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 3fnf_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 0.000 174.723 174.700 0.038 0.000 1.109 2 T CA 0.000 62.120 62.100 0.033 0.000 1.349 2 T CB 0.000 68.880 68.868 0.020 0.000 0.612 3 G N 0.212 109.033 108.800 0.036 0.000 3.110 3 G HA2 0.305 4.270 3.960 0.009 0.000 0.506 3 G HA3 0.305 4.270 3.960 0.009 0.000 0.506 3 G C 0.671 175.610 174.900 0.065 0.000 1.077 3 G CA 0.340 45.464 45.100 0.040 0.000 0.960 3 G HN 1.982 nan 8.290 nan 0.000 0.434 4 L N 1.865 123.127 121.223 0.065 0.000 2.129 4 L HA 0.088 4.433 4.340 0.009 0.000 0.212 4 L C 1.799 178.743 176.870 0.123 0.000 1.087 4 L CA 1.937 56.842 54.840 0.108 0.000 0.757 4 L CB -0.037 42.071 42.059 0.080 0.000 0.896 4 L HN 0.551 nan 8.230 nan 0.000 0.434 5 L N -0.069 121.201 121.223 0.078 0.000 3.141 5 L HA 0.310 4.655 4.340 0.009 0.000 0.267 5 L C -0.125 176.771 176.870 0.044 0.000 1.281 5 L CA -0.259 54.618 54.840 0.062 0.000 1.037 5 L CB -0.753 41.334 42.059 0.046 0.000 1.407 5 L HN 0.110 nan 8.230 nan 0.000 0.566 6 D N 0.650 121.079 120.400 0.049 0.000 2.450 6 D HA 0.225 4.870 4.640 0.009 0.000 0.247 6 D C 1.339 177.655 176.300 0.026 0.000 1.162 6 D CA 1.448 55.468 54.000 0.035 0.000 0.879 6 D CB 1.121 41.945 40.800 0.040 0.000 1.163 6 D HN 0.528 nan 8.370 nan 0.000 0.472 7 G N 3.457 112.267 108.800 0.017 0.000 2.184 7 G HA2 -0.323 3.643 3.960 0.009 0.000 0.264 7 G HA3 -0.323 3.643 3.960 0.009 0.000 0.264 7 G C 0.448 175.354 174.900 0.009 0.000 0.975 7 G CA 0.470 45.577 45.100 0.011 0.000 0.642 7 G HN 0.536 nan 8.290 nan 0.000 0.536 8 K N 0.523 120.931 120.400 0.012 0.000 2.270 8 K HA 0.494 4.820 4.320 0.009 0.000 0.276 8 K C 0.605 177.208 176.600 0.005 0.000 1.023 8 K CA -0.321 55.972 56.287 0.010 0.000 0.955 8 K CB 0.667 33.177 32.500 0.016 0.000 0.975 8 K HN 0.213 nan 8.250 nan 0.000 0.471 9 R N 3.004 123.505 120.500 0.001 0.000 2.294 9 R HA 0.461 4.806 4.340 0.009 0.000 0.319 9 R C -0.468 175.829 176.300 -0.004 0.000 0.984 9 R CA -0.407 55.691 56.100 -0.003 0.000 0.861 9 R CB 0.719 31.017 30.300 -0.004 0.000 1.104 9 R HN 0.491 nan 8.270 nan 0.000 0.451 10 I N 3.648 124.214 120.570 -0.006 0.000 2.569 10 I HA 0.220 4.396 4.170 0.009 0.000 0.290 10 I C -0.821 175.291 176.117 -0.008 0.000 1.088 10 I CA -1.039 60.258 61.300 -0.004 0.000 1.047 10 I CB 2.215 40.216 38.000 0.002 0.000 1.237 10 I HN 0.290 nan 8.210 nan 0.000 0.421 11 L N 7.623 128.842 121.223 -0.007 0.000 2.265 11 L HA 0.536 4.882 4.340 0.009 0.000 0.288 11 L C -0.910 175.960 176.870 0.001 0.000 1.058 11 L CA -0.203 54.632 54.840 -0.007 0.000 0.809 11 L CB 1.345 43.397 42.059 -0.011 0.000 1.179 11 L HN 0.339 nan 8.230 nan 0.000 0.429 12 V N 5.128 125.040 119.914 -0.004 0.000 2.378 12 V HA 0.413 4.538 4.120 0.009 0.000 0.288 12 V C 0.323 176.419 176.094 0.002 0.000 1.016 12 V CA -0.540 61.762 62.300 0.003 0.000 0.840 12 V CB 1.670 33.487 31.823 -0.010 0.000 0.994 12 V HN 0.936 nan 8.190 nan 0.000 0.431 13 S N 2.676 118.378 115.700 0.003 0.000 2.654 13 S HA 0.820 5.296 4.470 0.009 0.000 0.283 13 S C 0.902 175.499 174.600 -0.005 0.000 1.180 13 S CA 0.125 58.318 58.200 -0.012 0.000 1.021 13 S CB 1.683 64.849 63.200 -0.056 0.000 1.018 13 S HN 2.090 nan 8.310 nan 0.000 0.532 14 G N 0.295 109.099 108.800 0.006 0.000 2.159 14 G HA2 -0.189 3.776 3.960 0.009 0.000 0.227 14 G HA3 -0.189 3.776 3.960 0.009 0.000 0.227 14 G C -0.104 174.836 174.900 0.066 0.000 0.986 14 G CA -0.212 44.902 45.100 0.024 0.000 0.651 14 G HN 0.785 nan 8.290 nan 0.000 0.523 15 I N 0.467 121.082 120.570 0.075 0.000 2.533 15 I HA 0.362 4.538 4.170 0.009 0.000 0.284 15 I C 1.361 177.534 176.117 0.094 0.000 1.109 15 I CA -0.031 61.335 61.300 0.110 0.000 1.412 15 I CB 1.061 39.142 38.000 0.135 0.000 1.396 15 I HN 0.135 nan 8.210 nan 0.000 0.543 16 I N 4.301 124.922 120.570 0.085 0.000 4.706 16 I HA 0.084 4.259 4.170 0.009 0.000 0.321 16 I C 0.568 176.698 176.117 0.022 0.000 1.249 16 I CA 0.697 62.032 61.300 0.058 0.000 1.321 16 I CB 0.839 38.881 38.000 0.070 0.000 1.342 16 I HN 0.681 nan 8.210 nan 0.000 0.463 17 T N -2.293 112.265 114.554 0.006 0.000 2.883 17 T HA 0.245 4.601 4.350 0.009 0.000 0.296 17 T C 0.393 174.974 174.700 -0.198 0.000 1.117 17 T CA -0.013 62.041 62.100 -0.077 0.000 1.006 17 T CB 1.190 70.022 68.868 -0.061 0.000 1.191 17 T HN 0.256 nan 8.240 nan 0.000 0.508 18 D N 0.129 120.263 120.400 -0.444 0.000 2.378 18 D HA -0.082 4.564 4.640 0.009 0.000 0.227 18 D C 1.268 177.221 176.300 -0.579 0.000 1.012 18 D CA 0.946 54.295 54.000 -1.085 0.000 0.905 18 D CB 0.020 40.213 40.800 -1.012 0.000 0.895 18 D HN 0.528 nan 8.370 nan 0.000 0.532 19 S N -0.910 114.689 115.700 -0.169 0.000 2.559 19 S HA 0.138 4.614 4.470 0.009 0.000 0.226 19 S C 0.537 175.244 174.600 0.179 0.000 1.000 19 S CA -0.608 57.648 58.200 0.094 0.000 0.948 19 S CB 0.154 63.376 63.200 0.036 0.000 0.870 19 S HN 0.022 nan 8.310 nan 0.000 0.497 20 S N 2.025 117.806 115.700 0.135 0.000 2.549 20 S HA 0.278 4.753 4.470 0.009 0.000 0.286 20 S C 1.385 176.167 174.600 0.302 0.000 1.314 20 S CA -0.360 57.946 58.200 0.176 0.000 1.062 20 S CB 0.273 63.562 63.200 0.149 0.000 0.865 20 S HN 0.440 nan 8.310 nan 0.000 0.498 21 I N 2.370 123.076 120.570 0.227 0.000 2.185 21 I HA -0.330 3.846 4.170 0.009 0.000 0.246 21 I C 2.556 178.805 176.117 0.220 0.000 1.088 21 I CA 1.706 63.143 61.300 0.228 0.000 1.347 21 I CB -0.566 37.521 38.000 0.144 0.000 1.041 21 I HN 0.805 nan 8.210 nan 0.000 0.415 22 A N 0.328 123.247 122.820 0.165 0.000 1.940 22 A HA -0.275 4.050 4.320 0.009 0.000 0.219 22 A C 2.238 179.883 177.584 0.102 0.000 1.176 22 A CA 1.545 53.653 52.037 0.117 0.000 0.631 22 A CB -1.032 18.022 19.000 0.090 0.000 0.814 22 A HN 0.480 nan 8.150 nan 0.000 0.446 23 F N 0.182 120.121 119.950 -0.019 0.000 2.126 23 F HA -0.236 4.297 4.527 0.009 0.000 0.299 23 F C 2.525 178.211 175.800 -0.191 0.000 1.096 23 F CA 2.290 60.205 58.000 -0.142 0.000 1.255 23 F CB -0.139 38.703 39.000 -0.262 0.000 0.997 23 F HN 0.395 nan 8.300 nan 0.000 0.479 24 H N -0.422 118.751 119.070 0.173 0.000 2.448 24 H HA 0.017 4.578 4.556 0.009 0.000 0.292 24 H C 2.468 177.799 175.328 0.007 0.000 1.035 24 H CA 1.635 57.740 56.048 0.096 0.000 1.349 24 H CB -0.300 29.543 29.762 0.134 0.000 1.425 24 H HN 0.329 nan 8.280 nan 0.000 0.539 25 I N 1.078 121.720 120.570 0.121 0.000 2.163 25 I HA -0.258 3.918 4.170 0.009 0.000 0.243 25 I C 2.876 178.981 176.117 -0.021 0.000 1.085 25 I CA 1.104 62.438 61.300 0.056 0.000 1.347 25 I CB -0.326 37.713 38.000 0.065 0.000 1.044 25 I HN 0.140 nan 8.210 nan 0.000 0.408 26 A N 0.735 123.499 122.820 -0.093 0.000 1.908 26 A HA -0.271 4.055 4.320 0.009 0.000 0.218 26 A C 2.472 179.943 177.584 -0.189 0.000 1.181 26 A CA 2.063 54.005 52.037 -0.158 0.000 0.627 26 A CB -0.697 18.160 19.000 -0.239 0.000 0.818 26 A HN 0.403 nan 8.150 nan 0.000 0.445 27 R N -0.463 119.877 120.500 -0.268 0.000 2.066 27 R HA -0.066 4.280 4.340 0.009 0.000 0.232 27 R C 1.922 178.169 176.300 -0.089 0.000 1.131 27 R CA 1.721 57.684 56.100 -0.229 0.000 0.955 27 R CB -0.392 29.742 30.300 -0.277 0.000 0.851 27 R HN 0.292 nan 8.270 nan 0.000 0.432 28 V N 1.448 121.340 119.914 -0.036 0.000 2.343 28 V HA -0.201 3.924 4.120 0.009 0.000 0.247 28 V C 2.579 178.669 176.094 -0.006 0.000 1.051 28 V CA 1.803 64.104 62.300 0.001 0.000 1.036 28 V CB -0.821 31.022 31.823 0.032 0.000 0.654 28 V HN 0.541 nan 8.190 nan 0.000 0.451 29 A N -0.605 122.206 122.820 -0.014 0.000 1.873 29 A HA -0.342 3.984 4.320 0.009 0.000 0.218 29 A C 2.205 179.777 177.584 -0.021 0.000 1.193 29 A CA 2.322 54.352 52.037 -0.011 0.000 0.629 29 A CB -0.579 18.412 19.000 -0.016 0.000 0.826 29 A HN 0.619 nan 8.150 nan 0.000 0.447 30 Q N -0.818 118.954 119.800 -0.046 0.000 2.084 30 Q HA -0.202 4.144 4.340 0.009 0.000 0.202 30 Q C 2.000 177.984 176.000 -0.026 0.000 0.978 30 Q CA 1.587 57.363 55.803 -0.044 0.000 0.844 30 Q CB -0.213 28.483 28.738 -0.071 0.000 0.898 30 Q HN 0.784 nan 8.270 nan 0.000 0.426 31 E N 0.275 120.461 120.200 -0.024 0.000 2.209 31 E HA -0.181 4.174 4.350 0.009 0.000 0.196 31 E C 1.324 177.925 176.600 0.000 0.000 0.993 31 E CA 0.699 57.094 56.400 -0.010 0.000 0.819 31 E CB 0.135 29.833 29.700 -0.004 0.000 0.745 31 E HN 0.244 nan 8.360 nan 0.000 0.477 32 Q N -0.783 119.019 119.800 0.004 0.000 2.222 32 Q HA 0.135 4.480 4.340 0.009 0.000 0.206 32 Q C 0.823 176.834 176.000 0.019 0.000 0.877 32 Q CA 0.529 56.341 55.803 0.016 0.000 0.958 32 Q CB 1.328 30.081 28.738 0.026 0.000 1.075 32 Q HN 0.411 nan 8.270 nan 0.000 0.483 33 G N 0.172 108.978 108.800 0.010 0.000 2.176 33 G HA2 -0.245 3.721 3.960 0.009 0.000 0.232 33 G HA3 -0.245 3.721 3.960 0.009 0.000 0.232 33 G C 0.323 175.227 174.900 0.007 0.000 0.986 33 G CA 0.021 45.127 45.100 0.010 0.000 0.643 33 G HN 0.559 nan 8.290 nan 0.000 0.522 34 A N 0.189 123.011 122.820 0.004 0.000 2.340 34 A HA 0.694 5.020 4.320 0.009 0.000 0.268 34 A C 0.484 178.063 177.584 -0.009 0.000 1.100 34 A CA 0.146 52.184 52.037 0.001 0.000 0.803 34 A CB 0.346 19.347 19.000 0.003 0.000 1.043 34 A HN 0.739 nan 8.150 nan 0.000 0.488 35 Q N 1.680 121.475 119.800 -0.008 0.000 2.271 35 Q HA 0.679 5.024 4.340 0.009 0.000 0.258 35 Q C -1.308 174.683 176.000 -0.016 0.000 0.936 35 Q CA -0.393 55.403 55.803 -0.013 0.000 