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 2ied_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHAIGFMPQT 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 0.034 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 G N 0.049 108.873 108.800 0.039 0.000 2.879 3 G HA2 0.204 4.166 3.960 0.003 0.000 0.686 3 G HA3 0.204 4.166 3.960 0.003 0.000 0.686 3 G C 0.733 175.674 174.900 0.068 0.000 1.115 3 G CA 0.168 45.293 45.100 0.042 0.000 0.770 3 G HN 1.549 nan 8.290 nan 0.000 0.601 4 L N 0.857 122.124 121.223 0.072 0.000 2.013 4 L HA -0.079 4.263 4.340 0.003 0.000 0.212 4 L C 2.018 178.965 176.870 0.127 0.000 1.073 4 L CA 1.690 56.602 54.840 0.119 0.000 0.753 4 L CB -0.136 41.980 42.059 0.096 0.000 0.890 4 L HN 0.550 nan 8.230 nan 0.000 0.432 5 L N -0.183 121.089 121.223 0.081 0.000 2.928 5 L HA 0.207 4.549 4.340 0.003 0.000 0.246 5 L C -0.115 176.781 176.870 0.042 0.000 1.239 5 L CA -0.099 54.777 54.840 0.061 0.000 1.035 5 L CB -0.558 41.529 42.059 0.047 0.000 1.360 5 L HN 0.101 nan 8.230 nan 0.000 0.529 6 D N -0.145 120.283 120.400 0.047 0.000 2.450 6 D HA 0.377 5.019 4.640 0.003 0.000 0.247 6 D C 1.476 177.791 176.300 0.025 0.000 1.162 6 D CA 1.449 55.469 54.000 0.033 0.000 0.879 6 D CB 0.638 41.461 40.800 0.039 0.000 1.163 6 D HN 0.375 nan 8.370 nan 0.000 0.472 7 G N 3.355 112.165 108.800 0.016 0.000 2.241 7 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 7 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 7 G C 0.106 175.010 174.900 0.007 0.000 0.998 7 G CA -0.031 45.074 45.100 0.010 0.000 0.621 7 G HN 0.532 nan 8.290 nan 0.000 0.519 8 K N 1.386 121.793 120.400 0.010 0.000 2.379 8 K HA 0.325 4.647 4.320 0.003 0.000 0.284 8 K C 0.630 177.232 176.600 0.002 0.000 1.044 8 K CA -0.071 56.220 56.287 0.008 0.000 0.974 8 K CB 0.624 33.133 32.500 0.015 0.000 0.962 8 K HN 0.454 nan 8.250 nan 0.000 0.474 9 R N 3.319 123.818 120.500 -0.001 0.000 2.207 9 R HA 0.417 4.759 4.340 0.003 0.000 0.334 9 R C -0.022 176.274 176.300 -0.007 0.000 1.013 9 R CA -0.343 55.754 56.100 -0.006 0.000 0.858 9 R CB 0.425 30.721 30.300 -0.008 0.000 1.094 9 R HN 0.465 nan 8.270 nan 0.000 0.457 10 I N 4.067 124.632 120.570 -0.008 0.000 2.466 10 I HA 0.258 4.430 4.170 0.003 0.000 0.289 10 I C -0.460 175.650 176.117 -0.012 0.000 1.026 10 I CA -0.856 60.441 61.300 -0.006 0.000 1.078 10 I CB 2.088 40.088 38.000 0.001 0.000 1.249 10 I HN 0.393 nan 8.210 nan 0.000 0.429 11 L N 7.603 128.819 121.223 -0.012 0.000 2.305 11 L HA 0.588 4.930 4.340 0.003 0.000 0.281 11 L C -0.990 175.877 176.870 -0.006 0.000 1.085 11 L CA -0.335 54.497 54.840 -0.015 0.000 0.813 11 L CB 1.093 43.141 42.059 -0.018 0.000 1.157 11 L HN 0.354 nan 8.230 nan 0.000 0.436 12 V N 4.274 124.180 119.914 -0.012 0.000 2.444 12 V HA 0.450 4.572 4.120 0.003 0.000 0.294 12 V C -0.141 175.945 176.094 -0.013 0.000 1.022 12 V CA -0.460 61.836 62.300 -0.006 0.000 0.850 12 V CB 1.716 33.527 31.823 -0.020 0.000 0.992 12 V HN 0.909 nan 8.190 nan 0.000 0.426 13 S N 2.545 118.236 115.700 -0.015 0.000 2.593 13 S HA 0.839 5.311 4.470 0.003 0.000 0.297 13 S C 0.837 175.413 174.600 -0.040 0.000 1.112 13 S CA 0.105 58.281 58.200 -0.041 0.000 1.043 13 S CB 1.747 64.897 63.200 -0.084 0.000 1.054 13 S HN 2.088 nan 8.310 nan 0.000 0.516 14 G N 0.568 109.350 108.800 -0.031 0.000 2.179 14 G HA2 -0.198 3.764 3.960 0.003 0.000 0.220 14 G HA3 -0.198 3.764 3.960 0.003 0.000 0.220 14 G C -0.081 174.833 174.900 0.024 0.000 0.990 14 G CA -0.259 44.831 45.100 -0.016 0.000 0.646 14 G HN 0.816 nan 8.290 nan 0.000 0.517 15 I N 1.380 121.970 120.570 0.032 0.000 2.578 15 I HA 0.167 4.339 4.170 0.003 0.000 0.286 15 I C 1.192 177.341 176.117 0.053 0.000 1.126 15 I CA 0.169 61.510 61.300 0.069 0.000 1.380 15 I CB 0.511 38.562 38.000 0.086 0.000 1.408 15 I HN 0.052 nan 8.210 nan 0.000 0.532 16 I N 4.497 125.096 120.570 0.048 0.000 4.541 16 I HA 0.189 4.361 4.170 0.003 0.000 0.337 16 I C 0.219 176.335 176.117 -0.002 0.000 1.338 16 I CA 0.692 62.002 61.300 0.017 0.000 1.244 16 I CB 0.362 38.369 38.000 0.012 0.000 1.417 16 I HN 0.501 nan 8.210 nan 0.000 0.501 17 T N 0.157 114.706 114.554 -0.008 0.000 2.821 17 T HA 0.199 4.551 4.350 0.003 0.000 0.306 17 T C 0.072 174.669 174.700 -0.172 0.000 1.313 17 T CA -0.422 61.635 62.100 -0.071 0.000 1.012 17 T CB 2.185 71.023 68.868 -0.050 0.000 1.298 17 T HN 0.024 nan 8.240 nan 0.000 0.502 18 D N -0.364 119.808 120.400 -0.381 0.000 2.340 18 D HA 0.035 4.677 4.640 0.003 0.000 0.220 18 D C 1.549 177.375 176.300 -0.790 0.000 1.039 18 D CA 0.198 53.584 54.000 -1.024 0.000 0.866 18 D CB -0.061 40.096 40.800 -1.071 0.000 0.913 18 D HN 0.382 nan 8.370 nan 0.000 0.523 19 S N -1.557 113.981 115.700 -0.270 0.000 2.511 19 S HA 0.147 4.619 4.470 0.003 0.000 0.214 19 S C 0.940 175.635 174.600 0.157 0.000 0.997 19 S CA -0.559 57.636 58.200 -0.009 0.000 0.908 19 S CB -0.196 62.994 63.200 -0.016 0.000 0.803 19 S HN 0.014 nan 8.310 nan 0.000 0.504 20 S N 1.643 117.403 115.700 0.101 0.000 2.554 20 S HA 0.159 4.631 4.470 0.003 0.000 0.290 20 S C 1.356 176.124 174.600 0.280 0.000 1.309 20 S CA -0.093 58.206 58.200 0.165 0.000 1.047 20 S CB 0.030 63.318 63.200 0.147 0.000 0.828 20 S HN 0.436 nan 8.310 nan 0.000 0.509 21 I N 2.278 122.972 120.570 0.206 0.000 2.163 21 I HA -0.270 3.902 4.170 0.003 0.000 0.243 21 I C 2.487 178.716 176.117 0.186 0.000 1.085 21 I CA 1.568 62.992 61.300 0.206 0.000 1.347 21 I CB -0.580 37.513 38.000 0.156 0.000 1.044 21 I HN 0.805 nan 8.210 nan 0.000 0.408 22 A N 0.727 123.634 122.820 0.144 0.000 1.873 22 A HA -0.307 4.015 4.320 0.003 0.000 0.218 22 A C 2.268 179.902 177.584 0.083 0.000 1.193 22 A CA 1.978 54.077 52.037 0.103 0.000 0.629 22 A CB -1.166 17.888 19.000 0.089 0.000 0.826 22 A HN 0.495 nan 8.150 nan 0.000 0.447 23 F N -0.110 119.801 119.950 -0.066 0.000 2.216 23 F HA -0.169 4.360 4.527 0.002 0.000 0.300 23 F C 2.327 177.980 175.800 -0.244 0.000 1.085 23 F CA 2.041 59.933 58.000 -0.180 0.000 1.326 23 F CB -0.184 38.654 39.000 -0.271 0.000 1.027 23 F HN 0.375 nan 8.300 nan 0.000 0.497 24 H N -0.213 118.968 119.070 0.186 0.000 2.512 24 H HA 0.084 4.642 4.556 0.003 0.000 0.279 24 H C 2.428 177.753 175.328 -0.005 0.000 0.999 24 H CA 1.414 57.518 56.048 0.094 0.000 1.283 24 H CB -0.140 29.715 29.762 0.155 0.000 1.421 24 H HN 0.344 nan 8.280 nan 0.000 0.554 25 I N 0.720 121.344 120.570 0.090 0.000 2.179 25 I HA -0.239 3.933 4.170 0.003 0.000 0.242 25 I C 2.794 178.891 176.117 -0.034 0.000 1.088 25 I CA 1.126 62.452 61.300 0.043 0.000 1.357 25 I CB -0.280 37.752 38.000 0.054 0.000 1.051 25 I HN 0.126 nan 8.210 nan 0.000 0.409 26 A N 0.776 123.525 122.820 -0.118 0.000 1.902 26 A HA -0.250 4.072 4.320 0.003 0.000 0.217 26 A C 2.457 179.909 177.584 -0.221 0.000 1.181 26 A CA 1.866 53.795 52.037 -0.179 0.000 0.623 26 A CB -0.682 18.166 19.000 -0.253 0.000 0.818 26 A HN 0.384 nan 8.150 nan 0.000 0.443 27 R N -0.237 120.067 120.500 -0.326 0.000 2.070 27 R HA -0.114 4.228 4.340 0.003 0.000 0.232 27 R C 1.934 178.183 176.300 -0.086 0.000 1.138 27 R CA 2.100 58.047 56.100 -0.255 0.000 0.936 27 R CB -0.552 29.597 30.300 -0.252 0.000 0.839 27 R HN 0.278 nan 8.270 nan 0.000 0.429 28 V N 1.452 121.351 119.914 -0.025 0.000 2.343 28 V HA -0.222 3.900 4.120 0.003 0.000 0.247 28 V C 2.613 178.707 176.094 -0.001 0.000 1.051 28 V CA 1.860 64.166 62.300 0.010 0.000 1.036 28 V CB -0.947 30.901 31.823 0.041 0.000 0.654 28 V HN 0.579 nan 8.190 nan 0.000 0.451 29 A N -0.566 122.246 122.820 -0.013 0.000 1.883 29 A HA -0.326 3.996 4.320 0.003 0.000 0.217 29 A C 2.214 179.788 177.584 -0.017 0.000 1.186 29 A CA 2.229 54.261 52.037 -0.008 0.000 0.624 29 A CB -0.540 18.452 19.000 -0.014 0.000 0.822 29 A HN 0.626 nan 8.150 nan 0.000 0.444 30 Q N -0.772 119.003 119.800 -0.042 0.000 2.119 30 Q HA -0.177 4.165 4.340 0.003 0.000 0.201 30 Q C 1.919 177.907 176.000 -0.020 0.000 0.972 30 Q CA 1.513 57.293 55.803 -0.037 0.000 0.847 30 Q CB -0.178 28.523 28.738 -0.061 0.000 0.903 30 Q HN 0.770 nan 8.270 nan 0.000 0.433 31 E N 0.272 120.462 120.200 -0.017 0.000 2.265 31 E HA -0.148 4.204 4.350 0.003 0.000 0.196 31 E C 1.185 177.788 176.600 0.006 0.000 0.996 31 E CA 0.555 56.953 56.400 -0.003 0.000 0.832 31 E CB 0.202 29.904 29.700 0.004 0.000 0.756 31 E HN 0.258 nan 8.360 nan 0.000 0.491 32 Q N -0.646 119.160 119.800 0.009 0.000 2.222 32 Q HA 0.127 4.469 4.340 0.003 0.000 0.206 32 Q C 0.842 176.855 176.000 0.022 0.000 0.877 32 Q CA 0.484 56.299 55.803 0.020 0.000 0.958 32 Q CB 1.325 30.082 28.738 0.031 0.000 1.075 32 Q HN 0.399 nan 8.270 nan 0.000 0.483 33 G N 0.386 109.193 108.800 0.012 0.000 2.175 33 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 33 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 33 G C 0.332 175.236 174.900 0.007 0.000 0.982 33 G CA 0.030 45.137 45.100 0.012 0.000 0.641 33 G HN 0.561 nan 8.290 nan 0.000 0.527 34 A N 0.267 123.089 122.820 0.004 0.000 2.354 34 A HA 0.680 5.002 4.320 0.003 0.000 0.269 34 A C 0.407 177.985 177.584 -0.010 0.000 1.109 34 A CA -0.046 51.991 52.037 0.000 0.000 0.800 34 A CB 0.478 19.479 19.000 0.002 0.000 1.045 34 A HN 0.282 nan 8.150 nan 0.000 0.489 35 Q N 1.583 121.378 119.800 -0.009 0.000 2.296 35 Q HA 0.436 4.778 4.340 0.003 0.000 0.257 35 Q C -0.800 175.188 176.000 -0.019 