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 3cuk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLXXXX XPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLXXXX DATA SEQUENCE XNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 R N 3.100 123.626 120.500 0.043 0.000 2.221 2 R HA 0.777 5.115 4.340 -0.004 0.000 0.327 2 R C -1.255 175.055 176.300 0.016 0.000 1.033 2 R CA -0.682 55.433 56.100 0.026 0.000 0.887 2 R CB 1.644 31.951 30.300 0.012 0.000 1.057 2 R HN 0.606 nan 8.270 nan 0.000 0.455 3 V N 4.435 124.343 119.914 -0.011 0.000 2.487 3 V HA 0.371 4.489 4.120 -0.004 0.000 0.298 3 V C -0.455 175.564 176.094 -0.124 0.000 1.028 3 V CA -0.733 61.540 62.300 -0.044 0.000 0.860 3 V CB 2.209 33.989 31.823 -0.070 0.000 0.991 3 V HN 0.424 nan 8.190 nan 0.000 0.427 4 V N 5.482 125.304 119.914 -0.154 0.000 2.531 4 V HA 0.507 4.624 4.120 -0.004 0.000 0.301 4 V C -0.391 175.571 176.094 -0.221 0.000 1.034 4 V CA -0.674 61.456 62.300 -0.284 0.000 0.865 4 V CB 2.140 33.708 31.823 -0.426 0.000 0.995 4 V HN 0.577 nan 8.190 nan 0.000 0.424 5 V N 6.190 125.961 119.914 -0.239 0.000 2.394 5 V HA 0.507 4.625 4.120 -0.004 0.000 0.282 5 V C -0.115 175.910 176.094 -0.115 0.000 1.031 5 V CA -0.377 61.836 62.300 -0.146 0.000 0.881 5 V CB 1.623 33.358 31.823 -0.146 0.000 0.982 5 V HN 0.675 nan 8.190 nan 0.000 0.451 6 I N 4.236 124.787 120.570 -0.031 0.000 2.354 6 I HA 0.786 4.953 4.170 -0.004 0.000 0.292 6 I C 0.607 176.728 176.117 0.006 0.000 0.989 6 I CA -0.169 61.132 61.300 0.001 0.000 1.188 6 I CB 1.518 39.539 38.000 0.034 0.000 1.342 6 I HN 0.860 nan 8.210 nan 0.000 0.457 7 G N 4.284 113.062 108.800 -0.037 0.000 3.187 7 G HA2 0.191 4.148 3.960 -0.004 0.000 0.682 7 G HA3 0.191 4.148 3.960 -0.004 0.000 0.682 7 G C -0.530 174.327 174.900 -0.070 0.000 1.266 7 G CA -0.332 44.742 45.100 -0.043 0.000 0.902 7 G HN 0.921 nan 8.290 nan 0.000 0.589 8 A N 1.396 124.145 122.820 -0.119 0.000 2.793 8 A HA 0.792 5.109 4.320 -0.004 0.000 0.301 8 A C 1.252 178.850 177.584 0.023 0.000 1.172 8 A CA 1.039 53.057 52.037 -0.032 0.000 0.973 8 A CB -0.126 18.873 19.000 -0.001 0.000 1.164 8 A HN 2.081 nan 8.150 nan 0.000 0.542 9 G N -1.546 107.274 108.800 0.032 0.000 2.543 9 G HA2 0.359 4.317 3.960 -0.004 0.000 0.290 9 G HA3 0.359 4.317 3.960 -0.004 0.000 0.290 9 G C 1.115 176.043 174.900 0.046 0.000 1.310 9 G CA 0.293 45.428 45.100 0.058 0.000 1.025 9 G HN 0.455 nan 8.290 nan 0.000 0.502 10 V N 0.036 119.975 119.914 0.040 0.000 2.439 10 V HA -0.172 3.946 4.120 -0.004 0.000 0.253 10 V C 2.510 178.641 176.094 0.062 0.000 1.074 10 V CA 1.600 63.919 62.300 0.033 0.000 1.076 10 V CB -0.521 31.322 31.823 0.032 0.000 0.664 10 V HN 0.535 nan 8.190 nan 0.000 0.461 11 I N 0.598 121.186 120.570 0.030 0.000 2.233 11 I HA -0.062 4.105 4.170 -0.004 0.000 0.243 11 I C 2.683 178.830 176.117 0.051 0.000 1.093 11 I CA 1.814 63.125 61.300 0.019 0.000 1.380 11 I CB -2.045 35.954 38.000 -0.001 0.000 1.067 11 I HN 0.409 nan 8.210 nan 0.000 0.413 12 G N 1.014 109.841 108.800 0.046 0.000 2.402 12 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.216 12 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.216 12 G C 1.833 176.734 174.900 0.002 0.000 1.162 12 G CA 0.323 45.434 45.100 0.018 0.000 0.777 12 G HN 0.288 nan 8.290 nan 0.000 0.539 13 L N 0.297 121.532 121.223 0.020 0.000 2.072 13 L HA -0.008 4.329 4.340 -0.004 0.000 0.205 13 L C 3.040 179.957 176.870 0.077 0.000 1.079 13 L CA 0.870 55.724 54.840 0.025 0.000 0.752 13 L CB -0.679 41.407 42.059 0.044 0.000 0.906 13 L HN 0.249 nan 8.230 nan 0.000 0.436 14 S N -0.121 115.659 115.700 0.133 0.000 2.427 14 S HA -0.275 4.193 4.470 -0.004 0.000 0.231 14 S C 2.006 176.701 174.600 0.158 0.000 1.045 14 S CA 2.458 60.824 58.200 0.276 0.000 1.154 14 S CB -0.369 63.030 63.200 0.331 0.000 1.093 14 S HN 0.440 nan 8.310 nan 0.000 0.422 15 T N 1.969 116.550 114.554 0.046 0.000 2.778 15 T HA -0.124 4.224 4.350 -0.004 0.000 0.269 15 T C 1.886 176.559 174.700 -0.045 0.000 1.050 15 T CA 1.385 63.454 62.100 -0.052 0.000 1.137 15 T CB -0.605 68.234 68.868 -0.048 0.000 0.860 15 T HN 0.516 nan 8.240 nan 0.000 0.468 16 A N 1.104 123.917 122.820 -0.013 0.000 1.897 16 A HA 0.067 4.384 4.320 -0.004 0.000 0.215 16 A C 2.206 179.810 177.584 0.034 0.000 1.181 16 A CA 1.139 53.157 52.037 -0.031 0.000 0.620 16 A CB -0.623 18.346 19.000 -0.051 0.000 0.821 16 A HN 0.425 nan 8.150 nan 0.000 0.443 17 L N -0.306 120.973 121.223 0.094 0.000 2.156 17 L HA -0.069 4.269 4.340 -0.004 0.000 0.208 17 L C 2.440 179.426 176.870 0.194 0.000 1.095 17 L CA 2.164 57.096 54.840 0.153 0.000 0.770 17 L CB -0.900 41.290 42.059 0.219 0.000 0.914 17 L HN 0.544 nan 8.230 nan 0.000 0.439 18 C N -0.703 118.670 119.300 0.122 0.000 2.475 18 C HA 0.009 4.466 4.460 -0.004 0.000 0.279 18 C C 2.651 177.640 174.990 -0.001 0.000 1.322 18 C CA 0.409 59.435 59.018 0.014 0.000 1.734 18 C CB -0.944 26.573 27.740 -0.370 0.000 2.005 18 C HN 0.578 nan 8.230 nan 0.000 0.495 19 I N 0.696 121.258 120.570 -0.013 0.000 2.208 19 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 19 I C 2.883 179.056 176.117 0.093 0.000 1.097 19 I CA 2.125 63.429 61.300 0.006 0.000 1.363 19 I CB -0.767 37.081 38.000 -0.254 0.000 1.051 19 I HN 0.566 nan 8.210 nan 0.000 0.413 20 H N 0.985 120.066 119.070 0.020 0.000 2.363 20 H HA -0.157 4.397 4.556 -0.003 0.000 0.301 20 H C 2.027 177.457 175.328 0.170 0.000 1.074 20 H CA 1.713 57.815 56.048 0.091 0.000 1.354 20 H CB 0.111 29.913 29.762 0.067 0.000 1.397 20 H HN 0.366 nan 8.280 nan 0.000 0.516 21 E N 0.047 120.436 120.200 0.316 0.000 2.171 21 E HA -0.200 4.147 4.350 -0.004 0.000 0.197 21 E C 2.235 178.871 176.600 0.060 0.000 0.997 21 E CA 1.255 57.816 56.400 0.268 0.000 0.810 21 E CB 0.180 30.032 29.700 0.253 0.000 0.738 21 E HN 0.317 nan 8.360 nan 0.000 0.467 22 R N -1.853 118.587 120.500 -0.100 0.000 2.206 22 R HA 0.065 4.402 4.340 -0.004 0.000 0.198 22 R C 0.734 176.607 176.300 -0.712 0.000 0.986 22 R CA 0.720 56.555 56.100 -0.441 0.000 1.029 22 R CB 0.408 30.314 30.300 -0.658 0.000 0.966 22 R HN 0.191 nan 8.270 nan 0.000 0.487 23 Y N -1.340 118.906 120.300 -0.090 0.000 2.588 23 Y HA 0.101 4.649 4.550 -0.004 0.000 0.247 23 Y C 1.344 177.166 175.900 -0.130 0.000 1.157 23 Y CA -0.298 57.767 58.100 -0.059 0.000 1.215 23 Y CB 0.294 38.846 38.460 0.154 0.000 1.245 23 Y HN 0.207 nan 8.280 nan 0.000 0.534 24 H N -1.059 117.927 119.070 -0.139 0.000 2.456 24 H HA -0.120 4.434 4.556 -0.003 0.000 0.296 24 H C 1.852 177.138 175.328 -0.069 0.000 1.079 24 H CA 1.567 57.480 56.048 -0.224 0.000 1.322 24 H CB -0.469 28.960 29.762 -0.555 0.000 1.388 24 H HN 0.118 nan 8.280 nan 0.000 0.538 25 S N 0.085 115.444 115.700 -0.568 0.000 2.593 25 S HA 0.062 4.530 4.470 -0.004 0.000 0.217 25 S C 1.691 176.247 174.600 -0.072 0.000 0.966 25 S CA 0.195 58.249 58.200 -0.243 0.000 0.914 25 S CB -0.240 62.768 63.200 -0.321 0.000 0.776 25 S HN 0.487 nan 8.310 nan 0.000 0.523 26 V N -1.088 118.812 119.914 -0.023 0.000 2.743 26 V HA 0.478 4.596 4.120 -0.004 0.000 0.237 26 V C 0.425 176.552 176.094 0.055 0.000 1.113 26 V CA -0.223 62.099 62.300 0.037 0.000 1.141 26 V CB -0.807 31.064 31.823 0.080 0.000 0.873 26 V HN 0.353 nan 8.190 nan 0.000 0.486 27 L N 2.834 124.106 121.223 0.081 0.000 2.312 27 L HA 0.605 4.942 4.340 -0.004 0.000 0.281 27 L C 0.633 177.549 176.870 0.076 0.000 1.070 27 L CA 0.513 55.395 54.840 0.070 0.000 0.805 27 L CB 1.056 43.164 42.059 0.083 0.000 1.174 27 L HN 0.560 nan 8.230 nan 0.000 0.434 28 Q N 1.092 120.932 119.800 0.067 0.000 2.463 28 Q HA -0.077 4.261 4.340 -0.004 0.000 0.277 28 Q C -2.542 173.487 176.000 0.047 0.000 0.966 28 Q CA -0.041 55.793 55.803 0.051 0.000 1.025 28 Q CB -1.561 27.200 28.738 0.039 0.000 1.235 28 Q HN 0.676 nan 8.270 nan 0.000 0.582 29 P HA 0.493 nan 4.420 nan 0.000 0.290 29 P C -0.531 176.818 177.300 0.081 0.000 1.275 29 P CA -0.834 62.308 63.100 0.071 0.000 0.841 29 P CB 0.938 32.677 31.700 0.066 0.000 1.042 30 L N 2.618 123.900 121.223 0.099 0.000 2.283 30 L HA 0.261 4.599 4.340 -0.004 0.000 0.287 30 L C -0.234 176.702 176.870 0.109 0.000 1.073 30 L CA 0.126 55.032 54.840 0.110 0.000 0.822 30 L CB -0.151 41.977 42.059 0.114 0.000 1.186 30 L HN 0.334 nan 8.230 nan 0.000 0.436 31 D N 5.542 125.994 120.400 0.087 0.000 2.349 31 D HA 0.385 5.022 4.640 -0.004 0.000 0.232 31 D C -0.819 175.516 176.300 0.058 0.000 1.071 31 D CA -0.086 53.962 54.000 0.081 0.000 0.832 31 D CB 0.609 41.449 40.800 