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 2b37_1_F DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXEG 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 0.000 174.717 174.700 0.028 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 G N -0.167 108.656 108.800 0.039 0.000 2.630 3 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 3 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 3 G C 0.342 175.287 174.900 0.074 0.000 1.285 3 G CA -0.510 44.617 45.100 0.045 0.000 0.958 3 G HN 0.735 nan 8.290 nan 0.000 0.479 4 L N -0.901 120.371 121.223 0.082 0.000 2.072 4 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 4 L C 0.971 177.923 176.870 0.137 0.000 1.079 4 L CA 0.881 55.803 54.840 0.137 0.000 0.752 4 L CB 0.041 42.172 42.059 0.120 0.000 0.906 4 L HN 0.225 nan 8.230 nan 0.000 0.436 5 L N 0.214 121.488 121.223 0.086 0.000 3.096 5 L HA 0.262 4.602 4.340 -0.000 0.000 0.247 5 L C -0.236 176.659 176.870 0.041 0.000 1.321 5 L CA -0.086 54.791 54.840 0.062 0.000 1.044 5 L CB -0.225 41.863 42.059 0.049 0.000 1.434 5 L HN -0.024 nan 8.230 nan 0.000 0.533 6 D N 1.082 121.509 120.400 0.045 0.000 2.383 6 D HA 0.262 4.902 4.640 -0.000 0.000 0.252 6 D C 1.169 177.482 176.300 0.021 0.000 1.166 6 D CA 1.004 55.023 54.000 0.031 0.000 0.879 6 D CB 1.197 42.018 40.800 0.035 0.000 1.164 6 D HN 0.550 nan 8.370 nan 0.000 0.462 7 G N 3.428 112.236 108.800 0.013 0.000 2.249 7 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 7 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 7 G C 0.207 175.110 174.900 0.005 0.000 1.036 7 G CA 0.230 45.335 45.100 0.008 0.000 0.824 7 G HN 0.511 nan 8.290 nan 0.000 0.504 8 K N -0.295 120.109 120.400 0.007 0.000 2.213 8 K HA 0.446 4.766 4.320 -0.000 0.000 0.270 8 K C 0.485 177.085 176.600 0.001 0.000 1.002 8 K CA -0.839 55.450 56.287 0.004 0.000 0.868 8 K CB 1.344 33.848 32.500 0.008 0.000 1.093 8 K HN 0.186 nan 8.250 nan 0.000 0.454 9 R N 3.278 123.776 120.500 -0.003 0.000 2.234 9 R HA 0.363 4.703 4.340 -0.000 0.000 0.324 9 R C -0.617 175.679 176.300 -0.005 0.000 1.054 9 R CA 0.100 56.197 56.100 -0.005 0.000 0.912 9 R CB 0.316 30.611 30.300 -0.008 0.000 1.030 9 R HN 0.519 nan 8.270 nan 0.000 0.455 10 I N 4.582 125.149 120.570 -0.004 0.000 2.619 10 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 10 I C -0.939 175.176 176.117 -0.002 0.000 1.100 10 I CA -0.995 60.305 61.300 -0.001 0.000 1.043 10 I CB 2.170 40.174 38.000 0.007 0.000 1.239 10 I HN 0.447 nan 8.210 nan 0.000 0.420 11 L N 6.548 127.771 121.223 -0.000 0.000 2.334 11 L HA 0.793 5.133 4.340 -0.000 0.000 0.275 11 L C -1.275 175.602 176.870 0.012 0.000 1.036 11 L CA -0.484 54.356 54.840 0.000 0.000 0.807 11 L CB 1.732 43.788 42.059 -0.005 0.000 1.231 11 L HN 0.386 nan 8.230 nan 0.000 0.438 12 V N 3.066 122.986 119.914 0.010 0.000 2.668 12 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 12 V C -0.393 175.709 176.094 0.014 0.000 1.071 12 V CA -0.431 61.881 62.300 0.019 0.000 0.894 12 V CB 1.888 33.719 31.823 0.014 0.000 1.008 12 V HN 0.920 nan 8.190 nan 0.000 0.425 13 S N 2.216 117.923 115.700 0.011 0.000 2.704 13 S HA 0.912 5.382 4.470 -0.000 0.000 0.305 13 S C 0.830 175.431 174.600 0.002 0.000 1.107 13 S CA 0.085 58.280 58.200 -0.008 0.000 0.993 13 S CB 1.884 65.050 63.200 -0.057 0.000 1.110 13 S HN 2.302 nan 8.310 nan 0.000 0.534 14 G N -0.171 108.633 108.800 0.006 0.000 2.179 14 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 14 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 14 G C -0.083 174.855 174.900 0.063 0.000 0.990 14 G CA -0.166 44.952 45.100 0.029 0.000 0.646 14 G HN 0.801 nan 8.290 nan 0.000 0.517 15 I N 1.084 121.697 120.570 0.071 0.000 2.436 15 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 15 I C 1.413 177.563 176.117 0.055 0.000 1.083 15 I CA -0.107 61.245 61.300 0.088 0.000 1.372 15 I CB 0.974 39.054 38.000 0.134 0.000 1.408 15 I HN 0.161 nan 8.210 nan 0.000 0.516 16 I N 4.730 125.319 120.570 0.032 0.000 4.197 16 I HA 0.093 4.263 4.170 -0.000 0.000 0.307 16 I C 0.873 176.963 176.117 -0.045 0.000 1.236 16 I CA 0.765 62.068 61.300 0.006 0.000 1.321 16 I CB 0.671 38.689 38.000 0.029 0.000 1.309 16 I HN 0.698 nan 8.210 nan 0.000 0.450 17 T N -2.642 111.867 114.554 -0.076 0.000 2.716 17 T HA 0.265 4.615 4.350 -0.000 0.000 0.286 17 T C 0.278 174.772 174.700 -0.343 0.000 1.052 17 T CA 0.050 62.049 62.100 -0.167 0.000 1.024 17 T CB 0.943 69.742 68.868 -0.114 0.000 1.349 17 T HN 0.221 nan 8.240 nan 0.000 0.525 18 D N 0.017 120.106 120.400 -0.517 0.000 2.355 18 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 18 D C 1.366 177.458 176.300 -0.347 0.000 1.004 18 D CA 0.124 53.562 54.000 -0.937 0.000 0.880 18 D CB -0.200 40.063 40.800 -0.895 0.000 0.911 18 D HN 0.370 nan 8.370 nan 0.000 0.528 19 S N 0.028 115.661 115.700 -0.112 0.000 2.489 19 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 19 S C 0.957 175.664 174.600 0.178 0.000 0.995 19 S CA -0.190 58.067 58.200 0.095 0.000 0.934 19 S CB 0.041 63.265 63.200 0.039 0.000 0.771 19 S HN 0.170 nan 8.310 nan 0.000 0.522 20 S N 1.512 117.259 115.700 0.079 0.000 2.549 20 S HA 0.212 4.682 4.470 -0.000 0.000 0.286 20 S C 1.351 176.096 174.600 0.242 0.000 1.314 20 S CA -0.250 58.028 58.200 0.131 0.000 1.062 20 S CB 0.339 63.592 63.200 0.088 0.000 0.865 20 S HN 0.269 nan 8.310 nan 0.000 0.498 21 I N 2.101 122.805 120.570 0.223 0.000 2.335 21 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 21 I C 2.419 178.660 176.117 0.207 0.000 1.129 21 I CA 1.269 62.715 61.300 0.244 0.000 1.402 21 I CB -0.412 37.693 38.000 0.175 0.000 1.069 21 I HN 0.780 nan 8.210 nan 0.000 0.424 22 A N 0.362 123.277 122.820 0.159 0.000 1.969 22 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 22 A C 2.175 179.819 177.584 0.099 0.000 1.169 22 A CA 1.128 53.236 52.037 0.117 0.000 0.635 22 A CB -0.821 18.237 19.000 0.096 0.000 0.810 22 A HN 0.413 nan 8.150 nan 0.000 0.445 23 F N 0.568 120.473 119.950 -0.074 0.000 2.134 23 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 23 F C 2.210 177.869 175.800 -0.235 0.000 1.097 23 F CA 2.267 60.148 58.000 -0.198 0.000 1.264 23 F CB -0.348 38.446 39.000 -0.344 0.000 1.001 23 F HN 0.437 nan 8.300 nan 0.000 0.479 24 H N -1.033 118.113 119.070 0.126 0.000 2.502 24 H HA 0.082 4.638 4.556 -0.000 0.000 0.283 24 H C 2.192 177.514 175.328 -0.010 0.000 1.015 24 H CA 1.369 57.438 56.048 0.037 0.000 1.298 24 H CB -0.079 29.739 29.762 0.093 0.000 1.411 24 H HN 0.266 nan 8.280 nan 0.000 0.556 25 I N 0.254 120.881 120.570 0.094 0.000 2.406 25 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 25 I C 2.514 178.623 176.117 -0.013 0.000 1.122 25 I CA 0.743 62.077 61.300 0.057 0.000 1.431 25 I CB -0.142 37.904 38.000 0.077 0.000 1.087 25 I HN 0.317 nan 8.210 nan 0.000 0.424 26 A N 0.991 123.763 122.820 -0.080 0.000 1.855 26 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 26 A C 2.419 179.885 177.584 -0.197 0.000 1.191 26 A CA 1.703 53.653 52.037 -0.145 0.000 0.613 26 A CB -0.688 18.186 19.000 -0.209 0.000 0.829 26 A HN 0.306 nan 8.150 nan 0.000 0.442 27 R N -0.340 119.967 120.500 -0.322 0.000 2.115 27 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 27 R C 1.949 178.184 176.300 -0.108 0.000 1.133 27 R CA 2.420 58.358 56.100 -0.271 0.000 0.935 27 R CB -0.620 29.508 30.300 -0.287 0.000 0.853 27 R HN 0.292 nan 8.270 nan 0.000 0.433 28 V N 1.017 120.903 119.914 -0.046 0.000 2.358 28 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 28 V C 2.556 178.645 176.094 -0.009 0.000 1.047 28 V CA 1.781 64.077 62.300 -0.006 0.000 1.035 28 V CB -0.898 30.941 31.823 0.026 0.000 0.658 28 V HN 0.607 nan 8.190 nan 0.000 0.452 29 A N -0.630 122.182 122.820 -0.014 0.000 1.903 29 A HA -0.366 3.954 4.320 -0.000 0.000 0.219 29 A C 2.199 179.773 177.584 -0.017 0.000 1.191 29 A CA 2.465 54.497 52.037 -0.007 0.000 0.638 29 A CB -0.573 18.420 19.000 -0.012 0.000 0.823 29 A HN 0.631 nan 8.150 nan 0.000 0.451 30 Q N -1.020 118.755 119.800 -0.042 0.000 2.119 30 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 30 Q C 1.904 177.888 176.000 -0.026 0.000 0.972 30 Q CA 1.397 57.176 55.803 -0.041 0.000 0.847 30 Q CB -0.147 28.550 28.738 -0.069 0.000 0.903 30 Q HN 0.782 nan 8.270 nan 0.000 0.433 31 E N 0.159 120.344 120.200 -0.026 0.000 2.333 31 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 31 E C 1.222 177.823 176.600 0.001 0.000 1.007 31 E CA 0.596 56.990 56.400 -0.011 0.000 0.845 31 E CB 0.223 29.919 29.700 -0.007 0.000 0.766 31 E HN 0.251 nan 8.360 nan 0.000 0.507 32 Q N -0.897 118.906 119.800 0.005 0.000 2.219 32 Q HA 0.142 4.482 4.340 -0.000 0.000 0.209 32 Q C 0.755 176.767 176.000 0.019 0.000 0.854 32 Q CA 0.487 56.301 