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 3kb1_1_B DATA FIRST_RESID 4 DATA SEQUENCE RVTDEDIKER LDKIGFRIAV XSGKGGVGKS TVTALLAVHY AKQGKKVGIL DATA SEQUENCE DADFLGPSIP HLFGLEKGKV AVSDEGLEPV LTQRLGIKVX SIQFLLXXXX DATA SEQUENCE XXXXXXXXLI AGXIREFLGR VAWGELDYLL IDLPPGTGDA PLTVXQDAKP DATA SEQUENCE NGAVIVSTPQ ELTAAVVEKA ITXAEQTKTA VLGIVENXAY FECPNCGERT DATA SEQUENCE YLFGEGKASE LARKYKIEFI TEIPIDSDLL KLSDLGRVEE YEPDWFEFFP DATA SEQUENCE YLEHH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.307 176.300 0.012 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.306 30.300 0.009 0.000 0.687 5 V N 4.731 124.657 119.914 0.019 0.000 2.681 5 V HA 0.026 4.143 4.120 -0.004 0.000 0.306 5 V C 0.498 176.604 176.094 0.020 0.000 1.077 5 V CA 1.357 63.673 62.300 0.026 0.000 1.224 5 V CB 0.624 32.473 31.823 0.043 0.000 0.879 5 V HN 0.476 nan 8.190 nan 0.000 0.494 6 T N 2.494 117.059 114.554 0.019 0.000 2.903 6 T HA 0.111 4.459 4.350 -0.004 0.000 0.314 6 T C 0.622 175.331 174.700 0.015 0.000 1.078 6 T CA 0.375 62.483 62.100 0.013 0.000 1.114 6 T CB 0.491 69.367 68.868 0.012 0.000 0.987 6 T HN 0.783 nan 8.240 nan 0.000 0.548 7 D N 0.531 120.936 120.400 0.009 0.000 2.378 7 D HA -0.013 4.624 4.640 -0.004 0.000 0.222 7 D C 1.763 178.068 176.300 0.007 0.000 0.980 7 D CA 1.015 55.020 54.000 0.007 0.000 0.907 7 D CB 0.073 40.874 40.800 0.001 0.000 0.899 7 D HN 0.940 nan 8.370 nan 0.000 0.527 8 E N -0.784 119.421 120.200 0.009 0.000 2.489 8 E HA 0.016 4.363 4.350 -0.004 0.000 0.204 8 E C 0.802 177.410 176.600 0.014 0.000 1.006 8 E CA 0.023 56.428 56.400 0.008 0.000 0.936 8 E CB 0.236 29.939 29.700 0.005 0.000 1.002 8 E HN -0.047 nan 8.360 nan 0.000 0.488 9 D N 0.970 121.382 120.400 0.020 0.000 2.234 9 D HA -0.033 4.604 4.640 -0.004 0.000 0.205 9 D C 1.735 178.058 176.300 0.038 0.000 0.962 9 D CA 0.566 54.582 54.000 0.027 0.000 0.855 9 D CB 0.198 41.016 40.800 0.029 0.000 0.951 9 D HN 0.134 nan 8.370 nan 0.000 0.500 10 I N 0.898 121.491 120.570 0.038 0.000 2.252 10 I HA -0.194 3.973 4.170 -0.004 0.000 0.245 10 I C 2.313 178.451 176.117 0.035 0.000 1.102 10 I CA 0.891 62.220 61.300 0.048 0.000 1.385 10 I CB -1.051 36.973 38.000 0.039 0.000 1.064 10 I HN 0.149 nan 8.210 nan 0.000 0.414 11 K N 1.735 122.146 120.400 0.018 0.000 2.032 11 K HA -0.273 4.044 4.320 -0.004 0.000 0.218 11 K C 1.838 178.446 176.600 0.013 0.000 1.054 11 K CA 2.486 58.777 56.287 0.007 0.000 0.941 11 K CB -0.126 32.376 32.500 0.003 0.000 0.720 11 K HN 0.305 nan 8.250 nan 0.000 0.449 12 E N -0.419 119.793 120.200 0.021 0.000 2.268 12 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 12 E C 1.984 178.607 176.600 0.039 0.000 0.995 12 E CA 0.904 57.319 56.400 0.024 0.000 0.836 12 E CB 0.018 29.733 29.700 0.024 0.000 0.763 12 E HN 0.222 nan 8.360 nan 0.000 0.491 13 R N 0.713 121.246 120.500 0.054 0.000 2.057 13 R HA 0.061 4.399 4.340 -0.004 0.000 0.224 13 R C 1.720 178.068 176.300 0.081 0.000 1.136 13 R CA 1.063 57.218 56.100 0.091 0.000 0.968 13 R CB -0.315 30.063 30.300 0.130 0.000 0.863 13 R HN 0.141 nan 8.270 nan 0.000 0.433 14 L N 0.660 121.908 121.223 0.042 0.000 2.551 14 L HA 0.016 4.353 4.340 -0.004 0.000 0.228 14 L C 0.906 177.766 176.870 -0.016 0.000 1.153 14 L CA 0.735 55.572 54.840 -0.005 0.000 0.851 14 L CB -0.338 41.697 42.059 -0.039 0.000 0.959 14 L HN 0.181 nan 8.230 nan 0.000 0.451 15 D N 0.044 120.444 120.400 0.001 0.000 2.378 15 D HA -0.110 4.528 4.640 -0.004 0.000 0.222 15 D C 1.821 178.122 176.300 0.001 0.000 0.980 15 D CA 0.714 54.711 54.000 -0.005 0.000 0.907 15 D CB 0.281 41.083 40.800 0.003 0.000 0.899 15 D HN 0.015 nan 8.370 nan 0.000 0.527 16 K N -0.340 120.068 120.400 0.014 0.000 2.354 16 K HA 0.178 4.495 4.320 -0.004 0.000 0.194 16 K C -0.084 176.520 176.600 0.008 0.000 1.038 16 K CA -0.103 56.198 56.287 0.023 0.000 1.052 16 K CB 0.793 33.323 32.500 0.049 0.000 0.861 16 K HN 0.121 nan 8.250 nan 0.000 0.535 17 I N 0.881 121.438 120.570 -0.022 0.000 2.301 17 I HA 0.122 4.290 4.170 -0.004 0.000 0.292 17 I C 1.586 177.647 176.117 -0.092 0.000 1.046 17 I CA -0.095 61.165 61.300 -0.067 0.000 1.282 17 I CB 1.238 39.166 38.000 -0.120 0.000 1.409 17 I HN 0.098 nan 8.210 nan 0.000 0.484 18 G N 5.789 114.532 108.800 -0.095 0.000 2.422 18 G HA2 -0.159 3.798 3.960 -0.004 0.000 0.218 18 G HA3 -0.159 3.798 3.960 -0.004 0.000 0.218 18 G C 0.268 175.097 174.900 -0.119 0.000 1.146 18 G CA 0.680 45.723 45.100 -0.094 0.000 0.769 18 G HN 0.417 nan 8.290 nan 0.000 0.547 19 F N -0.493 119.200 119.950 -0.428 0.000 2.604 19 F HA 0.580 5.105 4.527 -0.005 0.000 0.316 19 F C -0.751 174.892 175.800 -0.262 0.000 1.136 19 F CA -1.197 56.566 58.000 -0.394 0.000 0.989 19 F CB 1.645 40.277 39.000 -0.613 0.000 1.258 19 F HN -0.211 nan 8.300 nan 0.000 0.451 20 R N 6.766 127.122 120.500 -0.240 0.000 2.310 20 R HA 0.632 4.970 4.340 -0.004 0.000 0.324 20 R C -1.193 175.158 176.300 0.084 0.000 0.955 20 R CA -0.610 55.444 56.100 -0.077 0.000 0.830 20 R CB 1.570 31.762 30.300 -0.180 0.000 1.154 20 R HN 0.537 nan 8.270 nan 0.000 0.458 21 I N 1.912 122.630 120.570 0.247 0.000 2.412 21 I HA 0.489 4.656 4.170 -0.004 0.000 0.296 21 I C -0.018 176.186 176.117 0.145 0.000 0.987 21 I CA -0.833 60.643 61.300 0.293 0.000 1.180 21 I CB 2.041 40.257 38.000 0.360 0.000 1.340 21 I HN 0.573 nan 8.210 nan 0.000 0.455 22 A N 6.044 128.944 122.820 0.133 0.000 2.342 22 A HA 0.831 5.148 4.320 -0.004 0.000 0.323 22 A C -0.516 177.130 177.584 0.103 0.000 1.125 22 A CA -0.463 51.629 52.037 0.091 0.000 0.785 22 A CB 1.268 20.310 19.000 0.069 0.000 1.221 22 A HN 0.453 nan 8.150 nan 0.000 0.463 26 G N 0.920 109.743 108.800 0.037 0.000 2.559 26 G HA2 0.288 4.246 3.960 -0.004 0.000 0.216 26 G HA3 0.288 4.246 3.960 -0.004 0.000 0.216 26 G C 0.338 175.254 174.900 0.027 0.000 1.126 26 G CA 1.076 46.195 45.100 0.031 0.000 0.778 26 G HN 1.213 nan 8.290 nan 0.000 0.543 27 K N -2.955 117.461 120.400 0.027 0.000 2.872 27 K HA 0.465 4.782 4.320 -0.004 0.000 0.291 27 K C -0.157 176.457 176.600 0.023 0.000 1.000 27 K CA -0.593 55.708 56.287 0.023 0.000 0.750 27 K CB -0.152 32.360 32.500 0.020 0.000 1.415 27 K HN 0.048 nan 8.250 nan 0.000 0.361 28 G N -1.583 107.228 108.800 0.019 0.000 2.535 28 G HA2 0.464 4.422 3.960 -0.004 0.000 0.303 28 G HA3 0.464 4.422 3.960 -0.004 0.000 0.303 28 G C 0.832 175.738 174.900 0.011 0.000 1.237 28 G CA -0.130 44.980 45.100 0.016 0.000 0.986 28 G HN 1.476 nan 8.290 nan 0.000 0.494 29 G N -1.852 106.951 108.800 0.005 0.000 2.377 29 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.250 29 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.250 29 G C 1.627 176.526 174.900 -0.002 0.000 1.039 29 G CA 1.467 46.566 45.100 -0.001 0.000 0.625 29 G HN 1.876 nan 8.290 nan 0.000 0.526 30 V N -1.243 118.675 119.914 0.006 0.000 2.688 30 V HA 0.341 4.458 4.120 -0.004 0.000 0.256 30 V C 2.064 178.157 176.094 -0.003 0.000 1.084 30 V CA 1.746 64.049 62.300 0.006 0.000 1.103 30 V CB -1.123 30.711 31.823 0.018 0.000 0.688 30 V HN 2.488 nan 8.190 nan 0.000 0.480 31 G N 0.561 109.359 108.800 -0.003 0.000 2.414 31 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.256 31 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.256 31 G C 0.482 175.388 174.900 0.010 0.000 1.128 31 G CA 0.484 45.578 45.100 -0.010 0.000 0.944 31 G HN 0.697 nan 8.290 nan 0.000 0.500 32 K N -0.301 120.113 120.400 0.022 0.000 2.044 32 K HA 0.064 4.381 4.320 -0.004 0.000 0.204 32 K C 2.499 179.124 176.600 0.041 0.000 1.049 32 K CA 1.532 57.844 56.287 0.041 0.000 0.945 32 K CB -0.203 32.325 32.500 0.046 0.000 0.724 32 K HN 0.321 nan 8.250 nan 0.000 0.440 33 S N 0.357 116.075 115.700 0.030 0.000 2.383 33 S HA -0.083 4.384 4.470 -0.004 0.000 0.227 33 S C 1.856 176.465 174.600 0.014 0.000 1.026 33 S CA 1.611 59.830 58.200 0.032 0.000 0.981 33 S CB -0.244 62.972 63.200 0.026 