0.067 0.000 1.086 31 D HN 0.397 nan 8.370 nan 0.000 0.504 32 I N 3.776 124.388 120.570 0.070 0.000 2.406 32 I HA 0.342 4.510 4.170 -0.004 0.000 0.290 32 I C 0.179 176.309 176.117 0.021 0.000 0.999 32 I CA -0.785 60.526 61.300 0.018 0.000 1.124 32 I CB 1.499 39.513 38.000 0.024 0.000 1.289 32 I HN 0.080 nan 8.210 nan 0.000 0.441 33 K N 5.327 125.694 120.400 -0.056 0.000 2.259 33 K HA 0.690 5.008 4.320 -0.004 0.000 0.249 33 K C -1.167 175.325 176.600 -0.180 0.000 0.942 33 K CA -0.937 55.335 56.287 -0.025 0.000 0.816 33 K CB 3.050 35.521 32.500 -0.050 0.000 1.155 33 K HN 0.224 nan 8.250 nan 0.000 0.428 34 V N 3.272 123.112 119.914 -0.123 0.000 2.407 34 V HA 0.255 4.373 4.120 -0.004 0.000 0.278 34 V C -1.111 175.091 176.094 0.180 0.000 1.037 34 V CA -0.616 61.565 62.300 -0.199 0.000 0.900 34 V CB 0.230 31.678 31.823 -0.625 0.000 0.983 34 V HN 0.528 nan 8.190 nan 0.000 0.459 35 Y N 2.987 123.301 120.300 0.022 0.000 2.341 35 Y HA 0.826 5.374 4.550 -0.005 0.000 0.338 35 Y C 0.299 176.179 175.900 -0.033 0.000 0.965 35 Y CA -1.503 56.638 58.100 0.069 0.000 1.108 35 Y CB 1.852 40.316 38.460 0.007 0.000 1.180 35 Y HN 0.721 nan 8.280 nan 0.000 0.458 36 A N 1.876 124.745 122.820 0.081 0.000 2.549 36 A HA 0.530 4.848 4.320 -0.004 0.000 0.297 36 A C -0.111 177.270 177.584 -0.339 0.000 1.061 36 A CA -0.708 51.160 52.037 -0.281 0.000 0.690 36 A CB 1.117 19.740 19.000 -0.627 0.000 1.287 36 A HN 0.664 nan 8.150 nan 0.000 0.402 37 D N 0.245 120.446 120.400 -0.333 0.000 2.350 37 D HA 0.095 4.733 4.640 -0.004 0.000 0.213 37 D C 0.415 176.555 176.300 -0.267 0.000 1.031 37 D CA 0.397 54.260 54.000 -0.229 0.000 0.861 37 D CB 0.385 41.063 40.800 -0.202 0.000 0.926 37 D HN 0.398 nan 8.370 nan 0.000 0.520 38 R N -0.572 119.638 120.500 -0.483 0.000 2.538 38 R HA 0.509 4.847 4.340 -0.004 0.000 0.292 38 R C -1.507 174.440 176.300 -0.588 0.000 1.008 38 R CA -0.553 55.336 56.100 -0.353 0.000 0.896 38 R CB 1.535 31.692 30.300 -0.237 0.000 1.187 38 R HN -0.143 nan 8.270 nan 0.000 0.440 39 F N 0.131 120.098 119.950 0.028 0.000 2.577 39 F HA 0.333 4.858 4.527 -0.003 0.000 0.318 39 F C 0.446 176.273 175.800 0.046 0.000 1.065 39 F CA -0.924 57.108 58.000 0.053 0.000 0.929 39 F CB 1.843 40.885 39.000 0.069 0.000 1.237 39 F HN 0.445 nan 8.300 nan 0.000 0.468 40 T N 0.103 114.810 114.554 0.255 0.000 2.772 40 T HA -0.040 4.308 4.350 -0.004 0.000 0.268 40 T C -2.110 172.672 174.700 0.137 0.000 1.025 40 T CA -0.752 61.443 62.100 0.159 0.000 1.139 40 T CB -0.171 68.774 68.868 0.128 0.000 1.053 40 T HN 0.357 nan 8.240 nan 0.000 0.483 41 P HA 0.261 nan 4.420 nan 0.000 0.253 41 P C 0.377 177.720 177.300 0.073 0.000 1.459 41 P CA -0.022 63.126 63.100 0.080 0.000 0.908 41 P CB -0.147 31.589 31.700 0.060 0.000 1.470 42 L N -1.269 120.002 121.223 0.080 0.000 2.848 42 L HA 0.270 4.608 4.340 -0.004 0.000 0.240 42 L C 0.887 177.799 176.870 0.070 0.000 1.232 42 L CA -0.296 54.584 54.840 0.066 0.000 1.031 42 L CB -0.727 41.366 42.059 0.057 0.000 1.338 42 L HN -0.051 nan 8.230 nan 0.000 0.509 43 T N -4.487 110.114 114.554 0.077 0.000 2.902 43 T HA 0.176 4.524 4.350 -0.004 0.000 0.280 43 T C 1.213 175.980 174.700 0.112 0.000 0.992 43 T CA -0.222 61.940 62.100 0.102 0.000 1.015 43 T CB 1.670 70.589 68.868 0.085 0.000 1.044 43 T HN 0.074 nan 8.240 nan 0.000 0.520 44 T N 1.810 116.458 114.554 0.157 0.000 2.869 44 T HA -0.103 4.245 4.350 -0.004 0.000 0.270 44 T C 1.912 176.639 174.700 0.044 0.000 1.082 44 T CA 2.041 64.188 62.100 0.078 0.000 1.123 44 T CB -0.716 68.203 68.868 0.085 0.000 0.856 44 T HN 0.836 nan 8.240 nan 0.000 0.499 45 T N 1.670 116.262 114.554 0.064 0.000 2.857 45 T HA -0.075 4.273 4.350 -0.004 0.000 0.266 45 T C 1.511 176.242 174.700 0.051 0.000 1.048 45 T CA 0.883 63.014 62.100 0.052 0.000 1.139 45 T CB -0.203 68.705 68.868 0.067 0.000 0.874 45 T HN 0.425 nan 8.240 nan 0.000 0.455 46 D N 0.861 121.296 120.400 0.059 0.000 2.363 46 D HA 0.048 4.686 4.640 -0.004 0.000 0.226 46 D C 1.738 178.064 176.300 0.043 0.000 1.020 46 D CA 0.294 54.329 54.000 0.059 0.000 0.892 46 D CB 0.253 41.092 40.800 0.064 0.000 0.900 46 D HN 0.247 nan 8.370 nan 0.000 0.531 47 V N 1.027 120.957 119.914 0.028 0.000 2.878 47 V HA 0.044 4.161 4.120 -0.004 0.000 0.250 47 V C 1.276 177.382 176.094 0.019 0.000 1.075 47 V CA 0.325 62.633 62.300 0.014 0.000 1.096 47 V CB -0.097 31.715 31.823 -0.018 0.000 0.724 47 V HN 0.106 nan 8.190 nan 0.000 0.467 48 A N 0.090 122.916 122.820 0.010 0.000 2.483 48 A HA 0.510 4.827 4.320 -0.004 0.000 0.238 48 A C 1.565 179.156 177.584 0.011 0.000 1.070 48 A CA 0.546 52.580 52.037 -0.005 0.000 0.770 48 A CB 0.414 19.398 19.000 -0.027 0.000 1.008 48 A HN 0.471 nan 8.150 nan 0.000 0.497 49 A N 1.369 124.195 122.820 0.010 0.000 2.016 49 A HA 0.411 4.728 4.320 -0.004 0.000 0.217 49 A C 1.728 179.296 177.584 -0.027 0.000 1.162 49 A CA 1.364 53.412 52.037 0.019 0.000 0.662 49 A CB -0.733 18.291 19.000 0.041 0.000 0.812 49 A HN 2.706 nan 8.150 nan 0.000 0.450 50 G N -1.658 107.104 108.800 -0.064 0.000 2.164 50 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.212 50 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.212 50 G C -0.145 174.680 174.900 -0.126 0.000 1.031 50 G CA 0.141 45.187 45.100 -0.089 0.000 0.730 50 G HN 1.036 nan 8.290 nan 0.000 0.501 51 L N -0.193 120.945 121.223 -0.142 0.000 2.312 51 L HA 0.807 5.145 4.340 -0.004 0.000 0.281 51 L C 0.312 177.102 176.870 -0.134 0.000 1.070 51 L CA -1.523 53.207 54.840 -0.183 0.000 0.805 51 L CB 0.669 42.555 42.059 -0.289 0.000 1.174 51 L HN 0.223 nan 8.230 nan 0.000 0.434 52 W N 6.767 127.933 121.300 -0.223 0.000 2.546 52 W HA 0.432 5.089 4.660 -0.004 0.000 0.323 52 W C -0.488 175.873 176.519 -0.264 0.000 1.272 52 W CA 0.134 57.387 57.345 -0.154 0.000 1.404 52 W CB 0.065 29.517 29.460 -0.014 0.000 1.411 52 W HN 0.595 nan 8.180 nan 0.000 0.480 53 Q N 7.099 126.347 119.800 -0.921 0.000 2.548 53 Q HA 0.151 4.489 4.340 -0.004 0.000 0.232 53 Q C -2.479 173.011 176.000 -0.849 0.000 0.838 53 Q CA -1.481 53.668 55.803 -1.091 0.000 1.032 53 Q CB 1.742 30.174 28.738 -0.509 0.000 1.548 53 Q HN 0.176 nan 8.270 nan 0.000 0.479 54 P HA 0.032 nan 4.420 nan 0.000 0.274 54 P C -0.477 176.722 177.300 -0.169 0.000 1.260 54 P CA -0.013 62.666 63.100 -0.701 0.000 0.793 54 P CB 0.462 31.724 31.700 -0.731 0.000 1.048 55 Y N -0.986 119.200 120.300 -0.190 0.000 2.410 55 Y HA -0.073 4.475 4.550 -0.004 0.000 0.356 55 Y C 1.351 177.351 175.900 0.168 0.000 1.259 55 Y CA -0.437 57.645 58.100 -0.030 0.000 1.518 55 Y CB -0.158 38.254 38.460 -0.081 0.000 1.350 55 Y HN 0.086 nan 8.280 nan 0.000 0.699 63 Q N 0.173 119.736 119.800 -0.396 0.000 2.123 63 Q HA -0.051 4.286 4.340 -0.004 0.000 0.199 63 Q C 1.880 177.285 176.000 -0.993 0.000 0.966 63 Q CA 1.784 57.164 55.803 -0.704 0.000 0.845 63 Q CB 0.081 28.267 28.738 -0.920 0.000 0.907 63 Q HN 0.488 nan 8.270 nan 0.000 0.439 64 E N 0.339 120.089 120.200 -0.749 0.000 2.110 64 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 64 E C 1.947 178.464 176.600 -0.139 0.000 0.988 64 E CA 0.796 56.993 56.400 -0.339 0.000 0.804 64 E CB -0.201 29.426 29.700 -0.121 0.000 0.745 64 E HN 0.352 nan 8.360 nan 0.000 0.458 65 A N 2.430 125.150 122.820 -0.166 0.000 1.869 65 A HA -0.303 4.014 4.320 -0.004 0.000 0.218 65 A C 1.829 179.416 177.584 0.006 0.000 1.203 65 A CA 2.239 54.241 52.037 -0.059 0.000 0.638 65 A CB -0.668 18.290 19.000 -0.069 0.000 0.831 65 A HN 0.131 nan 8.150 nan 0.000 0.450 66 D N -1.250 119.104 120.400 -0.077 0.000 2.123 66 D HA -0.170 4.468 4.640 -0.004 0.000 0.196 66 D C 1.773 178.161 176.300 0.148 0.000 0.992 66 D CA 1.138 55.133 54.000 -0.009 0.000 0.833 66 D CB -0.391 40.354 40.800 -0.092 0.000 0.954 66 D HN 0.715 nan 8.370 nan 0.000 0.455 67 W N 1.313 122.662 121.300 0.081 0.000 2.402 67 W HA 0.027 4.685 4.660 -0.004 0.000 0.286 67 W C 2.586 179.210 176.519 0.175 0.000 1.221 67 W CA 0.199 57.606 57.345 0.104 0.000 1.257 67 W CB -1.262 28.257 29.460 0.097 0.000 1.120 67 W HN -0.067 nan 8.180 nan 0.000 0.551 68 S N -0.428 115.513 115.700 0.400 0.000 2.383 68 S HA -0.191 4.276 4.470 -0.004 0.000 0.227 68 S C 1.791 176.728 174.600 0.562 0.000 1.026 68 S CA 1.293 59.781 58.200 0.479 0.000 0.981 68 S CB -0.301 63.084 63.200 0.310 0.000 0.818 68 S HN 0.325 nan 8.310 nan 0.000 0.472 69 Q N 0.422 120.442 119.800 0.367 0.000 2.389 69 Q HA -0.002 4.336 4.340 -0.004 0.000 0.204 69 Q C 1.743 177.880 176.000 0.228 0.000 0.944 69 Q CA 0.646 56.592 