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 2e64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMXXXXXX DATA SEQUENCE XXXESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 1.828 123.052 121.223 0.003 0.000 2.313 2 L HA 0.376 4.722 4.340 0.011 0.000 0.214 2 L C 1.425 178.319 176.870 0.039 0.000 1.119 2 L CA 1.112 55.964 54.840 0.020 0.000 0.809 2 L CB -0.559 41.525 42.059 0.042 0.000 0.933 2 L HN 0.856 nan 8.230 nan 0.000 0.449 3 G N 1.351 110.171 108.800 0.034 0.000 2.305 3 G HA2 -0.281 3.685 3.960 0.011 0.000 0.287 3 G HA3 -0.281 3.685 3.960 0.011 0.000 0.287 3 G C 0.185 175.111 174.900 0.044 0.000 1.036 3 G CA -0.085 45.035 45.100 0.033 0.000 0.887 3 G HN 0.237 nan 8.290 nan 0.000 0.505 4 L N -0.741 120.518 121.223 0.059 0.000 2.426 4 L HA 0.314 4.660 4.340 0.011 0.000 0.271 4 L C 1.235 178.130 176.870 0.043 0.000 1.169 4 L CA -0.147 54.729 54.840 0.061 0.000 0.836 4 L CB 0.622 42.731 42.059 0.083 0.000 1.112 4 L HN -0.033 nan 8.230 nan 0.000 0.465 5 K N 0.835 121.255 120.400 0.033 0.000 2.438 5 K HA 0.146 4.473 4.320 0.011 0.000 0.205 5 K C 0.375 176.991 176.600 0.027 0.000 1.033 5 K CA -0.052 56.252 56.287 0.028 0.000 1.089 5 K CB 0.421 32.933 32.500 0.022 0.000 0.857 5 K HN 0.757 nan 8.250 nan 0.000 0.522 6 T N -1.604 112.968 114.554 0.029 0.000 2.856 6 T HA 0.131 4.488 4.350 0.011 0.000 0.306 6 T C 1.410 176.135 174.700 0.042 0.000 1.062 6 T CA -0.136 61.982 62.100 0.031 0.000 1.083 6 T CB 1.272 70.154 68.868 0.023 0.000 0.984 6 T HN -0.100 nan 8.240 nan 0.000 0.542 7 S N 0.765 116.495 115.700 0.051 0.000 2.362 7 S HA 0.122 4.598 4.470 0.011 0.000 0.221 7 S C 1.608 176.253 174.600 0.075 0.000 1.032 7 S CA 0.593 58.828 58.200 0.058 0.000 0.973 7 S CB -0.337 62.899 63.200 0.060 0.000 0.849 7 S HN 0.723 nan 8.310 nan 0.000 0.465 8 I N -0.326 120.303 120.570 0.099 0.000 3.746 8 I HA 0.260 4.436 4.170 0.011 0.000 0.262 8 I C -0.261 175.902 176.117 0.077 0.000 1.153 8 I CA -0.002 61.367 61.300 0.115 0.000 1.395 8 I CB 0.238 38.363 38.000 0.208 0.000 1.589 8 I HN 0.027 nan 8.210 nan 0.000 0.441 9 I N 2.818 123.424 120.570 0.060 0.000 2.494 9 I HA 0.132 4.308 4.170 0.011 0.000 0.289 9 I C 1.014 177.136 176.117 0.009 0.000 1.106 9 I CA 0.802 62.101 61.300 -0.002 0.000 1.369 9 I CB 0.108 38.079 38.000 -0.049 0.000 1.410 9 I HN 0.588 nan 8.210 nan 0.000 0.523 10 G N 5.199 114.019 108.800 0.033 0.000 2.168 10 G HA2 -0.223 3.744 3.960 0.011 0.000 0.197 10 G HA3 -0.223 3.744 3.960 0.011 0.000 0.197 10 G C 1.096 176.043 174.900 0.079 0.000 0.997 10 G CA -0.264 44.876 45.100 0.065 0.000 0.658 10 G HN 0.629 nan 8.290 nan 0.000 0.513 11 R N -0.342 120.198 120.500 0.068 0.000 2.105 11 R HA 0.012 4.359 4.340 0.011 0.000 0.239 11 R C 1.210 177.554 176.300 0.073 0.000 1.135 11 R CA 1.269 57.408 56.100 0.066 0.000 0.967 11 R CB -0.009 30.328 30.300 0.063 0.000 0.861 11 R HN 0.396 nan 8.270 nan 0.000 0.442 12 R N -0.354 120.197 120.500 0.085 0.000 2.725 12 R HA 0.475 4.821 4.340 0.011 0.000 0.277 12 R C -1.467 174.905 176.300 0.121 0.000 0.987 12 R CA -0.696 55.459 56.100 0.092 0.000 0.901 12 R CB 2.933 33.286 30.300 0.089 0.000 1.207 12 R HN -0.166 nan 8.270 nan 0.000 0.463 13 V N 3.760 123.747 119.914 0.121 0.000 2.623 13 V HA 0.453 4.579 4.120 0.011 0.000 0.304 13 V C -0.524 175.635 176.094 0.109 0.000 1.054 13 V CA -0.652 61.739 62.300 0.152 0.000 0.882 13 V CB 2.097 34.027 31.823 0.179 0.000 1.002 13 V HN 0.603 nan 8.190 nan 0.000 0.424 14 I N 5.313 125.962 120.570 0.131 0.000 2.328 14 I HA 0.393 4.570 4.170 0.011 0.000 0.287 14 I C -0.907 175.244 176.117 0.056 0.000 1.012 14 I CA -0.656 60.668 61.300 0.040 0.000 1.195 14 I CB 1.124 39.168 38.000 0.073 0.000 1.350 14 I HN 0.681 nan 8.210 nan 0.000 0.464 15 Y N 7.873 128.062 120.300 -0.184 0.000 2.361 15 Y HA 0.637 5.192 4.550 0.009 0.000 0.332 15 Y C -1.570 174.159 175.900 -0.285 0.000 1.101 15 Y CA -0.747 57.282 58.100 -0.119 0.000 1.137 15 Y CB 0.985 39.360 38.460 -0.141 0.000 1.207 15 Y HN 0.302 nan 8.280 nan 0.000 0.463 16 F N 3.995 123.314 119.950 -1.052 0.000 2.540 16 F HA 0.355 4.888 4.527 0.010 0.000 0.317 16 F C 0.945 176.118 175.800 -1.045 0.000 1.104 16 F CA -0.789 56.669 58.000 -0.903 0.000 0.913 16 F CB 2.311 41.013 39.000 -0.498 0.000 1.170 16 F HN 0.582 nan 8.300 nan 0.000 0.450 17 Q N 1.041 120.527 119.800 -0.524 0.000 2.124 17 Q HA -0.094 4.252 4.340 0.011 0.000 0.202 17 Q C -0.203 175.745 176.000 -0.087 0.000 0.977 17 Q CA 1.444 57.122 55.803 -0.207 0.000 0.850 17 Q CB 0.245 28.952 28.738 -0.051 0.000 0.901 17 Q HN 0.790 nan 8.270 nan 0.000 0.429 18 E N -0.946 119.215 120.200 -0.065 0.000 2.392 18 E HA 0.654 5.010 4.350 0.011 0.000 0.279 18 E C -1.347 175.189 176.600 -0.106 0.000 0.964 18 E CA -0.625 55.736 56.400 -0.065 0.000 0.777 18 E CB 1.813 31.483 29.700 -0.049 0.000 1.249 18 E HN 0.050 nan 8.360 nan 0.000 0.449 19 I N 0.666 121.121 120.570 -0.192 0.000 2.984 19 I HA 0.227 4.403 4.170 0.011 0.000 0.303 19 I C 0.199 176.181 176.117 -0.224 0.000 1.381 19 I CA -0.526 60.589 61.300 -0.309 0.000 0.988 19 I CB 2.563 40.160 38.000 -0.672 0.000 1.307 19 I HN 0.763 nan 8.210 nan 0.000 0.460 20 T N 1.722 116.163 114.554 -0.187 0.000 2.701 20 T HA -0.027 4.329 4.350 0.011 0.000 0.263 20 T C 0.335 174.942 174.700 -0.156 0.000 1.040 20 T CA 1.399 63.416 62.100 -0.140 0.000 1.147 20 T CB -0.146 68.666 68.868 -0.094 0.000 0.865 20 T HN 0.527 nan 8.240 nan 0.000 0.426 21 S N -0.047 115.558 115.700 -0.158 0.000 2.592 21 S HA 0.319 4.795 4.470 0.011 0.000 0.275 21 S C 0.960 175.488 174.600 -0.120 0.000 1.169 21 S CA -0.038 58.082 58.200 -0.132 0.000 0.958 21 S CB 1.474 64.620 63.200 -0.090 0.000 1.095 21 S HN 0.342 nan 8.310 nan 0.000 0.471 22 T N 2.917 117.406 114.554 -0.108 0.000 2.821 22 T HA -0.074 4.282 4.350 0.011 0.000 0.267 22 T C 1.443 176.156 174.700 0.022 0.000 1.046 22 T CA 1.574 63.634 62.100 -0.067 0.000 1.139 22 T CB -0.618 68.246 68.868 -0.007 0.000 0.871 22 T HN 0.528 nan 8.240 nan 0.000 0.454 23 N N 1.262 119.965 118.700 0.005 0.000 2.142 23 N HA -0.045 4.701 4.740 0.011 0.000 0.186 23 N C 2.053 177.562 175.510 -0.001 0.000 1.023 23 N CA 1.136 54.190 53.050 0.007 0.000 0.852 23 N CB -0.243 38.239 38.487 -0.010 0.000 0.998 23 N HN 0.415 nan 8.380 nan 0.000 0.424 24 E N -0.209 119.984 120.200 -0.013 0.000 2.106 24 E HA -0.137 4.220 4.350 0.011 0.000 0.192 24 E C 1.757 178.346 176.600 -0.018 0.000 0.984 24 E CA 0.490 56.873 56.400 -0.027 0.000 0.806 24 E CB -0.480 29.199 29.700 -0.036 0.000 0.750 24 E HN 0.401 nan 8.360 nan 0.000 0.458 25 F N 1.526 121.401 119.950 -0.124 0.000 2.134 25 F HA -0.150 4.384 4.527 0.011 0.000 0.299 25 F C 2.236 177.996 175.800 -0.067 0.000 1.097 25 F CA 1.505 59.435 58.000 -0.116 0.000 1.264 25 F CB -0.177 38.702 39.000 -0.201 0.000 1.001 25 F HN -0.008 nan 8.300 nan 0.000 0.479 26 A N 0.106 122.986 122.820 0.099 0.000 1.930 26 A HA -0.178 4.149 4.320 0.011 0.000 0.217 26 A C 2.194 179.729 177.584 -0.080 0.000 1.175 26 A CA 1.778 53.837 52.037 0.037 0.000 0.627 26 A CB -0.593 18.458 19.000 0.085 0.000 0.815 26 A HN 0.454 nan 8.150 nan 0.000 0.443 27 K N -0.924 119.424 120.400 -0.086 0.000 2.057 27 K HA -0.056 4.270 4.320 0.011 0.000 0.206 27 K C 2.023 178.516 176.600 -0.177 0.000 1.050 27 K CA 1.742 57.966 56.287 -0.105 0.000 0.935 27 K CB -0.271 32.181 32.500 -0.080 0.000 0.715 27 K HN 0.448 nan 8.250 nan 0.000 0.439 28 T N 0.726 115.140 114.554 -0.234 0.000 2.851 28 T HA 0.006 4.363 4.350 0.011 0.000 0.262 28 T C 0.955 175.383 174.700 -0.454 0.000 1.043 28 T CA 0.494 62.410 62.100 -0.307 0.000 1.140 28 T CB 0.075 68.781 68.868 -0.270 0.000 0.872 28 T HN 0.057 nan 8.240 nan 0.000 0.446 29 S N 0.665 116.043 115.700 -0.536 0.000 2.603 29 S HA 0.317 4.793 4.470 0.011 0.000 0.268 29 S C -0.764 173.606 