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 2egu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MARTVNSITE LIGDTPAVKL NRIVDEDSAD VYLKLEFMNP GSSVKDRIAL DATA SEQUENCE AMIEAAEKAG KLKPGDTIVE PTSGNTGIGL AMVAAAKGYK AVLVMPDTMS DATA SEQUENCE LERRNLLRAY GAELVLTPGA QGMRGAIAKA EELVREHGYF MPXXXXXXXX DATA SEQUENCE XXXXXXTTGK EIVEQMGDQL DAFVAGVGTG GTITGAGKVL REAYPNIKIY DATA SEQUENCE AVEPADXXXX XXXXXXXXXX XXXXXXXXXD ILDTSIYDGV ITVTTEEAFA DATA SEQUENCE AARRAAREEG ILGGISSGAA IHAALKVAKE LGKGKKVLAI IPSNGERYLS DATA SEQUENCE TPLYQFED 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 2.243 125.069 122.820 0.010 0.000 2.366 2 A HA 0.632 4.893 4.320 -0.098 0.000 0.272 2 A C 0.087 177.676 177.584 0.010 0.000 1.135 2 A CA -0.026 52.017 52.037 0.011 0.000 0.804 2 A CB 0.429 19.435 19.000 0.010 0.000 1.064 2 A HN 0.386 nan 8.150 nan 0.000 0.499 3 R N 1.435 121.942 120.500 0.011 0.000 2.664 3 R HA 0.609 4.890 4.340 -0.098 0.000 0.286 3 R C -1.168 175.138 176.300 0.010 0.000 0.967 3 R CA -0.279 55.827 56.100 0.010 0.000 0.933 3 R CB 1.586 31.892 30.300 0.011 0.000 1.146 3 R HN 0.653 nan 8.270 nan 0.000 0.468 4 T N 3.412 117.971 114.554 0.008 0.000 2.812 4 T HA 0.445 4.736 4.350 -0.098 0.000 0.282 4 T C -0.710 173.995 174.700 0.007 0.000 0.990 4 T CA -0.615 61.490 62.100 0.008 0.000 0.960 4 T CB 1.392 70.264 68.868 0.006 0.000 0.948 4 T HN 0.472 nan 8.240 nan 0.000 0.438 5 V N 1.330 121.249 119.914 0.008 0.000 3.141 5 V HA 0.657 4.718 4.120 -0.098 0.000 0.312 5 V C 0.119 176.216 176.094 0.006 0.000 1.157 5 V CA -0.968 61.336 62.300 0.008 0.000 1.041 5 V CB 2.234 34.063 31.823 0.010 0.000 1.071 5 V HN 0.622 nan 8.190 nan 0.000 0.441 6 N N 0.505 119.207 118.700 0.005 0.000 2.405 6 N HA 0.171 4.852 4.740 -0.098 0.000 0.175 6 N C 0.446 175.957 175.510 0.003 0.000 1.051 6 N CA 0.987 54.038 53.050 0.002 0.000 0.899 6 N CB 0.925 39.411 38.487 -0.000 0.000 1.000 6 N HN 0.784 nan 8.380 nan 0.000 0.451 7 S N -0.534 115.169 115.700 0.006 0.000 2.546 7 S HA 0.384 4.795 4.470 -0.098 0.000 0.274 7 S C 0.625 175.233 174.600 0.013 0.000 1.121 7 S CA -0.699 57.505 58.200 0.007 0.000 0.887 7 S CB 1.275 64.477 63.200 0.003 0.000 1.094 7 S HN 0.086 nan 8.310 nan 0.000 0.474 8 I N 3.274 123.855 120.570 0.018 0.000 2.567 8 I HA -0.110 4.001 4.170 -0.098 0.000 0.257 8 I C 2.241 178.370 176.117 0.020 0.000 1.184 8 I CA 2.079 63.394 61.300 0.025 0.000 1.451 8 I CB -0.151 37.872 38.000 0.037 0.000 1.089 8 I HN 0.939 nan 8.210 nan 0.000 0.441 9 T N -2.598 111.965 114.554 0.015 0.000 2.962 9 T HA -0.153 4.138 4.350 -0.098 0.000 0.270 9 T C 1.498 176.208 174.700 0.015 0.000 1.088 9 T CA 1.161 63.269 62.100 0.014 0.000 1.127 9 T CB -0.450 68.427 68.868 0.015 0.000 0.883 9 T HN 0.486 nan 8.240 nan 0.000 0.493 10 E N 0.849 121.058 120.200 0.015 0.000 2.409 10 E HA 0.090 4.381 4.350 -0.098 0.000 0.198 10 E C 1.738 178.347 176.600 0.015 0.000 1.024 10 E CA 0.460 56.868 56.400 0.014 0.000 0.861 10 E CB -0.250 29.457 29.700 0.011 0.000 0.788 10 E HN 0.555 nan 8.360 nan 0.000 0.521 11 L N 0.752 121.986 121.223 0.018 0.000 2.509 11 L HA 0.124 4.405 4.340 -0.098 0.000 0.222 11 L C 0.898 177.781 176.870 0.022 0.000 1.123 11 L CA -0.089 54.764 54.840 0.021 0.000 0.856 11 L CB 0.035 42.110 42.059 0.027 0.000 0.985 11 L HN 0.061 nan 8.230 nan 0.000 0.456 12 I N 1.054 121.636 120.570 0.020 0.000 2.533 12 I HA 0.259 4.370 4.170 -0.098 0.000 0.284 12 I C 0.989 177.116 176.117 0.018 0.000 1.109 12 I CA 0.470 61.782 61.300 0.021 0.000 1.412 12 I CB -0.001 38.010 38.000 0.019 0.000 1.396 12 I HN 0.237 nan 8.210 nan 0.000 0.543 13 G N 4.774 113.584 108.800 0.017 0.000 2.566 13 G HA2 -0.156 3.745 3.960 -0.098 0.000 0.599 13 G HA3 -0.156 3.745 3.960 -0.098 0.000 0.599 13 G C -0.375 174.530 174.900 0.008 0.000 1.292 13 G CA -0.609 44.498 45.100 0.012 0.000 0.922 13 G HN 0.696 nan 8.290 nan 0.000 0.514 14 D N -0.283 120.119 120.400 0.003 0.000 2.689 14 D HA -0.162 4.419 4.640 -0.098 0.000 0.237 14 D C 1.150 177.448 176.300 -0.003 0.000 1.148 14 D CA 2.110 56.110 54.000 -0.000 0.000 0.656 14 D CB -1.673 39.129 40.800 0.002 0.000 1.050 14 D HN 1.503 nan 8.370 nan 0.000 0.426 15 T N -1.378 113.171 114.554 -0.009 0.000 2.907 15 T HA 0.495 4.786 4.350 -0.098 0.000 0.298 15 T C -1.902 172.783 174.700 -0.025 0.000 1.017 15 T CA -1.322 60.762 62.100 -0.026 0.000 1.118 15 T CB 2.182 71.024 68.868 -0.043 0.000 0.948 15 T HN -0.045 nan 8.240 nan 0.000 0.531 16 P HA 0.435 nan 4.420 nan 0.000 0.276 16 P C -1.137 176.157 177.300 -0.010 0.000 1.244 16 P CA -0.631 62.460 63.100 -0.015 0.000 0.801 16 P CB 0.751 32.445 31.700 -0.009 0.000 1.006 17 A N 1.963 124.801 122.820 0.030 0.000 2.331 17 A HA 0.566 4.827 4.320 -0.098 0.000 0.320 17 A C -0.687 176.978 177.584 0.135 0.000 1.138 17 A CA -0.678 51.408 52.037 0.082 0.000 0.790 17 A CB 0.934 19.986 19.000 0.087 0.000 1.206 17 A HN 0.309 nan 8.150 nan 0.000 0.470 18 V N 2.998 122.988 119.914 0.127 0.000 2.417 18 V HA 0.331 4.392 4.120 -0.098 0.000 0.291 18 V C 0.336 176.466 176.094 0.060 0.000 1.024 18 V CA -0.753 61.606 62.300 0.099 0.000 0.861 18 V CB 1.588 33.441 31.823 0.051 0.000 0.985 18 V HN 0.940 nan 8.190 nan 0.000 0.436 19 K N 4.831 125.215 120.400 -0.027 0.000 2.322 19 K HA 0.443 4.704 4.320 -0.098 0.000 0.283 19 K C -0.626 175.844 176.600 -0.217 0.000 1.042 19 K CA -0.459 55.601 56.287 -0.378 0.000 0.958 19 K CB 0.559 32.791 32.500 -0.447 0.000 0.984 19 K HN 0.588 nan 8.250 nan 0.000 0.473 20 L N 4.390 125.472 121.223 -0.234 0.000 2.397 20 L HA 0.127 4.408 4.340 -0.098 0.000 0.271 20 L C 0.903 177.705 176.870 -0.114 0.000 1.148 20 L CA -0.370 54.398 54.840 -0.120 0.000 0.825 20 L CB 0.734 42.740 42.059 -0.087 0.000 1.117 20 L HN 0.804 nan 8.230 nan 0.000 0.456 21 N N 1.277 119.939 118.700 -0.064 0.000 2.168 21 N HA 0.130 4.811 4.740 -0.098 0.000 0.216 21 N C 1.042 176.534 175.510 -0.030 0.000 1.259 21 N CA 0.111 53.131 53.050 -0.050 0.000 0.902 21 N CB 1.090 39.555 38.487 -0.036 0.000 1.079 21 N HN 0.563 nan 8.380 nan 0.000 0.507 22 R N 0.410 120.898 120.500 -0.020 0.000 2.383 22 R HA 0.331 4.612 4.340 -0.098 0.000 0.205 22 R C 1.854 178.151 176.300 -0.005 0.000 0.875 22 R CA 0.141 56.236 56.100 -0.009 0.000 1.039 22 R CB 0.427 30.727 30.300 0.001 0.000 1.267 22 R HN 0.099 nan 8.270 nan 0.000 0.635 23 I N -1.041 119.526 120.570 -0.004 0.000 3.684 23 I HA 0.188 4.299 4.170 -0.098 0.000 0.304 23 I C -0.175 175.937 176.117 -0.008 0.000 1.278 23 I CA 0.071 61.373 61.300 0.003 0.000 1.272 23 I CB 0.476 38.486 38.000 0.015 0.000 1.029 23 I HN -0.286 nan 8.210 nan 0.000 0.458 24 V N 3.014 122.915 119.914 -0.021 0.000 2.394 24 V HA 0.280 4.341 4.120 -0.098 0.000 0.282 24 V C -0.072 176.008 176.094 -0.023 0.000 1.031 24 V CA -0.711 61.572 62.300 -0.028 0.000 0.881 24 V CB 1.185 32.981 31.823 -0.045 0.000 0.982 24 V HN 0.184 nan 8.190 nan 0.000 0.451 25 D N 2.985 123.372 120.400 -0.021 0.000 2.378 25 D HA -0.016 4.565 4.640 -0.098 0.000 0.238 25 D C 1.182 177.472 176.300 -0.017 0.000 1.180 25 D CA -0.066 53.924 54.000 -0.016 0.000 0.895 25 D CB 1.126 41.916 40.800 -0.016 0.000 1.192 25 D HN 0.700 nan 8.370 nan 0.000 0.438 26 E N 0.723 120.916 120.200 -0.012 0.000 2.209 26 E HA -0.211 4.080 4.350 -0.098 0.000 0.196 26 E C 0.309 176.904 176.600 -0.009 0.000 0.993 26 E CA 1.069 57.463 56.400 -0.010 0.000 0.819 26 E CB 0.253 29.949 29.700 -0.007 0.000 0.745 26 E HN 0.311 nan 8.360 nan 0.000 0.477 27 D N 0.100 120.494 120.400 -0.010 0.000 2.249 27 D HA 0.021 4.602 4.640 -0.098 0.000 0.205 27 D C 0.603 176.898 176.300 -0.010 0.000 0.962 27 D CA 0.232 54.227 54.000 -0.008 0.000 0.860 27 D CB 0.127 40.921 40.800 -0.009 0.000 0.955 27 D HN -0.028 nan 8.370 nan 0.000 0.505 28 S N 0.417 116.108 115.700 -0.015 0.000 2.608 28 S HA 0.459 4.870 4.470 -0.098 0.000 0.261 28 S C 0.505 175.099 174.600 -0.009 0.000 1.314 28 S CA -0.668 57.523 58.200 -0.016 0.000 0.992 28 S CB 1.221 64.405 63.200 -0.026 0.000 0.935 28 S HN 0.246 nan 8.310 nan 0.000 0.564 29 A N 1.027 123.846 122.820 -0.002 0.000 2.327 29 A HA 0.325 4.586 4.320 -0.098 0.000 0.255 29 A C -0.054 177.533 177.584 0.005 0.000 1.099 29 A CA -0.485 51.561 52.037 0.015 0.000 0.801 29 A CB -0.069 18.949 19.000 0.029 0.000 1.062 29 A HN 0.735 nan 8.150 nan 0.000 0.496 30 D N -0.225 120.190 120.400 0.025 0.000 2.345 30 D HA 0.420 5.001 4.640 -0.098 0.000 0.247 30 D C -0.575 175.712 176.300 -0.023 0.000 1.108 30 D CA 0.293 54.273 54.000 -0.033 0.000 0.894 30 D CB 1.328 42.133 40.800 0.009 0.000 1.203 30 D HN 0.120 nan 8.370 nan 0.000 0.430 31 V N 2.693 122.510 119.914 -0.160 0.000 2.495 31 V HA 0.302 4.363 4.120 -0.098 0.000 0.298 31 V C -0.913 175.046 176.094 -0.225 0.000 1.031 31 V CA -0.747 61.508 62.300 -0.074 0.000 0.871 31 V CB 1.018 32.812 31.823 -0.049 0.000 0.988 31 V HN 0.371 nan 8.190 nan 0.000 0.432 32 Y N 4.285 124.597 120.300 0.019 0.000 2.409 32 Y HA 0.673 5.163 4.550 -0.100 0.000 0.343 32 Y C -0.120 175.797 175.900 0.029 0.000 0.973 32 Y CA -0.861 57.252 58.100 0.022 0.000 1.064 32 Y CB 1.867 40.340 38.460 0.022 0.000 1.207 32 Y HN 0.397 nan 8.280 nan 0.000 0.452 33 L N 3.773 125.086 121.223 0.151 0.000 2.298 33 L HA 0.465 4.746 4.340 -0.098 0.000 0.284 33 L C -0.288 176.624 176.870 0.070 0.000 1.013 33 L CA -0.858 54.039 54.840 0.095 0.000 0.824 33 L CB 1.609 43.705 42.059 0.061 0.000 1.221 33 L HN 0.513 nan 