55.803 0.238 0.000 0.908 69 Q CB 0.013 28.831 28.738 0.134 0.000 1.002 69 Q HN 0.592 nan 8.270 nan 0.000 0.493 70 Q N -0.623 119.339 119.800 0.270 0.000 2.083 70 Q HA -0.080 4.257 4.340 -0.004 0.000 0.198 70 Q C 1.940 178.127 176.000 0.311 0.000 0.969 70 Q CA 1.974 57.937 55.803 0.267 0.000 0.838 70 Q CB 0.152 29.046 28.738 0.260 0.000 0.900 70 Q HN 0.316 nan 8.270 nan 0.000 0.436 71 T N 0.727 115.480 114.554 0.333 0.000 2.708 71 T HA -0.157 4.191 4.350 -0.004 0.000 0.266 71 T C 1.379 176.189 174.700 0.183 0.000 1.037 71 T CA 1.174 63.462 62.100 0.314 0.000 1.146 71 T CB -0.398 68.693 68.868 0.371 0.000 0.865 71 T HN 0.275 nan 8.240 nan 0.000 0.435 72 F N 2.260 122.162 119.950 -0.080 0.000 2.102 72 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 72 F C 1.903 177.519 175.800 -0.306 0.000 1.105 72 F CA 1.323 59.009 58.000 -0.524 0.000 1.239 72 F CB -0.202 38.055 39.000 -1.237 0.000 0.991 72 F HN 0.021 nan 8.300 nan 0.000 0.474 73 D N -0.904 119.587 120.400 0.153 0.000 2.221 73 D HA -0.229 4.409 4.640 -0.004 0.000 0.204 73 D C 1.722 177.995 176.300 -0.045 0.000 0.982 73 D CA 1.407 55.452 54.000 0.075 0.000 0.857 73 D CB -0.495 40.383 40.800 0.130 0.000 0.934 73 D HN 0.518 nan 8.370 nan 0.000 0.475 74 Y N 0.814 121.030 120.300 -0.140 0.000 2.269 74 Y HA 0.038 4.587 4.550 -0.003 0.000 0.294 74 Y C 1.992 177.711 175.900 -0.301 0.000 1.120 74 Y CA 0.820 58.802 58.100 -0.196 0.000 1.159 74 Y CB -0.296 38.061 38.460 -0.173 0.000 1.024 74 Y HN -0.136 nan 8.280 nan 0.000 0.532 75 L N 0.030 120.983 121.223 -0.450 0.000 2.012 75 L HA -0.268 4.069 4.340 -0.004 0.000 0.210 75 L C 2.601 179.141 176.870 -0.549 0.000 1.073 75 L CA 1.382 55.895 54.840 -0.545 0.000 0.748 75 L CB -0.853 40.925 42.059 -0.469 0.000 0.891 75 L HN 0.337 nan 8.230 nan 0.000 0.431 76 L N 0.205 121.065 121.223 -0.606 0.000 2.042 76 L HA -0.239 4.098 4.340 -0.004 0.000 0.210 76 L C 2.898 179.565 176.870 -0.338 0.000 1.076 76 L CA 2.227 56.797 54.840 -0.450 0.000 0.749 76 L CB -0.373 41.464 42.059 -0.371 0.000 0.893 76 L HN 0.511 nan 8.230 nan 0.000 0.432 77 S N -2.080 113.391 115.700 -0.382 0.000 2.442 77 S HA -0.243 4.224 4.470 -0.004 0.000 0.236 77 S C 1.364 175.634 174.600 -0.550 0.000 1.007 77 S CA 1.199 59.137 58.200 -0.436 0.000 0.965 77 S CB -0.635 62.273 63.200 -0.487 0.000 0.773 77 S HN 0.661 nan 8.310 nan 0.000 0.504 78 H N -0.861 117.981 119.070 -0.380 0.000 2.542 78 H HA 0.433 4.988 4.556 -0.002 0.000 0.283 78 H C 1.582 176.758 175.328 -0.254 0.000 1.059 78 H CA 0.170 56.011 56.048 -0.345 0.000 1.162 78 H CB 0.729 30.185 29.762 -0.510 0.000 1.539 78 H HN 0.276 nan 8.280 nan 0.000 0.543 79 V N 0.147 119.986 119.914 -0.124 0.000 2.667 79 V HA -0.195 3.923 4.120 -0.004 0.000 0.252 79 V C 1.287 177.455 176.094 0.124 0.000 1.065 79 V CA 1.865 64.138 62.300 -0.046 0.000 1.083 79 V CB -0.237 31.554 31.823 -0.053 0.000 0.692 79 V HN 0.642 nan 8.190 nan 0.000 0.468 80 H N -0.706 118.315 119.070 -0.082 0.000 2.520 80 H HA 0.268 4.824 4.556 -0.001 0.000 0.284 80 H C 0.727 176.035 175.328 -0.033 0.000 1.037 80 H CA 0.050 56.069 56.048 -0.047 0.000 1.168 80 H CB 0.362 30.101 29.762 -0.038 0.000 1.497 80 H HN 0.483 nan 8.280 nan 0.000 0.547 81 S N 1.622 117.354 115.700 0.053 0.000 2.610 81 S HA 0.065 4.532 4.470 -0.004 0.000 0.273 81 S C -1.267 173.323 174.600 -0.016 0.000 1.274 81 S CA -1.317 56.901 58.200 0.029 0.000 1.023 81 S CB 1.520 64.752 63.200 0.054 0.000 0.962 81 S HN 0.175 nan 8.310 nan 0.000 0.523 82 P HA -0.175 nan 4.420 nan 0.000 0.217 82 P C 0.304 177.596 177.300 -0.014 0.000 1.148 82 P CA 1.235 64.328 63.100 -0.010 0.000 0.834 82 P CB -0.150 31.555 31.700 0.008 0.000 0.783 83 N N -0.530 118.154 118.700 -0.028 0.000 2.370 83 N HA 0.120 4.858 4.740 -0.004 0.000 0.198 83 N C 1.488 176.912 175.510 -0.145 0.000 1.156 83 N CA 0.477 53.513 53.050 -0.024 0.000 0.839 83 N CB -0.196 38.327 38.487 0.060 0.000 0.989 83 N HN 0.146 nan 8.380 nan 0.000 0.468 84 A N 1.773 124.517 122.820 -0.128 0.000 1.841 84 A HA -0.158 4.159 4.320 -0.004 0.000 0.214 84 A C 2.116 179.642 177.584 -0.096 0.000 1.195 84 A CA 1.082 53.028 52.037 -0.151 0.000 0.611 84 A CB -0.565 18.376 19.000 -0.098 0.000 0.835 84 A HN 0.286 nan 8.150 nan 0.000 0.443 85 E N -0.055 120.119 120.200 -0.044 0.000 2.055 85 E HA -0.320 4.028 4.350 -0.004 0.000 0.209 85 E C 1.896 178.497 176.600 0.002 0.000 1.036 85 E CA 1.847 58.240 56.400 -0.012 0.000 0.849 85 E CB -0.248 29.445 29.700 -0.012 0.000 0.767 85 E HN 0.567 nan 8.360 nan 0.000 0.461 86 N N 0.441 119.152 118.700 0.019 0.000 2.037 86 N HA -0.214 4.523 4.740 -0.004 0.000 0.196 86 N C 2.050 177.590 175.510 0.050 0.000 1.034 86 N CA 1.191 54.302 53.050 0.102 0.000 0.861 86 N CB -0.631 38.005 38.487 0.250 0.000 1.039 86 N HN 0.196 nan 8.380 nan 0.000 0.427 87 L N 0.254 121.343 121.223 -0.224 0.000 2.261 87 L HA -0.057 4.281 4.340 -0.004 0.000 0.216 87 L C 1.039 177.842 176.870 -0.112 0.000 1.114 87 L CA 0.823 55.471 54.840 -0.321 0.000 0.777 87 L CB -0.762 40.921 42.059 -0.627 0.000 0.910 87 L HN 0.331 nan 8.230 nan 0.000 0.440 88 G N 0.860 109.636 108.800 -0.040 0.000 2.351 88 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.297 88 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.297 88 G C -0.564 174.314 174.900 -0.037 0.000 1.054 88 G CA 0.261 45.382 45.100 0.036 0.000 1.123 88 G HN 0.149 nan 8.290 nan 0.000 0.512 89 L N 1.203 122.387 121.223 -0.065 0.000 2.385 89 L HA 0.982 5.319 4.340 -0.004 0.000 0.273 89 L C -0.309 176.514 176.870 -0.077 0.000 0.990 89 L CA -1.595 53.103 54.840 -0.237 0.000 0.821 89 L CB 1.257 43.133 42.059 -0.306 0.000 1.279 89 L HN 0.666 nan 8.230 nan 0.000 0.412 90 F N 2.428 122.308 119.950 -0.116 0.000 2.817 90 F HA 0.577 5.101 4.527 -0.005 0.000 0.317 90 F C -1.785 173.987 175.800 -0.046 0.000 1.168 90 F CA -1.350 56.605 58.000 -0.076 0.000 0.911 90 F CB 0.875 39.840 39.000 -0.058 0.000 1.337 90 F HN 0.263 nan 8.300 nan 0.000 0.464 91 L N 2.426 123.771 121.223 0.204 0.000 2.350 91 L HA 0.634 4.972 4.340 -0.004 0.000 0.275 91 L C -0.626 176.406 176.870 0.270 0.000 1.099 91 L CA -0.784 54.144 54.840 0.147 0.000 0.808 91 L CB 1.643 43.801 42.059 0.165 0.000 1.149 91 L HN 0.722 nan 8.230 nan 0.000 0.442 92 I N 1.451 122.154 120.570 0.222 0.000 2.692 92 I HA 0.323 4.491 4.170 -0.004 0.000 0.293 92 I C -0.520 175.780 176.117 0.304 0.000 1.200 92 I CA 0.001 61.477 61.300 0.293 0.000 1.036 92 I CB 2.119 40.338 38.000 0.364 0.000 1.258 92 I HN 0.586 nan 8.210 nan 0.000 0.421 93 S N 4.141 119.936 115.700 0.159 0.000 2.745 93 S HA 1.038 5.506 4.470 -0.004 0.000 0.292 93 S C -0.004 174.108 174.600 -0.814 0.000 1.133 93 S CA -0.136 57.973 58.200 -0.153 0.000 0.998 93 S CB 1.764 64.886 63.200 -0.130 0.000 1.087 93 S HN 1.124 nan 8.310 nan 0.000 0.551 94 G N -0.437 107.153 108.800 -2.017 0.000 2.344 94 G HA2 0.372 4.330 3.960 -0.004 0.000 0.282 94 G HA3 0.372 4.330 3.960 -0.004 0.000 0.282 94 G C -2.402 171.207 174.900 -2.153 0.000 1.281 94 G CA -0.880 42.910 45.100 -2.185 0.000 0.877 94 G HN 0.508 nan 8.290 nan 0.000 0.494 95 Y N 0.216 119.930 120.300 -0.977 0.000 2.409 95 Y HA 0.663 5.211 4.550 -0.004 0.000 0.339 95 Y C 0.222 175.955 175.900 -0.279 0.000 1.033 95 Y CA -0.908 56.887 58.100 -0.507 0.000 1.094 95 Y CB 1.894 40.028 38.460 -0.544 0.000 1.210 95 Y HN 0.420 nan 8.280 nan 0.000 0.456 96 N N 2.535 121.217 118.700 -0.031 0.000 2.417 96 N HA 0.575 5.313 4.740 -0.004 0.000 0.274 96 N C -1.655 173.376 175.510 -0.800 0.000 0.987 96 N CA -0.482 52.422 53.050 -0.243 0.000 0.912 96 N CB 1.097 39.633 38.487 0.081 0.000 1.177 96 N HN 0.453 nan 8.380 nan 0.000 0.490 97 L N 3.020 123.618 121.223 -1.040 0.000 2.333 97 L HA 0.615 4.952 4.340 -0.004 0.000 0.280 97 L C -1.003 175.219 176.870 -1.080 0.000 1.004 97 L CA -0.735 53.461 54.840 -1.074 0.000 0.820 97 L CB 0.678 41.938 42.059 -1.332 0.000 1.247 97 L HN 0.360 nan 8.230 nan 0.000 0.416 98 F N -0.309 119.563 119.950 -0.131 0.000 2.579 98 F HA 0.422 4.947 4.527 -0.004 0.000 0.324 98 F C 1.064 176.870 175.800 0.011 0.000 1.058 98 F CA -0.669 57.339 58.000 0.013 0.000 0.944 98 F CB 1.229 40.255 39.000 0.043 0.000 1.245 98 F HN 0.377 nan 8.300 nan 0.000 0.477 99 H N -0.641 118.672 119.070 0.405 0.000 2.284 99 H HA 0.022 4.576 4.556 -0.004 0.000 0.304 99 H C 0.271 175.705 175.328 0.176 0.000 1.069 99 H CA 1.245 57.424 56.048 0.219 0.000 1.327 99 H CB 0.156 29.981 29.762 0.105 0.000 1.387 99 H HN 0.524 nan 8.280 nan 0.000 