174.600 -0.383 0.000 1.317 29 S CA -0.568 57.304 58.200 -0.545 0.000 1.012 29 S CB 0.159 62.894 63.200 -0.775 0.000 0.926 29 S HN 0.268 nan 8.310 nan 0.000 0.539 30 Y N 1.836 122.067 120.300 -0.114 0.000 2.556 30 Y HA 0.439 4.996 4.550 0.011 0.000 0.352 30 Y C 0.062 175.950 175.900 -0.020 0.000 1.006 30 Y CA -0.281 57.789 58.100 -0.051 0.000 1.277 30 Y CB -0.369 38.072 38.460 -0.031 0.000 1.136 30 Y HN 0.316 nan 8.280 nan 0.000 0.523 31 L N 2.786 124.081 121.223 0.119 0.000 2.371 31 L HA 0.510 4.857 4.340 0.011 0.000 0.262 31 L C -0.177 176.751 176.870 0.096 0.000 1.006 31 L CA -1.137 53.766 54.840 0.105 0.000 0.818 31 L CB 2.344 44.458 42.059 0.092 0.000 1.354 31 L HN 0.410 nan 8.230 nan 0.000 0.415 32 E N 0.834 121.088 120.200 0.090 0.000 2.349 32 E HA 0.138 4.494 4.350 0.011 0.000 0.262 32 E C -0.628 176.014 176.600 0.070 0.000 1.088 32 E CA -0.596 55.850 56.400 0.077 0.000 0.899 32 E CB 1.319 31.062 29.700 0.071 0.000 1.044 32 E HN 0.472 nan 8.360 nan 0.000 0.420 33 E N 0.039 120.280 120.200 0.068 0.000 2.452 33 E HA 0.026 4.382 4.350 0.011 0.000 0.261 33 E C 0.594 177.227 176.600 0.055 0.000 0.987 33 E CA 0.900 57.338 56.400 0.062 0.000 0.926 33 E CB 0.159 29.914 29.700 0.092 0.000 0.934 33 E HN 0.717 nan 8.360 nan 0.000 0.452 34 G N 3.186 111.996 108.800 0.017 0.000 2.217 34 G HA2 -0.252 3.715 3.960 0.011 0.000 0.246 34 G HA3 -0.252 3.715 3.960 0.011 0.000 0.246 34 G C 0.349 175.271 174.900 0.036 0.000 0.990 34 G CA 0.237 45.344 45.100 0.013 0.000 0.627 34 G HN 0.629 nan 8.290 nan 0.000 0.522 35 T N 1.418 116.008 114.554 0.059 0.000 2.870 35 T HA 0.463 4.819 4.350 0.011 0.000 0.300 35 T C 0.432 175.195 174.700 0.105 0.000 0.989 35 T CA 0.226 62.383 62.100 0.095 0.000 1.139 35 T CB 1.998 70.936 68.868 0.117 0.000 0.920 35 T HN 0.484 nan 8.240 nan 0.000 0.537 36 V N 5.454 125.452 119.914 0.140 0.000 2.435 36 V HA 0.398 4.525 4.120 0.011 0.000 0.290 36 V C -0.062 176.162 176.094 0.217 0.000 1.030 36 V CA -0.915 61.487 62.300 0.170 0.000 0.881 36 V CB 1.431 33.389 31.823 0.224 0.000 0.983 36 V HN 0.689 nan 8.190 nan 0.000 0.445 37 I N 5.487 126.184 120.570 0.212 0.000 2.339 37 I HA 0.519 4.695 4.170 0.011 0.000 0.290 37 I C -0.202 176.038 176.117 0.204 0.000 0.994 37 I CA -0.329 61.109 61.300 0.231 0.000 1.191 37 I CB 1.420 39.550 38.000 0.217 0.000 1.343 37 I HN 0.381 nan 8.210 nan 0.000 0.458 38 V N 6.057 126.113 119.914 0.237 0.000 2.789 38 V HA 0.934 5.061 4.120 0.011 0.000 0.311 38 V C -0.864 175.355 176.094 0.208 0.000 1.073 38 V CA -0.282 62.151 62.300 0.221 0.000 0.921 38 V CB 2.060 34.013 31.823 0.217 0.000 1.009 38 V HN 0.903 nan 8.190 nan 0.000 0.426 39 A N 3.684 126.613 122.820 0.181 0.000 2.475 39 A HA 0.646 4.972 4.320 0.011 0.000 0.301 39 A C 0.199 177.929 177.584 0.242 0.000 1.059 39 A CA -0.410 51.696 52.037 0.114 0.000 0.710 39 A CB 1.594 20.583 19.000 -0.018 0.000 1.288 39 A HN 0.788 nan 8.150 nan 0.000 0.408 40 D N 0.514 121.026 120.400 0.187 0.000 2.178 40 D HA -0.027 4.619 4.640 0.011 0.000 0.201 40 D C 0.419 176.921 176.300 0.336 0.000 0.980 40 D CA 1.873 56.025 54.000 0.254 0.000 0.842 40 D CB 0.154 41.070 40.800 0.195 0.000 0.948 40 D HN 0.688 nan 8.370 nan 0.000 0.472 41 K N -0.692 119.816 120.400 0.180 0.000 2.568 41 K HA 0.421 4.748 4.320 0.011 0.000 0.273 41 K C -1.295 175.204 176.600 -0.167 0.000 0.951 41 K CA -0.862 55.428 56.287 0.004 0.000 0.854 41 K CB 1.672 34.170 32.500 -0.003 0.000 1.424 41 K HN -0.278 nan 8.250 nan 0.000 0.427 42 Q N 1.091 120.667 119.800 -0.373 0.000 2.333 42 Q HA 0.216 4.562 4.340 0.011 0.000 0.267 42 Q C 0.184 176.025 176.000 -0.264 0.000 1.012 42 Q CA -0.650 54.963 55.803 -0.317 0.000 0.824 42 Q CB 2.177 30.682 28.738 -0.388 0.000 1.290 42 Q HN 0.894 nan 8.270 nan 0.000 0.449 43 T N -0.632 113.810 114.554 -0.186 0.000 3.067 43 T HA 0.205 4.562 4.350 0.011 0.000 0.257 43 T C 0.848 175.466 174.700 -0.136 0.000 1.105 43 T CA 0.616 62.630 62.100 -0.143 0.000 1.104 43 T CB 0.395 69.201 68.868 -0.104 0.000 0.925 43 T HN 0.396 nan 8.240 nan 0.000 0.498 55 S N 5.430 120.800 115.700 -0.550 0.000 2.415 55 S HA 0.362 4.838 4.470 0.011 0.000 0.313 55 S C -2.282 171.944 174.600 -0.623 0.000 1.067 55 S CA -1.009 56.555 58.200 -1.060 0.000 1.099 55 S CB 0.833 62.776 63.200 -2.095 0.000 0.991 55 S HN 0.332 nan 8.310 nan 0.000 0.491 56 P HA 0.083 nan 4.420 nan 0.000 0.272 56 P C -0.312 177.184 177.300 0.327 0.000 1.230 56 P CA -0.370 62.784 63.100 0.090 0.000 0.788 56 P CB 0.637 32.394 31.700 0.094 0.000 0.949 57 E N -0.111 120.215 120.200 0.209 0.000 2.442 57 E HA 0.231 4.588 4.350 0.011 0.000 0.262 57 E C 1.130 177.841 176.600 0.185 0.000 1.004 57 E CA 1.085 57.614 56.400 0.214 0.000 0.928 57 E CB -0.237 29.535 29.700 0.120 0.000 0.937 57 E HN 0.824 nan 8.360 nan 0.000 0.446 58 G N 2.128 111.009 108.800 0.134 0.000 2.316 58 G HA2 -0.184 3.782 3.960 0.011 0.000 0.203 58 G HA3 -0.184 3.782 3.960 0.011 0.000 0.203 58 G C 0.469 175.323 174.900 -0.076 0.000 0.999 58 G CA -0.337 44.785 45.100 0.037 0.000 0.649 58 G HN 0.803 nan 8.290 nan 0.000 0.489 59 G N -0.478 108.251 108.800 -0.117 0.000 2.522 59 G HA2 0.669 4.635 3.960 0.011 0.000 0.304 59 G HA3 0.669 4.635 3.960 0.011 0.000 0.304 59 G C -0.743 173.461 174.900 -1.159 0.000 1.210 59 G CA -0.493 44.152 45.100 -0.759 0.000 0.960 59 G HN 0.901 nan 8.290 nan 0.000 0.497 60 L N 0.482 120.974 121.223 -1.218 0.000 2.277 60 L HA 0.594 4.940 4.340 0.011 0.000 0.284 60 L C -1.412 175.019 176.870 -0.732 0.000 1.028 60 L CA -1.142 53.269 54.840 -0.714 0.000 0.835 60 L CB 0.317 42.173 42.059 -0.338 0.000 1.215 60 L HN 0.507 nan 8.230 nan 0.000 0.425 61 W N 7.651 128.978 121.300 0.046 0.000 2.336 61 W HA 0.619 5.285 4.660 0.010 0.000 0.315 61 W C -0.913 175.633 176.519 0.046 0.000 1.016 61 W CA -0.928 56.432 57.345 0.024 0.000 1.318 61 W CB 1.024 30.482 29.460 -0.005 0.000 1.247 61 W HN 0.389 nan 8.180 nan 0.000 0.414 62 L N 0.525 121.883 121.223 0.224 0.000 2.479 62 L HA 0.949 5.296 4.340 0.011 0.000 0.255 62 L C -0.433 176.508 176.870 0.118 0.000 1.026 62 L CA -1.069 53.877 54.840 0.176 0.000 0.842 62 L CB 1.987 44.167 42.059 0.201 0.000 1.444 62 L HN 0.044 nan 8.230 nan 0.000 0.409 63 S N 0.745 116.509 115.700 0.106 0.000 2.549 63 S HA 0.859 5.335 4.470 0.011 0.000 0.280 63 S C -0.880 173.757 174.600 0.061 0.000 1.109 63 S CA -0.416 57.824 58.200 0.066 0.000 0.905 63 S CB 1.574 64.813 63.200 0.065 0.000 1.081 63 S HN 0.591 nan 8.310 nan 0.000 0.477 64 I N 1.811 122.387 120.570 0.010 0.000 2.498 64 I HA 0.405 4.581 4.170 0.011 0.000 0.290 64 I C -0.796 175.296 176.117 -0.041 0.000 1.032 64 I CA -1.011 60.277 61.300 -0.019 0.000 1.073 64 I CB 1.950 39.899 38.000 -0.085 0.000 1.251 64 I HN 0.257 nan 8.210 nan 0.000 0.426 65 V N 7.201 127.103 119.914 -0.019 0.000 2.432 65 V HA 0.377 4.503 4.120 0.011 0.000 0.271 65 V C 0.070 176.125 176.094 -0.065 0.000 1.046 65 V CA -0.139 62.150 62.300 -0.019 0.000 0.945 65 V CB 0.938 32.775 31.823 0.024 0.000 0.992 65 V HN 0.445 nan 8.190 nan 0.000 0.471 66 L N 4.027 125.208 121.223 -0.069 0.000 2.370 66 L HA 0.622 4.968 4.340 0.011 0.000 0.266 66 L C 0.024 176.927 176.870 0.055 0.000 1.002 66 L CA -0.343 54.450 54.840 -0.078 0.000 0.818 66 L CB 2.438 44.374 42.059 -0.204 0.000 1.325 66 L HN 0.520 nan 8.230 nan 0.000 0.418 67 S N 1.691 117.481 115.700 0.149 0.000 2.300 67 S HA 0.240 4.716 4.470 0.011 0.000 0.172 67 S C -2.536 172.188 174.600 0.207 0.000 1.484 67 S CA -0.737 57.552 58.200 0.147 0.000 1.265 67 S CB 0.449 63.715 63.200 0.111 0.000 1.313 67 S HN 0.400 nan 8.310 nan 0.000 0.387 68 P HA 0.189 nan 4.420 nan 0.000 0.271 68 P C -0.798 176.585 177.300 0.137 0.000 1.233 68 P CA -0.344 62.914 63.100 0.263 0.000 0.764 68 P CB 0.609 32.562 31.700 0.422 0.000 0.825 69 K N 3.725 124.166 120.400 