8.230 nan 0.000 0.418 34 K N 4.732 125.171 120.400 0.065 0.000 2.284 34 K HA 0.364 4.625 4.320 -0.098 0.000 0.287 34 K C -0.547 176.010 176.600 -0.072 0.000 1.081 34 K CA -0.474 55.826 56.287 0.021 0.000 0.910 34 K CB 0.518 33.061 32.500 0.072 0.000 1.088 34 K HN 0.573 nan 8.250 nan 0.000 0.478 35 L N 5.530 126.635 121.223 -0.196 0.000 2.375 35 L HA 0.115 4.396 4.340 -0.098 0.000 0.276 35 L C 0.986 177.584 176.870 -0.453 0.000 1.162 35 L CA -0.421 54.115 54.840 -0.507 0.000 0.991 35 L CB 0.438 42.009 42.059 -0.813 0.000 1.315 35 L HN 0.641 nan 8.230 nan 0.000 0.431 36 E N 2.150 122.205 120.200 -0.242 0.000 2.409 36 E HA -0.152 4.139 4.350 -0.098 0.000 0.198 36 E C 1.575 178.173 176.600 -0.003 0.000 1.024 36 E CA 0.848 57.201 56.400 -0.079 0.000 0.861 36 E CB 0.033 29.746 29.700 0.021 0.000 0.788 36 E HN 0.726 nan 8.360 nan 0.000 0.521 37 F N -1.577 118.416 119.950 0.072 0.000 2.802 37 F HA 0.136 4.604 4.527 -0.099 0.000 0.300 37 F C 1.565 177.398 175.800 0.055 0.000 1.168 37 F CA 0.141 58.181 58.000 0.068 0.000 1.433 37 F CB -0.325 38.722 39.000 0.079 0.000 1.115 37 F HN -0.134 nan 8.300 nan 0.000 0.582 38 M N 0.302 119.926 119.600 0.039 0.000 2.595 38 M HA 0.051 4.472 4.480 -0.098 0.000 0.248 38 M C 0.244 176.593 176.300 0.082 0.000 1.119 38 M CA 0.233 55.584 55.300 0.085 0.000 1.079 38 M CB -1.237 31.339 32.600 -0.040 0.000 1.472 38 M HN 0.116 nan 8.290 nan 0.000 0.501 39 N N 1.790 120.538 118.700 0.079 0.000 2.415 39 N HA 0.060 4.741 4.740 -0.098 0.000 0.248 39 N C -1.529 174.032 175.510 0.084 0.000 1.271 39 N CA -0.849 52.241 53.050 0.067 0.000 0.913 39 N CB 0.519 39.042 38.487 0.061 0.000 1.129 39 N HN 0.049 nan 8.380 nan 0.000 0.444 40 P HA -0.101 nan 4.420 nan 0.000 0.219 40 P C 0.797 178.146 177.300 0.081 0.000 1.146 40 P CA 1.281 64.423 63.100 0.070 0.000 0.808 40 P CB 0.152 31.884 31.700 0.053 0.000 0.779 41 G N -1.386 107.453 108.800 0.066 0.000 3.042 41 G HA2 0.093 3.994 3.960 -0.098 0.000 0.212 41 G HA3 0.093 3.994 3.960 -0.098 0.000 0.212 41 G C 0.444 175.397 174.900 0.088 0.000 1.166 41 G CA 0.195 45.333 45.100 0.065 0.000 0.767 41 G HN 0.103 nan 8.290 nan 0.000 0.546 42 S N -1.155 114.614 115.700 0.114 0.000 3.561 42 S HA -0.178 4.233 4.470 -0.098 0.000 0.318 42 S C 0.475 175.189 174.600 0.190 0.000 1.181 42 S CA 0.928 59.227 58.200 0.164 0.000 0.916 42 S CB -1.976 61.300 63.200 0.126 0.000 0.966 42 S HN 1.731 nan 8.310 nan 0.000 0.550 43 S N -1.716 114.073 115.700 0.149 0.000 2.567 43 S HA 0.628 5.039 4.470 -0.098 0.000 0.270 43 S C 0.440 175.103 174.600 0.105 0.000 1.152 43 S CA -0.153 58.137 58.200 0.150 0.000 0.835 43 S CB 1.380 64.661 63.200 0.135 0.000 1.115 43 S HN 0.671 nan 8.310 nan 0.000 0.459 44 V N 1.938 121.912 119.914 0.101 0.000 2.720 44 V HA -0.062 3.999 4.120 -0.098 0.000 0.256 44 V C 1.832 177.963 176.094 0.062 0.000 1.082 44 V CA 1.770 64.115 62.300 0.074 0.000 1.101 44 V CB -0.816 31.053 31.823 0.077 0.000 0.693 44 V HN 0.831 nan 8.190 nan 0.000 0.479 45 K N 0.040 120.479 120.400 0.065 0.000 2.515 45 K HA -0.101 4.160 4.320 -0.098 0.000 0.196 45 K C 1.542 178.162 176.600 0.033 0.000 1.038 45 K CA 0.997 57.312 56.287 0.048 0.000 0.967 45 K CB -0.505 32.025 32.500 0.050 0.000 0.780 45 K HN 0.522 nan 8.250 nan 0.000 0.483 46 D N 0.909 121.329 120.400 0.033 0.000 2.144 46 D HA -0.106 4.475 4.640 -0.098 0.000 0.199 46 D C 1.953 178.264 176.300 0.018 0.000 0.984 46 D CA 0.931 54.941 54.000 0.018 0.000 0.834 46 D CB 0.089 40.904 40.800 0.024 0.000 0.955 46 D HN 0.179 nan 8.370 nan 0.000 0.465 47 R N -0.058 120.459 120.500 0.027 0.000 2.080 47 R HA -0.117 4.164 4.340 -0.098 0.000 0.236 47 R C 2.260 178.575 176.300 0.025 0.000 1.137 47 R CA 0.861 56.977 56.100 0.027 0.000 0.943 47 R CB -0.463 29.857 30.300 0.033 0.000 0.846 47 R HN 0.170 nan 8.270 nan 0.000 0.431 48 I N 1.024 121.610 120.570 0.027 0.000 2.315 48 I HA -0.162 3.949 4.170 -0.098 0.000 0.248 48 I C 2.096 178.224 176.117 0.019 0.000 1.117 48 I CA 1.154 62.468 61.300 0.024 0.000 1.404 48 I CB -0.446 37.569 38.000 0.026 0.000 1.071 48 I HN 0.152 nan 8.210 nan 0.000 0.419 49 A N 0.277 123.105 122.820 0.014 0.000 1.877 49 A HA -0.208 4.053 4.320 -0.098 0.000 0.216 49 A C 2.261 179.854 177.584 0.015 0.000 1.186 49 A CA 2.040 54.081 52.037 0.007 0.000 0.620 49 A CB -1.242 17.753 19.000 -0.008 0.000 0.822 49 A HN 0.502 nan 8.150 nan 0.000 0.443 50 L N -0.176 121.057 121.223 0.017 0.000 2.017 50 L HA -0.072 4.209 4.340 -0.098 0.000 0.208 50 L C 2.670 179.558 176.870 0.030 0.000 1.073 50 L CA 2.338 57.193 54.840 0.025 0.000 0.745 50 L CB -0.888 41.184 42.059 0.022 0.000 0.894 50 L HN 0.350 nan 8.230 nan 0.000 0.432 51 A N -0.654 122.182 122.820 0.026 0.000 1.908 51 A HA -0.261 4.000 4.320 -0.098 0.000 0.218 51 A C 2.286 179.888 177.584 0.030 0.000 1.181 51 A CA 2.293 54.346 52.037 0.027 0.000 0.627 51 A CB -0.605 18.409 19.000 0.024 0.000 0.818 51 A HN 0.565 nan 8.150 nan 0.000 0.445 52 M N -0.786 118.831 119.600 0.028 0.000 2.086 52 M HA -0.104 4.317 4.480 -0.098 0.000 0.261 52 M C 2.067 178.394 176.300 0.044 0.000 1.067 52 M CA 1.641 56.960 55.300 0.032 0.000 1.116 52 M CB -0.465 32.147 32.600 0.019 0.000 1.348 52 M HN 0.388 nan 8.290 nan 0.000 0.407 53 I N -0.325 120.267 120.570 0.037 0.000 2.353 53 I HA -0.217 3.894 4.170 -0.098 0.000 0.248 53 I C 2.072 178.209 176.117 0.032 0.000 1.119 53 I CA 1.192 62.509 61.300 0.029 0.000 1.417 53 I CB -0.410 37.619 38.000 0.048 0.000 1.078 53 I HN 0.345 nan 8.210 nan 0.000 0.421 54 E N 1.081 121.307 120.200 0.043 0.000 2.150 54 E HA -0.149 4.142 4.350 -0.098 0.000 0.193 54 E C 2.331 178.947 176.600 0.027 0.000 0.985 54 E CA 1.090 57.514 56.400 0.040 0.000 0.814 54 E CB -0.075 29.646 29.700 0.037 0.000 0.752 54 E HN 0.489 nan 8.360 nan 0.000 0.466 55 A N 1.685 124.524 122.820 0.032 0.000 1.898 55 A HA -0.060 4.201 4.320 -0.098 0.000 0.216 55 A C 2.425 180.028 177.584 0.031 0.000 1.181 55 A CA 1.513 53.570 52.037 0.034 0.000 0.620 55 A CB -0.564 18.462 19.000 0.044 0.000 0.819 55 A HN 0.277 nan 8.150 nan 0.000 0.442 56 A N -0.073 122.773 122.820 0.044 0.000 1.902 56 A HA -0.189 4.072 4.320 -0.098 0.000 0.217 56 A C 1.927 179.437 177.584 -0.123 0.000 1.181 56 A CA 1.724 53.760 52.037 -0.002 0.000 0.623 56 A CB -0.517 18.525 19.000 0.069 0.000 0.818 56 A HN 0.657 nan 8.150 nan 0.000 0.443 57 E N -0.470 119.688 120.200 -0.071 0.000 2.028 57 E HA -0.196 4.095 4.350 -0.098 0.000 0.191 57 E C 2.113 178.695 176.600 -0.031 0.000 0.988 57 E CA 1.257 57.630 56.400 -0.044 0.000 0.799 57 E CB -0.215 29.506 29.700 0.035 0.000 0.755 57 E HN 0.652 nan 8.360 nan 0.000 0.447 58 K N 0.996 121.389 120.400 -0.011 0.000 2.113 58 K HA -0.153 4.108 4.320 -0.098 0.000 0.208 58 K C 1.732 178.322 176.600 -0.016 0.000 1.047 58 K CA 1.374 57.657 56.287 -0.006 0.000 0.928 58 K CB -0.109 32.393 32.500 0.004 0.000 0.716 58 K HN 0.080 nan 8.250 nan 0.000 0.446 59 A N 0.270 123.075 122.820 -0.026 0.000 2.276 59 A HA 0.197 4.458 4.320 -0.098 0.000 0.212 59 A C 1.230 178.776 177.584 -0.063 0.000 1.230 59 A CA 0.728 52.748 52.037 -0.029 0.000 0.844 59 A CB -0.647 18.348 19.000 -0.008 0.000 0.860 59 A HN 0.585 nan 8.150 nan 0.000 0.486 60 G N -0.049 108.707 108.800 -0.074 0.000 2.212 60 G HA2 -0.328 3.572 3.960 -0.098 0.000 0.267 60 G HA3 -0.328 3.572 3.960 -0.098 0.000 0.267 60 G C 0.895 175.701 174.900 -0.157 0.000 1.002 60 G CA 0.879 45.927 45.100 -0.087 0.000 0.729 60 G HN 0.457 nan 8.290 nan 0.000 0.517 61 K N -0.757 119.480 120.400 -0.271 0.000 2.487 61 K HA 0.305 4.566 4.320 -0.098 0.000 0.192 61 K C 0.969 177.160 176.600 -0.680 0.000 1.027 61 K CA 0.437 56.411 56.287 -0.522 0.000 1.054 61 K CB 0.356 32.374 32.500 -0.804 0.000 0.824 61 K HN 0.520 nan 8.250 nan 0.000 0.510 62 L N 0.943 121.913 121.223 -0.422 0.000 2.436 62 L HA 0.349 4.629 4.340 -0.098 0.000 0.268 62 L C -0.655 176.187 176.870 -0.046 0.000 0.974 62 L CA -0.858 53.791 54.840 -0.318 0.000 0.826 62 L CB 2.145 43.906 42.059 -0.496 0.000 1.291 62 L HN -0.274 nan 8.230 nan 0.000 0.406 63 K N 2.787 123.218 120.400 0.053 0.000 2.350 63 K HA 0.608 4.869 4.320 -0.098 0.000 0.241 63 K C -2.575 174.151 176.600 0.211 0.000 0.994 63 K CA -1.959 54.392 56.287 0.107 0.000 0.839 63 K CB 1.195 33.719 32.500 0.041 0.000 1.244 63 K HN 0.102 nan 8.250 nan 0.000 0.443 64 P HA -0.094 nan 4.420 nan 0.000 0.265 64 P C 0.365 177.690 177.300 0.042 0.000 1.167 64 P CA 1.399 64.502 63.100 0.005 0.000 0.760 64 P CB 0.311 31.996 31.700 -0.026 0.000 0.783 65 G N 1.485 110.271 108.800 -0.023 0.000 2.200 65 G HA2 -0.266 3.635 3.960 -0.098 0.000 0.268 65 G HA3 -0.266 3.635 3.960 -0.098 0.000 0.268 65 G C 0.134 175.116 174.900 0.137 0.000 0.986 65 G CA 0.164 45.288 45.100 0.039 0.000 0.677 65 G HN 0.511 nan 8.290 nan 0.000 0.532 66 D N 0.453 121.003 120.400 0.251 0.000 2.368 66 D HA 0.435 5.016 4.640 -0.098 0.000 0.240 66 D C 0.820 177.220 176.300 0.167 0.000 1.169 66 D CA 0.602 54.714 54.000 0.187 0.000 0.906 66 D CB 0.633 41.514 40.800 0.136 0.000 1.187 66 D HN 0.085 nan 8.370 nan 0.000 0.435 67 T N 1.296 115.903 114.554 0.088 0.000 2.845 67 T HA 0.538 4.829 4.350 -0.098 0.000 0.288 67 T C 0.338 175.046 174.700 0.014 0.000 0.980 67 T CA -0.578 61.513 62.100 -0.014 0.000 1.071 67 T CB 0.370 69.125 68.868 -0.188 0.000 0.941 67 T HN 0.233 nan 8.240 nan 0.000 0.487 68 I N 0.382 120.936 120.570 -0.027 0.000 2.545 