0.909 35 Q CB 1.498 30.230 28.738 -0.009 0.000 1.253 35 Q HN 0.604 nan 8.270 nan 0.000 0.440 36 L N 1.917 123.126 121.223 -0.023 0.000 2.342 36 L HA 0.669 5.015 4.340 0.009 0.000 0.271 36 L C -0.537 176.319 176.870 -0.024 0.000 1.008 36 L CA -1.391 53.433 54.840 -0.026 0.000 0.818 36 L CB 2.067 44.102 42.059 -0.040 0.000 1.296 36 L HN 0.413 nan 8.230 nan 0.000 0.427 37 V N 3.382 123.284 119.914 -0.020 0.000 2.513 37 V HA 0.485 4.610 4.120 0.009 0.000 0.299 37 V C -0.050 176.033 176.094 -0.019 0.000 1.035 37 V CA -0.518 61.771 62.300 -0.019 0.000 0.889 37 V CB 1.980 33.793 31.823 -0.016 0.000 0.988 37 V HN 0.488 nan 8.190 nan 0.000 0.440 38 L N 4.122 125.334 121.223 -0.018 0.000 2.334 38 L HA 0.788 5.133 4.340 0.009 0.000 0.276 38 L C 0.190 177.056 176.870 -0.007 0.000 1.014 38 L CA -0.373 54.459 54.840 -0.013 0.000 0.815 38 L CB 2.286 44.336 42.059 -0.015 0.000 1.268 38 L HN 0.819 nan 8.230 nan 0.000 0.428 39 T N -0.989 113.566 114.554 0.002 0.000 2.863 39 T HA 0.827 5.182 4.350 0.009 0.000 0.285 39 T C -0.305 174.412 174.700 0.029 0.000 1.009 39 T CA -0.710 61.396 62.100 0.010 0.000 0.989 39 T CB 2.111 70.986 68.868 0.011 0.000 1.004 39 T HN 0.767 nan 8.240 nan 0.000 0.455 40 G N 1.182 110.007 108.800 0.042 0.000 2.620 40 G HA2 0.546 4.511 3.960 0.009 0.000 0.301 40 G HA3 0.546 4.511 3.960 0.009 0.000 0.301 40 G C -0.503 174.471 174.900 0.123 0.000 1.347 40 G CA -0.890 44.252 45.100 0.070 0.000 0.971 40 G HN 0.632 nan 8.290 nan 0.000 0.488 41 F N 1.425 121.364 119.950 -0.018 0.000 2.084 41 F HA 0.208 4.740 4.527 0.008 0.000 0.283 41 F C 1.624 177.414 175.800 -0.016 0.000 1.141 41 F CA 2.039 60.028 58.000 -0.018 0.000 1.146 41 F CB 0.210 39.184 39.000 -0.043 0.000 1.035 41 F HN 0.475 nan 8.300 nan 0.000 0.485 42 D N -1.320 118.703 120.400 -0.628 0.000 2.626 42 D HA 0.122 4.768 4.640 0.009 0.000 0.274 42 D C 0.457 176.531 176.300 -0.376 0.000 1.045 42 D CA 0.282 53.763 54.000 -0.864 0.000 0.925 42 D CB 0.453 40.411 40.800 -1.403 0.000 1.260 42 D HN -0.065 nan 8.370 nan 0.000 0.490 43 R N 1.808 122.163 120.500 -0.243 0.000 3.559 43 R HA 0.208 4.554 4.340 0.009 0.000 0.273 43 R C 0.931 177.175 176.300 -0.092 0.000 1.423 43 R CA -0.293 55.722 56.100 -0.142 0.000 1.581 43 R CB 0.245 30.482 30.300 -0.105 0.000 1.338 43 R HN 0.282 nan 8.270 nan 0.000 0.667 44 L N 0.467 121.635 121.223 -0.092 0.000 2.012 44 L HA -0.157 4.188 4.340 0.009 0.000 0.210 44 L C 2.410 179.255 176.870 -0.042 0.000 1.073 44 L CA 1.719 56.524 54.840 -0.059 0.000 0.748 44 L CB -0.553 41.469 42.059 -0.061 0.000 0.891 44 L HN 0.444 nan 8.230 nan 0.000 0.431 45 R N -0.362 120.111 120.500 -0.045 0.000 2.103 45 R HA -0.226 4.119 4.340 0.009 0.000 0.242 45 R C 2.253 178.537 176.300 -0.027 0.000 1.142 45 R CA 1.483 57.563 56.100 -0.034 0.000 0.960 45 R CB -0.053 30.226 30.300 -0.036 0.000 0.858 45 R HN 0.194 nan 8.270 nan 0.000 0.439 46 L N 0.340 121.543 121.223 -0.033 0.000 2.072 46 L HA -0.100 4.245 4.340 0.009 0.000 0.205 46 L C 2.220 179.082 176.870 -0.015 0.000 1.079 46 L CA 1.476 56.300 54.840 -0.026 0.000 0.752 46 L CB -0.526 41.513 42.059 -0.033 0.000 0.906 46 L HN 0.199 nan 8.230 nan 0.000 0.436 47 I N -1.127 119.436 120.570 -0.012 0.000 2.226 47 I HA -0.307 3.868 4.170 0.009 0.000 0.245 47 I C 2.597 178.727 176.117 0.021 0.000 1.100 47 I CA 0.884 62.190 61.300 0.010 0.000 1.374 47 I CB -0.236 37.772 38.000 0.013 0.000 1.057 47 I HN 0.299 nan 8.210 nan 0.000 0.413 48 Q N 1.352 121.156 119.800 0.006 0.000 2.112 48 Q HA -0.235 4.110 4.340 0.009 0.000 0.206 48 Q C 2.218 178.229 176.000 0.018 0.000 0.987 48 Q CA 1.838 57.646 55.803 0.009 0.000 0.858 48 Q CB -0.228 28.507 28.738 -0.004 0.000 0.905 48 Q HN 0.303 nan 8.270 nan 0.000 0.420 49 R N -0.668 119.838 120.500 0.009 0.000 2.096 49 R HA -0.097 4.249 4.340 0.009 0.000 0.235 49 R C 2.016 178.330 176.300 0.024 0.000 1.127 49 R CA 1.310 57.416 56.100 0.009 0.000 0.968 49 R CB -0.229 30.068 30.300 -0.006 0.000 0.861 49 R HN 0.342 nan 8.270 nan 0.000 0.440 50 I N 0.319 120.909 120.570 0.032 0.000 2.286 50 I HA -0.175 4.000 4.170 0.009 0.000 0.245 50 I C 2.481 178.720 176.117 0.203 0.000 1.104 50 I CA 1.663 62.997 61.300 0.056 0.000 1.397 50 I CB -1.517 36.502 38.000 0.033 0.000 1.072 50 I HN 0.264 nan 8.210 nan 0.000 0.417 51 T N -2.111 112.536 114.554 0.155 0.000 2.995 51 T HA -0.092 4.263 4.350 0.009 0.000 0.269 51 T C 1.383 176.134 174.700 0.084 0.000 1.091 51 T CA 0.755 62.936 62.100 0.135 0.000 1.128 51 T CB -0.332 68.572 68.868 0.058 0.000 0.891 51 T HN 0.147 nan 8.240 nan 0.000 0.492 52 D N 1.709 122.150 120.400 0.069 0.000 2.265 52 D HA -0.075 4.570 4.640 0.009 0.000 0.208 52 D C 2.029 178.370 176.300 0.068 0.000 0.977 52 D CA 0.712 54.740 54.000 0.047 0.000 0.871 52 D CB -0.107 40.712 40.800 0.031 0.000 0.925 52 D HN 0.432 nan 8.370 nan 0.000 0.485 53 R N -0.030 120.551 120.500 0.134 0.000 2.310 53 R HA 0.083 4.428 4.340 0.009 0.000 0.202 53 R C 0.540 176.962 176.300 0.204 0.000 0.933 53 R CA -0.320 55.884 56.100 0.173 0.000 1.054 53 R CB -0.280 30.131 30.300 0.185 0.000 0.985 53 R HN 0.128 nan 8.270 nan 0.000 0.489 54 L N 3.374 124.649 121.223 0.087 0.000 2.467 54 L HA 0.116 4.461 4.340 0.009 0.000 0.270 54 L C -1.031 175.813 176.870 -0.044 0.000 1.205 54 L CA -1.677 53.103 54.840 -0.100 0.000 0.828 54 L CB 0.377 42.316 42.059 -0.199 0.000 1.101 54 L HN -0.038 nan 8.230 nan 0.000 0.479 55 P HA 0.066 nan 4.420 nan 0.000 0.237 55 P C -0.435 176.848 177.300 -0.028 0.000 1.178 55 P CA 0.491 63.574 63.100 -0.028 0.000 0.766 55 P CB 0.524 32.207 31.700 -0.027 0.000 0.876 56 A N -0.594 122.201 122.820 -0.042 0.000 2.539 56 A HA 0.533 4.859 4.320 0.009 0.000 0.296 56 A C -0.666 176.897 177.584 -0.034 0.000 1.073 56 A CA -0.804 51.213 52.037 -0.032 0.000 0.700 56 A CB 1.196 20.176 19.000 -0.033 0.000 1.296 56 A HN -0.200 nan 8.150 nan 0.000 0.405 57 K N 0.090 120.476 120.400 -0.023 0.000 2.485 57 K HA 0.443 4.768 4.320 0.009 0.000 0.277 57 K C -0.098 176.486 176.600 -0.027 0.000 0.990 57 K CA 1.091 57.366 56.287 -0.021 0.000 0.994 57 K CB 0.613 33.104 32.500 -0.015 0.000 0.906 57 K HN 1.051 nan 8.250 nan 0.000 0.488 58 A N 4.565 127.369 122.820 -0.027 0.000 2.488 58 A HA 0.470 4.795 4.320 0.009 0.000 0.295 58 A C -2.736 174.835 177.584 -0.022 0.000 1.045 58 A CA -1.509 50.511 52.037 -0.028 0.000 0.703 58 A CB 0.980 19.956 19.000 -0.040 0.000 1.271 58 A HN 0.475 nan 8.150 nan 0.000 0.400 59 P HA 0.469 nan 4.420 nan 0.000 0.275 59 P C -0.914 176.375 177.300 -0.019 0.000 1.228 59 P CA -0.277 62.812 63.100 -0.018 0.000 0.786 59 P CB 0.693 32.382 31.700 -0.018 0.000 0.927 60 L N 3.397 124.609 121.223 -0.018 0.000 2.342 60 L HA 0.399 4.744 4.340 0.009 0.000 0.276 60 L C -1.239 175.616 176.870 -0.025 0.000 0.997 60 L CA -0.281 54.548 54.840 -0.017 0.000 0.838 60 L CB 0.393 42.444 42.059 -0.012 0.000 1.224 60 L HN 0.197 nan 8.230 nan 0.000 0.416 61 L N 3.298 124.504 121.223 -0.027 0.000 2.334 61 L HA 0.540 4.885 4.340 0.009 0.000 0.275 61 L C 0.243 177.084 176.870 -0.047 0.000 1.036 61 L CA -0.692 54.122 54.840 -0.042 0.000 0.807 61 L CB 1.598 43.634 42.059 -0.038 0.000 1.231 61 L HN 0.600 nan 8.230 nan 0.000 0.438 62 E N 2.190 122.336 120.200 -0.090 0.000 2.313 62 E HA 0.375 4.730 4.350 0.009 0.000 0.276 62 E C -1.417 175.130 176.600 -0.088 0.000 1.031 62 E CA -0.621 55.720 56.400 -0.098 0.000 0.857 62 E CB 1.276 30.870 29.700 -0.176 0.000 1.040 62 E HN 0.353 nan 8.360 nan 0.000 0.408 63 L N 5.307 126.573 121.223 0.071 0.000 2.573 63 L HA 0.258 4.603 4.340 0.009 0.000 0.260 63 L C -1.576 175.485 176.870 0.317 0.000 0.997 63 L CA -0.514 54.437 54.840 0.185 0.000 0.890 63 L CB 1.568 43.683 42.059 0.094 0.000 1.179 63 L HN 0.471 nan 8.230 nan 0.000 0.439 64 D N 3.471 124.195 120.400 0.540 0.000 2.365 64 D HA 0.096 4.742 4.640 0.009 0.000 0.237 64 D C 1.145 177.474 176.300 0.048 0.000 1.190 64 D CA 0.071 54.254 54.000 0.305 0.000 0.867 64 D CB 1.560 42.517 40.800 0.263 0.000 1.050 64 D HN 0.370 nan 8.370 nan 0.000 0.491 65 V N 4.125 123.999 119.914 -0.067 0.000 2.660 65 V HA -0.228 3.897 4.120 0.009 0.000 0.257 65 V C 2.003 178.017 176.094 -0.134 0.000 1.088 65 V CA 1.774 64.032 62.300 -0.069 0.000 1.106 65 V CB -0.293 31.481 31.823 -0.082 0.000 0.686 65 V HN 0.646 nan 8.190 nan 0.000 0.481 66 Q N -0.694 118.940 119.800 -0.277 0.000 2.360 66 Q HA 0.081 4.426 4.340 0.009 0.000 0.202 66 Q C 0.718 176.608 176.000 -0.184 0.000 0.915 66 Q CA -0.049 55.514 55.803 -0.400 0.000 0.943 66 Q CB 0.059 28.507 28.738 -0.484 0.000 1.064 66 Q HN 0.705 nan 8.270 nan 0.000 0.511 67 N N 1.192 119.789 118.700 -0.171 0.000 2.437 67 N HA 0.003 4.749 4.740 0.009 0.000 0.259 67 N C 0.966 176.407 175.510 -0.115 0.000 0.983 67 N CA -0.104 52.808 53.050 -0.230 0.000 0.937 67 N CB 0.853 38.974 38.487 -0.610 0.000 1.122 67 N HN 0.115 nan 8.380 nan 0.000 0.499 68 E N 3.066 123.240 120.200 -0.043 0.000 2.150 68 E HA -0.244 4.112 4.350 0.009 0.000 0.193 68 E C 0.502 177.123 176.600 0.035 0.000 0.985 68 E CA 1.154 57.567 56.400 0.023 0.000 0.814 68 E CB -0.036 29.687 29.700 0.039 0.000 0.752 68 E HN 0.700 nan 8.360 nan 0.000 0.466 69 E N 0.839 121.052 120.200 0.020 0.000 2.051 69 E HA -0.196 4.159 4.350 0.009 0.000 0.192 69 E C 2.120 178.825 176.600 0.175 0.000 0.991 69 E CA 1.448 