0.000 0.942 35 Q CA 0.098 55.893 55.803 -0.014 0.000 0.939 35 Q CB 1.439 30.171 28.738 -0.010 0.000 1.198 35 Q HN 0.652 nan 8.270 nan 0.000 0.429 36 L N 1.679 122.885 121.223 -0.027 0.000 2.344 36 L HA 0.623 4.965 4.340 0.003 0.000 0.272 36 L C -0.163 176.690 176.870 -0.029 0.000 1.035 36 L CA -1.099 53.722 54.840 -0.031 0.000 0.807 36 L CB 1.695 43.725 42.059 -0.048 0.000 1.237 36 L HN 0.201 nan 8.230 nan 0.000 0.442 37 V N 3.337 123.235 119.914 -0.027 0.000 2.495 37 V HA 0.498 4.620 4.120 0.003 0.000 0.298 37 V C -0.057 176.019 176.094 -0.028 0.000 1.031 37 V CA -0.468 61.816 62.300 -0.026 0.000 0.871 37 V CB 2.075 33.884 31.823 -0.023 0.000 0.988 37 V HN 0.493 nan 8.190 nan 0.000 0.432 38 L N 3.746 124.952 121.223 -0.029 0.000 2.319 38 L HA 0.889 5.231 4.340 0.003 0.000 0.267 38 L C 0.074 176.930 176.870 -0.024 0.000 1.011 38 L CA -0.528 54.295 54.840 -0.027 0.000 0.818 38 L CB 2.469 44.511 42.059 -0.029 0.000 1.316 38 L HN 0.776 nan 8.230 nan 0.000 0.432 39 T N -1.745 112.798 114.554 -0.019 0.000 2.903 39 T HA 0.877 5.229 4.350 0.003 0.000 0.299 39 T C -0.433 174.266 174.700 -0.001 0.000 1.093 39 T CA -0.631 61.459 62.100 -0.017 0.000 1.002 39 T CB 2.311 71.167 68.868 -0.021 0.000 1.127 39 T HN 0.914 nan 8.240 nan 0.000 0.488 40 G N 0.006 108.816 108.800 0.016 0.000 2.649 40 G HA2 0.601 4.563 3.960 0.003 0.000 0.290 40 G HA3 0.601 4.563 3.960 0.003 0.000 0.290 40 G C -1.029 173.948 174.900 0.128 0.000 1.426 40 G CA -0.681 44.446 45.100 0.045 0.000 0.794 40 G HN 0.709 nan 8.290 nan 0.000 0.483 41 F N -0.131 119.790 119.950 -0.049 0.000 2.199 41 F HA 0.253 4.782 4.527 0.003 0.000 0.244 41 F C 1.913 177.696 175.800 -0.028 0.000 1.027 41 F CA 1.475 59.456 58.000 -0.033 0.000 1.207 41 F CB 0.146 39.142 39.000 -0.007 0.000 1.500 41 F HN 0.409 nan 8.300 nan 0.000 0.622 42 D N 0.187 120.072 120.400 -0.859 0.000 2.201 42 D HA -0.014 4.628 4.640 0.003 0.000 0.209 42 D C 0.914 176.983 176.300 -0.385 0.000 0.961 42 D CA 0.676 54.153 54.000 -0.872 0.000 0.861 42 D CB -0.751 39.603 40.800 -0.744 0.000 0.997 42 D HN 0.273 nan 8.370 nan 0.000 0.486 43 R N 0.557 120.908 120.500 -0.249 0.000 4.680 43 R HA 0.183 4.525 4.340 0.003 0.000 0.222 43 R C 0.741 176.973 176.300 -0.113 0.000 1.803 43 R CA -0.328 55.681 56.100 -0.151 0.000 1.560 43 R CB 0.106 30.339 30.300 -0.113 0.000 1.412 43 R HN 0.067 nan 8.270 nan 0.000 0.815 44 L N 0.703 121.851 121.223 -0.125 0.000 2.093 44 L HA -0.099 4.243 4.340 0.003 0.000 0.208 44 L C 2.303 179.138 176.870 -0.058 0.000 1.085 44 L CA 1.655 56.443 54.840 -0.086 0.000 0.755 44 L CB -0.256 41.747 42.059 -0.093 0.000 0.904 44 L HN 0.262 nan 8.230 nan 0.000 0.435 45 R N -0.956 119.509 120.500 -0.059 0.000 2.066 45 R HA -0.061 4.281 4.340 0.003 0.000 0.232 45 R C 2.010 178.288 176.300 -0.036 0.000 1.131 45 R CA 1.025 57.099 56.100 -0.043 0.000 0.955 45 R CB -0.531 29.743 30.300 -0.043 0.000 0.851 45 R HN 0.289 nan 8.270 nan 0.000 0.432 46 L N 0.539 121.735 121.223 -0.044 0.000 2.131 46 L HA -0.131 4.211 4.340 0.003 0.000 0.210 46 L C 2.336 179.189 176.870 -0.028 0.000 1.092 46 L CA 1.470 56.287 54.840 -0.038 0.000 0.759 46 L CB -0.785 41.245 42.059 -0.047 0.000 0.903 46 L HN 0.168 nan 8.230 nan 0.000 0.435 47 I N -0.666 119.888 120.570 -0.027 0.000 2.406 47 I HA -0.248 3.924 4.170 0.003 0.000 0.249 47 I C 2.695 178.814 176.117 0.004 0.000 1.122 47 I CA 0.715 62.011 61.300 -0.007 0.000 1.431 47 I CB -0.259 37.736 38.000 -0.009 0.000 1.087 47 I HN 0.332 nan 8.210 nan 0.000 0.424 48 Q N 1.459 121.254 119.800 -0.008 0.000 2.167 48 Q HA -0.237 4.105 4.340 0.003 0.000 0.202 48 Q C 2.398 178.403 176.000 0.007 0.000 0.970 48 Q CA 1.209 57.011 55.803 -0.003 0.000 0.855 48 Q CB -0.095 28.636 28.738 -0.013 0.000 0.911 48 Q HN 0.320 nan 8.270 nan 0.000 0.438 49 R N 0.796 121.296 120.500 0.000 0.000 2.082 49 R HA -0.154 4.188 4.340 0.003 0.000 0.234 49 R C 2.237 178.551 176.300 0.023 0.000 1.136 49 R CA 1.601 57.703 56.100 0.003 0.000 0.935 49 R CB -0.676 29.616 30.300 -0.013 0.000 0.842 49 R HN 0.369 nan 8.270 nan 0.000 0.430 50 I N 1.255 121.840 120.570 0.025 0.000 2.151 50 I HA -0.263 3.909 4.170 0.003 0.000 0.243 50 I C 2.390 178.633 176.117 0.210 0.000 1.080 50 I CA 2.216 63.551 61.300 0.058 0.000 1.339 50 I CB -1.814 36.211 38.000 0.043 0.000 1.039 50 I HN 0.347 nan 8.210 nan 0.000 0.409 51 T N -2.394 112.248 114.554 0.147 0.000 3.035 51 T HA -0.090 4.262 4.350 0.003 0.000 0.268 51 T C 1.349 176.098 174.700 0.080 0.000 1.109 51 T CA 0.815 62.984 62.100 0.115 0.000 1.119 51 T CB -0.295 68.594 68.868 0.035 0.000 0.900 51 T HN 0.158 nan 8.240 nan 0.000 0.503 52 D N 1.310 121.757 120.400 0.078 0.000 2.312 52 D HA 0.037 4.679 4.640 0.003 0.000 0.211 52 D C 2.104 178.456 176.300 0.085 0.000 0.964 52 D CA 0.474 54.507 54.000 0.056 0.000 0.877 52 D CB -0.251 40.570 40.800 0.035 0.000 0.924 52 D HN 0.401 nan 8.370 nan 0.000 0.515 53 R N -0.198 120.401 120.500 0.166 0.000 2.276 53 R HA 0.103 4.445 4.340 0.003 0.000 0.203 53 R C 0.534 177.008 176.300 0.290 0.000 1.017 53 R CA 0.066 56.309 56.100 0.237 0.000 1.010 53 R CB 0.046 30.485 30.300 0.232 0.000 0.900 53 R HN 0.109 nan 8.270 nan 0.000 0.469 54 L N 1.796 123.091 121.223 0.120 0.000 2.439 54 L HA 0.121 4.463 4.340 0.003 0.000 0.269 54 L C -1.204 175.643 176.870 -0.038 0.000 1.179 54 L CA -1.511 53.259 54.840 -0.116 0.000 0.828 54 L CB 0.756 42.680 42.059 -0.224 0.000 1.106 54 L HN 0.055 nan 8.230 nan 0.000 0.467 55 P HA -0.057 nan 4.420 nan 0.000 0.221 55 P C -0.023 177.265 177.300 -0.020 0.000 1.150 55 P CA 0.823 63.913 63.100 -0.017 0.000 0.800 55 P CB 0.314 32.004 31.700 -0.017 0.000 0.787 56 A N -0.358 122.438 122.820 -0.039 0.000 2.354 56 A HA 0.558 4.880 4.320 0.003 0.000 0.321 56 A C -0.295 177.269 177.584 -0.033 0.000 1.125 56 A CA -0.795 51.224 52.037 -0.030 0.000 0.799 56 A CB 1.033 20.016 19.000 -0.028 0.000 1.293 56 A HN -0.048 nan 8.150 nan 0.000 0.452 57 K N 0.638 121.025 120.400 -0.022 0.000 2.401 57 K HA 0.555 4.877 4.320 0.003 0.000 0.278 57 K C -0.370 176.215 176.600 -0.026 0.000 1.018 57 K CA 0.766 57.041 56.287 -0.020 0.000 0.981 57 K CB 0.686 33.179 32.500 -0.013 0.000 0.933 57 K HN 1.116 nan 8.250 nan 0.000 0.477 58 A N 4.765 127.569 122.820 -0.028 0.000 2.449 58 A HA 0.527 4.849 4.320 0.003 0.000 0.302 58 A C -2.643 174.926 177.584 -0.024 0.000 1.048 58 A CA -1.701 50.319 52.037 -0.029 0.000 0.708 58 A CB 0.929 19.904 19.000 -0.041 0.000 1.274 58 A HN 0.753 nan 8.150 nan 0.000 0.410 59 P HA 0.242 nan 4.420 nan 0.000 0.264 59 P C -0.843 176.443 177.300 -0.023 0.000 1.193 59 P CA -0.019 63.069 63.100 -0.021 0.000 0.763 59 P CB 0.605 32.293 31.700 -0.020 0.000 0.810 60 L N 4.763 125.972 121.223 -0.022 0.000 2.282 60 L HA 0.380 4.722 4.340 0.003 0.000 0.288 60 L C -0.665 176.188 176.870 -0.029 0.000 1.033 60 L CA -0.375 54.451 54.840 -0.023 0.000 0.807 60 L CB 0.375 42.423 42.059 -0.019 0.000 1.209 60 L HN 0.258 nan 8.230 nan 0.000 0.423 61 L N 3.483 124.685 121.223 -0.034 0.000 2.319 61 L HA 0.560 4.902 4.340 0.003 0.000 0.267 61 L C -0.006 176.828 176.870 -0.060 0.000 1.011 61 L CA -0.826 53.986 54.840 -0.047 0.000 0.818 61 L CB 1.869 43.900 42.059 -0.047 0.000 1.316 61 L HN 0.578 nan 8.230 nan 0.000 0.432 62 E N 1.814 121.952 120.200 -0.102 0.000 2.283 62 E HA 0.433 4.785 4.350 0.003 0.000 0.278 62 E C -1.539 174.920 176.600 -0.236 0.000 1.027 62 E CA -0.597 55.717 56.400 -0.144 0.000 0.843 62 E CB 1.475 31.058 29.700 -0.195 0.000 1.062 62 E HN 0.340 nan 8.360 nan 0.000 0.401 63 L N 5.200 126.355 121.223 -0.112 0.000 2.727 63 L HA 0.206 4.548 4.340 0.003 0.000 0.255 63 L C -1.636 175.255 176.870 0.034 0.000 0.983 63 L CA -0.442 54.363 54.840 -0.059 0.000 0.945 63 L CB 1.487 43.528 42.059 -0.029 0.000 1.242 63 L HN 0.432 nan 8.230 nan 0.000 0.449 64 D N 2.941 123.379 120.400 0.064 0.000 2.365 64 D HA 0.170 4.812 4.640 0.003 0.000 0.237 64 D C 1.337 177.493 176.300 -0.241 0.000 1.190 64 D CA 0.068 53.782 54.000 -0.476 0.000 0.867 64 D CB 1.450 41.438 40.800 -1.353 0.000 1.050 64 D HN 0.412 nan 8.370 nan 0.000 0.491 65 V N 1.992 121.806 119.914 -0.167 0.000 2.913 65 V HA -0.142 3.980 4.120 0.003 0.000 0.260 65 V C 1.549 177.559 176.094 -0.139 0.000 1.098 65 V CA 1.087 63.343 62.300 -0.073 0.000 1.121 65 V CB -0.796 31.035 31.823 0.013 0.000 0.714 65 V HN 0.486 nan 8.190 nan 0.000 0.487 66 Q N 1.110 120.708 119.800 -0.337 0.000 2.466 66 Q HA 0.123 4.465 4.340 0.003 0.000 0.210 66 Q C 0.353 176.189 176.000 -0.274 0.000 0.961 66 Q CA 0.266 55.788 55.803 -0.468 0.000 0.953 66 Q CB -0.211 28.201 28.738 -0.544 0.000 1.011 66 Q HN 0.830 nan 8.270 nan 0.000 0.516 67 N N 0.611 119.155 118.700 -0.260 0.000 2.564 67 N HA 0.030 4.772 4.740 0.003 0.000 0.248 67 N C 0.448 175.875 175.510 -0.139 0.000 0.986 67 N CA -0.099 52.774 53.050 -0.296 0.000 0.921 67 N CB 0.761 38.840 38.487 -0.681 0.000 1.136 67 N HN -0.089 nan 8.380 nan 0.000 0.509 68 E N 1.778 121.942 120.200 -0.060 0.000 2.171 68 E HA -0.236 4.116 4.350 0.003 0.000 0.197 68 E C 0.712 177.308 176.600 -0.006 0.000 0.997 68 E CA 1.336 57.737 56.400 0.001 0.000 0.810 68 E CB 0.201 29.916 29.700 0.026 0.000 0.738 68 E HN 0.739 nan 8.360 nan 0.000 0.467 69 E N -0.204 119.968 120.200 -0.046 0.000 2.051 69 E HA -0.179 4.173 4.350 0.003 0.000 0.192 