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 1hzo_1_B DATA FIRST_RESID 27 DATA SEQUENCE NTIEEQLNTL EKYSQGRLGV ALINTEDNSQ IXTYRGEERF AMASTSKVMA DATA SEQUENCE VAAVLKASEK QAGLLDKNIT IKKSDLVAYS PITEKHLTTG MTLAELSAAT DATA SEQUENCE LQYSDNTAMN KILDYLGGPA KVTQFARSIN DVTYRLDRKE PELNTAIHGD DATA SEQUENCE PRDTTSPIAM AKSLQALTLG DALGQSQRQQ LVTWLKGNTT GDNSIKAGLP DATA SEQUENCE KHWVVGDKTG SGXDYGTTND IAVIWPXENH APLILVVYFT QQEQNAKYRK DATA SEQUENCE DIIAKAAEIV TKEISNS 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.510 175.510 0.001 0.000 1.280 27 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 27 N CB 0.000 38.488 38.487 0.002 0.000 1.341 28 T N -0.310 114.249 114.554 0.009 0.000 2.813 28 T HA 0.315 4.670 4.350 0.008 0.000 0.297 28 T C 1.851 176.557 174.700 0.010 0.000 1.036 28 T CA -0.252 61.857 62.100 0.014 0.000 1.044 28 T CB 0.498 69.381 68.868 0.025 0.000 0.993 28 T HN 0.216 nan 8.240 nan 0.000 0.535 29 I N 0.475 121.052 120.570 0.011 0.000 2.208 29 I HA -0.160 4.014 4.170 0.008 0.000 0.245 29 I C 2.802 178.926 176.117 0.012 0.000 1.097 29 I CA 1.974 63.275 61.300 0.002 0.000 1.363 29 I CB -0.530 37.475 38.000 0.008 0.000 1.051 29 I HN 0.843 nan 8.210 nan 0.000 0.413 30 E N 1.688 121.921 120.200 0.055 0.000 2.070 30 E HA -0.272 4.083 4.350 0.008 0.000 0.197 30 E C 1.929 178.588 176.600 0.099 0.000 1.004 30 E CA 1.887 58.360 56.400 0.122 0.000 0.805 30 E CB -0.130 29.646 29.700 0.127 0.000 0.744 30 E HN 0.484 nan 8.360 nan 0.000 0.451 31 E N -0.140 120.095 120.200 0.058 0.000 2.106 31 E HA -0.190 4.165 4.350 0.008 0.000 0.192 31 E C 2.334 178.933 176.600 -0.002 0.000 0.984 31 E CA 1.138 57.564 56.400 0.043 0.000 0.806 31 E CB -0.137 29.582 29.700 0.031 0.000 0.750 31 E HN 0.438 nan 8.360 nan 0.000 0.458 32 Q N 0.411 120.194 119.800 -0.028 0.000 2.124 32 Q HA -0.109 4.236 4.340 0.008 0.000 0.202 32 Q C 2.298 178.228 176.000 -0.117 0.000 0.977 32 Q CA 0.912 56.679 55.803 -0.061 0.000 0.850 32 Q CB -0.011 28.691 28.738 -0.059 0.000 0.901 32 Q HN 0.316 nan 8.270 nan 0.000 0.429 33 L N 0.450 121.560 121.223 -0.188 0.000 2.109 33 L HA -0.148 4.197 4.340 0.008 0.000 0.207 33 L C 2.188 178.757 176.870 -0.503 0.000 1.086 33 L CA 0.867 55.464 54.840 -0.405 0.000 0.760 33 L CB -0.376 41.316 42.059 -0.610 0.000 0.910 33 L HN 0.280 nan 8.230 nan 0.000 0.437 34 N N -0.205 118.321 118.700 -0.290 0.000 2.120 34 N HA -0.172 4.573 4.740 0.008 0.000 0.188 34 N C 1.688 177.205 175.510 0.011 0.000 1.024 34 N CA 1.981 55.018 53.050 -0.022 0.000 0.852 34 N CB -0.045 38.545 38.487 0.173 0.000 1.003 34 N HN 0.070 nan 8.380 nan 0.000 0.424 35 T N 0.640 115.189 114.554 -0.009 0.000 2.746 35 T HA -0.118 4.237 4.350 0.008 0.000 0.267 35 T C 1.741 176.465 174.700 0.040 0.000 1.039 35 T CA 1.115 63.226 62.100 0.019 0.000 1.142 35 T CB -0.404 68.458 68.868 -0.010 0.000 0.866 35 T HN 0.208 nan 8.240 nan 0.000 0.444 36 L N 1.365 122.578 121.223 -0.017 0.000 2.046 36 L HA -0.014 4.331 4.340 0.008 0.000 0.208 36 L C 2.408 179.345 176.870 0.111 0.000 1.077 36 L CA 1.921 56.781 54.840 0.032 0.000 0.747 36 L CB -0.652 41.366 42.059 -0.069 0.000 0.896 36 L HN 0.277 nan 8.230 nan 0.000 0.432 37 E N -0.486 119.741 120.200 0.045 0.000 2.051 37 E HA -0.261 4.094 4.350 0.008 0.000 0.192 37 E C 2.146 178.850 176.600 0.175 0.000 0.991 37 E CA 1.344 57.831 56.400 0.146 0.000 0.799 37 E CB -0.057 29.756 29.700 0.188 0.000 0.748 37 E HN 0.519 nan 8.360 nan 0.000 0.449 38 K N -0.311 120.180 120.400 0.151 0.000 2.103 38 K HA -0.212 4.112 4.320 0.008 0.000 0.207 38 K C 2.184 178.867 176.600 0.139 0.000 1.048 38 K CA 1.587 57.956 56.287 0.136 0.000 0.930 38 K CB -0.384 32.186 32.500 0.118 0.000 0.716 38 K HN 0.321 nan 8.250 nan 0.000 0.444 39 Y N 1.599 121.925 120.300 0.043 0.000 2.242 39 Y HA -0.241 4.314 4.550 0.007 0.000 0.291 39 Y C 2.403 178.335 175.900 0.053 0.000 1.137 39 Y CA 1.744 59.862 58.100 0.031 0.000 1.181 39 Y CB -0.217 38.243 38.460 -0.001 0.000 0.989 39 Y HN 0.080 nan 8.280 nan 0.000 0.527 40 S N -0.518 115.081 115.700 -0.169 0.000 2.453 40 S HA -0.186 4.289 4.470 0.008 0.000 0.231 40 S C 1.184 175.795 174.600 0.020 0.000 1.005 40 S CA 1.001 59.094 58.200 -0.177 0.000 0.949 40 S CB -0.381 62.856 63.200 0.061 0.000 0.774 40 S HN 0.746 nan 8.310 nan 0.000 0.510 41 Q N -0.443 119.392 119.800 0.057 0.000 2.374 41 Q HA -0.140 4.205 4.340 0.008 0.000 0.218 41 Q C 0.540 176.608 176.000 0.113 0.000 0.691 41 Q CA 0.760 56.604 55.803 0.069 0.000 1.340 41 Q CB -2.094 26.653 28.738 0.015 0.000 1.498 41 Q HN 0.772 nan 8.270 nan 0.000 0.739 42 G N 0.291 109.221 108.800 0.215 0.000 3.119 42 G HA2 0.661 4.625 3.960 0.008 0.000 0.206 42 G HA3 0.661 4.625 3.960 0.008 0.000 0.206 42 G C -1.108 173.871 174.900 0.132 0.000 1.313 42 G CA -0.701 44.446 45.100 0.077 0.000 1.010 42 G HN 0.051 nan 8.290 nan 0.000 0.578 43 R N -0.520 119.975 120.500 -0.008 0.000 2.393 43 R HA 0.561 4.906 4.340 0.008 0.000 0.315 43 R C -1.636 174.921 176.300 0.428 0.000 0.952 43 R CA -0.607 55.606 56.100 0.189 0.000 0.842 43 R CB 1.294 31.628 30.300 0.057 0.000 1.163 43 R HN 0.346 nan 8.270 nan 0.000 0.450 44 L N 3.338 124.913 121.223 0.587 0.000 2.329 44 L HA 0.731 5.076 4.340 0.008 0.000 0.279 44 L C -0.683 176.506 176.870 0.531 0.000 1.014 44 L CA -0.056 55.138 54.840 0.590 0.000 0.814 44 L CB 2.066 44.380 42.059 0.426 0.000 1.257 44 L HN 0.724 nan 8.230 nan 0.000 0.424 45 G N 4.306 113.156 108.800 0.083 0.000 2.609 45 G HA2 0.645 4.609 3.960 0.008 0.000 0.308 45 G HA3 0.645 4.609 3.960 0.008 0.000 0.308 45 G C -1.853 172.973 174.900 -0.123 0.000 1.369 45 G CA -0.422 44.580 45.100 -0.163 0.000 0.958 45 G HN 0.552 nan 8.290 nan 0.000 0.499 46 V N 0.555 120.487 119.914 0.030 0.000 2.841 46 V HA 0.877 5.002 4.120 0.008 0.000 0.310 46 V C -0.170 175.914 176.094 -0.017 0.000 1.090 46 V CA -0.795 61.490 62.300 -0.025 0.000 0.930 46 V CB 1.876 33.715 31.823 0.027 0.000 1.014 46 V HN 1.317 nan 8.190 nan 0.000 0.425 47 A N 4.195 126.970 122.820 -0.076 0.000 2.442 47 A HA 0.821 5.146 4.320 0.008 0.000 0.284 47 A C -1.617 175.927 177.584 -0.066 0.000 1.058 47 A CA -0.357 51.648 52.037 -0.053 0.000 0.738 47 A CB 1.326 20.288 19.000 -0.063 0.000 1.242 47 A HN 0.986 nan 8.150 nan 0.000 0.421 48 L N 3.653 124.851 121.223 -0.041 0.000 2.333 48 L HA 0.778 5.123 4.340 0.008 0.000 0.280 48 L C -1.212 175.634 176.870 -0.040 0.000 1.004 48 L CA -0.330 54.481 54.840 -0.048 0.000 0.820 48 L CB 1.081 43.119 42.059 -0.036 0.000 1.247 48 L HN 0.590 nan 8.230 nan 0.000 0.416 49 I N 4.791 125.328 120.570 -0.055 0.000 2.378 49 I HA 0.352 4.526 4.170 0.008 0.000 0.291 49 I C -0.405 175.682 176.117 -0.050 0.000 0.992 49 I CA -0.593 60.680 61.300 -0.045 0.000 1.154 49 I CB 1.573 39.543 38.000 -0.051 0.000 1.315 49 I HN 0.598 nan 8.210 nan 0.000 0.448 50 N N 4.573 123.259 118.700 -0.024 0.000 2.462 50 N HA 0.076 4.821 4.740 0.008 0.000 0.242 50 N C 0.955 176.466 175.510 0.000 0.000 1.010 50 N CA -0.225 52.827 53.050 0.003 0.000 0.939 50 N CB 1.226 39.738 38.487 0.042 0.000 1.127 50 N HN 0.705 nan 8.380 nan 0.000 0.509 51 T N -0.177 114.365 114.554 -0.021 0.000 3.155 51 T HA -0.068 4.287 4.350 0.008 0.000 0.264 51 T C 1.200 175.883 174.700 -0.029 0.000 1.160 51 T CA 0.683 62.764 62.100 -0.032 0.000 1.075 51 T CB -0.018 68.817 68.868 -0.055 0.000 0.921 51 T HN 0.611 nan 8.240 nan 0.000 0.533 52 E N 2.055 122.244 120.200 -0.018 0.000 2.110 52 E HA -0.175 4.180 4.350 0.008 0.000 0.193 52 E C 1.109 177.682 176.600 -0.044 0.000 0.988 52 E CA 1.547 57.906 56.400 -0.069 0.000 0.804 52 E CB 0.098 29.726 29.700 -0.121 0.000 0.745 52 E HN 0.831 nan 8.360 nan 0.000 0.458 53 D N -2.365 118.024 120.400 -0.019 0.000 2.567 53 D HA 0.009 4.654 4.640 0.008 0.000 0.268 53 D C -0.282 176.013 176.300 -0.009 0.000 1.448 53 D CA -0.182 53.809 54.000 -0.014 0.000 0.811 53 D CB -1.054 39.741 40.800 -0.008 0.000 1.192 53 D HN 0.224 nan 8.370 nan 0.000 0.488 54 N N 0.401 119.095 118.700 -0.010 0.000 2.741 54 N HA -0.191 4.554 4.740 0.008 0.000 0.251 54 N C -0.361 175.145 175.510 -0.006 0.000 1.112 54 N CA 0.721 53.764 53.050 -0.012 0.000 0.750 54 N CB -0.939 37.540 38.487 -0.013 0.000 1.119 54 N HN 0.520 nan 8.380 nan 0.000 0.561 55 S N 0.427 116.128 115.700 0.000 0.000 2.603 55 S HA 0.379 4.854 4.470 0.008 0.000 0.268 55 S C -0.013 174.588 174.600 0.002 0.000 1.317 55 S CA -0.387 57.815 58.200 0.004 0.000 1.012 55 S CB 1.713 64.920 63.200 0.012 0.000 0.926 55 S HN 0.319 nan 8.310 nan 0.000 0.539 56 Q N 0.419 120.221 119.800 0.004 0.000 2.421 56 Q HA 0.791 5.136 4.340 0.008 0.000 0.280 56 Q C -1.164 174.842 176.000 0.011 0.000 1.085 56 Q CA -0.981 54.823 55.803 0.002 0.000 0.807 56 Q CB 1.452 30.190 28.738 0.000 0.000 1.405 56 Q HN 0.713 nan 8.270 nan 0.000 0.419 60 Y N 1.577 121.894 120.300 0.027 0.000 2.332 60 Y HA 0.588 5.142 4.550 0.007 0.000 0.325 60 Y C 0.702 176.661 175.900 0.098 0.000 1.054 60 Y CA -0.702 57.431 58.100 0.055 0.000 1.119 60 Y CB 1.340 39.829 38.460 0.049 0.000 1.168 60 Y HN 1.010 nan 8.280 nan 0.000 0.439 61 R N 2.791 123.145 120.500 -0.243 0.000 3.516 61 R HA -0.230 4.114 