57.898 56.400 0.083 0.000 0.799 69 E CB -0.377 29.378 29.700 0.091 0.000 0.748 69 E HN 0.589 nan 8.360 nan 0.000 0.449 70 H N 0.634 119.719 119.070 0.026 0.000 2.352 70 H HA -0.128 4.434 4.556 0.009 0.000 0.299 70 H C 2.386 177.727 175.328 0.022 0.000 1.097 70 H CA 0.846 56.909 56.048 0.024 0.000 1.311 70 H CB -0.071 29.710 29.762 0.031 0.000 1.377 70 H HN 0.089 nan 8.280 nan 0.000 0.504 71 L N 0.340 121.655 121.223 0.153 0.000 2.093 71 L HA -0.138 4.208 4.340 0.009 0.000 0.208 71 L C 2.959 179.868 176.870 0.065 0.000 1.085 71 L CA 0.687 55.580 54.840 0.089 0.000 0.755 71 L CB -0.385 41.721 42.059 0.078 0.000 0.904 71 L HN 0.297 nan 8.230 nan 0.000 0.435 72 A N 0.239 123.100 122.820 0.068 0.000 1.883 72 A HA -0.236 4.090 4.320 0.009 0.000 0.217 72 A C 2.475 180.086 177.584 0.044 0.000 1.186 72 A CA 2.223 54.291 52.037 0.051 0.000 0.624 72 A CB -0.774 18.256 19.000 0.051 0.000 0.822 72 A HN 0.513 nan 8.150 nan 0.000 0.444 73 S N -0.671 115.061 115.700 0.054 0.000 2.522 73 S HA 0.107 4.583 4.470 0.009 0.000 0.227 73 S C 1.778 176.390 174.600 0.020 0.000 0.986 73 S CA 0.658 58.878 58.200 0.034 0.000 0.929 73 S CB -0.418 62.802 63.200 0.034 0.000 0.769 73 S HN 0.435 nan 8.310 nan 0.000 0.529 74 L N 1.321 122.560 121.223 0.027 0.000 1.970 74 L HA -0.132 4.214 4.340 0.009 0.000 0.212 74 L C 2.996 179.866 176.870 0.000 0.000 1.071 74 L CA 1.930 56.777 54.840 0.013 0.000 0.751 74 L CB -1.152 40.919 42.059 0.020 0.000 0.889 74 L HN 0.495 nan 8.230 nan 0.000 0.432 75 A N -0.274 122.546 122.820 0.000 0.000 1.917 75 A HA -0.198 4.128 4.320 0.009 0.000 0.219 75 A C 2.266 179.848 177.584 -0.003 0.000 1.182 75 A CA 1.919 53.952 52.037 -0.005 0.000 0.633 75 A CB -1.306 17.691 19.000 -0.004 0.000 0.819 75 A HN 0.561 nan 8.150 nan 0.000 0.448 76 G N -0.826 107.975 108.800 0.001 0.000 2.404 76 G HA2 -0.197 3.769 3.960 0.009 0.000 0.215 76 G HA3 -0.197 3.769 3.960 0.009 0.000 0.215 76 G C 1.739 176.636 174.900 -0.004 0.000 1.174 76 G CA 0.786 45.886 45.100 0.001 0.000 0.780 76 G HN 0.561 nan 8.290 nan 0.000 0.537 77 R N -0.176 120.319 120.500 -0.007 0.000 2.105 77 R HA -0.039 4.306 4.340 0.009 0.000 0.239 77 R C 2.610 178.901 176.300 -0.014 0.000 1.135 77 R CA 1.078 57.170 56.100 -0.014 0.000 0.967 77 R CB -0.516 29.770 30.300 -0.023 0.000 0.861 77 R HN 0.307 nan 8.270 nan 0.000 0.442 78 V N 0.898 120.804 119.914 -0.012 0.000 2.307 78 V HA -0.251 3.875 4.120 0.009 0.000 0.245 78 V C 2.471 178.559 176.094 -0.011 0.000 1.045 78 V CA 2.402 64.694 62.300 -0.013 0.000 1.024 78 V CB -0.721 31.094 31.823 -0.014 0.000 0.651 78 V HN 0.536 nan 8.190 nan 0.000 0.449 79 T N -1.866 112.684 114.554 -0.008 0.000 2.746 79 T HA -0.231 4.125 4.350 0.009 0.000 0.267 79 T C 1.714 176.410 174.700 -0.005 0.000 1.039 79 T CA 1.493 63.590 62.100 -0.005 0.000 1.142 79 T CB -0.425 68.442 68.868 -0.002 0.000 0.866 79 T HN 0.508 nan 8.240 nan 0.000 0.444 80 E N 1.469 121.665 120.200 -0.006 0.000 2.086 80 E HA -0.218 4.138 4.350 0.009 0.000 0.200 80 E C 2.520 179.115 176.600 -0.009 0.000 1.012 80 E CA 1.460 57.856 56.400 -0.007 0.000 0.812 80 E CB -0.335 29.359 29.700 -0.009 0.000 0.743 80 E HN 0.674 nan 8.360 nan 0.000 0.453 81 A N 1.021 123.835 122.820 -0.011 0.000 1.970 81 A HA -0.082 4.243 4.320 0.009 0.000 0.216 81 A C 2.098 179.676 177.584 -0.010 0.000 1.170 81 A CA 1.015 53.045 52.037 -0.012 0.000 0.645 81 A CB -0.455 18.536 19.000 -0.014 0.000 0.816 81 A HN 0.417 nan 8.150 nan 0.000 0.447 82 I N -4.190 116.374 120.570 -0.009 0.000 3.883 82 I HA 0.491 4.667 4.170 0.009 0.000 0.326 82 I C 0.791 176.905 176.117 -0.005 0.000 1.283 82 I CA 0.294 61.590 61.300 -0.007 0.000 1.161 82 I CB -0.388 37.608 38.000 -0.007 0.000 1.012 82 I HN 0.352 nan 8.210 nan 0.000 0.421 83 G N 1.917 110.715 108.800 -0.005 0.000 2.879 83 G HA2 0.073 4.038 3.960 0.009 0.000 0.686 83 G HA3 0.073 4.038 3.960 0.009 0.000 0.686 83 G C -0.101 174.798 174.900 -0.001 0.000 1.115 83 G CA -0.507 44.591 45.100 -0.003 0.000 0.770 83 G HN 0.850 nan 8.290 nan 0.000 0.601 84 A N 0.994 123.814 122.820 -0.001 0.000 2.520 84 A HA 0.709 5.034 4.320 0.009 0.000 0.235 84 A C 2.111 179.696 177.584 0.002 0.000 1.065 84 A CA 2.118 54.156 52.037 0.001 0.000 0.764 84 A CB 0.134 19.135 19.000 0.002 0.000 1.002 84 A HN 2.997 nan 8.150 nan 0.000 0.502 85 G N 1.442 110.245 108.800 0.004 0.000 2.179 85 G HA2 -0.261 3.705 3.960 0.009 0.000 0.260 85 G HA3 -0.261 3.705 3.960 0.009 0.000 0.260 85 G C 0.013 174.915 174.900 0.005 0.000 0.977 85 G CA 0.577 45.680 45.100 0.005 0.000 0.641 85 G HN 1.006 nan 8.290 nan 0.000 0.533 86 N N -0.208 118.494 118.700 0.003 0.000 2.370 86 N HA 0.655 5.401 4.740 0.009 0.000 0.303 86 N C -0.337 175.174 175.510 0.003 0.000 1.103 86 N CA -0.705 52.346 53.050 0.002 0.000 0.848 86 N CB 1.417 39.904 38.487 0.000 0.000 1.235 86 N HN 0.143 nan 8.380 nan 0.000 0.496 87 K N 0.938 121.340 120.400 0.003 0.000 2.400 87 K HA 0.500 4.825 4.320 0.009 0.000 0.246 87 K C -0.988 175.610 176.600 -0.003 0.000 0.995 87 K CA -0.780 55.508 56.287 0.001 0.000 0.840 87 K CB 1.917 34.422 32.500 0.009 0.000 1.293 87 K HN 0.235 nan 8.250 nan 0.000 0.445 88 L N 1.463 122.680 121.223 -0.010 0.000 2.395 88 L HA 0.131 4.476 4.340 0.009 0.000 0.269 88 L C 0.688 177.552 176.870 -0.011 0.000 1.133 88 L CA 0.022 54.854 54.840 -0.013 0.000 0.812 88 L CB 0.516 42.561 42.059 -0.023 0.000 1.125 88 L HN 0.655 nan 8.230 nan 0.000 0.452 89 D N 1.259 121.656 120.400 -0.006 0.000 2.389 89 D HA 0.169 4.815 4.640 0.009 0.000 0.206 89 D C 0.572 176.870 176.300 -0.003 0.000 1.055 89 D CA 0.369 54.368 54.000 -0.003 0.000 0.856 89 D CB 1.285 42.086 40.800 0.002 0.000 0.957 89 D HN 0.673 nan 8.370 nan 0.000 0.509 90 G N 0.171 108.968 108.800 -0.005 0.000 2.733 90 G HA2 0.499 4.464 3.960 0.009 0.000 0.297 90 G HA3 0.499 4.464 3.960 0.009 0.000 0.297 90 G C -1.486 173.412 174.900 -0.003 0.000 1.422 90 G CA -0.339 44.762 45.100 0.002 0.000 0.942 90 G HN -0.071 nan 8.290 nan 0.000 0.510 91 V N 0.888 120.804 119.914 0.003 0.000 2.668 91 V HA 0.531 4.657 4.120 0.009 0.000 0.304 91 V C -0.523 175.601 176.094 0.049 0.000 1.071 91 V CA -0.733 61.570 62.300 0.006 0.000 0.894 91 V CB 1.897 33.700 31.823 -0.033 0.000 1.008 91 V HN 0.681 nan 8.190 nan 0.000 0.425 92 V N 3.984 123.936 119.914 0.063 0.000 2.357 92 V HA 0.388 4.514 4.120 0.009 0.000 0.284 92 V C -0.128 176.050 176.094 0.139 0.000 1.018 92 V CA -0.594 61.770 62.300 0.108 0.000 0.841 92 V CB 1.341 33.211 31.823 0.078 0.000 0.991 92 V HN 0.895 nan 8.190 nan 0.000 0.437 93 H N 4.010 123.155 119.070 0.125 0.000 2.820 93 H HA 0.339 4.900 4.556 0.008 0.000 0.278 93 H C -0.088 175.326 175.328 0.142 0.000 1.142 93 H CA 0.123 56.263 56.048 0.154 0.000 1.346 93 H CB 1.364 31.306 29.762 0.301 0.000 1.438 93 H HN 0.630 nan 8.280 nan 0.000 0.473 94 S N 6.897 122.596 115.700 -0.002 0.000 2.272 94 S HA 0.262 4.738 4.470 0.009 0.000 0.207 94 S C -0.234 174.350 174.600 -0.026 0.000 1.336 94 S CA -0.746 57.487 58.200 0.055 0.000 1.259 94 S CB -0.959 62.285 63.200 0.074 0.000 1.130 94 S HN 0.669 nan 8.310 nan 0.000 0.444 95 I N -0.609 119.876 120.570 -0.142 0.000 2.608 95 I HA 0.997 5.173 4.170 0.009 0.000 0.295 95 I C -0.389 175.766 176.117 0.063 0.000 1.049 95 I CA -0.544 60.685 61.300 -0.119 0.000 1.063 95 I CB 1.954 39.784 38.000 -0.283 0.000 1.248 95 I HN 0.295 nan 8.210 nan 0.000 0.424 96 G N 5.202 114.057 108.800 0.091 0.000 2.755 96 G HA2 0.613 4.578 3.960 0.009 0.000 0.297 96 G HA3 0.613 4.578 3.960 0.009 0.000 0.297 96 G C -2.315 172.709 174.900 0.206 0.000 1.441 96 G CA -0.481 44.709 45.100 0.151 0.000 0.964 96 G HN 0.686 nan 8.290 nan 0.000 0.540 97 F N 1.637 121.586 119.950 -0.002 0.000 2.619 97 F HA 0.881 5.413 4.527 0.008 0.000 0.308 97 F C -1.136 174.655 175.800 -0.016 0.000 1.097 97 F CA -1.324 56.663 58.000 -0.022 0.000 0.953 97 F CB 2.713 41.672 39.000 -0.068 0.000 1.287 97 F HN 0.612 nan 8.300 nan 0.000 0.446 98 M N 6.986 125.997 119.600 -0.983 0.000 2.284 98 M HA 0.532 5.017 4.480 0.009 0.000 0.281 98 M C -2.910 172.750 176.300 -1.067 0.000 1.083 98 M CA -1.936 52.878 55.300 -0.809 0.000 0.965 98 M CB 1.999 34.382 32.600 -0.362 0.000 1.717 98 M HN 0.237 nan 8.290 nan 0.000 0.479 99 P HA 0.115 nan 4.420 nan 0.000 0.267 99 P C -0.196 176.963 177.300 -0.235 0.000 1.201 99 P CA 0.092 62.953 63.100 -0.398 0.000 0.775 99 P CB 0.550 32.153 31.700 -0.162 0.000 0.854 100 Q N 0.755 120.484 119.800 -0.120 0.000 2.096 100 Q HA -0.207 4.139 4.340 0.009 0.000 0.208 100 Q C 2.031 178.011 176.000 -0.034 0.000 0.993 100 Q CA 2.357 58.128 55.803 -0.053 0.000 0.862 100 Q CB -1.782 26.952 28.738 -0.007 0.000 0.915 100 Q HN 0.477 nan 8.270 nan 0.000 0.416 101 T N -0.368 114.162 114.554 -0.040 0.000 2.755 101 T HA -0.222 4.133 4.350 0.009 0.000 0.266 101 T C 1.391 176.078 174.700 -0.021 0.000 1.041 101 T CA 1.563 63.641 62.100 -0.037 0.000 1.147 101 T CB -0.561 68.264 68.868 -0.072 0.000 0.847 101 T HN 0.619 nan 8.240 nan 0.000 0.478 102 G N -0.649 108.127 108.800 -0.041 0.000 3.337 102 G HA2 0.507 4.473 3.960 0.009 0.000 0.246 102 G HA3 0.507 4.473 3.960 0.009 0.000 0.246 102 G C 0.128 175.129 174.900 0.168 0.000 1.131 102 G CA -0.266 44.870 45.100 0.059 0.000 0.773 102 G HN 0.372 nan 8.290 nan 0.000 0.544 103 M N -1.327 118.322 119.600 0.082 