55.803 0.019 0.000 0.960 32 Q CB 1.537 30.293 28.738 0.030 0.000 1.116 32 Q HN 0.337 nan 8.270 nan 0.000 0.500 33 G N 0.998 109.803 108.800 0.009 0.000 2.149 33 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 33 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 33 G C 0.182 175.086 174.900 0.008 0.000 1.018 33 G CA 0.202 45.307 45.100 0.008 0.000 0.728 33 G HN 0.526 nan 8.290 nan 0.000 0.508 34 A N -0.643 122.179 122.820 0.004 0.000 2.293 34 A HA 0.805 5.125 4.320 -0.000 0.000 0.302 34 A C 0.354 177.934 177.584 -0.005 0.000 1.119 34 A CA 0.008 52.047 52.037 0.003 0.000 0.823 34 A CB 0.905 19.908 19.000 0.006 0.000 1.097 34 A HN 0.621 nan 8.150 nan 0.000 0.491 35 Q N 1.000 120.797 119.800 -0.005 0.000 2.257 35 Q HA 0.615 4.955 4.340 -0.000 0.000 0.255 35 Q C -1.522 174.471 176.000 -0.011 0.000 0.920 35 Q CA -0.295 55.502 55.803 -0.009 0.000 0.927 35 Q CB 0.768 29.502 28.738 -0.007 0.000 1.229 35 Q HN 0.710 nan 8.270 nan 0.000 0.433 36 L N 3.454 124.667 121.223 -0.016 0.000 2.346 36 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 36 L C -0.762 176.099 176.870 -0.016 0.000 1.007 36 L CA -1.119 53.711 54.840 -0.017 0.000 0.818 36 L CB 2.024 44.066 42.059 -0.027 0.000 1.284 36 L HN 0.402 nan 8.230 nan 0.000 0.424 37 V N 3.656 123.562 119.914 -0.013 0.000 2.581 37 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 37 V C -0.179 175.909 176.094 -0.010 0.000 1.041 37 V CA -0.567 61.725 62.300 -0.012 0.000 0.907 37 V CB 2.131 33.947 31.823 -0.012 0.000 0.994 37 V HN 0.494 nan 8.190 nan 0.000 0.442 38 L N 3.626 124.844 121.223 -0.009 0.000 2.385 38 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 38 L C 0.102 176.968 176.870 -0.005 0.000 0.990 38 L CA -0.379 54.459 54.840 -0.003 0.000 0.821 38 L CB 2.403 44.463 42.059 0.002 0.000 1.279 38 L HN 0.827 nan 8.230 nan 0.000 0.412 39 T N -0.545 114.008 114.554 -0.002 0.000 2.945 39 T HA 0.871 5.221 4.350 -0.000 0.000 0.286 39 T C -0.140 174.565 174.700 0.008 0.000 1.025 39 T CA -0.622 61.474 62.100 -0.006 0.000 1.039 39 T CB 2.078 70.942 68.868 -0.008 0.000 1.068 39 T HN 0.743 nan 8.240 nan 0.000 0.497 40 G N 0.878 109.684 108.800 0.010 0.000 2.706 40 G HA2 0.519 4.479 3.960 -0.000 0.000 0.297 40 G HA3 0.519 4.479 3.960 -0.000 0.000 0.297 40 G C -0.516 174.440 174.900 0.093 0.000 1.403 40 G CA -0.766 44.356 45.100 0.038 0.000 0.954 40 G HN 0.629 nan 8.290 nan 0.000 0.500 41 F N 1.576 121.492 119.950 -0.056 0.000 2.085 41 F HA 0.234 4.761 4.527 -0.000 0.000 0.284 41 F C 1.409 177.175 175.800 -0.057 0.000 1.127 41 F CA 1.978 59.943 58.000 -0.057 0.000 1.164 41 F CB 0.106 39.065 39.000 -0.068 0.000 1.035 41 F HN 0.494 nan 8.300 nan 0.000 0.481 42 D N -1.109 118.953 120.400 -0.564 0.000 3.208 42 D HA 0.177 4.817 4.640 -0.000 0.000 0.281 42 D C 0.510 176.615 176.300 -0.325 0.000 1.328 42 D CA 0.030 53.628 54.000 -0.670 0.000 1.102 42 D CB 0.331 40.447 40.800 -1.139 0.000 1.267 42 D HN -0.009 nan 8.370 nan 0.000 0.405 43 R N 1.892 122.232 120.500 -0.266 0.000 3.572 43 R HA 0.072 4.412 4.340 -0.000 0.000 0.186 43 R C 0.761 176.996 176.300 -0.107 0.000 1.727 43 R CA -0.130 55.875 56.100 -0.158 0.000 1.267 43 R CB 0.028 30.252 30.300 -0.126 0.000 1.318 43 R HN 0.364 nan 8.270 nan 0.000 0.718 44 L N 0.929 122.090 121.223 -0.103 0.000 2.141 44 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 44 L C 1.964 178.802 176.870 -0.053 0.000 1.094 44 L CA 1.710 56.507 54.840 -0.071 0.000 0.763 44 L CB -0.318 41.697 42.059 -0.074 0.000 0.908 44 L HN 0.423 nan 8.230 nan 0.000 0.437 45 R N -0.772 119.695 120.500 -0.056 0.000 2.299 45 R HA -0.006 4.334 4.340 -0.000 0.000 0.197 45 R C 1.866 178.143 176.300 -0.039 0.000 0.971 45 R CA 0.315 56.390 56.100 -0.043 0.000 1.030 45 R CB 0.189 30.464 30.300 -0.042 0.000 0.932 45 R HN 0.308 nan 8.270 nan 0.000 0.477 46 L N 1.032 122.227 121.223 -0.046 0.000 2.388 46 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 46 L C 2.214 179.062 176.870 -0.038 0.000 1.061 46 L CA 0.454 55.267 54.840 -0.045 0.000 0.834 46 L CB 0.110 42.137 42.059 -0.054 0.000 1.029 46 L HN 0.051 nan 8.230 nan 0.000 0.473 47 I N -2.841 117.710 120.570 -0.031 0.000 2.614 47 I HA -0.169 4.001 4.170 -0.000 0.000 0.258 47 I C 2.150 178.270 176.117 0.006 0.000 1.189 47 I CA 0.823 62.117 61.300 -0.009 0.000 1.462 47 I CB -0.527 37.473 38.000 0.000 0.000 1.092 47 I HN 0.355 nan 8.210 nan 0.000 0.442 48 Q N 1.552 121.348 119.800 -0.007 0.000 2.002 48 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 48 Q C 2.426 178.429 176.000 0.005 0.000 0.988 48 Q CA 1.788 57.590 55.803 -0.002 0.000 0.843 48 Q CB -0.534 28.195 28.738 -0.014 0.000 0.908 48 Q HN 0.542 nan 8.270 nan 0.000 0.420 49 R N 0.479 120.974 120.500 -0.007 0.000 2.148 49 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 49 R C 2.045 178.342 176.300 -0.005 0.000 1.088 49 R CA 0.499 56.594 56.100 -0.008 0.000 0.985 49 R CB -0.087 30.201 30.300 -0.021 0.000 0.880 49 R HN 0.235 nan 8.270 nan 0.000 0.451 50 I N 1.071 121.633 120.570 -0.014 0.000 2.286 50 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 50 I C 2.035 178.219 176.117 0.112 0.000 1.104 50 I CA 1.747 63.026 61.300 -0.036 0.000 1.397 50 I CB -1.175 36.767 38.000 -0.096 0.000 1.072 50 I HN 0.231 nan 8.210 nan 0.000 0.417 51 T N -2.125 112.513 114.554 0.139 0.000 3.023 51 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 51 T C 1.462 176.233 174.700 0.118 0.000 1.093 51 T CA 0.570 62.784 62.100 0.189 0.000 1.129 51 T CB -0.275 68.656 68.868 0.105 0.000 0.899 51 T HN 0.150 nan 8.240 nan 0.000 0.491 52 D N 2.508 122.953 120.400 0.075 0.000 2.126 52 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 52 D C 1.769 178.109 176.300 0.067 0.000 1.001 52 D CA 1.208 55.237 54.000 0.050 0.000 0.841 52 D CB -0.340 40.479 40.800 0.031 0.000 0.949 52 D HN 0.426 nan 8.370 nan 0.000 0.446 53 R N 0.093 120.656 120.500 0.105 0.000 2.514 53 R HA 0.140 4.480 4.340 -0.000 0.000 0.216 53 R C 0.063 176.468 176.300 0.174 0.000 1.295 53 R CA 0.014 56.194 56.100 0.133 0.000 1.246 53 R CB -0.438 29.949 30.300 0.145 0.000 1.057 53 R HN 0.183 nan 8.270 nan 0.000 0.490 54 L N 0.071 121.342 121.223 0.079 0.000 2.325 54 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 54 L C -1.335 175.506 176.870 -0.049 0.000 1.023 54 L CA -2.576 52.229 54.840 -0.058 0.000 0.811 54 L CB 1.716 43.683 42.059 -0.153 0.000 1.249 54 L HN -0.115 nan 8.230 nan 0.000 0.431 55 P HA -0.251 nan 4.420 nan 0.000 0.225 55 P C -0.242 177.040 177.300 -0.029 0.000 1.154 55 P CA 1.455 64.529 63.100 -0.042 0.000 0.933 55 P CB 0.146 31.812 31.700 -0.056 0.000 0.790 56 A N -1.594 121.203 122.820 -0.038 0.000 2.354 56 A HA 0.514 4.834 4.320 -0.000 0.000 0.321 56 A C -0.129 177.441 177.584 -0.024 0.000 1.125 56 A CA -0.802 51.221 52.037 -0.025 0.000 0.799 56 A CB 0.956 19.941 19.000 -0.024 0.000 1.293 56 A HN 0.064 nan 8.150 nan 0.000 0.452 57 K N 0.435 120.827 120.400 -0.013 0.000 2.258 57 K HA 0.664 4.984 4.320 -0.000 0.000 0.264 57 K C -0.282 176.311 176.600 -0.013 0.000 1.007 57 K CA 0.210 56.492 56.287 -0.009 0.000 0.941 57 K CB 0.903 33.401 32.500 -0.004 0.000 0.966 57 K HN 1.137 nan 8.250 nan 0.000 0.480 58 A N 2.222 125.035 122.820 -0.011 0.000 2.589 58 A HA 0.430 4.750 4.320 -0.000 0.000 0.296 58 A C -2.782 174.796 177.584 -0.010 0.000 1.062 58 A CA -1.468 50.561 52.037 -0.013 0.000 0.686 58 A CB 1.033 20.020 19.000 -0.021 0.000 1.282 58 A HN 0.709 nan 8.150 nan 0.000 0.404 59 P HA 0.180 nan 4.420 nan 0.000 0.264 59 P C -0.809 176.484 177.300 -0.011 0.000 1.193 59 P CA 0.045 63.138 63.100 -0.011 0.000 0.763 59 P CB 0.701 32.393 31.700 -0.012 0.000 0.810 60 L N 5.141 126.356 121.223 -0.013 0.000 2.433 60 L HA 0.346 4.686 4.340 -0.000 0.000 0.256 60 L C -0.811 176.044 176.870 -0.025 0.000 1.063 60 L CA -0.689 54.143 54.840 -0.014 0.000 0.922 60 L CB 0.123 42.177 42.059 -0.008 0.000 1.238 60 L HN 0.304 nan 8.230 nan 0.000 0.466 61 L N 2.292 123.497 121.223 -0.030 0.000 2.421 61 L HA 0.383 4.723 4.340 -0.000 0.000 0.263 61 L C 0.671 177.501 176.870 -0.066 0.000 1.122 61 L CA -0.213 54.599 54.840 -0.047 0.000 0.804 61 L CB 1.187 43.222 42.059 -0.040 0.000 1.150 61 L HN 0.535 nan 8.230 nan 0.000 0.457 62 E N 1.770 121.902 120.200 -0.114 0.000 2.319 62 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 62 E C -1.376 175.092 176.600 -0.219 0.000 1.050 62 E CA -0.671 55.626 56.400 -0.172 0.000 0.878 62 E CB 1.351 30.895 29.700 -0.259 0.000 1.066 62 E HN 0.345 nan 8.360 nan 0.000 0.406 63 L N 4.368 125.509 121.223 -0.137 0.000 2.811 63 L HA 0.212 4.552 4.340 -0.000 0.000 0.251 63 L C -1.840 175.106 176.870 0.126 0.000 0.971 63 L CA -0.428 54.395 54.840 -0.028 0.000 0.990 63 L CB 1.438 43.498 