4.340 0.008 0.000 0.271 61 R C 1.211 177.597 176.300 0.144 0.000 1.098 61 R CA 0.786 56.867 56.100 -0.031 0.000 0.732 61 R CB -1.571 28.807 30.300 0.130 0.000 1.152 61 R HN 0.996 nan 8.270 nan 0.000 0.455 62 G N 0.652 109.498 108.800 0.077 0.000 2.470 62 G HA2 -0.237 3.728 3.960 0.008 0.000 0.220 62 G HA3 -0.237 3.728 3.960 0.008 0.000 0.220 62 G C 1.145 176.113 174.900 0.112 0.000 1.121 62 G CA 0.548 45.703 45.100 0.092 0.000 0.766 62 G HN 0.354 nan 8.290 nan 0.000 0.553 63 E N 0.464 120.720 120.200 0.093 0.000 2.472 63 E HA 0.085 4.439 4.350 0.008 0.000 0.196 63 E C 0.531 177.189 176.600 0.096 0.000 1.033 63 E CA -0.039 56.409 56.400 0.081 0.000 0.886 63 E CB 0.392 30.115 29.700 0.038 0.000 0.944 63 E HN 0.571 nan 8.360 nan 0.000 0.492 64 E N 1.531 121.813 120.200 0.137 0.000 2.383 64 E HA 0.169 4.524 4.350 0.008 0.000 0.264 64 E C 0.023 176.699 176.600 0.127 0.000 1.050 64 E CA -0.070 56.368 56.400 0.065 0.000 0.896 64 E CB 0.976 30.664 29.700 -0.021 0.000 0.982 64 E HN -0.103 nan 8.360 nan 0.000 0.424 65 R N 1.775 122.245 120.500 -0.050 0.000 2.390 65 R HA 0.361 4.705 4.340 0.008 0.000 0.291 65 R C -0.809 175.367 176.300 -0.207 0.000 1.070 65 R CA -0.055 56.033 56.100 -0.021 0.000 1.014 65 R CB 0.510 30.765 30.300 -0.075 0.000 1.007 65 R HN 0.320 nan 8.270 nan 0.000 0.466 66 F N 0.121 119.990 119.950 -0.134 0.000 2.576 66 F HA 0.405 4.936 4.527 0.007 0.000 0.313 66 F C 0.137 175.721 175.800 -0.359 0.000 1.078 66 F CA -1.026 56.830 58.000 -0.241 0.000 0.921 66 F CB 1.679 40.523 39.000 -0.260 0.000 1.232 66 F HN 0.502 nan 8.300 nan 0.000 0.459 67 A N 3.547 126.279 122.820 -0.146 0.000 2.492 67 A HA 0.300 4.625 4.320 0.008 0.000 0.254 67 A C 0.859 178.267 177.584 -0.293 0.000 1.091 67 A CA -0.132 51.796 52.037 -0.182 0.000 0.768 67 A CB 0.197 19.125 19.000 -0.121 0.000 1.028 67 A HN 0.971 nan 8.150 nan 0.000 0.498 68 M N 2.392 121.825 119.600 -0.279 0.000 2.288 68 M HA 0.147 4.632 4.480 0.008 0.000 0.266 68 M C 1.538 177.777 176.300 -0.101 0.000 1.072 68 M CA 1.290 56.428 55.300 -0.270 0.000 1.132 68 M CB -0.734 31.776 32.600 -0.149 0.000 1.386 68 M HN 1.145 nan 8.290 nan 0.000 0.432 69 A N 0.256 123.039 122.820 -0.062 0.000 5.821 69 A HA -0.299 4.026 4.320 0.008 0.000 0.282 69 A C 1.320 178.917 177.584 0.023 0.000 2.032 69 A CA 1.187 53.220 52.037 -0.007 0.000 0.715 69 A CB -1.900 17.103 19.000 0.006 0.000 1.178 69 A HN 0.366 nan 8.150 nan 0.000 0.370 70 S N 0.135 115.855 115.700 0.034 0.000 2.500 70 S HA -0.062 4.412 4.470 0.008 0.000 0.239 70 S C 1.916 176.565 174.600 0.082 0.000 0.989 70 S CA 2.164 60.395 58.200 0.052 0.000 0.951 70 S CB -0.809 62.413 63.200 0.036 0.000 0.759 70 S HN 1.697 nan 8.310 nan 0.000 0.523 71 T N 0.276 114.894 114.554 0.107 0.000 3.007 71 T HA -0.071 4.284 4.350 0.008 0.000 0.270 71 T C 1.835 176.650 174.700 0.192 0.000 1.107 71 T CA 1.218 63.415 62.100 0.160 0.000 1.118 71 T CB -0.523 68.502 68.868 0.261 0.000 0.889 71 T HN 0.466 nan 8.240 nan 0.000 0.506 72 S N 1.463 117.264 115.700 0.168 0.000 2.474 72 S HA -0.009 4.466 4.470 0.008 0.000 0.235 72 S C 1.872 176.620 174.600 0.247 0.000 0.997 72 S CA 0.384 58.731 58.200 0.245 0.000 0.949 72 S CB -0.458 62.816 63.200 0.123 0.000 0.766 72 S HN 0.607 nan 8.310 nan 0.000 0.517 73 K N 0.882 121.375 120.400 0.155 0.000 2.209 73 K HA 0.029 4.354 4.320 0.008 0.000 0.204 73 K C 1.908 178.571 176.600 0.106 0.000 1.048 73 K CA 1.126 57.480 56.287 0.112 0.000 0.940 73 K CB -0.441 32.100 32.500 0.069 0.000 0.729 73 K HN 0.278 nan 8.250 nan 0.000 0.451 74 V N 1.254 121.246 119.914 0.130 0.000 2.295 74 V HA -0.273 3.852 4.120 0.008 0.000 0.246 74 V C 2.270 178.430 176.094 0.110 0.000 1.049 74 V CA 1.715 64.087 62.300 0.121 0.000 1.024 74 V CB -0.329 31.574 31.823 0.132 0.000 0.648 74 V HN 0.331 nan 8.190 nan 0.000 0.447 75 M N 0.512 120.177 119.600 0.109 0.000 2.159 75 M HA -0.051 4.433 4.480 0.008 0.000 0.263 75 M C 2.013 178.333 176.300 0.032 0.000 1.063 75 M CA 1.997 57.318 55.300 0.035 0.000 1.110 75 M CB -0.652 31.749 32.600 -0.331 0.000 1.374 75 M HN 0.278 nan 8.290 nan 0.000 0.411 76 A N -1.089 121.769 122.820 0.063 0.000 1.877 76 A HA -0.096 4.229 4.320 0.008 0.000 0.216 76 A C 2.145 179.710 177.584 -0.031 0.000 1.186 76 A CA 1.950 54.005 52.037 0.031 0.000 0.620 76 A CB -1.200 17.843 19.000 0.072 0.000 0.822 76 A HN 0.344 nan 8.150 nan 0.000 0.443 77 V N -0.086 119.824 119.914 -0.007 0.000 2.407 77 V HA -0.226 3.899 4.120 0.008 0.000 0.248 77 V C 3.011 179.095 176.094 -0.017 0.000 1.055 77 V CA 1.782 64.076 62.300 -0.009 0.000 1.049 77 V CB -1.142 30.687 31.823 0.009 0.000 0.662 77 V HN 0.615 nan 8.190 nan 0.000 0.455 78 A N 0.051 122.840 122.820 -0.052 0.000 1.933 78 A HA -0.104 4.221 4.320 0.008 0.000 0.218 78 A C 2.433 179.644 177.584 -0.622 0.000 1.175 78 A CA 1.941 53.894 52.037 -0.141 0.000 0.628 78 A CB -0.677 18.371 19.000 0.081 0.000 0.814 78 A HN 0.561 nan 8.150 nan 0.000 0.444 79 A N -0.554 121.763 122.820 -0.838 0.000 1.902 79 A HA -0.006 4.319 4.320 0.008 0.000 0.217 79 A C 2.221 179.564 177.584 -0.401 0.000 1.181 79 A CA 1.795 53.229 52.037 -1.005 0.000 0.623 79 A CB -0.862 17.835 19.000 -0.506 0.000 0.818 79 A HN 0.379 nan 8.150 nan 0.000 0.443 80 V N 0.030 119.839 119.914 -0.175 0.000 2.358 80 V HA -0.239 3.885 4.120 0.008 0.000 0.246 80 V C 2.554 178.637 176.094 -0.018 0.000 1.047 80 V CA 1.874 64.165 62.300 -0.014 0.000 1.035 80 V CB -0.734 31.095 31.823 0.010 0.000 0.658 80 V HN 0.569 nan 8.190 nan 0.000 0.452 81 L N -0.029 121.179 121.223 -0.026 0.000 2.046 81 L HA -0.205 4.140 4.340 0.008 0.000 0.208 81 L C 2.615 179.475 176.870 -0.018 0.000 1.077 81 L CA 1.722 56.571 54.840 0.014 0.000 0.747 81 L CB -0.574 41.513 42.059 0.048 0.000 0.896 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 K N 0.799 121.146 120.400 -0.087 0.000 2.057 82 K HA -0.131 4.193 4.320 0.008 0.000 0.207 82 K C 1.969 178.575 176.600 0.009 0.000 1.049 82 K CA 1.692 57.967 56.287 -0.021 0.000 0.931 82 K CB -0.383 32.099 32.500 -0.031 0.000 0.714 82 K HN 0.215 nan 8.250 nan 0.000 0.440 83 A N 0.258 123.076 122.820 -0.004 0.000 1.969 83 A HA -0.117 4.208 4.320 0.008 0.000 0.218 83 A C 2.117 179.734 177.584 0.054 0.000 1.169 83 A CA 1.971 54.038 52.037 0.049 0.000 0.635 83 A CB -0.927 18.138 19.000 0.107 0.000 0.810 83 A HN 0.550 nan 8.150 nan 0.000 0.445 84 S N -0.195 115.527 115.700 0.037 0.000 2.474 84 S HA -0.113 4.361 4.470 0.008 0.000 0.235 84 S C 1.397 176.010 174.600 0.022 0.000 0.997 84 S CA 1.152 59.369 58.200 0.027 0.000 0.949 84 S CB -0.375 62.836 63.200 0.018 0.000 0.766 84 S HN 0.670 nan 8.310 nan 0.000 0.517 85 E N 0.852 121.067 120.200 0.025 0.000 2.204 85 E HA -0.026 4.329 4.350 0.008 0.000 0.194 85 E C 1.669 178.284 176.600 0.025 0.000 0.989 85 E CA 0.748 57.162 56.400 0.023 0.000 0.824 85 E CB 0.096 29.815 29.700 0.031 0.000 0.756 85 E HN 0.398 nan 8.360 nan 0.000 0.477 86 K N 0.034 120.453 120.400 0.031 0.000 2.370 86 K HA 0.135 4.459 4.320 0.008 0.000 0.194 86 K C 0.224 176.842 176.600 0.030 0.000 1.070 86 K CA 0.328 56.633 56.287 0.030 0.000 0.998 86 K CB 0.730 33.251 32.500 0.035 0.000 0.911 86 K HN 0.086 nan 8.250 nan 0.000 0.533 87 Q N 0.951 120.771 119.800 0.035 0.000 2.394 87 Q HA 0.431 4.776 4.340 0.008 0.000 0.259 87 Q C -0.961 175.053 176.000 0.022 0.000 1.021 87 Q CA -0.473 55.351 55.803 0.034 0.000 0.805 87 Q CB 1.811 30.581 28.738 0.054 0.000 1.226 87 Q HN 0.093 nan 8.270 nan 0.000 0.476 88 A N 1.512 124.341 122.820 0.016 0.000 2.511 88 A HA 0.429 4.754 4.320 0.008 0.000 0.242 88 A C 1.316 178.903 177.584 0.005 0.000 1.069 88 A CA 0.865 52.907 52.037 0.008 0.000 0.763 88 A CB -0.282 18.722 19.000 0.007 0.000 1.001 88 A HN 1.055 nan 8.150 nan 0.000 0.498 89 G N 0.975 109.775 108.800 -0.000 0.000 2.189 89 G HA2 -0.259 3.705 3.960 0.008 0.000 0.267 89 G HA3 -0.259 3.705 3.960 0.008 0.000 0.267 89 G C 0.824 175.715 174.900 -0.015 0.000 0.975 89 G CA 0.824 45.922 45.100 -0.005 0.000 0.644 89 G HN 1.544 nan 8.290 nan 0.000 0.537 90 L N 0.491 121.705 121.223 -0.016 0.000 2.043 90 L HA 0.035 4.379 4.340 0.008 0.000 0.212 90 L C 2.698 179.520 176.870 -0.081 0.000 1.075 90 L CA 2.617 57.428 54.840 -0.047 0.000 0.752 90 L CB -0.415 41.628 42.059 -0.027 0.000 0.891 90 L HN 0.436 nan 8.230 nan 0.000 0.432 91 L N -0.766 120.436 121.223 -0.034 0.000 2.353 91 L HA -0.162 4.183 4.340 0.008 0.000 0.220 91 L C 1.280 178.139 176.870 -0.018 0.000 1.133 91 L CA 0.897 55.732 54.840 -0.008 0.000 0.798 91 L CB -0.650 41.446 42.059 0.062 0.000 0.922 91 L HN 0.343 nan 8.230 nan 0.000 0.445 92 D N -0.270 120.116 120.400 -0.024 0.000 2.340 92 D HA 0.007 4.652 4.640 0.008 0.000 0.217 92 D C 0.728 177.005 176.300 -0.039 0.000 1.081 92 D CA 0.189 54.176 54.000 -0.021 0.000 0.842 92 D CB 0.321 41.117 40.800 -0.008 0.000 0.934 92 D HN 0.179 nan 8.370 nan 0.000 0.511 93 K N 1.805 122.164 120.400 -0.068 0.000 2.412 93 K HA 0.020 4.345 4.320 0.008 0.000 0.284 93 K C -0.000 176.553 176.600 -0.078 0.000 1.046 93 K CA -0.315 55.927 56.287 -0.075 0.000 0.999 93 K CB 0.394 32.821 32.500 -0.121 0.000 0.941 93 K