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 2aqi_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLTQRIT 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 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 G N 0.398 109.218 108.800 0.034 0.000 3.414 3 G HA2 0.515 4.476 3.960 0.001 0.000 0.196 3 G HA3 0.515 4.476 3.960 0.001 0.000 0.196 3 G C 1.158 176.099 174.900 0.069 0.000 1.486 3 G CA 0.499 45.624 45.100 0.042 0.000 0.811 3 G HN 0.508 nan 8.290 nan 0.000 0.704 4 L N -0.741 120.522 121.223 0.068 0.000 2.043 4 L HA 0.069 4.410 4.340 0.001 0.000 0.212 4 L C 1.728 178.675 176.870 0.128 0.000 1.075 4 L CA 1.649 56.557 54.840 0.113 0.000 0.752 4 L CB -0.170 41.940 42.059 0.085 0.000 0.891 4 L HN 0.208 nan 8.230 nan 0.000 0.432 5 L N -0.598 120.674 121.223 0.081 0.000 3.066 5 L HA 0.266 4.606 4.340 0.001 0.000 0.265 5 L C -0.224 176.673 176.870 0.045 0.000 1.232 5 L CA -0.337 54.541 54.840 0.064 0.000 1.031 5 L CB -0.843 41.244 42.059 0.047 0.000 1.379 5 L HN 0.138 nan 8.230 nan 0.000 0.563 6 D N 0.605 121.035 120.400 0.051 0.000 2.451 6 D HA 0.321 4.961 4.640 0.001 0.000 0.254 6 D C 1.511 177.828 176.300 0.028 0.000 1.204 6 D CA 1.582 55.604 54.000 0.037 0.000 0.896 6 D CB 0.662 41.488 40.800 0.043 0.000 1.136 6 D HN 0.448 nan 8.370 nan 0.000 0.499 7 G N 3.723 112.534 108.800 0.019 0.000 2.253 7 G HA2 -0.296 3.664 3.960 0.001 0.000 0.251 7 G HA3 -0.296 3.664 3.960 0.001 0.000 0.251 7 G C 0.411 175.317 174.900 0.010 0.000 0.998 7 G CA 0.342 45.450 45.100 0.013 0.000 0.621 7 G HN 0.588 nan 8.290 nan 0.000 0.524 8 K N 0.900 121.309 120.400 0.014 0.000 2.326 8 K HA 0.457 4.777 4.320 0.001 0.000 0.275 8 K C 0.464 177.067 176.600 0.005 0.000 1.018 8 K CA -0.026 56.267 56.287 0.011 0.000 0.962 8 K CB 0.550 33.060 32.500 0.017 0.000 0.953 8 K HN 0.261 nan 8.250 nan 0.000 0.475 9 R N 2.832 123.333 120.500 0.001 0.000 2.295 9 R HA 0.450 4.790 4.340 0.001 0.000 0.324 9 R C -0.464 175.834 176.300 -0.004 0.000 0.968 9 R CA -0.484 55.614 56.100 -0.003 0.000 0.837 9 R CB 0.777 31.074 30.300 -0.005 0.000 1.133 9 R HN 0.485 nan 8.270 nan 0.000 0.450 10 I N 4.090 124.656 120.570 -0.006 0.000 2.512 10 I HA 0.223 4.393 4.170 0.001 0.000 0.287 10 I C -0.523 175.589 176.117 -0.009 0.000 1.069 10 I CA -0.803 60.494 61.300 -0.004 0.000 1.056 10 I CB 2.224 40.225 38.000 0.003 0.000 1.229 10 I HN 0.408 nan 8.210 nan 0.000 0.429 11 L N 7.679 128.897 121.223 -0.009 0.000 2.360 11 L HA 0.442 4.782 4.340 0.001 0.000 0.276 11 L C -0.850 176.019 176.870 -0.001 0.000 1.121 11 L CA -0.216 54.618 54.840 -0.010 0.000 0.845 11 L CB 0.809 42.858 42.059 -0.016 0.000 1.143 11 L HN 0.357 nan 8.230 nan 0.000 0.452 12 V N 4.924 124.836 119.914 -0.004 0.000 2.350 12 V HA 0.349 4.469 4.120 0.001 0.000 0.285 12 V C 0.225 176.321 176.094 0.003 0.000 1.014 12 V CA -0.474 61.828 62.300 0.004 0.000 0.831 12 V CB 1.401 33.220 31.823 -0.006 0.000 1.000 12 V HN 0.929 nan 8.190 nan 0.000 0.433 13 S N 3.048 118.749 115.700 0.002 0.000 2.669 13 S HA 0.730 5.200 4.470 0.001 0.000 0.270 13 S C 1.137 175.739 174.600 0.003 0.000 1.225 13 S CA 0.238 58.432 58.200 -0.011 0.000 0.991 13 S CB 1.449 64.613 63.200 -0.061 0.000 0.987 13 S HN 2.150 nan 8.310 nan 0.000 0.552 14 G N -0.167 108.640 108.800 0.011 0.000 2.159 14 G HA2 -0.219 3.741 3.960 0.001 0.000 0.256 14 G HA3 -0.219 3.741 3.960 0.001 0.000 0.256 14 G C -0.028 174.916 174.900 0.074 0.000 0.977 14 G CA 0.064 45.185 45.100 0.034 0.000 0.652 14 G HN 0.820 nan 8.290 nan 0.000 0.531 15 I N 0.327 120.945 120.570 0.080 0.000 2.517 15 I HA 0.356 4.526 4.170 0.001 0.000 0.285 15 I C 1.407 177.581 176.117 0.095 0.000 1.106 15 I CA -0.013 61.356 61.300 0.115 0.000 1.402 15 I CB 0.973 39.056 38.000 0.137 0.000 1.399 15 I HN 0.133 nan 8.210 nan 0.000 0.535 16 I N 4.277 124.900 120.570 0.088 0.000 4.398 16 I HA 0.065 4.236 4.170 0.001 0.000 0.310 16 I C 0.796 176.930 176.117 0.028 0.000 1.232 16 I CA 0.678 62.012 61.300 0.057 0.000 1.312 16 I CB 0.845 38.881 38.000 0.061 0.000 1.347 16 I HN 0.726 nan 8.210 nan 0.000 0.454 17 T N -2.577 111.990 114.554 0.020 0.000 2.831 17 T HA 0.262 4.612 4.350 0.001 0.000 0.287 17 T C 0.326 174.949 174.700 -0.128 0.000 1.070 17 T CA 0.017 62.089 62.100 -0.046 0.000 1.010 17 T CB 1.078 69.921 68.868 -0.042 0.000 1.264 17 T HN 0.204 nan 8.240 nan 0.000 0.532 18 D N 0.174 120.389 120.400 -0.308 0.000 2.363 18 D HA -0.049 4.592 4.640 0.001 0.000 0.220 18 D C 1.578 177.642 176.300 -0.394 0.000 0.994 18 D CA 0.893 54.435 54.000 -0.763 0.000 0.890 18 D CB -0.235 40.091 40.800 -0.790 0.000 0.906 18 D HN 0.548 nan 8.370 nan 0.000 0.530 19 S N -0.898 114.746 115.700 -0.093 0.000 2.540 19 S HA 0.131 4.602 4.470 0.001 0.000 0.218 19 S C 0.681 175.375 174.600 0.155 0.000 0.977 19 S CA -0.620 57.636 58.200 0.094 0.000 0.918 19 S CB -0.061 63.157 63.200 0.030 0.000 0.806 19 S HN -0.017 nan 8.310 nan 0.000 0.496 20 S N 2.005 117.788 115.700 0.139 0.000 2.558 20 S HA 0.202 4.672 4.470 0.001 0.000 0.293 20 S C 1.367 176.139 174.600 0.286 0.000 1.292 20 S CA -0.260 58.047 58.200 0.178 0.000 1.063 20 S CB 0.117 63.416 63.200 0.164 0.000 0.831 20 S HN 0.433 nan 8.310 nan 0.000 0.499 21 I N 2.496 123.196 120.570 0.217 0.000 2.208 21 I HA -0.293 3.877 4.170 0.001 0.000 0.245 21 I C 2.522 178.783 176.117 0.241 0.000 1.097 21 I CA 1.586 63.025 61.300 0.231 0.000 1.363 21 I CB -0.539 37.551 38.000 0.149 0.000 1.051 21 I HN 0.805 nan 8.210 nan 0.000 0.413 22 A N 0.337 123.263 122.820 0.178 0.000 2.024 22 A HA -0.267 4.053 4.320 0.001 0.000 0.220 22 A C 2.195 179.840 177.584 0.102 0.000 1.164 22 A CA 1.372 53.483 52.037 0.124 0.000 0.643 22 A CB -0.959 18.096 19.000 0.093 0.000 0.806 22 A HN 0.481 nan 8.150 nan 0.000 0.451 23 F N 0.447 120.405 119.950 0.014 0.000 2.069 23 F HA -0.240 4.288 4.527 0.001 0.000 0.298 23 F C 2.288 177.976 175.800 -0.186 0.000 1.113 23 F CA 2.499 60.434 58.000 -0.108 0.000 1.214 23 F CB -0.421 38.465 39.000 -0.192 0.000 0.978 23 F HN 0.412 nan 8.300 nan 0.000 0.474 24 H N -0.140 119.035 119.070 0.175 0.000 2.389 24 H HA -0.091 4.465 4.556 0.000 0.000 0.299 24 H C 2.311 177.629 175.328 -0.018 0.000 1.081 24 H CA 2.068 58.161 56.048 0.076 0.000 1.345 24 H CB -0.440 29.403 29.762 0.135 0.000 1.393 24 H HN 0.291 nan 8.280 nan 0.000 0.520 25 I N 0.380 121.011 120.570 0.102 0.000 2.127 25 I HA -0.332 3.839 4.170 0.001 0.000 0.241 25 I C 2.655 178.749 176.117 -0.038 0.000 1.075 25 I CA 1.209 62.538 61.300 0.047 0.000 1.334 25 I CB -0.410 37.628 38.000 0.063 0.000 1.040 25 I HN 0.349 nan 8.210 nan 0.000 0.405 26 A N 0.663 123.414 122.820 -0.115 0.000 1.902 26 A HA -0.258 4.063 4.320 0.001 0.000 0.217 26 A C 2.445 179.891 177.584 -0.230 0.000 1.181 26 A CA 1.925 53.857 52.037 -0.174 0.000 0.623 26 A CB -0.706 18.159 19.000 -0.224 0.000 0.818 26 A HN 0.394 nan 8.150 nan 0.000 0.443 27 R N -0.287 119.994 120.500 -0.365 0.000 2.080 27 R HA -0.123 4.217 4.340 0.001 0.000 0.236 27 R C 1.884 178.105 176.300 -0.132 0.000 1.137 27 R CA 2.091 58.005 56.100 -0.311 0.000 0.943 27 R CB -0.509 29.570 30.300 -0.368 0.000 0.846 27 R HN 0.283 nan 8.270 nan 0.000 0.431 28 V N 1.189 121.061 119.914 -0.070 0.000 2.427 28 V HA -0.186 3.934 4.120 0.001 0.000 0.248 28 V C 2.535 178.621 176.094 -0.014 0.000 1.051 28 V CA 1.774 64.065 62.300 -0.014 0.000 1.048 28 V CB -0.710 31.129 31.823 0.027 0.000 0.666 28 V HN 0.569 nan 8.190 nan 0.000 0.456 29 A N -0.633 122.172 122.820 -0.025 0.000 1.858 29 A HA -0.277 4.044 4.320 0.001 0.000 0.216 29 A C 2.197 179.769 177.584 -0.021 0.000 1.190 29 A CA 1.897 53.927 52.037 -0.012 0.000 0.617 29 A CB -0.529 18.462 19.000 -0.016 0.000 0.827 29 A HN 0.581 nan 8.150 nan 0.000 0.443 30 Q N -0.424 119.349 119.800 -0.047 0.000 2.077 30 Q HA -0.258 4.082 4.340 0.001 0.000 0.206 30 Q C 1.964 177.947 176.000 -0.029 0.000 0.989 30 Q CA 1.949 57.725 55.803 -0.045 0.000 0.853 30 Q CB -0.302 28.393 28.738 -0.071 0.000 0.907 30 Q HN 0.781 nan 8.270 nan 0.000 0.418 31 E N 0.122 120.304 120.200 -0.029 0.000 2.209 31 E HA -0.180 4.170 4.350 0.001 0.000 0.196 31 E C 1.590 178.188 176.600 -0.002 0.000 0.993 31 E CA 0.663 57.055 56.400 -0.013 0.000 0.819 31 E CB 0.103 29.798 29.700 -0.009 0.000 0.745 31 E HN 0.271 nan 8.360 nan 0.000 0.477 32 Q N -0.882 118.920 119.800 0.002 0.000 2.280 32 Q HA 0.115 4.456 4.340 0.001 0.000 0.201 32 Q C 1.006 177.018 176.000 0.020 0.000 0.890 32 Q CA 0.642 56.455 55.803 0.016 0.000 0.947 32 Q CB 1.503 30.257 28.738 0.026 0.000 1.081 32 Q HN 0.419 nan 8.270 nan 0.000 0.502 33 G N -0.032 108.774 108.800 0.010 0.000 2.184 33 G HA2 -0.199 3.762 3.960 0.001 0.000 0.206 33 G HA3 -0.199 3.762 3.960 0.001 0.000 0.206 33 G C 0.339 175.244 174.900 0.008 0.000 0.995 33 G CA -0.079 45.028 45.100 0.011 0.000 0.651 33 G HN 0.532 nan 8.290 nan 0.000 0.511 34 A N 0.083 122.906 122.820 0.004 0.000 2.351 34 A HA 0.670 4.990 4.320 0.001 0.000 0.257 34 A C 0.496 178.076 177.584 -0.008 0.000 1.087 34 A CA 0.337 52.375 52.037 0.001 0.000 0.798 34 A CB 0.688 19.689 19.000 0.001 0.000 1.033 34 A HN 0.504 nan 8.150 nan 0.000 0.488 35 Q N 1.426 121.222 119.800 -0.007 0.000 2.307 35 Q HA 0.551 4.892 4.340 0.001 0.000 0.262 35 Q C -1.603 174.388 176.000 -0.016 0.000 0.961 35 Q CA -0.268 55.528 55.803 -0.012 0.000 0.882 35 Q CB 0.891 29.624 28.738 -0.008 0.000 1.264 35 Q HN 0.705 nan 8.270 nan 0.000 0.446 36 L N 2.956 124.165 121.223 -0.023 0.000 2.331 36 L HA 0.628 4.968 4.340 0.001 0.000 0.275 36 L C -0.391 176.465 176.870 -0.022 0.000 1.022 36 L CA -1.112 53.713 54.840 -0.025 0.000 0.812 36 L CB 1.839 43.875 42.059 -0.038 0.000 1.257 36 L HN 0.294 nan 8.230 nan 0.000 0.435 37 V N 3.669 123.572 119.914 -0.020 0.000 2.495 37 V HA 0.468 4.588 4.120 0.001 0.000 0.298 37 V C 0.046 176.130 176.094 -0.018 0.000 1.031 37 V CA -0.466 61.823 62.300 -0.019 0.000 0.871 37 V CB 2.030 33.843 31.823 -0.017 0.000 0.988 37 V HN 0.506 nan 8.190 nan 0.000 0.432 38 L N 4.023 125.237 121.223 -0.016 0.000 2.334 38 L HA 0.795 5.135 4.340 0.001 0.000 0.272 38 L C 0.343 177.210 176.870 -0.005 0.000 1.020 38 L CA -0.364 54.470 54.840 -0.010 0.000 0.812 38 L CB 2.213 44.266 42.059 -0.009 0.000 1.264 38 L HN 0.803 nan 8.230 nan 0.000 0.439 39 T N -1.183 113.373 114.554 0.003 0.000 2.908 39 T HA 0.848 5.198 4.350 0.001 0.000 0.290 39 T C -0.350 174.368 174.700 0.031 0.000 1.034 39 T CA -0.666 61.440 62.100 0.010 0.000 1.010 39 T CB 2.150 71.023 68.868 0.008 0.000 1.068 39 T HN 0.789 nan 8.240 nan 0.000 0.481 40 G N 0.429 109.259 108.800 0.049 0.000 2.660 40 G HA2 0.588 4.549 3.960 0.001 0.000 0.294 40 G HA3 0.588 4.549 3.960 0.001 0.000 0.294 40 G C -0.717 174.269 174.900 0.142 0.000 1.369 40 G CA -0.989 44.157 45.100 0.077 0.000 0.912 40 G HN 0.809 nan 8.290 nan 0.000 0.479 41 F N 0.752 120.696 119.950 -0.010 0.000 2.414 41 F HA 0.231 4.758 4.527 -0.000 0.000 0.255 41 F C 1.841 177.637 175.800 -0.007 0.000 1.032 41 F CA 0.986 58.982 58.000 -0.006 0.000 1.049 41 F CB 0.852 39.833 39.000 -0.033 0.000 1.140 41 F HN 0.410 nan 8.300 nan 0.000 0.643 42 D N -0.840 118.995 120.400 -0.941 0.000 2.407 42 D HA 0.109 4.750 4.640 0.001 0.000 0.208 42 D C 0.230 176.278 176.300 -0.420 0.000 1.083 42 D CA 0.158 53.568 54.000 -0.984 0.000 0.844 42 D CB -0.008 39.919 40.800 -1.455 0.000 0.967 42 D HN 0.085 nan 8.370 nan 0.000 0.506 43 R N 1.220 121.564 120.500 -0.259 0.000 2.681 43 R HA 0.218 4.558 4.340 0.001 0.000 0.277 43 R C 0.817 177.063 176.300 -0.089 0.000 1.563 43 R CA -0.416 55.595 56.100 -0.147 0.000 1.673 43 R CB 0.513 30.744 30.300 -0.114 0.000 1.258 43 R HN 0.054 nan 8.270 nan 0.000 0.650 44 L N 0.371 121.544 121.223 -0.084 0.000 2.046 44 L HA -0.087 4.253 4.340 0.001 0.000 0.208 44 L C 2.185 179.035 176.870 -0.034 0.000 1.077 44 L CA 1.606 56.417 54.840 -0.048 0.000 0.747 44 L CB -0.507 41.525 42.059 -0.046 0.000 0.896 44 L HN 0.233 nan 8.230 nan 0.000 0.432 45 R N 0.012 120.488 120.500 -0.039 0.000 2.081 45 R HA -0.178 4.162 4.340 0.001 0.000 0.235 45 R C 2.146 178.432 176.300 -0.023 0.000 1.131 45 R CA 1.199 57.281 56.100 -0.029 0.000 0.960 45 R CB -0.786 29.494 30.300 -0.032 0.000 0.856 45 R HN 0.275 nan 8.270 nan 0.000 0.436 46 L N -0.137 121.069 121.223 -0.029 0.000 2.017 46 L HA -0.122 4.218 4.340 0.001 0.000 0.208 46 L C 1.741 178.606 176.870 -0.008 0.000 1.073 46 L CA 2.200 57.026 54.840 -0.023 0.000 0.745 46 L CB -1.109 40.931 42.059 -0.031 0.000 0.894 46 L HN 0.157 nan 8.230 nan 0.000 0.432 47 T N -0.668 113.885 114.554 -0.003 0.000 2.684 47 T HA -0.276 4.074 4.350 0.001 0.000 0.267 47 T C 1.799 176.517 174.700 0.029 0.000 1.036 47 T CA 1.827 63.940 62.100 0.022 0.000 1.148 47 T CB -0.306 68.575 68.868 0.022 0.000 0.863 47 T HN 0.426 nan 8.240 nan 0.000 0.436 48 Q N 1.202 121.009 119.800 0.012 0.000 2.061 48 Q HA -0.076 4.265 4.340 0.001 0.000 0.204 48 Q C 2.351 178.363 176.000 0.020 0.000 0.984 48 Q CA 1.550 57.361 55.803 0.012 0.000 0.846 48 Q CB -0.325 28.413 28.738 -0.001 0.000 0.902 48 Q HN 0.288 nan 8.270 nan 0.000 0.421 49 R N -0.084 120.422 120.500 0.010 0.000 2.096 49 R HA -0.097 4.243 4.340 0.001 0.000 0.235 49 R C 1.901 178.213 176.300 0.020 0.000 1.127 49 R CA 1.298 57.403 56.100 0.008 0.000 0.968 49 R CB -0.321 29.975 30.300 -0.006 0.000 0.861 49 R HN 0.359 nan 8.270 nan 0.000 0.440 50 I N 1.261 121.847 120.570 0.026 0.000 2.179 50 I HA -0.216 3.954 4.170 0.001 0.000 0.242 50 I C 2.325 178.545 176.117 0.172 0.000 1.088 50 I CA 1.993 63.319 61.300 0.045 0.000 1.357 50 I CB -1.669 36.348 38.000 0.029 0.000 1.051 50 I HN 0.271 nan 8.210 nan 0.000 0.409 51 T N -2.258 112.385 114.554 0.147 0.000 3.035 51 T HA -0.084 4.266 4.350 0.001 0.000 0.268 51 T C 1.382 176.140 174.700 0.095 0.000 1.109 51 T CA 0.662 62.850 62.100 0.147 0.000 1.119 51 T CB -0.333 68.576 68.868 0.068 0.000 0.900 51 T HN 0.172 nan 8.240 nan 0.000 0.503 52 D N 1.679 122.124 120.400 0.075 0.000 2.221 52 D HA -0.055 4.585 4.640 0.001 0.000 0.204 52 D C 2.115 178.454 176.300 0.064 0.000 0.982 52 D CA 0.825 54.854 54.000 0.049 0.000 0.857 52 D CB -0.160 40.659 40.800 0.031 0.000 0.934 52 D HN 0.309 nan 8.370 nan 0.000 0.475 53 R N -0.217 120.356 120.500 0.122 0.000 2.276 53 R HA 0.069 4.409 4.340 0.001 0.000 0.203 53 R C 0.273 176.665 176.300 0.154 0.000 1.017 53 R CA -0.182 56.010 56.100 0.154 0.000 1.010 53 R CB -0.253 30.170 30.300 0.205 0.000 0.900 53 R HN 0.049 nan 8.270 nan 0.000 0.469 54 L N 1.539 122.808 121.223 0.077 0.000 2.529 54 L HA 0.017 4.357 4.340 0.001 0.000 0.287 54 L C -1.246 175.594 176.870 -0.049 0.000 1.241 54 L CA -1.214 53.569 54.840 -0.095 0.000 0.857 54 L CB 0.213 42.174 42.059 -0.164 0.000 1.113 54 L HN 0.017 nan 8.230 nan 0.000 0.504 55 P HA -0.088 nan 4.420 nan 0.000 0.219 55 P C -0.403 176.879 177.300 -0.029 0.000 1.144 55 P CA 1.381 64.459 63.100 -0.036 0.000 0.806 55 P CB 0.295 31.969 31.700 -0.044 0.000 0.771 56 A N -2.190 120.606 122.820 -0.040 0.000 2.594 56 A HA 0.526 4.846 4.320 0.001 0.000 0.291 56 A C -0.775 176.791 177.584 -0.030 0.000 1.105 56 A CA -0.751 51.269 52.037 -0.029 0.000 0.694 56 A CB 1.273 20.256 19.000 -0.029 0.000 1.291 56 A HN -0.236 nan 8.150 nan 0.000 0.410 57 K N 0.678 121.066 120.400 -0.020 0.000 2.185 57 K HA 0.687 5.008 4.320 0.001 0.000 0.271 57 K C -0.619 175.968 176.600 -0.021 0.000 1.013 57 K CA 0.312 56.589 56.287 -0.017 0.000 0.943 57 K CB 1.309 33.803 32.500 -0.010 0.000 0.998 57 K HN 1.251 nan 8.250 nan 0.000 0.468 58 A N 5.037 127.845 122.820 -0.021 0.000 2.459 58 A HA 0.471 4.791 4.320 0.001 0.000 0.296 58 A C -2.685 174.889 177.584 -0.017 0.000 1.039 58 A CA -1.453 50.571 52.037 -0.023 0.000 0.698 58 A CB 1.244 20.225 19.000 -0.033 0.000 1.261 58 A HN 0.545 nan 8.150 nan 0.000 0.405 59 P HA 0.264 nan 4.420 nan 0.000 0.265 59 P C -0.748 176.542 177.300 -0.016 0.000 1.193 59 P CA 0.104 63.194 63.100 -0.016 0.000 0.765 59 P CB 0.629 32.319 31.700 -0.016 0.000 0.823 60 L N 4.601 125.815 121.223 -0.015 0.000 2.313 60 L HA 0.456 4.797 4.340 0.001 0.000 0.283 60 L C -1.044 175.813 176.870 -0.022 0.000 1.013 60 L CA -0.416 54.416 54.840 -0.014 0.000 0.816 60 L CB 0.857 42.911 42.059 -0.009 0.000 1.236 60 L HN 0.224 nan 8.230 nan 0.000 0.419 61 L N 3.720 124.928 121.223 -0.023 0.000 2.342 61 L HA 0.547 4.887 4.340 0.001 0.000 0.271 61 L C -0.162 176.682 176.870 -0.044 0.000 1.008 61 L CA -0.753 54.063 54.840 -0.040 0.000 0.818 61 L CB 2.022 44.058 42.059 -0.038 0.000 1.296 61 L HN 0.620 nan 8.230 nan 0.000 0.427 62 E N 2.330 122.478 120.200 -0.087 0.000 2.259 62 E HA 0.411 4.761 4.350 0.001 0.000 0.281 62 E C -1.521 175.013 176.600 -0.109 0.000 1.027 62 E CA -0.595 55.748 56.400 -0.095 0.000 0.838 62 E CB 1.414 31.011 29.700 -0.171 0.000 1.066 62 E HN 0.343 nan 8.360 nan 0.000 0.401 63 L N 5.154 126.419 121.223 0.069 0.000 2.555 63 L HA 0.279 4.619 4.340 0.001 0.000 0.264 63 L C -1.685 175.365 176.870 0.300 0.000 0.972 63 L CA -0.505 54.447 54.840 0.187 0.000 0.876 63 L CB 1.726 43.831 42.059 0.078 0.000 1.216 63 L HN 0.420 nan 8.230 nan 0.000 0.415 64 D N 3.862 124.568 120.400 0.511 0.000 2.428 64 D HA 0.141 4.782 4.640 0.001 0.000 0.221 64 D C 1.079 177.327 176.300 -0.086 0.000 1.123 64 D CA -0.123 53.946 54.000 0.116 0.000 0.869 64 D CB 1.548 42.428 40.800 0.133 0.000 1.032 64 D HN 0.354 nan 8.370 nan 0.000 0.506 65 V N 3.948 123.759 119.914 -0.171 0.000 2.636 65 V HA -0.254 3.867 4.120 0.001 0.000 0.258 65 V C 1.983 177.973 176.094 -0.173 0.000 1.092 65 V CA 1.888 64.117 62.300 -0.118 0.000 1.110 65 V CB -0.340 31.413 31.823 -0.117 0.000 0.685 65 V HN 0.653 nan 8.190 nan 0.000 0.481 66 Q N -0.927 118.663 119.800 -0.349 0.000 2.425 66 Q HA 0.050 4.391 4.340 0.001 0.000 0.204 66 Q C 0.848 176.742 176.000 -0.176 0.000 0.933 66 Q CA -0.125 55.432 55.803 -0.410 0.000 0.939 66 Q CB 0.074 28.495 28.738 -0.528 0.000 1.044 66 Q HN 0.509 nan 8.270 nan 0.000 0.513 67 N N 1.457 120.033 118.700 -0.207 0.000 2.420 67 N HA -0.016 4.725 4.740 0.001 0.000 0.249 67 N C 0.455 175.915 175.510 -0.083 0.000 1.033 67 N CA 0.196 53.096 53.050 -0.250 0.000 0.944 67 N CB 1.036 39.080 38.487 -0.738 0.000 1.113 67 N HN 0.032 nan 8.380 nan 0.000 0.502 68 E N 1.919 122.111 120.200 -0.013 0.000 2.153 68 E HA -0.187 4.164 4.350 0.001 0.000 0.194 68 E C 1.087 177.722 176.600 0.058 0.000 0.988 68 E CA 0.773 57.201 56.400 0.047 0.000 0.811 68 E CB 0.255 29.987 29.700 0.053 0.000 0.746 68 E HN 0.711 nan 8.360 nan 0.000 0.466 69 E N 0.840 121.072 120.200 0.054 0.000 2.106 69 E HA -0.187 4.163 4.350 0.001 0.000 0.192 69 E C 1.776 178.485 176.600 0.181 0.000 0.984 69 E CA 0.931 57.392 56.400 0.101 0.000 0.806 69 E CB -0.166 29.595 