0.000 0.818 33 S HN 0.416 nan 8.310 nan 0.000 0.472 34 T N 2.074 116.621 114.554 -0.012 0.000 2.777 34 T HA -0.031 4.316 4.350 -0.004 0.000 0.266 34 T C 1.947 176.642 174.700 -0.009 0.000 1.040 34 T CA 1.033 63.105 62.100 -0.047 0.000 1.141 34 T CB -0.359 68.465 68.868 -0.073 0.000 0.868 34 T HN 0.148 nan 8.240 nan 0.000 0.444 35 V N 1.549 121.484 119.914 0.035 0.000 2.295 35 V HA -0.207 3.910 4.120 -0.004 0.000 0.246 35 V C 2.777 178.903 176.094 0.055 0.000 1.049 35 V CA 2.092 64.460 62.300 0.113 0.000 1.024 35 V CB -1.155 30.762 31.823 0.157 0.000 0.648 35 V HN 0.539 nan 8.190 nan 0.000 0.447 36 T N 0.552 115.125 114.554 0.032 0.000 2.624 36 T HA -0.309 4.038 4.350 -0.004 0.000 0.268 36 T C 2.045 176.763 174.700 0.030 0.000 1.041 36 T CA 2.014 64.120 62.100 0.010 0.000 1.159 36 T CB -0.612 68.288 68.868 0.054 0.000 0.863 36 T HN 0.606 nan 8.240 nan 0.000 0.434 37 A N 1.240 124.110 122.820 0.083 0.000 1.892 37 A HA -0.096 4.222 4.320 -0.004 0.000 0.218 37 A C 2.170 179.837 177.584 0.138 0.000 1.188 37 A CA 1.508 53.651 52.037 0.177 0.000 0.631 37 A CB -0.846 18.106 19.000 -0.081 0.000 0.822 37 A HN 0.371 nan 8.150 nan 0.000 0.447 38 L N -1.302 119.953 121.223 0.054 0.000 2.201 38 L HA -0.062 4.275 4.340 -0.004 0.000 0.212 38 L C 2.246 179.059 176.870 -0.096 0.000 1.105 38 L CA 1.285 56.182 54.840 0.095 0.000 0.775 38 L CB -1.000 41.217 42.059 0.262 0.000 0.913 38 L HN 0.462 nan 8.230 nan 0.000 0.440 39 L N -0.904 120.076 121.223 -0.406 0.000 2.270 39 L HA 0.114 4.451 4.340 -0.004 0.000 0.210 39 L C 2.348 179.046 176.870 -0.287 0.000 1.104 39 L CA 1.421 55.770 54.840 -0.818 0.000 0.804 39 L CB -0.607 40.825 42.059 -1.046 0.000 0.937 39 L HN 0.132 nan 8.230 nan 0.000 0.450 40 A N -1.366 121.409 122.820 -0.075 0.000 1.930 40 A HA -0.037 4.280 4.320 -0.004 0.000 0.215 40 A C 2.185 179.799 177.584 0.049 0.000 1.176 40 A CA 1.472 53.529 52.037 0.034 0.000 0.632 40 A CB -0.780 18.265 19.000 0.075 0.000 0.819 40 A HN 0.210 nan 8.150 nan 0.000 0.445 41 V N -0.093 119.879 119.914 0.096 0.000 2.427 41 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 41 V C 2.469 178.586 176.094 0.039 0.000 1.051 41 V CA 2.415 64.782 62.300 0.112 0.000 1.048 41 V CB -0.926 31.008 31.823 0.185 0.000 0.666 41 V HN 0.886 nan 8.190 nan 0.000 0.456 42 H N -0.475 118.529 119.070 -0.110 0.000 2.290 42 H HA -0.227 4.326 4.556 -0.004 0.000 0.298 42 H C 2.047 177.252 175.328 -0.204 0.000 1.087 42 H CA 2.318 58.246 56.048 -0.201 0.000 1.291 42 H CB -0.420 29.098 29.762 -0.407 0.000 1.369 42 H HN 0.436 nan 8.280 nan 0.000 0.492 43 Y N -0.011 119.993 120.300 -0.493 0.000 2.373 43 Y HA 0.075 4.623 4.550 -0.004 0.000 0.293 43 Y C 2.746 178.482 175.900 -0.273 0.000 1.129 43 Y CA 0.939 58.733 58.100 -0.510 0.000 1.226 43 Y CB -0.712 37.468 38.460 -0.468 0.000 1.000 43 Y HN 0.452 nan 8.280 nan 0.000 0.549 44 A N 0.249 123.060 122.820 -0.015 0.000 1.854 44 A HA -0.146 4.172 4.320 -0.004 0.000 0.214 44 A C 2.122 179.692 177.584 -0.023 0.000 1.192 44 A CA 1.365 53.400 52.037 -0.003 0.000 0.611 44 A CB -0.445 18.559 19.000 0.007 0.000 0.832 44 A HN 0.346 nan 8.150 nan 0.000 0.442 45 K N 0.070 120.445 120.400 -0.041 0.000 2.360 45 K HA -0.143 4.174 4.320 -0.004 0.000 0.201 45 K C 1.532 178.100 176.600 -0.055 0.000 1.046 45 K CA 1.297 57.562 56.287 -0.037 0.000 0.940 45 K CB -0.128 32.354 32.500 -0.031 0.000 0.748 45 K HN 0.607 nan 8.250 nan 0.000 0.465 46 Q N -0.570 119.176 119.800 -0.090 0.000 2.320 46 Q HA 0.079 4.417 4.340 -0.004 0.000 0.201 46 Q C 0.864 176.861 176.000 -0.005 0.000 0.910 46 Q CA 0.445 56.209 55.803 -0.065 0.000 0.946 46 Q CB 0.862 29.529 28.738 -0.119 0.000 1.062 46 Q HN 0.524 nan 8.270 nan 0.000 0.503 47 G N 1.471 110.272 108.800 0.002 0.000 2.195 47 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.246 47 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.246 47 G C 0.076 175.004 174.900 0.048 0.000 0.984 47 G CA -0.198 44.918 45.100 0.027 0.000 0.633 47 G HN 0.230 nan 8.290 nan 0.000 0.525 48 K N 0.683 121.114 120.400 0.052 0.000 2.258 48 K HA 0.419 4.736 4.320 -0.004 0.000 0.264 48 K C 0.190 176.826 176.600 0.059 0.000 1.007 48 K CA -0.064 56.268 56.287 0.075 0.000 0.941 48 K CB 0.655 33.191 32.500 0.061 0.000 0.966 48 K HN 0.160 nan 8.250 nan 0.000 0.480 49 K N 1.799 122.242 120.400 0.071 0.000 2.262 49 K HA 0.218 4.535 4.320 -0.004 0.000 0.282 49 K C -0.683 175.954 176.600 0.060 0.000 1.066 49 K CA -0.441 55.881 56.287 0.059 0.000 0.901 49 K CB 1.046 33.584 32.500 0.063 0.000 1.089 49 K HN 0.203 nan 8.250 nan 0.000 0.476 50 V N 1.532 121.474 119.914 0.047 0.000 2.769 50 V HA 0.689 4.806 4.120 -0.004 0.000 0.312 50 V C 0.411 176.536 176.094 0.050 0.000 1.058 50 V CA -0.918 61.408 62.300 0.044 0.000 0.952 50 V CB 1.983 33.823 31.823 0.029 0.000 1.019 50 V HN 0.906 nan 8.190 nan 0.000 0.445 51 G N 2.628 111.448 108.800 0.033 0.000 2.662 51 G HA2 0.763 4.720 3.960 -0.004 0.000 0.302 51 G HA3 0.763 4.720 3.960 -0.004 0.000 0.302 51 G C -1.395 173.484 174.900 -0.035 0.000 1.389 51 G CA -0.525 44.620 45.100 0.075 0.000 0.998 51 G HN 0.568 nan 8.290 nan 0.000 0.502 52 I N 1.459 122.066 120.570 0.062 0.000 2.433 52 I HA 0.403 4.571 4.170 -0.004 0.000 0.292 52 I C -0.567 175.594 176.117 0.074 0.000 1.001 52 I CA -0.775 60.536 61.300 0.019 0.000 1.119 52 I CB 2.477 40.508 38.000 0.052 0.000 1.289 52 I HN 0.218 nan 8.210 nan 0.000 0.438 53 L N 5.525 126.741 121.223 -0.012 0.000 2.387 53 L HA 0.342 4.679 4.340 -0.004 0.000 0.259 53 L C -0.422 176.502 176.870 0.091 0.000 1.050 53 L CA -0.537 54.350 54.840 0.078 0.000 0.922 53 L CB 0.557 42.613 42.059 -0.005 0.000 1.280 53 L HN 0.556 nan 8.230 nan 0.000 0.449 54 D N 3.506 123.931 120.400 0.043 0.000 2.383 54 D HA 0.038 4.676 4.640 -0.004 0.000 0.275 54 D C 0.815 177.185 176.300 0.117 0.000 1.344 54 D CA 0.510 54.532 54.000 0.038 0.000 0.984 54 D CB 1.190 41.954 40.800 -0.059 0.000 1.104 54 D HN 0.528 nan 8.370 nan 0.000 0.524 55 A N 3.864 126.802 122.820 0.198 0.000 2.507 55 A HA 0.112 4.430 4.320 -0.004 0.000 0.270 55 A C 0.539 178.360 177.584 0.394 0.000 1.318 55 A CA -0.446 51.804 52.037 0.355 0.000 0.924 55 A CB 0.202 19.374 19.000 0.286 0.000 1.061 55 A HN 0.442 nan 8.150 nan 0.000 0.516 56 D N -0.494 120.060 120.400 0.257 0.000 2.493 56 D HA 0.377 5.015 4.640 -0.004 0.000 0.235 56 D C 0.278 176.725 176.300 0.246 0.000 1.117 56 D CA -0.608 53.532 54.000 0.234 0.000 0.930 56 D CB -0.173 40.698 40.800 0.119 0.000 1.010 56 D HN 0.163 nan 8.370 nan 0.000 0.514 57 F N 1.587 121.560 119.950 0.038 0.000 2.186 57 F HA -0.069 4.455 4.527 -0.005 0.000 0.299 57 F C 2.152 177.963 175.800 0.019 0.000 1.090 57 F CA 0.479 58.498 58.000 0.032 0.000 1.307 57 F CB -0.544 38.471 39.000 0.025 0.000 1.019 57 F HN 0.319 nan 8.300 nan 0.000 0.489 58 L N -0.800 120.554 121.223 0.218 0.000 1.971 58 L HA -0.118 4.220 4.340 -0.004 0.000 0.215 58 L C 1.465 178.379 176.870 0.074 0.000 1.072 58 L CA 1.600 56.509 54.840 0.115 0.000 0.758 58 L CB -1.054 41.054 42.059 0.081 0.000 0.889 58 L HN 0.247 nan 8.230 nan 0.000 0.433 59 G N -0.020 108.817 108.800 0.063 0.000 3.598 59 G HA2 0.367 4.324 3.960 -0.004 0.000 0.320 59 G HA3 0.367 4.324 3.960 -0.004 0.000 0.320 59 G C -2.765 172.146 174.900 0.018 0.000 1.560 59 G CA -0.499 44.618 45.100 0.028 0.000 0.904 59 G HN -0.094 nan 8.290 nan 0.000 0.489 60 P HA 0.154 nan 4.420 nan 0.000 0.273 60 P C 0.602 177.900 177.300 -0.004 0.000 1.319 60 P CA -0.079 63.012 63.100 -0.016 0.000 0.885 60 P CB 1.226 32.885 31.700 -0.068 0.000 1.015 61 S N 2.536 118.243 115.700 0.012 0.000 2.559 61 S HA 0.101 4.568 4.470 -0.004 0.000 0.226 61 S C 1.734 176.380 174.600 0.076 0.000 1.000 61 S CA -0.332 57.883 58.200 0.025 0.000 0.948 61 S CB -0.135 63.056 63.200 -0.014 0.000 0.870 61 S HN 0.206 nan 8.310 nan 0.000 0.497 62 I N 3.415 