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 2aqk_1_A 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 0.000 174.714 174.700 0.023 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 G N 0.109 108.929 108.800 0.034 0.000 2.317 3 G HA2 0.327 4.288 3.960 0.001 0.000 0.196 3 G HA3 0.327 4.288 3.960 0.001 0.000 0.196 3 G C 0.799 175.740 174.900 0.070 0.000 1.255 3 G CA 0.397 45.522 45.100 0.041 0.000 1.243 3 G HN 1.869 nan 8.290 nan 0.000 0.535 4 L N -0.475 120.791 121.223 0.072 0.000 2.083 4 L HA 0.270 4.610 4.340 0.001 0.000 0.209 4 L C 1.927 178.880 176.870 0.138 0.000 1.083 4 L CA 2.168 57.082 54.840 0.123 0.000 0.752 4 L CB -0.235 41.879 42.059 0.093 0.000 0.899 4 L HN 0.439 nan 8.230 nan 0.000 0.433 5 L N -0.463 120.812 121.223 0.087 0.000 2.965 5 L HA 0.280 4.621 4.340 0.001 0.000 0.254 5 L C -0.237 176.662 176.870 0.048 0.000 1.220 5 L CA -0.266 54.614 54.840 0.067 0.000 1.023 5 L CB -0.713 41.377 42.059 0.051 0.000 1.355 5 L HN 0.123 nan 8.230 nan 0.000 0.545 6 D N 0.451 120.883 120.400 0.053 0.000 2.401 6 D HA 0.355 4.996 4.640 0.001 0.000 0.254 6 D C 1.455 177.772 176.300 0.029 0.000 1.192 6 D CA 1.379 55.402 54.000 0.037 0.000 0.885 6 D CB 0.789 41.614 40.800 0.042 0.000 1.147 6 D HN 0.403 nan 8.370 nan 0.000 0.478 7 G N 3.292 112.103 108.800 0.018 0.000 2.199 7 G HA2 -0.295 3.665 3.960 0.001 0.000 0.254 7 G HA3 -0.295 3.665 3.960 0.001 0.000 0.254 7 G C 0.466 175.372 174.900 0.009 0.000 0.982 7 G CA 0.377 45.485 45.100 0.012 0.000 0.632 7 G HN 0.572 nan 8.290 nan 0.000 0.529 8 K N 1.153 121.560 120.400 0.013 0.000 2.249 8 K HA 0.560 4.880 4.320 0.001 0.000 0.280 8 K C 0.760 177.363 176.600 0.004 0.000 1.033 8 K CA -0.162 56.131 56.287 0.010 0.000 0.946 8 K CB 0.436 32.946 32.500 0.017 0.000 1.005 8 K HN 0.339 nan 8.250 nan 0.000 0.469 9 R N 3.524 124.023 120.500 -0.001 0.000 2.265 9 R HA 0.476 4.816 4.340 0.001 0.000 0.319 9 R C -0.419 175.876 176.300 -0.007 0.000 1.006 9 R CA -0.460 55.637 56.100 -0.006 0.000 0.880 9 R CB 0.662 30.958 30.300 -0.008 0.000 1.077 9 R HN 0.486 nan 8.270 nan 0.000 0.454 10 I N 4.114 124.678 120.570 -0.010 0.000 2.548 10 I HA 0.130 4.301 4.170 0.001 0.000 0.287 10 I C -0.963 175.146 176.117 -0.014 0.000 1.103 10 I CA -1.134 60.161 61.300 -0.008 0.000 1.049 10 I CB 2.098 40.097 38.000 -0.000 0.000 1.232 10 I HN 0.294 nan 8.210 nan 0.000 0.429 11 L N 8.787 130.002 121.223 -0.014 0.000 2.290 11 L HA 0.557 4.897 4.340 0.001 0.000 0.284 11 L C -0.817 176.049 176.870 -0.006 0.000 1.078 11 L CA -0.209 54.621 54.840 -0.016 0.000 0.815 11 L CB 1.263 43.310 42.059 -0.020 0.000 1.162 11 L HN 0.332 nan 8.230 nan 0.000 0.435 12 V N 5.454 125.361 119.914 -0.012 0.000 2.350 12 V HA 0.459 4.579 4.120 0.001 0.000 0.285 12 V C 0.477 176.567 176.094 -0.007 0.000 1.014 12 V CA -0.356 61.941 62.300 -0.005 0.000 0.831 12 V CB 1.128 32.939 31.823 -0.020 0.000 1.000 12 V HN 1.004 nan 8.190 nan 0.000 0.433 13 S N 3.074 118.771 115.700 -0.004 0.000 2.655 13 S HA 0.728 5.198 4.470 0.001 0.000 0.265 13 S C 1.197 175.793 174.600 -0.006 0.000 1.240 13 S CA 0.276 58.465 58.200 -0.019 0.000 0.986 13 S CB 1.391 64.551 63.200 -0.067 0.000 0.985 13 S HN 2.088 nan 8.310 nan 0.000 0.562 14 G N -0.389 108.410 108.800 -0.001 0.000 2.175 14 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 14 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 14 G C 0.003 174.942 174.900 0.066 0.000 0.982 14 G CA -0.025 45.089 45.100 0.022 0.000 0.641 14 G HN 0.810 nan 8.290 nan 0.000 0.527 15 I N 0.748 121.360 120.570 0.070 0.000 2.587 15 I HA 0.295 4.465 4.170 0.001 0.000 0.284 15 I C 1.413 177.586 176.117 0.094 0.000 1.134 15 I CA 0.033 61.397 61.300 0.107 0.000 1.410 15 I CB 0.868 38.940 38.000 0.120 0.000 1.392 15 I HN 0.131 nan 8.210 nan 0.000 0.545 16 I N 4.456 125.082 120.570 0.093 0.000 4.530 16 I HA 0.081 4.252 4.170 0.001 0.000 0.318 16 I C 0.748 176.887 176.117 0.037 0.000 1.257 16 I CA 0.763 62.101 61.300 0.063 0.000 1.301 16 I CB 0.722 38.762 38.000 0.067 0.000 1.297 16 I HN 0.717 nan 8.210 nan 0.000 0.451 17 T N -2.397 112.176 114.554 0.031 0.000 2.838 17 T HA 0.280 4.631 4.350 0.001 0.000 0.292 17 T C 0.217 174.856 174.700 -0.100 0.000 1.113 17 T CA 0.002 62.083 62.100 -0.033 0.000 1.008 17 T CB 1.149 69.997 68.868 -0.032 0.000 1.259 17 T HN 0.185 nan 8.240 nan 0.000 0.520 18 D N 0.218 120.442 120.400 -0.294 0.000 2.363 18 D HA -0.018 4.622 4.640 0.001 0.000 0.226 18 D C 1.468 177.528 176.300 -0.400 0.000 1.020 18 D CA 0.660 54.199 54.000 -0.768 0.000 0.892 18 D CB -0.214 40.079 40.800 -0.845 0.000 0.900 18 D HN 0.539 nan 8.370 nan 0.000 0.531 19 S N -0.964 114.677 115.700 -0.098 0.000 2.557 19 S HA 0.152 4.622 4.470 0.001 0.000 0.223 19 S C 0.657 175.354 174.600 0.162 0.000 0.969 19 S CA -0.646 57.613 58.200 0.098 0.000 0.927 19 S CB 0.016 63.240 63.200 0.040 0.000 0.806 19 S HN -0.028 nan 8.310 nan 0.000 0.489 20 S N 1.804 117.588 115.700 0.140 0.000 2.549 20 S HA 0.270 4.740 4.470 0.001 0.000 0.286 20 S C 1.324 176.097 174.600 0.287 0.000 1.314 20 S CA -0.379 57.928 58.200 0.178 0.000 1.062 20 S CB 0.266 63.563 63.200 0.162 0.000 0.865 20 S HN 0.412 nan 8.310 nan 0.000 0.498 21 I N 2.352 123.054 120.570 0.222 0.000 2.208 21 I HA -0.258 3.912 4.170 0.001 0.000 0.245 21 I C 2.472 178.733 176.117 0.240 0.000 1.097 21 I CA 1.444 62.887 61.300 0.238 0.000 1.363 21 I CB -0.426 37.664 38.000 0.150 0.000 1.051 21 I HN 0.801 nan 8.210 nan 0.000 0.413 22 A N 0.223 123.147 122.820 0.174 0.000 2.019 22 A HA -0.252 4.068 4.320 0.001 0.000 0.219 22 A C 2.183 179.817 177.584 0.085 0.000 1.164 22 A CA 1.222 53.329 52.037 0.116 0.000 0.644 22 A CB -0.927 18.123 19.000 0.083 0.000 0.805 22 A HN 0.454 nan 8.150 nan 0.000 0.449 23 F N 0.553 120.497 119.950 -0.010 0.000 2.069 23 F HA -0.253 4.275 4.527 0.001 0.000 0.298 23 F C 2.565 178.251 175.800 -0.190 0.000 1.113 23 F CA 2.367 60.286 58.000 -0.135 0.000 1.214 23 F CB -0.268 38.585 39.000 -0.244 0.000 0.978 23 F HN 0.415 nan 8.300 nan 0.000 0.474 24 H N -0.252 118.953 119.070 0.226 0.000 2.428 24 H HA -0.059 4.498 4.556 0.001 0.000 0.296 24 H C 2.486 177.829 175.328 0.024 0.000 1.062 24 H CA 1.782 57.911 56.048 0.135 0.000 1.350 24 H CB -0.427 29.424 29.762 0.147 0.000 1.403 24 H HN 0.344 nan 8.280 nan 0.000 0.533 25 I N 1.013 121.656 120.570 0.122 0.000 2.142 25 I HA -0.251 3.920 4.170 0.001 0.000 0.240 25 I C 2.914 179.018 176.117 -0.022 0.000 1.078 25 I CA 1.031 62.367 61.300 0.060 0.000 1.343 25 I CB -0.361 37.679 38.000 0.067 0.000 1.046 25 I HN 0.147 nan 8.210 nan 0.000 0.405 26 A N 0.827 123.587 122.820 -0.101 0.000 1.892 26 A HA -0.293 4.028 4.320 0.001 0.000 0.218 26 A C 2.454 179.907 177.584 -0.219 0.000 1.188 26 A CA 2.186 54.112 52.037 -0.185 0.000 0.631 26 A CB -0.784 18.044 19.000 -0.287 0.000 0.822 26 A HN 0.388 nan 8.150 nan 0.000 0.447 27 R N -0.427 119.890 120.500 -0.304 0.000 2.080 27 R HA -0.125 4.216 4.340 0.001 0.000 0.236 27 R C 1.978 178.233 176.300 -0.075 0.000 1.137 27 R CA 2.111 58.081 56.100 -0.217 0.000 0.943 27 R CB -0.563 29.634 30.300 -0.171 0.000 0.846 27 R HN 0.297 nan 8.270 nan 0.000 0.431 28 V N 1.287 121.191 119.914 -0.016 0.000 2.407 28 V HA -0.237 3.884 4.120 0.001 0.000 0.248 28 V C 2.549 178.646 176.094 0.004 0.000 1.055 28 V CA 1.879 64.189 62.300 0.016 0.000 1.049 28 V CB -0.861 30.991 31.823 0.048 0.000 0.662 28 V HN 0.576 nan 8.190 nan 0.000 0.455 29 A N -0.675 122.140 122.820 -0.009 0.000 1.877 29 A HA -0.289 4.032 4.320 0.001 0.000 0.216 29 A C 2.212 179.788 177.584 -0.013 0.000 1.186 29 A CA 2.011 54.045 52.037 -0.004 0.000 0.620 29 A CB -0.500 18.493 19.000 -0.012 0.000 0.822 29 A HN 0.606 nan 8.150 nan 0.000 0.443 30 Q N -0.527 119.250 119.800 -0.038 0.000 2.050 30 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 30 Q C 1.960 177.949 176.000 -0.019 0.000 0.980 30 Q CA 1.686 57.467 55.803 -0.037 0.000 0.840 30 Q CB -0.273 28.427 28.738 -0.063 0.000 0.898 30 Q HN 0.772 nan 8.270 nan 0.000 0.424 31 E N 0.342 120.533 120.200 -0.016 0.000 2.219 31 E HA -0.198 4.152 4.350 0.001 0.000 0.198 31 E C 1.416 178.020 176.600 0.006 0.000 0.998 31 E CA 0.755 57.154 56.400 -0.001 0.000 0.818 31 E CB 0.080 29.783 29.700 0.006 0.000 0.741 31 E HN 0.268 nan 8.360 nan 0.000 0.477 32 Q N -0.935 118.871 119.800 0.009 0.000 2.220 32 Q HA 0.139 4.480 4.340 0.001 0.000 0.205 32 Q C 0.924 176.937 176.000 0.023 0.000 0.865 32 Q CA 0.581 56.396 55.803 0.020 0.000 0.960 32 Q CB 1.503 30.260 28.738 0.031 0.000 1.097 32 Q HN 0.416 nan 8.270 nan 0.000 0.493 33 G N 0.158 108.965 108.800 0.013 0.000 2.179 33 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 33 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 33 G C 0.362 175.268 174.900 0.010 0.000 0.990 33 G CA -0.075 45.033 45.100 0.014 0.000 0.646 33 G HN 0.542 nan 8.290 nan 0.000 0.517 34 A N -0.211 122.613 122.820 0.006 0.000 2.407 34 A HA 0.709 5.030 4.320 0.001 0.000 0.248 34 A C 0.308 177.887 177.584 -0.008 0.000 1.082 34 A CA 0.404 52.442 52.037 0.002 0.000 0.785 34 A CB 0.395 19.396 19.000 0.002 0.000 1.020 34 A HN 0.472 nan 8.150 nan 0.000 0.489 35 Q N 0.591 120.386 119.800 -0.009 0.000 2.290 35 Q HA 0.611 4.951 4.340 0.001 0.000 0.259 35 Q C -0.890 175.098 176.000 -0.020 0.000 0.941 35 Q CA 0.087 55.881 55.803 -0.015 0.000 