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 2b35_1_B 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 GPIRTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXEEG 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 0.000 174.724 174.700 0.040 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 G N 0.227 109.053 108.800 0.043 0.000 2.434 3 G HA2 0.582 4.547 3.960 0.009 0.000 0.330 3 G HA3 0.582 4.547 3.960 0.009 0.000 0.330 3 G C 0.747 175.690 174.900 0.072 0.000 1.155 3 G CA -0.983 44.144 45.100 0.046 0.000 0.917 3 G HN 0.910 nan 8.290 nan 0.000 0.493 4 L N 0.114 121.384 121.223 0.078 0.000 2.083 4 L HA 0.030 4.375 4.340 0.009 0.000 0.209 4 L C 1.204 178.150 176.870 0.127 0.000 1.083 4 L CA 1.243 56.157 54.840 0.124 0.000 0.752 4 L CB -0.022 42.097 42.059 0.099 0.000 0.899 4 L HN 0.265 nan 8.230 nan 0.000 0.433 5 L N 0.061 121.332 121.223 0.081 0.000 2.928 5 L HA 0.246 4.591 4.340 0.009 0.000 0.246 5 L C -0.092 176.804 176.870 0.043 0.000 1.239 5 L CA -0.209 54.667 54.840 0.061 0.000 1.035 5 L CB -0.799 41.288 42.059 0.047 0.000 1.360 5 L HN 0.024 nan 8.230 nan 0.000 0.529 6 D N 1.206 121.634 120.400 0.047 0.000 2.520 6 D HA 0.226 4.871 4.640 0.009 0.000 0.243 6 D C 1.482 177.795 176.300 0.023 0.000 1.160 6 D CA 1.450 55.470 54.000 0.033 0.000 0.877 6 D CB 0.884 41.706 40.800 0.038 0.000 1.150 6 D HN 0.492 nan 8.370 nan 0.000 0.494 7 G N 2.929 111.739 108.800 0.016 0.000 2.168 7 G HA2 -0.321 3.645 3.960 0.009 0.000 0.263 7 G HA3 -0.321 3.645 3.960 0.009 0.000 0.263 7 G C 0.414 175.319 174.900 0.008 0.000 0.977 7 G CA 0.340 45.446 45.100 0.010 0.000 0.659 7 G HN 0.518 nan 8.290 nan 0.000 0.533 8 K N 0.286 120.693 120.400 0.011 0.000 2.174 8 K HA 0.499 4.824 4.320 0.009 0.000 0.275 8 K C 0.457 177.062 176.600 0.007 0.000 1.015 8 K CA -0.572 55.721 56.287 0.010 0.000 0.933 8 K CB 0.924 33.433 32.500 0.015 0.000 1.025 8 K HN 0.176 nan 8.250 nan 0.000 0.463 9 R N 2.777 123.280 120.500 0.005 0.000 2.255 9 R HA 0.429 4.774 4.340 0.009 0.000 0.326 9 R C -0.426 175.877 176.300 0.004 0.000 0.986 9 R CA -0.397 55.705 56.100 0.003 0.000 0.847 9 R CB 0.663 30.964 30.300 0.001 0.000 1.111 9 R HN 0.466 nan 8.270 nan 0.000 0.452 10 I N 3.907 124.479 120.570 0.005 0.000 2.499 10 I HA 0.227 4.402 4.170 0.009 0.000 0.288 10 I C -0.627 175.494 176.117 0.007 0.000 1.048 10 I CA -0.938 60.367 61.300 0.009 0.000 1.062 10 I CB 2.222 40.231 38.000 0.015 0.000 1.238 10 I HN 0.378 nan 8.210 nan 0.000 0.426 11 L N 7.667 128.896 121.223 0.010 0.000 2.319 11 L HA 0.414 4.759 4.340 0.009 0.000 0.280 11 L C -0.758 176.125 176.870 0.021 0.000 1.099 11 L CA -0.185 54.661 54.840 0.011 0.000 0.828 11 L CB 0.913 42.976 42.059 0.007 0.000 1.150 11 L HN 0.318 nan 8.230 nan 0.000 0.442 12 V N 4.675 124.599 119.914 0.017 0.000 2.350 12 V HA 0.373 4.498 4.120 0.009 0.000 0.285 12 V C 0.157 176.264 176.094 0.023 0.000 1.014 12 V CA -0.481 61.833 62.300 0.024 0.000 0.831 12 V CB 1.272 33.104 31.823 0.015 0.000 1.000 12 V HN 0.879 nan 8.190 nan 0.000 0.433 13 S N 3.154 118.866 115.700 0.020 0.000 2.646 13 S HA 0.747 5.222 4.470 0.009 0.000 0.276 13 S C 0.978 175.581 174.600 0.004 0.000 1.222 13 S CA 0.323 58.523 58.200 -0.001 0.000 1.014 13 S CB 1.561 64.733 63.200 -0.047 0.000 0.991 13 S HN 2.168 nan 8.310 nan 0.000 0.533 14 G N 0.627 109.431 108.800 0.006 0.000 2.141 14 G HA2 -0.193 3.772 3.960 0.009 0.000 0.231 14 G HA3 -0.193 3.772 3.960 0.009 0.000 0.231 14 G C -0.134 174.805 174.900 0.064 0.000 0.984 14 G CA -0.076 45.034 45.100 0.017 0.000 0.660 14 G HN 0.806 nan 8.290 nan 0.000 0.525 15 I N 0.261 120.881 120.570 0.083 0.000 2.496 15 I HA 0.453 4.628 4.170 0.009 0.000 0.285 15 I C 1.343 177.512 176.117 0.088 0.000 1.080 15 I CA -0.185 61.183 61.300 0.114 0.000 1.404 15 I CB 1.210 39.305 38.000 0.159 0.000 1.403 15 I HN 0.134 nan 8.210 nan 0.000 0.539 16 I N 4.067 124.679 120.570 0.070 0.000 4.706 16 I HA 0.097 4.272 4.170 0.009 0.000 0.321 16 I C 0.676 176.794 176.117 0.002 0.000 1.249 16 I CA 0.633 61.961 61.300 0.046 0.000 1.321 16 I CB 0.704 38.742 38.000 0.063 0.000 1.342 16 I HN 0.700 nan 8.210 nan 0.000 0.463 17 T N -2.546 111.994 114.554 -0.024 0.000 2.831 17 T HA 0.323 4.678 4.350 0.009 0.000 0.287 17 T C 0.178 174.719 174.700 -0.266 0.000 1.070 17 T CA 0.090 62.121 62.100 -0.115 0.000 1.010 17 T CB 1.169 69.984 68.868 -0.089 0.000 1.264 17 T HN 0.151 nan 8.240 nan 0.000 0.532 18 D N -0.571 119.524 120.400 -0.509 0.000 2.340 18 D HA 0.103 4.748 4.640 0.009 0.000 0.220 18 D C 1.512 177.477 176.300 -0.559 0.000 1.039 18 D CA 0.107 53.417 54.000 -1.149 0.000 0.866 18 D CB -0.041 39.983 40.800 -1.292 0.000 0.913 18 D HN 0.343 nan 8.370 nan 0.000 0.523 19 S N -0.517 115.065 115.700 -0.197 0.000 2.478 19 S HA 0.055 4.530 4.470 0.009 0.000 0.222 19 S C 0.563 175.245 174.600 0.137 0.000 1.008 19 S CA -0.300 57.918 58.200 0.030 0.000 0.928 19 S CB -0.159 63.042 63.200 0.002 0.000 0.781 19 S HN 0.208 nan 8.310 nan 0.000 0.518 20 S N 2.157 117.911 115.700 0.089 0.000 2.552 20 S HA 0.129 4.604 4.470 0.009 0.000 0.289 20 S C 1.405 176.176 174.600 0.286 0.000 1.304 20 S CA -0.150 58.143 58.200 0.155 0.000 1.063 20 S CB 0.299 63.576 63.200 0.129 0.000 0.848 20 S HN 0.365 nan 8.310 nan 0.000 0.499 21 I N 2.254 122.958 120.570 0.223 0.000 2.151 21 I HA -0.307 3.868 4.170 0.009 0.000 0.243 21 I C 2.623 178.883 176.117 0.239 0.000 1.080 21 I CA 1.668 63.105 61.300 0.229 0.000 1.339 21 I CB -0.833 37.252 38.000 0.142 0.000 1.039 21 I HN 0.795 nan 8.210 nan 0.000 0.409 22 A N 0.660 123.589 122.820 0.182 0.000 1.986 22 A HA -0.279 4.046 4.320 0.009 0.000 0.220 22 A C 2.232 179.906 177.584 0.149 0.000 1.171 22 A CA 1.640 53.762 52.037 0.143 0.000 0.640 22 A CB -1.006 18.059 19.000 0.109 0.000 0.811 22 A HN 0.490 nan 8.150 nan 0.000 0.451 23 F N 0.132 120.103 119.950 0.034 0.000 2.134 23 F HA -0.169 4.362 4.527 0.008 0.000 0.299 23 F C 2.233 177.981 175.800 -0.086 0.000 1.097 23 F CA 2.334 60.300 58.000 -0.057 0.000 1.264 23 F CB -0.334 38.578 39.000 -0.147 0.000 1.001 23 F HN 0.403 nan 8.300 nan 0.000 0.479 24 H N -0.359 118.804 119.070 0.155 0.000 2.395 24 H HA -0.013 4.548 4.556 0.009 0.000 0.299 24 H C 2.291 177.609 175.328 -0.017 0.000 1.070 24 H CA 1.888 57.971 56.048 0.057 0.000 1.356 24 H CB -0.268 29.567 29.762 0.121 0.000 1.401 24 H HN 0.252 nan 8.280 nan 0.000 0.524 25 I N 0.491 121.144 120.570 0.139 0.000 2.118 25 I HA -0.340 3.835 4.170 0.009 0.000 0.241 25 I C 2.653 178.769 176.117 -0.003 0.000 1.070 25 I CA 1.258 62.600 61.300 0.071 0.000 1.327 25 I CB -0.387 37.661 38.000 0.080 0.000 1.034 25 I HN 0.338 nan 8.210 nan 0.000 0.405 26 A N 0.483 123.266 122.820 -0.061 0.000 1.908 26 A HA -0.271 4.054 4.320 0.009 0.000 0.218 26 A C 2.439 179.918 177.584 -0.175 0.000 1.181 26 A CA 1.987 53.952 52.037 -0.119 0.000 0.627 26 A CB -0.728 18.173 19.000 -0.164 0.000 0.818 26 A HN 0.377 nan 8.150 nan 0.000 0.445 27 R N -0.516 119.811 120.500 -0.288 0.000 2.091 27 R HA -0.114 4.231 4.340 0.009 0.000 0.238 27 R C 1.922 178.155 176.300 -0.112 0.000 1.136 27 R CA 1.930 57.868 56.100 -0.270 0.000 0.959 27 R CB -0.369 29.717 30.300 -0.356 0.000 0.856 27 R HN 0.326 nan 8.270 nan 0.000 0.437 28 V N 0.750 120.634 119.914 -0.050 0.000 2.379 28 V HA -0.133 3.992 4.120 0.009 0.000 0.245 28 V C 2.441 178.531 176.094 -0.006 0.000 1.044 28 V CA 1.683 63.980 62.300 -0.005 0.000 1.036 28 V CB -0.524 31.318 31.823 0.031 0.000 0.664 28 V HN 0.530 nan 8.190 nan 0.000 0.453 29 A N -0.864 121.950 122.820 -0.010 0.000 1.940 29 A HA -0.298 4.027 4.320 0.009 0.000 0.219 29 A C 2.183 179.760 177.584 -0.012 0.000 1.176 29 A CA 2.030 54.066 52.037 -0.001 0.000 0.631 29 A CB -0.426 18.574 19.000 -0.000 0.000 0.814 29 A HN 0.622 nan 8.150 nan 0.000 0.446 30 Q N -0.940 118.838 119.800 -0.036 0.000 2.096 30 Q HA -0.137 4.208 4.340 0.009 0.000 0.197 30 Q C 1.944 177.929 176.000 -0.026 0.000 0.964 30 Q CA 1.250 57.030 55.803 -0.038 0.000 0.838 30 Q CB -0.126 28.573 28.738 -0.066 0.000 0.906 30 Q HN 0.767 nan 8.270 nan 0.000 0.444 31 E N 0.350 120.534 120.200 -0.027 0.000 2.171 31 E HA -0.192 4.163 4.350 0.009 0.000 0.197 31 E C 1.232 177.832 176.600 0.001 0.000 0.997 31 E CA 0.804 57.197 56.400 -0.012 0.000 0.810 31 E CB 0.176 29.870 29.700 -0.009 0.000 0.738 31 E HN 0.213 nan 8.360 nan 0.000 0.467 32 Q N -0.877 118.926 119.800 0.006 0.000 2.201 32 Q HA 0.142 4.487 4.340 0.009 0.000 0.217 32 Q C 