.295 90 G C -1.566 173.334 174.900 -0.000 0.000 1.421 90 G CA -0.328 44.774 45.100 0.003 0.000 0.902 90 G HN -0.077 nan 8.290 nan 0.000 0.501 91 V N 0.593 120.511 119.914 0.008 0.000 2.623 91 V HA 0.565 4.686 4.120 0.000 0.000 0.304 91 V C -0.596 175.531 176.094 0.055 0.000 1.054 91 V CA -0.691 61.615 62.300 0.011 0.000 0.882 91 V CB 1.911 33.718 31.823 -0.025 0.000 1.002 91 V HN 0.652 nan 8.190 nan 0.000 0.424 92 V N 4.284 124.239 119.914 0.069 0.000 2.378 92 V HA 0.411 4.531 4.120 0.000 0.000 0.288 92 V C -0.341 175.845 176.094 0.153 0.000 1.016 92 V CA -0.606 61.763 62.300 0.115 0.000 0.840 92 V CB 1.484 33.356 31.823 0.081 0.000 0.994 92 V HN 0.892 nan 8.190 nan 0.000 0.431 93 H N 3.935 123.086 119.070 0.134 0.000 2.597 93 H HA 0.414 4.970 4.556 0.000 0.000 0.303 93 H C -0.361 175.049 175.328 0.136 0.000 1.057 93 H CA 0.014 56.157 56.048 0.158 0.000 1.261 93 H CB 1.615 31.564 29.762 0.312 0.000 1.397 93 H HN 0.591 nan 8.280 nan 0.000 0.461 94 S N 7.118 122.812 115.700 -0.010 0.000 2.327 94 S HA 0.369 4.839 4.470 0.000 0.000 0.203 94 S C -0.505 174.070 174.600 -0.041 0.000 1.326 94 S CA -0.541 57.691 58.200 0.054 0.000 1.248 94 S CB -0.681 62.562 63.200 0.072 0.000 1.199 94 S HN 0.580 nan 8.310 nan 0.000 0.422 95 I N 1.600 122.061 120.570 -0.182 0.000 2.474 95 I HA 0.733 4.904 4.170 0.000 0.000 0.294 95 I C 0.393 176.556 176.117 0.076 0.000 1.005 95 I CA -0.720 60.490 61.300 -0.149 0.000 1.113 95 I CB 2.183 39.938 38.000 -0.409 0.000 1.289 95 I HN 0.466 nan 8.210 nan 0.000 0.436 96 G N 5.051 113.913 108.800 0.103 0.000 2.732 96 G HA2 0.693 4.654 3.960 0.000 0.000 0.296 96 G HA3 0.693 4.654 3.960 0.000 0.000 0.296 96 G C -2.054 172.980 174.900 0.223 0.000 1.448 96 G CA -0.404 44.794 45.100 0.163 0.000 0.911 96 G HN 0.414 nan 8.290 nan 0.000 0.528 97 F N 1.072 121.034 119.950 0.020 0.000 2.704 97 F HA 0.761 5.288 4.527 0.000 0.000 0.312 97 F C -1.720 174.081 175.800 0.001 0.000 1.108 97 F CA -1.003 56.999 58.000 0.003 0.000 1.005 97 F CB 2.318 41.297 39.000 -0.036 0.000 1.277 97 F HN 0.694 nan 8.300 nan 0.000 0.445 98 M N 7.249 126.205 119.600 -1.074 0.000 2.294 98 M HA 0.547 5.027 4.480 0.000 0.000 0.280 98 M C -2.926 172.796 176.300 -0.963 0.000 1.085 98 M CA -1.868 52.983 55.300 -0.748 0.000 0.969 98 M CB 1.979 34.389 32.600 -0.317 0.000 1.770 98 M HN 0.251 nan 8.290 nan 0.000 0.485 99 P HA 0.145 nan 4.420 nan 0.000 0.268 99 P C -0.128 177.048 177.300 -0.207 0.000 1.208 99 P CA 0.055 62.958 63.100 -0.329 0.000 0.777 99 P CB 0.485 32.126 31.700 -0.099 0.000 0.875 100 Q N 0.051 119.788 119.800 -0.105 0.000 2.234 100 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 100 Q C 1.841 177.828 176.000 -0.021 0.000 0.980 100 Q CA 1.764 57.538 55.803 -0.049 0.000 0.869 100 Q CB -0.494 28.239 28.738 -0.009 0.000 0.912 100 Q HN 0.539 nan 8.270 nan 0.000 0.436 101 T N -0.965 113.571 114.554 -0.030 0.000 2.995 101 T HA -0.035 4.315 4.350 0.000 0.000 0.269 101 T C 1.451 176.160 174.700 0.014 0.000 1.091 101 T CA 1.206 63.299 62.100 -0.011 0.000 1.128 101 T CB -0.103 68.742 68.868 -0.039 0.000 0.891 101 T HN 0.445 nan 8.240 nan 0.000 0.492 102 G N 0.031 108.828 108.800 -0.005 0.000 3.088 102 G HA2 0.427 4.387 3.960 0.000 0.000 0.217 102 G HA3 0.427 4.387 3.960 0.000 0.000 0.217 102 G C 0.304 175.306 174.900 0.171 0.000 1.159 102 G CA -0.263 44.906 45.100 0.116 0.000 0.760 102 G HN 0.441 nan 8.290 nan 0.000 0.550 103 M N -1.627 118.018 119.600 0.075 0.000 2.744 103 M HA 0.575 5.056 4.480 0.000 0.000 0.283 103 M C 0.710 177.055 176.300 0.074 0.000 1.275 103 M CA -0.004 55.339 55.300 0.071 0.000 0.796 103 M CB 2.015 34.624 32.600 0.016 0.000 1.739 103 M HN 0.301 nan 8.290 nan 0.000 0.454 104 G N 0.821 109.669 108.800 0.080 0.000 2.525 104 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 104 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 104 G C 0.193 175.134 174.900 0.070 0.000 1.238 104 G CA 0.232 45.372 45.100 0.067 0.000 0.926 104 G HN 1.092 nan 8.290 nan 0.000 0.574 105 I N -0.714 119.890 120.570 0.056 0.000 3.251 105 I HA 0.257 4.428 4.170 0.000 0.000 0.277 105 I C 0.866 177.021 176.117 0.062 0.000 1.268 105 I CA 0.778 62.110 61.300 0.054 0.000 1.449 105 I CB -0.334 37.691 38.000 0.042 0.000 1.083 105 I HN 0.382 nan 8.210 nan 0.000 0.464 106 N N 3.382 122.123 118.700 0.069 0.000 2.454 106 N HA 0.150 4.891 4.740 0.000 0.000 0.260 106 N C -2.393 173.180 175.510 0.106 0.000 1.218 106 N CA -1.122 51.974 53.050 0.077 0.000 0.904 106 N CB 0.240 38.769 38.487 0.070 0.000 1.065 106 N HN 0.028 nan 8.380 nan 0.000 0.462 107 P HA -0.048 nan 4.420 nan 0.000 0.264 107 P C 0.271 177.690 177.300 0.198 0.000 1.183 107 P CA 0.036 63.214 63.100 0.130 0.000 0.763 107 P CB 0.227 32.005 31.700 0.131 0.000 0.807 108 F N 3.522 123.474 119.950 0.003 0.000 2.091 108 F HA -0.236 4.292 4.527 0.001 0.000 0.299 108 F C 1.612 177.622 175.800 0.351 0.000 1.103 108 F CA 1.740 59.773 58.000 0.055 0.000 1.228 108 F CB -0.434 38.400 39.000 -0.277 0.000 0.984 108 F HN 0.205 nan 8.300 nan 0.000 0.477 109 F N 0.495 120.609 119.950 0.273 0.000 2.604 109 F HA -0.073 4.454 4.527 0.000 0.000 0.298 109 F C 1.888 177.741 175.800 0.089 0.000 1.131 109 F CA 0.799 58.902 58.000 0.172 0.000 1.457 109 F CB -1.025 38.081 39.000 0.177 0.000 1.095 109 F HN 0.011 nan 8.300 nan 0.000 0.574 110 D N -0.160 120.394 120.400 0.257 0.000 2.339 110 D HA 0.146 4.786 4.640 0.000 0.000 0.217 110 D C 0.896 177.225 176.300 0.047 0.000 1.050 110 D CA 0.210 54.291 54.000 0.135 0.000 0.856 110 D CB -0.114 40.756 40.800 0.117 0.000 0.922 110 D HN 0.044 nan 8.370 nan 0.000 0.518 111 A N 1.998 124.822 122.820 0.008 0.000 2.396 111 A HA 0.420 4.740 4.320 0.000 0.000 0.279 111 A C -2.217 175.220 177.584 -0.245 0.000 1.165 111 A CA -1.040 50.900 52.037 -0.162 0.000 0.824 111 A CB 0.121 18.910 19.000 -0.352 0.000 1.100 111 A HN -0.096 nan 8.150 nan 0.000 0.516 112 P HA 0.030 nan 4.420 nan 0.000 0.268 112 P C 0.368 177.540 177.300 -0.212 0.000 1.205 112 P CA -0.061 62.955 63.100 -0.140 0.000 0.771 112 P CB 0.323 31.967 31.700 -0.094 0.000 0.858 113 Y N 3.455 123.601 120.300 -0.257 0.000 2.256 113 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 113 Y C 2.234 178.006 175.900 -0.213 0.000 1.155 113 