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 3fne_1_D 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 XXXXXXGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.724 174.700 0.040 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 G N 0.727 109.549 108.800 0.036 0.000 2.905 3 G HA2 0.245 4.204 3.960 -0.001 0.000 0.245 3 G HA3 0.245 4.204 3.960 -0.001 0.000 0.245 3 G C 0.741 175.683 174.900 0.071 0.000 1.004 3 G CA 0.414 45.540 45.100 0.044 0.000 1.089 3 G HN 1.722 nan 8.290 nan 0.000 0.456 4 L N 1.622 122.889 121.223 0.073 0.000 2.129 4 L HA 0.025 4.364 4.340 -0.001 0.000 0.212 4 L C 2.105 179.052 176.870 0.129 0.000 1.087 4 L CA 1.963 56.875 54.840 0.121 0.000 0.757 4 L CB -0.043 42.071 42.059 0.092 0.000 0.896 4 L HN 0.555 nan 8.230 nan 0.000 0.434 5 L N -0.760 120.512 121.223 0.081 0.000 2.965 5 L HA 0.265 4.604 4.340 -0.001 0.000 0.254 5 L C -0.188 176.709 176.870 0.045 0.000 1.220 5 L CA -0.429 54.450 54.840 0.064 0.000 1.023 5 L CB -0.823 41.265 42.059 0.049 0.000 1.355 5 L HN 0.041 nan 8.230 nan 0.000 0.545 6 D N 1.094 121.524 120.400 0.049 0.000 2.662 6 D HA 0.292 4.931 4.640 -0.001 0.000 0.233 6 D C 1.517 177.833 176.300 0.028 0.000 1.129 6 D CA 1.705 55.727 54.000 0.036 0.000 0.851 6 D CB 0.519 41.344 40.800 0.041 0.000 1.152 6 D HN 0.443 nan 8.370 nan 0.000 0.507 7 G N 2.517 111.328 108.800 0.019 0.000 2.225 7 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 7 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 7 G C 0.310 175.216 174.900 0.010 0.000 0.988 7 G CA 0.147 45.255 45.100 0.013 0.000 0.625 7 G HN 0.523 nan 8.290 nan 0.000 0.527 8 K N 0.811 121.219 120.400 0.013 0.000 2.249 8 K HA 0.479 4.798 4.320 -0.001 0.000 0.280 8 K C 0.274 176.877 176.600 0.006 0.000 1.033 8 K CA -0.323 55.971 56.287 0.011 0.000 0.946 8 K CB 0.888 33.399 32.500 0.018 0.000 1.005 8 K HN 0.244 nan 8.250 nan 0.000 0.469 9 R N 2.942 123.444 120.500 0.003 0.000 2.265 9 R HA 0.425 4.764 4.340 -0.001 0.000 0.328 9 R C -0.376 175.923 176.300 -0.002 0.000 0.969 9 R CA -0.367 55.732 56.100 -0.001 0.000 0.832 9 R CB 0.618 30.916 30.300 -0.004 0.000 1.139 9 R HN 0.476 nan 8.270 nan 0.000 0.457 10 I N 3.916 124.485 120.570 -0.002 0.000 2.466 10 I HA 0.202 4.371 4.170 -0.001 0.000 0.289 10 I C -0.822 175.293 176.117 -0.004 0.000 1.026 10 I CA -1.105 60.196 61.300 0.000 0.000 1.078 10 I CB 2.020 40.023 38.000 0.007 0.000 1.249 10 I HN 0.268 nan 8.210 nan 0.000 0.429 11 L N 8.524 129.746 121.223 -0.002 0.000 2.276 11 L HA 0.542 4.882 4.340 -0.001 0.000 0.286 11 L C -0.771 176.104 176.870 0.008 0.000 1.061 11 L CA -0.215 54.624 54.840 -0.002 0.000 0.807 11 L CB 1.307 43.363 42.059 -0.005 0.000 1.177 11 L HN 0.304 nan 8.230 nan 0.000 0.429 12 V N 5.243 125.158 119.914 0.003 0.000 2.378 12 V HA 0.497 4.617 4.120 -0.001 0.000 0.288 12 V C 0.309 176.408 176.094 0.008 0.000 1.016 12 V CA -0.497 61.809 62.300 0.009 0.000 0.840 12 V CB 1.624 33.444 31.823 -0.005 0.000 0.994 12 V HN 0.959 nan 8.190 nan 0.000 0.431 13 S N 2.804 118.510 115.700 0.010 0.000 2.722 13 S HA 0.823 5.292 4.470 -0.001 0.000 0.292 13 S C 0.944 175.542 174.600 -0.004 0.000 1.135 13 S CA 0.153 58.349 58.200 -0.006 0.000 1.003 13 S CB 1.673 64.847 63.200 -0.042 0.000 1.067 13 S HN 2.158 nan 8.310 nan 0.000 0.546 14 G N 0.077 108.878 108.800 0.002 0.000 2.175 14 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.244 14 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.244 14 G C -0.024 174.911 174.900 0.059 0.000 0.982 14 G CA -0.066 45.044 45.100 0.017 0.000 0.641 14 G HN 0.834 nan 8.290 nan 0.000 0.527 15 I N 0.494 121.105 120.570 0.069 0.000 2.587 15 I HA 0.291 4.460 4.170 -0.001 0.000 0.284 15 I C 1.482 177.651 176.117 0.087 0.000 1.134 15 I CA 0.252 61.612 61.300 0.100 0.000 1.410 15 I CB 0.894 38.966 38.000 0.121 0.000 1.392 15 I HN 0.167 nan 8.210 nan 0.000 0.545 16 I N 4.450 125.067 120.570 0.079 0.000 4.398 16 I HA 0.055 4.224 4.170 -0.001 0.000 0.310 16 I C 0.831 176.963 176.117 0.025 0.000 1.232 16 I CA 0.621 61.955 61.300 0.056 0.000 1.312 16 I CB 0.844 38.883 38.000 0.065 0.000 1.347 16 I HN 0.732 nan 8.210 nan 0.000 0.454 17 T N -2.699 111.861 114.554 0.009 0.000 2.864 17 T HA 0.306 4.655 4.350 -0.001 0.000 0.289 17 T C 0.232 174.829 174.700 -0.171 0.000 1.082 17 T CA 0.041 62.103 62.100 -0.063 0.000 1.009 17 T CB 1.245 70.080 68.868 -0.055 0.000 1.234 17 T HN 0.159 nan 8.240 nan 0.000 0.526 18 D N 0.031 120.201 120.400 -0.384 0.000 2.363 18 D HA -0.026 4.613 4.640 -0.001 0.000 0.226 18 D C 1.740 177.702 176.300 -0.562 0.000 1.020 18 D CA 0.830 54.268 54.000 -0.936 0.000 0.892 18 D CB -0.328 39.836 40.800 -1.059 0.000 0.900 18 D HN 0.522 nan 8.370 nan 0.000 0.531 19 S N -1.226 114.363 115.700 -0.185 0.000 2.517 19 S HA 0.102 4.571 4.470 -0.001 0.000 0.214 19 S C 0.861 175.539 174.600 0.131 0.000 0.991 19 S CA -0.572 57.651 58.200 0.038 0.000 0.906 19 S CB -0.378 62.837 63.200 0.025 0.000 0.789 19 S HN 0.032 nan 8.310 nan 0.000 0.513 20 S N 2.043 117.793 115.700 0.084 0.000 2.599 20 S HA 0.115 4.584 4.470 -0.001 0.000 0.303 20 S C 1.321 176.062 174.600 0.235 0.000 1.267 20 S CA -0.055 58.228 58.200 0.138 0.000 1.055 20 S CB -0.003 63.273 63.200 0.126 0.000 0.790 20 S HN 0.439 nan 8.310 nan 0.000 0.500 21 I N 2.440 123.129 120.570 0.198 0.000 2.208 21 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 21 I C 2.533 178.772 176.117 0.203 0.000 1.097 21 I CA 1.568 62.998 61.300 0.216 0.000 1.363 21 I CB -0.615 37.475 38.000 0.150 0.000 1.051 21 I HN 0.807 nan 8.210 nan 0.000 0.413 22 A N 0.677 123.586 122.820 0.150 0.000 1.940 22 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 22 A C 2.245 179.881 177.584 0.086 0.000 1.176 22 A CA 1.661 53.761 52.037 0.105 0.000 0.631 22 A CB -1.032 18.015 19.000 0.080 0.000 0.814 22 A HN 0.478 nan 8.150 nan 0.000 0.446 23 F N 0.322 120.255 119.950 -0.028 0.000 2.095 23 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 23 F C 2.520 178.218 175.800 -0.170 0.000 1.104 23 F CA 2.285 60.205 58.000 -0.134 0.000 1.232 23 F CB -0.282 38.575 39.000 -0.238 0.000 0.987 23 F HN 0.388 nan 8.300 nan 0.000 0.475 24 H N -0.058 119.146 119.070 0.223 0.000 2.395 24 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 24 H C 2.535 177.870 175.328 0.013 0.000 1.070 24 H CA 1.819 57.940 56.048 0.122 0.000 1.356 24 H CB -0.498 29.352 29.762 0.146 0.000 1.401 24 H HN 0.341 nan 8.280 nan 0.000 0.524 25 I N 0.925 121.569 120.570 0.124 0.000 2.118 25 I HA -0.298 3.871 4.170 -0.001 0.000 0.241 25 I C 2.849 178.956 176.117 -0.017 0.000 1.070 25 I CA 1.243 62.578 61.300 0.059 0.000 1.327 25 I CB -0.310 37.730 38.000 0.066 0.000 1.034 25 I HN 0.168 nan 8.210 nan 0.000 0.405 26 A N 0.527 123.291 122.820 -0.093 0.000 1.902 26 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 26 A C 2.428 179.890 177.584 -0.203 0.000 1.181 26 A CA 1.952 53.894 52.037 -0.159 0.000 0.623 26 A CB -0.698 18.162 19.000 -0.232 0.000 0.818 26 A HN 0.393 nan 8.150 nan 0.000 0.443 27 R N -0.393 119.928 120.500 -0.298 0.000 2.080 27 R HA -0.116 4.223 4.340 -0.001 0.000 0.236 27 R C 1.931 178.183 176.300 -0.080 0.000 1.137 27 R CA 2.040 58.003 56.100 -0.228 0.000 0.943 27 R CB -0.518 29.651 30.300 -0.219 0.000 0.846 27 R HN 0.273 nan 8.270 nan 0.000 0.431 28 V N 1.231 121.131 119.914 -0.023 0.000 2.343 28 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 28 V C 2.530 178.624 176.094 0.000 0.000 1.051 28 V CA 1.833 64.139 62.300 0.010 0.000 1.036 28 V CB -0.719 31.128 31.823 0.040 0.000 0.654 28 V HN 0.587 nan 8.190 nan 0.000 0.451 29 A N -0.778 122.036 122.820 -0.010 0.000 1.865 29 A HA -0.311 4.008 4.320 -0.001 0.000 0.217 29 A C 2.180 179.755 177.584 -0.014 0.000 1.191 29 A CA 2.083 54.117 52.037 -0.004 0.000 0.623 29 A CB -0.589 18.406 19.000 -0.007 0.000 0.826 29 A HN 0.591 nan 8.150 nan 0.000 0.444 30 Q N -0.636 119.140 119.800 -0.039 0.000 2.112 30 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 30 Q C 1.935 177.923 176.000 -0.021 0.000 0.987 30 Q CA 1.797 57.577 55.803 -0.038 0.000 0.858 30 Q CB -0.228 28.471 28.738 -0.065 0.000 0.905 30 Q HN 0.779 nan 8.270 nan 0.000 0.420 31 E N 0.100 120.290 120.200 -0.017 0.000 2.268 31 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 31 E C 1.147 177.751 176.600 0.005 0.000 0.995 31 E CA 0.563 56.961 56.400 -0.004 0.000 0.836 31 E CB 0.145 29.847 29.700 0.003 0.000 0.763 31 E HN 0.101 nan 8.360 nan 0.000 0.491 32 Q N -0.691 119.114 119.800 0.009 0.000 2.211 32 Q HA 0.165 4.504 4.340 -0.001 0.000 0.231 32 Q C 0.420 176.433 176.000 0.022 0.000 0.865 32 Q CA 0.385 56.200 55.803 0.019 0.000 0.997 32 Q CB 0.622 29.377 28.738 0.028 0.000 1.101 32 Q HN 0.309 nan 8.270 nan 0.000 0.468 33 G N -0.965 107.842 108.800 0.012 0.000 2.162 33 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 33 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 33 G C 0.283 175.190 174.900 0.011 0.000 0.976 33 G CA 0.133 45.240 45.100 0.013 0.000 0.655 33 G HN 0.657 nan 8.290 nan 0.000 0.533 34 A N -0.268 122.557 122.820 0.008 0.000 2.371 34 A HA 0.652 4.971 