HN -0.187 nan 8.250 nan 0.000 0.474 94 N N 4.539 123.212 118.700 -0.045 0.000 2.488 94 N HA 0.120 4.865 4.740 0.008 0.000 0.274 94 N C -0.965 174.525 175.510 -0.033 0.000 1.111 94 N CA -0.348 52.680 53.050 -0.037 0.000 0.974 94 N CB 0.507 38.984 38.487 -0.016 0.000 1.089 94 N HN 0.361 nan 8.380 nan 0.000 0.465 95 I N 1.994 122.542 120.570 -0.038 0.000 2.433 95 I HA 0.190 4.365 4.170 0.008 0.000 0.292 95 I C 0.694 176.807 176.117 -0.007 0.000 1.001 95 I CA -0.602 60.686 61.300 -0.019 0.000 1.119 95 I CB 1.000 38.982 38.000 -0.030 0.000 1.289 95 I HN 0.504 nan 8.210 nan 0.000 0.438 96 T N 7.008 121.566 114.554 0.007 0.000 2.907 96 T HA 0.579 4.933 4.350 0.008 0.000 0.298 96 T C -0.243 174.463 174.700 0.010 0.000 1.017 96 T CA -0.161 61.945 62.100 0.010 0.000 1.118 96 T CB 0.165 69.041 68.868 0.013 0.000 0.948 96 T HN 0.363 nan 8.240 nan 0.000 0.531 97 I N 5.060 125.637 120.570 0.012 0.000 2.382 97 I HA 0.376 4.550 4.170 0.008 0.000 0.286 97 I C 0.388 176.511 176.117 0.010 0.000 1.002 97 I CA -0.899 60.407 61.300 0.011 0.000 1.135 97 I CB 1.608 39.616 38.000 0.013 0.000 1.288 97 I HN 0.521 nan 8.210 nan 0.000 0.448 98 K N 5.084 125.490 120.400 0.009 0.000 2.098 98 K HA 0.345 4.670 4.320 0.008 0.000 0.257 98 K C 0.668 177.271 176.600 0.005 0.000 0.999 98 K CA -0.734 55.557 56.287 0.007 0.000 0.924 98 K CB 1.556 34.060 32.500 0.008 0.000 1.028 98 K HN 0.424 nan 8.250 nan 0.000 0.466 99 K N 0.534 120.936 120.400 0.002 0.000 2.063 99 K HA -0.158 4.166 4.320 0.008 0.000 0.208 99 K C 1.978 178.580 176.600 0.002 0.000 1.048 99 K CA 1.988 58.275 56.287 0.000 0.000 0.928 99 K CB -0.107 32.392 32.500 -0.001 0.000 0.713 99 K HN 0.640 nan 8.250 nan 0.000 0.442 100 S N 1.009 116.712 115.700 0.004 0.000 2.507 100 S HA -0.116 4.358 4.470 0.008 0.000 0.235 100 S C 1.147 175.752 174.600 0.008 0.000 0.988 100 S CA 1.136 59.340 58.200 0.006 0.000 0.944 100 S CB -0.093 63.110 63.200 0.006 0.000 0.762 100 S HN 0.160 nan 8.310 nan 0.000 0.526 101 D N 1.359 121.763 120.400 0.007 0.000 2.289 101 D HA 0.176 4.820 4.640 0.008 0.000 0.207 101 D C 0.499 176.803 176.300 0.008 0.000 0.966 101 D CA 0.166 54.171 54.000 0.009 0.000 0.868 101 D CB -0.191 40.614 40.800 0.008 0.000 0.943 101 D HN 0.428 nan 8.370 nan 0.000 0.514 102 L N 1.934 123.159 121.223 0.004 0.000 2.534 102 L HA 0.060 4.404 4.340 0.008 0.000 0.271 102 L C 0.601 177.476 176.870 0.009 0.000 1.178 102 L CA -0.221 54.620 54.840 0.001 0.000 0.907 102 L CB 0.394 42.450 42.059 -0.004 0.000 1.164 102 L HN -0.150 nan 8.230 nan 0.000 0.482 103 V N 1.005 120.927 119.914 0.013 0.000 3.204 103 V HA 0.822 4.946 4.120 0.008 0.000 0.316 103 V C 0.416 176.533 176.094 0.039 0.000 1.160 103 V CA -1.138 61.178 62.300 0.027 0.000 1.044 103 V CB 1.521 33.364 31.823 0.034 0.000 1.136 103 V HN 0.781 nan 8.190 nan 0.000 0.455 104 A N 0.176 123.032 122.820 0.060 0.000 2.565 104 A HA 0.370 4.695 4.320 0.008 0.000 0.237 104 A C -0.017 177.663 177.584 0.159 0.000 1.053 104 A CA 0.535 52.630 52.037 0.096 0.000 0.755 104 A CB -1.189 17.870 19.000 0.098 0.000 0.980 104 A HN 1.975 nan 8.150 nan 0.000 0.506 105 Y N 1.328 121.641 120.300 0.023 0.000 2.900 105 Y HA -0.216 4.339 4.550 0.007 0.000 0.132 105 Y C 0.197 176.110 175.900 0.022 0.000 1.815 105 Y CA 1.147 59.263 58.100 0.026 0.000 1.009 105 Y CB -1.326 37.155 38.460 0.034 0.000 1.622 105 Y HN 0.685 nan 8.280 nan 0.000 0.332 106 S N 5.819 121.330 115.700 -0.315 0.000 2.300 106 S HA 0.200 4.674 4.470 0.008 0.000 0.172 106 S C -1.290 173.129 174.600 -0.302 0.000 1.484 106 S CA -0.127 57.928 58.200 -0.241 0.000 1.265 106 S CB 1.125 64.265 63.200 -0.100 0.000 1.313 106 S HN 0.529 nan 8.310 nan 0.000 0.387 107 P HA -0.099 nan 4.420 nan 0.000 0.218 107 P C 1.023 178.179 177.300 -0.240 0.000 1.148 107 P CA 1.018 63.894 63.100 -0.373 0.000 0.822 107 P CB 0.094 31.516 31.700 -0.463 0.000 0.784 108 I N 0.050 120.486 120.570 -0.223 0.000 2.512 108 I HA -0.070 4.104 4.170 0.008 0.000 0.247 108 I C 2.571 178.697 176.117 0.015 0.000 1.094 108 I CA 1.919 63.138 61.300 -0.134 0.000 1.427 108 I CB -2.263 35.608 38.000 -0.215 0.000 1.149 108 I HN 0.069 nan 8.210 nan 0.000 0.438 109 T N 0.640 115.164 114.554 -0.049 0.000 2.788 109 T HA -0.210 4.145 4.350 0.008 0.000 0.268 109 T C 1.521 176.245 174.700 0.039 0.000 1.044 109 T CA 1.451 63.549 62.100 -0.003 0.000 1.139 109 T CB -0.795 68.046 68.868 -0.044 0.000 0.867 109 T HN 0.594 nan 8.240 nan 0.000 0.454 110 E N 1.617 121.808 120.200 -0.014 0.000 2.333 110 E HA -0.132 4.223 4.350 0.008 0.000 0.198 110 E C 1.749 178.332 176.600 -0.027 0.000 1.007 110 E CA 0.773 57.158 56.400 -0.026 0.000 0.845 110 E CB -0.300 29.366 29.700 -0.056 0.000 0.766 110 E HN 0.495 nan 8.360 nan 0.000 0.507 111 K N -0.121 120.272 120.400 -0.011 0.000 2.374 111 K HA 0.096 4.421 4.320 0.008 0.000 0.196 111 K C -0.080 176.336 176.600 -0.307 0.000 1.023 111 K CA 0.125 56.329 56.287 -0.139 0.000 1.103 111 K CB 0.341 32.727 32.500 -0.191 0.000 0.848 111 K HN 0.243 nan 8.250 nan 0.000 0.528 112 H N -0.102 118.934 119.070 -0.057 0.000 2.492 112 H HA 0.204 4.765 4.556 0.008 0.000 0.264 112 H C 1.010 176.316 175.328 -0.037 0.000 1.150 112 H CA -0.208 55.812 56.048 -0.047 0.000 0.962 112 H CB 0.203 29.934 29.762 -0.051 0.000 1.766 112 H HN -0.047 nan 8.280 nan 0.000 0.589 113 L N -0.032 121.207 121.223 0.028 0.000 2.141 113 L HA -0.135 4.210 4.340 0.008 0.000 0.209 113 L C 2.412 179.289 176.870 0.010 0.000 1.094 113 L CA 1.903 56.752 54.840 0.016 0.000 0.763 113 L CB -0.333 41.723 42.059 -0.004 0.000 0.908 113 L HN 0.490 nan 8.230 nan 0.000 0.437 114 T N -4.543 110.009 114.554 -0.005 0.000 2.896 114 T HA -0.115 4.240 4.350 0.008 0.000 0.263 114 T C 1.798 176.503 174.700 0.008 0.000 1.050 114 T CA 1.293 63.389 62.100 -0.006 0.000 1.140 114 T CB -0.489 68.365 68.868 -0.023 0.000 0.877 114 T HN 0.410 nan 8.240 nan 0.000 0.457 115 T N -1.639 112.929 114.554 0.024 0.000 3.044 115 T HA 0.493 4.847 4.350 0.008 0.000 0.255 115 T C 1.446 176.179 174.700 0.056 0.000 1.073 115 T CA 0.531 62.658 62.100 0.045 0.000 1.125 115 T CB -0.707 68.204 68.868 0.072 0.000 0.908 115 T HN 1.177 nan 8.240 nan 0.000 0.480 116 G N 1.174 110.017 108.800 0.072 0.000 2.782 116 G HA2 -0.034 3.931 3.960 0.008 0.000 0.228 116 G HA3 -0.034 3.931 3.960 0.008 0.000 0.228 116 G C -0.759 174.153 174.900 0.020 0.000 1.372 116 G CA -0.237 44.887 45.100 0.040 0.000 0.862 116 G HN 0.668 nan 8.290 nan 0.000 0.547 117 M N 0.438 120.012 119.600 -0.043 0.000 2.484 117 M HA 0.482 4.966 4.480 0.008 0.000 0.289 117 M C 0.610 176.853 176.300 -0.094 0.000 1.206 117 M CA -0.313 54.921 55.300 -0.111 0.000 0.892 117 M CB 2.691 35.167 32.600 -0.207 0.000 1.712 117 M HN 1.148 nan 8.290 nan 0.000 0.462 118 T N -1.052 113.446 114.554 -0.093 0.000 2.828 118 T HA 0.395 4.750 4.350 0.008 0.000 0.290 118 T C 1.040 175.672 174.700 -0.114 0.000 1.019 118 T CA -0.718 61.331 62.100 -0.085 0.000 1.031 118 T CB 0.694 69.530 68.868 -0.053 0.000 1.001 118 T HN 0.654 nan 8.240 nan 0.000 0.531 119 L N 0.925 122.067 121.223 -0.135 0.000 2.191 119 L HA -0.029 4.316 4.340 0.008 0.000 0.212 119 L C 3.068 179.867 176.870 -0.118 0.000 1.103 119 L CA 1.438 56.179 54.840 -0.166 0.000 0.769 119 L CB -0.903 41.007 42.059 -0.250 0.000 0.908 119 L HN 0.959 nan 8.230 nan 0.000 0.438 120 A N 0.006 122.808 122.820 -0.031 0.000 1.872 120 A HA -0.184 4.141 4.320 0.008 0.000 0.214 120 A C 2.155 179.698 177.584 -0.069 0.000 1.187 120 A CA 1.373 53.464 52.037 0.089 0.000 0.614 120 A CB -0.329 18.795 19.000 0.207 0.000 0.826 120 A HN 0.431 nan 8.150 nan 0.000 0.442 121 E N -0.057 120.093 120.200 -0.084 0.000 2.106 121 E HA -0.120 4.234 4.350 0.008 0.000 0.192 121 E C 1.908 178.378 176.600 -0.216 0.000 0.984 121 E CA 1.016 57.332 56.400 -0.139 0.000 0.806 121 E CB -0.284 29.321 29.700 -0.158 0.000 0.750 121 E HN 0.606 nan 8.360 nan 0.000 0.458 122 L N 0.663 121.758 121.223 -0.212 0.000 2.056 122 L HA -0.155 4.189 4.340 0.008 0.000 0.207 122 L C 2.517 179.221 176.870 -0.277 0.000 1.078 122 L CA 0.843 55.559 54.840 -0.207 0.000 0.749 122 L CB -0.244 41.720 42.059 -0.159 0.000 0.901 122 L HN 0.052 nan 8.230 nan 0.000 0.433 123 S N -0.026 115.423 115.700 -0.418 0.000 2.356 123 S HA -0.160 4.315 4.470 0.008 0.000 0.223 123 S C 2.200 176.285 174.600 -0.857 0.000 1.032 123 S CA 1.208 59.004 58.200 -0.674 0.000 1.005 123 S CB -0.315 62.241 63.200 -1.073 0.000 0.867 123 S HN 0.489 nan 8.310 nan 0.000 0.449 124 A N 1.639 123.892 122.820 -0.945 0.000 1.902 124 A HA 0.102 4.426 4.320 0.008 0.000 0.217 124 A C 2.359 179.804 177.584 -0.232 0.000 1.181 124 A CA 1.739 53.360 52.037 -0.694 0.000 0.623 124 A CB -1.117 17.691 19.000 -0.321 0.000 0.818 124 A HN 0.511 nan 8.150 nan 0.000 0.443 125 A N -1.634 121.090 122.820 -0.159 0.000 1.877 125 A HA -0.120 4.204 4.320 0.008 0.000 0.216 125 A C 2.379 179.978 177.584 0.025 0.000 1.186 125 A CA 2.383 54.416 52.037 -0.006 0.000 0.620 125 A CB -1.256 17.683 19.000 -0.101 0.000 0.822 125 A HN 0.433 nan 8.150 nan 0.000 0.443 126 T N -0.700 113.809 114.554 -0.075 0.000 2.904 126 T HA 0.033 