Y CA 1.990 59.919 58.100 -0.285 0.000 1.203 113 Y CB -0.903 37.433 38.460 -0.208 0.000 0.980 113 Y HN 0.436 nan 8.280 nan 0.000 0.530 114 A N -0.057 122.618 122.820 -0.241 0.000 1.940 114 A HA -0.213 4.108 4.320 0.000 0.000 0.219 114 A C 1.966 179.381 177.584 -0.282 0.000 1.176 114 A CA 2.119 54.007 52.037 -0.248 0.000 0.631 114 A CB -0.710 18.225 19.000 -0.109 0.000 0.814 114 A HN 0.505 nan 8.150 nan 0.000 0.446 115 D N -0.475 119.770 120.400 -0.259 0.000 2.123 115 D HA -0.058 4.582 4.640 0.000 0.000 0.200 115 D C 2.122 178.245 176.300 -0.294 0.000 0.976 115 D CA 1.321 55.195 54.000 -0.211 0.000 0.831 115 D CB -0.484 40.210 40.800 -0.176 0.000 0.974 115 D HN 0.209 nan 8.370 nan 0.000 0.469 116 V N 0.808 120.435 119.914 -0.479 0.000 2.332 116 V HA -0.227 3.893 4.120 0.000 0.000 0.248 116 V C 2.596 178.423 176.094 -0.446 0.000 1.055 116 V CA 1.867 63.854 62.300 -0.522 0.000 1.038 116 V CB -0.601 30.731 31.823 -0.818 0.000 0.651 116 V HN 0.185 nan 8.190 nan 0.000 0.450 117 S N -0.650 114.614 115.700 -0.726 0.000 2.383 117 S HA -0.285 4.185 4.470 0.000 0.000 0.229 117 S C 2.138 176.616 174.600 -0.204 0.000 1.030 117 S CA 2.193 60.050 58.200 -0.572 0.000 1.002 117 S CB -0.285 62.455 63.200 -0.766 0.000 0.829 117 S HN 0.636 nan 8.310 nan 0.000 0.467 118 K N 0.077 120.390 120.400 -0.145 0.000 2.057 118 K HA -0.048 4.272 4.320 0.000 0.000 0.207 118 K C 2.158 178.819 176.600 0.102 0.000 1.049 118 K CA 1.407 57.704 56.287 0.017 0.000 0.931 118 K CB -0.834 31.697 32.500 0.051 0.000 0.714 118 K HN 0.426 nan 8.250 nan 0.000 0.440 119 G N 1.340 110.171 108.800 0.053 0.000 2.418 119 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 119 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 119 G C 1.497 176.457 174.900 0.101 0.000 1.158 119 G CA 0.865 46.013 45.100 0.079 0.000 0.771 119 G HN 0.278 nan 8.290 nan 0.000 0.545 120 I N -0.369 120.242 120.570 0.068 0.000 2.394 120 I HA -0.122 4.049 4.170 0.000 0.000 0.251 120 I C 2.394 178.628 176.117 0.195 0.000 1.136 120 I CA 1.074 62.443 61.300 0.116 0.000 1.425 120 I CB -0.371 37.681 38.000 0.087 0.000 1.079 120 I HN 0.324 nan 8.210 nan 0.000 0.425 121 H N 1.284 120.378 119.070 0.040 0.000 2.293 121 H HA -0.149 4.407 4.556 0.001 0.000 0.300 121 H C 2.429 177.839 175.328 0.135 0.000 1.082 121 H CA 1.725 57.808 56.048 0.058 0.000 1.308 121 H CB 0.211 29.946 29.762 -0.045 0.000 1.375 121 H HN 0.190 nan 8.280 nan 0.000 0.495 122 I N -0.072 120.595 120.570 0.162 0.000 2.353 122 I HA -0.190 3.981 4.170 0.000 0.000 0.248 122 I C 2.228 178.459 176.117 0.190 0.000 1.119 122 I CA 0.987 62.328 61.300 0.068 0.000 1.417 122 I CB -0.021 37.979 38.000 -0.000 0.000 1.078 122 I HN 0.221 nan 8.210 nan 0.000 0.421 123 S N 0.006 115.832 115.700 0.210 0.000 2.458 123 S HA 0.195 4.666 4.470 0.000 0.000 0.223 123 S C 1.704 176.429 174.600 0.209 0.000 1.019 123 S CA 0.841 59.174 58.200 0.221 0.000 0.937 123 S CB 0.390 63.686 63.200 0.160 0.000 0.788 123 S HN 0.516 nan 8.310 nan 0.000 0.511 124 A N -0.247 122.698 122.820 0.208 0.000 1.989 124 A HA 0.341 4.661 4.320 0.000 0.000 0.201 124 A C 1.603 179.314 177.584 0.212 0.000 1.720 124 A CA -0.040 52.096 52.037 0.164 0.000 0.956 124 A CB -0.965 18.123 19.000 0.147 0.000 1.094 124 A HN 0.361 nan 8.150 nan 0.000 0.561 125 Y N 2.491 122.876 120.300 0.142 0.000 2.207 125 Y HA -0.232 4.319 4.550 0.000 0.000 0.287 125 Y C 2.682 178.686 175.900 0.172 0.000 1.156 125 Y CA 2.252 60.431 58.100 0.132 0.000 1.182 125 Y CB -0.070 38.445 38.460 0.092 0.000 0.979 125 Y HN 0.404 nan 8.280 nan 0.000 0.521 126 S N -1.152 114.759 115.700 0.351 0.000 2.469 126 S HA -0.274 4.196 4.470 0.000 0.000 0.238 126 S C 1.860 176.566 174.600 0.176 0.000 0.998 126 S CA 1.061 59.425 58.200 0.273 0.000 0.957 126 S CB -1.187 62.208 63.200 0.326 0.000 0.764 126 S HN 0.657 nan 8.310 nan 0.000 0.514 127 Y N 2.368 122.616 120.300 -0.085 0.000 2.242 127 Y HA 0.134 4.684 4.550 0.001 0.000 0.291 127 Y C 2.566 178.374 175.900 -0.153 0.000 1.137 127 Y CA 0.719 58.650 58.100 -0.282 0.000 1.181 127 Y CB -0.858 37.352 38.460 -0.417 0.000 0.989 127 Y HN 0.352 nan 8.280 nan 0.000 0.527 128 A N -0.601 122.127 122.820 -0.153 0.000 1.897 128 A HA -0.124 4.196 4.320 0.000 0.000 0.215 128 A C 2.423 179.836 177.584 -0.285 0.000 1.181 128 A CA 1.762 53.648 52.037 -0.252 0.000 0.620 128 A CB -1.220 17.598 19.000 -0.303 0.000 0.821 128 A HN 0.540 nan 8.150 nan 0.000 0.443 129 S N -0.498 115.020 115.700 -0.305 0.000 2.382 129 S HA -0.193 4.277 4.470 0.000 0.000 0.228 129 S C 2.058 176.604 174.600 -0.090 0.000 1.027 129 S CA 1.623 59.723 58.200 -0.166 0.000 0.991 129 S CB -0.558 62.627 63.200 -0.025 0.000 0.823 129 S HN 0.543 nan 8.310 nan 0.000 0.469 130 M N 1.671 121.220 119.600 -0.085 0.000 2.132 130 M HA 0.054 4.534 4.480 0.000 0.000 0.263 130 M C 2.344 178.552 176.300 -0.152 0.000 1.065 130 M CA 1.562 56.818 55.300 -0.073 0.000 1.122 130 M CB -0.493 32.102 32.600 -0.007 0.000 1.365 130 M HN 0.473 nan 8.290 nan 0.000 0.411 131 A N 0.449 123.118 122.820 -0.251 0.000 1.902 131 A HA -0.218 4.102 4.320 0.000 0.000 0.217 131 A C 2.143 179.606 177.584 -0.200 0.000 1.181 131 A CA 2.023 53.901 52.037 -0.266 0.000 0.623 131 A CB -0.773 18.030 19.000 -0.328 0.000 0.818 131 A HN 0.608 nan 8.150 nan 0.000 0.443 132 K N -0.251 120.055 120.400 -0.156 0.000 2.057 132 K HA -0.109 4.212 4.320 0.000 0.000 0.207 132 K C 2.075 178.620 176.600 -0.091 0.000 1.049 132 K CA 1.333 57.556 56.287 -0.106 0.000 0.931 132 K CB -0.315 32.139 32.500 -0.076 0.000 0.714 132 K HN 0.362 nan 8.250 nan 0.000 0.440 133 A N 0.754 123.526 122.820 -0.080 0.000 1.968 133 A HA -0.012 4.309 4.320 0.000 0.000 0.217 133 A C 1.960 179.498 177.584 -0.078 0.000 1.169 133 A CA 0.980 52.984 52.037 -0.055 0.000 0.638 133 A CB -0.210 18.773 19.000 -0.028 0.000 0.812 133 A HN 0.319 nan 8.150 nan 0.000 0.446 134 L N -1.137 120.017 121.223 -0.115 0.000 2.463 134 L HA 0.148 4.488 4.340 0.000 0.000 0.219 134 L C 2.166 178.918 176.870 -0.197 0.000 1.088 134 L CA 0.031 54.795 54.840 -0.127 0.000 0.849 134 L CB -0.281 41.713 42.059 -0.109 0.000 1.012 134 L HN 0.274 nan 8.230 nan 0.000 0.468 135 L N 0.696 121.732 121.223 -0.311 0.000 2.081 135 L HA -0.178 4.163 4.340 0.000 0.000 0.212 135 