0.703 176.716 176.000 0.022 0.000 0.860 32 Q CA 0.520 56.335 55.803 0.020 0.000 0.984 32 Q CB 1.292 30.048 28.738 0.031 0.000 1.095 32 Q HN 0.398 nan 8.270 nan 0.000 0.477 33 G N 0.344 109.151 108.800 0.012 0.000 2.141 33 G HA2 -0.256 3.709 3.960 0.009 0.000 0.242 33 G HA3 -0.256 3.709 3.960 0.009 0.000 0.242 33 G C 0.292 175.198 174.900 0.010 0.000 0.982 33 G CA 0.083 45.190 45.100 0.012 0.000 0.662 33 G HN 0.556 nan 8.290 nan 0.000 0.527 34 A N -0.205 122.620 122.820 0.008 0.000 2.354 34 A HA 0.706 5.031 4.320 0.009 0.000 0.269 34 A C 0.499 178.082 177.584 -0.002 0.000 1.109 34 A CA 0.317 52.358 52.037 0.007 0.000 0.800 34 A CB 0.653 19.659 19.000 0.009 0.000 1.045 34 A HN 0.629 nan 8.150 nan 0.000 0.489 35 Q N 2.062 121.861 119.800 -0.001 0.000 2.322 35 Q HA 0.506 4.852 4.340 0.009 0.000 0.256 35 Q C -1.327 174.670 176.000 -0.006 0.000 0.960 35 Q CA -0.197 55.603 55.803 -0.005 0.000 0.934 35 Q CB 0.404 29.140 28.738 -0.002 0.000 1.200 35 Q HN 0.710 nan 8.270 nan 0.000 0.435 36 L N 3.428 124.644 121.223 -0.011 0.000 2.334 36 L HA 0.586 4.931 4.340 0.009 0.000 0.275 36 L C -0.436 176.428 176.870 -0.009 0.000 1.036 36 L CA -1.060 53.773 54.840 -0.011 0.000 0.807 36 L CB 1.718 43.765 42.059 -0.021 0.000 1.231 36 L HN 0.362 nan 8.230 nan 0.000 0.438 37 V N 3.507 123.417 119.914 -0.006 0.000 2.513 37 V HA 0.511 4.636 4.120 0.009 0.000 0.299 37 V C -0.072 176.022 176.094 -0.001 0.000 1.035 37 V CA -0.483 61.814 62.300 -0.005 0.000 0.889 37 V CB 2.090 33.910 31.823 -0.004 0.000 0.988 37 V HN 0.487 nan 8.190 nan 0.000 0.440 38 L N 3.820 125.044 121.223 0.001 0.000 2.354 38 L HA 0.792 5.137 4.340 0.009 0.000 0.269 38 L C 0.057 176.935 176.870 0.013 0.000 1.005 38 L CA -0.524 54.321 54.840 0.008 0.000 0.819 38 L CB 2.424 44.489 42.059 0.010 0.000 1.311 38 L HN 0.750 nan 8.230 nan 0.000 0.423 39 T N -1.356 113.211 114.554 0.020 0.000 2.885 39 T HA 0.855 5.210 4.350 0.009 0.000 0.285 39 T C -0.187 174.542 174.700 0.047 0.000 1.019 39 T CA -0.742 61.375 62.100 0.028 0.000 1.010 39 T CB 2.127 71.010 68.868 0.026 0.000 1.022 39 T HN 0.797 nan 8.240 nan 0.000 0.466 40 G N 0.642 109.480 108.800 0.064 0.000 2.659 40 G HA2 0.542 4.507 3.960 0.009 0.000 0.296 40 G HA3 0.542 4.507 3.960 0.009 0.000 0.296 40 G C -0.555 174.441 174.900 0.161 0.000 1.369 40 G CA -0.843 44.313 45.100 0.094 0.000 0.937 40 G HN 0.591 nan 8.290 nan 0.000 0.485 41 F N 1.091 121.036 119.950 -0.008 0.000 2.140 41 F HA 0.247 4.780 4.527 0.010 0.000 0.278 41 F C 1.471 177.265 175.800 -0.011 0.000 1.121 41 F CA 1.859 59.849 58.000 -0.016 0.000 1.139 41 F CB 0.150 39.118 39.000 -0.052 0.000 1.062 41 F HN 0.471 nan 8.300 nan 0.000 0.501 42 D N -0.942 119.080 120.400 -0.630 0.000 3.084 42 D HA 0.143 4.788 4.640 0.009 0.000 0.294 42 D C 0.373 176.477 176.300 -0.327 0.000 1.165 42 D CA 0.197 53.748 54.000 -0.749 0.000 1.008 42 D CB 0.341 40.402 40.800 -1.232 0.000 1.266 42 D HN 0.108 nan 8.370 nan 0.000 0.449 43 R N 1.868 122.224 120.500 -0.241 0.000 3.268 43 R HA 0.210 4.555 4.340 0.009 0.000 0.217 43 R C 1.021 177.278 176.300 -0.072 0.000 1.568 43 R CA -0.087 55.937 56.100 -0.128 0.000 1.322 43 R CB 0.362 30.606 30.300 -0.093 0.000 1.280 43 R HN 0.315 nan 8.270 nan 0.000 0.667 44 L N 1.074 122.257 121.223 -0.066 0.000 2.109 44 L HA -0.122 4.223 4.340 0.009 0.000 0.207 44 L C 2.104 178.960 176.870 -0.024 0.000 1.086 44 L CA 1.575 56.394 54.840 -0.034 0.000 0.760 44 L CB -0.096 41.944 42.059 -0.033 0.000 0.910 44 L HN 0.472 nan 8.230 nan 0.000 0.437 45 R N -0.260 120.222 120.500 -0.031 0.000 2.073 45 R HA -0.149 4.197 4.340 0.009 0.000 0.229 45 R C 2.181 178.470 176.300 -0.019 0.000 1.120 45 R CA 0.939 57.025 56.100 -0.023 0.000 0.967 45 R CB -0.347 29.937 30.300 -0.027 0.000 0.862 45 R HN 0.208 nan 8.270 nan 0.000 0.436 46 L N 1.123 122.331 121.223 -0.025 0.000 2.046 46 L HA -0.117 4.228 4.340 0.009 0.000 0.208 46 L C 2.079 178.942 176.870 -0.012 0.000 1.077 46 L CA 1.445 56.271 54.840 -0.023 0.000 0.747 46 L CB -0.120 41.921 42.059 -0.030 0.000 0.896 46 L HN 0.253 nan 8.230 nan 0.000 0.432 47 I N -3.766 116.802 120.570 -0.003 0.000 3.030 47 I HA -0.079 4.097 4.170 0.009 0.000 0.270 47 I C 2.222 178.356 176.117 0.029 0.000 1.211 47 I CA 0.648 61.959 61.300 0.018 0.000 1.479 47 I CB -0.494 37.525 38.000 0.031 0.000 1.105 47 I HN 0.168 nan 8.210 nan 0.000 0.447 48 Q N 1.531 121.340 119.800 0.014 0.000 2.112 48 Q HA -0.239 4.106 4.340 0.009 0.000 0.206 48 Q C 2.375 178.387 176.000 0.020 0.000 0.987 48 Q CA 1.832 57.645 55.803 0.015 0.000 0.858 48 Q CB -0.449 28.291 28.738 0.003 0.000 0.905 48 Q HN 0.615 nan 8.270 nan 0.000 0.420 49 R N -0.176 120.331 120.500 0.011 0.000 2.115 49 R HA -0.054 4.291 4.340 0.009 0.000 0.226 49 R C 2.155 178.467 176.300 0.020 0.000 1.100 49 R CA 0.566 56.672 56.100 0.009 0.000 0.980 49 R CB 0.086 30.382 30.300 -0.006 0.000 0.875 49 R HN 0.186 nan 8.270 nan 0.000 0.445 50 I N 0.728 121.311 120.570 0.022 0.000 2.233 50 I HA -0.180 3.995 4.170 0.009 0.000 0.243 50 I C 2.243 178.464 176.117 0.174 0.000 1.093 50 I CA 1.641 62.964 61.300 0.038 0.000 1.380 50 I CB -1.400 36.595 38.000 -0.008 0.000 1.067 50 I HN 0.253 nan 8.210 nan 0.000 0.413 51 T N -2.210 112.430 114.554 0.143 0.000 3.072 51 T HA -0.075 4.280 4.350 0.009 0.000 0.266 51 T C 1.305 176.057 174.700 0.087 0.000 1.127 51 T CA 0.668 62.851 62.100 0.139 0.000 1.107 51 T CB -0.298 68.616 68.868 0.077 0.000 0.910 51 T HN 0.175 nan 8.240 nan 0.000 0.513 52 D N 1.371 121.814 120.400 0.073 0.000 2.348 52 D HA 0.020 4.666 4.640 0.009 0.000 0.216 52 D C 2.083 178.423 176.300 0.066 0.000 0.970 52 D CA 0.412 54.442 54.000 0.049 0.000 0.889 52 D CB -0.078 40.741 40.800 0.032 0.000 0.912 52 D HN 0.426 nan 8.370 nan 0.000 0.524 53 R N -0.084 120.493 120.500 0.129 0.000 2.297 53 R HA 0.139 4.484 4.340 0.009 0.000 0.197 53 R C 0.734 177.122 176.300 0.145 0.000 0.943 53 R CA -0.083 56.115 56.100 0.163 0.000 1.038 53 R CB 0.330 30.762 30.300 0.221 0.000 0.957 53 R HN 0.165 nan 8.270 nan 0.000 0.484 54 L N 0.881 122.128 121.223 0.041 0.000 2.464 54 L HA 0.089 4.434 4.340 0.009 0.000 0.264 54 L C -1.135 175.698 176.870 -0.061 0.000 1.199 54 L CA -1.433 53.333 54.840 -0.124 0.000 0.818 54 L CB 0.221 42.160 42.059 -0.200 0.000 1.102 54 L HN -0.177 nan 8.230 nan 0.000 0.473 55 P HA -0.117 nan 4.420 nan 0.000 0.216 55 P C -0.452 176.829 177.300 -0.032 0.000 1.153 55 P CA 1.123 64.197 63.100 -0.043 0.000 0.858 55 P CB 0.230 31.900 31.700 -0.050 0.000 0.789 56 A N -1.259 121.536 122.820 -0.042 0.000 2.469 56 A HA 0.567 4.892 4.320 0.009 0.000 0.299 56 A C -0.574 176.993 177.584 -0.028 0.000 1.098 56 A CA -0.796 51.224 52.037 -0.029 0.000 0.737 56 A CB 1.141 20.125 19.000 -0.027 0.000 1.312 56 A HN -0.013 nan 8.150 nan 0.000 0.414 57 K N 0.279 120.668 120.400 -0.017 0.000 2.154 57 K HA 0.777 5.102 4.320 0.009 0.000 0.264 57 K C -0.314 176.277 176.600 -0.015 0.000 1.008 57 K CA -0.034 56.245 56.287 -0.013 0.000 0.937 57 K CB 1.345 33.841 32.500 -0.007 0.000 1.002 57 K HN 1.190 nan 8.250 nan 0.000 0.469 58 A N 2.061 124.874 122.820 -0.012 0.000 2.566 58 A HA 0.464 4.789 4.320 0.009 0.000 0.297 58 A C -2.854 174.725 177.584 -0.007 0.000 1.059 58 A CA -1.476 50.554 52.037 -0.012 0.000 0.691 58 A CB 0.917 19.907 19.000 -0.018 0.000 1.282 58 A HN 0.615 nan 8.150 nan 0.000 0.401 59 P HA 0.281 nan 4.420 nan 0.000 0.266 59 P C -0.842 176.455 177.300 -0.005 0.000 1.195 59 P CA -0.151 62.945 63.100 -0.007 0.000 0.768 59 P CB 0.491 32.186 31.700 -0.008 0.000 0.838 60 L N 4.476 125.696 121.223 -0.005 0.000 2.345 60 L HA 0.392 4.737 4.340 0.009 0.000 0.274 60 L C -1.080 175.785 176.870 -0.008 0.000 0.999 60 L CA -0.570 54.269 54.840 -0.001 0.000 0.849 60 L CB 0.435 42.496 42.059 0.004 0.000 1.220 60 L HN 0.311 nan 8.230 nan 0.000 0.422 61 L N 3.474 124.692 121.223 -0.007 0.000 2.343 61 L HA 0.451 4.796 4.340 0.009 0.000 0.275 61 L C 0.350 177.212 176.870 -0.013 0.000 1.056 61 L CA -0.586 54.242 54.840 -0.020 0.000 0.804 61 L CB 1.988 44.033 42.059 -0.024 0.000 1.203 61 L HN 0.587 nan 8.230 nan 0.000 0.440 62 E N 2.339 122.514 120.200 -0.042 0.000 2.289 62 E HA 0.360 4.715 4.350 0.009 0.000 0.278 62 E C -1.468 175.136 176.600 0.007 0.000 1.032 62 E CA -0.588 55.801 56.400 -0.018 0.000 0.854 62 E CB 1.279 30.935 29.700 -0.073 0.000 1.046 62 E HN 0.303 nan 8.360 nan 0.000 0.409 63 L N 5.421 126.727 121.223 0.139 0.000 2.555 63 L HA 0.291 4.636 4.340 