69 E C 2.066 178.722 176.600 0.094 0.000 0.991 69 E CA 0.908 57.307 56.400 -0.001 0.000 0.799 69 E CB -0.191 29.495 29.700 -0.024 0.000 0.748 69 E HN 0.343 nan 8.360 nan 0.000 0.449 70 H N 0.469 119.515 119.070 -0.039 0.000 2.290 70 H HA -0.130 4.428 4.556 0.003 0.000 0.298 70 H C 2.095 177.405 175.328 -0.030 0.000 1.087 70 H CA 0.925 56.948 56.048 -0.042 0.000 1.291 70 H CB -0.436 29.274 29.762 -0.087 0.000 1.369 70 H HN 0.067 nan 8.280 nan 0.000 0.492 71 L N 0.407 121.694 121.223 0.106 0.000 2.012 71 L HA -0.040 4.302 4.340 0.003 0.000 0.210 71 L C 1.542 178.434 176.870 0.037 0.000 1.073 71 L CA 1.502 56.374 54.840 0.054 0.000 0.748 71 L CB -1.512 40.576 42.059 0.049 0.000 0.891 71 L HN 0.183 nan 8.230 nan 0.000 0.431 72 A N -1.555 121.288 122.820 0.040 0.000 3.091 72 A HA 0.449 4.771 4.320 0.003 0.000 0.264 72 A C 1.130 178.732 177.584 0.030 0.000 1.673 72 A CA 0.819 52.873 52.037 0.028 0.000 1.362 72 A CB -0.217 18.798 19.000 0.026 0.000 1.137 72 A HN 0.469 nan 8.150 nan 0.000 0.617 73 S N 0.289 116.004 115.700 0.025 0.000 2.612 73 S HA -0.126 4.346 4.470 0.003 0.000 0.096 73 S C 1.282 175.889 174.600 0.012 0.000 0.601 73 S CA 0.499 58.715 58.200 0.025 0.000 1.518 73 S CB -1.395 61.834 63.200 0.048 0.000 0.932 73 S HN 0.397 nan 8.310 nan 0.000 0.265 74 L N 2.479 123.708 121.223 0.010 0.000 1.978 74 L HA -0.110 4.232 4.340 0.003 0.000 0.218 74 L C 2.881 179.743 176.870 -0.014 0.000 1.075 74 L CA 2.745 57.580 54.840 -0.007 0.000 0.767 74 L CB -1.325 40.730 42.059 -0.007 0.000 0.890 74 L HN 0.708 nan 8.230 nan 0.000 0.434 75 A N -0.345 122.466 122.820 -0.014 0.000 1.917 75 A HA -0.215 4.107 4.320 0.003 0.000 0.219 75 A C 2.296 179.874 177.584 -0.011 0.000 1.182 75 A CA 1.974 54.001 52.037 -0.017 0.000 0.633 75 A CB -1.353 17.636 19.000 -0.018 0.000 0.819 75 A HN 0.582 nan 8.150 nan 0.000 0.448 76 G N -0.549 108.248 108.800 -0.004 0.000 2.459 76 G HA2 -0.254 3.708 3.960 0.003 0.000 0.217 76 G HA3 -0.254 3.708 3.960 0.003 0.000 0.217 76 G C 1.730 176.626 174.900 -0.006 0.000 1.183 76 G CA 0.939 46.038 45.100 -0.002 0.000 0.776 76 G HN 0.607 nan 8.290 nan 0.000 0.552 77 R N -0.245 120.249 120.500 -0.009 0.000 2.120 77 R HA 0.003 4.345 4.340 0.003 0.000 0.234 77 R C 2.555 178.844 176.300 -0.017 0.000 1.123 77 R CA 0.944 57.035 56.100 -0.015 0.000 0.975 77 R CB -0.436 29.850 30.300 -0.023 0.000 0.866 77 R HN 0.318 nan 8.270 nan 0.000 0.446 78 V N 0.425 120.328 119.914 -0.018 0.000 2.379 78 V HA -0.192 3.930 4.120 0.003 0.000 0.245 78 V C 2.079 178.164 176.094 -0.015 0.000 1.044 78 V CA 2.048 64.336 62.300 -0.019 0.000 1.036 78 V CB -0.389 31.421 31.823 -0.023 0.000 0.664 78 V HN 0.367 nan 8.190 nan 0.000 0.453 79 T N -0.298 114.249 114.554 -0.012 0.000 2.720 79 T HA -0.230 4.122 4.350 0.003 0.000 0.268 79 T C 1.773 176.469 174.700 -0.007 0.000 1.037 79 T CA 1.748 63.843 62.100 -0.008 0.000 1.144 79 T CB -0.248 68.617 68.868 -0.005 0.000 0.864 79 T HN 0.580 nan 8.240 nan 0.000 0.444 80 E N 0.966 121.161 120.200 -0.008 0.000 2.058 80 E HA -0.109 4.243 4.350 0.003 0.000 0.194 80 E C 2.464 179.059 176.600 -0.009 0.000 0.997 80 E CA 1.181 57.576 56.400 -0.007 0.000 0.801 80 E CB -0.190 29.505 29.700 -0.008 0.000 0.746 80 E HN 0.505 nan 8.360 nan 0.000 0.450 81 A N 1.053 123.866 122.820 -0.012 0.000 2.016 81 A HA -0.039 4.283 4.320 0.003 0.000 0.217 81 A C 2.136 179.713 177.584 -0.012 0.000 1.162 81 A CA 0.763 52.793 52.037 -0.013 0.000 0.662 81 A CB -0.438 18.552 19.000 -0.016 0.000 0.812 81 A HN 0.392 nan 8.150 nan 0.000 0.450 82 I N -4.859 115.704 120.570 -0.011 0.000 3.941 82 I HA 0.514 4.686 4.170 0.003 0.000 0.321 82 I C 0.821 176.934 176.117 -0.007 0.000 1.284 82 I CA 0.378 61.672 61.300 -0.010 0.000 1.226 82 I CB 0.049 38.043 38.000 -0.011 0.000 1.045 82 I HN 0.345 nan 8.210 nan 0.000 0.420 83 G N 2.039 110.835 108.800 -0.006 0.000 3.067 83 G HA2 0.150 4.112 3.960 0.003 0.000 0.686 83 G HA3 0.150 4.112 3.960 0.003 0.000 0.686 83 G C -0.119 174.779 174.900 -0.003 0.000 1.119 83 G CA -0.579 44.519 45.100 -0.004 0.000 0.790 83 G HN 0.811 nan 8.290 nan 0.000 0.605 84 A N 0.993 123.812 122.820 -0.002 0.000 2.580 84 A HA 0.596 4.918 4.320 0.003 0.000 0.244 84 A C 2.128 179.713 177.584 0.001 0.000 1.045 84 A CA 2.439 54.476 52.037 0.000 0.000 0.761 84 A CB -0.150 18.851 19.000 0.001 0.000 0.962 84 A HN 2.977 nan 8.150 nan 0.000 0.512 85 G N 2.200 111.001 108.800 0.002 0.000 2.179 85 G HA2 -0.226 3.736 3.960 0.003 0.000 0.260 85 G HA3 -0.226 3.736 3.960 0.003 0.000 0.260 85 G C 0.065 174.967 174.900 0.003 0.000 0.977 85 G CA 0.257 45.359 45.100 0.004 0.000 0.641 85 G HN 0.857 nan 8.290 nan 0.000 0.533 86 N N 0.710 119.410 118.700 0.001 0.000 2.456 86 N HA 0.562 5.304 4.740 0.003 0.000 0.288 86 N C 0.113 175.622 175.510 -0.001 0.000 1.059 86 N CA -0.001 53.048 53.050 -0.001 0.000 0.946 86 N CB 1.292 39.777 38.487 -0.003 0.000 1.150 86 N HN 0.398 nan 8.380 nan 0.000 0.479 87 K N 0.959 121.359 120.400 -0.001 0.000 2.238 87 K HA 0.513 4.835 4.320 0.003 0.000 0.239 87 K C -0.161 176.435 176.600 -0.008 0.000 0.987 87 K CA -0.780 55.505 56.287 -0.003 0.000 0.857 87 K CB 1.756 34.259 32.500 0.004 0.000 1.154 87 K HN 0.252 nan 8.250 nan 0.000 0.439 88 L N 1.568 122.782 121.223 -0.015 0.000 2.417 88 L HA 0.057 4.399 4.340 0.003 0.000 0.268 88 L C 0.686 177.548 176.870 -0.015 0.000 1.158 88 L CA 0.199 55.029 54.840 -0.018 0.000 0.819 88 L CB 0.459 42.501 42.059 -0.028 0.000 1.112 88 L HN 0.688 nan 8.230 nan 0.000 0.458 89 D N 1.139 121.533 120.400 -0.009 0.000 2.423 89 D HA 0.174 4.816 4.640 0.003 0.000 0.208 89 D C 0.553 176.851 176.300 -0.003 0.000 1.068 89 D CA 0.356 54.353 54.000 -0.005 0.000 0.860 89 D CB 1.367 42.166 40.800 -0.001 0.000 0.992 89 D HN 0.653 nan 8.370 nan 0.000 0.504 90 G N 0.262 109.060 108.800 -0.003 0.000 2.706 90 G HA2 0.510 4.472 3.960 0.003 0.000 0.297 90 G HA3 0.510 4.472 3.960 0.003 0.000 0.297 90 G C -1.469 173.431 174.900 -0.001 0.000 1.403 90 G CA -0.318 44.785 45.100 0.005 0.000 0.954 90 G HN -0.074 nan 8.290 nan 0.000 0.500 91 V N 0.978 120.896 119.914 0.007 0.000 2.577 91 V HA 0.543 4.665 4.120 0.003 0.000 0.303 91 V C -0.530 175.600 176.094 0.060 0.000 1.042 91 V CA -0.684 61.622 62.300 0.010 0.000 0.872 91 V CB 1.944 33.749 31.823 -0.029 0.000 0.998 91 V HN 0.633 nan 8.190 nan 0.000 0.423 92 V N 4.361 124.319 119.914 0.073 0.000 2.384 92 V HA 0.398 4.520 4.120 0.003 0.000 0.287 92 V C -0.230 175.962 176.094 0.163 0.000 1.020 92 V CA -0.628 61.746 62.300 0.124 0.000 0.850 92 V CB 1.429 33.303 31.823 0.084 0.000 0.987 92 V HN 0.872 nan 8.190 nan 0.000 0.436 93 H N 5.006 124.172 119.070 0.159 0.000 2.640 93 H HA 0.593 5.152 4.556 0.005 0.000 0.297 93 H C -0.052 175.369 175.328 0.155 0.000 1.073 93 H CA -0.088 56.070 56.048 0.184 0.000 1.305 93 H CB 1.649 31.634 29.762 0.373 0.000 1.404 93 H HN 0.692 nan 8.280 nan 0.000 0.459 94 A N 7.640 130.455 122.820 -0.008 0.000 2.812 94 A HA 0.289 4.611 4.320 0.003 0.000 0.294 94 A C -0.179 177.404 177.584 -0.000 0.000 1.014 94 A CA -0.428 51.649 52.037 0.068 0.000 1.024 94 A CB -0.277 18.768 19.000 0.075 0.000 1.162 94 A HN 0.590 nan 8.150 nan 0.000 0.511 95 I N 0.979 121.465 120.570 -0.142 0.000 2.321 95 I HA 0.577 4.749 4.170 0.003 0.000 0.291 95 I C 0.525 176.728 176.117 0.143 0.000 0.998 95 I CA -0.369 60.877 61.300 -0.089 0.000 1.227 95 I CB 1.864 39.679 38.000 -0.309 0.000 1.368 95 I HN 0.330 nan 8.210 nan 0.000 0.466 96 G N 5.952 114.856 108.800 0.174 0.000 2.731 96 G HA2 0.709 4.671 3.960 0.003 0.000 0.298 96 G HA3 0.709 4.671 3.960 0.003 0.000 0.298 96 G C -1.826 173.237 174.900 0.271 0.000 1.424 96 G CA -0.386 44.843 45.100 0.215 0.000 1.029 96 G HN 0.379 nan 8.290 nan 0.000 0.518 97 F N 2.379 122.366 119.950 0.062 0.000 2.688 97 F HA 0.648 5.178 4.527 0.004 0.000 0.332 97 F C -1.766 174.045 175.800 0.020 0.000 1.131 97 F CA -1.074 56.947 58.000 0.034 0.000 1.113 97 F CB 2.043 41.062 39.000 0.031 0.000 1.359 97 F HN 0.575 nan 8.300 nan 0.000 0.551 98 M N 9.033 128.170 119.600 -0.772 0.000 2.253 98 M HA 0.643 5.125 4.480 0.003 0.000 0.314 98 M C -2.704 172.937 176.300 -1.098 0.000 1.019 98 M CA -2.684 52.174 55.300 -0.737 0.000 0.932 98 M CB 1.599 33.993 32.600 -0.343 0.000 1.606 98 M HN 0.276 nan 8.290 nan 0.000 0.430 99 P HA 0.050 nan 4.420 nan 0.000 0.267 99 P C -0.041 177.113 177.300 -0.243 0.000 1.201 99 P CA 0.117 62.937 63.100 -0.466 0.000 0.775 99 P CB 0.418 32.014 31.700 -0.174 0.000 0.854 100 Q N 0.337 120.075 119.800 -0.102 0.000 2.181 100 Q HA -0.187 4.155 4.340 0.003 0.000 0.205 100 Q C 1.859 177.847 176.000 -0.021 0.000 0.980 100 Q CA 1.841 57.619 55.803 -0.042 0.000 0.862 100 Q CB -0.566 28.178 28.738 0.010 0.000 0.905 100 Q HN 0.534 nan 8.270 nan 0.000 0.429 101 T N -0.491 114.046 114.554 -0.028 0.000 2.881 101 T HA -0.085 4.267 4.350 0.003 0.000 0.270 101 T C 1.423 176.134 174.700 0.018 0.000 1.068 101 T CA 1.286 63.381 62.100 -0.008 0.000 1.131 101 T CB -0.196 68.652 68.868 -0.034 0.000 0.871 101 T HN 0.492 nan 8.240 nan 0.000 0.479 102 G N -0.076 108.717 108.800 -0.012 0.000 3.141 102 G HA2 0.390 4.352 3.960 0.003 0.000 0.218 102 G HA3 0.390 4.352 3.960 0.003 0.000 0.218 102 G C 0.244 175.244 174.900 0.167 0.000 1.170 102 G CA -0.194 44.975 45.100 0.115 0.000 0.769 102 G HN 