L C -0.324 176.208 176.870 -0.564 0.000 1.080 135 L CA 1.577 56.064 54.840 -0.588 0.000 0.754 135 L CB -1.414 40.081 42.059 -0.941 0.000 0.893 135 L HN 0.220 nan 8.230 nan 0.000 0.433 136 P HA -0.135 nan 4.420 nan 0.000 0.225 136 P C 0.889 178.184 177.300 -0.008 0.000 1.148 136 P CA 1.273 64.353 63.100 -0.035 0.000 0.779 136 P CB -0.036 31.668 31.700 0.006 0.000 0.780 137 I N -6.983 113.551 120.570 -0.061 0.000 3.569 137 I HA 0.378 4.549 4.170 0.000 0.000 0.334 137 I C -0.103 175.991 176.117 -0.038 0.000 1.570 137 I CA -0.260 61.022 61.300 -0.029 0.000 1.082 137 I CB -0.170 37.815 38.000 -0.026 0.000 1.323 137 I HN -0.273 nan 8.210 nan 0.000 0.489 138 M N 1.353 120.921 119.600 -0.053 0.000 2.456 138 M HA 0.424 4.904 4.480 0.000 0.000 0.324 138 M C -0.573 175.735 176.300 0.012 0.000 1.124 138 M CA -0.275 54.999 55.300 -0.042 0.000 0.959 138 M CB 2.145 34.687 32.600 -0.096 0.000 1.692 138 M HN 0.214 nan 8.290 nan 0.000 0.444 139 N N 2.157 120.864 118.700 0.012 0.000 2.513 139 N HA 0.346 5.086 4.740 0.000 0.000 0.274 139 N C -2.570 172.959 175.510 0.033 0.000 1.189 139 N CA -1.257 51.809 53.050 0.025 0.000 0.975 139 N CB 0.631 39.124 38.487 0.010 0.000 1.157 139 N HN 0.283 nan 8.380 nan 0.000 0.465 140 P HA 0.063 nan 4.420 nan 0.000 0.269 140 P C 0.584 177.891 177.300 0.012 0.000 1.209 140 P CA 0.598 63.719 63.100 0.035 0.000 0.776 140 P CB 0.597 32.310 31.700 0.023 0.000 0.876 141 G N 1.228 110.033 108.800 0.009 0.000 2.176 141 G HA2 -0.165 3.795 3.960 0.000 0.000 0.253 141 G HA3 -0.165 3.795 3.960 0.000 0.000 0.253 141 G C 0.668 175.564 174.900 -0.007 0.000 0.979 141 G CA -0.169 44.925 45.100 -0.010 0.000 0.641 141 G HN 0.886 nan 8.290 nan 0.000 0.530 142 G N -0.568 108.234 108.800 0.005 0.000 2.684 142 G HA2 0.557 4.517 3.960 0.000 0.000 0.255 142 G HA3 0.557 4.517 3.960 0.000 0.000 0.255 142 G C 0.116 175.019 174.900 0.005 0.000 1.219 142 G CA 0.951 46.051 45.100 0.001 0.000 0.901 142 G HN 1.454 nan 8.290 nan 0.000 0.548 143 S N -1.106 114.597 115.700 0.006 0.000 2.572 143 S HA 0.545 5.015 4.470 0.000 0.000 0.274 143 S C -0.852 173.761 174.600 0.023 0.000 1.150 143 S CA -0.761 57.451 58.200 0.020 0.000 0.944 143 S CB 0.802 64.021 63.200 0.031 0.000 1.071 143 S HN 0.462 nan 8.310 nan 0.000 0.479 144 I N 4.254 124.845 120.570 0.035 0.000 2.378 144 I HA 0.575 4.745 4.170 0.000 0.000 0.291 144 I C -0.845 175.358 176.117 0.143 0.000 0.992 144 I CA -0.896 60.432 61.300 0.046 0.000 1.154 144 I CB 1.953 39.930 38.000 -0.037 0.000 1.315 144 I HN 0.332 nan 8.210 nan 0.000 0.448 145 V N 4.685 124.705 119.914 0.176 0.000 2.588 145 V HA 0.762 4.883 4.120 0.000 0.000 0.304 145 V C 0.269 176.531 176.094 0.279 0.000 1.042 145 V CA -0.483 61.932 62.300 0.193 0.000 0.877 145 V CB 1.826 33.721 31.823 0.120 0.000 0.996 145 V HN 0.902 nan 8.190 nan 0.000 0.425 146 G N 3.638 112.553 108.800 0.192 0.000 2.537 146 G HA2 0.710 4.670 3.960 0.000 0.000 0.308 146 G HA3 0.710 4.670 3.960 0.000 0.000 0.308 146 G C -0.979 173.946 174.900 0.043 0.000 1.237 146 G CA -0.873 44.308 45.100 0.135 0.000 0.968 146 G HN 0.375 nan 8.290 nan 0.000 0.481 147 M N 1.425 121.091 119.600 0.109 0.000 2.209 147 M HA 0.428 4.909 4.480 0.000 0.000 0.355 147 M C -0.984 175.351 176.300 0.057 0.000 1.171 147 M CA -0.898 54.453 55.300 0.084 0.000 1.069 147 M CB 1.261 33.936 32.600 0.126 0.000 1.622 147 M HN 0.599 nan 8.290 nan 0.000 0.459 148 D N 1.632 122.055 120.400 0.038 0.000 2.547 148 D HA 0.570 5.210 4.640 0.000 0.000 0.231 148 D C -1.982 174.417 176.300 0.164 0.000 1.099 148 D CA -0.335 53.698 54.000 0.056 0.000 0.901 148 D CB 1.924 42.685 40.800 -0.065 0.000 1.478 148 D HN 0.476 nan 8.370 nan 0.000 0.471 149 F N 1.852 121.819 119.950 0.028 0.000 2.553 149 F HA 0.215 4.743 4.527 0.000 0.000 0.335 149 F C -0.380 175.462 175.800 0.070 0.000 1.148 149 F CA -1.072 56.934 58.000 0.011 0.000 0.963 149 F CB 1.156 40.136 39.000 -0.032 0.000 1.217 149 F HN 0.192 nan 8.300 nan 0.000 0.441 150 D N 8.359 128.602 120.400 -0.262 0.000 3.167 150 D HA -0.078 4.563 4.640 0.000 0.000 0.232 150 D C -1.790 174.415 176.300 -0.159 0.000 1.231 150 D CA -0.432 53.473 54.000 -0.159 0.000 0.845 150 D CB 0.881 41.625 40.800 -0.094 0.000 1.157 150 D HN 0.280 nan 8.370 nan 0.000 0.576 151 P HA 0.119 nan 4.420 nan 0.000 0.272 151 P C 0.677 177.987 177.300 0.017 0.000 1.408 151 P CA -0.248 62.881 63.100 0.049 0.000 0.996 151 P CB 0.495 32.263 31.700 0.114 0.000 1.481 152 S N 0.162 115.860 115.700 -0.004 0.000 2.419 152 S HA -0.063 4.407 4.470 0.000 0.000 0.235 152 S C 1.023 175.608 174.600 -0.026 0.000 1.019 152 S CA 1.023 59.219 58.200 -0.007 0.000 0.982 152 S CB -0.213 62.983 63.200 -0.007 0.000 0.789 152 S HN 0.333 nan 8.310 nan 0.000 0.490 153 R N -0.431 120.044 120.500 -0.041 0.000 2.795 153 R HA 0.671 5.011 4.340 0.000 0.000 0.275 153 R C -0.663 175.610 176.300 -0.045 0.000 0.981 153 R CA -0.584 55.485 56.100 -0.052 0.000 0.917 153 R CB 1.569 31.828 30.300 -0.068 0.000 1.202 153 R HN 0.167 nan 8.270 nan 0.000 0.469 154 A N 2.717 125.498 122.820 -0.065 0.000 2.313 154 A HA 0.640 4.960 4.320 0.000 0.000 0.261 154 A C 0.009 177.567 177.584 -0.043 0.000 1.090 154 A CA -0.244 51.748 52.037 -0.076 0.000 0.807 154 A CB 0.358 19.267 19.000 -0.153 0.000 1.055 154 A HN 0.779 nan 8.150 nan 0.000 0.492 155 M N -0.749 118.844 119.600 -0.011 0.000 2.578 155 M HA 0.600 5.080 4.480 0.000 0.000 0.276 155 M C -3.052 173.268 176.300 0.032 0.000 1.245 155 M CA -1.871 53.443 55.300 0.024 0.000 0.871 155 M CB 1.105 33.752 32.600 0.078 0.000 1.722 155 M HN 0.225 nan 8.290 nan 0.000 0.473 156 P HA 0.369 nan 4.420 nan 0.000 0.268 156 P C 0.407 177.759 177.300 0.087 0.000 1.205 156 P CA 1.057 64.177 63.100 0.033 0.000 0.771 156 P CB 0.960 32.677 31.700 0.029 0.000 0.858 157 A N 1.879 124.746 122.820 0.080 0.000 3.310 157 A HA -0.365 3.955 4.320 0.000 0.000 0.240 157 A C 1.758 179.455 177.584 0.187 0.000 0.530 157 A CA 1.986 54.093 52.037 0.117 0.000 1.129 157 A CB -2.928 16.134 19.000 0.103 0.000 1.333 157 A HN 0.565 nan 8.150 nan 0.000 0.674 158 Y N 1.404 121.741 120.300 0.061 0.000 2.315 158 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 158 Y C 1.538 177.494 175.900 0.093 0.000 1.154 158 Y CA 1.772 59.923 58.100 0.086 