124.031 120.570 0.078 0.000 2.142 62 I HA -0.048 4.120 4.170 -0.004 0.000 0.240 62 I C -0.419 175.840 176.117 0.237 0.000 1.078 62 I CA 0.994 62.386 61.300 0.153 0.000 1.343 62 I CB -2.104 35.991 38.000 0.158 0.000 1.046 62 I HN 0.193 nan 8.210 nan 0.000 0.405 63 P HA -0.232 nan 4.420 nan 0.000 0.218 63 P C 1.614 179.056 177.300 0.236 0.000 1.148 63 P CA 1.744 64.994 63.100 0.250 0.000 0.822 63 P CB -0.494 31.300 31.700 0.157 0.000 0.784 64 H N 0.306 119.428 119.070 0.086 0.000 2.495 64 H HA 0.075 4.628 4.556 -0.004 0.000 0.287 64 H C 1.876 177.194 175.328 -0.017 0.000 1.033 64 H CA 0.610 56.683 56.048 0.042 0.000 1.307 64 H CB -0.373 29.398 29.762 0.014 0.000 1.401 64 H HN 0.098 nan 8.280 nan 0.000 0.555 65 L N -0.483 120.738 121.223 -0.003 0.000 2.217 65 L HA -0.072 4.266 4.340 -0.004 0.000 0.211 65 L C 1.028 177.615 176.870 -0.472 0.000 1.107 65 L CA 0.616 55.297 54.840 -0.264 0.000 0.783 65 L CB -0.151 41.645 42.059 -0.439 0.000 0.919 65 L HN 0.102 nan 8.230 nan 0.000 0.442 66 F N -0.463 119.484 119.950 -0.004 0.000 2.708 66 F HA 0.361 4.886 4.527 -0.003 0.000 0.300 66 F C 1.531 177.316 175.800 -0.024 0.000 1.118 66 F CA -0.255 57.745 58.000 -0.001 0.000 1.307 66 F CB -0.090 38.930 39.000 0.034 0.000 0.986 66 F HN 0.016 nan 8.300 nan 0.000 0.522 67 G N 1.140 109.954 108.800 0.023 0.000 2.341 67 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.292 67 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.292 67 G C 0.274 175.202 174.900 0.047 0.000 1.021 67 G CA 0.042 45.132 45.100 -0.017 0.000 0.905 67 G HN 0.261 nan 8.290 nan 0.000 0.508 68 L N -0.115 121.178 121.223 0.117 0.000 2.978 68 L HA 0.396 4.733 4.340 -0.004 0.000 0.239 68 L C 1.671 178.642 176.870 0.169 0.000 1.293 68 L CA 0.052 54.977 54.840 0.140 0.000 1.085 68 L CB 0.711 42.934 42.059 0.275 0.000 1.432 68 L HN 0.239 nan 8.230 nan 0.000 0.512 69 E N 0.849 121.108 120.200 0.099 0.000 2.472 69 E HA -0.130 4.218 4.350 -0.004 0.000 0.200 69 E C 1.254 177.896 176.600 0.071 0.000 1.046 69 E CA 0.397 56.862 56.400 0.108 0.000 0.871 69 E CB 0.052 29.793 29.700 0.068 0.000 0.806 69 E HN 0.396 nan 8.360 nan 0.000 0.533 70 K N -0.124 120.279 120.400 0.006 0.000 3.322 70 K HA 0.140 4.458 4.320 -0.004 0.000 0.291 70 K C 0.319 176.828 176.600 -0.152 0.000 1.131 70 K CA 0.141 56.392 56.287 -0.060 0.000 1.185 70 K CB -0.290 32.158 32.500 -0.088 0.000 1.338 70 K HN -0.046 nan 8.250 nan 0.000 0.380 71 G N 1.741 110.522 108.800 -0.031 0.000 2.195 71 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.264 71 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.264 71 G C -0.770 174.050 174.900 -0.132 0.000 1.148 71 G CA -0.026 45.062 45.100 -0.019 0.000 1.023 71 G HN 0.501 nan 8.290 nan 0.000 0.429 72 K N 2.183 122.372 120.400 -0.352 0.000 2.636 72 K HA 0.289 4.606 4.320 -0.004 0.000 0.286 72 K C -0.744 175.722 176.600 -0.224 0.000 1.100 72 K CA -0.562 55.613 56.287 -0.187 0.000 0.991 72 K CB 1.461 33.870 32.500 -0.152 0.000 1.323 72 K HN 0.309 nan 8.250 nan 0.000 0.478 73 V N 2.899 122.757 119.914 -0.093 0.000 2.406 73 V HA 0.708 4.825 4.120 -0.004 0.000 0.272 73 V C 0.342 176.396 176.094 -0.066 0.000 1.043 73 V CA -0.694 61.564 62.300 -0.070 0.000 0.915 73 V CB 0.992 32.830 31.823 0.025 0.000 0.988 73 V HN 0.806 nan 8.190 nan 0.000 0.466 74 A N 4.412 127.179 122.820 -0.088 0.000 2.320 74 A HA 0.852 5.169 4.320 -0.004 0.000 0.334 74 A C -0.535 177.011 177.584 -0.062 0.000 1.147 74 A CA -0.663 51.332 52.037 -0.069 0.000 0.820 74 A CB 1.867 20.819 19.000 -0.078 0.000 1.218 74 A HN 1.062 nan 8.150 nan 0.000 0.482 75 V N 1.994 121.880 119.914 -0.046 0.000 2.540 75 V HA 0.750 4.868 4.120 -0.004 0.000 0.302 75 V C 0.046 176.117 176.094 -0.037 0.000 1.035 75 V CA 0.456 62.732 62.300 -0.041 0.000 0.873 75 V CB 1.532 33.341 31.823 -0.024 0.000 0.992 75 V HN 1.557 nan 8.190 nan 0.000 0.428 76 S N 3.619 119.295 115.700 -0.041 0.000 2.841 76 S HA 0.533 5.000 4.470 -0.004 0.000 0.318 76 S C 0.555 175.139 174.600 -0.027 0.000 1.127 76 S CA -0.149 58.030 58.200 -0.034 0.000 0.883 76 S CB 1.490 64.666 63.200 -0.040 0.000 1.271 76 S HN 0.687 nan 8.310 nan 0.000 0.567 77 D N 1.260 121.647 120.400 -0.021 0.000 2.106 77 D HA -0.163 4.474 4.640 -0.004 0.000 0.191 77 D C 1.567 177.858 176.300 -0.015 0.000 0.997 77 D CA 1.477 55.468 54.000 -0.015 0.000 0.834 77 D CB -0.557 40.236 40.800 -0.011 0.000 0.956 77 D HN 0.648 nan 8.370 nan 0.000 0.448 78 E N 1.030 121.217 120.200 -0.022 0.000 2.209 78 E HA -0.006 4.341 4.350 -0.004 0.000 0.196 78 E C 1.635 178.216 176.600 -0.032 0.000 0.993 78 E CA 1.203 57.589 56.400 -0.024 0.000 0.819 78 E CB -0.165 29.514 29.700 -0.035 0.000 0.745 78 E HN 0.460 nan 8.360 nan 0.000 0.477 79 G N -0.006 108.771 108.800 -0.039 0.000 2.255 79 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.216 79 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.216 79 G C -1.424 173.439 174.900 -0.063 0.000 1.307 79 G CA -0.557 44.520 45.100 -0.039 0.000 1.162 79 G HN 0.040 nan 8.290 nan 0.000 0.494 80 L N 2.047 123.225 121.223 -0.075 0.000 2.385 80 L HA 0.372 4.710 4.340 -0.004 0.000 0.281 80 L C 0.526 177.289 176.870 -0.178 0.000 1.106 80 L CA -0.070 54.713 54.840 -0.096 0.000 0.856 80 L CB 0.886 42.908 42.059 -0.062 0.000 1.186 80 L HN 0.357 nan 8.230 nan 0.000 0.453 81 E N 6.011 126.120 120.200 -0.152 0.000 2.299 81 E HA 0.137 4.485 4.350 -0.004 0.000 0.272 81 E C -2.123 174.348 176.600 -0.216 0.000 1.043 81 E CA -1.642 54.650 56.400 -0.180 0.000 0.895 81 E CB 0.350 29.973 29.700 -0.130 0.000 1.011 81 E HN 0.305 nan 8.360 nan 0.000 0.432 82 P HA 0.023 nan 4.420 nan 0.000 0.280 82 P C 0.120 177.315 177.300 -0.176 0.000 1.244 82 P CA -0.432 62.504 63.100 -0.273 0.000 0.784 82 P CB 0.860 32.271 31.700 -0.482 0.000 0.913 83 V N 2.893 122.706 119.914 -0.167 0.000 2.655 83 V HA 0.176 4.293 4.120 -0.004 0.000 0.300 83 V C -0.071 175.951 176.094 -0.120 0.000 1.044 83 V CA -0.120 62.048 62.300 -0.219 0.000 1.095 83 V CB -0.467 31.080 31.823 -0.460 0.000 0.952 83 V HN 0.278 nan 8.190 nan 0.000 0.485 84 L N 5.067 126.222 121.223 -0.114 0.000 2.325 84 L HA 0.523 4.860 4.340 -0.004 0.000 0.279 84 L C 0.936 177.754 176.870 -0.086 0.000 1.054 84 L CA -0.324 54.462 54.840 -0.089 0.000 0.804 84 L CB 1.908 43.924 42.059 -0.072 0.000 1.200 84 L HN 0.989 nan 8.230 nan 0.000 0.436 85 T N -1.106 113.382 114.554 -0.109 0.000 2.919 85 T HA 0.154 4.501 4.350 -0.004 0.000 0.302 85 T C 0.734 175.417 174.700 -0.029 0.000 1.031 85 T CA -0.500 61.555 62.100 -0.074 0.000 1.127 85 T CB 1.191 69.958 68.868 -0.170 0.000 0.952 85 T HN 0.651 nan 8.240 nan 0.000 0.540 86 Q N 1.632 121.434 119.800 0.004 0.000 1.975 86 Q HA -0.095 4.242 4.340 -0.004 0.000 0.205 86 Q C 2.610 178.616 176.000 0.010 0.000 0.990 86 Q CA 1.556 57.361 55.803 0.003 0.000 0.845 86 Q CB -0.182 28.562 28.738 0.010 0.000 0.913 86 Q HN 0.714 nan 8.270 nan 0.000 0.420 87 R N 0.418 120.937 120.500 0.032 0.000 2.096 87 R HA -0.132 4.205 4.340 -0.004 0.000 0.229 87 R C 1.979 178.293 176.300 0.024 0.000 1.134 87 R CA 1.664 57.785 56.100 0.035 0.000 0.917 87 R CB -0.251 30.086 30.300 0.061 0.000 0.832 87 R HN 0.265 nan 8.270 nan 0.000 0.430 88 L N -0.998 120.241 121.223 0.027 0.000 2.529 88 L HA 0.246 4.583 4.340 -0.004 0.000 0.223 88 L C 0.949 177.811 176.870 -0.014 0.000 1.113 88 L CA 0.383 55.229 54.840 0.010 0.000 0.861 88 L CB 0.365 42.438 42.059 0.022 0.000 1.012 88 L HN 0.632 nan 8.230 nan 0.000 0.461 89 G N 1.974 110.756 108.800 -0.031 0.000 2.256 89 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.272 89 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.272 89 G C -0.027 174.839 174.900 -0.056 0.000 1.076 89 G CA -0.151 44.925 45.100 -0.041 0.000 0.882 89 G HN 0.300 nan 8.290 nan 0.000 0.497 90 I N 0.405 120.908 120.570 -0.113 0.000 2.365 90 I HA 0.252 4.420 