0.068 0.000 2.333 69 K HA 0.284 4.611 4.320 0.011 0.000 0.241 69 K C 0.339 176.930 176.600 -0.015 0.000 1.193 69 K CA -0.479 55.826 56.287 0.029 0.000 1.142 69 K CB -0.007 32.503 32.500 0.016 0.000 1.731 69 K HN 0.369 nan 8.250 nan 0.000 0.344 70 V N -1.428 118.483 119.914 -0.006 0.000 3.102 70 V HA 0.666 4.793 4.120 0.011 0.000 0.312 70 V C -2.639 173.446 176.094 -0.014 0.000 1.135 70 V CA -2.824 59.439 62.300 -0.061 0.000 1.022 70 V CB 1.562 33.290 31.823 -0.158 0.000 1.056 70 V HN 0.152 nan 8.190 nan 0.000 0.436 71 P HA 0.149 nan 4.420 nan 0.000 0.265 71 P C 0.636 177.961 177.300 0.043 0.000 1.187 71 P CA 0.084 63.187 63.100 0.006 0.000 0.766 71 P CB 0.385 32.079 31.700 -0.009 0.000 0.820 72 Q N 2.299 122.134 119.800 0.057 0.000 2.234 72 Q HA -0.220 4.126 4.340 0.011 0.000 0.206 72 Q C 1.753 177.815 176.000 0.104 0.000 0.980 72 Q CA 1.297 57.147 55.803 0.078 0.000 0.869 72 Q CB -0.095 28.684 28.738 0.069 0.000 0.912 72 Q HN 0.508 nan 8.270 nan 0.000 0.436 73 K N 0.624 121.088 120.400 0.108 0.000 2.442 73 K HA -0.150 4.177 4.320 0.011 0.000 0.198 73 K C 0.405 177.092 176.600 0.144 0.000 1.042 73 K CA 1.211 57.592 56.287 0.156 0.000 0.958 73 K CB 0.250 32.856 32.500 0.176 0.000 0.766 73 K HN 0.109 nan 8.250 nan 0.000 0.474 74 D N 0.838 121.308 120.400 0.116 0.000 2.355 74 D HA 0.061 4.708 4.640 0.011 0.000 0.206 74 D C 2.011 178.486 176.300 0.293 0.000 1.010 74 D CA 0.172 54.271 54.000 0.164 0.000 0.875 74 D CB 0.173 41.005 40.800 0.053 0.000 0.966 74 D HN 0.164 nan 8.370 nan 0.000 0.512 75 L N 1.243 122.598 121.223 0.221 0.000 2.079 75 L HA -0.127 4.220 4.340 0.011 0.000 0.210 75 L C -0.587 176.357 176.870 0.124 0.000 1.081 75 L CA 1.228 56.192 54.840 0.207 0.000 0.752 75 L CB -1.574 40.569 42.059 0.139 0.000 0.896 75 L HN -0.002 nan 8.230 nan 0.000 0.433 76 P HA -0.186 nan 4.420 nan 0.000 0.222 76 P C 1.006 178.259 177.300 -0.079 0.000 1.142 76 P CA 1.338 64.459 63.100 0.035 0.000 0.788 76 P CB -0.058 31.706 31.700 0.106 0.000 0.767 77 K N -1.068 119.355 120.400 0.039 0.000 2.459 77 K HA 0.122 4.448 4.320 0.011 0.000 0.193 77 K C 1.770 178.248 176.600 -0.205 0.000 1.030 77 K CA 0.183 56.486 56.287 0.026 0.000 1.026 77 K CB -0.249 32.478 32.500 0.378 0.000 0.809 77 K HN 0.198 nan 8.250 nan 0.000 0.504 78 I N 0.466 120.878 120.570 -0.264 0.000 2.264 78 I HA -0.286 3.891 4.170 0.011 0.000 0.248 78 I C 2.271 178.221 176.117 -0.277 0.000 1.111 78 I CA 0.966 62.067 61.300 -0.332 0.000 1.382 78 I CB -0.335 37.549 38.000 -0.193 0.000 1.060 78 I HN 0.002 nan 8.210 nan 0.000 0.418 79 V N 0.941 120.652 119.914 -0.339 0.000 2.469 79 V HA -0.295 3.831 4.120 0.011 0.000 0.251 79 V C 2.285 178.229 176.094 -0.250 0.000 1.064 79 V CA 1.968 64.061 62.300 -0.345 0.000 1.066 79 V CB -0.465 31.060 31.823 -0.498 0.000 0.667 79 V HN 0.239 nan 8.190 nan 0.000 0.461 80 F N -0.069 119.790 119.950 -0.151 0.000 2.293 80 F HA -0.033 4.500 4.527 0.009 0.000 0.300 80 F C 2.090 177.825 175.800 -0.109 0.000 1.086 80 F CA 1.124 59.056 58.000 -0.115 0.000 1.375 80 F CB -0.900 38.062 39.000 -0.063 0.000 1.045 80 F HN 0.150 nan 8.300 nan 0.000 0.516 81 L N -0.586 120.645 121.223 0.012 0.000 2.046 81 L HA -0.140 4.206 4.340 0.011 0.000 0.208 81 L C 2.773 179.628 176.870 -0.025 0.000 1.077 81 L CA 1.474 56.294 54.840 -0.033 0.000 0.747 81 L CB -1.457 40.530 42.059 -0.120 0.000 0.896 81 L HN 0.243 nan 8.230 nan 0.000 0.432 82 G N -0.442 108.326 108.800 -0.053 0.000 2.404 82 G HA2 -0.216 3.750 3.960 0.011 0.000 0.215 82 G HA3 -0.216 3.750 3.960 0.011 0.000 0.215 82 G C 1.788 176.673 174.900 -0.026 0.000 1.174 82 G CA 0.791 45.860 45.100 -0.051 0.000 0.780 82 G HN 0.452 nan 8.290 nan 0.000 0.537 83 A N 0.091 122.908 122.820 -0.005 0.000 1.877 83 A HA 0.058 4.385 4.320 0.011 0.000 0.216 83 A C 2.604 180.199 177.584 0.019 0.000 1.186 83 A CA 1.917 53.962 52.037 0.013 0.000 0.620 83 A CB -0.698 18.335 19.000 0.054 0.000 0.822 83 A HN 0.264 nan 8.150 nan 0.000 0.443 84 V N -0.109 119.825 119.914 0.033 0.000 2.427 84 V HA -0.149 3.978 4.120 0.011 0.000 0.248 84 V C 2.806 178.906 176.094 0.009 0.000 1.051 84 V CA 1.826 64.138 62.300 0.020 0.000 1.048 84 V CB -1.393 30.446 31.823 0.026 0.000 0.666 84 V HN 0.622 nan 8.190 nan 0.000 0.456 85 G N -0.150 108.651 108.800 0.002 0.000 2.440 85 G HA2 -0.217 3.750 3.960 0.011 0.000 0.218 85 G HA3 -0.217 3.750 3.960 0.011 0.000 0.218 85 G C 1.676 176.569 174.900 -0.012 0.000 1.154 85 G CA 1.289 46.384 45.100 -0.008 0.000 0.767 85 G HN 0.383 nan 8.290 nan 0.000 0.552 86 V N 0.404 120.307 119.914 -0.019 0.000 2.343 86 V HA -0.162 3.964 4.120 0.011 0.000 0.247 86 V C 3.032 179.120 176.094 -0.011 0.000 1.051 86 V CA 1.445 63.729 62.300 -0.025 0.000 1.036 86 V CB -0.334 31.470 31.823 -0.033 0.000 0.654 86 V HN 0.249 nan 8.190 nan 0.000 0.451 87 V N -0.038 119.873 119.914 -0.004 0.000 2.343 87 V HA -0.279 3.848 4.120 0.011 0.000 0.247 87 V C 2.424 178.527 176.094 0.015 0.000 1.051 87 V CA 2.144 64.446 62.300 0.002 0.000 1.036 87 V CB -0.654 31.169 31.823 0.001 0.000 0.654 87 V HN 0.636 nan 8.190 nan 0.000 0.451 88 E N -0.351 119.858 120.200 0.016 0.000 2.077 88 E HA -0.192 4.165 4.350 0.011 0.000 0.193 88 E C 2.299 178.930 176.600 0.051 0.000 0.989 88 E CA 1.762 58.177 56.400 0.025 0.000 0.800 88 E CB -0.301 29.409 29.700 0.017 0.000 0.746 88 E HN 0.550 nan 8.360 nan 0.000 0.452 89 T N 1.571 116.161 114.554 0.059 0.000 2.777 89 T HA -0.094 4.262 4.350 0.011 0.000 0.266 89 T C 1.957 176.781 174.700 0.207 0.000 1.040 89 T CA 0.729 62.907 62.100 0.129 0.000 1.141 89 T CB -0.154 68.757 68.868 0.072 0.000 0.868 89 T HN 0.075 nan 8.240 nan 0.000 0.444 90 L N 0.452 121.733 121.223 0.096 0.000 2.046 90 L HA -0.124 4.222 4.340 0.011 0.000 0.208 90 L C 2.612 179.562 176.870 0.133 0.000 1.077 90 L CA 1.447 56.343 54.840 0.093 0.000 0.747 90 L CB -0.445 41.625 42.059 0.019 0.000 0.896 90 L HN 0.227 nan 8.230 nan 0.000 0.432 91 K N -0.045 120.406 120.400 0.085 0.000 2.147 91 K HA -0.180 4.147 4.320 0.011 0.000 0.205 91 K C 1.945 178.579 176.600 0.057 0.000 1.049 91 K CA 1.207 57.529 56.287 0.057 0.000 0.936 91 K CB -0.070 32.446 32.500 0.028 0.000 0.722 91 K HN 0.358 nan 8.250 nan 0.000 0.446 92 E N -0.229 120.016 120.200 0.076 0.000 2.153 92 E HA -0.141 4.215 4.350 0.011 0.000 0.194 92 E C 0.893 177.408 176.600 -0.142 0.000 0.988 92 E CA 0.924 57.305 56.400 -0.032 0.000 0.811 92 E CB 0.014 29.694 29.700 -0.034 0.000 0.746 92 E HN 0.248 nan 8.360 nan 0.000 0.466 93 F N 0.161 120.101 119.950 -0.017 0.000 2.660 93 F HA 0.159 4.690 4.527 0.007 0.000 0.302 93 F C 0.599 176.390 175.800 -0.015 0.000 1.103 93 F CA -0.043 57.948 58.000 -0.016 0.000 1.340 93 F CB 0.444 39.433 39.000 -0.019 0.000 1.048 93 F HN -0.273 nan 8.300 nan 0.000 0.551 94 S N 0.861 116.623 115.700 0.103 0.000 3.698 94 S HA -0.206 4.271 4.470 0.011 0.000 0.338 94 S C 0.018 174.655 174.600 0.062 0.000 1.089 94 S CA 0.243 58.477 58.200 0.058 0.000 0.991 94 S CB -2.022 61.198 63.200 0.034 0.000 0.909 94 S HN 0.321 nan 8.310 nan 0.000 0.485 95 I N 1.267 121.881 120.570 0.074 0.000 2.378 95 I HA 0.263 4.439 4.170 0.011 0.000 0.291 95 I C 0.177 176.307 176.117 0.021 0.000 0.992 95 I CA -0.621 60.704 61.300 0.042 0.000 1.154 95 I CB 1.437 39.458 38.000 0.035 0.000 1.315 95 I HN -0.049 nan 8.210 nan 0.000 0.448 96 D N 6.133 126.535 120.400 0.004 0.000 2.551 96 D HA 0.165 4.811 4.640 0.011 0.000 0.223 96 D C 0.367 176.650 176.300 -0.028 0.000 1.144 96 D CA 0.029 54.022 54.000 -0.011 0.000 1.025 96 D CB 0.266 41.056 40.800 -0.016 0.000 1.085 96 D HN 0.642 nan 8.370 nan 0.000 0.506 97 G N 2.522 111.309 108.800 -0.022 0.000 2.390 97 G HA2 0.455 4.421 3.960 0.011 0.000 0.270 97 G HA3 0.455 4.421 3.960 0.011 0.000 0.270 97 G C -0.121 174.753 174.900 -0.043 0.000 1.211 97 G CA -0.642 44.438 45.100 -0.034 0.000 0.842 97 G HN 0.372 nan 8.290 nan 0.000 0.519 98 R N 1.321 121.781 120.500 -0.066 0.000 2.686 98 R HA 0.380 4.726 4.340 0.011 0.000 0.286 98 R C -0.546 175.732 176.300 -0.037 0.000 0.969 98 R CA -0.896 55.163 56.100 -0.068 0.000 0.898 98 R CB 2.480 32.700 30.300 -0.134 0.000 1.183 98 R HN 0.425 nan 8.270 nan 0.000 0.456 99 I N 2.295 122.869 120.570 0.007 0.000 2.416 99 I HA 0.122 4.299 4.170 0.011 0.000 0.288 99 I C 0.380 176.578 176.117 0.134 0.000 1.051 99 I CA -0.091 61.243 61.300 0.057 0.000 1.375 99 I CB 0.776 38.818 38.000 0.070 0.000 1.407 99 I HN 0.344 nan 8.210 nan 0.000 0.516 100 K N 7.518 128.014 120.400 0.160 0.000 2.268 100 K HA 0.110 4.436 4.320 0.011 0.000 0.276 100 K C -0.633 176.085 176.600 0.198 0.000 1.080 100 K CA -0.633 55.824 56.287 0.283 0.000 0.910 100 K CB 0.594 33.274 32.500 0.300 0.000 1.163 100 K HN 0.541 nan 8.250 nan 0.000 0.465 101 W N 8.059 129.395 121.300 0.059 0.000 2.409 101 W HA -0.013 4.653 4.660 0.009 0.000 0.338 101 W C -1.883 174.583 176.519 -0.087 0.000 1.273 101 W CA -0.907 56.459 57.345 0.034 0.000 1.299 101 W CB 0.909 30.401 29.460 0.054 0.000 1.192 101 W HN 0.552 nan 8.180 nan 0.000 0.565 102 P HA 0.049 nan 4.420 nan 0.000 0.291 102 P C -0.023 176.966 177.300 -0.519 0.000 1.341 102 P CA 0.454 62.974 63.100 -0.966 0.000 0.999 102 P CB 0.540 31.161 31.700 -1.798 0.000 1.501 103 N N -1.110 117.290 118.700 -0.500 0.000 2.143 103 N HA 0.090 4.836 4.740 0.011 0.000 0.222 103 N C -0.545 174.871 175.510 -0.158 0.000 1.264 103 N CA -0.048 52.798 53.050 -0.340 0.000 0.897 103 N CB 0.231 38.456 38.487 -0.437 0.000 1.092 103 N HN -0.121 nan 8.380 nan 0.000 0.516 104 D N 0.513 120.856 120.400 -0.096 0.000 2.299 104 D HA 0.449 5.095 4.640 0.011 0.000 0.243 104 D C -0.631 175.676 176.300 0.011 0.000 0.982 104 D CA -0.459 53.529 54.000 -0.021 0.000 0.924 104 D CB 3.173 43.983 40.800 0.015 0.000 1.238 104 D HN -0.216 nan 8.370 nan 0.000 0.484 105 V N 1.922 121.842 119.914 0.010 0.000 2.487 105 V HA 0.455 4.581 4.120 0.011 0.000 0.298 105 V C -0.110 175.983 176.094 -0.002 0.000 1.028 105 V CA -0.692 61.609 62.300 0.002 0.000 0.860 105 V CB 1.577 33.393 31.823 -0.011 0.000 0.991 105 V HN 0.304 nan 8.190 nan 0.000 0.427 106 L N 4.503 125.709 121.223 -0.028 0.000 2.333 106 L HA 0.791 5.137 4.340 0.011 0.000 0.269 106 L C -0.892 175.927 176.870 -0.085 0.000 1.010 106 L CA -1.091 53.719 54.840 -0.051 0.000 0.818 106 L CB 2.346 44.348 42.059 -0.096 0.000 1.306 106 L HN 0.308 nan 8.230 nan 0.000 0.430 107 V N 1.610 121.488 119.914 -0.060 0.000 2.409 107 V HA 0.294 4.421 4.120 0.011 0.000 0.290 107 V C -0.250 175.822 176.094 -0.037 0.000 1.017 107 V CA -0.695 61.573 62.300 -0.053 0.000 0.841 107 V CB 1.207 33.015 31.823 -0.025 0.000 1.003 107 V HN 0.873 nan 8.190 nan 0.000 0.426 108 N N 4.564 123.228 118.700 -0.060 0.000 2.725 108 N HA -0.260 4.487 4.740 0.011 0.000 0.251 108 N C 0.122 175.706 175.510 0.124 0.000 1.031 108 N CA 1.139 54.202 53.050 0.022 0.000 0.720 108 N CB -1.111 37.402 38.487 0.044 0.000 0.930 108 N HN 0.954 nan 8.380 nan 0.000 0.543 109 Y N -3.308 116.949 120.300 -0.071 0.000 4.798 109 Y HA -0.327 4.225 4.550 0.004 0.000 0.237 109 Y C 0.514 176.409 175.900 -0.010 0.000 1.017 109 Y CA 1.372 59.427 58.100 -0.075 0.000 2.010 109 Y CB -1.390 37.003 38.460 -0.112 0.000 1.582 109 Y HN 0.257 nan 8.280 nan 0.000 0.621 110 K N 0.783 121.235 120.400 0.087 0.000 2.235 110 K HA 0.736 5.062 4.320 0.011 0.000 0.266 110 K C 0.258 176.889 176.600 0.051 0.000 0.980 110 K CA -0.057 56.275 56.287 0.075 0.000 0.849 110 K CB 1.445 33.978 32.500 0.055 0.000 1.098 110 K HN 0.185 nan 8.250 nan 0.000 0.445 111 A N 3.565 126.424 122.820 0.066 0.000 2.548 111 A HA 0.044 4.370 4.320 0.011 0.000 0.247 111 A C 0.622 178.229 177.584 0.039 0.000 1.067 111 A CA 0.268 52.338 52.037 0.056 0.000 0.757 111 A CB -0.267 18.775 19.000 0.069 0.000 0.996 111 A HN 0.999 nan 8.150 nan 0.000 0.504 112 I N 0.932 121.515 120.570 0.022 0.000 4.471 112 I HA 0.470 4.646 4.170 0.011 0.000 0.326 112 I C 0.614 176.730 176.117 -0.001 0.000 1.300 112 I CA 0.768 62.070 61.300 0.003 0.000 1.237 112 I CB 0.345 38.333 38.000 -0.020 0.000 1.195 112 I HN 0.721 nan 8.210 nan 0.000 0.427 113 A N -0.249 122.577 122.820 0.010 0.000 2.594 113 A HA 0.760 5.087 4.320 0.011 0.000 0.295 113 A C -0.795 176.804 177.584 0.024 0.000 1.071 113 A CA -0.146 51.898 52.037 0.011 0.000 0.685 113 A CB 1.186 20.172 19.000 -0.022 0.000 1.285 113 A HN 0.169 nan 8.150 nan 0.000 0.405 114 G N -0.396 108.427 108.800 0.038 0.000 2.638 114 G HA2 0.629 4.595 3.960 0.011 0.000 0.302 114 G HA3 0.629 4.595 3.960 0.011 0.000 0.302 114 G C -1.521 173.383 174.900 0.007 0.000 1.365 114 G CA -0.517 44.596 45.100 0.021 0.000 0.987 114 G HN 1.140 nan 8.290 nan 0.000 0.495 115 V N 1.683 121.575 119.914 -0.036 0.000 2.604 115 V HA 0.670 4.796 4.120 0.011 0.000 0.305 115 V C -0.828 175.227 176.094 -0.065 0.000 1.043 115 V CA -0.824 61.444 62.300 -0.054 0.000 0.888 115 V CB 1.645 33.413 31.823 -0.092 0.000 0.995 115 V HN 0.689 nan 8.190 nan 0.000 0.429 116 L N 5.997 127.194 121.223 -0.044 0.000 2.404 116 L HA 0.709 5.056 4.340 0.011 0.000 0.272 116 L C -0.839 176.006 176.870 -0.042 0.000 0.980 116 L CA -0.064 54.756 54.840 -0.033 0.000 0.836 116 L CB 1.877 43.929 42.059 -0.011 0.000 1.238 116 L HN 0.441 nan 8.230 nan 0.000 0.408 117 V N 4.543 124.426 119.914 -0.052 0.000 2.435 117 V HA 0.598 4.725 4.120 0.011 0.000 0.290 117 V C -0.345 175.728 176.094 -0.035 0.000 1.030 117 V CA -0.550 61.717 62.300 -0.056 0.000 0.881 117 V CB 1.664 33.436 31.823 -0.086 0.000 0.983 117 V HN 0.768 nan 8.190 nan 0.000 0.445 118 E N 2.529 122.709 120.200 -0.032 0.000 2.292 118 E HA 0.754 5.110 4.350 0.011 0.000 0.272 118 E C -0.218 176.369 176.600 -0.022 0.000 0.881 118 E CA -0.614 55.770 56.400 -0.026 0.000 0.754 118 E CB 2.667 32.350 29.700 -0.028 0.000 1.201 118 E HN 0.878 nan 8.360 nan 0.000 0.425 119 G N 1.253 110.044 108.800 -0.016 0.000 2.677 119 G HA2 0.422 4.388 3.960 0.011 0.000 0.291 119 G HA3 0.422 4.388 3.960 0.011 0.000 0.291 119 G C -0.791 174.107 174.900 -0.003 0.000 1.435 119 G CA -0.569 44.527 45.100 -0.007 0.000 0.826 119 G HN 0.186 nan 8.290 nan 0.000 0.491 120 K N 0.235 120.637 120.400 0.003 0.000 3.012 120 K HA 0.444 4.770 4.320 0.011 0.000 0.207 120 K C 0.967 177.578 176.600 0.017 0.000 1.130 120 K CA 0.204 56.494 56.287 0.006 0.000 1.021 120 K CB 0.744 33.242 32.500 -0.003 0.000 0.736 120 K HN 1.559 nan 8.250 nan 0.000 0.448 121 G N 1.769 110.585 108.800 0.027 0.000 3.692 121 G HA2 -0.348 3.618 3.960 0.011 0.000 0.265 121 G HA3 -0.348 3.618 3.960 0.011 0.000 0.265 121 G C 0.759 175.686 174.900 0.046 0.000 1.733 121 G CA 0.263 45.385 45.100 0.037 0.000 1.144 121 G HN 0.356 nan 8.290 nan 0.000 0.602 122 D N 1.750 122.176 120.400 0.043 0.000 2.263 122 D HA -0.052 4.594 4.640 0.011 0.000 0.208 122 D C 0.915 177.247 176.300 0.052 0.000 0.971 122 D CA 1.562 55.592 54.000 0.050 0.000 0.867 122 D CB 0.069 40.897 40.800 0.047 0.000 0.929 122 D HN 0.504 nan 8.370 nan 0.000 0.492 123 K N 0.558 120.981 120.400 0.039 0.000 2.545 123 K HA 0.314 4.640 4.320 0.011 0.000 0.252 123 K C -1.257 175.354 176.600 0.018 0.000 0.948 123 K CA -0.696 55.609 56.287 0.029 0.000 0.827 123 K CB 1.309 33.819 32.500 0.016 0.000 1.128 123 K HN -0.192 nan 8.250 nan 0.000 0.429 124 I N 4.703 125.284 120.570 0.018 0.000 2.433 124 I HA 0.316 4.492 4.170 0.011 0.000 0.292 124 I C -0.463 175.641 176.117 -0.021 0.000 1.001 124 I CA -1.030 60.272 61.300 0.003 0.000 1.119 124 I CB 1.675 39.686 38.000 0.018 0.000 1.289 124 I HN 0.349 nan 8.210 nan 0.000 0.438 125 V N 6.755 126.652 119.914 -0.027 0.000 2.370 125 V HA 0.312 4.438 4.120 0.011 0.000 0.283 125 V C -0.206 175.862 176.094 -0.044 0.000 1.023 125 V CA -0.728 61.553 62.300 -0.032 0.000 0.857 125 V CB 1.997 33.808 31.823 -0.020 0.000 0.985 125 V HN 0.461 nan 8.190 nan 0.000 0.443 126 L N 5.893 127.080 121.223 -0.060 0.000 2.264 126 L HA 0.801 5.148 4.340 0.011 0.000 0.287 126 L C 0.504 177.350 176.870 -0.040 0.000 1.039 126 L CA 0.284 55.081 54.840 -0.071 0.000 0.829 126 L CB 0.694 42.686 42.059 -0.112 0.000 1.211 126 L HN 0.645 nan 8.230 nan 0.000 0.427 127 G N 6.048 114.832 108.800 -0.027 0.000 2.356 127 G HA2 0.663 4.629 3.960 0.011 0.000 0.322 127 G HA3 0.663 4.629 3.960 0.011 0.000 0.322 127 G C -0.926 173.980 174.900 0.010 0.000 1.125 127 G CA -0.462 44.641 45.100 0.005 0.000 0.885 127 G HN 0.597 nan 8.290 nan 0.000 0.467 128 I N 1.043 121.639 120.570 0.042 0.000 2.569 128 I HA 0.515 4.691 4.170 0.011 0.000 0.290 128 I C 0.178 176.362 176.117 0.112 0.000 1.088 128 I CA -0.869 60.456 61.300 0.042 0.000 1.047 128 I CB 2.750 40.750 38.000 0.001 0.000 1.237 128 I HN 0.612 nan 8.210 nan 0.000 0.421 129 G N 5.987 114.871 108.800 0.140 0.000 2.626 129 G HA2 0.661 4.627 3.960 0.011 0.000 0.304 129 G HA3 0.661 4.627 3.960 0.011 0.000 0.304 129 G C -1.792 173.141 174.900 0.056 0.000 1.385 129 G CA -0.366 44.906 45.100 0.285 0.000 0.957 129 G HN 0.374 nan 8.290 nan 0.000 0.504 130 L N 2.010 123.093 121.223 -0.233 0.000 2.381 130 L HA 0.556 4.902 4.340 0.011 0.000 0.274 130 L C -1.016 175.617 176.870 -0.395 0.000 0.988 130 L CA -1.090 53.606 54.840 -0.240 0.000 0.824 130 L CB 1.858 43.789 42.059 -0.214 0.000 1.263 130 L HN 0.349 nan 8.230 nan 0.000 0.410 131 N N 4.020 122.602 118.700 -0.197 0.000 2.420 131 N HA 0.251 4.998 4.740 0.011 0.000 0.262 131 N C 0.371 175.775 175.510 -0.177 0.000 1.144 131 N CA -0.068 52.889 53.050 -0.155 0.000 0.952 131 N CB 1.859 40.336 38.487 -0.016 0.000 1.081 131 N HN 0.569 nan 8.380 nan 0.000 0.480 132 V N 2.361 122.147 119.914 -0.212 0.000 3.204 132 V HA 0.110 4.237 4.120 0.011 0.000 0.218 132 V C 1.188 177.214 176.094 -0.115 0.000 1.159 132 V CA 0.450 62.637 62.300 -0.189 0.000 1.282 132 V CB 0.022 31.705 31.823 -0.235 0.000 1.225 132 V HN 0.566 nan 8.190 nan 0.000 0.509 133 N N 1.013 119.660 118.700 -0.089 0.000 2.184 133 N HA 0.099 4.846 4.740 0.011 0.000 0.206 133 N C 0.079 175.589 175.510 -0.000 0.000 1.151 133 N CA -0.083 52.944 53.050 -0.039 0.000 0.878 133 N CB 0.098 38.565 38.487 -0.033 0.000 1.014 133 N HN 0.643 nan 8.380 nan 0.000 0.512 134 N N 1.184 119.895 118.700 0.018 0.000 2.467 134 N HA 0.053 4.799 4.740 0.011 0.000 0.262 134 N C -0.096 175.457 175.510 0.071 0.000 1.234 134 N CA 0.099 53.198 53.050 0.081 0.000 0.952 134 N CB 1.386 39.987 38.487 0.190 0.000 1.158 134 N HN -0.118 nan 8.380 nan 0.000 0.463 135 K N -0.083 120.361 120.400 0.073 0.000 2.295 135 K HA 0.251 4.577 4.320 0.011 0.000 0.270 135 K C 0.095 176.738 176.600 0.072 0.000 1.011 135 K CA -0.559 55.762 56.287 0.056 0.000 0.953 135 K CB 0.864 33.391 32.500 0.045 0.000 0.956 135 K HN 0.574 nan 8.250 nan 0.000 0.477 136 V N -0.564 119.384 119.914 0.057 0.000 3.074 136 V HA 0.576 4.702 4.120 0.011 0.000 0.314 136 V C -2.548 173.574 176.094 0.047 0.000 1.117 136 V CA -2.154 60.184 62.300 0.065 0.000 1.014 136 V CB 1.074 32.935 31.823 0.063 0.000 1.057 136 V HN 0.617 nan 8.190 nan 0.000 0.438 137 P HA 0.226 nan 4.420 nan 0.000 0.274 137 P C -0.227 177.093 177.300 0.034 0.000 1.256 137 P CA -0.451 62.669 63.100 0.034 0.000 0.795 137 P CB 0.227 31.947 31.700 0.033 0.000 1.038 138 N N 0.514 119.231 118.700 0.029 0.000 2.412 138 N HA -0.018 4.728 4.740 0.011 0.000 0.254 138 N C 1.062 176.594 175.510 0.036 0.000 1.232 138 N CA 1.166 54.233 53.050 0.029 0.000 0.880 138 N CB -0.024 38.477 38.487 0.024 0.000 1.076 138 N HN 0.724 nan 8.380 nan 0.000 0.458 139 G N 1.295 110.118 108.800 0.037 0.000 2.234 139 G HA2 -0.262 3.704 3.960 0.011 0.000 0.260 139 G HA3 -0.262 3.704 3.960 0.011 0.000 0.260 139 G C 0.166 175.098 174.900 0.054 0.000 0.987 139 G CA 0.514 45.642 45.100 0.047 0.000 0.625 139 G HN 0.981 nan 8.290 nan 0.000 0.532 140 A N -1.222 121.627 122.820 0.049 0.000 2.248 140 A HA 0.958 5.284 4.320 0.011 0.000 0.316 140 A C 0.365 177.973 177.584 0.040 0.000 1.101 140 A CA 0.893 52.960 52.037 0.050 0.000 0.875 140 A CB 1.532 20.565 19.000 0.055 0.000 1.207 140 A HN 1.289 nan 8.150 nan 0.000 0.504 141 T N -1.541 113.033 114.554 0.033 0.000 2.754 141 T HA 0.700 5.056 4.350 0.011 0.000 0.296 141 T C -0.676 174.029 174.700 0.009 0.000 1.205 141 T CA 0.247 62.359 62.100 0.020 0.000 1.009 141 T CB 1.230 70.107 68.868 0.015 0.000 1.368 141 T HN 1.891 nan 8.240 nan 0.000 0.509 142 S N 0.242 115.939 115.700 -0.006 0.000 2.638 142 S HA 0.464 4.940 4.470 0.011 0.000 0.274 142 S C 1.094 175.667 174.600 -0.046 0.000 1.157 142 S CA -0.863 57.319 58.200 -0.030 0.000 0.826 142 S CB 1.115 64.301 63.200 -0.023 0.000 1.139 142 S HN 0.718 nan 8.310 nan 0.000 0.474 143 M N 1.118 120.668 119.600 -0.084 0.000 2.159 143 M HA -0.042 4.444 4.480 0.011 0.000 0.263 143 M C 2.264 178.528 176.300 -0.059 0.000 1.063 143 M CA 1.671 56.913 55.300 -0.097 0.000 1.110 143 M CB -0.504 31.982 32.600 -0.190 0.000 1.374 143 M HN 0.867 nan 8.290 nan 0.000 0.411 144 K N 1.127 121.495 120.400 -0.054 0.000 2.057 144 K HA -0.122 4.205 4.320 0.011 0.000 0.206 144 K C 1.760 178.353 176.600 -0.011 0.000 1.050 144 K CA 1.163 57.434 56.287 -0.028 0.000 0.935 144 K CB -0.063 32.422 32.500 -0.025 0.000 0.715 144 K HN 0.298 nan 8.250 nan 0.000 0.439 145 L N 0.863 122.080 121.223 -0.010 0.000 2.093 145 L HA -0.138 4.208 4.340 0.011 0.000 0.208 145 L C 2.425 179.296 176.870 0.002 0.000 1.085 145 L CA 0.897 55.737 54.840 -0.000 0.000 0.755 145 L CB -0.262 41.800 42.059 0.004 0.000 0.904 145 L HN 0.209 nan 8.230 nan 0.000 0.435 146 E N 0.134 120.333 120.200 -0.002 0.000 2.072 146 E HA -0.098 4.258 4.350 0.011 0.000 0.190 146 E C 2.279 178.885 176.600 0.011 0.000 0.982 146 E CA 1.077 57.479 56.400 0.004 0.000 0.803 146 E CB -0.066 29.634 29.700 -0.001 0.000 0.755 146 E HN 0.478 nan 8.360 nan 0.000 0.453 147 L N -0.739 120.492 121.223 0.013 0.000 2.375 147 L HA 0.129 4.476 4.340 0.011 0.000 0.215 147 L C 1.437 178.320 176.870 0.021 0.000 1.108 147 L CA 0.595 55.450 54.840 0.026 0.000 0.830 147 L CB -0.080 42.005 42.059 0.042 0.000 0.959 147 L HN 0.261 nan 8.230 nan 0.000 0.457 148 G N 0.522 109.330 108.800 0.013 0.000 2.141 148 G HA2 -0.257 3.709 3.960 0.011 0.000 0.242 148 G HA3 -0.257 3.709 3.960 0.011 0.000 0.242 148 G C 0.187 175.094 174.900 0.012 0.000 0.982 148 G CA 0.248 45.355 45.100 0.012 0.000 0.662 148 G HN 0.519 nan 8.290 nan 0.000 0.527 149 S N -1.614 114.094 115.700 0.012 0.000 2.587 149 S HA 0.608 5.084 4.470 0.011 0.000 0.269 149 S C -0.606 173.999 174.600 0.008 0.000 1.154 149 S CA -0.013 58.194 58.200 0.012 0.000 0.824 149 S CB 1.898 65.109 63.200 0.018 0.000 1.118 149 S HN 0.883 nan 8.310 nan 0.000 0.462 150 E N 0.414 120.618 120.200 0.006 0.000 2.442 150 E HA 0.375 4.731 4.350 0.011 0.000 0.262 150 E C -1.033 175.570 176.600 0.005 0.000 1.004 150 E CA -0.310 56.090 56.400 -0.001 0.000 0.928 150 E CB 0.499 30.200 29.700 0.001 0.000 0.937 150 E HN 0.490 nan 8.360 nan 0.000 0.446 151 V N 6.323 126.227 119.914 -0.017 0.000 2.495 151 V HA 0.273 4.400 4.120 0.011 0.000 0.298 151 V C -2.238 173.846 176.094 -0.018 0.000 1.031 151 V CA -2.046 60.246 62.300 -0.012 0.000 0.871 151 V CB 1.511 33.272 31.823 -0.104 0.000 0.988 151 V HN 0.765 nan 8.190 nan 0.000 0.432 152 P HA 0.025 nan 4.420 nan 0.000 0.259 152 P C 0.682 177.985 177.300 0.004 0.000 1.211 152 P CA 0.005 63.123 63.100 0.029 0.000 0.810 152 P CB 0.497 32.240 31.700 0.071 0.000 0.815 153 L N 5.320 126.524 121.223 -0.031 0.000 2.043 153 L HA -0.184 4.162 4.340 0.011 0.000 0.212 153 L C 1.785 178.657 176.870 0.004 0.000 