0.000 2.618 103 M HA 0.521 5.006 4.480 0.009 0.000 0.281 103 M C 0.837 177.180 176.300 0.073 0.000 1.267 103 M CA 0.018 55.357 55.300 0.066 0.000 0.845 103 M CB 2.244 34.838 32.600 -0.009 0.000 1.732 103 M HN 0.312 nan 8.290 nan 0.000 0.461 104 G N 1.057 109.906 108.800 0.081 0.000 2.543 104 G HA2 -0.300 3.665 3.960 0.009 0.000 0.286 104 G HA3 -0.300 3.665 3.960 0.009 0.000 0.286 104 G C 0.242 175.184 174.900 0.070 0.000 1.153 104 G CA 0.669 45.812 45.100 0.072 0.000 0.968 104 G HN 0.624 nan 8.290 nan 0.000 0.544 105 I N 3.168 123.772 120.570 0.058 0.000 3.030 105 I HA 0.193 4.369 4.170 0.009 0.000 0.270 105 I C 1.058 177.210 176.117 0.058 0.000 1.211 105 I CA -0.358 60.973 61.300 0.052 0.000 1.479 105 I CB -0.405 37.621 38.000 0.042 0.000 1.105 105 I HN 0.408 nan 8.210 nan 0.000 0.447 106 N N 3.330 122.068 118.700 0.064 0.000 2.411 106 N HA 0.042 4.787 4.740 0.009 0.000 0.265 106 N C -2.287 173.284 175.510 0.103 0.000 1.266 106 N CA -0.705 52.389 53.050 0.073 0.000 0.889 106 N CB -0.227 38.298 38.487 0.063 0.000 1.069 106 N HN 0.066 nan 8.380 nan 0.000 0.476 107 P HA -0.045 nan 4.420 nan 0.000 0.265 107 P C 0.784 178.191 177.300 0.178 0.000 1.193 107 P CA -0.197 62.974 63.100 0.119 0.000 0.765 107 P CB 0.350 32.122 31.700 0.121 0.000 0.823 108 F N 3.313 123.251 119.950 -0.020 0.000 2.120 108 F HA -0.227 4.308 4.527 0.012 0.000 0.300 108 F C 1.611 177.610 175.800 0.332 0.000 1.095 108 F CA 1.701 59.716 58.000 0.025 0.000 1.249 108 F CB -0.445 38.360 39.000 -0.325 0.000 0.995 108 F HN 0.162 nan 8.300 nan 0.000 0.480 109 F N 0.502 120.597 119.950 0.242 0.000 2.546 109 F HA -0.079 4.450 4.527 0.004 0.000 0.298 109 F C 1.878 177.720 175.800 0.070 0.000 1.120 109 F CA 0.854 58.945 58.000 0.151 0.000 1.456 109 F CB -0.973 38.125 39.000 0.163 0.000 1.088 109 F HN 0.019 nan 8.300 nan 0.000 0.572 110 D N -0.314 120.221 120.400 0.226 0.000 2.349 110 D HA 0.159 4.804 4.640 0.009 0.000 0.214 110 D C 0.938 177.247 176.300 0.015 0.000 1.063 110 D CA 0.194 54.260 54.000 0.110 0.000 0.847 110 D CB -0.124 40.738 40.800 0.103 0.000 0.933 110 D HN 0.028 nan 8.370 nan 0.000 0.513 111 A N 2.811 125.606 122.820 -0.041 0.000 2.438 111 A HA 0.329 4.655 4.320 0.009 0.000 0.280 111 A C -2.016 175.400 177.584 -0.280 0.000 1.160 111 A CA -0.871 51.032 52.037 -0.223 0.000 0.821 111 A CB -0.058 18.650 19.000 -0.486 0.000 1.101 111 A HN -0.043 nan 8.150 nan 0.000 0.515 112 P HA 0.006 nan 4.420 nan 0.000 0.274 112 P C 0.223 177.396 177.300 -0.212 0.000 1.237 112 P CA -0.158 62.852 63.100 -0.150 0.000 0.793 112 P CB 0.499 32.145 31.700 -0.090 0.000 0.977 113 Y N 1.974 122.119 120.300 -0.258 0.000 2.403 113 Y HA -0.127 4.426 4.550 0.005 0.000 0.291 113 Y C 2.395 178.171 175.900 -0.206 0.000 1.143 113 Y CA 1.751 59.684 58.100 -0.277 0.000 1.257 113 Y CB -0.972 37.370 38.460 -0.197 0.000 0.984 113 Y HN 0.449 nan 8.280 nan 0.000 0.550 114 A N -0.080 122.588 122.820 -0.253 0.000 1.902 114 A HA -0.181 4.145 4.320 0.009 0.000 0.217 114 A C 1.951 179.367 177.584 -0.280 0.000 1.181 114 A CA 2.021 53.911 52.037 -0.246 0.000 0.623 114 A CB -0.666 18.267 19.000 -0.112 0.000 0.818 114 A HN 0.459 nan 8.150 nan 0.000 0.443 115 D N -0.428 119.817 120.400 -0.259 0.000 2.123 115 D HA -0.065 4.581 4.640 0.009 0.000 0.200 115 D C 2.109 178.223 176.300 -0.310 0.000 0.976 115 D CA 1.318 55.181 54.000 -0.228 0.000 0.831 115 D CB -0.472 40.203 40.800 -0.210 0.000 0.974 115 D HN 0.202 nan 8.370 nan 0.000 0.469 116 V N 0.608 120.238 119.914 -0.473 0.000 2.295 116 V HA -0.229 3.896 4.120 0.009 0.000 0.246 116 V C 2.585 178.425 176.094 -0.423 0.000 1.049 116 V CA 1.786 63.792 62.300 -0.489 0.000 1.024 116 V CB -0.676 30.720 31.823 -0.712 0.000 0.648 116 V HN 0.179 nan 8.190 nan 0.000 0.447 117 S N -0.490 114.766 115.700 -0.740 0.000 2.368 117 S HA -0.345 4.130 4.470 0.009 0.000 0.226 117 S C 2.188 176.662 174.600 -0.210 0.000 1.044 117 S CA 2.478 60.318 58.200 -0.600 0.000 1.062 117 S CB -0.382 62.337 63.200 -0.801 0.000 0.931 117 S HN 0.614 nan 8.310 nan 0.000 0.440 118 K N 0.116 120.430 120.400 -0.143 0.000 2.097 118 K HA -0.090 4.235 4.320 0.009 0.000 0.206 118 K C 2.138 178.802 176.600 0.106 0.000 1.049 118 K CA 1.448 57.756 56.287 0.035 0.000 0.933 118 K CB -0.874 31.659 32.500 0.055 0.000 0.717 118 K HN 0.447 nan 8.250 nan 0.000 0.442 119 G N 1.774 110.582 108.800 0.013 0.000 2.459 119 G HA2 -0.245 3.721 3.960 0.009 0.000 0.217 119 G HA3 -0.245 3.721 3.960 0.009 0.000 0.217 119 G C 1.534 176.481 174.900 0.080 0.000 1.183 119 G CA 1.093 46.199 45.100 0.010 0.000 0.776 119 G HN 0.308 nan 8.290 nan 0.000 0.552 120 I N -0.070 120.537 120.570 0.062 0.000 2.493 120 I HA -0.140 4.036 4.170 0.009 0.000 0.254 120 I C 2.520 178.750 176.117 0.188 0.000 1.160 120 I CA 0.820 62.190 61.300 0.115 0.000 1.445 120 I CB -0.326 37.730 38.000 0.093 0.000 1.086 120 I HN 0.169 nan 8.210 nan 0.000 0.433 121 H N 1.757 120.859 119.070 0.053 0.000 2.270 121 H HA -0.109 4.452 4.556 0.008 0.000 0.299 121 H C 2.226 177.648 175.328 0.158 0.000 1.077 121 H CA 1.957 58.051 56.048 0.078 0.000 1.294 121 H CB -0.198 29.559 29.762 -0.008 0.000 1.371 121 H HN 0.230 nan 8.280 nan 0.000 0.491 122 I N -0.367 120.356 120.570 0.256 0.000 2.252 122 I HA -0.202 3.973 4.170 0.009 0.000 0.245 122 I C 2.543 178.799 176.117 0.232 0.000 1.102 122 I CA 1.246 62.631 61.300 0.141 0.000 1.385 122 I CB -0.192 37.843 38.000 0.058 0.000 1.064 122 I HN 0.124 nan 8.210 nan 0.000 0.414 123 S N 0.221 116.056 115.700 0.225 0.000 2.388 123 S HA 0.082 4.557 4.470 0.009 0.000 0.223 123 S C 1.945 176.678 174.600 0.221 0.000 1.034 123 S CA 1.123 59.459 58.200 0.226 0.000 0.963 123 S CB 0.073 63.367 63.200 0.157 0.000 0.827 123 S HN 0.513 nan 8.310 nan 0.000 0.481 124 A N -0.272 122.670 122.820 0.204 0.000 1.969 124 A HA 0.302 4.627 4.320 0.009 0.000 0.205 124 A C 1.783 179.486 177.584 0.198 0.000 1.364 124 A CA 0.133 52.267 52.037 0.162 0.000 0.756 124 A CB -0.978 18.112 19.000 0.150 0.000 0.988 124 A HN 0.435 nan 8.150 nan 0.000 0.490 125 Y N 2.195 122.573 120.300 0.130 0.000 2.181 125 Y HA -0.248 4.308 4.550 0.010 0.000 0.288 125 Y C 2.828 178.820 175.900 0.154 0.000 1.146 125 Y CA 2.329 60.497 58.100 0.113 0.000 1.164 125 Y CB -0.099 38.393 38.460 0.054 0.000 0.982 125 Y HN 0.421 nan 8.280 nan 0.000 0.515 126 S N -0.857 115.027 115.700 0.306 0.000 2.419 126 S HA -0.316 4.160 4.470 0.009 0.000 0.235 126 S C 1.906 176.569 174.600 0.104 0.000 1.019 126 S CA 1.250 59.594 58.200 0.240 0.000 0.982 126 S CB -1.328 62.079 63.200 0.345 0.000 0.789 126 S HN 0.673 nan 8.310 nan 0.000 0.490 127 Y N 2.612 122.806 120.300 -0.177 0.000 2.097 127 Y HA -0.060 4.495 4.550 0.009 0.000 0.282 127 Y C 2.703 178.475 175.900 -0.212 0.000 1.152 127 Y CA 1.278 59.134 58.100 -0.407 0.000 1.136 127 Y CB -1.029 37.129 38.460 -0.503 0.000 0.975 127 Y HN 0.348 nan 8.280 nan 0.000 0.498 128 A N -0.578 122.142 122.820 -0.167 0.000 1.933 128 A HA -0.195 4.131 4.320 0.009 0.000 0.218 128 A C 2.411 179.813 177.584 -0.303 0.000 1.175 128 A CA 2.205 54.093 52.037 -0.248 0.000 0.628 128 A CB -1.259 17.585 19.000 -0.259 0.000 0.814 128 A HN 0.595 nan 8.150 nan 0.000 0.444 129 S N -0.862 114.636 115.700 -0.337 0.000 2.436 129 S HA -0.038 4.437 4.470 0.009 0.000 0.228 129 S C 1.980 176.515 174.600 -0.110 0.000 1.014 129 S CA 1.270 59.347 58.200 -0.205 0.000 0.950 129 S CB -0.492 62.635 63.200 -0.122 0.000 0.784 129 S HN 0.487 nan 8.310 nan 0.000 0.504 130 M N 1.464 120.999 119.600 -0.109 0.000 2.132 130 M HA 0.023 4.509 4.480 0.009 0.000 0.263 130 M C 2.727 178.922 176.300 -0.174 0.000 1.065 130 M CA 1.510 56.754 55.300 -0.094 0.000 1.122 130 M CB -0.703 31.880 32.600 -0.028 0.000 1.365 130 M HN 0.576 nan 8.290 nan 0.000 0.411 131 A N 0.481 123.134 122.820 -0.279 0.000 1.898 131 A HA -0.197 4.128 4.320 0.009 0.000 0.216 131 A C 2.148 179.607 177.584 -0.209 0.000 1.181 131 A CA 1.876 53.742 52.037 -0.285 0.000 0.620 131 A CB -0.662 18.132 19.000 -0.343 0.000 0.819 131 A HN 0.459 nan 8.150 nan 0.000 0.442 132 K N -0.105 120.199 120.400 -0.161 0.000 2.032 132 K HA -0.135 4.190 4.320 0.009 0.000 0.209 132 K C 2.088 178.639 176.600 -0.082 0.000 1.048 132 K CA 1.436 57.662 56.287 -0.102 0.000 0.927 132 K CB -0.362 32.094 32.500 -0.074 0.000 0.712 132 K HN 0.340 nan 8.250 nan 0.000 0.441 133 A N 0.791 123.566 122.820 -0.075 0.000 1.969 133 A HA -0.053 4.273 4.320 0.009 0.000 0.218 133 A C 1.982 179.526 177.584 -0.067 0.000 1.169 133 A CA 1.226 53.234 52.037 -0.047 0.000 0.635 133 A CB -0.192 18.793 19.000 -0.025 0.000 0.810 133 A HN 0.360 nan 8.150 nan 0.000 0.445 134 L N -1.732 119.425 121.223 -0.111 0.000 2.609 134 L HA 0.201 4.546 4.340 0.009 0.000 0.230 134 L C 2.123 178.881 176.870 -0.186 0.000 1.064 134 L CA -0.005 54.764 54.840 -0.119 0.000 0.873 134 L CB -0.201 41.794 42.059 -0.107 0.000 1.139 134 L HN 0.245 nan 8.230 nan 0.000 0.490 135 L N 0.895 121.935 121.223 -0.306 0.000 2.089 135 L HA -0.207 4.138 4.340 0.009 0.000 0.213 135 L C -0.398 176.167 176.870 -0.508 0.000 1.079 135 L CA 1.767 56.243 54.840 -0.606 0.000 0.758 135 L CB -1.397 40.067 42.059 -0.992 0.000 0.891 135 L HN 0.210 nan 8.230 nan 0.000 0.433 136 P HA -0.155 nan 4.420 nan 0.000 0.220 136 P C 0.791 178.114 177.300 0.039 0.000 1.144 136 P