4.320 -0.001 0.000 0.257 34 A C 0.530 178.111 177.584 -0.005 0.000 1.089 34 A CA 0.652 52.692 52.037 0.005 0.000 0.794 34 A CB 0.576 19.579 19.000 0.005 0.000 1.029 34 A HN 0.763 nan 8.150 nan 0.000 0.488 35 Q N 2.264 122.061 119.800 -0.004 0.000 2.314 35 Q HA 0.575 4.915 4.340 -0.001 0.000 0.259 35 Q C -1.472 174.520 176.000 -0.013 0.000 0.951 35 Q CA -0.331 55.467 55.803 -0.009 0.000 0.909 35 Q CB 0.625 29.359 28.738 -0.006 0.000 1.236 35 Q HN 0.732 nan 8.270 nan 0.000 0.444 36 L N 3.051 124.262 121.223 -0.020 0.000 2.352 36 L HA 0.693 5.033 4.340 -0.001 0.000 0.269 36 L C -0.563 176.294 176.870 -0.021 0.000 1.034 36 L CA -1.156 53.670 54.840 -0.023 0.000 0.806 36 L CB 1.935 43.971 42.059 -0.038 0.000 1.244 36 L HN 0.395 nan 8.230 nan 0.000 0.447 37 V N 2.525 122.428 119.914 -0.018 0.000 2.709 37 V HA 0.504 4.623 4.120 -0.001 0.000 0.308 37 V C -0.288 175.797 176.094 -0.015 0.000 1.062 37 V CA -0.507 61.783 62.300 -0.016 0.000 0.901 37 V CB 2.265 34.080 31.823 -0.014 0.000 1.003 37 V HN 0.488 nan 8.190 nan 0.000 0.425 38 L N 3.464 124.679 121.223 -0.014 0.000 2.342 38 L HA 0.859 5.199 4.340 -0.001 0.000 0.271 38 L C 0.144 177.014 176.870 -0.000 0.000 1.008 38 L CA -0.449 54.386 54.840 -0.008 0.000 0.818 38 L CB 2.402 44.456 42.059 -0.010 0.000 1.296 38 L HN 0.819 nan 8.230 nan 0.000 0.427 39 T N -1.285 113.275 114.554 0.009 0.000 2.908 39 T HA 0.862 5.211 4.350 -0.001 0.000 0.290 39 T C -0.325 174.399 174.700 0.040 0.000 1.034 39 T CA -0.688 61.425 62.100 0.020 0.000 1.010 39 T CB 2.139 71.022 68.868 0.024 0.000 1.068 39 T HN 0.797 nan 8.240 nan 0.000 0.481 40 G N 0.522 109.357 108.800 0.059 0.000 2.659 40 G HA2 0.567 4.526 3.960 -0.001 0.000 0.296 40 G HA3 0.567 4.526 3.960 -0.001 0.000 0.296 40 G C -0.679 174.314 174.900 0.154 0.000 1.369 40 G CA -0.835 44.317 45.100 0.086 0.000 0.937 40 G HN 0.641 nan 8.290 nan 0.000 0.485 41 F N 0.639 120.586 119.950 -0.005 0.000 2.293 41 F HA 0.263 4.789 4.527 -0.001 0.000 0.272 41 F C 1.688 177.482 175.800 -0.011 0.000 1.053 41 F CA 1.510 59.506 58.000 -0.006 0.000 1.152 41 F CB 0.126 39.104 39.000 -0.036 0.000 1.119 41 F HN 0.442 nan 8.300 nan 0.000 0.564 42 D N -0.130 119.949 120.400 -0.535 0.000 2.214 42 D HA 0.080 4.720 4.640 -0.001 0.000 0.217 42 D C 0.304 176.382 176.300 -0.370 0.000 0.973 42 D CA 0.889 54.401 54.000 -0.813 0.000 0.880 42 D CB 0.222 40.640 40.800 -0.637 0.000 1.031 42 D HN 0.201 nan 8.370 nan 0.000 0.468 43 R N 0.589 120.966 120.500 -0.204 0.000 2.587 43 R HA 0.282 4.621 4.340 -0.001 0.000 0.283 43 R C 0.530 176.784 176.300 -0.076 0.000 1.472 43 R CA -0.289 55.736 56.100 -0.125 0.000 1.578 43 R CB 0.936 31.178 30.300 -0.096 0.000 1.130 43 R HN 0.005 nan 8.270 nan 0.000 0.602 44 L N 1.154 122.334 121.223 -0.071 0.000 2.127 44 L HA -0.104 4.235 4.340 -0.001 0.000 0.211 44 L C 2.440 179.293 176.870 -0.028 0.000 1.089 44 L CA 1.774 56.590 54.840 -0.039 0.000 0.757 44 L CB -0.372 41.664 42.059 -0.038 0.000 0.899 44 L HN 0.458 nan 8.230 nan 0.000 0.434 45 R N -1.207 119.272 120.500 -0.034 0.000 2.073 45 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 45 R C 2.184 178.472 176.300 -0.020 0.000 1.134 45 R CA 1.233 57.317 56.100 -0.026 0.000 0.952 45 R CB -0.351 29.931 30.300 -0.029 0.000 0.850 45 R HN 0.162 nan 8.270 nan 0.000 0.433 46 L N 0.864 122.072 121.223 -0.025 0.000 2.046 46 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 46 L C 1.985 178.850 176.870 -0.008 0.000 1.077 46 L CA 1.661 56.489 54.840 -0.020 0.000 0.747 46 L CB -0.382 41.660 42.059 -0.028 0.000 0.896 46 L HN 0.258 nan 8.230 nan 0.000 0.432 47 I N -1.426 119.142 120.570 -0.004 0.000 2.226 47 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 47 I C 2.488 178.620 176.117 0.025 0.000 1.100 47 I CA 1.036 62.346 61.300 0.017 0.000 1.374 47 I CB -0.255 37.758 38.000 0.021 0.000 1.057 47 I HN 0.333 nan 8.210 nan 0.000 0.413 48 Q N 1.252 121.058 119.800 0.011 0.000 2.061 48 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 48 Q C 2.292 178.304 176.000 0.019 0.000 0.984 48 Q CA 1.784 57.594 55.803 0.012 0.000 0.846 48 Q CB -0.125 28.613 28.738 0.000 0.000 0.902 48 Q HN 0.289 nan 8.270 nan 0.000 0.421 49 R N -0.412 120.095 120.500 0.011 0.000 2.105 49 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 49 R C 2.067 178.383 176.300 0.026 0.000 1.135 49 R CA 1.335 57.442 56.100 0.011 0.000 0.967 49 R CB -0.388 29.910 30.300 -0.002 0.000 0.861 49 R HN 0.350 nan 8.270 nan 0.000 0.442 50 I N 0.685 121.275 120.570 0.033 0.000 2.202 50 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 50 I C 2.561 178.783 176.117 0.175 0.000 1.091 50 I CA 1.858 63.191 61.300 0.055 0.000 1.368 50 I CB -1.608 36.412 38.000 0.034 0.000 1.058 50 I HN 0.255 nan 8.210 nan 0.000 0.410 51 T N -2.184 112.456 114.554 0.142 0.000 3.035 51 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 51 T C 1.334 176.082 174.700 0.080 0.000 1.109 51 T CA 0.757 62.933 62.100 0.127 0.000 1.119 51 T CB -0.354 68.547 68.868 0.056 0.000 0.900 51 T HN 0.132 nan 8.240 nan 0.000 0.503 52 D N 1.440 121.881 120.400 0.069 0.000 2.309 52 D HA -0.035 4.604 4.640 -0.001 0.000 0.212 52 D C 1.995 178.335 176.300 0.066 0.000 0.968 52 D CA 0.545 54.573 54.000 0.047 0.000 0.882 52 D CB -0.062 40.757 40.800 0.032 0.000 0.918 52 D HN 0.373 nan 8.370 nan 0.000 0.503 53 R N -0.078 120.500 120.500 0.129 0.000 2.300 53 R HA 0.093 4.432 4.340 -0.001 0.000 0.199 53 R C 0.547 176.959 176.300 0.187 0.000 0.920 53 R CA -0.281 55.917 56.100 0.165 0.000 1.046 53 R CB -0.069 30.339 30.300 0.181 0.000 0.984 53 R HN 0.132 nan 8.270 nan 0.000 0.493 54 L N 2.056 123.324 121.223 0.075 0.000 2.483 54 L HA 0.092 4.431 4.340 -0.001 0.000 0.275 54 L C -0.985 175.862 176.870 -0.038 0.000 1.220 54 L CA -1.550 53.231 54.840 -0.099 0.000 0.833 54 L CB 0.021 41.956 42.059 -0.207 0.000 1.102 54 L HN -0.132 nan 8.230 nan 0.000 0.490 55 P HA -0.072 nan 4.420 nan 0.000 0.218 55 P C -0.287 177.000 177.300 -0.022 0.000 1.146 55 P CA 1.237 64.323 63.100 -0.023 0.000 0.813 55 P CB 0.364 32.047 31.700 -0.029 0.000 0.778 56 A N -2.404 120.394 122.820 -0.035 0.000 2.594 56 A HA 0.585 4.905 4.320 -0.001 0.000 0.291 56 A C -0.911 176.655 177.584 -0.029 0.000 1.105 56 A CA -0.718 51.303 52.037 -0.026 0.000 0.694 56 A CB 0.973 19.959 19.000 -0.024 0.000 1.291 56 A HN -0.297 nan 8.150 nan 0.000 0.410 57 K N 0.003 120.392 120.400 -0.019 0.000 2.319 57 K HA 0.630 4.950 4.320 -0.001 0.000 0.265 57 K C -0.169 176.418 176.600 -0.023 0.000 1.000 57 K CA 1.138 57.414 56.287 -0.018 0.000 0.943 57 K CB 0.916 33.409 32.500 -0.011 0.000 0.950 57 K HN 1.325 nan 8.250 nan 0.000 0.485 58 A N 3.203 126.010 122.820 -0.022 0.000 2.532 58 A HA 0.472 4.791 4.320 -0.001 0.000 0.296 58 A C -2.737 174.836 177.584 -0.018 0.000 1.058 58 A CA -1.492 50.530 52.037 -0.024 0.000 0.729 58 A CB 0.658 19.637 19.000 -0.035 0.000 1.285 58 A HN 0.498 nan 8.150 nan 0.000 0.396 59 P HA 0.348 nan 4.420 nan 0.000 0.266 59 P C -0.798 176.493 177.300 -0.015 0.000 1.193 59 P CA 0.022 63.113 63.100 -0.015 0.000 0.770 59 P CB 0.425 32.115 31.700 -0.015 0.000 0.836 60 L N 3.963 125.178 121.223 -0.014 0.000 2.356 60 L HA 0.505 4.844 4.340 -0.001 0.000 0.277 60 L C -1.464 175.396 176.870 -0.018 0.000 0.996 60 L CA -0.308 54.525 54.840 -0.012 0.000 0.822 60 L CB 0.962 43.017 42.059 -0.006 0.000 1.256 60 L HN 0.195 nan 8.230 nan 0.000 0.413 61 L N 3.185 124.397 121.223 -0.018 0.000 2.341 61 L HA 0.589 4.929 4.340 -0.001 0.000 0.267 61 L C -0.170 176.681 176.870 -0.032 0.000 1.009 61 L CA -0.809 54.011 54.840 -0.033 0.000 0.819 61 L CB 1.971 44.009 42.059 -0.035 0.000 1.323 61 L HN 0.603 nan 8.230 nan 0.000 0.425 62 E N 1.925 122.083 120.200 -0.070 0.000 2.289 62 E HA 0.415 4.765 4.350 -0.001 0.000 0.278 62 E C -1.461 175.107 176.600 -0.053 0.000 1.032 62 E CA -0.509 55.853 56.400 -0.064 0.000 0.854 62 E CB 1.249 30.870 29.700 -0.132 0.000 1.046 62 E HN 0.372 nan 8.360 nan 0.000 0.409 63 L N 5.243 126.542 121.223 0.127 0.000 2.620 63 L HA 0.259 4.598 4.340 -0.001 0.000 0.261 63 L C -1.631 175.448 176.870 0.348 0.000 0.978 63 L CA -0.498 54.489 54.840 0.246 0.000 0.897 63 L CB 1.678 43.806 42.059 0.114 0.000 1.207 63 L HN 0.415 nan 8.230 nan 0.000 0.425 64 D N 3.532 124.243 120.400 0.519 0.000 2.380 64 D HA 0.124 4.764 4.640 -0.001 0.000 0.230 64 D C 0.972 177.256 176.300 -0.026 0.000 1.154 64 D CA 0.041 54.154 54.000 0.188 0.000 0.859 64 D CB 1.723 42.603 40.800 0.132 0.000 1.045 64 D HN 0.355 nan 8.370 nan 0.000 0.495 65 V N 4.037 123.881 119.914 -0.117 0.000 3.026 65 V HA -0.172 3.947 4.120 -0.001 0.000 0.265 65 V C 1.868 177.896 176.094 -0.111 0.000 1.121 65 V CA 1.620 63.880 62.300 -0.066 0.000 1.142 65 V CB -0.299 31.492 31.823 -0.053 0.000 0.730 65 V HN 0.625 nan 8.190 nan 0.000 0.503 66 Q N -0.576 119.060 119.800 -0.273 0.000 2.360 66 Q HA 0.095 4.434 4.340 -0.001 0.000 0.202 66 Q C 0.640 176.552 176.000 -0.146 0.000 0.915 66 Q CA -0.047 55.544 55.803 -0.353 0.000 0.943 66 Q CB 0.090 28.529 28.738 -0.498 0.000 1.064 66 Q HN 0.649 nan 8.270 nan 0.000 0.511 67 N N 1.271 119.886 