1.075 153 L CA 1.856 56.666 54.840 -0.051 0.000 0.752 153 L CB -1.177 40.842 42.059 -0.067 0.000 0.891 153 L HN 0.280 nan 8.230 nan 0.000 0.432 154 L N -1.427 119.802 121.223 0.010 0.000 2.131 154 L HA -0.141 4.205 4.340 0.011 0.000 0.210 154 L C 2.421 179.380 176.870 0.148 0.000 1.092 154 L CA 1.825 56.694 54.840 0.050 0.000 0.759 154 L CB -0.699 41.355 42.059 -0.009 0.000 0.903 154 L HN 0.252 nan 8.230 nan 0.000 0.435 155 S N -1.253 114.527 115.700 0.133 0.000 2.383 155 S HA -0.122 4.354 4.470 0.011 0.000 0.227 155 S C 1.929 176.688 174.600 0.264 0.000 1.026 155 S CA 1.313 59.637 58.200 0.207 0.000 0.981 155 S CB -0.322 63.035 63.200 0.262 0.000 0.818 155 S HN 0.354 nan 8.310 nan 0.000 0.472 156 V N 1.256 121.253 119.914 0.139 0.000 2.358 156 V HA -0.132 3.995 4.120 0.011 0.000 0.246 156 V C 1.841 177.978 176.094 0.071 0.000 1.047 156 V CA 1.652 63.951 62.300 -0.001 0.000 1.035 156 V CB -0.751 30.932 31.823 -0.233 0.000 0.658 156 V HN 0.506 nan 8.190 nan 0.000 0.452 157 F N 1.431 121.361 119.950 -0.033 0.000 2.102 157 F HA -0.191 4.341 4.527 0.008 0.000 0.298 157 F C 2.620 178.426 175.800 0.011 0.000 1.105 157 F CA 1.835 59.822 58.000 -0.022 0.000 1.239 157 F CB -0.262 38.724 39.000 -0.024 0.000 0.991 157 F HN -0.059 nan 8.300 nan 0.000 0.474 158 R N -0.332 120.263 120.500 0.159 0.000 2.083 158 R HA -0.183 4.164 4.340 0.011 0.000 0.237 158 R C 2.631 178.911 176.300 -0.033 0.000 1.137 158 R CA 1.563 57.691 56.100 0.047 0.000 0.951 158 R CB -0.969 29.410 30.300 0.131 0.000 0.851 158 R HN 0.366 nan 8.270 nan 0.000 0.434 159 S N 0.906 116.633 115.700 0.045 0.000 2.359 159 S HA -0.145 4.331 4.470 0.011 0.000 0.224 159 S C 1.922 176.512 174.600 -0.016 0.000 1.035 159 S CA 1.192 59.425 58.200 0.056 0.000 1.018 159 S CB -0.195 63.131 63.200 0.210 0.000 0.876 159 S HN 0.233 nan 8.310 nan 0.000 0.448 160 L N 1.635 122.818 121.223 -0.066 0.000 2.017 160 L HA 0.032 4.378 4.340 0.011 0.000 0.208 160 L C 2.113 178.878 176.870 -0.174 0.000 1.073 160 L CA 1.633 56.406 54.840 -0.113 0.000 0.745 160 L CB -0.715 41.263 42.059 -0.136 0.000 0.894 160 L HN 0.325 nan 8.230 nan 0.000 0.432 161 I N -0.560 119.820 120.570 -0.317 0.000 2.226 161 I HA -0.271 3.906 4.170 0.011 0.000 0.245 161 I C 2.363 178.389 176.117 -0.151 0.000 1.100 161 I CA 1.629 62.740 61.300 -0.316 0.000 1.374 161 I CB -1.792 35.887 38.000 -0.534 0.000 1.057 161 I HN 0.299 nan 8.210 nan 0.000 0.413 162 T N 1.397 115.884 114.554 -0.110 0.000 2.746 162 T HA -0.133 4.224 4.350 0.011 0.000 0.267 162 T C 1.759 176.444 174.700 -0.025 0.000 1.039 162 T CA 1.350 63.422 62.100 -0.047 0.000 1.142 162 T CB -0.190 68.662 68.868 -0.027 0.000 0.866 162 T HN 0.287 nan 8.240 nan 0.000 0.444 163 N N 1.253 119.935 118.700 -0.029 0.000 2.084 163 N HA 0.033 4.779 4.740 0.011 0.000 0.190 163 N C 1.942 177.452 175.510 0.000 0.000 1.030 163 N CA 0.891 53.936 53.050 -0.008 0.000 0.849 163 N CB -0.538 37.945 38.487 -0.007 0.000 1.012 163 N HN 0.337 nan 8.380 nan 0.000 0.423 164 L N 0.672 121.881 121.223 -0.024 0.000 2.083 164 L HA -0.185 4.161 4.340 0.011 0.000 0.209 164 L C 2.065 178.962 176.870 0.045 0.000 1.083 164 L CA 1.221 56.055 54.840 -0.010 0.000 0.752 164 L CB -0.446 41.576 42.059 -0.063 0.000 0.899 164 L HN 0.103 nan 8.230 nan 0.000 0.433 165 D N 0.011 120.430 120.400 0.032 0.000 2.097 165 D HA -0.229 4.417 4.640 0.011 0.000 0.195 165 D C 2.343 178.712 176.300 0.115 0.000 0.989 165 D CA 1.173 55.225 54.000 0.088 0.000 0.827 165 D CB 0.074 40.902 40.800 0.048 0.000 0.966 165 D HN 0.050 nan 8.370 nan 0.000 0.456 166 R N -0.216 120.326 120.500 0.069 0.000 2.073 166 R HA -0.088 4.258 4.340 0.011 0.000 0.234 166 R C 2.431 178.781 176.300 0.084 0.000 1.134 166 R CA 1.063 57.201 56.100 0.063 0.000 0.952 166 R CB -0.342 29.981 30.300 0.038 0.000 0.850 166 R HN 0.259 nan 8.270 nan 0.000 0.433 167 L N -0.363 120.916 121.223 0.092 0.000 2.046 167 L HA -0.212 4.134 4.340 0.011 0.000 0.208 167 L C 2.458 179.441 176.870 0.187 0.000 1.077 167 L CA 1.329 56.236 54.840 0.113 0.000 0.747 167 L CB -0.627 41.481 42.059 0.083 0.000 0.896 167 L HN 0.268 nan 8.230 nan 0.000 0.432 168 Y N 0.110 120.447 120.300 0.063 0.000 2.163 168 Y HA -0.219 4.338 4.550 0.011 0.000 0.288 168 Y C 2.371 178.367 175.900 0.160 0.000 1.136 168 Y CA 1.267 59.432 58.100 0.109 0.000 1.147 168 Y CB -0.099 38.394 38.460 0.056 0.000 0.987 168 Y HN -0.053 nan 8.280 nan 0.000 0.509 169 L N 0.479 121.728 121.223 0.042 0.000 2.083 169 L HA -0.252 4.094 4.340 0.011 0.000 0.209 169 L C 2.083 178.919 176.870 -0.057 0.000 1.083 169 L CA 2.160 56.963 54.840 -0.061 0.000 0.752 169 L CB -1.556 40.514 42.059 0.018 0.000 0.899 169 L HN 0.360 nan 8.230 nan 0.000 0.433 170 N N -0.164 118.545 118.700 0.016 0.000 2.216 170 N HA -0.222 4.524 4.740 0.011 0.000 0.183 170 N C 1.786 177.310 175.510 0.023 0.000 1.017 170 N CA 0.806 53.866 53.050 0.017 0.000 0.861 170 N CB -0.210 38.304 38.487 0.045 0.000 0.986 170 N HN 0.185 nan 8.380 nan 0.000 0.428 171 F N 1.061 120.962 119.950 -0.082 0.000 2.134 171 F HA -0.040 4.495 4.527 0.012 0.000 0.299 171 F C 1.694 177.417 175.800 -0.129 0.000 1.097 171 F CA 1.176 59.132 58.000 -0.073 0.000 1.264 171 F CB -0.297 38.691 39.000 -0.021 0.000 1.001 171 F HN 0.049 nan 8.300 nan 0.000 0.479 172 L N -0.088 120.969 121.223 -0.276 0.000 2.079 172 L HA -0.242 4.105 4.340 0.011 0.000 0.210 172 L C 2.289 178.983 176.870 -0.294 0.000 1.081 172 L CA 1.718 56.345 54.840 -0.355 0.000 0.752 172 L CB -0.615 41.257 42.059 -0.312 0.000 0.896 172 L HN 0.145 nan 8.230 nan 0.000 0.433 173 K N -0.605 119.667 120.400 -0.213 0.000 2.141 173 K HA 0.079 4.406 4.320 0.011 0.000 0.202 173 K C 0.333 176.837 176.600 -0.161 0.000 1.045 173 K CA 0.530 56.724 56.287 -0.155 0.000 0.971 173 K CB 0.274 32.715 32.500 -0.098 0.000 0.795 173 K HN 0.182 nan 8.250 nan 0.000 0.459 174 N N 1.351 119.958 118.700 -0.154 0.000 2.841 174 N HA 0.163 4.910 4.740 0.011 0.000 0.257 174 N C -2.545 172.879 175.510 -0.143 0.000 1.396 174 N CA -1.145 51.831 53.050 -0.124 0.000 0.823 174 N CB 1.488 39.940 38.487 -0.059 0.000 1.162 174 N HN -0.103 nan 8.380 nan 0.000 0.503 175 P HA -0.046 nan 4.420 nan 0.000 0.221 175 P C 1.444 178.755 177.300 0.018 0.000 1.145 175 P CA 0.990 63.876 63.100 -0.358 0.000 0.795 175 P CB 0.341 31.719 31.700 -0.538 0.000 0.775 176 M N -1.406 118.181 119.600 -0.021 0.000 2.388 176 M HA -0.034 4.453 4.480 0.011 0.000 0.265 176 M C 1.139 177.463 176.300 0.041 0.000 1.088 176 M CA 1.227 56.533 55.300 0.011 0.000 1.134 176 M CB -1.374 31.206 32.600 -0.034 0.000 1.384 176 M HN -0.077 nan 8.290 nan 0.000 0.447 177 D N 0.928 121.355 120.400 0.044 0.000 2.158 177 D HA -0.164 4.482 4.640 0.011 0.000 0.197 177 D C 1.865 178.203 176.300 0.063 0.000 0.995 177 D CA 0.960 54.987 54.000 0.045 0.000 0.846 177 D CB -0.307 40.518 40.800 0.042 0.000 0.941 177 D HN 0.264 nan 8.370 nan 0.000 0.456 178 I N 0.635 121.279 120.570 0.124 0.000 2.335 178 I HA -0.206 3.971 4.170 0.011 0.000 0.251 178 I C 1.988 178.112 176.117 0.012 0.000 1.129 178 I CA 0.955 62.318 61.300 0.105 0.000 1.402 178 I CB -0.170 37.945 38.000 0.191 0.000 1.069 178 I HN -0.010 nan 8.210 nan 0.000 0.424 179 L N 0.039 121.264 121.223 0.005 0.000 2.079 179 L HA -0.253 4.093 4.340 0.011 0.000 0.210 179 L C 2.043 178.860 176.870 -0.087 0.000 1.081 179 L CA 1.836 56.621 54.840 -0.091 0.000 0.752 179 L CB -0.992 41.049 42.059 -0.031 0.000 0.896 179 L HN 0.318 nan 8.230 nan 0.000 0.433 180 N N -0.115 118.562 118.700 -0.038 0.000 2.244 180 N HA -0.105 4.642 4.740 0.011 0.000 0.183 180 N C 1.872 177.361 175.510 -0.036 0.000 1.016 180 N CA 0.878 53.910 53.050 -0.031 0.000 0.866 180 N CB -0.150 38.330 38.487 -0.013 0.000 0.980 180 N HN 0.239 nan 8.380 nan 0.000 0.430 181 L N -0.203 121.001 121.223 -0.032 0.000 2.141 181 L HA -0.064 4.282 4.340 0.011 0.000 0.209 181 L C 1.885 178.725 176.870 -0.050 0.000 1.094 181 L CA 0.599 55.423 54.840 -0.026 0.000 0.763 181 L CB -0.394 41.661 42.059 -0.006 0.000 0.908 181 L HN 0.070 nan 8.230 nan 0.000 0.437 182 V N -0.057 119.794 119.914 -0.106 0.000 2.307 182 V HA -0.252 3.875 4.120 0.011 0.000 0.245 182 V C 2.636 178.673 176.094 -0.096 0.000 1.045 182 V CA 1.660 63.866 62.300 -0.157 0.000 1.024 182 V CB -0.613 30.952 31.823 -0.431 0.000 0.651 182 V HN 0.410 nan 8.190 nan 0.000 0.449 183 R N 0.168 120.614 120.500 -0.091 0.000 2.096 183 R HA -0.199 4.147 4.340 0.011 0.000 0.240 183 R C 1.969 178.255 176.300 -0.023 0.000 1.139 183 R CA 1.899 57.972 56.100 -0.045 0.000 0.952 183 R CB -0.582 29.696 30.300 -0.037 0.000 0.854 183 R HN 0.496 nan 8.270 nan 0.000 0.436 184 D N -0.088 120.297 120.400 -0.024 0.000 2.310 184 D HA -0.063 4.583 4.640 0.011 0.000 0.212 184 D C 0.729 177.022 176.300 -0.012 0.000 0.965 184 D CA 0.933 54.924 54.000 -0.014 0.000 0.879 184 D CB -0.048 40.744 40.800 -0.013 0.000 0.921 184 D HN 0.201 nan 8.370 nan 0.000 0.510 185 N N -0.148 118.544 118.700 -0.014 0.000 2.238 185 N HA 0.108 4.854 4.740 0.011 0.000 0.235 185 N C 0.012 175.520 175.510 -0.003 0.000 1.209 185 N CA -0.016 53.028 53.050 -0.011 0.000 0.879 185 N CB 0.918 39.400 38.487 -0.010 0.000 1.136 185 N HN 0.317 nan 8.380 nan 0.000 0.517 186 M N -0.973 118.632 119.600 0.009 0.000 2.537 186 M HA 0.552 5.038 4.480 0.011 0.000 0.324 186 M C -0.563 175.764 176.300 0.046 0.000 1.187 186 M CA -0.636 54.691 55.300 0.044 0.000 0.993 186 M CB 1.523 34.171 32.600 0.079 0.000 1.666 186 M HN -0.257 nan 8.290 nan 0.000 0.461 187 I N 3.458 124.075 120.570 0.078 0.000 2.436 187 I HA 0.261 4.437 4.170 0.011 0.000 0.289 187 I C -0.601 175.611 176.117 0.157 0.000 1.083 187 I CA 0.016 61.355 61.300 0.065 0.000 1.372 187 I CB 0.044 38.049 38.000 0.008 0.000 1.408 187 I HN 0.614 nan 8.210 nan 0.000 0.516 188 L N 4.319 125.605 121.223 0.105 0.000 2.322 188 L HA 0.643 4.989 4.340 0.011 0.000 0.252 188 L C 0.980 177.907 176.870 0.095 0.000 1.055 188 L CA -0.796 54.108 54.840 0.107 0.000 0.849 188 L CB 1.762 43.858 42.059 0.061 0.000 1.446 188 L HN 0.723 nan 8.230 nan 0.000 0.416 189 G N 0.519 109.370 108.800 0.083 0.000 2.148 189 G HA2 -0.178 3.788 3.960 0.011 0.000 0.254 189 G HA3 -0.178 3.788 3.960 0.011 0.000 0.254 189 G C -0.275 174.677 174.900 0.088 0.000 0.981 189 G CA 0.298 45.440 45.100 0.070 0.000 0.670 189 G HN 0.762 nan 8.290 nan 0.000 0.528 190 V N -3.688 116.306 119.914 0.133 0.000 3.074 190 V HA 0.854 4.980 4.120 0.011 0.000 0.314 190 V C 0.489 176.687 176.094 0.172 0.000 1.117 190 V CA -1.452 60.940 62.300 0.153 0.000 1.014 190 V CB 1.762 33.704 31.823 0.199 0.000 1.057 190 V HN 0.440 nan 8.190 nan 0.000 0.438 191 R N 0.978 121.566 120.500 0.145 0.000 2.438 191 R HA 0.681 5.027 4.340 0.011 0.000 0.287 191 R C -0.568 175.821 176.300 0.148 0.000 1.077 191 R CA 0.107 56.277 56.100 0.118 0.000 1.034 191 R CB 1.291 31.637 30.300 0.078 0.000 0.993 191 R HN 1.116 nan 8.270 nan 0.000 0.459 192 V N 0.049 120.000 119.914 0.061 0.000 3.130 192 V HA 0.596 4.723 4.120 0.011 0.000 0.310 192 V C -1.266 174.771 176.094 -0.096 0.000 1.158 192 V CA -1.099 61.180 62.300 -0.035 0.000 1.029 192 V CB 1.989 33.725 31.823 -0.145 0.000 1.057 192 V HN 0.782 nan 8.190 nan 0.000 0.436 193 K N 2.268 122.578 120.400 -0.150 0.000 2.292 193 K HA 0.647 4.973 4.320 0.011 0.000 0.257 193 K C -1.521 174.904 176.600 -0.293 0.000 0.940 193 K CA -0.825 55.343 56.287 -0.199 0.000 0.811 193 K CB 1.696 34.128 32.500 -0.114 0.000 1.120 193 K HN 0.726 nan 8.250 nan 0.000 0.428 194 I N 6.232 126.483 120.570 -0.532 0.000 2.312 194 I HA 0.272 4.449 4.170 0.011 0.000 0.290 194 I C -0.264 175.640 176.117 -0.355 0.000 1.008 194 I CA -0.673 60.310 61.300 -0.529 0.000 1.226 194 I CB 0.990 38.389 38.000 -1.001 0.000 1.371 194 I HN 0.564 nan 8.210 nan 0.000 0.468 195 L N 6.054 127.183 121.223 -0.156 0.000 2.296 195 L HA 0.783 5.130 4.340 0.011 0.000 0.286 195 L C 0.730 177.583 176.870 -0.028 0.000 1.023 195 L CA -0.073 54.721 54.840 -0.077 0.000 0.812 195 L CB 1.746 43.778 42.059 -0.047 0.000 1.223 195 L HN 0.835 nan 8.230 nan 0.000 0.421 196 G N 1.802 110.600 108.800 -0.004 0.000 3.331 196 G HA2 -0.045 3.922 3.960 0.011 0.000 0.153 196 G HA3 -0.045 3.922 3.960 0.011 0.000 0.153 196 G C -1.065 173.850 174.900 0.025 0.000 1.216 196 G CA -0.309 44.800 45.100 0.015 0.000 1.426 196 G HN 0.472 nan 8.290 nan 0.000 0.705 197 D N 1.252 121.680 120.400 0.047 0.000 2.608 197 D HA 0.486 5.133 4.640 0.011 0.000 0.224 197 D C 0.994 177.329 176.300 0.057 0.000 1.123 197 D CA 1.868 55.893 54.000 0.042 0.000 1.030 197 D CB -0.498 40.328 40.800 0.044 0.000 1.093 197 D HN 1.174 nan 8.370 nan 0.000 0.497 198 G N 1.404 110.229 108.800 0.043 0.000 2.513 198 G HA2 0.024 3.990 3.960 0.011 0.000 0.227 198 G HA3 0.024 3.990 3.960 0.011 0.000 0.227 198 G C -0.391 174.538 174.900 0.049 0.000 1.176 198 G CA -0.182 44.947 45.100 0.048 0.000 0.967 198 G HN 1.394 nan 8.290 nan 0.000 0.587 199 S N -1.128 114.620 115.700 0.080 0.000 2.597 199 S HA 0.817 5.293 4.470 0.011 0.000 0.274 199 S C -0.926 173.757 174.600 0.139 0.000 1.132 199 S CA 0.189 58.411 58.200 0.035 0.000 0.835 199 S CB 1.567 64.750 63.200 -0.029 0.000 1.092 199 S HN 2.397 nan 8.310 nan 0.000 0.457 200 F N -0.729 119.221 119.950 0.001 0.000 2.662 200 F HA 0.935 5.469 4.527 0.012 0.000 0.312 200 F C -0.919 174.879 175.800 -0.004 0.000 1.113 200 F CA -0.904 57.094 58.000 -0.002 0.000 0.951 200 F CB 1.114 40.111 39.000 -0.007 0.000 1.344 200 F HN 0.716 nan 8.300 nan 0.000 0.462 201 E N 0.240 120.556 120.200 0.194 0.000 2.299 201 E HA 0.788 5.144 4.350 0.011 0.000 0.265 201 E C -0.557 176.150 176.600 0.179 0.000 0.911 201 E CA -1.294 55.156 56.400 0.083 0.000 0.789 201 E CB 2.520 32.249 29.700 0.048 0.000 1.246 201 E HN 1.127 nan 8.360 nan 0.000 0.427 202 G N 0.744 109.610 108.800 0.111 0.000 2.342 202 G HA2 0.255 4.221 3.960 0.011 0.000 0.297 202 G HA3 0.255 4.221 3.960 0.011 0.000 0.297 202 G C -1.614 173.332 174.900 0.076 0.000 1.313 202 G CA -0.865 44.302 45.100 0.111 0.000 0.830 202 G HN 0.280 nan 8.290 nan 0.000 0.506 203 I N 1.531 122.141 120.570 0.067 0.000 2.342 203 I HA 0.484 4.661 4.170 0.011 0.000 0.291 203 I C 1.085 177.231 176.117 0.049 0.000 1.010 203 I CA -0.599 60.738 61.300 0.061 0.000 1.308 203 I CB 0.960 38.990 38.000 0.050 0.000 1.400 203 I HN 0.705 nan 8.210 nan 0.000 0.488 204 A N 6.945 129.798 122.820 0.056 0.000 2.410 204 A HA 0.213 4.539 4.320 0.011 0.000 0.292 204 A C 1.122 178.721 177.584 0.025 0.000 1.232 204 A CA -0.273 51.777 52.037 0.022 0.000 0.893 204 A CB -0.047 18.985 19.000 0.053 0.000 1.131 204 A HN 0.729 nan 8.150 nan 0.000 0.530 205 E N 1.141 121.340 120.200 -0.001 0.000 2.086 205 E HA 0.047 4.404 4.350 0.011 0.000 0.190 205 E C 0.078 176.676 176.600 -0.003 0.000 0.975 205 E CA 1.033 57.436 56.400 0.004 0.000 0.813 205 E CB 0.203 29.902 29.700 -0.001 0.000 0.768 205 E HN 0.864 nan 8.360 nan 0.000 0.457 206 D N -1.429 118.954 120.400 -0.027 0.000 2.827 206 D HA 0.179 4.825 4.640 0.011 0.000 0.336 206 D C -1.545 174.723 176.300 -0.054 0.000 1.374 206 D CA -0.575 53.410 54.000 -0.024 0.000 0.794 206 D CB 0.462 41.257 40.800 -0.008 0.000 1.364 206 D HN -0.035 nan 8.370 nan 0.000 0.464 207 I N -0.775 119.779 120.570 -0.026 0.000 2.603 207 I HA 0.702 4.878 4.170 0.011 0.000 0.300 207 I C -0.256 175.886 176.117 0.041 0.000 1.017 207 I CA -0.849 60.449 61.300 -0.002 0.000 1.098 207 I CB 1.751 39.776 38.000 0.041 0.000 1.279 207 I HN 0.312 nan 8.210 nan 0.000 0.437 208 D N 3.058 123.514 120.400 0.094 0.000 2.507 208 D HA 0.064 4.711 4.640 0.011 0.000 0.280 208 D C 0.660 177.058 176.300 