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 2wb1_1_Y DATA FIRST_RESID 11 DATA SEQUENCE SYLEEKVKQA SNILPQKIVE DLKNLISNKE VLVTRDEIDK IFDLAIKEYS DATA SEQUENCE EGLIAPGEAI GIVAAQSVGE PGTQXXXXXX XXXXXXXXXX XLGLPRLIEI DATA SEQUENCE VDAKKVPSTP MMTIYLTDEY KHDKEKALEV ARKLEYTKIE NVVSSTSIDI DATA SEQUENCE ASMSIILQLD NEMLKDKGVT VDDVKKAINR LKLGEFVIDE SEGTTLNISF DATA SEQUENCE ANIDSIAALF KLRDKILNTK IKGIKGIKRA IVQKKGDEYI ILTDGSNLSG DATA SEQUENCE VLSVKGVDIA KVETNNIREI EEVFGIEAAR EIIIREISKV LAEQGLDVDM DATA SEQUENCE RHILLVADVM TRTGVVRQIG RHGVTGEKNS VLARAAFEVT VKHLLDAAAR DATA SEQUENCE GDVEEFKGVV ENIIIGHPIK LGTGMVELTM RPIL 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.511 174.600 -0.149 0.000 1.055 11 S CA 0.000 58.060 58.200 -0.233 0.000 1.107 11 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 12 Y N 1.015 121.303 120.300 -0.019 0.000 2.716 12 Y HA -0.308 4.242 4.550 -0.000 0.000 0.483 12 Y C 0.997 176.881 175.900 -0.027 0.000 1.075 12 Y CA 1.578 59.666 58.100 -0.020 0.000 2.997 12 Y CB -1.213 37.235 38.460 -0.020 0.000 0.987 12 Y HN 0.441 nan 8.280 nan 0.000 0.578 13 L N 0.701 122.004 121.223 0.133 0.000 3.062 13 L HA 0.231 4.571 4.340 -0.000 0.000 0.255 13 L C 1.316 178.179 176.870 -0.011 0.000 1.274 13 L CA 0.456 55.318 54.840 0.037 0.000 1.047 13 L CB 0.541 42.603 42.059 0.005 0.000 1.402 13 L HN 0.219 nan 8.230 nan 0.000 0.550 14 E N 0.698 120.892 120.200 -0.010 0.000 2.077 14 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 14 E C 1.911 178.496 176.600 -0.025 0.000 0.989 14 E CA 1.616 58.001 56.400 -0.026 0.000 0.800 14 E CB 0.162 29.843 29.700 -0.031 0.000 0.746 14 E HN 0.518 nan 8.360 nan 0.000 0.452 15 E N 0.734 120.926 120.200 -0.014 0.000 2.063 15 E HA -0.390 3.960 4.350 -0.000 0.000 0.221 15 E C 2.066 178.652 176.600 -0.024 0.000 1.052 15 E CA 2.148 58.542 56.400 -0.009 0.000 0.891 15 E CB -0.284 29.420 29.700 0.005 0.000 0.792 15 E HN 0.191 nan 8.360 nan 0.000 0.482 16 K N 0.022 120.393 120.400 -0.049 0.000 2.097 16 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 16 K C 2.231 178.746 176.600 -0.141 0.000 1.050 16 K CA 1.035 57.263 56.287 -0.098 0.000 0.938 16 K CB -0.121 32.270 32.500 -0.182 0.000 0.718 16 K HN 0.195 nan 8.250 nan 0.000 0.442 17 V N 1.424 121.260 119.914 -0.130 0.000 2.295 17 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 17 V C 1.758 177.817 176.094 -0.058 0.000 1.049 17 V CA 1.859 64.089 62.300 -0.116 0.000 1.024 17 V CB -0.217 31.553 31.823 -0.089 0.000 0.648 17 V HN 0.314 nan 8.190 nan 0.000 0.447 18 K N -0.781 119.597 120.400 -0.036 0.000 2.211 18 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 18 K C 2.230 178.831 176.600 0.001 0.000 1.050 18 K CA 1.707 57.986 56.287 -0.014 0.000 0.945 18 K CB -0.100 32.394 32.500 -0.010 0.000 0.732 18 K HN 0.577 nan 8.250 nan 0.000 0.451 19 Q N -0.278 119.524 119.800 0.004 0.000 2.163 19 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 19 Q C 1.818 177.856 176.000 0.064 0.000 0.954 19 Q CA 0.899 56.722 55.803 0.034 0.000 0.851 19 Q CB 0.163 28.929 28.738 0.046 0.000 0.928 19 Q HN 0.314 nan 8.270 nan 0.000 0.459 20 A N 0.143 122.990 122.820 0.046 0.000 2.067 20 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 20 A C 1.864 179.497 177.584 0.081 0.000 1.156 20 A CA 1.095 53.200 52.037 0.113 0.000 0.683 20 A CB -0.107 18.882 19.000 -0.018 0.000 0.808 20 A HN 0.400 nan 8.150 nan 0.000 0.455 21 S N -0.809 114.910 115.700 0.032 0.000 2.671 21 S HA 0.077 4.547 4.470 -0.000 0.000 0.220 21 S C 0.971 175.590 174.600 0.032 0.000 0.951 21 S CA 0.545 58.762 58.200 0.029 0.000 0.932 21 S CB -0.219 62.987 63.200 0.009 0.000 0.777 21 S HN 0.465 nan 8.310 nan 0.000 0.508 22 N N 0.904 119.630 118.700 0.042 0.000 2.317 22 N HA 0.265 5.005 4.740 -0.000 0.000 0.199 22 N C 0.971 176.507 175.510 0.043 0.000 1.145 22 N CA 0.090 53.162 53.050 0.037 0.000 0.882 22 N CB 0.108 38.614 38.487 0.032 0.000 1.113 22 N HN 0.284 nan 8.380 nan 0.000 0.486 23 I N 0.790 121.397 120.570 0.062 0.000 3.444 23 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 23 I C 1.587 177.735 176.117 0.052 0.000 1.302 23 I CA 0.515 61.851 61.300 0.060 0.000 1.368 23 I CB -0.879 37.171 38.000 0.083 0.000 1.048 23 I HN 0.165 nan 8.210 nan 0.000 0.487 24 L N 1.741 122.995 121.223 0.051 0.000 2.130 24 L HA 0.036 4.376 4.340 -0.000 0.000 0.200 24 L C -0.419 176.468 176.870 0.028 0.000 1.075 24 L CA 1.164 56.029 54.840 0.042 0.000 0.768 24 L CB -1.182 40.904 42.059 0.044 0.000 0.933 24 L HN 0.090 nan 8.230 nan 0.000 0.451 25 P HA -0.128 nan 4.420 nan 0.000 0.239 25 P C 0.856 178.164 177.300 0.014 0.000 1.184 25 P CA 0.935 64.045 63.100 0.016 0.000 0.760 25 P CB 0.099 31.808 31.700 0.014 0.000 0.884 26 Q N 0.464 120.274 119.800 0.017 0.000 1.994 26 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 26 Q C 0.959 176.964 176.000 0.008 0.000 0.976 26 Q CA 1.042 56.852 55.803 0.012 0.000 0.828 26 Q CB -0.163 28.584 28.738 0.015 0.000 0.894 26 Q HN 0.150 nan 8.270 nan 0.000 0.432 27 K N 1.919 122.325 120.400 0.009 0.000 3.277 27 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 27 K C -0.321 176.282 176.600 0.004 0.000 1.182 27 K CA -0.116 56.173 56.287 0.003 0.000 1.219 27 K CB -1.178 31.323 32.500 0.001 0.000 1.373 27 K HN 0.303 nan 8.250 nan 0.000 0.392 28 I N 0.675 121.248 120.570 0.005 0.000 3.457 28 I HA -0.279 3.891 4.170 -0.000 0.000 0.323 28 I C 1.479 177.599 176.117 0.004 0.000 1.156 28 I CA 0.100 61.404 61.300 0.005 0.000 1.834 28 I CB -0.490 37.512 38.000 0.003 0.000 1.201 28 I HN 0.010 nan 8.210 nan 0.000 0.423 29 V N 0.695 120.614 119.914 0.008 0.000 3.085 29 V HA 0.224 4.344 4.120 -0.000 0.000 0.245 29 V C 0.985 177.083 176.094 0.006 0.000 1.114 29 V CA 0.877 63.181 62.300 0.007 0.000 1.108 29 V CB -0.161 31.669 31.823 0.012 0.000 0.798 29 V HN 0.948 nan 8.190 nan 0.000 0.471 30 E N 0.425 120.629 120.200 0.007 0.000 2.658 30 E HA -0.336 4.014 4.350 -0.000 0.000 0.312 30 E C 0.930 177.533 176.600 0.006 0.000 1.337 30 E CA 1.315 57.718 56.400 0.005 0.000 1.216 30 E CB -1.890 27.812 29.700 0.003 0.000 1.843 30 E HN 0.528 nan 8.360 nan 0.000 0.577 31 D N 0.280 120.683 120.400 0.004 0.000 2.311 31 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 31 D C 1.837 178.140 176.300 0.006 0.000 0.972 31 D CA 1.552 55.554 54.000 0.004 0.000 0.887 31 D CB -0.052 40.750 40.800 0.003 0.000 0.915 31 D HN 0.311 nan 8.370 nan 0.000 0.497 32 L N 0.129 121.356 121.223 0.007 0.000 2.109 32 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 32 L C 2.515 179.392 176.870 0.012 0.000 1.086 32 L CA 1.143 55.989 54.840 0.010 0.000 0.760 32 L CB -0.602 41.464 42.059 0.012 0.000 0.910 32 L HN 0.164 nan 8.230 nan 0.000 0.437 33 K N 0.758 121.166 120.400 0.013 0.000 2.034 33 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 33 K C 1.568 178.174 176.600 0.009 0.000 1.051 33 K CA 2.312 58.607 56.287 0.014 0.000 0.931 33 K CB -0.761 31.747 32.500 0.015 0.000 0.715 33 K HN 0.318 nan 8.250 nan 0.000 0.446 34 N N 1.105 119.809 118.700 0.007 0.000 2.018 34 N HA -0.153 4.587 4.740 -0.000 0.000 0.196 34 N C 1.861 177.373 175.510 0.003 0.000 1.043 34 N CA 1.790 54.842 53.050 0.004 0.000 0.856 34 N CB -0.293 38.196 38.487 0.003 0.000 1.042 34 N HN 0.082 nan 8.380 nan 0.000 0.423 35 L N 0.473 121.698 121.223 0.004 0.000 2.376 35 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 35 L C 1.792 178.664 176.870 0.004 0.000 1.133 35 L CA 0.420 55.262 54.840 0.003 0.000 0.816 35 L CB -0.210 41.852 42.059 0.004 0.000 0.933 35 L HN 0.271 nan 8.230 nan 0.000 0.449 36 I N -1.549 119.024 120.570 0.006 0.000 2.277 36 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 36 I C 2.737 178.854 176.117 0.000 0.000 1.094 36 I CA 1.009 62.313 61.300 0.006 0.000 1.393 36 I CB -0.296 37.712 38.000 0.012 0.000 1.078 36 I HN 0.129 nan 8.210 nan 0.000 0.417 37 S N 1.116 116.815 115.700 -0.002 0.000 2.359 37 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 37 S C 1.909 176.504 174.600 -0.008 0.000 1.035 37 S CA 1.788 59.983 58.200 -0.009 0.000 1.018 37 S CB -0.359 62.835 63.200 -0.010 0.000 0.876 37 S HN 0.373 nan 8.310 nan 0.000 0.448 38 N N 1.195 119.892 118.700 -0.005 0.000 2.060 38 N HA -0.120 4.620 4.740 -0.000 0.000 0.195 38 N C 1.599 177.106 175.510 -0.004 0.000 1.028 38 N CA 1.429 54.476 53.050 -0.005 0.000 0.861 38 N CB -0.360 38.126 38.487 -0.002 0.000 1.029 38 N HN 0.481 nan 8.380 nan 0.000 0.428 39 K N 0.301 120.699 120.400 -0.003 0.000 2.366 39 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 39 K C 1.720 178.318 176.600 -0.003 0.000 1.044 39 K CA 0.467 56.754 56.287 -0.002 0.000 0.973 39 K CB 0.192 32.693 32.500 0.001 0.000 0.767 39 K HN 0.240 nan 8.250 nan 0.000 0.475 40 E N -0.197 119.999 120.200 -0.007 0.000 2.012 40 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 40 E C 1.833 178.427 176.600 -0.010 0.000 0.977 40 E CA 1.183 57.577 56.400 -0.010 0.000 0.832 40 E CB 0.061 29.750 29.700 -0.018 0.000 0.790 40 E HN -0.081 nan 8.360 nan 0.000 0.466 41 V N 1.300 121.206 119.914 -0.014 0.000 2.214 41 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 41 V C 2.460 178.547 176.094 -0.012 0.000 1.047 41 V CA 1.809 64.100 62.300 -0.015 0.000 0.998 41 V CB -0.792 31.019 31.823 -0.019 0.000 0.633 41 V HN 0.277 nan 8.190 nan 0.000 0.446 42 L N -0.001 121.216 121.223 -0.011 0.000 2.013 42 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 42 L C 1.293 178.159 176.870 -0.007 0.000 1.073 42 L CA 1.115 55.950 54.840 -0.009 0.000 0.753 42 L CB -0.381 41.674 42.059 -0.008 0.000 0.890 42 L HN 0.235 nan 8.230 nan 0.000 0.432 43 V N 0.881 120.792 119.914 -0.005 0.000 2.096 43 V HA 0.087 4.207 4.120 -0.000 0.000 0.259 43 V C -0.165 175.928 176.094 -0.002 0.000 1.420 43 V CA -0.154 62.144 62.300 -0.003 0.000 1.336 43 V CB -1.141 30.681 31.823 -0.001 0.000 1.394 43 V HN 0.551 nan 8.190 nan 0.000 0.494 44 T N 1.670 116.223 114.554 -0.002 0.000 2.626 44 T HA -0.197 4.153 4.350 -0.000 0.000 0.494 44 T C 0.272 174.974 174.700 0.003 0.000 0.803 44 T CA 0.112 62.212 62.100 0.001 0.000 2.618 44 T CB -0.857 68.013 68.868 0.002 0.000 1.693 44 T HN 0.625 nan 8.240 nan 0.000 0.539 45 R N 2.401 122.903 120.500 0.003 0.000 2.351 45 R HA 0.212 4.552 4.340 -0.000 0.000 0.318 45 R C -0.620 175.690 176.300 0.017 0.000 1.055 45 R CA 0.296 56.399 56.100 0.006 0.000 0.968 45 R CB 0.218 30.520 30.300 0.003 0.000 0.974 45 R HN 0.592 nan 8.270 nan 0.000 0.439 46 D N 4.270 124.678 120.400 0.013 0.000 2.445 46 D HA 0.097 4.737 4.640 -0.000 0.000 0.236 46 D C 0.140 176.445 176.300 0.007 0.000 1.315 46 D CA -0.128 53.881 54.000 0.016 0.000 0.924 46 D CB 0.984 41.792 40.800 0.013 0.000 1.447 46 D HN 0.652 nan 8.370 nan 0.000 0.532 47 E N 0.874 121.077 120.200 0.005 0.000 3.769 47 E HA 0.116 4.466 4.350 -0.000 0.000 0.265 47 E C 1.526 178.121 176.600 -0.008 0.000 1.260 47 E CA -0.212 56.186 56.400 -0.003 0.000 1.835 47 E CB 0.945 30.639 29.700 -0.011 0.000 1.819 47 E HN 0.229 nan 8.360 nan 0.000 0.824 48 I N 1.088 121.645 120.570 -0.022 0.000 4.473 48 I HA -0.440 3.730 4.170 -0.000 0.000 0.062 48 I C 0.797 176.901 176.117 -0.022 0.000 0.603 48 I CA 2.522 63.803 61.300 -0.033 0.000 0.966 48 I CB -1.065 36.921 38.000 -0.024 0.000 0.870 48 I HN 0.169 nan 8.210 nan 0.000 0.168 49 D N 0.234 120.641 120.400 0.012 0.000 2.379 49 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 49 D C 1.561 177.898 176.300 0.062 0.000 1.065 49 D CA 0.418 54.452 54.000 0.057 0.000 0.848 49 D CB 0.221 41.049 40.800 0.046 0.000 0.949 49 D HN 0.449 nan 8.370 nan 0.000 0.509 50 K N 0.194 120.611 120.400 0.029 0.000 2.323 50 K HA 0.133 4.453 4.320 -0.000 0.000 0.197 50 K C 1.568 178.184 176.600 0.025 0.000 1.043 50 K CA 0.049 56.353 56.287 0.029 0.000 0.997 50 K CB 0.694 33.202 32.500 0.013 0.000 0.807 50 K HN 0.049 nan 8.250 nan 0.000 0.497 51 I N 1.237 121.797 120.570 -0.016 0.000 2.091 51 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 51 I C 1.773 177.892 176.117 0.002 0.000 1.061 51 I CA 1.870 63.125 61.300 -0.074 0.000 1.317 51 I CB -0.623 37.243 38.000 -0.224 0.000 1.031 51 I HN 0.140 nan 8.210 nan 0.000 0.401 52 F N 0.450 120.405 119.950 0.010 0.000 2.716 52 F HA -0.128 4.399 4.527 0.000 0.000 0.301 52 F C 1.653 177.458 175.800 0.007 0.000 1.210 52 F CA -0.049 57.957 58.000 0.010 0.000 1.422 52 F CB 0.012 39.017 39.000 0.009 0.000 1.073 52 F HN 0.217 nan 8.300 nan 0.000 0.525 53 D N -0.819 119.687 120.400 0.177 0.000 2.526 53 D HA 0.028 4.668 4.640 -0.000 0.000 0.293 53 D C 2.089 178.434 176.300 0.075 0.000 1.081 53 D CA 0.348 54.408 54.000 0.099 0.000 0.924 53 D CB -0.050 40.784 40.800 0.058 0.000 1.498 53 D HN 0.075 nan 8.370 nan 0.000 0.497 54 L N 0.812 122.072 121.223 0.063 0.000 1.989 54 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 54 L C 2.553 179.463 176.870 0.067 0.000 1.071 54 L CA 1.559 56.429 54.840 0.049 0.000 0.749 54 L CB -0.734 41.343 42.059 0.031 0.000 0.890 54 L HN 0.096 nan 8.230 nan 0.000 0.431 55 A N 0.743 123.614 122.820 0.086 0.000 2.024 55 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 55 A C 1.720 179.378 177.584 0.123 0.000 1.164 55 A CA 1.302 53.402 52.037 0.105 0.000 0.643 55 A CB -0.901 18.177 19.000 0.130 