118.700 -0.142 0.000 2.457 67 N HA -0.011 4.728 4.740 -0.001 0.000 0.250 67 N C 1.037 176.533 175.510 -0.023 0.000 0.982 67 N CA -0.131 52.821 53.050 -0.163 0.000 0.941 67 N CB 0.814 38.981 38.487 -0.534 0.000 1.120 67 N HN 0.158 nan 8.380 nan 0.000 0.505 68 E N 2.878 123.090 120.200 0.019 0.000 2.086 68 E HA -0.364 3.985 4.350 -0.001 0.000 0.200 68 E C 1.148 177.794 176.600 0.076 0.000 1.012 68 E CA 1.329 57.765 56.400 0.059 0.000 0.812 68 E CB -0.133 29.596 29.700 0.048 0.000 0.743 68 E HN 0.714 nan 8.360 nan 0.000 0.453 69 E N 0.755 121.003 120.200 0.080 0.000 2.051 69 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 69 E C 2.123 178.837 176.600 0.190 0.000 0.991 69 E CA 1.362 57.834 56.400 0.121 0.000 0.799 69 E CB -0.324 29.454 29.700 0.130 0.000 0.748 69 E HN 0.586 nan 8.360 nan 0.000 0.449 70 H N 0.288 119.376 119.070 0.030 0.000 2.319 70 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 70 H C 2.509 177.853 175.328 0.026 0.000 1.092 70 H CA 1.333 57.399 56.048 0.029 0.000 1.302 70 H CB 0.048 29.833 29.762 0.038 0.000 1.373 70 H HN 0.194 nan 8.280 nan 0.000 0.497 71 L N 0.225 121.550 121.223 0.171 0.000 2.056 71 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 71 L C 2.968 179.879 176.870 0.067 0.000 1.078 71 L CA 0.802 55.702 54.840 0.099 0.000 0.749 71 L CB -0.389 41.726 42.059 0.093 0.000 0.901 71 L HN 0.278 nan 8.230 nan 0.000 0.433 72 A N -0.086 122.777 122.820 0.071 0.000 1.902 72 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 72 A C 2.487 180.093 177.584 0.037 0.000 1.181 72 A CA 2.023 54.090 52.037 0.050 0.000 0.623 72 A CB -0.636 18.395 19.000 0.051 0.000 0.818 72 A HN 0.514 nan 8.150 nan 0.000 0.443 73 S N -0.767 114.958 115.700 0.041 0.000 2.496 73 S HA 0.085 4.554 4.470 -0.001 0.000 0.224 73 S C 1.845 176.449 174.600 0.005 0.000 0.996 73 S CA 0.654 58.865 58.200 0.019 0.000 0.927 73 S CB -0.432 62.775 63.200 0.010 0.000 0.774 73 S HN 0.432 nan 8.310 nan 0.000 0.524 74 L N 1.331 122.562 121.223 0.012 0.000 1.990 74 L HA -0.138 4.202 4.340 -0.001 0.000 0.213 74 L C 2.962 179.826 176.870 -0.009 0.000 1.072 74 L CA 2.006 56.846 54.840 0.001 0.000 0.755 74 L CB -1.160 40.907 42.059 0.013 0.000 0.889 74 L HN 0.521 nan 8.230 nan 0.000 0.432 75 A N -0.413 122.402 122.820 -0.008 0.000 1.933 75 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 75 A C 2.268 179.845 177.584 -0.011 0.000 1.175 75 A CA 1.684 53.712 52.037 -0.014 0.000 0.628 75 A CB -1.145 17.845 19.000 -0.016 0.000 0.814 75 A HN 0.552 nan 8.150 nan 0.000 0.444 76 G N -0.639 108.157 108.800 -0.007 0.000 2.404 76 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 76 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 76 G C 1.736 176.629 174.900 -0.011 0.000 1.174 76 G CA 0.743 45.839 45.100 -0.007 0.000 0.780 76 G HN 0.551 nan 8.290 nan 0.000 0.537 77 R N -0.171 120.320 120.500 -0.016 0.000 2.120 77 R HA -0.032 4.307 4.340 -0.001 0.000 0.234 77 R C 2.568 178.856 176.300 -0.020 0.000 1.123 77 R CA 1.088 57.175 56.100 -0.022 0.000 0.975 77 R CB -0.407 29.873 30.300 -0.033 0.000 0.866 77 R HN 0.329 nan 8.270 nan 0.000 0.446 78 V N 0.744 120.648 119.914 -0.018 0.000 2.453 78 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 78 V C 2.605 178.690 176.094 -0.014 0.000 1.048 78 V CA 2.198 64.488 62.300 -0.016 0.000 1.049 78 V CB -0.621 31.192 31.823 -0.018 0.000 0.672 78 V HN 0.534 nan 8.190 nan 0.000 0.457 79 T N -1.910 112.637 114.554 -0.012 0.000 2.788 79 T HA -0.219 4.131 4.350 -0.001 0.000 0.268 79 T C 1.673 176.368 174.700 -0.008 0.000 1.044 79 T CA 1.572 63.666 62.100 -0.009 0.000 1.139 79 T CB -0.397 68.467 68.868 -0.006 0.000 0.867 79 T HN 0.535 nan 8.240 nan 0.000 0.454 80 E N 1.462 121.656 120.200 -0.010 0.000 2.097 80 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 80 E C 2.562 179.156 176.600 -0.010 0.000 1.000 80 E CA 1.348 57.742 56.400 -0.010 0.000 0.804 80 E CB -0.351 29.342 29.700 -0.012 0.000 0.740 80 E HN 0.728 nan 8.360 nan 0.000 0.454 81 A N 1.089 123.901 122.820 -0.012 0.000 1.970 81 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 81 A C 2.156 179.734 177.584 -0.010 0.000 1.170 81 A CA 0.989 53.019 52.037 -0.012 0.000 0.645 81 A CB -0.472 18.519 19.000 -0.015 0.000 0.816 81 A HN 0.369 nan 8.150 nan 0.000 0.447 82 I N -4.394 116.170 120.570 -0.010 0.000 3.228 82 I HA 0.483 4.652 4.170 -0.001 0.000 0.279 82 I C 0.930 177.044 176.117 -0.006 0.000 1.221 82 I CA 0.447 61.743 61.300 -0.008 0.000 1.458 82 I CB -0.214 37.781 38.000 -0.008 0.000 1.105 82 I HN 0.368 nan 8.210 nan 0.000 0.445 83 G N 1.949 110.745 108.800 -0.006 0.000 3.233 83 G HA2 0.211 4.170 3.960 -0.001 0.000 0.686 83 G HA3 0.211 4.170 3.960 -0.001 0.000 0.686 83 G C -0.180 174.718 174.900 -0.003 0.000 1.153 83 G CA -0.603 44.494 45.100 -0.004 0.000 0.853 83 G HN 0.720 nan 8.290 nan 0.000 0.582 84 A N 1.020 123.838 122.820 -0.002 0.000 2.555 84 A HA 0.650 4.969 4.320 -0.001 0.000 0.233 84 A C 2.134 179.719 177.584 0.001 0.000 1.060 84 A CA 2.311 54.348 52.037 -0.001 0.000 0.759 84 A CB 0.076 19.076 19.000 -0.000 0.000 0.995 84 A HN 2.978 nan 8.150 nan 0.000 0.506 85 G N 1.441 110.242 108.800 0.002 0.000 2.162 85 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 85 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 85 G C 0.018 174.920 174.900 0.003 0.000 0.976 85 G CA 0.686 45.788 45.100 0.003 0.000 0.655 85 G HN 1.036 nan 8.290 nan 0.000 0.533 86 N N -0.282 118.419 118.700 0.001 0.000 2.314 86 N HA 0.630 5.370 4.740 -0.001 0.000 0.304 86 N C -0.373 175.137 175.510 -0.001 0.000 1.073 86 N CA -0.706 52.344 53.050 0.000 0.000 0.822 86 N CB 1.406 39.892 38.487 -0.001 0.000 1.280 86 N HN 0.149 nan 8.380 nan 0.000 0.489 87 K N 1.113 121.513 120.400 -0.000 0.000 2.400 87 K HA 0.474 4.793 4.320 -0.001 0.000 0.246 87 K C -0.854 175.742 176.600 -0.007 0.000 0.995 87 K CA -0.790 55.495 56.287 -0.003 0.000 0.840 87 K CB 1.934 34.435 32.500 0.002 0.000 1.293 87 K HN 0.240 nan 8.250 nan 0.000 0.445 88 L N 2.063 123.277 121.223 -0.014 0.000 2.453 88 L HA 0.018 4.357 4.340 -0.001 0.000 0.272 88 L C 0.657 177.520 176.870 -0.012 0.000 1.182 88 L CA 0.291 55.121 54.840 -0.016 0.000 0.858 88 L CB 0.392 42.435 42.059 -0.026 0.000 1.120 88 L HN 0.669 nan 8.230 nan 0.000 0.474 89 D N 1.942 122.338 120.400 -0.006 0.000 2.367 89 D HA 0.153 4.792 4.640 -0.001 0.000 0.207 89 D C 0.642 176.943 176.300 0.002 0.000 1.034 89 D CA 0.390 54.389 54.000 -0.001 0.000 0.861 89 D CB 1.180 41.982 40.800 0.004 0.000 0.943 89 D HN 0.671 nan 8.370 nan 0.000 0.515 90 G N 0.209 109.009 108.800 0.000 0.000 2.766 90 G HA2 0.475 4.434 3.960 -0.001 0.000 0.297 90 G HA3 0.475 4.434 3.960 -0.001 0.000 0.297 90 G C -1.474 173.430 174.900 0.006 0.000 1.431 90 G CA -0.309 44.797 45.100 0.010 0.000 1.042 90 G HN -0.072 nan 8.290 nan 0.000 0.542 91 V N 1.468 121.391 119.914 0.015 0.000 2.623 91 V HA 0.587 4.706 4.120 -0.001 0.000 0.304 91 V C -0.496 175.635 176.094 0.062 0.000 1.054 91 V CA -0.728 61.583 62.300 0.018 0.000 0.882 91 V CB 1.958 33.771 31.823 -0.016 0.000 1.002 91 V HN 0.677 nan 8.190 nan 0.000 0.424 92 V N 4.141 124.100 119.914 0.075 0.000 2.378 92 V HA 0.404 4.523 4.120 -0.001 0.000 0.288 92 V C -0.259 175.929 176.094 0.157 0.000 1.016 92 V CA -0.632 61.740 62.300 0.120 0.000 0.840 92 V CB 1.461 33.336 31.823 0.086 0.000 0.994 92 V HN 0.897 nan 8.190 nan 0.000 0.431 93 H N 3.835 122.992 119.070 0.145 0.000 2.640 93 H HA 0.396 4.952 4.556 -0.001 0.000 0.297 93 H C -0.316 175.097 175.328 0.140 0.000 1.073 93 H CA 0.069 56.220 56.048 0.171 0.000 1.305 93 H CB 1.577 31.543 29.762 0.340 0.000 1.404 93 H HN 0.612 nan 8.280 nan 0.000 0.459 94 S N 6.917 122.579 115.700 -0.063 0.000 2.327 94 S HA 0.254 4.723 4.470 -0.001 0.000 0.203 94 S C -0.363 174.187 174.600 -0.084 0.000 1.326 94 S CA -0.707 57.497 58.200 0.006 0.000 1.248 94 S CB -0.954 62.278 63.200 0.054 0.000 1.199 94 S HN 0.676 nan 8.310 nan 0.000 0.422 95 I N -0.606 119.813 120.570 -0.252 0.000 2.509 95 I HA 1.000 5.170 4.170 -0.001 0.000 0.293 95 I C -0.289 175.856 176.117 0.047 0.000 1.020 95 I CA -0.516 60.689 61.300 -0.159 0.000 1.088 95 I CB 1.843 39.674 38.000 -0.283 0.000 1.267 95 I HN 0.265 nan 8.210 nan 0.000 0.430 96 G N 5.236 114.090 108.800 0.090 0.000 2.733 96 G HA2 0.690 4.649 3.960 -0.001 0.000 0.297 96 G HA3 0.690 4.649 3.960 -0.001 0.000 0.297 96 G C -2.229 172.793 174.900 0.204 0.000 1.422 96 G CA -0.547 44.641 45.100 0.147 0.000 0.942 96 G HN 0.707 nan 8.290 nan 0.000 0.510 97 F N 1.331 121.285 119.950 0.007 0.000 2.665 97 F HA 0.830 5.356 4.527 -0.001 0.000 0.308 97 F C -1.332 174.460 175.800 -0.012 0.000 1.112 97 F CA -1.216 56.778 58.000 -0.011 0.000 0.972 97 F CB 2.634 41.605 39.000 -0.048 0.000 1.295 97 F HN 0.612 nan 8.300 nan 0.000 0.440 98 M N 7.383 126.335 119.600 -1.080 0.000 2.284 98 M HA 0.541 5.020 4.480 -0.001 0.000 0.281 98 M C -2.862 172.739 176.300 -1.165 0.000 1.083 98 M CA -1.845 52.932 55.300 -0.871 0.000 0.965 98 M CB 1.937 34.313 32.600 -0.373 0.000 1.717 98 M HN 0.247 nan 8.290 nan 0.000 0.479 99 P HA -0.022 nan 