0.009 0.000 0.264 63 L C -1.649 175.379 176.870 0.264 0.000 0.972 63 L CA -0.501 54.464 54.840 0.208 0.000 0.876 63 L CB 1.716 43.833 42.059 0.098 0.000 1.216 63 L HN 0.396 nan 8.230 nan 0.000 0.415 64 D N 3.439 124.052 120.400 0.356 0.000 2.373 64 D HA 0.196 4.841 4.640 0.009 0.000 0.227 64 D C 1.091 177.378 176.300 -0.022 0.000 1.091 64 D CA -0.192 53.892 54.000 0.141 0.000 0.840 64 D CB 1.789 42.664 40.800 0.124 0.000 1.060 64 D HN 0.412 nan 8.370 nan 0.000 0.502 65 V N 1.928 121.787 119.914 -0.092 0.000 3.305 65 V HA -0.098 4.028 4.120 0.009 0.000 0.269 65 V C 1.509 177.532 176.094 -0.119 0.000 1.157 65 V CA 1.009 63.278 62.300 -0.051 0.000 1.157 65 V CB -0.642 31.175 31.823 -0.010 0.000 0.772 65 V HN 0.495 nan 8.190 nan 0.000 0.498 66 Q N 1.037 120.669 119.800 -0.279 0.000 2.378 66 Q HA 0.062 4.407 4.340 0.009 0.000 0.205 66 Q C 0.675 176.596 176.000 -0.132 0.000 0.954 66 Q CA 0.515 56.095 55.803 -0.371 0.000 0.901 66 Q CB -0.046 28.440 28.738 -0.420 0.000 0.981 66 Q HN 0.800 nan 8.270 nan 0.000 0.483 67 N N 0.816 119.431 118.700 -0.143 0.000 2.414 67 N HA -0.006 4.739 4.740 0.009 0.000 0.256 67 N C 0.318 175.808 175.510 -0.033 0.000 1.029 67 N CA -0.093 52.853 53.050 -0.173 0.000 0.948 67 N CB 0.897 39.046 38.487 -0.564 0.000 1.102 67 N HN -0.101 nan 8.380 nan 0.000 0.496 68 E N 1.950 122.161 120.200 0.018 0.000 2.204 68 E HA -0.140 4.215 4.350 0.009 0.000 0.194 68 E C 0.833 177.484 176.600 0.084 0.000 0.989 68 E CA 1.218 57.659 56.400 0.069 0.000 0.824 68 E CB 0.216 29.954 29.700 0.064 0.000 0.756 68 E HN 0.669 nan 8.360 nan 0.000 0.477 69 E N -1.253 119.004 120.200 0.094 0.000 2.158 69 E HA -0.127 4.228 4.350 0.009 0.000 0.191 69 E C 1.543 178.277 176.600 0.223 0.000 0.982 69 E CA 0.551 57.036 56.400 0.141 0.000 0.823 69 E CB 0.021 29.806 29.700 0.143 0.000 0.766 69 E HN 0.354 nan 8.360 nan 0.000 0.468 70 H N -0.197 118.890 119.070 0.029 0.000 2.389 70 H HA -0.089 4.472 4.556 0.008 0.000 0.299 70 H C 1.701 177.044 175.328 0.025 0.000 1.081 70 H CA 0.744 56.807 56.048 0.026 0.000 1.345 70 H CB -0.017 29.764 29.762 0.032 0.000 1.393 70 H HN 0.076 nan 8.280 nan 0.000 0.520 71 L N 0.192 121.511 121.223 0.161 0.000 2.005 71 L HA 0.020 4.366 4.340 0.009 0.000 0.207 71 L C 2.442 179.349 176.870 0.063 0.000 1.072 71 L CA 1.791 56.688 54.840 0.094 0.000 0.744 71 L CB -1.424 40.690 42.059 0.092 0.000 0.895 71 L HN 0.260 nan 8.230 nan 0.000 0.433 72 A N -1.238 121.621 122.820 0.065 0.000 2.119 72 A HA -0.088 4.237 4.320 0.009 0.000 0.217 72 A C 2.283 179.888 177.584 0.034 0.000 1.153 72 A CA 1.374 53.438 52.037 0.045 0.000 0.692 72 A CB -0.491 18.538 19.000 0.047 0.000 0.799 72 A HN 0.520 nan 8.150 nan 0.000 0.458 73 S N -1.285 114.438 115.700 0.037 0.000 2.540 73 S HA 0.205 4.680 4.470 0.009 0.000 0.218 73 S C 1.629 176.230 174.600 0.003 0.000 0.977 73 S CA 0.184 58.394 58.200 0.016 0.000 0.918 73 S CB -0.306 62.899 63.200 0.009 0.000 0.806 73 S HN 0.424 nan 8.310 nan 0.000 0.496 74 L N 1.099 122.328 121.223 0.010 0.000 2.017 74 L HA -0.026 4.319 4.340 0.009 0.000 0.208 74 L C 2.964 179.830 176.870 -0.007 0.000 1.073 74 L CA 1.620 56.461 54.840 0.001 0.000 0.745 74 L CB -0.932 41.134 42.059 0.011 0.000 0.894 74 L HN 0.525 nan 8.230 nan 0.000 0.432 75 A N -0.046 122.770 122.820 -0.005 0.000 1.865 75 A HA -0.204 4.121 4.320 0.009 0.000 0.217 75 A C 2.293 179.874 177.584 -0.006 0.000 1.191 75 A CA 1.930 53.962 52.037 -0.008 0.000 0.623 75 A CB -1.437 17.559 19.000 -0.006 0.000 0.826 75 A HN 0.510 nan 8.150 nan 0.000 0.444 76 G N -0.935 107.863 108.800 -0.003 0.000 2.446 76 G HA2 -0.247 3.718 3.960 0.009 0.000 0.217 76 G HA3 -0.247 3.718 3.960 0.009 0.000 0.217 76 G C 1.783 176.678 174.900 -0.009 0.000 1.168 76 G CA 0.961 46.059 45.100 -0.004 0.000 0.771 76 G HN 0.545 nan 8.290 nan 0.000 0.551 77 R N -0.367 120.124 120.500 -0.014 0.000 2.081 77 R HA -0.036 4.309 4.340 0.009 0.000 0.235 77 R C 2.726 179.016 176.300 -0.016 0.000 1.131 77 R CA 1.216 57.304 56.100 -0.020 0.000 0.960 77 R CB -0.593 29.688 30.300 -0.032 0.000 0.856 77 R HN 0.307 nan 8.270 nan 0.000 0.436 78 V N 0.542 120.448 119.914 -0.014 0.000 2.295 78 V HA -0.275 3.850 4.120 0.009 0.000 0.246 78 V C 2.203 178.292 176.094 -0.009 0.000 1.049 78 V CA 2.270 64.563 62.300 -0.011 0.000 1.024 78 V CB -0.597 31.219 31.823 -0.011 0.000 0.648 78 V HN 0.443 nan 8.190 nan 0.000 0.447 79 T N -0.387 114.162 114.554 -0.007 0.000 2.607 79 T HA -0.282 4.073 4.350 0.009 0.000 0.267 79 T C 1.923 176.620 174.700 -0.005 0.000 1.049 79 T CA 1.812 63.909 62.100 -0.004 0.000 1.162 79 T CB -0.432 68.435 68.868 -0.002 0.000 0.863 79 T HN 0.590 nan 8.240 nan 0.000 0.424 80 E N 1.362 121.558 120.200 -0.006 0.000 2.187 80 E HA -0.242 4.113 4.350 0.009 0.000 0.199 80 E C 2.208 178.804 176.600 -0.007 0.000 1.004 80 E CA 1.562 57.958 56.400 -0.007 0.000 0.813 80 E CB -0.242 29.452 29.700 -0.009 0.000 0.736 80 E HN 0.521 nan 8.360 nan 0.000 0.468 81 A N 1.014 123.829 122.820 -0.008 0.000 1.930 81 A HA -0.026 4.299 4.320 0.009 0.000 0.215 81 A C 2.206 179.787 177.584 -0.006 0.000 1.176 81 A CA 1.119 53.151 52.037 -0.008 0.000 0.632 81 A CB -0.385 18.609 19.000 -0.010 0.000 0.819 81 A HN 0.439 nan 8.150 nan 0.000 0.445 82 I N -4.440 116.127 120.570 -0.005 0.000 3.968 82 I HA 0.524 4.699 4.170 0.009 0.000 0.328 82 I C 0.824 176.940 176.117 -0.003 0.000 1.290 82 I CA 0.259 61.556 61.300 -0.004 0.000 1.163 82 I CB -0.117 37.881 38.000 -0.003 0.000 1.024 82 I HN 0.359 nan 8.210 nan 0.000 0.413 83 G N 1.934 110.732 108.800 -0.003 0.000 2.895 83 G HA2 0.145 4.110 3.960 0.009 0.000 0.686 83 G HA3 0.145 4.110 3.960 0.009 0.000 0.686 83 G C -0.095 174.805 174.900 -0.000 0.000 1.108 83 G CA -0.595 44.504 45.100 -0.002 0.000 0.761 83 G HN 0.785 nan 8.290 nan 0.000 0.611 84 A N 0.958 123.778 122.820 0.000 0.000 2.536 84 A HA 0.678 5.003 4.320 0.009 0.000 0.234 84 A C 2.280 179.865 177.584 0.003 0.000 1.076 84 A CA 2.465 54.503 52.037 0.002 0.000 0.769 84 A CB -0.034 18.968 19.000 0.002 0.000 1.020 84 A HN 3.038 nan 8.150 nan 0.000 0.508 85 G N 0.901 109.703 108.800 0.004 0.000 2.377 85 G HA2 -0.279 3.686 3.960 0.009 0.000 0.250 85 G HA3 -0.279 3.686 3.960 0.009 0.000 0.250 85 G C 0.375 175.278 174.900 0.006 0.000 1.039 85 G CA 0.447 45.550 45.100 0.005 0.000 0.625 85 G HN 0.921 nan 8.290 nan 0.000 0.526 86 N N 1.376 120.079 118.700 0.004 0.000 2.529 86 N HA 0.495 5.240 4.740 0.009 0.000 0.278 86 N C 0.035 175.547 175.510 0.004 0.000 1.146 86 N CA 0.395 53.447 53.050 0.004 0.000 0.980 86 N CB 1.008 39.496 38.487 0.002 0.000 1.124 86 N HN 0.501 nan 8.380 nan 0.000 0.458 87 K N 1.088 121.491 120.400 0.005 0.000 2.395 87 K HA 0.477 4.802 4.320 0.009 0.000 0.247 87 K C -0.203 176.398 176.600 0.001 0.000 0.973 87 K CA -0.758 55.531 56.287 0.005 0.000 0.828 87 K CB 1.955 34.462 32.500 0.012 0.000 1.272 87 K HN 0.247 nan 8.250 nan 0.000 0.439 88 L N 1.485 122.706 121.223 -0.004 0.000 2.452 88 L HA 0.054 4.400 4.340 0.009 0.000 0.267 88 L C 0.660 177.528 176.870 -0.003 0.000 1.188 88 L CA 0.279 55.116 54.840 -0.005 0.000 0.821 88 L CB 0.335 42.387 42.059 -0.012 0.000 1.102 88 L HN 0.693 nan 8.230 nan 0.000 0.470 89 D N 0.761 121.161 120.400 0.000 0.000 2.441 89 D HA 0.203 4.848 4.640 0.009 0.000 0.210 89 D C 0.483 176.786 176.300 0.006 0.000 1.102 89 D CA 0.296 54.298 54.000 0.003 0.000 0.840 89 D CB 1.489 42.292 40.800 0.004 0.000 0.990 89 D HN 0.661 nan 8.370 nan 0.000 0.505 90 G N 0.309 109.113 108.800 0.007 0.000 2.742 90 G HA2 0.489 4.454 3.960 0.009 0.000 0.296 90 G HA3 0.489 4.454 3.960 0.009 0.000 0.296 90 G C -1.480 173.431 174.900 0.017 0.000 1.436 90 G CA -0.361 44.749 45.100 0.017 0.000 0.928 90 G HN -0.072 nan 8.290 nan 0.000 0.520 91 V N 1.000 120.932 119.914 0.029 0.000 2.623 91 V HA 0.533 4.658 4.120 0.009 0.000 0.304 91 V C -0.440 175.708 176.094 0.090 0.000 1.054 91 V CA -0.776 61.547 62.300 0.039 0.000 0.882 91 V CB 1.835 33.662 31.823 0.006 0.000 1.002 91 V HN 0.665 nan 8.190 nan 0.000 0.424 92 V N 4.164 124.135 119.914 0.095 0.000 2.328 92 V HA 0.369 4.494 4.120 0.009 0.000 0.278 92 V C -0.093 176.101 176.094 0.166 0.000 1.021 92 V CA -0.559 61.820 62.300 0.132 0.000 0.838 92 V CB 1.186 33.064 31.823 0.091 0.000 0.999 92 V HN 0.883 nan 8.190 nan 0.000 0.447 93 H N 3.985 123.151 119.070 0.160 0.000 2.705 93 H HA 0.370 4.932 4.556 0.010 0.000 0.291 93 H C -0.107 175.291 175.328 0.117 0.000 1.085 93 H CA 0.138 56.291 