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 3lpn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIIALRSSL KLAARIAEEL KTEPVMPDER RFPDGELYLR YDEDLTGHNI DATA SEQUENCE FIIGNTHSDA EVMEMILTLS AIQDYRTKSV NIIAPYYGYA RQHQRYKNGE DATA SEQUENCE PISSQILTEI YSSYSNSIAT VDIHDEKTLS YSKVKFSDLH ANDAIVRYYK DATA SEQUENCE NVDVDYVVSP DDGGLARVAD ISAKLGKKHF FIEKKRIDDR TVEMKVPNVD DATA SEQUENCE VNGKKLLIVD DIISTGGTIA KSSGLLREKG ASKIYVSAVH GLFVNGSENK DATA SEQUENCE ILQNADEIHV TDTVESKFSD ISVYQEVCNY IRDIDA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.448 55.300 0.247 0.000 0.988 1 M CB 0.000 32.744 32.600 0.240 0.000 1.302 2 K N 3.293 123.757 120.400 0.106 0.000 2.376 2 K HA 0.633 4.947 4.320 -0.010 0.000 0.257 2 K C -1.300 175.361 176.600 0.102 0.000 0.939 2 K CA -0.448 55.832 56.287 -0.011 0.000 0.809 2 K CB 2.349 34.759 32.500 -0.150 0.000 1.121 2 K HN 0.744 nan 8.250 nan 0.000 0.425 3 I N 4.849 125.461 120.570 0.070 0.000 2.321 3 I HA 0.365 4.529 4.170 -0.010 0.000 0.291 3 I C 0.379 176.525 176.117 0.049 0.000 0.998 3 I CA -0.681 60.679 61.300 0.100 0.000 1.227 3 I CB 0.882 38.923 38.000 0.068 0.000 1.368 3 I HN 0.408 nan 8.210 nan 0.000 0.466 4 I N 5.384 125.979 120.570 0.041 0.000 2.315 4 I HA 0.352 4.516 4.170 -0.010 0.000 0.291 4 I C 0.462 176.622 176.117 0.070 0.000 1.006 4 I CA -0.403 60.909 61.300 0.020 0.000 1.265 4 I CB 1.673 39.608 38.000 -0.109 0.000 1.387 4 I HN 0.626 nan 8.210 nan 0.000 0.475 5 A N 8.350 131.228 122.820 0.097 0.000 2.273 5 A HA 0.627 4.941 4.320 -0.010 0.000 0.320 5 A C -0.262 177.386 177.584 0.106 0.000 1.358 5 A CA -0.504 51.587 52.037 0.090 0.000 0.910 5 A CB 0.285 19.328 19.000 0.072 0.000 1.159 5 A HN 0.674 nan 8.150 nan 0.000 0.526 6 L N 1.832 123.114 121.223 0.098 0.000 2.456 6 L HA 0.330 4.664 4.340 -0.010 0.000 0.257 6 L C 2.085 178.998 176.870 0.073 0.000 1.162 6 L CA -0.618 54.280 54.840 0.096 0.000 0.808 6 L CB 0.498 42.608 42.059 0.086 0.000 1.136 6 L HN 0.975 nan 8.230 nan 0.000 0.466 7 R N 0.522 121.057 120.500 0.059 0.000 2.103 7 R HA -0.197 4.137 4.340 -0.010 0.000 0.242 7 R C 2.131 178.465 176.300 0.057 0.000 1.142 7 R CA 2.139 58.268 56.100 0.048 0.000 0.960 7 R CB -0.145 30.176 30.300 0.036 0.000 0.858 7 R HN 0.864 nan 8.270 nan 0.000 0.439 8 S N -1.301 114.439 115.700 0.068 0.000 2.481 8 S HA 0.023 4.487 4.470 -0.010 0.000 0.231 8 S C 1.168 175.821 174.600 0.087 0.000 0.996 8 S CA 0.882 59.132 58.200 0.083 0.000 0.942 8 S CB 0.461 63.721 63.200 0.100 0.000 0.768 8 S HN 0.209 nan 8.310 nan 0.000 0.520 9 S N 0.731 116.479 115.700 0.081 0.000 2.741 9 S HA 0.442 4.906 4.470 -0.010 0.000 0.247 9 S C 1.019 175.662 174.600 0.070 0.000 1.050 9 S CA -0.453 57.797 58.200 0.083 0.000 1.025 9 S CB -0.022 63.232 63.200 0.090 0.000 0.897 9 S HN 0.337 nan 8.310 nan 0.000 0.508 10 L N 0.872 122.131 121.223 0.060 0.000 2.043 10 L HA -0.191 4.143 4.340 -0.010 0.000 0.212 10 L C 2.563 179.458 176.870 0.041 0.000 1.075 10 L CA 1.365 56.234 54.840 0.048 0.000 0.752 10 L CB -0.353 41.730 42.059 0.039 0.000 0.891 10 L HN 0.246 nan 8.230 nan 0.000 0.432 11 K N 0.435 120.861 120.400 0.043 0.000 1.984 11 K HA -0.187 4.127 4.320 -0.010 0.000 0.209 11 K C 1.931 178.552 176.600 0.035 0.000 1.046 11 K CA 1.340 57.646 56.287 0.032 0.000 0.934 11 K CB -0.531 31.991 32.500 0.036 0.000 0.717 11 K HN 0.032 nan 8.250 nan 0.000 0.438 12 L N 0.639 121.898 121.223 0.059 0.000 2.017 12 L HA -0.011 4.323 4.340 -0.010 0.000 0.208 12 L C 2.093 179.006 176.870 0.072 0.000 1.073 12 L CA 2.292 57.178 54.840 0.077 0.000 0.745 12 L CB -1.117 41.001 42.059 0.099 0.000 0.894 12 L HN 0.252 nan 8.230 nan 0.000 0.432 13 A N -0.508 122.352 122.820 0.067 0.000 1.940 13 A HA -0.115 4.199 4.320 -0.010 0.000 0.219 13 A C 2.444 180.054 177.584 0.042 0.000 1.176 13 A CA 1.899 53.973 52.037 0.062 0.000 0.631 13 A CB -1.159 17.881 19.000 0.066 0.000 0.814 13 A HN 0.599 nan 8.150 nan 0.000 0.446 14 A N -0.384 122.453 122.820 0.028 0.000 1.898 14 A HA -0.126 4.188 4.320 -0.010 0.000 0.216 14 A C 2.236 179.809 177.584 -0.018 0.000 1.181 14 A CA 1.485 53.526 52.037 0.006 0.000 0.620 14 A CB -0.426 18.574 19.000 0.000 0.000 0.819 14 A HN 0.538 nan 8.150 nan 0.000 0.442 15 R N -0.559 119.921 120.500 -0.033 0.000 2.073 15 R HA -0.058 4.276 4.340 -0.010 0.000 0.234 15 R C 2.002 178.275 176.300 -0.044 0.000 1.134 15 R CA 1.646 57.677 56.100 -0.114 0.000 0.952 15 R CB -0.487 29.711 30.300 -0.170 0.000 0.850 15 R HN 0.577 nan 8.270 nan 0.000 0.433 16 I N 0.423 121.031 120.570 0.064 0.000 2.127 16 I HA -0.306 3.858 4.170 -0.010 0.000 0.241 16 I C 2.609 178.757 176.117 0.051 0.000 1.075 16 I CA 1.443 62.810 61.300 0.111 0.000 1.334 16 I CB -0.452 37.601 38.000 0.089 0.000 1.040 16 I HN 0.222 nan 8.210 nan 0.000 0.405 17 A N 0.375 123.210 122.820 0.025 0.000 1.917 17 A HA -0.268 4.046 4.320 -0.010 0.000 0.219 17 A C 2.195 179.781 177.584 0.004 0.000 1.182 17 A CA 2.039 54.083 52.037 0.011 0.000 0.633 17 A CB -0.705 18.302 19.000 0.012 0.000 0.819 17 A HN 0.500 nan 8.150 nan 0.000 0.448 18 E N -0.958 119.238 120.200 -0.008 0.000 2.072 18 E HA -0.214 4.130 4.350 -0.010 0.000 0.191 18 E C 2.049 178.646 176.600 -0.005 0.000 0.985 18 E CA 1.217 57.606 56.400 -0.019 0.000 0.801 18 E CB -0.126 29.545 29.700 -0.048 0.000 0.750 18 E HN 0.728 nan 8.360 nan 0.000 0.452 19 E N 1.106 121.317 120.200 0.017 0.000 2.153 19 E HA -0.151 4.193 4.350 -0.010 0.000 0.194 19 E C 1.462 178.093 176.600 0.053 0.000 0.988 19 E CA 1.000 57.446 56.400 0.076 0.000 0.811 19 E CB -0.041 29.799 29.700 0.232 0.000 0.746 19 E HN 0.214 nan 8.360 nan 0.000 0.466 20 L N 0.379 121.620 121.223 0.030 0.000 2.653 20 L HA 0.179 4.513 4.340 -0.010 0.000 0.231 20 L C 0.005 176.877 176.870 0.004 0.000 1.153 20 L CA -0.144 54.699 54.840 0.006 0.000 0.933 20 L CB 0.000 42.046 42.059 -0.022 0.000 1.175 20 L HN -0.029 nan 8.230 nan 0.000 0.473 21 K N 0.156 120.559 120.400 0.006 0.000 3.096 21 K HA -0.177 4.137 4.320 -0.010 0.000 0.266 21 K C 0.123 176.724 176.600 0.002 0.000 1.043 21 K CA 0.791 57.080 56.287 0.004 0.000 0.758 21 K CB -2.280 30.224 32.500 0.006 0.000 1.260 21 K HN 0.379 nan 8.250 nan 0.000 0.481 22 T N -0.689 113.865 114.554 0.000 0.000 2.865 22 T HA 0.297 4.641 4.350 -0.010 0.000 0.294 22 T C -1.262 173.436 174.700 -0.005 0.000 1.119 22 T CA -0.725 61.373 62.100 -0.003 0.000 1.007 22 T CB 2.054 70.922 68.868 -0.000 0.000 1.225 22 T HN 0.286 nan 8.240 nan 0.000 0.515 23 E N 2.088 122.281 120.200 -0.011 0.000 2.344 23 E HA 0.287 4.630 4.350 -0.010 0.000 0.270 23 E C -2.290 174.312 176.600 0.002 0.000 1.021 23 E CA -1.871 54.524 56.400 -0.008 0.000 0.887 23 E CB 0.729 30.419 29.700 -0.017 0.000 0.997 23 E HN 0.186 nan 8.360 nan 0.000 0.429 24 P HA 0.081 nan 4.420 nan 0.000 0.274 24 P C -0.925 176.398 177.300 0.037 0.000 1.470 24 P CA -0.294 62.822 63.100 0.026 0.000 1.001 24 P CB 0.614 32.329 31.700 0.025 0.000 1.332 25 V N 5.470 125.410 119.914 0.043 0.000 2.421 25 V HA 0.085 4.199 4.120 -0.010 0.000 0.271 25 V C 0.807 176.985 176.094 0.141 0.000 1.031 25 V CA 0.484 62.828 62.300 0.073 0.000 1.032 25 V CB -0.513 31.342 31.823 0.054 0.000 1.009 25 V HN 0.465 nan 8.190 nan 0.000 0.477 26 M N 8.255 127.927 119.600 0.120 0.000 2.409 26 M HA 0.477 4.951 4.480 -0.010 0.000 0.329 26 M C -2.306 174.039 176.300 0.075 0.000 1.180 26 M CA -1.741 53.629 55.300 0.117 0.000 1.053 26 M CB 1.697 34.327 32.600 0.050 0.000 1.586 26 M HN 0.343 nan 8.290 nan 0.000 0.461 27 P HA 0.141 nan 4.420 nan 0.000 0.276 27 P C -1.272 175.879 177.300 -0.247 0.000 1.244 27 P CA -0.310 62.495 63.100 -0.492 0.000 0.801 27 P CB 0.576 31.857 31.700 -0.700 0.000 1.006 28 D N 1.176 121.431 120.400 -0.242 0.000 2.348 28 D HA 0.175 4.809 4.640 -0.010 0.000 0.253 28 D C 0.057 176.287 176.300 -0.117 0.000 1.161 28 D CA 0.663 54.600 54.000 -0.105 0.000 0.876 28 D CB 0.972 41.762 40.800 -0.017 0.000 1.160 28 D HN 0.439 nan 8.370 nan 0.000 0.459 29 E N 2.431 122.597 120.200 -0.057 0.000 2.308 29 E HA 0.503 4.846 4.350 -0.010 0.000 0.275 29 E C -1.011 175.576 176.600 -0.021 0.000 0.890 29 E CA -0.829 55.541 56.400 -0.050 0.000 0.754 29 E CB 2.014 31.664 29.700 -0.083 0.000 1.207 29 E HN 0.523 nan 8.360 nan 0.000 0.426 30 R N 2.077 122.563 120.500 -0.023 0.000 2.728 30 R HA 0.542 4.876 4.340 -0.010 0.000 0.274 30 R C -1.265 174.950 176.300 -0.142 0.000 1.030 30 R CA -1.173 54.874 56.100 -0.088 0.000 0.876 30 R CB 0.939 31.155 30.300 -0.140 0.000 1.259 30 R HN 0.265 nan 8.270 nan 0.000 0.468 31 R N 1.070 121.491 120.500 -0.133 0.000 2.393 31 R HA 0.379 4.713 4.340 -0.010 0.000 0.310 31 R C -0.605 175.620 176.300 -0.126 0.000 0.968 31 R CA -0.735 55.303 56.100 -0.103 0.000 0.867 31 R CB 0.635 30.924 30.300 -0.017 0.000 1.124 31 R HN 0.380 nan 8.270 nan 0.000 0.450 32 F N 3.162 123.125 119.950 0.022 0.000 2.535 32 F HA 0.099 4.625 4.527 -0.002 0.000 0.332 32 F C -0.706 175.092 175.800 -0.004 0.000 1.208 32 F CA -1.267 56.731 58.000 -0.003 0.000 1.330 32 F CB -0.191 38.812 39.000 0.005 0.000 1.167 32 F HN 0.393 nan 8.300 nan 0.000 0.597 33 P HA -0.197 nan 4.420 nan 0.000 0.216 33 P C 0.673 178.025 177.300 0.087 0.000 1.150 33 P CA 1.726 64.889 63.100 0.104 0.000 0.843 33 P CB -0.076 31.671 31.700 0.078 0.000 0.787 34 D N -2.258 118.204 120.400 0.104 0.000 2.336 34 D HA 0.096 4.730 4.640 -0.010 0.000 0.229 34 D C 1.386 177.734 176.300 0.081 0.000 1.061 34 D CA 0.593 54.634 54.000 0.068 0.000 0.875 34 D CB -0.930 39.893 40.800 0.038 0.000 0.904 34 D HN 0.245 nan 8.370 nan 0.000 0.525 35 G N -0.176 108.688 108.800 0.108 0.000 2.175 35 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.244 35 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.244 35 G C 0.007 174.974 174.900 0.111 0.000 0.982 35 G CA 0.028 45.180 45.100 0.088 0.000 0.641 35 G HN 0.460 nan 8.290 nan 0.000 0.527 36 E N -0.243 120.065 120.200 0.181 0.000 2.390 36 E HA 0.447 4.790 4.350 -0.010 0.000 0.261 36 E C 0.043 176.788 176.600 0.242 0.000 1.076 36 E CA -0.634 55.897 56.400 0.219 0.000 0.905 36 E CB 1.327 31.181 29.700 0.256 0.000 0.984 36 E HN 0.228 nan 8.360 nan 0.000 0.427 37 L N 3.462 124.782 121.223 