0.000 1.229 158 Y CB -0.311 38.232 38.460 0.139 0.000 0.980 158 Y HN 0.701 nan 8.280 nan 0.000 0.540 159 N N -1.302 117.460 118.700 0.104 0.000 1.167 159 N HA -0.391 4.349 4.740 0.000 0.000 0.140 159 N C 0.977 176.473 175.510 -0.024 0.000 0.473 159 N CA 2.320 55.405 53.050 0.057 0.000 0.991 159 N CB -1.749 36.869 38.487 0.217 0.000 1.437 159 N HN 0.504 nan 8.380 nan 0.000 0.473 160 W N 0.208 121.582 121.300 0.124 0.000 2.465 160 W HA 0.085 4.746 4.660 0.001 0.000 0.268 160 W C 2.529 178.973 176.519 -0.124 0.000 1.242 160 W CA 0.625 57.985 57.345 0.025 0.000 1.248 160 W CB -0.301 29.114 29.460 -0.075 0.000 1.118 160 W HN 0.371 nan 8.180 nan 0.000 0.587 161 M N 0.229 119.726 119.600 -0.172 0.000 2.229 161 M HA -0.117 4.363 4.480 0.000 0.000 0.264 161 M C 1.869 177.869 176.300 -0.500 0.000 1.063 161 M CA 1.868 56.904 55.300 -0.440 0.000 1.114 161 M CB -0.940 31.151 32.600 -0.848 0.000 1.387 161 M HN -0.183 nan 8.290 nan 0.000 0.420 162 T N -0.674 113.588 114.554 -0.486 0.000 2.746 162 T HA -0.101 4.250 4.350 0.000 0.000 0.267 162 T C 1.866 176.591 174.700 0.042 0.000 1.039 162 T CA 1.704 63.789 62.100 -0.025 0.000 1.142 162 T CB -0.690 68.251 68.868 0.122 0.000 0.866 162 T HN 0.238 nan 8.240 nan 0.000 0.444 163 V N 1.887 121.825 119.914 0.040 0.000 2.343 163 V HA -0.162 3.958 4.120 0.000 0.000 0.247 163 V C 2.969 179.148 176.094 0.142 0.000 1.051 163 V CA 1.618 63.990 62.300 0.121 0.000 1.036 163 V CB -1.305 30.660 31.823 0.236 0.000 0.654 163 V HN 0.554 nan 8.190 nan 0.000 0.451 164 A N -0.395 122.501 122.820 0.126 0.000 1.902 164 A HA -0.197 4.123 4.320 0.000 0.000 0.217 164 A C 2.283 179.928 177.584 0.101 0.000 1.181 164 A CA 1.621 53.727 52.037 0.115 0.000 0.623 164 A CB -0.387 18.663 19.000 0.084 0.000 0.818 164 A HN 0.398 nan 8.150 nan 0.000 0.443 165 K N 0.231 120.691 120.400 0.100 0.000 2.097 165 K HA -0.007 4.313 4.320 0.000 0.000 0.205 165 K C 2.259 178.910 176.600 0.084 0.000 1.050 165 K CA 1.323 57.679 56.287 0.115 0.000 0.938 165 K CB -0.635 31.989 32.500 0.207 0.000 0.718 165 K HN 0.449 nan 8.250 nan 0.000 0.442 166 S N 1.174 116.929 115.700 0.090 0.000 2.368 166 S HA -0.130 4.340 4.470 0.000 0.000 0.225 166 S C 2.079 176.725 174.600 0.076 0.000 1.030 166 S CA 1.255 59.501 58.200 0.076 0.000 0.999 166 S CB -0.168 63.078 63.200 0.077 0.000 0.844 166 S HN 0.441 nan 8.310 nan 0.000 0.459 167 A N 1.328 124.203 122.820 0.092 0.000 1.898 167 A HA -0.033 4.288 4.320 0.000 0.000 0.216 167 A C 2.106 179.734 177.584 0.073 0.000 1.181 167 A CA 1.339 53.433 52.037 0.095 0.000 0.620 167 A CB -0.727 18.344 19.000 0.118 0.000 0.819 167 A HN 0.425 nan 8.150 nan 0.000 0.442 168 L N 0.355 121.606 121.223 0.047 0.000 2.042 168 L HA -0.188 4.152 4.340 0.000 0.000 0.210 168 L C 2.150 178.982 176.870 -0.064 0.000 1.076 168 L CA 2.493 57.319 54.840 -0.025 0.000 0.749 168 L CB -0.682 41.340 42.059 -0.062 0.000 0.893 168 L HN 0.535 nan 8.230 nan 0.000 0.432 169 E N -1.239 118.944 120.200 -0.028 0.000 2.110 169 E HA -0.214 4.136 4.350 0.000 0.000 0.193 169 E C 2.252 178.869 176.600 0.029 0.000 0.988 169 E CA 1.281 57.663 56.400 -0.030 0.000 0.804 169 E CB -0.205 29.491 29.700 -0.007 0.000 0.745 169 E HN 0.530 nan 8.360 nan 0.000 0.458 170 S N 0.167 115.915 115.700 0.080 0.000 2.368 170 S HA -0.109 4.361 4.470 0.000 0.000 0.224 170 S C 2.141 176.892 174.600 0.251 0.000 1.029 170 S CA 0.663 58.963 58.200 0.166 0.000 0.988 170 S CB -0.038 63.259 63.200 0.162 0.000 0.838 170 S HN 0.053 nan 8.310 nan 0.000 0.462 171 V N 2.637 122.652 119.914 0.167 0.000 2.332 171 V HA -0.185 3.935 4.120 0.000 0.000 0.248 171 V C 2.370 178.606 176.094 0.237 0.000 1.055 171 V CA 2.164 64.580 62.300 0.193 0.000 1.038 171 V CB -1.078 30.822 31.823 0.129 0.000 0.651 171 V HN 0.594 nan 8.190 nan 0.000 0.450 172 N N 0.494 119.262 118.700 0.114 0.000 2.149 172 N HA -0.205 4.535 4.740 0.000 0.000 0.188 172 N C 1.936 177.522 175.510 0.127 0.000 1.019 172 N CA 1.653 54.768 53.050 0.108 0.000 0.857 172 N CB -0.219 38.200 38.487 -0.113 0.000 0.997 172 N HN 0.413 nan 8.380 nan 0.000 0.426 173 R N -1.386 119.167 120.500 0.089 0.000 2.115 173 R HA -0.055 4.286 4.340 0.000 0.000 0.230 173 R C 1.586 177.824 176.300 -0.104 0.000 1.111 173 R CA 1.165 57.253 56.100 -0.021 0.000 0.976 173 R CB -0.314 29.939 30.300 -0.078 0.000 0.870 173 R HN 0.315 nan 8.270 nan 0.000 0.445 174 F N -0.431 119.548 119.950 0.049 0.000 2.335 174 F HA -0.071 4.456 4.527 0.000 0.000 0.296 174 F C 2.266 178.093 175.800 0.045 0.000 1.091 174 F CA 0.595 58.621 58.000 0.043 0.000 1.399 174 F CB -0.202 38.820 39.000 0.038 0.000 1.067 174 F HN -0.256 nan 8.300 nan 0.000 0.520 175 V N -0.064 119.984 119.914 0.223 0.000 2.490 175 V HA -0.296 3.825 4.120 0.000 0.000 0.250 175 V C 2.546 178.693 176.094 0.089 0.000 1.061 175 V CA 1.682 64.061 62.300 0.131 0.000 1.064 175 V CB -1.230 30.673 31.823 0.134 0.000 0.670 175 V HN 0.345 nan 8.190 nan 0.000 0.461 176 A N 0.115 122.986 122.820 0.084 0.000 1.933 176 A HA -0.233 4.087 4.320 0.000 0.000 0.218 176 A C 2.371 179.974 177.584 0.031 0.000 1.175 176 A CA 1.801 53.866 52.037 0.048 0.000 0.628 176 A CB -0.454 18.559 19.000 0.023 0.000 0.814 176 A HN 0.531 nan 8.150 nan 0.000 0.444 177 R N -0.520 119.988 120.500 0.013 0.000 2.081 177 R HA -0.100 4.241 4.340 0.000 0.000 0.235 177 R C 2.027 178.363 176.300 0.060 0.000 1.131 177 R CA 1.369 57.476 56.100 0.012 0.000 0.960 177 R CB -0.248 30.042 30.300 -0.016 0.000 0.856 177 R HN 0.479 nan 8.270 nan 0.000 0.436 178 E N 0.711 120.965 120.200 0.091 0.000 2.046 178 E HA -0.092 4.258 4.350 0.000 0.000 0.190 178 E C 2.042 178.753 176.600 0.185 0.000 0.982 178 E CA 1.291 57.767 56.400 0.128 0.000 0.800 178 E CB -0.306 29.461 29.700 0.111 0.000 0.756 178 E HN 0.319 nan 8.360 nan 0.000 0.449 179 A N 1.240 124.131 122.820 0.119 0.000 1.972 179 A HA -0.072 4.248 4.320 0.000 0.000 0.219 179 A C 2.463 180.149 177.584 0.170 0.000 1.169 179 A CA 1.779 53.890 52.037 0.123 0.000 0.635 179 A CB -1.072 17.947 19.000 0.032 0.000 0.810 179 A HN 0.327 nan 8.150 nan 0.000 0.446 180 G N -0.093 108.771 108.800 0.107 0.000 2.462 180 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 180 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 180 G C 1.565 