0.163 0.000 1.219 208 D CA -0.255 53.821 54.000 0.125 0.000 1.085 208 D CB 0.215 41.106 40.800 0.152 0.000 1.134 208 D HN 0.719 nan 8.370 nan 0.000 0.583 209 D N -1.161 119.349 120.400 0.185 0.000 2.378 209 D HA -0.143 4.504 4.640 0.011 0.000 0.222 209 D C 0.947 177.256 176.300 0.014 0.000 0.980 209 D CA 0.485 54.538 54.000 0.088 0.000 0.907 209 D CB -0.419 40.405 40.800 0.041 0.000 0.899 209 D HN 0.290 nan 8.370 nan 0.000 0.527 210 F N -0.105 119.925 119.950 0.133 0.000 2.678 210 F HA 0.360 4.894 4.527 0.010 0.000 0.305 210 F C 2.016 177.986 175.800 0.283 0.000 1.090 210 F CA 0.240 58.347 58.000 0.179 0.000 1.272 210 F CB 0.903 39.993 39.000 0.150 0.000 1.060 210 F HN 0.160 nan 8.300 nan 0.000 0.576 211 G N 0.929 109.994 108.800 0.442 0.000 2.157 211 G HA2 -0.284 3.683 3.960 0.011 0.000 0.248 211 G HA3 -0.284 3.683 3.960 0.011 0.000 0.248 211 G C 0.443 175.751 174.900 0.679 0.000 0.979 211 G CA -0.499 44.956 45.100 0.591 0.000 0.650 211 G HN 0.288 nan 8.290 nan 0.000 0.529 212 R N -0.448 120.322 120.500 0.450 0.000 2.543 212 R HA 0.463 4.809 4.340 0.011 0.000 0.277 212 R C 0.243 176.548 176.300 0.008 0.000 1.074 212 R CA -0.644 55.643 56.100 0.311 0.000 1.076 212 R CB 0.883 31.297 30.300 0.189 0.000 0.993 212 R HN 0.203 nan 8.270 nan 0.000 0.459 213 L N 4.461 125.408 121.223 -0.460 0.000 2.319 213 L HA 0.192 4.538 4.340 0.011 0.000 0.280 213 L C -0.536 176.130 176.870 -0.340 0.000 1.099 213 L CA 0.142 54.527 54.840 -0.759 0.000 0.828 213 L CB 0.622 41.712 42.059 -1.614 0.000 1.150 213 L HN 0.427 nan 8.230 nan 0.000 0.442 214 I N 6.818 127.268 120.570 -0.200 0.000 2.312 214 I HA 0.273 4.449 4.170 0.011 0.000 0.291 214 I C -0.095 175.980 176.117 -0.069 0.000 1.031 214 I CA -0.313 60.930 61.300 -0.094 0.000 1.293 214 I CB 0.797 38.767 38.000 -0.049 0.000 1.403 214 I HN 0.387 nan 8.210 nan 0.000 0.484 215 I N 6.492 127.049 120.570 -0.022 0.000 2.433 215 I HA 0.374 4.550 4.170 0.011 0.000 0.292 215 I C 0.346 176.483 176.117 0.033 0.000 1.001 215 I CA -0.690 60.634 61.300 0.040 0.000 1.119 215 I CB 1.795 39.910 38.000 0.192 0.000 1.289 215 I HN 0.529 nan 8.210 nan 0.000 0.438 216 R N 5.921 126.441 120.500 0.034 0.000 2.215 216 R HA 0.528 4.875 4.340 0.011 0.000 0.336 216 R C -1.170 175.153 176.300 0.039 0.000 0.996 216 R CA -0.684 55.427 56.100 0.020 0.000 0.847 216 R CB 0.826 31.135 30.300 0.015 0.000 1.127 216 R HN 0.379 nan 8.270 nan 0.000 0.465 217 L N 3.230 124.468 121.223 0.025 0.000 2.453 217 L HA 0.093 4.439 4.340 0.011 0.000 0.261 217 L C 1.310 178.196 176.870 0.026 0.000 1.179 217 L CA 0.307 55.172 54.840 0.041 0.000 0.813 217 L CB 0.852 42.915 42.059 0.007 0.000 1.110 217 L HN 0.642 nan 8.230 nan 0.000 0.466 218 D N -0.351 120.068 120.400 0.033 0.000 2.221 218 D HA -0.162 4.484 4.640 0.011 0.000 0.204 218 D C 1.960 178.267 176.300 0.012 0.000 0.982 218 D CA 1.612 55.626 54.000 0.023 0.000 0.857 218 D CB 0.050 40.866 40.800 0.027 0.000 0.934 218 D HN 0.693 nan 8.370 nan 0.000 0.475 219 S N -1.052 114.651 115.700 0.005 0.000 2.515 219 S HA 0.111 4.587 4.470 0.011 0.000 0.231 219 S C 1.821 176.416 174.600 -0.009 0.000 0.987 219 S CA 1.146 59.344 58.200 -0.004 0.000 0.936 219 S CB 0.256 63.449 63.200 -0.012 0.000 0.766 219 S HN 0.351 nan 8.310 nan 0.000 0.528 220 G N 0.798 109.593 108.800 -0.008 0.000 2.232 220 G HA2 -0.273 3.693 3.960 0.011 0.000 0.226 220 G HA3 -0.273 3.693 3.960 0.011 0.000 0.226 220 G C -0.119 174.767 174.900 -0.023 0.000 0.996 220 G CA 0.103 45.197 45.100 -0.011 0.000 0.626 220 G HN 0.746 nan 8.290 nan 0.000 0.509 221 E N 0.691 120.869 120.200 -0.036 0.000 2.442 221 E HA 0.376 4.732 4.350 0.011 0.000 0.262 221 E C -0.155 176.405 176.600 -0.067 0.000 1.004 221 E CA -0.064 56.300 56.400 -0.060 0.000 0.928 221 E CB 0.672 30.320 29.700 -0.087 0.000 0.937 221 E HN 0.191 nan 8.360 nan 0.000 0.446 222 V N 5.243 125.114 119.914 -0.072 0.000 2.417 222 V HA 0.330 4.456 4.120 0.011 0.000 0.291 222 V C -0.165 175.866 176.094 -0.105 0.000 1.024 222 V CA -0.557 61.703 62.300 -0.068 0.000 0.861 222 V CB 1.559 33.357 31.823 -0.043 0.000 0.985 222 V HN 0.641 nan 8.190 nan 0.000 0.436 223 K N 3.780 124.107 120.400 -0.122 0.000 2.318 223 K HA 0.652 4.978 4.320 0.011 0.000 0.249 223 K C -1.040 175.519 176.600 -0.068 0.000 0.942 223 K CA -0.964 55.228 56.287 -0.159 0.000 0.808 223 K CB 2.648 34.916 32.500 -0.386 0.000 1.189 223 K HN 0.514 nan 8.250 nan 0.000 0.428 224 K N 1.737 122.107 120.400 -0.050 0.000 2.358 224 K HA 0.343 4.669 4.320 0.011 0.000 0.260 224 K C -0.840 175.770 176.600 0.017 0.000 0.956 224 K CA -0.763 55.509 56.287 -0.025 0.000 0.834 224 K CB 1.864 34.351 32.500 -0.022 0.000 1.102 224 K HN 0.195 nan 8.250 nan 0.000 0.431 225 V N 4.965 124.872 119.914 -0.011 0.000 2.407 225 V HA 0.359 4.485 4.120 0.011 0.000 0.278 225 V C 0.143 176.377 176.094 0.233 0.000 1.037 225 V CA -0.734 61.606 62.300 0.067 0.000 0.900 225 V CB 0.942 32.714 31.823 -0.086 0.000 0.983 225 V HN 0.655 nan 8.190 nan 0.000 0.459 226 I N 4.667 125.428 120.570 0.319 0.000 2.359 226 I HA 0.339 4.516 4.170 0.011 0.000 0.294 226 I C -0.480 175.919 176.117 0.470 0.000 0.987 226 I CA -0.665 60.866 61.300 0.386 0.000 1.225 226 I CB 1.283 39.404 38.000 0.202 0.000 1.366 226 I HN 0.570 nan 8.210 nan 0.000 0.466 227 Y N 4.687 125.191 120.300 0.340 0.000 2.326 227 Y HA 0.537 5.094 4.550 0.012 0.000 0.333 227 Y C 0.969 176.878 175.900 0.016 0.000 1.240 227 Y CA 0.824 58.969 58.100 0.075 0.000 1.365 227 Y CB 1.306 39.556 38.460 -0.349 0.000 1.289 227 Y HN 0.734 nan 8.280 nan 0.000 0.548 228 G N 2.862 111.200 108.800 -0.770 0.000 3.876 228 G HA2 -0.168 3.798 3.960 0.011 0.000 0.203 228 G HA3 -0.168 3.798 3.960 0.011 0.000 0.203 228 G C 0.089 174.739 174.900 -0.415 0.000 1.162 228 G CA 0.186 44.988 45.100 -0.498 0.000 0.903 228 G HN 0.550 nan 8.290 nan 0.000 0.390 229 D N 0.869 121.101 120.400 -0.281 0.000 2.740 229 D HA 0.423 5.070 4.640 0.011 0.000 0.301 229 D C 0.083 176.315 176.300 -0.113 0.000 1.408 229 D CA 0.647 54.545 54.000 -0.170 0.000 0.808 229 D CB 1.399 42.147 40.800 -0.086 0.000 1.128 229 D HN 0.778 nan 8.370 nan 0.000 0.465 230 V N -1.750 118.074 119.914 -0.150 0.000 3.159 230 V HA 0.844 4.971 4.120 0.011 0.000 0.308 230 V C -0.576 175.547 176.094 0.048 0.000 1.190 230 V CA -0.825 61.470 62.300 -0.009 0.000 1.037 230 V CB 1.926 33.813 31.823 0.107 0.000 1.060 230 V HN 0.050 nan 8.190 nan 0.000 0.437 231 S N 2.277 118.026 115.700 0.081 0.000 2.548 231 S HA 0.829 5.305 4.470 0.011 0.000 0.286 231 S C -1.015 173.632 174.600 0.079 0.000 1.098 231 S CA -0.707 57.563 58.200 0.117 0.000 0.930 231 S CB 1.809 65.041 63.200 0.053 0.000 1.070 231 S HN 1.471 nan 8.310 nan 0.000 0.480 232 L N 1.873 123.146 121.223 0.083 0.000 2.325 232 L HA 0.788 5.134 4.340 0.011 0.000 0.278 232 L C -0.514 176.280 176.870 -0.127 0.000 1.023 232 L CA -0.751 54.070 54.840 -0.031 0.000 0.811 232 L CB 1.565 43.637 42.059 0.021 0.000 1.249 232 L HN 0.943 nan 8.230 nan 0.000 0.431 233 R N 3.204 123.589 120.500 -0.192 0.000 2.574 233 R HA 0.476 4.822 4.340 0.011 0.000 0.288 233 R C -1.582 174.614 176.300 -0.174 0.000 1.004 233 R CA -0.471 55.546 56.100 -0.139 0.000 0.895 233 R CB 1.274 31.544 30.300 -0.049 0.000 1.191 233 R HN 0.450 nan 8.270 nan 0.000 0.444 234 F N 4.021 124.017 119.950 0.076 0.000 2.399 234 F HA 0.321 4.857 4.527 0.014 0.000 0.342 234 F C 0.517 176.324 175.800 0.010 0.000 1.106 234 F CA -0.100 57.943 58.000 0.071 0.000 1.196 234 F CB 0.663 39.751 39.000 0.147 0.000 1.163 234 F HN 0.220 nan 8.300 nan 0.000 0.547 235 L N 0.000 121.339 121.223 0.193 0.000 2.949 235 L HA 0.000 4.346 4.340 0.011 0.000 0.249 235 L CA 0.000 54.888 54.840 0.081 0.000 0.813 235 L CB 0.000 42.092 42.059 0.055 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502