0.163 0.000 2.305 37 L HA 0.217 4.551 4.340 -0.010 0.000 0.281 37 L C -1.244 175.684 176.870 0.097 0.000 1.085 37 L CA -0.161 54.725 54.840 0.077 0.000 0.813 37 L CB 0.316 42.398 42.059 0.039 0.000 1.157 37 L HN 0.423 nan 8.230 nan 0.000 0.436 38 Y N 5.417 125.595 120.300 -0.204 0.000 2.352 38 Y HA 0.718 5.261 4.550 -0.012 0.000 0.339 38 Y C -1.396 174.401 175.900 -0.172 0.000 0.992 38 Y CA -0.791 57.168 58.100 -0.234 0.000 1.100 38 Y CB 1.212 39.290 38.460 -0.638 0.000 1.192 38 Y HN 0.572 nan 8.280 nan 0.000 0.458 39 L N 6.385 127.126 121.223 -0.805 0.000 2.371 39 L HA 0.690 5.024 4.340 -0.010 0.000 0.262 39 L C -0.979 175.355 176.870 -0.893 0.000 1.006 39 L CA -1.149 53.289 54.840 -0.670 0.000 0.818 39 L CB 2.604 44.444 42.059 -0.366 0.000 1.354 39 L HN 0.617 nan 8.230 nan 0.000 0.415 40 R N 1.232 121.341 120.500 -0.651 0.000 2.535 40 R HA 0.392 4.726 4.340 -0.010 0.000 0.274 40 R C -2.151 173.899 176.300 -0.415 0.000 1.090 40 R CA -0.619 55.240 56.100 -0.403 0.000 0.930 40 R CB 1.807 32.016 30.300 -0.152 0.000 1.223 40 R HN 0.500 nan 8.270 nan 0.000 0.441 41 Y N 3.260 123.574 120.300 0.023 0.000 2.575 41 Y HA 0.135 4.684 4.550 -0.003 0.000 0.326 41 Y C 0.544 176.523 175.900 0.133 0.000 0.979 41 Y CA -0.765 57.376 58.100 0.069 0.000 1.286 41 Y CB 1.347 39.859 38.460 0.087 0.000 1.093 41 Y HN 0.685 nan 8.280 nan 0.000 0.501 42 D N -0.771 119.741 120.400 0.186 0.000 2.317 42 D HA -0.061 4.572 4.640 -0.010 0.000 0.211 42 D C -0.093 176.292 176.300 0.142 0.000 0.966 42 D CA 0.365 54.469 54.000 0.174 0.000 0.876 42 D CB 0.044 40.908 40.800 0.106 0.000 0.927 42 D HN 0.337 nan 8.370 nan 0.000 0.519 43 E N 0.812 121.056 120.200 0.074 0.000 2.392 43 E HA 0.138 4.482 4.350 -0.010 0.000 0.264 43 E C -0.321 176.127 176.600 -0.253 0.000 1.024 43 E CA -0.116 56.254 56.400 -0.050 0.000 0.903 43 E CB 0.403 30.063 29.700 -0.067 0.000 0.963 43 E HN 0.026 nan 8.360 nan 0.000 0.432 44 D N 2.833 123.094 120.400 -0.232 0.000 2.344 44 D HA 0.021 4.655 4.640 -0.010 0.000 0.253 44 D C 0.015 176.040 176.300 -0.458 0.000 1.255 44 D CA 0.127 53.906 54.000 -0.369 0.000 0.894 44 D CB 0.437 41.193 40.800 -0.072 0.000 1.067 44 D HN 0.414 nan 8.370 nan 0.000 0.492 45 L N 2.660 123.359 121.223 -0.872 0.000 2.607 45 L HA 0.111 4.445 4.340 -0.010 0.000 0.228 45 L C 0.892 177.734 176.870 -0.046 0.000 1.123 45 L CA -0.081 54.501 54.840 -0.432 0.000 0.890 45 L CB -0.109 41.665 42.059 -0.475 0.000 1.103 45 L HN 0.241 nan 8.230 nan 0.000 0.468 46 T N 0.947 115.501 114.554 -0.000 0.000 2.908 46 T HA 0.205 4.549 4.350 -0.010 0.000 0.301 46 T C 1.282 176.028 174.700 0.076 0.000 1.019 46 T CA 1.124 63.291 62.100 0.111 0.000 1.152 46 T CB 0.836 69.779 68.868 0.124 0.000 0.966 46 T HN 0.609 nan 8.240 nan 0.000 0.540 47 G N 2.421 111.227 108.800 0.009 0.000 2.184 47 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.264 47 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.264 47 G C -0.055 174.714 174.900 -0.218 0.000 0.975 47 G CA 0.243 45.276 45.100 -0.111 0.000 0.642 47 G HN 0.854 nan 8.290 nan 0.000 0.536 48 H N 0.241 119.291 119.070 -0.034 0.000 2.525 48 H HA 0.539 5.089 4.556 -0.009 0.000 0.340 48 H C 0.299 175.593 175.328 -0.056 0.000 1.168 48 H CA -0.696 55.331 56.048 -0.035 0.000 1.247 48 H CB 0.674 30.411 29.762 -0.041 0.000 1.568 48 H HN 0.106 nan 8.280 nan 0.000 0.536 49 N N 2.196 120.946 118.700 0.082 0.000 2.430 49 N HA 0.077 4.811 4.740 -0.010 0.000 0.265 49 N C -0.608 174.822 175.510 -0.134 0.000 1.100 49 N CA -0.028 52.983 53.050 -0.066 0.000 0.961 49 N CB 0.721 39.203 38.487 -0.009 0.000 1.075 49 N HN 0.339 nan 8.380 nan 0.000 0.478 50 I N 2.933 123.320 120.570 -0.304 0.000 2.392 50 I HA 0.376 4.540 4.170 -0.010 0.000 0.295 50 I C -0.176 175.636 176.117 -0.508 0.000 0.985 50 I CA -0.600 60.551 61.300 -0.249 0.000 1.221 50 I CB 0.257 38.158 38.000 -0.164 0.000 1.366 50 I HN 0.234 nan 8.210 nan 0.000 0.467 51 F N 5.923 125.860 119.950 -0.021 0.000 2.434 51 F HA 0.485 5.005 4.527 -0.011 0.000 0.355 51 F C 0.317 176.110 175.800 -0.013 0.000 1.115 51 F CA -0.448 57.554 58.000 0.003 0.000 1.010 51 F CB 1.162 40.178 39.000 0.027 0.000 1.234 51 F HN 0.183 nan 8.300 nan 0.000 0.439 52 I N 5.240 125.862 120.570 0.087 0.000 2.312 52 I HA 0.314 4.478 4.170 -0.010 0.000 0.291 52 I C -0.338 175.822 176.117 0.071 0.000 1.031 52 I CA -0.240 61.080 61.300 0.034 0.000 1.293 52 I CB 0.742 38.723 38.000 -0.032 0.000 1.403 52 I HN 0.431 nan 8.210 nan 0.000 0.484 53 I N 6.154 126.771 120.570 0.079 0.000 2.355 53 I HA 0.672 4.836 4.170 -0.010 0.000 0.288 53 I C 0.364 176.523 176.117 0.069 0.000 0.999 53 I CA -0.260 61.091 61.300 0.085 0.000 1.163 53 I CB 1.544 39.603 38.000 0.099 0.000 1.316 53 I HN 0.699 nan 8.210 nan 0.000 0.454 54 G N 4.485 113.319 108.800 0.056 0.000 2.655 54 G HA2 0.260 4.214 3.960 -0.010 0.000 0.296 54 G HA3 0.260 4.214 3.960 -0.010 0.000 0.296 54 G C -1.397 173.534 174.900 0.051 0.000 1.485 54 G CA -0.732 44.402 45.100 0.056 0.000 0.869 54 G HN 0.390 nan 8.290 nan 0.000 0.540 55 N N -0.009 118.742 118.700 0.084 0.000 2.381 55 N HA 0.485 5.219 4.740 -0.010 0.000 0.254 55 N C 0.829 176.369 175.510 0.049 0.000 1.264 55 N CA 0.404 53.515 53.050 0.102 0.000 0.942 55 N CB 1.167 39.772 38.487 0.196 0.000 1.190 55 N HN 0.671 nan 8.380 nan 0.000 0.495 56 T N -3.602 110.960 114.554 0.013 0.000 3.533 56 T HA 0.186 4.530 4.350 -0.010 0.000 0.275 56 T C 0.290 175.032 174.700 0.070 0.000 1.000 56 T CA -0.372 61.718 62.100 -0.016 0.000 1.015 56 T CB -0.528 68.231 68.868 -0.181 0.000 1.153 56 T HN 0.727 nan 8.240 nan 0.000 0.504 57 H N 0.527 119.605 119.070 0.013 0.000 2.501 57 H HA 0.431 4.982 4.556 -0.009 0.000 0.281 57 H C 0.939 176.308 175.328 0.068 0.000 0.988 57 H CA 0.726 56.779 56.048 0.008 0.000 1.232 57 H CB 0.259 30.040 29.762 0.031 0.000 1.455 57 H HN 0.385 nan 8.280 nan 0.000 0.501 58 S N 0.180 115.679 115.700 -0.334 0.000 2.617 58 S HA 0.067 4.531 4.470 -0.010 0.000 0.269 58 S C 0.469 175.034 174.600 -0.059 0.000 1.292 58 S CA -0.194 57.833 58.200 -0.289 0.000 1.010 58 S CB 1.310 64.405 63.200 -0.175 0.000 0.944 58 S HN 0.352 nan 8.310 nan 0.000 0.536 59 D N 2.017 122.399 120.400 -0.030 0.000 2.116 59 D HA -0.104 4.530 4.640 -0.010 0.000 0.193 59 D C 2.204 178.514 176.300 0.016 0.000 0.998 59 D CA 2.115 56.124 54.000 0.015 0.000 0.836 59 D CB -0.899 39.908 40.800 0.011 0.000 0.951 59 D HN 0.740 nan 8.370 nan 0.000 0.449 60 A N 0.689 123.514 122.820 0.007 0.000 1.933 60 A HA -0.207 4.107 4.320 -0.010 0.000 0.218 60 A C 2.072 179.672 177.584 0.026 0.000 1.175 60 A CA 1.570 53.617 52.037 0.016 0.000 0.628 60 A CB -0.534 18.474 19.000 0.014 0.000 0.814 60 A HN 0.224 nan 8.150 nan 0.000 0.444 61 E N -0.430 119.788 120.200 0.030 0.000 2.077 61 E HA -0.120 4.224 4.350 -0.010 0.000 0.193 61 E C 1.973 178.605 176.600 0.054 0.000 0.989 61 E CA 1.257 57.684 56.400 0.045 0.000 0.800 61 E CB -0.242 29.494 29.700 0.061 0.000 0.746 61 E HN 0.400 nan 8.360 nan 0.000 0.452 62 V N 1.184 121.140 119.914 0.069 0.000 2.295 62 V HA -0.284 3.830 4.120 -0.010 0.000 0.246 62 V C 2.282 178.425 176.094 0.083 0.000 1.049 62 V CA 1.391 63.755 62.300 0.107 0.000 1.024 62 V CB -0.341 31.536 31.823 0.091 0.000 0.648 62 V HN 0.343 nan 8.190 nan 0.000 0.447 63 M N -0.482 119.146 119.600 0.047 0.000 2.117 63 M HA -0.169 4.304 4.480 -0.010 0.000 0.262 63 M C 2.141 178.460 176.300 0.032 0.000 1.065 63 M CA 1.599 56.918 55.300 0.032 0.000 1.114 63 M CB -1.265 31.349 32.600 0.024 0.000 1.361 63 M HN 0.438 nan 8.290 nan 0.000 0.408 64 E N -0.282 119.939 120.200 0.034 0.000 2.077 64 E HA -0.236 4.108 4.350 -0.010 0.000 0.193 64 E C 1.927 178.554 176.600 0.045 0.000 0.989 64 E CA 1.492 57.913 56.400 0.035 0.000 0.800 64 E CB -0.205 29.517 29.700 0.037 0.000 0.746 64 E HN 0.273 nan 8.360 nan 0.000 0.452 65 M N 0.591 120.215 119.600 0.041 0.000 2.099 65 M HA -0.104 4.370 4.480 -0.010 0.000 0.262 65 M C 1.888 178.217 176.300 0.049 0.000 1.067 65 M CA 1.519 56.830 55.300 0.019 0.000 1.124 65 M CB -0.126 32.439 32.600 -0.059 0.000 1.353 65 M HN 0.056 nan 8.290 nan 0.000 0.410 66 I N -0.437 120.183 120.570 0.082 0.000 2.163 66 I HA -0.308 3.856 4.170 -0.010 0.000 0.243 66 I C 1.913 178.002 176.117 -0.046 0.000 1.085 66 I CA 1.066 62.378 61.300 0.021 0.000 1.347 66 I CB -0.557 37.444 38.000 0.002 0.000 1.044 66 I HN 0.264 nan 8.210 nan 0.000 0.408 67 L N -0.082 121.132 121.223 -0.015 0.000 2.217 67 L HA -0.128 4.206 4.340 -0.010 0.000 0.211 67 L C 2.491 179.372 176.870 0.018 0.000 1.107 67 L CA 1.683 56.511 54.840 -0.020 0.000 0.783 67 L CB -1.096 40.953 42.059 -0.017 0.000 0.919 67 L HN 0.158 nan 8.230 nan 0.000 0.442 68 T N -0.532 114.059 114.554 0.061 0.000 2.777 68 T HA -0.106 4.238 4.350 -0.010 0.000 0.266 68 T C 1.923 176.633 174.700 0.017 0.000 1.040 68 T CA 1.058 63.231 62.100 0.123 0.000 1.141 68 T CB -0.219 68.723 68.868 0.123 0.000 0.868 68 T HN 0.195 nan 8.240 nan 0.000 0.444 69 L N 0.823 122.033 121.223 -0.022 0.000 2.275 69 L HA -0.049 4.285 4.340 -0.010 0.000 0.215 69 L C 2.717 179.543 176.870 -0.074 0.000 1.119 69 L CA 0.820 55.634 54.840 -0.043 0.000 0.790 69 L CB -0.382 41.648 42.059 -0.049 0.000 0.919 69 L HN 0.277 nan 8.230 nan 0.000 0.443 70 S N -0.404 115.238 115.700 -0.096 0.000 2.388 70 S HA -0.007 4.457 4.470 -0.010 0.000 0.223 70 S C 2.164 176.751 174.600 -0.021 0.000 1.034 70 S CA 0.798 58.950 58.200 -0.080 0.000 0.963 70 S CB 0.070 63.210 63.200 -0.100 0.000 0.827 70 S HN 0.380 nan 8.310 nan 0.000 0.481 71 A N 2.415 125.246 122.820 0.018 0.000 1.933 71 A HA 0.004 4.318 4.320 -0.010 0.000 0.218 71 A C 2.064 179.688 177.584 0.067 0.000 1.175 71 A CA 1.554 53.631 52.037 0.067 0.000 0.628 71 A CB -0.979 18.148 19.000 0.213 0.000 0.814 71 A HN 0.822 nan 8.150 nan 0.000 0.444 72 I N -3.150 117.450 120.570 0.050 0.000 3.111 72 I HA -0.121 4.043 4.170 -0.010 0.000 0.272 72 I C 1.631 177.797 176.117 0.081 0.000 1.268 72 I CA 1.017 62.370 61.300 0.088 0.000 1.467 72 I CB -0.568 37.427 38.000 -0.008 0.000 1.087 72 I HN 0.296 nan 8.210 nan 0.000 0.467 73 Q N 1.159 120.972 119.800 0.021 0.000 2.488 73 Q HA -0.153 