29.700 0.101 0.000 0.750 69 E HN 0.548 nan 8.360 nan 0.000 0.458 70 H N 0.028 119.112 119.070 0.023 0.000 2.387 70 H HA -0.101 4.455 4.556 0.001 0.000 0.299 70 H C 2.411 177.748 175.328 0.015 0.000 1.099 70 H CA 1.191 57.251 56.048 0.020 0.000 1.315 70 H CB 0.199 29.975 29.762 0.024 0.000 1.380 70 H HN 0.152 nan 8.280 nan 0.000 0.513 71 L N 0.110 121.427 121.223 0.157 0.000 2.109 71 L HA -0.079 4.261 4.340 0.001 0.000 0.207 71 L C 2.915 179.820 176.870 0.057 0.000 1.086 71 L CA 0.668 55.560 54.840 0.086 0.000 0.760 71 L CB -0.283 41.823 42.059 0.078 0.000 0.910 71 L HN 0.253 nan 8.230 nan 0.000 0.437 72 A N -0.015 122.843 122.820 0.064 0.000 1.933 72 A HA -0.210 4.110 4.320 0.001 0.000 0.218 72 A C 2.449 180.054 177.584 0.035 0.000 1.175 72 A CA 2.094 54.158 52.037 0.045 0.000 0.628 72 A CB -0.608 18.421 19.000 0.048 0.000 0.814 72 A HN 0.507 nan 8.150 nan 0.000 0.444 73 S N -1.163 114.561 115.700 0.041 0.000 2.524 73 S HA 0.083 4.553 4.470 0.001 0.000 0.216 73 S C 1.642 176.246 174.600 0.006 0.000 0.987 73 S CA 0.666 58.878 58.200 0.021 0.000 0.909 73 S CB -0.297 62.914 63.200 0.019 0.000 0.781 73 S HN 0.337 nan 8.310 nan 0.000 0.521 74 L N 2.458 123.688 121.223 0.011 0.000 2.012 74 L HA 0.087 4.427 4.340 0.001 0.000 0.210 74 L C 2.668 179.531 176.870 -0.012 0.000 1.073 74 L CA 2.010 56.848 54.840 -0.003 0.000 0.748 74 L CB -1.221 40.841 42.059 0.005 0.000 0.891 74 L HN 0.354 nan 8.230 nan 0.000 0.431 75 A N -0.689 122.124 122.820 -0.012 0.000 1.933 75 A HA -0.066 4.255 4.320 0.001 0.000 0.218 75 A C 2.330 179.906 177.584 -0.013 0.000 1.175 75 A CA 1.555 53.581 52.037 -0.018 0.000 0.628 75 A CB -1.588 17.400 19.000 -0.020 0.000 0.814 75 A HN 0.553 nan 8.150 nan 0.000 0.444 76 G N -0.372 108.424 108.800 -0.008 0.000 2.421 76 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 76 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 76 G C 1.744 176.637 174.900 -0.011 0.000 1.171 76 G CA 0.879 45.975 45.100 -0.006 0.000 0.775 76 G HN 0.576 nan 8.290 nan 0.000 0.543 77 R N -0.176 120.315 120.500 -0.015 0.000 2.105 77 R HA -0.054 4.287 4.340 0.001 0.000 0.239 77 R C 2.604 178.892 176.300 -0.021 0.000 1.135 77 R CA 1.258 57.345 56.100 -0.022 0.000 0.967 77 R CB -0.587 29.693 30.300 -0.032 0.000 0.861 77 R HN 0.325 nan 8.270 nan 0.000 0.442 78 V N 0.481 120.384 119.914 -0.020 0.000 2.427 78 V HA -0.195 3.926 4.120 0.001 0.000 0.248 78 V C 2.105 178.190 176.094 -0.015 0.000 1.051 78 V CA 2.054 64.343 62.300 -0.019 0.000 1.048 78 V CB -0.486 31.324 31.823 -0.021 0.000 0.666 78 V HN 0.386 nan 8.190 nan 0.000 0.456 79 T N -0.599 113.947 114.554 -0.013 0.000 2.777 79 T HA -0.210 4.141 4.350 0.001 0.000 0.266 79 T C 1.846 176.541 174.700 -0.009 0.000 1.040 79 T CA 1.641 63.735 62.100 -0.009 0.000 1.141 79 T CB -0.154 68.710 68.868 -0.006 0.000 0.868 79 T HN 0.585 nan 8.240 nan 0.000 0.444 80 E N 0.957 121.151 120.200 -0.010 0.000 2.070 80 E HA -0.184 4.166 4.350 0.001 0.000 0.197 80 E C 2.342 178.935 176.600 -0.011 0.000 1.004 80 E CA 1.264 57.658 56.400 -0.010 0.000 0.805 80 E CB -0.221 29.471 29.700 -0.012 0.000 0.744 80 E HN 0.485 nan 8.360 nan 0.000 0.451 81 A N 0.836 123.648 122.820 -0.013 0.000 1.969 81 A HA -0.105 4.216 4.320 0.001 0.000 0.218 81 A C 2.133 179.710 177.584 -0.012 0.000 1.169 81 A CA 1.417 53.446 52.037 -0.014 0.000 0.635 81 A CB -0.611 18.379 19.000 -0.016 0.000 0.810 81 A HN 0.543 nan 8.150 nan 0.000 0.445 82 I N -4.752 115.812 120.570 -0.011 0.000 3.968 82 I HA 0.500 4.671 4.170 0.001 0.000 0.328 82 I C 0.806 176.919 176.117 -0.007 0.000 1.290 82 I CA 0.305 61.600 61.300 -0.009 0.000 1.163 82 I CB -0.256 37.738 38.000 -0.009 0.000 1.024 82 I HN 0.377 nan 8.210 nan 0.000 0.413 83 G N 2.123 110.919 108.800 -0.006 0.000 2.879 83 G HA2 0.075 4.035 3.960 0.001 0.000 0.686 83 G HA3 0.075 4.035 3.960 0.001 0.000 0.686 83 G C -0.042 174.856 174.900 -0.003 0.000 1.115 83 G CA -0.521 44.576 45.100 -0.005 0.000 0.770 83 G HN 0.870 nan 8.290 nan 0.000 0.601 84 A N 0.880 123.698 122.820 -0.002 0.000 2.587 84 A HA 0.610 4.931 4.320 0.001 0.000 0.233 84 A C 2.243 179.828 177.584 0.001 0.000 1.049 84 A CA 2.400 54.437 52.037 -0.001 0.000 0.754 84 A CB -0.093 18.907 19.000 -0.000 0.000 0.977 84 A HN 3.007 nan 8.150 nan 0.000 0.509 85 G N 1.622 110.424 108.800 0.002 0.000 2.189 85 G HA2 -0.251 3.709 3.960 0.001 0.000 0.267 85 G HA3 -0.251 3.709 3.960 0.001 0.000 0.267 85 G C 0.191 175.093 174.900 0.003 0.000 0.975 85 G CA 0.466 45.568 45.100 0.003 0.000 0.644 85 G HN 0.890 nan 8.290 nan 0.000 0.537 86 N N 0.471 119.171 118.700 0.001 0.000 2.456 86 N HA 0.589 5.330 4.740 0.001 0.000 0.296 86 N C 0.035 175.544 175.510 -0.001 0.000 1.102 86 N CA -0.060 52.990 53.050 0.000 0.000 0.924 86 N CB 1.352 39.838 38.487 -0.002 0.000 1.186 86 N HN 0.373 nan 8.380 nan 0.000 0.492 87 K N 0.787 121.187 120.400 -0.000 0.000 2.350 87 K HA 0.525 4.845 4.320 0.001 0.000 0.241 87 K C -0.398 176.198 176.600 -0.007 0.000 0.994 87 K CA -0.772 55.514 56.287 -0.003 0.000 0.839 87 K CB 1.813 34.315 32.500 0.004 0.000 1.244 87 K HN 0.259 nan 8.250 nan 0.000 0.443 88 L N 1.726 122.941 121.223 -0.013 0.000 2.397 88 L HA 0.097 4.437 4.340 0.001 0.000 0.271 88 L C 0.723 177.586 176.870 -0.012 0.000 1.148 88 L CA 0.002 54.833 54.840 -0.016 0.000 0.825 88 L CB 0.481 42.524 42.059 -0.027 0.000 1.117 88 L HN 0.646 nan 8.230 nan 0.000 0.456 89 D N 1.649 122.045 120.400 -0.007 0.000 2.366 89 D HA 0.136 4.777 4.640 0.001 0.000 0.205 89 D C 0.672 176.970 176.300 -0.003 0.000 1.022 89 D CA 0.419 54.417 54.000 -0.003 0.000 0.868 89 D CB 1.079 41.879 40.800 0.001 0.000 0.953 89 D HN 0.673 nan 8.370 nan 0.000 0.514 90 G N 0.259 109.056 108.800 -0.005 0.000 2.719 90 G HA2 0.489 4.449 3.960 0.001 0.000 0.298 90 G HA3 0.489 4.449 3.960 0.001 0.000 0.298 90 G C -1.396 173.502 174.900 -0.003 0.000 1.411 90 G CA -0.329 44.773 45.100 0.003 0.000 0.991 90 G HN -0.068 nan 8.290 nan 0.000 0.509 91 V N 1.443 121.358 119.914 0.001 0.000 2.577 91 V HA 0.561 4.681 4.120 0.001 0.000 0.303 91 V C -0.465 175.656 176.094 0.045 0.000 1.042 91 V CA -0.745 61.556 62.300 0.001 0.000 0.872 91 V CB 1.881 33.681 31.823 -0.040 0.000 0.998 91 V HN 0.642 nan 8.190 nan 0.000 0.423 92 V N 3.813 123.763 119.914 0.060 0.000 2.384 92 V HA 0.386 4.507 4.120 0.001 0.000 0.287 92 V C -0.427 175.749 176.094 0.138 0.000 1.020 92 V CA -0.660 61.705 62.300 0.108 0.000 0.850 92 V CB 1.424 33.296 31.823 0.081 0.000 0.987 92 V HN 0.967 nan 8.190 nan 0.000 0.436 93 H N 3.183 122.328 119.070 0.124 0.000 2.594 93 H HA 0.512 5.068 4.556 0.000 0.000 0.304 93 H C 0.190 175.603 175.328 0.141 0.000 1.068 93 H CA 0.125 56.263 56.048 0.150 0.000 1.308 93 H CB 1.247 31.191 29.762 0.304 0.000 1.409 93 H HN 0.630 nan 8.280 nan 0.000 0.460 94 S N 6.609 122.294 115.700 -0.025 0.000 2.399 94 S HA 0.318 4.789 4.470 0.001 0.000 0.198 94 S C -1.062 173.521 174.600 -0.028 0.000 1.294 94 S CA -0.528 57.709 58.200 0.061 0.000 1.237 94 S CB -0.484 62.763 63.200 0.078 0.000 1.286 94 S HN 0.607 nan 8.310 nan 0.000 0.404 95 I N 1.600 122.077 120.570 -0.155 0.000 2.465 95 I HA 0.736 4.907 4.170 0.001 0.000 0.291 95 I C 0.255 176.426 176.117 0.092 0.000 1.014 95 I CA -0.704 60.505 61.300 -0.151 0.000 1.093 95 I CB 2.206 39.925 38.000 -0.470 0.000 1.267 95 I HN 0.479 nan 8.210 nan 0.000 0.431 96 G N 5.327 114.204 108.800 0.128 0.000 2.733 96 G HA2 0.640 4.600 3.960 0.001 0.000 0.297 96 G HA3 0.640 4.600 3.960 0.001 0.000 0.297 96 G C -2.115 172.934 174.900 0.247 0.000 1.452 96 G CA -0.413 44.800 45.100 0.189 0.000 0.940 96 G HN 0.420 nan 8.290 nan 0.000 0.547 97 F N 1.502 121.489 119.950 0.062 0.000 2.672 97 F HA 0.788 5.314 4.527 -0.001 0.000 0.311 97 F C -1.532 174.303 175.800 0.060 0.000 1.113 97 F CA -1.066 56.963 58.000 0.047 0.000 0.996 97 F CB 2.461 41.468 39.000 0.013 0.000 1.286 97 F HN 0.641 nan 8.300 nan 0.000 0.441 98 M N 7.658 126.694 119.600 -0.941 0.000 2.238 98 M HA 0.539 5.019 4.480 0.001 0.000 0.278 98 M C -2.853 172.832 176.300 -1.025 0.000 1.040 98 M CA -2.285 52.612 55.300 -0.672 0.000 0.969 98 M CB 1.880 34.355 32.600 -0.207 0.000 1.694 98 M HN 0.225 nan 8.290 nan 0.000 0.472 99 P HA 0.060 nan 4.420 nan 0.000 0.267 99 P C -0.003 177.171 177.300 -0.209 0.000 1.201 99 P CA 0.147 63.053 63.100 -0.324 0.000 0.775 99 P CB 0.476 32.133 31.700 -0.072 0.000 0.854 100 Q N 0.736 120.476 119.800 -0.099 0.000 2.181 100 Q HA -0.168 4.172 4.340 0.001 0.000 0.205 100 Q C 1.788 177.775 176.000 -0.022 0.000 0.980 100 Q CA 2.213 57.984 55.803 -0.052 0.000 0.862 100 Q CB -0.732 28.001 28.738 -0.009 0.000 0.905 100 Q HN 0.673 nan 8.270 nan 0.000 0.429 101 T N -2.472 112.069 114.554 -0.021 0.000 2.929 101 T HA -0.094 4.256 4.350 0.001 0.000 0.271 101 T C 1.716 176.436 174.700 0.033 0.000 1.085 101 T CA 1.159 63.258 62.100 -0.001 0.000 1.125 101 T CB -0.399 68.451 68.868 -0.030 0.000 0.874 101 T HN 0.350 nan 8.240 nan 0.000 0.494 102 G N 0.096 108.906 108.800 0.018 0.000 2.920 102 G HA2 0.475 4.436 3.960 0.001 0.000 0.208 102 G HA3 0.475 4.436 3.960 0.001 0.000 0.208 102 G C 0.314 175.372 174.900 0.263 0.000 1.159 102 G CA -0.307 44.899 45.100 0.176 0.000 0.784 102 G HN 0.462 nan 8.290 nan 0.000 0.535 103 M N -1.683 117.989 119.600 0.121 0.000 2.667 103 M HA 0.524 5.005 4.480 0.001 0.000 0.286 