CA 1.341 64.470 63.100 0.049 0.000 0.800 136 P CB -0.059 31.666 31.700 0.041 0.000 0.772 137 I N -7.074 113.480 120.570 -0.026 0.000 3.326 137 I HA 0.369 4.544 4.170 0.009 0.000 0.336 137 I C -0.138 175.964 176.117 -0.024 0.000 1.543 137 I CA -0.317 60.978 61.300 -0.008 0.000 1.013 137 I CB -0.160 37.834 38.000 -0.011 0.000 1.468 137 I HN -0.292 nan 8.210 nan 0.000 0.515 138 M N 1.252 120.831 119.600 -0.035 0.000 2.436 138 M HA 0.455 4.940 4.480 0.009 0.000 0.331 138 M C -0.401 175.917 176.300 0.029 0.000 1.135 138 M CA -0.543 54.740 55.300 -0.027 0.000 0.987 138 M CB 1.539 34.089 32.600 -0.084 0.000 1.687 138 M HN 0.133 nan 8.290 nan 0.000 0.445 139 N N 2.505 121.219 118.700 0.022 0.000 2.508 139 N HA 0.319 5.064 4.740 0.009 0.000 0.264 139 N C -2.466 173.071 175.510 0.045 0.000 1.216 139 N CA -1.118 51.952 53.050 0.033 0.000 0.943 139 N CB 0.092 38.589 38.487 0.016 0.000 1.113 139 N HN 0.266 nan 8.380 nan 0.000 0.447 140 P HA -0.025 nan 4.420 nan 0.000 0.267 140 P C 0.870 178.182 177.300 0.021 0.000 1.195 140 P CA 0.717 63.844 63.100 0.044 0.000 0.773 140 P CB 0.298 32.014 31.700 0.026 0.000 0.837 141 G N 0.560 109.369 108.800 0.016 0.000 2.189 141 G HA2 -0.221 3.744 3.960 0.009 0.000 0.267 141 G HA3 -0.221 3.744 3.960 0.009 0.000 0.267 141 G C 0.743 175.643 174.900 0.000 0.000 0.975 141 G CA 0.210 45.309 45.100 -0.002 0.000 0.644 141 G HN 0.909 nan 8.290 nan 0.000 0.537 142 G N -0.752 108.054 108.800 0.010 0.000 2.647 142 G HA2 0.518 4.484 3.960 0.009 0.000 0.271 142 G HA3 0.518 4.484 3.960 0.009 0.000 0.271 142 G C 0.159 175.062 174.900 0.007 0.000 1.300 142 G CA 1.003 46.105 45.100 0.004 0.000 0.997 142 G HN 1.497 nan 8.290 nan 0.000 0.533 143 S N -1.223 114.480 115.700 0.005 0.000 2.603 143 S HA 0.492 4.967 4.470 0.009 0.000 0.274 143 S C -0.813 173.798 174.600 0.019 0.000 1.168 143 S CA -0.759 57.452 58.200 0.018 0.000 0.963 143 S CB 0.608 63.826 63.200 0.030 0.000 1.078 143 S HN 0.479 nan 8.310 nan 0.000 0.477 144 I N 4.192 124.779 120.570 0.029 0.000 2.377 144 I HA 0.614 4.789 4.170 0.009 0.000 0.293 144 I C -0.822 175.382 176.117 0.145 0.000 0.987 144 I CA -0.969 60.360 61.300 0.049 0.000 1.185 144 I CB 1.950 39.931 38.000 -0.032 0.000 1.341 144 I HN 0.339 nan 8.210 nan 0.000 0.455 145 V N 4.634 124.658 119.914 0.184 0.000 2.569 145 V HA 0.686 4.811 4.120 0.009 0.000 0.301 145 V C 0.268 176.532 176.094 0.283 0.000 1.044 145 V CA -0.489 61.925 62.300 0.190 0.000 0.874 145 V CB 1.563 33.455 31.823 0.115 0.000 1.002 145 V HN 0.925 nan 8.190 nan 0.000 0.424 146 G N 3.996 112.928 108.800 0.220 0.000 2.568 146 G HA2 0.760 4.726 3.960 0.009 0.000 0.313 146 G HA3 0.760 4.726 3.960 0.009 0.000 0.313 146 G C -0.918 174.016 174.900 0.056 0.000 1.227 146 G CA -0.885 44.316 45.100 0.168 0.000 0.979 146 G HN 0.385 nan 8.290 nan 0.000 0.486 147 M N 1.243 120.907 119.600 0.108 0.000 2.268 147 M HA 0.431 4.916 4.480 0.009 0.000 0.344 147 M C -1.207 175.136 176.300 0.071 0.000 1.106 147 M CA -1.034 54.319 55.300 0.089 0.000 1.010 147 M CB 1.363 34.041 32.600 0.131 0.000 1.649 147 M HN 0.537 nan 8.290 nan 0.000 0.443 148 D N 1.559 121.989 120.400 0.050 0.000 2.419 148 D HA 0.617 5.263 4.640 0.009 0.000 0.234 148 D C -1.935 174.475 176.300 0.184 0.000 1.014 148 D CA -0.265 53.776 54.000 0.069 0.000 0.919 148 D CB 1.892 42.662 40.800 -0.050 0.000 1.366 148 D HN 0.362 nan 8.370 nan 0.000 0.490 149 F N 1.871 121.846 119.950 0.041 0.000 2.553 149 F HA 0.239 4.771 4.527 0.009 0.000 0.335 149 F C -0.537 175.288 175.800 0.042 0.000 1.148 149 F CA -1.123 56.871 58.000 -0.010 0.000 0.963 149 F CB 1.133 40.057 39.000 -0.127 0.000 1.217 149 F HN 0.157 nan 8.300 nan 0.000 0.441 150 D N 8.166 128.376 120.400 -0.317 0.000 2.854 150 D HA -0.033 4.613 4.640 0.009 0.000 0.243 150 D C -1.884 174.327 176.300 -0.149 0.000 1.243 150 D CA -0.527 53.373 54.000 -0.167 0.000 0.883 150 D CB 0.945 41.656 40.800 -0.149 0.000 1.145 150 D HN 0.305 nan 8.370 nan 0.000 0.555 151 P HA 0.042 nan 4.420 nan 0.000 0.272 151 P C 0.830 178.142 177.300 0.021 0.000 1.408 151 P CA -0.067 63.070 63.100 0.062 0.000 0.996 151 P CB 0.108 31.884 31.700 0.127 0.000 1.481 152 S N -0.369 115.326 115.700 -0.009 0.000 2.419 152 S HA -0.049 4.426 4.470 0.009 0.000 0.233 152 S C 1.015 175.592 174.600 -0.037 0.000 1.016 152 S CA 0.452 58.642 58.200 -0.016 0.000 0.974 152 S CB -0.534 62.656 63.200 -0.018 0.000 0.786 152 S HN 0.133 nan 8.310 nan 0.000 0.492 153 R N 0.316 120.783 120.500 -0.054 0.000 2.686 153 R HA 0.736 5.081 4.340 0.009 0.000 0.286 153 R C -0.430 175.838 176.300 -0.052 0.000 0.969 153 R CA -0.234 55.827 56.100 -0.065 0.000 0.898 153 R CB 1.868 32.115 30.300 -0.090 0.000 1.183 153 R HN 0.274 nan 8.270 nan 0.000 0.456 154 A N 3.318 126.097 122.820 -0.068 0.000 2.346 154 A HA 0.665 4.990 4.320 0.009 0.000 0.252 154 A C 0.010 177.566 177.584 -0.047 0.000 1.089 154 A CA -0.144 51.849 52.037 -0.074 0.000 0.797 154 A CB 0.369 19.275 19.000 -0.156 0.000 1.047 154 A HN 0.819 nan 8.150 nan 0.000 0.494 155 M N -0.542 119.049 119.600 -0.016 0.000 2.694 155 M HA 0.531 5.016 4.480 0.009 0.000 0.276 155 M C -3.089 173.239 176.300 0.047 0.000 1.167 155 M CA -1.631 53.687 55.300 0.030 0.000 0.849 155 M CB 1.517 34.176 32.600 0.099 0.000 1.705 155 M HN 0.392 nan 8.290 nan 0.000 0.504 156 P HA 0.345 nan 4.420 nan 0.000 0.270 156 P C 0.560 177.929 177.300 0.115 0.000 1.223 156 P CA 1.011 64.143 63.100 0.053 0.000 0.785 156 P CB 0.960 32.689 31.700 0.047 0.000 0.923 157 A N 0.635 123.517 122.820 0.103 0.000 2.617 157 A HA -0.360 3.966 4.320 0.009 0.000 0.236 157 A C 1.757 179.455 177.584 0.191 0.000 0.514 157 A CA 1.920 54.038 52.037 0.134 0.000 1.126 157 A CB -3.077 15.999 19.000 0.127 0.000 1.393 157 A HN 0.640 nan 8.150 nan 0.000 0.693 158 Y N 0.715 121.063 120.300 0.080 0.000 2.373 158 Y HA -0.074 4.482 4.550 0.010 0.000 0.293 158 Y C 1.590 177.558 175.900 0.113 0.000 1.129 158 Y CA 1.753 59.913 58.100 0.101 0.000 1.226 158 Y CB -0.006 38.557 38.460 0.171 0.000 1.000 158 Y HN 0.729 nan 8.280 nan 0.000 0.549 159 N N -1.208 117.567 118.700 0.125 0.000 1.194 159 N HA -0.388 4.357 4.740 0.009 0.000 0.131 159 N C 0.528 176.081 175.510 0.071 0.000 0.688 159 N CA 2.172 55.280 53.050 0.096 0.000 0.927 159 N CB -1.639 36.981 38.487 0.222 0.000 1.224 159 N HN 0.503 nan 8.380 nan 0.000 0.529 160 W N 0.215 121.609 121.300 0.156 0.000 2.465 160 W HA 0.094 4.759 4.660 0.009 0.000 0.268 160 W C 2.574 179.044 176.519 -0.082 0.000 1.242 160 W CA 0.834 58.221 57.345 0.071 0.000 1.248 160 W CB -0.308 29.122 29.460 -0.051 0.000 1.118 160 W HN 0.407 nan 8.180 nan 0.000 0.587 161 M N 0.364 119.890 119.600 -0.123 0.000 2.159 161 M HA -0.175 4.311 4.480 0.009 0.000 0.263 161 M C 1.953 178.088 176.300 -0.275 0.000 1.063 161 M CA 2.039 57.107 55.300 -0.387 0.000 1.110 161 M CB -0.906 31.151 32.600 -0.905 0.000 1.374 161 M HN -0.157 nan 8.290 nan 0.000 0.411 162 T N -0.701 113.744 114.554 -0.182 0.000 2.759 162 T HA -0.141 4.214 4.350 0.009 0.000 0.269 162 T C 1.836 176.627 174.700 0.152 0.000 1.042 162 T CA 1.737 63.966 62.100 0.216 0.000 1.140 162 T CB -0.799 68.232 68.868 0.270 0.000 0.864 162 T HN 0.271 nan 8.240 nan 0.000 0.455 163 V N 1.826 121.817 119.914 0.128 0.000 2.358 163 V HA -0.144 3.981 4.120 0.009 0.000 0.246 163 V C 2.996 179.204 176.094 0.189 0.000 1.047 163 V CA 1.522 63.929 62.300 0.178 0.000 1.035 163 V CB -1.376 30.625 31.823 0.297 0.000 0.658 163 V HN 0.559 nan 8.190 nan 0.000 0.452 164 A N -0.040 122.887 122.820 0.177 0.000 1.892 164 A HA -0.252 4.073 4.320 0.009 0.000 0.218 164 A C 2.283 179.948 177.584 0.135 0.000 1.188 164 A CA 1.976 54.099 52.037 0.145 0.000 0.631 164 A CB -0.428 18.635 19.000 0.106 0.000 0.822 164 A HN 0.438 nan 8.150 nan 0.000 0.447 165 K N 0.048 120.540 120.400 0.153 0.000 2.103 165 K HA 0.007 4.332 4.320 0.009 0.000 0.204 165 K C 2.314 178.981 176.600 0.112 0.000 1.052 165 K CA 1.244 57.625 56.287 0.156 0.000 0.945 165 K CB -0.715 31.939 32.500 0.256 0.000 0.722 165 K HN 0.456 nan 8.250 nan 0.000 0.443 166 S N 1.494 117.266 115.700 0.119 0.000 2.359 166 S HA -0.193 4.282 4.470 0.009 0.000 0.223 166 S C 2.156 176.810 174.600 0.091 0.000 1.039 166 S CA 1.546 59.802 58.200 0.094 0.000 1.042 166 S CB -0.333 62.924 63.200 0.095 0.000 0.915 166 S HN 0.466 nan 8.310 nan 0.000 0.439 167 A N 1.535 124.421 122.820 0.110 0.000 1.883 167 A HA -0.080 4.246 4.320 0.009 0.000 0.217 167 A C 2.122 179.759 177.584 0.089 0.000 1.186 167 A CA 1.367 53.472 52.037 0.113 0.000 0.624 167 A CB -0.913 18.169 19.000 0.136 0.000 0.822 167 A HN 0.456 nan 8.150 nan 0.000 0.444 168 L N -0.434 120.825 121.223 0.061 0.000 1.997 168 L HA -0.283 4.062 4.340 0.009 0.000 0.216 168 L C 2.646 179.476 176.870 -0.066 0.000 1.074 168 L CA 2.419 57.247 54.840 -0.021 0.000 0.763 168 L CB -0.579 41.453 42.059 -0.046 0.000 0.890 168 L HN 0.555 nan 8.230 nan 0.000 0.434 169 E N -1.104 119.076 120.200 -0.032 0.000 2.118 169 E HA -0.246 4.109 4.350 0.009 0.000 0.195 169 E C 2.236 178.841 176.600 0.007 0.000 0.992 169 E CA 1.486 57.864 56.400 -0.038 0.000 0.804 169 E CB -0.067 29.629 29.700 -0.006 0.000 0.741 169 E HN 0.379 nan 8.360 nan 0.000 0.458 170 S N -0.088 115.651 115.700 0.066 0.000 2.371 170 S HA -0.098 4.378 4.470 0.009 0.000 0.224 