0.498 100 E N 0.194 120.539 120.200 0.243 0.000 2.283 100 E HA 0.454 4.802 4.350 -0.004 0.000 0.267 100 E C -0.506 176.083 176.600 -0.019 0.000 1.045 100 E CA -0.294 56.158 56.400 0.086 0.000 0.884 100 E CB 0.935 30.657 29.700 0.037 0.000 1.106 100 E HN 0.425 nan 8.360 nan 0.000 0.408 101 A N 2.376 125.064 122.820 -0.220 0.000 2.547 101 A HA 0.388 4.705 4.320 -0.004 0.000 0.233 101 A C -0.009 177.393 177.584 -0.303 0.000 1.067 101 A CA 0.571 52.302 52.037 -0.510 0.000 0.763 101 A CB -0.440 18.286 19.000 -0.457 0.000 1.007 101 A HN 0.588 nan 8.150 nan 0.000 0.506 102 I N -1.900 118.500 120.570 -0.283 0.000 3.004 102 I HA 0.667 4.835 4.170 -0.004 0.000 0.305 102 I C -2.943 173.148 176.117 -0.042 0.000 1.312 102 I CA -2.528 58.658 61.300 -0.189 0.000 0.992 102 I CB 1.583 39.394 38.000 -0.315 0.000 1.282 102 I HN 0.382 nan 8.210 nan 0.000 0.449 103 P HA 0.121 nan 4.420 nan 0.000 0.267 103 P C -1.113 176.216 177.300 0.047 0.000 1.201 103 P CA 0.109 63.206 63.100 -0.006 0.000 0.775 103 P CB 0.266 31.933 31.700 -0.055 0.000 0.854 104 D N 2.479 122.869 120.400 -0.016 0.000 2.423 104 D HA 0.083 4.721 4.640 -0.004 0.000 0.238 104 D C -1.894 174.118 176.300 -0.479 0.000 1.142 104 D CA -0.546 53.333 54.000 -0.202 0.000 0.884 104 D CB -0.243 40.411 40.800 -0.243 0.000 1.199 104 D HN 0.272 nan 8.370 nan 0.000 0.438 105 P HA 0.067 nan 4.420 nan 0.000 0.279 105 P C 0.557 177.236 177.300 -1.035 0.000 1.252 105 P CA -0.389 62.090 63.100 -1.035 0.000 0.811 105 P CB 0.877 31.537 31.700 -1.735 0.000 1.035 106 S N 0.680 115.951 115.700 -0.715 0.000 2.399 106 S HA -0.122 4.346 4.470 -0.004 0.000 0.231 106 S C 1.486 175.844 174.600 -0.404 0.000 1.022 106 S CA 0.595 58.530 58.200 -0.441 0.000 0.983 106 S CB -1.185 61.889 63.200 -0.209 0.000 0.803 106 S HN 0.709 nan 8.310 nan 0.000 0.480 107 W N 1.660 122.796 121.300 -0.273 0.000 3.292 107 W HA 0.387 5.045 4.660 -0.003 0.000 0.263 107 W C 1.037 177.290 176.519 -0.442 0.000 1.318 107 W CA -0.385 56.815 57.345 -0.243 0.000 1.663 107 W CB -0.701 28.746 29.460 -0.022 0.000 1.114 107 W HN 0.217 nan 8.180 nan 0.000 0.706 108 K N 1.352 121.162 120.400 -0.984 0.000 2.209 108 K HA -0.288 4.030 4.320 -0.004 0.000 0.220 108 K C 1.093 177.404 176.600 -0.481 0.000 1.002 108 K CA 2.793 58.435 56.287 -1.076 0.000 0.947 108 K CB -0.482 31.511 32.500 -0.844 0.000 0.891 108 K HN 0.215 nan 8.250 nan 0.000 0.476 109 D N -1.300 118.925 120.400 -0.291 0.000 2.354 109 D HA 0.012 4.650 4.640 -0.004 0.000 0.209 109 D C 1.563 177.764 176.300 -0.165 0.000 1.015 109 D CA 0.601 54.501 54.000 -0.167 0.000 0.867 109 D CB 0.267 40.985 40.800 -0.137 0.000 0.933 109 D HN 0.298 nan 8.370 nan 0.000 0.520 110 T N 1.161 115.597 114.554 -0.197 0.000 2.770 110 T HA -0.045 4.303 4.350 -0.004 0.000 0.263 110 T C 1.549 175.813 174.700 -0.726 0.000 1.039 110 T CA 0.668 62.538 62.100 -0.383 0.000 1.142 110 T CB -0.135 68.525 68.868 -0.348 0.000 0.868 110 T HN 0.066 nan 8.240 nan 0.000 0.435 111 V N 0.178 119.776 119.914 -0.526 0.000 3.489 111 V HA 0.512 4.630 4.120 -0.004 0.000 0.297 111 V C -0.204 175.841 176.094 -0.082 0.000 1.071 111 V CA -1.090 60.963 62.300 -0.412 0.000 1.074 111 V CB 0.048 31.870 31.823 -0.003 0.000 1.188 111 V HN 0.211 nan 8.190 nan 0.000 0.458 112 L N 0.931 122.231 121.223 0.127 0.000 2.341 112 L HA 0.767 5.105 4.340 -0.004 0.000 0.278 112 L C 1.008 178.013 176.870 0.224 0.000 1.005 112 L CA 0.162 55.091 54.840 0.148 0.000 0.818 112 L CB 1.352 43.506 42.059 0.159 0.000 1.259 112 L HN 1.177 nan 8.230 nan 0.000 0.418 113 G N 1.825 110.736 108.800 0.186 0.000 2.198 113 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.260 113 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.260 113 G C 0.147 175.203 174.900 0.260 0.000 1.025 113 G CA -0.131 45.088 45.100 0.198 0.000 0.769 113 G HN 0.491 nan 8.290 nan 0.000 0.507 114 F N 1.682 121.709 119.950 0.128 0.000 2.623 114 F HA 0.340 4.864 4.527 -0.005 0.000 0.381 114 F C 1.167 177.025 175.800 0.096 0.000 1.081 114 F CA 1.021 59.086 58.000 0.108 0.000 1.293 114 F CB 0.464 39.416 39.000 -0.080 0.000 1.006 114 F HN 0.705 nan 8.300 nan 0.000 0.578 115 R N 3.924 124.045 120.500 -0.632 0.000 2.733 115 R HA 0.471 4.809 4.340 -0.004 0.000 0.272 115 R C -1.675 174.393 176.300 -0.388 0.000 1.029 115 R CA -1.345 54.521 56.100 -0.390 0.000 0.888 115 R CB 1.131 31.383 30.300 -0.080 0.000 1.251 115 R HN 0.502 nan 8.270 nan 0.000 0.464 116 K N 1.179 121.507 120.400 -0.119 0.000 2.218 116 K HA 0.298 4.615 4.320 -0.004 0.000 0.276 116 K C 0.046 176.654 176.600 0.014 0.000 1.022 116 K CA -0.517 55.785 56.287 0.024 0.000 0.946 116 K CB 0.854 33.466 32.500 0.187 0.000 1.000 116 K HN 0.317 nan 8.250 nan 0.000 0.468 117 L N 1.768 122.979 121.223 -0.020 0.000 2.473 117 L HA 0.060 4.398 4.340 -0.004 0.000 0.268 117 L C 0.983 177.889 176.870 0.060 0.000 1.215 117 L CA 0.201 55.060 54.840 0.033 0.000 0.823 117 L CB 0.557 42.621 42.059 0.008 0.000 1.099 117 L HN 0.823 nan 8.230 nan 0.000 0.483 118 T N -2.026 112.564 114.554 0.060 0.000 2.948 118 T HA 0.376 4.724 4.350 -0.004 0.000 0.285 118 T C -2.032 172.710 174.700 0.071 0.000 1.019 118 T CA -1.889 60.248 62.100 0.061 0.000 1.013 118 T CB 1.718 70.605 68.868 0.031 0.000 1.117 118 T HN 0.287 nan 8.240 nan 0.000 0.533 119 P HA -0.124 nan 4.420 nan 0.000 0.214 119 P C 1.580 178.912 177.300 0.052 0.000 1.163 119 P CA 1.317 64.455 63.100 0.063 0.000 0.889 119 P CB -0.007 31.723 31.700 0.049 0.000 0.790 120 R N -0.035 120.486 120.500 0.035 0.000 2.091 120 R HA -0.167 4.171 4.340 -0.004 0.000 0.238 120 R C 2.232 178.548 176.300 0.027 0.000 1.136 120 R CA 1.487 57.600 56.100 0.021 0.000 0.959 120 R CB -0.896 29.409 30.300 0.008 0.000 0.856 120 R HN 0.348 nan 8.270 nan 0.000 0.437 121 E N 0.832 121.064 120.200 0.054 0.000 2.106 121 E HA -0.094 4.253 4.350 -0.004 0.000 0.192 121 E C 1.893 178.588 176.600 0.159 0.000 0.984 121 E CA 0.762 57.221 56.400 0.100 0.000 0.806 121 E CB 0.017 29.805 29.700 0.147 0.000 0.750 121 E HN 0.269 nan 8.360 nan 0.000 0.458 122 L N 0.919 122.223 121.223 0.135 0.000 2.478 122 L HA -0.102 4.235 4.340 -0.004 0.000 0.223 122 L C 1.195 178.157 176.870 0.153 0.000 1.140 122 L CA 0.364 55.307 54.840 0.172 0.000 0.842 122 L CB 0.036 42.177 42.059 0.138 0.000 0.953 122 L HN 0.072 nan 8.230 nan 0.000 0.452 123 D N -0.260 120.186 120.400 0.075 0.000 2.312 123 D HA -0.094 4.544 4.640 -0.004 0.000 0.211 123 D C 2.117 178.390 176.300 -0.046 0.000 0.964 123 D CA 0.984 54.997 54.000 0.022 0.000 0.877 123 D CB 0.183 40.981 40.800 -0.003 0.000 0.924 123 D HN 0.357 nan 8.370 nan 0.000 0.515 124 M N -0.773 118.751 119.600 -0.127 0.000 2.506 124 M HA 0.051 4.529 4.480 -0.004 0.000 0.260 124 M C -0.147 175.718 176.300 -0.724 0.000 1.104 124 M CA 0.563 55.584 55.300 -0.466 0.000 1.112 124 M CB 0.337 32.502 32.600 -0.725 0.000 1.401 124 M HN -0.168 nan 8.290 nan 0.000 0.473 125 F N 1.212 121.126 119.950 -0.060 0.000 2.443 125 F HA 0.340 4.865 4.527 -0.005 0.000 0.369 125 F C -2.021 173.826 175.800 0.079 0.000 1.090 125 F CA -2.189 55.818 58.000 0.012 0.000 1.129 125 F CB 0.458 39.445 39.000 -0.022 0.000 1.367 125 F HN -0.113 nan 8.300 nan 0.000 0.465 126 P HA 0.173 nan 4.420 nan 0.000 0.236 126 P C -0.299 177.037 177.300 0.061 0.000 1.709 126 P CA 0.274 63.424 63.100 0.084 0.000 0.942 126 P CB 0.324 32.035 31.700 0.019 0.000 1.615 127 D N -1.699 118.738 120.400 0.060 0.000 2.538 127 D HA 0.133 4.770 4.640 -0.004 0.000 0.241 127 D C -0.721 175.323 176.300 -0.425 0.000 1.297 127 D CA 0.112 54.006 54.000 -0.178 0.000 0.804 127 D CB 0.233 40.840 40.800 -0.321 0.000 1.122 127 D HN 0.102 nan 8.370 nan 0.000 0.519 128 Y N -0.398 119.943 120.300 0.068 0.000 2.331 128 Y HA 0.478 5.026 4.550 -0.003 0.000 0.326 128 Y C 1.311 177.234 175.900 0.038 0.000 1.020 128 Y CA -0.975 57.093 58.100 -0.054 0.000 1.136 128 Y CB 2.387 40.747 38.460 -0.166 0.000 1.157 128 Y HN -0.109 nan 8.280 nan 0.000 0.444 129 G N 1.961 110.882 108.800 0.200 0.000 2.920 129 G HA2 0.056 4.014 3.960 -0.004 0.000 0.208 129 G HA3 0.056 4.014 3.960 -0.004 0.000 0.208 129 G C -0.498 174.586 174.900 0.307 0.000 1.159 129 G CA 0.625 45.850 45.100 0.209 0.000 0.784 129 G HN 0.600 nan 8.290 nan 0.000 0.535 130 Y N -2.309 118.058 120.300 0.112 0.000 2.774 130 Y HA 0.457 5.005 4.550 -0.003 0.000 0.346 130 Y C 0.029 175.996 175.900 0.113 0.000 1.222 130 Y CA -0.200 57.966 58.100 0.110 0.000 1.088 130 Y CB 0.654 39.187 38.460 0.121 0.000 1.354 