68 I HA 0.828 4.939 4.170 -0.098 0.000 0.292 68 I C -0.687 175.383 176.117 -0.077 0.000 1.040 68 I CA -1.287 60.027 61.300 0.022 0.000 1.068 68 I CB 1.731 39.757 38.000 0.044 0.000 1.251 68 I HN 0.325 nan 8.210 nan 0.000 0.424 69 V N 4.264 124.137 119.914 -0.068 0.000 2.667 69 V HA 0.702 4.763 4.120 -0.098 0.000 0.308 69 V C -0.986 175.064 176.094 -0.074 0.000 1.048 69 V CA 0.051 62.313 62.300 -0.063 0.000 0.928 69 V CB 1.884 33.733 31.823 0.044 0.000 1.004 69 V HN 0.956 nan 8.190 nan 0.000 0.444 70 E N 6.753 126.922 120.200 -0.052 0.000 2.343 70 E HA 0.508 4.798 4.350 -0.098 0.000 0.286 70 E C -3.042 173.542 176.600 -0.028 0.000 0.915 70 E CA -1.660 54.708 56.400 -0.054 0.000 0.784 70 E CB 2.740 32.407 29.700 -0.055 0.000 1.251 70 E HN 0.499 nan 8.360 nan 0.000 0.407 71 P HA 0.225 nan 4.420 nan 0.000 0.282 71 P C -0.681 176.614 177.300 -0.008 0.000 1.274 71 P CA -0.169 62.925 63.100 -0.009 0.000 0.770 71 P CB 1.476 33.171 31.700 -0.009 0.000 0.867 72 T N 1.320 115.873 114.554 -0.001 0.000 2.671 72 T HA 0.678 4.969 4.350 -0.098 0.000 0.300 72 T C -1.328 173.379 174.700 0.012 0.000 1.238 72 T CA -0.238 61.864 62.100 0.004 0.000 1.020 72 T CB 1.195 70.063 68.868 -0.000 0.000 1.503 72 T HN 0.546 nan 8.240 nan 0.000 0.497 73 S N -0.601 115.110 115.700 0.018 0.000 2.615 73 S HA 0.703 5.113 4.470 -0.098 0.000 0.268 73 S C 0.656 175.277 174.600 0.035 0.000 1.146 73 S CA 0.274 58.489 58.200 0.026 0.000 0.818 73 S CB 0.601 63.817 63.200 0.027 0.000 1.111 73 S HN 2.254 nan 8.310 nan 0.000 0.465 74 G N 2.329 111.155 108.800 0.045 0.000 2.594 74 G HA2 -0.349 3.552 3.960 -0.098 0.000 0.297 74 G HA3 -0.349 3.552 3.960 -0.098 0.000 0.297 74 G C 0.504 175.438 174.900 0.056 0.000 1.273 74 G CA 0.731 45.868 45.100 0.062 0.000 0.974 74 G HN 0.956 nan 8.290 nan 0.000 0.552 75 N N 0.094 118.838 118.700 0.075 0.000 2.289 75 N HA -0.072 4.609 4.740 -0.098 0.000 0.184 75 N C 2.373 177.909 175.510 0.043 0.000 1.016 75 N CA 1.908 54.998 53.050 0.067 0.000 0.872 75 N CB -0.640 37.908 38.487 0.101 0.000 0.973 75 N HN 0.605 nan 8.380 nan 0.000 0.433 76 T N -0.179 114.398 114.554 0.038 0.000 2.867 76 T HA -0.047 4.244 4.350 -0.098 0.000 0.268 76 T C 1.941 176.645 174.700 0.008 0.000 1.057 76 T CA 1.283 63.396 62.100 0.022 0.000 1.136 76 T CB -0.512 68.369 68.868 0.021 0.000 0.874 76 T HN 0.370 nan 8.240 nan 0.000 0.466 77 G N 1.373 110.181 108.800 0.014 0.000 2.418 77 G HA2 -0.120 3.781 3.960 -0.098 0.000 0.217 77 G HA3 -0.120 3.781 3.960 -0.098 0.000 0.217 77 G C 1.517 176.415 174.900 -0.003 0.000 1.158 77 G CA 0.408 45.513 45.100 0.008 0.000 0.771 77 G HN 0.478 nan 8.290 nan 0.000 0.545 78 I N 1.245 121.819 120.570 0.007 0.000 2.226 78 I HA -0.087 4.024 4.170 -0.098 0.000 0.245 78 I C 3.082 179.142 176.117 -0.095 0.000 1.100 78 I CA 0.983 62.282 61.300 -0.002 0.000 1.374 78 I CB -0.443 37.580 38.000 0.038 0.000 1.057 78 I HN 0.252 nan 8.210 nan 0.000 0.413 79 G N 1.062 109.828 108.800 -0.057 0.000 2.446 79 G HA2 -0.209 3.692 3.960 -0.098 0.000 0.217 79 G HA3 -0.209 3.692 3.960 -0.098 0.000 0.217 79 G C 1.710 176.546 174.900 -0.107 0.000 1.168 79 G CA 0.552 45.607 45.100 -0.076 0.000 0.771 79 G HN 0.256 nan 8.290 nan 0.000 0.551 80 L N 0.664 121.845 121.223 -0.070 0.000 2.046 80 L HA -0.079 4.202 4.340 -0.098 0.000 0.208 80 L C 3.440 180.254 176.870 -0.094 0.000 1.077 80 L CA 1.020 55.826 54.840 -0.058 0.000 0.747 80 L CB -0.410 41.631 42.059 -0.029 0.000 0.896 80 L HN 0.322 nan 8.230 nan 0.000 0.432 81 A N -0.295 122.446 122.820 -0.131 0.000 1.877 81 A HA -0.290 3.971 4.320 -0.098 0.000 0.216 81 A C 2.340 179.687 177.584 -0.395 0.000 1.186 81 A CA 2.102 54.045 52.037 -0.156 0.000 0.620 81 A CB -0.552 18.415 19.000 -0.055 0.000 0.822 81 A HN 0.438 nan 8.150 nan 0.000 0.443 82 M N -0.403 118.743 119.600 -0.757 0.000 2.099 82 M HA -0.117 4.304 4.480 -0.098 0.000 0.262 82 M C 1.961 178.078 176.300 -0.306 0.000 1.067 82 M CA 1.962 56.715 55.300 -0.912 0.000 1.124 82 M CB -0.211 31.909 32.600 -0.800 0.000 1.353 82 M HN 0.205 nan 8.290 nan 0.000 0.410 83 V N 1.014 120.819 119.914 -0.181 0.000 2.295 83 V HA -0.250 3.811 4.120 -0.098 0.000 0.246 83 V C 2.730 178.829 176.094 0.009 0.000 1.049 83 V CA 1.925 64.193 62.300 -0.054 0.000 1.024 83 V CB -1.441 30.372 31.823 -0.017 0.000 0.648 83 V HN 0.663 nan 8.190 nan 0.000 0.447 84 A N 0.004 122.836 122.820 0.020 0.000 1.908 84 A HA -0.178 4.083 4.320 -0.098 0.000 0.218 84 A C 2.434 180.055 177.584 0.062 0.000 1.181 84 A CA 2.303 54.405 52.037 0.108 0.000 0.627 84 A CB -0.836 18.216 19.000 0.087 0.000 0.818 84 A HN 0.586 nan 8.150 nan 0.000 0.445 85 A N -0.215 122.619 122.820 0.022 0.000 1.877 85 A HA 0.145 4.406 4.320 -0.098 0.000 0.216 85 A C 2.520 180.113 177.584 0.015 0.000 1.186 85 A CA 2.215 54.278 52.037 0.045 0.000 0.620 85 A CB -1.065 18.012 19.000 0.129 0.000 0.822 85 A HN 1.123 nan 8.150 nan 0.000 0.443 86 A N -0.799 122.024 122.820 0.006 0.000 1.969 86 A HA -0.098 4.163 4.320 -0.098 0.000 0.218 86 A C 1.998 179.556 177.584 -0.042 0.000 1.169 86 A CA 1.610 53.645 52.037 -0.005 0.000 0.635 86 A CB -0.246 18.755 19.000 0.002 0.000 0.810 86 A HN 0.349 nan 8.150 nan 0.000 0.445 87 K N -1.469 118.898 120.400 -0.055 0.000 2.400 87 K HA 0.117 4.378 4.320 -0.098 0.000 0.194 87 K C 1.091 177.439 176.600 -0.419 0.000 1.033 87 K CA 0.770 56.959 56.287 -0.162 0.000 1.021 87 K CB -0.045 32.453 32.500 -0.004 0.000 0.808 87 K HN 0.777 nan 8.250 nan 0.000 0.505 88 G N 1.364 109.999 108.800 -0.274 0.000 2.137 88 G HA2 -0.255 3.646 3.960 -0.098 0.000 0.237 88 G HA3 -0.255 3.646 3.960 -0.098 0.000 0.237 88 G C -0.419 174.288 174.900 -0.321 0.000 1.002 88 G CA -0.035 44.895 45.100 -0.283 0.000 0.702 88 G HN 0.170 nan 8.290 nan 0.000 0.515 89 Y N 0.006 120.306 120.300 0.000 0.000 2.419 89 Y HA 0.594 5.085 4.550 -0.098 0.000 0.328 89 Y C 0.971 176.865 175.900 -0.009 0.000 1.162 89 Y CA -1.059 57.041 58.100 -0.001 0.000 1.174 89 Y CB 1.091 39.556 38.460 0.008 0.000 1.228 89 Y HN 0.003 nan 8.280 nan 0.000 0.473 90 K N 2.022 122.517 120.400 0.159 0.000 2.263 90 K HA 0.614 4.875 4.320 -0.098 0.000 0.282 90 K C -0.622 175.982 176.600 0.007 0.000 1.089 90 K CA -0.445 55.871 56.287 0.049 0.000 0.907 90 K CB 0.683 33.184 32.500 0.002 0.000 1.148 90 K HN 0.698 nan 8.250 nan 0.000 0.470 91 A N 2.944 125.769 122.820 0.008 0.000 2.301 91 A HA 0.377 4.638 4.320 -0.098 0.000 0.298 91 A C -0.240 177.306 177.584 -0.064 0.000 1.185 91 A CA -0.608 51.416 52.037 -0.022 0.000 0.830 91 A CB 0.651 19.655 19.000 0.006 0.000 1.112 91 A HN 0.466 nan 8.150 nan 0.000 0.508 92 V N 4.867 124.718 119.914 -0.106 0.000 2.304 92 V HA 0.260 4.321 4.120 -0.098 0.000 0.278 92 V C -0.346 175.712 176.094 -0.060 0.000 1.018 92 V CA -0.110 62.121 62.300 -0.114 0.000 0.814 92 V CB 0.715 32.404 31.823 -0.223 0.000 1.021 92 V HN 0.735 nan 8.190 nan 0.000 0.440 93 L N 5.500 126.705 121.223 -0.030 0.000 2.257 93 L HA 0.533 4.814 4.340 -0.098 0.000 0.290 93 L C -0.301 176.568 176.870 -0.002 0.000 1.044 93 L CA -0.674 54.158 54.840 -0.013 0.000 0.810 93 L CB 1.593 43.651 42.059 -0.002 0.000 1.193 93 L HN 0.316 nan 8.230 nan 0.000 0.425 94 V N 5.267 125.182 119.914 0.002 0.000 2.348 94 V HA 0.426 4.487 4.120 -0.098 0.000 0.270 94 V C 0.244 176.345 176.094 0.011 0.000 1.037 94 V CA -0.061 62.247 62.300 0.012 0.000 0.872 94 V CB 0.946 32.780 31.823 0.019 0.000 1.002 94 V HN 0.736 nan 8.190 nan 0.000 0.464 95 M N 6.585 126.194 119.600 0.014 0.000 2.457 95 M HA 0.498 4.919 4.480 -0.098 0.000 0.300 95 M C -2.947 173.363 176.300 0.017 0.000 1.141 95 M CA -1.914 53.395 55.300 0.015 0.000 0.901 95 M CB 2.720 35.330 32.600 0.017 0.000 1.687 95 M HN 0.214 nan 8.290 nan 0.000 0.449 96 P HA -0.019 nan 4.420 nan 0.000 0.267 96 P C -0.753 176.558 177.300 0.018 0.000 1.205 96 P CA 0.087 63.197 63.100 0.017 0.000 0.765 96 P CB 0.338 32.048 31.700 0.017 0.000 0.828 97 D N 2.709 123.119 120.400 0.017 0.000 2.597 97 D HA 0.011 4.592 4.640 -0.098 0.000 0.228 97 D C 0.683 176.993 176.300 0.017 0.000 1.120 97 D CA 0.437 54.447 54.000 0.017 0.000 1.083 97 D CB -0.602 40.207 40.800 0.015 0.000 1.116 97 D HN 0.293 nan 8.370 nan 0.000 0.487 98 T N -1.430 113.136 114.554 0.020 0.000 3.016 98 T HA 0.111 4.402 4.350 -0.098 0.000 0.271 98 T C 1.024 175.738 174.700 0.024 0.000 0.968 98 T CA -0.634 61.479 62.100 0.022 0.000 0.891 98 T CB 0.007 68.889 68.868 0.024 0.000 1.149 98 T HN 0.211 nan 8.240 nan 0.000 0.524 99 M N 2.707 122.321 119.600 0.023 0.000 2.283 99 M HA 0.669 5.090 4.480 -0.098 0.000 0.314 99 M C 0.206 176.516 176.300 0.016 0.000 1.153 99 M CA -0.578 54.735 55.300 0.022 0.000 1.084 99 M CB 0.775 33.387 32.600 0.021 0.000 1.468 99 M HN 0.165 nan 8.290 nan 0.000 0.474 100 S N 1.230 116.938 115.700 0.013 0.000 2.624 100 S HA 0.264 4.675 4.470 -0.098 0.000 0.263 100 S C 0.950 175.554 174.600 0.006 0.000 1.287 100 S CA -0.617 57.588 58.200 0.009 0.000 0.990 100 S CB 0.759 63.962 63.200 0.006 0.000 0.950 100 S HN 0.797 nan 8.310 nan 0.000 0.561 101 L N 0.939 122.164 121.223 0.003 0.000 2.046 101 L HA -0.029 4.252 4.340 -0.098 0.000 0.208 101 L C 2.481 179.349 176.870 -0.003 0.000 1.077 101 L CA 1.880 56.721 54.840 0.001 0.000 0.747 101 L CB -1.153 40.906 42.059 -0.000 0.000 0.896 101 L HN 0.875 nan 8.230 nan 0.000 0.432 102 E N -0.751 119.445 120.200 -0.007 0.000 2.153 102 E HA -0.284 4.007 4.350 -0.098 