0.000 0.806 55 A HN 0.605 nan 8.150 nan 0.000 0.451 56 I N -3.317 117.331 120.570 0.130 0.000 3.184 56 I HA 0.441 4.611 4.170 -0.000 0.000 0.311 56 I C -0.114 176.076 176.117 0.122 0.000 1.243 56 I CA -0.052 61.319 61.300 0.118 0.000 1.393 56 I CB -0.043 38.016 38.000 0.098 0.000 1.471 56 I HN -0.150 nan 8.210 nan 0.000 0.540 57 K N 1.571 122.040 120.400 0.114 0.000 3.163 57 K HA 0.293 4.613 4.320 -0.000 0.000 0.186 57 K C 0.292 176.963 176.600 0.118 0.000 1.111 57 K CA -0.002 56.362 56.287 0.128 0.000 0.918 57 K CB 0.561 33.111 32.500 0.084 0.000 1.059 57 K HN 0.258 nan 8.250 nan 0.000 0.558 58 E N -0.688 119.585 120.200 0.123 0.000 2.478 58 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 58 E C 0.491 177.123 176.600 0.053 0.000 1.045 58 E CA 0.215 56.655 56.400 0.067 0.000 0.868 58 E CB -0.008 29.710 29.700 0.031 0.000 0.885 58 E HN 0.374 nan 8.360 nan 0.000 0.505 59 Y N 0.897 121.203 120.300 0.009 0.000 2.228 59 Y HA -0.292 4.258 4.550 -0.000 0.000 0.285 59 Y C 2.148 178.051 175.900 0.006 0.000 1.178 59 Y CA 1.829 59.933 58.100 0.007 0.000 1.202 59 Y CB -0.006 38.459 38.460 0.007 0.000 0.974 59 Y HN 0.101 nan 8.280 nan 0.000 0.527 60 S N -1.760 114.021 115.700 0.135 0.000 2.517 60 S HA -0.009 4.461 4.470 -0.000 0.000 0.214 60 S C 1.698 176.318 174.600 0.034 0.000 0.991 60 S CA 0.210 58.455 58.200 0.076 0.000 0.906 60 S CB 0.193 63.436 63.200 0.072 0.000 0.789 60 S HN 0.348 nan 8.310 nan 0.000 0.513 61 E N 2.501 122.713 120.200 0.021 0.000 2.086 61 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 61 E C 1.152 177.739 176.600 -0.021 0.000 0.975 61 E CA 0.372 56.773 56.400 0.001 0.000 0.813 61 E CB -0.508 29.193 29.700 0.002 0.000 0.768 61 E HN 0.533 nan 8.360 nan 0.000 0.457 62 G N 1.710 110.481 108.800 -0.049 0.000 2.563 62 G HA2 0.313 4.273 3.960 -0.000 0.000 0.295 62 G HA3 0.313 4.273 3.960 -0.000 0.000 0.295 62 G C -0.320 174.545 174.900 -0.058 0.000 0.874 62 G CA 0.064 45.117 45.100 -0.077 0.000 1.642 62 G HN 0.137 nan 8.290 nan 0.000 0.483 63 L N 2.960 124.162 121.223 -0.034 0.000 2.722 63 L HA 0.286 4.626 4.340 -0.000 0.000 0.244 63 L C -1.011 175.852 176.870 -0.012 0.000 1.023 63 L CA -0.363 54.465 54.840 -0.019 0.000 0.988 63 L CB 0.594 42.651 42.059 -0.003 0.000 1.245 63 L HN 0.418 nan 8.230 nan 0.000 0.508 64 I N 0.712 121.274 120.570 -0.014 0.000 3.493 64 I HA 0.973 5.143 4.170 -0.000 0.000 0.315 64 I C -0.560 175.552 176.117 -0.008 0.000 1.202 64 I CA -0.867 60.427 61.300 -0.009 0.000 0.943 64 I CB 1.953 39.946 38.000 -0.011 0.000 1.349 64 I HN 0.237 nan 8.210 nan 0.000 0.480 65 A N 1.276 124.093 122.820 -0.004 0.000 2.500 65 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 65 A C -3.001 174.582 177.584 -0.002 0.000 1.048 65 A CA -0.936 51.098 52.037 -0.004 0.000 0.791 65 A CB 0.670 19.669 19.000 -0.001 0.000 1.309 65 A HN 0.468 nan 8.150 nan 0.000 0.397 66 P HA 0.639 nan 4.420 nan 0.000 0.282 66 P C 0.859 178.157 177.300 -0.003 0.000 1.249 66 P CA 0.973 64.071 63.100 -0.004 0.000 0.806 66 P CB 1.634 33.331 31.700 -0.005 0.000 0.984 67 G N 1.021 109.819 108.800 -0.003 0.000 2.424 67 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.207 67 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.207 67 G C 0.001 174.900 174.900 -0.002 0.000 1.061 67 G CA -0.467 44.630 45.100 -0.004 0.000 0.657 67 G HN 0.599 nan 8.290 nan 0.000 0.508 68 E N 1.404 121.604 120.200 0.001 0.000 2.608 68 E HA 0.312 4.662 4.350 -0.000 0.000 0.259 68 E C 0.696 177.298 176.600 0.003 0.000 0.951 68 E CA 0.713 57.115 56.400 0.003 0.000 0.945 68 E CB 0.867 30.573 29.700 0.010 0.000 0.916 68 E HN 0.909 nan 8.360 nan 0.000 0.477 69 A N 5.358 128.178 122.820 0.001 0.000 3.091 69 A HA 0.041 4.361 4.320 -0.000 0.000 0.264 69 A C 1.496 179.082 177.584 0.003 0.000 1.673 69 A CA -0.441 51.596 52.037 -0.001 0.000 1.362 69 A CB -0.713 18.283 19.000 -0.006 0.000 1.137 69 A HN 0.580 nan 8.150 nan 0.000 0.617 70 I N -0.607 119.970 120.570 0.013 0.000 2.335 70 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 70 I C 1.728 177.856 176.117 0.019 0.000 1.129 70 I CA 2.077 63.394 61.300 0.028 0.000 1.402 70 I CB -1.953 36.077 38.000 0.050 0.000 1.069 70 I HN 0.331 nan 8.210 nan 0.000 0.424 71 G N 2.334 111.140 108.800 0.009 0.000 2.556 71 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 71 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 71 G C 1.692 176.583 174.900 -0.014 0.000 1.156 71 G CA 1.362 46.462 45.100 -0.001 0.000 0.766 71 G HN 0.441 nan 8.290 nan 0.000 0.583 72 I N 1.276 121.836 120.570 -0.017 0.000 2.406 72 I HA -0.069 4.101 4.170 -0.000 0.000 0.249 72 I C 3.101 179.192 176.117 -0.043 0.000 1.122 72 I CA 1.210 62.495 61.300 -0.027 0.000 1.431 72 I CB -0.756 37.231 38.000 -0.021 0.000 1.087 72 I HN 0.237 nan 8.210 nan 0.000 0.424 73 V N -0.133 119.756 119.914 -0.042 0.000 2.453 73 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 73 V C 2.715 178.704 176.094 -0.175 0.000 1.048 73 V CA 1.380 63.633 62.300 -0.079 0.000 1.049 73 V CB -1.488 30.309 31.823 -0.042 0.000 0.672 73 V HN 0.237 nan 8.190 nan 0.000 0.457 74 A N 1.184 123.933 122.820 -0.119 0.000 1.851 74 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 74 A C 2.580 180.084 177.584 -0.133 0.000 1.195 74 A CA 2.950 54.899 52.037 -0.147 0.000 0.622 74 A CB -1.377 17.651 19.000 0.046 0.000 0.831 74 A HN 0.992 nan 8.150 nan 0.000 0.444 75 A N -0.983 121.797 122.820 -0.068 0.000 1.873 75 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 75 A C 2.162 179.708 177.584 -0.064 0.000 1.193 75 A CA 2.144 54.150 52.037 -0.051 0.000 0.629 75 A CB -0.766 18.212 19.000 -0.036 0.000 0.826 75 A HN 0.667 nan 8.150 nan 0.000 0.447 76 Q N -0.205 119.548 119.800 -0.078 0.000 1.975 76 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 76 Q C 2.449 178.390 176.000 -0.099 0.000 0.990 76 Q CA 2.412 58.170 55.803 -0.074 0.000 0.845 76 Q CB -0.299 28.397 28.738 -0.070 0.000 0.913 76 Q HN 0.848 nan 8.270 nan 0.000 0.420 77 S N -0.482 115.112 115.700 -0.176 0.000 2.537 77 S HA -0.080 4.390 4.470 -0.000 0.000 0.240 77 S C 1.636 176.151 174.600 -0.141 0.000 0.981 77 S CA 0.928 59.005 58.200 -0.205 0.000 0.948 77 S CB 0.171 63.129 63.200 -0.403 0.000 0.759 77 S HN 0.230 nan 8.310 nan 0.000 0.531 78 V N 0.577 120.428 119.914 -0.105 0.000 3.621 78 V HA 0.395 4.515 4.120 -0.000 0.000 0.263 78 V C 1.922 178.005 176.094 -0.017 0.000 1.272 78 V CA 0.982 63.264 62.300 -0.031 0.000 1.080 78 V CB 0.075 31.897 31.823 -0.001 0.000 0.816 78 V HN 0.558 nan 8.190 nan 0.000 0.451 79 G N -0.875 107.909 108.800 -0.027 0.000 2.486 79 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.210 79 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.210 79 G C 1.360 176.254 174.900 -0.011 0.000 1.168 79 G CA 0.715 45.808 45.100 -0.013 0.000 0.820 79 G HN 0.437 nan 8.290 nan 0.000 0.544 80 E N 1.648 121.836 120.200 -0.020 0.000 2.114 80 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 80 E C -0.098 176.497 176.600 -0.008 0.000 1.008 80 E CA 1.551 57.942 56.400 -0.016 0.000 0.810 80 E CB -0.976 28.710 29.700 -0.024 0.000 0.739 80 E HN 0.280 nan 8.360 nan 0.000 0.456 81 P HA -0.103 nan 4.420 nan 0.000 0.211 81 P C 1.547 178.849 177.300 0.003 0.000 1.179 81 P CA 2.118 65.219 63.100 0.001 0.000 0.910 81 P CB -0.703 31.000 31.700 0.006 0.000 0.785 82 G N -0.118 108.684 108.800 0.004 0.000 2.869 82 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.240 82 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.240 82 G C 1.667 176.570 174.900 0.005 0.000 1.143 82 G CA 3.110 48.213 45.100 0.005 0.000 0.749 82 G HN 0.446 nan 8.290 nan 0.000 0.646 83 T N -0.906 113.651 114.554 0.004 0.000 2.778 83 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 83 T C 1.515 176.217 174.700 0.004 0.000 1.050 83 T CA 1.735 63.838 62.100 0.004 0.000 1.137 83 T CB -0.331 68.538 68.868 0.002 0.000 0.860 83 T HN 0.603 nan 8.240 nan 0.000 0.468 103 G N -0.772 108.031 108.800 0.004 0.000 2.637 103 G HA2 0.169 4.129 3.960 -0.000 0.000 0.112 103 G HA3 0.169 4.129 3.960 -0.000 0.000 0.112 103 G C -0.284 174.619 174.900 0.006 0.000 1.181 103 G CA 0.121 45.224 45.100 0.005 0.000 1.150 103 G HN 0.053 nan 8.290 nan 0.000 0.561 104 L N 1.562 122.788 121.223 0.006 0.000 2.046 104 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 104 L C -0.351 176.523 176.870 0.007 0.000 1.077 104 L CA 2.633 57.477 54.840 0.007 0.000 0.747 104 L CB -1.458 40.605 42.059 0.007 0.000 0.896 104 L HN 0.243 nan 8.230 nan 0.000 0.432 105 P HA -0.122 nan 4.420 nan 0.000 0.223 105 P C 1.389 178.691 177.300 0.004 0.000 1.151 105 P CA 1.070 64.173 63.100 0.005 0.000 0.787 105 P CB -0.106 31.596 31.700 0.003 0.000 0.788 106 R N -0.389 120.113 120.500 0.003 0.000 2.193 106 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 106 R C 1.995 178.297 176.300 0.004 0.000 1.055 106 R CA 0.743 56.844 56.100 0.002 0.000 0.995 106 R CB -1.242 29.059 30.300 0.001 0.000 0.893 106 R HN 0.142 nan 8.270 nan 0.000 0.459 107 L N -0.222 121.004 121.223 0.006 0.000 2.068 107 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 107 L C 1.901 178.777 176.870 0.011 0.000 1.076 107 L CA 1.134 55.979 54.840 0.009 0.000 0.753 107 L CB -0.114 41.951 42.059 0.010 0.000 0.910 107 L HN 0.231 nan 8.230 nan 0.000 0.439 108 I N -0.272 120.305 120.570 0.011 0.000 2.226 108 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 108 I C 2.325 178.449 176.117 0.012 0.000 1.100 108 I CA 1.274 62.582 61.300 0.014 0.000 1.374 108 I CB -0.441 37.568 38.000 0.014 0.000 1.057 108 I HN 0.331 nan 8.210 nan 0.000 0.413 109 E N 1.106 121.310 120.200 0.006 0.000 2.019 109 E HA -0.308 4.042 4.350 -0.000 0.000 0.208 109 E C 2.268 178.869 176.600 0.002 0.000 1.030 109 E CA 2.064 58.464 56.400 0.001 0.000 0.856 109 E CB -0.328 29.371 29.700 -0.003 0.000 0.781 109 E HN 0.476 nan 8.360 nan 0.000 0.471 110 I N 0.590 121.162 120.570 0.002 0.000 2.236 110 I HA -0.250 3.920 4.170 -0.000 0.000 0.249 110 I C 2.220 178.343 176.117 0.010 0.000 1.102 110 I CA 1.134 62.435 61.300 0.003 0.000 1.365 110 I CB 0.032 38.033 38.000 0.002 0.000 1.051 110 I HN -0.003 nan 8.210 nan 0.000 0.420 111 V N 0.899 120.822 119.914 0.014 0.000 3.444 111 V HA -0.100 4.019 4.120 -0.000 0.000 0.271 111 V C 0.239 176.351 176.094 0.031 0.000 1.188 111 V CA 1.513 63.826 62.300 0.022 0.000 1.168 111 V CB -0.795 31.041 31.823 0.022 0.000 0.810 111 V HN 0.464 nan 8.190 nan 0.000 0.500 112 D N -0.746 119.668 120.400 0.024 0.000 2.720 112 D HA 0.559 5.199 4.640 -0.000 0.000 0.285 112 D C 1.077 177.375 176.300 -0.003 0.000 1.359 112 D CA 0.765 54.781 54.000 0.027 0.000 0.818 112 D CB 1.090 41.905 40.800 0.024 0.000 1.108 112 D HN 0.298 nan 8.370 nan 0.000 0.474 113 A N 1.284 124.108 122.820 0.006 0.000 3.386 113 A HA -0.371 3.949 4.320 -0.000 0.000 0.340 113 A C 0.718 178.283 177.584 -0.032 0.000 1.797 113 A CA 1.656 53.684 52.037 -0.015 0.000 0.939 113 A CB -1.421 17.547 19.000 -0.054 0.000 1.453 113 A HN 0.362 nan 8.150 nan 0.000 0.623 114 K N -0.753 119.610 120.400 -0.061 0.000 6.244 114 K HA -0.172 4.148 4.320 -0.000 0.000 0.672 114 K C 0.448 177.025 176.600 -0.038 0.000 1.917 114 K CA 1.594 57.851 56.287 -0.050 0.000 1.561 114 K CB -0.461 32.020 32.500 -0.032 0.000 1.816 114 K HN 0.807 nan 8.250 nan 0.000 0.310 115 K N 1.929 122.304 120.400 -0.040 0.000 2.211 115 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 115 K C 0.230 176.815 176.600 -0.024 0.000 1.050 115 K CA 1.463 57.733 56.287 -0.028 0.000 0.945 115 K CB 0.196 32.680 32.500 -0.026 0.000 0.732 115 K HN 0.442 nan 8.250 nan 0.000 0.451 116 V N 1.315 121.213 119.914 -0.026 0.000 2.350 116 V HA 0.456 4.576 4.120 -0.000 0.000 0.285 116 V C -2.653 173.429 176.094 -0.020 0.000 1.014 116 V CA -2.424 59.862 62.300 -0.023 0.000 0.831 116 V CB 1.000 32.809 31.823 -0.023 0.000 1.000 116 V HN -0.006 nan 8.190 nan 0.000 0.433 117 P HA 0.456 nan 4.420 nan 0.000 0.282 117 P C -0.244 177.047 177.300 -0.014 0.000 1.259 117 P CA -0.276 62.815 63.100 -0.015 0.000 0.826 117 P CB 1.268 32.959 31.700 -0.015 0.000 1.064 118 S N -0.004 115.690 115.700 -0.010 0.000 2.545 118 S HA 0.284 4.754 4.470 -0.000 0.000 0.275 118 S C -0.098 174.498 174.600 -0.007 0.000 1.299 118 S CA -0.082 58.113 58.200 -0.008 0.000 1.048 118 S CB -0.585 62.611 63.200 -0.006 0.000 0.938 118 S HN 0.643 nan 8.310 nan 0.000 0.496 119 T N 0.982 115.532 114.554 -0.007 0.000 3.580 119 T HA -0.095 4.255 4.350 -0.000 0.000 0.402 119 T C -2.833 171.863 174.700 -0.007 0.000 0.765 119 T CA -0.419 61.678 62.100 -0.005 0.000 2.064 119 T CB -2.092 66.774 68.868 -0.002 0.000 1.724 119 T HN 0.458 nan 8.240 nan 0.000 0.719 120 P HA 0.496 nan 4.420 nan 0.000 0.280 120 P C 0.104 177.398 177.300 -0.009 0.000 1.300 120 P CA -0.133 62.959 63.100 -0.012 0.000 0.785 120 P CB 0.529 32.219 31.700 -0.017 0.000 0.874 121 M N 3.359 122.954 119.600 -0.008 0.000 2.598 121 M HA 0.626 5.106 4.480 -0.000 0.000 0.317 121 M C -0.110 176.189 176.300 -0.002 0.000 1.179 121 M CA -0.589 54.710 55.300 -0.001 0.000 0.936 121 M CB 2.209 34.812 32.600 0.003 0.000 1.713 121 M HN 0.117 nan 8.290 nan 0.000 0.460 122 M N 1.277 120.882 119.600 0.008 0.000 2.446 122 M HA 0.454 