170 S C 2.086 176.822 174.600 0.227 0.000 1.029 170 S CA 0.593 58.880 58.200 0.146 0.000 0.978 170 S CB 0.046 63.348 63.200 0.171 0.000 0.833 170 S HN 0.052 nan 8.310 nan 0.000 0.466 171 V N 2.589 122.601 119.914 0.163 0.000 2.407 171 V HA -0.159 3.967 4.120 0.009 0.000 0.248 171 V C 2.320 178.529 176.094 0.192 0.000 1.055 171 V CA 2.044 64.461 62.300 0.194 0.000 1.049 171 V CB -1.040 30.866 31.823 0.137 0.000 0.662 171 V HN 0.571 nan 8.190 nan 0.000 0.455 172 N N 0.617 119.344 118.700 0.046 0.000 2.104 172 N HA -0.214 4.531 4.740 0.009 0.000 0.190 172 N C 1.943 177.487 175.510 0.056 0.000 1.024 172 N CA 1.730 54.788 53.050 0.013 0.000 0.853 172 N CB -0.223 38.155 38.487 -0.183 0.000 1.008 172 N HN 0.402 nan 8.380 nan 0.000 0.424 173 R N -1.448 119.057 120.500 0.007 0.000 2.092 173 R HA -0.043 4.303 4.340 0.009 0.000 0.231 173 R C 1.737 177.933 176.300 -0.173 0.000 1.119 173 R CA 1.338 57.376 56.100 -0.103 0.000 0.970 173 R CB -0.316 29.868 30.300 -0.194 0.000 0.864 173 R HN 0.290 nan 8.270 nan 0.000 0.440 174 F N -0.415 119.561 119.950 0.043 0.000 2.187 174 F HA -0.107 4.425 4.527 0.009 0.000 0.295 174 F C 2.313 178.142 175.800 0.048 0.000 1.091 174 F CA 0.731 58.757 58.000 0.043 0.000 1.308 174 F CB -0.455 38.569 39.000 0.040 0.000 1.030 174 F HN -0.247 nan 8.300 nan 0.000 0.487 175 V N 0.209 120.257 119.914 0.225 0.000 2.332 175 V HA -0.364 3.762 4.120 0.009 0.000 0.248 175 V C 2.622 178.778 176.094 0.104 0.000 1.055 175 V CA 1.856 64.244 62.300 0.147 0.000 1.038 175 V CB -1.362 30.574 31.823 0.189 0.000 0.651 175 V HN 0.368 nan 8.190 nan 0.000 0.450 176 A N -0.029 122.846 122.820 0.091 0.000 1.948 176 A HA -0.303 4.023 4.320 0.009 0.000 0.220 176 A C 2.338 179.950 177.584 0.047 0.000 1.177 176 A CA 2.280 54.349 52.037 0.053 0.000 0.636 176 A CB -0.529 18.482 19.000 0.019 0.000 0.815 176 A HN 0.573 nan 8.150 nan 0.000 0.449 177 R N -0.675 119.850 120.500 0.042 0.000 2.073 177 R HA -0.098 4.247 4.340 0.009 0.000 0.234 177 R C 2.114 178.469 176.300 0.092 0.000 1.134 177 R CA 1.362 57.493 56.100 0.051 0.000 0.952 177 R CB -0.282 30.051 30.300 0.054 0.000 0.850 177 R HN 0.489 nan 8.270 nan 0.000 0.433 178 E N 0.718 120.989 120.200 0.119 0.000 2.072 178 E HA -0.120 4.235 4.350 0.009 0.000 0.191 178 E C 2.019 178.754 176.600 0.225 0.000 0.985 178 E CA 1.423 57.914 56.400 0.153 0.000 0.801 178 E CB -0.283 29.494 29.700 0.129 0.000 0.750 178 E HN 0.349 nan 8.360 nan 0.000 0.452 179 A N 1.091 123.999 122.820 0.148 0.000 1.969 179 A HA -0.020 4.306 4.320 0.009 0.000 0.218 179 A C 2.453 180.158 177.584 0.202 0.000 1.169 179 A CA 1.594 53.718 52.037 0.145 0.000 0.635 179 A CB -0.950 18.067 19.000 0.028 0.000 0.810 179 A HN 0.321 nan 8.150 nan 0.000 0.445 180 G N 0.136 109.014 108.800 0.130 0.000 2.462 180 G HA2 -0.241 3.724 3.960 0.009 0.000 0.220 180 G HA3 -0.241 3.724 3.960 0.009 0.000 0.220 180 G C 1.519 176.470 174.900 0.085 0.000 1.121 180 G CA 1.068 46.221 45.100 0.088 0.000 0.758 180 G HN 0.628 nan 8.290 nan 0.000 0.559 181 K N -0.773 119.685 120.400 0.097 0.000 2.439 181 K HA 0.017 4.342 4.320 0.009 0.000 0.197 181 K C 1.043 177.561 176.600 -0.138 0.000 1.041 181 K CA 0.578 56.845 56.287 -0.033 0.000 0.970 181 K CB -0.038 32.401 32.500 -0.102 0.000 0.773 181 K HN 0.489 nan 8.250 nan 0.000 0.479 182 Y N -0.312 119.987 120.300 -0.003 0.000 2.507 182 Y HA 0.216 4.772 4.550 0.009 0.000 0.254 182 Y C 1.248 177.144 175.900 -0.007 0.000 1.171 182 Y CA -0.113 57.984 58.100 -0.005 0.000 1.238 182 Y CB 0.947 39.403 38.460 -0.007 0.000 1.148 182 Y HN 0.153 nan 8.280 nan 0.000 0.525 183 G N 0.727 109.601 108.800 0.124 0.000 2.179 183 G HA2 -0.256 3.709 3.960 0.009 0.000 0.257 183 G HA3 -0.256 3.709 3.960 0.009 0.000 0.257 183 G C -0.297 174.645 174.900 0.071 0.000 1.010 183 G CA 0.365 45.507 45.100 0.071 0.000 0.736 183 G HN 0.148 nan 8.290 nan 0.000 0.513 184 V N -0.075 119.896 119.914 0.095 0.000 2.483 184 V HA 0.652 4.777 4.120 0.009 0.000 0.295 184 V C 0.802 176.921 176.094 0.042 0.000 1.035 184 V CA -0.898 61.434 62.300 0.054 0.000 0.896 184 V CB 1.681 33.519 31.823 0.024 0.000 0.986 184 V HN 0.409 nan 8.190 nan 0.000 0.447 185 R N 1.718 122.235 120.500 0.029 0.000 2.532 185 R HA 0.685 5.030 4.340 0.009 0.000 0.272 185 R C -0.307 176.019 176.300 0.044 0.000 1.032 185 R CA -0.174 55.946 56.100 0.034 0.000 1.089 185 R CB 1.468 31.786 30.300 0.029 0.000 1.098 185 R HN 0.704 nan 8.270 nan 0.000 0.526 186 S N 0.916 116.653 115.700 0.061 0.000 2.672 186 S HA 0.517 4.992 4.470 0.009 0.000 0.291 186 S C -1.447 173.207 174.600 0.089 0.000 1.145 186 S CA -0.753 57.515 58.200 0.114 0.000 1.013 186 S CB 0.462 63.753 63.200 0.152 0.000 1.017 186 S HN 0.686 nan 8.310 nan 0.000 0.487 187 N N 2.190 120.944 118.700 0.088 0.000 2.647 187 N HA 0.678 5.423 4.740 0.009 0.000 0.266 187 N C -1.987 173.507 175.510 -0.027 0.000 1.373 187 N CA -0.781 52.276 53.050 0.012 0.000 0.807 187 N CB 0.949 39.438 38.487 0.004 0.000 1.513 187 N HN 0.329 nan 8.380 nan 0.000 0.505 188 L N 0.849 122.010 121.223 -0.104 0.000 2.333 188 L HA 0.622 4.968 4.340 0.009 0.000 0.269 188 L C -0.890 175.899 176.870 -0.135 0.000 1.010 188 L CA -0.960 53.796 54.840 -0.140 0.000 0.818 188 L CB 1.879 43.813 42.059 -0.209 0.000 1.306 188 L HN 0.327 nan 8.230 nan 0.000 0.430 189 V N 1.800 121.658 119.914 -0.094 0.000 2.357 189 V HA 0.608 4.733 4.120 0.009 0.000 0.284 189 V C 0.249 176.274 176.094 -0.115 0.000 1.018 189 V CA -0.958 61.282 62.300 -0.100 0.000 0.841 189 V CB 1.377 33.196 31.823 -0.007 0.000 0.991 189 V HN 0.847 nan 8.190 nan 0.000 0.437 190 A N 4.652 127.321 122.820 -0.251 0.000 2.671 190 A HA 0.715 5.040 4.320 0.009 0.000 0.306 190 A C 0.734 178.303 177.584 -0.026 0.000 1.473 190 A CA -0.013 51.917 52.037 -0.178 0.000 1.155 190 A CB -0.204 18.557 19.000 -0.398 0.000 1.123 190 A HN 1.184 nan 8.150 nan 0.000 0.545 191 A N 2.538 125.397 122.820 0.065 0.000 2.388 191 A HA 0.591 4.916 4.320 0.009 0.000 0.257 191 A C 1.051 178.660 177.584 0.041 0.000 1.095 191 A CA 0.248 52.347 52.037 0.103 0.000 0.791 191 A CB 0.066 19.160 19.000 0.156 0.000 1.029 191 A HN 1.361 nan 8.150 nan 0.000 0.489 192 G N 1.375 109.997 108.800 -0.296 0.000 2.716 192 G HA2 0.444 4.409 3.960 0.009 0.000 0.251 192 G HA3 0.444 4.409 3.960 0.009 0.000 0.251 192 G C -2.439 172.307 174.900 -0.256 0.000 1.224 192 G CA -0.906 43.690 45.100 -0.840 0.000 0.891 192 G HN 0.611 nan 8.290 nan 0.000 0.561 193 P HA 0.264 nan 4.420 nan 0.000 0.271 193 P C -0.710 176.664 177.300 0.123 0.000 1.216 193 P CA -0.014 62.925 63.100 -0.269 0.000 0.771 193 P CB 1.217 32.641 31.700 -0.459 0.000 0.864 194 I N 3.703 124.273 120.570 0.001 0.000 2.498 194 I HA 0.237 4.413 4.170 0.009 0.000 0.290 194 I C 0.985 177.076 176.117 -0.042 0.000 1.032 194 I CA -1.023 60.278 61.300 0.001 0.000 1.073 194 I CB 1.926 39.939 38.000 0.022 0.000 1.251 194 I HN 0.185 nan 8.210 nan 0.000 0.426 195 R N 3.237 123.704 120.500 -0.054 0.000 3.955 195 R HA 0.065 4.410 4.340 0.009 0.000 0.170 195 R C 0.357 176.642 176.300 -0.025 0.000 1.821 195 R CA 0.075 56.150 56.100 -0.042 0.000 1.329 195 R CB -0.771 29.501 30.300 -0.047 0.000 1.345 195 R HN 0.585 nan 8.270 nan 0.000 0.763 196 T N -0.123 114.423 114.554 -0.014 0.000 2.852 196 T HA 0.239 4.594 4.350 0.009 0.000 0.281 196 T C 1.359 176.064 174.700 0.008 0.000 0.993 196 T CA -0.679 61.428 62.100 0.011 0.000 0.933 196 T CB 0.758 69.640 68.868 0.024 0.000 1.187 196 T HN 0.180 nan 8.240 nan 0.000 0.559 197 L N 1.206 122.442 121.223 0.020 0.000 2.529 197 L HA 0.293 4.638 4.340 0.009 0.000 0.223 197 L C 2.613 179.503 176.870 0.032 0.000 1.113 197 L CA 0.817 55.670 54.840 0.020 0.000 0.861 197 L CB -1.509 40.561 42.059 0.019 0.000 1.012 197 L HN 0.803 nan 8.230 nan 0.000 0.461 198 A N 0.936 123.779 122.820 0.039 0.000 1.978 198 A HA -0.206 4.120 4.320 0.009 0.000 0.220 198 A C 2.122 179.727 177.584 0.036 0.000 1.170 198 A CA 1.829 53.897 52.037 0.052 0.000 0.636 198 A CB -0.314 18.721 19.000 0.058 0.000 0.810 198 A HN 0.482 nan 8.150 nan 0.000 0.448 199 M N -1.316 118.292 119.600 0.014 0.000 2.595 199 M HA 0.100 4.586 4.480 0.009 0.000 0.248 199 M C 1.709 178.019 176.300 0.016 0.000 1.119 199 M CA 1.570 56.875 55.300 0.009 0.000 1.079 199 M CB -1.257 31.333 32.600 -0.017 0.000 1.472 199 M HN 0.277 nan 8.290 nan 0.000 0.501 200 S N 1.920 117.631 115.700 0.019 0.000 2.359 200 S HA -0.154 4.322 4.470 0.009 0.000 0.222 200 S C 2.117 176.731 174.600 0.023 0.000 1.038 200 S CA 2.321 60.532 58.200 0.019 0.000 1.051 200 S CB -0.345 62.867 63.200 0.020 0.000 0.944 200 S HN 0.721 nan 8.310 nan 0.000 0.433 201 A N 1.231 124.069 122.820 0.030 0.000 1.972 201 A HA 0.033 4.359 4.320 0.009 0.000 0.219 201 A C 2.123 179.723 177.584 0.027 0.000 1.169 201 A CA 1.327 53.382 52.037 0.030 0.000 0.635 201 A CB -0.612 18.411 19.000 0.039 0.000 0.810 201 A HN 0.573 nan 8.150 nan 0.000 0.446 202 I N -0.388 120.197 120.570 0.026 0.000 2.315 202 I HA -0.141 4.035 4.170 0.009 0.000 0.248 202 I C 2.469 178.604 176.117 0.030 0.000 1.117 202 I CA 0.998 62.314 61.300 0.027 0.000 1.404 202 I CB -1.009 37.007 38.000 0.027 0.000 1.071 202 I HN 0.145 nan 8.210 nan 0.000 0.419 203 V N 0.868 120.798 119.914 0.026 0.000 2.379 203 V HA -0.142 3.983 4.120 0.009 0.000 0.245 203 V C 2.568 