176.505 174.900 0.066 0.000 1.121 180 G CA 1.075 46.218 45.100 0.071 0.000 0.758 180 G HN 0.624 nan 8.290 nan 0.000 0.559 181 K N -0.769 119.675 120.400 0.074 0.000 2.283 181 K HA -0.037 4.284 4.320 0.000 0.000 0.202 181 K C 1.376 177.886 176.600 -0.150 0.000 1.048 181 K CA 0.794 57.048 56.287 -0.055 0.000 0.948 181 K CB -0.106 32.323 32.500 -0.119 0.000 0.742 181 K HN 0.499 nan 8.250 nan 0.000 0.458 182 Y N -0.336 119.959 120.300 -0.008 0.000 2.458 182 Y HA 0.204 4.754 4.550 0.000 0.000 0.256 182 Y C 1.240 177.133 175.900 -0.012 0.000 1.159 182 Y CA 0.039 58.133 58.100 -0.010 0.000 1.261 182 Y CB 0.837 39.289 38.460 -0.012 0.000 1.119 182 Y HN 0.160 nan 8.280 nan 0.000 0.524 183 G N 0.668 109.535 108.800 0.113 0.000 2.176 183 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 183 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 183 G C -0.376 174.561 174.900 0.063 0.000 1.024 183 G CA 0.268 45.405 45.100 0.062 0.000 0.755 183 G HN 0.143 nan 8.290 nan 0.000 0.507 184 V N 0.065 120.030 119.914 0.085 0.000 2.581 184 V HA 0.645 4.765 4.120 0.000 0.000 0.303 184 V C 0.788 176.906 176.094 0.039 0.000 1.041 184 V CA -0.926 61.404 62.300 0.049 0.000 0.907 184 V CB 1.725 33.565 31.823 0.028 0.000 0.994 184 V HN 0.412 nan 8.190 nan 0.000 0.442 185 R N 1.647 122.164 120.500 0.029 0.000 2.536 185 R HA 0.695 5.036 4.340 0.000 0.000 0.279 185 R C -0.418 175.909 176.300 0.046 0.000 1.001 185 R CA -0.310 55.811 56.100 0.035 0.000 1.027 185 R CB 1.622 31.941 30.300 0.032 0.000 1.096 185 R HN 0.681 nan 8.270 nan 0.000 0.502 186 S N 1.486 117.225 115.700 0.065 0.000 2.672 186 S HA 0.484 4.954 4.470 0.000 0.000 0.291 186 S C -1.315 173.351 174.600 0.109 0.000 1.145 186 S CA -0.778 57.492 58.200 0.117 0.000 1.013 186 S CB 0.549 63.836 63.200 0.144 0.000 1.017 186 S HN 0.619 nan 8.310 nan 0.000 0.487 187 N N 2.890 121.659 118.700 0.115 0.000 2.610 187 N HA 0.541 5.282 4.740 0.000 0.000 0.264 187 N C -1.681 173.827 175.510 -0.004 0.000 1.348 187 N CA -0.598 52.475 53.050 0.039 0.000 0.819 187 N CB 1.652 40.157 38.487 0.029 0.000 1.521 187 N HN 0.491 nan 8.380 nan 0.000 0.497 188 L N 0.763 121.936 121.223 -0.083 0.000 2.333 188 L HA 0.639 4.979 4.340 0.000 0.000 0.269 188 L C -0.506 176.290 176.870 -0.123 0.000 1.010 188 L CA -1.087 53.675 54.840 -0.131 0.000 0.818 188 L CB 2.256 44.191 42.059 -0.207 0.000 1.306 188 L HN 0.110 nan 8.230 nan 0.000 0.430 189 V N 1.817 121.679 119.914 -0.087 0.000 2.357 189 V HA 0.470 4.590 4.120 0.000 0.000 0.284 189 V C 0.236 176.267 176.094 -0.105 0.000 1.018 189 V CA -0.550 61.700 62.300 -0.082 0.000 0.841 189 V CB 1.523 33.351 31.823 0.009 0.000 0.991 189 V HN 0.824 nan 8.190 nan 0.000 0.437 190 A N 4.815 127.491 122.820 -0.241 0.000 2.316 190 A HA 0.801 5.121 4.320 0.000 0.000 0.311 190 A C 0.487 178.056 177.584 -0.025 0.000 1.339 190 A CA -0.030 51.888 52.037 -0.197 0.000 0.960 190 A CB 0.235 18.922 19.000 -0.521 0.000 1.152 190 A HN 1.133 nan 8.150 nan 0.000 0.547 191 A N 2.513 125.378 122.820 0.074 0.000 2.279 191 A HA 0.763 5.083 4.320 0.000 0.000 0.303 191 A C 0.853 178.427 177.584 -0.018 0.000 1.108 191 A CA 0.085 52.177 52.037 0.093 0.000 0.830 191 A CB 0.420 19.510 19.000 0.150 0.000 1.106 191 A HN 1.373 nan 8.150 nan 0.000 0.493 192 G N -0.194 108.336 108.800 -0.451 0.000 2.621 192 G HA2 0.504 4.464 3.960 0.000 0.000 0.271 192 G HA3 0.504 4.464 3.960 0.000 0.000 0.271 192 G C -2.789 171.726 174.900 -0.642 0.000 1.236 192 G CA -1.312 43.011 45.100 -1.295 0.000 0.958 192 G HN 0.509 nan 8.290 nan 0.000 0.512 193 P HA 0.180 nan 4.420 nan 0.000 0.267 193 P C -0.519 176.823 177.300 0.070 0.000 1.209 193 P CA 0.080 62.951 63.100 -0.382 0.000 0.763 193 P CB 0.676 32.123 31.700 -0.422 0.000 0.816 194 I N 3.646 124.198 120.570 -0.030 0.000 2.406 194 I HA 0.265 4.436 4.170 0.000 0.000 0.290 194 I C 0.718 176.807 176.117 -0.047 0.000 0.999 194 I CA -0.973 60.332 61.300 0.008 0.000 1.124 194 I CB 1.742 39.753 38.000 0.019 0.000 1.289 194 I HN 0.189 nan 8.210 nan 0.000 0.441 195 R N 4.885 125.358 120.500 -0.045 0.000 2.878 195 R HA 0.163 4.503 4.340 0.000 0.000 0.239 195 R C 0.322 176.603 176.300 -0.032 0.000 1.515 195 R CA -0.012 56.062 56.100 -0.043 0.000 1.210 195 R CB -0.632 29.644 30.300 -0.040 0.000 1.209 195 R HN 0.791 nan 8.270 nan 0.000 0.610 196 T N -1.271 113.268 114.554 -0.024 0.000 2.770 196 T HA 0.095 4.445 4.350 0.000 0.000 0.281 196 T C 1.562 176.258 174.700 -0.006 0.000 0.981 196 T CA -0.793 61.305 62.100 -0.003 0.000 0.955 196 T CB 0.636 69.509 68.868 0.010 0.000 1.060 196 T HN 0.436 nan 8.240 nan 0.000 0.531 197 L N 0.551 121.775 121.223 0.001 0.000 1.990 197 L HA -0.107 4.233 4.340 0.000 0.000 0.213 197 L C 2.919 179.790 176.870 0.003 0.000 1.072 197 L CA 2.199 57.038 54.840 -0.002 0.000 0.755 197 L CB -1.186 40.873 42.059 -0.000 0.000 0.889 197 L HN 0.955 nan 8.230 nan 0.000 0.432 198 A N -0.547 122.280 122.820 0.012 0.000 1.940 198 A HA -0.251 4.069 4.320 0.000 0.000 0.219 198 A C 2.165 179.750 177.584 0.002 0.000 1.176 198 A CA 1.918 53.965 52.037 0.016 0.000 0.631 198 A CB -0.440 18.578 19.000 0.030 0.000 0.814 198 A HN 0.499 nan 8.150 nan 0.000 0.446 199 M N -0.113 119.479 119.600 -0.012 0.000 2.132 199 M HA -0.062 4.418 4.480 0.000 0.000 0.263 199 M C 2.273 178.562 176.300 -0.018 0.000 1.065 199 M CA 1.648 56.931 55.300 -0.027 0.000 1.122 199 M CB -1.656 30.912 32.600 -0.053 0.000 1.365 199 M HN 0.389 nan 8.290 nan 0.000 0.411 200 S N 0.782 116.474 115.700 -0.013 0.000 2.402 200 S HA -0.011 4.459 4.470 0.000 0.000 0.229 200 S C 2.065 176.663 174.600 -0.002 0.000 1.021 200 S CA 1.074 59.269 58.200 -0.009 0.000 0.974 200 S CB -0.284 62.910 63.200 -0.010 0.000 0.800 200 S HN 0.553 nan 8.310 nan 0.000 0.484 201 A N 1.864 124.684 122.820 0.001 0.000 1.898 201 A HA -0.034 4.287 4.320 0.000 0.000 0.216 201 A C 1.941 179.530 177.584 0.008 0.000 1.181 201 A CA 1.054 53.095 52.037 0.006 0.000 0.620 201 A CB -0.499 18.508 19.000 0.011 0.000 0.819 201 A HN 0.415 nan 8.150 nan 0.000 0.442 202 I N -0.004 120.570 120.570 0.007 0.000 2.315 202 I HA -0.140 4.030 4.170 0.000 0.000 0.248 202 I C 2.414 178.537 176.117 0.010 0.000 1.117 202 I CA 1.042 62.348 61.300 0.010 0.000 1.404 202 I CB -1.408 36.597 