0.912 35 Q CB 1.691 30.423 28.738 -0.011 0.000 1.244 35 Q HN 0.658 nan 8.270 nan 0.000 0.441 36 L N 1.609 122.814 121.223 -0.029 0.000 2.334 36 L HA 0.767 5.108 4.340 0.001 0.000 0.272 36 L C -0.578 176.273 176.870 -0.032 0.000 1.020 36 L CA -1.362 53.458 54.840 -0.033 0.000 0.812 36 L CB 1.446 43.475 42.059 -0.049 0.000 1.264 36 L HN 0.269 nan 8.230 nan 0.000 0.439 37 V N 2.854 122.751 119.914 -0.030 0.000 2.540 37 V HA 0.484 4.605 4.120 0.001 0.000 0.302 37 V C -0.104 175.971 176.094 -0.031 0.000 1.035 37 V CA -0.441 61.841 62.300 -0.029 0.000 0.873 37 V CB 2.092 33.900 31.823 -0.025 0.000 0.992 37 V HN 0.499 nan 8.190 nan 0.000 0.428 38 L N 4.008 125.212 121.223 -0.032 0.000 2.331 38 L HA 0.838 5.178 4.340 0.001 0.000 0.275 38 L C 0.307 177.164 176.870 -0.022 0.000 1.022 38 L CA -0.359 54.464 54.840 -0.029 0.000 0.812 38 L CB 2.306 44.346 42.059 -0.033 0.000 1.257 38 L HN 0.823 nan 8.230 nan 0.000 0.435 39 T N -1.236 113.310 114.554 -0.014 0.000 2.916 39 T HA 0.861 5.212 4.350 0.001 0.000 0.292 39 T C -0.396 174.313 174.700 0.014 0.000 1.055 39 T CA -0.728 61.367 62.100 -0.008 0.000 1.009 39 T CB 2.186 71.048 68.868 -0.011 0.000 1.118 39 T HN 0.807 nan 8.240 nan 0.000 0.497 40 G N 0.549 109.367 108.800 0.030 0.000 2.746 40 G HA2 0.545 4.506 3.960 0.001 0.000 0.297 40 G HA3 0.545 4.506 3.960 0.001 0.000 0.297 40 G C -0.660 174.307 174.900 0.112 0.000 1.426 40 G CA -0.952 44.181 45.100 0.054 0.000 0.989 40 G HN 0.809 nan 8.290 nan 0.000 0.520 41 F N 1.405 121.340 119.950 -0.024 0.000 2.258 41 F HA 0.264 4.791 4.527 -0.000 0.000 0.262 41 F C 1.735 177.527 175.800 -0.014 0.000 1.124 41 F CA 1.294 59.282 58.000 -0.019 0.000 1.069 41 F CB 0.606 39.582 39.000 -0.040 0.000 1.081 41 F HN 0.484 nan 8.300 nan 0.000 0.555 42 D N -0.383 119.506 120.400 -0.851 0.000 2.431 42 D HA 0.063 4.704 4.640 0.001 0.000 0.235 42 D C 0.432 176.512 176.300 -0.367 0.000 0.980 42 D CA 0.394 53.874 54.000 -0.868 0.000 0.912 42 D CB 0.199 40.264 40.800 -1.224 0.000 1.056 42 D HN 0.095 nan 8.370 nan 0.000 0.494 43 R N 1.795 122.131 120.500 -0.274 0.000 3.657 43 R HA 0.153 4.493 4.340 0.001 0.000 0.220 43 R C 0.797 177.037 176.300 -0.100 0.000 1.548 43 R CA -0.269 55.738 56.100 -0.156 0.000 1.465 43 R CB 0.533 30.759 30.300 -0.124 0.000 1.330 43 R HN 0.231 nan 8.270 nan 0.000 0.707 44 L N 1.027 122.195 121.223 -0.091 0.000 2.083 44 L HA -0.101 4.240 4.340 0.001 0.000 0.209 44 L C 2.372 179.217 176.870 -0.041 0.000 1.083 44 L CA 1.623 56.429 54.840 -0.058 0.000 0.752 44 L CB -0.597 41.428 42.059 -0.056 0.000 0.899 44 L HN 0.447 nan 8.230 nan 0.000 0.433 45 R N -0.524 119.950 120.500 -0.043 0.000 2.070 45 R HA -0.212 4.129 4.340 0.001 0.000 0.233 45 R C 2.171 178.455 176.300 -0.026 0.000 1.137 45 R CA 1.378 57.459 56.100 -0.032 0.000 0.945 45 R CB -0.615 29.665 30.300 -0.033 0.000 0.845 45 R HN 0.164 nan 8.270 nan 0.000 0.430 46 L N 1.465 122.669 121.223 -0.033 0.000 1.991 46 L HA -0.240 4.100 4.340 0.001 0.000 0.221 46 L C 2.004 178.867 176.870 -0.011 0.000 1.079 46 L CA 1.897 56.722 54.840 -0.026 0.000 0.778 46 L CB -0.552 41.485 42.059 -0.037 0.000 0.893 46 L HN 0.181 nan 8.230 nan 0.000 0.437 47 I N -1.073 119.491 120.570 -0.009 0.000 2.315 47 I HA -0.264 3.906 4.170 0.001 0.000 0.248 47 I C 2.541 178.673 176.117 0.025 0.000 1.117 47 I CA 1.264 62.574 61.300 0.017 0.000 1.404 47 I CB -0.450 37.559 38.000 0.014 0.000 1.071 47 I HN 0.410 nan 8.210 nan 0.000 0.419 48 Q N 1.277 121.081 119.800 0.005 0.000 2.096 48 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 48 Q C 2.310 178.321 176.000 0.018 0.000 0.982 48 Q CA 1.731 57.538 55.803 0.007 0.000 0.850 48 Q CB -0.332 28.402 28.738 -0.006 0.000 0.901 48 Q HN 0.270 nan 8.270 nan 0.000 0.422 49 R N -0.221 120.286 120.500 0.012 0.000 2.090 49 R HA -0.058 4.283 4.340 0.001 0.000 0.228 49 R C 2.143 178.460 176.300 0.029 0.000 1.110 49 R CA 1.281 57.389 56.100 0.012 0.000 0.973 49 R CB -0.363 29.935 30.300 -0.002 0.000 0.869 49 R HN 0.415 nan 8.270 nan 0.000 0.440 50 I N 0.891 121.485 120.570 0.039 0.000 2.179 50 I HA -0.254 3.916 4.170 0.001 0.000 0.242 50 I C 2.313 178.560 176.117 0.216 0.000 1.088 50 I CA 2.010 63.356 61.300 0.075 0.000 1.357 50 I CB -0.322 37.712 38.000 0.058 0.000 1.051 50 I HN 0.285 nan 8.210 nan 0.000 0.409 51 T N -3.014 111.642 114.554 0.169 0.000 3.085 51 T HA -0.089 4.262 4.350 0.001 0.000 0.263 51 T C 1.474 176.226 174.700 0.087 0.000 1.127 51 T CA 0.661 62.852 62.100 0.150 0.000 1.103 51 T CB -0.413 68.481 68.868 0.043 0.000 0.921 51 T HN 0.191 nan 8.240 nan 0.000 0.510 52 D N 1.866 122.310 120.400 0.074 0.000 2.239 52 D HA -0.109 4.532 4.640 0.001 0.000 0.202 52 D C 2.069 178.409 176.300 0.067 0.000 0.993 52 D CA 0.845 54.874 54.000 0.048 0.000 0.874 52 D CB -0.090 40.729 40.800 0.033 0.000 0.922 52 D HN 0.449 nan 8.370 nan 0.000 0.464 53 R N 0.016 120.597 120.500 0.135 0.000 2.297 53 R HA 0.141 4.481 4.340 0.001 0.000 0.197 53 R C 0.932 177.341 176.300 0.181 0.000 0.943 53 R CA -0.167 56.032 56.100 0.165 0.000 1.038 53 R CB -0.198 30.218 30.300 0.192 0.000 0.957 53 R HN 0.244 nan 8.270 nan 0.000 0.484 54 L N 3.045 124.314 121.223 0.077 0.000 2.514 54 L HA 0.013 4.353 4.340 0.001 0.000 0.280 54 L C -1.020 175.825 176.870 -0.042 0.000 1.223 54 L CA -1.075 53.701 54.840 -0.106 0.000 0.864 54 L CB 0.245 42.161 42.059 -0.239 0.000 1.118 54 L HN -0.155 nan 8.230 nan 0.000 0.494 55 P HA -0.066 nan 4.420 nan 0.000 0.229 55 P C -0.254 177.032 177.300 -0.023 0.000 1.150 55 P CA 0.777 63.865 63.100 -0.020 0.000 0.765 55 P CB 0.259 31.947 31.700 -0.020 0.000 0.783 56 A N -1.554 121.243 122.820 -0.039 0.000 2.587 56 A HA 0.577 4.897 4.320 0.001 0.000 0.293 56 A C -0.731 176.832 177.584 -0.036 0.000 1.087 56 A CA -0.725 51.293 52.037 -0.031 0.000 0.692 56 A CB 1.264 20.244 19.000 -0.032 0.000 1.291 56 A HN -0.326 nan 8.150 nan 0.000 0.407 57 K N 0.351 120.736 120.400 -0.026 0.000 2.295 57 K HA 0.632 4.952 4.320 0.001 0.000 0.270 57 K C -0.149 176.432 176.600 -0.032 0.000 1.011 57 K CA 0.365 56.636 56.287 -0.025 0.000 0.953 57 K CB 0.998 33.488 32.500 -0.017 0.000 0.956 57 K HN 1.117 nan 8.250 nan 0.000 0.477 58 A N 4.042 126.842 122.820 -0.034 0.000 2.427 58 A HA 0.496 4.816 4.320 0.001 0.000 0.298 58 A C -2.597 174.970 177.584 -0.030 0.000 1.036 58 A CA -1.527 50.489 52.037 -0.036 0.000 0.701 58 A CB 1.005 19.974 19.000 -0.051 0.000 1.250 58 A HN 0.437 nan 8.150 nan 0.000 0.412 59 P HA 0.273 nan 4.420 nan 0.000 0.264 59 P C -0.703 176.581 177.300 -0.028 0.000 1.193 59 P CA 0.070 63.156 63.100 -0.025 0.000 0.763 59 P CB 0.606 32.292 31.700 -0.024 0.000 0.810 60 L N 4.646 125.853 121.223 -0.027 0.000 2.317 60 L HA 0.491 4.832 4.340 0.001 0.000 0.281 60 L C -1.047 175.802 176.870 -0.035 0.000 1.024 60 L CA -0.383 54.440 54.840 -0.027 0.000 0.810 60 L CB 0.838 42.883 42.059 -0.022 0.000 1.240 60 L HN 0.229 nan 8.230 nan 0.000 0.427 61 L N 3.877 125.076 121.223 -0.041 0.000 2.381 61 L HA 0.526 4.866 4.340 0.001 0.000 0.268 61 L C -0.343 176.481 176.870 -0.076 0.000 0.997 61 L CA -0.719 54.085 54.840 -0.061 0.000 0.818 61 L CB 2.035 44.060 42.059 -0.057 0.000 1.310 61 L HN 0.616 nan 8.230 nan 0.000 0.416 62 E N 2.638 122.760 120.200 -0.130 0.000 2.316 62 E HA 0.400 4.750 4.350 0.001 0.000 0.275 62 E C -1.495 174.967 176.600 -0.231 0.000 1.029 62 E CA -0.510 55.791 56.400 -0.165 0.000 0.871 62 E CB 1.235 30.793 29.700 -0.237 0.000 1.022 62 E HN 0.362 nan 8.360 nan 0.000 0.418 63 L N 5.239 126.445 121.223 -0.029 0.000 2.541 63 L HA 0.311 4.652 4.340 0.001 0.000 0.266 63 L C -1.760 175.286 176.870 0.293 0.000 0.966 63 L CA -0.525 54.372 54.840 0.095 0.000 0.871 63 L CB 1.828 43.911 42.059 0.040 0.000 1.232 63 L HN 0.446 nan 8.230 nan 0.000 0.408 64 D N 3.693 124.433 120.400 0.566 0.000 2.329 64 D HA 0.210 4.850 4.640 0.001 0.000 0.232 64 D C 0.684 177.015 176.300 0.051 0.000 1.088 64 D CA -0.142 54.029 54.000 0.285 0.000 0.835 64 D CB 2.061 43.029 40.800 0.281 0.000 1.078 64 D HN 0.360 nan 8.370 nan 0.000 0.495 65 V N 3.973 123.815 119.914 -0.121 0.000 2.970 65 V HA -0.126 3.994 4.120 0.001 0.000 0.260 65 V C 1.886 177.902 176.094 -0.130 0.000 1.100 65 V CA 1.471 63.725 62.300 -0.076 0.000 1.122 65 V CB -0.263 31.506 31.823 -0.089 0.000 0.721 65 V HN 0.618 nan 8.190 nan 0.000 0.483 66 Q N -0.467 119.157 119.800 -0.293 0.000 2.360 66 Q HA 0.075 4.416 4.340 0.001 0.000 0.202 66 Q C 0.672 176.592 176.000 -0.134 0.000 0.915 66 Q CA -0.097 55.478 55.803 -0.380 0.000 0.943 66 Q CB 0.129 28.581 28.738 -0.477 0.000 1.064 66 Q HN 0.451 nan 8.270 nan 0.000 0.511 67 N N 1.209 119.835 118.700 -0.125 0.000 2.462 67 N HA -0.003 4.738 4.740 0.001 0.000 0.242 67 N C 0.284 175.769 175.510 -0.042 0.000 1.010 67 N CA 0.182 53.127 53.050 -0.175 0.000 0.939 67 N CB 1.408 39.555 38.487 -0.566 0.000 1.127 67 N HN -0.069 nan 8.380 nan 0.000 0.509 68 E N 1.920 122.121 120.200 0.003 0.000 2.118 68 E HA -0.182 4.168 4.350 0.001 0.000 0.195 68 E C 1.228 177.863 176.600 0.058 0.000 0.992 68 E CA 1.085 57.517 56.400 0.054 0.000 0.804 68 E CB 0.187 29.916 29.700 0.049 0.000 0.741 68 E HN 0.675 nan 8.360 nan 0.000 0.458 69 E N -0.388 119.837 120.200 0.041 0.000 2.072 69 E HA -0.188 4.162 4.350 0.001 0.000 0.190 69 E C 1.695 178.396 176.600 0.168 0.000 0.982 69 E CA 0.906 