4.181 4.340 -0.010 0.000 0.211 73 Q C 1.188 177.151 176.000 -0.061 0.000 0.967 73 Q CA 0.946 56.754 55.803 0.009 0.000 0.926 73 Q CB -0.175 28.576 28.738 0.022 0.000 0.992 73 Q HN 0.496 nan 8.270 nan 0.000 0.506 74 D N -0.525 119.767 120.400 -0.180 0.000 2.348 74 D HA -0.088 4.546 4.640 -0.010 0.000 0.216 74 D C -0.691 175.301 176.300 -0.514 0.000 0.970 74 D CA 0.680 54.442 54.000 -0.397 0.000 0.889 74 D CB 0.293 40.727 40.800 -0.610 0.000 0.912 74 D HN 0.090 nan 8.370 nan 0.000 0.524 75 Y N -0.394 119.917 120.300 0.017 0.000 2.468 75 Y HA 0.475 5.018 4.550 -0.012 0.000 0.342 75 Y C 0.410 176.318 175.900 0.012 0.000 1.021 75 Y CA -1.197 56.914 58.100 0.019 0.000 1.079 75 Y CB 1.153 39.625 38.460 0.021 0.000 1.226 75 Y HN -0.411 nan 8.280 nan 0.000 0.460 76 R N 2.311 122.915 120.500 0.174 0.000 2.612 76 R HA 0.148 4.481 4.340 -0.010 0.000 0.273 76 R C -0.226 176.124 176.300 0.083 0.000 1.376 76 R CA -0.212 55.944 56.100 0.094 0.000 1.171 76 R CB -0.764 29.574 30.300 0.064 0.000 1.151 76 R HN 0.818 nan 8.270 nan 0.000 0.560 77 T N -1.835 112.762 114.554 0.072 0.000 2.899 77 T HA 0.271 4.615 4.350 -0.010 0.000 0.284 77 T C 1.288 175.989 174.700 0.002 0.000 1.004 77 T CA -0.782 61.343 62.100 0.040 0.000 1.043 77 T CB 2.019 70.903 68.868 0.027 0.000 1.013 77 T HN 0.262 nan 8.240 nan 0.000 0.518 78 K N 0.701 121.090 120.400 -0.018 0.000 2.031 78 K HA 0.051 4.365 4.320 -0.010 0.000 0.205 78 K C 0.916 177.486 176.600 -0.050 0.000 1.049 78 K CA 1.123 57.389 56.287 -0.035 0.000 0.939 78 K CB -0.089 32.385 32.500 -0.043 0.000 0.717 78 K HN 0.857 nan 8.250 nan 0.000 0.438 79 S N -0.953 114.698 115.700 -0.081 0.000 2.565 79 S HA 0.446 4.910 4.470 -0.010 0.000 0.269 79 S C -0.947 173.555 174.600 -0.163 0.000 1.153 79 S CA -1.131 57.001 58.200 -0.114 0.000 0.835 79 S CB 2.207 65.323 63.200 -0.140 0.000 1.122 79 S HN -0.154 nan 8.310 nan 0.000 0.462 80 V N 2.446 122.274 119.914 -0.144 0.000 2.444 80 V HA 0.581 4.694 4.120 -0.010 0.000 0.294 80 V C -1.042 174.951 176.094 -0.168 0.000 1.022 80 V CA -0.645 61.563 62.300 -0.154 0.000 0.850 80 V CB 1.511 33.297 31.823 -0.063 0.000 0.992 80 V HN 0.924 nan 8.190 nan 0.000 0.426 81 N N 5.366 123.919 118.700 -0.246 0.000 2.504 81 N HA 0.525 5.259 4.740 -0.010 0.000 0.280 81 N C -0.974 174.524 175.510 -0.020 0.000 1.052 81 N CA -0.374 52.582 53.050 -0.157 0.000 0.887 81 N CB 2.749 41.033 38.487 -0.339 0.000 1.323 81 N HN 0.509 nan 8.380 nan 0.000 0.509 82 I N 2.814 123.388 120.570 0.007 0.000 2.371 82 I HA 0.339 4.502 4.170 -0.010 0.000 0.290 82 I C 0.157 176.304 176.117 0.050 0.000 1.028 82 I CA -0.288 61.009 61.300 -0.006 0.000 1.345 82 I CB 0.856 38.800 38.000 -0.093 0.000 1.407 82 I HN 0.289 nan 8.210 nan 0.000 0.501 83 I N 6.519 127.138 120.570 0.081 0.000 2.420 83 I HA 0.388 4.552 4.170 -0.010 0.000 0.282 83 I C -0.024 176.130 176.117 0.062 0.000 1.019 83 I CA -0.431 60.921 61.300 0.085 0.000 1.130 83 I CB 1.598 39.691 38.000 0.155 0.000 1.262 83 I HN 0.576 nan 8.210 nan 0.000 0.454 84 A N 8.154 131.016 122.820 0.070 0.000 2.412 84 A HA 0.574 4.888 4.320 -0.010 0.000 0.334 84 A C -1.952 175.720 177.584 0.147 0.000 1.419 84 A CA -1.508 50.595 52.037 0.110 0.000 0.930 84 A CB 0.208 19.317 19.000 0.183 0.000 1.149 84 A HN 0.421 nan 8.150 nan 0.000 0.515 85 P HA -0.185 nan 4.420 nan 0.000 0.215 85 P C -0.023 177.437 177.300 0.267 0.000 1.157 85 P CA 1.519 64.730 63.100 0.184 0.000 0.874 85 P CB 0.028 31.833 31.700 0.176 0.000 0.790 86 Y N -1.035 119.298 120.300 0.055 0.000 2.328 86 Y HA 0.426 4.969 4.550 -0.012 0.000 0.337 86 Y C -1.005 174.906 175.900 0.018 0.000 0.966 86 Y CA -2.037 55.981 58.100 -0.137 0.000 1.136 86 Y CB 0.377 38.691 38.460 -0.244 0.000 1.170 86 Y HN -0.174 nan 8.280 nan 0.000 0.470 87 Y N 5.692 125.606 120.300 -0.644 0.000 2.404 87 Y HA 0.510 5.055 4.550 -0.009 0.000 0.344 87 Y C 0.694 176.225 175.900 -0.615 0.000 0.970 87 Y CA -0.612 57.254 58.100 -0.390 0.000 1.180 87 Y CB 0.578 38.999 38.460 -0.064 0.000 1.138 87 Y HN 0.848 nan 8.280 nan 0.000 0.510 88 G N 3.395 111.862 108.800 -0.556 0.000 2.544 88 G HA2 0.087 4.041 3.960 -0.010 0.000 0.242 88 G HA3 0.087 4.041 3.960 -0.010 0.000 0.242 88 G C -0.649 174.211 174.900 -0.067 0.000 1.247 88 G CA 0.025 44.942 45.100 -0.305 0.000 0.840 88 G HN 0.942 nan 8.290 nan 0.000 0.578 89 Y N -1.254 119.016 120.300 -0.050 0.000 4.907 89 Y HA -0.329 4.214 4.550 -0.012 0.000 0.246 89 Y C 2.312 178.295 175.900 0.138 0.000 0.968 89 Y CA 0.935 59.058 58.100 0.038 0.000 1.961 89 Y CB -1.638 36.830 38.460 0.013 0.000 1.487 89 Y HN 0.729 nan 8.280 nan 0.000 0.575 90 A N 0.174 123.136 122.820 0.237 0.000 2.070 90 A HA -0.170 4.144 4.320 -0.010 0.000 0.220 90 A C 2.201 180.041 177.584 0.427 0.000 1.159 90 A CA 1.647 53.895 52.037 0.352 0.000 0.656 90 A CB -0.362 18.818 19.000 0.302 0.000 0.800 90 A HN 0.532 nan 8.150 nan 0.000 0.453 91 R N -1.145 119.517 120.500 0.270 0.000 2.189 91 R HA -0.035 4.299 4.340 -0.010 0.000 0.218 91 R C 0.747 177.191 176.300 0.240 0.000 1.074 91 R CA 0.961 57.203 56.100 0.236 0.000 0.991 91 R CB -0.021 30.259 30.300 -0.033 0.000 0.883 91 R HN 0.516 nan 8.270 nan 0.000 0.457 92 Q N 0.694 120.653 119.800 0.264 0.000 2.834 92 Q HA 0.021 4.355 4.340 -0.010 0.000 0.271 92 Q C -0.321 175.854 176.000 0.292 0.000 1.196 92 Q CA -0.131 55.837 55.803 0.274 0.000 1.063 92 Q CB 0.129 29.027 28.738 0.266 0.000 1.265 92 Q HN 0.390 nan 8.270 nan 0.000 0.526 93 H N -0.186 119.102 119.070 0.364 0.000 2.594 93 H HA 0.320 4.869 4.556 -0.011 0.000 0.279 93 H C -0.262 175.212 175.328 0.243 0.000 1.042 93 H CA -0.138 56.113 56.048 0.338 0.000 1.177 93 H CB 0.292 30.235 29.762 0.302 0.000 1.524 93 H HN 0.450 nan 8.280 nan 0.000 0.537 94 Q N -0.400 119.326 119.800 -0.123 0.000 2.648 94 Q HA 0.441 4.775 4.340 -0.010 0.000 0.300 94 Q C -1.146 174.646 176.000 -0.346 0.000 0.954 94 Q CA -1.337 54.330 55.803 -0.226 0.000 0.757 94 Q CB 1.533 30.039 28.738 -0.386 0.000 1.482 94 Q HN 0.139 nan 8.270 nan 0.000 0.437 95 R N 0.758 121.102 120.500 -0.259 0.000 2.234 95 R HA 0.233 4.567 4.340 -0.010 0.000 0.324 95 R C -0.440 175.699 176.300 -0.268 0.000 1.054 95 R CA -0.091 55.912 56.100 -0.163 0.000 0.912 95 R CB 0.301 30.560 30.300 -0.068 0.000 1.030 95 R HN 0.627 nan 8.270 nan 0.000 0.455 96 Y N 1.326 121.617 120.300 -0.015 0.000 2.510 96 Y HA 0.145 4.689 4.550 -0.010 0.000 0.273 96 Y C 0.376 176.275 175.900 -0.002 0.000 1.119 96 Y CA 0.444 58.537 58.100 -0.011 0.000 1.286 96 Y CB 0.571 39.019 38.460 -0.019 0.000 1.061 96 Y HN 0.213 nan 8.280 nan 0.000 0.542 97 K N 0.800 121.274 120.400 0.124 0.000 2.512 97 K HA 0.198 4.512 4.320 -0.010 0.000 0.263 97 K C -1.028 175.595 176.600 0.039 0.000 0.966 97 K CA -1.188 55.142 56.287 0.071 0.000 0.851 97 K CB 1.446 33.988 32.500 0.070 0.000 1.395 97 K HN -0.059 nan 8.250 nan 0.000 0.440 98 N N 0.379 119.094 118.700 0.025 0.000 2.412 98 N HA -0.024 4.710 4.740 -0.010 0.000 0.254 98 N C 0.669 176.187 175.510 0.014 0.000 1.232 98 N CA 1.287 54.345 53.050 0.013 0.000 0.880 98 N CB 0.673 39.166 38.487 0.009 0.000 1.076 98 N HN 0.830 nan 8.380 nan 0.000 0.458 99 G N 0.802 109.606 108.800 0.007 0.000 2.143 99 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.249 99 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.249 99 G C -0.246 174.661 174.900 0.011 0.000 0.981 99 G CA 0.282 45.385 45.100 0.005 0.000 0.665 99 G HN 0.747 nan 8.290 nan 0.000 0.528 100 E N 1.303 121.515 120.200 0.020 0.000 2.319 100 E HA 0.418 4.762 4.350 -0.010 0.000 0.268 100 E C -1.999 174.610 176.600 0.015 0.000 1.050 100 E CA -1.636 54.784 56.400 0.034 0.000 0.878 100 E CB 1.235 30.979 29.700 0.073 0.000 1.066 100 E HN 0.233 nan 8.360 nan 0.000 0.406 101 P HA 0.130 nan 4.420 nan 0.000 0.274 101 P C -0.410 176.890 177.300 -0.001 0.000 1.231 101 P CA 0.028 63.121 63.100 -0.011 0.000 0.790 101 P CB 0.656 32.344 31.700 -0.020 0.000 0.951 102 I N 1.867 122.411 120.570 -0.045 0.000 2.257 102 I HA 0.032 4.196 4.170 -0.010 0.000 0.290 102 I C 1.407 177.495 176.117 -0.047 0.000 1.137 102 I CA -0.074 61.200 61.300 -0.043 0.000 1.255 102 I CB -0.238 37.678 38.000 -0.141 0.000 1.485 102 I HN 0.259 nan 8.210 nan 0.000 0.534 103 S N 2.453 118.168 115.700 0.024 0.000 2.370 103 S HA -0.209 4.255 4.470 -0.010 0.000 0.226 103 S C 2.204 176.802 174.600 -0.004 0.000 1.033 103 S CA 1.954 60.133 58.200 -0.035 0.000 1.011 103 S CB -0.150 63.075 63.200 0.041 0.000 0.852 103 S HN 0.822 nan 8.310 nan 0.000 0.457 104 S N 1.254 117.056 115.700 0.171 0.000 2.423 104 S HA -0.143 4.320 4.470 -0.010 0.000 0.231 104 S C 1.896 176.637 174.600 0.236 0.000 1.014 104 S CA 1.068 59.448 58.200 0.299 0.000 0.965 104 S CB -0.373 63.124 63.200 0.495 0.000 0.785 104 S HN 0.592 nan 8.310 nan 0.000 0.495 105 Q N 0.724 120.479 119.800 -0.075 0.000 1.994 105 Q HA 0.004 4.338 4.340 -0.010 0.000 0.198 105 Q C 2.223 178.110 176.000 -0.189 0.000 0.976 105 Q CA 1.541 57.077 55.803 -0.444 0.000 0.828 105 Q CB -0.290 27.859 28.738 -0.981 0.000 0.894 105 Q HN 0.685 nan 8.270 nan 0.000 0.432 106 I N 0.469 120.929 120.570 -0.183 0.000 2.286 106 I HA -0.283 3.881 4.170 -0.010 0.000 0.248 106 I C 1.963 177.971 176.117 -0.181 0.000 1.115 106 I CA 0.915 62.119 61.300 -0.160 0.000 1.392 106 I CB 0.075 37.980 38.000 -0.158 0.000 1.065 106 I HN 0.308 nan 8.210 nan 0.000 0.418 107 L N -0.193 120.906 121.223 -0.207 0.000 2.093 107 L HA -0.184 4.150 4.340 -0.010 0.000 0.208 107 L C 2.451 179.099 176.870 -0.371 0.000 1.085 107 L CA 1.547 56.162 54.840 -0.375 0.000 0.755 107 L CB -0.838 41.022 42.059 -0.332 0.000 0.904 107 L HN 0.212 nan 8.230 nan 0.000 0.435 108 T N -0.837 113.733 114.554 0.027 0.000 2.777 108 T HA -0.164 4.180 4.350 -0.010 0.000 0.266 108 T C 1.712 176.470 174.700 0.097 0.000 1.040 108 T CA 1.173 63.419 62.100 0.243 0.000 1.141 108 T CB -0.119 69.029 68.868 0.467 0.000 0.868 108 T HN 0.372 nan 8.240 nan 0.000 0.444 109 E N 0.602 120.817 120.200 0.025 0.000 2.085 109 E HA -0.099 4.245 4.350 -0.010 0.000 0.194 109 E C 2.124 178.706 176.600 -0.029 0.000 0.994 109 E CA 1.012 57.412 56.400 -0.001 0.000 0.801 109 E CB -0.301 