4.934 4.480 -0.000 0.000 0.294 122 M C -0.805 175.519 176.300 0.038 0.000 1.158 122 M CA -0.783 54.525 55.300 0.013 0.000 0.899 122 M CB 2.709 35.317 32.600 0.012 0.000 1.687 122 M HN 0.766 nan 8.290 nan 0.000 0.455 123 T N 0.665 115.254 114.554 0.059 0.000 2.779 123 T HA 0.738 5.088 4.350 -0.000 0.000 0.280 123 T C -0.660 174.149 174.700 0.182 0.000 0.987 123 T CA -0.769 61.404 62.100 0.122 0.000 0.966 123 T CB 0.915 69.885 68.868 0.170 0.000 0.933 123 T HN 0.449 nan 8.240 nan 0.000 0.442 124 I N 3.740 124.423 120.570 0.188 0.000 2.389 124 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 124 I C -0.716 175.565 176.117 0.273 0.000 0.999 124 I CA -1.256 60.168 61.300 0.207 0.000 1.129 124 I CB 0.860 38.929 38.000 0.114 0.000 1.288 124 I HN 0.678 nan 8.210 nan 0.000 0.444 125 Y N 5.623 125.942 120.300 0.031 0.000 2.335 125 Y HA 0.426 4.976 4.550 -0.000 0.000 0.323 125 Y C 0.541 176.468 175.900 0.045 0.000 1.224 125 Y CA -0.891 57.227 58.100 0.030 0.000 1.241 125 Y CB 1.353 39.826 38.460 0.022 0.000 1.235 125 Y HN 0.343 nan 8.280 nan 0.000 0.492 126 L N 3.233 124.537 121.223 0.135 0.000 2.825 126 L HA 0.239 4.579 4.340 -0.000 0.000 0.236 126 L C -0.069 176.881 176.870 0.134 0.000 1.301 126 L CA -0.403 54.513 54.840 0.127 0.000 0.977 126 L CB -0.756 41.365 42.059 0.103 0.000 1.300 126 L HN 1.038 nan 8.230 nan 0.000 0.486 127 T N -3.419 111.220 114.554 0.141 0.000 0.541 127 T HA -0.286 4.064 4.350 -0.000 0.000 0.774 127 T C 0.593 175.307 174.700 0.024 0.000 0.992 127 T CA 0.810 62.974 62.100 0.106 0.000 4.077 127 T CB -0.386 68.584 68.868 0.169 0.000 2.303 127 T HN 0.357 nan 8.240 nan 0.000 0.398 128 D N 1.174 121.562 120.400 -0.020 0.000 2.277 128 D HA 0.300 4.940 4.640 -0.000 0.000 0.208 128 D C 1.036 177.256 176.300 -0.132 0.000 0.962 128 D CA 1.311 55.280 54.000 -0.051 0.000 0.865 128 D CB 0.093 40.873 40.800 -0.034 0.000 0.939 128 D HN 0.652 nan 8.370 nan 0.000 0.510 129 E N -2.116 117.887 120.200 -0.328 0.000 2.428 129 E HA 0.363 4.713 4.350 -0.000 0.000 0.259 129 E C -0.422 175.858 176.600 -0.534 0.000 0.930 129 E CA -0.778 55.301 56.400 -0.535 0.000 0.823 129 E CB 0.950 30.101 29.700 -0.916 0.000 1.403 129 E HN 0.047 nan 8.360 nan 0.000 0.415 130 Y N -1.777 118.564 120.300 0.068 0.000 4.899 130 Y HA -0.364 4.186 4.550 -0.000 0.000 0.241 130 Y C 1.310 177.241 175.900 0.052 0.000 0.976 130 Y CA 1.045 59.180 58.100 0.058 0.000 1.952 130 Y CB -1.059 37.426 38.460 0.041 0.000 1.496 130 Y HN 0.359 nan 8.280 nan 0.000 0.545 131 K N -0.270 120.163 120.400 0.055 0.000 2.284 131 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 131 K C 1.481 178.014 176.600 -0.111 0.000 1.048 131 K CA 0.833 57.086 56.287 -0.056 0.000 0.987 131 K CB 0.016 32.383 32.500 -0.221 0.000 0.800 131 K HN 0.525 nan 8.250 nan 0.000 0.486 132 H N -0.367 118.753 119.070 0.083 0.000 2.497 132 H HA 0.033 4.589 4.556 -0.000 0.000 0.282 132 H C -0.026 175.430 175.328 0.212 0.000 1.003 132 H CA 0.401 56.478 56.048 0.050 0.000 1.307 132 H CB 0.122 29.881 29.762 -0.005 0.000 1.437 132 H HN 0.161 nan 8.280 nan 0.000 0.544 133 D N 0.987 121.582 120.400 0.325 0.000 2.350 133 D HA 0.040 4.680 4.640 -0.000 0.000 0.249 133 D C 1.035 177.478 176.300 0.239 0.000 1.119 133 D CA -0.037 54.121 54.000 0.263 0.000 0.886 133 D CB 1.346 42.261 40.800 0.192 0.000 1.195 133 D HN 0.042 nan 8.370 nan 0.000 0.437 134 K N 2.120 122.601 120.400 0.136 0.000 2.031 134 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 134 K C 1.532 178.019 176.600 -0.190 0.000 1.049 134 K CA 0.957 57.156 56.287 -0.146 0.000 0.939 134 K CB 0.103 32.575 32.500 -0.046 0.000 0.717 134 K HN 0.487 nan 8.250 nan 0.000 0.438 135 E N 1.101 121.263 120.200 -0.064 0.000 2.106 135 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 135 E C 1.871 178.442 176.600 -0.047 0.000 0.984 135 E CA 0.802 57.169 56.400 -0.055 0.000 0.806 135 E CB 0.132 29.821 29.700 -0.018 0.000 0.750 135 E HN 0.123 nan 8.360 nan 0.000 0.458 136 K N 0.741 121.138 120.400 -0.005 0.000 2.103 136 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 136 K C 2.131 178.725 176.600 -0.009 0.000 1.048 136 K CA 1.179 57.475 56.287 0.015 0.000 0.930 136 K CB -0.371 32.198 32.500 0.116 0.000 0.716 136 K HN 0.119 nan 8.250 nan 0.000 0.444 137 A N 1.182 123.976 122.820 -0.043 0.000 1.969 137 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 137 A C 2.251 179.787 177.584 -0.080 0.000 1.169 137 A CA 1.026 53.023 52.037 -0.067 0.000 0.635 137 A CB -0.414 18.479 19.000 -0.178 0.000 0.810 137 A HN 0.174 nan 8.150 nan 0.000 0.445 138 L N -1.374 119.789 121.223 -0.099 0.000 2.249 138 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 138 L C 2.355 179.195 176.870 -0.050 0.000 1.090 138 L CA 0.817 55.611 54.840 -0.077 0.000 0.802 138 L CB -0.220 41.786 42.059 -0.089 0.000 0.947 138 L HN 0.407 nan 8.230 nan 0.000 0.453 139 E N -0.655 119.517 120.200 -0.047 0.000 2.274 139 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 139 E C 2.095 178.674 176.600 -0.035 0.000 0.996 139 E CA 0.812 57.187 56.400 -0.040 0.000 0.840 139 E CB 0.205 29.878 29.700 -0.045 0.000 0.772 139 E HN 0.275 nan 8.360 nan 0.000 0.491 140 V N 0.756 120.652 119.914 -0.031 0.000 2.488 140 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 140 V C 2.068 178.157 176.094 -0.007 0.000 1.046 140 V CA 1.497 63.786 62.300 -0.018 0.000 1.053 140 V CB -0.300 31.519 31.823 -0.007 0.000 0.679 140 V HN 0.255 nan 8.190 nan 0.000 0.458 141 A N 1.050 123.863 122.820 -0.012 0.000 2.235 141 A HA -0.057 4.263 4.320 -0.000 0.000 0.208 141 A C 2.116 179.696 177.584 -0.006 0.000 1.172 141 A CA 1.030 53.063 52.037 -0.007 0.000 0.786 141 A CB -0.450 18.540 19.000 -0.017 0.000 0.804 141 A HN 0.735 nan 8.150 nan 0.000 0.479 142 R N -2.385 118.109 120.500 -0.011 0.000 2.446 142 R HA 0.272 4.612 4.340 -0.000 0.000 0.254 142 R C 0.616 176.911 176.300 -0.009 0.000 0.918 142 R CA -0.170 55.924 56.100 -0.010 0.000 1.069 142 R CB 0.062 30.351 30.300 -0.018 0.000 1.194 142 R HN 0.002 nan 8.270 nan 0.000 0.534 143 K N 0.888 121.284 120.400 -0.006 0.000 2.387 143 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 143 K C 1.006 177.615 176.600 0.016 0.000 1.022 143 K CA 0.142 56.428 56.287 -0.002 0.000 1.128 143 K CB 0.643 33.137 32.500 -0.009 0.000 0.853 143 K HN 0.268 nan 8.250 nan 0.000 0.523 144 L N -0.574 120.664 121.223 0.025 0.000 2.577 144 L HA 0.107 4.447 4.340 -0.000 0.000 0.225 144 L C 1.850 178.762 176.870 0.069 0.000 1.053 144 L CA 0.261 55.127 54.840 0.044 0.000 0.866 144 L CB 0.271 42.351 42.059 0.036 0.000 1.132 144 L HN 0.074 nan 8.230 nan 0.000 0.486 145 E N 0.152 120.389 120.200 0.062 0.000 2.085 145 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 145 E C -0.468 176.240 176.600 0.181 0.000 0.994 145 E CA 1.166 57.618 56.400 0.086 0.000 0.801 145 E CB 0.160 29.894 29.700 0.056 0.000 0.743 145 E HN 0.261 nan 8.360 nan 0.000 0.453 146 Y N 0.141 120.443 120.300 0.003 0.000 2.866 146 Y HA -0.231 4.319 4.550 -0.000 0.000 0.046 146 Y C -1.382 174.520 175.900 0.003 0.000 2.138 146 Y CA 0.111 58.213 58.100 0.004 0.000 1.141 146 Y CB -1.322 37.141 38.460 0.005 0.000 1.825 146 Y HN -0.157 nan 8.280 nan 0.000 0.297 147 T N 7.108 121.540 114.554 -0.203 0.000 2.762 147 T HA 0.408 4.758 4.350 -0.000 0.000 0.303 147 T C 0.158 174.726 174.700 -0.219 0.000 0.977 147 T CA -0.833 61.188 62.100 -0.131 0.000 0.961 147 T CB 0.964 69.778 68.868 -0.090 0.000 0.944 147 T HN 0.402 nan 8.240 nan 0.000 0.481 148 K N 1.963 122.308 120.400 -0.091 0.000 2.120 148 K HA 0.338 4.658 4.320 -0.000 0.000 0.245 148 K C 0.953 177.530 176.600 -0.039 0.000 1.024 148 K CA -0.716 55.540 56.287 -0.053 0.000 0.906 148 K CB 0.694 33.233 32.500 0.065 0.000 1.051 148 K HN 0.306 nan 8.250 nan 0.000 0.491 149 I N 1.513 122.066 120.570 -0.028 0.000 2.233 149 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 149 I C 1.986 178.097 176.117 -0.010 0.000 1.093 149 I CA 1.365 62.652 61.300 -0.022 0.000 1.380 149 I CB -0.247 37.740 38.000 -0.021 0.000 1.067 149 I HN 0.674 nan 8.210 nan 0.000 0.413 150 E N 0.568 120.770 120.200 0.003 0.000 2.200 150 E HA -0.340 4.010 4.350 -0.000 0.000 0.211 150 E C 1.876 178.481 176.600 0.009 0.000 1.048 150 E CA 1.954 58.360 56.400 0.009 0.000 0.851 150 E CB -0.283 29.432 29.700 0.026 0.000 0.747 150 E HN 0.505 nan 8.360 nan 0.000 0.462 151 N N -0.030 118.678 118.700 0.013 0.000 2.069 151 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 151 N C 1.543 177.054 175.510 0.001 0.000 1.031 151 N CA 0.784 53.842 53.050 0.012 0.000 0.852 151 N CB -0.279 38.218 38.487 0.016 0.000 1.018 151 N HN 0.008 nan 8.380 nan 0.000 0.423 152 V N 0.115 120.024 119.914 -0.007 0.000 3.649 152 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 152 V C 0.018 176.104 176.094 -0.013 0.000 1.281 152 V CA -0.050 62.242 62.300 -0.012 0.000 1.143 152 V CB -0.001 31.811 31.823 -0.018 0.000 0.892 152 V HN 0.036 nan 8.190 nan 0.000 0.441 153 V N 0.210 120.117 119.914 -0.012 0.000 2.495 153 V HA 0.476 4.595 4.120 -0.000 0.000 0.298 153 V C 1.191 177.278 176.094 -0.011 0.000 1.031 153 V CA 0.608 62.899 62.300 -0.015 0.000 0.871 153 V CB 2.178 33.988 31.823 -0.022 0.000 0.988 153 V HN 0.431 nan 8.190 nan 0.000 0.432 154 S N 4.317 120.010 115.700 -0.012 0.000 2.421 154 S HA 0.171 4.641 4.470 -0.000 0.000 0.224 154 S C 0.676 175.271 174.600 -0.009 0.000 1.035 154 S CA 0.559 58.754 58.200 -0.008 0.000 0.953 154 S CB -0.039 63.156 63.200 -0.008 0.000 0.810 154 S HN 1.576 nan 8.310 nan 0.000 0.497 155 S N -0.427 115.265 115.700 -0.015 0.000 2.541 155 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 155 S C -1.063 173.520 174.600 -0.028 0.000 1.133 155 S CA -0.671 57.519 58.200 -0.017 0.000 0.876 155 S CB 1.829 65.021 63.200 -0.013 0.000 1.105 155 S HN 0.211 nan 8.310 nan 0.000 0.470 156 T N 1.796 116.329 114.554 -0.035 0.000 2.909 156 T HA 0.858 5.208 4.350 -0.000 0.000 0.299 156 T C -0.562 174.099 174.700 -0.065 0.000 1.073 156 T CA -0.598 61.468 62.100 -0.056 0.000 0.999 156 T CB 1.680 70.506 68.868 -0.069 0.000 1.098 156 T HN 1.204 nan 8.240 nan 0.000 0.477 157 S N 1.456 117.108 115.700 -0.081 0.000 2.685 157 S HA 0.864 5.334 4.470 -0.000 0.000 0.282 157 S C -1.501 173.020 174.600 -0.131 0.000 1.159 157 S CA -0.880 57.266 58.200 -0.090 0.000 0.833 157 S CB 1.108 64.276 63.200 -0.052 0.000 1.151 157 S HN 0.615 nan 8.310 nan 0.000 0.485 158 I N 1.444 121.932 120.570 -0.137 0.000 2.545 158 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 158 I C -0.610 175.457 176.117 -0.083 0.000 1.040 158 I CA -0.679 60.530 61.300 -0.152 0.000 1.068 158 I CB 2.032 39.878 38.000 -0.256 0.000 1.251 158 I HN 0.647 nan 8.210 nan 0.000 0.424 159 D N 3.022 123.375 120.400 -0.077 0.000 2.414 159 D HA 0.411 5.051 4.640 -0.000 0.000 0.251 159 D C 0.648 176.921 176.300 -0.045 0.000 1.252 159 D CA 0.213 54.181 54.000 -0.052 0.000 0.999 159 D CB 1.339 42.107 40.800 -0.053 0.000 1.093 159 D HN 0.358 nan 8.370 nan 0.000 0.515 160 I N -0.446 120.103 120.570 -0.035 0.000 3.878 160 I HA 0.156 4.326 4.170 -0.000 0.000 0.273 160 I C 1.847 177.937 176.117 -0.044 0.000 1.165 160 I CA 0.133 61.416 61.300 -0.029 0.000 1.360 160 I CB -0.285 37.710 38.000 -0.008 0.000 1.539 160 I HN 0.366 nan 8.210 nan 0.000 0.447 161 A N 0.880 123.681 122.820 -0.032 0.000 1.827 161 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 161 A C 1.011 178.561 177.584 -0.058 0.000 1.212 161 A CA 2.165 54.187 52.037 -0.026 0.000 0.624 161 A CB -0.666 18.333 19.000 -0.002 0.000 0.853 161 A HN 0.515 nan 8.150 nan 0.000 0.450 162 S N -3.618 112.050 115.700 -0.054 0.000 2.417 162 S HA 0.613 5.083 4.470 -0.000 0.000 0.189 162 S C -0.189 174.391 174.600 -0.033 0.000 1.005 162 S CA -0.601 57.527 58.200 -0.120 0.000 1.116 162 S CB 0.534 63.758 63.200 0.039 0.000 1.343 162 S HN 0.330 nan 8.310 nan 0.000 0.406 163 M N 1.534 121.073 119.600 -0.102 0.000 2.875 163 M HA 0.345 4.825 4.480 -0.000 0.000 0.174 163 M C 0.336 176.603 176.300 -0.055 0.000 2.056 163 M CA 0.508 55.795 55.300 -0.021 0.000 1.413 163 M CB -0.423 32.164 32.600 -0.021 0.000 1.229 163 M HN 0.779 nan 8.290 nan 0.000 0.612 164 S N -0.512 115.129 115.700 -0.098 0.000 3.078 164 S HA 0.508 4.978 4.470 -0.000 0.000 0.248 164 S C -0.256 174.275 174.600 -0.116 0.000 0.857 164 S CA -0.483 57.652 58.200 -0.107 0.000 1.139 164 S CB 0.352 63.471 63.200 -0.136 0.000 1.186 164 S HN 0.318 nan 8.310 nan 0.000 0.567 165 I N 2.256 122.758 120.570 -0.114 0.000 2.436 165 I HA 0.517 4.687 4.170 -0.000 0.000 0.289 165 I C -1.180 174.874 176.117 -0.105 0.000 1.010 165 I CA -0.982 60.239 61.300 -0.132 0.000 1.098 165 I CB 1.945 39.848 38.000 -0.161 0.000 1.266 165 I HN 0.208 nan 8.210 nan 0.000 0.434 166 I N 7.388 127.899 120.570 -0.098 0.000 2.382 166 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 166 I C -0.941 175.133 176.117 -0.072 0.000 1.002 166 I CA -0.583 60.673 61.300 -0.073 0.000 1.135 166 I CB 1.582 39.547 38.000 -0.058 0.000 1.288 166 I HN 0.282 nan 8.210 nan 0.000 0.448 167 L N 6.725 127.910 121.223 -0.064 0.000 2.276 167 L HA 0.356 4.696 4.340 -0.000 0.000 0.286 167 L C -0.065 176.781 176.870 -0.040 0.000 1.024 167 L CA 0.014 54.821 54.840 -0.055 0.000 0.826 167 L CB 1.233 43.258 42.059 -0.057 0.000 1.211 167 L HN 0.509 nan 8.230 nan 0.000 0.422 168 Q N 3.978 123.757 119.800 -0.034 0.000 2.456 168 Q HA 0.329 4.668 4.340 -0.000 0.000 0.234 168 Q C -0.849 175.138 176.000 -0.022 0.000 1.061 168 Q CA -0.998 54.789 55.803 -0.026 0.000 0.896 168 Q CB 1.123 29.848 28.738 -0.022 0.000 1.233 168 Q HN 0.385 nan 8.270 nan 0.000 0.506 169 L N 2.264 123.474 121.223 -0.021 0.000 2.485 169 L HA -0.031 4.309 4.340 -0.000 0.000 0.275 169 L C 0.580 177.441 176.870 -0.014 0.000 1.207 169 L CA 0.691 55.520 54.840 -0.018 0.000 0.855 169 L CB 0.004 42.052 42.059 -0.017 0.000 1.114 169 L HN 0.510 nan 8.230 nan 0.000 0.485 170 D N 1.108 121.500 120.400 -0.013 0.000 2.372 170 D HA 0.041 4.680 4.640 -0.000 0.000 0.243 170 D C 0.818 177.113 176.300 -0.009 0.000 1.297 170 D CA 0.042 54.036 54.000 -0.010 0.000 0.958 170 D CB 0.681 41.476 40.800 -0.008 0.000 1.114 170 D HN 0.466 nan 8.370 nan 0.000 0.496 171 N N -0.041 118.654 118.700 -0.008 0.000 2.418 171 N HA -0.025 4.715 4.740 -0.000 0.000 0.199 171 N C 1.316 176.822 175.510 -0.007 0.000 1.044 171 N CA 0.415 53.460 53.050 -0.007 0.000 0.943 171 N CB -0.199 38.284 38.487 -0.006 0.000 1.154 171 N HN 0.491 nan 8.380 nan 0.000 0.467 172 E N 0.379 120.575 120.200 -0.006 0.000 2.153 172 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 172 E C 1.466 178.062 176.600 -0.006 0.000 0.988 172 E CA 0.877 57.273 56.400 -0.006 0.000 0.811 172 E CB -0.012 29.686 29.700 -0.004 0.000 0.746 172 E HN 0.122 nan 8.360 nan 0.000 0.466 173 M N 0.282 119.879 119.600 -0.006 0.000 2.419 173 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 173 M C 1.457 177.752 176.300 -0.009 0.000 1.082 173 M CA 0.818 56.115 55.300 -0.006 0.000 1.119 173 M CB 0.226 32.823 32.600 -0.005 0.000 1.398 173 M HN 0.029 nan 8.290 nan 0.000 0.453 174 L N -0.969 120.247 121.223 -0.011 0.000 2.068 174 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 174 L C 2.146 179.007 176.870 -0.014 0.000 1.076 174 L CA 1.567 56.399 54.840 -0.013 0.000 0.753 174 L CB -2.123 39.928 42.059 -0.014 0.000 0.910 174 L HN 0.280 nan 8.230 nan 0.000 0.439 175 K N 0.454 120.847 120.400 -0.012 0.000 2.103 175 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 175 K C 1.625 178.217 176.600 -0.013 0.000 1.052 175 K CA 1.257 57.536 56.287 -0.013 0.000 0.945 175 K CB 0.057 32.550 32.500 -0.011 0.000 0.722 175 K HN 0.133 nan 8.250 nan 0.000 0.443 176 D N 0.405 120.798 120.400 -0.012 0.000 2.221 176 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 176 D C 0.931 177.223 176.300 -0.012 0.000 0.982 176 D CA 1.232 55.225 54.000 -0.011 0.000 0.857 176 D CB 0.231 41.026 40.800 -0.008 0.000 0.934 176 D HN 0.210 nan 8.370 nan 0.000 0.475 177 K N -1.335 119.057 120.400 -0.013 0.000 2.402 177 K HA 0.295 4.615 4.320 -0.000 0.000 0.204 177 K C 0.557 177.146 176.600 -0.018 0.000 1.056 177 K CA 0.289 56.568 56.287 -0.014 0.000 1.069 177 K CB 1.467 33.960 32.500 -0.011 0.000 0.888 177 K HN 0.032 nan 8.250 nan 0.000 0.546 178 G N 2.211 111.000 108.800 -0.019 0.000 2.326 178 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.286 178 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.286 178 G C -0.505 174.382 174.900 -0.022 0.000 1.096 178 G CA 0.232 45.319 45.100 -0.020 0.000 1.003 178 G HN 0.211 nan 8.290 nan 0.000 0.503 179 V N 0.949 120.850 119.914 -0.022 0.000 2.350 179 V HA 0.690 4.810 4.120 -0.000 0.000 0.285 179 V C 0.725 176.808 176.094 -0.019 0.000 1.014 179 V CA 0.171 62.457 62.300 -0.023 0.000 0.831 179 V CB 1.481 33.287 31.823 -0.028 0.000 1.000 179 V HN 0.516 nan 8.190 nan 0.000 0.433 180 T N 5.209 119.753 114.554 -0.018 0.000 4.309 180 T HA 0.148 4.498 4.350 -0.000 0.000 0.242 180 T C 0.596 175.288 174.700 -0.013 0.000 1.142 180 T CA 0.094 62.186 62.100 -0.014 0.000 1.042 180 T CB -0.649 68.211 68.868 -0.013 0.000 1.366 180 T HN 1.077 nan 8.240 nan 0.000 0.942 181 V N 1.524 121.430 119.914 -0.014 0.000 5.578 181 V HA -0.224 3.896 4.120 -0.000 0.000 0.275 181 V C 1.129 177.216 176.094 -0.012 0.000 0.642 181 V CA 0.825 63.118 62.300 -0.013 0.000 0.613 181 V CB -1.616 30.201 31.823 -0.011 0.000 0.301 181 V HN 0.753 nan 8.190 nan 0.000 0.782 182 D N 0.027 120.418 120.400 -0.015 0.000 2.347 182 D HA -0.054 4.586 4.640 -0.000 0.000 0.213 182 D C 1.655 177.947 176.300 -0.013 0.000 0.985 182 D CA 0.752 54.744 54.000 -0.014 0.000 0.879 182 D CB 0.173 40.961 40.800 -0.020 0.000 0.919 182 D HN 0.659 nan 8.370 nan 0.000 0.526 183 D N 0.965 121.356 120.400 -0.015 0.000 2.170 183 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 183 D C 2.046 178.346 176.300 0.000 0.000 1.004 183 D CA 0.760 54.753 54.000 -0.012 0.000 0.860 183 D CB -0.040 40.751 40.800 -0.017 0.000 0.931 183 D HN 0.082 nan 8.370 nan 0.000 0.448 184 V N 1.048 120.963 119.914 0.001 0.000 2.828 184 V HA -0.229 3.891 4.120 -0.000 0.000 0.260 184 V C 2.016 178.123 176.094 0.020 0.000 1.101 184 V CA 1.613 63.920 62.300 0.011 0.000 1.123 184 V CB -0.217 31.609 31.823 0.006 0.000 0.704 184 V HN 0.164 nan 8.190 nan 0.000 0.493 185 K N -0.250 120.157 120.400 0.012 0.000 2.020 185 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 185 K C 1.937 178.549 176.600 0.020 0.000 1.038 185 K CA 0.996 57.290 56.287 0.013 0.000 0.947 185 K CB -0.171 32.330 32.500 0.001 0.000 0.744 185 K HN 0.281 nan 8.250 nan 0.000 0.442 186 K N 0.758 121.167 120.400 0.014 0.000 2.444 186 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 186 K C 1.692 178.321 176.600 0.048 0.000 1.024 186 K CA 0.087 56.385 56.287 0.019 0.000 1.077 186 K CB 0.377 32.876 32.500 -0.001 0.000 0.833 186 K HN 0.138 nan 8.250 nan 0.000 0.517 187 A N 1.327 124.186 122.820 0.063 0.000 1.855 187 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 187 A C 1.960 179.692 177.584 0.247 0.000 1.191 187 A CA 1.275 53.376 52.037 0.108 0.000 0.613 187 A CB -0.368 18.672 19.000 0.065 0.000 0.829 187 A HN 0.135 nan 8.150 nan 0.000 0.442 188 I N -0.661 120.049 120.570 0.234 0.000 2.091 188 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 188 I C 1.013 177.156 176.117 0.043 0.000 1.061 188 I CA 1.556 63.004 61.300 0.246 0.000 1.317 188 I CB -0.664 37.404 38.000 0.114 0.000 1.031 188 I HN 0.534 nan 8.210 nan 0.000 0.401 189 N N 1.817 120.532 118.700 0.025 0.000 2.726 189 N HA -0.229 4.510 4.740 -0.000 0.000 0.253 189 N C -0.775 174.691 175.510 -0.072 0.000 1.059 189 N CA 0.449 53.492 53.050 -0.012 0.000 0.701 189 N CB -0.448 38.050 38.487 0.019 0.000 0.899 189 N HN 0.294 nan 8.380 nan 0.000 0.548 190 R N -0.999 119.457 120.500 -0.072 0.000 0.959 190 R HA -0.169 4.171 4.340 -0.000 0.000 0.432 190 R C 1.022 177.241 176.300 -0.135 0.000 1.366 190 R CA 0.720 56.770 56.100 -0.084 0.000 1.194 190 R CB -1.052 29.210 30.300 -0.063 0.000 3.435 190 R HN 0.410 nan 8.270 nan 0.000 0.516 191 L N 0.210 121.371 121.223 -0.103 0.000 5.704 191 L HA -0.437 3.903 4.340 -0.000 0.000 0.053 191 L C 1.348 178.128 176.870 -0.150 0.000 2.571 191 L CA 2.552 57.325 54.840 -0.111 0.000 1.641 191 L CB -0.694 41.298 42.059 -0.111 0.000 2.792 191 L HN 0.940 nan 8.230 nan 0.000 0.961 192 K N -0.909 119.360 120.400 -0.218 0.000 2.625 192 K HA 0.447 4.767 4.320 -0.000 0.000 0.190 192 K C 0.248 176.477 176.600 -0.619 0.000 1.174 192 K CA -0.326 55.774 56.287 -0.312 0.000 1.103 192 K CB 0.188 32.634 32.500 -0.091 0.000 0.900 192 K HN 0.365 nan 8.250 nan 0.000 0.540 193 L N 1.716 122.576 121.223 -0.606 0.000 3.936 193 L HA -0.403 3.937 4.340 -0.000 0.000 0.453 193 L C 1.006 177.760 176.870 -0.193 0.000 1.158 193 L CA 1.162 55.686 54.840 -0.527 0.000 0.831 193 L CB -1.423 40.113 42.059 -0.870 0.000 1.746 193 L HN 0.909 nan 8.230 nan 0.000 0.912 194 G N -2.239 106.511 108.800 -0.083 0.000 5.219 194 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 194 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 194 G C 0.669 175.640 174.900 0.118 0.000 1.495 194 G CA 0.225 45.353 45.100 0.047 0.000 0.988 194 G HN 0.338 nan 8.290 nan 0.000 0.707 195 E N -0.420 119.947 120.200 0.278 0.000 2.430 195 E HA 0.478 4.828 4.350 -0.000 0.000 0.253 195 E C 0.538 177.369 176.600 0.384 0.000 0.903 195 E CA 0.113 56.684 56.400 0.287 0.000 1.082 195 E CB -0.163 29.680 29.700 0.237 0.000 1.751 195 E HN 0.759 nan 8.360 nan 0.000 0.530 196 F N 0.598 120.567 119.950 0.032 0.000 2.184 196 F HA -0.182 4.344 4.527 -0.000 0.000 0.319 196 F C -0.772 175.041 175.800 0.022 0.000 1.088 196 F CA -0.473 57.540 58.000 0.021 0.000 1.118 196 F CB -0.888 38.119 39.000 0.012 0.000 1.600 196 F HN -0.140 nan 8.300 nan 0.000 0.769 197 V N 5.188 125.164 119.914 0.105 0.000 2.525 197 V HA 0.440 4.560 4.120 -0.000 0.000 0.299 197 V C 0.142 176.253 176.094 0.028 0.000 1.034 197 V CA -0.867 61.476 62.300 0.072 0.000 0.863 197 V CB 2.121 33.980 31.823 0.060 0.000 0.999 197 V HN 0.302 nan 8.190 nan 0.000 0.423 198 I N 3.370 123.958 120.570 0.030 0.000 2.301 198 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 198 I C -0.269 175.850 176.117 0.004 0.000 1.046 198 I CA -0.112 61.193 61.300 0.008 0.000 1.282 198 I CB 0.930 38.941 38.000 0.018 0.000 1.409 198 I HN 0.637 nan 8.210 nan 0.000 0.484 199 D N 6.283 126.680 120.400 -0.005 0.000 2.396 199 D HA 0.228 4.868 4.640 -0.000 0.000 0.225 199 D C 0.127 176.423 176.300 -0.008 0.000 1.121 199 D CA -0.140 53.858 54.000 -0.003 0.000 0.853 199 D CB 0.837 41.636 40.800 -0.002 0.000 1.043 199 D HN 0.350 nan 8.370 nan 0.000 0.500 200 E N 1.686 121.883 120.200 -0.005 0.000 2.130 200 E HA 0.247 4.597 4.350 -0.000 0.000 0.284 200 E C 0.009 176.605 176.600 -0.006 0.000 1.018 200 E CA -0.183 56.213 56.400 -0.007 0.000 0.817 200 E CB 1.365 31.062 29.700 -0.005 0.000 1.078 200 E HN 0.335 nan 8.360 nan 0.000 0.396 201 S N 2.802 118.497 115.700 -0.008 0.000 3.224 201 S HA 0.158 4.628 4.470 -0.000 0.000 0.171 201 S C -0.211 174.385 174.600 -0.007 0.000 0.846 201 S CA -0.359 57.836 58.200 -0.008 0.000 1.328 201 S CB 0.183 63.378 63.200 -0.009 0.000 0.614 201 S HN 0.397 nan 8.310 nan 0.000 0.578 202 E N 0.198 120.393 120.200 -0.008 0.000 2.580 202 E HA 0.520 4.870 4.350 -0.000 0.000 0.248 202 E C -0.238 176.357 176.600 -0.009 0.000 1.018 202 E CA 0.103 56.499 56.400 -0.008 0.000 0.775 202 E CB 0.854 30.551 29.700 -0.006 0.000 1.378 202 E HN 0.779 nan 8.360 nan 0.000 0.401 203 G N 2.265 111.059 108.800 -0.010 0.000 2.198 203 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 203 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 203 G C 0.141 175.033 174.900 -0.013 0.000 1.042 203 G CA 0.548 45.641 45.100 -0.011 0.000 0.791 203 G HN 0.449 nan 8.290 nan 0.000 0.502 204 T N -0.240 114.305 114.554 -0.014 0.000 3.041 204 T HA 0.601 4.951 4.350 -0.000 0.000 0.321 204 T C -0.471 174.217 174.700 -0.020 0.000 1.184 204 T CA 0.043 62.132 62.100 -0.018 0.000 1.050 204 T CB 2.087 70.945 68.868 -0.017 0.000 1.159 204 T HN 0.338 nan 8.240 nan 0.000 0.469 205 T N 3.386 117.925 114.554 -0.026 0.000 2.812 205 T HA 0.700 5.050 4.350 -0.000 0.000 0.282 205 T C -0.732 173.945 174.700 -0.038 0.000 0.990 205 T CA -0.603 61.480 62.100 -0.029 0.000 0.960 205 T CB 0.953 69.802 68.868 -0.031 0.000 0.948 205 T HN 0.215 nan 8.240 nan 0.000 0.438 206 L N 3.252 124.454 121.223 -0.034 0.000 2.322 206 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 206 L C 0.112 176.954 176.870 -0.048 0.000 1.012 206 L CA -0.718 54.098 54.840 -0.040 0.000 0.815 206 L CB 1.339 43.383 42.059 -0.024 0.000 1.295 206 L HN 0.516 nan 8.230 nan 0.000 0.438 207 N N 1.644 120.307 118.700 -0.062 0.000 2.295 207 N HA 0.484 5.224 4.740 -0.000 0.000 0.293 207 N C -1.387 174.099 175.510 -0.041 0.000 1.040 207 N CA -0.453 52.547 53.050 -0.082 0.000 0.840 207 N CB 2.598 40.986 38.487 -0.164 0.000 1.468 207 N HN 0.285 nan 8.380 nan 0.000 0.478 208 I N 1.782 122.356 120.570 0.006 0.000 2.336 208 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 208 I C 0.093 176.276 176.117 0.109 0.000 0.991 208 I CA -0.491 60.875 61.300 0.110 0.000 1.227 208 I CB 0.803 38.898 38.000 0.158 0.000 1.366 208 I HN 0.441 nan 8.210 nan 0.000 0.466 209 S N 5.668 121.440 115.700 0.120 0.000 2.461 209 S HA 0.533 5.003 4.470 -0.000 0.000 0.216 209 S C -0.546 174.090 174.600 0.060 0.000 1.201 209 S CA -0.641 57.617 58.200 0.096 0.000 1.171 209 S CB 0.488 63.687 63.200 -0.002 0.000 1.169 209 S HN 0.320 nan 8.310 nan 0.000 0.456 210 F N 2.111 122.070 119.950 0.016 0.000 2.725 210 F HA 0.853 5.380 4.527 -0.000 0.000 0.215 210 F C 1.194 177.007 175.800 0.020 0.000 1.181 210 F CA 0.059 58.068 58.000 0.014 0.000 0.982 210 F CB -0.449 38.558 39.000 0.012 0.000 2.121 210 F HN 0.893 nan 8.300 nan 0.000 0.589 211 A N 0.884 123.877 122.820 0.288 0.000 2.592 211 A HA -0.191 4.129 4.320 -0.000 0.000 0.681 211 A C -0.700 176.939 177.584 0.092 0.000 0.230 211 A CA -0.078 52.050 52.037 0.152 0.000 0.108 211 A CB -1.677 17.391 19.000 0.114 0.000 3.942 211 A HN 0.675 nan 8.150 nan 0.000 0.546 212 N N -0.614 118.128 118.700 0.070 0.000 2.492 212 N HA 0.661 5.401 4.740 -0.000 0.000 0.289 212 N C 0.436 175.967 175.510 0.036 0.000 1.133 212 N CA 0.194 53.272 53.050 0.047 0.000 0.961 212 N CB 0.410 38.923 38.487 0.043 0.000 1.186 212 N HN 1.331 nan 8.380 nan 