4.170 -0.004 0.000 0.291 90 I C 0.872 176.927 176.117 -0.103 0.000 1.004 90 I CA -0.666 60.561 61.300 -0.122 0.000 1.311 90 I CB 1.014 38.868 38.000 -0.244 0.000 1.401 90 I HN -0.034 nan 8.210 nan 0.000 0.491 91 K N 5.693 126.097 120.400 0.006 0.000 2.379 91 K HA 0.416 4.733 4.320 -0.004 0.000 0.284 91 K C -0.457 176.227 176.600 0.140 0.000 1.044 91 K CA -0.194 56.133 56.287 0.066 0.000 0.974 91 K CB 1.300 33.900 32.500 0.166 0.000 0.962 91 K HN 0.352 nan 8.250 nan 0.000 0.474 95 I N 1.385 121.793 120.570 -0.270 0.000 3.241 95 I HA 0.017 4.184 4.170 -0.004 0.000 0.280 95 I C 1.881 177.894 176.117 -0.173 0.000 1.320 95 I CA 0.652 61.882 61.300 -0.118 0.000 1.413 95 I CB -0.244 37.584 38.000 -0.286 0.000 1.060 95 I HN 0.541 nan 8.210 nan 0.000 0.500 96 Q N 1.351 120.961 119.800 -0.316 0.000 2.167 96 Q HA -0.094 4.243 4.340 -0.004 0.000 0.202 96 Q C 1.382 177.366 176.000 -0.026 0.000 0.970 96 Q CA 1.396 57.074 55.803 -0.207 0.000 0.855 96 Q CB -0.180 28.384 28.738 -0.289 0.000 0.911 96 Q HN 0.615 nan 8.270 nan 0.000 0.438 97 F N 0.014 119.946 119.950 -0.029 0.000 2.716 97 F HA 0.061 4.585 4.527 -0.005 0.000 0.301 97 F C 0.333 176.126 175.800 -0.011 0.000 1.210 97 F CA 0.109 58.093 58.000 -0.028 0.000 1.422 97 F CB 0.013 38.977 39.000 -0.059 0.000 1.073 97 F HN -0.114 nan 8.300 nan 0.000 0.525 98 L N 1.529 122.833 121.223 0.135 0.000 2.489 98 L HA 0.252 4.589 4.340 -0.004 0.000 0.257 98 L C -0.276 176.631 176.870 0.061 0.000 1.215 98 L CA -0.101 54.794 54.840 0.092 0.000 0.915 98 L CB 0.954 43.065 42.059 0.086 0.000 1.146 98 L HN -0.038 nan 8.230 nan 0.000 0.494 113 I N 0.566 121.029 120.570 -0.178 0.000 2.423 113 I HA -0.015 4.152 4.170 -0.004 0.000 0.254 113 I C 2.242 178.224 176.117 -0.225 0.000 1.151 113 I CA 2.037 63.138 61.300 -0.331 0.000 1.421 113 I CB -0.908 36.664 38.000 -0.714 0.000 1.079 113 I HN 0.310 nan 8.210 nan 0.000 0.431 114 A N 1.090 123.817 122.820 -0.154 0.000 1.972 114 A HA 0.228 4.545 4.320 -0.004 0.000 0.219 114 A C 1.806 179.345 177.584 -0.075 0.000 1.169 114 A CA 1.258 53.233 52.037 -0.103 0.000 0.635 114 A CB -1.494 17.460 19.000 -0.077 0.000 0.810 114 A HN 0.588 nan 8.150 nan 0.000 0.446 118 R N 0.720 121.211 120.500 -0.015 0.000 2.115 118 R HA -0.114 4.223 4.340 -0.004 0.000 0.230 118 R C 1.647 177.982 176.300 0.058 0.000 1.111 118 R CA 1.414 57.529 56.100 0.025 0.000 0.976 118 R CB 0.018 30.318 30.300 0.001 0.000 0.870 118 R HN 0.236 nan 8.270 nan 0.000 0.445 119 E N 0.180 120.387 120.200 0.012 0.000 2.076 119 E HA -0.079 4.268 4.350 -0.004 0.000 0.190 119 E C 1.464 178.222 176.600 0.264 0.000 0.979 119 E CA 0.957 57.399 56.400 0.071 0.000 0.807 119 E CB -0.086 29.606 29.700 -0.014 0.000 0.761 119 E HN 0.093 nan 8.360 nan 0.000 0.454 120 F N 0.105 120.152 119.950 0.161 0.000 2.333 120 F HA -0.058 4.467 4.527 -0.005 0.000 0.300 120 F C 1.874 177.917 175.800 0.405 0.000 1.083 120 F CA 0.755 58.908 58.000 0.255 0.000 1.395 120 F CB -0.517 38.649 39.000 0.276 0.000 1.056 120 F HN 0.077 nan 8.300 nan 0.000 0.529 121 L N -1.792 119.695 121.223 0.441 0.000 2.477 121 L HA 0.145 4.482 4.340 -0.004 0.000 0.220 121 L C 2.305 179.336 176.870 0.269 0.000 1.106 121 L CA 0.820 55.859 54.840 0.333 0.000 0.851 121 L CB -0.337 41.825 42.059 0.172 0.000 0.994 121 L HN 0.150 nan 8.230 nan 0.000 0.462 122 G N -1.312 107.619 108.800 0.220 0.000 2.780 122 G HA2 0.006 3.963 3.960 -0.004 0.000 0.198 122 G HA3 0.006 3.963 3.960 -0.004 0.000 0.198 122 G C 1.617 176.591 174.900 0.123 0.000 1.067 122 G CA -0.205 44.983 45.100 0.148 0.000 0.765 122 G HN -0.026 nan 8.290 nan 0.000 0.581 123 R N 0.410 120.986 120.500 0.126 0.000 2.090 123 R HA 0.151 4.489 4.340 -0.004 0.000 0.219 123 R C 0.853 177.164 176.300 0.018 0.000 1.100 123 R CA 0.137 56.283 56.100 0.075 0.000 0.991 123 R CB -0.537 29.814 30.300 0.085 0.000 0.893 123 R HN 0.217 nan 8.270 nan 0.000 0.443 124 V N 1.982 121.894 119.914 -0.003 0.000 2.872 124 V HA 0.030 4.148 4.120 -0.004 0.000 0.307 124 V C 0.666 176.555 176.094 -0.342 0.000 1.072 124 V CA -0.034 62.094 62.300 -0.286 0.000 1.148 124 V CB 1.024 32.477 31.823 -0.617 0.000 0.954 124 V HN 0.266 nan 8.190 nan 0.000 0.490 125 A N 4.056 126.641 122.820 -0.391 0.000 2.880 125 A HA 0.362 4.680 4.320 -0.004 0.000 0.328 125 A C 0.292 177.731 177.584 -0.243 0.000 1.440 125 A CA -0.522 51.382 52.037 -0.222 0.000 1.068 125 A CB -0.513 18.405 19.000 -0.138 0.000 1.163 125 A HN 0.972 nan 8.150 nan 0.000 0.510 126 W N 2.366 123.667 121.300 0.002 0.000 2.825 126 W HA 0.290 4.947 4.660 -0.005 0.000 0.243 126 W C 1.665 178.181 176.519 -0.005 0.000 1.293 126 W CA 0.966 58.308 57.345 -0.005 0.000 1.403 126 W CB -0.063 29.396 29.460 -0.000 0.000 1.134 126 W HN 1.002 nan 8.180 nan 0.000 0.666 127 G N 1.343 110.230 108.800 0.145 0.000 2.581 127 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.291 127 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.291 127 G C -0.204 174.762 174.900 0.110 0.000 1.277 127 G CA 0.002 45.158 45.100 0.094 0.000 0.959 127 G HN 0.253 nan 8.290 nan 0.000 0.554 128 E N 0.690 120.937 120.200 0.078 0.000 2.073 128 E HA 0.472 4.819 4.350 -0.004 0.000 0.269 128 E C -0.368 176.272 176.600 0.068 0.000 0.917 128 E CA -0.448 55.991 56.400 0.065 0.000 0.757 128 E CB 0.970 30.697 29.700 0.045 0.000 1.111 128 E HN 0.592 nan 8.360 nan 0.000 0.410 129 L N 0.223 121.486 121.223 0.067 0.000 2.371 129 L HA 0.519 4.857 4.340 -0.004 0.000 0.262 129 L C 0.070 176.949 176.870 0.015 0.000 1.006 129 L CA -0.595 54.279 54.840 0.057 0.000 0.818 129 L CB 1.199 43.307 42.059 0.081 0.000 1.354 129 L HN 0.057 nan 8.230 nan 0.000 0.415 130 D N -0.125 120.287 120.400 0.020 0.000 2.103 130 D HA -0.002 4.635 4.640 -0.004 0.000 0.199 130 D C -0.491 175.598 176.300 -0.351 0.000 0.978 130 D CA 1.935 55.899 54.000 -0.060 0.000 0.829 130 D CB -0.163 40.682 40.800 0.076 0.000 0.981 130 D HN 0.489 nan 8.370 nan 0.000 0.464 131 Y N -0.638 119.563 120.300 -0.166 0.000 2.446 131 Y HA 0.514 5.061 4.550 -0.004 0.000 0.345 131 Y C -0.880 174.925 175.900 -0.158 0.000 0.984 131 Y CA -1.369 56.611 58.100 -0.201 0.000 1.058 131 Y CB 1.982 40.174 38.460 -0.447 0.000 1.220 131 Y HN -0.204 nan 8.280 nan 0.000 0.455 132 L N 4.271 125.483 121.223 -0.018 0.000 2.388 132 L HA 0.568 4.906 4.340 -0.004 0.000 0.267 132 L C -2.001 174.821 176.870 -0.081 0.000 0.995 132 L CA -0.575 54.163 54.840 -0.170 0.000 0.864 132 L CB 0.497 42.332 42.059 -0.373 0.000 1.216 132 L HN 0.464 nan 8.230 nan 0.000 0.430 133 L N 5.860 127.057 121.223 -0.044 0.000 2.305 133 L HA 0.457 4.794 4.340 -0.004 0.000 0.281 133 L C -0.173 176.680 176.870 -0.027 0.000 1.085 133 L CA 0.322 55.165 54.840 0.005 0.000 0.813 133 L CB 1.139 43.210 42.059 0.021 0.000 1.157 133 L HN 0.486 nan 8.230 nan 0.000 0.436 134 I N 2.286 122.858 120.570 0.005 0.000 2.362 134 I HA 0.216 4.383 4.170 -0.004 0.000 0.289 134 I C -0.362 175.787 176.117 0.053 0.000 0.994 134 I CA -0.531 60.779 61.300 0.017 0.000 1.158 134 I CB 1.593 39.604 38.000 0.019 0.000 1.315 134 I HN 0.463 nan 8.210 nan 0.000 0.451 135 D N 7.845 128.287 120.400 0.069 0.000 2.500 135 D HA 0.330 4.967 4.640 -0.004 0.000 0.219 135 D C -0.108 176.251 176.300 0.099 0.000 1.137 135 D CA -0.245 53.803 54.000 0.079 0.000 0.946 135 D CB 0.308 41.155 40.800 0.079 0.000 1.022 135 D HN 0.293 nan 8.370 nan 0.000 0.518 136 L N 3.543 124.820 121.223 0.090 0.000 2.479 136 L HA 0.290 4.627 4.340 -0.004 0.000 0.270 136 L C -1.533 175.394 176.870 0.094 0.000 1.236 136 L CA -1.531 53.365 54.840 0.093 0.000 0.823 136 L CB -0.080 42.020 42.059 0.068 0.000 1.098 136 L HN 0.291 nan 8.230 nan 0.000 0.500 137 P HA 0.159 nan 4.420 nan 0.000 0.274 137 P C -2.618 174.716 177.300 0.057 0.000 1.246 137 P CA -1.451 61.700 63.100 0.085 0.000 0.795 137 P CB -0.182 31.560 31.700 0.070 0.000 1.006 138 P HA 0.167 