4.387 4.350 0.008 0.000 0.267 126 T C 1.720 176.410 174.700 -0.018 0.000 1.059 126 T CA 1.309 63.391 62.100 -0.030 0.000 1.137 126 T CB -0.332 68.501 68.868 -0.058 0.000 0.879 126 T HN 0.353 nan 8.240 nan 0.000 0.467 127 L N 0.029 121.201 121.223 -0.084 0.000 2.127 127 L HA 0.088 4.432 4.340 0.008 0.000 0.203 127 L C 2.718 179.571 176.870 -0.028 0.000 1.080 127 L CA 0.979 55.791 54.840 -0.045 0.000 0.768 127 L CB -0.304 41.716 42.059 -0.065 0.000 0.924 127 L HN 0.248 nan 8.230 nan 0.000 0.444 128 Q N -1.527 118.242 119.800 -0.052 0.000 2.398 128 Q HA -0.037 4.307 4.340 0.008 0.000 0.204 128 Q C 0.919 176.685 176.000 -0.391 0.000 0.932 128 Q CA 0.937 56.634 55.803 -0.176 0.000 0.916 128 Q CB 0.422 29.054 28.738 -0.176 0.000 1.024 128 Q HN 0.510 nan 8.270 nan 0.000 0.504 129 Y N -1.469 118.852 120.300 0.035 0.000 2.448 129 Y HA 0.223 4.777 4.550 0.007 0.000 0.257 129 Y C 0.742 176.741 175.900 0.166 0.000 1.089 129 Y CA -0.147 58.010 58.100 0.095 0.000 1.245 129 Y CB 1.296 39.795 38.460 0.065 0.000 1.282 129 Y HN -0.169 nan 8.280 nan 0.000 0.529 130 S N 1.529 117.352 115.700 0.205 0.000 3.748 130 S HA -0.207 4.268 4.470 0.008 0.000 0.329 130 S C -0.262 174.485 174.600 0.246 0.000 1.104 130 S CA 0.528 58.834 58.200 0.175 0.000 0.954 130 S CB -1.354 61.924 63.200 0.130 0.000 0.910 130 S HN 0.565 nan 8.310 nan 0.000 0.494 131 D N 1.011 121.519 120.400 0.180 0.000 2.412 131 D HA 0.083 4.727 4.640 0.008 0.000 0.257 131 D C 1.295 177.639 176.300 0.073 0.000 1.217 131 D CA -0.006 54.044 54.000 0.084 0.000 0.897 131 D CB 0.326 41.120 40.800 -0.010 0.000 1.132 131 D HN 0.427 nan 8.370 nan 0.000 0.493 132 N N 2.383 121.140 118.700 0.095 0.000 2.300 132 N HA -0.099 4.645 4.740 0.008 0.000 0.179 132 N C 1.505 177.036 175.510 0.036 0.000 1.016 132 N CA 0.808 53.904 53.050 0.076 0.000 0.876 132 N CB -0.031 38.517 38.487 0.102 0.000 0.979 132 N HN 0.432 nan 8.380 nan 0.000 0.432 133 T N 1.238 115.801 114.554 0.014 0.000 2.821 133 T HA -0.027 4.327 4.350 0.008 0.000 0.267 133 T C 2.009 176.705 174.700 -0.008 0.000 1.046 133 T CA 1.166 63.267 62.100 0.002 0.000 1.139 133 T CB -0.216 68.645 68.868 -0.012 0.000 0.871 133 T HN 0.304 nan 8.240 nan 0.000 0.454 134 A N 1.503 124.309 122.820 -0.023 0.000 1.940 134 A HA -0.132 4.193 4.320 0.008 0.000 0.219 134 A C 2.231 179.799 177.584 -0.026 0.000 1.176 134 A CA 2.021 54.032 52.037 -0.043 0.000 0.631 134 A CB -0.653 18.306 19.000 -0.069 0.000 0.814 134 A HN 0.461 nan 8.150 nan 0.000 0.446 135 M N 0.507 120.105 119.600 -0.003 0.000 2.099 135 M HA -0.104 4.380 4.480 0.008 0.000 0.262 135 M C 1.394 177.708 176.300 0.024 0.000 1.067 135 M CA 2.138 57.446 55.300 0.013 0.000 1.124 135 M CB -0.807 31.813 32.600 0.033 0.000 1.353 135 M HN 0.352 nan 8.290 nan 0.000 0.410 136 N N 0.407 119.121 118.700 0.025 0.000 2.149 136 N HA -0.139 4.605 4.740 0.008 0.000 0.188 136 N C 1.521 177.050 175.510 0.030 0.000 1.019 136 N CA 1.222 54.289 53.050 0.029 0.000 0.857 136 N CB -0.368 38.135 38.487 0.025 0.000 0.997 136 N HN 0.344 nan 8.380 nan 0.000 0.426 137 K N 0.759 121.172 120.400 0.021 0.000 2.148 137 K HA 0.058 4.382 4.320 0.008 0.000 0.204 137 K C 2.089 178.723 176.600 0.057 0.000 1.050 137 K CA 0.412 56.716 56.287 0.029 0.000 0.942 137 K CB -0.356 32.147 32.500 0.004 0.000 0.724 137 K HN 0.306 nan 8.250 nan 0.000 0.446 138 I N 0.898 121.494 120.570 0.043 0.000 2.252 138 I HA -0.248 3.927 4.170 0.008 0.000 0.245 138 I C 2.166 178.350 176.117 0.112 0.000 1.102 138 I CA 0.904 62.249 61.300 0.076 0.000 1.385 138 I CB -0.204 37.810 38.000 0.024 0.000 1.064 138 I HN 0.027 nan 8.210 nan 0.000 0.414 139 L N 0.103 121.368 121.223 0.070 0.000 2.083 139 L HA -0.233 4.112 4.340 0.008 0.000 0.209 139 L C 2.125 179.021 176.870 0.044 0.000 1.083 139 L CA 1.183 56.057 54.840 0.056 0.000 0.752 139 L CB -0.757 41.331 42.059 0.049 0.000 0.899 139 L HN 0.249 nan 8.230 nan 0.000 0.433 140 D N -0.619 119.814 120.400 0.054 0.000 2.097 140 D HA -0.246 4.399 4.640 0.008 0.000 0.195 140 D C 1.898 178.223 176.300 0.042 0.000 0.989 140 D CA 1.362 55.388 54.000 0.043 0.000 0.827 140 D CB -0.268 40.563 40.800 0.051 0.000 0.966 140 D HN 0.324 nan 8.370 nan 0.000 0.456 141 Y N 1.326 121.623 120.300 -0.006 0.000 2.145 141 Y HA -0.130 4.425 4.550 0.007 0.000 0.286 141 Y C 2.101 177.998 175.900 -0.005 0.000 1.145 141 Y CA 1.308 59.403 58.100 -0.007 0.000 1.148 141 Y CB -0.484 37.968 38.460 -0.014 0.000 0.981 141 Y HN -0.078 nan 8.280 nan 0.000 0.507 142 L N -0.457 120.624 121.223 -0.237 0.000 2.141 142 L HA -0.018 4.327 4.340 0.008 0.000 0.209 142 L C 1.814 178.552 176.870 -0.221 0.000 1.094 142 L CA 1.365 56.034 54.840 -0.284 0.000 0.763 142 L CB -0.712 41.317 42.059 -0.050 0.000 0.908 142 L HN 0.592 nan 8.230 nan 0.000 0.437 143 G N -1.027 107.694 108.800 -0.132 0.000 2.145 143 G HA2 0.138 4.103 3.960 0.008 0.000 0.145 143 G HA3 0.138 4.103 3.960 0.008 0.000 0.145 143 G C 0.378 175.259 174.900 -0.032 0.000 1.017 143 G CA -0.294 44.755 45.100 -0.085 0.000 0.682 143 G HN 0.814 nan 8.290 nan 0.000 0.504 144 G N -1.332 107.462 108.800 -0.010 0.000 2.515 144 G HA2 0.346 4.310 3.960 0.008 0.000 0.686 144 G HA3 0.346 4.310 3.960 0.008 0.000 0.686 144 G C -1.213 173.708 174.900 0.036 0.000 1.274 144 G CA 0.108 45.216 45.100 0.014 0.000 0.874 144 G HN 0.355 nan 8.290 nan 0.000 0.631 145 P HA -0.074 nan 4.420 nan 0.000 0.216 145 P C 2.315 179.671 177.300 0.094 0.000 1.153 145 P CA 2.868 66.013 63.100 0.075 0.000 0.858 145 P CB 0.049 31.785 31.700 0.060 0.000 0.789 146 A N -0.176 122.685 122.820 0.068 0.000 1.986 146 A HA -0.243 4.082 4.320 0.008 0.000 0.220 146 A C 2.014 179.648 177.584 0.083 0.000 1.171 146 A CA 1.704 53.784 52.037 0.072 0.000 0.640 146 A CB -0.919 18.108 19.000 0.046 0.000 0.811 146 A HN 0.083 nan 8.150 nan 0.000 0.451 147 K N -0.295 120.146 120.400 0.068 0.000 2.148 147 K HA -0.021 4.304 4.320 0.008 0.000 0.204 147 K C 1.903 178.573 176.600 0.116 0.000 1.050 147 K CA 1.229 57.557 56.287 0.068 0.000 0.942 147 K CB -0.860 31.655 32.500 0.024 0.000 0.724 147 K HN 0.407 nan 8.250 nan 0.000 0.446 148 V N 1.284 121.279 119.914 0.135 0.000 2.379 148 V HA -0.173 3.952 4.120 0.008 0.000 0.245 148 V C 2.170 178.389 176.094 0.209 0.000 1.044 148 V CA 1.939 64.346 62.300 0.178 0.000 1.036 148 V CB -0.814 31.134 31.823 0.209 0.000 0.664 148 V HN 0.299 nan 8.190 nan 0.000 0.453 149 T N -0.749 113.952 114.554 0.244 0.000 2.746 149 T HA -0.241 4.114 4.350 0.008 0.000 0.267 149 T C 2.003 176.787 174.700 0.141 0.000 1.039 149 T CA 1.453 63.708 62.100 0.257 0.000 1.142 149 T CB -0.264 68.728 68.868 0.207 0.000 0.866 149 T HN 0.319 nan 8.240 nan 0.000 0.444 150 Q N 0.209 120.082 119.800 0.121 0.000 2.124 150 Q HA 0.030 4.375 4.340 0.008 0.000 0.202 150 Q C 1.839 177.891 176.000 0.086 0.000 0.977 150 Q CA 1.084 56.939 55.803 0.087 0.000 0.850 150 Q CB -0.696 28.093 28.738 0.083 0.000 0.901 150 Q HN 0.603 nan 8.270 nan 0.000 0.429 151 F N 0.444 120.387 119.950 -0.012 0.000 2.146 151 F HA -0.095 4.434 4.527 0.003 0.000 0.298 151 F C 1.910 177.672 175.800 -0.063 0.000 1.096 151 F CA 1.267 59.246 58.000 -0.034 0.000 1.275 151 F CB -0.598 38.376 39.000 -0.044 0.000 1.008 151 F HN 0.048 nan 8.300 nan 0.000 0.480 152 A N 1.207 123.882 122.820 -0.241 0.000 1.892 152 A HA -0.214 4.111 4.320 0.008 0.000 0.218 152 A C 2.331 179.763 177.584 -0.253 0.000 1.188 152 A CA 1.715 53.545 52.037 -0.345 0.000 0.631 152 A CB -0.682 18.182 19.000 -0.227 0.000 0.822 152 A HN 0.359 nan 8.150 nan 0.000 0.447 153 R N 0.447 120.871 120.500 -0.126 0.000 2.096 153 R HA -0.112 4.232 4.340 0.008 0.000 0.235 153 R C 2.516 178.738 176.300 -0.130 0.000 1.127 153 R CA 1.639 57.689 56.100 -0.083 0.000 0.968 153 R CB -1.270 29.016 30.300 -0.024 0.000 0.861 153 R HN 0.762 nan 8.270 nan 0.000 0.440 154 S N 1.171 116.756 115.700 -0.192 0.000 2.447 154 S HA -0.082 4.393 4.470 0.008 0.000 0.233 154 S C 1.769 176.226 174.600 -0.238 0.000 1.006 154 S CA 0.977 59.066 58.200 -0.184 0.000 0.957 154 S CB -0.476 62.633 63.200 -0.152 0.000 0.773 154 S HN 0.526 nan 8.310 nan 0.000 0.507 155 I N -1.843 118.517 120.570 -0.350 0.000 3.856 155 I HA 0.465 4.639 4.170 0.008 0.000 0.333 155 I C -0.218 175.800 176.117 -0.166 0.000 1.525 155 I CA -0.586 60.548 61.300 -0.277 0.000 1.173 155 I CB -1.263 36.507 38.000 -0.384 0.000 1.175 155 I HN 0.112 nan 8.210 nan 0.000 0.424 156 N N 1.259 119.883 118.700 -0.127 0.000 2.776 156 N HA -0.210 4.534 4.740 0.008 0.000 0.250 156 N C -0.395 175.083 175.510 -0.055 0.000 1.112 156 N CA 0.873 53.879 53.050 -0.073 0.000 0.733 156 N CB -0.969 37.485 38.487 -0.054 0.000 1.097 156 N HN 0.618 nan 8.380 nan 0.000 0.558 157 D N 1.085 121.444 120.400 -0.068 0.000 2.412 157 D HA 0.261 4.905 4.640 0.008 0.000 0.224 157 D C 0.885 177.194 176.300 0.015 0.000 1.093 157 D CA -0.478 53.511 54.000 -0.018 0.000 0.850 157 D CB 1.084 41.866 40.800 -0.030 0.000 1.046 157 D HN 0.109 nan 8.370 nan 0.000 0.507 158 V N 1.621 121.553 119.914 0.029 0.000 3.596 158 V HA 0.174 4.298 4.120 0.008 0.000 0.289 158 V C 1.128 177.258 176.094 0.060 0.000 