29.378 29.700 -0.034 0.000 0.743 109 E HN 0.483 nan 8.360 nan 0.000 0.453 110 I N 0.224 120.731 120.570 -0.104 0.000 2.142 110 I HA -0.286 3.878 4.170 -0.010 0.000 0.240 110 I C 2.091 178.267 176.117 0.100 0.000 1.078 110 I CA 1.117 62.386 61.300 -0.052 0.000 1.343 110 I CB -0.312 37.562 38.000 -0.210 0.000 1.046 110 I HN 0.107 nan 8.210 nan 0.000 0.405 111 Y N 0.166 120.534 120.300 0.113 0.000 2.181 111 Y HA -0.242 4.301 4.550 -0.012 0.000 0.288 111 Y C 3.011 178.950 175.900 0.065 0.000 1.146 111 Y CA 1.306 59.465 58.100 0.098 0.000 1.164 111 Y CB -1.295 37.197 38.460 0.053 0.000 0.982 111 Y HN 0.139 nan 8.280 nan 0.000 0.515 112 S N -0.712 115.083 115.700 0.159 0.000 2.399 112 S HA -0.174 4.290 4.470 -0.010 0.000 0.231 112 S C 2.228 176.829 174.600 0.002 0.000 1.022 112 S CA 1.487 59.723 58.200 0.059 0.000 0.983 112 S CB -0.461 62.765 63.200 0.044 0.000 0.803 112 S HN 0.442 nan 8.310 nan 0.000 0.480 113 S N -0.223 115.447 115.700 -0.050 0.000 2.419 113 S HA 0.009 4.473 4.470 -0.010 0.000 0.233 113 S C 0.625 174.960 174.600 -0.442 0.000 1.016 113 S CA 0.944 58.972 58.200 -0.287 0.000 0.974 113 S CB -0.294 62.637 63.200 -0.449 0.000 0.786 113 S HN 0.757 nan 8.310 nan 0.000 0.492 114 Y N 1.212 121.529 120.300 0.029 0.000 2.612 114 Y HA 0.356 4.902 4.550 -0.007 0.000 0.250 114 Y C 0.862 176.769 175.900 0.012 0.000 1.175 114 Y CA -0.594 57.520 58.100 0.023 0.000 1.205 114 Y CB 0.298 38.782 38.460 0.040 0.000 1.201 114 Y HN 0.174 nan 8.280 nan 0.000 0.532 115 S N -1.763 113.992 115.700 0.092 0.000 2.661 115 S HA 0.403 4.867 4.470 -0.010 0.000 0.285 115 S C 0.136 174.735 174.600 -0.001 0.000 1.138 115 S CA -0.881 57.342 58.200 0.038 0.000 0.855 115 S CB 1.647 64.867 63.200 0.033 0.000 1.136 115 S HN 0.114 nan 8.310 nan 0.000 0.484 116 N N 0.554 119.241 118.700 -0.022 0.000 2.356 116 N HA 0.195 4.929 4.740 -0.010 0.000 0.178 116 N C 0.033 175.539 175.510 -0.007 0.000 1.075 116 N CA 0.770 53.806 53.050 -0.024 0.000 0.889 116 N CB 0.616 39.075 38.487 -0.045 0.000 0.999 116 N HN 0.871 nan 8.380 nan 0.000 0.464 117 S N -0.385 115.313 115.700 -0.003 0.000 2.567 117 S HA 0.630 5.094 4.470 -0.010 0.000 0.270 117 S C -1.264 173.338 174.600 0.003 0.000 1.152 117 S CA -0.888 57.332 58.200 0.034 0.000 0.835 117 S CB 1.492 64.751 63.200 0.099 0.000 1.115 117 S HN -0.009 nan 8.310 nan 0.000 0.459 118 I N 0.890 121.434 120.570 -0.044 0.000 2.647 118 I HA 0.833 4.997 4.170 -0.010 0.000 0.295 118 I C -0.258 175.808 176.117 -0.085 0.000 1.078 118 I CA -0.974 60.193 61.300 -0.222 0.000 1.048 118 I CB 2.155 39.708 38.000 -0.746 0.000 1.239 118 I HN 1.063 nan 8.210 nan 0.000 0.421 119 A N 2.960 125.733 122.820 -0.079 0.000 2.539 119 A HA 0.902 5.216 4.320 -0.010 0.000 0.296 119 A C -0.827 176.751 177.584 -0.010 0.000 1.073 119 A CA -0.553 51.428 52.037 -0.095 0.000 0.700 119 A CB 2.309 20.934 19.000 -0.626 0.000 1.296 119 A HN 0.627 nan 8.150 nan 0.000 0.405 120 T N -0.503 114.053 114.554 0.005 0.000 2.816 120 T HA 0.584 4.928 4.350 -0.010 0.000 0.299 120 T C -1.653 173.024 174.700 -0.038 0.000 1.230 120 T CA -0.265 61.853 62.100 0.031 0.000 1.007 120 T CB 1.445 70.365 68.868 0.087 0.000 1.289 120 T HN 0.966 nan 8.240 nan 0.000 0.508 121 V N 3.537 123.495 119.914 0.074 0.000 2.347 121 V HA 0.377 4.490 4.120 -0.010 0.000 0.280 121 V C -0.493 175.714 176.094 0.188 0.000 1.021 121 V CA -0.489 61.853 62.300 0.070 0.000 0.847 121 V CB 1.128 33.027 31.823 0.126 0.000 0.990 121 V HN 1.083 nan 8.190 nan 0.000 0.444 122 D N 3.063 123.491 120.400 0.047 0.000 2.927 122 D HA -0.190 4.443 4.640 -0.010 0.000 0.236 122 D C 0.016 176.464 176.300 0.246 0.000 1.163 122 D CA 0.627 54.719 54.000 0.154 0.000 0.801 122 D CB -0.062 40.829 40.800 0.151 0.000 0.975 122 D HN 0.561 nan 8.370 nan 0.000 0.413 123 I N 0.644 121.253 120.570 0.066 0.000 2.813 123 I HA -0.099 4.064 4.170 -0.010 0.000 0.287 123 I C 1.036 177.211 176.117 0.098 0.000 1.196 123 I CA -0.039 61.290 61.300 0.048 0.000 1.421 123 I CB 0.510 38.410 38.000 -0.166 0.000 1.365 123 I HN 0.157 nan 8.210 nan 0.000 0.591 124 H N 7.217 126.334 119.070 0.079 0.000 3.067 124 H HA 0.137 4.687 4.556 -0.010 0.000 0.265 124 H C -0.767 174.558 175.328 -0.007 0.000 1.234 124 H CA 0.216 56.309 56.048 0.075 0.000 1.452 124 H CB -0.228 29.612 29.762 0.131 0.000 1.527 124 H HN 0.556 nan 8.280 nan 0.000 0.486 125 D N 3.886 124.094 120.400 -0.320 0.000 5.896 125 D HA -0.169 4.465 4.640 -0.010 0.000 0.234 125 D C 0.250 176.366 176.300 -0.307 0.000 1.700 125 D CA 0.426 54.209 54.000 -0.362 0.000 1.455 125 D CB -0.054 40.422 40.800 -0.540 0.000 0.624 125 D HN 0.856 nan 8.370 nan 0.000 0.340 126 E N 2.208 122.241 120.200 -0.278 0.000 2.516 126 E HA -0.183 4.161 4.350 -0.010 0.000 0.199 126 E C 1.676 178.083 176.600 -0.322 0.000 1.069 126 E CA 0.489 56.715 56.400 -0.290 0.000 0.876 126 E CB 0.217 29.782 29.700 -0.226 0.000 0.843 126 E HN 0.288 nan 8.360 nan 0.000 0.530 127 K N 1.011 121.204 120.400 -0.344 0.000 2.074 127 K HA -0.165 4.148 4.320 -0.010 0.000 0.209 127 K C 1.822 178.117 176.600 -0.509 0.000 1.048 127 K CA 1.801 57.864 56.287 -0.373 0.000 0.926 127 K CB -0.631 31.665 32.500 -0.341 0.000 0.713 127 K HN -0.063 nan 8.250 nan 0.000 0.444 128 T N 1.513 115.843 114.554 -0.372 0.000 2.881 128 T HA -0.051 4.293 4.350 -0.010 0.000 0.270 128 T C 1.544 176.106 174.700 -0.230 0.000 1.068 128 T CA 1.273 63.236 62.100 -0.228 0.000 1.131 128 T CB -0.192 68.763 68.868 0.145 0.000 0.871 128 T HN 0.173 nan 8.240 nan 0.000 0.479 129 L N 0.742 121.716 121.223 -0.416 0.000 2.127 129 L HA -0.096 4.238 4.340 -0.010 0.000 0.211 129 L C 2.573 179.386 176.870 -0.095 0.000 1.089 129 L CA 0.979 55.583 54.840 -0.393 0.000 0.757 129 L CB -0.684 41.100 42.059 -0.459 0.000 0.899 129 L HN 0.194 nan 8.230 nan 0.000 0.434 130 S N -1.436 114.131 115.700 -0.221 0.000 2.555 130 S HA -0.067 4.397 4.470 -0.010 0.000 0.230 130 S C 1.431 176.031 174.600 0.001 0.000 0.978 130 S CA 0.439 58.556 58.200 -0.139 0.000 0.934 130 S CB -0.191 62.883 63.200 -0.211 0.000 0.766 130 S HN 0.349 nan 8.310 nan 0.000 0.533 131 Y N 1.457 121.823 120.300 0.110 0.000 2.511 131 Y HA 0.321 4.865 4.550 -0.010 0.000 0.279 131 Y C 1.362 177.341 175.900 0.131 0.000 1.157 131 Y CA -0.930 57.241 58.100 0.119 0.000 1.300 131 Y CB -0.429 38.119 38.460 0.146 0.000 1.052 131 Y HN 0.111 nan 8.280 nan 0.000 0.529 132 S N 0.279 116.160 115.700 0.302 0.000 2.480 132 S HA 0.228 4.692 4.470 -0.010 0.000 0.286 132 S C 0.976 175.658 174.600 0.138 0.000 1.180 132 S CA -0.674 57.658 58.200 0.220 0.000 1.075 132 S CB 0.950 64.306 63.200 0.259 0.000 0.996 132 S HN 0.322 nan 8.310 nan 0.000 0.487 133 K N 2.494 122.947 120.400 0.088 0.000 2.097 133 K HA -0.002 4.311 4.320 -0.010 0.000 0.205 133 K C 1.001 177.630 176.600 0.048 0.000 1.050 133 K CA 1.182 57.501 56.287 0.054 0.000 0.938 133 K CB -0.444 32.070 32.500 0.023 0.000 0.718 133 K HN 0.647 nan 8.250 nan 0.000 0.442 134 V N 0.048 119.989 119.914 0.044 0.000 3.170 134 V HA 0.199 4.313 4.120 -0.010 0.000 0.309 134 V C 0.114 176.253 176.094 0.075 0.000 1.071 134 V CA -1.266 61.059 62.300 0.041 0.000 1.063 134 V CB 1.080 32.914 31.823 0.018 0.000 1.123 134 V HN 0.069 nan 8.190 nan 0.000 0.464 135 K N 1.633 122.082 120.400 0.081 0.000 2.447 135 K HA 0.153 4.467 4.320 -0.010 0.000 0.281 135 K C -0.961 175.749 176.600 0.183 0.000 1.031 135 K CA 0.031 56.390 56.287 0.121 0.000 1.019 135 K CB 0.054 32.621 32.500 0.110 0.000 0.918 135 K HN 0.796 nan 8.250 nan 0.000 0.476 136 F N 4.049 123.999 119.950 -0.000 0.000 2.430 136 F HA 0.217 4.738 4.527 -0.010 0.000 0.362 136 F C -0.722 175.026 175.800 -0.086 0.000 1.103 136 F CA -0.954 57.016 58.000 -0.050 0.000 1.045 136 F CB 1.171 40.125 39.000 -0.077 0.000 1.276 136 F HN 0.443 nan 8.300 nan 0.000 0.444 137 S N 3.816 119.685 115.700 0.281 0.000 2.525 137 S HA 0.103 4.567 4.470 -0.010 0.000 0.278 137 S C -0.696 173.814 174.600 -0.150 0.000 1.234 137 S CA -0.478 57.732 58.200 0.016 0.000 1.058 137 S CB 1.275 64.480 63.200 0.008 0.000 0.983 137 S HN 0.584 nan 8.310 nan 0.000 0.495 138 D N 3.146 123.392 120.400 -0.256 0.000 2.473 138 D HA 0.334 4.968 4.640 -0.010 0.000 0.226 138 D C -0.203 175.761 176.300 -0.560 0.000 1.089 138 D CA -0.341 53.431 54.000 -0.381 0.000 0.883 138 D CB 0.130 40.715 40.800 -0.358 0.000 1.029 138 D HN 0.344 nan 8.370 nan 0.000 0.517 139 L N 2.903 123.844 121.223 -0.469 0.000 2.466 139 L HA 0.367 4.701 4.340 -0.010 0.000 0.257 139 L C 0.444 176.964 176.870 -0.584 0.000 1.189 139 L CA -0.494 54.083 54.840 -0.438 0.000 0.813 139 L CB 0.664 42.570 42.059 -0.254 0.000 1.118 139 L HN 0.370 nan 8.230 nan 0.000 0.471 140 H N 0.102 119.149 119.070 -0.039 0.000 2.679 140 H HA 0.279 4.829 4.556 -0.010 0.000 0.360 140 H C -0.020 175.288 175.328 -0.034 0.000 1.105 140 H CA -0.661 55.364 56.048 -0.037 0.000 1.196 140 H CB 2.135 31.872 29.762 -0.042 0.000 1.636 140 H HN 0.673 nan 8.280 nan 0.000 0.531 141 A N 2.736 125.608 122.820 0.086 0.000 2.238 141 A HA -0.068 4.246 4.320 -0.010 0.000 0.208 141 A C 1.454 179.058 177.584 0.033 0.000 1.177 141 A CA 0.127 52.183 52.037 0.031 0.000 0.804 141 A CB -0.284 18.709 19.000 -0.012 0.000 0.823 141 A HN 0.572 nan 8.150 nan 0.000 0.482 142 N N 1.512 120.237 118.700 0.043 0.000 2.037 142 N HA -0.178 4.556 4.740 -0.010 0.000 0.196 142 N C 0.936 176.458 175.510 0.021 0.000 1.034 142 N CA 1.947 55.004 53.050 0.011 0.000 0.861 142 N CB -0.333 38.138 38.487 -0.026 0.000 1.039 142 N HN 0.443 nan 8.380 nan 0.000 0.427 143 D N 0.125 120.536 120.400 0.019 0.000 2.144 143 D HA -0.006 4.628 4.640 -0.010 0.000 0.200 143 D C 1.790 178.105 176.300 0.025 0.000 0.978 143 D CA 1.078 55.086 54.000 0.015 0.000 0.833 143 D CB -0.392 40.409 40.800 0.001 0.000 0.961 143 D HN 0.288 nan 8.370 nan 0.000 0.470 144 A N 0.629 123.464 122.820 0.025 0.000 1.898 144 A HA -0.116 4.198 4.320 -0.010 0.000 0.216 144 A C 2.339 179.972 177.584 0.082 0.000 1.181 144 A CA 0.814 52.874 52.037 0.038 0.000 0.620 144 A CB -0.645 18.370 19.000 0.026 0.000 0.819 144 A HN 0.181 nan 8.150 nan 0.000 0.442 145 I N -0.510 120.115 120.570 0.092 0.000 2.252 