56.048 0.175 0.000 1.357 93 H CB 1.488 31.466 29.762 0.361 0.000 1.419 93 H HN 0.625 nan 8.280 nan 0.000 0.462 94 S N 6.885 122.577 115.700 -0.014 0.000 2.526 94 S HA 0.340 4.815 4.470 0.009 0.000 0.220 94 S C -0.545 174.028 174.600 -0.044 0.000 1.159 94 S CA -0.539 57.687 58.200 0.044 0.000 1.196 94 S CB -0.616 62.626 63.200 0.070 0.000 1.225 94 S HN 0.565 nan 8.310 nan 0.000 0.432 95 I N 1.711 122.176 120.570 -0.175 0.000 2.433 95 I HA 0.705 4.881 4.170 0.009 0.000 0.292 95 I C 0.436 176.587 176.117 0.056 0.000 1.001 95 I CA -0.631 60.572 61.300 -0.161 0.000 1.119 95 I CB 2.068 39.825 38.000 -0.406 0.000 1.289 95 I HN 0.452 nan 8.210 nan 0.000 0.438 96 G N 5.207 114.053 108.800 0.077 0.000 2.718 96 G HA2 0.728 4.693 3.960 0.009 0.000 0.295 96 G HA3 0.728 4.693 3.960 0.009 0.000 0.295 96 G C -2.057 172.951 174.900 0.181 0.000 1.421 96 G CA -0.422 44.756 45.100 0.131 0.000 0.902 96 G HN 0.382 nan 8.290 nan 0.000 0.501 97 F N 1.197 121.134 119.950 -0.022 0.000 2.654 97 F HA 0.754 5.287 4.527 0.009 0.000 0.314 97 F C -1.615 174.162 175.800 -0.039 0.000 1.116 97 F CA -1.095 56.880 58.000 -0.041 0.000 1.017 97 F CB 2.383 41.335 39.000 -0.079 0.000 1.285 97 F HN 0.609 nan 8.300 nan 0.000 0.448 98 M N 8.279 127.388 119.600 -0.819 0.000 2.267 98 M HA 0.611 5.096 4.480 0.009 0.000 0.289 98 M C -2.808 172.845 176.300 -1.079 0.000 1.043 98 M CA -2.260 52.550 55.300 -0.817 0.000 0.928 98 M CB 1.977 34.350 32.600 -0.379 0.000 1.613 98 M HN 0.282 nan 8.290 nan 0.000 0.450 99 P HA 0.078 nan 4.420 nan 0.000 0.268 99 P C -0.078 177.067 177.300 -0.258 0.000 1.208 99 P CA -0.050 62.763 63.100 -0.477 0.000 0.777 99 P CB 0.493 32.072 31.700 -0.202 0.000 0.875 100 Q N 0.290 120.014 119.800 -0.126 0.000 2.364 100 Q HA -0.127 4.218 4.340 0.009 0.000 0.209 100 Q C 1.718 177.693 176.000 -0.041 0.000 0.977 100 Q CA 1.383 57.148 55.803 -0.063 0.000 0.885 100 Q CB -0.581 28.147 28.738 -0.015 0.000 0.941 100 Q HN 0.522 nan 8.270 nan 0.000 0.464 101 T N -0.606 113.913 114.554 -0.058 0.000 2.962 101 T HA -0.049 4.306 4.350 0.009 0.000 0.270 101 T C 1.217 175.892 174.700 -0.042 0.000 1.088 101 T CA 1.330 63.402 62.100 -0.047 0.000 1.127 101 T CB -0.039 68.786 68.868 -0.071 0.000 0.883 101 T HN 0.445 nan 8.240 nan 0.000 0.493 102 G N 0.149 108.915 108.800 -0.057 0.000 3.969 102 G HA2 0.500 4.465 3.960 0.009 0.000 0.291 102 G HA3 0.500 4.465 3.960 0.009 0.000 0.291 102 G C -0.199 174.777 174.900 0.126 0.000 1.016 102 G CA -0.313 44.818 45.100 0.051 0.000 0.819 102 G HN 0.442 nan 8.290 nan 0.000 0.493 103 M N 0.482 120.106 119.600 0.040 0.000 2.310 103 M HA 0.464 4.949 4.480 0.009 0.000 0.242 103 M C 0.001 176.315 176.300 0.022 0.000 1.000 103 M CA 0.332 55.642 55.300 0.016 0.000 0.970 103 M CB 1.239 33.787 32.600 -0.087 0.000 2.191 103 M HN 0.480 nan 8.290 nan 0.000 0.470 104 G N 2.709 111.543 108.800 0.057 0.000 2.181 104 G HA2 -0.084 3.881 3.960 0.009 0.000 0.098 104 G HA3 -0.084 3.881 3.960 0.009 0.000 0.098 104 G C -0.332 174.603 174.900 0.058 0.000 1.237 104 G CA 0.055 45.185 45.100 0.050 0.000 1.238 104 G HN 0.650 nan 8.290 nan 0.000 0.468 105 I N 1.724 122.323 120.570 0.048 0.000 2.852 105 I HA 0.311 4.486 4.170 0.009 0.000 0.264 105 I C 0.963 177.115 176.117 0.058 0.000 1.179 105 I CA 0.379 61.708 61.300 0.048 0.000 1.480 105 I CB -0.292 37.730 38.000 0.038 0.000 1.111 105 I HN 0.413 nan 8.210 nan 0.000 0.441 106 N N 1.767 120.503 118.700 0.060 0.000 2.356 106 N HA 0.016 4.761 4.740 0.009 0.000 0.252 106 N C -2.444 173.129 175.510 0.105 0.000 1.241 106 N CA -0.807 52.287 53.050 0.072 0.000 0.861 106 N CB 0.275 38.798 38.487 0.061 0.000 1.075 106 N HN 0.053 nan 8.380 nan 0.000 0.461 107 P HA 0.039 nan 4.420 nan 0.000 0.271 107 P C 0.335 177.757 177.300 0.203 0.000 1.218 107 P CA -0.172 63.011 63.100 0.138 0.000 0.780 107 P CB 0.313 32.094 31.700 0.136 0.000 0.901 108 F N 1.736 121.702 119.950 0.027 0.000 2.250 108 F HA -0.155 4.378 4.527 0.010 0.000 0.301 108 F C 1.395 177.402 175.800 0.346 0.000 1.077 108 F CA 1.538 59.586 58.000 0.080 0.000 1.348 108 F CB -0.205 38.654 39.000 -0.235 0.000 1.040 108 F HN 0.139 nan 8.300 nan 0.000 0.509 109 F N 0.093 120.190 119.950 0.244 0.000 2.710 109 F HA 0.041 4.573 4.527 0.009 0.000 0.298 109 F C 1.615 177.462 175.800 0.078 0.000 1.137 109 F CA 0.506 58.603 58.000 0.162 0.000 1.444 109 F CB -0.689 38.411 39.000 0.166 0.000 1.111 109 F HN -0.058 nan 8.300 nan 0.000 0.580 110 D N -0.355 120.192 120.400 0.245 0.000 2.369 110 D HA 0.188 4.833 4.640 0.009 0.000 0.211 110 D C 0.804 177.122 176.300 0.030 0.000 1.077 110 D CA 0.162 54.236 54.000 0.123 0.000 0.842 110 D CB 0.043 40.909 40.800 0.110 0.000 0.947 110 D HN -0.009 nan 8.370 nan 0.000 0.509 111 A N 2.019 124.827 122.820 -0.020 0.000 2.444 111 A HA 0.410 4.735 4.320 0.009 0.000 0.273 111 A C -2.138 175.300 177.584 -0.243 0.000 1.136 111 A CA -0.946 50.979 52.037 -0.187 0.000 0.799 111 A CB -0.018 18.742 19.000 -0.399 0.000 1.081 111 A HN -0.071 nan 8.150 nan 0.000 0.509 112 P HA 0.026 nan 4.420 nan 0.000 0.269 112 P C 0.449 177.627 177.300 -0.203 0.000 1.209 112 P CA -0.117 62.898 63.100 -0.142 0.000 0.776 112 P CB 0.329 31.972 31.700 -0.095 0.000 0.876 113 Y N 3.124 123.270 120.300 -0.257 0.000 2.165 113 Y HA -0.269 4.285 4.550 0.007 0.000 0.286 113 Y C 2.371 178.147 175.900 -0.207 0.000 1.155 113 Y CA 2.197 60.134 58.100 -0.272 0.000 1.164 113 Y CB -1.090 37.255 38.460 -0.192 0.000 0.978 113 Y HN 0.453 nan 8.280 nan 0.000 0.513 114 A N -0.129 122.576 122.820 -0.191 0.000 1.958 114 A HA -0.245 4.080 4.320 0.009 0.000 0.221 114 A C 2.001 179.427 177.584 -0.263 0.000 1.178 114 A CA 2.261 54.168 52.037 -0.216 0.000 0.642 114 A CB -0.731 18.213 19.000 -0.093 0.000 0.816 114 A HN 0.563 nan 8.150 nan 0.000 0.453 115 D N -0.818 119.426 120.400 -0.260 0.000 2.183 115 D HA -0.010 4.635 4.640 0.009 0.000 0.205 115 D C 2.074 178.189 176.300 -0.310 0.000 0.962 115 D CA 1.168 55.032 54.000 -0.226 0.000 0.849 115 D CB -0.154 40.531 40.800 -0.191 0.000 0.978 115 D HN 0.240 nan 8.370 nan 0.000 0.488 116 V N 0.767 120.403 119.914 -0.464 0.000 2.427 116 V HA -0.167 3.958 4.120 0.009 0.000 0.248 116 V C 2.562 178.372 176.094 -0.474 0.000 1.051 116 V CA 1.439 63.437 62.300 -0.505 0.000 1.048 116 V CB -0.322 31.033 31.823 -0.780 0.000 0.666 116 V HN 0.140 nan 8.190 nan 0.000 0.456 117 S N -0.802 114.439 115.700 -0.764 0.000 2.402 117 S HA -0.227 4.249 4.470 0.009 0.000 0.229 117 S C 2.104 176.560 174.600 -0.240 0.000 1.021 117 S CA 1.868 59.670 58.200 -0.664 0.000 0.974 117 S CB -0.182 62.475 63.200 -0.904 0.000 0.800 117 S HN 0.609 nan 8.310 nan 0.000 0.484 118 K N 0.107 120.406 120.400 -0.168 0.000 2.031 118 K HA -0.013 4.312 4.320 0.009 0.000 0.205 118 K C 2.199 178.854 176.600 0.093 0.000 1.049 118 K CA 1.187 57.481 56.287 0.013 0.000 0.939 118 K CB -0.791 31.732 32.500 0.038 0.000 0.717 118 K HN 0.400 nan 8.250 nan 0.000 0.438 119 G N 1.629 110.435 108.800 0.010 0.000 2.446 119 G HA2 -0.245 3.720 3.960 0.009 0.000 0.217 119 G HA3 -0.245 3.720 3.960 0.009 0.000 0.217 119 G C 1.506 176.443 174.900 0.061 0.000 1.168 119 G CA 1.041 46.143 45.100 0.003 0.000 0.771 119 G HN 0.281 nan 8.290 nan 0.000 0.551 120 I N -0.395 120.199 120.570 0.039 0.000 2.394 120 I HA -0.136 4.040 4.170 0.009 0.000 0.251 120 I C 2.394 178.619 176.117 0.180 0.000 1.136 120 I CA 1.141 62.499 61.300 0.097 0.000 1.425 120 I CB -0.375 37.668 38.000 0.071 0.000 1.079 120 I HN 0.311 nan 8.210 nan 0.000 0.425 121 H N 1.019 120.114 119.070 0.042 0.000 2.290 121 H HA -0.174 4.387 4.556 0.008 0.000 0.298 121 H C 2.373 177.791 175.328 0.149 0.000 1.087 121 H CA 1.799 57.896 56.048 0.081 0.000 1.291 121 H CB 0.215 29.973 29.762 -0.007 0.000 1.369 121 H HN 0.219 nan 8.280 nan 0.000 0.492 122 I N -0.378 120.324 120.570 0.220 0.000 2.480 122 I HA -0.158 4.017 4.170 0.009 0.000 0.251 122 I C 2.211 178.448 176.117 0.200 0.000 1.124 122 I CA 0.787 62.155 61.300 0.114 0.000 1.444 122 I CB 0.100 38.128 38.000 0.048 0.000 1.098 122 I HN 0.228 nan 8.210 nan 0.000 0.428 123 S N 0.478 116.299 115.700 0.200 0.000 2.425 123 S HA 0.152 4.627 4.470 0.009 0.000 0.225 123 S C 1.843 176.558 174.600 0.192 0.000 1.024 123 S CA 0.833 59.155 58.200 0.203 0.000 0.951 123 S CB 0.143 63.422 63.200 0.130 0.000 0.796 123 S HN 0.471 nan 8.310 nan 0.000 0.498 124 A N 0.420 123.352 122.820 0.187 0.000 2.010 124 A HA 0.328 4.653 4.320 0.009 0.000 0.210 124 