nan 4.420 nan 0.000 0.272 138 P C 0.423 177.741 177.300 0.029 0.000 1.230 138 P CA 0.883 64.006 63.100 0.038 0.000 0.788 138 P CB 0.029 31.749 31.700 0.034 0.000 0.949 139 G N 0.792 109.608 108.800 0.027 0.000 2.710 139 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.668 139 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.668 139 G C 0.217 175.128 174.900 0.019 0.000 1.320 139 G CA 0.033 45.145 45.100 0.021 0.000 0.860 139 G HN 0.756 nan 8.290 nan 0.000 0.538 140 T N -1.585 112.977 114.554 0.013 0.000 3.182 140 T HA 0.614 4.962 4.350 -0.004 0.000 0.277 140 T C 1.436 176.137 174.700 0.002 0.000 1.013 140 T CA 1.089 63.195 62.100 0.010 0.000 0.900 140 T CB 0.553 69.427 68.868 0.009 0.000 1.098 140 T HN 1.818 nan 8.240 nan 0.000 0.543 141 G N 1.108 109.908 108.800 -0.000 0.000 2.481 141 G HA2 0.192 4.149 3.960 -0.004 0.000 0.251 141 G HA3 0.192 4.149 3.960 -0.004 0.000 0.251 141 G C 0.443 175.335 174.900 -0.013 0.000 1.492 141 G CA -0.114 44.981 45.100 -0.007 0.000 1.060 141 G HN 0.234 nan 8.290 nan 0.000 0.553 142 D N -0.226 120.162 120.400 -0.020 0.000 2.162 142 D HA -0.020 4.617 4.640 -0.004 0.000 0.203 142 D C 2.748 179.024 176.300 -0.040 0.000 0.967 142 D CA 1.020 55.003 54.000 -0.028 0.000 0.840 142 D CB -0.218 40.563 40.800 -0.031 0.000 0.972 142 D HN 0.307 nan 8.370 nan 0.000 0.482 143 A N 2.486 125.279 122.820 -0.045 0.000 1.881 143 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 143 A C -0.154 177.397 177.584 -0.054 0.000 1.215 143 A CA 2.120 54.117 52.037 -0.067 0.000 0.648 143 A CB -1.820 17.147 19.000 -0.056 0.000 0.832 143 A HN 0.232 nan 8.150 nan 0.000 0.455 144 P HA -0.028 nan 4.420 nan 0.000 0.237 144 P C 1.391 178.687 177.300 -0.006 0.000 1.178 144 P CA 0.476 63.574 63.100 -0.003 0.000 0.766 144 P CB 0.021 31.729 31.700 0.013 0.000 0.876 145 L N 0.605 121.818 121.223 -0.017 0.000 2.068 145 L HA -0.024 4.313 4.340 -0.004 0.000 0.204 145 L C 2.086 178.942 176.870 -0.023 0.000 1.076 145 L CA 2.064 56.894 54.840 -0.017 0.000 0.753 145 L CB -1.822 40.225 42.059 -0.019 0.000 0.910 145 L HN -0.021 nan 8.230 nan 0.000 0.439 146 T N -0.014 114.517 114.554 -0.037 0.000 2.720 146 T HA -0.107 4.240 4.350 -0.004 0.000 0.268 146 T C 1.344 176.024 174.700 -0.033 0.000 1.037 146 T CA 0.641 62.715 62.100 -0.044 0.000 1.144 146 T CB -0.500 68.325 68.868 -0.071 0.000 0.864 146 T HN 0.101 nan 8.240 nan 0.000 0.444 150 D N 0.251 120.644 120.400 -0.012 0.000 2.213 150 D HA 0.115 4.752 4.640 -0.004 0.000 0.205 150 D C 1.303 177.600 176.300 -0.004 0.000 0.961 150 D CA 1.154 55.150 54.000 -0.006 0.000 0.853 150 D CB 0.299 41.099 40.800 0.000 0.000 0.967 150 D HN 0.326 nan 8.370 nan 0.000 0.496 151 A N 1.053 123.870 122.820 -0.005 0.000 1.861 151 A HA -0.053 4.264 4.320 -0.004 0.000 0.212 151 A C 0.923 178.483 177.584 -0.040 0.000 1.199 151 A CA 0.542 52.569 52.037 -0.017 0.000 0.613 151 A CB -0.117 18.878 19.000 -0.008 0.000 0.846 151 A HN 0.082 nan 8.150 nan 0.000 0.446 152 K N -0.653 119.725 120.400 -0.037 0.000 3.393 152 K HA -0.102 4.215 4.320 -0.004 0.000 0.272 152 K C -2.459 174.090 176.600 -0.084 0.000 1.004 152 K CA 0.558 56.814 56.287 -0.052 0.000 0.764 152 K CB -1.661 30.807 32.500 -0.052 0.000 1.373 152 K HN 0.537 nan 8.250 nan 0.000 0.458 153 P HA -0.051 nan 4.420 nan 0.000 0.269 153 P C -0.101 177.095 177.300 -0.173 0.000 1.217 153 P CA 0.243 63.275 63.100 -0.113 0.000 0.783 153 P CB 0.453 32.133 31.700 -0.034 0.000 0.898 154 N N -0.599 117.884 118.700 -0.362 0.000 2.424 154 N HA 0.207 4.944 4.740 -0.004 0.000 0.178 154 N C 0.885 176.297 175.510 -0.163 0.000 1.060 154 N CA 0.442 53.202 53.050 -0.483 0.000 0.901 154 N CB 0.090 37.843 38.487 -1.222 0.000 0.979 154 N HN 0.606 nan 8.380 nan 0.000 0.451 155 G N -1.267 107.570 108.800 0.061 0.000 2.720 155 G HA2 0.747 4.704 3.960 -0.004 0.000 0.295 155 G HA3 0.747 4.704 3.960 -0.004 0.000 0.295 155 G C -1.895 173.162 174.900 0.262 0.000 1.437 155 G CA -0.385 44.901 45.100 0.309 0.000 0.886 155 G HN 0.208 nan 8.290 nan 0.000 0.509 156 A N -0.003 122.950 122.820 0.221 0.000 2.498 156 A HA 0.869 5.186 4.320 -0.004 0.000 0.298 156 A C -1.227 176.488 177.584 0.218 0.000 1.075 156 A CA -0.655 51.495 52.037 0.188 0.000 0.714 156 A CB 2.137 21.211 19.000 0.123 0.000 1.299 156 A HN 1.395 nan 8.150 nan 0.000 0.407 157 V N 2.081 122.121 119.914 0.209 0.000 2.448 157 V HA 0.386 4.504 4.120 -0.004 0.000 0.295 157 V C -0.901 175.303 176.094 0.183 0.000 1.025 157 V CA -0.316 62.128 62.300 0.240 0.000 0.859 157 V CB 1.348 33.328 31.823 0.262 0.000 0.988 157 V HN 0.671 nan 8.190 nan 0.000 0.431 158 I N 5.530 126.208 120.570 0.181 0.000 2.325 158 I HA 0.368 4.535 4.170 -0.004 0.000 0.291 158 I C 0.005 176.202 176.117 0.133 0.000 1.019 158 I CA 0.011 61.392 61.300 0.136 0.000 1.302 158 I CB 1.275 39.347 38.000 0.120 0.000 1.401 158 I HN 0.239 nan 8.210 nan 0.000 0.485 159 V N 5.472 125.449 119.914 0.106 0.000 2.448 159 V HA 0.739 4.857 4.120 -0.004 0.000 0.295 159 V C 0.001 176.130 176.094 0.060 0.000 1.025 159 V CA -0.105 62.248 62.300 0.088 0.000 0.859 159 V CB 1.532 33.407 31.823 0.087 0.000 0.988 159 V HN 0.850 nan 8.190 nan 0.000 0.431 160 S N 1.640 117.367 115.700 0.044 0.000 2.578 160 S HA 0.516 4.983 4.470 -0.004 0.000 0.272 160 S C -0.264 174.346 174.600 0.017 0.000 1.145 160 S CA -0.599 57.620 58.200 0.032 0.000 0.835 160 S CB 2.195 65.419 63.200 0.039 0.000 1.104 160 S HN 0.980 nan 8.310 nan 0.000 0.458 161 T N 0.527 115.090 114.554 0.015 0.000 2.868 161 T HA 0.380 4.727 4.350 -0.004 0.000 0.292 161 T C -2.157 172.554 174.700 0.018 0.000 1.028 161 T CA -1.185 60.921 62.100 0.010 0.000 1.059 161 T CB 0.453 69.330 68.868 0.015 0.000 0.991 161 T HN 0.201 nan 8.240 nan 0.000 0.531 162 P HA -0.166 nan 4.420 nan 0.000 0.214 162 P C 1.679 178.997 177.300 0.030 0.000 1.163 162 P CA 1.374 64.486 63.100 0.019 0.000 0.883 162 P CB -0.128 31.591 31.700 0.032 0.000 0.788 163 Q N -0.031 119.808 119.800 0.066 0.000 2.561 163 Q HA -0.123 4.215 4.340 -0.004 0.000 0.217 163 Q C 0.510 176.559 176.000 0.081 0.000 0.980 163 Q CA 1.053 56.922 55.803 0.110 0.000 0.927 163 Q CB -0.514 28.311 28.738 0.145 0.000 0.980 163 Q HN 0.274 nan 8.270 nan 0.000 0.525 164 E N 0.231 120.462 120.200 0.052 0.000 3.074 164 E HA 0.270 4.617 4.350 -0.004 0.000 0.287 164 E C -1.561 175.061 176.600 0.037 0.000 1.194 164 E CA -0.276 56.151 56.400 0.045 0.000 0.836 164 E CB 0.694 30.419 29.700 0.042 0.000 1.468 164 E HN 0.265 nan 8.360 nan 0.000 0.383 165 L N 3.280 124.523 121.223 0.034 0.000 2.980 165 L HA 0.181 4.518 4.340 -0.004 0.000 0.314 165 L C 0.042 176.937 176.870 0.042 0.000 1.303 165 L CA -0.088 54.773 54.840 0.036 0.000 0.785 165 L CB 0.993 43.066 42.059 0.023 0.000 1.190 165 L HN 0.444 nan 8.230 nan 0.000 0.567 166 T N -2.546 112.036 114.554 0.046 0.000 2.906 166 T HA 0.255 4.603 4.350 -0.004 0.000 0.320 166 T C 1.505 176.254 174.700 0.081 0.000 1.088 166 T CA 0.335 62.466 62.100 0.051 0.000 1.120 166 T CB 1.352 70.249 68.868 0.047 0.000 1.000 166 T HN 0.369 nan 8.240 nan 0.000 0.550 167 A N 2.372 125.249 122.820 0.095 0.000 2.067 167 A HA 0.288 4.605 4.320 -0.004 0.000 0.219 167 A C 2.605 180.280 177.584 0.153 0.000 1.158 167 A CA 1.484 53.629 52.037 0.180 0.000 0.661 167 A CB -1.312 17.786 19.000 0.164 0.000 0.801 167 A HN 1.243 nan 8.150 nan 0.000 0.452 168 A N -0.213 122.658 122.820 0.085 0.000 1.841 168 A HA -0.004 4.314 4.320 -0.004 0.000 0.214 168 A C 2.177 179.779 177.584 0.031 0.000 1.195 168 A CA 1.781 53.847 52.037 0.049 0.000 0.611 168 A CB -1.142 17.880 19.000 0.036 0.000 0.835 168 A HN 0.437 nan 8.150 nan 0.000 0.443 169 V N 0.024 119.962 119.914 0.039 0.000 2.282 169 V HA -0.273 3.844 4.120 -0.004 0.000 0.249 169 V C 2.519 178.630 176.094 0.028 0.000 1.057 169 V CA 2.121 64.439 62.300 0.031 0.000 1.032 169 V CB -1.097 