0.000 0.493 213 I N 0.083 120.668 120.570 0.026 0.000 6.697 213 I HA -0.337 3.833 4.170 -0.000 0.000 0.126 213 I C -0.211 175.921 176.117 0.025 0.000 1.764 213 I CA 0.797 62.110 61.300 0.022 0.000 2.245 213 I CB -1.510 36.502 38.000 0.020 0.000 3.404 213 I HN 0.687 nan 8.210 nan 0.000 0.228 214 D N -1.333 119.083 120.400 0.027 0.000 2.059 214 D HA 0.169 4.809 4.640 -0.000 0.000 0.398 214 D C 0.456 176.773 176.300 0.028 0.000 1.003 214 D CA 0.667 54.686 54.000 0.032 0.000 0.916 214 D CB 0.198 41.024 40.800 0.042 0.000 1.647 214 D HN 0.426 nan 8.370 nan 0.000 0.529 215 S N 0.386 116.096 115.700 0.017 0.000 2.461 215 S HA 0.584 5.054 4.470 -0.000 0.000 0.216 215 S C -1.204 173.385 174.600 -0.018 0.000 1.201 215 S CA -0.790 57.410 58.200 0.000 0.000 1.171 215 S CB -0.126 63.069 63.200 -0.009 0.000 1.169 215 S HN 0.131 nan 8.310 nan 0.000 0.456 216 I N 3.181 123.746 120.570 -0.008 0.000 2.460 216 I HA 0.743 4.913 4.170 -0.000 0.000 0.277 216 I C 0.604 176.718 176.117 -0.004 0.000 1.057 216 I CA 0.247 61.539 61.300 -0.013 0.000 1.179 216 I CB 0.572 38.570 38.000 -0.004 0.000 1.329 216 I HN 1.101 nan 8.210 nan 0.000 0.478 217 A N 4.816 127.630 122.820 -0.009 0.000 6.647 217 A HA 0.282 4.602 4.320 -0.000 0.000 0.236 217 A C 0.814 178.425 177.584 0.046 0.000 2.220 217 A CA -0.045 52.003 52.037 0.018 0.000 0.695 217 A CB -1.458 17.556 19.000 0.024 0.000 0.942 217 A HN 2.523 nan 8.150 nan 0.000 0.371 218 A N -3.182 119.700 122.820 0.104 0.000 2.108 218 A HA 0.087 4.407 4.320 -0.000 0.000 0.270 218 A C 0.272 177.932 177.584 0.126 0.000 1.390 218 A CA 1.317 53.448 52.037 0.156 0.000 0.729 218 A CB -1.755 17.298 19.000 0.088 0.000 1.185 218 A HN 2.230 nan 8.150 nan 0.000 0.318 219 L N 0.759 122.055 121.223 0.122 0.000 2.808 219 L HA 0.384 4.724 4.340 -0.000 0.000 0.246 219 L C 1.485 178.328 176.870 -0.044 0.000 1.153 219 L CA 0.694 55.531 54.840 -0.004 0.000 0.956 219 L CB -0.362 41.639 42.059 -0.097 0.000 1.270 219 L HN 0.684 nan 8.230 nan 0.000 0.528 220 F N 0.061 119.999 119.950 -0.020 0.000 2.234 220 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 220 F C 2.095 177.890 175.800 -0.008 0.000 1.087 220 F CA 1.282 59.274 58.000 -0.015 0.000 1.340 220 F CB -0.164 38.829 39.000 -0.012 0.000 1.031 220 F HN -0.016 nan 8.300 nan 0.000 0.500 221 K N -0.349 120.152 120.400 0.169 0.000 2.444 221 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 221 K C 1.486 178.119 176.600 0.055 0.000 1.024 221 K CA 0.063 56.407 56.287 0.095 0.000 1.077 221 K CB 0.028 32.576 32.500 0.080 0.000 0.833 221 K HN 0.193 nan 8.250 nan 0.000 0.517 222 L N 0.338 121.578 121.223 0.028 0.000 2.209 222 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 222 L C 1.974 178.831 176.870 -0.021 0.000 1.094 222 L CA 1.200 56.039 54.840 -0.001 0.000 0.790 222 L CB -0.073 41.963 42.059 -0.037 0.000 0.932 222 L HN 0.019 nan 8.230 nan 0.000 0.447 223 R N -0.454 120.023 120.500 -0.039 0.000 2.096 223 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 223 R C 1.628 177.930 176.300 0.003 0.000 1.127 223 R CA 1.427 57.504 56.100 -0.040 0.000 0.968 223 R CB -0.558 29.705 30.300 -0.062 0.000 0.861 223 R HN 0.237 nan 8.270 nan 0.000 0.440 224 D N 0.406 120.823 120.400 0.028 0.000 2.393 224 D HA -0.138 4.502 4.640 -0.000 0.000 0.220 224 D C 1.300 177.624 176.300 0.040 0.000 0.974 224 D CA 1.257 55.281 54.000 0.040 0.000 0.931 224 D CB 0.238 41.068 40.800 0.049 0.000 0.889 224 D HN 0.178 nan 8.370 nan 0.000 0.512 225 K N -1.130 119.291 120.400 0.037 0.000 2.312 225 K HA 0.172 4.492 4.320 -0.000 0.000 0.206 225 K C 2.165 178.787 176.600 0.038 0.000 1.121 225 K CA 0.055 56.370 56.287 0.046 0.000 0.923 225 K CB 0.240 32.779 32.500 0.065 0.000 1.162 225 K HN 0.073 nan 8.250 nan 0.000 0.478 226 I N 1.523 122.104 120.570 0.018 0.000 2.185 226 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 226 I C 1.666 177.783 176.117 0.000 0.000 1.088 226 I CA 1.583 62.882 61.300 -0.001 0.000 1.347 226 I CB -0.307 37.664 38.000 -0.048 0.000 1.041 226 I HN 0.059 nan 8.210 nan 0.000 0.415 227 L N -0.786 120.438 121.223 0.002 0.000 2.541 227 L HA 0.161 4.501 4.340 -0.000 0.000 0.187 227 L C 1.931 178.819 176.870 0.030 0.000 1.098 227 L CA 0.902 55.746 54.840 0.007 0.000 0.846 227 L CB -1.054 41.005 42.059 -0.001 0.000 1.151 227 L HN -0.059 nan 8.230 nan 0.000 0.492 228 N N -0.457 118.265 118.700 0.036 0.000 2.192 228 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 228 N C 1.146 176.701 175.510 0.075 0.000 1.013 228 N CA 2.112 55.193 53.050 0.051 0.000 0.863 228 N CB -0.117 38.397 38.487 0.045 0.000 0.990 228 N HN 0.397 nan 8.380 nan 0.000 0.430 229 T N -1.533 113.065 114.554 0.073 0.000 2.964 229 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 229 T C 0.267 175.020 174.700 0.089 0.000 0.982 229 T CA -0.321 61.840 62.100 0.100 0.000 0.959 229 T CB 0.694 69.610 68.868 0.081 0.000 1.141 229 T HN -0.040 nan 8.240 nan 0.000 0.494 230 K N 1.837 122.264 120.400 0.046 0.000 2.451 230 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 230 K C -0.753 175.817 176.600 -0.050 0.000 1.020 230 K CA 0.266 56.559 56.287 0.010 0.000 1.008 230 K CB 0.390 32.899 32.500 0.016 0.000 0.917 230 K HN 0.197 nan 8.250 nan 0.000 0.478 231 I N 1.378 121.883 120.570 -0.109 0.000 3.264 231 I HA 0.319 4.489 4.170 -0.000 0.000 0.309 231 I C 0.702 176.707 176.117 -0.187 0.000 1.099 231 I CA -0.637 60.505 61.300 -0.264 0.000 0.989 231 I CB 1.641 39.368 38.000 -0.456 0.000 1.250 231 I HN 0.475 nan 8.210 nan 0.000 0.478 232 K N 0.380 120.645 120.400 -0.226 0.000 2.703 232 K HA 0.269 4.589 4.320 -0.000 0.000 0.196 232 K C 0.920 177.440 176.600 -0.134 0.000 1.457 232 K CA 0.310 56.514 56.287 -0.138 0.000 1.115 232 K CB 0.624 33.065 32.500 -0.099 0.000 1.661 232 K HN 0.751 nan 8.250 nan 0.000 0.552 233 G N 2.597 111.294 108.800 -0.172 0.000 3.943 233 G HA2 0.271 4.231 3.960 -0.000 0.000 0.275 233 G HA3 0.271 4.231 3.960 -0.000 0.000 0.275 233 G C 0.054 174.883 174.900 -0.119 0.000 1.234 233 G CA -0.468 44.564 45.100 -0.113 0.000 1.522 233 G HN 0.074 nan 8.290 nan 0.000 0.636 234 I N 0.233 120.724 120.570 -0.133 0.000 3.184 234 I HA -0.163 4.007 4.170 -0.000 0.000 0.333 234 I C 1.011 177.214 176.117 0.143 0.000 1.214 234 I CA 0.668 61.943 61.300 -0.041 0.000 1.465 234 I CB 0.210 38.215 38.000 0.008 0.000 1.308 234 I HN 0.189 nan 8.210 nan 0.000 0.525 235 K N 3.964 124.631 120.400 0.446 0.000 2.877 235 K HA 0.336 4.656 4.320 -0.000 0.000 0.284 235 K C 0.835 177.551 176.600 0.195 0.000 2.569 235 K CA 0.459 56.934 56.287 0.315 0.000 1.382 235 K CB 0.168 32.815 32.500 0.244 0.000 2.864 235 K HN 0.713 nan 8.250 nan 0.000 0.376 236 G N 1.461 110.248 108.800 -0.021 0.000 3.246 236 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 236 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 236 G C 0.340 175.086 174.900 -0.256 0.000 0.978 236 G CA 0.233 45.136 45.100 -0.328 0.000 0.825 236 G HN 0.314 nan 8.290 nan 0.000 0.546 237 I N -1.307 119.206 120.570 -0.095 0.000 3.468 237 I HA 0.741 4.911 4.170 -0.000 0.000 0.299 237 I C 1.360 177.463 176.117 -0.024 0.000 1.141 237 I CA -0.849 60.424 61.300 -0.046 0.000 0.950 237 I CB 0.695 38.699 38.000 0.007 0.000 1.522 237 I HN -0.071 nan 8.210 nan 0.000 0.699 238 K N -0.167 120.233 120.400 0.001 0.000 2.214 238 K HA 0.328 4.648 4.320 -0.000 0.000 0.210 238 K C 0.423 177.049 176.600 0.044 0.000 1.036 238 K CA 0.172 56.471 56.287 0.020 0.000 0.958 238 K CB 0.287 32.789 32.500 0.004 0.000 0.973 238 K HN 0.498 nan 8.250 nan 0.000 0.466 239 R N -0.208 120.311 120.500 0.032 0.000 2.604 239 R HA 0.476 4.816 4.340 -0.000 0.000 0.270 239 R C -2.122 174.194 176.300 0.025 0.000 1.052 239 R CA -0.428 55.690 56.100 0.030 0.000 0.902 239 R CB 2.174 32.488 30.300 0.023 0.000 1.233 239 R HN 0.216 nan 8.270 nan 0.000 0.455 240 A N 6.023 128.857 122.820 0.023 0.000 2.360 240 A HA 0.461 4.781 4.320 -0.000 0.000 0.309 240 A C -0.623 176.967 177.584 0.011 0.000 1.311 240 A CA -0.706 51.343 52.037 0.020 0.000 0.805 240 A CB 0.497 19.511 19.000 0.022 0.000 1.144 240 A HN 0.470 nan 8.150 nan 0.000 0.486 241 I N 2.835 123.412 120.570 0.011 0.000 2.385 241 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 241 I C -0.111 176.009 176.117 0.006 0.000 0.988 241 I CA -0.533 60.770 61.300 0.006 0.000 1.265 241 I CB 1.494 39.500 38.000 0.010 0.000 1.388 241 I HN 0.247 nan 8.210 nan 0.000 0.480 242 V N 6.740 126.651 119.914 -0.006 0.000 2.334 242 V HA 0.235 4.355 4.120 -0.000 0.000 0.267 242 V C 0.312 176.420 176.094 0.024 0.000 1.040 242 V CA -0.558 61.738 62.300 -0.006 0.000 0.866 242 V CB 0.619 32.403 31.823 -0.066 0.000 1.019 242 V HN 0.709 nan 8.190 nan 0.000 0.468 243 Q N 3.229 123.058 119.800 0.049 0.000 2.241 243 Q HA 0.437 4.777 4.340 -0.000 0.000 0.254 243 Q C -0.661 175.406 176.000 0.112 0.000 0.917 243 Q CA -0.810 55.030 55.803 0.061 0.000 0.919 243 Q CB 1.819 30.577 28.738 0.032 0.000 1.237 243 Q HN 0.550 nan 8.270 nan 0.000 0.434 244 K N 2.775 123.244 120.400 0.115 0.000 2.262 244 K HA 0.149 4.469 4.320 -0.000 0.000 0.282 244 K C 0.130 176.742 176.600 0.021 0.000 1.066 244 K CA -0.024 56.328 56.287 0.108 0.000 0.901 244 K CB 0.724 33.310 32.500 0.144 0.000 1.089 244 K HN 0.611 nan 8.250 nan 0.000 0.476 245 K N 0.325 120.707 120.400 -0.030 0.000 2.163 245 K HA 0.039 4.359 4.320 -0.000 0.000 0.139 245 K C 0.458 176.986 176.600 -0.120 0.000 2.374 245 K CA -0.045 56.189 56.287 -0.089 0.000 1.245 245 K CB -0.338 32.038 32.500 -0.208 0.000 2.645 245 K HN 0.577 nan 8.250 nan 0.000 0.442 246 G N 2.548 111.289 108.800 -0.098 0.000 2.326 246 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.286 246 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.286 246 G C 0.145 174.986 174.900 -0.098 0.000 1.096 246 G CA 1.120 46.173 45.100 -0.079 0.000 1.003 246 G HN 0.700 nan 8.290 nan 0.000 0.503 247 D N -1.421 118.906 120.400 -0.122 0.000 2.265 247 D HA -0.158 4.482 4.640 -0.000 0.000 0.165 247 D C 0.398 176.597 176.300 -0.168 0.000 1.190 247 D CA 2.494 56.434 54.000 -0.100 0.000 1.121 247 D CB -0.926 39.862 40.800 -0.020 0.000 1.158 247 D HN 0.888 nan 8.370 nan 0.000 0.481 248 E N -0.627 119.409 120.200 -0.273 0.000 2.256 248 E HA 0.363 4.713 4.350 -0.000 0.000 0.268 248 E C -0.826 175.555 176.600 -0.365 0.000 0.877 248 E CA -0.694 55.474 56.400 -0.386 0.000 0.757 248 E CB 1.443 30.931 29.700 -0.353 0.000 1.183 248 E HN 0.124 nan 8.360 nan 0.000 0.418 249 Y N 2.228 122.436 120.300 -0.153 0.000 2.511 249 Y HA 0.203 4.753 4.550 -0.000 0.000 0.332 249 Y C 0.434 176.235 175.900 -0.165 0.000 1.177 249 Y CA 0.062 58.091 58.100 -0.119 0.000 1.422 249 Y CB 0.437 38.858 38.460 -0.065 0.000 1.271 249 Y HN 0.272 nan 8.280 nan 0.000 0.550 250 I N 4.012 124.603 120.570 0.034 0.000 2.828 250 I HA 0.443 4.613 4.170 -0.000 0.000 0.302 250 I C -0.925 175.192 176.117 -0.001 0.000 1.101 250 I CA -0.898 60.354 61.300 -0.080 0.000 1.031 250 I CB 2.399 40.275 38.000 -0.207 0.000 1.231 250 I HN 0.362 nan 8.210 nan 0.000 0.427 251 I N 5.192 125.767 120.570 0.009 0.000 2.389 251 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 251 I C -0.981 175.159 176.117 0.038 0.000 0.999 251 I CA -0.516 60.800 61.300 0.026 0.000 1.129 251 I CB 1.474 39.492 38.000 0.029 0.000 1.288 251 I HN 0.230 nan 8.210 nan 0.000 0.444 252 L N 5.876 127.117 121.223 0.030 0.000 2.316 252 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 252 L C 0.243 177.129 176.870 0.026 0.000 1.006 252 L CA -0.576 54.283 54.840 0.033 0.000 0.836 252 L CB 1.416 43.492 42.059 0.029 0.000 1.221 252 L HN 0.592 nan 8.230 nan 0.000 0.418 253 T N -3.118 111.452 114.554 0.026 0.000 2.902 253 T HA 0.306 4.656 4.350 -0.000 0.000 0.283 253 T C 0.343 175.051 174.700 0.014 0.000 1.009 253 T CA -0.740 61.373 62.100 0.021 0.000 1.051 253 T CB 2.007 70.889 68.868 0.024 0.000 0.999 253 T HN 0.430 nan 8.240 nan 0.000 0.474 254 D N 1.564 121.971 120.400 0.011 0.000 2.348 254 D HA 0.203 4.843 4.640 -0.000 0.000 0.211 254 D C 1.156 177.455 176.300 -0.002 0.000 0.998 254 D CA 0.405 54.408 54.000 0.006 0.000 0.873 254 D CB -0.008 40.796 40.800 0.006 0.000 0.925 254 D HN 0.792 nan 8.370 nan 0.000 0.524 255 G N -0.350 108.448 108.800 -0.003 0.000 2.601 255 G HA2 0.524 4.484 3.960 -0.000 0.000 0.317 255 G HA3 0.524 4.484 3.960 -0.000 0.000 0.317 255 G C -0.731 174.162 174.900 -0.012 0.000 1.246 255 G CA -0.464 44.627 45.100 -0.015 0.000 1.012 255 G HN 0.088 nan 8.290 nan 0.000 0.494 256 S N -1.444 114.244 115.700 -0.020 0.000 2.571 256 S HA 0.615 5.085 4.470 -0.000 0.000 0.284 256 S C -0.924 173.665 174.600 -0.017 0.000 1.128 256 S CA -0.942 57.248 58.200 -0.016 0.000 0.970 256 S CB 1.718 64.906 63.200 -0.019 0.000 1.039 256 S HN 0.813 nan 8.310 nan 0.000 0.485 257 N N 2.594 121.291 118.700 -0.005 0.000 3.153 257 N HA 0.087 4.827 4.740 -0.000 0.000 0.208 257 N C -0.214 175.307 175.510 0.018 0.000 1.462 257 N CA -0.323 52.727 53.050 0.001 0.000 0.754 257 N CB 0.646 39.133 38.487 -0.001 0.000 1.558 257 N HN 0.477 nan 8.380 nan 0.000 0.605 258 L N 1.930 123.165 121.223 0.020 0.000 2.017 258 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 258 L C 2.102 179.011 176.870 0.064 0.000 1.073 258 L CA 2.023 