A C 1.792 179.486 177.584 0.183 0.000 1.479 124 A CA 0.200 52.327 52.037 0.150 0.000 0.748 124 A CB -1.171 17.918 19.000 0.149 0.000 1.125 124 A HN 0.378 nan 8.150 nan 0.000 0.522 125 Y N 2.338 122.711 120.300 0.123 0.000 2.207 125 Y HA -0.227 4.328 4.550 0.007 0.000 0.287 125 Y C 2.692 178.678 175.900 0.145 0.000 1.156 125 Y CA 2.153 60.317 58.100 0.106 0.000 1.182 125 Y CB -0.136 38.354 38.460 0.050 0.000 0.979 125 Y HN 0.399 nan 8.280 nan 0.000 0.521 126 S N -1.078 114.786 115.700 0.273 0.000 2.469 126 S HA -0.279 4.196 4.470 0.009 0.000 0.238 126 S C 1.867 176.550 174.600 0.139 0.000 0.998 126 S CA 1.077 59.411 58.200 0.223 0.000 0.957 126 S CB -1.208 62.203 63.200 0.351 0.000 0.764 126 S HN 0.658 nan 8.310 nan 0.000 0.514 127 Y N 2.383 122.576 120.300 -0.178 0.000 2.242 127 Y HA 0.122 4.679 4.550 0.011 0.000 0.291 127 Y C 2.542 178.334 175.900 -0.180 0.000 1.137 127 Y CA 0.616 58.502 58.100 -0.356 0.000 1.181 127 Y CB -0.898 37.258 38.460 -0.506 0.000 0.989 127 Y HN 0.359 nan 8.280 nan 0.000 0.527 128 A N -0.504 122.178 122.820 -0.230 0.000 1.854 128 A HA -0.140 4.185 4.320 0.009 0.000 0.214 128 A C 2.450 179.842 177.584 -0.321 0.000 1.192 128 A CA 1.956 53.811 52.037 -0.304 0.000 0.611 128 A CB -1.334 17.474 19.000 -0.320 0.000 0.832 128 A HN 0.521 nan 8.150 nan 0.000 0.442 129 S N -0.624 114.854 115.700 -0.371 0.000 2.423 129 S HA -0.128 4.347 4.470 0.009 0.000 0.231 129 S C 1.997 176.530 174.600 -0.112 0.000 1.014 129 S CA 1.627 59.695 58.200 -0.220 0.000 0.965 129 S CB -0.526 62.587 63.200 -0.145 0.000 0.785 129 S HN 0.465 nan 8.310 nan 0.000 0.495 130 M N 1.306 120.849 119.600 -0.095 0.000 2.156 130 M HA 0.063 4.548 4.480 0.009 0.000 0.264 130 M C 2.704 178.916 176.300 -0.147 0.000 1.067 130 M CA 1.378 56.637 55.300 -0.068 0.000 1.131 130 M CB -0.584 32.028 32.600 0.021 0.000 1.368 130 M HN 0.554 nan 8.290 nan 0.000 0.416 131 A N 0.394 123.059 122.820 -0.258 0.000 1.902 131 A HA -0.228 4.097 4.320 0.009 0.000 0.217 131 A C 2.109 179.556 177.584 -0.228 0.000 1.181 131 A CA 1.998 53.863 52.037 -0.287 0.000 0.623 131 A CB -0.717 18.055 19.000 -0.380 0.000 0.818 131 A HN 0.451 nan 8.150 nan 0.000 0.443 132 K N -0.292 119.997 120.400 -0.185 0.000 2.032 132 K HA -0.169 4.156 4.320 0.009 0.000 0.209 132 K C 2.184 178.720 176.600 -0.108 0.000 1.048 132 K CA 1.459 57.668 56.287 -0.130 0.000 0.927 132 K CB -0.370 32.072 32.500 -0.098 0.000 0.712 132 K HN 0.374 nan 8.250 nan 0.000 0.441 133 A N 0.996 123.763 122.820 -0.088 0.000 1.877 133 A HA -0.104 4.221 4.320 0.009 0.000 0.216 133 A C 2.038 179.574 177.584 -0.079 0.000 1.186 133 A CA 1.419 53.422 52.037 -0.058 0.000 0.620 133 A CB -0.386 18.595 19.000 -0.031 0.000 0.822 133 A HN 0.355 nan 8.150 nan 0.000 0.443 134 L N -1.016 120.140 121.223 -0.113 0.000 2.554 134 L HA 0.101 4.446 4.340 0.009 0.000 0.225 134 L C 2.014 178.776 176.870 -0.179 0.000 1.104 134 L CA -0.283 54.489 54.840 -0.114 0.000 0.866 134 L CB -0.105 41.899 42.059 -0.092 0.000 1.047 134 L HN 0.209 nan 8.230 nan 0.000 0.468 135 L N 1.295 122.342 121.223 -0.293 0.000 2.042 135 L HA -0.101 4.244 4.340 0.009 0.000 0.210 135 L C -0.215 176.348 176.870 -0.513 0.000 1.076 135 L CA 2.207 56.710 54.840 -0.562 0.000 0.749 135 L CB -1.756 39.758 42.059 -0.909 0.000 0.893 135 L HN 0.121 nan 8.230 nan 0.000 0.432 136 P HA -0.097 nan 4.420 nan 0.000 0.219 136 P C 1.087 178.409 177.300 0.037 0.000 1.146 136 P CA 1.282 64.402 63.100 0.033 0.000 0.808 136 P CB -0.101 31.627 31.700 0.048 0.000 0.779 137 I N -6.129 114.426 120.570 -0.025 0.000 3.731 137 I HA 0.390 4.565 4.170 0.009 0.000 0.341 137 I C 0.105 176.212 176.117 -0.017 0.000 1.532 137 I CA -0.190 61.106 61.300 -0.007 0.000 1.163 137 I CB -0.460 37.533 38.000 -0.010 0.000 1.339 137 I HN -0.245 nan 8.210 nan 0.000 0.449 138 M N 1.023 120.613 119.600 -0.017 0.000 2.602 138 M HA 0.430 4.915 4.480 0.009 0.000 0.312 138 M C -0.637 175.684 176.300 0.035 0.000 1.181 138 M CA -0.414 54.880 55.300 -0.010 0.000 0.910 138 M CB 2.318 34.887 32.600 -0.051 0.000 1.723 138 M HN 0.184 nan 8.290 nan 0.000 0.459 139 N N 1.473 120.189 118.700 0.026 0.000 2.513 139 N HA 0.378 5.123 4.740 0.009 0.000 0.274 139 N C -2.601 172.933 175.510 0.040 0.000 1.189 139 N CA -1.077 51.992 53.050 0.033 0.000 0.975 139 N CB 0.491 38.988 38.487 0.015 0.000 1.157 139 N HN 0.278 nan 8.380 nan 0.000 0.465 140 P HA 0.062 nan 4.420 nan 0.000 0.267 140 P C 0.722 178.030 177.300 0.013 0.000 1.200 140 P CA 0.561 63.681 63.100 0.033 0.000 0.772 140 P CB 0.515 32.227 31.700 0.021 0.000 0.855 141 G N 0.963 109.768 108.800 0.009 0.000 2.199 141 G HA2 -0.172 3.793 3.960 0.009 0.000 0.254 141 G HA3 -0.172 3.793 3.960 0.009 0.000 0.254 141 G C 0.663 175.561 174.900 -0.004 0.000 0.982 141 G CA -0.075 45.020 45.100 -0.008 0.000 0.632 141 G HN 0.902 nan 8.290 nan 0.000 0.529 142 G N -0.482 108.323 108.800 0.008 0.000 2.651 142 G HA2 0.581 4.546 3.960 0.009 0.000 0.260 142 G HA3 0.581 4.546 3.960 0.009 0.000 0.260 142 G C 0.144 175.051 174.900 0.013 0.000 1.216 142 G CA 0.962 46.067 45.100 0.008 0.000 0.913 142 G HN 1.585 nan 8.290 nan 0.000 0.535 143 S N -0.920 114.790 115.700 0.016 0.000 2.614 143 S HA 0.527 5.002 4.470 0.009 0.000 0.275 143 S C -0.794 173.828 174.600 0.037 0.000 1.161 143 S CA -0.817 57.401 58.200 0.030 0.000 0.969 143 S CB 0.788 64.011 63.200 0.038 0.000 1.059 143 S HN 0.466 nan 8.310 nan 0.000 0.482 144 I N 4.433 125.032 120.570 0.049 0.000 2.321 144 I HA 0.576 4.751 4.170 0.009 0.000 0.291 144 I C -0.363 175.868 176.117 0.190 0.000 0.998 144 I CA -0.910 60.440 61.300 0.084 0.000 1.227 144 I CB 1.745 39.744 38.000 -0.002 0.000 1.368 144 I HN 0.473 nan 8.210 nan 0.000 0.466 145 V N 6.041 126.082 119.914 0.212 0.000 2.588 145 V HA 0.892 5.017 4.120 0.009 0.000 0.304 145 V C -0.161 176.071 176.094 0.230 0.000 1.042 145 V CA -0.023 62.389 62.300 0.186 0.000 0.877 145 V CB 1.644 33.528 31.823 0.102 0.000 0.996 145 V HN 0.801 nan 8.190 nan 0.000 0.425 146 G N 6.159 114.992 108.800 0.055 0.000 2.511 146 G HA2 0.640 4.606 3.960 0.009 0.000 0.318 146 G HA3 0.640 4.606 3.960 0.009 0.000 0.318 146 G C -0.811 174.059 174.900 -0.051 0.000 1.210 146 G CA -1.025 44.055 45.100 -0.034 0.000 0.969 146 G HN 0.609 nan 8.290 nan 0.000 0.484 147 M N 1.274 120.901 119.600 0.045 0.000 2.264 147 M HA 0.441 4.926 4.480 0.009 0.000 0.352 147 M C -0.985 175.338 176.300 0.038 0.000 1.173 147 M CA -0.768 54.564 55.300 0.052 0.000 1.075 147 M CB 1.367 34.031 32.600 0.106 0.000 1.621 147 M HN 0.569 nan 8.290 nan 0.000 0.457 148 D N 1.491 121.914 120.400 0.038 0.000 2.581 148 D HA 0.582 5.227 4.640 0.009 0.000 0.232 148 D C -2.056 174.341 176.300 0.162 0.000 1.143 148 D CA -0.309 53.720 54.000 0.049 0.000 0.881 148 D CB 1.996 42.746 40.800 -0.082 0.000 1.500 148 D HN 0.446 nan 8.370 nan 0.000 0.458 149 F N 1.798 121.760 119.950 0.020 0.000 2.579 149 F HA 0.229 4.768 4.527 0.021 0.000 0.325 149 F C -0.522 175.300 175.800 0.037 0.000 1.162 149 F CA -0.984 57.007 58.000 -0.016 0.000 0.946 149 F CB 1.300 40.244 39.000 -0.093 0.000 1.211 149 F HN 0.169 nan 8.300 nan 0.000 0.447 150 D N 8.129 128.328 120.400 -0.334 0.000 2.662 150 D HA -0.019 4.626 4.640 0.009 0.000 0.237 150 D C -1.970 174.268 176.300 -0.104 0.000 1.154 150 D CA -0.657 53.258 54.000 -0.142 0.000 0.861 150 D CB 1.021 41.761 40.800 -0.100 0.000 1.146 150 D HN 0.270 nan 8.370 nan 0.000 0.518 151 P HA 0.162 nan 4.420 nan 0.000 0.280 151 P C 0.677 178.001 177.300 0.040 0.000 1.431 151 P CA -0.257 62.891 63.100 0.079 0.000 1.058 151 P CB 0.552 32.334 31.700 0.137 0.000 1.521 152 S N 0.023 115.732 115.700 0.015 0.000 2.440 152 S HA -0.030 4.445 4.470 0.009 0.000 0.238 152 S C 0.982 175.573 174.600 -0.014 0.000 1.010 152 S CA 0.882 59.085 58.200 0.005 0.000 0.972 152 S CB -0.236 62.965 63.200 0.001 0.000 0.774 152 S HN 0.281 nan 8.310 nan 0.000 0.501 153 R N -0.139 120.348 120.500 -0.022 0.000 2.807 153 R HA 0.658 5.003 4.340 0.009 0.000 0.276 153 R C -0.751 175.534 176.300 -0.026 0.000 0.979 153 R CA -0.628 55.452 56.100 -0.034 0.000 0.928 153 R CB 1.573 31.844 30.300 -0.047 0.000 1.191 153 R HN 0.138 nan 8.270 nan 0.000 0.471 154 A N 3.445 126.232 122.820 -0.056 0.000 2.371 154 A HA 0.562 4.888 4.320 0.009 0.000 0.257 154 A C 0.148 177.708 177.584 -0.040 0.000 1.089 154 A CA -0.238 51.752 52.037 -0.078 0.000 0.794 154 A CB 0.341 19.242 19.000 -0.165 0.000 1.029 154 A HN 0.787 nan 8.150 