4.420 nan 0.000 0.267 99 P C 0.156 177.309 177.300 -0.246 0.000 1.195 99 P CA 0.088 62.958 63.100 -0.384 0.000 0.773 99 P CB 0.521 32.138 31.700 -0.139 0.000 0.837 100 Q N 1.107 120.840 119.800 -0.111 0.000 2.197 100 Q HA -0.208 4.131 4.340 -0.001 0.000 0.207 100 Q C 1.780 177.759 176.000 -0.036 0.000 0.984 100 Q CA 2.151 57.922 55.803 -0.053 0.000 0.869 100 Q CB -0.501 28.237 28.738 -0.001 0.000 0.906 100 Q HN 0.484 nan 8.270 nan 0.000 0.426 101 T N -1.210 113.316 114.554 -0.046 0.000 2.962 101 T HA -0.059 4.290 4.350 -0.001 0.000 0.270 101 T C 1.154 175.845 174.700 -0.016 0.000 1.088 101 T CA 1.296 63.378 62.100 -0.031 0.000 1.127 101 T CB -0.190 68.645 68.868 -0.054 0.000 0.883 101 T HN 0.422 nan 8.240 nan 0.000 0.493 102 G N -0.169 108.606 108.800 -0.040 0.000 3.523 102 G HA2 0.395 4.354 3.960 -0.001 0.000 0.270 102 G HA3 0.395 4.354 3.960 -0.001 0.000 0.270 102 G C 0.620 175.611 174.900 0.152 0.000 1.134 102 G CA -0.201 44.954 45.100 0.092 0.000 0.825 102 G HN 0.316 nan 8.290 nan 0.000 0.534 103 M N -0.106 119.539 119.600 0.075 0.000 2.940 103 M HA 0.508 4.987 4.480 -0.001 0.000 0.162 103 M C 2.061 178.410 176.300 0.082 0.000 1.557 103 M CA 1.364 56.693 55.300 0.048 0.000 1.498 103 M CB -0.391 32.202 32.600 -0.011 0.000 0.812 103 M HN 0.026 nan 8.290 nan 0.000 0.520 104 G N -0.584 108.255 108.800 0.065 0.000 2.680 104 G HA2 0.081 4.040 3.960 -0.001 0.000 0.224 104 G HA3 0.081 4.040 3.960 -0.001 0.000 0.224 104 G C 1.261 176.201 174.900 0.067 0.000 1.454 104 G CA 0.429 45.569 45.100 0.066 0.000 0.900 104 G HN 0.472 nan 8.290 nan 0.000 0.570 105 I N 0.507 121.110 120.570 0.055 0.000 3.030 105 I HA 0.149 4.318 4.170 -0.001 0.000 0.270 105 I C 0.731 176.884 176.117 0.060 0.000 1.211 105 I CA -0.106 61.225 61.300 0.051 0.000 1.479 105 I CB -0.030 37.993 38.000 0.040 0.000 1.105 105 I HN 0.091 nan 8.210 nan 0.000 0.447 106 N N 2.843 121.583 118.700 0.066 0.000 2.412 106 N HA 0.015 4.754 4.740 -0.001 0.000 0.258 106 N C -2.311 173.262 175.510 0.105 0.000 1.236 106 N CA -0.955 52.140 53.050 0.074 0.000 0.882 106 N CB 0.597 39.122 38.487 0.064 0.000 1.066 106 N HN 0.005 nan 8.380 nan 0.000 0.465 107 P HA -0.033 nan 4.420 nan 0.000 0.265 107 P C 0.462 177.880 177.300 0.197 0.000 1.193 107 P CA -0.089 63.090 63.100 0.131 0.000 0.765 107 P CB 0.220 32.000 31.700 0.134 0.000 0.823 108 F N 3.394 123.353 119.950 0.016 0.000 2.120 108 F HA -0.232 4.294 4.527 -0.001 0.000 0.300 108 F C 1.566 177.587 175.800 0.368 0.000 1.095 108 F CA 1.723 59.770 58.000 0.079 0.000 1.249 108 F CB -0.369 38.478 39.000 -0.255 0.000 0.995 108 F HN 0.197 nan 8.300 nan 0.000 0.480 109 F N 0.385 120.491 119.950 0.261 0.000 2.604 109 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 109 F C 1.828 177.677 175.800 0.080 0.000 1.131 109 F CA 0.791 58.893 58.000 0.170 0.000 1.457 109 F CB -0.902 38.203 39.000 0.175 0.000 1.095 109 F HN -0.003 nan 8.300 nan 0.000 0.574 110 D N -0.270 120.273 120.400 0.239 0.000 2.340 110 D HA 0.172 4.811 4.640 -0.001 0.000 0.217 110 D C 0.783 177.096 176.300 0.022 0.000 1.081 110 D CA 0.178 54.247 54.000 0.115 0.000 0.842 110 D CB -0.038 40.824 40.800 0.103 0.000 0.934 110 D HN 0.020 nan 8.370 nan 0.000 0.511 111 A N 2.514 125.315 122.820 -0.033 0.000 2.347 111 A HA 0.424 4.743 4.320 -0.001 0.000 0.287 111 A C -2.157 175.253 177.584 -0.290 0.000 1.199 111 A CA -1.034 50.871 52.037 -0.220 0.000 0.851 111 A CB 0.211 18.939 19.000 -0.453 0.000 1.118 111 A HN -0.086 nan 8.150 nan 0.000 0.525 112 P HA 0.034 nan 4.420 nan 0.000 0.275 112 P C 0.260 177.426 177.300 -0.223 0.000 1.228 112 P CA -0.149 62.857 63.100 -0.157 0.000 0.786 112 P CB 0.523 32.165 31.700 -0.097 0.000 0.927 113 Y N 2.955 123.100 120.300 -0.259 0.000 2.256 113 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 113 Y C 2.456 178.231 175.900 -0.208 0.000 1.155 113 Y CA 2.267 60.202 58.100 -0.274 0.000 1.203 113 Y CB -0.986 37.359 38.460 -0.191 0.000 0.980 113 Y HN 0.476 nan 8.280 nan 0.000 0.530 114 A N -0.086 122.609 122.820 -0.209 0.000 1.908 114 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 114 A C 2.009 179.432 177.584 -0.269 0.000 1.181 114 A CA 2.094 54.000 52.037 -0.219 0.000 0.627 114 A CB -0.770 18.174 19.000 -0.094 0.000 0.818 114 A HN 0.505 nan 8.150 nan 0.000 0.445 115 D N -0.467 119.778 120.400 -0.257 0.000 2.117 115 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 115 D C 2.121 178.219 176.300 -0.337 0.000 0.982 115 D CA 1.369 55.227 54.000 -0.236 0.000 0.828 115 D CB -0.368 40.306 40.800 -0.210 0.000 0.967 115 D HN 0.216 nan 8.370 nan 0.000 0.464 116 V N 0.607 120.205 119.914 -0.527 0.000 2.307 116 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 116 V C 2.598 178.392 176.094 -0.499 0.000 1.045 116 V CA 1.747 63.695 62.300 -0.587 0.000 1.024 116 V CB -0.552 30.750 31.823 -0.868 0.000 0.651 116 V HN 0.173 nan 8.190 nan 0.000 0.449 117 S N -0.771 114.451 115.700 -0.797 0.000 2.370 117 S HA -0.274 4.195 4.470 -0.001 0.000 0.226 117 S C 2.199 176.667 174.600 -0.221 0.000 1.033 117 S CA 1.869 59.696 58.200 -0.622 0.000 1.011 117 S CB -0.300 62.425 63.200 -0.792 0.000 0.852 117 S HN 0.496 nan 8.310 nan 0.000 0.457 118 K N 0.238 120.541 120.400 -0.161 0.000 2.057 118 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 118 K C 2.150 178.796 176.600 0.076 0.000 1.049 118 K CA 1.321 57.612 56.287 0.007 0.000 0.931 118 K CB -0.910 31.610 32.500 0.034 0.000 0.714 118 K HN 0.476 nan 8.250 nan 0.000 0.440 119 G N 1.387 110.185 108.800 -0.004 0.000 2.418 119 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 119 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 119 G C 1.615 176.552 174.900 0.060 0.000 1.158 119 G CA 0.701 45.804 45.100 0.004 0.000 0.771 119 G HN 0.257 nan 8.290 nan 0.000 0.545 120 I N -0.306 120.288 120.570 0.040 0.000 2.315 120 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 120 I C 2.553 178.781 176.117 0.185 0.000 1.117 120 I CA 0.911 62.271 61.300 0.099 0.000 1.404 120 I CB -0.332 37.715 38.000 0.078 0.000 1.071 120 I HN 0.138 nan 8.210 nan 0.000 0.419 121 H N 1.595 120.691 119.070 0.043 0.000 2.265 121 H HA -0.197 4.359 4.556 -0.001 0.000 0.293 121 H C 2.208 177.627 175.328 0.152 0.000 1.089 121 H CA 2.131 58.226 56.048 0.078 0.000 1.244 121 H CB -0.274 29.477 29.762 -0.019 0.000 1.355 121 H HN 0.261 nan 8.280 nan 0.000 0.485 122 I N -0.378 120.330 120.570 0.230 0.000 2.406 122 I HA -0.171 3.998 4.170 -0.001 0.000 0.249 122 I C 2.256 178.501 176.117 0.214 0.000 1.122 122 I CA 1.266 62.641 61.300 0.125 0.000 1.431 122 I CB -0.048 37.976 38.000 0.040 0.000 1.087 122 I HN 0.153 nan 8.210 nan 0.000 0.424 123 S N 0.056 115.881 115.700 0.209 0.000 2.470 123 S HA 0.238 4.707 4.470 -0.001 0.000 0.222 123 S C 1.627 176.343 174.600 0.194 0.000 1.024 123 S CA 0.620 58.948 58.200 0.214 0.000 0.931 123 S CB 0.439 63.725 63.200 0.144 0.000 0.791 123 S HN 0.468 nan 8.310 nan 0.000 0.513 124 A N 0.325 123.258 122.820 0.188 0.000 2.068 124 A HA 0.366 4.685 4.320 -0.001 0.000 0.206 124 A C 1.661 179.355 177.584 0.184 0.000 1.822 124 A CA 0.046 52.171 52.037 0.147 0.000 0.899 124 A CB -1.156 17.929 19.000 0.142 0.000 1.251 124 A HN 0.318 nan 8.150 nan 0.000 0.599 125 Y N 2.455 122.826 120.300 0.118 0.000 2.151 125 Y HA -0.289 4.261 4.550 -0.001 0.000 0.284 125 Y C 2.844 178.827 175.900 0.139 0.000 1.166 125 Y CA 2.623 60.782 58.100 0.100 0.000 1.163 125 Y CB -0.158 38.321 38.460 0.032 0.000 0.974 125 Y HN 0.417 nan 8.280 nan 0.000 0.511 126 S N -0.980 114.895 115.700 0.291 0.000 2.419 126 S HA -0.327 4.142 4.470 -0.001 0.000 0.235 126 S C 1.911 176.575 174.600 0.106 0.000 1.019 126 S CA 1.332 59.674 58.200 0.238 0.000 0.982 126 S CB -1.348 62.054 63.200 0.337 0.000 0.789 126 S HN 0.666 nan 8.310 nan 0.000 0.490 127 Y N 2.478 122.684 120.300 -0.158 0.000 2.181 127 Y HA 0.014 4.563 4.550 -0.001 0.000 0.288 127 Y C 2.642 178.421 175.900 -0.201 0.000 1.146 127 Y CA 0.922 58.812 58.100 -0.349 0.000 1.164 127 Y CB -0.933 37.249 38.460 -0.464 0.000 0.982 127 Y HN 0.370 nan 8.280 nan 0.000 0.515 128 A N -0.705 121.982 122.820 -0.222 0.000 1.897 128 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 128 A C 2.411 179.805 177.584 -0.316 0.000 1.181 128 A CA 1.838 53.695 52.037 -0.300 0.000 0.620 128 A CB -1.178 17.615 19.000 -0.345 0.000 0.821 128 A HN 0.544 nan 8.150 nan 0.000 0.443 129 S N -0.483 115.013 115.700 -0.340 0.000 2.383 129 S HA -0.138 4.331 4.470 -0.001 0.000 0.227 129 S C 2.044 176.586 174.600 -0.096 0.000 1.026 129 S CA 1.536 59.632 58.200 -0.174 0.000 0.981 129 S CB -0.544 62.634 63.200 -0.037 0.000 0.818 129 S HN 0.471 nan 8.310 nan 0.000 0.472 130 M N 1.529 121.075 119.600 -0.091 0.000 2.117 130 M HA -0.060 4.419 4.480 -0.001 0.000 0.262 130 M C 2.668 178.874 176.300 -0.156 0.000 1.065 130 M CA 1.638 56.892 55.300 -0.076 0.000 1.114 130 M CB -0.666 31.930 32.600 -0.008 0.000 1.361 130 M HN 0.564 nan 8.290 nan 0.000 0.408 131 A N 0.204 122.867 122.820 -0.262 0.000 1.877 131 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 131 A C 2.077 179.545 177.584 -0.193 0.000 1.186 131 A CA 2.082 53.958 52.037 -0.267 0.000 0.620 131 A CB -0.775 18.026 19.000 -0.332 0.000 0.822 131 A HN 0.480 nan 8.150 nan 0.000 0.443 132 K N -0.348 119.960 120.400 -0.153 0.000 2.059 132 K HA -0.224 4.095 4.320 -0.001 0.000 0.212 132 K C 2.116 178.664 176.600 -0.086 0.000 1.050 132 K CA 1.676 57.905 56.287 -0.098 0.000 0.927 132 K CB -0.359 32.099 32.500 -0.069 0.000 0.714 132 K HN 0.400 nan 8.250 nan 0.000 0.447 133 A N 0.623 123.397 122.820 -0.077 0.000 1.929 133 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 133 A C 2.044 179.579 177.584 -0.080 0.000 1.176 133 A CA 1.181 53.185 52.037 -0.055 0.000 0.628 133 A CB -0.255 18.729 19.000 -0.028 0.000 0.816 133 A HN 0.330 nan 8.150 nan 0.000 0.444 134 L N -1.189 119.964 121.223 -0.117 0.000 2.408 134 L HA 0.120 4.459 4.340 -0.001 0.000 0.215 134 L C 2.269 179.020 176.870 -0.198 0.000 1.081 134 L CA 0.076 54.840 54.840 -0.126 0.000 0.840 134 L CB -0.361 41.634 42.059 -0.106 0.000 1.002 134 L HN 0.277 nan 8.230 nan 0.000 0.468 135 L N 0.622 121.662 121.223 -0.305 0.000 2.051 135 L HA -0.200 4.139 4.340 -0.001 0.000 0.214 135 L C -0.253 176.257 176.870 -0.600 0.000 1.076 135 L CA 1.755 56.239 54.840 -0.594 0.000 0.758 135 L CB -1.625 39.913 42.059 -0.867 0.000 0.890 135 L HN 0.223 nan 8.230 nan 0.000 0.433 136 P HA -0.164 nan 4.420 nan 0.000 0.218 136 P C 0.968 178.246 177.300 -0.037 0.000 1.146 136 P CA 1.402 64.459 63.100 -0.071 0.000 0.813 136 P CB -0.126 31.566 31.700 -0.014 0.000 0.778 137 I N -6.491 114.034 120.570 -0.075 0.000 3.637 137 I HA 0.371 4.540 4.170 -0.001 0.000 0.342 137 I C 0.065 176.153 176.117 -0.048 0.000 1.545 137 I CA -0.170 61.106 61.300 -0.040 0.000 1.126 137 I CB -0.393 37.589 38.000 -0.030 0.000 1.375 137 I HN -0.261 nan 8.210 nan 0.000 0.467 138 M N 1.329 120.889 119.600 -0.067 0.000 2.383 138 M HA 0.446 4.925 4.480 -0.001 0.000 0.325 138 M C -0.582 175.723 176.300 0.008 0.000 1.092 138 M CA -0.541 54.728 55.300 -0.052 0.000 0.961 138 M CB 1.808 34.341 32.600 -0.111 0.000 1.672 138 M HN 0.140 nan 8.290 nan 0.000 0.438 139 N N 2.752 121.460 118.700 0.013 0.000 2.525 139 N HA 0.361 5.100 4.740 -0.001 0.000 0.271 139 N C -2.500 173.035 175.510 0.042 0.000 1.194 139 N CA -1.215 51.853 53.050 0.029 0.000 0.964 139 N CB 0.256 38.752 38.487 0.014 0.000 1.126 139 N HN 0.255 nan 8.380 nan 0.000 0.452 140 P HA 0.060 nan 4.420 nan 0.000 0.267 140 P C 0.800 178.111 177.300 0.019 0.000 1.200 140 P CA 0.567 63.692 63.100 0.042 0.000 0.772 140 P CB 0.375 32.091 31.700 0.027 0.000 0.855 141 G N 1.085 109.893 108.800 0.015 0.000 2.179 141 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.260 141 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.260 141 G C 0.701 175.602 174.900 0.002 0.000 0.977 141 G CA -0.004 45.094 45.100 -0.003 0.000 0.641 141 G HN 0.898 nan 8.290 nan 0.000 0.533 142 G N -0.676 108.131 108.800 0.012 0.000 2.631 142 G HA2 0.529 4.489 3.960 -0.001 0.000 0.271 142 G HA3 0.529 4.489 3.960 -0.001 0.000 0.271 142 G C 0.118 175.027 174.900 0.014 0.000 1.302 142 G CA 0.926 46.032 45.100 0.009 0.000 1.002 142 G HN 1.412 nan 8.290 nan 0.000 0.519 143 S N -1.140 114.568 115.700 0.014 0.000 2.649 143 S HA 0.473 4.942 4.470 -0.001 0.000 0.274 143 S C -0.746 173.873 174.600 0.031 0.000 1.176 143 S CA -0.705 57.512 58.200 0.029 0.000 0.988 143 S CB 0.518 63.742 63.200 0.039 0.000 1.071 143 S HN 0.464 nan 8.310 nan 0.000 0.478 144 I N 4.307 124.902 120.570 0.040 0.000 2.359 144 I HA 0.576 4.745 4.170 -0.001 0.000 0.294 144 I C -0.745 175.462 176.117 0.149 0.000 0.987 144 I CA -0.906 60.430 61.300 0.060 0.000 1.225 144 I CB 1.855 39.843 38.000 -0.020 0.000 1.366 144 I HN 0.293 nan 8.210 nan 0.000 0.466 145 V N 4.832 124.857 119.914 0.186 0.000 2.577 145 V HA 0.678 4.797 4.120 -0.001 0.000 0.303 145 V C 0.334 176.590 176.094 0.271 0.000 1.042 145 V CA -0.507 61.907 62.300 0.189 0.000 0.872 145 V CB 1.604 33.496 31.823 0.117 0.000 0.998 145 V HN 0.912 nan 8.190 nan 0.000 0.423 146 G N 4.062 112.970 108.800 0.180 0.000 2.489 146 G HA2 0.720 4.680 3.960 -0.001 0.000 0.327 146 G HA3 0.720 4.680 3.960 -0.001 0.000 0.327 146 G C -0.812 174.101 174.900 0.022 0.000 1.189 146 G CA -0.856 44.297 45.100 0.087 0.000 0.962 146 G HN 0.391 nan 8.290 nan 0.000 0.486 147 M N 1.416 121.072 119.600 0.095 0.000 2.238 147 M HA 0.416 4.895 4.480 -0.001 0.000 0.350 147 M C -1.135 175.198 176.300 0.056 0.000 1.138 147 M CA -0.937 54.410 55.300 0.079 0.000 1.040 147 M CB 1.345 34.020 32.600 0.125 0.000 1.639 147 M HN 0.551 nan 8.290 nan 0.000 0.451 148 D N 1.802 122.223 120.400 0.036 0.000 2.527 148 D HA 0.608 5.247 4.640 -0.001 0.000 0.233 148 D C -2.005 174.385 176.300 0.150 0.000 1.063 148 D CA -0.262 53.765 54.000 0.046 0.000 0.880 148 D CB 1.930 42.681 40.800 -0.083 0.000 1.457 148 D HN 0.366 nan 8.370 nan 0.000 0.475 149 F N 1.764 121.736 119.950 0.037 0.000 2.518 149 F HA 0.257 4.784 4.527 -0.001 0.000 0.323 149 F C -0.471 175.373 175.800 0.074 0.000 1.129 149 F CA -1.051 56.951 58.000 0.004 0.000 0.920 149 F CB 1.486 40.435 39.000 -0.085 0.000 1.160 149 F HN 0.150 nan 8.300 nan 0.000 0.440 150 D N 7.880 128.055 120.400 -0.374 0.000 2.518 150 D HA 0.039 4.679 4.640 -0.001 0.000 0.270 150 D C -1.891 174.391 176.300 -0.031 0.000 1.338 150 D CA -0.951 52.960 54.000 -0.147 0.000 0.983 150 D CB 0.831 41.559 40.800 -0.122 0.000 1.126 150 D HN 0.266 nan 8.370 nan 0.000 0.543 151 P HA 0.053 nan 4.420 nan 0.000 0.263 151 P C 0.718 178.060 177.300 0.071 0.000 1.448 151 P CA -0.065 63.115 63.100 0.134 0.000 0.983 151 P CB 0.030 31.826 31.700 0.161 0.000 1.481 152 S N -0.533 115.192 115.700 0.042 0.000 2.474 152 S HA -0.004 4.465 4.470 -0.001 0.000 0.235 152 S C 0.956 175.558 174.600 0.003 0.000 0.997 152 S CA 0.188 58.402 58.200 0.024 0.000 0.949 152 S CB -0.442 62.770 63.200 0.021 0.000 0.766 152 S HN 0.149 nan 8.310 nan 0.000 0.517 153 R N 0.160 120.661 120.500 0.001 0.000 2.771 153 R HA 0.732 5.071 4.340 -0.001 0.000 0.274 153 R C -0.784 175.516 176.300 -0.001 0.000 0.987 153 R CA -0.457 55.633 56.100 -0.016 0.000 0.908 153 R CB 1.828 32.107 30.300 -0.035 0.000 1.213 153 R HN 0.204 nan 8.270 nan 0.000 0.468 154 A N 3.079 125.878 122.820 -0.034 0.000 2.313 154 A HA 0.676 4.995 4.320 -0.001 0.000 0.261 154 A C 0.156 177.735 177.584 -0.009 0.000 1.090 154 A CA -0.316 51.692 52.037 -0.048 0.000 0.807 154 A CB 0.492 19.404 19.000 -0.146 0.000 1.055 154 A HN 0.813 nan 8.150 nan 0.000 0.492 155 M N -0.651 118.961 119.600 0.019 0.000 2.721 155 M HA 0.630 5.110 4.480 -0.001 0.000 0.271 155 M C -3.068 173.260 176.300 0.046 0.000 1.259 155 M CA -1.837 53.497 55.300 0.057 0.000 0.835 155 M CB 1.016 33.704 32.600 0.146 0.000 1.689 155 M HN 0.270 nan 8.290 nan 0.000 0.470 156 P HA 0.423 nan 4.420 nan 0.000 0.272 156 P C 0.338 177.693 177.300 0.091 0.000 1.223 156 P CA 1.050 64.178 63.100 0.045 0.000 0.784 156 P CB 0.892 32.617 31.700 0.041 0.000 0.923 157 A N 0.667 123.538 122.820 0.085 0.000 3.292 157 A HA -0.369 3.951 4.320 -0.001 0.000 0.241 157 A C 1.759 179.450 177.584 0.177 0.000 0.569 157 A CA 1.978 54.081 52.037 0.110 0.000 1.149 157 A CB -2.941 16.112 19.000 0.088 0.000 1.321 157 A HN 0.649 nan 8.150 nan 0.000 0.679 158 Y N 0.364 120.684 120.300 0.034 0.000 2.242 158 Y HA -0.160 4.389 4.550 -0.001 0.000 0.291 158 Y C 1.728 177.673 175.900 0.076 0.000 1.137 158 Y CA 1.699 59.825 58.100 0.043 0.000 1.181 158 Y CB -0.025 38.483 38.460 0.081 0.000 0.989 158 Y HN 0.730 nan 8.280 nan 0.000 0.527 159 N N -1.337 117.426 118.700 0.106 0.000 1.276 159 N HA -0.384 4.355 4.740 -0.001 0.000 0.137 159 N C 0.421 175.958 175.510 0.046 0.000 0.642 159 N CA 2.134 55.239 53.050 0.092 0.000 0.986 159 N CB -1.680 36.950 38.487 0.238 0.000 1.277 159 N HN 0.509 nan 8.380 nan 0.000 0.495 160 W N 0.252 121.627 121.300 0.126 0.000 2.595 160 W HA 0.144 4.804 4.660 -0.001 0.000 0.257 160 W C 2.487 178.929 176.519 -0.128 0.000 1.267 160 W CA 0.648 58.013 57.345 0.034 0.000 1.300 160 W CB -0.263 29.143 29.460 -0.089 0.000 1.120 160 W HN 0.400 nan 8.180 nan 0.000 0.618 161 M N 0.202 119.709 119.600 -0.154 0.000 2.296 161 M HA -0.130 4.349 4.480 -0.001 0.000 0.265 161 M C 1.879 177.860 176.300 -0.532 0.000 1.064 161 M CA 1.860 56.888 55.300 -0.454 0.000 1.109 161 M CB -0.850 31.264 32.600 -0.811 0.000 1.396 161 M HN -0.185 nan 8.290 nan 0.000 0.430 162 T N -0.669 113.592 114.554 -0.487 0.000 2.708 162 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 162 T C 1.848 176.572 174.700 0.040 0.000 1.037 162 T CA 1.758 63.840 62.100 -0.031 0.000 1.146 162 T CB -0.774 68.168 68.868 0.123 0.000 0.865 162 T HN 0.249 nan 8.240 nan 0.000 0.435 163 V N 1.926 121.862 119.914 0.038 0.000 2.332 163 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 163 V C 2.970 179.145 176.094 0.135 0.000 1.055 163 V CA 1.671 64.038 62.300 0.112 0.000 1.038 163 V CB -1.323 30.623 31.823 0.204 0.000 0.651 163 V HN 0.569 nan 8.190 nan 0.000 0.450 164 A N -0.444 122.445 122.820 0.114 0.000 1.902 164 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 164 A C 