42.059 0.002 0.000 1.320 63 L HN 0.468 nan 8.230 nan 0.000 0.473 64 D N 3.063 123.660 120.400 0.328 0.000 2.411 64 D HA 0.187 4.827 4.640 -0.000 0.000 0.225 64 D C 1.467 177.819 176.300 0.087 0.000 1.156 64 D CA 0.186 54.337 54.000 0.251 0.000 0.874 64 D CB 1.330 42.383 40.800 0.422 0.000 1.034 64 D HN 0.439 nan 8.370 nan 0.000 0.502 65 V N 1.914 121.801 119.914 -0.045 0.000 2.982 65 V HA -0.197 3.923 4.120 -0.000 0.000 0.265 65 V C 1.461 177.524 176.094 -0.050 0.000 1.122 65 V CA 1.371 63.666 62.300 -0.008 0.000 1.143 65 V CB -0.800 31.029 31.823 0.010 0.000 0.726 65 V HN 0.519 nan 8.190 nan 0.000 0.507 66 Q N 0.644 120.327 119.800 -0.194 0.000 2.365 66 Q HA 0.195 4.535 4.340 -0.000 0.000 0.203 66 Q C 0.360 176.275 176.000 -0.141 0.000 0.929 66 Q CA -0.043 55.566 55.803 -0.324 0.000 0.948 66 Q CB 0.021 28.466 28.738 -0.487 0.000 1.043 66 Q HN 0.831 nan 8.270 nan 0.000 0.505 67 N N 0.169 118.820 118.700 -0.081 0.000 2.469 67 N HA 0.020 4.760 4.740 -0.000 0.000 0.253 67 N C 0.300 175.765 175.510 -0.076 0.000 0.970 67 N CA -0.071 52.890 53.050 -0.149 0.000 0.940 67 N CB 1.124 39.350 38.487 -0.435 0.000 1.128 67 N HN -0.061 nan 8.380 nan 0.000 0.503 68 E N 2.238 122.412 120.200 -0.044 0.000 2.130 68 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 68 E C 0.655 177.252 176.600 -0.006 0.000 0.998 68 E CA 1.754 58.157 56.400 0.005 0.000 0.806 68 E CB 0.260 29.963 29.700 0.005 0.000 0.738 68 E HN 0.718 nan 8.360 nan 0.000 0.459 69 E N -1.169 118.992 120.200 -0.065 0.000 2.076 69 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 69 E C 2.082 178.716 176.600 0.057 0.000 0.979 69 E CA 1.014 57.397 56.400 -0.029 0.000 0.807 69 E CB -0.188 29.473 29.700 -0.066 0.000 0.761 69 E HN 0.368 nan 8.360 nan 0.000 0.454 70 H N 0.411 119.495 119.070 0.023 0.000 2.352 70 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 70 H C 2.029 177.369 175.328 0.020 0.000 1.097 70 H CA 0.908 56.969 56.048 0.022 0.000 1.311 70 H CB -0.281 29.497 29.762 0.027 0.000 1.377 70 H HN 0.074 nan 8.280 nan 0.000 0.504 71 L N 0.481 121.788 121.223 0.140 0.000 2.027 71 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 71 L C 2.659 179.565 176.870 0.061 0.000 1.074 71 L CA 1.611 56.503 54.840 0.087 0.000 0.745 71 L CB -1.344 40.765 42.059 0.083 0.000 0.898 71 L HN 0.232 nan 8.230 nan 0.000 0.433 72 A N -0.935 121.918 122.820 0.056 0.000 1.933 72 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 72 A C 2.300 179.907 177.584 0.039 0.000 1.175 72 A CA 1.908 53.970 52.037 0.041 0.000 0.628 72 A CB -0.681 18.339 19.000 0.033 0.000 0.814 72 A HN 0.533 nan 8.150 nan 0.000 0.444 73 S N -1.218 114.515 115.700 0.055 0.000 2.577 73 S HA 0.250 4.720 4.470 -0.000 0.000 0.219 73 S C 1.542 176.164 174.600 0.037 0.000 0.962 73 S CA 0.268 58.496 58.200 0.047 0.000 0.921 73 S CB -0.270 62.968 63.200 0.063 0.000 0.789 73 S HN 0.453 nan 8.310 nan 0.000 0.497 74 L N 1.184 122.430 121.223 0.037 0.000 1.988 74 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 74 L C 2.936 179.808 176.870 0.004 0.000 1.071 74 L CA 1.653 56.506 54.840 0.022 0.000 0.744 74 L CB -0.949 41.123 42.059 0.022 0.000 0.893 74 L HN 0.489 nan 8.230 nan 0.000 0.433 75 A N -0.174 122.644 122.820 -0.002 0.000 1.917 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 75 A C 2.222 179.801 177.584 -0.007 0.000 1.182 75 A CA 1.993 54.023 52.037 -0.013 0.000 0.633 75 A CB -1.403 17.587 19.000 -0.017 0.000 0.819 75 A HN 0.571 nan 8.150 nan 0.000 0.448 76 G N -1.282 107.518 108.800 0.000 0.000 2.448 76 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 76 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 76 G C 1.726 176.626 174.900 -0.000 0.000 1.135 76 G CA 0.670 45.770 45.100 0.001 0.000 0.784 76 G HN 0.564 nan 8.290 nan 0.000 0.543 77 R N -0.295 120.205 120.500 0.000 0.000 2.115 77 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 77 R C 2.520 178.815 176.300 -0.008 0.000 1.100 77 R CA 0.677 56.775 56.100 -0.004 0.000 0.980 77 R CB -0.242 30.055 30.300 -0.005 0.000 0.875 77 R HN 0.290 nan 8.270 nan 0.000 0.445 78 V N 0.459 120.367 119.914 -0.010 0.000 2.323 78 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 78 V C 1.942 178.030 176.094 -0.011 0.000 1.041 78 V CA 2.014 64.306 62.300 -0.012 0.000 1.025 78 V CB -0.403 31.410 31.823 -0.016 0.000 0.656 78 V HN 0.347 nan 8.190 nan 0.000 0.451 79 T N -0.473 114.075 114.554 -0.010 0.000 2.946 79 T HA -0.216 4.134 4.350 -0.000 0.000 0.271 79 T C 1.682 176.379 174.700 -0.006 0.000 1.104 79 T CA 1.676 63.770 62.100 -0.009 0.000 1.114 79 T CB -0.066 68.797 68.868 -0.007 0.000 0.867 79 T HN 0.655 nan 8.240 nan 0.000 0.513 80 E N 0.868 121.065 120.200 -0.006 0.000 2.045 80 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 80 E C 2.498 179.094 176.600 -0.006 0.000 0.968 80 E CA 0.637 57.034 56.400 -0.005 0.000 0.813 80 E CB -0.300 29.397 29.700 -0.004 0.000 0.780 80 E HN 0.339 nan 8.360 nan 0.000 0.455 81 A N 1.756 124.571 122.820 -0.008 0.000 1.884 81 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 81 A C 2.260 179.839 177.584 -0.008 0.000 1.197 81 A CA 2.154 54.186 52.037 -0.009 0.000 0.637 81 A CB -1.175 17.818 19.000 -0.011 0.000 0.827 81 A HN 0.586 nan 8.150 nan 0.000 0.450 82 I N -3.578 116.987 120.570 -0.008 0.000 3.564 82 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 82 I C 0.926 177.039 176.117 -0.006 0.000 1.289 82 I CA 0.360 61.656 61.300 -0.008 0.000 1.325 82 I CB -0.878 37.117 38.000 -0.009 0.000 1.039 82 I HN 0.606 nan 8.210 nan 0.000 0.474 83 G N 1.309 110.105 108.800 -0.005 0.000 2.716 83 G HA2 0.074 4.034 3.960 -0.000 0.000 0.686 83 G HA3 0.074 4.034 3.960 -0.000 0.000 0.686 83 G C -0.121 174.777 174.900 -0.004 0.000 1.337 83 G CA -0.565 44.533 45.100 -0.004 0.000 0.829 83 G HN 0.869 nan 8.290 nan 0.000 0.599 84 A N 0.262 123.081 122.820 -0.002 0.000 2.409 84 A HA 0.763 5.083 4.320 -0.000 0.000 0.246 84 A C 2.301 179.884 177.584 -0.001 0.000 1.099 84 A CA 2.101 54.137 52.037 -0.001 0.000 0.789 84 A CB -0.091 18.909 19.000 -0.000 0.000 1.053 84 A HN 3.028 nan 8.150 nan 0.000 0.503 85 G N 0.086 108.886 108.800 -0.000 0.000 2.353 85 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.258 85 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.258 85 G C 0.269 175.169 174.900 -0.000 0.000 1.013 85 G CA 1.004 46.104 45.100 0.001 0.000 0.622 85 G HN 1.020 nan 8.290 nan 0.000 0.535 86 N N -0.137 118.562 118.700 -0.002 0.000 2.476 86 N HA 0.683 5.423 4.740 -0.000 0.000 0.276 86 N C -0.209 175.297 175.510 -0.006 0.000 1.204 86 N CA -0.497 52.551 53.050 -0.004 0.000 0.974 86 N CB 1.042 39.527 38.487 -0.004 0.000 1.204 86 N HN 0.262 nan 8.380 nan 0.000 0.543 87 K N 0.340 120.735 120.400 -0.008 0.000 2.509 87 K HA 0.424 4.744 4.320 -0.000 0.000 0.266 87 K C -1.111 175.479 176.600 -0.016 0.000 0.987 87 K CA -0.742 55.536 56.287 -0.014 0.000 0.868 87 K CB 1.915 34.408 32.500 -0.013 0.000 1.421 87 K HN 0.234 nan 8.250 nan 0.000 0.444 88 L N 1.507 122.715 121.223 -0.024 0.000 2.467 88 L HA 0.035 4.375 4.340 -0.000 0.000 0.270 88 L C 0.527 177.385 176.870 -0.021 0.000 1.205 88 L CA 0.307 55.133 54.840 -0.023 0.000 0.828 88 L CB 0.332 42.372 42.059 -0.032 0.000 1.101 88 L HN 0.677 nan 8.230 nan 0.000 0.479 89 D N 0.634 121.026 120.400 -0.014 0.000 2.423 89 D HA 0.195 4.835 4.640 -0.000 0.000 0.212 89 D C 0.499 176.795 176.300 -0.007 0.000 1.060 89 D CA 0.387 54.381 54.000 -0.011 0.000 0.872 89 D CB 1.139 41.935 40.800 -0.007 0.000 1.012 89 D HN 0.631 nan 8.370 nan 0.000 0.503 90 G N -0.210 108.588 108.800 -0.005 0.000 2.696 90 G HA2 0.541 4.501 3.960 -0.000 0.000 0.295 90 G HA3 0.541 4.501 3.960 -0.000 0.000 0.295 90 G C -1.575 173.328 174.900 0.004 0.000 1.398 90 G CA -0.351 44.752 45.100 0.006 0.000 0.920 90 G HN -0.084 nan 8.290 nan 0.000 0.492 91 V N 0.598 120.521 119.914 0.016 0.000 2.668 91 V HA 0.503 4.622 4.120 -0.000 0.000 0.304 91 V C -0.654 175.481 176.094 0.068 0.000 1.071 91 V CA -0.656 61.657 62.300 0.021 0.000 0.894 91 V CB 2.027 33.842 31.823 -0.013 0.000 1.008 91 V HN 0.642 nan 8.190 nan 0.000 0.425 92 V N 4.580 124.542 119.914 0.080 0.000 2.313 92 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 92 V C -0.142 176.048 176.094 0.161 0.000 1.017 92 V CA -0.603 61.771 62.300 0.124 0.000 0.823 92 V CB 1.148 33.024 31.823 0.088 0.000 1.010 92 V HN 0.868 nan 8.190 nan 0.000 0.443 93 H N 3.925 123.087 119.070 0.154 0.000 2.723 93 H HA 0.375 4.931 4.556 -0.000 0.000 0.294 93 H C -0.093 175.323 175.328 0.146 0.000 1.079 93 H CA 0.208 56.365 56.048 0.182 0.000 1.411 93 H CB 1.535 31.516 29.762 0.366 0.000 1.439 93 H HN 0.604 nan 8.280 nan 0.000 0.474 94 S N 7.061 122.778 115.700 0.028 0.000 2.569 94 S HA 