56.888 54.840 0.041 0.000 0.745 258 L CB -0.532 41.550 42.059 0.038 0.000 0.894 258 L HN 0.476 nan 8.230 nan 0.000 0.432 259 S N -0.435 115.297 115.700 0.053 0.000 2.353 259 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 259 S C 1.926 176.556 174.600 0.048 0.000 1.035 259 S CA 1.281 59.512 58.200 0.052 0.000 1.025 259 S CB -1.169 62.055 63.200 0.038 0.000 0.902 259 S HN 0.642 nan 8.310 nan 0.000 0.440 260 G N 1.131 109.956 108.800 0.042 0.000 2.394 260 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.215 260 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.215 260 G C 1.464 176.393 174.900 0.048 0.000 1.165 260 G CA 0.728 45.854 45.100 0.044 0.000 0.784 260 G HN 0.399 nan 8.290 nan 0.000 0.535 261 V N 1.329 121.273 119.914 0.050 0.000 2.287 261 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 261 V C 2.839 178.969 176.094 0.061 0.000 1.053 261 V CA 1.569 63.901 62.300 0.054 0.000 1.027 261 V CB -0.463 31.391 31.823 0.053 0.000 0.646 261 V HN 0.373 nan 8.190 nan 0.000 0.447 262 L N 0.959 122.224 121.223 0.070 0.000 2.551 262 L HA -0.100 4.240 4.340 -0.000 0.000 0.230 262 L C 1.623 178.525 176.870 0.054 0.000 1.163 262 L CA 1.368 56.252 54.840 0.074 0.000 0.826 262 L CB -0.618 41.491 42.059 0.083 0.000 0.943 262 L HN 0.495 nan 8.230 nan 0.000 0.452 263 S N -2.076 113.651 115.700 0.046 0.000 2.562 263 S HA 0.380 4.850 4.470 -0.000 0.000 0.246 263 S C 0.009 174.627 174.600 0.030 0.000 1.056 263 S CA -0.687 57.534 58.200 0.035 0.000 1.042 263 S CB -0.090 63.129 63.200 0.031 0.000 0.822 263 S HN -0.032 nan 8.310 nan 0.000 0.465 264 V N 1.401 121.335 119.914 0.034 0.000 2.630 264 V HA 0.451 4.571 4.120 -0.000 0.000 0.305 264 V C -0.255 175.851 176.094 0.020 0.000 1.046 264 V CA -1.100 61.215 62.300 0.024 0.000 0.934 264 V CB 1.577 33.417 31.823 0.028 0.000 1.003 264 V HN 0.219 nan 8.190 nan 0.000 0.451 265 K N 2.588 122.987 120.400 -0.001 0.000 2.416 265 K HA 0.487 4.807 4.320 -0.000 0.000 0.283 265 K C 1.047 177.632 176.600 -0.024 0.000 1.037 265 K CA 0.960 57.235 56.287 -0.019 0.000 0.995 265 K CB 0.104 32.572 32.500 -0.053 0.000 0.938 265 K HN 1.118 nan 8.250 nan 0.000 0.475 266 G N 1.077 109.888 108.800 0.018 0.000 2.176 266 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 266 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 266 G C -0.055 174.920 174.900 0.124 0.000 0.979 266 G CA -0.091 45.059 45.100 0.083 0.000 0.641 266 G HN 0.418 nan 8.290 nan 0.000 0.530 267 V N 1.681 121.650 119.914 0.092 0.000 2.455 267 V HA 0.341 4.461 4.120 -0.000 0.000 0.273 267 V C 0.582 176.745 176.094 0.116 0.000 1.045 267 V CA -0.264 62.098 62.300 0.103 0.000 0.976 267 V CB 1.515 33.389 31.823 0.085 0.000 0.993 267 V HN 0.359 nan 8.190 nan 0.000 0.475 268 D N 4.978 125.461 120.400 0.137 0.000 2.348 268 D HA 0.077 4.717 4.640 -0.000 0.000 0.259 268 D C 1.065 177.434 176.300 0.115 0.000 1.296 268 D CA -0.208 53.870 54.000 0.129 0.000 0.931 268 D CB 0.658 41.556 40.800 0.163 0.000 1.067 268 D HN 0.323 nan 8.370 nan 0.000 0.503 269 I N 3.054 123.686 120.570 0.104 0.000 2.546 269 I HA -0.136 4.034 4.170 -0.000 0.000 0.255 269 I C 2.151 178.362 176.117 0.157 0.000 1.163 269 I CA 0.512 61.891 61.300 0.131 0.000 1.457 269 I CB -1.341 36.714 38.000 0.090 0.000 1.092 269 I HN 0.418 nan 8.210 nan 0.000 0.434 270 A N 0.826 123.703 122.820 0.094 0.000 2.172 270 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 270 A C 1.833 179.439 177.584 0.037 0.000 1.154 270 A CA 1.152 53.235 52.037 0.077 0.000 0.701 270 A CB -0.291 18.734 19.000 0.042 0.000 0.789 270 A HN 0.441 nan 8.150 nan 0.000 0.465 271 K N -0.704 119.680 120.400 -0.027 0.000 2.589 271 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 271 K C -0.689 175.752 176.600 -0.264 0.000 1.114 271 K CA -0.254 55.892 56.287 -0.234 0.000 1.070 271 K CB 1.380 33.593 32.500 -0.479 0.000 0.860 271 K HN 0.145 nan 8.250 nan 0.000 0.536 272 V N 2.197 122.065 119.914 -0.077 0.000 2.694 272 V HA -0.037 4.083 4.120 -0.000 0.000 0.306 272 V C 0.295 176.288 176.094 -0.168 0.000 1.054 272 V CA 0.542 62.803 62.300 -0.065 0.000 1.161 272 V CB 0.603 32.433 31.823 0.011 0.000 0.916 272 V HN 0.254 nan 8.190 nan 0.000 0.490 273 E N 2.276 122.410 120.200 -0.110 0.000 2.224 273 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 273 E C -1.137 175.415 176.600 -0.080 0.000 0.878 273 E CA -0.469 55.861 56.400 -0.118 0.000 0.759 273 E CB 1.839 31.494 29.700 -0.075 0.000 1.164 273 E HN 0.814 nan 8.360 nan 0.000 0.414 274 T N 2.470 116.959 114.554 -0.108 0.000 2.952 274 T HA 0.126 4.476 4.350 -0.000 0.000 0.305 274 T C 0.357 175.015 174.700 -0.069 0.000 1.064 274 T CA -0.992 61.062 62.100 -0.077 0.000 1.008 274 T CB 0.993 69.808 68.868 -0.088 0.000 1.078 274 T HN 0.558 nan 8.240 nan 0.000 0.459 275 N N 1.254 119.928 118.700 -0.043 0.000 2.383 275 N HA -0.018 4.722 4.740 -0.000 0.000 0.192 275 N C -0.081 175.408 175.510 -0.034 0.000 1.141 275 N CA -0.074 52.955 53.050 -0.035 0.000 0.851 275 N CB -0.093 38.382 38.487 -0.022 0.000 0.976 275 N HN 0.324 nan 8.380 nan 0.000 0.465 276 N N 1.077 119.753 118.700 -0.040 0.000 2.645 276 N HA 0.212 4.952 4.740 -0.000 0.000 0.233 276 N C -0.579 174.909 175.510 -0.037 0.000 1.058 276 N CA -0.609 52.421 53.050 -0.033 0.000 0.942 276 N CB -0.008 38.462 38.487 -0.029 0.000 1.210 276 N HN 0.119 nan 8.380 nan 0.000 0.512 277 I N 1.061 121.614 120.570 -0.030 0.000 3.381 277 I HA 0.127 4.297 4.170 -0.000 0.000 0.275 277 I C 1.703 177.813 176.117 -0.012 0.000 1.252 277 I CA -0.203 61.084 61.300 -0.022 0.000 1.292 277 I CB 0.283 38.276 38.000 -0.013 0.000 1.396 277 I HN 0.415 nan 8.210 nan 0.000 0.637 278 R N 0.489 120.988 120.500 -0.001 0.000 3.953 278 R HA -0.237 4.103 4.340 -0.000 0.000 0.340 278 R C 0.706 177.010 176.300 0.007 0.000 1.195 278 R CA 1.671 57.775 56.100 0.006 0.000 0.929 278 R CB -1.203 29.096 30.300 -0.002 0.000 1.402 278 R HN 0.970 nan 8.270 nan 0.000 0.540 279 E N -1.515 118.687 120.200 0.004 0.000 3.001 279 E HA 0.142 4.492 4.350 -0.000 0.000 0.211 279 E C 1.672 178.285 176.600 0.021 0.000 1.026 279 E CA -0.027 56.380 56.400 0.011 0.000 1.614 279 E CB 0.104 29.803 29.700 -0.002 0.000 1.672 279 E HN 0.083 nan 8.360 nan 0.000 0.869 280 I N 2.534 123.095 120.570 -0.015 0.000 2.194 280 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 280 I C 2.383 178.532 176.117 0.052 0.000 1.093 280 I CA 1.658 62.937 61.300 -0.036 0.000 1.355 280 I CB -1.095 36.850 38.000 -0.091 0.000 1.046 280 I HN 0.367 nan 8.210 nan 0.000 0.413 281 E N 1.232 121.456 120.200 0.040 0.000 2.058 281 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 281 E C 2.028 178.671 176.600 0.072 0.000 0.997 281 E CA 1.635 58.068 56.400 0.054 0.000 0.801 281 E CB 0.039 29.761 29.700 0.037 0.000 0.746 281 E HN 0.546 nan 8.360 nan 0.000 0.450 282 E N -0.442 119.797 120.200 0.065 0.000 2.077 282 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 282 E C 2.092 178.743 176.600 0.086 0.000 0.989 282 E CA 1.560 57.998 56.400 0.064 0.000 0.800 282 E CB 0.255 29.985 29.700 0.051 0.000 0.746 282 E HN 0.179 nan 8.360 nan 0.000 0.452 283 V N -0.662 119.340 119.914 0.147 0.000 2.788 283 V HA -0.036 4.084 4.120 -0.000 0.000 0.241 283 V C 1.371 177.583 176.094 0.197 0.000 1.083 283 V CA 0.878 63.290 62.300 0.187 0.000 1.103 283 V CB -0.123 31.872 31.823 0.286 0.000 0.800 283 V HN 0.136 nan 8.190 nan 0.000 0.476 284 F N 0.804 120.753 119.950 -0.001 0.000 2.714 284 F HA 0.587 5.114 4.527 -0.000 0.000 0.294 284 F C 1.288 177.087 175.800 -0.002 0.000 1.120 284 F CA 0.543 58.541 58.000 -0.003 0.000 1.398 284 F CB 0.283 39.279 39.000 -0.007 0.000 1.120 284 F HN 0.303 nan 8.300 nan 0.000 0.589 285 G N -0.167 108.726 108.800 0.155 0.000 2.381 285 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.672 285 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.672 285 G C 0.282 175.224 174.900 0.071 0.000 1.324 285 G CA -0.519 44.630 45.100 0.082 0.000 0.975 285 G HN -0.164 nan 8.290 nan 0.000 0.593 286 I N 0.321 120.919 120.570 0.047 0.000 2.315 286 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 286 I C 2.533 178.672 176.117 0.036 0.000 1.117 286 I CA 1.620 62.943 61.300 0.038 0.000 1.404 286 I CB -0.973 37.043 38.000 0.027 0.000 1.071 286 I HN 0.622 nan 8.210 nan 0.000 0.419 287 E N 1.019 121.241 120.200 0.038 0.000 2.106 287 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 287 E C 2.320 178.944 176.600 0.040 0.000 0.984 287 E CA 1.296 57.716 56.400 0.033 0.000 0.806 287 E CB 0.039 29.756 29.700 0.029 0.000 0.750 287 E HN 0.435 nan 8.360 nan 0.000 0.458 288 A N 1.323 124.181 122.820 0.062 0.000 1.930 288 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 288 A C 2.396 179.999 177.584 0.032 0.000 1.175 288 A CA 1.710 53.787 52.037 0.067 0.000 0.627 288 A CB -0.461 18.625 19.000 0.142 0.000 0.815 288 A HN 0.252 nan 8.150 nan 0.000 0.443 289 A N -0.300 122.542 122.820 0.036 0.000 1.978 289 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 289 A C 2.244 179.836 177.584 0.012 0.000 1.170 289 A CA 1.674 53.722 52.037 0.019 0.000 0.636 289 A CB -0.502 18.515 19.000 0.029 0.000 0.810 289 A HN 0.548 nan 8.150 nan 0.000 0.448 290 R N -0.662 119.848 120.500 0.017 0.000 2.075 290 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 290 R C 2.031 178.335 176.300 0.006 0.000 1.126 290 R CA 1.457 57.565 56.100 0.012 0.000 0.963 290 R CB -0.211 30.097 30.300 0.014 0.000 0.858 290 R HN 0.507 nan 8.270 nan 0.000 0.435 291 E N 0.714 120.917 120.200 0.006 0.000 2.107 291 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 291 E C 1.901 178.494 176.600 -0.012 0.000 0.982 291 E CA 0.542 56.941 56.400 -0.001 0.000 0.809 291 E CB -0.037 29.665 29.700 0.003 0.000 0.756 291 E HN 0.331 nan 8.360 nan 0.000 0.459 292 I N 1.361 121.919 120.570 -0.020 0.000 2.439 292 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 292 I C 2.010 178.114 176.117 -0.022 0.000 1.139 292 I CA 0.642 61.922 61.300 -0.034 0.000 1.438 292 I CB -0.298 37.666 38.000 -0.060 0.000 1.085 292 I HN 0.059 nan 8.210 nan 0.000 0.427 293 I N 0.882 121.446 120.570 -0.011 0.000 2.179 293 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 293 I C 2.596 178.713 176.117 -0.001 0.000 1.088 293 I CA 1.556 62.854 61.300 -0.003 0.000 1.357 293 I CB -0.708 37.295 38.000 0.004 0.000 1.051 293 I HN 0.176 nan 8.210 nan 0.000 0.409 294 I N 0.541 121.110 120.570 -0.001 0.000 2.127 294 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 294 I C 2.787 178.903 176.117 -0.003 0.000 1.075 294 I CA 1.463 62.764 61.300 0.000 0.000 1.334 294 I CB -0.418 37.581 38.000 -0.001 0.000 1.040 294 I HN 0.099 nan 8.210 nan 0.000 0.405 295 R N 0.459 120.954 120.500 -0.009 0.000 2.148 295 R HA -0.186 4.154 4.340 -0.000 0.000 0.227 295 R C 2.069 178.363 176.300 -0.010 0.000 1.103 295 R CA 1.224 57.317 56.100 -0.012 0.000 0.983 295 R CB -0.046 30.242 30.300 -0.020 0.000 0.874 295 R HN 0.234 nan 8.270 nan 0.000 0.451 296 E N -0.540 119.654 120.200 -0.010 0.000 2.250 296 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 296 E C 1.396 177.996 176.600 -0.001 0.000 0.986 296 E CA 0.578 56.973 56.400 -0.008 0.000 0.849 296 E CB 0.178 29.871 29.700 -0.013 0.000 0.797 296 E HN 0.204 nan 8.360 nan 0.000 0.482 297 I N 0.130 120.702 120.570 0.003 0.000 2.235 297 I HA -0.142 4.028 4.170 -0.000 0.000 0.241 297 I C 2.017 178.141 176.117 0.011 0.000 1.085 297 I CA 0.860 62.166 61.300 0.009 0.000 1.378 297 I CB -1.147 36.861 38.000 0.014 0.000 1.076 297 I HN 0.044 nan 8.210 nan 0.000 0.415 298 S N 1.023 116.728 115.700 0.010 0.000 2.359 298 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 298 S C 2.017 176.622 174.600 0.008 0.000 1.035 298 S CA 1.591 59.797 58.200 0.010 0.000 1.018 298 S CB -0.367 62.837 63.200 0.006 0.000 0.876 298 S HN 0.362 nan 8.310 nan 0.000 0.448 299 K N 0.902 121.305 120.400 0.004 0.000 2.063 299 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 299 K C 1.988 178.592 176.600 0.006 0.000 1.048 299 K CA 1.208 57.497 56.287 0.004 0.000 0.928 299 K CB -0.291 32.209 32.500 0.001 0.000 0.713 299 K HN 0.158 nan 8.250 nan 0.000 0.442 300 V N 1.333 121.250 119.914 0.006 0.000 2.261 300 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 300 V C 2.225 178.324 176.094 0.009 0.000 1.047 300 V CA 1.760 64.064 62.300 0.007 0.000 1.015 300 V CB -0.311 31.516 31.823 0.007 0.000 0.642 300 V HN 0.277 nan 8.190 nan 0.000 0.446 301 L N 0.030 121.260 121.223 0.012 0.000 2.017 301 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 301 L C 2.687 179.564 176.870 0.012 0.000 1.073 301 L CA 1.869 56.717 54.840 0.014 0.000 0.745 301 L CB -1.034 41.037 42.059 0.019 0.000 0.894 301 L HN 0.303 nan 8.230 nan 0.000 0.432 302 A N -0.141 122.686 122.820 0.011 0.000 1.869 302 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 302 A C 2.280 179.870 177.584 0.009 0.000 1.203 302 A CA 2.391 54.434 52.037 0.010 0.000 0.638 302 A CB -0.693 18.312 19.000 0.008 0.000 0.831 302 A HN 0.454 nan 8.150 nan 0.000 0.450 303 E N -1.024 119.181 120.200 0.008 0.000 2.435 303 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 303 E C 1.777 178.381 176.600 0.008 0.000 1.029 303 E CA 0.150 56.555 56.400 