2.297 179.936 177.584 0.091 0.000 1.181 164 A CA 1.518 53.617 52.037 0.103 0.000 0.623 164 A CB -0.367 18.674 19.000 0.068 0.000 0.818 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 K N 0.286 120.740 120.400 0.089 0.000 2.097 165 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 165 K C 2.284 178.936 176.600 0.087 0.000 1.050 165 K CA 1.364 57.717 56.287 0.111 0.000 0.938 165 K CB -0.630 31.998 32.500 0.213 0.000 0.718 165 K HN 0.453 nan 8.250 nan 0.000 0.442 166 S N 1.307 117.065 115.700 0.095 0.000 2.359 166 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 166 S C 2.141 176.792 174.600 0.084 0.000 1.035 166 S CA 1.376 59.626 58.200 0.083 0.000 1.018 166 S CB -0.247 63.003 63.200 0.084 0.000 0.876 166 S HN 0.453 nan 8.310 nan 0.000 0.448 167 A N 1.730 124.610 122.820 0.099 0.000 1.902 167 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 167 A C 2.086 179.720 177.584 0.084 0.000 1.181 167 A CA 1.136 53.236 52.037 0.104 0.000 0.623 167 A CB -0.767 18.308 19.000 0.125 0.000 0.818 167 A HN 0.455 nan 8.150 nan 0.000 0.443 168 L N -0.143 121.113 121.223 0.055 0.000 2.042 168 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 168 L C 2.253 179.093 176.870 -0.050 0.000 1.076 168 L CA 2.472 57.305 54.840 -0.011 0.000 0.749 168 L CB -0.833 41.197 42.059 -0.049 0.000 0.893 168 L HN 0.544 nan 8.230 nan 0.000 0.432 169 E N -0.719 119.468 120.200 -0.021 0.000 2.085 169 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 169 E C 2.254 178.874 176.600 0.034 0.000 0.994 169 E CA 1.478 57.865 56.400 -0.022 0.000 0.801 169 E CB -0.013 29.686 29.700 -0.002 0.000 0.743 169 E HN 0.407 nan 8.360 nan 0.000 0.453 170 S N -0.070 115.682 115.700 0.086 0.000 2.356 170 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 170 S C 2.109 176.863 174.600 0.256 0.000 1.032 170 S CA 0.883 59.185 58.200 0.170 0.000 1.005 170 S CB -0.095 63.214 63.200 0.182 0.000 0.867 170 S HN 0.067 nan 8.310 nan 0.000 0.449 171 V N 2.627 122.654 119.914 0.188 0.000 2.282 171 V HA -0.219 3.900 4.120 -0.001 0.000 0.249 171 V C 2.376 178.620 176.094 0.249 0.000 1.057 171 V CA 2.243 64.670 62.300 0.212 0.000 1.032 171 V CB -1.148 30.761 31.823 0.144 0.000 0.645 171 V HN 0.592 nan 8.190 nan 0.000 0.447 172 N N 0.433 119.223 118.700 0.149 0.000 2.094 172 N HA -0.222 4.517 4.740 -0.001 0.000 0.191 172 N C 1.932 177.519 175.510 0.128 0.000 1.023 172 N CA 1.817 54.956 53.050 0.150 0.000 0.857 172 N CB -0.251 38.200 38.487 -0.060 0.000 1.013 172 N HN 0.419 nan 8.380 nan 0.000 0.426 173 R N -1.401 119.139 120.500 0.067 0.000 2.096 173 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 173 R C 1.848 178.077 176.300 -0.119 0.000 1.127 173 R CA 1.498 57.568 56.100 -0.050 0.000 0.968 173 R CB -0.378 29.848 30.300 -0.123 0.000 0.861 173 R HN 0.288 nan 8.270 nan 0.000 0.440 174 F N -0.411 119.568 119.950 0.049 0.000 2.234 174 F HA -0.110 4.416 4.527 -0.001 0.000 0.296 174 F C 2.286 178.110 175.800 0.041 0.000 1.089 174 F CA 0.774 58.799 58.000 0.042 0.000 1.343 174 F CB -0.340 38.683 39.000 0.038 0.000 1.040 174 F HN -0.232 nan 8.300 nan 0.000 0.498 175 V N -0.016 120.030 119.914 0.220 0.000 2.407 175 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 175 V C 2.579 178.725 176.094 0.088 0.000 1.055 175 V CA 1.757 64.129 62.300 0.120 0.000 1.049 175 V CB -1.313 30.568 31.823 0.097 0.000 0.662 175 V HN 0.356 nan 8.190 nan 0.000 0.455 176 A N -0.085 122.786 122.820 0.085 0.000 1.940 176 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 176 A C 2.365 179.975 177.584 0.043 0.000 1.176 176 A CA 1.930 53.999 52.037 0.053 0.000 0.631 176 A CB -0.484 18.534 19.000 0.029 0.000 0.814 176 A HN 0.540 nan 8.150 nan 0.000 0.446 177 R N -0.586 119.934 120.500 0.035 0.000 2.081 177 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 177 R C 2.061 178.406 176.300 0.076 0.000 1.131 177 R CA 1.362 57.484 56.100 0.036 0.000 0.960 177 R CB -0.238 30.081 30.300 0.032 0.000 0.856 177 R HN 0.492 nan 8.270 nan 0.000 0.436 178 E N 0.676 120.939 120.200 0.105 0.000 2.047 178 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 178 E C 2.031 178.753 176.600 0.204 0.000 0.987 178 E CA 1.321 57.804 56.400 0.139 0.000 0.799 178 E CB -0.310 29.461 29.700 0.120 0.000 0.752 178 E HN 0.320 nan 8.360 nan 0.000 0.449 179 A N 1.234 124.139 122.820 0.141 0.000 1.972 179 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 179 A C 2.469 180.167 177.584 0.190 0.000 1.169 179 A CA 1.803 53.931 52.037 0.151 0.000 0.635 179 A CB -1.056 17.974 19.000 0.051 0.000 0.810 179 A HN 0.329 nan 8.150 nan 0.000 0.446 180 G N -0.028 108.841 108.800 0.116 0.000 2.448 180 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 180 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 180 G C 1.508 176.441 174.900 0.056 0.000 1.127 180 G CA 0.958 46.102 45.100 0.073 0.000 0.766 180 G HN 0.626 nan 8.290 nan 0.000 0.552 181 K N -0.645 119.785 120.400 0.050 0.000 2.360 181 K HA -0.063 4.257 4.320 -0.001 0.000 0.201 181 K C 1.179 177.633 176.600 -0.244 0.000 1.046 181 K CA 0.790 57.011 56.287 -0.109 0.000 0.945 181 K CB -0.106 32.285 32.500 -0.183 0.000 0.750 181 K HN 0.527 nan 8.250 nan 0.000 0.464 182 Y N -0.344 119.953 120.300 -0.005 0.000 2.467 182 Y HA 0.209 4.758 4.550 -0.001 0.000 0.250 182 Y C 1.263 177.157 175.900 -0.009 0.000 1.155 182 Y CA -0.010 58.085 58.100 -0.007 0.000 1.249 182 Y CB 0.939 39.393 38.460 -0.009 0.000 1.146 182 Y HN 0.166 nan 8.280 nan 0.000 0.524 183 G N 0.945 109.809 108.800 0.107 0.000 2.198 183 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 183 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 183 G C -0.344 174.596 174.900 0.068 0.000 1.025 183 G CA 0.344 45.481 45.100 0.062 0.000 0.769 183 G HN 0.145 nan 8.290 nan 0.000 0.507 184 V N -0.124 119.846 119.914 0.094 0.000 2.547 184 V HA 0.693 4.813 4.120 -0.001 0.000 0.299 184 V C 0.705 176.829 176.094 0.048 0.000 1.040 184 V CA -0.982 61.354 62.300 0.060 0.000 0.913 184 V CB 1.687 33.536 31.823 0.043 0.000 0.992 184 V HN 0.432 nan 8.190 nan 0.000 0.449 185 R N 1.878 122.400 120.500 0.036 0.000 2.532 185 R HA 0.707 5.046 4.340 -0.001 0.000 0.272 185 R C -0.222 176.108 176.300 0.050 0.000 1.032 185 R CA -0.247 55.877 56.100 0.041 0.000 1.089 185 R CB 1.230 31.553 30.300 0.038 0.000 1.098 185 R HN 0.697 nan 8.270 nan 0.000 0.526 186 S N 0.819 116.559 115.700 0.067 0.000 2.733 186 S HA 0.555 5.024 4.470 -0.001 0.000 0.294 186 S C -1.424 173.242 174.600 0.110 0.000 1.149 186 S CA -0.765 57.504 58.200 0.114 0.000 1.034 186 S CB 0.254 63.534 63.200 0.134 0.000 1.015 186 S HN 0.686 nan 8.310 nan 0.000 0.486 187 N N 2.307 121.075 118.700 0.114 0.000 2.416 187 N HA 0.652 5.392 4.740 -0.001 0.000 0.276 187 N C -2.001 173.508 175.510 -0.003 0.000 1.261 187 N CA -0.792 52.283 53.050 0.041 0.000 0.790 187 N CB 1.046 39.551 38.487 0.030 0.000 1.554 187 N HN 0.336 nan 8.380 nan 0.000 0.481 188 L N 1.042 122.215 121.223 -0.083 0.000 2.334 188 L HA 0.574 4.913 4.340 -0.001 0.000 0.273 188 L C -0.790 176.002 176.870 -0.131 0.000 1.013 188 L CA -0.920 53.838 54.840 -0.136 0.000 0.816 188 L CB 1.825 43.758 42.059 -0.209 0.000 1.278 188 L HN 0.341 nan 8.230 nan 0.000 0.431 189 V N 2.677 122.535 119.914 -0.094 0.000 2.347 189 V HA 0.612 4.731 4.120 -0.001 0.000 0.280 189 V C 0.244 176.264 176.094 -0.124 0.000 1.021 189 V CA -0.811 61.432 62.300 -0.095 0.000 0.847 189 V CB 1.328 33.150 31.823 -0.001 0.000 0.990 189 V HN 0.856 nan 8.190 nan 0.000 0.444 190 A N 5.041 127.700 122.820 -0.267 0.000 2.391 190 A HA 0.786 5.105 4.320 -0.001 0.000 0.316 190 A C 0.490 178.010 177.584 -0.107 0.000 1.381 190 A CA -0.103 51.779 52.037 -0.259 0.000 0.998 190 A CB 0.206 18.842 19.000 -0.607 0.000 1.147 190 A HN 1.107 nan 8.150 nan 0.000 0.545 191 A N 2.589 125.418 122.820 0.015 0.000 2.304 191 A HA 0.716 5.035 4.320 -0.001 0.000 0.301 191 A C 0.919 178.483 177.584 -0.033 0.000 1.132 191 A CA 0.109 52.188 52.037 0.071 0.000 0.819 191 A CB 0.335 19.442 19.000 0.179 0.000 1.094 191 A HN 1.435 nan 8.150 nan 0.000 0.492 192 G N 0.547 109.097 108.800 -0.416 0.000 2.716 192 G HA2 0.452 4.411 3.960 -0.001 0.000 0.251 192 G HA3 0.452 4.411 3.960 -0.001 0.000 0.251 192 G C -2.704 172.047 174.900 -0.248 0.000 1.224 192 G CA -0.944 43.542 45.100 -1.023 0.000 0.891 192 G HN 0.529 nan 8.290 nan 0.000 0.561 193 P HA 0.241 nan 4.420 nan 0.000 0.271 193 P C -0.517 176.882 177.300 0.164 0.000 1.226 193 P CA -0.074 62.917 63.100 -0.181 0.000 0.765 193 P CB 0.845 32.338 31.700 -0.346 0.000 0.835 194 I N 3.644 124.250 120.570 0.060 0.000 2.474 194 I HA 0.277 4.446 4.170 -0.001 0.000 0.294 194 I C 0.815 176.926 176.117 -0.010 0.000 1.005 194 I CA -0.987 60.344 61.300 0.051 0.000 1.113 194 I CB 1.626 39.667 38.000 0.069 0.000 1.289 194 I HN 0.161 nan 8.210 nan 0.000 0.436 195 R N 3.505 123.990 120.500 -0.025 0.000 2.488 195 R HA 0.193 4.532 4.340 -0.001 0.000 0.306 195 R C -0.045 176.250 176.300 -0.008 0.000 1.271 195 R CA 0.128 56.213 56.100 -0.024 0.000 1.022 195 R CB -0.201 30.080 30.300 -0.032 0.000 1.054 195 R HN 0.573 