0.000 0.194 102 E C 2.226 178.819 176.600 -0.012 0.000 0.988 102 E CA 1.028 57.420 56.400 -0.014 0.000 0.811 102 E CB -0.181 29.508 29.700 -0.018 0.000 0.746 102 E HN 0.319 nan 8.360 nan 0.000 0.466 103 R N 1.764 122.260 120.500 -0.007 0.000 2.075 103 R HA -0.076 4.205 4.340 -0.098 0.000 0.232 103 R C 2.044 178.351 176.300 0.012 0.000 1.126 103 R CA 1.440 57.540 56.100 0.000 0.000 0.963 103 R CB -0.203 30.098 30.300 0.003 0.000 0.858 103 R HN 0.042 nan 8.270 nan 0.000 0.435 104 R N 0.086 120.592 120.500 0.010 0.000 2.120 104 R HA -0.029 4.251 4.340 -0.098 0.000 0.234 104 R C 1.776 178.080 176.300 0.008 0.000 1.123 104 R CA 1.370 57.478 56.100 0.013 0.000 0.975 104 R CB -0.451 29.855 30.300 0.010 0.000 0.866 104 R HN 0.282 nan 8.270 nan 0.000 0.446 105 N N 1.197 119.894 118.700 -0.004 0.000 2.120 105 N HA -0.156 4.525 4.740 -0.098 0.000 0.188 105 N C 1.720 177.212 175.510 -0.030 0.000 1.024 105 N CA 0.856 53.895 53.050 -0.019 0.000 0.852 105 N CB -0.345 38.127 38.487 -0.027 0.000 1.003 105 N HN 0.084 nan 8.380 nan 0.000 0.424 106 L N 1.144 122.355 121.223 -0.021 0.000 1.989 106 L HA -0.061 4.220 4.340 -0.098 0.000 0.211 106 L C 1.966 178.860 176.870 0.040 0.000 1.071 106 L CA 1.456 56.282 54.840 -0.024 0.000 0.749 106 L CB -0.834 41.236 42.059 0.018 0.000 0.890 106 L HN 0.121 nan 8.230 nan 0.000 0.431 107 L N -0.771 120.509 121.223 0.095 0.000 2.042 107 L HA -0.216 4.065 4.340 -0.098 0.000 0.210 107 L C 2.745 179.691 176.870 0.128 0.000 1.076 107 L CA 1.533 56.468 54.840 0.157 0.000 0.749 107 L CB -0.570 41.544 42.059 0.091 0.000 0.893 107 L HN 0.243 nan 8.230 nan 0.000 0.432 108 R N -0.162 120.369 120.500 0.052 0.000 2.148 108 R HA -0.053 4.228 4.340 -0.098 0.000 0.227 108 R C 2.402 178.705 176.300 0.004 0.000 1.103 108 R CA 0.940 57.058 56.100 0.030 0.000 0.983 108 R CB -0.392 29.913 30.300 0.009 0.000 0.874 108 R HN 0.346 nan 8.270 nan 0.000 0.451 109 A N 0.311 123.097 122.820 -0.056 0.000 1.972 109 A HA -0.163 4.098 4.320 -0.098 0.000 0.219 109 A C 1.234 178.725 177.584 -0.155 0.000 1.169 109 A CA 1.108 53.055 52.037 -0.151 0.000 0.635 109 A CB -0.422 18.412 19.000 -0.276 0.000 0.810 109 A HN 0.305 nan 8.150 nan 0.000 0.446 110 Y N -0.749 119.550 120.300 -0.002 0.000 2.529 110 Y HA 0.311 4.802 4.550 -0.097 0.000 0.290 110 Y C 1.894 177.794 175.900 -0.000 0.000 1.177 110 Y CA 0.229 58.329 58.100 0.000 0.000 1.305 110 Y CB -0.197 38.267 38.460 0.005 0.000 1.047 110 Y HN 0.455 nan 8.280 nan 0.000 0.522 111 G N -0.414 108.455 108.800 0.116 0.000 2.157 111 G HA2 -0.219 3.682 3.960 -0.098 0.000 0.248 111 G HA3 -0.219 3.682 3.960 -0.098 0.000 0.248 111 G C 0.419 175.355 174.900 0.059 0.000 0.979 111 G CA -0.076 45.065 45.100 0.068 0.000 0.650 111 G HN 0.620 nan 8.290 nan 0.000 0.529 112 A N -0.019 122.850 122.820 0.081 0.000 2.425 112 A HA 0.600 4.861 4.320 -0.098 0.000 0.249 112 A C 0.461 178.058 177.584 0.022 0.000 1.084 112 A CA 0.630 52.696 52.037 0.048 0.000 0.781 112 A CB 0.472 19.509 19.000 0.061 0.000 1.019 112 A HN 0.646 nan 8.150 nan 0.000 0.490 113 E N 2.128 122.325 120.200 -0.004 0.000 2.197 113 E HA 0.516 4.807 4.350 -0.098 0.000 0.281 113 E C -1.272 175.322 176.600 -0.010 0.000 0.995 113 E CA -0.395 55.996 56.400 -0.014 0.000 0.808 113 E CB 0.621 30.296 29.700 -0.042 0.000 1.093 113 E HN 0.619 nan 8.360 nan 0.000 0.394 114 L N 4.004 125.228 121.223 0.001 0.000 2.317 114 L HA 0.475 4.756 4.340 -0.098 0.000 0.281 114 L C -0.722 176.153 176.870 0.008 0.000 1.024 114 L CA -1.110 53.734 54.840 0.006 0.000 0.810 114 L CB 1.812 43.879 42.059 0.013 0.000 1.240 114 L HN 0.360 nan 8.230 nan 0.000 0.427 115 V N 4.886 124.807 119.914 0.012 0.000 2.325 115 V HA 0.344 4.405 4.120 -0.098 0.000 0.280 115 V C -0.004 176.103 176.094 0.021 0.000 1.016 115 V CA -0.358 61.954 62.300 0.021 0.000 0.818 115 V CB 1.595 33.437 31.823 0.031 0.000 1.019 115 V HN 0.518 nan 8.190 nan 0.000 0.434 116 L N 5.276 126.511 121.223 0.020 0.000 2.276 116 L HA 0.589 4.870 4.340 -0.098 0.000 0.286 116 L C 0.810 177.692 176.870 0.020 0.000 1.061 116 L CA -0.083 54.769 54.840 0.019 0.000 0.807 116 L CB 1.478 43.547 42.059 0.017 0.000 1.177 116 L HN 0.725 nan 8.230 nan 0.000 0.429 117 T N 0.425 114.990 114.554 0.019 0.000 2.952 117 T HA 0.503 4.794 4.350 -0.098 0.000 0.286 117 T C -2.640 172.069 174.700 0.015 0.000 1.024 117 T CA -2.538 59.572 62.100 0.018 0.000 1.029 117 T CB 1.448 70.327 68.868 0.018 0.000 1.094 117 T HN 0.210 nan 8.240 nan 0.000 0.515 118 P HA 0.115 nan 4.420 nan 0.000 0.258 118 P C 1.255 178.562 177.300 0.012 0.000 1.172 118 P CA 0.258 63.365 63.100 0.012 0.000 0.762 118 P CB 0.004 31.711 31.700 0.011 0.000 0.764 119 G N 3.997 112.805 108.800 0.012 0.000 2.469 119 G HA2 -0.313 3.588 3.960 -0.098 0.000 0.220 119 G HA3 -0.313 3.588 3.960 -0.098 0.000 0.220 119 G C 1.442 176.349 174.900 0.011 0.000 1.136 119 G CA 0.803 45.910 45.100 0.013 0.000 0.759 119 G HN 0.549 nan 8.290 nan 0.000 0.562 120 A N -0.032 122.794 122.820 0.009 0.000 2.121 120 A HA 0.051 4.312 4.320 -0.098 0.000 0.218 120 A C 2.194 179.783 177.584 0.007 0.000 1.154 120 A CA 1.397 53.438 52.037 0.008 0.000 0.679 120 A CB -0.163 18.841 19.000 0.006 0.000 0.795 120 A HN 0.494 nan 8.150 nan 0.000 0.458 121 Q N -0.754 119.051 119.800 0.008 0.000 2.360 121 Q HA 0.292 4.573 4.340 -0.098 0.000 0.202 121 Q C 1.321 177.326 176.000 0.008 0.000 0.915 121 Q CA 0.075 55.882 55.803 0.007 0.000 0.943 121 Q CB 0.033 28.776 28.738 0.008 0.000 1.064 121 Q HN 0.710 nan 8.270 nan 0.000 0.511 122 G N 1.843 110.648 108.800 0.009 0.000 2.582 122 G HA2 -0.364 3.536 3.960 -0.098 0.000 0.300 122 G HA3 -0.364 3.536 3.960 -0.098 0.000 0.300 122 G C 0.734 175.639 174.900 0.010 0.000 1.300 122 G CA 0.370 45.476 45.100 0.010 0.000 0.959 122 G HN 0.170 nan 8.290 nan 0.000 0.548 123 M N -0.106 119.500 119.600 0.009 0.000 2.213 123 M HA -0.037 4.384 4.480 -0.098 0.000 0.263 123 M C 2.548 178.852 176.300 0.006 0.000 1.062 123 M CA 1.879 57.183 55.300 0.008 0.000 1.105 123 M CB -1.229 31.375 32.600 0.007 0.000 1.385 123 M HN 0.649 nan 8.290 nan 0.000 0.417 124 R N -0.093 120.411 120.500 0.005 0.000 2.091 124 R HA -0.139 4.142 4.340 -0.098 0.000 0.238 124 R C 2.241 178.545 176.300 0.005 0.000 1.136 124 R CA 1.716 57.818 56.100 0.004 0.000 0.959 124 R CB -0.523 29.779 30.300 0.004 0.000 0.856 124 R HN 0.475 nan 8.270 nan 0.000 0.437 125 G N -0.319 108.485 108.800 0.007 0.000 2.402 125 G HA2 -0.250 3.651 3.960 -0.098 0.000 0.216 125 G HA3 -0.250 3.651 3.960 -0.098 0.000 0.216 125 G C 1.467 176.374 174.900 0.011 0.000 1.162 125 G CA 0.733 45.839 45.100 0.009 0.000 0.777 125 G HN 0.469 nan 8.290 nan 0.000 0.539 126 A N 0.851 123.677 122.820 0.011 0.000 1.877 126 A HA 0.049 4.310 4.320 -0.098 0.000 0.216 126 A C 2.398 179.987 177.584 0.010 0.000 1.186 126 A CA 1.277 53.322 52.037 0.012 0.000 0.620 126 A CB -0.384 18.622 19.000 0.010 0.000 0.822 126 A HN 0.364 nan 8.150 nan 0.000 0.443 127 I N -0.199 120.374 120.570 0.005 0.000 2.208 127 I HA -0.314 3.797 4.170 -0.098 0.000 0.245 127 I C 2.973 179.092 176.117 0.003 0.000 1.097 127 I CA 1.109 62.410 61.300 0.000 0.000 1.363 127 I CB -0.352 37.647 38.000 -0.002 0.000 1.051 127 I HN 0.377 nan 8.210 nan 0.000 0.413 128 A N 0.739 123.563 122.820 0.006 0.000 1.877 128 A HA -0.268 3.993 4.320 -0.098 0.000 0.216 128 A C 2.279 179.871 177.584 0.013 0.000 1.186 128 A CA 2.059 54.100 52.037 0.007 0.000 0.620 128 A CB -0.474 18.530 19.000 0.007 0.000 0.822 128 A HN 0.257 nan 8.150 nan 0.000 0.443 129 K N 0.323 120.734 120.400 0.019 0.000 2.097 129 K HA 0.014 4.275 4.320 -0.098 0.000 0.206 129 K C 1.946 178.571 176.600 0.042 0.000 1.049 129 K CA 1.701 58.007 56.287 0.030 0.000 0.933 129 K CB -0.623 31.897 32.500 0.032 0.000 0.717 129 K HN 0.323 nan 8.250 nan 0.000 0.442 130 A N 0.825 123.666 122.820 0.034 0.000 1.877 130 A HA -0.163 4.098 4.320 -0.098 0.000 0.216 130 A C 1.978 179.585 177.584 0.039 0.000 1.186 130 A CA 1.830 53.893 52.037 0.043 0.000 0.620 130 A CB -0.574 18.436 19.000 0.017 0.000 0.822 130 A HN 0.520 nan 8.150 nan 0.000 0.443 131 E N -0.661 119.548 120.200 0.016 0.000 2.153 131 E HA -0.189 4.102 4.350 -0.098 0.000 0.194 131 E C 2.050 178.655 176.600 0.008 0.000 0.988 131 E CA 0.903 57.307 56.400 0.006 0.000 0.811 131 E CB -0.063 29.635 29.700 -0.003 0.000 0.746 131 E HN 0.657 nan 8.360 nan 0.000 0.466 132 E N 1.227 121.436 120.200 0.016 0.000 2.047 132 E HA -0.174 4.117 4.350 -0.098 0.000 0.191 132 E C 2.125 178.733 176.600 0.014 0.000 0.987 132 E CA 0.830 57.235 56.400 0.009 0.000 0.799 132 E CB -0.077 29.633 29.700 0.017 0.000 0.752 132 E HN 0.281 nan 8.360 nan 0.000 0.449 133 L N 0.403 121.669 121.223 0.071 0.000 2.083 133 L HA -0.180 4.101 4.340 -0.098 0.000 0.209 133 L C 2.712 179.612 176.870 0.050 0.000 1.083 133 L CA 0.746 55.676 54.840 0.150 0.000 0.752 133 L CB -0.412 41.809 42.059 0.271 0.000 0.899 133 L HN 0.024 nan 8.230 nan 0.000 0.433 134 V N -0.149 119.790 119.914 0.042 0.000 2.295 134 V HA -0.280 3.781 4.120 -0.098 0.000 0.246 134 V C 2.584 178.642 176.094 -0.059 0.000 1.049 134 V CA 1.772 64.073 62.300 0.002 0.000 1.024 134 V CB -0.575 31.258 31.823 0.016 0.000 0.648 134 V HN 0.414 nan 8.190 nan 0.000 0.447 135 R N -0.447 120.021 120.500 -0.054 0.000 2.152 135 R HA -0.179 4.102 4.340 -0.098 0.000 0.232 135 R C 2.318 178.539 176.300 -0.131 0.000 