145 I HA -0.198 3.966 4.170 -0.010 0.000 0.245 145 I C 2.334 178.597 176.117 0.243 0.000 1.102 145 I CA 0.958 62.363 61.300 0.174 0.000 1.385 145 I CB -0.303 37.781 38.000 0.141 0.000 1.064 145 I HN 0.143 nan 8.210 nan 0.000 0.414 146 V N 0.813 120.811 119.914 0.139 0.000 2.287 146 V HA -0.327 3.787 4.120 -0.010 0.000 0.248 146 V C 2.622 178.778 176.094 0.104 0.000 1.053 146 V CA 2.124 64.494 62.300 0.116 0.000 1.027 146 V CB -0.761 31.093 31.823 0.052 0.000 0.646 146 V HN 0.397 nan 8.190 nan 0.000 0.447 147 R N -1.314 119.231 120.500 0.076 0.000 2.120 147 R HA -0.209 4.125 4.340 -0.010 0.000 0.234 147 R C 2.268 178.577 176.300 0.015 0.000 1.123 147 R CA 1.770 57.892 56.100 0.037 0.000 0.975 147 R CB -0.417 29.902 30.300 0.032 0.000 0.866 147 R HN 0.653 nan 8.270 nan 0.000 0.446 148 Y N -0.955 119.293 120.300 -0.087 0.000 2.220 148 Y HA -0.168 4.376 4.550 -0.010 0.000 0.291 148 Y C 0.998 176.702 175.900 -0.327 0.000 1.129 148 Y CA 1.538 59.491 58.100 -0.246 0.000 1.161 148 Y CB 0.028 38.271 38.460 -0.362 0.000 0.997 148 Y HN 0.065 nan 8.280 nan 0.000 0.522 149 Y N 1.085 121.400 120.300 0.027 0.000 2.490 149 Y HA 0.033 4.577 4.550 -0.010 0.000 0.281 149 Y C 2.072 177.907 175.900 -0.108 0.000 1.174 149 Y CA 0.523 58.584 58.100 -0.065 0.000 1.295 149 Y CB -0.221 38.243 38.460 0.006 0.000 1.062 149 Y HN 0.197 nan 8.280 nan 0.000 0.522 150 K N -0.628 119.781 120.400 0.016 0.000 2.283 150 K HA -0.103 4.211 4.320 -0.010 0.000 0.202 150 K C 0.595 177.155 176.600 -0.067 0.000 1.048 150 K CA 1.497 57.775 56.287 -0.015 0.000 0.948 150 K CB -0.098 32.391 32.500 -0.019 0.000 0.742 150 K HN 0.113 nan 8.250 nan 0.000 0.458 151 N N 1.275 119.885 118.700 -0.151 0.000 2.279 151 N HA 0.109 4.843 4.740 -0.010 0.000 0.226 151 N C -1.108 174.280 175.510 -0.203 0.000 1.126 151 N CA 0.048 52.988 53.050 -0.183 0.000 0.846 151 N CB 1.005 39.347 38.487 -0.243 0.000 1.050 151 N HN -0.025 nan 8.380 nan 0.000 0.502 152 V N 0.280 120.107 119.914 -0.145 0.000 2.735 152 V HA 0.175 4.289 4.120 -0.010 0.000 0.310 152 V C -0.185 175.896 176.094 -0.022 0.000 1.061 152 V CA -1.113 61.114 62.300 -0.120 0.000 0.913 152 V CB 2.657 34.377 31.823 -0.170 0.000 1.005 152 V HN -0.050 nan 8.190 nan 0.000 0.428 153 D N 3.044 123.458 120.400 0.025 0.000 2.344 153 D HA 0.346 4.980 4.640 -0.010 0.000 0.253 153 D C -0.713 175.663 176.300 0.127 0.000 1.255 153 D CA 0.451 54.495 54.000 0.072 0.000 0.894 153 D CB 0.878 41.736 40.800 0.096 0.000 1.067 153 D HN 0.249 nan 8.370 nan 0.000 0.492 154 V N 4.590 124.555 119.914 0.084 0.000 2.656 154 V HA 0.241 4.355 4.120 -0.010 0.000 0.307 154 V C 0.543 176.663 176.094 0.044 0.000 1.051 154 V CA -0.703 61.657 62.300 0.099 0.000 0.893 154 V CB 2.151 34.001 31.823 0.045 0.000 0.999 154 V HN 0.455 nan 8.190 nan 0.000 0.426 155 D N 1.631 122.067 120.400 0.060 0.000 2.490 155 D HA 0.135 4.768 4.640 -0.010 0.000 0.244 155 D C -0.454 175.680 176.300 -0.278 0.000 0.979 155 D CA 1.370 55.319 54.000 -0.085 0.000 0.924 155 D CB 0.593 41.401 40.800 0.015 0.000 1.075 155 D HN 0.512 nan 8.370 nan 0.000 0.488 156 Y N 0.035 120.397 120.300 0.103 0.000 2.512 156 Y HA 0.395 4.938 4.550 -0.010 0.000 0.348 156 Y C -0.164 175.738 175.900 0.002 0.000 0.990 156 Y CA -1.023 57.136 58.100 0.099 0.000 1.033 156 Y CB 2.154 40.747 38.460 0.222 0.000 1.259 156 Y HN -0.390 nan 8.280 nan 0.000 0.461 157 V N 3.508 123.501 119.914 0.131 0.000 2.539 157 V HA 0.643 4.757 4.120 -0.010 0.000 0.292 157 V C -0.570 175.458 176.094 -0.110 0.000 1.045 157 V CA -0.803 61.491 62.300 -0.010 0.000 0.945 157 V CB 1.465 33.271 31.823 -0.029 0.000 0.993 157 V HN 0.520 nan 8.190 nan 0.000 0.464 158 V N 2.579 122.363 119.914 -0.217 0.000 2.638 158 V HA 0.467 4.581 4.120 -0.010 0.000 0.306 158 V C -0.103 175.882 176.094 -0.182 0.000 1.052 158 V CA -0.447 61.614 62.300 -0.399 0.000 0.885 158 V CB 2.120 33.580 31.823 -0.605 0.000 0.999 158 V HN 0.871 nan 8.190 nan 0.000 0.424 159 S N 4.656 120.303 115.700 -0.088 0.000 2.525 159 S HA 0.488 4.952 4.470 -0.010 0.000 0.278 159 S C -1.686 172.937 174.600 0.039 0.000 1.234 159 S CA -1.468 56.730 58.200 -0.003 0.000 1.058 159 S CB 1.694 64.917 63.200 0.038 0.000 0.983 159 S HN 0.602 nan 8.310 nan 0.000 0.495 160 P HA 0.098 nan 4.420 nan 0.000 0.225 160 P C -0.535 176.816 177.300 0.086 0.000 1.156 160 P CA 0.846 63.973 63.100 0.045 0.000 0.787 160 P CB -0.040 31.672 31.700 0.021 0.000 0.802 161 D N -2.350 118.102 120.400 0.088 0.000 2.652 161 D HA 0.137 4.771 4.640 -0.010 0.000 0.285 161 D C -0.534 175.785 176.300 0.033 0.000 1.173 161 D CA -0.738 53.319 54.000 0.096 0.000 0.981 161 D CB -0.366 40.464 40.800 0.049 0.000 1.440 161 D HN -0.240 nan 8.370 nan 0.000 0.485 162 D N -1.738 118.625 120.400 -0.062 0.000 2.434 162 D HA 0.262 4.896 4.640 -0.010 0.000 0.232 162 D C 1.071 177.139 176.300 -0.386 0.000 1.166 162 D CA -0.289 53.416 54.000 -0.490 0.000 0.830 162 D CB -0.002 40.562 40.800 -0.393 0.000 0.960 162 D HN 0.514 nan 8.370 nan 0.000 0.497 163 G N -0.633 108.040 108.800 -0.213 0.000 2.739 163 G HA2 0.176 4.129 3.960 -0.010 0.000 0.200 163 G HA3 0.176 4.129 3.960 -0.010 0.000 0.200 163 G C 1.197 176.012 174.900 -0.141 0.000 1.069 163 G CA -0.203 44.805 45.100 -0.153 0.000 0.768 163 G HN 0.336 nan 8.290 nan 0.000 0.565 164 G N 0.929 109.660 108.800 -0.114 0.000 3.530 164 G HA2 0.360 4.314 3.960 -0.010 0.000 0.269 164 G HA3 0.360 4.314 3.960 -0.010 0.000 0.269 164 G C 1.103 175.934 174.900 -0.115 0.000 1.314 164 G CA -0.305 44.737 45.100 -0.097 0.000 1.441 164 G HN 0.312 nan 8.290 nan 0.000 0.595 165 L N 0.029 121.162 121.223 -0.151 0.000 2.072 165 L HA -0.026 4.307 4.340 -0.010 0.000 0.205 165 L C 3.172 179.961 176.870 -0.134 0.000 1.079 165 L CA 1.156 55.913 54.840 -0.138 0.000 0.752 165 L CB -0.361 41.587 42.059 -0.184 0.000 0.906 165 L HN 0.370 nan 8.230 nan 0.000 0.436 166 A N 0.365 123.104 122.820 -0.136 0.000 1.902 166 A HA -0.249 4.065 4.320 -0.010 0.000 0.217 166 A C 2.452 179.934 177.584 -0.170 0.000 1.181 166 A CA 1.795 53.746 52.037 -0.143 0.000 0.623 166 A CB -0.589 18.328 19.000 -0.139 0.000 0.818 166 A HN 0.347 nan 8.150 nan 0.000 0.443 167 R N -0.445 119.958 120.500 -0.162 0.000 2.073 167 R HA -0.091 4.243 4.340 -0.010 0.000 0.234 167 R C 1.884 178.090 176.300 -0.157 0.000 1.134 167 R CA 1.846 57.851 56.100 -0.158 0.000 0.952 167 R CB -0.414 29.813 30.300 -0.121 0.000 0.850 167 R HN 0.282 nan 8.270 nan 0.000 0.433 168 V N 1.138 120.955 119.914 -0.162 0.000 2.427 168 V HA -0.173 3.941 4.120 -0.010 0.000 0.248 168 V C 2.467 178.362 176.094 -0.331 0.000 1.051 168 V CA 1.751 63.939 62.300 -0.186 0.000 1.048 168 V CB -0.457 31.288 31.823 -0.130 0.000 0.666 168 V HN 0.557 nan 8.190 nan 0.000 0.456 169 A N 0.047 122.609 122.820 -0.430 0.000 1.902 169 A HA -0.295 4.019 4.320 -0.010 0.000 0.217 169 A C 2.040 179.459 177.584 -0.275 0.000 1.181 169 A CA 2.228 53.927 52.037 -0.564 0.000 0.623 169 A CB -0.635 18.154 19.000 -0.351 0.000 0.818 169 A HN 0.603 nan 8.150 nan 0.000 0.443 170 D N -0.365 119.918 120.400 -0.194 0.000 2.097 170 D HA -0.091 4.543 4.640 -0.010 0.000 0.197 170 D C 1.727 177.966 176.300 -0.102 0.000 0.984 170 D CA 1.319 55.240 54.000 -0.131 0.000 0.826 170 D CB -0.190 40.528 40.800 -0.137 0.000 0.973 170 D HN 0.461 nan 8.370 nan 0.000 0.460 171 I N 0.376 120.880 120.570 -0.109 0.000 2.226 171 I HA -0.250 3.914 4.170 -0.010 0.000 0.245 171 I C 2.479 178.562 176.117 -0.056 0.000 1.100 171 I CA 1.276 62.533 61.300 -0.071 0.000 1.374 171 I CB -0.358 37.599 38.000 -0.071 0.000 1.057 171 I HN 0.114 nan 8.210 nan 0.000 0.413 172 S N 1.305 116.960 115.700 -0.075 0.000 2.368 172 S HA -0.152 4.312 4.470 -0.010 0.000 0.225 172 S C 2.248 176.849 174.600 0.002 0.000 1.030 172 S CA 0.871 59.060 58.200 -0.019 0.000 0.999 172 S CB -0.681 62.545 63.200 0.043 0.000 0.844 172 S HN 0.404 nan 8.310 nan 0.000 0.459 173 A N 2.362 125.173 122.820 -0.015 0.000 1.902 173 A HA -0.046 4.268 4.320 -0.010 0.000 0.217 173 A C 2.246 179.827 177.584 -0.004 0.000 1.181 173 A CA 1.622 53.660 52.037 0.002 0.000 0.623 173 A CB -0.614 18.380 19.000 -0.009 0.000 0.818 173 A HN 0.591 nan 8.150 nan 0.000 0.443 174 K N -0.603 119.789 120.400 -0.015 0.000 2.283 174 K HA 0.104 4.418 4.320 -0.010 0.000 0.202 174 K C 1.374 177.973 176.600 -0.000 0.000 1.048 174 K CA 0.784 57.066 56.287 -0.008 0.000 0.948 174 K CB -0.184 32.309 32.500 -0.011 0.000 0.742 174 K HN 0.454 nan 8.250 nan 0.000 0.458 175 L N -0.599 120.625 121.223 0.001 0.000 2.529 175 L HA 0.123 4.457 4.340 -0.010 0.000 0.223 175 L C 0.950 177.819 176.870 -0.001 0.000 1.113 175 L CA 0.218 55.061 54.840 0.005 0.000 0.861 175 L CB 0.154 42.218 42.059 0.008 0.000 1.012 175 L HN 0.373 nan 8.230 nan 0.000 0.461 176 G N 0.593 109.393 108.800 0.000 0.000 2.176 176 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.252 176 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.252 176 G C 0.050 174.945 174.900 -0.008 0.000 1.024 176 G CA 0.043 45.143 45.100 -0.001 0.000 0.755 176 G HN 0.171 nan 8.290 nan 0.000 0.507 177 K N -0.106 120.293 120.400 -0.001 0.000 2.295 177 K HA 0.552 4.866 4.320 -0.010 0.000 0.239 177 K C 0.641 177.261 176.600 0.033 0.000 0.991 177 K CA -0.757 55.517 56.287 -0.022 0.000 0.845 177 K CB 1.501 33.982 32.500 -0.031 0.000 1.197 177 K HN 0.241 nan 8.250 nan 0.000 0.441 178 K N 1.548 121.936 120.400 -0.020 0.000 2.102 178 K HA 0.228 4.542 4.320 -0.010 0.000 0.244 178 K C 0.257 177.038 176.600 0.303 0.000 1.021 178 K CA -0.493 55.859 56.287 0.107 0.000 0.913 178 K CB 0.588 33.127 32.500 0.065 0.000 1.062 178 K HN 0.746 nan 8.250 nan 0.000 0.485 179 H N -1.048 118.199 119.070 0.296 0.000 3.008 179 H HA 0.537 5.087 4.556 -0.010 0.000 0.354 179 H C -1.118 174.412 175.328 0.337 0.000 1.252 179 H CA -0.973 55.230 56.048 0.259 0.000 1.117 179 H CB 1.288 31.110 29.762 0.101 0.000 1.857 179 H HN 0.600 nan 8.280 nan 0.000 0.547 180 F N 0.016 120.072 119.950 0.177 0.000 2.745 180 F HA 0.713 5.234 4.527 -0.010 0.000 0.316 180 F C -2.010 173.893 175.800 0.172 0.000 1.155 180 F CA -1.441 56.580 58.000 0.036 0.000 0.937 180 F CB 1.421 