30.750 31.823 0.039 0.000 0.645 169 V HN 0.352 nan 8.190 nan 0.000 0.447 170 V N -0.398 119.552 119.914 0.059 0.000 2.568 170 V HA -0.263 3.854 4.120 -0.004 0.000 0.253 170 V C 2.357 178.409 176.094 -0.070 0.000 1.072 170 V CA 2.046 64.384 62.300 0.065 0.000 1.084 170 V CB -0.623 31.331 31.823 0.217 0.000 0.676 170 V HN 0.616 nan 8.190 nan 0.000 0.469 171 E N -0.393 119.738 120.200 -0.114 0.000 2.250 171 E HA -0.081 4.266 4.350 -0.004 0.000 0.192 171 E C 2.174 178.702 176.600 -0.121 0.000 0.986 171 E CA 0.298 56.559 56.400 -0.232 0.000 0.849 171 E CB 0.071 29.646 29.700 -0.209 0.000 0.797 171 E HN 0.580 nan 8.360 nan 0.000 0.482 172 K N 0.320 120.686 120.400 -0.057 0.000 2.283 172 K HA -0.065 4.252 4.320 -0.004 0.000 0.202 172 K C 1.928 178.510 176.600 -0.029 0.000 1.048 172 K CA 0.897 57.164 56.287 -0.033 0.000 0.948 172 K CB 0.075 32.568 32.500 -0.011 0.000 0.742 172 K HN 0.020 nan 8.250 nan 0.000 0.458 173 A N 1.615 124.417 122.820 -0.030 0.000 1.855 173 A HA -0.068 4.249 4.320 -0.004 0.000 0.213 173 A C 2.011 179.579 177.584 -0.026 0.000 1.195 173 A CA 0.814 52.845 52.037 -0.010 0.000 0.610 173 A CB -0.291 18.717 19.000 0.012 0.000 0.837 173 A HN 0.075 nan 8.150 nan 0.000 0.444 174 I N 0.801 121.329 120.570 -0.070 0.000 2.423 174 I HA -0.114 4.054 4.170 -0.004 0.000 0.254 174 I C 1.240 177.319 176.117 -0.062 0.000 1.151 174 I CA 0.932 62.183 61.300 -0.081 0.000 1.421 174 I CB -2.074 35.818 38.000 -0.179 0.000 1.079 174 I HN 0.150 nan 8.210 nan 0.000 0.431 178 E N 0.262 120.456 120.200 -0.010 0.000 2.102 178 E HA -0.108 4.239 4.350 -0.004 0.000 0.190 178 E C 1.754 178.346 176.600 -0.012 0.000 0.971 178 E CA 1.257 57.650 56.400 -0.012 0.000 0.821 178 E CB -0.216 29.474 29.700 -0.016 0.000 0.777 178 E HN 0.762 nan 8.360 nan 0.000 0.460 179 Q N 0.909 120.701 119.800 -0.013 0.000 2.500 179 Q HA -0.081 4.256 4.340 -0.004 0.000 0.213 179 Q C 1.229 177.221 176.000 -0.015 0.000 0.974 179 Q CA 1.530 57.325 55.803 -0.014 0.000 0.918 179 Q CB 0.124 28.854 28.738 -0.013 0.000 0.980 179 Q HN 0.272 nan 8.270 nan 0.000 0.505 180 T N -4.176 110.369 114.554 -0.015 0.000 3.087 180 T HA 0.125 4.473 4.350 -0.004 0.000 0.283 180 T C 0.022 174.708 174.700 -0.024 0.000 0.956 180 T CA -0.271 61.817 62.100 -0.020 0.000 0.894 180 T CB 0.239 69.096 68.868 -0.019 0.000 1.160 180 T HN 0.199 nan 8.240 nan 0.000 0.532 181 K N 1.411 121.800 120.400 -0.018 0.000 3.974 181 K HA -0.164 4.153 4.320 -0.004 0.000 0.280 181 K C -0.881 175.707 176.600 -0.020 0.000 0.949 181 K CA 1.008 57.285 56.287 -0.017 0.000 0.817 181 K CB -1.632 30.855 32.500 -0.021 0.000 1.535 181 K HN 0.602 nan 8.250 nan 0.000 0.444 182 T N 0.504 115.053 114.554 -0.008 0.000 2.809 182 T HA 0.623 4.970 4.350 -0.004 0.000 0.284 182 T C -0.294 174.427 174.700 0.036 0.000 0.992 182 T CA 0.025 62.125 62.100 0.000 0.000 0.957 182 T CB 0.944 69.812 68.868 0.001 0.000 0.942 182 T HN 0.471 nan 8.240 nan 0.000 0.439 183 A N 4.087 126.940 122.820 0.056 0.000 2.520 183 A HA 0.456 4.773 4.320 -0.004 0.000 0.245 183 A C 0.739 178.395 177.584 0.119 0.000 1.072 183 A CA -0.326 51.764 52.037 0.087 0.000 0.761 183 A CB -0.245 18.820 19.000 0.108 0.000 1.004 183 A HN 1.370 nan 8.150 nan 0.000 0.499 184 V N 3.313 123.292 119.914 0.108 0.000 2.370 184 V HA 0.189 4.306 4.120 -0.004 0.000 0.257 184 V C 1.081 177.272 176.094 0.161 0.000 1.064 184 V CA -0.166 62.213 62.300 0.133 0.000 0.975 184 V CB -0.597 31.291 31.823 0.108 0.000 1.067 184 V HN 0.818 nan 8.190 nan 0.000 0.485 185 L N 3.827 125.171 121.223 0.203 0.000 2.046 185 L HA 0.307 4.644 4.340 -0.004 0.000 0.208 185 L C 1.369 178.399 176.870 0.266 0.000 1.077 185 L CA 1.636 56.594 54.840 0.197 0.000 0.747 185 L CB -0.441 41.771 42.059 0.254 0.000 0.896 185 L HN 0.923 nan 8.230 nan 0.000 0.432 186 G N -1.069 107.946 108.800 0.358 0.000 2.430 186 G HA2 0.500 4.457 3.960 -0.004 0.000 0.300 186 G HA3 0.500 4.457 3.960 -0.004 0.000 0.300 186 G C -1.784 173.329 174.900 0.355 0.000 1.330 186 G CA -0.674 44.688 45.100 0.436 0.000 0.813 186 G HN -0.096 nan 8.290 nan 0.000 0.487 187 I N 0.221 120.965 120.570 0.291 0.000 2.498 187 I HA 0.485 4.652 4.170 -0.004 0.000 0.290 187 I C -0.618 175.591 176.117 0.153 0.000 1.032 187 I CA -1.116 60.298 61.300 0.190 0.000 1.073 187 I CB 2.326 40.395 38.000 0.114 0.000 1.251 187 I HN 0.196 nan 8.210 nan 0.000 0.426 188 V N 5.086 125.086 119.914 0.145 0.000 2.357 188 V HA 0.228 4.346 4.120 -0.004 0.000 0.284 188 V C 0.041 176.146 176.094 0.018 0.000 1.018 188 V CA -0.557 61.789 62.300 0.077 0.000 0.841 188 V CB 1.559 33.456 31.823 0.124 0.000 0.991 188 V HN 0.719 nan 8.190 nan 0.000 0.437 189 E N 4.489 124.669 120.200 -0.034 0.000 1.924 189 E HA 0.201 4.548 4.350 -0.004 0.000 0.261 189 E C 0.241 176.789 176.600 -0.085 0.000 1.088 189 E CA -0.277 56.100 56.400 -0.039 0.000 0.909 189 E CB 0.247 29.927 29.700 -0.034 0.000 1.112 189 E HN 0.713 nan 8.360 nan 0.000 0.425 193 Y N -2.959 117.316 120.300 -0.042 0.000 2.896 193 Y HA 0.837 5.384 4.550 -0.005 0.000 0.317 193 Y C -1.043 174.855 175.900 -0.003 0.000 1.444 193 Y CA -2.229 55.831 58.100 -0.067 0.000 1.084 193 Y CB 0.649 38.958 38.460 -0.252 0.000 1.382 193 Y HN 0.396 nan 8.280 nan 0.000 0.471 194 F N 0.623 120.613 119.950 0.068 0.000 2.581 194 F HA 0.533 5.058 4.527 -0.002 0.000 0.311 194 F C -1.390 174.479 175.800 0.115 0.000 1.113 194 F CA -0.547 57.450 58.000 -0.005 0.000 0.935 194 F CB 2.126 41.112 39.000 -0.024 0.000 1.232 194 F HN 0.631 nan 8.300 nan 0.000 0.445 195 E N 4.882 124.945 120.200 -0.227 0.000 2.155 195 E HA 0.217 4.564 4.350 -0.004 0.000 0.264 195 E C -1.295 175.282 176.600 -0.038 0.000 0.886 195 E CA -0.761 55.641 56.400 0.003 0.000 0.752 195 E CB 1.720 31.453 29.700 0.055 0.000 1.133 195 E HN 0.675 nan 8.360 nan 0.000 0.414 196 C N 6.556 125.988 119.300 0.219 0.000 2.624 196 C HA 0.154 4.612 4.460 -0.004 0.000 0.397 196 C C -0.766 174.288 174.990 0.107 0.000 1.331 196 C CA -1.564 57.604 59.018 0.250 0.000 1.716 196 C CB -0.210 27.659 27.740 0.215 0.000 2.452 196 C HN 0.648 nan 8.230 nan 0.000 0.586 197 P HA -0.093 nan 4.420 nan 0.000 0.234 197 P C 0.880 178.208 177.300 0.046 0.000 1.167 197 P CA 1.285 64.409 63.100 0.040 0.000 0.763 197 P CB 0.090 31.806 31.700 0.027 0.000 0.835 198 N N 0.533 119.270 118.700 0.063 0.000 2.173 198 N HA -0.104 4.633 4.740 -0.004 0.000 0.184 198 N C 1.686 177.221 175.510 0.042 0.000 1.025 198 N CA 1.804 54.884 53.050 0.050 0.000 0.852 198 N CB -0.358 38.163 38.487 0.056 0.000 0.998 198 N HN 0.217 nan 8.380 nan 0.000 0.427 199 C N -3.359 115.970 119.300 0.050 0.000 3.580 199 C HA 0.691 5.148 4.460 -0.004 0.000 0.337 199 C C 1.507 176.522 174.990 0.041 0.000 1.412 199 C CA 0.214 59.256 59.018 0.041 0.000 1.797 199 C CB 0.032 27.796 27.740 0.040 0.000 2.470 199 C HN 0.471 nan 8.230 nan 0.000 0.691 200 G N 1.440 110.270 108.800 0.050 0.000 2.159 200 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.256 200 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.256 200 G C -0.168 174.760 174.900 0.046 0.000 0.977 200 G CA 0.673 45.801 45.100 0.045 0.000 0.652 200 G HN 0.939 nan 8.290 nan 0.000 0.531 201 E N 0.279 120.513 120.200 0.057 0.000 2.436 201 E HA 0.513 4.860 4.350 -0.004 0.000 0.262 201 E C 0.505 177.129 176.600 0.039 0.000 1.063 201 E CA 0.138 56.567 56.400 0.048 0.000 0.944 201 E CB 0.238 29.973 29.700 0.058 0.000 0.950 201 E HN 0.408 nan 8.360 nan 0.000 0.444 202 R N 1.694 122.172 120.500 -0.037 0.000 2.409 202 R HA 0.403 4.741 4.340 -0.004 0.000 0.313 202 R C -1.166 174.966 176.300 -0.280 0.000 0.953 202 R CA -0.408 55.571 56.100 -0.202 0.000 0.849 202 R CB 1.834 31.837 30.300 -0.495 0.000 1.171 202 R HN 0.477 nan 8.270 nan 0.000 0.458 203 T N 4.102 118.573 114.554 -0.139 0.000 2.756 203 T HA 0.312 4.659 4.350 -0.004 0.000 0.290 203 T C -0.885 173.753 