nan 8.270 nan 0.000 0.500 196 T N 1.534 116.087 114.554 -0.003 0.000 2.907 196 T HA 0.271 4.620 4.350 -0.001 0.000 0.290 196 T C 1.136 175.842 174.700 0.011 0.000 1.066 196 T CA -0.719 61.391 62.100 0.017 0.000 1.012 196 T CB 1.098 69.983 68.868 0.028 0.000 1.184 196 T HN 0.181 nan 8.240 nan 0.000 0.522 197 L N 1.713 122.947 121.223 0.019 0.000 2.395 197 L HA 0.240 4.579 4.340 -0.001 0.000 0.218 197 L C 2.524 179.413 176.870 0.032 0.000 1.130 197 L CA 1.172 56.024 54.840 0.020 0.000 0.826 197 L CB -1.769 40.300 42.059 0.016 0.000 0.941 197 L HN 0.800 nan 8.230 nan 0.000 0.451 198 A N -0.700 122.145 122.820 0.041 0.000 1.897 198 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 198 A C 1.681 179.282 177.584 0.028 0.000 1.181 198 A CA 0.396 52.465 52.037 0.054 0.000 0.620 198 A CB -0.238 18.802 19.000 0.068 0.000 0.821 198 A HN 0.311 nan 8.150 nan 0.000 0.443 209 E N 0.288 120.499 120.200 0.018 0.000 2.290 209 E HA 0.077 4.427 4.350 -0.001 0.000 0.195 209 E C 1.684 178.295 176.600 0.019 0.000 0.938 209 E CA 0.518 56.928 56.400 0.017 0.000 1.018 209 E CB 0.569 30.278 29.700 0.016 0.000 1.042 209 E HN 0.435 nan 8.360 nan 0.000 0.483 210 E N 0.463 120.674 120.200 0.019 0.000 2.347 210 E HA 0.008 4.357 4.350 -0.001 0.000 0.196 210 E C 1.527 178.141 176.600 0.023 0.000 1.008 210 E CA 0.775 57.187 56.400 0.020 0.000 0.852 210 E CB 0.199 29.911 29.700 0.020 0.000 0.783 210 E HN 0.205 nan 8.360 nan 0.000 0.505 211 A N 0.377 123.212 122.820 0.025 0.000 1.997 211 A HA 0.157 4.476 4.320 -0.001 0.000 0.212 211 A C 2.275 179.875 177.584 0.027 0.000 1.178 211 A CA 0.795 52.849 52.037 0.028 0.000 0.698 211 A CB -0.423 18.596 19.000 0.031 0.000 0.842 211 A HN 0.317 nan 8.150 nan 0.000 0.458 212 G N -0.292 108.522 108.800 0.023 0.000 2.471 212 G HA2 0.104 4.063 3.960 -0.001 0.000 0.219 212 G HA3 0.104 4.063 3.960 -0.001 0.000 0.219 212 G C 1.568 176.482 174.900 0.024 0.000 1.125 212 G CA 1.172 46.285 45.100 0.021 0.000 0.775 212 G HN 0.662 nan 8.290 nan 0.000 0.548 213 A N 0.647 123.481 122.820 0.024 0.000 1.898 213 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 213 A C 2.309 179.911 177.584 0.031 0.000 1.181 213 A CA 1.793 53.846 52.037 0.026 0.000 0.620 213 A CB -0.369 18.645 19.000 0.022 0.000 0.819 213 A HN 0.427 nan 8.150 nan 0.000 0.442 214 Q N -0.540 119.280 119.800 0.032 0.000 2.084 214 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 214 Q C 1.978 178.006 176.000 0.048 0.000 0.978 214 Q CA 1.394 57.220 55.803 0.039 0.000 0.844 214 Q CB -0.283 28.478 28.738 0.039 0.000 0.898 214 Q HN 0.581 nan 8.270 nan 0.000 0.426 215 I N 0.509 121.102 120.570 0.039 0.000 2.226 215 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 215 I C 2.250 178.392 176.117 0.042 0.000 1.100 215 I CA 1.407 62.725 61.300 0.031 0.000 1.374 215 I CB -0.915 37.093 38.000 0.013 0.000 1.057 215 I HN 0.247 nan 8.210 nan 0.000 0.413 216 Q N 0.682 120.507 119.800 0.042 0.000 2.079 216 Q HA -0.070 4.269 4.340 -0.001 0.000 0.200 216 Q C 2.321 178.364 176.000 0.070 0.000 0.974 216 Q CA 1.331 57.164 55.803 0.050 0.000 0.840 216 Q CB -0.297 28.465 28.738 0.039 0.000 0.898 216 Q HN 0.427 nan 8.270 nan 0.000 0.430 217 L N -0.296 120.967 121.223 0.066 0.000 2.046 217 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 217 L C 2.201 179.137 176.870 0.110 0.000 1.077 217 L CA 0.748 55.632 54.840 0.074 0.000 0.747 217 L CB -0.543 41.549 42.059 0.055 0.000 0.896 217 L HN 0.345 nan 8.230 nan 0.000 0.432 218 L N 0.202 121.500 121.223 0.124 0.000 2.013 218 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 218 L C 2.428 179.474 176.870 0.293 0.000 1.073 218 L CA 2.068 57.029 54.840 0.202 0.000 0.753 218 L CB -0.730 41.429 42.059 0.166 0.000 0.890 218 L HN 0.403 nan 8.230 nan 0.000 0.432 219 E N -0.247 120.064 120.200 0.185 0.000 2.031 219 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 219 E C 1.909 178.664 176.600 0.257 0.000 0.994 219 E CA 1.586 58.099 56.400 0.188 0.000 0.800 219 E CB -0.083 29.677 29.700 0.100 0.000 0.752 219 E HN 0.601 nan 8.360 nan 0.000 0.447 220 E N -0.050 120.261 120.200 0.185 0.000 2.265 220 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 220 E C 2.058 178.765 176.600 0.179 0.000 0.996 220 E CA 0.650 57.148 56.400 0.163 0.000 0.832 220 E CB -0.134 29.629 29.700 0.104 0.000 0.756 220 E HN 0.313 nan 8.360 nan 0.000 0.491 221 G N 0.921 109.840 108.800 0.198 0.000 2.421 221 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 221 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 221 G C 1.133 176.102 174.900 0.115 0.000 1.171 221 G CA 0.254 45.428 45.100 0.123 0.000 0.775 221 G HN 0.270 nan 8.290 nan 0.000 0.543 222 W N 0.950 122.259 121.300 0.015 0.000 2.317 222 W HA -0.146 4.513 4.660 -0.001 0.000 0.318 222 W C 2.314 178.876 176.519 0.071 0.000 1.227 222 W CA 1.805 59.137 57.345 -0.023 0.000 1.269 222 W CB -0.412 28.974 29.460 -0.123 0.000 1.155 222 W HN 0.293 nan 8.180 nan 0.000 0.484 223 D N -0.438 120.202 120.400 0.401 0.000 2.178 223 D HA -0.183 4.456 4.640 -0.001 0.000 0.201 223 D C 2.133 178.532 176.300 0.165 0.000 0.980 223 D CA 1.556 55.742 54.000 0.310 0.000 0.842 223 D CB -0.178 40.782 40.800 0.268 0.000 0.948 223 D HN 0.225 nan 8.370 nan 0.000 0.472 224 Q N -0.410 119.458 119.800 0.114 0.000 2.016 224 Q HA -0.056 4.283 4.340 -0.001 0.000 0.200 224 Q C 2.426 178.430 176.000 0.006 0.000 0.978 224 Q CA 0.909 56.743 55.803 0.050 0.000 0.833 224 Q CB -0.043 28.715 28.738 0.034 0.000 0.895 224 Q HN 0.265 nan 8.270 nan 0.000 0.427 225 R N 0.566 121.042 120.500 -0.041 0.000 2.115 225 R HA 0.061 4.400 4.340 -0.001 0.000 0.230 225 R C 0.680 176.929 176.300 -0.086 0.000 1.111 225 R CA 0.496 56.530 56.100 -0.110 0.000 0.976 225 R CB -0.174 29.984 30.300 -0.237 0.000 0.870 225 R HN 0.073 nan 8.270 nan 0.000 0.445 226 A N 2.310 125.114 122.820 -0.026 0.000 2.484 226 A HA 0.145 4.464 4.320 -0.001 0.000 0.268 226 A C -1.734 175.875 177.584 0.042 0.000 1.114 226 A CA -1.100 50.954 52.037 0.030 0.000 0.780 226 A CB 0.251 19.352 19.000 0.169 0.000 1.061 226 A HN 0.008 nan 8.150 nan 0.000 0.505 227 P HA -0.153 nan 4.420 nan 0.000 0.219 227 P C 0.857 178.183 177.300 0.043 0.000 1.146 227 P CA 1.254 64.363 63.100 0.015 0.000 0.808 227 P CB -0.031 31.666 31.700 -0.005 0.000 0.779 228 I N -6.291 114.324 120.570 0.076 0.000 3.927 228 I HA 0.501 4.671 4.170 -0.001 0.000 0.332 228 I C 0.634 176.825 176.117 0.123 0.000 1.485 228 I CA -0.409 60.944 61.300 0.088 0.000 1.131 228 I CB -0.362 37.692 38.000 0.090 0.000 1.092 228 I HN -0.079 nan 8.210 nan 0.000 0.410 229 G N 1.437 110.325 108.800 0.147 0.000 2.860 229 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.553 229 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.553 229 G C -1.225 173.879 174.900 0.340 0.000 1.439 229 G CA -0.076 45.139 45.100 0.192 0.000 0.879 229 G HN 0.586 nan 8.290 nan 0.000 0.545 230 W N 1.600 122.959 121.300 0.098 0.000 3.132 230 W HA 0.525 5.185 4.660 -0.001 0.000 0.337 230 W C -1.095 175.469 176.519 0.075 0.000 1.082 230 W CA -0.869 56.547 57.345 0.117 0.000 1.242 230 W CB 1.921 31.511 29.460 0.218 0.000 1.354 230 W HN 0.680 nan 8.180 nan 0.000 0.461 231 N N 5.614 123.932 118.700 -0.636 0.000 2.609 231 N HA 0.132 4.871 4.740 -0.001 0.000 0.234 231 N C 0.908 175.955 175.510 -0.771 0.000 1.001 231 N CA -0.102 52.634 53.050 -0.523 0.000 0.926 231 N CB 0.856 39.142 38.487 -0.335 0.000 1.130 231 N HN 0.630 nan 8.380 nan 0.000 0.510 232 M N 2.227 121.532 119.600 -0.491 0.000 2.331 232 M HA -0.172 4.308 4.480 -0.001 0.000 0.260 232 M C 0.787 176.966 176.300 -0.202 0.000 1.072 232 M CA 1.770 56.930 55.300 -0.232 0.000 1.065 232 M CB 0.213 32.797 32.600 -0.027 0.000 1.392 232 M HN 0.360 nan 8.290 nan 0.000 0.427 233 K N -0.918 119.354 120.400 -0.213 0.000 2.372 233 K HA 0.048 4.367 4.320 -0.001 0.000 0.200 233 K C -0.459 176.020 176.600 -0.200 0.000 1.022 233 K CA -0.078 56.114 56.287 -0.158 0.000 1.125 233 K CB 0.368 32.804 32.500 -0.107 0.000 0.855 233 K HN 0.103 nan 8.250 nan 0.000 0.524 234 D N 0.184 120.411 120.400 -0.289 0.000 2.453 234 D HA 0.236 4.875 4.640 -0.001 0.000 0.238 234 D C 0.125 176.221 176.300 -0.339 0.000 1.088 234 D CA -0.385 53.436 54.000 -0.298 0.000 0.854 234 D CB 1.513 42.143 40.800 -0.284 0.000 1.076 234 D HN 0.072 nan 8.370 nan 0.000 0.533 235 A N 2.659 125.257 122.820 -0.369 0.000 2.208 235 A HA -0.013 4.307 4.320 -0.001 0.000 0.209 235 A C 1.913 179.379 177.584 -0.197 0.000 1.161 235 A CA 1.151 53.010 52.037 -0.296 0.000 0.782 235 A CB -0.367 18.413 19.000 -0.367 0.000 0.816 235 A HN 0.578 nan 8.150 nan 0.000 0.477 236 T N -1.429 113.002 114.554 -0.205 0.000 2.951 236 T HA 0.009 4.358 4.350 -0.001 0.000 0.268 236 T C -0.401 174.286 174.700 -0.023 0.000 1.073 236 T CA 1.151 63.205 62.100 -0.076 0.000 1.134 236 T CB -0.911 67.930 68.868 -0.045 0.000 0.884 236 T HN 0.314 nan 8.240 nan 0.000 0.479 237 P HA 0.028 nan 4.420 nan 0.000 0.219 237 P C 1.906 179.261 177.300 0.092 0.000 1.150 237 P CA 0.707 63.823 63.100 0.027 0.000 0.814 237 P CB -0.272 31.439 31.700 0.017 0.000 0.787 