40.319 39.000 -0.169 0.000 1.361 180 F HN 0.527 nan 8.300 nan 0.000 0.472 181 F N 0.107 120.209 119.950 0.254 0.000 2.620 181 F HA 0.872 5.393 4.527 -0.010 0.000 0.320 181 F C -1.678 174.252 175.800 0.217 0.000 1.069 181 F CA -1.867 56.201 58.000 0.114 0.000 0.953 181 F CB 1.494 40.540 39.000 0.077 0.000 1.322 181 F HN 0.474 nan 8.300 nan 0.000 0.479 182 I N 1.740 122.515 120.570 0.341 0.000 2.354 182 I HA 0.265 4.428 4.170 -0.010 0.000 0.292 182 I C -0.605 175.692 176.117 0.300 0.000 0.989 182 I CA -0.556 60.878 61.300 0.223 0.000 1.188 182 I CB 1.729 39.831 38.000 0.170 0.000 1.342 182 I HN 0.739 nan 8.210 nan 0.000 0.457 183 E N 7.950 128.281 120.200 0.219 0.000 2.081 183 E HA 0.222 4.566 4.350 -0.010 0.000 0.281 183 E C -0.869 175.802 176.600 0.117 0.000 0.986 183 E CA -0.633 55.900 56.400 0.221 0.000 0.796 183 E CB 1.018 30.855 29.700 0.228 0.000 1.085 183 E HN 0.415 nan 8.360 nan 0.000 0.398 184 K N 4.512 124.972 120.400 0.101 0.000 2.206 184 K HA 0.362 4.676 4.320 -0.010 0.000 0.264 184 K C -1.161 175.471 176.600 0.055 0.000 0.967 184 K CA -0.556 55.770 56.287 0.064 0.000 0.844 184 K CB 1.014 33.547 32.500 0.055 0.000 1.099 184 K HN 0.336 nan 8.250 nan 0.000 0.441 185 K N 2.365 122.790 120.400 0.042 0.000 2.532 185 K HA 0.388 4.702 4.320 -0.010 0.000 0.265 185 K C -1.276 175.340 176.600 0.025 0.000 0.948 185 K CA -0.876 55.433 56.287 0.035 0.000 0.842 185 K CB 1.964 34.487 32.500 0.039 0.000 1.392 185 K HN 0.481 nan 8.250 nan 0.000 0.436 186 R N 2.403 122.916 120.500 0.022 0.000 2.346 186 R HA 0.507 4.841 4.340 -0.010 0.000 0.311 186 R C -0.451 175.858 176.300 0.015 0.000 0.983 186 R CA -0.563 55.547 56.100 0.016 0.000 0.880 186 R CB 0.759 31.067 30.300 0.014 0.000 1.100 186 R HN 0.499 nan 8.270 nan 0.000 0.453 187 I N 3.409 123.987 120.570 0.013 0.000 2.521 187 I HA 0.091 4.255 4.170 -0.010 0.000 0.277 187 I C -0.749 175.374 176.117 0.009 0.000 1.054 187 I CA -0.519 60.788 61.300 0.012 0.000 1.117 187 I CB 1.441 39.448 38.000 0.011 0.000 1.217 187 I HN 0.588 nan 8.210 nan 0.000 0.469 188 D N 4.792 125.197 120.400 0.009 0.000 2.718 188 D HA -0.189 4.445 4.640 -0.010 0.000 0.242 188 D C 0.284 176.587 176.300 0.006 0.000 1.123 188 D CA 1.097 55.101 54.000 0.007 0.000 0.690 188 D CB -0.621 40.183 40.800 0.006 0.000 1.059 188 D HN 0.785 nan 8.370 nan 0.000 0.429 189 D N -2.075 118.329 120.400 0.007 0.000 2.265 189 D HA -0.214 4.420 4.640 -0.010 0.000 0.165 189 D C 0.574 176.877 176.300 0.006 0.000 1.190 189 D CA 1.379 55.382 54.000 0.006 0.000 1.121 189 D CB -0.580 40.223 40.800 0.005 0.000 1.158 189 D HN 0.472 nan 8.370 nan 0.000 0.481 190 R N 0.505 121.009 120.500 0.006 0.000 2.404 190 R HA 0.505 4.839 4.340 -0.010 0.000 0.291 190 R C -0.209 176.095 176.300 0.007 0.000 1.025 190 R CA -0.002 56.101 56.100 0.005 0.000 0.991 190 R CB 1.114 31.416 30.300 0.004 0.000 1.053 190 R HN -0.060 nan 8.270 nan 0.000 0.479 191 T N 2.369 116.927 114.554 0.008 0.000 2.799 191 T HA 0.311 4.655 4.350 -0.010 0.000 0.286 191 T C -0.294 174.412 174.700 0.010 0.000 0.973 191 T CA -0.480 61.626 62.100 0.010 0.000 1.035 191 T CB 1.331 70.206 68.868 0.011 0.000 0.932 191 T HN 0.156 nan 8.240 nan 0.000 0.469 192 V N 4.024 123.946 119.914 0.013 0.000 2.495 192 V HA 0.462 4.576 4.120 -0.010 0.000 0.298 192 V C -0.073 176.030 176.094 0.016 0.000 1.031 192 V CA -0.841 61.465 62.300 0.010 0.000 0.871 192 V CB 1.758 33.586 31.823 0.009 0.000 0.988 192 V HN 0.843 nan 8.190 nan 0.000 0.432 193 E N 4.877 125.083 120.200 0.010 0.000 2.222 193 E HA 0.636 4.980 4.350 -0.010 0.000 0.267 193 E C -1.289 175.308 176.600 -0.005 0.000 0.884 193 E CA -0.854 55.555 56.400 0.015 0.000 0.764 193 E CB 2.461 32.173 29.700 0.019 0.000 1.169 193 E HN 0.448 nan 8.360 nan 0.000 0.413 194 M N 2.028 121.624 119.600 -0.006 0.000 2.321 194 M HA 0.373 4.847 4.480 -0.010 0.000 0.315 194 M C -0.577 175.669 176.300 -0.091 0.000 1.052 194 M CA -0.693 54.576 55.300 -0.052 0.000 0.936 194 M CB 1.945 34.517 32.600 -0.047 0.000 1.639 194 M HN 0.217 nan 8.290 nan 0.000 0.433 195 K N 1.907 122.215 120.400 -0.153 0.000 2.201 195 K HA 0.634 4.948 4.320 -0.010 0.000 0.278 195 K C -0.919 175.479 176.600 -0.338 0.000 1.027 195 K CA -0.493 55.658 56.287 -0.227 0.000 0.909 195 K CB 1.570 33.839 32.500 -0.385 0.000 1.062 195 K HN 0.415 nan 8.250 nan 0.000 0.465 196 V N 5.737 125.364 119.914 -0.480 0.000 2.447 196 V HA 0.234 4.348 4.120 -0.010 0.000 0.292 196 V C -2.021 173.833 176.094 -0.399 0.000 1.021 196 V CA -1.898 60.056 62.300 -0.576 0.000 0.850 196 V CB 1.330 32.525 31.823 -1.046 0.000 1.005 196 V HN 0.748 nan 8.190 nan 0.000 0.426 197 P HA 0.096 nan 4.420 nan 0.000 0.274 197 P C -0.328 176.778 177.300 -0.323 0.000 1.260 197 P CA -0.408 62.560 63.100 -0.221 0.000 0.793 197 P CB 0.806 32.418 31.700 -0.147 0.000 1.048 198 N N 0.085 118.619 118.700 -0.277 0.000 3.178 198 N HA 0.102 4.836 4.740 -0.010 0.000 0.300 198 N C -0.660 174.619 175.510 -0.384 0.000 1.242 198 N CA -0.083 52.776 53.050 -0.318 0.000 1.192 198 N CB -1.174 37.187 38.487 -0.210 0.000 1.463 198 N HN 0.021 nan 8.380 nan 0.000 0.539 199 V N 1.326 120.862 119.914 -0.629 0.000 2.655 199 V HA -0.038 4.076 4.120 -0.010 0.000 0.300 199 V C 0.634 176.396 176.094 -0.554 0.000 1.044 199 V CA -0.329 61.557 62.300 -0.690 0.000 1.095 199 V CB 0.796 31.852 31.823 -1.278 0.000 0.952 199 V HN 0.452 nan 8.190 nan 0.000 0.485 200 D N 3.819 124.019 120.400 -0.334 0.000 2.352 200 D HA 0.144 4.778 4.640 -0.010 0.000 0.245 200 D C 0.700 176.892 176.300 -0.181 0.000 1.224 200 D CA -0.272 53.602 54.000 -0.211 0.000 0.879 200 D CB 1.450 42.185 40.800 -0.107 0.000 1.057 200 D HN 0.376 nan 8.370 nan 0.000 0.491 201 V N 1.948 121.757 119.914 -0.176 0.000 3.633 201 V HA 0.182 4.295 4.120 -0.010 0.000 0.283 201 V C 0.720 176.818 176.094 0.006 0.000 1.305 201 V CA -0.654 61.603 62.300 -0.071 0.000 1.153 201 V CB -1.110 30.689 31.823 -0.041 0.000 0.950 201 V HN 0.356 nan 8.190 nan 0.000 0.432 202 N N 2.485 121.179 118.700 -0.011 0.000 2.411 202 N HA 0.327 5.061 4.740 -0.010 0.000 0.265 202 N C 1.344 176.875 175.510 0.034 0.000 1.266 202 N CA 1.540 54.594 53.050 0.007 0.000 0.889 202 N CB 0.333 38.816 38.487 -0.006 0.000 1.069 202 N HN 0.734 nan 8.380 nan 0.000 0.476 203 G N 2.091 110.914 108.800 0.038 0.000 2.155 203 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.257 203 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.257 203 G C -0.197 174.749 174.900 0.077 0.000 0.983 203 G CA 0.293 45.422 45.100 0.049 0.000 0.676 203 G HN 0.588 nan 8.290 nan 0.000 0.528 204 K N 0.106 120.568 120.400 0.103 0.000 2.156 204 K HA 0.543 4.857 4.320 -0.010 0.000 0.250 204 K C 0.177 176.874 176.600 0.162 0.000 0.955 204 K CA -0.657 55.729 56.287 0.165 0.000 0.855 204 K CB 1.521 34.182 32.500 0.268 0.000 1.101 204 K HN 0.237 nan 8.250 nan 0.000 0.434 205 K N 2.194 122.704 120.400 0.185 0.000 2.211 205 K HA 0.446 4.759 4.320 -0.010 0.000 0.275 205 K C -0.392 176.354 176.600 0.243 0.000 1.024 205 K CA -0.303 56.100 56.287 0.194 0.000 0.887 205 K CB 0.808 33.447 32.500 0.231 0.000 1.084 205 K HN 0.296 nan 8.250 nan 0.000 0.463 206 L N 3.821 125.172 121.223 0.212 0.000 2.346 206 L HA 0.496 4.830 4.340 -0.010 0.000 0.276 206 L C -1.037 175.942 176.870 0.181 0.000 1.006 206 L CA -1.310 53.646 54.840 0.193 0.000 0.817 206 L CB 1.353 43.498 42.059 0.143 0.000 1.272 206 L HN 0.386 nan 8.230 nan 0.000 0.421 207 L N 4.646 125.920 121.223 0.085 0.000 2.295 207 L HA 0.534 4.868 4.340 -0.010 0.000 0.281 207 L C -0.550 176.274 176.870 -0.076 0.000 1.018 207 L CA 0.025 54.854 54.840 -0.019 0.000 0.841 207 L CB 0.850 42.751 42.059 -0.264 0.000 1.218 207 L HN 0.386 nan 8.230 nan 0.000 0.424 208 I N 5.698 126.247 120.570 -0.036 0.000 2.371 208 I HA 0.388 4.552 4.170 -0.010 0.000 0.290 208 I C -0.538 175.547 176.117 -0.054 0.000 1.028 208 I CA -0.607 60.659 61.300 -0.056 0.000 1.345 208 I CB 1.396 39.381 38.000 -0.025 0.000 1.407 208 I HN 0.301 nan 8.210 nan 0.000 0.501 209 V N 5.409 125.283 119.914 -0.067 0.000 2.588 209 V HA 0.478 4.592 4.120 -0.010 0.000 0.304 209 V C -0.550 175.518 176.094 -0.044 0.000 1.042 209 V CA -0.536 61.730 62.300 -0.057 0.000 0.877 209 V CB 2.100 33.877 31.823 -0.076 0.000 0.996 209 V HN 0.654 nan 8.190 nan 0.000 0.425 210 D N 1.250 121.628 120.400 -0.036 0.000 2.566 210 D HA 0.339 4.973 4.640 -0.010 0.000 0.254 210 D C 0.208 176.491 176.300 -0.027 0.000 1.090 210 D CA -0.307 53.678 54.000 -0.024 0.000 1.034 210 D CB 2.548 43.337 40.800 -0.018 0.000 1.434 210 D HN 0.607 nan 8.370 nan 0.000 0.509 211 D N -0.119 120.291 120.400 0.016 0.000 2.149 211 D HA 0.026 4.660 4.640 -0.010 0.000 0.206 211 D C 0.674 176.993 176.300 0.032 0.000 0.967 211 D CA 0.887 54.911 54.000 0.041 0.000 0.848 211 D CB 0.456 41.352 40.800 0.159 0.000 0.998 211 D HN 0.347 nan 8.370 nan 0.000 0.474 212 I N 0.509 121.105 120.570 0.042 0.000 2.498 212 I HA 0.331 4.495 4.170 -0.010 0.000 0.290 212 I C -0.575 175.460 176.117 -0.136 0.000 1.032 212 I CA -0.922 60.350 61.300 -0.047 0.000 1.073 212 I CB 2.864 40.850 38.000 -0.024 0.000 1.251 212 I HN -0.193 nan 8.210 nan 0.000 0.426 213 I N 5.268 125.678 120.570 -0.266 0.000 2.328 213 I HA 0.217 4.381 4.170 -0.010 0.000 0.287 213 I C 0.780 176.692 176.117 -0.341 0.000 1.012 213 I CA 0.110 61.235 61.300 -0.291 0.000 1.195 213 I CB 1.386 39.159 38.000 -0.379 0.000 1.350 213 I HN 0.776 nan 8.210 nan 0.000 0.464 214 S N 2.796 118.377 115.700 -0.200 0.000 2.910 214 S HA -0.012 4.452 4.470 -0.010 0.000 0.167 214 S C 1.697 176.252 174.600 -0.075 0.000 0.681 214 S CA 0.692 58.797 58.200 -0.159 0.000 0.828 214 S CB -0.375 62.749 63.200 -0.128 0.000 0.739 214 S HN 0.617 nan 8.310 nan 0.000 0.611 215 T N -1.604 112.921 114.554 -0.048 0.000 3.055 215 T HA 0.362 4.706 4.350 -0.010 0.000 0.265 215 T C 1.689 176.386 174.700 -0.004 0.000 1.111 215 T CA 1.009 63.101 62.100 -0.014 0.000 1.118 215 T CB -0.777 68.083 68.868 -0.014 0.000 0.909 215 T HN 1.590 nan 8.240 nan 0.000 0.501 216 G N 0.540 109.328 108.800 -0.020 0.000 2.166 216 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.260 216 