0.345 4.815 4.470 -0.000 0.000 0.215 94 S C -0.578 174.016 174.600 -0.009 0.000 1.096 94 S CA -0.560 57.691 58.200 0.086 0.000 1.183 94 S CB -0.608 62.649 63.200 0.096 0.000 1.324 94 S HN 0.566 nan 8.310 nan 0.000 0.421 95 I N 1.432 121.914 120.570 -0.147 0.000 2.530 95 I HA 0.781 4.951 4.170 -0.000 0.000 0.297 95 I C 0.359 176.525 176.117 0.083 0.000 1.011 95 I CA -0.816 60.407 61.300 -0.128 0.000 1.107 95 I CB 2.236 40.014 38.000 -0.370 0.000 1.285 95 I HN 0.479 nan 8.210 nan 0.000 0.436 96 G N 5.022 113.882 108.800 0.101 0.000 2.658 96 G HA2 0.538 4.498 3.960 -0.000 0.000 0.301 96 G HA3 0.538 4.498 3.960 -0.000 0.000 0.301 96 G C -2.005 173.005 174.900 0.184 0.000 1.481 96 G CA -0.420 44.769 45.100 0.149 0.000 0.931 96 G HN 0.472 nan 8.290 nan 0.000 0.573 97 F N 1.901 121.842 119.950 -0.015 0.000 2.703 97 F HA 0.847 5.374 4.527 -0.000 0.000 0.308 97 F C -1.599 174.175 175.800 -0.043 0.000 1.126 97 F CA -1.235 56.744 58.000 -0.036 0.000 0.959 97 F CB 2.419 41.392 39.000 -0.045 0.000 1.297 97 F HN 0.708 nan 8.300 nan 0.000 0.441 98 M N 6.857 125.707 119.600 -1.250 0.000 2.265 98 M HA 0.509 4.989 4.480 -0.000 0.000 0.262 98 M C -2.957 172.707 176.300 -1.060 0.000 1.026 98 M CA -1.696 53.063 55.300 -0.901 0.000 0.987 98 M CB 1.647 34.002 32.600 -0.408 0.000 1.937 98 M HN 0.248 nan 8.290 nan 0.000 0.481 99 P HA -0.011 nan 4.420 nan 0.000 0.266 99 P C 0.246 177.412 177.300 -0.223 0.000 1.180 99 P CA 0.139 63.026 63.100 -0.357 0.000 0.765 99 P CB 0.555 32.188 31.700 -0.112 0.000 0.806 100 Q N 1.293 121.029 119.800 -0.106 0.000 2.156 100 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 100 Q C 1.884 177.865 176.000 -0.032 0.000 0.995 100 Q CA 2.204 57.974 55.803 -0.054 0.000 0.877 100 Q CB -1.193 27.542 28.738 -0.005 0.000 0.920 100 Q HN 0.536 nan 8.270 nan 0.000 0.416 101 T N -0.104 114.433 114.554 -0.029 0.000 2.665 101 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 101 T C 1.401 176.121 174.700 0.034 0.000 1.035 101 T CA 1.580 63.677 62.100 -0.005 0.000 1.151 101 T CB -0.435 68.414 68.868 -0.032 0.000 0.862 101 T HN 0.546 nan 8.240 nan 0.000 0.438 102 G N 0.183 108.986 108.800 0.004 0.000 3.327 102 G HA2 0.494 4.454 3.960 -0.000 0.000 0.240 102 G HA3 0.494 4.454 3.960 -0.000 0.000 0.240 102 G C 0.084 175.083 174.900 0.165 0.000 1.222 102 G CA -0.149 45.041 45.100 0.151 0.000 0.871 102 G HN 0.355 nan 8.290 nan 0.000 0.525 103 M N -1.835 117.806 119.600 0.069 0.000 2.755 103 M HA 0.520 5.000 4.480 -0.000 0.000 0.273 103 M C 0.857 177.182 176.300 0.041 0.000 1.278 103 M CA -0.140 55.179 55.300 0.031 0.000 0.819 103 M CB 1.653 34.207 32.600 -0.075 0.000 1.694 103 M HN 0.315 nan 8.290 nan 0.000 0.460 104 G N 0.775 109.597 108.800 0.036 0.000 2.581 104 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.291 104 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.291 104 G C 0.445 175.372 174.900 0.044 0.000 1.277 104 G CA 0.566 45.688 45.100 0.037 0.000 0.959 104 G HN 0.872 nan 8.290 nan 0.000 0.554 105 I N 1.726 122.317 120.570 0.036 0.000 2.700 105 I HA -0.059 4.111 4.170 -0.000 0.000 0.261 105 I C 1.098 177.241 176.117 0.042 0.000 1.219 105 I CA 0.866 62.186 61.300 0.034 0.000 1.463 105 I CB -0.467 37.549 38.000 0.027 0.000 1.092 105 I HN 0.468 nan 8.210 nan 0.000 0.452 106 N N 2.470 121.201 118.700 0.052 0.000 2.497 106 N HA 0.143 4.883 4.740 -0.000 0.000 0.268 106 N C -2.473 173.093 175.510 0.094 0.000 1.171 106 N CA -1.089 52.000 53.050 0.065 0.000 0.948 106 N CB 0.222 38.746 38.487 0.062 0.000 1.069 106 N HN -0.001 nan 8.380 nan 0.000 0.460 107 P HA 0.019 nan 4.420 nan 0.000 0.275 107 P C 0.243 177.657 177.300 0.190 0.000 1.276 107 P CA -0.324 62.840 63.100 0.107 0.000 0.782 107 P CB 0.142 31.895 31.700 0.089 0.000 0.851 108 F N 3.823 123.784 119.950 0.019 0.000 2.074 108 F HA -0.339 4.188 4.527 -0.000 0.000 0.289 108 F C 1.273 177.300 175.800 0.379 0.000 1.055 108 F CA 1.918 59.964 58.000 0.077 0.000 1.286 108 F CB -0.511 38.368 39.000 -0.201 0.000 0.999 108 F HN 0.167 nan 8.300 nan 0.000 0.492 109 F N 0.278 120.361 119.950 0.223 0.000 2.604 109 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 109 F C 1.995 177.844 175.800 0.081 0.000 1.131 109 F CA 0.959 59.039 58.000 0.133 0.000 1.457 109 F CB -0.942 38.152 39.000 0.157 0.000 1.095 109 F HN 0.045 nan 8.300 nan 0.000 0.574 110 D N -0.329 120.224 120.400 0.256 0.000 2.349 110 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 110 D C 0.965 177.309 176.300 0.074 0.000 1.063 110 D CA 0.179 54.264 54.000 0.142 0.000 0.847 110 D CB -0.037 40.835 40.800 0.120 0.000 0.933 110 D HN 0.007 nan 8.370 nan 0.000 0.513 111 A N 2.865 125.728 122.820 0.071 0.000 2.484 111 A HA 0.324 4.644 4.320 -0.000 0.000 0.268 111 A C -2.050 175.440 177.584 -0.157 0.000 1.114 111 A CA -0.839 51.153 52.037 -0.075 0.000 0.780 111 A CB -0.080 18.802 19.000 -0.197 0.000 1.061 111 A HN -0.060 nan 8.150 nan 0.000 0.505 112 P HA 0.021 nan 4.420 nan 0.000 0.275 112 P C 0.322 177.518 177.300 -0.173 0.000 1.227 112 P CA -0.143 62.895 63.100 -0.103 0.000 0.781 112 P CB 0.531 32.192 31.700 -0.065 0.000 0.906 113 Y N 3.670 123.829 120.300 -0.234 0.000 2.151 113 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 113 Y C 2.503 178.271 175.900 -0.220 0.000 1.166 113 Y CA 2.436 60.370 58.100 -0.277 0.000 1.163 113 Y CB -1.150 37.190 38.460 -0.200 0.000 0.974 113 Y HN 0.491 nan 8.280 nan 0.000 0.511 114 A N 0.039 122.739 122.820 -0.200 0.000 1.958 114 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 114 A C 1.995 179.426 177.584 -0.256 0.000 1.178 114 A CA 2.235 54.144 52.037 -0.213 0.000 0.642 114 A CB -0.802 18.150 19.000 -0.080 0.000 0.816 114 A HN 0.578 nan 8.150 nan 0.000 0.453 115 D N -0.401 119.849 120.400 -0.250 0.000 2.085 115 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 115 D C 2.196 178.290 176.300 -0.342 0.000 0.981 115 D CA 1.500 55.364 54.000 -0.226 0.000 0.834 115 D CB -0.722 39.966 40.800 -0.187 0.000 0.992 115 D HN 0.200 nan 8.370 nan 0.000 0.457 116 V N 1.245 120.839 119.914 -0.534 0.000 2.278 116 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 116 V C 2.649 178.409 176.094 -0.555 0.000 1.062 116 V CA 2.136 64.047 62.300 -0.649 0.000 1.038 116 V CB -0.811 30.411 31.823 -1.001 0.000 0.646 116 V HN 0.199 nan 8.190 nan 0.000 0.447 117 S N -0.724 114.478 115.700 -0.830 0.000 2.370 117 S HA -0.312 4.158 4.470 -0.000 0.000 0.226 117 S C 2.151 176.603 174.600 -0.247 0.000 1.033 117 S CA 2.301 60.090 58.200 -0.684 0.000 1.011 117 S CB -0.314 62.394 63.200 -0.821 0.000 0.852 117 S HN 0.646 nan 8.310 nan 0.000 0.457 118 K N -0.047 120.254 120.400 -0.164 0.000 2.057 118 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 118 K C 2.184 178.824 176.600 0.067 0.000 1.050 118 K CA 1.298 57.587 56.287 0.004 0.000 0.935 118 K CB -0.818 31.698 32.500 0.028 0.000 0.715 118 K HN 0.458 nan 8.250 nan 0.000 0.439 119 G N 1.034 109.834 108.800 -0.000 0.000 2.443 119 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 119 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 119 G C 1.448 176.383 174.900 0.058 0.000 1.131 119 G CA 0.531 45.641 45.100 0.016 0.000 0.775 119 G HN 0.249 nan 8.290 nan 0.000 0.547 120 I N -0.683 119.907 120.570 0.033 0.000 2.353 120 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 120 I C 2.366 178.587 176.117 0.174 0.000 1.119 120 I CA 0.838 62.193 61.300 0.091 0.000 1.417 120 I CB -0.301 37.731 38.000 0.055 0.000 1.078 120 I HN 0.277 nan 8.210 nan 0.000 0.421 121 H N 1.103 120.191 119.070 0.030 0.000 2.267 121 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 121 H C 2.383 177.793 175.328 0.138 0.000 1.080 121 H CA 1.994 58.073 56.048 0.052 0.000 1.278 121 H CB 0.191 29.924 29.762 -0.048 0.000 1.365 121 H HN 0.172 nan 8.280 nan 0.000 0.489 122 I N -0.291 120.404 120.570 0.209 0.000 2.193 122 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 122 I C 2.587 178.835 176.117 0.218 0.000 1.084 122 I CA 1.184 62.558 61.300 0.123 0.000 1.365 122 I CB -0.187 37.830 38.000 0.028 0.000 1.064 122 I HN 0.225 nan 8.210 nan 0.000 0.410 123 S N 0.701 116.525 115.700 0.208 0.000 2.345 123 S HA -0.032 4.438 4.470 -0.000 0.000 0.219 123 S C 2.080 176.804 174.600 0.206 0.000 1.031 123 S CA 1.245 59.579 58.200 0.224 0.000 0.984 123 S CB -0.349 62.945 63.200 0.157 0.000 0.874 123 S HN 0.505 nan 8.310 nan 0.000 0.451 124 A N 0.388 123.316 122.820 0.181 0.000 1.881 124 A HA 0.181 4.501 4.320 -0.000 0.000 0.210 124 A C 1.957 179.649 177.584 0.180 0.000 1.239 124 A CA 0.730 52.849 52.037 0.137 0.000 0.629 124 A CB -1.179 17.903 19.000 0.137 0.000 0.906 124 A HN 0.462 nan 8.150 nan 0.000 0.460 125 Y N 2.180 122.553 120.300 0.121 0.000 2.128 125 