38.000 0.008 0.000 1.071 202 I HN 0.119 nan 8.210 nan 0.000 0.419 203 V N 1.392 121.308 119.914 0.004 0.000 2.515 203 V HA -0.139 3.982 4.120 0.000 0.000 0.250 203 V C 2.489 178.589 176.094 0.009 0.000 1.058 203 V CA 1.826 64.130 62.300 0.006 0.000 1.064 203 V CB -1.265 30.559 31.823 0.002 0.000 0.675 203 V HN 0.523 nan 8.190 nan 0.000 0.461 204 G N -0.804 108.000 108.800 0.007 0.000 2.744 204 G HA2 0.302 4.262 3.960 0.000 0.000 0.211 204 G HA3 0.302 4.262 3.960 0.000 0.000 0.211 204 G C 1.188 176.095 174.900 0.011 0.000 1.143 204 G CA 0.711 45.815 45.100 0.008 0.000 0.788 204 G HN 0.984 nan 8.290 nan 0.000 0.534 205 G N -1.187 107.621 108.800 0.013 0.000 2.138 205 G HA2 0.054 4.014 3.960 0.000 0.000 0.193 205 G HA3 0.054 4.014 3.960 0.000 0.000 0.193 205 G C 1.204 176.115 174.900 0.017 0.000 0.998 205 G CA 0.843 45.953 45.100 0.016 0.000 0.668 205 G HN 1.047 nan 8.290 nan 0.000 0.516 206 A N -0.411 122.418 122.820 0.017 0.000 1.978 206 A HA 0.244 4.564 4.320 0.000 0.000 0.220 206 A C 1.931 179.527 177.584 0.021 0.000 1.170 206 A CA 1.747 53.795 52.037 0.018 0.000 0.636 206 A CB -0.160 18.851 19.000 0.018 0.000 0.810 206 A HN 0.981 nan 8.150 nan 0.000 0.448 207 L N -1.101 120.136 121.223 0.023 0.000 3.017 207 L HA 0.446 4.786 4.340 0.000 0.000 0.255 207 L C 0.628 177.515 176.870 0.029 0.000 1.247 207 L CA 0.141 54.996 54.840 0.026 0.000 1.038 207 L CB -0.185 41.891 42.059 0.029 0.000 1.380 207 L HN 0.551 nan 8.230 nan 0.000 0.548 208 G N 0.595 109.411 108.800 0.026 0.000 2.674 208 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 208 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 208 G C 0.148 175.062 174.900 0.025 0.000 1.195 208 G CA -0.253 44.862 45.100 0.026 0.000 0.776 208 G HN 0.167 nan 8.290 nan 0.000 0.654 209 E N 0.288 120.501 120.200 0.022 0.000 2.051 209 E HA -0.126 4.224 4.350 0.000 0.000 0.192 209 E C 2.087 178.700 176.600 0.022 0.000 0.991 209 E CA 2.147 58.559 56.400 0.020 0.000 0.799 209 E CB -0.039 29.672 29.700 0.018 0.000 0.748 209 E HN 0.526 nan 8.360 nan 0.000 0.449 210 E N -0.023 120.192 120.200 0.024 0.000 2.085 210 E HA -0.195 4.156 4.350 0.000 0.000 0.194 210 E C 1.914 178.531 176.600 0.029 0.000 0.994 210 E CA 1.291 57.706 56.400 0.025 0.000 0.801 210 E CB -0.410 29.305 29.700 0.025 0.000 0.743 210 E HN 0.361 nan 8.360 nan 0.000 0.453 211 A N 0.455 123.296 122.820 0.033 0.000 1.902 211 A HA -0.088 4.232 4.320 0.000 0.000 0.217 211 A C 2.469 180.073 177.584 0.034 0.000 1.181 211 A CA 1.939 54.000 52.037 0.040 0.000 0.623 211 A CB -0.981 18.046 19.000 0.045 0.000 0.818 211 A HN 0.363 nan 8.150 nan 0.000 0.443 212 G N -0.560 108.257 108.800 0.028 0.000 2.418 212 G HA2 0.024 3.984 3.960 0.000 0.000 0.217 212 G HA3 0.024 3.984 3.960 0.000 0.000 0.217 212 G C 1.730 176.645 174.900 0.024 0.000 1.158 212 G CA 1.397 46.511 45.100 0.022 0.000 0.771 212 G HN 0.779 nan 8.290 nan 0.000 0.545 213 A N -0.018 122.817 122.820 0.024 0.000 1.902 213 A HA -0.047 4.273 4.320 0.000 0.000 0.217 213 A C 2.397 180.000 177.584 0.030 0.000 1.181 213 A CA 1.824 53.876 52.037 0.025 0.000 0.623 213 A CB -0.322 18.691 19.000 0.022 0.000 0.818 213 A HN 0.305 nan 8.150 nan 0.000 0.443 214 Q N -0.258 119.562 119.800 0.033 0.000 2.119 214 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 214 Q C 2.115 178.144 176.000 0.048 0.000 0.972 214 Q CA 1.216 57.043 55.803 0.040 0.000 0.847 214 Q CB -0.411 28.352 28.738 0.041 0.000 0.903 214 Q HN 0.785 nan 8.270 nan 0.000 0.433 215 I N 0.652 121.246 120.570 0.040 0.000 2.252 215 I HA -0.286 3.885 4.170 0.000 0.000 0.245 215 I C 2.471 178.613 176.117 0.041 0.000 1.102 215 I CA 1.067 62.387 61.300 0.033 0.000 1.385 215 I CB -0.259 37.746 38.000 0.009 0.000 1.064 215 I HN 0.256 nan 8.210 nan 0.000 0.414 216 Q N 0.505 120.328 119.800 0.037 0.000 2.084 216 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 216 Q C 2.428 178.464 176.000 0.060 0.000 0.978 216 Q CA 1.378 57.207 55.803 0.043 0.000 0.844 216 Q CB -0.080 28.678 28.738 0.033 0.000 0.898 216 Q HN 0.546 nan 8.270 nan 0.000 0.426 217 L N 0.202 121.460 121.223 0.058 0.000 2.083 217 L HA -0.209 4.131 4.340 0.000 0.000 0.209 217 L C 2.424 179.352 176.870 0.095 0.000 1.083 217 L CA 0.554 55.433 54.840 0.065 0.000 0.752 217 L CB -0.416 41.673 42.059 0.050 0.000 0.899 217 L HN 0.263 nan 8.230 nan 0.000 0.433 218 L N 0.023 121.313 121.223 0.111 0.000 2.017 218 L HA -0.225 4.115 4.340 0.000 0.000 0.208 218 L C 2.434 179.449 176.870 0.242 0.000 1.073 218 L CA 1.796 56.743 54.840 0.179 0.000 0.745 218 L CB -0.360 41.804 42.059 0.175 0.000 0.894 218 L HN 0.204 nan 8.230 nan 0.000 0.432 219 E N -0.438 119.863 120.200 0.167 0.000 2.077 219 E HA -0.261 4.089 4.350 0.000 0.000 0.193 219 E C 2.064 178.803 176.600 0.232 0.000 0.989 219 E CA 1.685 58.196 56.400 0.185 0.000 0.800 219 E CB -0.228 29.537 29.700 0.109 0.000 0.746 219 E HN 0.638 nan 8.360 nan 0.000 0.452 220 E N 0.207 120.504 120.200 0.163 0.000 2.051 220 E HA -0.139 4.211 4.350 0.000 0.000 0.192 220 E C 2.247 178.938 176.600 0.153 0.000 0.991 220 E CA 0.996 57.480 56.400 0.140 0.000 0.799 220 E CB -0.227 29.528 29.700 0.091 0.000 0.748 220 E HN 0.335 nan 8.360 nan 0.000 0.449 221 G N 0.704 109.592 108.800 0.146 0.000 2.422 221 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 221 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 221 G C 1.134 176.109 174.900 0.126 0.000 1.140 221 G CA 0.172 45.334 45.100 0.104 0.000 0.775 221 G HN 0.269 nan 8.290 nan 0.000 0.545 222 W N 1.551 122.867 121.300 0.027 0.000 2.355 222 W HA -0.101 4.559 4.660 0.000 0.000 0.309 222 W C 1.994 178.556 176.519 0.072 0.000 1.206 222 W CA 1.817 59.165 57.345 0.004 0.000 1.284 222 W CB -0.390 29.049 29.460 -0.035 0.000 1.145 222 W HN 0.371 nan 8.180 nan 0.000 0.502 223 D N -0.297 120.364 120.400 0.434 0.000 2.144 223 D HA -0.220 4.421 4.640 0.000 0.000 0.199 223 D C 2.142 178.557 176.300 0.192 0.000 0.984 223 D CA 1.771 55.984 54.000 0.354 0.000 0.834 223 D CB -0.220 40.749 40.800 0.282 0.000 0.955 223 D HN 0.245 nan 8.370 nan 0.000 0.465 224 Q N -0.403 119.475 119.800 0.129 0.000 2.046 224 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 224 Q C 2.446 178.458 176.000 0.019 0.000 0.975 224 Q CA 0.917 56.758 