174.700 -0.102 0.000 0.985 203 T CA -0.422 61.639 62.100 -0.065 0.000 0.955 203 T CB 0.266 69.150 68.868 0.027 0.000 0.930 203 T HN 0.269 nan 8.240 nan 0.000 0.451 204 Y N 2.771 123.143 120.300 0.120 0.000 2.336 204 Y HA 0.395 4.942 4.550 -0.004 0.000 0.335 204 Y C 0.837 176.805 175.900 0.113 0.000 1.046 204 Y CA -1.161 57.014 58.100 0.126 0.000 1.198 204 Y CB 0.305 38.796 38.460 0.052 0.000 1.182 204 Y HN 0.411 nan 8.280 nan 0.000 0.502 205 L N 3.483 124.848 121.223 0.236 0.000 2.452 205 L HA 0.070 4.407 4.340 -0.004 0.000 0.267 205 L C 0.269 177.266 176.870 0.211 0.000 1.188 205 L CA -0.443 54.512 54.840 0.193 0.000 0.821 205 L CB 0.290 42.437 42.059 0.146 0.000 1.102 205 L HN 0.589 nan 8.230 nan 0.000 0.470 206 F N 1.817 121.805 119.950 0.063 0.000 2.590 206 F HA 0.303 4.829 4.527 -0.002 0.000 0.389 206 F C 1.071 176.893 175.800 0.037 0.000 1.049 206 F CA 1.196 59.223 58.000 0.044 0.000 1.199 206 F CB 0.171 39.188 39.000 0.028 0.000 1.058 206 F HN 0.658 nan 8.300 nan 0.000 0.556 207 G N 3.507 112.006 108.800 -0.502 0.000 2.195 207 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.224 207 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.224 207 G C -0.019 174.780 174.900 -0.167 0.000 0.990 207 G CA -0.022 44.836 45.100 -0.404 0.000 0.639 207 G HN 0.954 nan 8.290 nan 0.000 0.514 208 E N -0.001 120.153 120.200 -0.077 0.000 2.398 208 E HA 0.470 4.817 4.350 -0.004 0.000 0.263 208 E C 1.339 177.901 176.600 -0.063 0.000 1.046 208 E CA 0.689 57.085 56.400 -0.007 0.000 0.908 208 E CB 0.832 30.602 29.700 0.116 0.000 0.963 208 E HN 1.709 nan 8.360 nan 0.000 0.431 209 G N 2.665 111.435 108.800 -0.051 0.000 2.195 209 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.224 209 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.224 209 G C 0.982 175.828 174.900 -0.089 0.000 0.990 209 G CA 0.261 45.307 45.100 -0.089 0.000 0.639 209 G HN 0.547 nan 8.290 nan 0.000 0.514 210 K N 1.500 121.853 120.400 -0.079 0.000 2.504 210 K HA 0.521 4.839 4.320 -0.004 0.000 0.195 210 K C 2.449 179.017 176.600 -0.053 0.000 1.036 210 K CA 1.886 58.130 56.287 -0.072 0.000 0.984 210 K CB -0.527 31.935 32.500 -0.064 0.000 0.788 210 K HN 0.705 nan 8.250 nan 0.000 0.488 211 A N -0.091 122.701 122.820 -0.048 0.000 1.854 211 A HA -0.118 4.200 4.320 -0.004 0.000 0.214 211 A C 2.140 179.692 177.584 -0.053 0.000 1.192 211 A CA 1.813 53.828 52.037 -0.036 0.000 0.611 211 A CB -1.029 17.946 19.000 -0.041 0.000 0.832 211 A HN 0.457 nan 8.150 nan 0.000 0.442 212 S N 0.397 116.051 115.700 -0.076 0.000 2.383 212 S HA -0.226 4.241 4.470 -0.004 0.000 0.229 212 S C 1.649 176.195 174.600 -0.089 0.000 1.030 212 S CA 1.580 59.727 58.200 -0.088 0.000 1.002 212 S CB -0.575 62.565 63.200 -0.100 0.000 0.829 212 S HN 0.674 nan 8.310 nan 0.000 0.467 213 E N 1.468 121.611 120.200 -0.096 0.000 2.047 213 E HA -0.002 4.345 4.350 -0.004 0.000 0.191 213 E C 2.183 178.693 176.600 -0.150 0.000 0.987 213 E CA 1.249 57.581 56.400 -0.114 0.000 0.799 213 E CB -0.418 29.215 29.700 -0.111 0.000 0.752 213 E HN 0.469 nan 8.360 nan 0.000 0.449 214 L N 0.876 122.018 121.223 -0.135 0.000 2.017 214 L HA -0.203 4.134 4.340 -0.004 0.000 0.208 214 L C 2.649 179.419 176.870 -0.167 0.000 1.073 214 L CA 1.094 55.819 54.840 -0.192 0.000 0.745 214 L CB -0.540 41.505 42.059 -0.025 0.000 0.894 214 L HN 0.149 nan 8.230 nan 0.000 0.432 215 A N -0.154 122.635 122.820 -0.051 0.000 1.883 215 A HA -0.254 4.063 4.320 -0.004 0.000 0.217 215 A C 2.437 180.003 177.584 -0.030 0.000 1.186 215 A CA 1.787 53.825 52.037 0.001 0.000 0.624 215 A CB -0.599 18.399 19.000 -0.003 0.000 0.822 215 A HN 0.295 nan 8.150 nan 0.000 0.444 216 R N -0.645 119.811 120.500 -0.074 0.000 2.096 216 R HA -0.155 4.182 4.340 -0.004 0.000 0.235 216 R C 2.375 178.617 176.300 -0.097 0.000 1.127 216 R CA 1.818 57.875 56.100 -0.072 0.000 0.968 216 R CB -0.222 30.029 30.300 -0.082 0.000 0.861 216 R HN 0.640 nan 8.270 nan 0.000 0.440 217 K N -0.343 119.939 120.400 -0.197 0.000 2.026 217 K HA -0.164 4.153 4.320 -0.004 0.000 0.208 217 K C 1.110 177.558 176.600 -0.254 0.000 1.048 217 K CA 1.559 57.657 56.287 -0.315 0.000 0.929 217 K CB -0.036 32.104 32.500 -0.600 0.000 0.713 217 K HN 0.272 nan 8.250 nan 0.000 0.439 218 Y N 0.711 121.015 120.300 0.008 0.000 2.468 218 Y HA 0.161 4.708 4.550 -0.005 0.000 0.268 218 Y C -0.263 175.649 175.900 0.020 0.000 1.177 218 Y CA -0.719 57.391 58.100 0.016 0.000 1.265 218 Y CB 0.766 39.239 38.460 0.021 0.000 1.103 218 Y HN -0.063 nan 8.280 nan 0.000 0.522 219 K N 0.355 120.823 120.400 0.114 0.000 3.162 219 K HA -0.195 4.123 4.320 -0.004 0.000 0.268 219 K C -0.817 175.839 176.600 0.094 0.000 1.062 219 K CA 0.587 56.924 56.287 0.083 0.000 0.769 219 K CB -2.270 30.278 32.500 0.080 0.000 1.274 219 K HN 0.460 nan 8.250 nan 0.000 0.478 220 I N 0.462 121.091 120.570 0.099 0.000 2.385 220 I HA 0.076 4.243 4.170 -0.004 0.000 0.294 220 I C 1.983 178.152 176.117 0.087 0.000 0.988 220 I CA -0.311 61.055 61.300 0.110 0.000 1.265 220 I CB 1.482 39.565 38.000 0.139 0.000 1.388 220 I HN 0.202 nan 8.210 nan 0.000 0.480 221 E N 5.143 125.403 120.200 0.101 0.000 2.016 221 E HA -0.105 4.242 4.350 -0.004 0.000 0.190 221 E C 0.198 176.879 176.600 0.134 0.000 0.985 221 E CA 0.780 57.237 56.400 0.095 0.000 0.802 221 E CB 0.289 30.038 29.700 0.082 0.000 0.762 221 E HN 0.454 nan 8.360 nan 0.000 0.448 222 F N 1.188 121.160 119.950 0.038 0.000 2.385 222 F HA 0.407 4.931 4.527 -0.005 0.000 0.336 222 F C -0.278 175.592 175.800 0.117 0.000 1.100 222 F CA -0.612 57.443 58.000 0.090 0.000 1.116 222 F CB 1.045 40.137 39.000 0.152 0.000 1.166 222 F HN -0.077 nan 8.300 nan 0.000 0.511 223 I N 4.974 125.029 120.570 -0.858 0.000 2.775 223 I HA 0.435 4.603 4.170 -0.004 0.000 0.295 223 I C -1.764 173.812 176.117 -0.901 0.000 1.287 223 I CA 0.005 60.953 61.300 -0.586 0.000 1.029 223 I CB 1.720 39.550 38.000 -0.284 0.000 1.282 223 I HN 0.649 nan 8.210 nan 0.000 0.426 224 T N 5.804 120.066 114.554 -0.488 0.000 2.889 224 T HA 0.474 4.822 4.350 -0.004 0.000 0.315 224 T C -1.612 172.989 174.700 -0.165 0.000 1.291 224 T CA -0.386 61.525 62.100 -0.314 0.000 1.028 224 T CB 1.572 70.312 68.868 -0.214 0.000 1.235 224 T HN 0.691 nan 8.240 nan 0.000 0.491 225 E N 3.329 123.457 120.200 -0.121 0.000 2.267 225 E HA 0.372 4.719 4.350 -0.004 0.000 0.248 225 E C -0.588 175.796 176.600 -0.361 0.000 0.899 225 E CA -0.380 55.943 56.400 -0.129 0.000 0.764 225 E CB 1.210 30.927 29.700 0.029 0.000 1.227 225 E HN 0.524 nan 8.360 nan 0.000 0.421 226 I N 5.580 125.810 120.570 -0.566 0.000 2.337 226 I HA 0.205 4.373 4.170 -0.004 0.000 0.291 226 I C -1.815 173.764 176.117 -0.896 0.000 1.046 226 I CA -1.868 58.767 61.300 -1.107 0.000 1.324 226 I CB 0.401 37.878 38.000 -0.872 0.000 1.409 226 I HN 0.190 nan 8.210 nan 0.000 0.494 227 P HA 0.160 nan 4.420 nan 0.000 0.274 227 P C -0.260 176.676 177.300 -0.605 0.000 1.256 227 P CA -0.328 62.080 63.100 -1.153 0.000 0.795 227 P CB 1.090 31.645 31.700 -1.907 0.000 1.038 228 I N 1.398 121.727 120.570 -0.402 0.000 2.471 228 I HA 0.003 4.170 4.170 -0.004 0.000 0.294 228 I C 0.701 176.685 176.117 -0.222 0.000 1.123 228 I CA 0.520 61.708 61.300 -0.186 0.000 1.336 228 I CB -0.695 37.314 38.000 0.016 0.000 1.430 228 I HN 0.228 nan 8.210 nan 0.000 0.533 229 D N 4.376 124.685 120.400 -0.152 0.000 2.412 229 D HA 0.112 4.749 4.640 -0.004 0.000 0.224 229 D C 1.301 177.595 176.300 -0.011 0.000 1.093 229 D CA -0.389 53.566 54.000 -0.075 0.000 0.850 229 D CB 1.230 42.104 40.800 0.123 0.000 1.046 229 D HN 0.494 nan 8.370 nan 0.000 0.507 230 S N 2.602 118.287 115.700 -0.026 0.000 2.420 230 S HA -0.225 4.243 4.470 -0.004 0.000 0.237 230 S C 1.254 175.884 174.600 0.051 0.000 1.023 230 S CA 0.937 59.156 58.200 0.031 0.000 0.991 230 S CB -0.024 63.207 63.200 0.052 0.000 0.792 230 S HN 0.524 nan 