57.355 56.400 0.082 0.000 0.803 69 E CB -0.144 29.595 29.700 0.066 0.000 0.755 69 E HN 0.364 nan 8.360 nan 0.000 0.453 70 H N 1.042 120.129 119.070 0.027 0.000 2.289 70 H HA -0.161 4.396 4.556 0.001 0.000 0.294 70 H C 2.300 177.641 175.328 0.021 0.000 1.095 70 H CA 1.720 57.783 56.048 0.025 0.000 1.256 70 H CB -0.624 29.157 29.762 0.031 0.000 1.359 70 H HN 0.164 nan 8.280 nan 0.000 0.487 71 L N -0.566 120.756 121.223 0.165 0.000 2.056 71 L HA -0.090 4.250 4.340 0.001 0.000 0.207 71 L C 2.744 179.652 176.870 0.064 0.000 1.078 71 L CA 0.916 55.812 54.840 0.093 0.000 0.749 71 L CB -0.510 41.603 42.059 0.091 0.000 0.901 71 L HN 0.269 nan 8.230 nan 0.000 0.433 72 A N -0.028 122.834 122.820 0.069 0.000 1.940 72 A HA -0.208 4.112 4.320 0.001 0.000 0.219 72 A C 2.411 180.020 177.584 0.041 0.000 1.176 72 A CA 2.103 54.170 52.037 0.051 0.000 0.631 72 A CB -0.554 18.476 19.000 0.051 0.000 0.814 72 A HN 0.519 nan 8.150 nan 0.000 0.446 73 S N -1.192 114.537 115.700 0.049 0.000 2.535 73 S HA 0.185 4.656 4.470 0.001 0.000 0.214 73 S C 1.665 176.273 174.600 0.014 0.000 0.980 73 S CA 0.346 58.565 58.200 0.031 0.000 0.907 73 S CB -0.120 63.101 63.200 0.036 0.000 0.790 73 S HN 0.386 nan 8.310 nan 0.000 0.510 74 L N 1.790 123.022 121.223 0.016 0.000 2.027 74 L HA 0.038 4.379 4.340 0.001 0.000 0.206 74 L C 2.710 179.573 176.870 -0.011 0.000 1.074 74 L CA 2.072 56.911 54.840 -0.002 0.000 0.745 74 L CB -1.476 40.586 42.059 0.006 0.000 0.898 74 L HN 0.459 nan 8.230 nan 0.000 0.433 75 A N -0.081 122.733 122.820 -0.010 0.000 1.908 75 A HA -0.152 4.168 4.320 0.001 0.000 0.218 75 A C 2.323 179.901 177.584 -0.010 0.000 1.181 75 A CA 1.691 53.719 52.037 -0.015 0.000 0.627 75 A CB -1.283 17.708 19.000 -0.015 0.000 0.818 75 A HN 0.535 nan 8.150 nan 0.000 0.445 76 G N -0.371 108.426 108.800 -0.004 0.000 2.480 76 G HA2 -0.259 3.701 3.960 0.001 0.000 0.216 76 G HA3 -0.259 3.701 3.960 0.001 0.000 0.216 76 G C 1.715 176.610 174.900 -0.009 0.000 1.200 76 G CA 0.927 46.025 45.100 -0.004 0.000 0.782 76 G HN 0.585 nan 8.290 nan 0.000 0.554 77 R N -0.180 120.312 120.500 -0.013 0.000 2.117 77 R HA -0.079 4.261 4.340 0.001 0.000 0.243 77 R C 2.585 178.872 176.300 -0.021 0.000 1.143 77 R CA 1.302 57.390 56.100 -0.021 0.000 0.968 77 R CB -0.573 29.708 30.300 -0.032 0.000 0.863 77 R HN 0.345 nan 8.270 nan 0.000 0.444 78 V N 0.748 120.650 119.914 -0.021 0.000 2.379 78 V HA -0.191 3.929 4.120 0.001 0.000 0.245 78 V C 2.388 178.472 176.094 -0.017 0.000 1.044 78 V CA 2.229 64.516 62.300 -0.021 0.000 1.036 78 V CB -0.634 31.175 31.823 -0.023 0.000 0.664 78 V HN 0.518 nan 8.190 nan 0.000 0.453 79 T N -1.951 112.595 114.554 -0.013 0.000 2.951 79 T HA -0.165 4.186 4.350 0.001 0.000 0.268 79 T C 1.677 176.372 174.700 -0.009 0.000 1.073 79 T CA 1.289 63.384 62.100 -0.009 0.000 1.134 79 T CB -0.195 68.669 68.868 -0.006 0.000 0.884 79 T HN 0.528 nan 8.240 nan 0.000 0.479 80 E N 1.563 121.757 120.200 -0.010 0.000 2.038 80 E HA -0.142 4.209 4.350 0.001 0.000 0.195 80 E C 2.471 179.064 176.600 -0.012 0.000 1.000 80 E CA 1.234 57.628 56.400 -0.010 0.000 0.803 80 E CB -0.359 29.334 29.700 -0.012 0.000 0.750 80 E HN 0.620 nan 8.360 nan 0.000 0.448 81 A N 0.815 123.626 122.820 -0.015 0.000 1.969 81 A HA -0.115 4.206 4.320 0.001 0.000 0.218 81 A C 2.097 179.673 177.584 -0.014 0.000 1.169 81 A CA 1.439 53.466 52.037 -0.016 0.000 0.635 81 A CB -0.558 18.430 19.000 -0.020 0.000 0.810 81 A HN 0.520 nan 8.150 nan 0.000 0.445 82 I N -5.222 115.341 120.570 -0.013 0.000 4.070 82 I HA 0.524 4.694 4.170 0.001 0.000 0.328 82 I C 0.787 176.899 176.117 -0.008 0.000 1.298 82 I CA 0.301 61.595 61.300 -0.011 0.000 1.173 82 I CB 0.020 38.013 38.000 -0.011 0.000 1.051 82 I HN 0.387 nan 8.210 nan 0.000 0.409 83 G N 2.103 110.899 108.800 -0.007 0.000 2.785 83 G HA2 0.120 4.081 3.960 0.001 0.000 0.686 83 G HA3 0.120 4.081 3.960 0.001 0.000 0.686 83 G C -0.129 174.769 174.900 -0.004 0.000 1.155 83 G CA -0.532 44.565 45.100 -0.005 0.000 0.760 83 G HN 0.827 nan 8.290 nan 0.000 0.624 84 A N 0.719 123.538 122.820 -0.002 0.000 2.561 84 A HA 0.651 4.972 4.320 0.001 0.000 0.234 84 A C 2.143 179.727 177.584 0.001 0.000 1.055 84 A CA 2.253 54.290 52.037 -0.001 0.000 0.756 84 A CB -0.004 18.996 19.000 0.000 0.000 0.986 84 A HN 2.987 nan 8.150 nan 0.000 0.505 85 G N 1.803 110.605 108.800 0.002 0.000 2.162 85 G HA2 -0.277 3.683 3.960 0.001 0.000 0.260 85 G HA3 -0.277 3.683 3.960 0.001 0.000 0.260 85 G C 0.036 174.938 174.900 0.003 0.000 0.976 85 G CA 0.638 45.740 45.100 0.003 0.000 0.655 85 G HN 1.001 nan 8.290 nan 0.000 0.533 86 N N -0.241 118.460 118.700 0.001 0.000 2.399 86 N HA 0.623 5.363 4.740 0.001 0.000 0.295 86 N C -0.386 175.123 175.510 -0.001 0.000 1.048 86 N CA -0.600 52.450 53.050 -0.000 0.000 0.886 86 N CB 1.240 39.725 38.487 -0.003 0.000 1.185 86 N HN 0.120 nan 8.380 nan 0.000 0.487 87 K N 1.373 121.773 120.400 -0.000 0.000 2.328 87 K HA 0.492 4.813 4.320 0.001 0.000 0.246 87 K C -1.029 175.567 176.600 -0.007 0.000 0.955 87 K CA -0.601 55.685 56.287 -0.001 0.000 0.817 87 K CB 1.402 33.906 32.500 0.007 0.000 1.208 87 K HN 0.324 nan 8.250 nan 0.000 0.432 88 L N 2.683 123.898 121.223 -0.014 0.000 2.416 88 L HA 0.117 4.457 4.340 0.001 0.000 0.272 88 L C 0.510 177.372 176.870 -0.015 0.000 1.161 88 L CA 0.186 55.015 54.840 -0.018 0.000 0.845 88 L CB 0.587 42.629 42.059 -0.030 0.000 1.119 88 L HN 0.719 nan 8.230 nan 0.000 0.464 89 D N 1.690 122.084 120.400 -0.010 0.000 2.367 89 D HA 0.157 4.798 4.640 0.001 0.000 0.207 89 D C 0.636 176.933 176.300 -0.005 0.000 1.034 89 D CA 0.405 54.402 54.000 -0.006 0.000 0.861 89 D CB 1.146 41.945 40.800 -0.001 0.000 0.943 89 D HN 0.680 nan 8.370 nan 0.000 0.515 90 G N 0.149 108.944 108.800 -0.008 0.000 2.759 90 G HA2 0.479 4.440 3.960 0.001 0.000 0.297 90 G HA3 0.479 4.440 3.960 0.001 0.000 0.297 90 G C -1.519 173.377 174.900 -0.006 0.000 1.434 90 G CA -0.320 44.781 45.100 0.000 0.000 0.980 90 G HN -0.070 nan 8.290 nan 0.000 0.531 91 V N 1.193 121.107 119.914 0.000 0.000 2.623 91 V HA 0.595 4.715 4.120 0.001 0.000 0.304 91 V C -0.578 175.543 176.094 0.046 0.000 1.054 91 V CA -0.720 61.581 62.300 0.001 0.000 0.882 91 V CB 1.975 33.775 31.823 -0.038 0.000 1.002 91 V HN 0.685 nan 8.190 nan 0.000 0.424 92 V N 4.208 124.159 119.914 0.062 0.000 2.407 92 V HA 0.420 4.541 4.120 0.001 0.000 0.291 92 V C -0.392 175.790 176.094 0.146 0.000 1.018 92 V CA -0.613 61.753 62.300 0.109 0.000 0.842 92 V CB 1.510 33.379 31.823 0.076 0.000 0.996 92 V HN 0.902 nan 8.190 nan 0.000 0.426 93 H N 4.888 124.032 119.070 0.123 0.000 2.594 93 H HA 0.659 5.215 4.556 0.001 0.000 0.304 93 H C -0.191 175.220 175.328 0.138 0.000 1.068 93 H CA -0.147 55.990 56.048 0.148 0.000 1.308 93 H CB 1.756 31.691 29.762 0.288 0.000 1.409 93 H HN 0.697 nan 8.280 nan 0.000 0.460 94 A N 7.771 130.585 122.820 -0.010 0.000 3.176 94 A HA 0.334 4.654 4.320 0.001 0.000 0.265 94 A C -0.558 177.000 177.584 -0.044 0.000 0.936 94 A CA -0.419 51.651 52.037 0.055 0.000 1.033 94 A CB -0.359 18.686 19.000 0.074 0.000 1.158 94 A HN 0.577 nan 8.150 nan 0.000 0.485 95 I N 0.312 120.759 120.570 -0.205 0.000 2.474 95 I HA 0.722 4.892 4.170 0.001 0.000 0.294 95 I C 0.423 176.576 176.117 0.061 0.000 1.005 95 I CA -0.553 60.649 61.300 -0.164 0.000 1.113 95 I CB 2.393 40.143 38.000 -0.416 0.000 1.289 95 I HN 0.397 nan 8.210 nan 0.000 0.436 96 G N 5.152 114.013 108.800 0.102 0.000 2.733 96 G HA2 0.634 4.595 3.960 0.001 0.000 0.297 96 G HA3 0.634 4.595 3.960 0.001 0.000 0.297 96 G C -2.058 172.988 174.900 0.243 0.000 1.452 96 G CA -0.360 44.844 45.100 0.174 0.000 0.940 96 G HN 0.364 nan 8.290 nan 0.000 0.547 97 F N 1.574 121.554 119.950 0.050 0.000 2.690 97 F HA 0.782 5.308 4.527 -0.001 0.000 0.311 97 F C -1.708 174.124 175.800 0.054 0.000 1.111 97 F CA -1.151 56.871 58.000 0.037 0.000 1.003 97 F CB 2.407 41.403 39.000 -0.007 0.000 1.283 97 F HN 0.653 nan 8.300 nan 0.000 0.442 98 M N 7.855 126.981 119.600 -0.788 0.000 2.224 98 M HA 0.591 5.072 4.480 0.001 0.000 0.281 98 M C -2.816 172.853 176.300 -1.052 0.000 1.025 98 M CA -2.216 52.715 55.300 -0.615 0.000 0.954 98 M CB 1.835 34.327 32.600 -0.180 0.000 1.639 98 M HN 0.239 nan 8.290 nan 0.000 0.461 99 P HA -0.014 nan 4.420 nan 0.000 0.268 99 P C -0.022 177.136 177.300 -0.237 0.000 1.189 99 P CA 0.270 63.131 63.100 -0.399 0.000 0.771 99 P CB 0.446 32.065 31.700 -0.136 0.000 0.822 100 Q N 0.695 120.429 119.800 -0.111 0.000 2.170 100 Q HA -0.138 4.203 4.340 0.001 0.000 0.203 100 Q C 1.752 177.737 176.000 -0.025 0.000 0.976 100 Q CA 2.114 57.883 55.803 -0.055 0.000 0.858 100 Q CB -0.644 28.090 28.738 -0.007 0.000 0.907 100 Q HN 0.671 nan 8.270 nan 0.000 0.433 101 T N -2.648 111.890 114.554 -0.027 0.000 2.962 101 T HA -0.059 4.291 4.350 0.001 0.000 0.270 101 T C 1.680 176.400 174.700 0.034 0.000 1.088 101 T CA 1.098 63.196 62.100 -0.004 0.000 1.127 101 T CB -0.258 68.591 68.868 -0.032 0.000 0.883 101 T HN 0.320 nan 8.240 nan 0.000 0.493 102 G N 0.037 108.851 108.800 0.023 0.000 3.042 102 G HA2 0.513 4.473 3.960 0.001 0.000 0.212 102 G HA3 0.513 4.473 3.960 0.001 0.000 0.212 102 G C 0.297 175.357 174.900 0.267 0.000 1.166 102 G CA -0.360 44.859 45.100 0.199 0.000 0.767 102 G HN 0.445 nan 8.290 nan 0.000 0.546 103 M N -1.841 117.831 119.600 0.120 0.000 