55.803 0.063 0.000 0.836 224 Q CB -0.049 28.715 28.738 0.043 0.000 0.896 224 Q HN 0.279 nan 8.270 nan 0.000 0.428 225 R N 0.653 121.138 120.500 -0.025 0.000 2.092 225 R HA 0.045 4.386 4.340 0.000 0.000 0.231 225 R C 0.715 176.961 176.300 -0.089 0.000 1.119 225 R CA 0.542 56.580 56.100 -0.103 0.000 0.970 225 R CB -0.259 29.904 30.300 -0.227 0.000 0.864 225 R HN 0.085 nan 8.270 nan 0.000 0.440 226 A N 2.385 125.187 122.820 -0.030 0.000 2.515 226 A HA 0.110 4.430 4.320 0.000 0.000 0.263 226 A C -1.716 175.900 177.584 0.053 0.000 1.096 226 A CA -0.984 51.077 52.037 0.040 0.000 0.769 226 A CB 0.201 19.334 19.000 0.221 0.000 1.040 226 A HN 0.020 nan 8.150 nan 0.000 0.505 227 P HA -0.164 nan 4.420 nan 0.000 0.218 227 P C 0.921 178.251 177.300 0.050 0.000 1.148 227 P CA 1.337 64.449 63.100 0.020 0.000 0.822 227 P CB -0.005 31.694 31.700 -0.001 0.000 0.784 228 I N -6.289 114.332 120.570 0.085 0.000 3.941 228 I HA 0.485 4.655 4.170 0.000 0.000 0.335 228 I C 0.663 176.857 176.117 0.128 0.000 1.402 228 I CA -0.353 61.004 61.300 0.094 0.000 1.112 228 I CB -0.426 37.633 38.000 0.099 0.000 1.043 228 I HN -0.074 nan 8.210 nan 0.000 0.395 229 G N 1.397 110.293 108.800 0.159 0.000 2.829 229 G HA2 -0.270 3.690 3.960 0.000 0.000 0.628 229 G HA3 -0.270 3.690 3.960 0.000 0.000 0.628 229 G C -1.284 173.831 174.900 0.358 0.000 1.412 229 G CA -0.127 45.096 45.100 0.205 0.000 0.864 229 G HN 0.548 nan 8.290 nan 0.000 0.544 230 W N 1.612 122.987 121.300 0.126 0.000 3.132 230 W HA 0.532 5.192 4.660 0.000 0.000 0.337 230 W C -1.170 175.391 176.519 0.071 0.000 1.082 230 W CA -0.859 56.570 57.345 0.139 0.000 1.242 230 W CB 1.963 31.593 29.460 0.283 0.000 1.354 230 W HN 0.683 nan 8.180 nan 0.000 0.461 231 N N 6.080 124.330 118.700 -0.750 0.000 2.546 231 N HA 0.123 4.864 4.740 0.000 0.000 0.238 231 N C 1.150 176.188 175.510 -0.786 0.000 0.984 231 N CA -0.311 52.405 53.050 -0.557 0.000 0.935 231 N CB 0.876 39.137 38.487 -0.377 0.000 1.122 231 N HN 0.569 nan 8.380 nan 0.000 0.510 232 M N 1.600 120.932 119.600 -0.445 0.000 2.446 232 M HA -0.006 4.474 4.480 0.000 0.000 0.263 232 M C 0.340 176.524 176.300 -0.193 0.000 1.066 232 M CA 1.334 56.507 55.300 -0.213 0.000 1.087 232 M CB -0.082 32.526 32.600 0.014 0.000 1.406 232 M HN 0.156 nan 8.290 nan 0.000 0.459 233 K N 0.449 120.724 120.400 -0.209 0.000 2.444 233 K HA 0.074 4.394 4.320 0.000 0.000 0.193 233 K C -0.377 176.099 176.600 -0.207 0.000 1.024 233 K CA 0.166 56.357 56.287 -0.161 0.000 1.077 233 K CB 0.155 32.585 32.500 -0.116 0.000 0.833 233 K HN 0.288 nan 8.250 nan 0.000 0.517 234 D N 0.028 120.251 120.400 -0.296 0.000 2.462 234 D HA 0.244 4.885 4.640 0.000 0.000 0.245 234 D C 0.043 176.132 176.300 -0.351 0.000 1.122 234 D CA -0.405 53.410 54.000 -0.309 0.000 0.864 234 D CB 1.489 42.123 40.800 -0.277 0.000 1.098 234 D HN 0.041 nan 8.370 nan 0.000 0.541 235 A N 2.735 125.322 122.820 -0.387 0.000 2.218 235 A HA 0.034 4.354 4.320 0.000 0.000 0.209 235 A C 1.881 179.357 177.584 -0.180 0.000 1.168 235 A CA 0.589 52.451 52.037 -0.293 0.000 0.804 235 A CB -0.220 18.563 19.000 -0.361 0.000 0.834 235 A HN 0.579 nan 8.150 nan 0.000 0.482 236 T N 1.548 115.990 114.554 -0.186 0.000 2.699 236 T HA -0.113 4.238 4.350 0.000 0.000 0.268 236 T C -0.264 174.429 174.700 -0.013 0.000 1.036 236 T CA 2.061 64.130 62.100 -0.052 0.000 1.147 236 T CB -1.108 67.737 68.868 -0.037 0.000 0.862 236 T HN 0.403 nan 8.240 nan 0.000 0.446 237 P HA -0.006 nan 4.420 nan 0.000 0.218 237 P C 1.581 178.935 177.300 0.091 0.000 1.148 237 P CA 0.537 63.651 63.100 0.023 0.000 0.822 237 P CB -0.159 31.538 31.700 -0.005 0.000 0.784 238 V N 0.039 120.014 119.914 0.102 0.000 2.379 238 V HA -0.197 3.923 4.120 0.000 0.000 0.245 238 V C 2.455 178.615 176.094 0.111 0.000 1.044 238 V CA 2.120 64.508 62.300 0.147 0.000 1.036 238 V CB -1.699 30.225 31.823 0.169 0.000 0.664 238 V HN 0.088 nan 8.190 nan 0.000 0.453 239 A N -0.113 122.763 122.820 0.094 0.000 1.902 239 A HA -0.245 4.075 4.320 0.000 0.000 0.217 239 A C 2.286 179.919 177.584 0.081 0.000 1.181 239 A CA 1.993 54.089 52.037 0.098 0.000 0.623 239 A CB -0.442 18.630 19.000 0.119 0.000 0.818 239 A HN 0.539 nan 8.150 nan 0.000 0.443 240 K N -0.902 119.541 120.400 0.072 0.000 2.097 240 K HA -0.101 4.219 4.320 0.000 0.000 0.206 240 K C 2.073 178.717 176.600 0.074 0.000 1.049 240 K CA 1.741 58.067 56.287 0.064 0.000 0.933 240 K CB -0.394 32.138 32.500 0.052 0.000 0.717 240 K HN 0.489 nan 8.250 nan 0.000 0.442 241 T N 1.005 115.611 114.554 0.087 0.000 2.746 241 T HA -0.101 4.250 4.350 0.000 0.000 0.267 241 T C 2.015 176.766 174.700 0.085 0.000 1.039 241 T CA 1.103 63.258 62.100 0.092 0.000 1.142 241 T CB -0.157 68.776 68.868 0.107 0.000 0.866 241 T HN -0.052 nan 8.240 nan 0.000 0.444 242 V N 0.912 120.877 119.914 0.084 0.000 2.343 242 V HA -0.200 3.921 4.120 0.000 0.000 0.247 242 V C 2.808 178.948 176.094 0.078 0.000 1.051 242 V CA 1.344 63.693 62.300 0.080 0.000 1.036 242 V CB -0.761 31.112 31.823 0.083 0.000 0.654 242 V HN 0.596 nan 8.190 nan 0.000 0.451 243 C N 0.181 119.527 119.300 0.075 0.000 2.422 243 C HA -0.050 4.411 4.460 0.000 0.000 0.279 243 C C 3.058 178.104 174.990 0.093 0.000 1.305 243 C CA 0.611 59.674 59.018 0.075 0.000 1.757 243 C CB -1.367 26.412 27.740 0.066 0.000 1.962 243 C HN 0.635 nan 8.230 nan 0.000 0.499 244 A N 0.257 123.135 122.820 0.097 0.000 1.902 244 A HA -0.111 4.210 4.320 0.000 0.000 0.217 244 A C 2.090 179.750 177.584 0.128 0.000 1.181 244 A CA 1.416 53.526 52.037 0.122 0.000 0.623 244 A CB -0.561 18.502 19.000 0.105 0.000 0.818 244 A HN 0.608 nan 8.150 nan 0.000 0.443 245 L N -0.769 120.513 121.223 0.099 0.000 2.217 245 L HA -0.062 4.278 4.340 0.000 0.000 0.211 245 L C 2.197 179.112 176.870 0.076 0.000 1.107 245 L CA 0.573 55.464 54.840 0.085 0.000 0.783 245 L CB -0.256 41.846 42.059 0.072 0.000 0.919 245 L HN 0.365 nan 8.230 nan 0.000 0.442 246 L N -1.022 120.247 121.223 0.077 0.000 2.395 246 L HA -0.019 4.321 4.340 0.000 0.000 0.218 246 L C 1.741 178.648 176.870 0.062 0.000 1.130 246 L CA -0.052 54.825 54.840 0.062 0.000 0.826 246 L CB -0.307 41.787 42.059 0.058 0.000 0.941 246 L HN 0.302 nan 8.230 nan 0.000 0.451 247 S N -1.294 114.463 115.700 0.096 0.000 2.652 247 S HA 0.060 