0.008 0.000 0.865 303 E CB 0.059 29.763 29.700 0.007 0.000 0.833 303 E HN 0.543 nan 8.360 nan 0.000 0.510 304 Q N -0.143 119.661 119.800 0.008 0.000 2.444 304 Q HA 0.098 4.438 4.340 -0.000 0.000 0.206 304 Q C 0.658 176.663 176.000 0.008 0.000 0.948 304 Q CA 0.572 56.380 55.803 0.008 0.000 0.946 304 Q CB 0.620 29.363 28.738 0.008 0.000 1.027 304 Q HN 0.345 nan 8.270 nan 0.000 0.513 305 G N 1.565 110.371 108.800 0.009 0.000 2.804 305 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.230 305 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.230 305 G C -0.239 174.667 174.900 0.011 0.000 1.386 305 G CA -0.193 44.912 45.100 0.009 0.000 0.875 305 G HN 0.659 nan 8.290 nan 0.000 0.557 306 L N -1.503 119.727 121.223 0.012 0.000 3.177 306 L HA -0.117 4.223 4.340 -0.000 0.000 0.640 306 L C -0.421 176.459 176.870 0.018 0.000 1.018 306 L CA 1.037 55.885 54.840 0.014 0.000 1.288 306 L CB -0.710 41.356 42.059 0.012 0.000 1.594 306 L HN 0.890 nan 8.230 nan 0.000 0.796 307 D N 3.051 123.463 120.400 0.020 0.000 2.210 307 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 307 D C -0.336 175.988 176.300 0.040 0.000 1.078 307 D CA -0.068 53.948 54.000 0.026 0.000 0.875 307 D CB 2.283 43.095 40.800 0.021 0.000 1.175 307 D HN 0.351 nan 8.370 nan 0.000 0.440 308 V N 2.747 122.693 119.914 0.054 0.000 2.481 308 V HA 0.095 4.215 4.120 -0.000 0.000 0.286 308 V C -0.294 175.856 176.094 0.093 0.000 1.042 308 V CA -0.631 61.729 62.300 0.099 0.000 0.928 308 V CB 1.829 33.720 31.823 0.113 0.000 0.986 308 V HN 0.501 nan 8.190 nan 0.000 0.462 309 D N 5.749 126.210 120.400 0.102 0.000 2.487 309 D HA -0.007 4.633 4.640 -0.000 0.000 0.243 309 D C 1.247 177.489 176.300 -0.097 0.000 1.154 309 D CA 0.270 54.251 54.000 -0.032 0.000 0.876 309 D CB 0.798 41.524 40.800 -0.122 0.000 1.161 309 D HN 0.547 nan 8.370 nan 0.000 0.478 310 M N 3.157 122.714 119.600 -0.072 0.000 2.164 310 M HA -0.294 4.186 4.480 -0.000 0.000 0.251 310 M C 1.848 178.083 176.300 -0.109 0.000 1.087 310 M CA 1.680 56.941 55.300 -0.065 0.000 1.071 310 M CB -0.550 32.019 32.600 -0.051 0.000 1.347 310 M HN 0.465 nan 8.290 nan 0.000 0.399 311 R N -0.742 119.620 120.500 -0.229 0.000 2.096 311 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 311 R C 1.856 178.044 176.300 -0.187 0.000 1.127 311 R CA 1.847 57.802 56.100 -0.242 0.000 0.968 311 R CB -0.586 29.519 30.300 -0.325 0.000 0.861 311 R HN 0.612 nan 8.270 nan 0.000 0.440 312 H N -1.269 117.800 119.070 -0.001 0.000 2.395 312 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 312 H C 1.792 177.119 175.328 -0.002 0.000 1.070 312 H CA 1.406 57.453 56.048 -0.001 0.000 1.356 312 H CB -0.048 29.713 29.762 -0.001 0.000 1.401 312 H HN 0.129 nan 8.280 nan 0.000 0.524 313 I N 0.793 121.425 120.570 0.104 0.000 2.493 313 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 313 I C 1.800 177.935 176.117 0.029 0.000 1.160 313 I CA 0.800 62.133 61.300 0.056 0.000 1.445 313 I CB -0.194 37.830 38.000 0.039 0.000 1.086 313 I HN 0.237 nan 8.210 nan 0.000 0.433 314 L N 0.045 121.276 121.223 0.013 0.000 2.005 314 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 314 L C 2.578 179.458 176.870 0.016 0.000 1.072 314 L CA 1.404 56.248 54.840 0.006 0.000 0.744 314 L CB -0.591 41.462 42.059 -0.010 0.000 0.895 314 L HN 0.307 nan 8.230 nan 0.000 0.433 315 L N -0.316 120.924 121.223 0.028 0.000 2.079 315 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 315 L C 2.500 179.387 176.870 0.027 0.000 1.081 315 L CA 1.217 56.076 54.840 0.032 0.000 0.752 315 L CB -0.043 42.047 42.059 0.051 0.000 0.896 315 L HN 0.092 nan 8.230 nan 0.000 0.433 316 V N -0.021 119.914 119.914 0.035 0.000 2.270 316 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 316 V C 2.673 178.777 176.094 0.017 0.000 1.043 316 V CA 1.728 64.043 62.300 0.024 0.000 1.014 316 V CB -0.832 31.009 31.823 0.029 0.000 0.645 316 V HN 0.548 nan 8.190 nan 0.000 0.447 317 A N -1.222 121.609 122.820 0.018 0.000 2.121 317 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 317 A C 2.034 179.625 177.584 0.012 0.000 1.154 317 A CA 1.584 53.629 52.037 0.014 0.000 0.679 317 A CB -0.394 18.613 19.000 0.012 0.000 0.795 317 A HN 0.566 nan 8.150 nan 0.000 0.458 318 D N -0.554 119.853 120.400 0.011 0.000 2.240 318 D HA -0.023 4.617 4.640 -0.000 0.000 0.206 318 D C 1.999 178.303 176.300 0.006 0.000 0.963 318 D CA 1.082 55.087 54.000 0.008 0.000 0.863 318 D CB 0.341 41.145 40.800 0.007 0.000 0.973 318 D HN 0.223 nan 8.370 nan 0.000 0.501 319 V N 1.621 121.537 119.914 0.004 0.000 2.261 319 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 319 V C 2.615 178.708 176.094 -0.001 0.000 1.047 319 V CA 1.412 63.710 62.300 -0.002 0.000 1.015 319 V CB -0.568 31.250 31.823 -0.008 0.000 0.642 319 V HN 0.211 nan 8.190 nan 0.000 0.446 320 M N 1.021 120.624 119.600 0.005 0.000 2.279 320 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 320 M C 1.969 178.279 176.300 0.016 0.000 1.062 320 M CA 2.031 57.339 55.300 0.013 0.000 1.099 320 M CB -0.884 31.729 32.600 0.022 0.000 1.394 320 M HN 0.623 nan 8.290 nan 0.000 0.426 321 T N -2.228 112.334 114.554 0.013 0.000 3.086 321 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 321 T C 0.754 175.461 174.700 0.011 0.000 1.074 321 T CA -0.465 61.645 62.100 0.015 0.000 0.988 321 T CB -0.030 68.848 68.868 0.016 0.000 0.988 321 T HN 0.345 nan 8.240 nan 0.000 0.530 322 R N 1.623 122.126 120.500 0.006 0.000 2.594 322 R HA 0.273 4.613 4.340 -0.000 0.000 0.272 322 R C -0.687 175.613 176.300 0.000 0.000 1.074 322 R CA 0.586 56.688 56.100 0.002 0.000 1.105 322 R CB -0.290 30.009 30.300 -0.002 0.000 1.008 322 R HN 0.232 nan 8.270 nan 0.000 0.472 323 T N 2.617 117.171 114.554 0.000 0.000 4.200 323 T HA -0.129 4.221 4.350 -0.000 0.000 0.353 323 T C 0.861 175.565 174.700 0.006 0.000 0.755 323 T CA 0.629 62.729 62.100 -0.001 0.000 1.985 323 T CB -1.836 67.026 68.868 -0.010 0.000 1.847 323 T HN 1.199 nan 8.240 nan 0.000 0.900 324 G N 0.310 109.116 108.800 0.010 0.000 3.282 324 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.367 324 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.367 324 G C 0.642 175.556 174.900 0.023 0.000 1.377 324 G CA 0.688 45.797 45.100 0.016 0.000 1.254 324 G HN 1.685 nan 8.290 nan 0.000 0.717 325 V N 1.634 121.564 119.914 0.026 0.000 2.681 325 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 325 V C 1.417 177.538 176.094 0.046 0.000 1.077 325 V CA 0.509 62.833 62.300 0.040 0.000 1.224 325 V CB 1.236 33.088 31.823 0.049 0.000 0.879 325 V HN 0.980 nan 8.190 nan 0.000 0.494 326 V N 7.788 127.734 119.914 0.054 0.000 2.381 326 V HA 0.222 4.342 4.120 -0.000 0.000 0.257 326 V C 0.921 177.076 176.094 0.102 0.000 1.057 326 V CA -0.356 61.979 62.300 0.058 0.000 1.013 326 V CB -0.187 31.662 31.823 0.043 0.000 1.069 326 V HN 0.978 nan 8.190 nan 0.000 0.484 327 R N 4.606 125.166 120.500 0.100 0.000 2.532 327 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 327 R C -0.070 176.342 176.300 0.186 0.000 1.032 327 R CA -0.745 55.455 56.100 0.167 0.000 1.089 327 R CB 1.176 31.478 30.300 0.004 0.000 1.098 327 R HN 0.736 nan 8.270 nan 0.000 0.526 328 Q N 0.700 120.729 119.800 0.381 0.000 2.421 328 Q HA -0.019 4.321 4.340 -0.000 0.000 0.255 328 Q C 0.738 176.821 176.000 0.138 0.000 1.013 328 Q CA -0.268 55.702 55.803 0.278 0.000 0.895 328 Q CB 0.918 29.912 28.738 0.426 0.000 1.271 328 Q HN 0.717 nan 8.270 nan 0.000 0.460 329 I N 2.427 123.047 120.570 0.084 0.000 2.315 329 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 329 I C 1.042 177.165 176.117 0.010 0.000 1.117 329 I CA 1.777 63.095 61.300 0.030 0.000 1.404 329 I CB -0.505 37.510 38.000 0.023 0.000 1.071 329 I HN 0.738 nan 8.210 nan 0.000 0.419 330 G N -0.194 108.662 108.800 0.094 0.000 2.666 330 G HA2 0.107 4.067 3.960 -0.000 0.000 0.207 330 G HA3 0.107 4.067 3.960 -0.000 0.000 0.207 330 G C 0.804 175.816 174.900 0.186 0.000 1.481 330 G CA -0.068 45.134 45.100 0.169 0.000 1.071 330 G HN 0.268 nan 8.290 nan 0.000 0.572 331 R N 0.257 120.966 120.500 0.348 0.000 2.339 331 R HA -0.037 4.303 4.340 -0.000 0.000 0.199 331 R C 1.484 177.915 176.300 0.218 0.000 1.018 331 R CA 1.066 57.363 56.100 0.328 0.000 1.036 331 R CB -1.117 29.405 30.300 0.369 0.000 0.899 331 R HN 0.803 nan 8.270 nan 0.000 0.473 332 H N 0.197 119.330 119.070 0.105 0.000 2.415 332 H HA 0.081 4.636 4.556 -0.000 0.000 0.297 332 H C 0.774 176.132 175.328 0.050 0.000 1.048 332 H CA 1.540 57.628 56.048 0.067 0.000 1.365 332 H CB 0.410 30.203 29.762 0.051 0.000 1.421 332 H HN 0.268 nan 8.280 nan 0.000 0.533 333 G N 0.236 108.923 108.800 -0.188 0.000 2.710 333 G HA2 0.116 4.076 3.960 -0.000 0.000 0.198 333 G HA3 0.116 4.076 3.960 -0.000 0.000 0.198 333 G C 1.268 176.104 174.900 -0.106 0.000 1.797 333 G CA 0.379 45.320 45.100 -0.265 0.000 0.759 333 G HN 0.165 nan 8.290 nan 0.000 0.808 334 V N 1.134 121.010 119.914 -0.063 0.000 2.233 334 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 334 V C 2.999 179.030 176.094 -0.105 0.000 1.050 334 V CA 2.663 64.921 62.300 -0.070 0.000 1.010 334 V CB -0.698 31.092 31.823 -0.054 0.000 0.637 334 V HN 0.570 nan 8.190 nan 0.000 0.444 335 T N -0.620 113.832 114.554 -0.169 0.000 3.160 335 T HA 0.052 4.402 4.350 -0.000 0.000 0.257 335 T C 1.357 175.962 174.700 -0.158 0.000 1.147 335 T CA 1.034 62.963 62.100 -0.284 0.000 1.064 335 T CB -0.290 68.163 68.868 -0.692 0.000 0.949 335 T HN 0.567 nan 8.240 nan 0.000 0.526 336 G N 0.847 109.617 108.800 -0.050 0.000 3.233 336 G HA2 0.212 4.172 3.960 -0.000 0.000 0.234 336 G HA3 0.212 4.172 3.960 -0.000 0.000 0.234 336 G C 0.341 175.252 174.900 0.020 0.000 1.137 336 G CA -0.311 44.815 45.100 0.044 0.000 0.763 336 G HN 0.749 nan 8.290 nan 0.000 0.549 337 E N 0.736 120.921 120.200 -0.024 0.000 2.416 337 E HA 0.128 4.478 4.350 -0.000 0.000 0.254 337 E C 0.228 176.827 176.600 -0.001 0.000 1.241 337 E CA -0.718 55.668 56.400 -0.023 0.000 0.969 337 E CB 0.399 30.076 29.700 -0.038 0.000 0.999 337 E HN 0.054 nan 8.360 nan 0.000 0.481 338 K N 2.449 122.847 120.400 -0.003 0.000 2.307 338 K HA 0.036 4.356 4.320 -0.000 0.000 0.219 338 K C -0.944 175.659 176.600 0.006 0.000 1.220 338 K CA 0.045 56.336 56.287 0.006 0.000 1.208 338 K CB -0.852 31.647 32.500 -0.001 0.000 1.270 338 K HN 0.297 nan 8.250 nan 0.000 0.225 339 N N 0.741 119.449 118.700 0.013 0.000 2.495 339 N HA 0.022 4.762 4.740 -0.000 0.000 0.294 339 N C -0.517 175.002 175.510 0.015 0.000 1.276 339 N CA -0.795 52.260 53.050 0.009 0.000 0.973 339 N CB 0.472 38.958 38.487 -0.000 0.000 1.143 339 N HN 0.422 nan 8.380 nan 0.000 0.589 340 S N 0.099 115.811 115.700 0.021 0.000 2.499 340 S HA 0.140 4.610 4.470 -0.000 0.000 0.275 340 S C 1.571 176.192 174.600 0.034 0.000 1.257 340 S CA -0.781 57.432 58.200 0.021 0.000 1.050 340 S CB -0.009 63.221 63.200 0.051 0.000 0.937 340 S HN 0.381 nan 8.310 nan 0.000 0.490 341 V N 5.010 124.941 119.914 0.029 0.000 2.439 341 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 341 V C 1.843 177.961 176.094 0.041 0.000 1.074 341 V CA 1.815 64.143 62.300 0.047 0.000 1.076 341 V CB -1.164 30.691 31.823 0.053 0.000 0.664 341 V HN 0.769 nan 8.190 nan 0.000 0.461 342 L N 0.907 122.170 121.223 0.066 0.000 2.093 342 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 342 L C 2.879 179.780 176.870 0.052 0.000 1.085 342 L CA 2.002 56.890 54.840 0.080 0.000 0.755 342 L CB -0.952 41.199 42.059 0.153 0.000 0.904 342 L HN 0.373 nan 8.230 nan 0.000 0.435 343 A N -0.582 122.268 122.820 0.050 0.000 1.969 343 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 343 A C 2.425 180.010 177.584 0.002 0.000 1.169 343 A CA 1.317 53.372 52.037 0.030 0.000 0.635 343 A CB -0.356 18.660 19.000 0.027 0.000 0.810 343 A HN 0.318 nan 8.150 nan 0.000 0.445 344 R N -0.879 119.587 120.500 -0.056 0.000 2.200 344 R HA 0.176 4.516 4.340 -0.000 0.000 0.208 344 R C 2.150 178.249 176.300 -0.335 0.000 1.033 344 R CA 0.842 56.825 56.100 -0.194 0.000 1.000 344 R CB -0.177 29.949 30.300 -0.289 0.000 0.906 344 R HN 0.464 nan 8.270 nan 0.000 0.462 345 A N 0.360 123.071 122.820 -0.182 0.000 2.072 345 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 345 A C 2.048 179.609 177.584 -0.037 0.000 1.156 345 A CA 1.126 53.101 52.037 -0.103 0.000 0.701 345 A CB -0.124 18.871 19.000 -0.007 0.000 0.816 345 A HN 0.323 nan 8.150 nan 0.000 0.458 346 A N -1.324 121.496 122.820 0.000 0.000 2.072 346 A HA 0.376 4.696 4.320 -0.000 0.000 0.216 346 A C 0.621 178.247 177.584 0.069 0.000 1.156 346 A CA 0.146 52.203 52.037 0.032 0.000 0.701 346 A CB -0.283 18.744 19.000 0.045 0.000 0.816 346 A HN 0.525 nan 8.150 nan 0.000 0.458 347 F N 0.074 119.981 119.950 -0.073 0.000 2.397 347 F HA 0.449 4.976 4.527 -0.000 0.000 0.331 347 F C 1.153 176.924 175.800 -0.049 0.000 1.090 347 F CA -0.198 57.769 58.000 -0.055 0.000 1.065 347 F CB 1.078 40.045 39.000 -0.055 0.000 1.184 347 F HN 0.512 nan 8.300 nan 0.000 0.499 348 E N 2.986 122.511 120.200 -1.126 0.000 4.250 348 E HA -0.281 4.069 4.350 -0.000 0.000 0.325 348 E C 0.152 176.574 176.600 -0.296 0.000 0.640 348 E CA 1.117 57.101 56.400 -0.693 0.000 1.343 348 E CB -0.960 28.473 29.700 -0.445 0.000 1.759 348 E HN 1.190 nan 8.360 nan 