130 Y HN 0.441 nan 8.280 nan 0.000 0.455 131 G N 0.462 108.650 108.800 -1.020 0.000 2.351 131 G HA2 0.336 4.294 3.960 -0.004 0.000 0.279 131 G HA3 0.336 4.294 3.960 -0.004 0.000 0.279 131 G C -2.555 171.961 174.900 -0.639 0.000 1.297 131 G CA -0.623 44.010 45.100 -0.779 0.000 0.886 131 G HN 0.604 nan 8.290 nan 0.000 0.493 132 W N -1.078 120.124 121.300 -0.164 0.000 3.083 132 W HA 0.736 5.394 4.660 -0.004 0.000 0.333 132 W C -1.542 174.930 176.519 -0.078 0.000 1.217 132 W CA -1.547 55.682 57.345 -0.192 0.000 1.170 132 W CB 1.668 31.085 29.460 -0.072 0.000 1.437 132 W HN 0.535 nan 8.180 nan 0.000 0.557 133 F N 2.101 122.026 119.950 -0.041 0.000 2.532 133 F HA 0.590 5.115 4.527 -0.004 0.000 0.321 133 F C -0.354 175.423 175.800 -0.037 0.000 1.089 133 F CA -0.397 57.498 58.000 -0.175 0.000 0.926 133 F CB 1.306 40.162 39.000 -0.239 0.000 1.168 133 F HN 0.429 nan 8.300 nan 0.000 0.459 134 H N -0.167 118.799 119.070 -0.174 0.000 3.014 134 H HA 0.530 5.083 4.556 -0.004 0.000 0.337 134 H C -1.681 173.681 175.328 0.056 0.000 1.320 134 H CA -1.118 55.020 56.048 0.149 0.000 1.128 134 H CB 1.139 31.175 29.762 0.457 0.000 1.862 134 H HN 0.376 nan 8.280 nan 0.000 0.536 135 T N 1.616 116.370 114.554 0.333 0.000 2.767 135 T HA 0.538 4.886 4.350 -0.004 0.000 0.284 135 T C -0.272 174.705 174.700 0.461 0.000 0.973 135 T CA -0.424 61.853 62.100 0.295 0.000 0.996 135 T CB 1.097 70.120 68.868 0.257 0.000 0.927 135 T HN 0.627 nan 8.240 nan 0.000 0.456 136 S N 1.573 117.538 115.700 0.441 0.000 2.841 136 S HA 0.892 5.360 4.470 -0.004 0.000 0.318 136 S C -1.554 173.187 174.600 0.234 0.000 1.127 136 S CA -0.796 57.674 58.200 0.450 0.000 0.883 136 S CB 0.552 64.002 63.200 0.417 0.000 1.271 136 S HN 0.573 nan 8.310 nan 0.000 0.567 137 L N 0.043 121.333 121.223 0.111 0.000 2.350 137 L HA 0.781 5.119 4.340 -0.004 0.000 0.260 137 L C -1.156 175.575 176.870 -0.231 0.000 1.015 137 L CA -0.675 54.072 54.840 -0.154 0.000 0.821 137 L CB 1.137 43.001 42.059 -0.325 0.000 1.370 137 L HN 0.506 nan 8.230 nan 0.000 0.416 138 I N 2.175 122.432 120.570 -0.522 0.000 2.378 138 I HA 0.409 4.576 4.170 -0.004 0.000 0.291 138 I C -0.854 174.913 176.117 -0.583 0.000 0.992 138 I CA -0.404 60.552 61.300 -0.573 0.000 1.154 138 I CB 1.839 39.409 38.000 -0.717 0.000 1.315 138 I HN 0.514 nan 8.210 nan 0.000 0.448 139 L N 7.318 128.324 121.223 -0.362 0.000 2.356 139 L HA 0.429 4.767 4.340 -0.004 0.000 0.264 139 L C -0.335 176.400 176.870 -0.225 0.000 1.029 139 L CA -0.458 54.166 54.840 -0.362 0.000 0.897 139 L CB 0.682 42.501 42.059 -0.400 0.000 1.256 139 L HN 0.640 nan 8.230 nan 0.000 0.444 140 E N 2.746 122.866 120.200 -0.133 0.000 2.328 140 E HA 0.017 4.364 4.350 -0.004 0.000 0.265 140 E C 1.162 177.788 176.600 0.043 0.000 1.057 140 E CA 0.347 56.741 56.400 -0.010 0.000 0.916 140 E CB 1.277 31.019 29.700 0.070 0.000 0.993 140 E HN 0.827 nan 8.360 nan 0.000 0.446 141 G N 4.702 113.531 108.800 0.049 0.000 2.574 141 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.220 141 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.220 141 G C 1.296 176.273 174.900 0.127 0.000 1.173 141 G CA 0.901 46.056 45.100 0.091 0.000 0.772 141 G HN 0.430 nan 8.290 nan 0.000 0.585 142 K N 0.163 120.625 120.400 0.103 0.000 1.985 142 K HA -0.073 4.245 4.320 -0.004 0.000 0.210 142 K C 2.372 179.050 176.600 0.131 0.000 1.047 142 K CA 1.179 57.528 56.287 0.104 0.000 0.932 142 K CB -0.387 32.162 32.500 0.082 0.000 0.716 142 K HN 0.196 nan 8.250 nan 0.000 0.439 143 N N 0.260 119.041 118.700 0.135 0.000 2.272 143 N HA -0.199 4.538 4.740 -0.004 0.000 0.185 143 N C 1.765 177.424 175.510 0.249 0.000 1.014 143 N CA 1.150 54.295 53.050 0.158 0.000 0.870 143 N CB -0.157 38.406 38.487 0.127 0.000 0.975 143 N HN 0.239 nan 8.380 nan 0.000 0.433 144 Y N 1.379 121.723 120.300 0.074 0.000 2.231 144 Y HA 0.012 4.558 4.550 -0.007 0.000 0.294 144 Y C 2.035 178.046 175.900 0.185 0.000 1.120 144 Y CA 0.478 58.633 58.100 0.092 0.000 1.141 144 Y CB -0.488 37.964 38.460 -0.014 0.000 1.022 144 Y HN -0.159 nan 8.280 nan 0.000 0.523 145 L N 0.743 122.017 121.223 0.084 0.000 2.042 145 L HA -0.271 4.067 4.340 -0.004 0.000 0.210 145 L C 2.368 179.279 176.870 0.069 0.000 1.076 145 L CA 1.783 56.635 54.840 0.020 0.000 0.749 145 L CB -1.569 40.539 42.059 0.082 0.000 0.893 145 L HN 0.299 nan 8.230 nan 0.000 0.432 146 Q N -2.150 117.715 119.800 0.108 0.000 2.030 146 Q HA -0.284 4.054 4.340 -0.004 0.000 0.204 146 Q C 2.098 178.144 176.000 0.076 0.000 0.986 146 Q CA 2.302 58.151 55.803 0.077 0.000 0.843 146 Q CB -0.511 28.278 28.738 0.085 0.000 0.904 146 Q HN 0.567 nan 8.270 nan 0.000 0.420 147 W N 1.001 122.292 121.300 -0.014 0.000 2.317 147 W HA -0.245 4.407 4.660 -0.013 0.000 0.318 147 W C 1.589 178.078 176.519 -0.050 0.000 1.227 147 W CA 1.598 58.937 57.345 -0.009 0.000 1.269 147 W CB -0.396 29.104 29.460 0.066 0.000 1.155 147 W HN 0.088 nan 8.180 nan 0.000 0.484 148 L N -0.321 120.958 121.223 0.092 0.000 2.012 148 L HA -0.282 4.056 4.340 -0.004 0.000 0.210 148 L C 2.476 179.297 176.870 -0.082 0.000 1.073 148 L CA 2.010 56.808 54.840 -0.069 0.000 0.748 148 L CB -1.312 40.698 42.059 -0.083 0.000 0.891 148 L HN -0.022 nan 8.230 nan 0.000 0.431 149 T N -0.883 113.656 114.554 -0.024 0.000 2.684 149 T HA -0.244 4.104 4.350 -0.004 0.000 0.267 149 T C 1.710 176.270 174.700 -0.233 0.000 1.036 149 T CA 1.527 63.587 62.100 -0.067 0.000 1.148 149 T CB -0.212 68.615 68.868 -0.069 0.000 0.863 149 T HN 0.364 nan 8.240 nan 0.000 0.436 150 E N 0.385 120.436 120.200 -0.248 0.000 2.097 150 E HA -0.187 4.161 4.350 -0.004 0.000 0.196 150 E C 2.629 179.015 176.600 -0.357 0.000 1.000 150 E CA 0.971 57.188 56.400 -0.305 0.000 0.804 150 E CB 0.020 29.535 29.700 -0.309 0.000 0.740 150 E HN 0.272 nan 8.360 nan 0.000 0.454 151 R N -0.091 120.137 120.500 -0.454 0.000 2.073 151 R HA -0.062 4.276 4.340 -0.004 0.000 0.229 151 R C 2.267 178.410 176.300 -0.262 0.000 1.120 151 R CA 0.593 56.427 56.100 -0.442 0.000 0.967 151 R CB -0.633 29.288 30.300 -0.632 0.000 0.862 151 R HN 0.176 nan 8.270 nan 0.000 0.436 152 L N 0.940 122.063 121.223 -0.167 0.000 2.131 152 L HA -0.097 4.240 4.340 -0.004 0.000 0.210 152 L C 2.071 178.886 176.870 -0.093 0.000 1.092 152 L CA 1.794 56.604 54.840 -0.050 0.000 0.759 152 L CB -1.223 40.986 42.059 0.250 0.000 0.903 152 L HN 0.179 nan 8.230 nan 0.000 0.435 153 T N -1.463 112.970 114.554 -0.203 0.000 2.894 153 T HA -0.062 4.285 4.350 -0.004 0.000 0.258 153 T C 1.674 176.257 174.700 -0.194 0.000 1.043 153 T CA 0.672 62.622 62.100 -0.249 0.000 1.141 153 T CB 0.024 68.677 68.868 -0.358 0.000 0.873 153 T HN 0.378 nan 8.240 nan 0.000 0.449 154 E N 1.533 121.615 120.200 -0.197 0.000 2.118 154 E HA -0.117 4.231 4.350 -0.004 0.000 0.195 154 E C 2.228 178.734 176.600 -0.156 0.000 0.992 154 E CA 0.821 57.122 56.400 -0.165 0.000 0.804 154 E CB -0.206 29.391 29.700 -0.171 0.000 0.741 154 E HN 0.368 nan 8.360 nan 0.000 0.458 155 R N -0.359 120.020 120.500 -0.201 0.000 2.357 155 R HA -0.058 4.280 4.340 -0.004 0.000 0.202 155 R C 1.417 177.577 176.300 -0.234 0.000 1.047 155 R CA 0.567 56.502 56.100 -0.276 0.000 1.034 155 R CB -0.093 29.922 30.300 -0.475 0.000 0.875 155 R HN 0.362 nan 8.270 nan 0.000 0.473 156 G N 0.072 108.791 108.800 -0.134 0.000 2.205 156 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.261 156 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.261 156 G C 0.242 175.144 174.900 0.003 0.000 0.980 156 G CA 0.205 45.272 45.100 -0.055 0.000 0.632 156 G HN 0.180 nan 8.290 nan 0.000 0.533 157 V N 1.939 121.849 119.914 -0.007 0.000 2.441 157 V HA 0.170 4.287 4.120 -0.004 0.000 0.279 157 V C 1.059 177.344 176.094 0.319 0.000 0.990 157 V CA 0.628 63.006 62.300 0.129 0.000 1.116 157 V CB 0.271 32.159 31.823 0.108 0.000 0.977 157 V HN 0.395 nan 8.190 nan 0.000 0.470 158 K N 4.961 125.532 120.400 0.284 0.000 2.218 158 K HA 0.502 4.819 4.320 -0.004 0.000 0.276 158 K C -0.806 176.110 176.600 0.527 0.000 1.022 158 K CA -0.252 56.203 56.287 0.281 0.000 0.946 158 K CB 0.686 33.307 32.500 0.203 0.000 1.000 158 K HN 0.403 nan 8.250 nan 0.000 0.468 159 F N 2.395 122.222 119.950 -0.205 0.000 2.495 159 F HA 0.471 4.997 4.527 -0.002 0.000 0.327 159 F C -0.318 175.314 175.800 -0.280 0.000 1.103 159 F CA -1.261 56.711 58.000 -0.046 0.000 0.949 159 F CB 0.753 39.678 39.000 -0.125 0.000 1.142 159 F HN 0.304 nan 8.300 nan 0.000 0.457 160 F N 1.119 121.288 119.950 0.364 0.000 2.529 160 F HA 0.327 