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 125 Y C 2.814 178.812 175.900 0.163 0.000 1.154 125 Y CA 2.335 60.505 58.100 0.116 0.000 1.149 125 Y CB -0.260 38.245 38.460 0.075 0.000 0.976 125 Y HN 0.415 nan 8.280 nan 0.000 0.505 126 S N -0.998 114.917 115.700 0.358 0.000 2.465 126 S HA -0.303 4.167 4.470 -0.000 0.000 0.241 126 S C 1.822 176.547 174.600 0.210 0.000 1.000 126 S CA 1.248 59.631 58.200 0.304 0.000 0.964 126 S CB -1.242 62.186 63.200 0.379 0.000 0.763 126 S HN 0.669 nan 8.310 nan 0.000 0.512 127 Y N 2.232 122.478 120.300 -0.091 0.000 2.263 127 Y HA 0.169 4.719 4.550 -0.000 0.000 0.292 127 Y C 2.581 178.385 175.900 -0.159 0.000 1.130 127 Y CA 0.615 58.559 58.100 -0.259 0.000 1.179 127 Y CB -0.850 37.348 38.460 -0.437 0.000 0.998 127 Y HN 0.349 nan 8.280 nan 0.000 0.532 128 A N -0.986 121.725 122.820 -0.182 0.000 1.898 128 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 128 A C 2.372 179.793 177.584 -0.271 0.000 1.181 128 A CA 1.703 53.580 52.037 -0.266 0.000 0.620 128 A CB -1.002 17.800 19.000 -0.332 0.000 0.819 128 A HN 0.458 nan 8.150 nan 0.000 0.442 129 S N 0.061 115.589 115.700 -0.287 0.000 2.354 129 S HA -0.235 4.235 4.470 -0.000 0.000 0.219 129 S C 2.060 176.614 174.600 -0.076 0.000 1.035 129 S CA 1.915 60.042 58.200 -0.121 0.000 1.037 129 S CB -0.519 62.691 63.200 0.017 0.000 0.956 129 S HN 0.563 nan 8.310 nan 0.000 0.428 130 M N 1.196 120.765 119.600 -0.052 0.000 2.106 130 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 130 M C 2.523 178.740 176.300 -0.139 0.000 1.068 130 M CA 1.642 56.911 55.300 -0.053 0.000 1.100 130 M CB -0.709 31.904 32.600 0.022 0.000 1.351 130 M HN 0.448 nan 8.290 nan 0.000 0.404 131 A N 0.312 122.987 122.820 -0.242 0.000 1.865 131 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 131 A C 2.145 179.621 177.584 -0.180 0.000 1.191 131 A CA 2.122 54.004 52.037 -0.259 0.000 0.623 131 A CB -0.765 18.037 19.000 -0.329 0.000 0.826 131 A HN 0.469 nan 8.150 nan 0.000 0.444 132 K N -0.377 119.940 120.400 -0.138 0.000 2.032 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 132 K C 2.176 178.727 176.600 -0.081 0.000 1.048 132 K CA 1.460 57.696 56.287 -0.085 0.000 0.927 132 K CB -0.363 32.104 32.500 -0.054 0.000 0.712 132 K HN 0.371 nan 8.250 nan 0.000 0.441 133 A N 0.906 123.685 122.820 -0.068 0.000 1.902 133 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 133 A C 1.945 179.482 177.584 -0.078 0.000 1.181 133 A CA 1.302 53.310 52.037 -0.049 0.000 0.623 133 A CB -0.334 18.654 19.000 -0.020 0.000 0.818 133 A HN 0.347 nan 8.150 nan 0.000 0.443 134 L N -0.915 120.243 121.223 -0.109 0.000 2.607 134 L HA 0.160 4.500 4.340 -0.000 0.000 0.228 134 L C 1.822 178.574 176.870 -0.197 0.000 1.123 134 L CA -0.253 54.514 54.840 -0.121 0.000 0.890 134 L CB 0.186 42.188 42.059 -0.094 0.000 1.103 134 L HN 0.230 nan 8.230 nan 0.000 0.468 135 L N 0.776 121.821 121.223 -0.297 0.000 2.162 135 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 135 L C -0.454 175.985 176.870 -0.718 0.000 1.086 135 L CA 1.503 56.001 54.840 -0.571 0.000 0.778 135 L CB -1.204 40.423 42.059 -0.720 0.000 0.928 135 L HN 0.076 nan 8.230 nan 0.000 0.446 136 P HA -0.083 nan 4.420 nan 0.000 0.225 136 P C 1.157 178.397 177.300 -0.101 0.000 1.148 136 P CA 1.282 64.278 63.100 -0.173 0.000 0.779 136 P CB -0.138 31.536 31.700 -0.044 0.000 0.780 137 I N -6.324 114.171 120.570 -0.124 0.000 3.856 137 I HA 0.363 4.533 4.170 -0.000 0.000 0.333 137 I C 0.127 176.196 176.117 -0.079 0.000 1.525 137 I CA -0.098 61.158 61.300 -0.072 0.000 1.173 137 I CB -0.387 37.581 38.000 -0.053 0.000 1.175 137 I HN -0.242 nan 8.210 nan 0.000 0.424 138 M N 1.905 121.437 119.600 -0.112 0.000 2.181 138 M HA 0.397 4.877 4.480 -0.000 0.000 0.323 138 M C -0.567 175.718 176.300 -0.026 0.000 1.004 138 M CA -0.288 54.961 55.300 -0.086 0.000 0.941 138 M CB 1.750 34.264 32.600 -0.144 0.000 1.579 138 M HN 0.256 nan 8.290 nan 0.000 0.427 139 N N 3.906 122.601 118.700 -0.008 0.000 2.453 139 N HA 0.193 4.933 4.740 -0.000 0.000 0.253 139 N C -2.524 173.001 175.510 0.025 0.000 1.252 139 N CA -0.947 52.110 53.050 0.012 0.000 0.917 139 N CB 0.218 38.706 38.487 0.002 0.000 1.117 139 N HN 0.303 nan 8.380 nan 0.000 0.442 140 P HA 0.045 nan 4.420 nan 0.000 0.268 140 P C 0.689 177.994 177.300 0.008 0.000 1.208 140 P CA 0.441 63.560 63.100 0.032 0.000 0.777 140 P CB 0.454 32.168 31.700 0.024 0.000 0.875 141 G N 0.630 109.433 108.800 0.005 0.000 2.162 141 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 141 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 141 G C 0.682 175.575 174.900 -0.012 0.000 0.976 141 G CA 0.024 45.116 45.100 -0.014 0.000 0.655 141 G HN 0.890 nan 8.290 nan 0.000 0.533 142 G N -0.829 107.971 108.800 0.000 0.000 2.570 142 G HA2 0.639 4.599 3.960 -0.000 0.000 0.276 142 G HA3 0.639 4.599 3.960 -0.000 0.000 0.276 142 G C 0.200 175.103 174.900 0.004 0.000 1.346 142 G CA 0.834 45.933 45.100 -0.002 0.000 1.034 142 G HN 1.726 nan 8.290 nan 0.000 0.512 143 S N -1.403 114.301 115.700 0.006 0.000 2.584 143 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 143 S C -1.050 173.566 174.600 0.027 0.000 1.162 143 S CA -0.807 57.406 58.200 0.021 0.000 0.951 143 S CB 0.600 63.817 63.200 0.028 0.000 1.108 143 S HN 0.521 nan 8.310 nan 0.000 0.464 144 I N 4.465 125.058 120.570 0.039 0.000 2.412 144 I HA 0.725 4.895 4.170 -0.000 0.000 0.296 144 I C -0.080 176.124 176.117 0.145 0.000 0.987 144 I CA -1.048 60.288 61.300 0.059 0.000 1.180 144 I CB 1.864 39.855 38.000 -0.015 0.000 1.340 144 I HN 0.583 nan 8.210 nan 0.000 0.455 145 V N 2.928 122.955 119.914 0.189 0.000 3.007 145 V HA 1.011 5.131 4.120 -0.000 0.000 0.311 145 V C -0.542 175.711 176.094 0.266 0.000 1.120 145 V CA -0.224 62.194 62.300 0.197 0.000 0.980 145 V CB 1.878 33.771 31.823 0.117 0.000 1.033 145 V HN 0.830 nan 8.190 nan 0.000 0.429 146 G N 4.287 113.166 108.800 0.133 0.000 2.563 146 G HA2 0.646 4.606 3.960 -0.000 0.000 0.302 146 G HA3 0.646 4.606 3.960 -0.000 0.000 0.302 146 G C -0.993 173.924 174.900 0.028 0.000 1.301 146 G CA -1.088 44.047 45.100 0.057 0.000 0.965 146 G HN 0.679 nan 8.290 nan 0.000 0.480 147 M N 1.692 121.350 119.600 0.096 0.000 2.188 147 M HA 0.437 4.917 4.480 -0.000 0.000 0.357 147 M C -0.929 175.413 176.300 0.071 0.000 1.204 147 M CA -0.829 54.528 55.300 0.094 0.000 1.095 147 M CB 1.205 33.888 32.600 0.139 0.000 1.604 147 M HN 0.591 nan 8.290 nan 0.000 0.464 148 D N 1.756 122.194 120.400 0.063 0.000 2.645 148 D HA 0.522 5.162 4.640 -0.000 0.000 0.228 148 D C -2.030 174.367 176.300 0.161 0.000 1.148 148 D CA -0.375 53.668 54.000 0.071 0.000 0.860 148 D CB 1.869 42.644 40.800 -0.041 0.000 1.548 148 D HN 0.463 nan 8.370 nan 0.000 0.460 149 F N 1.927 121.876 119.950 -0.003 0.000 2.460 149 F HA 0.219 4.746 4.527 -0.000 0.000 0.341 149 F C -0.042 175.741 175.800 -0.029 0.000 1.130 149 F CA -1.016 56.937 58.000 -0.079 0.000 0.962 149 F CB 1.178 40.014 39.000 -0.274 0.000 1.171 149 F HN 0.176 nan 8.300 nan 0.000 0.436 150 D N 8.301 128.504 120.400 -0.328 0.000 3.304 150 D HA -0.085 4.555 4.640 -0.000 0.000 0.241 150 D C -1.775 174.426 176.300 -0.164 0.000 1.310 150 D CA -0.444 53.435 54.000 -0.201 0.000 0.884 150 D CB 0.849 41.522 40.800 -0.212 0.000 1.167 150 D HN 0.265 nan 8.370 nan 0.000 0.598 151 P HA 0.029 nan 4.420 nan 0.000 0.266 151 P C 0.866 178.174 177.300 0.013 0.000 1.381 151 P CA -0.055 63.064 63.100 0.032 0.000 0.940 151 P CB 0.110 31.866 31.700 0.094 0.000 1.435 152 S N -0.180 115.513 115.700 -0.011 0.000 2.469 152 S HA -0.038 4.432 4.470 -0.000 0.000 0.238 152 S C 0.930 175.516 174.600 -0.024 0.000 0.998 152 S CA 0.233 58.427 58.200 -0.009 0.000 0.957 152 S CB -0.534 62.659 63.200 -0.012 0.000 0.764 152 S HN 0.151 nan 8.310 nan 0.000 0.514 153 R N 0.252 120.729 120.500 -0.037 0.000 2.673 153 R HA 0.688 5.028 4.340 -0.000 0.000 0.281 153 R C -0.782 175.495 176.300 -0.038 0.000 0.991 153 R CA -0.366 55.707 56.100 -0.044 0.000 0.896 153 R CB 1.866 32.131 30.300 -0.059 0.000 1.201 153 R HN 0.217 nan 8.270 nan 0.000 0.457 154 A N 3.978 126.764 122.820 -0.055 0.000 2.425 154 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 154 A C 0.271 177.829 177.584 -0.044 0.000 1.077 154 A CA -0.016 51.979 52.037 -0.070 0.000 0.781 154 A CB 0.290 19.207 19.000 -0.139 0.000 1.020 154 A HN 0.773 nan 8.150 nan 0.000 0.494 155 M N 0.433 120.023 119.600 -0.018 0.000 2.622 155 M HA 0.662 5.142 4.480 -0.000 0.000 0.276 155 M C -2.987 173.321 176.300 0.014 0.000 1.265 155 M CA -1.979 53.333 55.300 0.019 0.000 0.850 155 M CB 1.194 33.848 32.600 0.090 0.000 1.720 155 M HN 0.308 nan 8.290 nan 0.000 0.465 156 P HA 0.605 nan 4.420 nan 0.000 0.276 156 P C 0.222 177.570 