2.745 103 M HA 0.540 5.020 4.480 0.001 0.000 0.290 103 M C 1.137 177.461 176.300 0.040 0.000 1.262 103 M CA -0.026 55.319 55.300 0.076 0.000 0.795 103 M CB 1.847 34.447 32.600 0.001 0.000 1.758 103 M HN 0.258 nan 8.290 nan 0.000 0.461 104 G N 0.950 109.742 108.800 -0.014 0.000 2.614 104 G HA2 -0.280 3.681 3.960 0.001 0.000 0.303 104 G HA3 -0.280 3.681 3.960 0.001 0.000 0.303 104 G C 0.431 175.334 174.900 0.004 0.000 1.270 104 G CA 0.313 45.392 45.100 -0.034 0.000 0.988 104 G HN 0.598 nan 8.290 nan 0.000 0.551 105 I N 2.047 122.619 120.570 0.004 0.000 2.617 105 I HA 0.027 4.198 4.170 0.001 0.000 0.256 105 I C 1.459 177.599 176.117 0.038 0.000 1.167 105 I CA 0.416 61.725 61.300 0.016 0.000 1.469 105 I CB -1.652 36.353 38.000 0.008 0.000 1.098 105 I HN 0.546 nan 8.210 nan 0.000 0.436 106 N N 2.778 121.506 118.700 0.046 0.000 2.365 106 N HA -0.032 4.709 4.740 0.001 0.000 0.265 106 N C -2.454 173.115 175.510 0.098 0.000 1.288 106 N CA -0.711 52.378 53.050 0.066 0.000 0.869 106 N CB 0.388 38.913 38.487 0.064 0.000 1.071 106 N HN -0.048 nan 8.380 nan 0.000 0.480 107 P HA -0.031 nan 4.420 nan 0.000 0.265 107 P C 0.249 177.663 177.300 0.190 0.000 1.193 107 P CA -0.058 63.115 63.100 0.122 0.000 0.765 107 P CB 0.285 32.062 31.700 0.128 0.000 0.823 108 F N 3.402 123.341 119.950 -0.019 0.000 2.087 108 F HA -0.265 4.263 4.527 0.002 0.000 0.299 108 F C 1.588 177.602 175.800 0.358 0.000 1.100 108 F CA 1.815 59.833 58.000 0.030 0.000 1.226 108 F CB -0.449 38.344 39.000 -0.345 0.000 0.983 108 F HN 0.191 nan 8.300 nan 0.000 0.479 109 F N 0.511 120.635 119.950 0.290 0.000 2.502 109 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 109 F C 1.972 177.837 175.800 0.109 0.000 1.111 109 F CA 0.864 58.979 58.000 0.192 0.000 1.445 109 F CB -1.052 38.063 39.000 0.192 0.000 1.081 109 F HN 0.013 nan 8.300 nan 0.000 0.558 110 D N -0.135 120.435 120.400 0.282 0.000 2.349 110 D HA 0.120 4.761 4.640 0.001 0.000 0.215 110 D C 0.987 177.325 176.300 0.064 0.000 1.016 110 D CA 0.254 54.345 54.000 0.152 0.000 0.870 110 D CB -0.171 40.706 40.800 0.128 0.000 0.917 110 D HN 0.042 nan 8.370 nan 0.000 0.524 111 A N 2.081 124.922 122.820 0.035 0.000 2.451 111 A HA 0.371 4.692 4.320 0.001 0.000 0.266 111 A C -2.207 175.236 177.584 -0.234 0.000 1.119 111 A CA -0.949 50.997 52.037 -0.151 0.000 0.786 111 A CB 0.029 18.815 19.000 -0.357 0.000 1.061 111 A HN -0.080 nan 8.150 nan 0.000 0.503 112 P HA 0.059 nan 4.420 nan 0.000 0.271 112 P C 0.421 177.602 177.300 -0.199 0.000 1.216 112 P CA -0.147 62.876 63.100 -0.130 0.000 0.776 112 P CB 0.340 31.989 31.700 -0.086 0.000 0.881 113 Y N 3.590 123.743 120.300 -0.246 0.000 2.193 113 Y HA -0.296 4.255 4.550 0.001 0.000 0.285 113 Y C 2.323 178.099 175.900 -0.206 0.000 1.166 113 Y CA 2.265 60.202 58.100 -0.271 0.000 1.181 113 Y CB -1.027 37.316 38.460 -0.195 0.000 0.976 113 Y HN 0.456 nan 8.280 nan 0.000 0.520 114 A N 0.033 122.719 122.820 -0.223 0.000 1.927 114 A HA -0.261 4.060 4.320 0.001 0.000 0.220 114 A C 1.992 179.410 177.584 -0.277 0.000 1.185 114 A CA 2.272 54.169 52.037 -0.234 0.000 0.639 114 A CB -0.857 18.084 19.000 -0.097 0.000 0.820 114 A HN 0.535 nan 8.150 nan 0.000 0.451 115 D N -0.637 119.608 120.400 -0.259 0.000 2.103 115 D HA -0.059 4.582 4.640 0.001 0.000 0.199 115 D C 2.123 178.240 176.300 -0.304 0.000 0.978 115 D CA 1.333 55.200 54.000 -0.221 0.000 0.829 115 D CB -0.472 40.216 40.800 -0.186 0.000 0.981 115 D HN 0.210 nan 8.370 nan 0.000 0.464 116 V N 0.644 120.264 119.914 -0.489 0.000 2.295 116 V HA -0.223 3.897 4.120 0.001 0.000 0.246 116 V C 2.581 178.411 176.094 -0.441 0.000 1.049 116 V CA 1.867 63.847 62.300 -0.533 0.000 1.024 116 V CB -0.628 30.677 31.823 -0.862 0.000 0.648 116 V HN 0.191 nan 8.190 nan 0.000 0.447 117 S N -0.566 114.678 115.700 -0.761 0.000 2.374 117 S HA -0.316 4.155 4.470 0.001 0.000 0.227 117 S C 2.139 176.613 174.600 -0.210 0.000 1.037 117 S CA 2.368 60.212 58.200 -0.593 0.000 1.024 117 S CB -0.311 62.380 63.200 -0.848 0.000 0.861 117 S HN 0.633 nan 8.310 nan 0.000 0.456 118 K N 0.023 120.330 120.400 -0.155 0.000 2.057 118 K HA -0.038 4.283 4.320 0.001 0.000 0.207 118 K C 2.178 178.833 176.600 0.091 0.000 1.049 118 K CA 1.419 57.716 56.287 0.017 0.000 0.931 118 K CB -0.861 31.656 32.500 0.029 0.000 0.714 118 K HN 0.423 nan 8.250 nan 0.000 0.440 119 G N 1.251 110.069 108.800 0.030 0.000 2.418 119 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 119 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 119 G C 1.493 176.463 174.900 0.117 0.000 1.158 119 G CA 0.880 46.018 45.100 0.063 0.000 0.771 119 G HN 0.279 nan 8.290 nan 0.000 0.545 120 I N -0.336 120.288 120.570 0.090 0.000 2.353 120 I HA -0.124 4.047 4.170 0.001 0.000 0.248 120 I C 2.541 178.790 176.117 0.219 0.000 1.119 120 I CA 0.823 62.209 61.300 0.143 0.000 1.417 120 I CB -0.323 37.745 38.000 0.112 0.000 1.078 120 I HN 0.133 nan 8.210 nan 0.000 0.421 121 H N 1.720 120.825 119.070 0.058 0.000 2.265 121 H HA -0.183 4.373 4.556 0.001 0.000 0.295 121 H C 2.199 177.627 175.328 0.166 0.000 1.084 121 H CA 2.150 58.248 56.048 0.083 0.000 1.261 121 H CB -0.316 29.435 29.762 -0.018 0.000 1.360 121 H HN 0.233 nan 8.280 nan 0.000 0.487 122 I N -0.391 120.309 120.570 0.218 0.000 2.233 122 I HA -0.199 3.972 4.170 0.001 0.000 0.243 122 I C 2.545 178.797 176.117 0.225 0.000 1.093 122 I CA 1.388 62.755 61.300 0.111 0.000 1.380 122 I CB -0.202 37.818 38.000 0.033 0.000 1.067 122 I HN 0.117 nan 8.210 nan 0.000 0.413 123 S N 0.110 115.952 115.700 0.237 0.000 2.436 123 S HA 0.116 4.586 4.470 0.001 0.000 0.228 123 S C 1.768 176.514 174.600 0.242 0.000 1.014 123 S CA 0.994 59.344 58.200 0.251 0.000 0.950 123 S CB 0.132 63.450 63.200 0.196 0.000 0.784 123 S HN 0.529 nan 8.310 nan 0.000 0.504 124 A N -0.136 122.826 122.820 0.237 0.000 2.016 124 A HA 0.340 4.660 4.320 0.001 0.000 0.202 124 A C 1.697 179.414 177.584 0.221 0.000 1.632 124 A CA 0.028 52.175 52.037 0.183 0.000 0.891 124 A CB -0.951 18.152 19.000 0.172 0.000 1.103 124 A HN 0.382 nan 8.150 nan 0.000 0.547 125 Y N 2.312 122.706 120.300 0.158 0.000 2.242 125 Y HA -0.183 4.368 4.550 0.002 0.000 0.291 125 Y C 2.702 178.713 175.900 0.185 0.000 1.137 125 Y CA 2.086 60.270 58.100 0.139 0.000 1.181 125 Y CB -0.144 38.363 38.460 0.078 0.000 0.989 125 Y HN 0.395 nan 8.280 nan 0.000 0.527 126 S N -0.907 115.024 115.700 0.385 0.000 2.440 126 S HA -0.314 4.156 4.470 0.001 0.000 0.238 126 S C 1.903 176.627 174.600 0.206 0.000 1.010 126 S CA 1.274 59.654 58.200 0.300 0.000 0.972 126 S CB -1.304 62.109 63.200 0.355 0.000 0.774 126 S HN 0.668 nan 8.310 nan 0.000 0.501 127 Y N 2.300 122.552 120.300 -0.080 0.000 2.242 127 Y HA 0.089 4.640 4.550 0.001 0.000 0.291 127 Y C 2.579 178.377 175.900 -0.170 0.000 1.137 127 Y CA 0.772 58.681 58.100 -0.319 0.000 1.181 127 Y CB -0.848 37.335 38.460 -0.461 0.000 0.989 127 Y HN 0.370 nan 8.280 nan 0.000 0.527 128 A N -1.147 121.574 122.820 -0.164 0.000 1.897 128 A HA -0.109 4.211 4.320 0.001 0.000 0.215 128 A C 2.395 179.801 177.584 -0.296 0.000 1.181 128 A CA 1.633 53.513 52.037 -0.262 0.000 0.620 128 A CB -1.016 17.786 19.000 -0.330 0.000 0.821 128 A HN 0.434 nan 8.150 nan 0.000 0.443 129 S N -0.242 115.267 115.700 -0.319 0.000 2.370 129 S HA -0.186 4.285 4.470 0.001 0.000 0.226 129 S C 2.056 176.600 174.600 -0.094 0.000 1.033 129 S CA 1.777 59.884 58.200 -0.155 0.000 1.011 129 S CB -0.384 62.817 63.200 0.002 0.000 0.852 129 S HN 0.544 nan 8.310 nan 0.000 0.457 130 M N 0.762 120.307 119.600 -0.091 0.000 2.132 130 M HA -0.070 4.411 4.480 0.001 0.000 0.263 130 M C 2.508 178.706 176.300 -0.170 0.000 1.065 130 M CA 1.363 56.612 55.300 -0.085 0.000 1.122 130 M CB -0.606 31.985 32.600 -0.015 0.000 1.365 130 M HN 0.424 nan 8.290 nan 0.000 0.411 131 A N 0.122 122.780 122.820 -0.270 0.000 1.969 131 A HA -0.183 4.138 4.320 0.001 0.000 0.218 131 A C 2.138 179.595 177.584 -0.212 0.000 1.169 131 A CA 1.693 53.561 52.037 -0.281 0.000 0.635 131 A CB -0.572 18.222 19.000 -0.344 0.000 0.810 131 A HN 0.448 nan 8.150 nan 0.000 0.445 132 K N -0.137 120.166 120.400 -0.162 0.000 2.026 132 K HA -0.081 4.240 4.320 0.001 0.000 0.208 132 K C 2.148 178.693 176.600 -0.092 0.000 1.048 132 K CA 1.230 57.451 56.287 -0.110 0.000 0.929 132 K CB -0.341 32.114 32.500 -0.075 0.000 0.713 132 K HN 0.335 nan 8.250 nan 0.000 0.439 133 A N 0.970 123.744 122.820 -0.076 0.000 1.933 133 A HA -0.092 4.229 4.320 0.001 0.000 0.218 133 A C 1.993 179.531 177.584 -0.078 0.000 1.175 133 A CA 1.311 53.317 52.037 -0.051 0.000 0.628 133 A CB -0.300 18.684 19.000 -0.028 0.000 0.814 133 A HN 0.351 nan 8.150 nan 0.000 0.444 134 L N -1.520 119.630 121.223 -0.121 0.000 2.470 134 L HA 0.172 4.513 4.340 0.001 0.000 0.219 134 L C 2.202 178.954 176.870 -0.197 0.000 1.071 134 L CA -0.002 54.760 54.840 -0.130 0.000 0.850 134 L CB -0.207 41.783 42.059 -0.115 0.000 1.040 134 L HN 0.273 nan 8.230 nan 0.000 0.475 135 L N 0.714 121.746 121.223 -0.318 0.000 2.042 135 L HA -0.172 4.169 4.340 0.001 0.000 0.210 135 L C -0.280 176.253 176.870 -0.561 0.000 1.076 135 L CA 1.657 56.129 54.840 -0.613 0.000 0.749 135 L CB -1.461 40.005 42.059 -0.989 0.000 0.893 135 L HN 0.203 nan 8.230 nan 0.000 0.432 136 P HA -0.187 nan 4.420 nan 0.000 0.217 136 P C 1.025 178.328 177.300 0.005 0.000 1.148 