4.852 4.527 -0.002 0.000 0.320 160 F C 0.198 176.162 175.800 0.274 0.000 1.118 160 F CA -1.065 57.068 58.000 0.221 0.000 0.915 160 F CB 1.610 40.666 39.000 0.094 0.000 1.161 160 F HN 0.289 nan 8.300 nan 0.000 0.445 161 Q N 4.784 124.799 119.800 0.359 0.000 2.263 161 Q HA 0.273 4.611 4.340 -0.004 0.000 0.270 161 Q C -0.772 175.316 176.000 0.147 0.000 1.104 161 Q CA 0.469 56.475 55.803 0.339 0.000 0.909 161 Q CB 0.455 29.331 28.738 0.230 0.000 1.214 161 Q HN 0.753 nan 8.270 nan 0.000 0.400 162 R N 3.666 124.206 120.500 0.066 0.000 2.792 162 R HA 0.152 4.489 4.340 -0.004 0.000 0.285 162 R C -1.004 175.241 176.300 -0.092 0.000 1.207 162 R CA -0.525 55.534 56.100 -0.069 0.000 1.091 162 R CB 1.247 31.406 30.300 -0.236 0.000 1.263 162 R HN 0.360 nan 8.270 nan 0.000 0.403 163 K N 2.933 123.266 120.400 -0.113 0.000 2.338 163 K HA 0.176 4.494 4.320 -0.004 0.000 0.290 163 K C -0.229 176.297 176.600 -0.123 0.000 1.069 163 K CA -0.110 56.093 56.287 -0.140 0.000 0.941 163 K CB 0.898 33.311 32.500 -0.146 0.000 1.023 163 K HN 0.239 nan 8.250 nan 0.000 0.477 164 V N 5.127 124.973 119.914 -0.113 0.000 2.455 164 V HA 0.009 4.126 4.120 -0.004 0.000 0.273 164 V C 1.081 177.100 176.094 -0.125 0.000 1.045 164 V CA 0.015 62.258 62.300 -0.095 0.000 0.976 164 V CB 1.280 33.075 31.823 -0.046 0.000 0.993 164 V HN 0.809 nan 8.190 nan 0.000 0.475 165 E N 2.726 122.862 120.200 -0.107 0.000 2.299 165 E HA 0.053 4.400 4.350 -0.004 0.000 0.193 165 E C 0.740 177.264 176.600 -0.126 0.000 0.998 165 E CA 0.751 57.086 56.400 -0.108 0.000 0.851 165 E CB 0.541 30.194 29.700 -0.079 0.000 0.795 165 E HN 0.828 nan 8.360 nan 0.000 0.492 166 S N -1.977 113.646 115.700 -0.128 0.000 2.656 166 S HA 0.202 4.669 4.470 -0.004 0.000 0.265 166 S C 0.204 174.741 174.600 -0.105 0.000 1.132 166 S CA -0.713 57.380 58.200 -0.178 0.000 0.819 166 S CB -0.372 62.783 63.200 -0.074 0.000 1.119 166 S HN -0.123 nan 8.310 nan 0.000 0.476 167 F N 1.700 121.665 119.950 0.025 0.000 2.216 167 F HA 0.059 4.583 4.527 -0.004 0.000 0.300 167 F C 2.468 178.278 175.800 0.017 0.000 1.085 167 F CA 1.574 59.588 58.000 0.023 0.000 1.326 167 F CB -0.502 38.514 39.000 0.027 0.000 1.027 167 F HN 0.557 nan 8.300 nan 0.000 0.497 168 E N 0.287 120.594 120.200 0.179 0.000 2.046 168 E HA -0.194 4.154 4.350 -0.004 0.000 0.190 168 E C 2.110 178.755 176.600 0.076 0.000 0.982 168 E CA 1.109 57.574 56.400 0.108 0.000 0.800 168 E CB -0.953 28.792 29.700 0.074 0.000 0.756 168 E HN 0.556 nan 8.360 nan 0.000 0.449 169 E N 1.322 121.555 120.200 0.055 0.000 2.065 169 E HA -0.213 4.134 4.350 -0.004 0.000 0.201 169 E C 2.016 178.647 176.600 0.052 0.000 1.016 169 E CA 2.167 58.586 56.400 0.032 0.000 0.818 169 E CB -0.024 29.678 29.700 0.004 0.000 0.749 169 E HN 0.076 nan 8.360 nan 0.000 0.453 170 V N 1.662 121.626 119.914 0.083 0.000 2.295 170 V HA -0.290 3.828 4.120 -0.004 0.000 0.246 170 V C 2.690 178.830 176.094 0.078 0.000 1.049 170 V CA 1.931 64.296 62.300 0.108 0.000 1.024 170 V CB -1.222 30.680 31.823 0.132 0.000 0.648 170 V HN 0.526 nan 8.190 nan 0.000 0.447 171 A N 0.249 123.118 122.820 0.083 0.000 1.884 171 A HA -0.314 4.004 4.320 -0.004 0.000 0.219 171 A C 2.386 179.992 177.584 0.037 0.000 1.197 171 A CA 2.436 54.505 52.037 0.055 0.000 0.637 171 A CB -0.639 18.397 19.000 0.060 0.000 0.827 171 A HN 0.521 nan 8.150 nan 0.000 0.450 172 R N -0.765 119.757 120.500 0.038 0.000 2.148 172 R HA -0.106 4.232 4.340 -0.004 0.000 0.227 172 R C 2.096 178.408 176.300 0.020 0.000 1.103 172 R CA 1.269 57.383 56.100 0.025 0.000 0.983 172 R CB -0.271 30.042 30.300 0.022 0.000 0.874 172 R HN 0.722 nan 8.270 nan 0.000 0.451 173 E N -0.807 119.408 120.200 0.025 0.000 2.085 173 E HA -0.151 4.196 4.350 -0.004 0.000 0.194 173 E C 1.076 177.686 176.600 0.016 0.000 0.994 173 E CA 1.347 57.759 56.400 0.021 0.000 0.801 173 E CB 0.092 29.813 29.700 0.035 0.000 0.743 173 E HN 0.561 nan 8.360 nan 0.000 0.453 174 G N -0.941 107.869 108.800 0.017 0.000 2.834 174 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.217 174 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.217 174 G C -0.110 174.795 174.900 0.008 0.000 0.974 174 G CA -0.216 44.891 45.100 0.011 0.000 0.826 174 G HN 0.396 nan 8.290 nan 0.000 0.584 175 A N 0.590 123.414 122.820 0.007 0.000 2.454 175 A HA 0.556 4.873 4.320 -0.004 0.000 0.260 175 A C 1.035 178.620 177.584 0.002 0.000 1.106 175 A CA 0.732 52.767 52.037 -0.003 0.000 0.780 175 A CB 0.335 19.328 19.000 -0.012 0.000 1.044 175 A HN 0.192 nan 8.150 nan 0.000 0.498 176 D N 1.174 121.576 120.400 0.005 0.000 2.197 176 D HA 0.054 4.691 4.640 -0.004 0.000 0.212 176 D C -0.017 176.285 176.300 0.005 0.000 0.963 176 D CA 1.407 55.409 54.000 0.003 0.000 0.864 176 D CB 0.277 41.084 40.800 0.013 0.000 1.009 176 D HN 0.295 nan 8.370 nan 0.000 0.479 177 V N 2.165 122.097 119.914 0.030 0.000 2.483 177 V HA 0.325 4.442 4.120 -0.004 0.000 0.297 177 V C -0.145 175.950 176.094 0.001 0.000 1.027 177 V CA -0.594 61.729 62.300 0.038 0.000 0.855 177 V CB 2.271 34.191 31.823 0.162 0.000 0.995 177 V HN -0.031 nan 8.190 nan 0.000 0.424 178 I N 5.098 125.655 120.570 -0.021 0.000 2.321 178 I HA 0.423 4.591 4.170 -0.004 0.000 0.291 178 I C -0.431 175.672 176.117 -0.023 0.000 0.998 178 I CA -0.751 60.542 61.300 -0.012 0.000 1.227 178 I CB 1.814 39.848 38.000 0.058 0.000 1.368 178 I HN 0.267 nan 8.210 nan 0.000 0.466 179 V N 6.283 126.188 119.914 -0.014 0.000 2.350 179 V HA 0.185 4.303 4.120 -0.004 0.000 0.276 179 V C 0.318 176.452 176.094 0.067 0.000 1.028 179 V CA -0.654 61.644 62.300 -0.004 0.000 0.860 179 V CB 1.198 32.995 31.823 -0.043 0.000 0.990 179 V HN 0.753 nan 8.190 nan 0.000 0.453 180 N N 4.441 123.220 118.700 0.132 0.000 2.558 180 N HA 0.190 4.927 4.740 -0.004 0.000 0.233 180 N C -0.561 175.136 175.510 0.311 0.000 1.038 180 N CA -0.423 52.794 53.050 0.280 0.000 0.934 180 N CB 0.691 39.451 38.487 0.454 0.000 1.175 180 N HN 0.697 nan 8.380 nan 0.000 0.512 181 C N 2.813 122.243 119.300 0.216 0.000 2.808 181 C HA 0.195 4.653 4.460 -0.004 0.000 0.261 181 C C 1.492 176.601 174.990 0.198 0.000 1.574 181 C CA -0.577 58.572 59.018 0.217 0.000 1.611 181 C CB -1.318 26.500 27.740 0.131 0.000 2.726 181 C HN 0.745 nan 8.230 nan 0.000 0.528 182 T N -2.450 112.229 114.554 0.208 0.000 3.145 182 T HA 0.415 4.762 4.350 -0.004 0.000 0.255 182 T C 1.415 176.308 174.700 0.322 0.000 1.039 182 T CA 0.646 62.867 62.100 0.201 0.000 0.928 182 T CB 0.291 69.225 68.868 0.111 0.000 1.029 182 T HN 0.804 nan 8.240 nan 0.000 0.554 183 G N 1.861 110.832 108.800 0.285 0.000 2.684 183 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.332 183 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.332 183 G C 1.035 176.009 174.900 0.124 0.000 1.306 183 G CA 0.577 45.832 45.100 0.259 0.000 1.002 183 G HN 0.723 nan 8.290 nan 0.000 0.545 184 V N 0.847 120.728 119.914 -0.055 0.000 3.241 184 V HA 0.059 4.176 4.120 -0.004 0.000 0.269 184 V C 1.760 177.730 176.094 -0.206 0.000 1.151 184 V CA 2.164 64.306 62.300 -0.263 0.000 1.158 184 V CB -0.465 31.041 31.823 -0.530 0.000 0.764 184 V HN 0.575 nan 8.190 nan 0.000 0.508 185 W N -1.138 120.219 121.300 0.095 0.000 3.278 185 W HA 0.330 4.988 4.660 -0.005 0.000 0.308 185 W C 2.159 178.624 176.519 -0.090 0.000 1.253 185 W CA 0.288 57.658 57.345 0.042 0.000 1.759 185 W CB -0.388 29.073 29.460 0.002 0.000 1.093 185 W HN 0.404 nan 8.180 nan 0.000 0.648 186 A N 1.343 124.131 122.820 -0.054 0.000 1.940 186 A HA -0.218 4.100 4.320 -0.004 0.000 0.221 186 A C 2.328 179.809 177.584 -0.172 0.000 1.190 186 A CA 2.514 54.350 52.037 -0.336 0.000 0.647 186 A CB -1.329 16.911 19.000 -1.267 0.000 0.821 186 A HN 0.276 nan 8.150 nan 0.000 0.457 187 G N -1.161 107.584 108.800 -0.091 0.000 2.470 187 G HA2 0.068 4.026 3.960 -0.004 0.000 0.220 187 G HA3 0.068 4.026 3.960 -0.004 0.000 0.220 187 G C 1.579 176.485 174.900 0.010 0.000 1.121 187 G CA 1.238 46.334 45.100 -0.006 0.000 0.766 187 G HN 0.890 nan 8.290 nan 0.000 0.553 188 A N 0.292 123.118 122.820 0.010 0.000 2.015 188 A HA 0.190 4.508 4.320 -0.004 0.000 0.219 188 A C 2.279 179.822 177.584 -0.067 0.000 1.163 188 A CA 0.931 52.958 52.037 -0.017 0.000 0.646 188 A CB -0.193 18.807 19.000 -0.001 0.000 0.806 188 A HN 0.376 nan 8.150 nan 0.000 0.448 189 L N -1.960 119.194 121.223 -0.115 0.000 2.416 189 L HA 0.147 4.485 4.340 -0.004 0.000 0.216 189 L C 1.030 177.889 176.870 -0.018 0.000 1.098 189 L CA 0.462 55.142 54.840 -0.267 0.000 0.840 189 L CB 