1.336 158 V CA 0.328 62.650 62.300 0.037 0.000 1.137 158 V CB 0.166 32.001 31.823 0.021 0.000 0.966 158 V HN 0.385 nan 8.190 nan 0.000 0.428 159 T N -0.870 113.736 114.554 0.087 0.000 3.046 159 T HA 0.196 4.550 4.350 0.008 0.000 0.242 159 T C 0.534 175.307 174.700 0.123 0.000 1.018 159 T CA 0.285 62.440 62.100 0.091 0.000 1.131 159 T CB -0.189 68.735 68.868 0.093 0.000 0.904 159 T HN 0.511 nan 8.240 nan 0.000 0.459 160 Y N 5.114 125.438 120.300 0.039 0.000 2.810 160 Y HA 0.157 4.713 4.550 0.009 0.000 0.332 160 Y C 0.456 176.380 175.900 0.039 0.000 1.243 160 Y CA -0.608 57.522 58.100 0.049 0.000 1.537 160 Y CB 0.200 38.695 38.460 0.058 0.000 1.265 160 Y HN 0.151 nan 8.280 nan 0.000 0.572 161 R N 5.900 126.235 120.500 -0.275 0.000 2.522 161 R HA 0.577 4.922 4.340 0.008 0.000 0.283 161 R C -2.550 173.583 176.300 -0.279 0.000 1.074 161 R CA -1.111 54.923 56.100 -0.110 0.000 0.925 161 R CB 1.007 31.282 30.300 -0.041 0.000 1.205 161 R HN 0.612 nan 8.270 nan 0.000 0.436 162 L N 2.939 124.125 121.223 -0.063 0.000 2.305 162 L HA 0.437 4.781 4.340 0.008 0.000 0.284 162 L C -0.352 176.528 176.870 0.016 0.000 1.013 162 L CA 0.138 54.959 54.840 -0.031 0.000 0.819 162 L CB 1.615 43.762 42.059 0.148 0.000 1.227 162 L HN 0.827 nan 8.230 nan 0.000 0.417 163 D N 3.617 124.011 120.400 -0.011 0.000 2.455 163 D HA 0.175 4.820 4.640 0.008 0.000 0.228 163 D C 0.251 176.557 176.300 0.010 0.000 1.070 163 D CA 0.246 54.247 54.000 0.003 0.000 0.881 163 D CB 1.058 41.851 40.800 -0.012 0.000 1.087 163 D HN 0.453 nan 8.370 nan 0.000 0.498 164 R N 0.679 121.184 120.500 0.008 0.000 2.905 164 R HA 0.416 4.760 4.340 0.008 0.000 0.260 164 R C -0.098 176.215 176.300 0.023 0.000 1.086 164 R CA -0.791 55.318 56.100 0.014 0.000 0.978 164 R CB 2.174 32.480 30.300 0.009 0.000 1.215 164 R HN -0.111 nan 8.270 nan 0.000 0.480 165 K N 0.241 120.656 120.400 0.025 0.000 2.502 165 K HA 0.367 4.692 4.320 0.008 0.000 0.252 165 K C -0.508 176.110 176.600 0.031 0.000 1.043 165 K CA -0.917 55.389 56.287 0.031 0.000 0.999 165 K CB 0.590 33.108 32.500 0.030 0.000 1.343 165 K HN 0.195 nan 8.250 nan 0.000 0.513 166 E N 1.487 121.709 120.200 0.035 0.000 2.354 166 E HA 0.075 4.429 4.350 0.008 0.000 0.269 166 E C -1.750 174.871 176.600 0.036 0.000 1.036 166 E CA -1.948 54.475 56.400 0.039 0.000 0.876 166 E CB 1.159 30.888 29.700 0.048 0.000 1.009 166 E HN 0.472 nan 8.360 nan 0.000 0.416 167 P HA 0.093 nan 4.420 nan 0.000 0.261 167 P C 0.316 177.635 177.300 0.032 0.000 1.268 167 P CA 0.288 63.411 63.100 0.039 0.000 0.833 167 P CB 0.627 32.353 31.700 0.042 0.000 1.231 168 E N 1.122 121.338 120.200 0.027 0.000 2.160 168 E HA -0.160 4.195 4.350 0.008 0.000 0.195 168 E C 1.777 178.389 176.600 0.019 0.000 0.991 168 E CA 1.163 57.576 56.400 0.022 0.000 0.810 168 E CB -1.128 28.582 29.700 0.018 0.000 0.742 168 E HN 0.303 nan 8.360 nan 0.000 0.466 169 L N -0.723 120.511 121.223 0.017 0.000 2.549 169 L HA 0.025 4.369 4.340 0.008 0.000 0.229 169 L C 0.936 177.810 176.870 0.007 0.000 1.158 169 L CA 1.358 56.202 54.840 0.006 0.000 0.842 169 L CB -0.270 41.792 42.059 0.005 0.000 0.952 169 L HN -0.033 nan 8.230 nan 0.000 0.452 170 N N -0.014 118.700 118.700 0.024 0.000 2.280 170 N HA -0.014 4.731 4.740 0.008 0.000 0.192 170 N C 1.539 177.081 175.510 0.054 0.000 1.109 170 N CA 0.967 54.039 53.050 0.036 0.000 0.855 170 N CB 0.067 38.582 38.487 0.046 0.000 0.974 170 N HN 0.662 nan 8.380 nan 0.000 0.482 171 T N -0.996 113.589 114.554 0.051 0.000 2.803 171 T HA -0.110 4.245 4.350 0.008 0.000 0.269 171 T C 1.329 176.125 174.700 0.160 0.000 1.052 171 T CA 1.009 63.161 62.100 0.086 0.000 1.136 171 T CB -0.327 68.584 68.868 0.071 0.000 0.864 171 T HN 0.227 nan 8.240 nan 0.000 0.467 172 A N 0.859 123.732 122.820 0.089 0.000 2.665 172 A HA -0.146 4.179 4.320 0.008 0.000 0.301 172 A C 0.418 178.011 177.584 0.015 0.000 1.509 172 A CA 0.705 52.771 52.037 0.047 0.000 0.789 172 A CB -2.651 16.400 19.000 0.085 0.000 1.024 172 A HN 0.775 nan 8.150 nan 0.000 0.460 173 I N 0.768 121.360 120.570 0.037 0.000 2.618 173 I HA 0.112 4.287 4.170 0.008 0.000 0.284 173 I C 1.019 177.040 176.117 -0.162 0.000 1.146 173 I CA -0.444 60.850 61.300 -0.009 0.000 1.425 173 I CB 0.305 38.343 38.000 0.062 0.000 1.383 173 I HN 0.366 nan 8.210 nan 0.000 0.562 174 H N 4.780 123.608 119.070 -0.404 0.000 3.034 174 H HA 0.200 4.761 4.556 0.008 0.000 0.324 174 H C 1.167 176.369 175.328 -0.210 0.000 1.015 174 H CA 0.747 56.600 56.048 -0.326 0.000 1.429 174 H CB 0.188 29.737 29.762 -0.355 0.000 1.429 174 H HN 0.861 nan 8.280 nan 0.000 0.585 175 G N 2.579 111.316 108.800 -0.105 0.000 2.159 175 G HA2 -0.278 3.686 3.960 0.008 0.000 0.256 175 G HA3 -0.278 3.686 3.960 0.008 0.000 0.256 175 G C -0.036 174.817 174.900 -0.079 0.000 0.977 175 G CA 0.155 45.203 45.100 -0.087 0.000 0.652 175 G HN 0.719 nan 8.290 nan 0.000 0.531 176 D N 0.576 120.922 120.400 -0.089 0.000 2.274 176 D HA 0.470 5.114 4.640 0.008 0.000 0.239 176 D C -0.290 175.960 176.300 -0.082 0.000 1.104 176 D CA -1.813 52.146 54.000 -0.068 0.000 0.840 176 D CB 1.678 42.447 40.800 -0.052 0.000 1.100 176 D HN 0.140 nan 8.370 nan 0.000 0.477 177 P HA 0.002 nan 4.420 nan 0.000 0.236 177 P C 0.105 177.362 177.300 -0.072 0.000 1.177 177 P CA 0.044 63.102 63.100 -0.069 0.000 0.773 177 P CB 0.503 32.172 31.700 -0.051 0.000 0.878 178 R N 1.961 122.424 120.500 -0.062 0.000 2.522 178 R HA 0.012 4.356 4.340 0.008 0.000 0.284 178 R C 0.196 176.443 176.300 -0.088 0.000 1.032 178 R CA 0.226 56.290 56.100 -0.061 0.000 1.049 178 R CB -0.424 29.853 30.300 -0.039 0.000 0.956 178 R HN 0.148 nan 8.270 nan 0.000 0.422 179 D N 0.679 121.012 120.400 -0.113 0.000 2.689 179 D HA -0.164 4.480 4.640 0.008 0.000 0.237 179 D C -0.097 176.084 176.300 -0.198 0.000 1.148 179 D CA 1.729 55.632 54.000 -0.162 0.000 0.656 179 D CB -0.972 39.767 40.800 -0.101 0.000 1.050 179 D HN 0.747 nan 8.370 nan 0.000 0.426 180 T N -3.901 110.529 114.554 -0.207 0.000 2.888 180 T HA 0.785 5.139 4.350 0.008 0.000 0.288 180 T C -0.025 174.574 174.700 -0.168 0.000 1.063 180 T CA -0.398 61.594 62.100 -0.181 0.000 1.010 180 T CB 3.675 72.468 68.868 -0.125 0.000 1.214 180 T HN 0.083 nan 8.240 nan 0.000 0.533 181 T N -0.353 114.163 114.554 -0.064 0.000 2.677 181 T HA 0.617 4.972 4.350 0.008 0.000 0.305 181 T C -1.311 173.503 174.700 0.191 0.000 1.569 181 T CA -0.201 61.934 62.100 0.059 0.000 0.984 181 T CB 1.065 70.005 68.868 0.119 0.000 1.629 181 T HN 1.319 nan 8.240 nan 0.000 0.494 182 S N 1.060 116.898 115.700 0.231 0.000 2.638 182 S HA 0.620 5.095 4.470 0.008 0.000 0.298 182 S C -2.174 172.598 174.600 0.286 0.000 1.111 182 S CA -1.216 57.156 58.200 0.288 0.000 1.027 182 S CB 1.492 64.802 63.200 0.185 0.000 1.064 182 S HN 0.479 nan 8.310 nan 0.000 0.525 183 P HA -0.065 nan 4.420 nan 0.000 0.215 183 P C 1.473 178.775 177.300 0.004 0.000 1.153 183 P CA 0.542 63.645 63.100 0.004 0.000 0.853 183 P CB -0.018 31.640 31.700 -0.070 0.000 0.788 184 I N -0.469 120.128 120.570 0.045 0.000 2.315 184 I HA -0.155 4.019 4.170 0.008 0.000 0.248 184 I C 1.995 178.136 176.117 0.041 0.000 1.117 184 I CA 1.188 62.505 61.300 0.029 0.000 1.404 184 I CB -1.096 36.924 38.000 0.034 0.000 1.071 184 I HN -0.179 nan 8.210 nan 0.000 0.419 185 A N -0.124 122.741 122.820 0.076 0.000 1.877 185 A HA -0.244 4.081 4.320 0.008 0.000 0.216 185 A C 2.327 179.965 177.584 0.090 0.000 1.186 185 A CA 2.202 54.289 52.037 0.084 0.000 0.620 185 A CB -0.799 18.271 19.000 0.117 0.000 0.822 185 A HN 0.484 nan 8.150 nan 0.000 0.443 186 M N 0.009 119.682 119.600 0.121 0.000 2.229 186 M HA 0.058 4.542 4.480 0.008 0.000 0.264 186 M C 2.092 178.413 176.300 0.035 0.000 1.063 186 M CA 1.379 56.752 55.300 0.121 0.000 1.114 186 M CB -0.613 32.093 32.600 0.177 0.000 1.387 186 M HN 0.387 nan 8.290 nan 0.000 0.420 187 A N -0.203 122.613 122.820 -0.007 0.000 1.873 187 A HA -0.175 4.150 4.320 0.008 0.000 0.215 187 A C 2.182 179.752 177.584 -0.024 0.000 1.186 187 A CA 1.800 53.814 52.037 -0.039 0.000 0.616 187 A CB -0.579 18.389 19.000 -0.054 0.000 0.823 187 A HN 0.546 nan 8.150 nan 0.000 0.442 188 K N -0.173 120.221 120.400 -0.009 0.000 2.097 188 K HA -0.064 4.260 4.320 0.008 0.000 0.206 188 K C 2.343 178.935 176.600 -0.013 0.000 1.049 188 K CA 1.464 57.743 56.287 -0.012 0.000 0.933 188 K CB -0.183 32.314 32.500 -0.005 0.000 0.717 188 K HN 0.400 nan 8.250 nan 0.000 0.442 189 S N 1.242 116.942 115.700 -0.001 0.000 2.383 189 S HA -0.091 4.384 4.470 0.008 0.000 0.227 189 S C 1.768 176.372 174.600 0.006 0.000 1.026 189 S CA 0.733 58.928 58.200 -0.008 0.000 0.981 189 S CB -0.136 63.062 63.200 -0.003 0.000 0.818 189 S HN 0.152 nan 8.310 nan 0.000 0.472 190 L N 1.997 123.226 121.223 0.011 0.000 2.093 190 L HA -0.055 4.290 4.340 0.008 0.000 0.208 190 L C 2.370 179.233 176.870 -0.011 0.000 1.085 190 L CA 1.706 56.552 54.840 0.010 0.000 0.755 190 L CB -0.723 41.331 42.059 -0.007 0.000 0.904 190 L HN 0.320 nan 8.230 nan 0.000 0.435 191 Q N -0.818 118.965 119.800 -0.029 0.000 2.020 191 Q HA -0.220 4.124 4.340 0.008 0.000 0.202 191 Q C 2.161 178.152 176.000 -0.015 