136 P CA 1.461 64.560 63.100 -0.001 0.000 0.828 136 P CB -0.121 31.589 31.700 0.017 0.000 0.783 137 I N -6.389 114.150 120.570 -0.051 0.000 3.637 137 I HA 0.358 4.529 4.170 0.001 0.000 0.342 137 I C -0.005 176.091 176.117 -0.035 0.000 1.545 137 I CA -0.234 61.051 61.300 -0.024 0.000 1.126 137 I CB -0.450 37.536 38.000 -0.023 0.000 1.375 137 I HN -0.253 nan 8.210 nan 0.000 0.467 138 M N 1.196 120.769 119.600 -0.046 0.000 2.456 138 M HA 0.445 4.925 4.480 0.001 0.000 0.324 138 M C -0.534 175.782 176.300 0.026 0.000 1.124 138 M CA -0.595 54.686 55.300 -0.031 0.000 0.959 138 M CB 1.655 34.205 32.600 -0.084 0.000 1.692 138 M HN 0.098 nan 8.290 nan 0.000 0.444 139 N N 2.594 121.305 118.700 0.020 0.000 2.508 139 N HA 0.309 5.050 4.740 0.001 0.000 0.264 139 N C -2.474 173.061 175.510 0.041 0.000 1.216 139 N CA -1.173 51.895 53.050 0.030 0.000 0.943 139 N CB 0.030 38.525 38.487 0.013 0.000 1.113 139 N HN 0.266 nan 8.380 nan 0.000 0.447 140 P HA 0.019 nan 4.420 nan 0.000 0.267 140 P C 0.834 178.143 177.300 0.015 0.000 1.195 140 P CA 0.684 63.806 63.100 0.036 0.000 0.773 140 P CB 0.338 32.050 31.700 0.019 0.000 0.837 141 G N 0.623 109.428 108.800 0.008 0.000 2.179 141 G HA2 -0.185 3.776 3.960 0.001 0.000 0.260 141 G HA3 -0.185 3.776 3.960 0.001 0.000 0.260 141 G C 0.685 175.581 174.900 -0.006 0.000 0.977 141 G CA 0.016 45.109 45.100 -0.011 0.000 0.641 141 G HN 0.903 nan 8.290 nan 0.000 0.533 142 G N -0.718 108.086 108.800 0.007 0.000 2.653 142 G HA2 0.563 4.524 3.960 0.001 0.000 0.265 142 G HA3 0.563 4.524 3.960 0.001 0.000 0.265 142 G C 0.117 175.020 174.900 0.005 0.000 1.237 142 G CA 0.897 45.998 45.100 0.002 0.000 0.946 142 G HN 1.495 nan 8.290 nan 0.000 0.522 143 S N -0.982 114.720 115.700 0.004 0.000 2.652 143 S HA 0.454 4.925 4.470 0.001 0.000 0.273 143 S C -0.745 173.866 174.600 0.019 0.000 1.172 143 S CA -0.747 57.464 58.200 0.018 0.000 1.009 143 S CB 0.391 63.608 63.200 0.028 0.000 1.094 143 S HN 0.483 nan 8.310 nan 0.000 0.471 144 I N 4.183 124.769 120.570 0.026 0.000 2.392 144 I HA 0.621 4.792 4.170 0.001 0.000 0.295 144 I C -0.651 175.552 176.117 0.144 0.000 0.985 144 I CA -0.927 60.398 61.300 0.041 0.000 1.221 144 I CB 1.874 39.843 38.000 -0.051 0.000 1.366 144 I HN 0.322 nan 8.210 nan 0.000 0.467 145 V N 4.442 124.466 119.914 0.183 0.000 2.638 145 V HA 0.727 4.847 4.120 0.001 0.000 0.306 145 V C 0.263 176.538 176.094 0.300 0.000 1.052 145 V CA -0.487 61.932 62.300 0.198 0.000 0.885 145 V CB 1.687 33.579 31.823 0.116 0.000 0.999 145 V HN 0.933 nan 8.190 nan 0.000 0.424 146 G N 3.670 112.602 108.800 0.220 0.000 2.568 146 G HA2 0.741 4.702 3.960 0.001 0.000 0.313 146 G HA3 0.741 4.702 3.960 0.001 0.000 0.313 146 G C -1.027 173.906 174.900 0.055 0.000 1.227 146 G CA -0.857 44.343 45.100 0.167 0.000 0.979 146 G HN 0.380 nan 8.290 nan 0.000 0.486 147 M N 1.517 121.189 119.600 0.120 0.000 2.167 147 M HA 0.399 4.879 4.480 0.001 0.000 0.333 147 M C -1.228 175.102 176.300 0.050 0.000 1.030 147 M CA -1.131 54.221 55.300 0.088 0.000 0.963 147 M CB 1.213 33.892 32.600 0.132 0.000 1.589 147 M HN 0.531 nan 8.290 nan 0.000 0.431 148 D N 2.020 122.425 120.400 0.009 0.000 2.340 148 D HA 0.581 5.221 4.640 0.001 0.000 0.240 148 D C -1.879 174.484 176.300 0.105 0.000 1.001 148 D CA -0.235 53.763 54.000 -0.003 0.000 0.888 148 D CB 1.725 42.449 40.800 -0.128 0.000 1.310 148 D HN 0.354 nan 8.370 nan 0.000 0.474 149 F N 2.175 122.079 119.950 -0.077 0.000 2.553 149 F HA 0.231 4.759 4.527 0.001 0.000 0.335 149 F C -0.553 175.208 175.800 -0.064 0.000 1.148 149 F CA -1.194 56.750 58.000 -0.094 0.000 0.963 149 F CB 1.136 40.044 39.000 -0.153 0.000 1.217 149 F HN 0.155 nan 8.300 nan 0.000 0.441 150 D N 8.178 128.304 120.400 -0.457 0.000 2.554 150 D HA 0.007 4.648 4.640 0.001 0.000 0.251 150 D C -1.955 174.164 176.300 -0.301 0.000 1.213 150 D CA -0.733 53.103 54.000 -0.273 0.000 0.900 150 D CB 0.907 41.602 40.800 -0.175 0.000 1.135 150 D HN 0.316 nan 8.370 nan 0.000 0.522 151 P HA 0.065 nan 4.420 nan 0.000 0.269 151 P C 0.571 177.831 177.300 -0.068 0.000 1.478 151 P CA -0.120 62.928 63.100 -0.087 0.000 1.045 151 P CB 0.115 31.805 31.700 -0.016 0.000 1.512 152 S N -0.582 115.072 115.700 -0.076 0.000 2.481 152 S HA 0.037 4.508 4.470 0.001 0.000 0.231 152 S C 0.991 175.548 174.600 -0.071 0.000 0.996 152 S CA 0.154 58.320 58.200 -0.056 0.000 0.942 152 S CB -0.366 62.808 63.200 -0.044 0.000 0.768 152 S HN 0.124 nan 8.310 nan 0.000 0.520 153 R N 0.243 120.687 120.500 -0.093 0.000 2.750 153 R HA 0.726 5.067 4.340 0.001 0.000 0.281 153 R C -0.680 175.566 176.300 -0.090 0.000 0.972 153 R CA -0.403 55.642 56.100 -0.092 0.000 0.912 153 R CB 1.911 32.149 30.300 -0.103 0.000 1.187 153 R HN 0.256 nan 8.270 nan 0.000 0.464 154 A N 3.474 126.237 122.820 -0.094 0.000 2.332 154 A HA 0.594 4.914 4.320 0.001 0.000 0.258 154 A C 0.081 177.633 177.584 -0.053 0.000 1.087 154 A CA -0.204 51.772 52.037 -0.102 0.000 0.802 154 A CB 0.394 19.289 19.000 -0.175 0.000 1.042 154 A HN 0.762 nan 8.150 nan 0.000 0.489 155 M N 0.030 119.630 119.600 0.000 0.000 2.569 155 M HA 0.589 5.070 4.480 0.001 0.000 0.279 155 M C -2.990 173.377 176.300 0.111 0.000 1.253 155 M CA -2.023 53.333 55.300 0.094 0.000 0.867 155 M CB 1.291 34.021 32.600 0.216 0.000 1.727 155 M HN 0.264 nan 8.290 nan 0.000 0.467 156 P HA 0.300 nan 4.420 nan 0.000 0.269 156 P C 0.493 177.839 177.300 0.078 0.000 1.209 156 P CA 0.992 64.129 63.100 0.061 0.000 0.776 156 P CB 0.829 32.558 31.700 0.049 0.000 0.876 157 A N 1.353 124.173 122.820 0.001 0.000 3.275 157 A HA -0.345 3.976 4.320 0.001 0.000 0.241 157 A C 1.603 179.131 177.584 -0.093 0.000 0.607 157 A CA 1.855 53.839 52.037 -0.089 0.000 1.181 157 A CB -3.032 15.836 19.000 -0.220 0.000 1.304 157 A HN 0.549 nan 8.150 nan 0.000 0.682 158 Y N 0.246 120.581 120.300 0.057 0.000 2.439 158 Y HA -0.079 4.472 4.550 0.002 0.000 0.292 158 Y C 1.833 177.788 175.900 0.092 0.000 1.130 158 Y CA 1.022 59.169 58.100 0.078 0.000 1.254 158 Y CB -0.151 38.394 38.460 0.141 0.000 1.000 158 Y HN 0.657 nan 8.280 nan 0.000 0.554 159 N N -1.118 117.701 118.700 0.199 0.000 1.238 159 N HA -0.359 4.382 4.740 0.001 0.000 0.139 159 N C 0.781 176.387 175.510 0.160 0.000 0.512 159 N CA 2.237 55.380 53.050 0.156 0.000 1.011 159 N CB -1.525 37.111 38.487 0.248 0.000 1.386 159 N HN 0.477 nan 8.380 nan 0.000 0.471 160 W N 0.224 121.694 121.300 0.283 0.000 2.584 160 W HA 0.179 4.840 4.660 0.002 0.000 0.264 160 W C 2.532 179.143 176.519 0.152 0.000 1.264 160 W CA 0.494 57.958 57.345 0.199 0.000 1.306 160 W CB -0.286 29.193 29.460 0.032 0.000 1.110 160 W HN 0.373 nan 8.180 nan 0.000 0.606 161 M N 0.352 120.144 119.600 0.321 0.000 2.159 161 M HA -0.162 4.318 4.480 0.001 0.000 0.263 161 M C 1.908 178.354 176.300 0.243 0.000 1.063 161 M CA 2.051 57.501 55.300 0.250 0.000 1.110 161 M CB -1.080 31.656 32.600 0.226 0.000 1.374 161 M HN -0.208 nan 8.290 nan 0.000 0.411 162 T N -0.114 114.586 114.554 0.243 0.000 2.684 162 T HA -0.138 4.212 4.350 0.001 0.000 0.267 162 T C 1.847 176.631 174.700 0.139 0.000 1.036 162 T CA 1.891 64.090 62.100 0.165 0.000 1.148 162 T CB -0.628 68.308 68.868 0.114 0.000 0.863 162 T HN 0.273 nan 8.240 nan 0.000 0.436 163 V N 1.770 121.789 119.914 0.174 0.000 2.295 163 V HA -0.194 3.926 4.120 0.001 0.000 0.246 163 V C 2.908 179.139 176.094 0.228 0.000 1.049 163 V CA 1.704 64.131 62.300 0.211 0.000 1.024 163 V CB -1.303 30.715 31.823 0.324 0.000 0.648 163 V HN 0.546 nan 8.190 nan 0.000 0.447 164 A N -0.195 122.775 122.820 0.250 0.000 1.908 164 A HA -0.229 4.092 4.320 0.001 0.000 0.218 164 A C 2.279 179.953 177.584 0.150 0.000 1.181 164 A CA 1.807 53.966 52.037 0.203 0.000 0.627 164 A CB -0.428 18.691 19.000 0.199 0.000 0.818 164 A HN 0.433 nan 8.150 nan 0.000 0.445 165 K N 0.346 120.828 120.400 0.136 0.000 2.057 165 K HA -0.058 4.262 4.320 0.001 0.000 0.207 165 K C 2.265 178.898 176.600 0.055 0.000 1.049 165 K CA 1.492 57.832 56.287 0.089 0.000 0.931 165 K CB -0.845 31.716 32.500 0.101 0.000 0.714 165 K HN 0.477 nan 8.250 nan 0.000 0.440 166 S N 1.385 117.127 115.700 0.070 0.000 2.370 166 S HA -0.161 4.310 4.470 0.001 0.000 0.226 166 S C 2.153 176.797 174.600 0.074 0.000 1.033 166 S CA 1.344 59.580 58.200 0.059 0.000 1.011 166 S CB -0.287 62.954 63.200 0.069 0.000 0.852 166 S HN 0.462 nan 8.310 nan 0.000 0.457 167 A N 1.638 124.521 122.820 0.105 0.000 1.902 167 A HA 0.001 4.321 4.320 0.001 0.000 0.217 167 A C 2.084 179.718 177.584 0.084 0.000 1.181 167 A CA 1.095 53.201 52.037 0.115 0.000 0.623 167 A CB -0.753 18.335 19.000 0.147 0.000 0.818 167 A HN 0.456 nan 8.150 nan 0.000 0.443 168 L N -0.282 120.971 121.223 0.049 0.000 2.012 168 L HA -0.216 4.124 4.340 0.001 0.000 0.210 168 L C 2.424 179.236 176.870 -0.095 0.000 1.073 168 L CA 2.327 57.147 54.840 -0.034 0.000 0.748 168 L CB -0.646 41.377 42.059 -0.060 0.000 0.891 168 L HN 0.541 nan 8.230 nan 0.000 0.431 169 E N -0.815 119.348 120.200 -0.063 0.000 2.085 169 E HA -0.234 4.117 4.350 0.001 0.000 0.194 169 E C 2.239 178.832 176.600 -0.012 0.000 0.994 169 E CA 1.499 57.856 56.400 -0.071 0.000 0.801 169 E CB -0.036 29.638 29.700 -0.044 0.000 0.743 169 E HN 0.403 nan 8.360 nan 0.000 0.453 170 S N 0.036 115.769 115.700 0.055 0.000 2.355 170 S HA -0.122 4.348 4.470 0.001 0.000 0.222 170 S C 2.149 