0.373 nan 8.290 nan 0.000 0.546 103 M N -2.003 117.640 119.600 0.071 0.000 2.755 103 M HA 0.443 4.925 4.480 0.003 0.000 0.273 103 M C 1.252 177.590 176.300 0.064 0.000 1.278 103 M CA 0.119 55.444 55.300 0.041 0.000 0.819 103 M CB 1.698 34.268 32.600 -0.051 0.000 1.694 103 M HN 0.309 nan 8.290 nan 0.000 0.460 104 G N 1.506 110.350 108.800 0.074 0.000 2.774 104 G HA2 -0.356 3.606 3.960 0.003 0.000 0.342 104 G HA3 -0.356 3.606 3.960 0.003 0.000 0.342 104 G C 0.628 175.574 174.900 0.077 0.000 1.185 104 G CA 1.342 46.488 45.100 0.077 0.000 0.956 104 G HN 0.823 nan 8.290 nan 0.000 0.561 105 I N 1.272 121.882 120.570 0.066 0.000 3.081 105 I HA 0.284 4.456 4.170 0.003 0.000 0.274 105 I C 1.008 177.168 176.117 0.071 0.000 1.178 105 I CA 0.739 62.076 61.300 0.062 0.000 1.460 105 I CB -0.120 37.910 38.000 0.050 0.000 1.137 105 I HN 0.432 nan 8.210 nan 0.000 0.443 106 N N 2.471 121.217 118.700 0.077 0.000 2.454 106 N HA 0.118 4.860 4.740 0.003 0.000 0.260 106 N C -2.393 173.192 175.510 0.125 0.000 1.218 106 N CA -0.954 52.150 53.050 0.089 0.000 0.904 106 N CB 0.468 39.002 38.487 0.078 0.000 1.065 106 N HN 0.064 nan 8.380 nan 0.000 0.462 107 P HA -0.075 nan 4.420 nan 0.000 0.267 107 P C 0.239 177.688 177.300 0.249 0.000 1.195 107 P CA 0.090 63.289 63.100 0.165 0.000 0.773 107 P CB 0.298 32.103 31.700 0.176 0.000 0.837 108 F N 1.999 121.993 119.950 0.073 0.000 2.120 108 F HA -0.254 4.277 4.527 0.006 0.000 0.300 108 F C 1.701 177.821 175.800 0.533 0.000 1.095 108 F CA 1.586 59.677 58.000 0.151 0.000 1.249 108 F CB -0.308 38.563 39.000 -0.214 0.000 0.995 108 F HN 0.137 nan 8.300 nan 0.000 0.480 109 F N 1.017 121.088 119.950 0.201 0.000 2.234 109 F HA -0.134 4.395 4.527 0.003 0.000 0.299 109 F C 2.050 177.880 175.800 0.049 0.000 1.087 109 F CA 1.235 59.298 58.000 0.105 0.000 1.340 109 F CB -1.135 37.961 39.000 0.159 0.000 1.031 109 F HN 0.043 nan 8.300 nan 0.000 0.500 110 D N -0.212 120.341 120.400 0.256 0.000 2.340 110 D HA 0.115 4.757 4.640 0.003 0.000 0.220 110 D C 0.831 177.152 176.300 0.035 0.000 1.039 110 D CA 0.238 54.313 54.000 0.124 0.000 0.866 110 D CB -0.248 40.622 40.800 0.117 0.000 0.913 110 D HN 0.025 nan 8.370 nan 0.000 0.523 111 A N 2.154 124.974 122.820 -0.000 0.000 2.438 111 A HA 0.362 4.684 4.320 0.003 0.000 0.280 111 A C -2.153 175.279 177.584 -0.254 0.000 1.160 111 A CA -0.971 50.971 52.037 -0.159 0.000 0.821 111 A CB 0.005 18.812 19.000 -0.322 0.000 1.101 111 A HN -0.064 nan 8.150 nan 0.000 0.515 112 P HA 0.020 nan 4.420 nan 0.000 0.272 112 P C 0.389 177.562 177.300 -0.211 0.000 1.223 112 P CA -0.114 62.898 63.100 -0.147 0.000 0.784 112 P CB 0.342 31.986 31.700 -0.092 0.000 0.923 113 Y N 2.237 122.375 120.300 -0.271 0.000 2.352 113 Y HA -0.138 4.413 4.550 0.001 0.000 0.292 113 Y C 2.227 177.993 175.900 -0.224 0.000 1.136 113 Y CA 1.802 59.719 58.100 -0.305 0.000 1.227 113 Y CB -0.899 37.423 38.460 -0.230 0.000 0.991 113 Y HN 0.409 nan 8.280 nan 0.000 0.545 114 A N -0.243 122.441 122.820 -0.227 0.000 1.969 114 A HA -0.149 4.173 4.320 0.003 0.000 0.218 114 A C 1.895 179.317 177.584 -0.270 0.000 1.169 114 A CA 1.842 53.737 52.037 -0.237 0.000 0.635 114 A CB -0.554 18.386 19.000 -0.100 0.000 0.810 114 A HN 0.470 nan 8.150 nan 0.000 0.445 115 D N -0.242 120.002 120.400 -0.261 0.000 2.103 115 D HA -0.071 4.571 4.640 0.003 0.000 0.199 115 D C 2.137 178.236 176.300 -0.335 0.000 0.978 115 D CA 1.374 55.230 54.000 -0.240 0.000 0.829 115 D CB -0.495 40.179 40.800 -0.211 0.000 0.981 115 D HN 0.215 nan 8.370 nan 0.000 0.464 116 V N 0.822 120.434 119.914 -0.504 0.000 2.255 116 V HA -0.241 3.881 4.120 0.003 0.000 0.247 116 V C 2.606 178.386 176.094 -0.523 0.000 1.051 116 V CA 1.931 63.906 62.300 -0.541 0.000 1.018 116 V CB -0.779 30.570 31.823 -0.790 0.000 0.641 116 V HN 0.185 nan 8.190 nan 0.000 0.445 117 S N -0.582 114.558 115.700 -0.934 0.000 2.374 117 S HA -0.331 4.141 4.470 0.003 0.000 0.227 117 S C 2.144 176.591 174.600 -0.256 0.000 1.037 117 S CA 2.445 60.211 58.200 -0.723 0.000 1.024 117 S CB -0.328 62.363 63.200 -0.848 0.000 0.861 117 S HN 0.637 nan 8.310 nan 0.000 0.456 118 K N 0.018 120.307 120.400 -0.186 0.000 2.026 118 K HA -0.045 4.277 4.320 0.003 0.000 0.208 118 K C 2.197 178.842 176.600 0.076 0.000 1.048 118 K CA 1.450 57.742 56.287 0.008 0.000 0.929 118 K CB -0.896 31.624 32.500 0.034 0.000 0.713 118 K HN 0.419 nan 8.250 nan 0.000 0.439 119 G N 1.285 110.071 108.800 -0.023 0.000 2.442 119 G HA2 -0.215 3.747 3.960 0.003 0.000 0.219 119 G HA3 -0.215 3.747 3.960 0.003 0.000 0.219 119 G C 1.490 176.438 174.900 0.081 0.000 1.141 119 G CA 0.947 46.042 45.100 -0.007 0.000 0.763 119 G HN 0.294 nan 8.290 nan 0.000 0.554 120 I N -0.531 120.076 120.570 0.061 0.000 2.406 120 I HA -0.093 4.080 4.170 0.003 0.000 0.249 120 I C 2.519 178.760 176.117 0.207 0.000 1.122 120 I CA 0.734 62.106 61.300 0.120 0.000 1.431 120 I CB -0.333 37.719 38.000 0.085 0.000 1.087 120 I HN 0.129 nan 8.210 nan 0.000 0.424 121 H N 1.580 120.682 119.070 0.054 0.000 2.290 121 H HA -0.147 4.411 4.556 0.003 0.000 0.298 121 H C 2.187 177.629 175.328 0.190 0.000 1.087 121 H CA 1.973 58.072 56.048 0.085 0.000 1.291 121 H CB -0.152 29.604 29.762 -0.010 0.000 1.369 121 H HN 0.249 nan 8.280 nan 0.000 0.492 122 I N -0.526 120.222 120.570 0.297 0.000 2.333 122 I HA -0.175 3.997 4.170 0.003 0.000 0.246 122 I C 2.435 178.744 176.117 0.320 0.000 1.106 122 I CA 1.126 62.569 61.300 0.238 0.000 1.411 122 I CB -0.070 38.062 38.000 0.221 0.000 1.082 122 I HN 0.110 nan 8.210 nan 0.000 0.420 123 S N 0.204 116.076 115.700 0.286 0.000 2.414 123 S HA 0.101 4.573 4.470 0.003 0.000 0.227 123 S C 1.767 176.514 174.600 0.246 0.000 1.022 123 S CA 1.038 59.407 58.200 0.282 0.000 0.958 123 S CB 0.146 63.458 63.200 0.186 0.000 0.797 123 S HN 0.518 nan 8.310 nan 0.000 0.493 124 A N -0.194 122.764 122.820 0.228 0.000 1.989 124 A HA 0.347 4.669 4.320 0.003 0.000 0.201 124 A C 1.695 179.405 177.584 0.210 0.000 1.720 124 A CA 0.013 52.150 52.037 0.166 0.000 0.956 124 A CB -0.939 18.156 19.000 0.158 0.000 1.094 124 A HN 0.393 nan 8.150 nan 0.000 0.561 125 Y N 2.280 122.668 120.300 0.146 0.000 2.293 125 Y HA -0.170 4.381 4.550 0.002 0.000 0.291 125 Y C 2.599 178.602 175.900 0.172 0.000 1.137 125 Y CA 2.066 60.241 58.100 0.126 0.000 1.202 125 Y CB 0.002 38.501 38.460 0.065 0.000 0.990 125 Y HN 0.394 nan 8.280 nan 0.000 0.537 126 S N -1.143 114.788 115.700 0.385 0.000 2.474 126 S HA -0.245 4.227 4.470 0.003 0.000 0.235 126 S C 1.811 176.544 174.600 0.222 0.000 0.997 126 S CA 0.882 59.283 58.200 0.335 0.000 0.949 126 S CB -1.121 62.339 63.200 0.434 0.000 0.766 126 S HN 0.656 nan 8.310 nan 0.000 0.517 127 Y N 2.469 122.680 120.300 -0.148 0.000 2.200 127 Y HA 0.104 4.659 4.550 0.009 0.000 0.290 127 Y C 2.615 178.410 175.900 -0.175 0.000 1.137 127 Y CA 0.891 58.764 58.100 -0.378 0.000 1.163 127 Y CB -0.875 37.270 38.460 -0.524 0.000 0.988 127 Y HN 0.339 nan 8.280 nan 0.000 0.518 128 A N -1.090 121.629 122.820 -0.169 0.000 1.930 128 A HA -0.138 4.184 4.320 0.003 0.000 0.217 128 A C 2.391 179.801 177.584 -0.289 0.000 1.175 128 A CA 1.787 53.665 52.037 -0.265 0.000 0.627 128 A CB -1.008 17.808 19.000 -0.307 0.000 0.815 128 A HN 0.469 nan 8.150 nan 0.000 0.443 129 S N -0.492 115.039 115.700 -0.280 0.000 2.356 129 S HA -0.164 4.308 4.470 0.003 0.000 0.223 129 S C 2.056 176.602 174.600 -0.090 0.000 1.032 129 S CA 1.822 59.938 58.200 -0.140 0.000 1.005 129 S CB -0.366 62.846 63.200 0.021 0.000 0.867 129 S HN 0.588 nan 8.310 nan 0.000 0.449 130 M N 0.878 120.433 119.600 -0.075 0.000 2.132 130 M HA -0.073 4.409 4.480 0.003 0.000 0.263 130 M C 2.470 178.672 176.300 -0.163 0.000 1.065 130 M CA 1.309 56.564 55.300 -0.075 0.000 1.122 130 M CB -0.493 32.107 32.600 -0.001 0.000 1.365 130 M HN 0.404 nan 8.290 nan 0.000 0.411 131 A N 0.523 123.179 122.820 -0.272 0.000 1.908 131 A HA -0.248 4.074 4.320 0.003 0.000 0.218 131 A C 2.118 179.568 177.584 -0.223 0.000 1.181 131 A CA 2.181 54.044 52.037 -0.290 0.000 0.627 131 A CB -0.731 18.057 19.000 -0.354 0.000 0.818 131 A HN 0.491 nan 8.150 nan 0.000 0.445 132 K N -0.390 119.907 120.400 -0.171 0.000 2.057 132 K HA -0.043 4.279 4.320 0.003 0.000 0.206 132 K C 2.155 178.695 176.600 -0.100 0.000 1.050 132 K CA 1.205 57.421 56.287 -0.118 0.000 0.935 132 K CB -0.367 32.083 32.500 -0.082 0.000 0.715 132 K HN 0.333 nan 8.250 nan 0.000 0.439 133 A N 1.068 123.837 122.820 -0.086 0.000 1.940 133 A HA -0.110 4.212 4.320 0.003 0.000 0.219 133 A C 1.983 179.518 177.584 -0.082 0.000 1.176 133 A CA 1.425 53.426 52.037 -0.059 0.000 0.631 133 A CB -0.312 18.666 19.000 -0.037 0.000 0.814 133 A HN 0.369 nan 8.150 nan 0.000 0.446 134 L N -1.622 119.525 121.223 -0.127 0.000 2.575 134 L HA 0.118 4.460 4.340 0.003 0.000 0.228 134 L C 1.980 178.723 176.870 -0.212 0.000 1.075 134 L CA -0.258 54.500 54.840 -0.136 0.000 0.867 134 L CB -0.147 41.841 42.059 -0.117 0.000 1.097 134 L HN 0.172 nan 8.230 nan 0.000 0.485 135 L N 1.304 122.320 121.223 -0.345 0.000 2.043 135 L HA -0.143 4.199 4.340 0.003 0.000 0.212 135 L C -0.202 176.301 176.870 -0.612 0.000 1.075 135 L CA 2.351 56.775 54.840 -0.694 0.000 0.752 135 L CB -2.001 39.350 42.059 -1.180 0.000 0.891 135 L HN 0.112 nan 8.230 nan 0.000 0.432 136 P HA -0.107 nan 4.420 nan 0.000 