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.260 216 G C 1.109 176.007 174.900 -0.005 0.000 0.986 216 G CA 0.243 45.338 45.100 -0.009 0.000 0.683 216 G HN 0.920 nan 8.290 nan 0.000 0.527 217 G N 0.002 108.798 108.800 -0.006 0.000 2.459 217 G HA2 -0.098 3.856 3.960 -0.010 0.000 0.217 217 G HA3 -0.098 3.856 3.960 -0.010 0.000 0.217 217 G C 1.766 176.667 174.900 0.001 0.000 1.183 217 G CA 2.315 47.413 45.100 -0.002 0.000 0.776 217 G HN 0.780 nan 8.290 nan 0.000 0.552 218 T N 1.444 115.999 114.554 0.002 0.000 2.684 218 T HA -0.087 4.257 4.350 -0.010 0.000 0.267 218 T C 2.389 177.096 174.700 0.011 0.000 1.036 218 T CA 1.240 63.346 62.100 0.010 0.000 1.148 218 T CB -0.199 68.677 68.868 0.013 0.000 0.863 218 T HN 0.254 nan 8.240 nan 0.000 0.436 219 I N 1.386 121.958 120.570 0.003 0.000 2.252 219 I HA -0.129 4.035 4.170 -0.010 0.000 0.245 219 I C 3.012 179.130 176.117 0.003 0.000 1.102 219 I CA 0.995 62.297 61.300 0.002 0.000 1.385 219 I CB -0.544 37.453 38.000 -0.005 0.000 1.064 219 I HN 0.219 nan 8.210 nan 0.000 0.414 220 A N 0.822 123.642 122.820 0.000 0.000 1.902 220 A HA -0.266 4.048 4.320 -0.010 0.000 0.217 220 A C 2.287 179.873 177.584 0.003 0.000 1.181 220 A CA 1.999 54.035 52.037 -0.002 0.000 0.623 220 A CB -0.431 18.567 19.000 -0.003 0.000 0.818 220 A HN 0.246 nan 8.150 nan 0.000 0.443 221 K N 0.044 120.448 120.400 0.007 0.000 2.025 221 K HA -0.044 4.270 4.320 -0.010 0.000 0.207 221 K C 2.263 178.872 176.600 0.015 0.000 1.049 221 K CA 1.799 58.092 56.287 0.010 0.000 0.933 221 K CB -0.382 32.125 32.500 0.013 0.000 0.714 221 K HN 0.357 nan 8.250 nan 0.000 0.438 222 S N 0.081 115.794 115.700 0.021 0.000 2.368 222 S HA -0.116 4.347 4.470 -0.010 0.000 0.225 222 S C 1.973 176.590 174.600 0.028 0.000 1.030 222 S CA 1.494 59.712 58.200 0.032 0.000 0.999 222 S CB -0.347 62.876 63.200 0.038 0.000 0.844 222 S HN 0.336 nan 8.310 nan 0.000 0.459 223 S N 1.071 116.781 115.700 0.016 0.000 2.370 223 S HA -0.078 4.386 4.470 -0.010 0.000 0.226 223 S C 2.180 176.785 174.600 0.008 0.000 1.033 223 S CA 1.166 59.372 58.200 0.009 0.000 1.011 223 S CB -0.870 62.328 63.200 -0.003 0.000 0.852 223 S HN 0.665 nan 8.310 nan 0.000 0.457 224 G N 1.777 110.580 108.800 0.006 0.000 2.421 224 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.216 224 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.216 224 G C 1.409 176.313 174.900 0.007 0.000 1.171 224 G CA 0.985 46.087 45.100 0.004 0.000 0.775 224 G HN 0.435 nan 8.290 nan 0.000 0.543 225 L N 0.514 121.744 121.223 0.012 0.000 1.989 225 L HA -0.022 4.312 4.340 -0.010 0.000 0.211 225 L C 2.722 179.600 176.870 0.014 0.000 1.071 225 L CA 1.656 56.504 54.840 0.012 0.000 0.749 225 L CB -0.472 41.599 42.059 0.020 0.000 0.890 225 L HN 0.219 nan 8.230 nan 0.000 0.431 226 L N -0.822 120.418 121.223 0.029 0.000 2.083 226 L HA -0.187 4.147 4.340 -0.010 0.000 0.209 226 L C 2.781 179.664 176.870 0.021 0.000 1.083 226 L CA 1.369 56.232 54.840 0.038 0.000 0.752 226 L CB -0.566 41.535 42.059 0.070 0.000 0.899 226 L HN 0.305 nan 8.230 nan 0.000 0.433 227 R N 0.851 121.358 120.500 0.012 0.000 2.075 227 R HA -0.220 4.114 4.340 -0.010 0.000 0.232 227 R C 2.121 178.421 176.300 0.000 0.000 1.126 227 R CA 1.704 57.806 56.100 0.003 0.000 0.963 227 R CB -0.296 30.002 30.300 -0.003 0.000 0.858 227 R HN 0.324 nan 8.270 nan 0.000 0.435 228 E N 0.392 120.591 120.200 -0.001 0.000 2.153 228 E HA -0.139 4.204 4.350 -0.010 0.000 0.194 228 E C 0.989 177.584 176.600 -0.008 0.000 0.988 228 E CA 1.365 57.762 56.400 -0.004 0.000 0.811 228 E CB 0.076 29.773 29.700 -0.005 0.000 0.746 228 E HN 0.141 nan 8.360 nan 0.000 0.466 229 K N -0.860 119.534 120.400 -0.010 0.000 2.487 229 K HA 0.109 4.423 4.320 -0.010 0.000 0.192 229 K C 0.846 177.437 176.600 -0.014 0.000 1.027 229 K CA 0.735 57.011 56.287 -0.019 0.000 1.054 229 K CB 0.637 33.117 32.500 -0.033 0.000 0.824 229 K HN 0.336 nan 8.250 nan 0.000 0.510 230 G N 0.911 109.708 108.800 -0.004 0.000 2.163 230 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.213 230 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.213 230 G C 0.257 175.165 174.900 0.014 0.000 0.991 230 G CA -0.052 45.049 45.100 0.002 0.000 0.653 230 G HN 0.442 nan 8.290 nan 0.000 0.518 231 A N 0.607 123.439 122.820 0.020 0.000 2.565 231 A HA 0.576 4.890 4.320 -0.010 0.000 0.237 231 A C 1.720 179.318 177.584 0.023 0.000 1.053 231 A CA 1.475 53.534 52.037 0.037 0.000 0.755 231 A CB 0.285 19.313 19.000 0.045 0.000 0.980 231 A HN 1.722 nan 8.150 nan 0.000 0.506 232 S N 1.705 117.426 115.700 0.033 0.000 2.439 232 S HA 0.145 4.609 4.470 -0.010 0.000 0.224 232 S C 0.626 175.221 174.600 -0.009 0.000 1.029 232 S CA 0.649 58.861 58.200 0.020 0.000 0.946 232 S CB 0.041 63.264 63.200 0.038 0.000 0.797 232 S HN 0.684 nan 8.310 nan 0.000 0.504 233 K N 0.350 120.736 120.400 -0.024 0.000 2.498 233 K HA 0.600 4.914 4.320 -0.010 0.000 0.254 233 K C -1.725 174.757 176.600 -0.196 0.000 0.933 233 K CA -0.463 55.734 56.287 -0.150 0.000 0.806 233 K CB 2.326 34.718 32.500 -0.181 0.000 1.301 233 K HN 0.150 nan 8.250 nan 0.000 0.432 234 I N 3.092 123.476 120.570 -0.311 0.000 2.468 234 I HA 0.299 4.463 4.170 -0.010 0.000 0.285 234 I C -1.270 174.668 176.117 -0.298 0.000 1.039 234 I CA -0.854 60.325 61.300 -0.202 0.000 1.074 234 I CB 1.009 38.963 38.000 -0.077 0.000 1.228 234 I HN 0.462 nan 8.210 nan 0.000 0.436 235 Y N 5.166 125.525 120.300 0.098 0.000 2.342 235 Y HA 0.579 5.123 4.550 -0.011 0.000 0.334 235 Y C 0.051 175.998 175.900 0.079 0.000 1.067 235 Y CA -0.942 57.250 58.100 0.154 0.000 1.128 235 Y CB 1.770 40.410 38.460 0.299 0.000 1.200 235 Y HN 0.149 nan 8.280 nan 0.000 0.464 236 V N 2.777 122.825 119.914 0.223 0.000 2.448 236 V HA 0.535 4.649 4.120 -0.010 0.000 0.295 236 V C -0.502 175.679 176.094 0.144 0.000 1.025 236 V CA -0.493 61.874 62.300 0.112 0.000 0.859 236 V CB 1.670 33.514 31.823 0.036 0.000 0.988 236 V HN 0.839 nan 8.190 nan 0.000 0.431 237 S N 2.672 118.435 115.700 0.105 0.000 2.548 237 S HA 0.953 5.417 4.470 -0.010 0.000 0.286 237 S C -0.444 174.170 174.600 0.023 0.000 1.098 237 S CA -0.294 57.974 58.200 0.114 0.000 0.930 237 S CB 2.057 65.374 63.200 0.195 0.000 1.070 237 S HN 1.128 nan 8.310 nan 0.000 0.480 238 A N 1.360 124.175 122.820 -0.007 0.000 2.587 238 A HA 0.706 5.020 4.320 -0.010 0.000 0.293 238 A C 0.442 177.950 177.584 -0.127 0.000 1.087 238 A CA -0.610 51.381 52.037 -0.078 0.000 0.692 238 A CB 0.434 19.362 19.000 -0.121 0.000 1.291 238 A HN 0.560 nan 8.150 nan 0.000 0.407 239 V N 0.967 120.744 119.914 -0.227 0.000 2.283 239 V HA -0.034 4.080 4.120 -0.010 0.000 0.243 239 V C 0.543 176.354 176.094 -0.472 0.000 1.039 239 V CA 1.341 63.402 62.300 -0.399 0.000 1.016 239 V CB -0.689 30.746 31.823 -0.646 0.000 0.650 239 V HN 0.737 nan 8.190 nan 0.000 0.449 240 H N 0.413 119.386 119.070 -0.162 0.000 2.673 240 H HA 0.486 5.036 4.556 -0.010 0.000 0.293 240 H C 0.416 175.461 175.328 -0.471 0.000 1.065 240 H CA -0.161 55.687 56.048 -0.334 0.000 1.236 240 H CB 0.973 30.412 29.762 -0.539 0.000 1.389 240 H HN 0.266 nan 8.280 nan 0.000 0.481 241 G N 3.690 112.267 108.800 -0.372 0.000 2.807 241 G HA2 0.264 4.218 3.960 -0.010 0.000 0.316 241 G HA3 0.264 4.218 3.960 -0.010 0.000 0.316 241 G C 0.945 175.385 174.900 -0.767 0.000 0.900 241 G CA -0.392 44.209 45.100 -0.831 0.000 1.499 241 G HN 0.579 nan 8.290 nan 0.000 0.484 242 L N 1.944 122.737 121.223 -0.716 0.000 2.131 242 L HA 0.175 4.509 4.340 -0.010 0.000 0.206 242 L C 0.573 177.341 176.870 -0.170 0.000 1.087 242 L CA -0.046 54.559 54.840 -0.392 0.000 0.767 242 L CB -0.405 41.426 42.059 -0.380 0.000 0.917 242 L HN 0.442 nan 8.230 nan 0.000 0.441 243 F N 0.027 119.930 119.950 -0.077 0.000 2.555 243 F HA -0.147 4.373 4.527 -0.012 0.000 0.252 243 F C 0.246 176.032 175.800 -0.023 0.000 1.036 243 F CA 0.076 58.043 58.000 -0.055 0.000 0.963 243 F CB -1.822 37.159 39.000 -0.032 0.000 1.076 243 F HN -0.070 nan 8.300 nan 0.000 0.832 244 V N -0.738 119.235 119.914 0.099 0.000 2.743 244 V HA 0.643 4.756 4.120 -0.010 0.000 0.301 244 V C 1.090 177.225 176.094 0.067 0.000 1.057 244 V CA -0.803 61.541 62.300 0.073 0.000 1.006 244 V CB 1.848 33.692 31.823 0.035 0.000 1.024 244 V HN 0.630 nan 8.190 nan 0.000 0.473 245 N N 2.555 121.288 118.700 0.055 0.000 2.725 245 N HA -0.166 4.568 4.740 -0.010 0.000 0.249 245 N C 1.022 176.553 175.510 0.036 0.000 1.103 245 N CA 1.945 55.017 53.050 0.038 0.000 0.707 245 N CB -1.565 36.938 38.487 0.026 0.000 1.043 245 N HN 2.157 nan 8.380 nan 0.000 0.553 246 G N -2.046 106.780 108.800 0.044 0.000 2.159 246 G HA2 -0.365 3.589 3.960 -0.010 0.000 0.256 246 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.256 246 G C 1.182 176.096 174.900 0.023 0.000 0.977 246 G CA 1.443 46.559 45.100 0.028 0.000 0.652 246 G HN 1.189 nan 8.290 nan 0.000 0.531 247 S N 0.842 116.574 115.700 0.054 0.000 2.389 247 S HA -0.294 4.170 4.470 -0.010 0.000 0.231 247 S C 2.103 176.719 174.600 0.026 0.000 1.052 247 S CA 2.108 60.347 58.200 0.064 0.000 1.053 247 S CB -0.421 62.854 63.200 0.125 0.000 0.886 247 S HN 1.041 nan 8.310 nan 0.000 0.456 248 E N 2.530 122.702 120.200 -0.048 0.000 2.110 248 E HA -0.200 4.144 4.350 -0.010 0.000 0.193 248 E C 1.508 178.003 176.600 -0.174 0.000 0.988 248 E CA 1.352 57.571 56.400 -0.300 0.000 0.804 248 E CB -0.760 28.443 29.700 -0.829 0.000 0.745 248 E HN 0.600 nan 8.360 nan 0.000 0.458 249 N N 1.513 120.163 118.700 -0.083 0.000 2.216 249 N HA -0.066 4.668 4.740 -0.010 0.000 0.183 249 N C 1.760 177.252 175.510 -0.030 0.000 1.017 249 N CA 1.092 54.118 53.050 -0.040 0.000 0.861 249 N CB -0.172 38.306 38.487 -0.015 0.000 0.986 249 N HN 0.305 nan 8.380 nan 0.000 0.428 250 K N 0.953 121.339 120.400 -0.023 0.000 2.032 250 K HA -0.024 4.290 4.320 -0.010 0.000 0.209 250 K C 2.107 178.694 176.600 -0.021 0.000 1.048 250 K CA 0.911 57.190 56.287 -0.014 0.000 0.927 250 K CB -0.132 32.365 32.500 -0.004 0.000 0.712 250 K HN 0.137 nan 8.250 nan 0.000 0.441 251 I N 1.089 121.640 120.570 -0.032 0.000 2.252 251 I HA -0.251 3.913 4.170 -0.010 0.000 0.245 251 I C 1.971 178.062 176.117 -0.044 0.000 