0.000 0.982 191 Q CA 1.898 57.677 55.803 -0.040 0.000 0.838 191 Q CB -0.231 28.480 28.738 -0.045 0.000 0.899 191 Q HN 0.595 nan 8.270 nan 0.000 0.423 192 A N 0.734 123.548 122.820 -0.010 0.000 1.940 192 A HA -0.173 4.152 4.320 0.008 0.000 0.219 192 A C 2.042 179.640 177.584 0.023 0.000 1.176 192 A CA 1.386 53.422 52.037 -0.002 0.000 0.631 192 A CB -0.646 18.342 19.000 -0.020 0.000 0.814 192 A HN 0.463 nan 8.150 nan 0.000 0.446 193 L N -0.758 120.489 121.223 0.040 0.000 2.131 193 L HA -0.082 4.262 4.340 0.008 0.000 0.206 193 L C 2.829 179.746 176.870 0.078 0.000 1.087 193 L CA 1.702 56.590 54.840 0.079 0.000 0.767 193 L CB -0.486 41.639 42.059 0.110 0.000 0.917 193 L HN 0.638 nan 8.230 nan 0.000 0.441 194 T N -3.857 110.735 114.554 0.064 0.000 3.037 194 T HA 0.159 4.514 4.350 0.008 0.000 0.252 194 T C 1.502 176.262 174.700 0.101 0.000 1.073 194 T CA 0.223 62.378 62.100 0.091 0.000 1.091 194 T CB 0.205 69.123 68.868 0.082 0.000 0.935 194 T HN 0.186 nan 8.240 nan 0.000 0.488 195 L N -0.241 121.013 121.223 0.051 0.000 2.902 195 L HA 0.499 4.843 4.340 0.008 0.000 0.254 195 L C 1.781 178.672 176.870 0.035 0.000 1.115 195 L CA -0.109 54.762 54.840 0.052 0.000 0.947 195 L CB 0.024 42.085 42.059 0.003 0.000 1.369 195 L HN 0.362 nan 8.230 nan 0.000 0.538 196 G N 0.271 109.084 108.800 0.023 0.000 2.531 196 G HA2 0.151 4.116 3.960 0.008 0.000 0.253 196 G HA3 0.151 4.116 3.960 0.008 0.000 0.253 196 G C -0.282 174.632 174.900 0.023 0.000 1.439 196 G CA 0.316 45.425 45.100 0.016 0.000 1.056 196 G HN 0.267 nan 8.290 nan 0.000 0.555 197 D N -1.560 118.851 120.400 0.017 0.000 2.559 197 D HA 0.353 4.997 4.640 0.008 0.000 0.234 197 D C 1.505 177.822 176.300 0.028 0.000 1.226 197 D CA 0.336 54.349 54.000 0.021 0.000 0.830 197 D CB 0.332 41.141 40.800 0.014 0.000 1.028 197 D HN 0.309 nan 8.370 nan 0.000 0.492 198 A N 0.193 123.034 122.820 0.035 0.000 1.969 198 A HA 0.133 4.457 4.320 0.008 0.000 0.218 198 A C 1.008 178.653 177.584 0.101 0.000 1.169 198 A CA 0.671 52.737 52.037 0.048 0.000 0.635 198 A CB -0.155 18.870 19.000 0.042 0.000 0.810 198 A HN 0.373 nan 8.150 nan 0.000 0.445 199 L N -2.199 119.081 121.223 0.094 0.000 2.301 199 L HA 0.603 4.947 4.340 0.008 0.000 0.264 199 L C 0.850 177.751 176.870 0.053 0.000 1.016 199 L CA -0.981 53.915 54.840 0.093 0.000 0.821 199 L CB 1.523 43.639 42.059 0.094 0.000 1.346 199 L HN 0.224 nan 8.230 nan 0.000 0.429 200 G N -0.490 108.334 108.800 0.040 0.000 2.594 200 G HA2 0.070 4.034 3.960 0.008 0.000 0.243 200 G HA3 0.070 4.034 3.960 0.008 0.000 0.243 200 G C 0.372 175.276 174.900 0.008 0.000 1.229 200 G CA -0.135 44.977 45.100 0.020 0.000 0.843 200 G HN 0.811 nan 8.290 nan 0.000 0.578 201 Q N 0.356 120.156 119.800 0.000 0.000 2.077 201 Q HA -0.208 4.136 4.340 0.008 0.000 0.206 201 Q C 2.620 178.602 176.000 -0.030 0.000 0.989 201 Q CA 2.235 58.032 55.803 -0.010 0.000 0.853 201 Q CB -0.306 28.424 28.738 -0.013 0.000 0.907 201 Q HN 0.609 nan 8.270 nan 0.000 0.418 202 S N -0.567 115.111 115.700 -0.036 0.000 2.359 202 S HA -0.238 4.237 4.470 0.008 0.000 0.224 202 S C 1.840 176.389 174.600 -0.085 0.000 1.035 202 S CA 1.776 59.940 58.200 -0.060 0.000 1.018 202 S CB -0.115 63.054 63.200 -0.051 0.000 0.876 202 S HN 0.447 nan 8.310 nan 0.000 0.448 203 Q N 0.728 120.494 119.800 -0.057 0.000 2.119 203 Q HA 0.083 4.427 4.340 0.008 0.000 0.201 203 Q C 2.282 178.247 176.000 -0.059 0.000 0.972 203 Q CA 1.432 57.198 55.803 -0.062 0.000 0.847 203 Q CB -0.358 28.373 28.738 -0.011 0.000 0.903 203 Q HN 0.619 nan 8.270 nan 0.000 0.433 204 R N 0.436 120.923 120.500 -0.022 0.000 2.081 204 R HA -0.163 4.181 4.340 0.008 0.000 0.235 204 R C 2.007 178.290 176.300 -0.028 0.000 1.131 204 R CA 1.534 57.636 56.100 0.004 0.000 0.960 204 R CB -0.011 30.304 30.300 0.026 0.000 0.856 204 R HN 0.329 nan 8.270 nan 0.000 0.436 205 Q N -0.172 119.588 119.800 -0.066 0.000 2.124 205 Q HA -0.244 4.101 4.340 0.008 0.000 0.202 205 Q C 2.126 178.012 176.000 -0.190 0.000 0.977 205 Q CA 1.658 57.399 55.803 -0.104 0.000 0.850 205 Q CB -0.068 28.604 28.738 -0.110 0.000 0.901 205 Q HN 0.298 nan 8.270 nan 0.000 0.429 206 Q N 1.036 120.670 119.800 -0.278 0.000 2.050 206 Q HA -0.171 4.173 4.340 0.008 0.000 0.202 206 Q C 1.866 177.504 176.000 -0.603 0.000 0.980 206 Q CA 1.195 56.656 55.803 -0.570 0.000 0.840 206 Q CB -0.367 27.967 28.738 -0.673 0.000 0.898 206 Q HN 0.341 nan 8.270 nan 0.000 0.424 207 L N -0.560 120.518 121.223 -0.240 0.000 2.046 207 L HA -0.113 4.231 4.340 0.008 0.000 0.208 207 L C 2.125 179.054 176.870 0.098 0.000 1.077 207 L CA 1.567 56.441 54.840 0.056 0.000 0.747 207 L CB -0.771 41.362 42.059 0.124 0.000 0.896 207 L HN 0.161 nan 8.230 nan 0.000 0.432 208 V N -0.675 119.270 119.914 0.051 0.000 2.343 208 V HA -0.313 3.811 4.120 0.008 0.000 0.247 208 V C 2.489 178.615 176.094 0.054 0.000 1.051 208 V CA 2.235 64.610 62.300 0.124 0.000 1.036 208 V CB -0.997 30.895 31.823 0.114 0.000 0.654 208 V HN 0.560 nan 8.190 nan 0.000 0.451 209 T N -1.213 113.292 114.554 -0.080 0.000 2.684 209 T HA -0.225 4.129 4.350 0.008 0.000 0.267 209 T C 1.585 176.312 174.700 0.045 0.000 1.036 209 T CA 1.776 63.817 62.100 -0.099 0.000 1.148 209 T CB -0.328 68.395 68.868 -0.241 0.000 0.863 209 T HN 0.507 nan 8.240 nan 0.000 0.436 210 W N 1.353 122.668 121.300 0.025 0.000 2.355 210 W HA 0.084 4.748 4.660 0.006 0.000 0.309 210 W C 2.154 178.692 176.519 0.032 0.000 1.206 210 W CA 0.274 57.634 57.345 0.026 0.000 1.284 210 W CB -1.368 28.108 29.460 0.027 0.000 1.145 210 W HN 0.287 nan 8.180 nan 0.000 0.502 211 L N 0.197 121.594 121.223 0.290 0.000 2.083 211 L HA -0.217 4.127 4.340 0.008 0.000 0.209 211 L C 2.270 179.237 176.870 0.162 0.000 1.083 211 L CA 1.450 56.410 54.840 0.201 0.000 0.752 211 L CB -0.817 41.362 42.059 0.202 0.000 0.899 211 L HN -0.087 nan 8.230 nan 0.000 0.433 212 K N -0.187 120.309 120.400 0.159 0.000 2.362 212 K HA -0.040 4.285 4.320 0.008 0.000 0.200 212 K C 1.700 178.349 176.600 0.081 0.000 1.046 212 K CA 0.882 57.242 56.287 0.121 0.000 0.952 212 K CB -0.145 32.394 32.500 0.066 0.000 0.753 212 K HN 0.349 nan 8.250 nan 0.000 0.466 213 G N 0.797 109.652 108.800 0.091 0.000 3.284 213 G HA2 -0.084 3.880 3.960 0.008 0.000 0.236 213 G HA3 -0.084 3.880 3.960 0.008 0.000 0.236 213 G C 0.022 174.923 174.900 0.001 0.000 1.158 213 G CA -0.436 44.700 45.100 0.060 0.000 0.774 213 G HN 0.145 nan 8.290 nan 0.000 0.545 214 N N 0.897 119.600 118.700 0.006 0.000 2.407 214 N HA 0.082 4.826 4.740 0.008 0.000 0.250 214 N C 1.547 176.992 175.510 -0.108 0.000 1.236 214 N CA 1.045 54.059 53.050 -0.060 0.000 0.879 214 N CB 1.086 39.566 38.487 -0.012 0.000 1.088 214 N HN 0.034 nan 8.380 nan 0.000 0.450 215 T N -2.298 112.129 114.554 -0.212 0.000 3.044 215 T HA 0.038 4.392 4.350 0.008 0.000 0.260 215 T C 1.175 175.809 174.700 -0.110 0.000 1.019 215 T CA 0.526 62.513 62.100 -0.188 0.000 0.921 215 T CB -0.474 68.188 68.868 -0.343 0.000 1.053 215 T HN 0.553 nan 8.240 nan 0.000 0.533 216 T N -2.008 112.490 114.554 -0.094 0.000 3.069 216 T HA 0.374 4.728 4.350 0.008 0.000 0.252 216 T C 1.638 176.313 174.700 -0.042 0.000 1.053 216 T CA 0.337 62.403 62.100 -0.057 0.000 0.964 216 T CB 0.027 68.863 68.868 -0.054 0.000 1.005 216 T HN 0.353 nan 8.240 nan 0.000 0.532 217 G N 0.563 109.345 108.800 -0.031 0.000 3.502 217 G HA2 0.212 4.177 3.960 0.008 0.000 0.267 217 G HA3 0.212 4.177 3.960 0.008 0.000 0.267 217 G C 0.577 175.470 174.900 -0.010 0.000 1.090 217 G CA -0.262 44.827 45.100 -0.018 0.000 0.795 217 G HN 0.291 nan 8.290 nan 0.000 0.535 218 D N 0.969 121.363 120.400 -0.010 0.000 2.178 218 D HA -0.081 4.563 4.640 0.008 0.000 0.201 218 D C 1.594 177.889 176.300 -0.008 0.000 0.980 218 D CA 0.779 54.777 54.000 -0.004 0.000 0.842 218 D CB 0.206 41.005 40.800 -0.001 0.000 0.948 218 D HN 0.226 nan 8.370 nan 0.000 0.472 219 N N -0.183 118.511 118.700 -0.011 0.000 2.230 219 N HA 0.096 4.841 4.740 0.008 0.000 0.202 219 N C 0.525 176.025 175.510 -0.016 0.000 1.119 219 N CA 0.013 53.056 53.050 -0.012 0.000 0.851 219 N CB 1.042 39.525 38.487 -0.006 0.000 0.990 219 N HN -0.023 nan 8.380 nan 0.000 0.497 220 S N 0.582 116.271 115.700 -0.018 0.000 4.041 220 S HA 0.340 4.814 4.470 0.008 0.000 0.194 220 S C 1.872 176.456 174.600 -0.026 0.000 0.942 220 S CA -0.484 57.704 58.200 -0.021 0.000 1.642 220 S CB 0.170 63.359 63.200 -0.018 0.000 0.665 220 S HN -0.045 nan 8.310 nan 0.000 0.698 221 I N 2.025 122.580 120.570 -0.025 0.000 2.194 221 I HA -0.236 3.938 4.170 0.008 0.000 0.246 221 I C 2.587 178.693 176.117 -0.018 0.000 1.093 221 I CA 1.384 62.667 61.300 -0.027 0.000 1.355 221 I CB -0.339 37.645 38.000 -0.025 0.000 1.046 221 I HN 0.467 nan 8.210 nan 0.000 0.413 222 K N 1.228 121.625 120.400 -0.004 0.000 2.160 222 K HA -0.232 4.093 4.320 0.008 0.000 0.206 222 K C 2.048 178.634 176.600 -0.022 0.000 1.047 222 K CA 1.611 57.901 56.287 0.005 0.000 0.930 222 K CB -0.098 32.412 32.500 0.017 0.000 0.720 222 K HN 0.357 nan 8.250 nan 0.000 0.450 223 A N 0.097 122.900 122.820 -0.030 0.000 2.066 223 A HA 0.006 4.330 4.320 0.008 0.000 0.218 223 A C 1.915 