nan 0.000 0.488 155 M N 1.419 121.015 119.600 -0.007 0.000 2.520 155 M HA 0.626 5.111 4.480 0.009 0.000 0.283 155 M C -2.969 173.354 176.300 0.038 0.000 1.237 155 M CA -1.920 53.399 55.300 0.031 0.000 0.885 155 M CB 1.860 34.516 32.600 0.094 0.000 1.727 155 M HN 0.374 nan 8.290 nan 0.000 0.468 156 P HA 0.262 nan 4.420 nan 0.000 0.270 156 P C 0.492 177.846 177.300 0.090 0.000 1.223 156 P CA 0.997 64.120 63.100 0.037 0.000 0.785 156 P CB 0.971 32.689 31.700 0.031 0.000 0.923 157 A N 0.993 123.866 122.820 0.088 0.000 1.693 157 A HA -0.366 3.959 4.320 0.009 0.000 0.227 157 A C 1.734 179.419 177.584 0.167 0.000 0.457 157 A CA 1.787 53.892 52.037 0.113 0.000 1.106 157 A CB -2.962 16.098 19.000 0.100 0.000 1.453 157 A HN 0.558 nan 8.150 nan 0.000 0.714 158 Y N 1.138 121.463 120.300 0.042 0.000 2.242 158 Y HA -0.031 4.522 4.550 0.005 0.000 0.291 158 Y C 1.588 177.543 175.900 0.091 0.000 1.137 158 Y CA 2.089 60.221 58.100 0.054 0.000 1.181 158 Y CB -0.098 38.412 38.460 0.083 0.000 0.989 158 Y HN 0.758 nan 8.280 nan 0.000 0.527 159 N N -1.872 116.911 118.700 0.138 0.000 1.293 159 N HA -0.379 4.366 4.740 0.009 0.000 0.140 159 N C 0.747 176.315 175.510 0.097 0.000 0.753 159 N CA 1.970 55.102 53.050 0.137 0.000 0.979 159 N CB -1.822 36.826 38.487 0.269 0.000 1.228 159 N HN 0.466 nan 8.380 nan 0.000 0.509 160 W N 0.581 121.983 121.300 0.170 0.000 2.611 160 W HA 0.121 4.788 4.660 0.013 0.000 0.251 160 W C 2.501 178.964 176.519 -0.093 0.000 1.265 160 W CA 0.695 58.080 57.345 0.065 0.000 1.295 160 W CB -0.261 29.154 29.460 -0.074 0.000 1.129 160 W HN 0.427 nan 8.180 nan 0.000 0.630 161 M N 0.293 119.826 119.600 -0.111 0.000 2.175 161 M HA -0.126 4.359 4.480 0.009 0.000 0.264 161 M C 1.937 178.033 176.300 -0.340 0.000 1.063 161 M CA 2.007 57.068 55.300 -0.397 0.000 1.119 161 M CB -1.020 31.059 32.600 -0.868 0.000 1.377 161 M HN -0.180 nan 8.290 nan 0.000 0.415 162 T N -0.389 114.016 114.554 -0.249 0.000 2.720 162 T HA -0.140 4.216 4.350 0.009 0.000 0.268 162 T C 1.852 176.635 174.700 0.137 0.000 1.037 162 T CA 1.853 64.075 62.100 0.203 0.000 1.144 162 T CB -0.827 68.210 68.868 0.281 0.000 0.864 162 T HN 0.272 nan 8.240 nan 0.000 0.444 163 V N 1.752 121.732 119.914 0.110 0.000 2.427 163 V HA -0.136 3.990 4.120 0.009 0.000 0.248 163 V C 2.952 179.151 176.094 0.176 0.000 1.051 163 V CA 1.452 63.847 62.300 0.159 0.000 1.048 163 V CB -1.367 30.614 31.823 0.264 0.000 0.666 163 V HN 0.559 nan 8.190 nan 0.000 0.456 164 A N 0.134 123.048 122.820 0.156 0.000 1.873 164 A HA -0.250 4.075 4.320 0.009 0.000 0.218 164 A C 2.266 179.920 177.584 0.116 0.000 1.193 164 A CA 1.988 54.099 52.037 0.123 0.000 0.629 164 A CB -0.526 18.517 19.000 0.071 0.000 0.826 164 A HN 0.401 nan 8.150 nan 0.000 0.447 165 K N 0.352 120.829 120.400 0.128 0.000 2.152 165 K HA -0.055 4.270 4.320 0.009 0.000 0.206 165 K C 2.266 178.930 176.600 0.106 0.000 1.048 165 K CA 1.429 57.801 56.287 0.140 0.000 0.933 165 K CB -0.863 31.784 32.500 0.245 0.000 0.721 165 K HN 0.456 nan 8.250 nan 0.000 0.447 166 S N 0.875 116.644 115.700 0.115 0.000 2.368 166 S HA -0.110 4.365 4.470 0.009 0.000 0.225 166 S C 2.034 176.690 174.600 0.094 0.000 1.030 166 S CA 1.193 59.450 58.200 0.095 0.000 0.999 166 S CB -0.160 63.096 63.200 0.094 0.000 0.844 166 S HN 0.460 nan 8.310 nan 0.000 0.459 167 A N 1.328 124.214 122.820 0.109 0.000 1.898 167 A HA 0.024 4.349 4.320 0.009 0.000 0.216 167 A C 2.097 179.738 177.584 0.095 0.000 1.181 167 A CA 1.014 53.119 52.037 0.113 0.000 0.620 167 A CB -0.780 18.299 19.000 0.132 0.000 0.819 167 A HN 0.456 nan 8.150 nan 0.000 0.442 168 L N -0.422 120.841 121.223 0.068 0.000 2.013 168 L HA -0.271 4.074 4.340 0.009 0.000 0.212 168 L C 2.615 179.475 176.870 -0.017 0.000 1.073 168 L CA 2.226 57.068 54.840 0.004 0.000 0.753 168 L CB -0.458 41.571 42.059 -0.051 0.000 0.890 168 L HN 0.535 nan 8.230 nan 0.000 0.432 169 E N -1.185 119.014 120.200 -0.002 0.000 2.118 169 E HA -0.241 4.114 4.350 0.009 0.000 0.195 169 E C 2.247 178.877 176.600 0.050 0.000 0.992 169 E CA 1.436 57.833 56.400 -0.005 0.000 0.804 169 E CB -0.027 29.677 29.700 0.006 0.000 0.741 169 E HN 0.356 nan 8.360 nan 0.000 0.458 170 S N -0.227 115.533 115.700 0.099 0.000 2.371 170 S HA -0.096 4.379 4.470 0.009 0.000 0.224 170 S C 2.068 176.836 174.600 0.280 0.000 1.029 170 S CA 0.555 58.861 58.200 0.177 0.000 0.978 170 S CB 0.015 63.322 63.200 0.178 0.000 0.833 170 S HN 0.053 nan 8.310 nan 0.000 0.466 171 V N 2.631 122.674 119.914 0.214 0.000 2.287 171 V HA -0.195 3.930 4.120 0.009 0.000 0.248 171 V C 2.383 178.637 176.094 0.266 0.000 1.053 171 V CA 2.192 64.635 62.300 0.238 0.000 1.027 171 V CB -1.092 30.832 31.823 0.167 0.000 0.646 171 V HN 0.568 nan 8.190 nan 0.000 0.447 172 N N 0.356 119.173 118.700 0.195 0.000 2.091 172 N HA -0.233 4.512 4.740 0.009 0.000 0.193 172 N C 1.926 177.518 175.510 0.137 0.000 1.021 172 N CA 1.871 55.039 53.050 0.197 0.000 0.862 172 N CB -0.217 38.267 38.487 -0.005 0.000 1.018 172 N HN 0.432 nan 8.380 nan 0.000 0.429 173 R N -1.463 119.080 120.500 0.072 0.000 2.092 173 R HA -0.033 4.312 4.340 0.009 0.000 0.231 173 R C 1.864 178.073 176.300 -0.150 0.000 1.119 173 R CA 1.298 57.366 56.100 -0.052 0.000 0.970 173 R CB -0.337 29.893 30.300 -0.117 0.000 0.864 173 R HN 0.296 nan 8.270 nan 0.000 0.440 174 F N -0.291 119.688 119.950 0.049 0.000 2.234 174 F HA -0.111 4.422 4.527 0.009 0.000 0.296 174 F C 2.288 178.105 175.800 0.028 0.000 1.089 174 F CA 0.712 58.735 58.000 0.038 0.000 1.343 174 F CB -0.227 38.794 39.000 0.036 0.000 1.040 174 F HN -0.232 nan 8.300 nan 0.000 0.498 175 V N -0.122 119.908 119.914 0.193 0.000 2.407 175 V HA -0.312 3.814 4.120 0.009 0.000 0.248 175 V C 2.486 178.611 176.094 0.051 0.000 1.055 175 V CA 1.818 64.165 62.300 0.079 0.000 1.049 175 V CB -1.125 30.721 31.823 0.039 0.000 0.662 175 V HN 0.357 nan 8.190 nan 0.000 0.455 176 A N -0.379 122.475 122.820 0.057 0.000 1.968 176 A HA -0.155 4.170 4.320 0.009 0.000 0.217 176 A C 2.337 179.936 177.584 0.024 0.000 1.169 176 A CA 1.217 53.275 52.037 0.034 0.000 0.638 176 A CB -0.420 18.593 19.000 0.022 0.000 0.812 176 A HN 0.484 nan 8.150 nan 0.000 0.446 177 R N -0.217 120.287 120.500 0.007 0.000 2.112 177 R HA -0.174 4.172 4.340 0.009 0.000 0.242 177 R C 1.982 178.321 176.300 0.065 0.000 1.137 177 R CA 1.699 57.810 56.100 0.018 0.000 0.944 177 R CB -0.365 29.948 30.300 0.021 0.000 0.857 177 R HN 0.492 nan 8.270 nan 0.000 0.435 178 E N 0.271 120.524 120.200 0.089 0.000 2.072 178 E HA -0.071 4.284 4.350 0.009 0.000 0.190 178 E C 2.010 178.715 176.600 0.175 0.000 0.982 178 E CA 1.175 57.650 56.400 0.126 0.000 0.803 178 E CB -0.324 29.434 29.700 0.097 0.000 0.755 178 E HN 0.338 nan 8.360 nan 0.000 0.453 179 A N 1.235 124.111 122.820 0.094 0.000 1.933 179 A HA -0.082 4.243 4.320 0.009 0.000 0.218 179 A C 2.468 180.152 177.584 0.166 0.000 1.175 179 A CA 1.856 53.944 52.037 0.085 0.000 0.628 179 A CB -1.089 17.916 19.000 0.009 0.000 0.814 179 A HN 0.329 nan 8.150 nan 0.000 0.444 180 G N -0.172 108.695 108.800 0.111 0.000 2.448 180 G HA2 -0.229 3.736 3.960 0.009 0.000 0.219 180 G HA3 -0.229 3.736 3.960 0.009 0.000 0.219 180 G C 1.539 176.485 174.900 0.077 0.000 1.127 180 G CA 1.033 46.181 45.100 0.080 0.000 0.766 180 G HN 0.618 nan 8.290 nan 0.000 0.552 181 K N -0.756 119.700 120.400 0.093 0.000 2.360 181 K HA -0.072 4.253 4.320 0.009 0.000 0.201 181 K C 1.239 177.755 176.600 -0.140 0.000 1.046 181 K CA 0.834 57.106 56.287 -0.026 0.000 0.940 181 K CB -0.138 32.327 32.500 -0.058 0.000 0.748 181 K HN 0.506 nan 8.250 nan 0.000 0.465 182 Y N -0.491 119.804 120.300 -0.008 0.000 2.467 182 Y HA 0.209 4.764 4.550 0.008 0.000 0.250 182 Y C 1.249 177.143 175.900 -0.011 0.000 1.155 182 Y CA -0.033 58.061 58.100 -0.010 0.000 1.249 182 Y CB 0.892 39.344 38.460 -0.012 0.000 1.146 182 Y HN 0.139 nan 8.280 nan 0.000 0.524 183 G N 0.825 109.689 108.800 0.107 0.000 2.198 183 G HA2 -0.252 3.713 3.960 0.009 0.000 0.260 183 G HA3 -0.252 3.713 3.960 0.009 0.000 0.260 183 G C -0.279 174.659 174.900 0.063 0.000 1.025 183 G CA 0.423 45.559 45.100 0.062 0.000 0.769 183 G HN 0.161 nan 8.290 nan 0.000 0.507 184 V N -0.069 119.895 119.914 0.083 0.000 2.667 184 V HA 0.699 4.824 4.120 0.009 0.000 0.308 184 V C 0.697 176.814 176.094 0.038 0.000 1.048 184 V CA -0.979 61.351 62.300 0.050 0.000 0.928 184 V CB 1.812 33.656 31.823 0.035 0.000 1.004 184 V HN 0.412 nan 8.190 nan 0.000 