103 M C 0.950 177.275 176.300 0.041 0.000 1.270 103 M CA 0.046 55.392 55.300 0.078 0.000 0.826 103 M CB 2.198 34.799 32.600 0.001 0.000 1.743 103 M HN 0.286 nan 8.290 nan 0.000 0.460 104 G N 1.098 109.897 108.800 -0.002 0.000 2.583 104 G HA2 -0.272 3.689 3.960 0.001 0.000 0.292 104 G HA3 -0.272 3.689 3.960 0.001 0.000 0.292 104 G C 0.418 175.323 174.900 0.008 0.000 1.203 104 G CA 0.154 45.238 45.100 -0.027 0.000 0.987 104 G HN 0.607 nan 8.290 nan 0.000 0.554 105 I N 2.742 123.315 120.570 0.005 0.000 2.676 105 I HA 0.002 4.172 4.170 0.001 0.000 0.259 105 I C 1.559 177.698 176.117 0.038 0.000 1.194 105 I CA 0.430 61.740 61.300 0.017 0.000 1.473 105 I CB -1.357 36.648 38.000 0.009 0.000 1.096 105 I HN 0.545 nan 8.210 nan 0.000 0.443 106 N N 3.235 121.964 118.700 0.047 0.000 2.414 106 N HA -0.035 4.705 4.740 0.001 0.000 0.268 106 N C -2.344 173.227 175.510 0.101 0.000 1.286 106 N CA -0.937 52.153 53.050 0.068 0.000 0.896 106 N CB 0.745 39.270 38.487 0.064 0.000 1.093 106 N HN -0.045 nan 8.380 nan 0.000 0.480 107 P HA -0.075 nan 4.420 nan 0.000 0.262 107 P C 0.516 177.926 177.300 0.185 0.000 1.182 107 P CA 0.046 63.215 63.100 0.115 0.000 0.761 107 P CB 0.202 31.975 31.700 0.121 0.000 0.795 108 F N 3.644 123.579 119.950 -0.025 0.000 2.115 108 F HA -0.267 4.261 4.527 0.002 0.000 0.300 108 F C 1.587 177.598 175.800 0.351 0.000 1.092 108 F CA 1.657 59.676 58.000 0.032 0.000 1.245 108 F CB -0.312 38.496 39.000 -0.320 0.000 0.995 108 F HN 0.173 nan 8.300 nan 0.000 0.481 109 F N 0.593 120.719 119.950 0.294 0.000 2.451 109 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 109 F C 1.939 177.807 175.800 0.114 0.000 1.101 109 F CA 0.926 59.042 58.000 0.195 0.000 1.436 109 F CB -1.026 38.086 39.000 0.186 0.000 1.074 109 F HN 0.041 nan 8.300 nan 0.000 0.553 110 D N -0.296 120.273 120.400 0.281 0.000 2.350 110 D HA 0.152 4.792 4.640 0.001 0.000 0.213 110 D C 0.963 177.303 176.300 0.067 0.000 1.031 110 D CA 0.220 54.312 54.000 0.154 0.000 0.861 110 D CB -0.139 40.738 40.800 0.128 0.000 0.926 110 D HN 0.033 nan 8.370 nan 0.000 0.520 111 A N 2.340 125.185 122.820 0.042 0.000 2.484 111 A HA 0.332 4.652 4.320 0.001 0.000 0.268 111 A C -2.167 175.286 177.584 -0.219 0.000 1.114 111 A CA -0.845 51.106 52.037 -0.143 0.000 0.780 111 A CB -0.084 18.696 19.000 -0.366 0.000 1.061 111 A HN -0.074 nan 8.150 nan 0.000 0.505 112 P HA 0.036 nan 4.420 nan 0.000 0.271 112 P C 0.497 177.678 177.300 -0.199 0.000 1.216 112 P CA -0.143 62.882 63.100 -0.124 0.000 0.776 112 P CB 0.333 31.985 31.700 -0.080 0.000 0.881 113 Y N 3.533 123.690 120.300 -0.239 0.000 2.139 113 Y HA -0.321 4.230 4.550 0.001 0.000 0.282 113 Y C 2.362 178.140 175.900 -0.202 0.000 1.179 113 Y CA 2.379 60.322 58.100 -0.260 0.000 1.161 113 Y CB -1.080 37.271 38.460 -0.182 0.000 0.970 113 Y HN 0.461 nan 8.280 nan 0.000 0.511 114 A N -0.140 122.520 122.820 -0.266 0.000 1.948 114 A HA -0.244 4.076 4.320 0.001 0.000 0.220 114 A C 2.001 179.410 177.584 -0.292 0.000 1.177 114 A CA 2.192 54.072 52.037 -0.260 0.000 0.636 114 A CB -0.839 18.098 19.000 -0.106 0.000 0.815 114 A HN 0.524 nan 8.150 nan 0.000 0.449 115 D N -0.553 119.686 120.400 -0.269 0.000 2.097 115 D HA -0.071 4.569 4.640 0.001 0.000 0.197 115 D C 2.137 178.255 176.300 -0.304 0.000 0.984 115 D CA 1.398 55.266 54.000 -0.220 0.000 0.826 115 D CB -0.454 40.230 40.800 -0.192 0.000 0.973 115 D HN 0.198 nan 8.370 nan 0.000 0.460 116 V N 0.559 120.172 119.914 -0.502 0.000 2.295 116 V HA -0.233 3.888 4.120 0.001 0.000 0.246 116 V C 2.567 178.394 176.094 -0.445 0.000 1.049 116 V CA 1.906 63.875 62.300 -0.551 0.000 1.024 116 V CB -0.713 30.572 31.823 -0.897 0.000 0.648 116 V HN 0.187 nan 8.190 nan 0.000 0.447 117 S N -0.628 114.618 115.700 -0.757 0.000 2.365 117 S HA -0.324 4.146 4.470 0.001 0.000 0.225 117 S C 2.150 176.632 174.600 -0.198 0.000 1.039 117 S CA 2.382 60.237 58.200 -0.575 0.000 1.033 117 S CB -0.325 62.407 63.200 -0.779 0.000 0.887 117 S HN 0.613 nan 8.310 nan 0.000 0.447 118 K N -0.024 120.290 120.400 -0.143 0.000 2.057 118 K HA -0.070 4.251 4.320 0.001 0.000 0.207 118 K C 2.165 178.828 176.600 0.106 0.000 1.049 118 K CA 1.450 57.752 56.287 0.025 0.000 0.931 118 K CB -0.830 31.697 32.500 0.044 0.000 0.714 118 K HN 0.444 nan 8.250 nan 0.000 0.440 119 G N 1.134 109.964 108.800 0.050 0.000 2.418 119 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 119 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 119 G C 1.486 176.462 174.900 0.127 0.000 1.158 119 G CA 0.863 46.013 45.100 0.084 0.000 0.771 119 G HN 0.272 nan 8.290 nan 0.000 0.545 120 I N -0.461 120.167 120.570 0.097 0.000 2.353 120 I HA -0.109 4.061 4.170 0.001 0.000 0.248 120 I C 2.383 178.632 176.117 0.220 0.000 1.119 120 I CA 1.026 62.414 61.300 0.147 0.000 1.417 120 I CB -0.420 37.650 38.000 0.117 0.000 1.078 120 I HN 0.296 nan 8.210 nan 0.000 0.421 121 H N 1.221 120.331 119.070 0.067 0.000 2.265 121 H HA -0.222 4.334 4.556 0.000 0.000 0.295 121 H C 2.393 177.824 175.328 0.171 0.000 1.084 121 H CA 2.053 58.158 56.048 0.095 0.000 1.261 121 H CB 0.126 29.883 29.762 -0.008 0.000 1.360 121 H HN 0.191 nan 8.280 nan 0.000 0.487 122 I N -0.340 120.371 120.570 0.235 0.000 2.439 122 I HA -0.183 3.987 4.170 0.001 0.000 0.251 122 I C 2.201 178.461 176.117 0.239 0.000 1.139 122 I CA 0.962 62.340 61.300 0.129 0.000 1.438 122 I CB 0.070 38.104 38.000 0.058 0.000 1.085 122 I HN 0.218 nan 8.210 nan 0.000 0.427 123 S N -0.269 115.582 115.700 0.252 0.000 2.470 123 S HA 0.245 4.716 4.470 0.001 0.000 0.222 123 S C 1.603 176.338 174.600 0.225 0.000 1.024 123 S CA 0.744 59.097 58.200 0.255 0.000 0.931 123 S CB 0.511 63.829 63.200 0.196 0.000 0.791 123 S HN 0.498 nan 8.310 nan 0.000 0.513 124 A N -0.204 122.747 122.820 0.219 0.000 1.949 124 A HA 0.353 4.673 4.320 0.001 0.000 0.200 124 A C 1.558 179.263 177.584 0.202 0.000 1.832 124 A CA -0.016 52.117 52.037 0.160 0.000 1.004 124 A CB -1.039 18.056 19.000 0.157 0.000 1.102 124 A HN 0.336 nan 8.150 nan 0.000 0.595 125 Y N 2.579 122.961 120.300 0.137 0.000 2.165 125 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 125 Y C 2.760 178.761 175.900 0.169 0.000 1.155 125 Y CA 2.534 60.706 58.100 0.121 0.000 1.164 125 Y CB -0.122 38.374 38.460 0.059 0.000 0.978 125 Y HN 0.407 nan 8.280 nan 0.000 0.513 126 S N -1.009 114.889 115.700 0.331 0.000 2.440 126 S HA -0.313 4.158 4.470 0.001 0.000 0.238 126 S C 1.892 176.598 174.600 0.177 0.000 1.010 126 S CA 1.246 59.604 58.200 0.262 0.000 0.972 126 S CB -1.333 62.075 63.200 0.346 0.000 0.774 126 S HN 0.673 nan 8.310 nan 0.000 0.501 127 Y N 2.516 122.768 120.300 -0.081 0.000 2.181 127 Y HA 0.003 4.553 4.550 0.000 0.000 0.288 127 Y C 2.632 178.436 175.900 -0.160 0.000 1.146 127 Y CA 0.963 58.893 58.100 -0.283 0.000 1.164 127 Y CB -0.908 37.272 38.460 -0.466 0.000 0.982 127 Y HN 0.356 nan 8.280 nan 0.000 0.515 128 A N -0.595 122.136 122.820 -0.148 0.000 1.873 128 A HA -0.164 4.157 4.320 0.001 0.000 0.215 128 A C 2.407 179.811 177.584 -0.301 0.000 1.186 128 A CA 2.006 53.895 52.037 -0.246 0.000 0.616 128 A CB -1.269 17.548 19.000 -0.306 0.000 0.823 128 A HN 0.545 nan 8.150 nan 0.000 0.442 129 S N -0.872 114.618 115.700 -0.350 0.000 2.453 129 S HA -0.027 4.444 4.470 0.001 0.000 0.231 129 S C 1.937 176.469 174.600 -0.113 0.000 1.005 129 S CA 1.276 59.347 58.200 -0.215 0.000 0.949 129 S CB -0.454 62.669 63.200 -0.129 0.000 0.774 129 S HN 0.478 nan 8.310 nan 0.000 0.510 130 M N 1.295 120.827 119.600 -0.114 0.000 2.156 130 M HA 0.075 4.556 4.480 0.001 0.000 0.264 130 M C 2.720 178.913 176.300 -0.178 0.000 1.067 130 M CA 1.402 56.642 55.300 -0.101 0.000 1.131 130 M CB -0.660 31.915 32.600 -0.041 0.000 1.368 130 M HN 0.561 nan 8.290 nan 0.000 0.416 131 A N 0.337 122.990 122.820 -0.278 0.000 1.933 131 A HA -0.197 4.124 4.320 0.001 0.000 0.218 131 A C 2.129 179.585 177.584 -0.214 0.000 1.175 131 A CA 1.791 53.659 52.037 -0.281 0.000 0.628 131 A CB -0.614 18.185 19.000 -0.335 0.000 0.814 131 A HN 0.443 nan 8.150 nan 0.000 0.444 132 K N -0.207 120.093 120.400 -0.167 0.000 2.026 132 K HA -0.107 4.213 4.320 0.001 0.000 0.208 132 K C 2.162 178.701 176.600 -0.103 0.000 1.048 132 K CA 1.281 57.498 56.287 -0.117 0.000 0.929 132 K CB -0.347 32.104 32.500 -0.081 0.000 0.713 132 K HN 0.351 nan 8.250 nan 0.000 0.439 133 A N 0.836 123.604 122.820 -0.087 0.000 1.933 133 A HA -0.096 4.225 4.320 0.001 0.000 0.218 133 A C 1.979 179.512 177.584 -0.086 0.000 1.175 133 A CA 1.360 53.361 52.037 -0.061 0.000 0.628 133 A CB -0.299 18.679 19.000 -0.037 0.000 0.814 133 A HN 0.349 nan 8.150 nan 0.000 0.444 134 L N -1.497 119.649 121.223 -0.127 0.000 2.515 134 L HA 0.188 4.529 4.340 0.001 0.000 0.223 134 L C 2.136 178.886 176.870 -0.201 0.000 1.079 134 L CA -0.042 54.717 54.840 -0.134 0.000 0.857 134 L CB -0.172 41.818 42.059 -0.114 0.000 1.050 134 L HN 0.254 nan 8.230 nan 0.000 0.476 135 L N 0.731 121.760 121.223 -0.323 0.000 2.042 135 L HA -0.164 4.176 4.340 0.001 0.000 0.210 135 L C -0.311 176.218 176.870 -0.568 0.000 1.076 135 L CA 1.597 56.071 54.840 -0.611 0.000 0.749 135 L CB -1.470 39.977 42.059 -1.020 0.000 0.893 135 L HN 0.219 nan 8.230 nan 0.000 0.432 136 P HA -0.165 nan 4.420 nan 0.000 0.219 136 P C 1.028 178.322 177.300 -0.010 0.000 1.146 136 P CA 1.407 64.487 63.100 -0.033 0.000 