179.460 177.584 -0.065 0.000 1.157 223 A CA 1.410 53.422 52.037 -0.042 0.000 0.670 223 A CB -0.279 18.701 19.000 -0.033 0.000 0.804 223 A HN 0.480 nan 8.150 nan 0.000 0.453 224 G N -1.023 107.733 108.800 -0.073 0.000 3.233 224 G HA2 0.458 4.422 3.960 0.008 0.000 0.234 224 G HA3 0.458 4.422 3.960 0.008 0.000 0.234 224 G C 0.233 175.046 174.900 -0.145 0.000 1.137 224 G CA -0.186 44.856 45.100 -0.097 0.000 0.763 224 G HN 0.331 nan 8.290 nan 0.000 0.549 225 L N -0.294 120.829 121.223 -0.166 0.000 2.303 225 L HA 0.463 4.808 4.340 0.008 0.000 0.266 225 L C -2.360 174.257 176.870 -0.422 0.000 1.011 225 L CA -2.430 52.221 54.840 -0.315 0.000 0.818 225 L CB 2.023 43.996 42.059 -0.143 0.000 1.326 225 L HN -0.216 nan 8.230 nan 0.000 0.435 226 P HA 0.048 nan 4.420 nan 0.000 0.266 226 P C -0.309 176.766 177.300 -0.375 0.000 1.195 226 P CA -0.146 62.547 63.100 -0.677 0.000 0.768 226 P CB 0.603 31.542 31.700 -1.268 0.000 0.838 227 K N 1.538 121.882 120.400 -0.094 0.000 2.147 227 K HA -0.161 4.164 4.320 0.008 0.000 0.205 227 K C 1.678 178.340 176.600 0.103 0.000 1.049 227 K CA 1.437 57.735 56.287 0.018 0.000 0.936 227 K CB -0.632 31.899 32.500 0.052 0.000 0.722 227 K HN 0.636 nan 8.250 nan 0.000 0.446 228 H N -2.230 116.874 119.070 0.057 0.000 2.547 228 H HA 0.027 4.588 4.556 0.008 0.000 0.266 228 H C -0.448 175.084 175.328 0.341 0.000 0.988 228 H CA -0.148 55.998 56.048 0.164 0.000 1.147 228 H CB -0.394 29.461 29.762 0.155 0.000 1.365 228 H HN -0.006 nan 8.280 nan 0.000 0.589 229 W N 1.809 122.932 121.300 -0.294 0.000 2.315 229 W HA 0.366 5.031 4.660 0.008 0.000 0.316 229 W C -0.230 176.287 176.519 -0.004 0.000 1.211 229 W CA -1.085 56.157 57.345 -0.171 0.000 1.201 229 W CB 0.959 30.296 29.460 -0.206 0.000 1.184 229 W HN -0.227 nan 8.180 nan 0.000 0.544 230 V N 4.728 124.804 119.914 0.269 0.000 2.461 230 V HA 0.375 4.500 4.120 0.008 0.000 0.275 230 V C -0.046 176.269 176.094 0.368 0.000 1.047 230 V CA -0.790 61.671 62.300 0.269 0.000 0.955 230 V CB 0.850 32.804 31.823 0.218 0.000 0.988 230 V HN 0.234 nan 8.190 nan 0.000 0.471 231 V N 3.537 123.621 119.914 0.282 0.000 2.588 231 V HA 0.794 4.919 4.120 0.008 0.000 0.304 231 V C 0.426 176.664 176.094 0.240 0.000 1.042 231 V CA -0.402 62.041 62.300 0.238 0.000 0.877 231 V CB 2.078 33.986 31.823 0.140 0.000 0.996 231 V HN 0.960 nan 8.190 nan 0.000 0.425 232 G N 3.442 112.391 108.800 0.249 0.000 2.574 232 G HA2 0.716 4.681 3.960 0.008 0.000 0.306 232 G HA3 0.716 4.681 3.960 0.008 0.000 0.306 232 G C -1.243 173.723 174.900 0.111 0.000 1.334 232 G CA -0.291 44.944 45.100 0.224 0.000 0.954 232 G HN 0.743 nan 8.290 nan 0.000 0.500 233 D N 0.621 121.072 120.400 0.085 0.000 2.610 233 D HA 0.632 5.277 4.640 0.008 0.000 0.271 233 D C -1.263 175.067 176.300 0.050 0.000 1.174 233 D CA -0.969 53.061 54.000 0.050 0.000 0.949 233 D CB 2.632 43.448 40.800 0.027 0.000 1.430 233 D HN 0.236 nan 8.370 nan 0.000 0.467 234 K N 0.542 120.968 120.400 0.043 0.000 2.601 234 K HA 0.370 4.695 4.320 0.008 0.000 0.249 234 K C -0.849 175.776 176.600 0.042 0.000 0.966 234 K CA -0.336 55.978 56.287 0.046 0.000 0.827 234 K CB 1.360 33.902 32.500 0.069 0.000 1.178 234 K HN 0.597 nan 8.250 nan 0.000 0.437 235 T N -0.067 114.500 114.554 0.022 0.000 2.847 235 T HA 0.819 5.173 4.350 0.008 0.000 0.279 235 T C 0.385 175.097 174.700 0.020 0.000 0.984 235 T CA -0.635 61.472 62.100 0.012 0.000 0.988 235 T CB 1.539 70.389 68.868 -0.029 0.000 1.040 235 T HN 0.564 nan 8.240 nan 0.000 0.528 236 G N -0.283 108.526 108.800 0.014 0.000 2.682 236 G HA2 0.565 4.530 3.960 0.008 0.000 0.300 236 G HA3 0.565 4.530 3.960 0.008 0.000 0.300 236 G C -1.355 173.511 174.900 -0.056 0.000 1.391 236 G CA -0.831 44.274 45.100 0.009 0.000 0.990 236 G HN 0.796 nan 8.290 nan 0.000 0.501 237 S N -0.629 115.013 115.700 -0.096 0.000 2.575 237 S HA 0.891 5.366 4.470 0.008 0.000 0.278 237 S C 0.084 174.698 174.600 0.024 0.000 1.139 237 S CA -0.287 57.803 58.200 -0.185 0.000 0.954 237 S CB 1.921 64.791 63.200 -0.549 0.000 1.054 237 S HN 1.328 nan 8.310 nan 0.000 0.483 241 Y N 0.638 120.943 120.300 0.008 0.000 3.929 241 Y HA -0.075 4.479 4.550 0.007 0.000 0.225 241 Y C 1.280 177.171 175.900 -0.015 0.000 1.200 241 Y CA 1.405 59.513 58.100 0.014 0.000 1.791 241 Y CB -1.802 36.692 38.460 0.057 0.000 1.561 241 Y HN 0.887 nan 8.280 nan 0.000 0.657 242 G N 0.010 108.831 108.800 0.036 0.000 2.321 242 G HA2 -0.327 3.638 3.960 0.008 0.000 0.287 242 G HA3 -0.327 3.638 3.960 0.008 0.000 0.287 242 G C 0.253 175.303 174.900 0.249 0.000 1.018 242 G CA 0.550 45.674 45.100 0.041 0.000 0.855 242 G HN 0.589 nan 8.290 nan 0.000 0.507 243 T N 1.487 116.200 114.554 0.265 0.000 2.784 243 T HA 0.444 4.799 4.350 0.008 0.000 0.291 243 T C 0.547 175.427 174.700 0.299 0.000 0.942 243 T CA 1.030 63.260 62.100 0.217 0.000 1.161 243 T CB 0.683 69.636 68.868 0.142 0.000 0.885 243 T HN 0.327 nan 8.240 nan 0.000 0.534 244 T N 5.935 120.676 114.554 0.312 0.000 2.864 244 T HA 0.455 4.810 4.350 0.008 0.000 0.299 244 T C -0.241 174.601 174.700 0.238 0.000 1.011 244 T CA -1.024 61.228 62.100 0.254 0.000 0.975 244 T CB 0.714 69.789 68.868 0.345 0.000 0.962 244 T HN 0.428 nan 8.240 nan 0.000 0.448 245 N N 2.063 120.861 118.700 0.163 0.000 2.469 245 N HA 0.754 5.499 4.740 0.008 0.000 0.286 245 N C -1.466 174.116 175.510 0.119 0.000 1.275 245 N CA -0.707 52.479 53.050 0.226 0.000 0.790 245 N CB 2.173 40.886 38.487 0.376 0.000 1.446 245 N HN 0.598 nan 8.380 nan 0.000 0.501 246 D N 0.197 120.645 120.400 0.080 0.000 2.812 246 D HA 0.351 4.995 4.640 0.008 0.000 0.210 246 D C -1.364 174.900 176.300 -0.062 0.000 1.260 246 D CA -0.456 53.552 54.000 0.013 0.000 0.817 246 D CB 0.971 41.767 40.800 -0.007 0.000 1.694 246 D HN 0.499 nan 8.370 nan 0.000 0.530 247 I N 0.064 120.613 120.570 -0.035 0.000 2.509 247 I HA 1.013 5.188 4.170 0.008 0.000 0.293 247 I C -0.989 175.105 176.117 -0.040 0.000 1.020 247 I CA -0.791 60.464 61.300 -0.075 0.000 1.088 247 I CB 1.995 39.970 38.000 -0.041 0.000 1.267 247 I HN 0.437 nan 8.210 nan 0.000 0.430 248 A N 4.613 127.393 122.820 -0.067 0.000 2.606 248 A HA 0.740 5.065 4.320 0.008 0.000 0.293 248 A C -1.620 175.887 177.584 -0.129 0.000 1.082 248 A CA -0.683 51.316 52.037 -0.062 0.000 0.685 248 A CB 2.015 20.990 19.000 -0.041 0.000 1.284 248 A HN 0.899 nan 8.150 nan 0.000 0.408 249 V N 2.221 122.024 119.914 -0.184 0.000 2.459 249 V HA 0.759 4.883 4.120 0.008 0.000 0.295 249 V C -0.982 174.776 176.094 -0.559 0.000 1.029 249 V CA -0.562 61.482 62.300 -0.427 0.000 0.874 249 V CB 0.865 32.383 31.823 -0.510 0.000 0.985 249 V HN 0.648 nan 8.190 nan 0.000 0.438 250 I N 6.662 126.857 120.570 -0.626 0.000 2.509 250 I HA 0.460 4.634 4.170 0.008 0.000 0.293 250 I C -0.902 174.848 176.117 -0.612 0.000 1.020 250 I CA -0.442 60.598 61.300 -0.433 0.000 1.088 250 I CB 2.067 39.946 38.000 -0.203 0.000 1.267 250 I HN 0.543 nan 8.210 nan 0.000 0.430 251 W N 6.934 128.134 121.300 -0.166 0.000 2.363 251 W HA 0.361 5.025 4.660 0.006 0.000 0.314 251 W C -2.672 173.599 176.519 -0.414 0.000 0.994 251 W CA -1.601 55.609 57.345 -0.224 0.000 1.449 251 W CB 1.333 30.722 29.460 -0.118 0.000 1.248 251 W HN 0.169 nan 8.180 nan 0.000 0.409 255 N N 2.726 121.473 118.700 0.078 0.000 2.758 255 N HA -0.200 4.544 4.740 0.008 0.000 0.248 255 N C -1.147 174.422 175.510 0.099 0.000 1.076 255 N CA 1.361 54.459 53.050 0.080 0.000 0.696 255 N CB -1.098 37.455 38.487 0.109 0.000 0.979 255 N HN 0.602 nan 8.380 nan 0.000 0.550 256 H N -1.440 117.588 119.070 -0.070 0.000 3.114 256 H HA 0.443 5.004 4.556 0.007 0.000 0.325 256 H C -0.801 174.448 175.328 -0.131 0.000 1.206 256 H CA 0.196 56.183 56.048 -0.102 0.000 1.316 256 H CB 1.014 30.688 29.762 -0.147 0.000 1.981 256 H HN 0.166 nan 8.280 nan 0.000 0.527 257 A N 4.379 127.102 122.820 -0.161 0.000 2.492 257 A HA 0.359 4.684 4.320 0.008 0.000 0.236 257 A C -2.266 175.348 177.584 0.050 0.000 1.078 257 A CA -0.781 51.234 52.037 -0.036 0.000 0.773 257 A CB -0.435 18.498 19.000 -0.111 0.000 1.023 257 A HN 0.428 nan 8.150 nan 0.000 0.504 258 P HA 0.310 nan 4.420 nan 0.000 0.269 258 P C -0.831 176.324 177.300 -0.242 0.000 1.217 258 P CA 0.274 63.212 63.100 -0.269 0.000 0.783 258 P CB 0.360 31.832 31.700 -0.381 0.000 0.898 259 L N 1.756 122.774 121.223 -0.342 0.000 2.333 259 L HA 0.588 4.933 4.340 0.008 0.000 0.263 259 L C -0.392 176.318 176.870 -0.267 0.000 1.014 259 L CA -0.962 53.731 54.840 -0.245 0.000 0.820 259 L CB 1.655 43.580 42.059 -0.223 0.000 1.352 259 L HN 0.158 nan 8.230 nan 0.000 0.421 260 I N 2.966 123.426 120.570 -0.183 0.000 2.436 260 I HA 0.472 4.646 4.170 0.008 0.000 0.289 260 I C -1.003 175.038 176.117 -0.126 0.000 1.010 260 I CA -0.445 60.755 61.300 -0.167 0.000 1.098 260 I CB 2.032 39.952 38.000 -0.132 0.000 1.266 260 I HN 0.323 nan 8.210 nan 0.000 0.434 261 L N 7.948 129.096 121.223 -0.125 0.000 2.438 261 L HA 0.657 5.001 4.340 0.008 0.000 0.270 261 L C -1.340 175.443 176.870 -0.146 0.000 0.972 261 L CA -0.433 54.338 54.840 -0.114 0.000 0.831 261 L CB 1.985 43.991 42.059 -0.088 0.000 1.273 261 L HN 0.256 nan 8.230 nan 