0.000 0.401 349 V N 0.646 120.440 119.914 -0.199 0.000 6.177 349 V HA -0.207 3.913 4.120 -0.000 0.000 0.277 349 V C -0.447 175.618 176.094 -0.048 0.000 0.580 349 V CA 2.341 64.588 62.300 -0.089 0.000 0.697 349 V CB -1.332 30.450 31.823 -0.068 0.000 0.575 349 V HN 0.577 nan 8.190 nan 0.000 0.569 350 T N 3.325 117.865 114.554 -0.024 0.000 2.887 350 T HA 0.680 5.030 4.350 -0.000 0.000 0.288 350 T C 0.608 175.344 174.700 0.060 0.000 1.021 350 T CA 0.052 62.170 62.100 0.030 0.000 1.000 350 T CB 1.947 70.875 68.868 0.099 0.000 1.034 350 T HN 0.345 nan 8.240 nan 0.000 0.467 351 V N 4.511 124.461 119.914 0.061 0.000 2.492 351 V HA 0.101 4.221 4.120 -0.000 0.000 0.241 351 V C 2.385 178.529 176.094 0.082 0.000 1.041 351 V CA 0.977 63.313 62.300 0.059 0.000 1.057 351 V CB -0.462 31.381 31.823 0.033 0.000 0.711 351 V HN 0.850 nan 8.190 nan 0.000 0.468 352 K N -0.448 119.995 120.400 0.072 0.000 2.520 352 K HA -0.151 4.168 4.320 -0.000 0.000 0.197 352 K C 1.968 178.572 176.600 0.007 0.000 1.043 352 K CA 0.926 57.232 56.287 0.031 0.000 0.944 352 K CB -0.213 32.288 32.500 0.002 0.000 0.770 352 K HN 0.586 nan 8.250 nan 0.000 0.480 353 H N 0.280 119.360 119.070 0.017 0.000 2.294 353 H HA -0.007 4.549 4.556 -0.000 0.000 0.306 353 H C 2.116 177.454 175.328 0.017 0.000 1.065 353 H CA 1.320 57.381 56.048 0.022 0.000 1.343 353 H CB -0.065 29.717 29.762 0.034 0.000 1.396 353 H HN 0.084 nan 8.280 nan 0.000 0.506 354 L N 0.702 122.019 121.223 0.156 0.000 2.064 354 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 354 L C 2.680 179.579 176.870 0.050 0.000 1.077 354 L CA 1.061 55.952 54.840 0.085 0.000 0.766 354 L CB -0.560 41.538 42.059 0.065 0.000 0.890 354 L HN 0.167 nan 8.230 nan 0.000 0.435 355 L N -0.669 120.576 121.223 0.037 0.000 1.994 355 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 355 L C 2.087 178.961 176.870 0.006 0.000 1.071 355 L CA 1.367 56.217 54.840 0.016 0.000 0.745 355 L CB -0.627 41.436 42.059 0.007 0.000 0.892 355 L HN 0.201 nan 8.230 nan 0.000 0.431 356 D N -0.059 120.338 120.400 -0.005 0.000 2.309 356 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 356 D C 2.062 178.361 176.300 -0.001 0.000 0.968 356 D CA 1.104 55.093 54.000 -0.019 0.000 0.882 356 D CB -0.016 40.748 40.800 -0.059 0.000 0.918 356 D HN 0.340 nan 8.370 nan 0.000 0.503 357 A N 0.646 123.479 122.820 0.021 0.000 1.898 357 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 357 A C 2.250 179.840 177.584 0.011 0.000 1.183 357 A CA 1.524 53.576 52.037 0.025 0.000 0.622 357 A CB -0.618 18.409 19.000 0.045 0.000 0.824 357 A HN 0.217 nan 8.150 nan 0.000 0.444 358 A N -0.269 122.558 122.820 0.011 0.000 1.969 358 A HA 0.268 4.588 4.320 -0.000 0.000 0.218 358 A C 2.396 179.980 177.584 0.000 0.000 1.169 358 A CA 1.809 53.849 52.037 0.005 0.000 0.635 358 A CB -0.735 18.270 19.000 0.008 0.000 0.810 358 A HN 0.872 nan 8.150 nan 0.000 0.445 359 A N -0.420 122.400 122.820 -0.001 0.000 1.855 359 A HA -0.038 4.282 4.320 -0.000 0.000 0.213 359 A C 2.043 179.623 177.584 -0.006 0.000 1.195 359 A CA 0.944 52.978 52.037 -0.005 0.000 0.610 359 A CB -0.378 18.618 19.000 -0.007 0.000 0.837 359 A HN 0.307 nan 8.150 nan 0.000 0.444 360 R N -0.471 120.025 120.500 -0.007 0.000 2.357 360 R HA -0.008 4.332 4.340 -0.000 0.000 0.202 360 R C 1.211 177.506 176.300 -0.008 0.000 1.047 360 R CA 0.701 56.796 56.100 -0.008 0.000 1.034 360 R CB -1.086 29.210 30.300 -0.008 0.000 0.875 360 R HN 0.895 nan 8.270 nan 0.000 0.473 361 G N 1.980 110.776 108.800 -0.008 0.000 2.221 361 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 361 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 361 G C -0.372 174.519 174.900 -0.014 0.000 1.041 361 G CA 0.136 45.229 45.100 -0.010 0.000 0.807 361 G HN 0.282 nan 8.290 nan 0.000 0.502 362 D N 0.615 121.009 120.400 -0.011 0.000 2.426 362 D HA 0.178 4.818 4.640 -0.000 0.000 0.271 362 D C 1.148 177.430 176.300 -0.031 0.000 1.376 362 D CA 0.388 54.379 54.000 -0.016 0.000 1.149 362 D CB 0.654 41.452 40.800 -0.002 0.000 1.118 362 D HN 0.185 nan 8.370 nan 0.000 0.529 363 V N 2.941 122.831 119.914 -0.040 0.000 2.529 363 V HA -0.032 4.088 4.120 -0.000 0.000 0.292 363 V C 0.642 176.684 176.094 -0.087 0.000 1.028 363 V CA 0.403 62.667 62.300 -0.061 0.000 1.074 363 V CB 1.215 33.005 31.823 -0.055 0.000 0.958 363 V HN 0.341 nan 8.190 nan 0.000 0.481 364 E N 3.771 123.891 120.200 -0.134 0.000 2.241 364 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 364 E C -0.058 176.316 176.600 -0.376 0.000 0.882 364 E CA -0.416 55.867 56.400 -0.195 0.000 0.769 364 E CB 1.444 31.053 29.700 -0.153 0.000 1.185 364 E HN 0.693 nan 8.360 nan 0.000 0.415 365 E N 2.748 122.741 120.200 -0.344 0.000 4.569 365 E HA 0.261 4.611 4.350 -0.000 0.000 0.455 365 E C 0.033 176.203 176.600 -0.717 0.000 1.200 365 E CA 0.088 56.217 56.400 -0.450 0.000 2.838 365 E CB 0.265 29.856 29.700 -0.182 0.000 1.844 365 E HN 0.549 nan 8.360 nan 0.000 0.714 366 F N -0.953 118.993 119.950 -0.006 0.000 2.043 366 F HA 0.119 4.646 4.527 -0.000 0.000 0.236 366 F C 1.416 177.225 175.800 0.014 0.000 1.117 366 F CA -0.443 57.560 58.000 0.005 0.000 1.263 366 F CB 0.135 39.139 39.000 0.007 0.000 1.642 366 F HN 0.190 nan 8.300 nan 0.000 0.518 367 K N -0.093 120.446 120.400 0.231 0.000 10.883 367 K HA -0.211 4.109 4.320 -0.000 0.000 0.526 367 K C 0.869 177.533 176.600 0.106 0.000 0.382 367 K CA 1.401 57.765 56.287 0.128 0.000 1.943 367 K CB -2.315 30.229 32.500 0.073 0.000 0.766 367 K HN 0.548 nan 8.250 nan 0.000 1.214 368 G N 1.025 109.883 108.800 0.096 0.000 2.667 368 G HA2 0.307 4.267 3.960 -0.000 0.000 0.250 368 G HA3 0.307 4.267 3.960 -0.000 0.000 0.250 368 G C 1.492 176.427 174.900 0.058 0.000 1.212 368 G CA 0.548 45.685 45.100 0.062 0.000 0.874 368 G HN 0.320 nan 8.290 nan 0.000 0.561 369 V N 0.047 119.978 119.914 0.028 0.000 2.237 369 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 369 V C 2.801 178.900 176.094 0.007 0.000 1.046 369 V CA 1.951 64.258 62.300 0.012 0.000 1.007 369 V CB -1.414 30.409 31.823 -0.000 0.000 0.638 369 V HN 0.440 nan 8.190 nan 0.000 0.445 370 V N 1.512 121.434 119.914 0.014 0.000 2.252 370 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 370 V C 2.729 178.831 176.094 0.012 0.000 1.056 370 V CA 2.586 64.894 62.300 0.013 0.000 1.022 370 V CB -1.303 30.533 31.823 0.022 0.000 0.641 370 V HN 0.611 nan 8.190 nan 0.000 0.445 371 E N 0.528 120.754 120.200 0.045 0.000 2.150 371 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 371 E C 1.997 178.526 176.600 -0.118 0.000 0.985 371 E CA 0.974 57.413 56.400 0.065 0.000 0.814 371 E CB -0.472 29.389 29.700 0.269 0.000 0.752 371 E HN 0.552 nan 8.360 nan 0.000 0.466 372 N N 0.175 118.812 118.700 -0.105 0.000 2.409 372 N HA 0.014 4.754 4.740 -0.000 0.000 0.179 372 N C 1.481 176.911 175.510 -0.132 0.000 1.032 372 N CA 0.681 53.619 53.050 -0.186 0.000 0.898 372 N CB 0.195 38.656 38.487 -0.043 0.000 0.971 372 N HN 0.248 nan 8.380 nan 0.000 0.441 373 I N 0.229 120.750 120.570 -0.082 0.000 2.716 373 I HA -0.067 4.103 4.170 -0.000 0.000 0.259 373 I C 1.881 177.957 176.117 -0.068 0.000 1.172 373 I CA 0.398 61.661 61.300 -0.062 0.000 1.478 373 I CB 0.071 38.050 38.000 -0.035 0.000 1.104 373 I HN -0.029 nan 8.210 nan 0.000 0.439 374 I N 0.376 120.900 120.570 -0.076 0.000 2.193 374 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 374 I C 2.500 178.556 176.117 -0.103 0.000 1.084 374 I CA 1.306 62.570 61.300 -0.061 0.000 1.365 374 I CB -0.185 37.803 38.000 -0.020 0.000 1.064 374 I HN 0.132 nan 8.210 nan 0.000 0.410 375 I N 0.747 121.180 120.570 -0.228 0.000 2.226 375 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 375 I C 1.571 177.588 176.117 -0.167 0.000 1.100 375 I CA 1.942 63.069 61.300 -0.289 0.000 1.374 375 I CB -0.358 37.164 38.000 -0.796 0.000 1.057 375 I HN 0.415 nan 8.210 nan 0.000 0.413 376 G N -1.192 107.526 108.800 -0.138 0.000 2.164 376 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.154 376 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.154 376 G C 0.396 175.292 174.900 -0.007 0.000 1.014 376 G CA -0.004 45.061 45.100 -0.059 0.000 0.683 376 G HN 0.559 nan 8.290 nan 0.000 0.500 377 H N 1.871 120.836 119.070 -0.174 0.000 2.604 377 H HA 0.359 4.915 4.556 -0.000 0.000 0.306 377 H C -2.062 173.207 175.328 -0.098 0.000 1.075 377 H CA -1.675 54.293 56.048 -0.133 0.000 1.357 377 H CB 1.513 31.168 29.762 -0.177 0.000 1.426 377 H HN 0.037 nan 8.280 nan 0.000 0.470 378 P HA -0.160 nan 4.420 nan 0.000 0.263 378 P C 0.010 177.209 177.300 -0.168 0.000 1.162 378 P CA 0.654 63.637 63.100 -0.195 0.000 0.758 378 P CB 0.255 31.815 31.700 -0.234 0.000 0.773 379 I N -0.105 120.409 120.570 -0.093 0.000 2.634 379 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 379 I C 0.918 177.005 176.117 -0.049 0.000 1.124 379 I CA -0.286 60.981 61.300 -0.055 0.000 1.417 379 I CB 0.313 38.291 38.000 -0.036 0.000 1.396 379 I HN 0.057 nan 8.210 nan 0.000 0.571 380 K N 4.816 125.203 120.400 -0.022 0.000 2.546 380 K HA 0.253 4.572 4.320 -0.000 0.000 0.198 380 K C -0.653 175.941 176.600 -0.010 0.000 1.028 380 K CA 0.192 56.472 56.287 -0.013 0.000 1.150 380 K CB -0.573 31.936 32.500 0.015 0.000 0.876 380 K HN 0.614 nan 8.250 nan 0.000 0.508 381 L N -4.747 116.468 121.223 -0.014 0.000 2.309 381 L HA 0.851 5.191 4.340 -0.000 0.000 0.261 381 L C 0.780 177.641 176.870 -0.015 0.000 1.021 381 L CA -0.760 54.073 54.840 -0.011 0.000 0.823 381 L CB 1.037 43.092 42.059 -0.006 0.000 1.366 381 L HN 0.090 nan 8.230 nan 0.000 0.423 382 G N 0.845 109.638 108.800 -0.011 0.000 2.531 382 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.274 382 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.274 382 G C 0.816 175.707 174.900 -0.015 0.000 1.159 382 G CA 1.166 46.259 45.100 -0.012 0.000 0.969 382 G HN 1.612 nan 8.290 nan 0.000 0.554 383 T N -0.698 113.845 114.554 -0.018 0.000 3.007 383 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 383 T C 2.364 177.049 174.700 -0.026 0.000 1.107 383 T CA 1.754 63.842 62.100 -0.020 0.000 1.118 383 T CB -0.438 68.417 68.868 -0.021 0.000 0.889 383 T HN 1.843 nan 8.240 nan 0.000 0.506 384 G N 0.360 109.142 108.800 -0.031 0.000 2.679 384 G HA2 0.082 4.042 3.960 -0.000 0.000 0.212 384 G HA3 0.082 4.042 3.960 -0.000 0.000 0.212 384 G C 1.347 176.230 174.900 -0.028 0.000 1.137 384 G CA 0.331 45.408 45.100 -0.039 0.000 0.787 384 G HN 0.521 nan 8.290 nan 0.000 0.534 385 M N 0.090 119.679 119.600 -0.019 0.000 2.447 385 M HA 0.231 4.711 4.480 -0.000 0.000 0.266 385 M C 1.092 177.386 176.300 -0.010 0.000 1.120 385 M CA 0.251 55.545 55.300 -0.011 0.000 1.166 385 M CB 0.436 33.031 32.600 -0.008 0.000 1.349 385 M HN -0.018 nan 8.290 nan 0.000 0.463 386 V N 3.465 123.372 119.914 -0.012 0.000 2.521 386 V HA 0.087 4.207 4.120 -0.000 0.000 0.286 386 V C -0.429 175.658 176.094 -0.010 0.000 1.034 386 V CA -0.306 61.989 62.300 -0.010 0.000 1.045 386 V CB 0.433 32.250 31.823 -0.010 0.000 0.974 386 V HN 0.453 nan 8.190 nan 0.000 0.480 387 E N 7.189 127.385 120.200 -0.007 0.000 2.191 387 E HA 0.657 5.007 4.350 -0.000 0.000 0.274 387 E C -1.246 175.351 176.600 -0.005 0.000 0.948 387 E CA -0.915 55.481 56.400 -0.006 0.000 0.802 387 E CB 2.117 31.815 29.700 -0.003 0.000 1.137 387 E HN 0.651 nan 8.360 nan 0.000 0.397 388 L N 1.375 122.595 121.223 -0.005 0.000 2.303 388 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 388 L C -0.393 176.475 176.870 -0.003 0.000 1.011 388 L CA -0.963 53.874 54.840 -0.005 0.000 0.818 388 L CB 2.445 44.500 42.059 -0.006 0.000 1.326 388 L HN 0.636 nan 8.230 nan 0.000 0.435 389 T N 1.730 116.282 114.554 -0.003 0.000 3.011 389 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 389 T C -0.879 173.820 174.700 -0.002 0.000 0.997 389 T CA -0.427 61.672 62.100 -0.002 0.000 1.007 389 T CB 1.791 70.658 68.868 -0.001 0.000 1.017 389 T HN 0.460 nan 8.240 nan 0.000 0.443 390 M N 2.943 122.542 119.600 -0.001 0.000 2.535 390 M HA 0.661 5.141 4.480 -0.000 0.000 0.314 390 M C -1.293 175.007 176.300 -0.001 0.000 1.153 390 M CA -0.416 54.883 55.300 -0.001 0.000 0.924 390 M CB 1.586 34.185 32.600 -0.002 0.000 1.710 390 M HN 0.412 nan 8.290 nan 0.000 0.451 391 R N 3.883 124.382 120.500 -0.001 0.000 2.338 391 R HA 0.462 4.802 4.340 -0.000 0.000 0.317 391 R C -1.955 174.345 176.300 -0.001 0.000 0.968 391 R CA -1.554 54.545 56.100 -0.001 0.000 0.849 391 R CB 0.503 30.802 30.300 -0.001 0.000 1.128 391 R HN 0.529 nan 8.270 nan 0.000 0.448 392 P HA 0.087 nan 4.420 nan 0.000 0.233 392 P C -0.563 176.737 177.300 -0.000 0.000 1.167 392 P CA 0.223 63.323 63.100 -0.000 0.000 0.770 392 P CB 0.244 31.944 31.700 0.000 0.000 0.837 393 I N -2.260 118.310 120.570 -0.000 0.000 8.673 393 I HA -0.231 3.939 4.170 -0.000 0.000 0.126 393 I C 0.323 176.440 176.117 -0.000 0.000 1.860 393 I CA -0.101 61.199 61.300 -0.000 0.000 2.038 393 I CB -0.501 37.499 38.000 -0.000 0.000 3.874 393 I HN -0.100 nan 8.210 nan 0.000 0.169 394 L N 0.000 121.223 121.223 0.000 0.000 2.949 394 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 394 L CA 0.000 54.840 54.840 0.000 0.000 0.813 394 L CB 0.000 42.059 42.059 0.000 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502