0.808 136 P CB -0.135 31.567 31.700 0.003 0.000 0.779 137 I N -6.433 114.101 120.570 -0.060 0.000 3.736 137 I HA 0.367 4.538 4.170 0.001 0.000 0.338 137 I C 0.027 176.121 176.117 -0.037 0.000 1.558 137 I CA -0.247 61.036 61.300 -0.030 0.000 1.147 137 I CB -0.402 37.581 38.000 -0.027 0.000 1.275 137 I HN -0.268 nan 8.210 nan 0.000 0.454 138 M N 1.165 120.736 119.600 -0.048 0.000 2.456 138 M HA 0.444 4.924 4.480 0.001 0.000 0.324 138 M C -0.557 175.756 176.300 0.023 0.000 1.124 138 M CA -0.594 54.686 55.300 -0.032 0.000 0.959 138 M CB 1.682 34.235 32.600 -0.078 0.000 1.692 138 M HN 0.082 nan 8.290 nan 0.000 0.444 139 N N 2.591 121.302 118.700 0.019 0.000 2.508 139 N HA 0.309 5.050 4.740 0.001 0.000 0.264 139 N C -2.480 173.054 175.510 0.040 0.000 1.216 139 N CA -1.207 51.861 53.050 0.030 0.000 0.943 139 N CB 0.107 38.602 38.487 0.013 0.000 1.113 139 N HN 0.260 nan 8.380 nan 0.000 0.447 140 P HA 0.037 nan 4.420 nan 0.000 0.266 140 P C 0.792 178.101 177.300 0.015 0.000 1.193 140 P CA 0.678 63.799 63.100 0.035 0.000 0.770 140 P CB 0.371 32.083 31.700 0.019 0.000 0.836 141 G N 1.014 109.820 108.800 0.009 0.000 2.184 141 G HA2 -0.193 3.767 3.960 0.001 0.000 0.264 141 G HA3 -0.193 3.767 3.960 0.001 0.000 0.264 141 G C 0.706 175.603 174.900 -0.004 0.000 0.975 141 G CA 0.008 45.102 45.100 -0.009 0.000 0.642 141 G HN 0.900 nan 8.290 nan 0.000 0.536 142 G N -0.720 108.085 108.800 0.008 0.000 2.683 142 G HA2 0.541 4.502 3.960 0.001 0.000 0.260 142 G HA3 0.541 4.502 3.960 0.001 0.000 0.260 142 G C 0.089 174.994 174.900 0.008 0.000 1.238 142 G CA 0.909 46.012 45.100 0.005 0.000 0.934 142 G HN 1.403 nan 8.290 nan 0.000 0.534 143 S N -1.085 114.620 115.700 0.008 0.000 2.649 143 S HA 0.480 4.950 4.470 0.001 0.000 0.274 143 S C -0.778 173.836 174.600 0.023 0.000 1.176 143 S CA -0.710 57.503 58.200 0.022 0.000 0.988 143 S CB 0.507 63.725 63.200 0.030 0.000 1.071 143 S HN 0.469 nan 8.310 nan 0.000 0.478 144 I N 4.224 124.814 120.570 0.033 0.000 2.377 144 I HA 0.595 4.765 4.170 0.001 0.000 0.293 144 I C -0.741 175.462 176.117 0.143 0.000 0.987 144 I CA -0.966 60.361 61.300 0.045 0.000 1.185 144 I CB 1.934 39.911 38.000 -0.038 0.000 1.341 144 I HN 0.290 nan 8.210 nan 0.000 0.455 145 V N 4.656 124.677 119.914 0.178 0.000 2.531 145 V HA 0.705 4.826 4.120 0.001 0.000 0.301 145 V C 0.320 176.594 176.094 0.300 0.000 1.034 145 V CA -0.465 61.951 62.300 0.194 0.000 0.865 145 V CB 1.684 33.577 31.823 0.118 0.000 0.995 145 V HN 0.925 nan 8.190 nan 0.000 0.424 146 G N 3.902 112.843 108.800 0.235 0.000 2.511 146 G HA2 0.715 4.675 3.960 0.001 0.000 0.318 146 G HA3 0.715 4.675 3.960 0.001 0.000 0.318 146 G C -0.901 174.031 174.900 0.054 0.000 1.210 146 G CA -0.863 44.345 45.100 0.181 0.000 0.969 146 G HN 0.380 nan 8.290 nan 0.000 0.484 147 M N 1.389 121.064 119.600 0.124 0.000 2.238 147 M HA 0.415 4.895 4.480 0.001 0.000 0.350 147 M C -1.022 175.305 176.300 0.044 0.000 1.138 147 M CA -1.061 54.291 55.300 0.087 0.000 1.040 147 M CB 1.252 33.932 32.600 0.132 0.000 1.639 147 M HN 0.563 nan 8.290 nan 0.000 0.451 148 D N 1.775 122.181 120.400 0.010 0.000 2.527 148 D HA 0.594 5.235 4.640 0.001 0.000 0.233 148 D C -1.959 174.402 176.300 0.102 0.000 1.063 148 D CA -0.275 53.722 54.000 -0.004 0.000 0.880 148 D CB 1.776 42.501 40.800 -0.126 0.000 1.457 148 D HN 0.349 nan 8.370 nan 0.000 0.475 149 F N 2.045 121.947 119.950 -0.079 0.000 2.539 149 F HA 0.255 4.783 4.527 0.001 0.000 0.328 149 F C -0.587 175.171 175.800 -0.069 0.000 1.148 149 F CA -1.149 56.794 58.000 -0.096 0.000 0.940 149 F CB 1.223 40.133 39.000 -0.150 0.000 1.194 149 F HN 0.172 nan 8.300 nan 0.000 0.438 150 D N 8.230 128.398 120.400 -0.386 0.000 2.660 150 D HA -0.002 4.639 4.640 0.001 0.000 0.253 150 D C -1.972 174.151 176.300 -0.295 0.000 1.256 150 D CA -0.645 53.204 54.000 -0.251 0.000 0.914 150 D CB 0.843 41.551 40.800 -0.153 0.000 1.137 150 D HN 0.316 nan 8.370 nan 0.000 0.542 151 P HA 0.147 nan 4.420 nan 0.000 0.266 151 P C 0.461 177.717 177.300 -0.074 0.000 1.561 151 P CA -0.271 62.771 63.100 -0.098 0.000 1.089 151 P CB 0.469 32.155 31.700 -0.024 0.000 1.534 152 S N 0.175 115.827 115.700 -0.080 0.000 2.419 152 S HA -0.034 4.436 4.470 0.001 0.000 0.233 152 S C 0.973 175.528 174.600 -0.074 0.000 1.016 152 S CA 0.944 59.108 58.200 -0.060 0.000 0.974 152 S CB -0.186 62.977 63.200 -0.061 0.000 0.786 152 S HN 0.331 nan 8.310 nan 0.000 0.492 153 R N -0.262 120.180 120.500 -0.097 0.000 2.744 153 R HA 0.661 5.002 4.340 0.001 0.000 0.279 153 R C -0.695 175.547 176.300 -0.097 0.000 0.977 153 R CA -0.525 55.517 56.100 -0.096 0.000 0.906 153 R CB 1.585 31.823 30.300 -0.104 0.000 1.197 153 R HN 0.174 nan 8.270 nan 0.000 0.463 154 A N 3.464 126.223 122.820 -0.101 0.000 2.366 154 A HA 0.615 4.935 4.320 0.001 0.000 0.249 154 A C 0.069 177.614 177.584 -0.064 0.000 1.084 154 A CA -0.187 51.785 52.037 -0.110 0.000 0.794 154 A CB 0.404 19.295 19.000 -0.182 0.000 1.034 154 A HN 0.796 nan 8.150 nan 0.000 0.491 155 M N 0.241 119.830 119.600 -0.019 0.000 2.578 155 M HA 0.595 5.075 4.480 0.001 0.000 0.276 155 M C -3.065 173.298 176.300 0.105 0.000 1.245 155 M CA -1.854 53.489 55.300 0.072 0.000 0.871 155 M CB 1.804 34.496 32.600 0.152 0.000 1.722 155 M HN 0.364 nan 8.290 nan 0.000 0.473 156 P HA 0.308 nan 4.420 nan 0.000 0.269 156 P C 0.423 177.790 177.300 0.112 0.000 1.215 156 P CA 1.039 64.183 63.100 0.073 0.000 0.780 156 P CB 1.124 32.857 31.700 0.055 0.000 0.898 157 A N 1.551 124.390 122.820 0.032 0.000 3.261 157 A HA -0.330 3.990 4.320 0.001 0.000 0.240 157 A C 1.540 179.096 177.584 -0.046 0.000 0.644 157 A CA 1.666 53.671 52.037 -0.053 0.000 1.228 157 A CB -3.063 15.834 19.000 -0.172 0.000 1.281 157 A HN 0.533 nan 8.150 nan 0.000 0.685 158 Y N 0.342 120.680 120.300 0.063 0.000 2.457 158 Y HA -0.039 4.512 4.550 0.001 0.000 0.292 158 Y C 1.809 177.769 175.900 0.101 0.000 1.125 158 Y CA 0.986 59.137 58.100 0.086 0.000 1.254 158 Y CB -0.124 38.426 38.460 0.149 0.000 1.012 158 Y HN 0.648 nan 8.280 nan 0.000 0.555 159 N N -1.040 117.787 118.700 0.212 0.000 1.238 159 N HA -0.361 4.379 4.740 0.001 0.000 0.139 159 N C 0.802 176.426 175.510 0.191 0.000 0.512 159 N CA 2.209 55.359 53.050 0.167 0.000 1.011 159 N CB -1.514 37.131 38.487 0.263 0.000 1.386 159 N HN 0.481 nan 8.380 nan 0.000 0.471 160 W N 0.305 121.785 121.300 0.300 0.000 2.519 160 W HA 0.148 4.809 4.660 0.002 0.000 0.266 160 W C 2.549 179.160 176.519 0.153 0.000 1.253 160 W CA 0.520 57.992 57.345 0.212 0.000 1.274 160 W CB -0.258 29.229 29.460 0.045 0.000 1.114 160 W HN 0.384 nan 8.180 nan 0.000 0.596 161 M N 0.350 120.151 119.600 0.336 0.000 2.117 161 M HA -0.163 4.317 4.480 0.001 0.000 0.262 161 M C 1.943 178.390 176.300 0.246 0.000 1.065 161 M CA 2.114 57.567 55.300 0.256 0.000 1.114 161 M CB -1.063 31.676 32.600 0.232 0.000 1.361 161 M HN -0.212 nan 8.290 nan 0.000 0.408 162 T N -0.073 114.628 114.554 0.246 0.000 2.684 162 T HA -0.148 4.203 4.350 0.001 0.000 0.267 162 T C 1.856 176.639 174.700 0.138 0.000 1.036 162 T CA 1.891 64.088 62.100 0.161 0.000 1.148 162 T CB -0.719 68.213 68.868 0.106 0.000 0.863 162 T HN 0.275 nan 8.240 nan 0.000 0.436 163 V N 1.851 121.870 119.914 0.176 0.000 2.287 163 V HA -0.215 3.905 4.120 0.001 0.000 0.248 163 V C 2.932 179.162 176.094 0.227 0.000 1.053 163 V CA 1.737 64.165 62.300 0.213 0.000 1.027 163 V CB -1.343 30.686 31.823 0.343 0.000 0.646 163 V HN 0.560 nan 8.190 nan 0.000 0.447 164 A N -0.407 122.564 122.820 0.253 0.000 1.917 164 A HA -0.246 4.075 4.320 0.001 0.000 0.219 164 A C 2.290 179.963 177.584 0.147 0.000 1.182 164 A CA 1.907 54.066 52.037 0.203 0.000 0.633 164 A CB -0.414 18.704 19.000 0.197 0.000 0.819 164 A HN 0.437 nan 8.150 nan 0.000 0.448 165 K N 0.043 120.523 120.400 0.133 0.000 2.103 165 K HA -0.003 4.318 4.320 0.001 0.000 0.204 165 K C 2.293 178.923 176.600 0.049 0.000 1.052 165 K CA 1.302 57.639 56.287 0.084 0.000 0.945 165 K CB -0.678 31.879 32.500 0.095 0.000 0.722 165 K HN 0.467 nan 8.250 nan 0.000 0.443 166 S N 1.435 117.174 115.700 0.065 0.000 2.370 166 S HA -0.174 4.297 4.470 0.001 0.000 0.226 166 S C 2.113 176.754 174.600 0.069 0.000 1.033 166 S CA 1.426 59.659 58.200 0.055 0.000 1.011 166 S CB -0.235 63.003 63.200 0.064 0.000 0.852 166 S HN 0.451 nan 8.310 nan 0.000 0.457 167 A N 1.206 124.084 122.820 0.098 0.000 1.930 167 A HA 0.073 4.393 4.320 0.001 0.000 0.217 167 A C 2.072 179.701 177.584 0.075 0.000 1.175 167 A CA 0.890 52.991 52.037 0.107 0.000 0.627 167 A CB -0.610 18.474 19.000 0.140 0.000 0.815 167 A HN 0.463 nan 8.150 nan 0.000 0.443 168 L N -0.427 120.819 121.223 0.038 0.000 2.017 168 L HA -0.189 4.152 4.340 0.001 0.000 0.208 168 L C 2.455 179.265 176.870 -0.100 0.000 1.073 168 L CA 2.032 56.843 54.840 -0.049 0.000 0.745 168 L CB -0.500 41.507 42.059 -0.087 0.000 0.894 168 L HN 0.520 nan 8.230 nan 0.000 0.432 169 E N -0.873 119.289 120.200 -0.065 0.000 2.085 169 E HA -0.241 4.110 4.350 0.001 0.000 0.194 169 E C 2.232 178.827 176.600 -0.009 0.000 0.994 169 E CA 1.512 57.870 56.400 -0.070 0.000 0.801 169 E CB -0.022 29.652 29.700 -0.043 0.000 0.743 169 E HN 0.379 nan 8.360 nan 0.000 0.453 170 S N -0.052 115.681 115.700 0.056 0.000 2.371 170 S HA -0.103 4.367 4.470 0.001 0.000 0.224 170 S C 2.124 176.877 174.600 0.255 0.000 1.029 170 S CA 