0.000 0.405 262 V N 5.533 125.332 119.914 -0.192 0.000 2.487 262 V HA 0.681 4.806 4.120 0.008 0.000 0.298 262 V C -0.834 175.036 176.094 -0.374 0.000 1.028 262 V CA -0.585 61.517 62.300 -0.331 0.000 0.860 262 V CB 2.057 33.637 31.823 -0.405 0.000 0.991 262 V HN 0.521 nan 8.190 nan 0.000 0.427 263 V N 5.626 125.300 119.914 -0.399 0.000 2.482 263 V HA 0.512 4.636 4.120 0.008 0.000 0.295 263 V C -1.352 174.605 176.094 -0.228 0.000 1.026 263 V CA -0.746 61.391 62.300 -0.273 0.000 0.856 263 V CB 1.584 33.333 31.823 -0.123 0.000 1.001 263 V HN 0.700 nan 8.190 nan 0.000 0.424 264 Y N 4.540 124.708 120.300 -0.220 0.000 2.393 264 Y HA 0.769 5.324 4.550 0.007 0.000 0.341 264 Y C -0.535 175.326 175.900 -0.065 0.000 0.988 264 Y CA -1.820 56.130 58.100 -0.249 0.000 1.078 264 Y CB 1.974 40.044 38.460 -0.650 0.000 1.203 264 Y HN 0.616 nan 8.280 nan 0.000 0.453 265 F N 1.597 121.636 119.950 0.148 0.000 2.574 265 F HA 0.631 5.163 4.527 0.007 0.000 0.313 265 F C -0.823 175.104 175.800 0.211 0.000 1.130 265 F CA -0.436 57.674 58.000 0.183 0.000 0.936 265 F CB 2.020 41.095 39.000 0.126 0.000 1.219 265 F HN 0.423 nan 8.300 nan 0.000 0.445 266 T N 4.418 118.621 114.554 -0.586 0.000 2.883 266 T HA 0.590 4.944 4.350 0.008 0.000 0.301 266 T C -1.419 172.930 174.700 -0.585 0.000 1.158 266 T CA -0.345 61.497 62.100 -0.430 0.000 1.007 266 T CB 1.799 70.541 68.868 -0.210 0.000 1.186 266 T HN 0.761 nan 8.240 nan 0.000 0.499 267 Q N 0.943 120.601 119.800 -0.238 0.000 2.552 267 Q HA 0.461 4.806 4.340 0.008 0.000 0.289 267 Q C 0.528 176.642 176.000 0.191 0.000 1.097 267 Q CA -1.145 54.612 55.803 -0.076 0.000 0.812 267 Q CB 1.464 30.182 28.738 -0.033 0.000 1.460 267 Q HN 0.461 nan 8.270 nan 0.000 0.452 268 Q N 0.255 120.135 119.800 0.133 0.000 2.137 268 Q HA 0.008 4.353 4.340 0.008 0.000 0.198 268 Q C -0.247 175.850 176.000 0.162 0.000 0.960 268 Q CA 1.121 56.969 55.803 0.074 0.000 0.847 268 Q CB 0.371 29.102 28.738 -0.011 0.000 0.915 268 Q HN 0.471 nan 8.270 nan 0.000 0.448 269 E N 1.455 121.751 120.200 0.161 0.000 2.259 269 E HA 0.002 4.356 4.350 0.008 0.000 0.281 269 E C 0.803 177.458 176.600 0.092 0.000 1.027 269 E CA -0.117 56.352 56.400 0.116 0.000 0.838 269 E CB 1.429 31.145 29.700 0.026 0.000 1.066 269 E HN 0.107 nan 8.360 nan 0.000 0.401 270 Q N 3.549 123.282 119.800 -0.111 0.000 2.077 270 Q HA -0.245 4.100 4.340 0.008 0.000 0.206 270 Q C 1.005 176.781 176.000 -0.374 0.000 0.989 270 Q CA 2.078 57.498 55.803 -0.637 0.000 0.853 270 Q CB -0.139 28.290 28.738 -0.515 0.000 0.907 270 Q HN 0.388 nan 8.270 nan 0.000 0.418 271 N N -0.259 118.318 118.700 -0.206 0.000 2.322 271 N HA 0.273 5.017 4.740 0.008 0.000 0.216 271 N C -1.135 174.285 175.510 -0.149 0.000 1.144 271 N CA 0.457 53.404 53.050 -0.171 0.000 0.830 271 N CB -0.044 38.368 38.487 -0.126 0.000 1.034 271 N HN 0.445 nan 8.380 nan 0.000 0.484 272 A N 0.534 123.284 122.820 -0.117 0.000 2.520 272 A HA 0.093 4.417 4.320 0.008 0.000 0.235 272 A C 0.351 177.832 177.584 -0.172 0.000 1.065 272 A CA 0.166 52.153 52.037 -0.083 0.000 0.764 272 A CB 0.265 19.262 19.000 -0.006 0.000 1.002 272 A HN 0.371 nan 8.150 nan 0.000 0.502 273 K N 0.550 120.876 120.400 -0.124 0.000 2.154 273 K HA 0.310 4.634 4.320 0.008 0.000 0.264 273 K C -1.072 175.471 176.600 -0.096 0.000 1.008 273 K CA -0.133 56.049 56.287 -0.174 0.000 0.937 273 K CB 0.393 32.857 32.500 -0.060 0.000 1.002 273 K HN 0.596 nan 8.250 nan 0.000 0.469 274 Y N 0.978 121.320 120.300 0.070 0.000 2.480 274 Y HA 0.042 4.597 4.550 0.008 0.000 0.338 274 Y C 0.833 176.795 175.900 0.104 0.000 1.220 274 Y CA 0.007 58.166 58.100 0.099 0.000 1.430 274 Y CB 0.563 39.062 38.460 0.065 0.000 1.311 274 Y HN 0.209 nan 8.280 nan 0.000 0.575 275 R N 2.618 123.313 120.500 0.325 0.000 2.651 275 R HA 0.189 4.533 4.340 0.008 0.000 0.282 275 R C 0.443 176.778 176.300 0.058 0.000 1.565 275 R CA -0.355 55.836 56.100 0.151 0.000 1.661 275 R CB 0.542 30.900 30.300 0.097 0.000 1.189 275 R HN 0.768 nan 8.270 nan 0.000 0.621 276 K N 0.608 121.049 120.400 0.068 0.000 2.211 276 K HA -0.140 4.185 4.320 0.008 0.000 0.203 276 K C 1.264 177.850 176.600 -0.022 0.000 1.050 276 K CA 1.531 57.829 56.287 0.018 0.000 0.945 276 K CB 0.297 32.807 32.500 0.016 0.000 0.732 276 K HN 0.412 nan 8.250 nan 0.000 0.451 277 D N 1.476 121.865 120.400 -0.018 0.000 2.144 277 D HA -0.203 4.442 4.640 0.008 0.000 0.199 277 D C 1.748 178.007 176.300 -0.069 0.000 0.984 277 D CA 1.009 54.993 54.000 -0.027 0.000 0.834 277 D CB -0.158 40.645 40.800 0.006 0.000 0.955 277 D HN 0.076 nan 8.370 nan 0.000 0.465 278 I N 1.138 121.624 120.570 -0.140 0.000 2.315 278 I HA -0.156 4.018 4.170 0.008 0.000 0.248 278 I C 2.719 178.716 176.117 -0.199 0.000 1.117 278 I CA 0.515 61.667 61.300 -0.247 0.000 1.404 278 I CB -0.671 36.940 38.000 -0.649 0.000 1.071 278 I HN 0.058 nan 8.210 nan 0.000 0.419 279 I N 0.899 121.380 120.570 -0.148 0.000 2.202 279 I HA -0.246 3.928 4.170 0.008 0.000 0.242 279 I C 2.759 178.829 176.117 -0.079 0.000 1.091 279 I CA 1.270 62.516 61.300 -0.090 0.000 1.368 279 I CB -0.438 37.537 38.000 -0.041 0.000 1.058 279 I HN 0.104 nan 8.210 nan 0.000 0.410 280 A N 0.774 123.553 122.820 -0.069 0.000 1.902 280 A HA -0.272 4.053 4.320 0.008 0.000 0.217 280 A C 2.268 179.807 177.584 -0.077 0.000 1.181 280 A CA 2.052 54.051 52.037 -0.064 0.000 0.623 280 A CB -0.442 18.526 19.000 -0.053 0.000 0.818 280 A HN 0.247 nan 8.150 nan 0.000 0.443 281 K N 0.194 120.544 120.400 -0.084 0.000 2.097 281 K HA 0.095 4.420 4.320 0.008 0.000 0.205 281 K C 1.947 178.489 176.600 -0.096 0.000 1.050 281 K CA 1.523 57.756 56.287 -0.091 0.000 0.938 281 K CB -0.585 31.859 32.500 -0.094 0.000 0.718 281 K HN 0.310 nan 8.250 nan 0.000 0.442 282 A N 0.558 123.317 122.820 -0.101 0.000 1.902 282 A HA -0.020 4.305 4.320 0.008 0.000 0.217 282 A C 2.375 179.909 177.584 -0.082 0.000 1.181 282 A CA 1.932 53.909 52.037 -0.101 0.000 0.623 282 A CB -1.052 17.885 19.000 -0.104 0.000 0.818 282 A HN 0.398 nan 8.150 nan 0.000 0.443 283 A N -0.246 122.529 122.820 -0.075 0.000 1.877 283 A HA -0.215 4.110 4.320 0.008 0.000 0.216 283 A C 2.059 179.604 177.584 -0.064 0.000 1.186 283 A CA 1.888 53.888 52.037 -0.061 0.000 0.620 283 A CB -0.603 18.364 19.000 -0.055 0.000 0.822 283 A HN 0.686 nan 8.150 nan 0.000 0.443 284 E N -0.182 119.969 120.200 -0.082 0.000 2.077 284 E HA -0.186 4.169 4.350 0.008 0.000 0.193 284 E C 1.915 178.468 176.600 -0.079 0.000 0.989 284 E CA 1.369 57.713 56.400 -0.095 0.000 0.800 284 E CB -0.240 29.400 29.700 -0.100 0.000 0.746 284 E HN 0.668 nan 8.360 nan 0.000 0.452 285 I N 1.025 121.550 120.570 -0.075 0.000 2.179 285 I HA -0.245 3.929 4.170 0.008 0.000 0.242 285 I C 2.582 178.670 176.117 -0.048 0.000 1.088 285 I CA 1.332 62.592 61.300 -0.066 0.000 1.357 285 I CB -0.324 37.628 38.000 -0.080 0.000 1.051 285 I HN 0.186 nan 8.210 nan 0.000 0.409 286 V N -1.938 117.949 119.914 -0.044 0.000 2.970 286 V HA -0.087 4.037 4.120 0.008 0.000 0.260 286 V C 1.943 178.030 176.094 -0.011 0.000 1.100 286 V CA 1.776 64.060 62.300 -0.026 0.000 1.122 286 V CB -1.275 30.532 31.823 -0.026 0.000 0.721 286 V HN 0.594 nan 8.190 nan 0.000 0.483 287 T N -3.786 110.763 114.554 -0.007 0.000 3.054 287 T HA 0.185 4.540 4.350 0.008 0.000 0.255 287 T C 1.550 176.260 174.700 0.017 0.000 1.035 287 T CA 0.472 62.592 62.100 0.033 0.000 0.941 287 T CB 0.150 69.083 68.868 0.108 0.000 1.026 287 T HN 0.504 nan 8.240 nan 0.000 0.533 288 K N 1.783 122.170 120.400 -0.021 0.000 2.020 288 K HA -0.262 4.063 4.320 0.008 0.000 0.212 288 K C 2.218 178.817 176.600 -0.001 0.000 1.050 288 K CA 2.048 58.316 56.287 -0.031 0.000 0.929 288 K CB -0.227 32.251 32.500 -0.037 0.000 0.714 288 K HN 0.553 nan 8.250 nan 0.000 0.443 289 E N 0.328 120.534 120.200 0.011 0.000 2.110 289 E HA -0.180 4.175 4.350 0.008 0.000 0.193 289 E C 1.926 178.555 176.600 0.049 0.000 0.988 289 E CA 1.450 57.866 56.400 0.026 0.000 0.804 289 E CB -0.048 29.668 29.700 0.025 0.000 0.745 289 E HN 0.446 nan 8.360 nan 0.000 0.458 290 I N 0.242 120.841 120.570 0.049 0.000 2.617 290 I HA -0.145 4.030 4.170 0.008 0.000 0.256 290 I C 2.452 178.689 176.117 0.200 0.000 1.167 290 I CA 0.489 61.816 61.300 0.046 0.000 1.469 290 I CB -0.170 37.759 38.000 -0.118 0.000 1.098 290 I HN 0.108 nan 8.210 nan 0.000 0.436 291 S N 1.722 117.518 115.700 0.161 0.000 2.465 291 S HA -0.168 4.306 4.470 0.008 0.000 0.241 291 S C 0.877 175.533 174.600 0.093 0.000 1.000 291 S CA 1.620 59.856 58.200 0.059 0.000 0.964 291 S CB -0.566 62.555 63.200 -0.133 0.000 0.763 291 S HN 0.781 nan 8.310 nan 0.000 0.512 292 N N -0.384 118.377 118.700 0.101 0.000 2.581 292 N HA 0.109 4.854 4.740 0.008 0.000 0.274 292 N C -0.539 175.023 175.510 0.088 0.000 1.629 292 N CA -0.224 52.881 53.050 0.091 0.000 0.884 292 N CB 0.533 39.045 38.487 0.042 0.000 1.423 292 N HN 0.207 nan 8.380 nan 0.000 0.507 293 S N 0.000 115.770 115.700 0.117 0.000 2.498 293 S HA 0.000 4.475 4.470 0.008 0.000 0.327 293 S CA 0.000 58.262 58.200 0.104 0.000 1.107 293 S CB 0.000 63.275 63.200 0.125 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517