1.117 135 R CA 1.568 57.625 56.100 -0.072 0.000 0.981 135 R CB -0.143 30.126 30.300 -0.053 0.000 0.870 135 R HN 0.671 nan 8.270 nan 0.000 0.451 136 E N -0.499 119.581 120.200 -0.200 0.000 2.140 136 E HA -0.097 4.194 4.350 -0.098 0.000 0.191 136 E C 1.215 177.478 176.600 -0.562 0.000 0.973 136 E CA 0.627 56.803 56.400 -0.372 0.000 0.829 136 E CB 0.338 29.757 29.700 -0.468 0.000 0.781 136 E HN 0.445 nan 8.360 nan 0.000 0.466 137 H N -1.474 117.393 119.070 -0.339 0.000 2.750 137 H HA 0.224 4.721 4.556 -0.099 0.000 0.263 137 H C 1.108 176.154 175.328 -0.470 0.000 0.964 137 H CA 0.793 56.506 56.048 -0.559 0.000 1.205 137 H CB 1.540 30.530 29.762 -1.286 0.000 1.454 137 H HN 0.363 nan 8.280 nan 0.000 0.503 138 G N 1.222 109.895 108.800 -0.213 0.000 2.143 138 G HA2 -0.296 3.604 3.960 -0.098 0.000 0.248 138 G HA3 -0.296 3.604 3.960 -0.098 0.000 0.248 138 G C -0.351 174.585 174.900 0.060 0.000 0.991 138 G CA 0.011 45.077 45.100 -0.058 0.000 0.689 138 G HN 0.226 nan 8.290 nan 0.000 0.522 139 Y N -0.780 119.590 120.300 0.116 0.000 2.511 139 Y HA 0.462 4.953 4.550 -0.099 0.000 0.347 139 Y C 0.874 176.843 175.900 0.114 0.000 1.257 139 Y CA -1.168 56.996 58.100 0.107 0.000 1.469 139 Y CB 0.110 38.612 38.460 0.069 0.000 1.353 139 Y HN 0.218 nan 8.280 nan 0.000 0.617 140 F N 4.226 124.283 119.950 0.178 0.000 2.410 140 F HA 0.414 4.882 4.527 -0.098 0.000 0.348 140 F C -0.293 175.535 175.800 0.047 0.000 1.106 140 F CA -1.198 56.844 58.000 0.070 0.000 1.163 140 F CB 0.552 39.558 39.000 0.011 0.000 1.129 140 F HN 0.425 nan 8.300 nan 0.000 0.516 141 M N 10.484 129.551 119.600 -0.887 0.000 2.085 141 M HA 0.488 4.909 4.480 -0.098 0.000 0.309 141 M C -2.891 172.859 176.300 -0.916 0.000 0.947 141 M CA -1.521 53.366 55.300 -0.687 0.000 0.918 141 M CB 1.390 33.820 32.600 -0.284 0.000 1.504 141 M HN 0.489 nan 8.290 nan 0.000 0.420 158 T N 1.643 116.192 114.554 -0.007 0.000 2.720 158 T HA -0.031 4.260 4.350 -0.098 0.000 0.268 158 T C 2.137 176.804 174.700 -0.056 0.000 1.037 158 T CA 1.865 63.959 62.100 -0.009 0.000 1.144 158 T CB -0.734 68.149 68.868 0.026 0.000 0.864 158 T HN 0.512 nan 8.240 nan 0.000 0.444 159 G N 1.257 110.009 108.800 -0.081 0.000 2.418 159 G HA2 -0.221 3.680 3.960 -0.098 0.000 0.217 159 G HA3 -0.221 3.680 3.960 -0.098 0.000 0.217 159 G C 1.489 176.335 174.900 -0.090 0.000 1.158 159 G CA 0.985 46.006 45.100 -0.130 0.000 0.771 159 G HN 0.462 nan 8.290 nan 0.000 0.545 160 K N 0.498 120.861 120.400 -0.062 0.000 2.057 160 K HA -0.110 4.151 4.320 -0.098 0.000 0.207 160 K C 2.393 178.968 176.600 -0.042 0.000 1.049 160 K CA 1.541 57.797 56.287 -0.052 0.000 0.931 160 K CB -0.169 32.307 32.500 -0.040 0.000 0.714 160 K HN 0.417 nan 8.250 nan 0.000 0.440 161 E N 0.497 120.676 120.200 -0.035 0.000 2.077 161 E HA -0.189 4.102 4.350 -0.098 0.000 0.193 161 E C 2.071 178.654 176.600 -0.028 0.000 0.989 161 E CA 1.453 57.837 56.400 -0.026 0.000 0.800 161 E CB -0.125 29.564 29.700 -0.018 0.000 0.746 161 E HN 0.355 nan 8.360 nan 0.000 0.452 162 I N 0.677 121.221 120.570 -0.042 0.000 2.226 162 I HA -0.263 3.848 4.170 -0.098 0.000 0.245 162 I C 2.341 178.463 176.117 0.008 0.000 1.100 162 I CA 0.777 62.051 61.300 -0.043 0.000 1.374 162 I CB -0.209 37.723 38.000 -0.114 0.000 1.057 162 I HN 0.005 nan 8.210 nan 0.000 0.413 163 V N 0.746 120.677 119.914 0.029 0.000 2.343 163 V HA -0.313 3.748 4.120 -0.098 0.000 0.247 163 V C 2.497 178.614 176.094 0.039 0.000 1.051 163 V CA 2.226 64.571 62.300 0.075 0.000 1.036 163 V CB -0.611 31.176 31.823 -0.060 0.000 0.654 163 V HN 0.503 nan 8.190 nan 0.000 0.451 164 E N -0.261 119.936 120.200 -0.004 0.000 2.077 164 E HA -0.276 4.015 4.350 -0.098 0.000 0.193 164 E C 2.236 178.827 176.600 -0.014 0.000 0.989 164 E CA 1.539 57.932 56.400 -0.011 0.000 0.800 164 E CB -0.047 29.642 29.700 -0.017 0.000 0.746 164 E HN 0.705 nan 8.360 nan 0.000 0.452 165 Q N -0.869 118.916 119.800 -0.026 0.000 2.137 165 Q HA -0.030 4.251 4.340 -0.098 0.000 0.198 165 Q C 1.899 177.834 176.000 -0.109 0.000 0.960 165 Q CA 0.925 56.694 55.803 -0.056 0.000 0.847 165 Q CB 0.144 28.845 28.738 -0.061 0.000 0.915 165 Q HN 0.333 nan 8.270 nan 0.000 0.448 166 M N -0.518 119.024 119.600 -0.097 0.000 2.541 166 M HA 0.137 4.558 4.480 -0.098 0.000 0.252 166 M C 1.185 177.459 176.300 -0.043 0.000 1.125 166 M CA 0.951 56.155 55.300 -0.160 0.000 1.091 166 M CB -0.448 32.033 32.600 -0.199 0.000 1.420 166 M HN 0.319 nan 8.290 nan 0.000 0.486 167 G N 2.515 111.335 108.800 0.034 0.000 2.591 167 G HA2 -0.366 3.535 3.960 -0.098 0.000 0.298 167 G HA3 -0.366 3.535 3.960 -0.098 0.000 0.298 167 G C 0.369 175.359 174.900 0.151 0.000 1.195 167 G CA 0.663 45.798 45.100 0.058 0.000 0.989 167 G HN 0.509 nan 8.290 nan 0.000 0.551 168 D N 1.177 121.644 120.400 0.111 0.000 2.349 168 D HA 0.107 4.688 4.640 -0.098 0.000 0.224 168 D C 0.963 177.394 176.300 0.217 0.000 1.029 168 D CA 1.566 55.656 54.000 0.149 0.000 0.879 168 D CB 0.215 41.056 40.800 0.070 0.000 0.906 168 D HN 0.847 nan 8.370 nan 0.000 0.528 169 Q N -0.265 119.609 119.800 0.124 0.000 2.289 169 Q HA 0.529 4.810 4.340 -0.098 0.000 0.270 169 Q C -2.303 173.482 176.000 -0.358 0.000 1.038 169 Q CA -1.049 54.727 55.803 -0.044 0.000 0.812 169 Q CB 1.738 30.463 28.738 -0.023 0.000 1.300 169 Q HN 0.081 nan 8.270 nan 0.000 0.427 170 L N 3.914 124.768 121.223 -0.615 0.000 2.710 170 L HA 0.386 4.667 4.340 -0.098 0.000 0.262 170 L C -1.131 175.513 176.870 -0.376 0.000 0.940 170 L CA 0.031 54.484 54.840 -0.645 0.000 0.944 170 L CB 1.959 43.322 42.059 -1.160 0.000 1.348 170 L HN 0.851 nan 8.230 nan 0.000 0.425 171 D N 3.324 123.634 120.400 -0.150 0.000 2.301 171 D HA 0.414 4.995 4.640 -0.098 0.000 0.206 171 D C 0.207 176.519 176.300 0.020 0.000 0.979 171 D CA 0.966 54.941 54.000 -0.042 0.000 0.874 171 D CB 1.131 41.933 40.800 0.003 0.000 0.968 171 D HN 0.543 nan 8.370 nan 0.000 0.510 172 A N 0.381 123.232 122.820 0.052 0.000 2.566 172 A HA 0.496 4.757 4.320 -0.098 0.000 0.297 172 A C -1.977 175.736 177.584 0.216 0.000 1.059 172 A CA -0.633 51.490 52.037 0.143 0.000 0.691 172 A CB 1.560 20.701 19.000 0.234 0.000 1.282 172 A HN -0.004 nan 8.150 nan 0.000 0.401 173 F N 2.347 122.326 119.950 0.049 0.000 2.493 173 F HA 0.711 5.173 4.527 -0.108 0.000 0.329 173 F C -1.118 174.750 175.800 0.113 0.000 1.126 173 F CA -1.008 57.025 58.000 0.055 0.000 0.937 173 F CB 1.945 40.961 39.000 0.027 0.000 1.146 173 F HN 0.402 nan 8.300 nan 0.000 0.442 174 V N 5.214 124.840 119.914 -0.479 0.000 2.540 174 V HA 0.930 4.991 4.120 -0.098 0.000 0.302 174 V C -0.642 175.079 176.094 -0.621 0.000 1.035 174 V CA -0.512 61.553 62.300 -0.392 0.000 0.873 174 V CB 1.184 32.941 31.823 -0.109 0.000 0.992 174 V HN 1.088 nan 8.190 nan 0.000 0.428 175 A N 3.036 125.579 122.820 -0.462 0.000 2.574 175 A HA 0.849 5.110 4.320 -0.098 0.000 0.297 175 A C -0.065 177.424 177.584 -0.158 0.000 1.062 175 A CA -0.085 51.757 52.037 -0.325 0.000 0.686 175 A CB 1.559 20.325 19.000 -0.391 0.000 1.285 175 A HN 1.185 nan 8.150 nan 0.000 0.403 176 G N -0.203 108.541 108.800 -0.093 0.000 2.527 176 G HA2 0.490 4.391 3.960 -0.098 0.000 0.248 176 G HA3 0.490 4.391 3.960 -0.098 0.000 0.248 176 G C 1.070 175.935 174.900 -0.058 0.000 1.231 176 G CA 0.174 45.235 45.100 -0.065 0.000 0.838 176 G HN 1.853 nan 8.290 nan 0.000 0.570 177 V N 0.485 120.360 119.914 -0.066 0.000 2.913 177 V HA 0.019 4.080 4.120 -0.098 0.000 0.260 177 V C 2.395 178.472 176.094 -0.029 0.000 1.098 177 V CA 1.808 64.070 62.300 -0.063 0.000 1.121 177 V CB -0.940 30.833 31.823 -0.083 0.000 0.714 177 V HN 0.719 nan 8.190 nan 0.000 0.487 178 G N 1.235 110.024 108.800 -0.019 0.000 2.509 178 G HA2 -0.179 3.722 3.960 -0.098 0.000 0.218 178 G HA3 -0.179 3.722 3.960 -0.098 0.000 0.218 178 G C 1.538 176.448 174.900 0.017 0.000 1.124 178 G CA 1.326 46.426 45.100 0.001 0.000 0.776 178 G HN 0.711 nan 8.290 nan 0.000 0.547 179 T N -2.175 112.388 114.554 0.016 0.000 3.129 179 T HA 0.384 4.675 4.350 -0.098 0.000 0.251 179 T C 2.047 176.771 174.700 0.040 0.000 1.117 179 T CA 0.907 63.029 62.100 0.037 0.000 1.034 179 T CB 0.024 68.920 68.868 0.046 0.000 0.968 179 T HN 0.793 nan 8.240 nan 0.000 0.526 180 G N 1.874 110.690 108.800 0.026 0.000 2.678 180 G HA2 -0.374 3.526 3.960 -0.098 0.000 0.362 180 G HA3 -0.374 3.526 3.960 -0.098 0.000 0.362 180 G C 1.393 176.323 174.900 0.049 0.000 1.169 180 G CA 0.677 45.795 45.100 0.030 0.000 0.933 180 G HN 1.000 nan 8.290 nan 0.000 0.587 181 G N -1.191 107.637 108.800 0.048 0.000 2.479 181 G HA2 0.023 3.924 3.960 -0.098 0.000 0.220 181 G HA3 0.023 3.924 3.960 -0.098 0.000 0.220 181 G C 1.790 176.731 174.900 0.068 0.000 1.115 181 G CA 2.228 47.361 45.100 0.055 0.000 0.757 181 G HN 0.837 nan 8.290 nan 0.000 0.560 182 T N 1.315 115.914 114.554 0.075 0.000 2.684 182 T HA -0.118 4.173 4.350 -0.098 0.000 0.267 182 T C 2.341 177.125 174.700 0.140 0.000 1.036 182 T CA 1.114 63.272 62.100 0.095 0.000 1.148 182 T CB -0.159 68.772 68.868 0.104 0.000 0.863 182 T HN 0.300 nan 8.240 nan 0.000 0.436 183 I N 1.072 121.740 120.570 0.163 0.000 2.099 183 I HA -0.219 3.892 4.170 -0.098 0.000 0.239 183 I C 2.762 178.990 176.117 0.184 0.000 1.066 183 I CA 1.356 62.799 61.300 0.238 0.000 1.324 183 I CB -0.861 37.234 38.000 0.158 0.000 1.037 183 I HN 0.265 nan 8.210 nan 0.000 0.401 184 T N 0.427 115.058 114.554 0.128 0.000 2.653 184 T HA -0.197 