0.213 41.838 42.059 -0.722 0.000 0.981 189 L HN 0.583 nan 8.230 nan 0.000 0.462 190 Q N 0.144 120.019 119.800 0.124 0.000 2.380 190 Q HA 0.199 4.536 4.340 -0.004 0.000 0.245 190 Q C -0.720 175.359 176.000 0.131 0.000 0.893 190 Q CA -0.595 55.341 55.803 0.222 0.000 0.922 190 Q CB 1.283 30.274 28.738 0.422 0.000 1.432 190 Q HN 0.033 nan 8.270 nan 0.000 0.434 191 R N 2.392 122.950 120.500 0.097 0.000 2.481 191 R HA -0.075 4.262 4.340 -0.004 0.000 0.291 191 R C -1.021 175.329 176.300 0.084 0.000 0.934 191 R CA 1.203 57.347 56.100 0.074 0.000 1.116 191 R CB 0.345 30.683 30.300 0.062 0.000 0.895 191 R HN 0.567 nan 8.270 nan 0.000 0.410 192 D N 5.731 126.179 120.400 0.080 0.000 2.336 192 D HA 0.180 4.818 4.640 -0.004 0.000 0.248 192 D C -2.012 174.340 176.300 0.086 0.000 1.326 192 D CA -1.813 52.246 54.000 0.098 0.000 0.973 192 D CB 1.639 42.534 40.800 0.158 0.000 1.255 192 D HN 0.279 nan 8.370 nan 0.000 0.558 193 P HA 0.083 nan 4.420 nan 0.000 0.245 193 P C 1.301 178.639 177.300 0.062 0.000 1.212 193 P CA 0.079 63.215 63.100 0.061 0.000 0.774 193 P CB 0.505 32.235 31.700 0.050 0.000 0.999 194 L N -1.311 119.956 121.223 0.073 0.000 2.418 194 L HA 0.085 4.422 4.340 -0.004 0.000 0.218 194 L C 1.152 178.072 176.870 0.083 0.000 1.125 194 L CA -0.005 54.879 54.840 0.073 0.000 0.835 194 L CB -0.173 41.928 42.059 0.070 0.000 0.953 194 L HN 0.037 nan 8.230 nan 0.000 0.454 195 L N 0.440 121.720 121.223 0.096 0.000 2.289 195 L HA 0.383 4.721 4.340 -0.004 0.000 0.285 195 L C -0.507 176.378 176.870 0.025 0.000 1.049 195 L CA 0.362 55.259 54.840 0.095 0.000 0.804 195 L CB 0.893 43.042 42.059 0.151 0.000 1.195 195 L HN -0.019 nan 8.230 nan 0.000 0.428 196 Q N 4.820 124.598 119.800 -0.036 0.000 2.456 196 Q HA 0.517 4.855 4.340 -0.004 0.000 0.284 196 Q C -2.681 173.112 176.000 -0.345 0.000 1.061 196 Q CA -1.846 53.863 55.803 -0.157 0.000 0.799 196 Q CB 2.332 31.009 28.738 -0.102 0.000 1.445 196 Q HN 0.410 nan 8.270 nan 0.000 0.411 197 P HA 0.198 nan 4.420 nan 0.000 0.276 197 P C -0.471 176.513 177.300 -0.527 0.000 1.230 197 P CA -0.058 62.561 63.100 -0.802 0.000 0.776 197 P CB 0.544 31.341 31.700 -1.504 0.000 0.888 198 G N 2.839 111.373 108.800 -0.443 0.000 3.678 198 G HA2 0.245 4.203 3.960 -0.004 0.000 0.344 198 G HA3 0.245 4.203 3.960 -0.004 0.000 0.344 198 G C -0.221 174.376 174.900 -0.505 0.000 1.450 198 G CA -0.528 44.083 45.100 -0.814 0.000 1.078 198 G HN 0.379 nan 8.290 nan 0.000 0.474 199 R N 1.302 121.604 120.500 -0.331 0.000 2.585 199 R HA 0.350 4.688 4.340 -0.004 0.000 0.275 199 R C 0.420 176.659 176.300 -0.102 0.000 1.018 199 R CA 0.607 56.663 56.100 -0.072 0.000 1.072 199 R CB 0.412 30.722 30.300 0.017 0.000 0.953 199 R HN 0.430 nan 8.270 nan 0.000 0.419 200 G N 2.294 111.067 108.800 -0.044 0.000 2.533 200 G HA2 0.334 4.292 3.960 -0.004 0.000 0.304 200 G HA3 0.334 4.292 3.960 -0.004 0.000 0.304 200 G C -1.705 173.192 174.900 -0.004 0.000 1.263 200 G CA -0.560 44.557 45.100 0.029 0.000 0.964 200 G HN 0.615 nan 8.290 nan 0.000 0.479 201 Q N -0.604 119.213 119.800 0.029 0.000 2.433 201 Q HA 0.762 5.099 4.340 -0.004 0.000 0.279 201 Q C -0.908 175.108 176.000 0.027 0.000 1.105 201 Q CA -0.936 54.878 55.803 0.019 0.000 0.815 201 Q CB 2.427 31.183 28.738 0.031 0.000 1.403 201 Q HN 0.738 nan 8.270 nan 0.000 0.435 202 I N -0.938 119.650 120.570 0.030 0.000 3.095 202 I HA 0.610 4.777 4.170 -0.004 0.000 0.310 202 I C -1.121 175.020 176.117 0.040 0.000 1.196 202 I CA -1.387 59.933 61.300 0.033 0.000 0.985 202 I CB 2.423 40.465 38.000 0.070 0.000 1.250 202 I HN 0.799 nan 8.210 nan 0.000 0.446 203 M N 1.445 121.069 119.600 0.041 0.000 2.602 203 M HA 0.667 5.144 4.480 -0.004 0.000 0.312 203 M C -1.519 174.821 176.300 0.068 0.000 1.181 203 M CA -0.749 54.586 55.300 0.058 0.000 0.910 203 M CB 2.369 35.002 32.600 0.055 0.000 1.723 203 M HN 0.478 nan 8.290 nan 0.000 0.459 204 K N 1.522 121.959 120.400 0.062 0.000 2.274 204 K HA 0.719 5.037 4.320 -0.004 0.000 0.262 204 K C -1.320 175.314 176.600 0.057 0.000 0.961 204 K CA -0.578 55.742 56.287 0.057 0.000 0.833 204 K CB 2.510 35.037 32.500 0.045 0.000 1.102 204 K HN 0.539 nan 8.250 nan 0.000 0.436 205 V N 1.372 121.318 119.914 0.053 0.000 3.158 205 V HA 0.345 4.462 4.120 -0.004 0.000 0.315 205 V C -1.378 174.715 176.094 -0.001 0.000 1.148 205 V CA -0.712 61.626 62.300 0.062 0.000 1.042 205 V CB 2.310 34.217 31.823 0.139 0.000 1.101 205 V HN 0.779 nan 8.190 nan 0.000 0.448 206 D N 2.469 122.866 120.400 -0.005 0.000 2.427 206 D HA 0.676 5.314 4.640 -0.004 0.000 0.226 206 D C -0.395 175.767 176.300 -0.230 0.000 1.076 206 D CA 0.132 54.086 54.000 -0.076 0.000 0.849 206 D CB 1.130 41.922 40.800 -0.014 0.000 1.052 206 D HN 0.802 nan 8.370 nan 0.000 0.515 207 A N 4.904 127.429 122.820 -0.492 0.000 3.307 207 A HA 0.374 4.692 4.320 -0.004 0.000 0.289 207 A C -2.327 174.618 177.584 -1.066 0.000 1.138 207 A CA -0.855 50.401 52.037 -1.302 0.000 0.860 207 A CB 1.075 19.456 19.000 -1.031 0.000 1.318 207 A HN 0.413 nan 8.150 nan 0.000 0.551 208 P HA 0.062 nan 4.420 nan 0.000 0.257 208 P C 0.534 177.754 177.300 -0.133 0.000 1.325 208 P CA 0.068 62.994 63.100 -0.289 0.000 0.850 208 P CB -0.604 31.026 31.700 -0.116 0.000 1.324 209 W N -1.708 119.603 121.300 0.019 0.000 3.256 209 W HA 0.366 5.024 4.660 -0.003 0.000 0.269 209 W C 0.200 176.736 176.519 0.029 0.000 1.310 209 W CA -0.353 57.003 57.345 0.018 0.000 1.673 209 W CB -0.749 28.723 29.460 0.021 0.000 1.115 209 W HN -0.291 nan 8.180 nan 0.000 0.686 210 M N 2.689 122.115 119.600 -0.290 0.000 2.063 210 M HA 0.219 4.697 4.480 -0.004 0.000 0.348 210 M C 0.380 176.647 176.300 -0.055 0.000 1.180 210 M CA -0.002 55.236 55.300 -0.102 0.000 1.059 210 M CB 1.280 33.772 32.600 -0.180 0.000 1.544 210 M HN -0.040 nan 8.290 nan 0.000 0.447 211 K N 1.762 122.145 120.400 -0.029 0.000 2.374 211 K HA 0.240 4.558 4.320 -0.004 0.000 0.202 211 K C -0.206 176.220 176.600 -0.291 0.000 1.040 211 K CA 0.201 56.391 56.287 -0.161 0.000 1.085 211 K CB 0.449 32.806 32.500 -0.237 0.000 0.873 211 K HN 0.656 nan 8.250 nan 0.000 0.539 212 H N -0.542 118.588 119.070 0.099 0.000 2.747 212 H HA 0.355 4.910 4.556 -0.003 0.000 0.371 212 H C -0.366 175.007 175.328 0.075 0.000 1.161 212 H CA -1.121 54.939 56.048 0.020 0.000 1.167 212 H CB 1.294 31.073 29.762 0.028 0.000 1.732 212 H HN -0.075 nan 8.280 nan 0.000 0.544 213 F N 0.122 120.162 119.950 0.149 0.000 2.380 213 F HA 0.626 5.150 4.527 -0.005 0.000 0.325 213 F C -0.621 175.257 175.800 0.131 0.000 1.136 213 F CA -0.886 57.175 58.000 0.103 0.000 1.171 213 F CB 0.504 39.523 39.000 0.032 0.000 1.230 213 F HN 0.236 nan 8.300 nan 0.000 0.554 214 I N 3.294 124.044 120.570 0.299 0.000 2.531 214 I HA 0.223 4.390 4.170 -0.004 0.000 0.283 214 I C -1.470 174.720 176.117 0.123 0.000 1.083 214 I CA -0.539 60.846 61.300 0.142 0.000 1.071 214 I CB 1.666 39.730 38.000 0.105 0.000 1.210 214 I HN 0.455 nan 8.210 nan 0.000 0.450 215 L N 5.936 127.195 121.223 0.059 0.000 2.275 215 L HA 0.493 4.831 4.340 -0.004 0.000 0.288 215 L C 0.732 177.284 176.870 -0.530 0.000 1.046 215 L CA 0.056 54.828 54.840 -0.113 0.000 0.805 215 L CB 1.674 43.730 42.059 -0.005 0.000 1.193 215 L HN 0.643 nan 8.230 nan 0.000 0.426 216 T N -0.004 114.217 114.554 -0.554 0.000 2.927 216 T HA 0.654 5.002 4.350 -0.004 0.000 0.281 216 T C -0.452 173.695 174.700 -0.922 0.000 0.998 216 T CA -0.661 60.983 62.100 -0.760 0.000 1.019 216 T CB 1.101 69.689 68.868 -0.467 0.000 1.061 216 T HN 0.526 nan 8.240 nan 0.000 0.518 217 H N 0.522 119.487 119.070 -0.176 0.000 2.974 217 H HA 0.560 5.113 4.556 -0.004 0.000 0.366 217 H C -1.709 173.708 175.328 0.149 0.000 1.155 217 H CA -0.705 55.344 56.048 0.001 0.000 1.186 217 H CB 2.182 31.958 29.762 0.023 0.000 1.799 217 H HN 0.737 nan 8.280 nan 0.000 0.541 218 D N 2.997 123.566 120.400 0.283 0.000 2.354 218 D HA 0.131 4.768 4.640 -0.004 0.000 0.230 218 D C -1.944 174.455 176.300 0.164 0.000 1.361 218 D CA -1.699 52.464 54.000 0.271 0.000 0.992 218 D CB 2.011 42.976 40.800 0.274 0.000 1.409 218 D HN 0.125 nan 8.370 nan 0.000 0.573 219 P HA -0.163 nan 4.420 nan 0.000 0.218 219 P C 0.907 178.240 177.300 0.055 0.000 1.146 219 P CA 0.845 63.984 63.100 0.065 0.000 0.813 219 P CB 0.467 32.194 31.700 0.045 0.000 0.778 220 E N -0.689 119.548 120.200 0.063 0.000 2.463 220 E HA -0.135 4.212 4.350 -0.004 0.000 0.201 220 E C 1.793 178.428 176.600 0.058 0.000 1.045 220 E CA 0.515 56.943 56.400 0.048 0.000 0.872 220 E CB 0.109 