177.300 0.079 0.000 1.244 156 P CA 0.478 63.590 63.100 0.021 0.000 0.801 156 P CB 1.256 32.964 31.700 0.014 0.000 1.006 157 A N 0.464 123.327 122.820 0.071 0.000 1.282 157 A HA -0.376 3.944 4.320 -0.000 0.000 0.222 157 A C 1.746 179.410 177.584 0.133 0.000 0.460 157 A CA 1.641 53.735 52.037 0.095 0.000 1.096 157 A CB -2.853 16.207 19.000 0.100 0.000 1.470 157 A HN 0.516 nan 8.150 nan 0.000 0.723 158 Y N 1.836 122.160 120.300 0.040 0.000 2.384 158 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 158 Y C 1.701 177.650 175.900 0.081 0.000 1.152 158 Y CA 2.007 60.138 58.100 0.053 0.000 1.258 158 Y CB -0.205 38.312 38.460 0.095 0.000 0.979 158 Y HN 0.722 nan 8.280 nan 0.000 0.549 159 N N -1.291 117.509 118.700 0.167 0.000 1.167 159 N HA -0.401 4.339 4.740 -0.000 0.000 0.140 159 N C 0.917 176.516 175.510 0.149 0.000 0.473 159 N CA 2.316 55.433 53.050 0.113 0.000 0.991 159 N CB -1.675 36.913 38.487 0.167 0.000 1.437 159 N HN 0.532 nan 8.380 nan 0.000 0.473 160 W N 0.279 121.696 121.300 0.196 0.000 2.699 160 W HA 0.109 4.769 4.660 -0.000 0.000 0.249 160 W C 2.484 179.031 176.519 0.048 0.000 1.280 160 W CA 0.378 57.807 57.345 0.141 0.000 1.345 160 W CB -0.193 29.276 29.460 0.015 0.000 1.128 160 W HN 0.362 nan 8.180 nan 0.000 0.642 161 M N -0.091 119.593 119.600 0.140 0.000 2.200 161 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 161 M C 1.981 178.403 176.300 0.204 0.000 1.066 161 M CA 1.877 57.175 55.300 -0.003 0.000 1.127 161 M CB -0.891 31.402 32.600 -0.513 0.000 1.379 161 M HN -0.250 nan 8.290 nan 0.000 0.420 162 T N -0.359 114.384 114.554 0.315 0.000 2.720 162 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 162 T C 1.832 176.673 174.700 0.235 0.000 1.037 162 T CA 1.805 64.110 62.100 0.341 0.000 1.144 162 T CB -0.607 68.429 68.868 0.279 0.000 0.864 162 T HN 0.239 nan 8.240 nan 0.000 0.444 163 V N 1.578 121.636 119.914 0.241 0.000 2.407 163 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 163 V C 2.845 179.092 176.094 0.254 0.000 1.055 163 V CA 1.597 64.057 62.300 0.267 0.000 1.049 163 V CB -1.145 30.932 31.823 0.424 0.000 0.662 163 V HN 0.547 nan 8.190 nan 0.000 0.455 164 A N -0.462 122.506 122.820 0.248 0.000 1.930 164 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 164 A C 2.259 179.940 177.584 0.161 0.000 1.175 164 A CA 1.421 53.571 52.037 0.188 0.000 0.627 164 A CB -0.322 18.769 19.000 0.150 0.000 0.815 164 A HN 0.397 nan 8.150 nan 0.000 0.443 165 K N 0.352 120.862 120.400 0.184 0.000 2.103 165 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 165 K C 2.209 178.874 176.600 0.108 0.000 1.052 165 K CA 1.282 57.662 56.287 0.155 0.000 0.945 165 K CB -0.728 31.908 32.500 0.227 0.000 0.722 165 K HN 0.440 nan 8.250 nan 0.000 0.443 166 S N 1.433 117.206 115.700 0.123 0.000 2.370 166 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 166 S C 2.116 176.772 174.600 0.093 0.000 1.033 166 S CA 1.360 59.619 58.200 0.097 0.000 1.011 166 S CB -0.253 63.011 63.200 0.106 0.000 0.852 166 S HN 0.444 nan 8.310 nan 0.000 0.457 167 A N 1.476 124.363 122.820 0.113 0.000 1.858 167 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 167 A C 2.149 179.778 177.584 0.076 0.000 1.190 167 A CA 1.407 53.508 52.037 0.106 0.000 0.617 167 A CB -0.894 18.183 19.000 0.128 0.000 0.827 167 A HN 0.453 nan 8.150 nan 0.000 0.443 168 L N -0.309 120.945 121.223 0.052 0.000 2.043 168 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 168 L C 2.511 179.342 176.870 -0.064 0.000 1.075 168 L CA 2.287 57.109 54.840 -0.029 0.000 0.752 168 L CB -0.391 41.625 42.059 -0.071 0.000 0.891 168 L HN 0.533 nan 8.230 nan 0.000 0.432 169 E N -1.030 119.154 120.200 -0.027 0.000 2.085 169 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 169 E C 2.264 178.885 176.600 0.035 0.000 0.994 169 E CA 1.421 57.806 56.400 -0.025 0.000 0.801 169 E CB -0.126 29.569 29.700 -0.008 0.000 0.743 169 E HN 0.452 nan 8.360 nan 0.000 0.453 170 S N 0.061 115.809 115.700 0.082 0.000 2.356 170 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 170 S C 2.150 176.891 174.600 0.237 0.000 1.032 170 S CA 0.891 59.188 58.200 0.162 0.000 1.005 170 S CB -0.127 63.163 63.200 0.151 0.000 0.867 170 S HN 0.066 nan 8.310 nan 0.000 0.449 171 V N 2.772 122.779 119.914 0.155 0.000 2.324 171 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 171 V C 2.391 178.619 176.094 0.223 0.000 1.060 171 V CA 2.246 64.651 62.300 0.174 0.000 1.042 171 V CB -1.138 30.752 31.823 0.111 0.000 0.650 171 V HN 0.577 nan 8.190 nan 0.000 0.450 172 N N 0.661 119.429 118.700 0.113 0.000 2.069 172 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 172 N C 1.920 177.513 175.510 0.139 0.000 1.031 172 N CA 1.934 55.055 53.050 0.118 0.000 0.852 172 N CB -0.280 38.172 38.487 -0.058 0.000 1.018 172 N HN 0.455 nan 8.380 nan 0.000 0.423 173 R N -1.337 119.217 120.500 0.089 0.000 2.127 173 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 173 R C 1.990 178.251 176.300 -0.065 0.000 1.134 173 R CA 1.442 57.538 56.100 -0.006 0.000 0.975 173 R CB -0.441 29.817 30.300 -0.070 0.000 0.865 173 R HN 0.287 nan 8.270 nan 0.000 0.447 174 F N -0.360 119.618 119.950 0.047 0.000 2.187 174 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 174 F C 2.275 178.100 175.800 0.042 0.000 1.091 174 F CA 0.848 58.872 58.000 0.040 0.000 1.308 174 F CB -0.259 38.763 39.000 0.036 0.000 1.030 174 F HN -0.242 nan 8.300 nan 0.000 0.487 175 V N -0.110 119.938 119.914 0.224 0.000 2.594 175 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 175 V C 2.467 178.614 176.094 0.088 0.000 1.069 175 V CA 1.631 64.006 62.300 0.126 0.000 1.082 175 V CB -1.266 30.620 31.823 0.105 0.000 0.680 175 V HN 0.360 nan 8.190 nan 0.000 0.469 176 A N -0.117 122.751 122.820 0.081 0.000 1.969 176 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 176 A C 2.383 179.982 177.584 0.025 0.000 1.169 176 A CA 1.395 53.459 52.037 0.045 0.000 0.635 176 A CB -0.398 18.615 19.000 0.022 0.000 0.810 176 A HN 0.508 nan 8.150 nan 0.000 0.445 177 R N -0.309 120.197 120.500 0.009 0.000 2.070 177 R HA -0.120 4.220 4.340 -0.000 0.000 0.233 177 R C 2.037 178.358 176.300 0.036 0.000 1.137 177 R CA 1.483 57.582 56.100 -0.002 0.000 0.945 177 R CB -0.340 29.955 30.300 -0.010 0.000 0.845 177 R HN 0.482 nan 8.270 nan 0.000 0.430 178 E N 0.697 120.943 120.200 0.075 0.000 2.072 178 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 178 E C 2.031 178.735 176.600 0.173 0.000 0.985 178 E CA 1.297 57.763 56.400 0.110 0.000 0.801 178 E CB -0.336 29.444 29.700 0.134 0.000 0.750 178 E HN 0.336 nan 8.360 nan 0.000 0.452 179 A N 1.334 124.242 122.820 0.148 0.000 1.940 179 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 179 A C 2.510 180.187 177.584 0.155 0.000 1.176 179 A CA 1.984 54.125 52.037 0.173 0.000 0.631 179 A CB -1.165 17.882 19.000 0.078 0.000 0.814 179 A HN 0.342 nan 8.150 nan 0.000 0.446 180 G N -0.107 108.738 108.800 0.075 0.000 2.442 180 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 180 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 180 G C 1.618 176.519 174.900 0.003 0.000 1.141 180 G CA 1.139 46.259 45.100 0.033 0.000 0.763 180 G HN 0.622 nan 8.290 nan 0.000 0.554 181 K N -0.487 119.886 120.400 -0.045 0.000 2.113 181 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 181 K C 1.942 178.398 176.600 -0.240 0.000 1.047 181 K CA 1.397 57.573 56.287 -0.185 0.000 0.928 181 K CB -0.313 31.995 32.500 -0.320 0.000 0.716 181 K HN 0.514 nan 8.250 nan 0.000 0.446 182 Y N 0.104 120.397 120.300 -0.011 0.000 2.529 182 Y HA 0.122 4.672 4.550 -0.000 0.000 0.290 182 Y C 1.209 177.100 175.900 -0.014 0.000 1.177 182 Y CA 0.318 58.410 58.100 -0.013 0.000 1.305 182 Y CB 0.312 38.763 38.460 -0.015 0.000 1.047 182 Y HN 0.220 nan 8.280 nan 0.000 0.522 183 G N 0.760 109.612 108.800 0.086 0.000 2.256 183 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.272 183 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.272 183 G C -0.546 174.386 174.900 0.054 0.000 1.076 183 G CA 0.211 45.340 45.100 0.048 0.000 0.882 183 G HN 0.173 nan 8.290 nan 0.000 0.497 184 V N -0.933 119.023 119.914 0.071 0.000 3.001 184 V HA 0.795 4.915 4.120 -0.000 0.000 0.314 184 V C 0.362 176.481 176.094 0.043 0.000 1.099 184 V CA -1.210 61.121 62.300 0.053 0.000 0.989 184 V CB 2.151 34.009 31.823 0.059 0.000 1.040 184 V HN 0.435 nan 8.190 nan 0.000 0.434 185 R N 0.977 121.497 120.500 0.033 0.000 2.589 185 R HA 0.737 5.077 4.340 -0.000 0.000 0.293 185 R C -0.712 175.617 176.300 0.048 0.000 0.963 185 R CA -0.276 55.846 56.100 0.036 0.000 0.905 185 R CB 1.909 32.227 30.300 0.029 0.000 1.144 185 R HN 0.728 nan 8.270 nan 0.000 0.459 186 S N 2.133 117.872 115.700 0.066 0.000 2.561 186 S