4.094 4.350 -0.098 0.000 0.268 184 T C 1.822 176.566 174.700 0.074 0.000 1.035 184 T CA 1.722 63.883 62.100 0.101 0.000 1.154 184 T CB -0.860 68.056 68.868 0.080 0.000 0.862 184 T HN 0.620 nan 8.240 nan 0.000 0.441 185 G N 0.606 109.443 108.800 0.062 0.000 2.408 185 G HA2 0.123 4.024 3.960 -0.098 0.000 0.215 185 G HA3 0.123 4.024 3.960 -0.098 0.000 0.215 185 G C 1.808 176.715 174.900 0.012 0.000 1.156 185 G CA 0.706 45.827 45.100 0.034 0.000 0.793 185 G HN 0.589 nan 8.290 nan 0.000 0.535 186 A N 0.914 123.742 122.820 0.014 0.000 1.969 186 A HA 0.217 4.478 4.320 -0.098 0.000 0.218 186 A C 2.636 180.161 177.584 -0.099 0.000 1.169 186 A CA 1.845 53.838 52.037 -0.074 0.000 0.635 186 A CB -0.857 18.058 19.000 -0.143 0.000 0.810 186 A HN 0.459 nan 8.150 nan 0.000 0.445 187 G N 0.109 108.904 108.800 -0.008 0.000 2.442 187 G HA2 -0.245 3.656 3.960 -0.098 0.000 0.219 187 G HA3 -0.245 3.656 3.960 -0.098 0.000 0.219 187 G C 1.639 176.535 174.900 -0.008 0.000 1.141 187 G CA 1.104 46.213 45.100 0.014 0.000 0.763 187 G HN 0.601 nan 8.290 nan 0.000 0.554 188 K N -0.008 120.386 120.400 -0.009 0.000 2.057 188 K HA -0.022 4.239 4.320 -0.098 0.000 0.207 188 K C 2.547 179.122 176.600 -0.041 0.000 1.049 188 K CA 1.163 57.439 56.287 -0.019 0.000 0.931 188 K CB -0.301 32.191 32.500 -0.013 0.000 0.714 188 K HN 0.239 nan 8.250 nan 0.000 0.440 189 V N 2.028 121.908 119.914 -0.056 0.000 2.307 189 V HA -0.211 3.850 4.120 -0.098 0.000 0.245 189 V C 2.278 178.311 176.094 -0.100 0.000 1.045 189 V CA 1.501 63.752 62.300 -0.081 0.000 1.024 189 V CB -0.485 31.286 31.823 -0.086 0.000 0.651 189 V HN 0.254 nan 8.190 nan 0.000 0.449 190 L N -0.415 120.760 121.223 -0.081 0.000 2.017 190 L HA -0.188 4.093 4.340 -0.098 0.000 0.208 190 L C 2.820 179.705 176.870 0.024 0.000 1.073 190 L CA 1.755 56.589 54.840 -0.010 0.000 0.745 190 L CB -0.663 41.372 42.059 -0.040 0.000 0.894 190 L HN 0.242 nan 8.230 nan 0.000 0.432 191 R N -0.004 120.497 120.500 0.002 0.000 2.120 191 R HA -0.163 4.118 4.340 -0.098 0.000 0.234 191 R C 2.089 178.369 176.300 -0.033 0.000 1.123 191 R CA 1.216 57.321 56.100 0.008 0.000 0.975 191 R CB -0.213 30.087 30.300 -0.000 0.000 0.866 191 R HN 0.489 nan 8.270 nan 0.000 0.446 192 E N 0.107 120.262 120.200 -0.074 0.000 2.152 192 E HA -0.084 4.207 4.350 -0.098 0.000 0.192 192 E C 1.824 178.322 176.600 -0.170 0.000 0.983 192 E CA 0.935 57.276 56.400 -0.099 0.000 0.818 192 E CB 0.111 29.755 29.700 -0.093 0.000 0.758 192 E HN 0.342 nan 8.360 nan 0.000 0.467 193 A N 0.287 122.929 122.820 -0.296 0.000 1.943 193 A HA -0.013 4.248 4.320 -0.098 0.000 0.213 193 A C 0.278 177.471 177.584 -0.651 0.000 1.181 193 A CA 0.603 52.298 52.037 -0.569 0.000 0.653 193 A CB 0.098 18.559 19.000 -0.899 0.000 0.833 193 A HN 0.183 nan 8.150 nan 0.000 0.451 194 Y N -0.771 119.505 120.300 -0.041 0.000 2.748 194 Y HA 0.353 4.842 4.550 -0.102 0.000 0.359 194 Y C -2.068 173.817 175.900 -0.025 0.000 1.030 194 Y CA -3.024 55.058 58.100 -0.030 0.000 1.169 194 Y CB 0.446 38.888 38.460 -0.031 0.000 1.127 194 Y HN 0.150 nan 8.280 nan 0.000 0.644 195 P HA -0.219 nan 4.420 nan 0.000 0.218 195 P C 0.790 178.117 177.300 0.046 0.000 1.152 195 P CA 1.697 64.819 63.100 0.035 0.000 0.857 195 P CB 0.455 32.164 31.700 0.015 0.000 0.787 196 N N -0.969 117.769 118.700 0.064 0.000 2.398 196 N HA 0.042 4.723 4.740 -0.098 0.000 0.188 196 N C 0.843 176.379 175.510 0.043 0.000 1.122 196 N CA -0.112 52.965 53.050 0.046 0.000 0.866 196 N CB -0.289 38.224 38.487 0.043 0.000 0.970 196 N HN 0.261 nan 8.380 nan 0.000 0.462 197 I N 1.455 122.065 120.570 0.067 0.000 2.752 197 I HA -0.098 4.013 4.170 -0.098 0.000 0.287 197 I C -0.028 176.090 176.117 0.001 0.000 1.188 197 I CA 0.268 61.596 61.300 0.046 0.000 1.427 197 I CB 0.493 38.546 38.000 0.088 0.000 1.365 197 I HN -0.254 nan 8.210 nan 0.000 0.585 198 K N 8.443 128.821 120.400 -0.036 0.000 2.206 198 K HA 0.534 4.795 4.320 -0.098 0.000 0.264 198 K C -0.851 175.580 176.600 -0.283 0.000 0.967 198 K CA -0.508 55.664 56.287 -0.191 0.000 0.844 198 K CB 1.824 34.196 32.500 -0.214 0.000 1.099 198 K HN 0.524 nan 8.250 nan 0.000 0.441 199 I N 3.700 124.069 120.570 -0.334 0.000 2.378 199 I HA 0.279 4.390 4.170 -0.098 0.000 0.291 199 I C -0.904 175.011 176.117 -0.338 0.000 0.992 199 I CA -0.993 60.208 61.300 -0.165 0.000 1.154 199 I CB 0.938 39.001 38.000 0.104 0.000 1.315 199 I HN 0.384 nan 8.210 nan 0.000 0.448 200 Y N 4.399 124.731 120.300 0.054 0.000 2.364 200 Y HA 0.649 5.141 4.550 -0.097 0.000 0.340 200 Y C 0.358 176.210 175.900 -0.079 0.000 0.975 200 Y CA -0.891 57.217 58.100 0.014 0.000 1.089 200 Y CB 1.880 40.329 38.460 -0.018 0.000 1.192 200 Y HN 0.555 nan 8.280 nan 0.000 0.454 201 A N 2.963 125.805 122.820 0.036 0.000 2.301 201 A HA 0.740 5.001 4.320 -0.098 0.000 0.312 201 A C -0.954 176.578 177.584 -0.088 0.000 1.182 201 A CA -0.612 51.347 52.037 -0.129 0.000 0.826 201 A CB 0.413 19.174 19.000 -0.398 0.000 1.134 201 A HN 0.548 nan 8.150 nan 0.000 0.501 202 V N 3.216 123.078 119.914 -0.087 0.000 2.435 202 V HA 0.538 4.598 4.120 -0.098 0.000 0.290 202 V C -0.034 176.018 176.094 -0.071 0.000 1.030 202 V CA -0.406 61.856 62.300 -0.064 0.000 0.881 202 V CB 1.207 32.998 31.823 -0.052 0.000 0.983 202 V HN 1.059 nan 8.190 nan 0.000 0.445 203 E N 5.105 125.268 120.200 -0.062 0.000 2.367 203 E HA 0.618 4.909 4.350 -0.098 0.000 0.273 203 E C -3.087 173.480 176.600 -0.056 0.000 0.903 203 E CA -2.494 53.869 56.400 -0.062 0.000 0.764 203 E CB 2.379 32.038 29.700 -0.070 0.000 1.252 203 E HN 0.326 nan 8.360 nan 0.000 0.446 204 P HA -0.074 nan 4.420 nan 0.000 0.265 204 P C 0.237 177.497 177.300 -0.067 0.000 1.187 204 P CA 0.438 63.498 63.100 -0.068 0.000 0.766 204 P CB 0.749 32.411 31.700 -0.063 0.000 0.820 205 A N 3.136 125.906 122.820 -0.083 0.000 1.930 205 A HA -0.118 4.143 4.320 -0.098 0.000 0.217 205 A C 0.925 178.469 177.584 -0.066 0.000 1.175 205 A CA 1.199 53.190 52.037 -0.076 0.000 0.627 205 A CB -0.863 18.079 19.000 -0.096 0.000 0.815 205 A HN 0.483 nan 8.150 nan 0.000 0.443 231 I N 0.955 121.519 120.570 -0.009 0.000 2.441 231 I HA 0.375 4.486 4.170 -0.098 0.000 0.295 231 I C 0.034 176.142 176.117 -0.016 0.000 0.994 231 I CA -1.325 59.968 61.300 -0.013 0.000 1.144 231 I CB 1.799 39.791 38.000 -0.014 0.000 1.314 231 I HN 0.087 nan 8.210 nan 0.000 0.445 232 L N 5.244 126.455 121.223 -0.020 0.000 2.455 232 L HA 0.116 4.397 4.340 -0.098 0.000 0.272 232 L C -0.066 176.782 176.870 -0.037 0.000 1.174 232 L CA 0.457 55.281 54.840 -0.026 0.000 0.869 232 L CB 0.279 42.320 42.059 -0.030 0.000 1.130 232 L HN 0.474 nan 8.230 nan 0.000 0.474 233 D N 2.140 122.518 120.400 -0.037 0.000 2.313 233 D HA 0.199 4.780 4.640 -0.098 0.000 0.239 233 D C 0.581 176.831 176.300 -0.084 0.000 1.142 233 D CA 0.188 54.160 54.000 -0.046 0.000 0.847 233 D CB 1.074 41.858 40.800 -0.027 0.000 1.082 233 D HN 0.657 nan 8.370 nan 0.000 0.480 234 T N -0.509 113.981 114.554 -0.108 0.000 3.129 234 T HA 0.047 4.338 4.350 -0.098 0.000 0.267 234 T C 1.555 176.152 174.700 -0.173 0.000 1.018 234 T CA 0.274 62.259 62.100 -0.192 0.000 0.903 234 T CB -0.258 68.503 68.868 -0.178 0.000 1.067 234 T HN 0.226 nan 8.240 nan 0.000 0.549 235 S N 1.742 117.385 115.700 -0.094 0.000 2.419 235 S HA -0.040 4.370 4.470 -0.098 0.000 0.233 235 S C 1.866 176.455 174.600 -0.018 0.000 1.016 235 S CA 0.525 58.694 58.200 -0.051 0.000 0.974 235 S CB -0.877 62.309 63.200 -0.024 0.000 0.786 235 S HN 0.595 nan 8.310 nan 0.000 0.492 236 I N 0.401 120.968 120.570 -0.004 0.000 2.226 236 I HA -0.043 4.068 4.170 -0.098 0.000 0.245 236 I C 0.859 177.105 176.117 0.216 0.000 1.100 236 I CA 1.001 62.373 61.300 0.120 0.000 1.374 236 I CB -0.303 37.824 38.000 0.211 0.000 1.057 236 I HN 0.572 nan 8.210 nan 0.000 0.413 237 Y N -2.516 117.788 120.300 0.006 0.000 2.558 237 Y HA 0.373 4.931 4.550 0.013 0.000 0.333 237 Y C -0.159 175.715 175.900 -0.044 0.000 1.125 237 Y CA -1.382 56.707 58.100 -0.018 0.000 1.039 237 Y CB 0.395 38.856 38.460 0.003 0.000 1.331 237 Y HN -0.169 nan 8.280 nan 0.000 0.456 238 D N 1.655 122.041 120.400 -0.023 0.000 2.201 238 D HA 0.228 4.809 4.640 -0.098 0.000 0.209 238 D C 0.507 176.848 176.300 0.070 0.000 0.961 238 D CA 1.460 55.405 54.000 -0.092 0.000 0.861 238 D CB 0.642 41.323 40.800 -0.199 0.000 0.997 238 D HN 0.827 nan 8.370 nan 0.000 0.486 239 G N -0.061 108.889 108.800 0.250 0.000 2.690 239 G HA2 0.478 4.379 3.960 -0.098 0.000 0.291 239 G HA3 0.478 4.379 3.960 -0.098 0.000 0.291 239 G C -1.395 173.768 174.900 0.438 0.000 1.403 239 G CA -0.397 44.950 45.100 0.412 0.000 0.864 239 G HN -0.067 nan 8.290 nan 0.000 0.480 240 V N 0.987 121.065 119.914 0.272 0.000 2.435 240 V HA 0.519 4.580 4.120 -0.098 0.000 0.290 240 V C -0.206 175.929 176.094 0.068 0.000 1.030 240 V CA -0.541 61.814 62.300 0.091 0.000 0.881 240 V CB 1.454 33.289 31.823 0.020 0.000 0.983 240 V HN 0.568 nan 8.190 nan 0.000 0.445 241 I N 4.107 124.687 120.570 0.016 0.000 2.389 241 I HA 0.389 4.500 4.170 -0.098 0.000 0.288 241 I C 0.279 176.382 176.117 -0.023 0.000 0.999 241 I CA -0.316 60.970 61.300 -0.024 0.000 1.129 241 I CB 2.209 40.163 38.000 -0.076 0.000 1.288 241 I HN 0.705 nan 8.210 nan 0.000 0.444 242 T N 3.632 118.176 114.554 -0.017 0.000 2.799 242 T HA 0.682 4.973 4.350 -0.098 0.000 0.286 242 T C -0.415 174.277 174.700 -0.014 0.000 0.973 242 T CA -0.671 61.415 