176.900 174.600 0.252 0.000 1.031 170 S CA 0.825 59.115 58.200 0.149 0.000 0.993 170 S CB -0.089 63.220 63.200 0.181 0.000 0.859 170 S HN 0.056 nan 8.310 nan 0.000 0.453 171 V N 2.665 122.689 119.914 0.183 0.000 2.282 171 V HA -0.219 3.902 4.120 0.001 0.000 0.249 171 V C 2.366 178.589 176.094 0.214 0.000 1.057 171 V CA 2.274 64.698 62.300 0.208 0.000 1.032 171 V CB -1.126 30.775 31.823 0.131 0.000 0.645 171 V HN 0.613 nan 8.190 nan 0.000 0.447 172 N N 0.318 119.050 118.700 0.052 0.000 2.149 172 N HA -0.199 4.541 4.740 0.001 0.000 0.188 172 N C 1.927 177.477 175.510 0.067 0.000 1.019 172 N CA 1.592 54.656 53.050 0.023 0.000 0.857 172 N CB -0.225 38.118 38.487 -0.240 0.000 0.997 172 N HN 0.418 nan 8.380 nan 0.000 0.426 173 R N -1.298 119.210 120.500 0.014 0.000 2.115 173 R HA -0.053 4.287 4.340 0.001 0.000 0.230 173 R C 1.655 177.853 176.300 -0.170 0.000 1.111 173 R CA 1.284 57.323 56.100 -0.103 0.000 0.976 173 R CB -0.344 29.835 30.300 -0.202 0.000 0.870 173 R HN 0.308 nan 8.270 nan 0.000 0.445 174 F N -0.287 119.685 119.950 0.037 0.000 2.206 174 F HA -0.114 4.414 4.527 0.001 0.000 0.298 174 F C 2.304 178.130 175.800 0.044 0.000 1.090 174 F CA 0.730 58.753 58.000 0.038 0.000 1.323 174 F CB -0.333 38.688 39.000 0.035 0.000 1.028 174 F HN -0.237 nan 8.300 nan 0.000 0.492 175 V N -0.050 120.002 119.914 0.229 0.000 2.427 175 V HA -0.294 3.827 4.120 0.001 0.000 0.248 175 V C 2.592 178.749 176.094 0.105 0.000 1.051 175 V CA 1.631 64.020 62.300 0.150 0.000 1.048 175 V CB -1.295 30.640 31.823 0.185 0.000 0.666 175 V HN 0.348 nan 8.190 nan 0.000 0.456 176 A N 0.199 123.074 122.820 0.093 0.000 1.917 176 A HA -0.286 4.035 4.320 0.001 0.000 0.219 176 A C 2.370 179.982 177.584 0.046 0.000 1.182 176 A CA 2.164 54.233 52.037 0.053 0.000 0.633 176 A CB -0.534 18.476 19.000 0.018 0.000 0.819 176 A HN 0.531 nan 8.150 nan 0.000 0.448 177 R N -0.691 119.831 120.500 0.038 0.000 2.083 177 R HA -0.128 4.213 4.340 0.001 0.000 0.237 177 R C 2.106 178.456 176.300 0.084 0.000 1.137 177 R CA 1.452 57.579 56.100 0.045 0.000 0.951 177 R CB -0.319 30.012 30.300 0.051 0.000 0.851 177 R HN 0.507 nan 8.270 nan 0.000 0.434 178 E N 0.559 120.826 120.200 0.112 0.000 2.072 178 E HA -0.103 4.247 4.350 0.001 0.000 0.191 178 E C 1.999 178.720 176.600 0.201 0.000 0.985 178 E CA 1.297 57.783 56.400 0.144 0.000 0.801 178 E CB -0.282 29.489 29.700 0.119 0.000 0.750 178 E HN 0.337 nan 8.360 nan 0.000 0.452 179 A N 1.150 124.048 122.820 0.129 0.000 1.969 179 A HA -0.048 4.272 4.320 0.001 0.000 0.218 179 A C 2.468 180.160 177.584 0.180 0.000 1.169 179 A CA 1.725 53.835 52.037 0.121 0.000 0.635 179 A CB -1.024 17.997 19.000 0.034 0.000 0.810 179 A HN 0.325 nan 8.150 nan 0.000 0.445 180 G N 0.100 108.971 108.800 0.118 0.000 2.450 180 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 180 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 180 G C 1.576 176.519 174.900 0.072 0.000 1.130 180 G CA 1.121 46.269 45.100 0.080 0.000 0.760 180 G HN 0.625 nan 8.290 nan 0.000 0.557 181 K N -0.642 119.806 120.400 0.079 0.000 2.209 181 K HA -0.063 4.258 4.320 0.001 0.000 0.204 181 K C 1.536 178.038 176.600 -0.164 0.000 1.048 181 K CA 0.898 57.153 56.287 -0.053 0.000 0.940 181 K CB -0.194 32.239 32.500 -0.111 0.000 0.729 181 K HN 0.512 nan 8.250 nan 0.000 0.451 182 Y N -0.000 120.296 120.300 -0.006 0.000 2.461 182 Y HA 0.159 4.710 4.550 0.001 0.000 0.277 182 Y C 1.336 177.229 175.900 -0.011 0.000 1.182 182 Y CA 0.112 58.207 58.100 -0.009 0.000 1.276 182 Y CB 0.551 39.005 38.460 -0.011 0.000 1.087 182 Y HN 0.186 nan 8.280 nan 0.000 0.519 183 G N 0.651 109.512 108.800 0.101 0.000 2.179 183 G HA2 -0.272 3.688 3.960 0.001 0.000 0.257 183 G HA3 -0.272 3.688 3.960 0.001 0.000 0.257 183 G C -0.271 174.668 174.900 0.064 0.000 1.010 183 G CA 0.361 45.497 45.100 0.060 0.000 0.736 183 G HN 0.162 nan 8.290 nan 0.000 0.513 184 V N 0.099 120.069 119.914 0.092 0.000 2.483 184 V HA 0.588 4.709 4.120 0.001 0.000 0.295 184 V C 0.835 176.954 176.094 0.043 0.000 1.035 184 V CA -0.906 61.428 62.300 0.056 0.000 0.896 184 V CB 1.609 33.453 31.823 0.036 0.000 0.986 184 V HN 0.411 nan 8.190 nan 0.000 0.447 185 R N 2.007 122.524 120.500 0.029 0.000 2.500 185 R HA 0.645 4.986 4.340 0.001 0.000 0.275 185 R C -0.173 176.153 176.300 0.044 0.000 1.051 185 R CA -0.094 56.026 56.100 0.033 0.000 1.088 185 R CB 1.364 31.681 30.300 0.027 0.000 1.063 185 R HN 0.711 nan 8.270 nan 0.000 0.511 186 S N 1.604 117.340 115.700 0.061 0.000 2.571 186 S HA 0.538 5.009 4.470 0.001 0.000 0.284 186 S C -1.383 173.273 174.600 0.095 0.000 1.128 186 S CA -0.776 57.495 58.200 0.118 0.000 0.970 186 S CB 0.610 63.904 63.200 0.157 0.000 1.039 186 S HN 0.622 nan 8.310 nan 0.000 0.485 187 N N 2.455 121.215 118.700 0.100 0.000 2.598 187 N HA 0.441 5.181 4.740 0.001 0.000 0.263 187 N C -2.067 173.420 175.510 -0.040 0.000 1.254 187 N CA -0.623 52.431 53.050 0.007 0.000 0.863 187 N CB 1.345 39.837 38.487 0.007 0.000 1.586 187 N HN 0.389 nan 8.380 nan 0.000 0.491 188 L N 1.024 122.168 121.223 -0.130 0.000 2.331 188 L HA 0.540 4.880 4.340 0.001 0.000 0.275 188 L C -0.207 176.570 176.870 -0.154 0.000 1.022 188 L CA -0.903 53.833 54.840 -0.173 0.000 0.812 188 L CB 1.680 43.587 42.059 -0.254 0.000 1.257 188 L HN 0.293 nan 8.230 nan 0.000 0.435 189 V N 2.515 122.366 119.914 -0.103 0.000 2.350 189 V HA 0.560 4.681 4.120 0.001 0.000 0.276 189 V C 0.385 176.403 176.094 -0.127 0.000 1.028 189 V CA -0.913 61.327 62.300 -0.100 0.000 0.860 189 V CB 1.169 32.992 31.823 -0.001 0.000 0.990 189 V HN 0.856 nan 8.190 nan 0.000 0.453 190 A N 4.941 127.600 122.820 -0.269 0.000 2.437 190 A HA 0.733 5.054 4.320 0.001 0.000 0.303 190 A C 0.612 178.176 177.584 -0.034 0.000 1.324 190 A CA 0.024 51.929 52.037 -0.220 0.000 0.983 190 A CB -0.035 18.660 19.000 -0.508 0.000 1.142 190 A HN 1.137 nan 8.150 nan 0.000 0.541 191 A N 2.630 125.489 122.820 0.064 0.000 2.293 191 A HA 0.725 5.046 4.320 0.001 0.000 0.302 191 A C 0.906 178.482 177.584 -0.013 0.000 1.119 191 A CA 0.100 52.194 52.037 0.096 0.000 0.823 191 A CB 0.331 19.435 19.000 0.173 0.000 1.097 191 A HN 1.392 nan 8.150 nan 0.000 0.491 192 G N 0.089 108.600 108.800 -0.481 0.000 2.651 192 G HA2 0.481 4.441 3.960 0.001 0.000 0.260 192 G HA3 0.481 4.441 3.960 0.001 0.000 0.260 192 G C -2.737 171.835 174.900 -0.547 0.000 1.216 192 G CA -1.145 43.126 45.100 -1.382 0.000 0.913 192 G HN 0.518 nan 8.290 nan 0.000 0.535 193 P HA 0.178 nan 4.420 nan 0.000 0.267 193 P C -0.490 176.891 177.300 0.135 0.000 1.209 193 P CA 0.078 63.010 63.100 -0.280 0.000 0.763 193 P CB 0.687 32.236 31.700 -0.251 0.000 0.816 194 I N 3.717 124.314 120.570 0.045 0.000 2.509 194 I HA 0.258 4.429 4.170 0.001 0.000 0.293 194 I C 0.809 176.928 176.117 0.004 0.000 1.020 194 I CA -0.965 60.374 61.300 0.065 0.000 1.088 194 I CB 1.835 39.874 38.000 0.064 0.000 1.267 194 I HN 0.148 nan 8.210 nan 0.000 0.430 195 R N 3.450 123.942 120.500 -0.014 0.000 3.206 195 R HA 0.147 4.488 4.340 0.001 0.000 0.209 195 R C 0.109 176.402 176.300 -0.011 0.000 1.632 195 R CA 0.018 56.108 56.100 -0.017 0.000 1.234 195 R CB -0.595 29.690 30.300 -0.025 0.000 1.270 195 R HN 0.552 nan 8.270 nan 0.000 0.665 196 T N 0.816 115.370 114.554 -0.001 0.000 2.847 196 T HA 0.194 4.545 4.350 0.001 0.000 0.279 196 T C 1.957 176.663 174.700 0.009 0.000 0.984 196 T CA -0.608 61.502 62.100 0.016 0.000 0.988 196 T CB 0.944 69.826 68.868 0.023 0.000 1.040 196 T HN 0.420 nan 8.240 nan 0.000 0.528 197 L N 1.649 122.881 121.223 0.015 0.000 1.989 197 L HA -0.146 4.195 4.340 0.001 0.000 0.211 197 L C 2.779 179.655 176.870 0.010 0.000 1.071 197 L CA 2.058 56.903 54.840 0.008 0.000 0.749 197 L CB -0.854 41.210 42.059 0.009 0.000 0.890 197 L HN 0.884 nan 8.230 nan 0.000 0.431 198 A N -0.539 122.294 122.820 0.021 0.000 1.884 198 A HA -0.321 4.000 4.320 0.001 0.000 0.219 198 A C 2.244 179.824 177.584 -0.006 0.000 1.197 198 A CA 2.242 54.291 52.037 0.020 0.000 0.637 198 A CB -0.605 18.420 19.000 0.042 0.000 0.827 198 A HN 0.426 nan 8.150 nan 0.000 0.450 199 M N -0.247 119.345 119.600 -0.013 0.000 2.080 199 M HA -0.137 4.343 4.480 0.001 0.000 0.260 199 M C 2.443 178.727 176.300 -0.027 0.000 1.068 199 M CA 2.034 57.315 55.300 -0.032 0.000 1.109 199 M CB -1.204 31.378 32.600 -0.030 0.000 1.342 199 M HN 0.496 nan 8.290 nan 0.000 0.405 200 S N 0.718 116.409 115.700 -0.015 0.000 2.370 200 S HA -0.147 4.324 4.470 0.001 0.000 0.226 200 S C 2.021 176.612 174.600 -0.014 0.000 1.033 200 S CA 1.403 59.596 58.200 -0.013 0.000 1.011 200 S CB -0.491 62.704 63.200 -0.009 0.000 0.852 200 S HN 0.595 nan 8.310 nan 0.000 0.457 201 A N 1.497 124.310 122.820 -0.011 0.000 1.873 201 A HA -0.158 4.162 4.320 0.001 0.000 0.218 201 A C 2.103 179.675 177.584 -0.020 0.000 1.193 201 A CA 1.722 53.753 52.037 -0.011 0.000 0.629 201 A CB -0.862 18.137 19.000 -0.002 0.000 0.826 201 A HN 0.495 nan 8.150 nan 0.000 0.447 202 I N -0.706 119.842 120.570 -0.035 0.000 2.179 202 I HA -0.207 3.964 4.170 0.001 0.000 0.242 202 I C 2.350 178.436 176.117 -0.052 0.000 1.088 202 I CA 1.084 62.349 61.300 -0.058 0.000 1.357 202 I CB -0.337 37.602 38.000 -0.102 0.000 1.051 202 I HN 0.158 nan 8.210 nan 0.000 0.409 203 V N 0.930 120.819 119.914 -0.042 0.000 2.392 203 V HA -0.249 3.871 4.120 0.001 0.000 0.249 