4.530 4.470 0.000 0.000 0.267 247 S C 0.606 175.221 174.600 0.025 0.000 1.201 247 S CA -0.574 57.694 58.200 0.112 0.000 0.996 247 S CB 0.666 64.029 63.200 0.272 0.000 1.054 247 S HN 0.120 nan 8.310 nan 0.000 0.561 248 D N -0.737 119.596 120.400 -0.112 0.000 2.325 248 D HA 0.109 4.749 4.640 0.000 0.000 0.225 248 D C 0.064 176.064 176.300 -0.499 0.000 1.096 248 D CA 0.270 54.080 54.000 -0.317 0.000 0.844 248 D CB -0.195 40.339 40.800 -0.443 0.000 0.925 248 D HN 0.663 nan 8.370 nan 0.000 0.513 249 W N 0.335 121.648 121.300 0.022 0.000 3.290 249 W HA 0.273 4.934 4.660 0.001 0.000 0.287 249 W C 0.771 177.305 176.519 0.025 0.000 1.288 249 W CA -0.123 57.236 57.345 0.023 0.000 1.725 249 W CB 0.493 29.967 29.460 0.024 0.000 1.103 249 W HN -0.160 nan 8.180 nan 0.000 0.670 250 L N 2.248 123.553 121.223 0.136 0.000 2.783 250 L HA 0.221 4.562 4.340 0.000 0.000 0.265 250 L C -1.280 175.615 176.870 0.043 0.000 1.398 250 L CA -0.979 53.923 54.840 0.102 0.000 0.802 250 L CB 0.839 42.962 42.059 0.107 0.000 1.126 250 L HN -0.253 nan 8.230 nan 0.000 0.529 251 P HA -0.090 nan 4.420 nan 0.000 0.226 251 P C 0.864 178.162 177.300 -0.003 0.000 1.153 251 P CA 0.770 63.856 63.100 -0.023 0.000 0.777 251 P CB 0.518 32.177 31.700 -0.068 0.000 0.794 252 A N -0.895 121.933 122.820 0.014 0.000 2.535 252 A HA 0.334 4.655 4.320 0.000 0.000 0.273 252 A C 0.379 177.977 177.584 0.023 0.000 1.267 252 A CA -0.015 52.031 52.037 0.015 0.000 0.940 252 A CB -0.208 18.802 19.000 0.017 0.000 1.101 252 A HN 0.046 nan 8.150 nan 0.000 0.521 253 T N 0.520 115.091 114.554 0.029 0.000 2.770 253 T HA 0.590 4.941 4.350 0.000 0.000 0.283 253 T C -0.517 174.200 174.700 0.029 0.000 0.988 253 T CA -0.148 61.971 62.100 0.033 0.000 0.957 253 T CB 1.400 70.294 68.868 0.045 0.000 0.930 253 T HN 0.199 nan 8.240 nan 0.000 0.443 254 T N 1.042 115.610 114.554 0.023 0.000 2.885 254 T HA 0.539 4.890 4.350 0.000 0.000 0.322 254 T C 0.790 175.498 174.700 0.015 0.000 1.387 254 T CA 0.589 62.703 62.100 0.024 0.000 1.041 254 T CB 0.989 69.871 68.868 0.023 0.000 1.287 254 T HN 1.022 nan 8.240 nan 0.000 0.491 255 G N 2.588 111.400 108.800 0.020 0.000 2.168 255 G HA2 -0.169 3.791 3.960 0.000 0.000 0.257 255 G HA3 -0.169 3.791 3.960 0.000 0.000 0.257 255 G C -0.058 174.840 174.900 -0.003 0.000 0.997 255 G CA 0.678 45.782 45.100 0.007 0.000 0.708 255 G HN 0.793 nan 8.290 nan 0.000 0.520 256 D N -0.705 119.695 120.400 0.000 0.000 2.494 256 D HA 0.746 5.386 4.640 0.000 0.000 0.259 256 D C 0.444 176.716 176.300 -0.046 0.000 1.109 256 D CA -0.469 53.527 54.000 -0.007 0.000 1.040 256 D CB 1.169 41.978 40.800 0.015 0.000 1.175 256 D HN 0.149 nan 8.370 nan 0.000 0.584 257 I N 1.643 122.174 120.570 -0.066 0.000 2.478 257 I HA 0.257 4.427 4.170 0.000 0.000 0.287 257 I C -0.650 175.338 176.117 -0.216 0.000 1.042 257 I CA -0.697 60.478 61.300 -0.208 0.000 1.067 257 I CB 2.062 39.862 38.000 -0.333 0.000 1.233 257 I HN 0.091 nan 8.210 nan 0.000 0.431 258 I N 6.242 126.680 120.570 -0.221 0.000 2.354 258 I HA 0.271 4.441 4.170 0.000 0.000 0.292 258 I C -0.681 175.315 176.117 -0.201 0.000 0.989 258 I CA -0.720 60.531 61.300 -0.081 0.000 1.188 258 I CB 1.142 39.147 38.000 0.008 0.000 1.342 258 I HN 0.385 nan 8.210 nan 0.000 0.457 259 Y N 4.417 124.710 120.300 -0.012 0.000 2.383 259 Y HA 0.472 5.023 4.550 0.001 0.000 0.344 259 Y C 0.754 176.693 175.900 0.066 0.000 0.986 259 Y CA -0.691 57.384 58.100 -0.041 0.000 1.175 259 Y CB 1.187 39.520 38.460 -0.212 0.000 1.152 259 Y HN 0.629 nan 8.280 nan 0.000 0.511 260 A N 3.077 126.005 122.820 0.181 0.000 3.056 260 A HA 0.325 4.645 4.320 0.000 0.000 0.328 260 A C -0.004 177.729 177.584 0.248 0.000 1.233 260 A CA -0.486 51.697 52.037 0.244 0.000 0.965 260 A CB -0.511 18.624 19.000 0.225 0.000 1.123 260 A HN 0.752 nan 8.150 nan 0.000 0.502 261 D N -0.222 120.304 120.400 0.211 0.000 2.582 261 D HA 0.227 4.867 4.640 0.000 0.000 0.246 261 D C 0.915 177.333 176.300 0.198 0.000 1.334 261 D CA 0.437 54.418 54.000 -0.031 0.000 0.805 261 D CB -0.375 40.575 40.800 0.250 0.000 1.087 261 D HN 0.955 nan 8.370 nan 0.000 0.499 262 G N 0.283 109.336 108.800 0.421 0.000 2.168 262 G HA2 -0.153 3.807 3.960 0.000 0.000 0.263 262 G HA3 -0.153 3.807 3.960 0.000 0.000 0.263 262 G C 1.257 176.281 174.900 0.206 0.000 0.977 262 G CA 0.618 45.969 45.100 0.419 0.000 0.659 262 G HN 1.457 nan 8.290 nan 0.000 0.533 263 G N -1.096 107.799 108.800 0.157 0.000 2.159 263 G HA2 0.098 4.058 3.960 0.000 0.000 0.256 263 G HA3 0.098 4.058 3.960 0.000 0.000 0.256 263 G C 1.653 176.484 174.900 -0.115 0.000 0.977 263 G CA 1.280 46.400 45.100 0.034 0.000 0.652 263 G HN 2.076 nan 8.290 nan 0.000 0.531 264 A N 0.730 123.451 122.820 -0.164 0.000 1.940 264 A HA -0.099 4.221 4.320 0.000 0.000 0.219 264 A C 1.985 179.270 177.584 -0.498 0.000 1.176 264 A CA 2.291 54.049 52.037 -0.464 0.000 0.631 264 A CB -0.751 17.584 19.000 -1.108 0.000 0.814 264 A HN 1.428 nan 8.150 nan 0.000 0.446 265 H N -0.108 118.660 119.070 -0.505 0.000 2.559 265 H HA -0.028 4.528 4.556 0.001 0.000 0.273 265 H C 1.378 176.486 175.328 -0.367 0.000 1.000 265 H CA 1.702 57.469 56.048 -0.468 0.000 1.195 265 H CB -0.897 28.586 29.762 -0.464 0.000 1.368 265 H HN 0.500 nan 8.280 nan 0.000 0.592 266 T N -2.000 112.085 114.554 -0.781 0.000 3.086 266 T HA 0.125 4.476 4.350 0.000 0.000 0.250 266 T C 0.404 174.894 174.700 -0.350 0.000 1.074 266 T CA -0.402 61.327 62.100 -0.619 0.000 0.988 266 T CB 0.304 68.847 68.868 -0.543 0.000 0.988 266 T HN 0.160 nan 8.240 nan 0.000 0.530 267 Q N 0.510 120.123 119.800 -0.311 0.000 2.353 267 Q HA 0.468 4.808 4.340 0.000 0.000 0.268 267 Q C 0.219 176.093 176.000 -0.210 0.000 1.045 267 Q CA -0.661 55.008 55.803 -0.222 0.000 0.811 267 Q CB 2.478 31.101 28.738 -0.191 0.000 1.305 267 Q HN 0.149 nan 8.270 nan 0.000 0.447 268 L N 2.997 124.123 121.223 -0.161 0.000 2.127 268 L HA 0.183 4.524 4.340 0.000 0.000 0.203 268 L C 0.400 177.195 176.870 -0.125 0.000 1.080 268 L CA 1.623 56.378 54.840 -0.141 0.000 0.768 268 L CB 0.271 42.264 42.059 -0.110 0.000 0.924 268 L HN 0.680 nan 8.230 nan 0.000 0.444 269 L N 0.000 121.159 121.223 -0.107 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 269 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502