178.676 176.094 0.023 0.000 1.044 203 V CA 1.939 64.254 62.300 0.025 0.000 1.036 203 V CB -1.025 30.808 31.823 0.018 0.000 0.664 203 V HN 0.478 nan 8.190 nan 0.000 0.453 204 G N -0.399 108.414 108.800 0.022 0.000 2.422 204 G HA2 -0.120 3.845 3.960 0.009 0.000 0.218 204 G HA3 -0.120 3.845 3.960 0.009 0.000 0.218 204 G C 1.573 176.486 174.900 0.021 0.000 1.140 204 G CA 0.859 45.971 45.100 0.020 0.000 0.775 204 G HN 0.585 nan 8.290 nan 0.000 0.545 205 G N 0.749 109.563 108.800 0.024 0.000 2.421 205 G HA2 0.158 4.123 3.960 0.009 0.000 0.217 205 G HA3 0.158 4.123 3.960 0.009 0.000 0.217 205 G C 1.772 176.688 174.900 0.026 0.000 1.143 205 G CA 1.174 46.289 45.100 0.025 0.000 0.784 205 G HN 0.599 nan 8.290 nan 0.000 0.541 206 A N 0.050 122.887 122.820 0.028 0.000 2.238 206 A HA 0.407 4.732 4.320 0.009 0.000 0.208 206 A C 2.092 179.692 177.584 0.027 0.000 1.177 206 A CA 0.208 52.263 52.037 0.030 0.000 0.804 206 A CB -0.194 18.827 19.000 0.035 0.000 0.823 206 A HN 0.345 nan 8.150 nan 0.000 0.482 207 L N -0.412 120.826 121.223 0.024 0.000 2.010 207 L HA -0.252 4.093 4.340 0.009 0.000 0.219 207 L C 2.466 179.349 176.870 0.020 0.000 1.077 207 L CA 1.932 56.785 54.840 0.021 0.000 0.773 207 L CB -0.379 41.691 42.059 0.018 0.000 0.892 207 L HN 0.449 nan 8.230 nan 0.000 0.436 208 G N -1.834 106.978 108.800 0.020 0.000 2.464 208 G HA2 -0.085 3.880 3.960 0.009 0.000 0.217 208 G HA3 -0.085 3.880 3.960 0.009 0.000 0.217 208 G C 0.534 175.446 174.900 0.020 0.000 1.138 208 G CA 0.073 45.184 45.100 0.019 0.000 0.793 208 G HN 0.340 nan 8.290 nan 0.000 0.539 209 E N -0.356 119.858 120.200 0.022 0.000 2.267 209 E HA 0.494 4.849 4.350 0.009 0.000 0.258 209 E C -0.319 176.295 176.600 0.024 0.000 1.074 209 E CA -0.733 55.680 56.400 0.023 0.000 0.915 209 E CB 0.870 30.585 29.700 0.025 0.000 1.186 209 E HN 0.068 nan 8.360 nan 0.000 0.439 210 E N 0.245 120.459 120.200 0.023 0.000 2.415 210 E HA 0.263 4.619 4.350 0.009 0.000 0.262 210 E C -0.177 176.440 176.600 0.029 0.000 1.038 210 E CA 1.151 57.566 56.400 0.024 0.000 0.921 210 E CB 0.454 30.166 29.700 0.020 0.000 0.950 210 E HN 0.602 nan 8.360 nan 0.000 0.438 211 A N 2.159 124.999 122.820 0.032 0.000 3.383 211 A HA -0.209 4.116 4.320 0.009 0.000 0.264 211 A C 1.551 179.161 177.584 0.043 0.000 1.154 211 A CA 1.802 53.864 52.037 0.041 0.000 1.179 211 A CB -2.322 16.703 19.000 0.042 0.000 1.133 211 A HN 0.786 nan 8.150 nan 0.000 0.933 212 G N -1.256 107.566 108.800 0.037 0.000 2.408 212 G HA2 0.315 4.281 3.960 0.009 0.000 0.213 212 G HA3 0.315 4.281 3.960 0.009 0.000 0.213 212 G C 1.729 176.651 174.900 0.037 0.000 1.177 212 G CA 1.833 46.954 45.100 0.035 0.000 0.802 212 G HN 1.655 nan 8.290 nan 0.000 0.533 213 A N 0.687 123.527 122.820 0.034 0.000 1.877 213 A HA -0.081 4.245 4.320 0.009 0.000 0.216 213 A C 2.313 179.923 177.584 0.042 0.000 1.186 213 A CA 1.963 54.021 52.037 0.034 0.000 0.620 213 A CB -0.541 18.476 19.000 0.028 0.000 0.822 213 A HN 0.421 nan 8.150 nan 0.000 0.443 214 Q N -0.585 119.241 119.800 0.042 0.000 2.096 214 Q HA -0.141 4.204 4.340 0.009 0.000 0.204 214 Q C 2.043 178.085 176.000 0.070 0.000 0.982 214 Q CA 1.584 57.416 55.803 0.050 0.000 0.850 214 Q CB -0.363 28.401 28.738 0.043 0.000 0.901 214 Q HN 0.747 nan 8.270 nan 0.000 0.422 215 I N 0.501 121.113 120.570 0.069 0.000 2.179 215 I HA -0.340 3.835 4.170 0.009 0.000 0.242 215 I C 2.690 178.857 176.117 0.084 0.000 1.088 215 I CA 1.422 62.770 61.300 0.080 0.000 1.357 215 I CB -0.260 37.777 38.000 0.062 0.000 1.051 215 I HN 0.298 nan 8.210 nan 0.000 0.409 216 Q N 1.097 120.938 119.800 0.068 0.000 2.096 216 Q HA -0.236 4.109 4.340 0.009 0.000 0.204 216 Q C 2.359 178.413 176.000 0.091 0.000 0.982 216 Q CA 1.732 57.577 55.803 0.070 0.000 0.850 216 Q CB -0.124 28.645 28.738 0.052 0.000 0.901 216 Q HN 0.521 nan 8.270 nan 0.000 0.422 217 L N 0.102 121.374 121.223 0.083 0.000 2.093 217 L HA -0.145 4.200 4.340 0.009 0.000 0.208 217 L C 2.376 179.319 176.870 0.121 0.000 1.085 217 L CA 0.685 55.575 54.840 0.084 0.000 0.755 217 L CB -0.229 41.864 42.059 0.057 0.000 0.904 217 L HN 0.452 nan 8.230 nan 0.000 0.435 218 L N -0.220 121.090 121.223 0.145 0.000 1.970 218 L HA -0.290 4.055 4.340 0.009 0.000 0.212 218 L C 2.488 179.592 176.870 0.391 0.000 1.071 218 L CA 1.843 56.822 54.840 0.232 0.000 0.751 218 L CB -0.349 41.852 42.059 0.235 0.000 0.889 218 L HN 0.361 nan 8.230 nan 0.000 0.432 219 E N -0.494 119.881 120.200 0.291 0.000 2.070 219 E HA -0.261 4.095 4.350 0.009 0.000 0.197 219 E C 1.932 178.736 176.600 0.340 0.000 1.004 219 E CA 1.375 57.936 56.400 0.269 0.000 0.805 219 E CB -0.021 29.751 29.700 0.120 0.000 0.744 219 E HN 0.467 nan 8.360 nan 0.000 0.451 220 E N -0.220 120.123 120.200 0.239 0.000 2.358 220 E HA -0.056 4.299 4.350 0.009 0.000 0.195 220 E C 2.065 178.787 176.600 0.205 0.000 1.010 220 E CA 0.564 57.087 56.400 0.205 0.000 0.856 220 E CB -0.061 29.715 29.700 0.128 0.000 0.795 220 E HN 0.333 nan 8.360 nan 0.000 0.504 221 G N 0.413 109.330 108.800 0.197 0.000 2.448 221 G HA2 -0.220 3.746 3.960 0.009 0.000 0.219 221 G HA3 -0.220 3.746 3.960 0.009 0.000 0.219 221 G C 1.319 176.260 174.900 0.068 0.000 1.127 221 G CA 0.100 45.252 45.100 0.087 0.000 0.766 221 G HN 0.266 nan 8.290 nan 0.000 0.552 222 W N 0.842 122.161 121.300 0.033 0.000 2.354 222 W HA -0.089 4.576 4.660 0.008 0.000 0.315 222 W C 2.235 178.800 176.519 0.076 0.000 1.206 222 W CA 1.640 58.981 57.345 -0.008 0.000 1.290 222 W CB -0.448 28.962 29.460 -0.083 0.000 1.152 222 W HN 0.359 nan 8.180 nan 0.000 0.489 223 D N -0.271 120.386 120.400 0.428 0.000 2.178 223 D HA -0.210 4.435 4.640 0.009 0.000 0.201 223 D C 2.112 178.515 176.300 0.172 0.000 0.980 223 D CA 1.593 55.787 54.000 0.325 0.000 0.842 223 D CB -0.115 40.851 40.800 0.276 0.000 0.948 223 D HN 0.165 nan 8.370 nan 0.000 0.472 224 Q N -0.397 119.475 119.800 0.121 0.000 2.050 224 Q HA -0.128 4.218 4.340 0.009 0.000 0.202 224 Q C 2.434 178.438 176.000 0.006 0.000 0.980 224 Q CA 1.107 56.940 55.803 0.051 0.000 0.840 224 Q CB -0.068 28.687 28.738 0.029 0.000 0.898 224 Q HN 0.272 nan 8.270 nan 0.000 0.424 225 R N 0.598 121.073 120.500 -0.041 0.000 2.090 225 R HA 0.068 4.414 4.340 0.009 0.000 0.228 225 R C 0.722 176.985 176.300 -0.061 0.000 1.110 225 R CA 0.572 56.610 56.100 -0.103 0.000 0.973 225 R CB -0.137 30.024 30.300 -0.231 0.000 0.869 225 R HN 0.071 nan 8.270 nan 0.000 0.440 226 A N 2.304 125.127 122.820 0.005 0.000 2.496 226 A HA 0.122 4.447 4.320 0.009 0.000 0.278 226 A C -1.791 175.830 177.584 0.062 0.000 1.137 226 A CA -0.977 51.098 52.037 0.063 0.000 0.805 226 A CB 0.040 19.165 19.000 0.209 0.000 1.077 226 A HN 0.057 nan 8.150 nan 0.000 0.513 227 P HA -0.106 nan 4.420 nan 0.000 0.228 227 P C 0.734 178.061 177.300 0.046 0.000 1.151 227 P CA 1.022 64.135 63.100 0.022 0.000 0.770 227 P CB -0.060 31.638 31.700 -0.003 0.000 0.786 228 I N -6.461 114.156 120.570 0.079 0.000 4.081 228 I HA 0.549 4.724 4.170 0.009 0.000 0.333 228 I C 0.522 176.714 176.117 0.124 0.000 1.413 228 I CA -0.381 60.973 61.300 0.090 0.000 1.110 228 I CB 0.020 38.075 38.000 0.092 0.000 1.082 228 I HN -0.103 nan 8.210 nan 0.000 0.402 229 G N 1.007 109.901 108.800 0.157 0.000 2.712 229 G HA2 -0.211 3.754 3.960 0.009 0.000 0.686 229 G HA3 -0.211 3.754 3.960 0.009 0.000 0.686 229 G C -1.424 173.680 174.900 0.340 0.000 1.321 229 G CA -0.320 44.894 45.100 0.191 0.000 0.813 229 G HN 0.476 nan 8.290 nan 0.000 0.599 230 W N 2.472 123.829 121.300 0.095 0.000 2.998 230 W HA 0.624 5.289 4.660 0.009 0.000 0.335 230 W C -1.243 175.316 176.519 0.067 0.000 1.110 230 W CA -0.841 56.567 57.345 0.106 0.000 1.230 230 W CB 2.310 31.887 29.460 0.195 0.000 1.405 230 W HN 0.790 nan 8.180 nan 0.000 0.493 231 N N 5.000 123.264 118.700 -0.727 0.000 2.576 231 N HA 0.223 4.969 4.740 0.009 0.000 0.269 231 N C 0.407 175.475 175.510 -0.736 0.000 1.058 231 N CA -0.253 52.483 53.050 -0.524 0.000 0.860 231 N CB 1.082 39.370 38.487 -0.330 0.000 1.249 231 N HN 0.505 nan 8.380 nan 0.000 0.525 232 M N 1.815 121.158 119.600 -0.429 0.000 2.358 232 M HA -0.087 4.398 4.480 0.009 0.000 0.264 232 M C 0.970 177.136 176.300 -0.223 0.000 1.064 232 M CA 1.447 56.592 55.300 -0.258 0.000 1.093 232 M CB 0.017 32.589 32.600 -0.047 0.000 1.401 232 M HN 0.367 nan 8.290 nan 0.000 0.440 233 K N -0.164 120.111 120.400 -0.208 0.000 2.459 233 K HA -0.024 4.301 4.320 0.009 0.000 0.193 233 K C 0.053 176.529 176.600 -0.207 0.000 1.030 233 K CA 0.458 56.649 56.287 -0.161 0.000 1.026 233 K CB 0.038 32.468 32.500 -0.115 0.000 0.809 233 K HN 0.058 nan 8.250 nan 0.000 0.504 234 D N 0.025 120.250 120.400 -0.291 0.000 2.472 234 D HA 0.250 4.896 4.640 0.009 0.000 0.234 234 D C 0.208 176.304 176.300 -0.339 0.000 1.088 234 D CA -0.422 53.402 54.000 -0.294 0.000 0.882 234 D CB 1.171 41.806 40.800 -0.275 0.000 1.037 234 D HN 0.068 nan 8.370 nan 0.000 0.520 235 A N 2.724 125.330 122.820 -0.356 0.000 2.206 235 A HA -0.044 4.282 4.320 0.009 0.000 0.211 235 A C 1.975 179.448 177.584 -0.185 0.000 1.158 235 A CA 1.262 53.111 52.037 -0.315 0.000 0.761 235 A CB -0.373 18.322 19.000 -0.508 0.000 0.801 235 A HN 0.558 nan 8.150 nan 0.000 0.473 236 T N -0.394 114.062 114.554 -0.163 0.000 2.904 236 T HA -0.012 4.344 4.350 0.009 0.000 0.267 236 T C -0.305 174.391 