8.310 nan 0.000 0.488 231 D N 1.291 121.740 120.400 0.081 0.000 2.103 231 D HA 0.004 4.642 4.640 -0.004 0.000 0.199 231 D C 1.867 178.261 176.300 0.157 0.000 0.978 231 D CA 0.878 54.955 54.000 0.130 0.000 0.829 231 D CB -0.364 40.533 40.800 0.162 0.000 0.981 231 D HN 0.368 nan 8.370 nan 0.000 0.464 232 L N 1.136 122.459 121.223 0.167 0.000 2.353 232 L HA -0.093 4.245 4.340 -0.004 0.000 0.220 232 L C 1.828 178.645 176.870 -0.087 0.000 1.133 232 L CA 1.025 55.805 54.840 -0.101 0.000 0.798 232 L CB -0.418 41.435 42.059 -0.343 0.000 0.922 232 L HN -0.025 nan 8.230 nan 0.000 0.445 233 L N -1.053 120.159 121.223 -0.020 0.000 2.249 233 L HA -0.029 4.309 4.340 -0.004 0.000 0.207 233 L C 2.351 179.226 176.870 0.008 0.000 1.090 233 L CA 1.401 56.232 54.840 -0.014 0.000 0.802 233 L CB -0.771 41.289 42.059 0.001 0.000 0.947 233 L HN 0.269 nan 8.230 nan 0.000 0.453 234 K N -0.415 120.000 120.400 0.026 0.000 2.007 234 K HA -0.090 4.227 4.320 -0.004 0.000 0.206 234 K C 1.984 178.600 176.600 0.027 0.000 1.047 234 K CA 1.593 57.899 56.287 0.033 0.000 0.937 234 K CB -0.152 32.374 32.500 0.043 0.000 0.718 234 K HN 0.381 nan 8.250 nan 0.000 0.438 235 L N 0.683 121.922 121.223 0.027 0.000 2.291 235 L HA -0.070 4.268 4.340 -0.004 0.000 0.214 235 L C 2.372 179.223 176.870 -0.032 0.000 1.120 235 L CA 0.508 55.355 54.840 0.012 0.000 0.799 235 L CB -0.123 41.966 42.059 0.051 0.000 0.925 235 L HN 0.112 nan 8.230 nan 0.000 0.446 236 S N -0.106 115.570 115.700 -0.040 0.000 2.368 236 S HA -0.155 4.312 4.470 -0.004 0.000 0.224 236 S C 1.441 176.082 174.600 0.069 0.000 1.029 236 S CA 1.396 59.571 58.200 -0.042 0.000 0.988 236 S CB -0.155 63.015 63.200 -0.050 0.000 0.838 236 S HN 0.462 nan 8.310 nan 0.000 0.462 237 D N 1.667 122.126 120.400 0.099 0.000 2.149 237 D HA 0.020 4.657 4.640 -0.004 0.000 0.201 237 D C 1.590 177.928 176.300 0.064 0.000 0.972 237 D CA 0.689 54.811 54.000 0.204 0.000 0.835 237 D CB -0.350 40.519 40.800 0.115 0.000 0.966 237 D HN 0.331 nan 8.370 nan 0.000 0.476 238 L N -0.236 120.986 121.223 -0.002 0.000 2.551 238 L HA 0.165 4.502 4.340 -0.004 0.000 0.228 238 L C 1.187 177.992 176.870 -0.108 0.000 1.153 238 L CA 0.384 55.200 54.840 -0.040 0.000 0.851 238 L CB -0.648 41.403 42.059 -0.013 0.000 0.959 238 L HN 0.102 nan 8.230 nan 0.000 0.451 239 G N 1.590 110.281 108.800 -0.181 0.000 2.272 239 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.280 239 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.280 239 G C 0.380 175.223 174.900 -0.095 0.000 1.067 239 G CA 0.077 45.048 45.100 -0.214 0.000 0.902 239 G HN 0.531 nan 8.290 nan 0.000 0.500 240 R N -0.893 119.562 120.500 -0.075 0.000 2.661 240 R HA 0.333 4.670 4.340 -0.004 0.000 0.429 240 R C 1.574 177.867 176.300 -0.012 0.000 1.044 240 R CA 0.031 56.122 56.100 -0.015 0.000 1.065 240 R CB 0.731 31.034 30.300 0.005 0.000 1.377 240 R HN 0.338 nan 8.270 nan 0.000 0.600 241 V N 0.797 120.648 119.914 -0.105 0.000 3.186 241 V HA -0.158 3.959 4.120 -0.004 0.000 0.270 241 V C 1.292 177.398 176.094 0.020 0.000 1.149 241 V CA 1.863 64.091 62.300 -0.121 0.000 1.160 241 V CB -0.083 31.528 31.823 -0.354 0.000 0.758 241 V HN 0.428 nan 8.190 nan 0.000 0.516 242 E N -0.512 119.744 120.200 0.094 0.000 2.435 242 E HA -0.098 4.250 4.350 -0.004 0.000 0.195 242 E C 1.651 178.330 176.600 0.132 0.000 1.029 242 E CA 0.656 57.161 56.400 0.176 0.000 0.865 242 E CB 0.146 29.979 29.700 0.221 0.000 0.833 242 E HN 0.724 nan 8.360 nan 0.000 0.510 243 E N -0.043 120.225 120.200 0.113 0.000 2.474 243 E HA -0.024 4.323 4.350 -0.004 0.000 0.194 243 E C -0.256 176.408 176.600 0.105 0.000 1.041 243 E CA -0.258 56.194 56.400 0.086 0.000 0.874 243 E CB 0.163 29.900 29.700 0.061 0.000 0.914 243 E HN 0.211 nan 8.360 nan 0.000 0.498 244 Y N 2.305 122.609 120.300 0.007 0.000 2.754 244 Y HA -0.121 4.427 4.550 -0.005 0.000 0.349 244 Y C 1.346 177.238 175.900 -0.014 0.000 1.179 244 Y CA 0.329 58.431 58.100 0.003 0.000 1.538 244 Y CB 0.240 38.712 38.460 0.022 0.000 1.200 244 Y HN -0.002 nan 8.280 nan 0.000 0.522 245 E N 5.933 125.943 120.200 -0.317 0.000 2.107 245 E HA -0.026 4.321 4.350 -0.004 0.000 0.191 245 E C -1.463 174.868 176.600 -0.447 0.000 0.982 245 E CA -0.093 56.126 56.400 -0.300 0.000 0.809 245 E CB -0.530 29.033 29.700 -0.229 0.000 0.756 245 E HN 0.529 nan 8.360 nan 0.000 0.459 246 P HA 0.026 nan 4.420 nan 0.000 0.271 246 P C -1.097 175.820 177.300 -0.639 0.000 1.226 246 P CA 0.328 62.952 63.100 -0.794 0.000 0.765 246 P CB 0.768 31.902 31.700 -0.943 0.000 0.835 247 D N 2.750 122.852 120.400 -0.497 0.000 2.454 247 D HA 0.164 4.801 4.640 -0.004 0.000 0.225 247 D C 0.059 176.184 176.300 -0.290 0.000 1.081 247 D CA -0.489 53.372 54.000 -0.231 0.000 0.864 247 D CB 0.153 40.899 40.800 -0.091 0.000 1.040 247 D HN 0.282 nan 8.370 nan 0.000 0.517 248 W N 2.496 123.841 121.300 0.076 0.000 3.180 248 W HA 0.154 4.811 4.660 -0.004 0.000 0.254 248 W C 0.908 177.281 176.519 -0.244 0.000 1.318 248 W CA -0.441 56.866 57.345 -0.064 0.000 1.608 248 W CB 0.012 29.397 29.460 -0.124 0.000 1.124 248 W HN 0.380 nan 8.180 nan 0.000 0.694 249 F N 0.041 119.996 119.950 0.008 0.000 2.654 249 F HA 0.190 4.714 4.527 -0.005 0.000 0.303 249 F C 1.407 176.921 175.800 -0.476 0.000 1.099 249 F CA -0.021 57.777 58.000 -0.337 0.000 1.270 249 F CB 0.080 38.536 39.000 -0.908 0.000 1.024 249 F HN -0.284 nan 8.300 nan 0.000 0.548 250 E N 0.457 120.584 120.200 -0.122 0.000 2.773 250 E HA 0.095 4.442 4.350 -0.004 0.000 0.302 250 E C -0.191 176.118 176.600 -0.485 0.000 1.574 250 E CA 0.443 56.699 56.400 -0.241 0.000 1.775 250 E CB -0.640 28.866 29.700 -0.324 0.000 1.413 250 E HN 0.458 nan 8.360 nan 0.000 0.471 251 F N -1.548 118.506 119.950 0.175 0.000 3.321 251 F HA 0.077 4.601 4.527 -0.005 0.000 0.360 251 F C 0.267 176.290 175.800 0.372 0.000 1.243 251 F CA -0.605 57.559 58.000 0.274 0.000 0.837 251 F CB 0.057 39.240 39.000 0.304 0.000 1.732 251 F HN 0.011 nan 8.300 nan 0.000 0.482 252 F N 6.253 126.226 119.950 0.038 0.000 2.543 252 F HA 0.238 4.763 4.527 -0.004 0.000 0.375 252 F C -1.430 174.364 175.800 -0.009 0.000 1.075 252 F CA -1.848 55.942 58.000 -0.350 0.000 1.225 252 F CB 0.528 39.176 39.000 -0.586 0.000 1.099 252 F HN -0.211 nan 8.300 nan 0.000 0.561 253 P HA -0.117 nan 4.420 nan 0.000 0.267 253 P C -0.924 176.351 177.300 -0.041 0.000 1.200 253 P CA 0.022 63.074 63.100 -0.080 0.000 0.772 253 P CB 0.395 32.024 31.700 -0.119 0.000 0.855 254 Y N 2.740 123.042 120.300 0.004 0.000 2.683 254 Y HA 0.136 4.683 4.550 -0.004 0.000 0.340 254 Y C -0.287 175.620 175.900 0.012 0.000 1.245 254 Y CA 0.040 58.183 58.100 0.072 0.000 1.485 254 Y CB 0.354 38.876 38.460 0.102 0.000 1.328 254 Y HN 0.186 nan 8.280 nan 0.000 0.603 255 L N 6.029 126.901 121.223 -0.585 0.000 2.529 255 L HA 0.198 4.535 4.340 -0.004 0.000 0.258 255 L C -0.787 175.696 176.870 -0.644 0.000 1.032 255 L CA -0.623 53.863 54.840 -0.591 0.000 0.899 255 L CB 1.109 42.777 42.059 -0.651 0.000 1.174 255 L HN 0.694 nan 8.230 nan 0.000 0.458 256 E N 2.899 122.658 120.200 -0.735 0.000 3.250 256 E HA -0.165 4.182 4.350 -0.004 0.000 0.244 256 E C 0.197 176.598 176.600 -0.331 0.000 0.931 256 E CA 0.908 56.936 56.400 -0.620 0.000 0.954 256 E CB 0.168 29.644 29.700 -0.374 0.000 0.894 256 E HN 0.495 nan 8.360 nan 0.000 0.560 257 H N 3.178 121.976 119.070 -0.453 0.000 2.562 257 H HA 0.207 4.761 4.556 -0.004 0.000 0.249 257 H C -0.363 174.920 175.328 -0.076 0.000 1.195 257 H CA -0.524 55.344 56.048 -0.300 0.000 0.938 257 H CB -0.628 28.786 29.762 -0.580 0.000 1.891 257 H HN 0.501 nan 8.280 nan 0.000 0.595 258 H N 0.000 118.942 119.070 -0.214 0.000 2.539 258 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 258 H CA 0.000 55.961 56.048 -0.144 0.000 1.023 258 H CB 0.000 29.700 29.762 -0.104 0.000 1.292 258 H HN 0.000 nan 8.280 nan 0.000 0.496