0.656 58.946 58.200 0.150 0.000 0.978 170 S CB -0.038 63.264 63.200 0.170 0.000 0.833 170 S HN 0.055 nan 8.310 nan 0.000 0.466 171 V N 2.783 122.801 119.914 0.174 0.000 2.324 171 V HA -0.212 3.908 4.120 0.001 0.000 0.250 171 V C 2.408 178.631 176.094 0.215 0.000 1.060 171 V CA 2.252 64.670 62.300 0.197 0.000 1.042 171 V CB -1.156 30.740 31.823 0.121 0.000 0.650 171 V HN 0.620 nan 8.190 nan 0.000 0.450 172 N N 0.434 119.168 118.700 0.057 0.000 2.149 172 N HA -0.205 4.535 4.740 0.001 0.000 0.188 172 N C 1.933 177.492 175.510 0.082 0.000 1.019 172 N CA 1.658 54.724 53.050 0.027 0.000 0.857 172 N CB -0.231 38.131 38.487 -0.208 0.000 0.997 172 N HN 0.426 nan 8.380 nan 0.000 0.426 173 R N -1.324 119.200 120.500 0.040 0.000 2.120 173 R HA -0.064 4.277 4.340 0.001 0.000 0.234 173 R C 1.724 177.943 176.300 -0.134 0.000 1.123 173 R CA 1.287 57.345 56.100 -0.070 0.000 0.975 173 R CB -0.357 29.848 30.300 -0.159 0.000 0.866 173 R HN 0.317 nan 8.270 nan 0.000 0.446 174 F N -0.244 119.730 119.950 0.040 0.000 2.187 174 F HA -0.112 4.415 4.527 0.001 0.000 0.295 174 F C 2.366 178.195 175.800 0.048 0.000 1.091 174 F CA 0.722 58.747 58.000 0.041 0.000 1.308 174 F CB -0.392 38.631 39.000 0.038 0.000 1.030 174 F HN -0.255 nan 8.300 nan 0.000 0.487 175 V N 0.206 120.269 119.914 0.249 0.000 2.332 175 V HA -0.347 3.773 4.120 0.001 0.000 0.248 175 V C 2.610 178.773 176.094 0.115 0.000 1.055 175 V CA 1.813 64.209 62.300 0.160 0.000 1.038 175 V CB -1.401 30.537 31.823 0.191 0.000 0.651 175 V HN 0.367 nan 8.190 nan 0.000 0.450 176 A N 0.015 122.896 122.820 0.102 0.000 1.948 176 A HA -0.276 4.045 4.320 0.001 0.000 0.220 176 A C 2.371 179.984 177.584 0.048 0.000 1.177 176 A CA 2.108 54.181 52.037 0.060 0.000 0.636 176 A CB -0.507 18.509 19.000 0.026 0.000 0.815 176 A HN 0.561 nan 8.150 nan 0.000 0.449 177 R N -0.637 119.886 120.500 0.040 0.000 2.073 177 R HA -0.098 4.243 4.340 0.001 0.000 0.234 177 R C 2.072 178.421 176.300 0.081 0.000 1.134 177 R CA 1.364 57.487 56.100 0.038 0.000 0.952 177 R CB -0.280 30.038 30.300 0.031 0.000 0.850 177 R HN 0.501 nan 8.270 nan 0.000 0.433 178 E N 0.788 121.056 120.200 0.114 0.000 2.046 178 E HA -0.100 4.250 4.350 0.001 0.000 0.190 178 E C 2.070 178.797 176.600 0.211 0.000 0.982 178 E CA 1.265 57.755 56.400 0.150 0.000 0.800 178 E CB -0.337 29.442 29.700 0.132 0.000 0.756 178 E HN 0.318 nan 8.360 nan 0.000 0.449 179 A N 1.391 124.296 122.820 0.142 0.000 1.940 179 A HA -0.111 4.209 4.320 0.001 0.000 0.219 179 A C 2.501 180.201 177.584 0.194 0.000 1.176 179 A CA 1.972 54.098 52.037 0.148 0.000 0.631 179 A CB -1.193 17.838 19.000 0.050 0.000 0.814 179 A HN 0.338 nan 8.150 nan 0.000 0.446 180 G N -0.079 108.791 108.800 0.118 0.000 2.450 180 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 180 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 180 G C 1.576 176.511 174.900 0.058 0.000 1.130 180 G CA 1.129 46.274 45.100 0.074 0.000 0.760 180 G HN 0.639 nan 8.290 nan 0.000 0.557 181 K N -0.646 119.786 120.400 0.053 0.000 2.211 181 K HA -0.116 4.205 4.320 0.001 0.000 0.204 181 K C 1.616 178.094 176.600 -0.203 0.000 1.047 181 K CA 1.123 57.356 56.287 -0.090 0.000 0.935 181 K CB -0.223 32.179 32.500 -0.163 0.000 0.728 181 K HN 0.506 nan 8.250 nan 0.000 0.452 182 Y N -0.166 120.131 120.300 -0.005 0.000 2.468 182 Y HA 0.176 4.726 4.550 0.001 0.000 0.268 182 Y C 1.366 177.260 175.900 -0.010 0.000 1.177 182 Y CA 0.180 58.275 58.100 -0.008 0.000 1.265 182 Y CB 0.566 39.020 38.460 -0.010 0.000 1.103 182 Y HN 0.206 nan 8.280 nan 0.000 0.522 183 G N 0.462 109.323 108.800 0.100 0.000 2.153 183 G HA2 -0.270 3.691 3.960 0.001 0.000 0.252 183 G HA3 -0.270 3.691 3.960 0.001 0.000 0.252 183 G C -0.218 174.721 174.900 0.064 0.000 0.994 183 G CA 0.334 45.469 45.100 0.058 0.000 0.698 183 G HN 0.153 nan 8.290 nan 0.000 0.521 184 V N 0.484 120.456 119.914 0.096 0.000 2.427 184 V HA 0.555 4.676 4.120 0.001 0.000 0.286 184 V C 0.922 177.044 176.094 0.047 0.000 1.034 184 V CA -0.787 61.549 62.300 0.061 0.000 0.893 184 V CB 1.520 33.370 31.823 0.045 0.000 0.982 184 V HN 0.406 nan 8.190 nan 0.000 0.452 185 R N 2.108 122.628 120.500 0.033 0.000 2.500 185 R HA 0.628 4.968 4.340 0.001 0.000 0.275 185 R C -0.203 176.127 176.300 0.049 0.000 1.051 185 R CA -0.180 55.942 56.100 0.037 0.000 1.088 185 R CB 1.433 31.751 30.300 0.030 0.000 1.063 185 R HN 0.695 nan 8.270 nan 0.000 0.511 186 S N 1.406 117.146 115.700 0.067 0.000 2.594 186 S HA 0.531 5.001 4.470 0.001 0.000 0.296 186 S C -1.333 173.327 174.600 0.100 0.000 1.124 186 S CA -0.751 57.522 58.200 0.122 0.000 1.011 186 S CB 0.670 63.966 63.200 0.160 0.000 1.016 186 S HN 0.708 nan 8.310 nan 0.000 0.485 187 N N 2.017 120.779 118.700 0.105 0.000 2.591 187 N HA 0.584 5.324 4.740 0.001 0.000 0.263 187 N C -2.148 173.345 175.510 -0.028 0.000 1.308 187 N CA -0.766 52.294 53.050 0.017 0.000 0.837 187 N CB 0.965 39.460 38.487 0.014 0.000 1.548 187 N HN 0.340 nan 8.380 nan 0.000 0.493 188 L N 1.134 122.289 121.223 -0.114 0.000 2.334 188 L HA 0.591 4.931 4.340 0.001 0.000 0.276 188 L C -0.813 175.967 176.870 -0.149 0.000 1.014 188 L CA -0.947 53.795 54.840 -0.163 0.000 0.815 188 L CB 1.840 43.753 42.059 -0.243 0.000 1.268 188 L HN 0.362 nan 8.230 nan 0.000 0.428 189 V N 2.543 122.398 119.914 -0.099 0.000 2.350 189 V HA 0.604 4.724 4.120 0.001 0.000 0.276 189 V C 0.362 176.381 176.094 -0.125 0.000 1.028 189 V CA -0.876 61.366 62.300 -0.097 0.000 0.860 189 V CB 1.258 33.082 31.823 0.001 0.000 0.990 189 V HN 0.858 nan 8.190 nan 0.000 0.453 190 A N 4.869 127.531 122.820 -0.264 0.000 2.415 190 A HA 0.764 5.085 4.320 0.001 0.000 0.309 190 A C 0.557 178.115 177.584 -0.044 0.000 1.356 190 A CA -0.055 51.847 52.037 -0.224 0.000 0.998 190 A CB 0.061 18.733 19.000 -0.548 0.000 1.145 190 A HN 1.135 nan 8.150 nan 0.000 0.545 191 A N 2.518 125.373 122.820 0.059 0.000 2.286 191 A HA 0.726 5.046 4.320 0.001 0.000 0.286 191 A C 0.919 178.483 177.584 -0.033 0.000 1.097 191 A CA 0.114 52.203 52.037 0.088 0.000 0.821 191 A CB 0.280 19.380 19.000 0.166 0.000 1.076 191 A HN 1.396 nan 8.150 nan 0.000 0.490 192 G N -0.021 108.462 108.800 -0.529 0.000 2.684 192 G HA2 0.474 4.434 3.960 0.001 0.000 0.255 192 G HA3 0.474 4.434 3.960 0.001 0.000 0.255 192 G C -2.731 171.854 174.900 -0.526 0.000 1.219 192 G CA -1.112 43.167 45.100 -1.368 0.000 0.901 192 G HN 0.516 nan 8.290 nan 0.000 0.548 193 P HA 0.165 nan 4.420 nan 0.000 0.267 193 P C -0.455 176.942 177.300 0.160 0.000 1.205 193 P CA 0.122 63.076 63.100 -0.243 0.000 0.765 193 P CB 0.661 32.216 31.700 -0.242 0.000 0.828 194 I N 3.821 124.420 120.570 0.049 0.000 2.433 194 I HA 0.248 4.418 4.170 0.001 0.000 0.292 194 I C 0.831 176.948 176.117 -0.000 0.000 1.001 194 I CA -0.931 60.405 61.300 0.060 0.000 1.119 194 I CB 1.743 39.777 38.000 0.058 0.000 1.289 194 I HN 0.148 nan 8.210 nan 0.000 0.438 195 R N 3.556 124.048 120.500 -0.014 0.000 3.206 195 R HA 0.132 4.472 4.340 0.001 0.000 0.209 195 R C 0.121 176.411 176.300 -0.017 0.000 1.632 195 R CA 0.025 56.113 56.100 -0.020 0.000 1.234 195 R CB -0.685 29.599 30.300 -0.027 0.000 1.270 195 R HN 0.541 nan 8.270 nan 0.000 0.665 196 T N 1.030 115.579 114.554 -0.009 0.000 2.849 196 T HA 0.071 4.422 4.350 0.001 0.000 0.284 196 T C 1.706 176.405 174.700 -0.001 0.000 1.004 196 T CA -0.667 61.437 62.100 0.007 0.000 1.021 196 T CB 0.874 69.749 68.868 0.013 0.000 1.013 196 T HN 0.328 nan 8.240 nan 0.000 0.527 197 L N 3.410 124.636 121.223 0.005 0.000 1.997 197 L HA -0.088 4.252 4.340 0.001 0.000 0.216 197 L C 2.556 179.425 176.870 -0.000 0.000 1.074 197 L CA 2.661 57.501 54.840 -0.000 0.000 0.763 197 L CB -1.388 40.672 42.059 0.001 0.000 0.890 197 L HN 0.817 nan 8.230 nan 0.000 0.434 198 A N -1.155 121.670 122.820 0.009 0.000 1.917 198 A HA -0.273 4.047 4.320 0.001 0.000 0.219 198 A C 2.340 179.910 177.584 -0.024 0.000 1.182 198 A CA 2.278 54.317 52.037 0.003 0.000 0.633 198 A CB -0.623 18.389 19.000 0.020 0.000 0.819 198 A HN 0.544 nan 8.150 nan 0.000 0.448 199 M N -0.224 119.358 119.600 -0.030 0.000 2.117 199 M HA -0.115 4.365 4.480 0.001 0.000 0.262 199 M C 2.376 178.652 176.300 -0.040 0.000 1.065 199 M CA 1.812 57.082 55.300 -0.050 0.000 1.114 199 M CB -0.837 31.734 32.600 -0.048 0.000 1.361 199 M HN 0.489 nan 8.290 nan 0.000 0.408 200 S N 0.804 116.489 115.700 -0.025 0.000 2.359 200 S HA -0.123 4.348 4.470 0.001 0.000 0.224 200 S C 2.011 176.598 174.600 -0.021 0.000 1.035 200 S CA 1.412 59.600 58.200 -0.020 0.000 1.018 200 S CB -0.474 62.716 63.200 -0.015 0.000 0.876 200 S HN 0.603 nan 8.310 nan 0.000 0.448 201 A N 1.920 124.729 122.820 -0.020 0.000 1.940 201 A HA -0.112 4.208 4.320 0.001 0.000 0.219 201 A C 2.111 179.678 177.584 -0.028 0.000 1.176 201 A CA 1.548 53.574 52.037 -0.018 0.000 0.631 201 A CB -0.692 18.301 19.000 -0.011 0.000 0.814 201 A HN 0.506 nan 8.150 nan 0.000 0.446 202 I N -0.092 120.451 120.570 -0.045 0.000 2.353 202 I HA -0.092 4.078 4.170 0.001 0.000 0.248 202 I C 2.068 178.151 176.117 -0.056 0.000 1.119 202 I CA 1.628 62.889 61.300 -0.064 0.000 1.417 202 I CB -1.153 36.780 38.000 -0.112 0.000 1.078 202 I HN 0.113 nan 8.210 nan 0.000 0.421 203 V N 2.247 122.133 119.914 -0.046 0.000 2.407 203 V HA -0.167 3.954 4.120 0.001 0.000 0.248 203 V C 2.666 178.749 176.094 -0.018 0.000 