0.444 185 R N 1.307 121.825 120.500 0.029 0.000 2.720 185 R HA 0.762 5.107 4.340 0.009 0.000 0.272 185 R C -0.740 175.588 176.300 0.046 0.000 0.991 185 R CA -0.535 55.585 56.100 0.034 0.000 1.010 185 R CB 1.809 32.129 30.300 0.032 0.000 1.141 185 R HN 0.632 nan 8.270 nan 0.000 0.494 186 S N 1.139 116.877 115.700 0.064 0.000 2.720 186 S HA 0.428 4.903 4.470 0.009 0.000 0.278 186 S C -1.454 173.211 174.600 0.109 0.000 1.172 186 S CA -0.762 57.510 58.200 0.120 0.000 1.019 186 S CB 0.500 63.780 63.200 0.133 0.000 1.049 186 S HN 0.608 nan 8.310 nan 0.000 0.483 187 N N 2.613 121.375 118.700 0.104 0.000 2.416 187 N HA 0.528 5.273 4.740 0.009 0.000 0.276 187 N C -1.949 173.538 175.510 -0.038 0.000 1.261 187 N CA -0.654 52.408 53.050 0.021 0.000 0.790 187 N CB 1.506 40.003 38.487 0.016 0.000 1.554 187 N HN 0.366 nan 8.380 nan 0.000 0.481 188 L N 1.120 122.276 121.223 -0.113 0.000 2.334 188 L HA 0.492 4.837 4.340 0.009 0.000 0.276 188 L C -0.412 176.362 176.870 -0.161 0.000 1.014 188 L CA -0.877 53.860 54.840 -0.172 0.000 0.815 188 L CB 1.744 43.665 42.059 -0.230 0.000 1.268 188 L HN 0.278 nan 8.230 nan 0.000 0.428 189 V N 3.026 122.872 119.914 -0.113 0.000 2.333 189 V HA 0.551 4.676 4.120 0.009 0.000 0.274 189 V C 0.477 176.498 176.094 -0.121 0.000 1.028 189 V CA -0.915 61.321 62.300 -0.107 0.000 0.851 189 V CB 1.026 32.843 31.823 -0.009 0.000 1.000 189 V HN 0.854 nan 8.190 nan 0.000 0.456 190 A N 4.800 127.462 122.820 -0.263 0.000 2.437 190 A HA 0.733 5.058 4.320 0.009 0.000 0.303 190 A C 0.600 178.162 177.584 -0.036 0.000 1.324 190 A CA 0.054 51.966 52.037 -0.207 0.000 0.983 190 A CB -0.056 18.642 19.000 -0.503 0.000 1.142 190 A HN 1.147 nan 8.150 nan 0.000 0.541 191 A N 2.684 125.551 122.820 0.078 0.000 2.295 191 A HA 0.758 5.083 4.320 0.009 0.000 0.318 191 A C 0.891 178.516 177.584 0.068 0.000 1.134 191 A CA 0.043 52.156 52.037 0.128 0.000 0.827 191 A CB 0.464 19.580 19.000 0.194 0.000 1.136 191 A HN 1.411 nan 8.150 nan 0.000 0.493 192 G N 0.431 109.063 108.800 -0.281 0.000 2.712 192 G HA2 0.456 4.421 3.960 0.009 0.000 0.258 192 G HA3 0.456 4.421 3.960 0.009 0.000 0.258 192 G C -2.479 172.247 174.900 -0.290 0.000 1.241 192 G CA -0.952 43.606 45.100 -0.903 0.000 0.923 192 G HN 0.574 nan 8.290 nan 0.000 0.548 193 P HA 0.242 nan 4.420 nan 0.000 0.276 193 P C -0.530 176.877 177.300 0.178 0.000 1.253 193 P CA 0.012 62.977 63.100 -0.224 0.000 0.766 193 P CB 1.033 32.507 31.700 -0.376 0.000 0.845 194 I N 4.090 124.702 120.570 0.070 0.000 2.493 194 I HA 0.297 4.472 4.170 0.009 0.000 0.298 194 I C 1.123 177.235 176.117 -0.010 0.000 0.998 194 I CA -0.987 60.344 61.300 0.052 0.000 1.137 194 I CB 1.540 39.567 38.000 0.045 0.000 1.310 194 I HN 0.162 nan 8.210 nan 0.000 0.445 195 R N 4.186 124.671 120.500 -0.025 0.000 2.609 195 R HA 0.229 4.574 4.340 0.009 0.000 0.271 195 R C -0.060 176.235 176.300 -0.009 0.000 1.403 195 R CA -0.066 56.020 56.100 -0.022 0.000 1.138 195 R CB -0.316 29.966 30.300 -0.029 0.000 1.142 195 R HN 0.586 nan 8.270 nan 0.000 0.559 220 E N 0.640 120.946 120.200 0.177 0.000 2.070 220 E HA -0.186 4.169 4.350 0.009 0.000 0.197 220 E C 1.800 178.497 176.600 0.162 0.000 1.004 220 E CA 1.782 58.273 56.400 0.151 0.000 0.805 220 E CB -0.373 29.386 29.700 0.098 0.000 0.744 220 E HN 0.374 nan 8.360 nan 0.000 0.451 221 G N 0.929 109.821 108.800 0.154 0.000 2.442 221 G HA2 -0.278 3.687 3.960 0.009 0.000 0.219 221 G HA3 -0.278 3.687 3.960 0.009 0.000 0.219 221 G C 1.290 176.262 174.900 0.121 0.000 1.141 221 G CA 0.603 45.770 45.100 0.111 0.000 0.763 221 G HN 0.425 nan 8.290 nan 0.000 0.554 222 W N 1.160 122.474 121.300 0.024 0.000 2.342 222 W HA -0.115 4.549 4.660 0.008 0.000 0.297 222 W C 2.036 178.597 176.519 0.069 0.000 1.213 222 W CA 1.867 59.208 57.345 -0.006 0.000 1.251 222 W CB -0.082 29.354 29.460 -0.040 0.000 1.136 222 W HN 0.329 nan 8.180 nan 0.000 0.526 223 D N -0.622 119.989 120.400 0.350 0.000 2.183 223 D HA -0.154 4.492 4.640 0.009 0.000 0.205 223 D C 2.089 178.479 176.300 0.150 0.000 0.962 223 D CA 1.340 55.523 54.000 0.305 0.000 0.849 223 D CB -0.333 40.631 40.800 0.273 0.000 0.978 223 D HN 0.115 nan 8.370 nan 0.000 0.488 224 Q N -0.298 119.561 119.800 0.098 0.000 2.061 224 Q HA -0.127 4.218 4.340 0.009 0.000 0.204 224 Q C 2.329 178.322 176.000 -0.011 0.000 0.984 224 Q CA 1.298 57.123 55.803 0.038 0.000 0.846 224 Q CB 0.065 28.819 28.738 0.027 0.000 0.902 224 Q HN 0.153 nan 8.270 nan 0.000 0.421 225 R N -0.063 120.401 120.500 -0.060 0.000 2.073 225 R HA 0.062 4.407 4.340 0.009 0.000 0.229 225 R C 0.303 176.520 176.300 -0.139 0.000 1.120 225 R CA 0.558 56.572 56.100 -0.142 0.000 0.967 225 R CB -0.131 30.009 30.300 -0.267 0.000 0.862 225 R HN 0.129 nan 8.270 nan 0.000 0.436 226 A N 1.848 124.604 122.820 -0.107 0.000 2.553 226 A HA 0.047 4.372 4.320 0.009 0.000 0.258 226 A C -1.793 175.792 177.584 0.000 0.000 1.069 226 A CA -0.860 51.157 52.037 -0.034 0.000 0.767 226 A CB 0.057 19.136 19.000 0.132 0.000 0.997 226 A HN 0.153 nan 8.150 nan 0.000 0.512 227 P HA -0.164 nan 4.420 nan 0.000 0.218 227 P C 0.994 178.309 177.300 0.023 0.000 1.148 227 P CA 1.496 64.589 63.100 -0.011 0.000 0.822 227 P CB -0.044 31.637 31.700 -0.030 0.000 0.784 228 I N -6.072 114.530 120.570 0.054 0.000 3.956 228 I HA 0.478 4.653 4.170 0.009 0.000 0.333 228 I C 0.770 176.950 176.117 0.105 0.000 1.302 228 I CA -0.096 61.247 61.300 0.072 0.000 1.122 228 I CB -0.461 37.587 38.000 0.079 0.000 1.013 228 I HN -0.074 nan 8.210 nan 0.000 0.405 229 G N 0.906 109.787 108.800 0.137 0.000 2.730 229 G HA2 -0.236 3.729 3.960 0.009 0.000 0.686 229 G HA3 -0.236 3.729 3.960 0.009 0.000 0.686 229 G C -1.328 173.771 174.900 0.330 0.000 1.343 229 G CA -0.232 44.978 45.100 0.184 0.000 0.826 229 G HN 0.502 nan 8.290 nan 0.000 0.582 230 W N 2.624 123.991 121.300 0.112 0.000 2.884 230 W HA 0.534 5.205 4.660 0.018 0.000 0.336 230 W C -1.123 175.458 176.519 0.103 0.000 1.038 230 W CA -0.901 56.537 57.345 0.155 0.000 1.247 230 W CB 1.953 31.605 29.460 0.320 0.000 1.351 230 W HN 0.614 nan 8.180 nan 0.000 0.446 231 N N 6.487 124.769 118.700 -0.696 0.000 2.469 231 N HA 0.101 4.846 4.740 0.009 0.000 0.253 231 N C 1.249 176.261 175.510 -0.831 0.000 0.970 231 N CA -0.197 52.519 53.050 -0.555 0.000 0.940 231 N CB 1.143 39.416 38.487 -0.357 0.000 1.128 231 N HN 0.505 nan 8.380 nan 0.000 0.503 232 M N 2.575 121.896 119.600 -0.465 0.000 2.394 232 M HA 0.002 4.487 4.480 0.009 0.000 0.264 232 M C 0.224 176.406 176.300 -0.196 0.000 1.073 232 M CA 1.321 56.472 55.300 -0.248 0.000 1.111 232 M CB -0.611 31.992 32.600 0.006 0.000 1.401 232 M HN 0.223 nan 8.290 nan 0.000 0.448 233 K N 1.184 121.473 120.400 -0.184 0.000 2.522 233 K HA 0.104 4.429 4.320 0.009 0.000 0.194 233 K C -0.532 175.967 176.600 -0.168 0.000 1.026 233 K CA 0.114 56.321 56.287 -0.133 0.000 1.119 233 K CB -0.087 32.360 32.500 -0.088 0.000 0.856 233 K HN 0.242 nan 8.250 nan 0.000 0.513 234 D N -0.307 119.936 120.400 -0.261 0.000 2.686 234 D HA 0.290 4.935 4.640 0.009 0.000 0.249 234 D C -0.389 175.715 176.300 -0.326 0.000 1.260 234 D CA -0.482 53.357 54.000 -0.269 0.000 0.910 234 D CB 1.610 42.264 40.800 -0.244 0.000 1.323 234 D HN 0.009 nan 8.370 nan 0.000 0.561 235 A N 2.540 125.130 122.820 -0.382 0.000 2.348 235 A HA 0.120 4.445 4.320 0.009 0.000 0.224 235 A C 1.706 179.140 177.584 -0.250 0.000 1.227 235 A CA 0.357 52.183 52.037 -0.352 0.000 0.885 235 A CB 0.040 18.723 19.000 -0.527 0.000 0.933 235 A HN 0.555 nan 8.150 nan 0.000 0.506 236 T N 1.546 115.969 114.554 -0.218 0.000 2.737 236 T HA -0.068 4.287 4.350 0.009 0.000 0.265 236 T C -0.376 174.311 174.700 -0.021 0.000 1.038 236 T CA 1.821 63.880 62.100 -0.070 0.000 1.144 236 T CB -1.026 67.827 68.868 -0.024 0.000 0.866 236 T HN 0.350 nan 8.240 nan 0.000 0.434 237 P HA -0.039 nan 4.420 nan 0.000 0.217 237 P C 1.480 178.830 177.300 0.084 0.000 1.148 237 P CA 0.639 63.753 63.100 0.024 0.000 0.828 237 P CB -0.180 31.524 31.700 0.006 0.000 0.783 238 V N -0.229 119.738 119.914 0.088 0.000 2.407 238 V HA -0.143 3.982 4.120 0.009 0.000 0.245 238 V C 2.464 178.616 176.094 0.097 0.000 1.041 238 V CA 1.904 64.284 62.300 0.134 0.000 1.040 238 V CB -1.654 30.266 31.823 0.162 0.000 0.671 238 V HN 0.086 nan 8.190 nan 0.000 0.455 239 A N -0.027 122.838 122.820 0.075 0.000 1.908 239 A HA -0.250 4.075 4.320 0.009 0.000 0.218 239 A C 2.289 179.917 177.584 0.074 0.000 1.181 239 A CA 1.993 54.081 52.037 