62.100 -0.023 0.000 1.035 242 T CB 1.524 70.377 68.868 -0.025 0.000 0.932 242 T HN 0.209 nan 8.240 nan 0.000 0.469 243 V N 3.662 123.556 119.914 -0.034 0.000 2.531 243 V HA 0.524 4.585 4.120 -0.098 0.000 0.301 243 V C 0.839 176.860 176.094 -0.123 0.000 1.034 243 V CA -1.032 61.231 62.300 -0.060 0.000 0.865 243 V CB 1.813 33.620 31.823 -0.026 0.000 0.995 243 V HN 1.221 nan 8.190 nan 0.000 0.424 244 T N 0.538 114.990 114.554 -0.170 0.000 2.898 244 T HA 0.092 4.383 4.350 -0.098 0.000 0.301 244 T C 1.284 175.829 174.700 -0.258 0.000 1.049 244 T CA 0.274 62.258 62.100 -0.194 0.000 1.095 244 T CB 1.032 69.786 68.868 -0.190 0.000 0.976 244 T HN 0.651 nan 8.240 nan 0.000 0.539 245 T N 0.681 115.049 114.554 -0.310 0.000 2.803 245 T HA -0.109 4.182 4.350 -0.098 0.000 0.269 245 T C 1.697 175.998 174.700 -0.664 0.000 1.052 245 T CA 1.648 63.452 62.100 -0.495 0.000 1.136 245 T CB -0.324 68.191 68.868 -0.590 0.000 0.864 245 T HN 0.854 nan 8.240 nan 0.000 0.467 246 E N 0.880 120.798 120.200 -0.470 0.000 2.072 246 E HA -0.155 4.136 4.350 -0.098 0.000 0.191 246 E C 2.091 178.546 176.600 -0.243 0.000 0.985 246 E CA 1.054 57.242 56.400 -0.353 0.000 0.801 246 E CB 0.050 29.606 29.700 -0.240 0.000 0.750 246 E HN 0.583 nan 8.360 nan 0.000 0.452 247 E N 0.207 120.231 120.200 -0.293 0.000 2.072 247 E HA -0.175 4.116 4.350 -0.098 0.000 0.191 247 E C 2.033 178.470 176.600 -0.271 0.000 0.985 247 E CA 0.835 56.998 56.400 -0.395 0.000 0.801 247 E CB -0.118 29.137 29.700 -0.742 0.000 0.750 247 E HN 0.317 nan 8.360 nan 0.000 0.452 248 A N 1.242 123.944 122.820 -0.196 0.000 1.858 248 A HA -0.187 4.074 4.320 -0.098 0.000 0.216 248 A C 1.912 179.559 177.584 0.105 0.000 1.190 248 A CA 1.200 53.212 52.037 -0.042 0.000 0.617 248 A CB -0.736 18.241 19.000 -0.038 0.000 0.827 248 A HN 0.148 nan 8.150 nan 0.000 0.443 249 F N 0.276 120.128 119.950 -0.164 0.000 2.091 249 F HA -0.184 4.284 4.527 -0.099 0.000 0.299 249 F C 2.910 178.631 175.800 -0.132 0.000 1.103 249 F CA 0.518 58.409 58.000 -0.181 0.000 1.228 249 F CB -1.311 37.576 39.000 -0.187 0.000 0.984 249 F HN 0.293 nan 8.300 nan 0.000 0.477 250 A N -0.080 122.800 122.820 0.101 0.000 1.883 250 A HA -0.110 4.151 4.320 -0.098 0.000 0.217 250 A C 2.489 180.107 177.584 0.056 0.000 1.186 250 A CA 2.315 54.380 52.037 0.048 0.000 0.624 250 A CB -1.321 17.686 19.000 0.011 0.000 0.822 250 A HN 0.319 nan 8.150 nan 0.000 0.444 251 A N -0.391 122.467 122.820 0.063 0.000 1.898 251 A HA 0.208 4.469 4.320 -0.098 0.000 0.216 251 A C 2.512 180.147 177.584 0.085 0.000 1.181 251 A CA 2.052 54.142 52.037 0.088 0.000 0.620 251 A CB -1.010 18.062 19.000 0.121 0.000 0.819 251 A HN 1.082 nan 8.150 nan 0.000 0.442 252 A N -0.258 122.606 122.820 0.073 0.000 1.930 252 A HA -0.130 4.130 4.320 -0.098 0.000 0.217 252 A C 2.229 179.905 177.584 0.154 0.000 1.175 252 A CA 1.485 53.579 52.037 0.096 0.000 0.627 252 A CB -0.417 18.597 19.000 0.024 0.000 0.815 252 A HN 0.541 nan 8.150 nan 0.000 0.443 253 R N -1.085 119.479 120.500 0.105 0.000 2.092 253 R HA -0.057 4.224 4.340 -0.098 0.000 0.231 253 R C 2.499 178.884 176.300 0.141 0.000 1.119 253 R CA 1.444 57.643 56.100 0.166 0.000 0.970 253 R CB -0.244 30.094 30.300 0.064 0.000 0.864 253 R HN 0.536 nan 8.270 nan 0.000 0.440 254 R N 0.454 121.014 120.500 0.100 0.000 2.066 254 R HA -0.059 4.222 4.340 -0.098 0.000 0.232 254 R C 2.154 178.502 176.300 0.080 0.000 1.131 254 R CA 1.407 57.556 56.100 0.082 0.000 0.955 254 R CB -0.180 30.160 30.300 0.067 0.000 0.851 254 R HN 0.212 nan 8.270 nan 0.000 0.432 255 A N 0.556 123.430 122.820 0.089 0.000 1.972 255 A HA -0.087 4.174 4.320 -0.098 0.000 0.219 255 A C 2.264 179.900 177.584 0.086 0.000 1.169 255 A CA 1.613 53.700 52.037 0.084 0.000 0.635 255 A CB -0.595 18.463 19.000 0.097 0.000 0.810 255 A HN 0.522 nan 8.150 nan 0.000 0.446 256 A N -0.322 122.561 122.820 0.105 0.000 1.873 256 A HA -0.113 4.148 4.320 -0.098 0.000 0.215 256 A C 2.280 179.891 177.584 0.045 0.000 1.186 256 A CA 1.405 53.483 52.037 0.069 0.000 0.616 256 A CB -0.432 18.607 19.000 0.065 0.000 0.823 256 A HN 0.512 nan 8.150 nan 0.000 0.442 257 R N -0.398 120.141 120.500 0.066 0.000 2.066 257 R HA -0.097 4.183 4.340 -0.098 0.000 0.232 257 R C 1.883 178.205 176.300 0.037 0.000 1.131 257 R CA 1.701 57.832 56.100 0.052 0.000 0.955 257 R CB -0.240 30.103 30.300 0.071 0.000 0.851 257 R HN 0.666 nan 8.270 nan 0.000 0.432 258 E N -0.507 119.718 120.200 0.042 0.000 2.400 258 E HA -0.041 4.250 4.350 -0.098 0.000 0.195 258 E C 0.981 177.597 176.600 0.027 0.000 1.012 258 E CA 0.423 56.841 56.400 0.031 0.000 0.875 258 E CB 0.503 30.221 29.700 0.030 0.000 0.859 258 E HN 0.288 nan 8.360 nan 0.000 0.498 259 E N -0.704 119.517 120.200 0.035 0.000 2.571 259 E HA 0.105 4.396 4.350 -0.098 0.000 0.222 259 E C 1.000 177.625 176.600 0.042 0.000 0.904 259 E CA 0.502 56.922 56.400 0.034 0.000 1.157 259 E CB 1.515 31.238 29.700 0.039 0.000 1.158 259 E HN 0.247 nan 8.360 nan 0.000 0.540 260 G N 2.402 111.227 108.800 0.041 0.000 2.143 260 G HA2 -0.271 3.630 3.960 -0.098 0.000 0.248 260 G HA3 -0.271 3.630 3.960 -0.098 0.000 0.248 260 G C 0.246 175.185 174.900 0.066 0.000 0.991 260 G CA 0.307 45.428 45.100 0.036 0.000 0.689 260 G HN 0.246 nan 8.290 nan 0.000 0.522 261 I N 0.538 121.163 120.570 0.092 0.000 2.330 261 I HA 0.403 4.514 4.170 -0.098 0.000 0.286 261 I C 0.073 176.274 176.117 0.140 0.000 1.025 261 I CA -0.819 60.580 61.300 0.165 0.000 1.197 261 I CB 1.407 39.509 38.000 0.170 0.000 1.358 261 I HN 0.056 nan 8.210 nan 0.000 0.467 262 L N 7.410 128.679 121.223 0.077 0.000 2.287 262 L HA 0.610 4.891 4.340 -0.098 0.000 0.280 262 L C 0.379 177.275 176.870 0.044 0.000 1.055 262 L CA 0.194 55.029 54.840 -0.009 0.000 0.863 262 L CB 0.512 42.455 42.059 -0.192 0.000 1.245 262 L HN 0.563 nan 8.230 nan 0.000 0.432 263 G N 2.151 111.080 108.800 0.215 0.000 2.601 263 G HA2 0.623 4.524 3.960 -0.098 0.000 0.317 263 G HA3 0.623 4.524 3.960 -0.098 0.000 0.317 263 G C -0.096 174.948 174.900 0.241 0.000 1.246 263 G CA -0.347 44.901 45.100 0.247 0.000 1.012 263 G HN 0.734 nan 8.290 nan 0.000 0.494 264 G N -1.408 107.485 108.800 0.155 0.000 2.535 264 G HA2 0.379 4.280 3.960 -0.098 0.000 0.282 264 G HA3 0.379 4.280 3.960 -0.098 0.000 0.282 264 G C 1.022 175.791 174.900 -0.219 0.000 1.350 264 G CA -0.584 44.434 45.100 -0.137 0.000 1.039 264 G HN 0.456 nan 8.290 nan 0.000 0.509 265 I N 0.385 120.721 120.570 -0.391 0.000 2.179 265 I HA -0.206 3.905 4.170 -0.098 0.000 0.242 265 I C 3.095 179.153 176.117 -0.098 0.000 1.088 265 I CA 1.945 63.137 61.300 -0.180 0.000 1.357 265 I CB -0.233 37.703 38.000 -0.106 0.000 1.051 265 I HN 0.514 nan 8.210 nan 0.000 0.409 266 S N -0.340 115.282 115.700 -0.131 0.000 2.419 266 S HA -0.164 4.247 4.470 -0.098 0.000 0.235 266 S C 2.039 176.627 174.600 -0.021 0.000 1.019 266 S CA 1.524 59.687 58.200 -0.062 0.000 0.982 266 S CB -0.589 62.579 63.200 -0.053 0.000 0.789 266 S HN 0.369 nan 8.310 nan 0.000 0.490 267 S N 1.698 117.395 115.700 -0.005 0.000 2.368 267 S HA 0.100 4.511 4.470 -0.098 0.000 0.224 267 S C 2.146 176.776 174.600 0.049 0.000 1.029 267 S CA 0.957 59.186 58.200 0.049 0.000 0.988 267 S CB -1.069 62.196 63.200 0.108 0.000 0.838 267 S HN 0.766 nan 8.310 nan 0.000 0.462 268 G N 1.403 110.224 108.800 0.036 0.000 2.422 268 G HA2 -0.069 3.832 3.960 -0.098 0.000 0.218 268 G HA3 -0.069 3.832 3.960 -0.098 0.000 0.218 268 G C 1.541 176.474 174.900 0.054 0.000 1.146 268 G CA 0.917 46.047 45.100 0.051 0.000 0.769 268 G HN 0.561 nan 8.290 nan 0.000 0.547 269 A N 1.260 124.095 122.820 0.026 0.000 1.877 269 A HA 0.255 4.516 4.320 -0.098 0.000 0.216 269 A C 2.838 180.447 177.584 0.043 0.000 1.186 269 A CA 2.306 54.357 52.037 0.023 0.000 0.620 269 A CB -0.865 18.126 19.000 -0.015 0.000 0.822 269 A HN 0.789 nan 8.150 nan 0.000 0.443 270 A N -0.081 122.750 122.820 0.018 0.000 1.902 270 A HA -0.095 4.166 4.320 -0.098 0.000 0.217 270 A C 2.128 179.719 177.584 0.013 0.000 1.181 270 A CA 1.562 53.598 52.037 -0.001 0.000 0.623 270 A CB -0.634 18.359 19.000 -0.011 0.000 0.818 270 A HN 0.510 nan 8.150 nan 0.000 0.443 271 I N -1.448 119.147 120.570 0.042 0.000 2.179 271 I HA -0.279 3.832 4.170 -0.098 0.000 0.242 271 I C 2.529 178.671 176.117 0.041 0.000 1.088 271 I CA 1.896 63.223 61.300 0.045 0.000 1.357 271 I CB -0.521 37.520 38.000 0.067 0.000 1.051 271 I HN 0.564 nan 8.210 nan 0.000 0.409 272 H N 1.174 120.233 119.070 -0.019 0.000 2.319 272 H HA -0.156 4.339 4.556 -0.100 0.000 0.299 272 H C 2.171 177.468 175.328 -0.051 0.000 1.092 272 H CA 1.918 57.948 56.048 -0.031 0.000 1.302 272 H CB -0.069 29.673 29.762 -0.034 0.000 1.373 272 H HN 0.294 nan 8.280 nan 0.000 0.497 273 A N 0.876 123.663 122.820 -0.054 0.000 1.877 273 A HA -0.107 4.154 4.320 -0.098 0.000 0.216 273 A C 2.646 180.128 177.584 -0.169 0.000 1.186 273 A CA 1.946 53.900 52.037 -0.138 0.000 0.620 273 A CB -1.455 17.502 19.000 -0.073 0.000 0.822 273 A HN 0.635 nan 8.150 nan 0.000 0.443 274 A N -0.356 122.405 122.820 -0.099 0.000 1.940 274 A HA -0.059 4.202 4.320 -0.098 0.000 0.219 274 A C 2.177 179.707 177.584 -0.090 0.000 1.176 274 A CA 1.554 53.549 52.037 -0.069 0.000 0.631 274 A CB -0.588 18.399 19.000 -0.022 0.000 0.814 274 A HN 0.488 nan 8.150 nan 0.000 0.446 275 L N -0.788 120.363 121.223 -0.119 0.000 2.056 275 L HA -0.175 4.106 4.340 -0.098 0.000 0.207 275 L C 