HA 0.552 5.022 4.470 -0.000 0.000 0.303 186 S C -1.241 173.428 174.600 0.115 0.000 1.110 186 S CA -0.733 57.538 58.200 0.118 0.000 1.034 186 S CB 0.524 63.811 63.200 0.145 0.000 1.010 186 S HN 0.610 nan 8.310 nan 0.000 0.482 187 N N 2.813 121.586 118.700 0.122 0.000 2.396 187 N HA 0.479 5.219 4.740 -0.000 0.000 0.275 187 N C -1.941 173.572 175.510 0.006 0.000 1.218 187 N CA -0.611 52.465 53.050 0.043 0.000 0.812 187 N CB 1.526 40.029 38.487 0.027 0.000 1.592 187 N HN 0.382 nan 8.380 nan 0.000 0.480 188 L N 0.997 122.174 121.223 -0.077 0.000 2.331 188 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 188 L C -0.078 176.729 176.870 -0.104 0.000 1.022 188 L CA -0.906 53.865 54.840 -0.114 0.000 0.812 188 L CB 1.597 43.548 42.059 -0.180 0.000 1.257 188 L HN 0.268 nan 8.230 nan 0.000 0.435 189 V N 2.615 122.495 119.914 -0.055 0.000 2.294 189 V HA 0.530 4.650 4.120 -0.000 0.000 0.272 189 V C 0.407 176.474 176.094 -0.044 0.000 1.027 189 V CA -0.900 61.375 62.300 -0.042 0.000 0.823 189 V CB 1.102 32.948 31.823 0.037 0.000 1.030 189 V HN 0.855 nan 8.190 nan 0.000 0.457 190 A N 4.924 127.654 122.820 -0.151 0.000 2.410 190 A HA 0.716 5.036 4.320 -0.000 0.000 0.292 190 A C 0.631 178.240 177.584 0.041 0.000 1.232 190 A CA 0.172 52.149 52.037 -0.099 0.000 0.893 190 A CB -0.022 18.799 19.000 -0.297 0.000 1.131 190 A HN 1.107 nan 8.150 nan 0.000 0.530 191 A N 2.682 125.570 122.820 0.114 0.000 2.295 191 A HA 0.769 5.089 4.320 -0.000 0.000 0.318 191 A C 0.790 178.398 177.584 0.041 0.000 1.134 191 A CA 0.029 52.147 52.037 0.134 0.000 0.827 191 A CB 0.583 19.707 19.000 0.206 0.000 1.136 191 A HN 1.407 nan 8.150 nan 0.000 0.493 192 G N 0.451 109.020 108.800 -0.386 0.000 2.599 192 G HA2 0.515 4.475 3.960 -0.000 0.000 0.264 192 G HA3 0.515 4.475 3.960 -0.000 0.000 0.264 192 G C -2.580 172.046 174.900 -0.457 0.000 1.200 192 G CA -1.213 43.223 45.100 -1.107 0.000 0.896 192 G HN 0.550 nan 8.290 nan 0.000 0.536 193 P HA 0.216 nan 4.420 nan 0.000 0.267 193 P C -0.496 176.871 177.300 0.112 0.000 1.200 193 P CA 0.127 63.035 63.100 -0.321 0.000 0.772 193 P CB 1.006 32.465 31.700 -0.403 0.000 0.855 194 I N 1.979 122.567 120.570 0.030 0.000 2.769 194 I HA 0.276 4.446 4.170 -0.000 0.000 0.298 194 I C 0.736 176.860 176.117 0.013 0.000 1.128 194 I CA -0.895 60.442 61.300 0.061 0.000 1.031 194 I CB 2.375 40.424 38.000 0.082 0.000 1.235 194 I HN 0.224 nan 8.210 nan 0.000 0.423 195 R N 2.835 123.336 120.500 0.003 0.000 2.612 195 R HA 0.275 4.615 4.340 -0.000 0.000 0.273 195 R C -0.308 176.003 176.300 0.018 0.000 1.376 195 R CA -0.011 56.091 56.100 0.004 0.000 1.171 195 R CB 0.182 30.480 30.300 -0.004 0.000 1.151 195 R HN 0.546 nan 8.270 nan 0.000 0.560 196 T N 2.351 116.919 114.554 0.024 0.000 2.902 196 T HA 0.128 4.478 4.350 -0.000 0.000 0.280 196 T C 2.054 176.769 174.700 0.024 0.000 0.992 196 T CA -0.677 61.444 62.100 0.035 0.000 1.015 196 T CB 0.944 69.838 68.868 0.044 0.000 1.044 196 T HN 0.514 nan 8.240 nan 0.000 0.520 197 L N 0.229 121.466 121.223 0.023 0.000 2.082 197 L HA -0.148 4.192 4.340 -0.000 0.000 0.223 197 L C 1.393 178.274 176.870 0.018 0.000 1.086 197 L CA 1.961 56.810 54.840 0.016 0.000 0.793 197 L CB -0.737 41.331 42.059 0.016 0.000 0.896 197 L HN 0.602 nan 8.230 nan 0.000 0.441 198 A N -2.076 120.759 122.820 0.024 0.000 2.758 198 A HA 0.592 4.912 4.320 -0.000 0.000 0.223 198 A C 0.169 177.763 177.584 0.018 0.000 0.877 198 A CA -0.271 51.778 52.037 0.021 0.000 1.152 198 A CB -0.029 18.985 19.000 0.024 0.000 1.239 198 A HN 0.339 nan 8.150 nan 0.000 0.470 221 G N 2.166 111.064 108.800 0.164 0.000 2.717 221 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.224 221 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.224 221 G C 1.099 176.075 174.900 0.128 0.000 1.088 221 G CA 1.163 46.331 45.100 0.114 0.000 0.734 221 G HN 0.463 nan 8.290 nan 0.000 0.616 222 W N 0.931 122.251 121.300 0.034 0.000 2.355 222 W HA -0.113 4.547 4.660 -0.000 0.000 0.309 222 W C 2.099 178.662 176.519 0.074 0.000 1.206 222 W CA 1.804 59.154 57.345 0.008 0.000 1.284 222 W CB -0.367 29.086 29.460 -0.012 0.000 1.145 222 W HN 0.405 nan 8.180 nan 0.000 0.502 223 D N -0.541 120.100 120.400 0.401 0.000 2.144 223 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 223 D C 2.172 178.566 176.300 0.156 0.000 0.978 223 D CA 1.508 55.699 54.000 0.318 0.000 0.833 223 D CB -0.109 40.855 40.800 0.274 0.000 0.961 223 D HN 0.159 nan 8.370 nan 0.000 0.470 224 Q N -0.220 119.643 119.800 0.106 0.000 1.993 224 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 224 Q C 2.394 178.387 176.000 -0.011 0.000 0.984 224 Q CA 1.214 57.042 55.803 0.041 0.000 0.837 224 Q CB -0.025 28.731 28.738 0.030 0.000 0.902 224 Q HN 0.217 nan 8.270 nan 0.000 0.423 225 R N 0.273 120.733 120.500 -0.067 0.000 2.127 225 R HA -0.014 4.326 4.340 -0.000 0.000 0.238 225 R C 0.526 176.733 176.300 -0.155 0.000 1.134 225 R CA 0.564 56.570 56.100 -0.156 0.000 0.975 225 R CB -0.278 29.850 30.300 -0.287 0.000 0.865 225 R HN 0.114 nan 8.270 nan 0.000 0.447 226 A N 2.094 124.851 122.820 -0.106 0.000 2.476 226 A HA 0.141 4.461 4.320 -0.000 0.000 0.275 226 A C -1.713 175.871 177.584 0.001 0.000 1.133 226 A CA -1.124 50.889 52.037 -0.040 0.000 0.797 226 A CB 0.274 19.348 19.000 0.124 0.000 1.081 226 A HN 0.003 nan 8.150 nan 0.000 0.510 227 P HA -0.198 nan 4.420 nan 0.000 0.216 227 P C 0.945 178.260 177.300 0.024 0.000 1.150 227 P CA 1.450 64.542 63.100 -0.013 0.000 0.843 227 P CB -0.046 31.635 31.700 -0.032 0.000 0.787 228 I N -5.651 114.954 120.570 0.057 0.000 3.904 228 I HA 0.427 4.597 4.170 -0.000 0.000 0.333 228 I C 0.861 177.049 176.117 0.117 0.000 1.361 228 I CA -0.262 61.085 61.300 0.078 0.000 1.116 228 I CB -0.835 37.217 38.000 0.086 0.000 1.028 228 I HN -0.057 nan 8.210 nan 0.000 0.398 229 G N 1.728 110.609 108.800 0.136 0.000 2.804 229 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.230 229 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.230 229 G C -1.135 173.979 174.900 0.357 0.000 1.386 229 G CA 0.011 45.227 45.100 0.193 0.000 0.875 229 G HN 0.615 nan 8.290 nan 0.000 0.557 230 W N 0.978 122.356 121.300 0.129 0.000 4.020 230 W HA 0.503 5.163 4.660 -0.000 0.000 0.293 230 W C -1.613 174.975 176.519 0.115 0.000 1.236 230 W CA -0.843 56.602 57.345 0.166 0.000 1.265 230 W CB 1.395 31.060 29.460 0.343 0.000 1.248 230 W HN 0.832 nan 8.180 nan 0.000 0.501 231 N N 5.095 123.414 118.700 -0.635 0.000 2.419 231 N HA 0.300 5.040 4.740 -0.000 0.000 0.277 231 N C 0.897 175.954 175.510 -0.755 0.000 1.006 231 N CA -0.276 52.484 53.050 -0.484 0.000 0.923 231 N CB 1.290 39.581 38.487 -0.328 0.000 1.140 231 N HN 0.481 nan 8.380 nan 0.000 0.488 232 M N 1.387 120.809 119.600 -0.297 0.000 2.502 232 M HA 0.272 4.752 4.480 -0.000 0.000 0.243 232 M C 0.427 176.660 176.300 -0.111 0.000 1.130 232 M CA 0.587 55.821 55.300 -0.109 0.000 1.055 232 M CB 0.273 32.948 32.600 0.124 0.000 1.457 232 M HN 0.205 nan 8.290 nan 0.000 0.488 233 K N 0.717 121.034 120.400 -0.139 0.000 2.426 233 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 233 K C -0.260 176.245 176.600 -0.158 0.000 1.028 233 K CA 0.223 56.446 56.287 -0.107 0.000 1.047 233 K CB 0.212 32.667 32.500 -0.075 0.000 0.821 233 K HN 0.273 nan 8.250 nan 0.000 0.513 234 D N 0.096 120.347 120.400 -0.249 0.000 2.440 234 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 234 D C -0.342 175.755 176.300 -0.338 0.000 1.084 234 D CA -0.398 53.428 54.000 -0.290 0.000 0.843 234 D CB 1.592 42.221 40.800 -0.284 0.000 1.097 234 D HN 0.043 nan 8.370 nan 0.000 0.531 235 A N 2.861 125.481 122.820 -0.334 0.000 2.345 235 A HA 0.122 4.442 4.320 -0.000 0.000 0.225 235 A C 1.645 179.136 177.584 -0.156 0.000 1.243 235 A CA 0.095 52.000 52.037 -0.219 0.000 0.875 235 A CB -0.024 18.886 19.000 -0.151 0.000 0.929 235 A HN 0.550 nan 8.150 nan 0.000 0.502 236 T N 1.396 115.836 114.554 -0.190 0.000 2.777 236 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 236 T C -0.377 174.313 174.700 -0.018 0.000 1.040 236 T CA 1.656 63.708 62.100 -0.080 0.000 1.141 236 T CB -1.025 67.795 68.868 -0.080 0.000 0.868 236 T HN 0.351 nan 8.240 nan 0.000 0.444 237 P HA -0.053 nan 4.420 nan 0.000 0.216 237 P C 1.622 178.989 177.300 0.111 0.000 1.150 237 P CA 0.625 63.748 63.100 0.039 0.000 0.843 237 P CB -0.218 31.497 31.700 0.025 0.000 0.787 238 V N -0.020 119.971 119.914 0.129 0.000 2.307 238 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 238 V C 2.462 178.633 176.094 0.129 0.000 1.045 238 V CA 2.205 64.608 62.300 0.171 0.000 1.024 238 V CB -1.713 30.230 31.823 0.199 0.000 0.651 238 V HN 0.099 nan 8.190 nan 0.000 0.449 239 A N -0.417 122.469 122.820 0.110 0.000 1.933 239 