0.086 0.000 0.627 239 A CB -0.434 18.631 19.000 0.108 0.000 0.818 239 A HN 0.528 nan 8.150 nan 0.000 0.445 240 K N -0.949 119.490 120.400 0.064 0.000 2.057 240 K HA -0.107 4.218 4.320 0.009 0.000 0.207 240 K C 2.049 178.690 176.600 0.067 0.000 1.049 240 K CA 1.788 58.109 56.287 0.058 0.000 0.931 240 K CB -0.399 32.129 32.500 0.047 0.000 0.714 240 K HN 0.501 nan 8.250 nan 0.000 0.440 241 T N 1.001 115.602 114.554 0.078 0.000 2.867 241 T HA -0.079 4.276 4.350 0.009 0.000 0.268 241 T C 2.016 176.761 174.700 0.076 0.000 1.057 241 T CA 0.958 63.107 62.100 0.082 0.000 1.136 241 T CB -0.114 68.811 68.868 0.096 0.000 0.874 241 T HN -0.054 nan 8.240 nan 0.000 0.466 242 V N 0.957 120.917 119.914 0.076 0.000 2.295 242 V HA -0.202 3.923 4.120 0.009 0.000 0.246 242 V C 2.819 178.957 176.094 0.073 0.000 1.049 242 V CA 1.357 63.701 62.300 0.073 0.000 1.024 242 V CB -0.865 31.004 31.823 0.077 0.000 0.648 242 V HN 0.579 nan 8.190 nan 0.000 0.447 243 C N 0.298 119.641 119.300 0.071 0.000 2.425 243 C HA -0.038 4.427 4.460 0.009 0.000 0.277 243 C C 3.120 178.164 174.990 0.090 0.000 1.280 243 C CA 0.547 59.609 59.018 0.072 0.000 1.744 243 C CB -1.382 26.396 27.740 0.062 0.000 1.989 243 C HN 0.633 nan 8.230 nan 0.000 0.491 244 A N 0.358 123.233 122.820 0.092 0.000 1.917 244 A HA -0.154 4.171 4.320 0.009 0.000 0.219 244 A C 2.043 179.702 177.584 0.125 0.000 1.182 244 A CA 1.559 53.666 52.037 0.116 0.000 0.633 244 A CB -0.563 18.494 19.000 0.096 0.000 0.819 244 A HN 0.493 nan 8.150 nan 0.000 0.448 245 L N -0.836 120.444 121.223 0.095 0.000 2.217 245 L HA -0.006 4.339 4.340 0.009 0.000 0.211 245 L C 2.274 179.189 176.870 0.075 0.000 1.107 245 L CA 1.285 56.174 54.840 0.081 0.000 0.783 245 L CB -1.096 41.003 42.059 0.066 0.000 0.919 245 L HN 0.411 nan 8.230 nan 0.000 0.442 246 L N -1.048 120.221 121.223 0.076 0.000 2.418 246 L HA -0.023 4.322 4.340 0.009 0.000 0.218 246 L C 1.795 178.702 176.870 0.061 0.000 1.125 246 L CA 0.005 54.883 54.840 0.063 0.000 0.835 246 L CB -0.253 41.841 42.059 0.059 0.000 0.953 246 L HN 0.258 nan 8.230 nan 0.000 0.454 247 S N -1.205 114.550 115.700 0.092 0.000 2.625 247 S HA 0.060 4.536 4.470 0.009 0.000 0.262 247 S C 0.553 175.168 174.600 0.025 0.000 1.223 247 S CA -0.478 57.783 58.200 0.102 0.000 0.993 247 S CB 0.598 63.947 63.200 0.248 0.000 1.051 247 S HN 0.106 nan 8.310 nan 0.000 0.562 248 D N -0.741 119.595 120.400 -0.106 0.000 2.388 248 D HA 0.182 4.827 4.640 0.009 0.000 0.221 248 D C -0.184 175.839 176.300 -0.463 0.000 1.133 248 D CA 0.174 54.000 54.000 -0.291 0.000 0.831 248 D CB -0.160 40.404 40.800 -0.393 0.000 0.962 248 D HN 0.648 nan 8.370 nan 0.000 0.502 249 W N 0.198 121.510 121.300 0.020 0.000 3.220 249 W HA 0.289 4.953 4.660 0.006 0.000 0.328 249 W C 0.587 177.119 176.519 0.022 0.000 1.205 249 W CA -0.144 57.212 57.345 0.020 0.000 1.773 249 W CB 0.732 30.204 29.460 0.021 0.000 1.086 249 W HN -0.172 nan 8.180 nan 0.000 0.622 250 L N 2.210 123.531 121.223 0.163 0.000 2.678 250 L HA 0.260 4.605 4.340 0.009 0.000 0.250 250 L C -1.654 175.246 176.870 0.050 0.000 1.455 250 L CA -1.030 53.874 54.840 0.107 0.000 0.823 250 L CB 0.980 43.102 42.059 0.104 0.000 1.107 250 L HN -0.262 nan 8.230 nan 0.000 0.514 251 P HA 0.074 nan 4.420 nan 0.000 0.251 251 P C 0.879 178.180 177.300 0.002 0.000 1.223 251 P CA 0.336 63.430 63.100 -0.010 0.000 0.796 251 P CB 0.683 32.351 31.700 -0.054 0.000 1.068 252 A N -0.736 122.094 122.820 0.017 0.000 2.500 252 A HA 0.303 4.628 4.320 0.009 0.000 0.267 252 A C 0.624 178.222 177.584 0.023 0.000 1.290 252 A CA 0.085 52.132 52.037 0.017 0.000 0.928 252 A CB -0.371 18.641 19.000 0.020 0.000 1.066 252 A HN 0.172 nan 8.150 nan 0.000 0.516 253 T N -0.568 114.002 114.554 0.027 0.000 2.812 253 T HA 0.603 4.958 4.350 0.009 0.000 0.282 253 T C -0.796 173.919 174.700 0.026 0.000 0.990 253 T CA -0.019 62.099 62.100 0.029 0.000 0.960 253 T CB 1.278 70.168 68.868 0.037 0.000 0.948 253 T HN 0.202 nan 8.240 nan 0.000 0.438 254 T N 2.185 116.751 114.554 0.020 0.000 2.886 254 T HA 0.562 4.917 4.350 0.009 0.000 0.330 254 T C 0.699 175.406 174.700 0.011 0.000 1.488 254 T CA 0.691 62.803 62.100 0.021 0.000 1.054 254 T CB 0.744 69.625 68.868 0.022 0.000 1.348 254 T HN 1.681 nan 8.240 nan 0.000 0.489 255 G N 2.417 111.227 108.800 0.016 0.000 2.153 255 G HA2 -0.155 3.811 3.960 0.009 0.000 0.252 255 G HA3 -0.155 3.811 3.960 0.009 0.000 0.252 255 G C -0.141 174.754 174.900 -0.008 0.000 0.994 255 G CA 0.678 45.779 45.100 0.001 0.000 0.698 255 G HN 0.815 nan 8.290 nan 0.000 0.521 256 D N -0.733 119.662 120.400 -0.008 0.000 2.654 256 D HA 0.756 5.401 4.640 0.009 0.000 0.255 256 D C 0.124 176.385 176.300 -0.066 0.000 1.101 256 D CA -0.590 53.398 54.000 -0.020 0.000 1.116 256 D CB 1.391 42.192 40.800 0.001 0.000 1.348 256 D HN 0.171 nan 8.370 nan 0.000 0.609 257 I N 1.610 122.121 120.570 -0.098 0.000 2.468 257 I HA 0.284 4.459 4.170 0.009 0.000 0.285 257 I C -0.815 175.138 176.117 -0.273 0.000 1.039 257 I CA -0.755 60.389 61.300 -0.259 0.000 1.074 257 I CB 1.795 39.550 38.000 -0.409 0.000 1.228 257 I HN 0.117 nan 8.210 nan 0.000 0.436 258 I N 6.347 126.778 120.570 -0.233 0.000 2.331 258 I HA 0.227 4.402 4.170 0.009 0.000 0.292 258 I C -0.526 175.454 176.117 -0.228 0.000 0.998 258 I CA -0.458 60.775 61.300 -0.112 0.000 1.267 258 I CB 0.344 38.342 38.000 -0.002 0.000 1.386 258 I HN 0.270 nan 8.210 nan 0.000 0.476 259 Y N 5.061 125.349 120.300 -0.021 0.000 2.425 259 Y HA 0.518 5.066 4.550 -0.004 0.000 0.347 259 Y C 0.697 176.619 175.900 0.037 0.000 0.976 259 Y CA -0.679 57.386 58.100 -0.057 0.000 1.190 259 Y CB 0.912 39.262 38.460 -0.183 0.000 1.136 259 Y HN 0.643 nan 8.280 nan 0.000 0.517 260 A N 3.174 126.085 122.820 0.152 0.000 3.094 260 A HA 0.275 4.601 4.320 0.009 0.000 0.288 260 A C 0.105 177.824 177.584 0.224 0.000 1.519 260 A CA -0.410 51.756 52.037 0.215 0.000 1.227 260 A CB -0.620 18.507 19.000 0.210 0.000 1.175 260 A HN 0.760 nan 8.150 nan 0.000 0.568 261 D N -0.023 120.480 120.400 0.171 0.000 2.582 261 D HA 0.209 4.854 4.640 0.009 0.000 0.246 261 D C 0.900 177.213 176.300 0.023 0.000 1.334 261 D CA 0.416 54.364 54.000 -0.085 0.000 0.805 261 D CB -0.512 40.353 40.800 0.109 0.000 1.087 261 D HN 0.900 nan 8.370 nan 0.000 0.499 262 G N 0.318 109.313 108.800 0.326 0.000 2.175 262 G HA2 -0.153 3.812 3.960 0.009 0.000 0.265 262 G HA3 -0.153 3.812 3.960 0.009 0.000 0.265 262 G C 1.275 176.245 174.900 0.117 0.000 0.979 262 G CA 0.731 46.032 45.100 0.334 0.000 0.663 262 G HN 1.482 nan 8.290 nan 0.000 0.533 263 G N -1.310 107.523 108.800 0.056 0.000 2.176 263 G HA2 0.096 4.062 3.960 0.009 0.000 0.253 263 G HA3 0.096 4.062 3.960 0.009 0.000 0.253 263 G C 1.622 176.400 174.900 -0.203 0.000 0.979 263 G CA 1.274 46.345 45.100 -0.049 0.000 0.641 263 G HN 2.051 nan 8.290 nan 0.000 0.530 264 A N 0.551 123.192 122.820 -0.298 0.000 1.940 264 A HA 0.047 4.372 4.320 0.009 0.000 0.219 264 A C 1.795 179.036 177.584 -0.570 0.000 1.176 264 A CA 2.373 54.064 52.037 -0.577 0.000 0.631 264 A CB -0.732 17.522 19.000 -1.243 0.000 0.814 264 A HN 1.676 nan 8.150 nan 0.000 0.446 265 H N -1.244 117.480 119.070 -0.578 0.000 2.547 265 H HA 0.054 4.603 4.556 -0.012 0.000 0.272 265 H C 1.541 176.627 175.328 -0.403 0.000 0.989 265 H CA 1.551 57.288 56.048 -0.518 0.000 1.214 265 H CB -0.534 28.914 29.762 -0.524 0.000 1.389 265 H HN 0.397 nan 8.280 nan 0.000 0.577 266 T N -2.404 111.638 114.554 -0.853 0.000 3.129 266 T HA 0.073 4.429 4.350 0.009 0.000 0.251 266 T C 0.412 174.885 174.700 -0.378 0.000 1.117 266 T CA -0.379 61.329 62.100 -0.653 0.000 1.034 266 T CB 0.043 68.593 68.868 -0.531 0.000 0.968 266 T HN 0.250 nan 8.240 nan 0.000 0.526 267 Q N 0.373 119.969 119.800 -0.341 0.000 2.337 267 Q HA 0.465 4.810 4.340 0.009 0.000 0.270 267 Q C 0.180 176.042 176.000 -0.229 0.000 1.043 267 Q CA -0.555 55.101 55.803 -0.246 0.000 0.794 267 Q CB 2.404 31.009 28.738 -0.221 0.000 1.281 267 Q HN 0.217 nan 8.270 nan 0.000 0.446 268 L N 2.098 123.217 121.223 -0.173 0.000 2.168 268 L HA 0.219 4.564 4.340 0.009 0.000 0.203 268 L C -0.079 176.715 176.870 -0.127 0.000 1.078 268 L CA 1.341 56.092 54.840 -0.147 0.000 0.780 268 L CB 0.496 42.485 42.059 -0.116 0.000 0.939 268 L HN 0.454 nan 8.230 nan 0.000 0.451 269 L N 0.000 121.157 121.223 -0.111 0.000 2.949 269 L HA 0.000 4.345 4.340 0.009 0.000 0.249 269 L CA 0.000 54.788 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