203 V C 2.226 178.311 176.094 -0.016 0.000 1.059 203 V CA 2.193 64.478 62.300 -0.025 0.000 1.051 203 V CB -1.141 30.674 31.823 -0.012 0.000 0.658 203 V HN 0.617 nan 8.190 nan 0.000 0.455 204 G N -1.639 107.153 108.800 -0.014 0.000 3.088 204 G HA2 0.386 4.347 3.960 0.001 0.000 0.212 204 G HA3 0.386 4.347 3.960 0.001 0.000 0.212 204 G C 1.068 175.962 174.900 -0.010 0.000 1.173 204 G CA 0.633 45.728 45.100 -0.009 0.000 0.779 204 G HN 0.972 nan 8.290 nan 0.000 0.540 205 G N -1.314 107.477 108.800 -0.015 0.000 2.168 205 G HA2 0.036 3.996 3.960 0.001 0.000 0.197 205 G HA3 0.036 3.996 3.960 0.001 0.000 0.197 205 G C 1.194 176.086 174.900 -0.013 0.000 0.997 205 G CA 0.645 45.737 45.100 -0.014 0.000 0.658 205 G HN 1.007 nan 8.290 nan 0.000 0.513 206 A N -0.681 122.130 122.820 -0.015 0.000 2.070 206 A HA 0.428 4.749 4.320 0.001 0.000 0.220 206 A C 1.806 179.384 177.584 -0.011 0.000 1.159 206 A CA 1.813 53.845 52.037 -0.009 0.000 0.656 206 A CB -0.090 18.907 19.000 -0.006 0.000 0.800 206 A HN 0.900 nan 8.150 nan 0.000 0.453 207 L N -1.096 120.113 121.223 -0.023 0.000 2.965 207 L HA 0.453 4.794 4.340 0.001 0.000 0.254 207 L C 0.707 177.566 176.870 -0.019 0.000 1.220 207 L CA 0.908 55.734 54.840 -0.024 0.000 1.023 207 L CB -0.043 41.989 42.059 -0.045 0.000 1.355 207 L HN 0.551 nan 8.230 nan 0.000 0.545 208 G N -0.405 108.387 108.800 -0.013 0.000 2.674 208 G HA2 -0.131 3.830 3.960 0.001 0.000 0.686 208 G HA3 -0.131 3.830 3.960 0.001 0.000 0.686 208 G C 0.282 175.175 174.900 -0.012 0.000 1.195 208 G CA -0.084 45.011 45.100 -0.008 0.000 0.776 208 G HN 0.089 nan 8.290 nan 0.000 0.654 209 E N 0.365 120.562 120.200 -0.006 0.000 2.072 209 E HA -0.057 4.293 4.350 0.001 0.000 0.190 209 E C 2.041 178.637 176.600 -0.006 0.000 0.982 209 E CA 2.144 58.541 56.400 -0.005 0.000 0.803 209 E CB -0.004 29.696 29.700 -0.000 0.000 0.755 209 E HN 0.528 nan 8.360 nan 0.000 0.453 210 E N -0.048 120.150 120.200 -0.005 0.000 2.152 210 E HA 0.037 4.388 4.350 0.001 0.000 0.192 210 E C 1.789 178.382 176.600 -0.012 0.000 0.983 210 E CA 1.222 57.620 56.400 -0.004 0.000 0.818 210 E CB -0.505 29.195 29.700 -0.000 0.000 0.758 210 E HN 0.320 nan 8.360 nan 0.000 0.467 211 A N 0.073 122.879 122.820 -0.023 0.000 1.877 211 A HA -0.066 4.255 4.320 0.001 0.000 0.216 211 A C 2.445 179.995 177.584 -0.056 0.000 1.186 211 A CA 1.866 53.875 52.037 -0.047 0.000 0.620 211 A CB -1.256 17.707 19.000 -0.061 0.000 0.822 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 G N -0.549 108.226 108.800 -0.042 0.000 2.421 212 G HA2 0.006 3.966 3.960 0.001 0.000 0.216 212 G HA3 0.006 3.966 3.960 0.001 0.000 0.216 212 G C 1.771 176.662 174.900 -0.016 0.000 1.171 212 G CA 1.496 46.574 45.100 -0.036 0.000 0.775 212 G HN 0.821 nan 8.290 nan 0.000 0.543 213 A N 0.567 123.384 122.820 -0.006 0.000 1.908 213 A HA -0.147 4.173 4.320 0.001 0.000 0.218 213 A C 2.349 179.945 177.584 0.019 0.000 1.181 213 A CA 2.069 54.111 52.037 0.009 0.000 0.627 213 A CB -0.448 18.558 19.000 0.009 0.000 0.818 213 A HN 0.489 nan 8.150 nan 0.000 0.445 214 Q N -0.971 118.837 119.800 0.013 0.000 2.172 214 Q HA -0.044 4.296 4.340 0.001 0.000 0.200 214 Q C 1.802 177.840 176.000 0.064 0.000 0.964 214 Q CA 0.980 56.804 55.803 0.034 0.000 0.855 214 Q CB -0.158 28.593 28.738 0.023 0.000 0.918 214 Q HN 0.569 nan 8.270 nan 0.000 0.444 215 I N 0.634 121.220 120.570 0.027 0.000 2.500 215 I HA -0.177 3.994 4.170 0.001 0.000 0.252 215 I C 2.245 178.413 176.117 0.086 0.000 1.142 215 I CA 1.266 62.594 61.300 0.046 0.000 1.451 215 I CB -0.862 37.090 38.000 -0.081 0.000 1.093 215 I HN 0.297 nan 8.210 nan 0.000 0.430 216 Q N 0.603 120.438 119.800 0.059 0.000 2.083 216 Q HA -0.120 4.220 4.340 0.001 0.000 0.198 216 Q C 2.423 178.481 176.000 0.098 0.000 0.969 216 Q CA 1.167 57.011 55.803 0.069 0.000 0.838 216 Q CB 0.099 28.863 28.738 0.044 0.000 0.900 216 Q HN 0.411 nan 8.270 nan 0.000 0.436 217 L N 0.471 121.749 121.223 0.092 0.000 2.046 217 L HA -0.215 4.125 4.340 0.001 0.000 0.208 217 L C 2.441 179.402 176.870 0.151 0.000 1.077 217 L CA 0.566 55.467 54.840 0.103 0.000 0.747 217 L CB -0.501 41.605 42.059 0.078 0.000 0.896 217 L HN 0.392 nan 8.230 nan 0.000 0.432 218 L N 0.333 121.670 121.223 0.190 0.000 2.012 218 L HA -0.252 4.088 4.340 0.001 0.000 0.210 218 L C 2.402 179.484 176.870 0.354 0.000 1.073 218 L CA 2.073 57.090 54.840 0.296 0.000 0.748 218 L CB -0.694 41.586 42.059 0.369 0.000 0.891 218 L HN 0.383 nan 8.230 nan 0.000 0.431 219 E N -0.303 120.059 120.200 0.269 0.000 2.051 219 E HA -0.249 4.101 4.350 0.001 0.000 0.192 219 E C 1.940 178.722 176.600 0.304 0.000 0.991 219 E CA 1.562 58.124 56.400 0.271 0.000 0.799 219 E CB -0.045 29.763 29.700 0.180 0.000 0.748 219 E HN 0.596 nan 8.360 nan 0.000 0.449 220 E N 0.056 120.387 120.200 0.217 0.000 2.110 220 E HA -0.127 4.224 4.350 0.001 0.000 0.193 220 E C 2.173 178.891 176.600 0.198 0.000 0.988 220 E CA 0.943 57.455 56.400 0.186 0.000 0.804 220 E CB -0.192 29.582 29.700 0.124 0.000 0.745 220 E HN 0.320 nan 8.360 nan 0.000 0.458 221 G N 0.813 109.728 108.800 0.193 0.000 2.422 221 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 221 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 221 G C 1.109 176.102 174.900 0.155 0.000 1.140 221 G CA 0.221 45.403 45.100 0.137 0.000 0.775 221 G HN 0.258 nan 8.290 nan 0.000 0.545 222 W N 1.553 122.892 121.300 0.065 0.000 2.333 222 W HA -0.126 4.534 4.660 0.001 0.000 0.316 222 W C 2.072 178.653 176.519 0.103 0.000 1.215 222 W CA 1.963 59.330 57.345 0.038 0.000 1.278 222 W CB -0.417 29.054 29.460 0.017 0.000 1.154 222 W HN 0.378 nan 8.180 nan 0.000 0.486 223 D N -0.351 120.348 120.400 0.499 0.000 2.144 223 D HA -0.211 4.429 4.640 0.001 0.000 0.200 223 D C 2.098 178.530 176.300 0.220 0.000 0.978 223 D CA 1.735 55.978 54.000 0.405 0.000 0.833 223 D CB -0.296 40.711 40.800 0.345 0.000 0.961 223 D HN 0.212 nan 8.370 nan 0.000 0.470 224 Q N -0.495 119.400 119.800 0.158 0.000 2.061 224 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 224 Q C 2.344 178.370 176.000 0.042 0.000 0.984 224 Q CA 1.914 57.768 55.803 0.085 0.000 0.846 224 Q CB -0.168 28.608 28.738 0.063 0.000 0.902 224 Q HN 0.453 nan 8.270 nan 0.000 0.421 225 R N 0.056 120.558 120.500 0.002 0.000 2.210 225 R HA 0.292 4.632 4.340 0.001 0.000 0.203 225 R C 0.500 176.759 176.300 -0.068 0.000 1.010 225 R CA 0.475 56.536 56.100 -0.065 0.000 1.008 225 R CB -0.012 30.202 30.300 -0.142 0.000 0.923 225 R HN -0.028 nan 8.270 nan 0.000 0.469 226 A N 3.314 126.127 122.820 -0.012 0.000 2.540 226 A HA 0.135 4.456 4.320 0.001 0.000 0.264 226 A C -1.662 175.960 177.584 0.064 0.000 1.080 226 A CA -1.083 50.988 52.037 0.057 0.000 0.776 226 A CB 0.127 19.278 19.000 0.251 0.000 1.011 226 A HN 0.189 nan 8.150 nan 0.000 0.514 227 P HA -0.155 nan 4.420 nan 0.000 0.221 227 P C 0.873 178.207 177.300 0.057 0.000 1.145 227 P CA 1.242 64.357 63.100 0.025 0.000 0.795 227 P CB -0.051 31.649 31.700 0.000 0.000 0.775 228 I N -6.338 114.290 120.570 0.095 0.000 3.976 228 I HA 0.491 4.661 4.170 0.001 0.000 0.337 228 I C 0.662 176.863 176.117 0.140 0.000 1.359 228 I CA -0.314 61.049 61.300 0.106 0.000 1.098 228 I CB -0.338 37.728 38.000 0.110 0.000 1.027 228 I HN -0.086 nan 8.210 nan 0.000 0.394 229 G N 1.391 110.296 108.800 0.173 0.000 2.814 229 G HA2 -0.264 3.696 3.960 0.001 0.000 0.677 229 G HA3 -0.264 3.696 3.960 0.001 0.000 0.677 229 G C -1.301 173.825 174.900 0.377 0.000 1.429 229 G CA -0.190 45.041 45.100 0.218 0.000 0.868 229 G HN 0.526 nan 8.290 nan 0.000 0.553 230 W N 2.063 123.451 121.300 0.147 0.000 3.042 230 W HA 0.555 5.216 4.660 0.000 0.000 0.337 230 W C -1.014 175.560 176.519 0.091 0.000 1.086 230 W CA -0.907 56.535 57.345 0.162 0.000 1.236 230 W CB 2.031 31.678 29.460 0.311 0.000 1.381 230 W HN 0.669 nan 8.180 nan 0.000 0.472 231 N N 6.130 124.389 118.700 -0.736 0.000 2.609 231 N HA 0.107 4.848 4.740 0.001 0.000 0.234 231 N C 1.185 176.178 175.510 -0.861 0.000 1.001 231 N CA -0.323 52.377 53.050 -0.583 0.000 0.926 231 N CB 0.760 39.031 38.487 -0.360 0.000 1.130 231 N HN 0.566 nan 8.380 nan 0.000 0.510 232 M N 1.264 120.522 119.600 -0.570 0.000 2.446 232 M HA -0.040 4.440 4.480 0.001 0.000 0.263 232 M C 0.443 176.620 176.300 -0.206 0.000 1.066 232 M CA 1.392 56.528 55.300 -0.272 0.000 1.087 232 M CB -0.085 32.522 32.600 0.011 0.000 1.406 232 M HN 0.164 nan 8.290 nan 0.000 0.459 233 K N 0.308 120.577 120.400 -0.219 0.000 2.379 233 K HA 0.061 4.382 4.320 0.001 0.000 0.194 233 K C -0.267 176.211 176.600 -0.204 0.000 1.031 233 K CA 0.196 56.389 56.287 -0.158 0.000 1.037 233 K CB 0.238 32.672 32.500 -0.111 0.000 0.824 233 K HN 0.272 nan 8.250 nan 0.000 0.516 234 D N 0.026 120.252 120.400 -0.290 0.000 2.453 234 D HA 0.232 4.872 4.640 0.001 0.000 0.238 234 D C 0.145 176.241 176.300 -0.339 0.000 1.088 234 D CA -0.351 53.470 54.000 -0.298 0.000 0.854 234 D CB 1.506 42.144 40.800 -0.269 0.000 1.076 234 D HN 0.053 nan 8.370 nan 0.000 0.533 235 A N 2.792 125.397 122.820 -0.357 0.000 2.206 235 A HA -0.022 4.299 4.320 0.001 0.000 0.211 235 A C 1.926 179.416 177.584 -0.156 0.000 1.158 235 A CA 0.834 52.713 52.037 -0.263 0.000 0.761 235 A CB -0.265 18.542 19.000 -0.323 0.000 0.801 235 A HN 0.582 nan 8.150 nan 0.000 0.473 236 T N 1.381 115.834 114.554 -0.169 0.000 2.720 