2.620 179.389 176.870 -0.168 0.000 1.078 275 L CA 1.822 56.588 54.840 -0.124 0.000 0.749 275 L CB -0.463 41.525 42.059 -0.119 0.000 0.901 275 L HN 0.496 nan 8.230 nan 0.000 0.433 276 K N 0.474 120.715 120.400 -0.265 0.000 1.991 276 K HA -0.177 4.084 4.320 -0.098 0.000 0.212 276 K C 2.024 178.510 176.600 -0.190 0.000 1.049 276 K CA 1.791 57.922 56.287 -0.261 0.000 0.932 276 K CB -0.115 32.181 32.500 -0.341 0.000 0.717 276 K HN 0.041 nan 8.250 nan 0.000 0.441 277 V N 1.467 121.255 119.914 -0.209 0.000 2.392 277 V HA -0.269 3.792 4.120 -0.098 0.000 0.249 277 V C 2.481 178.529 176.094 -0.076 0.000 1.059 277 V CA 2.009 64.202 62.300 -0.178 0.000 1.051 277 V CB -0.799 30.907 31.823 -0.196 0.000 0.658 277 V HN 0.545 nan 8.190 nan 0.000 0.455 278 A N -0.332 122.450 122.820 -0.063 0.000 1.933 278 A HA -0.239 4.022 4.320 -0.098 0.000 0.218 278 A C 2.292 179.856 177.584 -0.033 0.000 1.175 278 A CA 1.940 53.959 52.037 -0.030 0.000 0.628 278 A CB -0.405 18.576 19.000 -0.031 0.000 0.814 278 A HN 0.561 nan 8.150 nan 0.000 0.444 279 K N -0.565 119.803 120.400 -0.054 0.000 2.097 279 K HA -0.135 4.126 4.320 -0.098 0.000 0.205 279 K C 2.154 178.735 176.600 -0.033 0.000 1.050 279 K CA 1.215 57.476 56.287 -0.044 0.000 0.938 279 K CB -0.070 32.396 32.500 -0.058 0.000 0.718 279 K HN 0.542 nan 8.250 nan 0.000 0.442 280 E N 1.516 121.692 120.200 -0.039 0.000 2.047 280 E HA -0.152 4.139 4.350 -0.098 0.000 0.191 280 E C 1.991 178.589 176.600 -0.003 0.000 0.987 280 E CA 1.041 57.427 56.400 -0.024 0.000 0.799 280 E CB -0.033 29.647 29.700 -0.032 0.000 0.752 280 E HN 0.256 nan 8.360 nan 0.000 0.449 281 L N 0.151 121.377 121.223 0.004 0.000 2.046 281 L HA -0.064 4.217 4.340 -0.098 0.000 0.208 281 L C 1.553 178.430 176.870 0.013 0.000 1.077 281 L CA 0.943 55.794 54.840 0.020 0.000 0.747 281 L CB -0.767 41.312 42.059 0.032 0.000 0.896 281 L HN 0.353 nan 8.230 nan 0.000 0.432 282 G N -0.122 108.681 108.800 0.005 0.000 2.796 282 G HA2 -0.240 3.661 3.960 -0.098 0.000 0.571 282 G HA3 -0.240 3.661 3.960 -0.098 0.000 0.571 282 G C -0.461 174.443 174.900 0.008 0.000 1.370 282 G CA -0.619 44.483 45.100 0.003 0.000 0.856 282 G HN 0.169 nan 8.290 nan 0.000 0.538 283 K N 0.343 120.747 120.400 0.006 0.000 2.494 283 K HA 0.350 4.611 4.320 -0.098 0.000 0.273 283 K C 1.627 178.236 176.600 0.016 0.000 0.970 283 K CA 1.516 57.809 56.287 0.009 0.000 0.963 283 K CB 0.123 32.627 32.500 0.007 0.000 0.913 283 K HN 2.280 nan 8.250 nan 0.000 0.502 284 G N 1.029 109.841 108.800 0.021 0.000 2.234 284 G HA2 -0.235 3.666 3.960 -0.098 0.000 0.260 284 G HA3 -0.235 3.666 3.960 -0.098 0.000 0.260 284 G C 0.009 174.928 174.900 0.030 0.000 0.987 284 G CA 0.175 45.290 45.100 0.025 0.000 0.625 284 G HN 0.440 nan 8.290 nan 0.000 0.532 285 K N 0.349 120.768 120.400 0.031 0.000 2.132 285 K HA 0.708 4.969 4.320 -0.098 0.000 0.241 285 K C 0.116 176.750 176.600 0.056 0.000 1.000 285 K CA -0.337 55.970 56.287 0.034 0.000 0.911 285 K CB 1.140 33.658 32.500 0.031 0.000 1.093 285 K HN 0.298 nan 8.250 nan 0.000 0.460 286 K N 0.602 121.034 120.400 0.053 0.000 2.482 286 K HA 0.448 4.709 4.320 -0.098 0.000 0.251 286 K C -1.192 175.460 176.600 0.088 0.000 0.936 286 K CA -0.704 55.645 56.287 0.102 0.000 0.791 286 K CB 2.177 34.716 32.500 0.065 0.000 1.213 286 K HN 0.157 nan 8.250 nan 0.000 0.428 287 V N 3.853 123.859 119.914 0.154 0.000 2.656 287 V HA 0.520 4.581 4.120 -0.098 0.000 0.307 287 V C -0.932 175.284 176.094 0.204 0.000 1.051 287 V CA -0.967 61.417 62.300 0.141 0.000 0.893 287 V CB 1.907 33.790 31.823 0.100 0.000 0.999 287 V HN 0.654 nan 8.190 nan 0.000 0.426 288 L N 3.851 125.191 121.223 0.195 0.000 2.385 288 L HA 0.976 5.257 4.340 -0.098 0.000 0.273 288 L C -0.286 176.703 176.870 0.199 0.000 0.990 288 L CA -0.193 54.785 54.840 0.230 0.000 0.821 288 L CB 1.708 43.894 42.059 0.213 0.000 1.279 288 L HN 0.809 nan 8.230 nan 0.000 0.412 289 A N 5.194 128.091 122.820 0.129 0.000 2.413 289 A HA 0.738 4.999 4.320 -0.098 0.000 0.307 289 A C -1.055 176.559 177.584 0.050 0.000 1.087 289 A CA -0.686 51.361 52.037 0.016 0.000 0.750 289 A CB 1.322 20.320 19.000 -0.004 0.000 1.296 289 A HN 0.527 nan 8.150 nan 0.000 0.423 290 I N 2.468 123.033 120.570 -0.008 0.000 2.395 290 I HA 0.218 4.329 4.170 -0.098 0.000 0.289 290 I C -0.483 175.654 176.117 0.033 0.000 1.023 290 I CA -0.360 60.966 61.300 0.043 0.000 1.350 290 I CB 0.984 39.012 38.000 0.047 0.000 1.409 290 I HN 0.324 nan 8.210 nan 0.000 0.507 291 I N 9.667 130.262 120.570 0.042 0.000 2.337 291 I HA 0.230 4.341 4.170 -0.098 0.000 0.285 291 I C -1.516 174.660 176.117 0.098 0.000 1.041 291 I CA -2.312 59.035 61.300 0.079 0.000 1.199 291 I CB 1.019 39.069 38.000 0.083 0.000 1.370 291 I HN 0.253 nan 8.210 nan 0.000 0.470 292 P HA -0.068 nan 4.420 nan 0.000 0.217 292 P C 0.177 177.607 177.300 0.216 0.000 1.150 292 P CA 1.119 64.300 63.100 0.136 0.000 0.832 292 P CB 0.390 32.153 31.700 0.105 0.000 0.787 293 S N -3.143 112.742 115.700 0.308 0.000 2.656 293 S HA 0.351 4.762 4.470 -0.098 0.000 0.273 293 S C -1.098 173.766 174.600 0.440 0.000 1.168 293 S CA -1.036 57.400 58.200 0.393 0.000 0.817 293 S CB 0.909 64.353 63.200 0.406 0.000 1.146 293 S HN -0.124 nan 8.310 nan 0.000 0.475 294 N N -0.431 118.414 118.700 0.242 0.000 2.473 294 N HA 0.318 4.998 4.740 -0.098 0.000 0.291 294 N C 1.316 176.891 175.510 0.107 0.000 1.083 294 N CA 0.152 53.131 53.050 -0.119 0.000 0.951 294 N CB 1.654 39.844 38.487 -0.495 0.000 1.164 294 N HN 0.904 nan 8.380 nan 0.000 0.480 295 G N 1.918 110.771 108.800 0.089 0.000 2.479 295 G HA2 -0.263 3.638 3.960 -0.098 0.000 0.220 295 G HA3 -0.263 3.638 3.960 -0.098 0.000 0.220 295 G C 1.068 176.060 174.900 0.154 0.000 1.115 295 G CA 0.574 45.855 45.100 0.301 0.000 0.757 295 G HN 0.826 nan 8.290 nan 0.000 0.560 296 E N 0.183 120.358 120.200 -0.042 0.000 2.265 296 E HA -0.125 4.166 4.350 -0.098 0.000 0.196 296 E C 2.303 178.844 176.600 -0.099 0.000 0.996 296 E CA 0.473 56.828 56.400 -0.077 0.000 0.832 296 E CB -0.093 29.536 29.700 -0.119 0.000 0.756 296 E HN 0.480 nan 8.360 nan 0.000 0.491 297 R N -0.796 119.586 120.500 -0.197 0.000 2.310 297 R HA -0.019 4.262 4.340 -0.098 0.000 0.202 297 R C 0.029 175.918 176.300 -0.685 0.000 0.933 297 R CA 0.359 56.177 56.100 -0.469 0.000 1.054 297 R CB 0.289 30.196 30.300 -0.655 0.000 0.985 297 R HN 0.194 nan 8.270 nan 0.000 0.489 298 Y N -0.793 119.538 120.300 0.052 0.000 2.721 298 Y HA 0.218 4.709 4.550 -0.098 0.000 0.251 298 Y C 0.720 176.660 175.900 0.068 0.000 1.136 298 Y CA -0.477 57.653 58.100 0.050 0.000 1.142 298 Y CB 0.499 38.982 38.460 0.039 0.000 1.212 298 Y HN -0.063 nan 8.280 nan 0.000 0.565 299 L N -0.115 121.197 121.223 0.149 0.000 2.456 299 L HA -0.133 4.148 4.340 -0.098 0.000 0.224 299 L C 2.060 178.990 176.870 0.100 0.000 1.148 299 L CA 1.610 56.535 54.840 0.141 0.000 0.825 299 L CB -0.182 41.923 42.059 0.076 0.000 0.937 299 L HN 0.363 nan 8.230 nan 0.000 0.450 300 S N -2.181 113.566 115.700 0.078 0.000 2.556 300 S HA 0.018 4.429 4.470 -0.098 0.000 0.216 300 S C 1.010 175.642 174.600 0.053 0.000 0.970 300 S CA -0.024 58.210 58.200 0.057 0.000 0.912 300 S CB -0.483 62.742 63.200 0.042 0.000 0.790 300 S HN 0.443 nan 8.310 nan 0.000 0.504 301 T N -0.566 114.025 114.554 0.060 0.000 2.824 301 T HA 0.489 4.780 4.350 -0.098 0.000 0.277 301 T C -2.157 172.509 174.700 -0.056 0.000 0.975 301 T CA -1.564 60.551 62.100 0.025 0.000 0.966 301 T CB 0.563 69.452 68.868 0.035 0.000 1.054 301 T HN -0.057 nan 8.240 nan 0.000 0.533 302 P HA 0.100 nan 4.420 nan 0.000 0.237 302 P C 1.517 178.488 177.300 -0.548 0.000 1.178 302 P CA -0.136 62.875 63.100 -0.148 0.000 0.766 302 P CB -0.130 31.615 31.700 0.075 0.000 0.876 303 L N -0.352 120.372 121.223 -0.832 0.000 1.971 303 L HA -0.159 4.122 4.340 -0.098 0.000 0.215 303 L C 1.161 177.371 176.870 -1.099 0.000 1.072 303 L CA 2.140 56.141 54.840 -1.398 0.000 0.758 303 L CB -1.409 39.959 42.059 -1.152 0.000 0.889 303 L HN -0.039 nan 8.230 nan 0.000 0.433 304 Y N -0.478 119.615 120.300 -0.346 0.000 2.751 304 Y HA 0.390 4.881 4.550 -0.098 0.000 0.289 304 Y C 0.609 176.388 175.900 -0.202 0.000 1.110 304 Y CA -0.690 57.264 58.100 -0.244 0.000 1.251 304 Y CB -0.579 37.881 38.460 0.001 0.000 1.178 304 Y HN 0.321 nan 8.280 nan 0.000 0.540 305 Q N 0.712 120.377 119.800 -0.226 0.000 2.286 305 Q HA 0.378 4.659 4.340 -0.098 0.000 0.257 305 Q C -1.419 174.418 176.000 -0.272 0.000 0.941 305 Q CA -0.009 55.734 55.803 -0.099 0.000 0.912 305 Q CB 0.585 29.265 28.738 -0.097 0.000 1.192 305 Q HN 0.243 nan 8.270 nan 0.000 0.410 306 F N 1.006 120.965 119.950 0.014 0.000 2.598 306 F HA 0.318 4.786 4.527 -0.098 0.000 0.327 306 F C 0.264 176.071 175.800 0.012 0.000 1.057 306 F CA -0.928 57.081 58.000 0.015 0.000 0.957 306 F CB 1.510 40.521 39.000 0.017 0.000 1.278 306 F HN 0.532 nan 8.300 nan 0.000 0.484 307 E N 0.976 121.307 120.200 0.219 0.000 2.383 307 E HA 0.350 4.641 4.350 -0.098 0.000 0.264 307 E C -1.430 175.240 176.600 0.118 0.000 1.050 307 E CA -0.083 56.391 56.400 0.124 0.000 0.896 307 E CB 0.732 30.490 29.700 0.095 0.000 0.982 307 E HN 0.685 nan 8.360 nan 0.000 0.424 308 D N 0.000 120.445 120.400 0.075 0.000 6.856 308 D HA 0.000 4.581 4.640 -0.098 0.000 0.175 308 D CA 0.000 54.031 54.000 0.051 0.000 0.868 308 D CB 0.000 40.827 40.800 0.045 0.000 0.688 308 D HN 0.000 nan 8.370 nan 0.000 0.683