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 239 A C 2.287 179.922 177.584 0.085 0.000 1.175 239 A CA 1.893 53.992 52.037 0.104 0.000 0.628 239 A CB -0.428 18.643 19.000 0.118 0.000 0.814 239 A HN 0.528 nan 8.150 nan 0.000 0.444 240 K N -0.848 119.597 120.400 0.076 0.000 2.097 240 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 240 K C 2.102 178.750 176.600 0.080 0.000 1.049 240 K CA 1.751 58.078 56.287 0.067 0.000 0.933 240 K CB -0.298 32.234 32.500 0.054 0.000 0.717 240 K HN 0.519 nan 8.250 nan 0.000 0.442 241 T N 0.890 115.501 114.554 0.096 0.000 2.668 241 T HA -0.117 4.233 4.350 -0.000 0.000 0.262 241 T C 2.010 176.765 174.700 0.092 0.000 1.045 241 T CA 1.294 63.454 62.100 0.101 0.000 1.152 241 T CB -0.319 68.621 68.868 0.121 0.000 0.864 241 T HN -0.078 nan 8.240 nan 0.000 0.419 242 V N 1.267 121.237 119.914 0.093 0.000 2.278 242 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 242 V C 2.894 179.037 176.094 0.082 0.000 1.062 242 V CA 1.703 64.055 62.300 0.087 0.000 1.038 242 V CB -0.931 30.948 31.823 0.093 0.000 0.646 242 V HN 0.634 nan 8.190 nan 0.000 0.447 243 C N 0.045 119.393 119.300 0.080 0.000 2.429 243 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 243 C C 3.044 178.091 174.990 0.094 0.000 1.262 243 C CA 0.664 59.729 59.018 0.078 0.000 1.733 243 C CB -1.439 26.342 27.740 0.069 0.000 2.010 243 C HN 0.653 nan 8.230 nan 0.000 0.483 244 A N -0.403 122.477 122.820 0.100 0.000 2.125 244 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 244 A C 1.842 179.498 177.584 0.120 0.000 1.156 244 A CA 1.395 53.505 52.037 0.122 0.000 0.671 244 A CB -0.335 18.729 19.000 0.107 0.000 0.794 244 A HN 0.494 nan 8.150 nan 0.000 0.459 245 L N -1.181 120.099 121.223 0.094 0.000 2.375 245 L HA 0.195 4.535 4.340 -0.000 0.000 0.215 245 L C 2.036 178.948 176.870 0.070 0.000 1.108 245 L CA 0.999 55.886 54.840 0.079 0.000 0.830 245 L CB -0.378 41.722 42.059 0.069 0.000 0.959 245 L HN 0.347 nan 8.230 nan 0.000 0.457 246 L N -1.469 119.797 121.223 0.073 0.000 2.418 246 L HA 0.045 4.385 4.340 -0.000 0.000 0.218 246 L C 1.649 178.552 176.870 0.055 0.000 1.125 246 L CA 0.121 54.995 54.840 0.057 0.000 0.835 246 L CB -0.310 41.782 42.059 0.055 0.000 0.953 246 L HN 0.288 nan 8.230 nan 0.000 0.454 247 S N -0.787 114.966 115.700 0.088 0.000 2.625 247 S HA -0.018 4.452 4.470 -0.000 0.000 0.258 247 S C 0.569 175.168 174.600 -0.000 0.000 1.256 247 S CA -0.123 58.139 58.200 0.105 0.000 0.983 247 S CB 0.700 64.065 63.200 0.275 0.000 1.032 247 S HN 0.134 nan 8.310 nan 0.000 0.572 248 D N -0.717 119.586 120.400 -0.163 0.000 2.349 248 D HA 0.244 4.884 4.640 -0.000 0.000 0.214 248 D C -0.005 176.027 176.300 -0.446 0.000 1.063 248 D CA 0.172 53.960 54.000 -0.353 0.000 0.847 248 D CB -0.006 40.484 40.800 -0.516 0.000 0.933 248 D HN 0.644 nan 8.370 nan 0.000 0.513 249 W N 0.178 121.490 121.300 0.020 0.000 3.330 249 W HA 0.369 5.029 4.660 -0.000 0.000 0.348 249 W C 0.138 176.670 176.519 0.022 0.000 1.205 249 W CA -0.219 57.138 57.345 0.020 0.000 1.841 249 W CB 0.471 29.944 29.460 0.021 0.000 1.084 249 W HN -0.148 nan 8.180 nan 0.000 0.665 250 L N 2.082 123.400 121.223 0.159 0.000 2.725 250 L HA 0.227 4.567 4.340 -0.000 0.000 0.270 250 L C -1.403 175.499 176.870 0.053 0.000 1.422 250 L CA -1.063 53.843 54.840 0.109 0.000 0.770 250 L CB 1.116 43.236 42.059 0.103 0.000 1.081 250 L HN -0.250 nan 8.230 nan 0.000 0.527 251 P HA -0.061 nan 4.420 nan 0.000 0.225 251 P C 1.143 178.445 177.300 0.002 0.000 1.156 251 P CA 0.714 63.806 63.100 -0.012 0.000 0.787 251 P CB 0.485 32.153 31.700 -0.053 0.000 0.802 252 A N -0.702 122.128 122.820 0.017 0.000 2.251 252 A HA 0.141 4.461 4.320 -0.000 0.000 0.209 252 A C 0.863 178.459 177.584 0.019 0.000 1.187 252 A CA 0.459 52.506 52.037 0.016 0.000 0.823 252 A CB -0.863 18.149 19.000 0.021 0.000 0.846 252 A HN 0.116 nan 8.150 nan 0.000 0.486 253 T N 0.854 115.423 114.554 0.025 0.000 2.738 253 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 253 T C -0.340 174.372 174.700 0.021 0.000 0.962 253 T CA 0.096 62.211 62.100 0.025 0.000 0.972 253 T CB 0.885 69.774 68.868 0.034 0.000 0.928 253 T HN 0.180 nan 8.240 nan 0.000 0.474 254 T N 1.327 115.890 114.554 0.015 0.000 2.883 254 T HA 0.563 4.913 4.350 -0.000 0.000 0.301 254 T C 1.005 175.709 174.700 0.008 0.000 1.158 254 T CA 0.538 62.647 62.100 0.016 0.000 1.007 254 T CB 1.111 69.989 68.868 0.016 0.000 1.186 254 T HN 0.860 nan 8.240 nan 0.000 0.499 255 G N 2.488 111.297 108.800 0.016 0.000 2.166 255 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.260 255 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.260 255 G C 0.055 174.949 174.900 -0.011 0.000 0.986 255 G CA 0.712 45.816 45.100 0.005 0.000 0.683 255 G HN 0.760 nan 8.290 nan 0.000 0.527 256 D N -0.648 119.743 120.400 -0.016 0.000 2.588 256 D HA 0.741 5.381 4.640 -0.000 0.000 0.268 256 D C 0.493 176.742 176.300 -0.084 0.000 1.176 256 D CA -0.422 53.556 54.000 -0.036 0.000 1.080 256 D CB 1.049 41.839 40.800 -0.017 0.000 1.186 256 D HN 0.180 nan 8.370 nan 0.000 0.619 257 I N 1.695 122.180 120.570 -0.142 0.000 2.531 257 I HA 0.247 4.417 4.170 -0.000 0.000 0.283 257 I C -0.834 175.037 176.117 -0.409 0.000 1.083 257 I CA -0.617 60.500 61.300 -0.305 0.000 1.071 257 I CB 1.615 39.348 38.000 -0.445 0.000 1.210 257 I HN 0.095 nan 8.210 nan 0.000 0.450 258 I N 6.012 126.421 120.570 -0.268 0.000 2.371 258 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 258 I C -0.502 175.484 176.117 -0.219 0.000 1.028 258 I CA -0.031 61.179 61.300 -0.151 0.000 1.345 258 I CB 0.220 38.213 38.000 -0.011 0.000 1.407 258 I HN 0.277 nan 8.210 nan 0.000 0.501 259 Y N 5.235 125.544 120.300 0.014 0.000 2.425 259 Y HA 0.543 5.093 4.550 -0.000 0.000 0.347 259 Y C 0.603 176.553 175.900 0.083 0.000 0.976 259 Y CA -0.736 57.356 58.100 -0.012 0.000 1.190 259 Y CB 0.994 39.397 38.460 -0.095 0.000 1.136 259 Y HN 0.627 nan 8.280 nan 0.000 0.517 260 A N 3.238 126.186 122.820 0.214 0.000 3.000 260 A HA 0.321 4.641 4.320 -0.000 0.000 0.315 260 A C 0.077 177.803 177.584 0.237 0.000 1.434 260 A CA -0.415 51.781 52.037 0.266 0.000 1.108 260 A CB -0.500 18.658 19.000 0.265 0.000 1.171 260 A HN 0.790 nan 8.150 nan 0.000 0.524 261 D N 0.170 120.678 120.400 0.180 0.000 2.563 261 D HA 0.168 4.808 4.640 -0.000 0.000 0.256 261 D C 0.798 177.170 176.300 0.120 0.000 1.400 261 D CA 0.529 54.462 54.000 -0.111 0.000 0.800 261 D CB -0.557 40.344 40.800 0.168 0.000 1.145 261 D HN 1.081 nan 8.370 nan 0.000 0.501 262 G N 0.530 109.519 108.800 0.315 0.000 2.176 262 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.252 262 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.252 262 G C 1.254 176.203 174.900 0.082 0.000 1.024 262 G CA 0.655 45.928 45.100 0.289 0.000 0.755 262 G HN 1.407 nan 8.290 nan 0.000 0.507 263 G N -1.412 107.401 108.800 0.021 0.000 2.184 263 G HA2 0.043 4.003 3.960 -0.000 0.000 0.264 263 G HA3 0.043 4.003 3.960 -0.000 0.000 0.264 263 G C 1.836 176.549 174.900 -0.311 0.000 0.975 263 G CA 1.397 46.411 45.100 -0.142 0.000 0.642 263 G HN 2.125 nan 8.290 nan 0.000 0.536 264 A N 0.932 123.546 122.820 -0.342 0.000 1.869 264 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 264 A C 1.922 179.154 177.584 -0.588 0.000 1.203 264 A CA 2.707 54.375 52.037 -0.615 0.000 0.638 264 A CB -1.133 17.081 19.000 -1.309 0.000 0.831 264 A HN 1.759 nan 8.150 nan 0.000 0.450 265 H N -0.655 118.052 119.070 -0.606 0.000 2.457 265 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 265 H C 1.689 176.773 175.328 -0.408 0.000 1.092 265 H CA 1.933 57.664 56.048 -0.529 0.000 1.309 265 H CB -1.044 28.378 29.762 -0.566 0.000 1.382 265 H HN 0.485 nan 8.280 nan 0.000 0.535 266 T N -2.329 111.645 114.554 -0.966 0.000 3.163 266 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 266 T C 0.489 174.966 174.700 -0.372 0.000 1.156 266 T CA -0.063 61.648 62.100 -0.647 0.000 1.072 266 T CB -0.021 68.498 68.868 -0.583 0.000 0.937 266 T HN 0.359 nan 8.240 nan 0.000 0.528 267 Q N -0.470 119.124 119.800 -0.344 0.000 2.433 267 Q HA 0.568 4.908 4.340 -0.000 0.000 0.279 267 Q C 0.044 175.910 176.000 -0.224 0.000 1.105 267 Q CA -0.798 54.857 55.803 -0.246 0.000 0.815 267 Q CB 2.210 30.814 28.738 -0.223 0.000 1.403 267 Q HN 0.135 nan 8.270 nan 0.000 0.435 268 L N 0.074 121.197 121.223 -0.168 0.000 2.467 268 L HA 0.319 4.659 4.340 -0.000 0.000 0.213 268 L C -0.199 176.597 176.870 -0.122 0.000 1.053 268 L CA 0.788 55.544 54.840 -0.141 0.000 0.847 268 L CB 0.721 42.714 42.059 -0.111 0.000 1.075 268 L HN 0.453 nan 8.230 nan 0.000 0.479 269 L N 0.000 121.157 121.223 -0.110 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 269 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502