236 T HA -0.108 4.243 4.350 0.001 0.000 0.268 236 T C -0.232 174.469 174.700 0.001 0.000 1.037 236 T CA 2.022 64.099 62.100 -0.039 0.000 1.144 236 T CB -1.104 67.748 68.868 -0.027 0.000 0.864 236 T HN 0.429 nan 8.240 nan 0.000 0.444 237 P HA -0.005 nan 4.420 nan 0.000 0.218 237 P C 1.574 178.940 177.300 0.109 0.000 1.148 237 P CA 0.521 63.647 63.100 0.043 0.000 0.822 237 P CB -0.169 31.547 31.700 0.027 0.000 0.784 238 V N 0.211 120.197 119.914 0.121 0.000 2.307 238 V HA -0.215 3.905 4.120 0.001 0.000 0.245 238 V C 2.489 178.653 176.094 0.116 0.000 1.045 238 V CA 2.203 64.596 62.300 0.156 0.000 1.024 238 V CB -1.736 30.195 31.823 0.180 0.000 0.651 238 V HN 0.092 nan 8.190 nan 0.000 0.449 239 A N -0.159 122.722 122.820 0.101 0.000 1.902 239 A HA -0.248 4.072 4.320 0.001 0.000 0.217 239 A C 2.282 179.918 177.584 0.086 0.000 1.181 239 A CA 2.023 54.123 52.037 0.106 0.000 0.623 239 A CB -0.446 18.635 19.000 0.135 0.000 0.818 239 A HN 0.552 nan 8.150 nan 0.000 0.443 240 K N -0.948 119.498 120.400 0.077 0.000 2.097 240 K HA -0.083 4.237 4.320 0.001 0.000 0.205 240 K C 2.081 178.726 176.600 0.075 0.000 1.050 240 K CA 1.660 57.987 56.287 0.067 0.000 0.938 240 K CB -0.347 32.186 32.500 0.055 0.000 0.718 240 K HN 0.482 nan 8.250 nan 0.000 0.442 241 T N 1.100 115.706 114.554 0.087 0.000 2.737 241 T HA -0.108 4.242 4.350 0.001 0.000 0.265 241 T C 2.038 176.787 174.700 0.082 0.000 1.038 241 T CA 1.239 63.393 62.100 0.090 0.000 1.144 241 T CB -0.229 68.703 68.868 0.106 0.000 0.866 241 T HN -0.066 nan 8.240 nan 0.000 0.434 242 V N 1.150 121.112 119.914 0.082 0.000 2.324 242 V HA -0.256 3.865 4.120 0.001 0.000 0.250 242 V C 2.848 178.987 176.094 0.075 0.000 1.060 242 V CA 1.553 63.899 62.300 0.077 0.000 1.042 242 V CB -0.947 30.925 31.823 0.081 0.000 0.650 242 V HN 0.616 nan 8.190 nan 0.000 0.450 243 C N 0.024 119.369 119.300 0.075 0.000 2.429 243 C HA -0.067 4.393 4.460 0.001 0.000 0.277 243 C C 3.109 178.156 174.990 0.095 0.000 1.262 243 C CA 0.566 59.629 59.018 0.075 0.000 1.733 243 C CB -1.425 26.354 27.740 0.066 0.000 2.010 243 C HN 0.651 nan 8.230 nan 0.000 0.483 244 A N 0.458 123.336 122.820 0.096 0.000 1.903 244 A HA -0.222 4.099 4.320 0.001 0.000 0.219 244 A C 2.092 179.754 177.584 0.129 0.000 1.191 244 A CA 1.889 53.999 52.037 0.121 0.000 0.638 244 A CB -0.720 18.341 19.000 0.102 0.000 0.823 244 A HN 0.636 nan 8.150 nan 0.000 0.451 245 L N -1.047 120.234 121.223 0.096 0.000 2.217 245 L HA -0.061 4.280 4.340 0.001 0.000 0.211 245 L C 2.295 179.209 176.870 0.073 0.000 1.107 245 L CA 0.569 55.457 54.840 0.080 0.000 0.783 245 L CB -0.271 41.826 42.059 0.063 0.000 0.919 245 L HN 0.367 nan 8.230 nan 0.000 0.442 246 L N -0.930 120.338 121.223 0.075 0.000 2.395 246 L HA -0.042 4.299 4.340 0.001 0.000 0.218 246 L C 1.766 178.674 176.870 0.063 0.000 1.130 246 L CA 0.062 54.939 54.840 0.062 0.000 0.826 246 L CB -0.277 41.816 42.059 0.057 0.000 0.941 246 L HN 0.315 nan 8.230 nan 0.000 0.451 247 S N -1.503 114.255 115.700 0.097 0.000 2.646 247 S HA 0.095 4.566 4.470 0.001 0.000 0.273 247 S C 0.580 175.198 174.600 0.031 0.000 1.168 247 S CA -0.577 57.693 58.200 0.117 0.000 1.013 247 S CB 0.817 64.183 63.200 0.275 0.000 1.098 247 S HN 0.067 nan 8.310 nan 0.000 0.544 248 D N -0.725 119.617 120.400 -0.097 0.000 2.342 248 D HA 0.173 4.814 4.640 0.001 0.000 0.221 248 D C 0.116 176.101 176.300 -0.524 0.000 1.101 248 D CA 0.213 54.014 54.000 -0.332 0.000 0.837 248 D CB -0.190 40.325 40.800 -0.474 0.000 0.938 248 D HN 0.644 nan 8.370 nan 0.000 0.508 249 W N 0.149 121.461 121.300 0.020 0.000 3.290 249 W HA 0.281 4.941 4.660 0.001 0.000 0.287 249 W C 0.647 177.179 176.519 0.022 0.000 1.288 249 W CA -0.090 57.267 57.345 0.020 0.000 1.725 249 W CB 0.539 30.012 29.460 0.022 0.000 1.103 249 W HN -0.165 nan 8.180 nan 0.000 0.670 250 L N 2.188 123.494 121.223 0.139 0.000 2.783 250 L HA 0.241 4.581 4.340 0.001 0.000 0.265 250 L C -1.492 175.398 176.870 0.033 0.000 1.398 250 L CA -1.024 53.873 54.840 0.094 0.000 0.802 250 L CB 0.855 42.975 42.059 0.101 0.000 1.126 250 L HN -0.262 nan 8.230 nan 0.000 0.529 251 P HA -0.014 nan 4.420 nan 0.000 0.236 251 P C 0.910 178.202 177.300 -0.013 0.000 1.177 251 P CA 0.572 63.651 63.100 -0.034 0.000 0.773 251 P CB 0.586 32.234 31.700 -0.087 0.000 0.878 252 A N -0.665 122.157 122.820 0.004 0.000 2.535 252 A HA 0.271 4.592 4.320 0.001 0.000 0.273 252 A C 0.714 178.307 177.584 0.014 0.000 1.267 252 A CA 0.088 52.130 52.037 0.007 0.000 0.940 252 A CB -0.337 18.669 19.000 0.010 0.000 1.101 252 A HN 0.200 nan 8.150 nan 0.000 0.521 253 T N -0.697 113.869 114.554 0.019 0.000 2.786 253 T HA 0.593 4.943 4.350 0.001 0.000 0.283 253 T C -0.701 174.009 174.700 0.018 0.000 0.992 253 T CA -0.010 62.103 62.100 0.021 0.000 0.954 253 T CB 1.170 70.057 68.868 0.031 0.000 0.934 253 T HN 0.178 nan 8.240 nan 0.000 0.440 254 T N 2.252 116.813 114.554 0.011 0.000 2.885 254 T HA 0.577 4.927 4.350 0.001 0.000 0.322 254 T C 0.783 175.481 174.700 -0.003 0.000 1.387 254 T CA 0.654 62.761 62.100 0.011 0.000 1.041 254 T CB 0.786 69.663 68.868 0.016 0.000 1.287 254 T HN 1.742 nan 8.240 nan 0.000 0.491 255 G N 2.455 111.254 108.800 -0.002 0.000 2.153 255 G HA2 -0.157 3.804 3.960 0.001 0.000 0.252 255 G HA3 -0.157 3.804 3.960 0.001 0.000 0.252 255 G C -0.169 174.707 174.900 -0.039 0.000 0.994 255 G CA 0.625 45.710 45.100 -0.024 0.000 0.698 255 G HN 0.808 nan 8.290 nan 0.000 0.521 256 D N -0.656 119.723 120.400 -0.035 0.000 2.467 256 D HA 0.754 5.394 4.640 0.001 0.000 0.245 256 D C 0.165 176.410 176.300 -0.092 0.000 1.038 256 D CA -0.581 53.394 54.000 -0.043 0.000 1.038 256 D CB 1.342 42.134 40.800 -0.013 0.000 1.278 256 D HN 0.157 nan 8.370 nan 0.000 0.564 257 I N 1.682 122.179 120.570 -0.122 0.000 2.447 257 I HA 0.311 4.482 4.170 0.001 0.000 0.287 257 I C -0.479 175.444 176.117 -0.323 0.000 1.023 257 I CA -0.706 60.413 61.300 -0.302 0.000 1.083 257 I CB 1.953 39.663 38.000 -0.483 0.000 1.245 257 I HN 0.115 nan 8.210 nan 0.000 0.434 258 I N 5.901 126.293 120.570 -0.297 0.000 2.359 258 I HA 0.273 4.444 4.170 0.001 0.000 0.294 258 I C -0.834 175.126 176.117 -0.261 0.000 0.987 258 I CA -0.636 60.577 61.300 -0.147 0.000 1.225 258 I CB 1.187 39.174 38.000 -0.022 0.000 1.366 258 I HN 0.444 nan 8.210 nan 0.000 0.466 259 Y N 4.137 124.420 120.300 -0.029 0.000 2.434 259 Y HA 0.478 5.029 4.550 0.001 0.000 0.341 259 Y C 0.640 176.570 175.900 0.049 0.000 0.965 259 Y CA -0.657 57.401 58.100 -0.071 0.000 1.205 259 Y CB 1.394 39.690 38.460 -0.274 0.000 1.121 259 Y HN 0.637 nan 8.280 nan 0.000 0.507 260 A N 3.047 125.963 122.820 0.161 0.000 2.969 260 A HA 0.342 4.663 4.320 0.001 0.000 0.328 260 A C 0.067 177.777 177.584 0.210 0.000 1.355 260 A CA -0.433 51.742 52.037 0.229 0.000 1.018 260 A CB -0.420 18.710 19.000 0.218 0.000 1.159 260 A HN 0.762 nan 8.150 nan 0.000 0.505 261 D N -0.010 120.494 120.400 0.172 0.000 2.562 261 D HA 0.205 4.846 4.640 0.001 0.000 0.246 261 D C 0.887 177.268 176.300 0.136 0.000 1.347 261 D CA 0.578 54.528 54.000 -0.083 0.000 0.800 261 D CB -0.383 40.558 40.800 0.234 0.000 1.111 261 D HN 1.053 nan 8.370 nan 0.000 0.508 262 G N 0.353 109.386 108.800 0.387 0.000 2.179 262 G HA2 -0.124 3.836 3.960 0.001 0.000 0.260 262 G HA3 -0.124 3.836 3.960 0.001 0.000 0.260 262 G C 1.268 176.297 174.900 0.214 0.000 0.977 262 G CA 0.604 45.960 45.100 0.427 0.000 0.641 262 G HN 1.430 nan 8.290 nan 0.000 0.533 263 G N -0.845 108.052 108.800 0.161 0.000 2.143 263 G HA2 0.094 4.055 3.960 0.001 0.000 0.249 263 G HA3 0.094 4.055 3.960 0.001 0.000 0.249 263 G C 1.640 176.478 174.900 -0.103 0.000 0.981 263 G CA 1.307 46.430 45.100 0.040 0.000 0.665 263 G HN 2.104 nan 8.290 nan 0.000 0.528 264 A N 0.610 123.338 122.820 -0.154 0.000 1.978 264 A HA -0.067 4.253 4.320 0.001 0.000 0.220 264 A C 1.953 179.237 177.584 -0.499 0.000 1.170 264 A CA 2.216 53.978 52.037 -0.460 0.000 0.636 264 A CB -0.679 17.640 19.000 -1.136 0.000 0.810 264 A HN 1.389 nan 8.150 nan 0.000 0.448 265 H N -0.297 118.474 119.070 -0.500 0.000 2.555 265 H HA 0.002 4.559 4.556 0.001 0.000 0.269 265 H C 1.272 176.369 175.328 -0.386 0.000 0.988 265 H CA 1.608 57.358 56.048 -0.496 0.000 1.178 265 H CB -0.877 28.568 29.762 -0.528 0.000 1.373 265 H HN 0.479 nan 8.280 nan 0.000 0.588 266 T N -2.068 112.055 114.554 -0.718 0.000 3.086 266 T HA 0.159 4.510 4.350 0.001 0.000 0.250 266 T C 0.397 174.887 174.700 -0.350 0.000 1.074 266 T CA -0.416 61.317 62.100 -0.612 0.000 0.988 266 T CB 0.388 68.937 68.868 -0.531 0.000 0.988 266 T HN 0.136 nan 8.240 nan 0.000 0.530 267 Q N 0.489 120.102 119.800 -0.312 0.000 2.375 267 Q HA 0.486 4.827 4.340 0.001 0.000 0.271 267 Q C 0.116 175.990 176.000 -0.210 0.000 1.074 267 Q CA -0.686 54.983 55.803 -0.222 0.000 0.808 267 Q CB 2.557 31.181 28.738 -0.189 0.000 1.327 267 Q HN 0.169 nan 8.270 nan 0.000 0.441 268 L N 1.722 122.849 121.223 -0.160 0.000 2.221 268 L HA 0.325 4.666 4.340 0.001 0.000 0.202 268 L C -0.110 176.686 176.870 -0.124 0.000 1.074 268 L CA 1.447 56.201 54.840 -0.144 0.000 0.795 268 L CB 0.297 42.286 42.059 -0.116 0.000 0.960 268 L HN 0.598 nan 8.230 nan 0.000 0.458 269 L N 0.000 121.162 121.223 -0.101 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 269 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502