0.221 136 P C 1.220 178.526 177.300 0.010 0.000 1.145 136 P CA 1.254 64.363 63.100 0.015 0.000 0.795 136 P CB -0.045 31.678 31.700 0.038 0.000 0.775 137 I N -6.972 113.566 120.570 -0.053 0.000 3.816 137 I HA 0.337 4.509 4.170 0.003 0.000 0.334 137 I C 0.128 176.225 176.117 -0.033 0.000 1.551 137 I CA -0.244 61.041 61.300 -0.024 0.000 1.153 137 I CB -0.323 37.664 38.000 -0.022 0.000 1.197 137 I HN -0.273 nan 8.210 nan 0.000 0.439 138 M N 1.336 120.906 119.600 -0.050 0.000 2.363 138 M HA 0.408 4.890 4.480 0.003 0.000 0.343 138 M C -0.280 176.029 176.300 0.015 0.000 1.165 138 M CA -0.513 54.765 55.300 -0.037 0.000 1.046 138 M CB 1.208 33.756 32.600 -0.086 0.000 1.648 138 M HN 0.116 nan 8.290 nan 0.000 0.452 139 N N 2.518 121.225 118.700 0.012 0.000 2.508 139 N HA 0.282 5.024 4.740 0.003 0.000 0.264 139 N C -2.485 173.047 175.510 0.037 0.000 1.216 139 N CA -1.116 51.949 53.050 0.024 0.000 0.943 139 N CB 0.100 38.593 38.487 0.009 0.000 1.113 139 N HN 0.256 nan 8.380 nan 0.000 0.447 140 P HA 0.062 nan 4.420 nan 0.000 0.266 140 P C 0.821 178.129 177.300 0.013 0.000 1.195 140 P CA 0.595 63.717 63.100 0.037 0.000 0.768 140 P CB 0.404 32.119 31.700 0.024 0.000 0.838 141 G N 1.074 109.879 108.800 0.008 0.000 2.195 141 G HA2 -0.166 3.796 3.960 0.003 0.000 0.246 141 G HA3 -0.166 3.796 3.960 0.003 0.000 0.246 141 G C 0.670 175.567 174.900 -0.006 0.000 0.984 141 G CA -0.100 44.994 45.100 -0.011 0.000 0.633 141 G HN 0.891 nan 8.290 nan 0.000 0.525 142 G N -0.540 108.264 108.800 0.006 0.000 2.611 142 G HA2 0.570 4.532 3.960 0.003 0.000 0.273 142 G HA3 0.570 4.532 3.960 0.003 0.000 0.273 142 G C 0.095 175.000 174.900 0.007 0.000 1.305 142 G CA 0.944 46.045 45.100 0.002 0.000 1.010 142 G HN 1.504 nan 8.290 nan 0.000 0.509 143 S N -1.295 114.409 115.700 0.008 0.000 2.592 143 S HA 0.484 4.956 4.470 0.003 0.000 0.275 143 S C -1.018 173.600 174.600 0.029 0.000 1.169 143 S CA -0.706 57.509 58.200 0.025 0.000 0.958 143 S CB 0.662 63.883 63.200 0.035 0.000 1.095 143 S HN 0.474 nan 8.310 nan 0.000 0.471 144 I N 4.531 125.128 120.570 0.044 0.000 2.404 144 I HA 0.621 4.793 4.170 0.003 0.000 0.293 144 I C -0.313 175.911 176.117 0.177 0.000 0.992 144 I CA -0.952 60.387 61.300 0.065 0.000 1.149 144 I CB 1.932 39.907 38.000 -0.041 0.000 1.315 144 I HN 0.495 nan 8.210 nan 0.000 0.446 145 V N 2.974 123.018 119.914 0.217 0.000 2.638 145 V HA 0.973 5.095 4.120 0.003 0.000 0.306 145 V C -0.219 176.068 176.094 0.322 0.000 1.052 145 V CA -0.194 62.239 62.300 0.221 0.000 0.885 145 V CB 1.298 33.194 31.823 0.121 0.000 0.999 145 V HN 0.771 nan 8.190 nan 0.000 0.424 146 G N 4.837 113.752 108.800 0.191 0.000 2.489 146 G HA2 0.678 4.640 3.960 0.003 0.000 0.327 146 G HA3 0.678 4.640 3.960 0.003 0.000 0.327 146 G C -0.804 174.110 174.900 0.023 0.000 1.189 146 G CA -1.080 44.071 45.100 0.084 0.000 0.962 146 G HN 0.631 nan 8.290 nan 0.000 0.486 147 M N 1.403 121.060 119.600 0.094 0.000 2.238 147 M HA 0.399 4.881 4.480 0.003 0.000 0.350 147 M C -1.001 175.335 176.300 0.060 0.000 1.138 147 M CA -1.062 54.289 55.300 0.086 0.000 1.040 147 M CB 1.357 34.041 32.600 0.140 0.000 1.639 147 M HN 0.547 nan 8.290 nan 0.000 0.451 148 D N 1.713 122.130 120.400 0.029 0.000 2.374 148 D HA 0.588 5.230 4.640 0.003 0.000 0.239 148 D C -1.872 174.527 176.300 0.165 0.000 0.991 148 D CA -0.252 53.773 54.000 0.043 0.000 0.960 148 D CB 1.796 42.536 40.800 -0.100 0.000 1.284 148 D HN 0.462 nan 8.370 nan 0.000 0.512 149 F N 1.453 121.406 119.950 0.004 0.000 2.579 149 F HA 0.185 4.723 4.527 0.018 0.000 0.325 149 F C -0.480 175.326 175.800 0.010 0.000 1.162 149 F CA -1.048 56.916 58.000 -0.060 0.000 0.946 149 F CB 1.310 40.201 39.000 -0.181 0.000 1.211 149 F HN 0.133 nan 8.300 nan 0.000 0.447 150 D N 8.268 128.442 120.400 -0.377 0.000 2.660 150 D HA -0.027 4.615 4.640 0.003 0.000 0.253 150 D C -1.837 174.394 176.300 -0.114 0.000 1.256 150 D CA -0.758 53.141 54.000 -0.169 0.000 0.914 150 D CB 1.009 41.751 40.800 -0.096 0.000 1.137 150 D HN 0.260 nan 8.370 nan 0.000 0.542 151 P HA 0.034 nan 4.420 nan 0.000 0.272 151 P C 0.890 178.212 177.300 0.037 0.000 1.408 151 P CA -0.053 63.094 63.100 0.077 0.000 0.996 151 P CB 0.131 31.910 31.700 0.132 0.000 1.481 152 S N -0.259 115.453 115.700 0.020 0.000 2.419 152 S HA -0.064 4.408 4.470 0.003 0.000 0.235 152 S C 1.033 175.622 174.600 -0.018 0.000 1.019 152 S CA 0.482 58.689 58.200 0.011 0.000 0.982 152 S CB -0.536 62.677 63.200 0.021 0.000 0.789 152 S HN 0.134 nan 8.310 nan 0.000 0.490 153 R N 0.309 120.788 120.500 -0.036 0.000 2.686 153 R HA 0.704 5.046 4.340 0.003 0.000 0.286 153 R C -0.824 175.447 176.300 -0.048 0.000 0.969 153 R CA -0.318 55.748 56.100 -0.056 0.000 0.898 153 R CB 1.967 32.218 30.300 -0.082 0.000 1.183 153 R HN 0.272 nan 8.270 nan 0.000 0.456 154 A N 4.147 126.923 122.820 -0.074 0.000 2.388 154 A HA 0.480 4.802 4.320 0.003 0.000 0.257 154 A C 0.138 177.692 177.584 -0.051 0.000 1.095 154 A CA -0.233 51.754 52.037 -0.084 0.000 0.791 154 A CB 0.328 19.219 19.000 -0.182 0.000 1.029 154 A HN 0.756 nan 8.150 nan 0.000 0.489 155 M N 1.322 120.926 119.600 0.006 0.000 2.644 155 M HA 0.666 5.148 4.480 0.003 0.000 0.304 155 M C -2.916 173.415 176.300 0.050 0.000 1.215 155 M CA -2.081 53.247 55.300 0.046 0.000 0.871 155 M CB 1.117 33.797 32.600 0.133 0.000 1.740 155 M HN 0.233 nan 8.290 nan 0.000 0.464 156 P HA 0.143 nan 4.420 nan 0.000 0.267 156 P C 0.441 177.809 177.300 0.113 0.000 1.195 156 P CA 1.530 64.660 63.100 0.052 0.000 0.773 156 P CB 0.501 32.234 31.700 0.055 0.000 0.837 157 A N 0.992 123.872 122.820 0.101 0.000 1.693 157 A HA -0.376 3.946 4.320 0.003 0.000 0.227 157 A C 1.832 179.530 177.584 0.190 0.000 0.457 157 A CA 2.006 54.124 52.037 0.134 0.000 1.106 157 A CB -2.852 16.224 19.000 0.128 0.000 1.453 157 A HN 0.618 nan 8.150 nan 0.000 0.714 158 Y N 0.832 121.178 120.300 0.076 0.000 2.256 158 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 158 Y C 1.813 177.771 175.900 0.097 0.000 1.155 158 Y CA 2.109 60.263 58.100 0.090 0.000 1.203 158 Y CB -0.057 38.502 38.460 0.165 0.000 0.980 158 Y HN 0.746 nan 8.280 nan 0.000 0.530 159 N N -1.432 117.330 118.700 0.103 0.000 1.320 159 N HA -0.393 4.349 4.740 0.003 0.000 0.139 159 N C 0.614 176.118 175.510 -0.011 0.000 0.550 159 N CA 2.270 55.353 53.050 0.055 0.000 1.036 159 N CB -1.735 36.872 38.487 0.201 0.000 1.344 159 N HN 0.526 nan 8.380 nan 0.000 0.468 160 W N 0.327 121.694 121.300 0.112 0.000 2.584 160 W HA 0.190 4.855 4.660 0.008 0.000 0.264 160 W C 2.454 178.918 176.519 -0.091 0.000 1.264 160 W CA 0.164 57.542 57.345 0.055 0.000 1.306 160 W CB -0.216 29.231 29.460 -0.023 0.000 1.110 160 W HN 0.324 nan 8.180 nan 0.000 0.606 161 M N 0.403 119.931 119.600 -0.120 0.000 2.108 161 M HA -0.164 4.318 4.480 0.003 0.000 0.261 161 M C 1.892 177.975 176.300 -0.362 0.000 1.066 161 M CA 1.928 56.953 55.300 -0.458 0.000 1.107 161 M CB -1.314 30.567 32.600 -1.199 0.000 1.356 161 M HN -0.184 nan 8.290 nan 0.000 0.406 162 T N -0.200 114.221 114.554 -0.222 0.000 2.684 162 T HA -0.120 4.232 4.350 0.003 0.000 0.267 162 T C 1.937 176.722 174.700 0.141 0.000 1.036 162 T CA 1.834 64.060 62.100 0.209 0.000 1.148 162 T CB -0.594 68.449 68.868 0.292 0.000 0.863 162 T HN 0.230 nan 8.240 nan 0.000 0.436 163 V N 1.893 121.867 119.914 0.099 0.000 2.255 163 V HA -0.208 3.914 4.120 0.003 0.000 0.247 163 V C 2.946 179.150 176.094 0.182 0.000 1.051 163 V CA 1.757 64.147 62.300 0.150 0.000 1.018 163 V CB -1.361 30.595 31.823 0.220 0.000 0.641 163 V HN 0.555 nan 8.190 nan 0.000 0.445 164 A N -0.335 122.592 122.820 0.179 0.000 1.927 164 A HA -0.270 4.052 4.320 0.003 0.000 0.220 164 A C 2.264 179.930 177.584 0.137 0.000 1.185 164 A CA 2.038 54.164 52.037 0.150 0.000 0.639 164 A CB -0.459 18.604 19.000 0.104 0.000 0.820 164 A HN 0.438 nan 8.150 nan 0.000 0.451 165 K N 0.134 120.625 120.400 0.152 0.000 2.097 165 K HA -0.012 4.310 4.320 0.003 0.000 0.205 165 K C 2.266 178.936 176.600 0.117 0.000 1.050 165 K CA 1.363 57.750 56.287 0.166 0.000 0.938 165 K CB -0.670 32.005 32.500 0.293 0.000 0.718 165 K HN 0.494 nan 8.250 nan 0.000 0.442 166 S N 1.316 117.089 115.700 0.122 0.000 2.382 166 S HA -0.129 4.343 4.470 0.003 0.000 0.228 166 S C 2.115 176.773 174.600 0.096 0.000 1.027 166 S CA 1.253 59.512 58.200 0.097 0.000 0.991 166 S CB -0.183 63.075 63.200 0.096 0.000 0.823 166 S HN 0.432 nan 8.310 nan 0.000 0.469 167 A N 1.412 124.301 122.820 0.114 0.000 1.898 167 A HA 0.091 4.413 4.320 0.003 0.000 0.216 167 A C 2.078 179.719 177.584 0.095 0.000 1.181 167 A CA 0.877 52.986 52.037 0.119 0.000 0.620 167 A CB -0.689 18.396 19.000 0.142 0.000 0.819 167 A HN 0.449 nan 8.150 nan 0.000 0.442 168 L N -0.318 120.944 121.223 0.065 0.000 2.046 168 L HA -0.209 4.133 4.340 0.003 0.000 0.208 168 L C 2.487 179.327 176.870 -0.050 0.000 1.077 168 L CA 2.023 56.856 54.840 -0.012 0.000 0.747 168 L CB -0.486 41.537 42.059 -0.060 0.000 0.896 168 L HN 0.526 nan 8.230 nan 0.000 0.432 169 E N -0.933 119.255 120.200 -0.020 0.000 2.118 169 E HA -0.239 4.113 4.350 0.003 0.000 0.195 169 E C 2.230 178.845 176.600 0.026 0.000 0.992 169 E CA 1.466 57.849 56.400 -0.029 0.000 0.804 169 E CB -0.021 29.677 29.700 -0.003 0.000 0.741 169 E HN 0.382 nan 8.360 nan 0.000 0.458 170 S N -0.082 115.670 