238 V N -0.993 118.985 119.914 0.108 0.000 2.488 238 V HA -0.065 4.054 4.120 -0.001 0.000 0.246 238 V C 2.095 178.254 176.094 0.107 0.000 1.046 238 V CA 1.871 64.258 62.300 0.146 0.000 1.053 238 V CB -1.448 30.498 31.823 0.205 0.000 0.679 238 V HN 0.049 nan 8.190 nan 0.000 0.458 239 A N 0.572 123.446 122.820 0.090 0.000 1.892 239 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 239 A C 2.306 179.935 177.584 0.075 0.000 1.188 239 A CA 2.355 54.447 52.037 0.092 0.000 0.631 239 A CB -0.720 18.345 19.000 0.109 0.000 0.822 239 A HN 0.617 nan 8.150 nan 0.000 0.447 240 K N -1.013 119.425 120.400 0.064 0.000 2.063 240 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 240 K C 2.124 178.762 176.600 0.065 0.000 1.048 240 K CA 1.784 58.104 56.287 0.055 0.000 0.928 240 K CB -0.524 32.002 32.500 0.043 0.000 0.713 240 K HN 0.544 nan 8.250 nan 0.000 0.442 241 T N 1.272 115.872 114.554 0.078 0.000 2.746 241 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 241 T C 2.081 176.828 174.700 0.078 0.000 1.039 241 T CA 1.120 63.270 62.100 0.082 0.000 1.142 241 T CB -0.192 68.734 68.868 0.098 0.000 0.866 241 T HN -0.054 nan 8.240 nan 0.000 0.444 242 V N 0.938 120.899 119.914 0.078 0.000 2.407 242 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 242 V C 2.801 178.940 176.094 0.074 0.000 1.055 242 V CA 1.324 63.669 62.300 0.075 0.000 1.049 242 V CB -0.788 31.082 31.823 0.080 0.000 0.662 242 V HN 0.607 nan 8.190 nan 0.000 0.455 243 C N 0.115 119.458 119.300 0.071 0.000 2.440 243 C HA -0.003 4.456 4.460 -0.001 0.000 0.278 243 C C 3.092 178.136 174.990 0.090 0.000 1.295 243 C CA 0.480 59.541 59.018 0.072 0.000 1.738 243 C CB -1.318 26.459 27.740 0.060 0.000 1.987 243 C HN 0.628 nan 8.230 nan 0.000 0.492 244 A N 0.470 123.343 122.820 0.090 0.000 1.917 244 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 244 A C 2.098 179.759 177.584 0.128 0.000 1.182 244 A CA 1.676 53.781 52.037 0.113 0.000 0.633 244 A CB -0.617 18.439 19.000 0.092 0.000 0.819 244 A HN 0.632 nan 8.150 nan 0.000 0.448 245 L N -1.018 120.264 121.223 0.099 0.000 2.240 245 L HA -0.022 4.317 4.340 -0.001 0.000 0.211 245 L C 2.201 179.119 176.870 0.081 0.000 1.106 245 L CA 0.450 55.343 54.840 0.088 0.000 0.793 245 L CB -0.272 41.830 42.059 0.072 0.000 0.927 245 L HN 0.351 nan 8.230 nan 0.000 0.446 246 L N -0.744 120.526 121.223 0.080 0.000 2.376 246 L HA -0.051 4.288 4.340 -0.001 0.000 0.219 246 L C 1.678 178.590 176.870 0.071 0.000 1.133 246 L CA 0.080 54.960 54.840 0.067 0.000 0.816 246 L CB -0.395 41.700 42.059 0.060 0.000 0.933 246 L HN 0.297 nan 8.230 nan 0.000 0.449 247 S N -1.622 114.140 115.700 0.104 0.000 2.671 247 S HA 0.120 4.589 4.470 -0.001 0.000 0.272 247 S C 0.552 175.192 174.600 0.067 0.000 1.174 247 S CA -0.679 57.601 58.200 0.133 0.000 1.004 247 S CB 0.930 64.291 63.200 0.268 0.000 1.077 247 S HN 0.056 nan 8.310 nan 0.000 0.553 248 D N -0.600 119.777 120.400 -0.039 0.000 2.319 248 D HA 0.149 4.788 4.640 -0.001 0.000 0.230 248 D C 0.094 176.154 176.300 -0.399 0.000 1.094 248 D CA 0.298 54.148 54.000 -0.250 0.000 0.856 248 D CB -0.217 40.354 40.800 -0.381 0.000 0.915 248 D HN 0.663 nan 8.370 nan 0.000 0.517 249 W N -0.165 121.148 121.300 0.021 0.000 3.177 249 W HA 0.169 4.828 4.660 -0.002 0.000 0.309 249 W C 0.332 176.865 176.519 0.024 0.000 1.224 249 W CA -0.277 57.081 57.345 0.022 0.000 1.718 249 W CB 0.758 30.232 29.460 0.022 0.000 1.078 249 W HN -0.175 nan 8.180 nan 0.000 0.618 250 L N 2.491 123.819 121.223 0.175 0.000 2.825 250 L HA 0.271 4.610 4.340 -0.001 0.000 0.236 250 L C -1.530 175.371 176.870 0.052 0.000 1.301 250 L CA -1.657 53.251 54.840 0.114 0.000 0.977 250 L CB -0.290 41.835 42.059 0.109 0.000 1.300 250 L HN -0.140 nan 8.230 nan 0.000 0.486 251 P HA 0.025 nan 4.420 nan 0.000 0.231 251 P C 0.827 178.128 177.300 0.001 0.000 1.168 251 P CA 0.526 63.617 63.100 -0.016 0.000 0.779 251 P CB 0.783 32.446 31.700 -0.062 0.000 0.844 252 A N -0.215 122.615 122.820 0.016 0.000 2.594 252 A HA 0.332 4.651 4.320 -0.001 0.000 0.287 252 A C 0.576 178.175 177.584 0.024 0.000 1.227 252 A CA 0.024 52.071 52.037 0.017 0.000 0.952 252 A CB -0.506 18.504 19.000 0.016 0.000 1.161 252 A HN 0.235 nan 8.150 nan 0.000 0.524 253 T N -0.666 113.906 114.554 0.030 0.000 2.786 253 T HA 0.655 5.004 4.350 -0.001 0.000 0.283 253 T C -0.307 174.411 174.700 0.030 0.000 0.992 253 T CA 0.084 62.203 62.100 0.033 0.000 0.954 253 T CB 1.228 70.122 68.868 0.044 0.000 0.934 253 T HN 0.276 nan 8.240 nan 0.000 0.440 254 T N -0.163 114.405 114.554 0.024 0.000 2.841 254 T HA 0.692 5.041 4.350 -0.001 0.000 0.296 254 T C 0.971 175.680 174.700 0.015 0.000 1.166 254 T CA -0.340 61.775 62.100 0.025 0.000 1.007 254 T CB 0.986 69.868 68.868 0.024 0.000 1.253 254 T HN 1.633 nan 8.240 nan 0.000 0.511 255 G N 0.689 109.500 108.800 0.020 0.000 2.296 255 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.282 255 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.282 255 G C -0.219 174.678 174.900 -0.005 0.000 1.014 255 G CA 0.746 45.849 45.100 0.005 0.000 0.812 255 G HN 0.927 nan 8.290 nan 0.000 0.508 256 D N -0.991 119.408 120.400 -0.002 0.000 2.654 256 D HA 0.746 5.385 4.640 -0.001 0.000 0.255 256 D C 0.198 176.470 176.300 -0.047 0.000 1.101 256 D CA -0.638 53.358 54.000 -0.007 0.000 1.116 256 D CB 1.336 42.144 40.800 0.014 0.000 1.348 256 D HN 0.110 nan 8.370 nan 0.000 0.609 257 I N 1.564 122.096 120.570 -0.064 0.000 2.500 257 I HA 0.294 4.463 4.170 -0.001 0.000 0.286 257 I C -0.802 175.178 176.117 -0.228 0.000 1.063 257 I CA -0.647 60.520 61.300 -0.223 0.000 1.062 257 I CB 1.796 39.582 38.000 -0.357 0.000 1.223 257 I HN 0.130 nan 8.210 nan 0.000 0.435 258 I N 6.283 126.722 120.570 -0.219 0.000 2.353 258 I HA 0.254 4.423 4.170 -0.001 0.000 0.293 258 I C -0.721 175.265 176.117 -0.218 0.000 0.992 258 I CA -0.304 60.941 61.300 -0.091 0.000 1.268 258 I CB 0.567 38.570 38.000 0.006 0.000 1.387 258 I HN 0.279 nan 8.210 nan 0.000 0.478 259 Y N 4.961 125.246 120.300 -0.026 0.000 2.434 259 Y HA 0.588 5.137 4.550 -0.001 0.000 0.341 259 Y C 0.471 176.383 175.900 0.020 0.000 0.965 259 Y CA -0.748 57.304 58.100 -0.079 0.000 1.205 259 Y CB 1.270 39.590 38.460 -0.234 0.000 1.121 259 Y HN 0.623 nan 8.280 nan 0.000 0.507 260 A N 3.080 125.971 122.820 0.118 0.000 3.079 260 A HA 0.327 4.646 4.320 -0.001 0.000 0.315 260 A C 0.057 177.737 177.584 0.160 0.000 1.334 260 A CA -0.413 51.733 52.037 0.182 0.000 1.048 260 A CB -0.458 18.651 19.000 0.181 0.000 1.156 260 A HN 0.748 nan 8.150 nan 0.000 0.523 261 D N -0.099 120.356 120.400 0.093 0.000 2.594 261 D HA 0.197 4.836 4.640 -0.001 0.000 0.256 261 D C 0.875 177.144 176.300 -0.051 0.000 1.393 261 D CA 0.486 54.332 54.000 -0.256 0.000 0.797 261 D CB -0.465 40.348 40.800 0.022 0.000 1.110 261 D HN 0.983 nan 8.370 nan 0.000 0.495 262 G N 0.451 109.424 108.800 0.288 0.000 2.168 262 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.263 262 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.263 262 G C 1.271 176.262 174.900 0.152 0.000 0.977 262 G CA 0.696 45.994 45.100 0.330 0.000 0.659 262 G HN 1.470 nan 8.290 nan 0.000 0.533 263 G N -1.070 107.793 108.800 0.106 0.000 2.143 263 G HA2 0.091 4.050 3.960 -0.001 0.000 0.249 263 G HA3 0.091 4.050 3.960 -0.001 0.000 0.249 263 G C 1.653 176.486 174.900 -0.113 0.000 0.981 263 G CA 1.282 46.387 45.100 0.007 0.000 0.665 263 G HN 2.082 nan 8.290 nan 0.000 0.528 264 A N 0.642 123.376 122.820 -0.143 0.000 1.948 264 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 264 A C 1.990 179.318 177.584 -0.427 0.000 1.177 264 A CA 2.313 54.116 52.037 -0.391 0.000 0.636 264 A CB -0.723 17.753 19.000 -0.873 0.000 0.815 264 A HN 1.447 nan 8.150 nan 0.000 0.449 265 H N -0.205 118.608 119.070 -0.427 0.000 2.559 265 H HA -0.016 4.539 4.556 -0.001 0.000 0.273 265 H C 1.398 176.525 175.328 -0.336 0.000 1.000 265 H CA 1.712 57.515 56.048 -0.409 0.000 1.195 265 H CB -0.817 28.708 29.762 -0.394 0.000 1.368 265 H HN 0.494 nan 8.280 nan 0.000 0.592 266 T N -1.774 112.341 114.554 -0.732 0.000 3.086 266 T HA 0.130 4.479 4.350 -0.001 0.000 0.250 266 T C 0.314 174.810 174.700 -0.339 0.000 1.074 266 T CA -0.401 61.341 62.100 -0.597 0.000 0.988 266 T CB 0.251 68.808 68.868 -0.518 0.000 0.988 266 T HN 0.183 nan 8.240 nan 0.000 0.530 267 Q N 0.354 119.974 119.800 -0.300 0.000 2.347 267 Q HA 0.467 4.806 4.340 -0.001 0.000 0.271 267 Q C 0.104 175.978 176.000 -0.210 0.000 1.064 267 Q CA -0.550 55.123 55.803 -0.218 0.000 0.800 267 Q CB 2.558 31.184 28.738 -0.187 0.000 1.304 267 Q HN 0.205 nan 8.270 nan 0.000 0.438 268 L N 2.551 123.677 121.223 -0.162 0.000 2.168 268 L HA 0.140 4.480 4.340 -0.001 0.000 0.203 268 L C 0.190 176.982 176.870 -0.130 0.000 1.078 268 L CA 1.309 56.062 54.840 -0.145 0.000 0.780 268 L CB 0.451 42.442 42.059 -0.114 0.000 0.939 268 L HN 0.678 nan 8.230 nan 0.000 0.451 269 L N 0.000 121.158 121.223 -0.108 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 269 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 269 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502