1.102 251 I CA 1.148 62.426 61.300 -0.037 0.000 1.385 251 I CB -0.161 37.811 38.000 -0.047 0.000 1.064 251 I HN 0.105 nan 8.210 nan 0.000 0.414 252 L N 0.438 121.627 121.223 -0.057 0.000 2.622 252 L HA -0.119 4.214 4.340 -0.010 0.000 0.233 252 L C 2.382 179.238 176.870 -0.024 0.000 1.156 252 L CA 0.280 55.095 54.840 -0.042 0.000 0.866 252 L CB -0.453 41.584 42.059 -0.036 0.000 0.980 252 L HN 0.326 nan 8.230 nan 0.000 0.448 253 Q N -0.003 119.784 119.800 -0.021 0.000 2.170 253 Q HA -0.135 4.199 4.340 -0.010 0.000 0.203 253 Q C 1.229 177.220 176.000 -0.014 0.000 0.976 253 Q CA 1.181 56.975 55.803 -0.014 0.000 0.858 253 Q CB -0.009 28.723 28.738 -0.010 0.000 0.907 253 Q HN 0.615 nan 8.270 nan 0.000 0.433 254 N N -1.473 117.216 118.700 -0.018 0.000 2.218 254 N HA 0.151 4.885 4.740 -0.010 0.000 0.224 254 N C -0.219 175.274 175.510 -0.028 0.000 1.248 254 N CA 0.247 53.286 53.050 -0.018 0.000 0.875 254 N CB 0.968 39.448 38.487 -0.012 0.000 1.165 254 N HN -0.005 nan 8.380 nan 0.000 0.485 255 A N 0.612 123.411 122.820 -0.034 0.000 2.279 255 A HA 0.363 4.677 4.320 -0.010 0.000 0.303 255 A C 0.582 178.132 177.584 -0.057 0.000 1.108 255 A CA -0.277 51.730 52.037 -0.049 0.000 0.830 255 A CB 0.989 19.965 19.000 -0.039 0.000 1.106 255 A HN -0.011 nan 8.150 nan 0.000 0.493 256 D N 0.069 120.412 120.400 -0.095 0.000 2.201 256 D HA 0.044 4.678 4.640 -0.010 0.000 0.209 256 D C -0.060 176.232 176.300 -0.014 0.000 0.961 256 D CA 1.205 55.158 54.000 -0.078 0.000 0.861 256 D CB 0.424 41.124 40.800 -0.167 0.000 0.997 256 D HN 0.739 nan 8.370 nan 0.000 0.486 257 E N 0.032 120.237 120.200 0.008 0.000 2.390 257 E HA 0.528 4.872 4.350 -0.010 0.000 0.277 257 E C -0.868 175.697 176.600 -0.058 0.000 0.939 257 E CA -0.499 55.916 56.400 0.025 0.000 0.769 257 E CB 2.990 32.813 29.700 0.205 0.000 1.251 257 E HN -0.089 nan 8.360 nan 0.000 0.450 258 I N 2.197 122.644 120.570 -0.205 0.000 2.433 258 I HA 0.338 4.502 4.170 -0.010 0.000 0.292 258 I C -0.799 175.121 176.117 -0.329 0.000 1.001 258 I CA -0.739 60.437 61.300 -0.207 0.000 1.119 258 I CB 1.190 38.971 38.000 -0.364 0.000 1.289 258 I HN 0.341 nan 8.210 nan 0.000 0.438 259 H N 5.739 124.900 119.070 0.153 0.000 2.744 259 H HA 0.533 5.083 4.556 -0.010 0.000 0.339 259 H C -0.685 174.665 175.328 0.037 0.000 1.004 259 H CA -0.512 55.562 56.048 0.045 0.000 1.257 259 H CB 2.123 31.737 29.762 -0.247 0.000 1.552 259 H HN 0.415 nan 8.280 nan 0.000 0.522 260 V N 0.364 120.382 119.914 0.172 0.000 3.181 260 V HA 0.705 4.819 4.120 -0.010 0.000 0.314 260 V C 0.748 176.875 176.094 0.055 0.000 1.173 260 V CA -0.821 61.537 62.300 0.096 0.000 1.052 260 V CB 1.601 33.491 31.823 0.111 0.000 1.123 260 V HN 0.791 nan 8.190 nan 0.000 0.454 261 T N -1.102 113.460 114.554 0.013 0.000 2.852 261 T HA 0.367 4.711 4.350 -0.010 0.000 0.281 261 T C 0.370 175.106 174.700 0.059 0.000 0.993 261 T CA 0.407 62.520 62.100 0.022 0.000 0.933 261 T CB 0.977 69.843 68.868 -0.003 0.000 1.187 261 T HN 0.983 nan 8.240 nan 0.000 0.559 262 D N -1.027 119.417 120.400 0.073 0.000 2.342 262 D HA 0.046 4.680 4.640 -0.010 0.000 0.221 262 D C 1.806 178.168 176.300 0.104 0.000 1.101 262 D CA 0.410 54.463 54.000 0.088 0.000 0.837 262 D CB -0.820 40.031 40.800 0.086 0.000 0.938 262 D HN 0.700 nan 8.370 nan 0.000 0.508 263 T N -1.757 112.868 114.554 0.118 0.000 2.720 263 T HA -0.095 4.248 4.350 -0.010 0.000 0.268 263 T C 0.991 175.788 174.700 0.162 0.000 1.037 263 T CA 0.670 62.879 62.100 0.182 0.000 1.144 263 T CB -0.468 68.596 68.868 0.327 0.000 0.864 263 T HN 0.027 nan 8.240 nan 0.000 0.444 264 V N 2.136 122.115 119.914 0.109 0.000 2.350 264 V HA 0.491 4.605 4.120 -0.010 0.000 0.285 264 V C -0.436 175.712 176.094 0.089 0.000 1.014 264 V CA -1.122 61.218 62.300 0.066 0.000 0.831 264 V CB 1.284 33.076 31.823 -0.052 0.000 1.000 264 V HN 0.382 nan 8.190 nan 0.000 0.433 265 E N 4.333 124.593 120.200 0.100 0.000 2.223 265 E HA 0.543 4.887 4.350 -0.010 0.000 0.282 265 E C 0.028 176.703 176.600 0.125 0.000 1.046 265 E CA 0.139 56.601 56.400 0.103 0.000 0.857 265 E CB 0.923 30.671 29.700 0.081 0.000 1.055 265 E HN 0.876 nan 8.360 nan 0.000 0.409 266 S N 2.617 118.409 115.700 0.154 0.000 2.776 266 S HA 0.326 4.790 4.470 -0.010 0.000 0.292 266 S C 0.351 174.995 174.600 0.074 0.000 1.187 266 S CA -0.526 57.773 58.200 0.164 0.000 0.834 266 S CB 0.717 64.124 63.200 0.345 0.000 1.199 266 S HN 0.522 nan 8.310 nan 0.000 0.514 267 K N -0.452 119.912 120.400 -0.060 0.000 2.515 267 K HA 0.127 4.441 4.320 -0.010 0.000 0.196 267 K C 0.241 176.630 176.600 -0.352 0.000 1.038 267 K CA 1.118 57.257 56.287 -0.246 0.000 0.967 267 K CB -0.666 31.598 32.500 -0.394 0.000 0.780 267 K HN 0.483 nan 8.250 nan 0.000 0.483 268 F N 1.318 121.273 119.950 0.008 0.000 2.727 268 F HA 0.198 4.719 4.527 -0.011 0.000 0.302 268 F C 0.282 176.129 175.800 0.078 0.000 1.097 268 F CA -0.466 57.547 58.000 0.022 0.000 1.330 268 F CB 0.589 39.586 39.000 -0.004 0.000 1.084 268 F HN -0.170 nan 8.300 nan 0.000 0.578 269 S N 1.266 117.085 115.700 0.199 0.000 3.900 269 S HA 0.010 4.473 4.470 -0.010 0.000 0.248 269 S C 0.551 175.199 174.600 0.081 0.000 1.310 269 S CA -0.039 58.244 58.200 0.138 0.000 0.915 269 S CB -0.334 62.935 63.200 0.115 0.000 1.588 269 S HN 0.196 nan 8.310 nan 0.000 0.472 270 D N 1.364 121.801 120.400 0.060 0.000 2.360 270 D HA 0.203 4.837 4.640 -0.010 0.000 0.210 270 D C 0.198 176.457 176.300 -0.067 0.000 1.047 270 D CA 0.391 54.391 54.000 0.001 0.000 0.854 270 D CB 0.437 41.221 40.800 -0.027 0.000 0.936 270 D HN 0.436 nan 8.370 nan 0.000 0.514 271 I N 0.650 121.179 120.570 -0.068 0.000 2.411 271 I HA 0.128 4.292 4.170 -0.010 0.000 0.284 271 I C -0.033 176.112 176.117 0.046 0.000 1.012 271 I CA -0.521 60.756 61.300 -0.039 0.000 1.119 271 I CB 1.967 39.903 38.000 -0.107 0.000 1.261 271 I HN -0.275 nan 8.210 nan 0.000 0.448 272 S N 4.443 120.208 115.700 0.108 0.000 2.554 272 S HA 0.336 4.800 4.470 -0.010 0.000 0.278 272 S C 0.724 175.417 174.600 0.155 0.000 1.242 272 S CA -0.683 57.617 58.200 0.166 0.000 1.051 272 S CB 1.375 64.740 63.200 0.273 0.000 0.986 272 S HN 0.490 nan 8.310 nan 0.000 0.502 273 V N 4.689 124.680 119.914 0.129 0.000 3.342 273 V HA 0.231 4.345 4.120 -0.010 0.000 0.322 273 V C 1.146 177.270 176.094 0.051 0.000 1.370 273 V CA 0.329 62.665 62.300 0.060 0.000 1.170 273 V CB -1.964 29.886 31.823 0.045 0.000 1.101 273 V HN 0.959 nan 8.190 nan 0.000 0.442 274 Y N 0.509 120.824 120.300 0.025 0.000 2.207 274 Y HA -0.197 4.347 4.550 -0.010 0.000 0.287 274 Y C 2.381 178.291 175.900 0.016 0.000 1.156 274 Y CA 2.106 60.219 58.100 0.020 0.000 1.182 274 Y CB -0.570 37.900 38.460 0.016 0.000 0.979 274 Y HN 0.403 nan 8.280 nan 0.000 0.521 275 Q N 0.849 120.084 119.800 -0.943 0.000 2.119 275 Q HA -0.135 4.199 4.340 -0.010 0.000 0.201 275 Q C 1.825 177.671 176.000 -0.256 0.000 0.972 275 Q CA 2.077 57.472 55.803 -0.680 0.000 0.847 275 Q CB -0.174 28.152 28.738 -0.686 0.000 0.903 275 Q HN 0.632 nan 8.270 nan 0.000 0.433 276 E N -1.084 119.013 120.200 -0.171 0.000 2.110 276 E HA -0.109 4.235 4.350 -0.010 0.000 0.193 276 E C 1.894 178.487 176.600 -0.012 0.000 0.988 276 E CA 1.286 57.647 56.400 -0.066 0.000 0.804 276 E CB -0.148 29.528 29.700 -0.040 0.000 0.745 276 E HN 0.192 nan 8.360 nan 0.000 0.458 277 V N -0.127 119.785 119.914 -0.004 0.000 2.453 277 V HA -0.249 3.865 4.120 -0.010 0.000 0.247 277 V C 2.250 178.378 176.094 0.057 0.000 1.048 277 V CA 1.364 63.697 62.300 0.056 0.000 1.049 277 V CB -0.449 31.411 31.823 0.062 0.000 0.672 277 V HN 0.408 nan 8.190 nan 0.000 0.457 278 C N 0.555 119.853 119.300 -0.004 0.000 2.425 278 C HA -0.128 4.326 4.460 -0.010 0.000 0.277 278 C C 2.739 177.702 174.990 -0.046 0.000 1.280 278 C CA 1.004 60.000 59.018 -0.036 0.000 1.744 278 C CB -1.386 26.340 27.740 -0.022 0.000 1.989 278 C HN 0.615 nan 8.230 nan 0.000 0.491 279 N N -0.025 118.661 118.700 -0.023 0.000 2.120 279 N HA -0.140 4.594 4.740 -0.010 0.000 0.188 279 N C 1.464 176.988 175.510 0.022 0.000 1.024 279 N CA 1.337 54.381 53.050 -0.010 0.000 0.852 279 N CB -0.657 37.827 38.487 -0.005 0.000 1.003 279 N HN 0.729 nan 8.380 nan 0.000 0.424 280 Y N 1.475 121.742 120.300 -0.056 0.000 2.145 280 Y HA -0.037 4.506 4.550 -0.011 0.000 0.286 280 Y C 2.172 178.041 175.900 -0.051 0.000 1.145 280 Y CA 1.273 59.353 58.100 -0.033 0.000 1.148 280 Y CB -0.432 38.019 38.460 -0.016 0.000 0.981 280 Y HN -0.041 nan 8.280 nan 0.000 0.507 281 I N 0.163 120.608 120.570 -0.208 0.000 2.226 281 I HA -0.337 3.827 4.170 -0.010 0.000 0.245 281 I C 2.488 178.393 176.117 -0.354 0.000 1.100 281 I CA 1.541 62.538 61.300 -0.504 0.000 1.374 281 I CB -0.390 37.215 38.000 -0.658 0.000 1.057 281 I HN 0.194 nan 8.210 nan 0.000 0.413 282 R N 0.561 120.935 120.500 -0.209 0.000 2.091 282 R HA -0.179 4.155 4.340 -0.010 0.000 0.238 282 R C 1.920 178.158 176.300 -0.103 0.000 1.136 282 R CA 1.662 57.687 56.100 -0.125 0.000 0.959 282 R CB -0.415 29.838 30.300 -0.078 0.000 0.856 282 R HN 0.371 nan 8.270 nan 0.000 0.437 283 D N 0.722 121.046 120.400 -0.126 0.000 2.097 283 D HA -0.134 4.500 4.640 -0.010 0.000 0.195 283 D C 1.838 178.073 176.300 -0.110 0.000 0.989 283 D CA 1.151 55.089 54.000 -0.104 0.000 0.827 283 D CB -0.135 40.607 40.800 -0.097 0.000 0.966 283 D HN 0.228 nan 8.370 nan 0.000 0.456 284 I N 0.183 120.644 120.570 -0.182 0.000 2.830 284 I HA -0.105 4.059 4.170 -0.010 0.000 0.263 284 I C 0.092 176.235 176.117 0.043 0.000 1.230 284 I CA 0.367 61.619 61.300 -0.081 0.000 1.480 284 I CB -0.448 37.500 38.000 -0.088 0.000 1.095 284 I HN 0.077 nan 8.210 nan 0.000 0.455 285 D N -0.265 120.157 120.400 0.038 0.000 10.563 285 D HA 0.143 4.777 4.640 -0.010 0.000 0.336 285 D C -0.615 175.767 176.300 0.135 0.000 3.150 285 D CA 0.597 54.630 54.000 0.055 0.000 2.684 285 D CB -0.374 40.447 40.800 0.035 0.000 1.263 285 D HN 0.590 nan 8.370 nan 0.000 0.952 286 A N 0.000 122.873 122.820 0.088 0.000 2.254 286 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 286 A CA 0.000 52.108 52.037 0.119 0.000 0.836 286 A CB 0.000 19.152 19.000 0.253 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486