115.700 0.087 0.000 2.371 170 S HA -0.093 4.379 4.470 0.003 0.000 0.224 170 S C 2.114 176.874 174.600 0.267 0.000 1.029 170 S CA 0.537 58.842 58.200 0.175 0.000 0.978 170 S CB 0.024 63.340 63.200 0.194 0.000 0.833 170 S HN 0.046 nan 8.310 nan 0.000 0.466 171 V N 2.696 122.723 119.914 0.188 0.000 2.332 171 V HA -0.203 3.919 4.120 0.003 0.000 0.248 171 V C 2.338 178.586 176.094 0.258 0.000 1.055 171 V CA 2.200 64.631 62.300 0.217 0.000 1.038 171 V CB -1.078 30.830 31.823 0.142 0.000 0.651 171 V HN 0.594 nan 8.190 nan 0.000 0.450 172 N N 0.381 119.155 118.700 0.123 0.000 2.149 172 N HA -0.216 4.526 4.740 0.003 0.000 0.188 172 N C 1.934 177.518 175.510 0.122 0.000 1.019 172 N CA 1.695 54.818 53.050 0.122 0.000 0.857 172 N CB -0.226 38.179 38.487 -0.137 0.000 0.997 172 N HN 0.406 nan 8.380 nan 0.000 0.426 173 R N -1.378 119.159 120.500 0.061 0.000 2.096 173 R HA -0.056 4.286 4.340 0.003 0.000 0.235 173 R C 1.794 178.019 176.300 -0.125 0.000 1.127 173 R CA 1.388 57.456 56.100 -0.054 0.000 0.968 173 R CB -0.342 29.871 30.300 -0.144 0.000 0.861 173 R HN 0.304 nan 8.270 nan 0.000 0.440 174 F N -0.325 119.656 119.950 0.052 0.000 2.187 174 F HA -0.141 4.388 4.527 0.004 0.000 0.295 174 F C 2.338 178.166 175.800 0.046 0.000 1.091 174 F CA 0.802 58.829 58.000 0.045 0.000 1.308 174 F CB -0.330 38.693 39.000 0.039 0.000 1.030 174 F HN -0.235 nan 8.300 nan 0.000 0.487 175 V N 0.197 120.259 119.914 0.247 0.000 2.324 175 V HA -0.377 3.745 4.120 0.003 0.000 0.250 175 V C 2.593 178.747 176.094 0.101 0.000 1.060 175 V CA 1.894 64.278 62.300 0.140 0.000 1.042 175 V CB -1.379 30.530 31.823 0.143 0.000 0.650 175 V HN 0.381 nan 8.190 nan 0.000 0.450 176 A N -0.125 122.753 122.820 0.097 0.000 1.940 176 A HA -0.264 4.058 4.320 0.003 0.000 0.219 176 A C 2.355 179.967 177.584 0.047 0.000 1.176 176 A CA 2.025 54.097 52.037 0.058 0.000 0.631 176 A CB -0.497 18.522 19.000 0.032 0.000 0.814 176 A HN 0.565 nan 8.150 nan 0.000 0.446 177 R N -0.581 119.941 120.500 0.037 0.000 2.070 177 R HA -0.120 4.222 4.340 0.003 0.000 0.233 177 R C 2.095 178.444 176.300 0.082 0.000 1.137 177 R CA 1.423 57.547 56.100 0.040 0.000 0.945 177 R CB -0.369 29.951 30.300 0.033 0.000 0.845 177 R HN 0.466 nan 8.270 nan 0.000 0.430 178 E N 0.777 121.045 120.200 0.113 0.000 2.051 178 E HA -0.138 4.214 4.350 0.003 0.000 0.192 178 E C 2.011 178.744 176.600 0.222 0.000 0.991 178 E CA 1.516 58.008 56.400 0.154 0.000 0.799 178 E CB -0.358 29.417 29.700 0.125 0.000 0.748 178 E HN 0.357 nan 8.360 nan 0.000 0.449 179 A N 0.919 123.820 122.820 0.136 0.000 1.969 179 A HA -0.017 4.305 4.320 0.003 0.000 0.218 179 A C 2.420 180.117 177.584 0.189 0.000 1.169 179 A CA 1.615 53.728 52.037 0.126 0.000 0.635 179 A CB -0.878 18.136 19.000 0.022 0.000 0.810 179 A HN 0.319 nan 8.150 nan 0.000 0.445 180 G N -0.409 108.464 108.800 0.123 0.000 2.509 180 G HA2 -0.148 3.814 3.960 0.003 0.000 0.218 180 G HA3 -0.148 3.814 3.960 0.003 0.000 0.218 180 G C 1.480 176.428 174.900 0.080 0.000 1.124 180 G CA 0.831 45.982 45.100 0.085 0.000 0.776 180 G HN 0.591 nan 8.290 nan 0.000 0.547 181 K N -0.724 119.736 120.400 0.101 0.000 2.365 181 K HA 0.025 4.347 4.320 0.003 0.000 0.199 181 K C 0.978 177.494 176.600 -0.139 0.000 1.045 181 K CA 0.552 56.815 56.287 -0.040 0.000 0.962 181 K CB -0.004 32.430 32.500 -0.111 0.000 0.759 181 K HN 0.476 nan 8.250 nan 0.000 0.469 182 Y N -0.538 119.758 120.300 -0.006 0.000 2.458 182 Y HA 0.212 4.763 4.550 0.002 0.000 0.256 182 Y C 1.297 177.191 175.900 -0.010 0.000 1.159 182 Y CA 0.005 58.099 58.100 -0.009 0.000 1.261 182 Y CB 0.936 39.390 38.460 -0.011 0.000 1.119 182 Y HN 0.157 nan 8.280 nan 0.000 0.524 183 G N 0.266 109.136 108.800 0.116 0.000 2.143 183 G HA2 -0.249 3.713 3.960 0.003 0.000 0.249 183 G HA3 -0.249 3.713 3.960 0.003 0.000 0.249 183 G C -0.245 174.694 174.900 0.065 0.000 0.981 183 G CA 0.214 45.353 45.100 0.064 0.000 0.665 183 G HN 0.130 nan 8.290 nan 0.000 0.528 184 V N 0.310 120.280 119.914 0.093 0.000 2.532 184 V HA 0.669 4.791 4.120 0.003 0.000 0.295 184 V C 0.813 176.933 176.094 0.044 0.000 1.041 184 V CA -0.800 61.532 62.300 0.054 0.000 0.926 184 V CB 1.626 33.466 31.823 0.027 0.000 0.992 184 V HN 0.380 nan 8.190 nan 0.000 0.457 185 R N 1.788 122.308 120.500 0.033 0.000 2.486 185 R HA 0.650 4.992 4.340 0.003 0.000 0.286 185 R C -0.313 176.018 176.300 0.053 0.000 0.999 185 R CA -0.102 56.022 56.100 0.041 0.000 0.993 185 R CB 1.577 31.899 30.300 0.037 0.000 1.084 185 R HN 0.726 nan 8.270 nan 0.000 0.487 186 S N 1.749 117.494 115.700 0.075 0.000 2.561 186 S HA 0.535 5.007 4.470 0.003 0.000 0.303 186 S C -1.246 173.425 174.600 0.119 0.000 1.110 186 S CA -0.766 57.516 58.200 0.137 0.000 1.034 186 S CB 0.509 63.816 63.200 0.178 0.000 1.010 186 S HN 0.616 nan 8.310 nan 0.000 0.482 187 N N 2.602 121.378 118.700 0.126 0.000 2.610 187 N HA 0.507 5.249 4.740 0.003 0.000 0.264 187 N C -1.982 173.517 175.510 -0.019 0.000 1.348 187 N CA -0.641 52.431 53.050 0.036 0.000 0.819 187 N CB 1.449 39.953 38.487 0.029 0.000 1.521 187 N HN 0.368 nan 8.380 nan 0.000 0.497 188 L N 1.005 122.166 121.223 -0.103 0.000 2.342 188 L HA 0.549 4.891 4.340 0.003 0.000 0.271 188 L C -0.360 176.430 176.870 -0.133 0.000 1.008 188 L CA -0.933 53.816 54.840 -0.151 0.000 0.818 188 L CB 1.806 43.730 42.059 -0.225 0.000 1.296 188 L HN 0.270 nan 8.230 nan 0.000 0.427 189 V N 2.273 122.133 119.914 -0.090 0.000 2.347 189 V HA 0.628 4.750 4.120 0.003 0.000 0.280 189 V C 0.231 176.253 176.094 -0.120 0.000 1.021 189 V CA -0.889 61.358 62.300 -0.088 0.000 0.847 189 V CB 1.345 33.172 31.823 0.007 0.000 0.990 189 V HN 0.852 nan 8.190 nan 0.000 0.444 190 A N 4.844 127.502 122.820 -0.271 0.000 2.415 190 A HA 0.781 5.103 4.320 0.003 0.000 0.309 190 A C 0.504 178.019 177.584 -0.115 0.000 1.356 190 A CA -0.031 51.836 52.037 -0.284 0.000 0.998 190 A CB 0.134 18.700 19.000 -0.724 0.000 1.145 190 A HN 1.132 nan 8.150 nan 0.000 0.545 191 A N 2.521 125.347 122.820 0.010 0.000 2.282 191 A HA 0.759 5.081 4.320 0.003 0.000 0.319 191 A C 0.850 178.356 177.584 -0.130 0.000 1.121 191 A CA 0.066 52.126 52.037 0.038 0.000 0.836 191 A CB 0.435 19.534 19.000 0.164 0.000 1.146 191 A HN 1.397 nan 8.150 nan 0.000 0.494 192 G N 0.278 108.638 108.800 -0.733 0.000 2.651 192 G HA2 0.489 4.451 3.960 0.003 0.000 0.260 192 G HA3 0.489 4.451 3.960 0.003 0.000 0.260 192 G C -2.466 172.082 174.900 -0.587 0.000 1.216 192 G CA -1.200 43.002 45.100 -1.497 0.000 0.913 192 G HN 0.583 nan 8.290 nan 0.000 0.535 193 P HA 0.104 nan 4.420 nan 0.000 0.263 193 P C -0.634 176.751 177.300 0.142 0.000 1.195 193 P CA 0.480 63.348 63.100 -0.388 0.000 0.762 193 P CB 0.777 32.190 31.700 -0.477 0.000 0.799 194 I N 4.093 124.680 120.570 0.029 0.000 2.474 194 I HA 0.286 4.458 4.170 0.003 0.000 0.294 194 I C 1.069 177.182 176.117 -0.007 0.000 1.005 194 I CA -0.973 60.371 61.300 0.072 0.000 1.113 194 I CB 1.923 39.988 38.000 0.108 0.000 1.289 194 I HN 0.067 nan 8.210 nan 0.000 0.436 195 R N 4.951 125.449 120.500 -0.004 0.000 2.429 195 R HA 0.230 4.572 4.340 0.003 0.000 0.302 195 R C -0.189 176.109 176.300 -0.003 0.000 1.268 195 R CA -0.116 55.978 56.100 -0.010 0.000 1.090 195 R CB 0.104 30.398 30.300 -0.010 0.000 1.102 195 R HN 0.672 nan 8.270 nan 0.000 0.522 196 T N 1.804 116.359 114.554 0.002 0.000 3.133 196 T HA 0.035 4.387 4.350 0.003 0.000 0.329 196 T C 1.422 176.122 174.700 0.001 0.000 1.248 196 T CA -0.816 61.289 62.100 0.009 0.000 0.933 196 T CB 0.451 69.332 68.868 0.022 0.000 1.943 196 T HN 0.219 nan 8.240 nan 0.000 0.572 197 L N 0.615 121.838 121.223 0.000 0.000 2.034 197 L HA 0.310 4.652 4.340 0.003 0.000 0.203 197 L C 1.928 178.803 176.870 0.009 0.000 1.074 197 L CA 1.758 56.596 54.840 -0.004 0.000 0.748 197 L CB -1.621 40.431 42.059 -0.011 0.000 0.905 197 L HN 0.702 nan 8.230 nan 0.000 0.439 198 A N -0.257 122.576 122.820 0.023 0.000 2.728 198 A HA 0.179 4.501 4.320 0.003 0.000 0.258 198 A C 1.209 178.811 177.584 0.030 0.000 1.454 198 A CA 0.231 52.289 52.037 0.036 0.000 1.146 198 A CB -0.504 18.534 19.000 0.062 0.000 0.985 198 A HN 0.568 nan 8.150 nan 0.000 0.603 199 M N -1.520 118.090 119.600 0.016 0.000 2.227 199 M HA 0.113 4.595 4.480 0.003 0.000 0.422 199 M C 0.686 176.990 176.300 0.005 0.000 0.947 199 M CA 0.367 55.672 55.300 0.008 0.000 1.034 199 M CB 0.275 32.872 32.600 -0.005 0.000 2.060 199 M HN 0.288 nan 8.290 nan 0.000 0.689 200 S N 0.212 115.915 115.700 0.005 0.000 2.557 200 S HA 0.412 4.884 4.470 0.003 0.000 0.223 200 S C 1.276 175.881 174.600 0.008 0.000 0.969 200 S CA 0.535 58.737 58.200 0.004 0.000 0.927 200 S CB 0.573 63.771 63.200 -0.003 0.000 0.806 200 S HN 0.484 nan 8.310 nan 0.000 0.489 201 A N 1.350 124.178 122.820 0.014 0.000 2.068 201 A HA 0.447 4.769 4.320 0.003 0.000 0.206 201 A C 1.142 178.741 177.584 0.025 0.000 1.822 201 A CA -0.100 51.949 52.037 0.020 0.000 0.899 201 A CB -0.402 18.612 19.000 0.023 0.000 1.251 201 A HN 0.366 nan 8.150 nan 0.000 0.599 202 I N 0.338 120.926 120.570 0.030 0.000 3.555 202 I HA 0.023 4.195 4.170 0.003 0.000 0.304 202 I C 1.090 177.226 176.117 0.031 0.000 1.246 202 I CA 0.688 62.008 61.300 0.034 0.000 1.220 202 I CB 0.399 38.423 38.000 0.041 0.000 1.001 202 I HN 0.201 nan 8.210 nan 0.000 0.513 203 V N -1.022 118.907 119.914 0.025 0.000 