174.700 -0.007 0.000 1.059 236 T CA 1.285 63.358 62.100 -0.046 0.000 1.137 236 T CB -0.880 67.985 68.868 -0.005 0.000 0.879 236 T HN 0.317 nan 8.240 nan 0.000 0.467 237 P HA -0.063 nan 4.420 nan 0.000 0.217 237 P C 1.854 179.215 177.300 0.102 0.000 1.148 237 P CA 1.254 64.378 63.100 0.040 0.000 0.828 237 P CB -0.377 31.344 31.700 0.035 0.000 0.783 238 V N -1.979 118.002 119.914 0.112 0.000 2.488 238 V HA -0.022 4.104 4.120 0.009 0.000 0.246 238 V C 2.130 178.288 176.094 0.107 0.000 1.046 238 V CA 1.744 64.133 62.300 0.147 0.000 1.053 238 V CB -1.633 30.309 31.823 0.198 0.000 0.679 238 V HN 0.047 nan 8.190 nan 0.000 0.458 239 A N 0.576 123.450 122.820 0.091 0.000 1.940 239 A HA -0.191 4.134 4.320 0.009 0.000 0.219 239 A C 2.291 179.920 177.584 0.075 0.000 1.176 239 A CA 2.223 54.316 52.037 0.093 0.000 0.631 239 A CB -0.612 18.456 19.000 0.113 0.000 0.814 239 A HN 0.648 nan 8.150 nan 0.000 0.446 240 K N -1.037 119.403 120.400 0.067 0.000 2.026 240 K HA -0.101 4.225 4.320 0.009 0.000 0.208 240 K C 2.143 178.783 176.600 0.066 0.000 1.048 240 K CA 1.767 58.089 56.287 0.058 0.000 0.929 240 K CB -0.487 32.042 32.500 0.048 0.000 0.713 240 K HN 0.458 nan 8.250 nan 0.000 0.439 241 T N 1.289 115.890 114.554 0.078 0.000 2.720 241 T HA -0.118 4.238 4.350 0.009 0.000 0.268 241 T C 2.031 176.774 174.700 0.072 0.000 1.037 241 T CA 1.165 63.312 62.100 0.079 0.000 1.144 241 T CB -0.204 68.719 68.868 0.091 0.000 0.864 241 T HN -0.053 nan 8.240 nan 0.000 0.444 242 V N 0.883 120.841 119.914 0.073 0.000 2.255 242 V HA -0.230 3.895 4.120 0.009 0.000 0.247 242 V C 2.843 178.978 176.094 0.069 0.000 1.051 242 V CA 1.570 63.912 62.300 0.070 0.000 1.018 242 V CB -0.753 31.115 31.823 0.076 0.000 0.641 242 V HN 0.607 nan 8.190 nan 0.000 0.445 243 C N 0.059 119.400 119.300 0.067 0.000 2.413 243 C HA -0.122 4.343 4.460 0.009 0.000 0.276 243 C C 3.081 178.122 174.990 0.084 0.000 1.248 243 C CA 0.660 59.718 59.018 0.067 0.000 1.742 243 C CB -1.450 26.325 27.740 0.057 0.000 2.017 243 C HN 0.653 nan 8.230 nan 0.000 0.481 244 A N 0.158 123.030 122.820 0.086 0.000 1.917 244 A HA -0.200 4.126 4.320 0.009 0.000 0.219 244 A C 2.104 179.758 177.584 0.116 0.000 1.182 244 A CA 1.770 53.872 52.037 0.108 0.000 0.633 244 A CB -0.623 18.432 19.000 0.091 0.000 0.819 244 A HN 0.639 nan 8.150 nan 0.000 0.448 245 L N -0.956 120.319 121.223 0.088 0.000 2.179 245 L HA -0.029 4.317 4.340 0.009 0.000 0.208 245 L C 2.318 179.229 176.870 0.070 0.000 1.096 245 L CA 0.476 55.361 54.840 0.075 0.000 0.779 245 L CB -0.228 41.867 42.059 0.059 0.000 0.922 245 L HN 0.370 nan 8.230 nan 0.000 0.443 246 L N -0.802 120.463 121.223 0.070 0.000 2.275 246 L HA -0.080 4.266 4.340 0.009 0.000 0.215 246 L C 1.797 178.704 176.870 0.062 0.000 1.119 246 L CA 0.221 55.097 54.840 0.059 0.000 0.790 246 L CB -0.387 41.705 42.059 0.056 0.000 0.919 246 L HN 0.349 nan 8.230 nan 0.000 0.443 247 S N -1.397 114.359 115.700 0.094 0.000 2.632 247 S HA 0.075 4.550 4.470 0.009 0.000 0.267 247 S C 0.584 175.217 174.600 0.055 0.000 1.193 247 S CA -0.563 57.709 58.200 0.121 0.000 1.003 247 S CB 0.778 64.130 63.200 0.254 0.000 1.073 247 S HN 0.080 nan 8.310 nan 0.000 0.553 248 D N -0.939 119.438 120.400 -0.039 0.000 2.349 248 D HA 0.144 4.789 4.640 0.009 0.000 0.214 248 D C 0.277 176.350 176.300 -0.379 0.000 1.063 248 D CA 0.232 54.087 54.000 -0.242 0.000 0.847 248 D CB -0.183 40.396 40.800 -0.367 0.000 0.933 248 D HN 0.656 nan 8.370 nan 0.000 0.513 249 W N 0.140 121.450 121.300 0.018 0.000 3.256 249 W HA 0.142 4.807 4.660 0.009 0.000 0.269 249 W C 0.349 176.880 176.519 0.020 0.000 1.310 249 W CA -0.185 57.171 57.345 0.019 0.000 1.673 249 W CB 0.573 30.045 29.460 0.020 0.000 1.115 249 W HN -0.171 nan 8.180 nan 0.000 0.686 250 L N 1.370 122.682 121.223 0.148 0.000 2.783 250 L HA 0.286 4.631 4.340 0.009 0.000 0.265 250 L C -1.812 175.081 176.870 0.038 0.000 1.398 250 L CA -1.829 53.071 54.840 0.099 0.000 0.802 250 L CB 0.120 42.238 42.059 0.098 0.000 1.126 250 L HN -0.170 nan 8.230 nan 0.000 0.529 251 P HA 0.043 nan 4.420 nan 0.000 0.229 251 P C 1.055 178.350 177.300 -0.007 0.000 1.160 251 P CA 0.561 63.645 63.100 -0.028 0.000 0.777 251 P CB 0.605 32.261 31.700 -0.073 0.000 0.814 252 A N -0.766 122.059 122.820 0.008 0.000 2.500 252 A HA 0.287 4.613 4.320 0.009 0.000 0.267 252 A C 0.651 178.245 177.584 0.017 0.000 1.290 252 A CA 0.207 52.251 52.037 0.011 0.000 0.928 252 A CB -0.610 18.398 19.000 0.013 0.000 1.066 252 A HN 0.207 nan 8.150 nan 0.000 0.516 253 T N -0.134 114.433 114.554 0.021 0.000 2.809 253 T HA 0.628 4.983 4.350 0.009 0.000 0.284 253 T C -0.496 174.215 174.700 0.018 0.000 0.992 253 T CA 0.077 62.190 62.100 0.022 0.000 0.957 253 T CB 1.080 69.966 68.868 0.030 0.000 0.942 253 T HN 0.194 nan 8.240 nan 0.000 0.439 254 T N 1.095 115.656 114.554 0.012 0.000 2.843 254 T HA 0.692 5.047 4.350 0.009 0.000 0.302 254 T C 0.987 175.687 174.700 -0.000 0.000 1.232 254 T CA -0.229 61.879 62.100 0.013 0.000 1.009 254 T CB 1.097 69.975 68.868 0.016 0.000 1.254 254 T HN 1.582 nan 8.240 nan 0.000 0.504 255 G N 0.632 109.432 108.800 -0.000 0.000 2.166 255 G HA2 -0.196 3.770 3.960 0.009 0.000 0.260 255 G HA3 -0.196 3.770 3.960 0.009 0.000 0.260 255 G C -0.194 174.686 174.900 -0.033 0.000 0.986 255 G CA 0.610 45.697 45.100 -0.022 0.000 0.683 255 G HN 0.890 nan 8.290 nan 0.000 0.527 256 D N -0.784 119.599 120.400 -0.030 0.000 2.525 256 D HA 0.774 5.419 4.640 0.009 0.000 0.249 256 D C 0.106 176.353 176.300 -0.088 0.000 1.072 256 D CA -0.548 53.429 54.000 -0.039 0.000 1.067 256 D CB 1.398 42.191 40.800 -0.013 0.000 1.282 256 D HN 0.124 nan 8.370 nan 0.000 0.587 257 I N 1.552 122.045 120.570 -0.128 0.000 2.512 257 I HA 0.272 4.448 4.170 0.009 0.000 0.287 257 I C -0.866 175.022 176.117 -0.382 0.000 1.069 257 I CA -0.610 60.508 61.300 -0.304 0.000 1.056 257 I CB 1.979 39.724 38.000 -0.424 0.000 1.229 257 I HN 0.152 nan 8.210 nan 0.000 0.429 258 I N 6.530 126.896 120.570 -0.340 0.000 2.336 258 I HA 0.265 4.440 4.170 0.009 0.000 0.292 258 I C -0.776 175.131 176.117 -0.350 0.000 0.991 258 I CA -0.307 60.861 61.300 -0.221 0.000 1.227 258 I CB 0.751 38.725 38.000 -0.043 0.000 1.366 258 I HN 0.259 nan 8.210 nan 0.000 0.466 259 Y N 5.410 125.682 120.300 -0.047 0.000 2.425 259 Y HA 0.568 5.123 4.550 0.009 0.000 0.347 259 Y C 0.575 176.482 175.900 0.012 0.000 0.976 259 Y CA -0.740 57.304 58.100 -0.094 0.000 1.190 259 Y CB 0.928 39.220 38.460 -0.280 0.000 1.136 259 Y HN 0.606 nan 8.280 nan 0.000 0.517 260 A N 3.350 126.242 122.820 0.119 0.000 2.690 260 A HA 0.401 4.726 4.320 0.009 0.000 0.342 260 A C 0.027 177.673 177.584 0.103 0.000 1.410 260 A CA -0.414 51.727 52.037 0.172 0.000 0.958 260 A CB -0.370 18.741 19.000 0.185 0.000 1.153 260 A HN 0.793 nan 8.150 nan 0.000 0.497 261 D N 0.482 120.900 120.400 0.030 0.000 2.583 261 D HA 0.160 4.805 4.640 0.009 0.000 0.282 261 D C 0.792 177.022 176.300 -0.116 0.000 1.485 261 D CA 0.655 54.422 54.000 -0.389 0.000 0.834 261 D CB -0.577 40.176 40.800 -0.079 0.000 1.258 261 D HN 1.225 nan 8.370 nan 0.000 0.470 262 G N 0.327 109.255 108.800 0.213 0.000 2.159 262 G HA2 -0.036 3.930 3.960 0.009 0.000 0.256 262 G HA3 -0.036 3.930 3.960 0.009 0.000 0.256 262 G C 1.287 176.276 174.900 0.148 0.000 0.977 262 G CA 0.711 45.985 45.100 0.290 0.000 0.652 262 G HN 1.441 nan 8.290 nan 0.000 0.531 263 G N -0.928 107.937 108.800 0.109 0.000 2.179 263 G HA2 0.079 4.044 3.960 0.009 0.000 0.260 263 G HA3 0.079 4.044 3.960 0.009 0.000 0.260 263 G C 1.783 176.630 174.900 -0.088 0.000 0.977 263 G CA 1.353 46.463 45.100 0.017 0.000 0.641 263 G HN 2.105 nan 8.290 nan 0.000 0.533 264 A N 0.749 123.526 122.820 -0.073 0.000 1.948 264 A HA -0.147 4.178 4.320 0.009 0.000 0.220 264 A C 1.960 179.348 177.584 -0.327 0.000 1.177 264 A CA 2.380 54.271 52.037 -0.244 0.000 0.636 264 A CB -0.767 17.965 19.000 -0.448 0.000 0.815 264 A HN 1.456 nan 8.150 nan 0.000 0.449 265 H N -0.592 118.270 119.070 -0.347 0.000 2.555 265 H HA 0.018 4.579 4.556 0.009 0.000 0.269 265 H C 1.340 176.470 175.328 -0.329 0.000 0.988 265 H CA 1.636 57.452 56.048 -0.386 0.000 1.178 265 H CB -0.726 28.777 29.762 -0.433 0.000 1.373 265 H HN 0.503 nan 8.280 nan 0.000 0.588 266 T N -1.928 112.179 114.554 -0.746 0.000 3.069 266 T HA 0.154 4.510 4.350 0.009 0.000 0.252 266 T C 0.335 174.836 174.700 -0.332 0.000 1.053 266 T CA -0.432 61.308 62.100 -0.600 0.000 0.964 266 T CB 0.358 68.908 68.868 -0.531 0.000 1.005 266 T HN 0.159 nan 8.240 nan 0.000 0.532 267 Q N 0.309 119.935 119.800 -0.290 0.000 2.372 267 Q HA 0.488 4.833 4.340 0.009 0.000 0.273 267 Q C -0.065 175.812 176.000 -0.205 0.000 1.078 267 Q CA -0.705 54.973 55.803 -0.209 0.000 0.806 267 Q CB 2.480 31.114 28.738 -0.173 0.000 1.332 267 Q HN 0.114 nan 8.270 nan 0.000 0.435 268 L N 2.184 123.310 121.223 -0.161 0.000 2.253 268 L HA 0.288 4.633 4.340 0.009 0.000 0.205 268 L C 0.355 177.144 176.870 -0.134 0.000 1.078 268 L CA 1.401 56.152 54.840 -0.149 0.000 0.805 268 L CB 0.360 42.347 42.059 -0.119 0.000 0.963 268 L HN 0.684 nan 8.230 nan 0.000 0.459 269 L N 0.000 121.155 121.223 -0.113 0.000 2.949 269 L HA 0.000 4.345 4.340 0.009 0.000 0.249 269 L CA 0.000 54.783 54.840 -0.096 0.000 0.813 269 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502