1.055 203 V CA 1.869 64.152 62.300 -0.028 0.000 1.049 203 V CB -1.678 30.136 31.823 -0.015 0.000 0.662 203 V HN 0.618 nan 8.190 nan 0.000 0.455 204 G N -1.106 107.683 108.800 -0.018 0.000 2.848 204 G HA2 0.297 4.257 3.960 0.001 0.000 0.208 204 G HA3 0.297 4.257 3.960 0.001 0.000 0.208 204 G C 1.160 176.053 174.900 -0.012 0.000 1.152 204 G CA 0.739 45.831 45.100 -0.012 0.000 0.789 204 G HN 1.027 nan 8.290 nan 0.000 0.531 205 G N -1.345 107.444 108.800 -0.018 0.000 2.148 205 G HA2 0.052 4.012 3.960 0.001 0.000 0.203 205 G HA3 0.052 4.012 3.960 0.001 0.000 0.203 205 G C 1.166 176.057 174.900 -0.016 0.000 0.993 205 G CA 0.779 45.869 45.100 -0.017 0.000 0.661 205 G HN 1.039 nan 8.290 nan 0.000 0.518 206 A N -0.347 122.462 122.820 -0.019 0.000 2.019 206 A HA 0.347 4.667 4.320 0.001 0.000 0.219 206 A C 1.925 179.499 177.584 -0.015 0.000 1.164 206 A CA 1.601 53.630 52.037 -0.014 0.000 0.644 206 A CB -0.158 18.835 19.000 -0.012 0.000 0.805 206 A HN 0.885 nan 8.150 nan 0.000 0.449 207 L N -0.721 120.486 121.223 -0.027 0.000 2.872 207 L HA 0.417 4.757 4.340 0.001 0.000 0.245 207 L C 0.755 177.613 176.870 -0.020 0.000 1.211 207 L CA 0.167 54.991 54.840 -0.027 0.000 1.013 207 L CB -0.538 41.493 42.059 -0.047 0.000 1.326 207 L HN 0.532 nan 8.230 nan 0.000 0.525 208 G N 0.755 109.546 108.800 -0.014 0.000 2.617 208 G HA2 -0.183 3.777 3.960 0.001 0.000 0.686 208 G HA3 -0.183 3.777 3.960 0.001 0.000 0.686 208 G C 0.121 175.015 174.900 -0.011 0.000 1.214 208 G CA -0.203 44.892 45.100 -0.008 0.000 0.796 208 G HN 0.181 nan 8.290 nan 0.000 0.654 209 E N 0.199 120.395 120.200 -0.005 0.000 2.072 209 E HA -0.054 4.296 4.350 0.001 0.000 0.190 209 E C 2.052 178.649 176.600 -0.005 0.000 0.982 209 E CA 2.164 58.562 56.400 -0.004 0.000 0.803 209 E CB -0.029 29.671 29.700 0.000 0.000 0.755 209 E HN 0.539 nan 8.360 nan 0.000 0.453 210 E N 0.120 120.318 120.200 -0.003 0.000 2.107 210 E HA 0.019 4.370 4.350 0.001 0.000 0.191 210 E C 1.839 178.435 176.600 -0.007 0.000 0.982 210 E CA 1.351 57.750 56.400 -0.001 0.000 0.809 210 E CB -0.594 29.108 29.700 0.002 0.000 0.756 210 E HN 0.303 nan 8.360 nan 0.000 0.459 211 A N 0.186 122.996 122.820 -0.017 0.000 1.883 211 A HA -0.116 4.205 4.320 0.001 0.000 0.217 211 A C 2.462 180.019 177.584 -0.045 0.000 1.186 211 A CA 2.031 54.045 52.037 -0.038 0.000 0.624 211 A CB -1.347 17.623 19.000 -0.051 0.000 0.822 211 A HN 0.401 nan 8.150 nan 0.000 0.444 212 G N -0.842 107.937 108.800 -0.034 0.000 2.402 212 G HA2 0.055 4.016 3.960 0.001 0.000 0.216 212 G HA3 0.055 4.016 3.960 0.001 0.000 0.216 212 G C 1.728 176.621 174.900 -0.010 0.000 1.162 212 G CA 1.348 46.430 45.100 -0.030 0.000 0.777 212 G HN 0.818 nan 8.290 nan 0.000 0.539 213 A N 0.399 123.218 122.820 -0.002 0.000 1.933 213 A HA -0.058 4.262 4.320 0.001 0.000 0.218 213 A C 2.322 179.920 177.584 0.024 0.000 1.175 213 A CA 1.890 53.935 52.037 0.012 0.000 0.628 213 A CB -0.368 18.639 19.000 0.011 0.000 0.814 213 A HN 0.450 nan 8.150 nan 0.000 0.444 214 Q N -0.779 119.032 119.800 0.020 0.000 2.079 214 Q HA -0.082 4.258 4.340 0.001 0.000 0.200 214 Q C 1.867 177.908 176.000 0.068 0.000 0.974 214 Q CA 1.184 57.011 55.803 0.040 0.000 0.840 214 Q CB -0.172 28.584 28.738 0.030 0.000 0.898 214 Q HN 0.572 nan 8.270 nan 0.000 0.430 215 I N 0.534 121.125 120.570 0.034 0.000 2.406 215 I HA -0.197 3.974 4.170 0.001 0.000 0.249 215 I C 2.293 178.459 176.117 0.082 0.000 1.122 215 I CA 1.281 62.612 61.300 0.052 0.000 1.431 215 I CB -1.010 36.949 38.000 -0.069 0.000 1.087 215 I HN 0.312 nan 8.210 nan 0.000 0.424 216 Q N 0.747 120.580 119.800 0.054 0.000 2.084 216 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 216 Q C 2.424 178.480 176.000 0.094 0.000 0.978 216 Q CA 1.453 57.295 55.803 0.065 0.000 0.844 216 Q CB 0.036 28.799 28.738 0.042 0.000 0.898 216 Q HN 0.437 nan 8.270 nan 0.000 0.426 217 L N 0.191 121.468 121.223 0.090 0.000 2.046 217 L HA -0.205 4.135 4.340 0.001 0.000 0.208 217 L C 2.428 179.388 176.870 0.149 0.000 1.077 217 L CA 0.463 55.364 54.840 0.101 0.000 0.747 217 L CB -0.513 41.593 42.059 0.078 0.000 0.896 217 L HN 0.391 nan 8.230 nan 0.000 0.432 218 L N 0.468 121.804 121.223 0.187 0.000 1.990 218 L HA -0.279 4.061 4.340 0.001 0.000 0.213 218 L C 2.449 179.529 176.870 0.350 0.000 1.072 218 L CA 2.111 57.124 54.840 0.289 0.000 0.755 218 L CB -0.803 41.471 42.059 0.358 0.000 0.889 218 L HN 0.383 nan 8.230 nan 0.000 0.432 219 E N -0.449 119.913 120.200 0.270 0.000 2.051 219 E HA -0.256 4.094 4.350 0.001 0.000 0.192 219 E C 1.938 178.715 176.600 0.295 0.000 0.991 219 E CA 1.587 58.148 56.400 0.268 0.000 0.799 219 E CB -0.065 29.741 29.700 0.177 0.000 0.748 219 E HN 0.602 nan 8.360 nan 0.000 0.449 220 E N 0.076 120.403 120.200 0.211 0.000 2.077 220 E HA -0.139 4.211 4.350 0.001 0.000 0.193 220 E C 2.204 178.921 176.600 0.194 0.000 0.989 220 E CA 0.989 57.497 56.400 0.180 0.000 0.800 220 E CB -0.240 29.532 29.700 0.120 0.000 0.746 220 E HN 0.328 nan 8.360 nan 0.000 0.452 221 G N 0.866 109.779 108.800 0.189 0.000 2.422 221 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 221 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 221 G C 1.126 176.126 174.900 0.167 0.000 1.146 221 G CA 0.370 45.554 45.100 0.139 0.000 0.769 221 G HN 0.262 nan 8.290 nan 0.000 0.547 222 W N 1.500 122.841 121.300 0.068 0.000 2.354 222 W HA -0.104 4.557 4.660 0.001 0.000 0.315 222 W C 2.086 178.671 176.519 0.110 0.000 1.206 222 W CA 1.843 59.214 57.345 0.043 0.000 1.290 222 W CB -0.530 28.943 29.460 0.021 0.000 1.152 222 W HN 0.358 nan 8.180 nan 0.000 0.489 223 D N -0.169 120.543 120.400 0.520 0.000 2.149 223 D HA -0.240 4.401 4.640 0.001 0.000 0.198 223 D C 2.124 178.559 176.300 0.225 0.000 0.990 223 D CA 1.933 56.176 54.000 0.406 0.000 0.839 223 D CB -0.295 40.702 40.800 0.329 0.000 0.948 223 D HN 0.235 nan 8.370 nan 0.000 0.460 224 Q N -0.619 119.278 119.800 0.161 0.000 2.061 224 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 224 Q C 2.357 178.382 176.000 0.042 0.000 0.984 224 Q CA 1.930 57.784 55.803 0.085 0.000 0.846 224 Q CB -0.156 28.619 28.738 0.062 0.000 0.902 224 Q HN 0.457 nan 8.270 nan 0.000 0.421 225 R N 0.093 120.593 120.500 0.000 0.000 2.246 225 R HA 0.294 4.635 4.340 0.001 0.000 0.199 225 R C 0.514 176.774 176.300 -0.066 0.000 0.984 225 R CA 0.459 56.520 56.100 -0.066 0.000 1.015 225 R CB -0.054 30.161 30.300 -0.142 0.000 0.930 225 R HN -0.031 nan 8.270 nan 0.000 0.475 226 A N 3.275 126.090 122.820 -0.008 0.000 2.540 226 A HA 0.116 4.436 4.320 0.001 0.000 0.264 226 A C -1.646 175.978 177.584 0.067 0.000 1.080 226 A CA -1.002 51.074 52.037 0.065 0.000 0.776 226 A CB 0.121 19.275 19.000 0.255 0.000 1.011 226 A HN 0.173 nan 8.150 nan 0.000 0.514 227 P HA -0.143 nan 4.420 nan 0.000 0.221 227 P C 0.852 178.186 177.300 0.057 0.000 1.145 227 P CA 1.174 64.289 63.100 0.026 0.000 0.795 227 P CB -0.010 31.691 31.700 0.001 0.000 0.775 228 I N -6.132 114.494 120.570 0.094 0.000 3.914 228 I HA 0.501 4.672 4.170 0.001 0.000 0.333 228 I C 0.576 176.775 176.117 0.137 0.000 1.449 228 I CA -0.455 60.907 61.300 0.103 0.000 1.135 228 I CB -0.424 37.640 38.000 0.106 0.000 1.073 228 I HN -0.090 nan 8.210 nan 0.000 0.401 229 G N 1.392 110.292 108.800 0.166 0.000 2.814 229 G HA2 -0.276 3.685 3.960 0.001 0.000 0.677 229 G HA3 -0.276 3.685 3.960 0.001 0.000 0.677 229 G C -1.268 173.852 174.900 0.367 0.000 1.429 229 G CA -0.158 45.069 45.100 0.211 0.000 0.868 229 G HN 0.567 nan 8.290 nan 0.000 0.553 230 W N 2.090 123.477 121.300 0.146 0.000 2.968 230 W HA 0.535 5.195 4.660 0.000 0.000 0.337 230 W C -1.042 175.533 176.519 0.093 0.000 1.060 230 W CA -0.902 56.542 57.345 0.166 0.000 1.240 230 W CB 1.947 31.602 29.460 0.325 0.000 1.370 230 W HN 0.648 nan 8.180 nan 0.000 0.459 231 N N 6.143 124.390 118.700 -0.755 0.000 2.546 231 N HA 0.119 4.859 4.740 0.001 0.000 0.238 231 N C 1.107 176.100 175.510 -0.863 0.000 0.984 231 N CA -0.302 52.397 53.050 -0.585 0.000 0.935 231 N CB 0.867 39.130 38.487 -0.373 0.000 1.122 231 N HN 0.583 nan 8.380 nan 0.000 0.510 232 M N 1.458 120.738 119.600 -0.533 0.000 2.549 232 M HA 0.017 4.498 4.480 0.001 0.000 0.260 232 M C 0.403 176.586 176.300 -0.195 0.000 1.076 232 M CA 1.312 56.459 55.300 -0.254 0.000 1.090 232 M CB -0.054 32.563 32.600 0.028 0.000 1.418 232 M HN 0.133 nan 8.290 nan 0.000 0.486 233 K N 0.336 120.609 120.400 -0.213 0.000 2.404 233 K HA 0.085 4.405 4.320 0.001 0.000 0.194 233 K C -0.330 176.147 176.600 -0.204 0.000 1.023 233 K CA 0.110 56.303 56.287 -0.158 0.000 1.094 233 K CB 0.253 32.686 32.500 -0.111 0.000 0.841 233 K HN 0.234 nan 8.250 nan 0.000 0.523 234 D N 0.226 120.451 120.400 -0.292 0.000 2.464 234 D HA 0.232 4.872 4.640 0.001 0.000 0.243 234 D C 0.139 176.235 176.300 -0.340 0.000 1.104 234 D CA -0.371 53.449 54.000 -0.300 0.000 0.883 234 D CB 1.352 41.989 40.800 -0.273 0.000 1.050 234 D HN 0.069 nan 8.370 nan 0.000 0.524 235 A N 2.698 125.295 122.820 -0.371 0.000 2.235 235 A HA -0.010 4.311 4.320 0.001 0.000 0.208 235 A C 1.904 179.392 177.584 -0.160 0.000 1.172 235 A CA 0.749 52.618 52.037 -0.279 0.000 0.786 235 A CB -0.209 18.584 19.000 -0.345 0.000 0.804 235 A HN 0.546 nan 8.150 nan 0.000 0.479 236 T N 1.293 115.751 114.554 -0.162 0.000 2.708 236 T HA -0.084 4.266 4.350 0.001 0.000 0.266 236 T C -0.255 174.451 174.700 0.010 0.000 1.037 236 T CA 1.894 63.979 62.100 -0.024 0.000 1.146 236 T CB -1.022 67.841 68.868 -0.008 0.000 0.865 236 T HN 0.407 nan 8.240 nan 0.000 0.435 237 P HA -0.049 nan 4.420 nan 0.000 0.218 237 P C 1.758 179.128 177.300 0.116 0.000 1.148 237 P CA 0.482 63.611 63.100 0.048 0.000 0.822 237 P CB -0.227 31.492 31.700 0.032 0.000 0.784 238 V N -0.638 119.355 119.914 0.132 0.000 2.379 238 V HA -0.123 3.998 4.120 0.001 0.000 0.245 238 V C 2.081 178.249 176.094 0.122 0.000 1.044 238 V CA 2.097 64.495 62.300 0.163 0.000 1.036 238 V CB -1.392 30.561 31.823 0.217 0.000 0.664 238 V HN 0.069 nan 8.190 nan 0.000 0.453 239 A N 0.256 123.142 122.820 0.110 0.000 1.908 239 A HA -0.223 4.098 4.320 0.001 0.000 0.218 239 A C 2.267 179.903 177.584 0.086 0.000 1.181 239 A CA 2.214 54.316 52.037 0.108 0.000 0.627 239 A CB -0.630 18.452 19.000 0.136 0.000 0.818 239 A HN 0.647 nan 8.150 nan 0.000 0.445 240 K N -0.933 119.515 120.400 0.079 0.000 2.057 240 K HA -0.102 4.218 4.320 0.001 0.000 0.207 240 K C 2.131 178.777 176.600 0.077 0.000 1.049 240 K CA 1.756 58.084 56.287 0.068 0.000 0.931 240 K CB -0.450 32.085 32.500 0.059 0.000 0.714 240 K HN 0.493 nan 8.250 nan 0.000 0.440 241 T N 1.205 115.813 114.554 0.090 0.000 2.684 241 T HA -0.126 4.225 4.350 0.001 0.000 0.267 241 T C 2.057 176.808 174.700 0.084 0.000 1.036 241 T CA 1.366 63.522 62.100 0.093 0.000 1.148 241 T CB -0.276 68.658 68.868 0.110 0.000 0.863 241 T HN -0.054 nan 8.240 nan 0.000 0.436 242 V N 1.131 121.096 119.914 0.084 0.000 2.287 242 V HA -0.242 3.878 4.120 0.001 0.000 0.248 242 V C 2.889 179.029 176.094 0.076 0.000 1.053 242 V CA 1.574 63.921 62.300 0.079 0.000 1.027 242 V CB -0.958 30.915 31.823 0.083 0.000 0.646 242 V HN 0.617 nan 8.190 nan 0.000 0.447 243 C N 0.257 119.601 119.300 0.074 0.000 2.413 243 C HA -0.154 4.306 4.460 0.001 0.000 0.276 243 C C 3.122 178.167 174.990 0.093 0.000 1.248 243 C CA 0.744 59.806 59.018 0.073 0.000 1.742 243 C CB -1.515 26.263 27.740 0.063 0.000 2.017 243 C HN 0.652 nan 8.230 nan 0.000 0.481 244 A N 0.264 123.142 122.820 0.097 0.000 1.903 244 A HA -0.217 4.104 4.320 0.001 0.000 0.219 244 A C 2.119 179.779 177.584 0.127 0.000 1.191 244 A CA 1.902 54.012 52.037 0.122 0.000 0.638 244 A CB -0.704 18.359 19.000 0.106 0.000 0.823 244 A HN 0.648 nan 8.150 nan 0.000 0.451 245 L N -0.997 120.284 121.223 0.096 0.000 2.156 245 L HA -0.067 4.273 4.340 0.001 0.000 0.208 245 L C 2.329 179.242 176.870 0.073 0.000 1.095 245 L CA 0.587 55.475 54.840 0.081 0.000 0.770 245 L CB -0.277 41.821 42.059 0.066 0.000 0.914 245 L HN 0.376 nan 8.230 nan 0.000 0.439 246 L N -0.853 120.415 121.223 0.074 0.000 2.291 246 L HA -0.066 4.274 4.340 0.001 0.000 0.214 246 L C 1.749 178.657 176.870 0.063 0.000 1.120 246 L CA 0.146 55.023 54.840 0.061 0.000 0.799 246 L CB -0.348 41.745 42.059 0.058 0.000 0.925 246 L HN 0.326 nan 8.230 nan 0.000 0.446 247 S N -1.512 114.245 115.700 0.095 0.000 2.671 247 S HA 0.095 4.565 4.470 0.001 0.000 0.272 247 S C 0.579 175.196 174.600 0.029 0.000 1.174 247 S CA -0.630 57.640 58.200 0.116 0.000 1.004 247 S CB 0.842 64.204 63.200 0.269 0.000 1.077 247 S HN 0.067 nan 8.310 nan 0.000 0.553 248 D N -0.662 119.678 120.400 -0.099 0.000 2.328 248 D HA 0.138 4.778 4.640 0.001 0.000 0.226 248 D C 0.135 176.108 176.300 -0.545 0.000 1.066 248 D CA 0.290 54.082 54.000 -0.346 0.000 0.861 248 D CB -0.233 40.263 40.800 -0.506 0.000 0.912 248 D HN 0.656 nan 8.370 nan 0.000 0.521 249 W N -0.083 121.229 121.300 0.020 0.000 3.278 249 W HA 0.181 4.841 4.660 0.000 0.000 0.308 249 W C 0.296 176.829 176.519 0.023 0.000 1.253 249 W CA -0.257 57.100 57.345 0.021 0.000 1.759 249 W CB 0.718 30.191 29.460 0.022 0.000 1.093 249 W HN -0.180 nan 8.180 nan 0.000 0.648 250 L N 2.120 123.420 121.223 0.127 0.000 2.678 250 L HA 0.265 4.606 4.340 0.001 0.000 0.250 250 L C -1.586 175.302 176.870 0.030 0.000 1.455 250 L CA -1.761 53.135 54.840 0.092 0.000 0.823 250 L CB 0.267 42.386 42.059 0.101 0.000 1.107 250 L HN -0.179 nan 8.230 nan 0.000 0.514 251 P HA 0.028 nan 4.420 nan 0.000 0.231 251 P C 0.850 178.141 177.300 -0.015 0.000 1.168 251 P CA 0.500 63.577 63.100 -0.038 0.000 0.779 251 P CB 0.776 32.422 31.700 -0.090 0.000 0.844 252 A N -0.407 122.414 122.820 0.001 0.000 2.500 252 A HA 0.260 4.581 4.320 0.001 0.000 0.267 252 A C 0.754 178.347 177.584 0.015 0.000 1.290 252 A CA 0.119 52.160 52.037 0.006 0.000 0.928 252 A CB -0.568 18.438 19.000 0.009 0.000 1.066 252 A HN 0.216 nan 8.150 nan 0.000 0.516 253 T N -0.780 113.786 114.554 0.020 0.000 2.791 253 T HA 0.578 4.929 4.350 0.001 0.000 0.288 253 T C -0.657 174.055 174.700 0.020 0.000 0.999 253 T CA -0.011 62.103 62.100 0.023 0.000 0.952 253 T CB 1.118 70.007 68.868 0.034 0.000 0.938 253 T HN 0.185 nan 8.240 nan 0.000 0.444 254 T N 2.216 116.778 114.554 0.014 0.000 2.853 254 T HA 0.586 4.936 4.350 0.001 0.000 0.311 254 T C 0.825 175.527 174.700 0.004 0.000 1.307 254 T CA 0.672 62.781 62.100 0.015 0.000 1.019 254 T CB 0.822 69.701 68.868 0.019 0.000 1.264 254 T HN 1.764 nan 8.240 nan 0.000 0.497 255 G N 2.407 111.211 108.800 0.007 0.000 2.168 255 G HA2 -0.155 3.805 3.960 0.001 0.000 0.257 255 G HA3 -0.155 3.805 3.960 0.001 0.000 0.257 255 G C -0.146 174.738 174.900 -0.028 0.000 0.997 255 G CA 0.668 45.761 45.100 -0.013 0.000 0.708 255 G HN 0.826 nan 8.290 nan 0.000 0.520 256 D N -0.808 119.576 120.400 -0.026 0.000 2.553 256 D HA 0.759 5.399 4.640 0.001 0.000 0.249 256 D C 0.071 176.322 176.300 -0.080 0.000 1.062 256 D CA -0.608 53.372 54.000 -0.033 0.000 1.085 256 D CB 1.424 42.220 40.800 -0.006 0.000 1.350 256 D HN 0.140 nan 8.370 nan 0.000 0.575 257 I N 1.640 122.147 120.570 -0.106 0.000 2.478 257 I HA 0.297 4.468 4.170 0.001 0.000 0.287 257 I C -0.520 175.421 176.117 -0.295 0.000 1.042 257 I CA -0.680 60.452 61.300 -0.280 0.000 1.067 257 I CB 2.009 39.740 38.000 -0.448 0.000 1.233 257 I HN 0.132 nan 8.210 nan 0.000 0.431 258 I N 5.919 126.325 120.570 -0.274 0.000 2.359 258 I HA 0.269 4.439 4.170 0.001 0.000 0.294 258 I C -0.789 175.171 176.117 -0.261 0.000 0.987 258 I CA -0.609 60.612 61.300 -0.131 0.000 1.225 258 I CB 1.184 39.175 38.000 -0.015 0.000 1.366 258 I HN 0.436 nan 8.210 nan 0.000 0.466 259 Y N 4.142 124.425 120.300 -0.029 0.000 2.385 259 Y HA 0.462 5.013 4.550 0.000 0.000 0.341 259 Y C 0.656 176.586 175.900 0.050 0.000 0.965 259 Y CA -0.630 57.428 58.100 -0.070 0.000 1.180 259 Y CB 1.397 39.699 38.460 -0.262 0.000 1.139 259 Y HN 0.636 nan 8.280 nan 0.000 0.502 260 A N 3.043 125.958 122.820 0.158 0.000 2.969 260 A HA 0.339 4.659 4.320 0.001 0.000 0.328 260 A C -0.009 177.699 177.584 0.206 0.000 1.355 260 A CA -0.458 51.718 52.037 0.232 0.000 1.018 260 A CB -0.469 18.666 19.000 0.225 0.000 1.159 260 A HN 0.759 nan 8.150 nan 0.000 0.505 261 D N -0.138 120.363 120.400 0.168 0.000 2.594 261 D HA 0.222 4.862 4.640 0.001 0.000 0.256 261 D C 0.887 177.279 176.300 0.153 0.000 1.393 261 D CA 0.517 54.447 54.000 -0.117 0.000 0.797 261 D CB -0.392 40.553 40.800 0.243 0.000 1.110 261 D HN 1.023 nan 8.370 nan 0.000 0.495 262 G N 0.233 109.287 108.800 0.424 0.000 2.159 262 G HA2 -0.114 3.847 3.960 0.001 0.000 0.256 262 G HA3 -0.114 3.847 3.960 0.001 0.000 0.256 262 G C 1.279 176.310 174.900 0.218 0.000 0.977 262 G CA 0.602 45.967 45.100 0.442 0.000 0.652 262 G HN 1.425 nan 8.290 nan 0.000 0.531 263 G N -0.817 108.080 108.800 0.161 0.000 2.179 263 G HA2 0.077 4.038 3.960 0.001 0.000 0.260 263 G HA3 0.077 4.038 3.960 0.001 0.000 0.260 263 G C 1.767 176.602 174.900 -0.108 0.000 0.977 263 G CA 1.374 46.495 45.100 0.035 0.000 0.641 263 G HN 2.111 nan 8.290 nan 0.000 0.533 264 A N 0.759 123.489 122.820 -0.150 0.000 1.948 264 A HA -0.133 4.188 4.320 0.001 0.000 0.220 264 A C 1.976 179.255 177.584 -0.508 0.000 1.177 264 A CA 2.353 54.116 52.037 -0.456 0.000 0.636 264 A CB -0.773 17.568 19.000 -1.099 0.000 0.815 264 A HN 1.436 nan 8.150 nan 0.000 0.449 265 H N -0.281 118.485 119.070 -0.506 0.000 2.546 265 H HA -0.016 4.540 4.556 0.001 0.000 0.277 265 H C 1.369 176.464 175.328 -0.389 0.000 1.004 265 H CA 1.679 57.426 56.048 -0.500 0.000 1.231 265 H CB -0.890 28.563 29.762 -0.516 0.000 1.382 265 H HN 0.499 nan 8.280 nan 0.000 0.580 266 T N -1.906 112.190 114.554 -0.763 0.000 3.086 266 T HA 0.146 4.496 4.350 0.001 0.000 0.250 266 T C 0.397 174.881 174.700 -0.360 0.000 1.074 266 T CA -0.404 61.316 62.100 -0.634 0.000 0.988 266 T CB 0.326 68.864 68.868 -0.550 0.000 0.988 266 T HN 0.160 nan 8.240 nan 0.000 0.530 267 Q N 0.289 119.898 119.800 -0.318 0.000 2.375 267 Q HA 0.503 4.843 4.340 0.001 0.000 0.271 267 Q C 0.089 175.961 176.000 -0.212 0.000 1.074 267 Q CA -0.696 54.973 55.803 -0.224 0.000 0.808 267 Q CB 2.561 31.186 28.738 -0.188 0.000 1.327 267 Q HN 0.169 nan 8.270 nan 0.000 0.441 268 L N 1.366 122.493 121.223 -0.160 0.000 2.200 268 L HA 0.314 4.655 4.340 0.001 0.000 0.200 268 L C -0.098 176.698 176.870 -0.123 0.000 1.072 268 L CA 1.382 56.137 54.840 -0.143 0.000 0.787 268 L CB 0.334 42.325 42.059 -0.113 0.000 0.957 268 L HN 0.592 nan 8.230 nan 0.000 0.459 269 L N 0.000 121.163 121.223 -0.100 0.000 2.949 269 L HA 0.000 4.340 4.340 0.001 0.000 0.249 269 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 269 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502