3.758 203 V HA 0.135 4.257 4.120 0.003 0.000 0.266 203 V C 1.612 177.719 176.094 0.022 0.000 1.759 203 V CA 0.705 63.020 62.300 0.026 0.000 1.151 203 V CB 0.146 31.983 31.823 0.022 0.000 0.966 203 V HN 0.335 nan 8.190 nan 0.000 0.361 204 G N 0.827 109.637 108.800 0.017 0.000 2.547 204 G HA2 0.339 4.301 3.960 0.003 0.000 0.214 204 G HA3 0.339 4.301 3.960 0.003 0.000 0.214 204 G C 0.999 175.908 174.900 0.015 0.000 1.254 204 G CA 1.058 46.166 45.100 0.014 0.000 0.817 204 G HN 1.380 nan 8.290 nan 0.000 0.551 205 G N -1.613 107.196 108.800 0.015 0.000 5.528 205 G HA2 0.551 4.513 3.960 0.003 0.000 0.194 205 G HA3 0.551 4.513 3.960 0.003 0.000 0.194 205 G C -0.224 174.685 174.900 0.016 0.000 0.679 205 G CA 0.829 45.938 45.100 0.015 0.000 0.640 205 G HN 1.198 nan 8.290 nan 0.000 0.397 206 A N 0.288 123.120 122.820 0.019 0.000 3.214 206 A HA 0.587 4.909 4.320 0.003 0.000 0.203 206 A C 0.254 177.854 177.584 0.026 0.000 0.960 206 A CA -0.057 51.992 52.037 0.021 0.000 1.113 206 A CB -0.409 18.602 19.000 0.019 0.000 1.280 206 A HN 0.325 nan 8.150 nan 0.000 0.573 207 L N -1.240 119.999 121.223 0.027 0.000 2.641 207 L HA 0.530 4.872 4.340 0.003 0.000 0.207 207 L C 1.144 178.032 176.870 0.030 0.000 1.049 207 L CA 0.876 55.734 54.840 0.031 0.000 0.866 207 L CB 1.120 43.200 42.059 0.035 0.000 1.264 207 L HN 0.634 nan 8.230 nan 0.000 0.483 208 G N -1.378 107.439 108.800 0.029 0.000 2.510 208 G HA2 0.037 3.999 3.960 0.003 0.000 0.277 208 G HA3 0.037 3.999 3.960 0.003 0.000 0.277 208 G C -0.310 174.605 174.900 0.025 0.000 1.223 208 G CA 0.064 45.180 45.100 0.026 0.000 0.887 208 G HN -0.086 nan 8.290 nan 0.000 0.485 209 E N -0.177 120.038 120.200 0.024 0.000 2.190 209 E HA -0.030 4.322 4.350 0.003 0.000 0.191 209 E C 1.868 178.483 176.600 0.026 0.000 0.978 209 E CA 1.606 58.020 56.400 0.023 0.000 0.839 209 E CB 0.213 29.926 29.700 0.021 0.000 0.787 209 E HN 0.460 nan 8.360 nan 0.000 0.473 210 E N -0.165 120.052 120.200 0.029 0.000 2.478 210 E HA 0.122 4.474 4.350 0.003 0.000 0.194 210 E C 0.914 177.536 176.600 0.037 0.000 1.045 210 E CA 0.691 57.110 56.400 0.031 0.000 0.868 210 E CB 0.278 29.996 29.700 0.030 0.000 0.885 210 E HN 0.171 nan 8.360 nan 0.000 0.505 211 A N 0.566 123.408 122.820 0.038 0.000 2.535 211 A HA 0.588 4.910 4.320 0.003 0.000 0.273 211 A C 1.447 179.056 177.584 0.041 0.000 1.267 211 A CA 0.063 52.126 52.037 0.043 0.000 0.940 211 A CB 0.068 19.095 19.000 0.044 0.000 1.101 211 A HN 0.271 nan 8.150 nan 0.000 0.521 212 G N -2.210 106.612 108.800 0.037 0.000 3.695 212 G HA2 0.443 4.405 3.960 0.003 0.000 0.277 212 G HA3 0.443 4.405 3.960 0.003 0.000 0.277 212 G C 0.610 175.532 174.900 0.037 0.000 1.001 212 G CA 0.903 46.024 45.100 0.035 0.000 0.837 212 G HN 0.727 nan 8.290 nan 0.000 0.492 213 A N -0.692 122.152 122.820 0.040 0.000 2.530 213 A HA 0.314 4.636 4.320 0.003 0.000 0.214 213 A C 1.797 179.410 177.584 0.048 0.000 1.352 213 A CA 0.257 52.319 52.037 0.041 0.000 1.035 213 A CB 0.268 19.288 19.000 0.034 0.000 1.296 213 A HN 0.111 nan 8.150 nan 0.000 0.563 214 Q N 0.047 119.877 119.800 0.051 0.000 2.304 214 Q HA 0.204 4.546 4.340 0.003 0.000 0.204 214 Q C 1.907 177.952 176.000 0.075 0.000 0.936 214 Q CA 0.974 56.811 55.803 0.057 0.000 0.878 214 Q CB -0.087 28.681 28.738 0.050 0.000 0.983 214 Q HN 0.720 nan 8.270 nan 0.000 0.516 215 I N 1.056 121.671 120.570 0.075 0.000 2.361 215 I HA -0.234 3.938 4.170 0.003 0.000 0.251 215 I C 2.385 178.553 176.117 0.084 0.000 1.133 215 I CA 0.952 62.301 61.300 0.083 0.000 1.413 215 I CB -0.339 37.699 38.000 0.063 0.000 1.073 215 I HN 0.133 nan 8.210 nan 0.000 0.424 216 Q N 0.827 120.670 119.800 0.072 0.000 2.084 216 Q HA -0.172 4.170 4.340 0.003 0.000 0.202 216 Q C 2.294 178.354 176.000 0.099 0.000 0.978 216 Q CA 1.566 57.415 55.803 0.078 0.000 0.844 216 Q CB -0.412 28.361 28.738 0.059 0.000 0.898 216 Q HN 0.432 nan 8.270 nan 0.000 0.426 217 L N 0.404 121.680 121.223 0.089 0.000 2.093 217 L HA -0.108 4.234 4.340 0.003 0.000 0.208 217 L C 2.263 179.207 176.870 0.123 0.000 1.085 217 L CA 1.158 56.051 54.840 0.089 0.000 0.755 217 L CB -0.608 41.489 42.059 0.063 0.000 0.904 217 L HN 0.218 nan 8.230 nan 0.000 0.435 218 L N -0.624 120.688 121.223 0.148 0.000 1.970 218 L HA -0.268 4.074 4.340 0.003 0.000 0.212 218 L C 2.431 179.536 176.870 0.391 0.000 1.071 218 L CA 1.958 56.937 54.840 0.231 0.000 0.751 218 L CB -0.371 41.828 42.059 0.233 0.000 0.889 218 L HN 0.345 nan 8.230 nan 0.000 0.432 219 E N -0.567 119.821 120.200 0.314 0.000 2.150 219 E HA -0.240 4.112 4.350 0.003 0.000 0.193 219 E C 1.951 178.788 176.600 0.394 0.000 0.985 219 E CA 1.285 57.876 56.400 0.319 0.000 0.814 219 E CB -0.040 29.718 29.700 0.097 0.000 0.752 219 E HN 0.632 nan 8.360 nan 0.000 0.466 220 E N 0.054 120.420 120.200 0.277 0.000 2.358 220 E HA -0.046 4.306 4.350 0.003 0.000 0.195 220 E C 2.066 178.799 176.600 0.221 0.000 1.010 220 E CA 0.381 56.922 56.400 0.234 0.000 0.856 220 E CB 0.070 29.859 29.700 0.148 0.000 0.795 220 E HN 0.277 nan 8.360 nan 0.000 0.504 221 G N 0.909 109.832 108.800 0.205 0.000 2.448 221 G HA2 -0.222 3.740 3.960 0.003 0.000 0.219 221 G HA3 -0.222 3.740 3.960 0.003 0.000 0.219 221 G C 1.081 176.013 174.900 0.054 0.000 1.127 221 G CA 0.055 45.202 45.100 0.079 0.000 0.766 221 G HN 0.262 nan 8.290 nan 0.000 0.552 222 W N 0.941 122.256 121.300 0.026 0.000 2.298 222 W HA -0.166 4.495 4.660 0.002 0.000 0.328 222 W C 2.275 178.853 176.519 0.099 0.000 1.259 222 W CA 1.870 59.220 57.345 0.008 0.000 1.251 222 W CB -0.631 28.787 29.460 -0.069 0.000 1.161 222 W HN 0.321 nan 8.180 nan 0.000 0.466 223 D N -0.390 120.270 120.400 0.433 0.000 2.182 223 D HA -0.200 4.442 4.640 0.003 0.000 0.201 223 D C 2.084 178.490 176.300 0.176 0.000 0.986 223 D CA 1.629 55.824 54.000 0.325 0.000 0.847 223 D CB -0.218 40.744 40.800 0.270 0.000 0.942 223 D HN 0.178 nan 8.370 nan 0.000 0.467 224 Q N -0.467 119.407 119.800 0.123 0.000 2.020 224 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 224 Q C 2.414 178.422 176.000 0.013 0.000 0.982 224 Q CA 1.274 57.108 55.803 0.052 0.000 0.838 224 Q CB 0.022 28.775 28.738 0.025 0.000 0.899 224 Q HN 0.243 nan 8.270 nan 0.000 0.423 225 R N 0.046 120.526 120.500 -0.033 0.000 2.090 225 R HA 0.062 4.404 4.340 0.003 0.000 0.228 225 R C 0.516 176.784 176.300 -0.053 0.000 1.110 225 R CA 0.491 56.531 56.100 -0.100 0.000 0.973 225 R CB -0.118 30.035 30.300 -0.246 0.000 0.869 225 R HN 0.087 nan 8.270 nan 0.000 0.440 226 A N 2.245 125.081 122.820 0.027 0.000 2.505 226 A HA 0.128 4.450 4.320 0.003 0.000 0.271 226 A C -1.765 175.865 177.584 0.076 0.000 1.112 226 A CA -1.077 51.016 52.037 0.093 0.000 0.781 226 A CB 0.210 19.366 19.000 0.260 0.000 1.059 226 A HN 0.029 nan 8.150 nan 0.000 0.508 227 P HA -0.178 nan 4.420 nan 0.000 0.217 227 P C 0.884 178.216 177.300 0.054 0.000 1.148 227 P CA 1.437 64.555 63.100 0.031 0.000 0.828 227 P CB -0.043 31.662 31.700 0.009 0.000 0.783 228 I N -6.320 114.301 120.570 0.086 0.000 3.941 228 I HA 0.505 4.677 4.170 0.003 0.000 0.335 228 I C 0.665 176.852 176.117 0.115 0.000 1.402 228 I CA -0.370 60.983 61.300 0.087 0.000 1.112 228 I CB -0.366 37.690 38.000 0.094 0.000 1.043 228 I HN -0.079 nan 8.210 nan 0.000 0.395 229 G N 1.302 110.190 108.800 0.146 0.000 2.846 229 G HA2 -0.277 3.685 3.960 0.003 0.000 0.660 229 G HA3 -0.277 3.685 3.960 0.003 0.000 0.660 229 G C -1.252 173.847 174.900 0.332 0.000 1.464 229 G CA -0.187 45.028 45.100 0.192 0.000 0.891 229 G HN 0.522 nan 8.290 nan 0.000 0.552 230 W N 1.950 123.316 121.300 0.111 0.000 2.884 230 W HA 0.529 5.197 4.660 0.014 0.000 0.336 230 W C -0.692 175.875 176.519 0.079 0.000 1.038 230 W CA -0.853 56.568 57.345 0.126 0.000 1.247 230 W CB 1.452 31.051 29.460 0.232 0.000 1.351 230 W HN 0.750 nan 8.180 nan 0.000 0.446 231 N N 6.570 124.879 118.700 -0.653 0.000 2.527 231 N HA 0.039 4.781 4.740 0.003 0.000 0.236 231 N C 1.866 176.933 175.510 -0.738 0.000 0.999 231 N CA -0.277 52.472 53.050 -0.501 0.000 0.935 231 N CB 0.783 39.044 38.487 -0.377 0.000 1.132 231 N HN 0.564 nan 8.380 nan 0.000 0.511 232 M N 2.345 121.740 119.600 -0.342 0.000 2.327 232 M HA -0.206 4.276 4.480 0.003 0.000 0.258 232 M C 0.118 176.331 176.300 -0.145 0.000 1.079 232 M CA 1.690 56.925 55.300 -0.109 0.000 1.056 232 M CB -0.379 32.258 32.600 0.062 0.000 1.387 232 M HN 0.378 nan 8.290 nan 0.000 0.423 233 K N -0.011 120.273 120.400 -0.193 0.000 2.358 233 K HA 0.109 4.431 4.320 0.003 0.000 0.197 233 K C -0.383 176.106 176.600 -0.185 0.000 1.025 233 K CA 0.012 56.215 56.287 -0.141 0.000 1.104 233 K CB 0.415 32.855 32.500 -0.100 0.000 0.855 233 K HN 0.253 nan 8.250 nan 0.000 0.531 234 D N 0.312 120.544 120.400 -0.280 0.000 2.453 234 D HA 0.242 4.884 4.640 0.003 0.000 0.238 234 D C 0.031 176.150 176.300 -0.302 0.000 1.088 234 D CA -0.356 53.468 54.000 -0.293 0.000 0.854 234 D CB 1.529 42.146 40.800 -0.305 0.000 1.076 234 D HN 0.075 nan 8.370 nan 0.000 0.533 235 A N 2.795 125.465 122.820 -0.251 0.000 2.251 235 A HA 0.048 4.370 4.320 0.003 0.000 0.209 235 A C 1.844 179.374 177.584 -0.090 0.000 1.187 235 A CA 0.438 52.409 52.037 -0.110 0.000 0.823 235 A CB -0.128 18.897 19.000 0.042 0.000 0.846 235 A HN 0.561 nan 8.150 nan 0.000 0.486 236 T N 1.534 115.982 114.554 -0.176 0.000 2.708 236 T HA -0.091 4.261 4.350 0.003 0.000 0.266 236 T C -0.283 174.401 174.700 -0.026 0.000 1.037 236 T CA 1.945 63.990 62.100 -0.091 0.000 1.146 236 T CB -1.065 67.734 68.868 -0.114 0.000 0.865 236 T HN 0.396 nan 8.240 nan 0.000 0.435 237 P HA -0.033 nan 4.420 nan 0.000 0.216 237 P C 1.617 178.978 177.300 0.102 0.000 1.150 237 P CA 0.633 63.744 63.100 0.019 0.000 0.837 237 P CB -0.224 31.465 31.700 -0.018 0.000 0.786 238 V N 0.354 120.347 119.914 0.132 0.000 2.270 238 V HA -0.230 3.892 4.120 0.003 0.000 0.245 238 V C 2.528 178.697 176.094 0.125 0.000 1.043 238 V CA 2.189 64.596 62.300 0.177 0.000 1.014 238 V CB -1.919 30.042 31.823 0.229 0.000 0.645 238 V HN 0.091 nan 8.190 nan 0.000 0.447 239 A N -0.001 122.885 122.820 0.111 0.000 1.948 239 A HA -0.283 4.039 4.320 0.003 0.000 0.220 239 A C 2.295 179.929 177.584 0.082 0.000 1.177 239 A CA 2.274 54.374 52.037 0.106 0.000 0.636 239 A CB -0.454 18.623 19.000 0.128 0.000 0.815 239 A HN 0.610 nan 8.150 nan 0.000 0.449 240 K N -1.263 119.180 120.400 0.071 0.000 2.076 240 K HA -0.036 4.286 4.320 0.003 0.000 0.204 240 K C 2.101 178.744 176.600 0.071 0.000 1.051 240 K CA 1.464 57.787 56.287 0.060 0.000 0.949 240 K CB -0.376 32.150 32.500 0.044 0.000 0.726 240 K HN 0.458 nan 8.250 nan 0.000 0.443 241 T N 1.595 116.200 114.554 0.085 0.000 2.684 241 T HA -0.138 4.214 4.350 0.003 0.000 0.267 241 T C 2.100 176.850 174.700 0.084 0.000 1.036 241 T CA 1.445 63.600 62.100 0.090 0.000 1.148 241 T CB -0.376 68.557 68.868 0.108 0.000 0.863 241 T HN -0.072 nan 8.240 nan 0.000 0.436 242 V N 1.212 121.177 119.914 0.084 0.000 2.282 242 V HA -0.264 3.858 4.120 0.003 0.000 0.249 242 V C 2.874 179.014 176.094 0.077 0.000 1.057 242 V CA 1.681 64.029 62.300 0.080 0.000 1.032 242 V CB -1.006 30.867 31.823 0.084 0.000 0.645 242 V HN 0.627 nan 8.190 nan 0.000 0.447 243 C N 0.160 119.505 119.300 0.075 0.000 2.422 243 C HA -0.022 4.440 4.460 0.003 0.000 0.279 243 C C 3.092 178.140 174.990 0.096 0.000 1.305 243 C CA 0.418 59.481 59.018 0.075 0.000 1.757 243 C CB -1.490 26.288 27.740 0.064 0.000 1.962 243 C HN 0.645 nan 8.230 nan 0.000 0.499 244 A N 0.176 123.056 122.820 0.099 0.000 1.917 244 A HA -0.166 4.156 4.320 0.003 0.000 0.219 244 A C 2.018 179.684 177.584 0.137 0.000 1.182 244 A CA 1.657 53.772 52.037 0.129 0.000 0.633 244 A CB -0.506 18.559 19.000 0.109 0.000 0.819 244 A HN 0.462 nan 8.150 nan 0.000 0.448 245 L N -0.706 120.579 121.223 0.103 0.000 2.209 245 L HA 0.118 4.460 4.340 0.003 0.000 0.207 245 L C 2.280 179.198 176.870 0.079 0.000 1.094 245 L CA 1.158 56.051 54.840 0.088 0.000 0.790 245 L CB -0.890 41.214 42.059 0.075 0.000 0.932 245 L HN 0.385 nan 8.230 nan 0.000 0.447 246 L N -0.915 120.355 121.223 0.078 0.000 2.201 246 L HA -0.103 4.239 4.340 0.003 0.000 0.212 246 L C 1.701 178.611 176.870 0.066 0.000 1.105 246 L CA 0.486 55.365 54.840 0.065 0.000 0.775 246 L CB -0.619 41.475 42.059 0.059 0.000 0.913 246 L HN 0.324 nan 8.230 nan 0.000 0.440 247 S N -0.879 114.881 115.700 0.101 0.000 2.633 247 S HA 0.006 4.478 4.470 0.003 0.000 0.257 247 S C 0.621 175.241 174.600 0.034 0.000 1.265 247 S CA -0.453 57.819 58.200 0.120 0.000 0.980 247 S CB 0.523 63.895 63.200 0.287 0.000 1.017 247 S HN 0.156 nan 8.310 nan 0.000 0.577 248 D N -0.840 119.502 120.400 -0.097 0.000 2.325 248 D HA 0.101 4.743 4.640 0.003 0.000 0.225 248 D C 0.264 176.299 176.300 -0.442 0.000 1.096 248 D CA 0.234 54.065 54.000 -0.281 0.000 0.844 248 D CB -0.225 40.335 40.800 -0.400 0.000 0.925 248 D HN 0.670 nan 8.370 nan 0.000 0.513 249 W N 0.412 121.725 121.300 0.022 0.000 3.047 249 W HA 0.210 4.870 4.660 0.001 0.000 0.250 249 W C 0.705 177.239 176.519 0.025 0.000 1.314 249 W CA -0.045 57.313 57.345 0.023 0.000 1.540 249 W CB 0.339 29.813 29.460 0.023 0.000 1.127 249 W HN -0.145 nan 8.180 nan 0.000 0.679 250 L N 1.946 123.256 121.223 0.145 0.000 2.678 250 L HA 0.243 4.585 4.340 0.003 0.000 0.250 250 L C -1.553 175.343 176.870 0.043 0.000 1.455 250 L CA -1.069 53.833 54.840 0.104 0.000 0.823 250 L CB 0.948 43.073 42.059 0.110 0.000 1.107 250 L HN -0.267 nan 8.230 nan 0.000 0.514 251 P HA 0.023 nan 4.420 nan 0.000 0.245 251 P C 0.900 178.199 177.300 -0.002 0.000 1.206 251 P CA 0.449 63.535 63.100 -0.023 0.000 0.781 251 P CB 0.587 32.244 31.700 -0.071 0.000 0.994 252 A N -0.580 122.249 122.820 0.016 0.000 2.535 252 A HA 0.284 4.606 4.320 0.003 0.000 0.273 252 A C 0.706 178.305 177.584 0.025 0.000 1.267 252 A CA 0.105 52.153 52.037 0.018 0.000 0.940 252 A CB -0.406 18.606 19.000 0.019 0.000 1.101 252 A HN 0.208 nan 8.150 nan 0.000 0.521 253 T N 0.423 114.995 114.554 0.031 0.000 2.786 253 T HA 0.627 4.979 4.350 0.003 0.000 0.283 253 T C -0.484 174.235 174.700 0.032 0.000 0.992 253 T CA 0.201 62.322 62.100 0.034 0.000 0.954 253 T CB 0.859 69.754 68.868 0.045 0.000 0.934 253 T HN 0.266 nan 8.240 nan 0.000 0.440 254 T N 1.165 115.734 114.554 0.026 0.000 2.821 254 T HA 0.667 5.019 4.350 0.003 0.000 0.306 254 T C 0.903 175.614 174.700 0.017 0.000 1.313 254 T CA -0.229 61.888 62.100 0.027 0.000 1.012 254 T CB 1.039 69.924 68.868 0.027 0.000 1.298 254 T HN 1.518 nan 8.240 nan 0.000 0.502 255 G N 0.616 109.429 108.800 0.022 0.000 2.155 255 G HA2 -0.182 3.780 3.960 0.003 0.000 0.257 255 G HA3 -0.182 3.780 3.960 0.003 0.000 0.257 255 G C -0.256 174.639 174.900 -0.008 0.000 0.983 255 G CA 0.574 45.676 45.100 0.003 0.000 0.676 255 G HN 0.916 nan 8.290 nan 0.000 0.528 256 D N -0.813 119.583 120.400 -0.006 0.000 2.553 256 D HA 0.751 5.393 4.640 0.003 0.000 0.249 256 D C 0.033 176.297 176.300 -0.060 0.000 1.062 256 D CA -0.596 53.395 54.000 -0.013 0.000 1.085 256 D CB 1.409 42.216 40.800 0.012 0.000 1.350 256 D HN 0.109 nan 8.370 nan 0.000 0.575 257 I N 1.795 122.314 120.570 -0.084 0.000 2.439 257 I HA 0.240 4.412 4.170 0.003 0.000 0.285 257 I C -0.525 175.456 176.117 -0.226 0.000 1.021 257 I CA -0.690 60.459 61.300 -0.252 0.000 1.091 257 I CB 1.775 39.511 38.000 -0.440 0.000 1.242 257 I HN 0.136 nan 8.210 nan 0.000 0.439 258 I N 6.307 126.759 120.570 -0.195 0.000 2.342 258 I HA 0.172 4.344 4.170 0.003 0.000 0.291 258 I C -0.481 175.514 176.117 -0.203 0.000 1.010 258 I CA -0.546 60.706 61.300 -0.079 0.000 1.308 258 I CB 0.231 38.237 38.000 0.010 0.000 1.400 258 I HN 0.414 nan 8.210 nan 0.000 0.488 259 Y N 4.499 124.771 120.300 -0.046 0.000 2.535 259 Y HA 0.441 4.989 4.550 -0.003 0.000 0.349 259 Y C 0.761 176.670 175.900 0.015 0.000 0.992 259 Y CA -0.526 57.505 58.100 -0.115 0.000 1.248 259 Y CB 1.029 39.290 38.460 -0.332 0.000 1.124 259 Y HN 0.659 nan 8.280 nan 0.000 0.520 260 A N 3.213 126.106 122.820 0.122 0.000 3.000 260 A HA 0.311 4.633 4.320 0.003 0.000 0.315 260 A C 0.055 177.740 177.584 0.169 0.000 1.434 260 A CA -0.444 51.719 52.037 0.210 0.000 1.108 260 A CB -0.461 18.669 19.000 0.216 0.000 1.171 260 A HN 0.751 nan 8.150 nan 0.000 0.524 261 D N 0.290 120.757 120.400 0.113 0.000 2.636 261 D HA 0.203 4.845 4.640 0.003 0.000 0.270 261 D C 0.849 177.209 176.300 0.099 0.000 1.430 261 D CA 0.447 54.292 54.000 -0.258 0.000 0.796 261 D CB -0.491 40.319 40.800 0.015 0.000 1.117 261 D HN 1.003 nan 8.370 nan 0.000 0.480 262 G N 0.424 109.480 108.800 0.425 0.000 2.168 262 G HA2 -0.147 3.815 3.960 0.003 0.000 0.263 262 G HA3 -0.147 3.815 3.960 0.003 0.000 0.263 262 G C 1.268 176.310 174.900 0.237 0.000 0.977 262 G CA 0.657 46.018 45.100 0.434 0.000 0.659 262 G HN 1.459 nan 8.290 nan 0.000 0.533 263 G N -1.084 107.835 108.800 0.199 0.000 2.148 263 G HA2 0.076 4.038 3.960 0.003 0.000 0.254 263 G HA3 0.076 4.038 3.960 0.003 0.000 0.254 263 G C 1.664 176.558 174.900 -0.010 0.000 0.981 263 G CA 1.310 46.470 45.100 0.100 0.000 0.670 263 G HN 2.097 nan 8.290 nan 0.000 0.528 264 A N 0.460 123.283 122.820 0.004 0.000 1.948 264 A HA -0.019 4.303 4.320 0.003 0.000 0.220 264 A C 1.795 179.193 177.584 -0.310 0.000 1.177 264 A CA 2.359 54.267 52.037 -0.214 0.000 0.636 264 A CB -0.751 17.959 19.000 -0.483 0.000 0.815 264 A HN 1.698 nan 8.150 nan 0.000 0.449 265 H N -1.334 117.540 119.070 -0.326 0.000 2.556 265 H HA 0.095 4.638 4.556 -0.022 0.000 0.268 265 H C 1.391 176.530 175.328 -0.315 0.000 0.996 265 H CA 1.393 57.227 56.048 -0.357 0.000 1.157 265 H CB -0.474 29.066 29.762 -0.370 0.000 1.355 265 H HN 0.413 nan 8.280 nan 0.000 0.597 266 T N -2.956 111.157 114.554 -0.735 0.000 3.086 266 T HA 0.137 4.489 4.350 0.003 0.000 0.250 266 T C 0.418 174.915 174.700 -0.338 0.000 1.074 266 T CA -0.479 61.248 62.100 -0.623 0.000 0.988 266 T CB 0.218 68.777 68.868 -0.515 0.000 0.988 266 T HN 0.212 nan 8.240 nan 0.000 0.530 267 Q N 0.138 119.766 119.800 -0.285 0.000 2.372 267 Q HA 0.509 4.851 4.340 0.003 0.000 0.273 267 Q C -0.055 175.823 176.000 -0.202 0.000 1.078 267 Q CA -0.757 54.923 55.803 -0.204 0.000 0.806 267 Q CB 2.561 31.198 28.738 -0.168 0.000 1.332 267 Q HN 0.103 nan 8.270 nan 0.000 0.435 268 L N 1.131 122.259 121.223 -0.159 0.000 2.115 268 L HA 0.278 4.620 4.340 0.003 0.000 0.200 268 L C 0.360 177.150 176.870 -0.134 0.000 1.094 268 L CA 1.612 56.363 54.840 -0.147 0.000 0.769 268 L CB 0.119 42.108 42.059 -0.117 0.000 0.931 268 L HN 0.528 nan 8.230 nan 0.000 0.455 269 L N 0.000 121.160 121.223 -0.105 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 269 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502