29.827 29.700 0.030 0.000 0.797 220 E HN 0.335 nan 8.360 nan 0.000 0.538 221 R N -1.164 119.381 120.500 0.076 0.000 2.276 221 R HA 0.235 4.573 4.340 -0.004 0.000 0.195 221 R C 1.205 177.558 176.300 0.088 0.000 0.908 221 R CA 0.795 56.948 56.100 0.089 0.000 1.083 221 R CB 0.548 30.911 30.300 0.105 0.000 1.182 221 R HN 0.120 nan 8.270 nan 0.000 0.608 222 G N 1.910 110.748 108.800 0.064 0.000 2.548 222 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.208 222 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.208 222 G C -0.642 174.225 174.900 -0.055 0.000 1.308 222 G CA -0.338 44.767 45.100 0.008 0.000 0.924 222 G HN 0.183 nan 8.290 nan 0.000 0.540 223 I N 0.477 120.917 120.570 -0.217 0.000 2.710 223 I HA 0.405 4.573 4.170 -0.004 0.000 0.286 223 I C 1.196 177.087 176.117 -0.376 0.000 1.181 223 I CA 0.485 61.503 61.300 -0.470 0.000 1.430 223 I CB -0.214 37.328 38.000 -0.763 0.000 1.367 223 I HN 1.075 nan 8.210 nan 0.000 0.577 224 Y N 4.013 124.283 120.300 -0.049 0.000 3.086 224 Y HA -0.283 4.265 4.550 -0.004 0.000 0.214 224 Y C 0.891 176.943 175.900 0.252 0.000 1.174 224 Y CA 0.959 59.155 58.100 0.160 0.000 1.167 224 Y CB -2.221 36.352 38.460 0.189 0.000 1.285 224 Y HN 0.714 nan 8.280 nan 0.000 0.562 225 N N -0.501 118.362 118.700 0.271 0.000 2.240 225 N HA 0.164 4.901 4.740 -0.004 0.000 0.240 225 N C -0.598 175.004 175.510 0.154 0.000 1.277 225 N CA 0.513 53.702 53.050 0.233 0.000 0.873 225 N CB 0.666 39.291 38.487 0.230 0.000 1.222 225 N HN 0.272 nan 8.380 nan 0.000 0.507 226 S N -0.923 114.862 115.700 0.142 0.000 2.677 226 S HA 0.733 5.201 4.470 -0.004 0.000 0.304 226 S C -2.908 171.709 174.600 0.028 0.000 1.108 226 S CA -1.499 56.752 58.200 0.086 0.000 0.944 226 S CB 1.766 65.026 63.200 0.100 0.000 1.127 226 S HN -0.091 nan 8.310 nan 0.000 0.511 227 P HA 0.288 nan 4.420 nan 0.000 0.267 227 P C -1.119 176.157 177.300 -0.041 0.000 1.200 227 P CA 0.188 63.233 63.100 -0.092 0.000 0.772 227 P CB -0.152 31.529 31.700 -0.032 0.000 0.855 228 Y N -0.205 120.098 120.300 0.006 0.000 2.609 228 Y HA 0.759 5.306 4.550 -0.004 0.000 0.336 228 Y C -1.446 174.482 175.900 0.048 0.000 1.129 228 Y CA -1.620 56.486 58.100 0.011 0.000 1.040 228 Y CB 0.919 39.389 38.460 0.016 0.000 1.310 228 Y HN 0.142 nan 8.280 nan 0.000 0.460 229 I N 3.915 124.685 120.570 0.334 0.000 2.531 229 I HA 0.402 4.570 4.170 -0.004 0.000 0.283 229 I C -1.458 174.822 176.117 0.272 0.000 1.083 229 I CA -0.443 60.995 61.300 0.229 0.000 1.071 229 I CB 1.637 39.734 38.000 0.161 0.000 1.210 229 I HN 0.574 nan 8.210 nan 0.000 0.450 230 I N 7.876 128.598 120.570 0.253 0.000 2.411 230 I HA 0.359 4.527 4.170 -0.004 0.000 0.284 230 I C -2.368 173.852 176.117 0.173 0.000 1.012 230 I CA -1.880 59.552 61.300 0.220 0.000 1.119 230 I CB 1.944 40.025 38.000 0.134 0.000 1.261 230 I HN 0.192 nan 8.210 nan 0.000 0.448 231 P HA 0.140 nan 4.420 nan 0.000 0.266 231 P C 0.069 177.476 177.300 0.179 0.000 1.195 231 P CA 0.001 63.171 63.100 0.117 0.000 0.768 231 P CB 0.786 32.541 31.700 0.092 0.000 0.838 232 G N 0.744 109.617 108.800 0.122 0.000 3.108 232 G HA2 0.344 4.302 3.960 -0.004 0.000 0.268 232 G HA3 0.344 4.302 3.960 -0.004 0.000 0.268 232 G C 0.798 175.707 174.900 0.015 0.000 1.361 232 G CA -0.303 44.912 45.100 0.191 0.000 1.047 232 G HN 0.318 nan 8.290 nan 0.000 0.540 233 T N 0.356 114.911 114.554 0.002 0.000 2.544 233 T HA -0.147 4.200 4.350 -0.004 0.000 0.264 233 T C 2.102 176.739 174.700 -0.106 0.000 1.096 233 T CA 1.739 63.752 62.100 -0.144 0.000 1.181 233 T CB -0.129 68.720 68.868 -0.031 0.000 0.864 233 T HN 0.371 nan 8.240 nan 0.000 0.415 234 Q N 0.480 120.255 119.800 -0.043 0.000 2.378 234 Q HA 0.197 4.535 4.340 -0.004 0.000 0.216 234 Q C 1.001 176.977 176.000 -0.039 0.000 0.892 234 Q CA 0.502 56.281 55.803 -0.040 0.000 0.931 234 Q CB 0.812 29.541 28.738 -0.015 0.000 1.086 234 Q HN 0.715 nan 8.270 nan 0.000 0.528 235 T N -3.288 111.251 114.554 -0.027 0.000 2.731 235 T HA 0.620 4.968 4.350 -0.004 0.000 0.300 235 T C -0.591 174.096 174.700 -0.021 0.000 1.283 235 T CA -0.767 61.313 62.100 -0.033 0.000 1.005 235 T CB 1.594 70.458 68.868 -0.007 0.000 1.420 235 T HN -0.193 nan 8.240 nan 0.000 0.503 236 V N 1.004 120.902 119.914 -0.026 0.000 2.555 236 V HA 0.585 4.702 4.120 -0.004 0.000 0.302 236 V C 0.184 176.309 176.094 0.050 0.000 1.038 236 V CA -0.790 61.513 62.300 0.006 0.000 0.887 236 V CB 1.780 33.575 31.823 -0.048 0.000 0.991 236 V HN 1.105 nan 8.190 nan 0.000 0.434 237 T N 6.054 120.663 114.554 0.092 0.000 2.780 237 T HA 0.505 4.852 4.350 -0.004 0.000 0.294 237 T C -0.478 174.303 174.700 0.134 0.000 0.949 237 T CA -0.179 61.993 62.100 0.121 0.000 1.074 237 T CB 0.461 69.427 68.868 0.163 0.000 0.910 237 T HN 0.200 nan 8.240 nan 0.000 0.501 238 L N 3.809 125.084 121.223 0.087 0.000 2.287 238 L HA 0.737 5.075 4.340 -0.004 0.000 0.287 238 L C 0.695 177.510 176.870 -0.092 0.000 1.022 238 L CA 0.035 54.890 54.840 0.025 0.000 0.814 238 L CB 1.049 43.138 42.059 0.050 0.000 1.217 238 L HN 0.843 nan 8.230 nan 0.000 0.420 239 G N 0.673 109.230 108.800 -0.405 0.000 3.086 239 G HA2 0.650 4.608 3.960 -0.004 0.000 0.282 239 G HA3 0.650 4.608 3.960 -0.004 0.000 0.282 239 G C -0.246 174.057 174.900 -0.995 0.000 1.343 239 G CA -0.274 44.337 45.100 -0.815 0.000 0.895 239 G HN 0.841 nan 8.290 nan 0.000 0.557 240 G N -0.944 107.397 108.800 -0.764 0.000 2.507 240 G HA2 0.129 4.087 3.960 -0.004 0.000 0.225 240 G HA3 0.129 4.087 3.960 -0.004 0.000 0.225 240 G C -0.571 174.343 174.900 0.023 0.000 1.078 240 G CA -0.416 44.505 45.100 -0.298 0.000 0.939 240 G HN 0.581 nan 8.290 nan 0.000 0.538 241 I N 0.676 121.318 120.570 0.119 0.000 2.466 241 I HA 0.634 4.801 4.170 -0.004 0.000 0.289 241 I C -1.252 175.048 176.117 0.304 0.000 1.026 241 I CA -1.004 60.398 61.300 0.170 0.000 1.078 241 I CB 1.802 39.855 38.000 0.088 0.000 1.249 241 I HN 0.149 nan 8.210 nan 0.000 0.429 242 F N 5.970 125.999 119.950 0.131 0.000 2.671 242 F HA 0.421 4.946 4.527 -0.004 0.000 0.332 242 F C -0.914 174.944 175.800 0.097 0.000 1.189 242 F CA -0.236 57.851 58.000 0.145 0.000 0.988 242 F CB 1.406 40.552 39.000 0.244 0.000 1.258 242 F HN 0.401 nan 8.300 nan 0.000 0.471 243 Q N 6.253 125.827 119.800 -0.378 0.000 2.363 243 Q HA 0.388 4.725 4.340 -0.004 0.000 0.265 243 Q C -1.246 174.505 176.000 -0.414 0.000 1.032 243 Q CA -0.954 54.695 55.803 -0.256 0.000 0.746 243 Q CB 2.516 31.191 28.738 -0.106 0.000 1.237 243 Q HN 0.695 nan 8.270 nan 0.000 0.475 244 L N 1.975 123.009 121.223 -0.314 0.000 2.410 244 L HA 0.330 4.668 4.340 -0.004 0.000 0.273 244 L C 1.127 177.867 176.870 -0.217 0.000 1.144 244 L CA 1.614 56.288 54.840 -0.277 0.000 0.863 244 L CB 0.344 42.365 42.059 -0.063 0.000 1.140 244 L HN 0.894 nan 8.230 nan 0.000 0.463 245 G N 2.659 111.277 108.800 -0.304 0.000 2.184 245 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.264 245 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.264 245 G C 0.354 175.086 174.900 -0.279 0.000 0.975 245 G CA 0.302 45.230 45.100 -0.288 0.000 0.642 245 G HN 0.794 nan 8.290 nan 0.000 0.536 246 N N -0.199 118.344 118.700 -0.261 0.000 2.422 246 N HA 0.350 5.087 4.740 -0.004 0.000 0.264 246 N C 0.315 175.732 175.510 -0.156 0.000 1.063 246 N CA -0.750 52.229 53.050 -0.118 0.000 0.959 246 N CB 0.331 38.791 38.487 -0.045 0.000 1.087 246 N HN 0.352 nan 8.380 nan 0.000 0.483 247 W N 1.884 123.106 121.300 -0.129 0.000 3.123 247 W HA 0.243 4.901 4.660 -0.005 0.000 0.383 247 W C 0.846 177.328 176.519 -0.061 0.000 1.102 247 W CA -0.503 56.645 57.345 -0.328 0.000 1.865 247 W CB 0.564 29.829 29.460 -0.324 0.000 1.111 247 W HN 0.415 nan 8.180 nan 0.000 0.621 248 S N 1.883 117.778 115.700 0.326 0.000 2.498 248 S HA -0.006 4.461 4.470 -0.004 0.000 0.314 248 S C 0.187 175.035 174.600 0.414 0.000 1.141 248 S CA -0.219 58.167 58.200 0.310 0.000 1.087 248 S CB -0.143 63.170 63.200 0.188 0.000 1.178 248 S HN 0.242 nan 8.310 nan 0.000 0.533 249 E N 4.799 125.316 120.200 0.528 0.000 1.775 249 E HA 0.324 4.672 4.350 -0.004 0.000 0.266 249 E C -0.794 175.908 176.600 0.170 0.000 1.191 249 E CA -0.231 56.371 56.400 0.338 0.000 1.048 249 E CB -0.080 29.886 29.700 0.444 0.000 1.081 249 E HN 0.541 nan 8.360 nan 0.000 0.434 250 L N 3.900 125.191 121.223 0.113 0.000 2.905 250 L HA 0.296 4.634 4.340 -0.004 0.000 0.260 250 L C -1.706 175.198 176.870 0.058 0.000 0.933 250 L CA -0.701 54.186 54.840 0.079 0.000 1.034 250 L CB 1.297 43.408 42.059 0.087 0.000 1.550 250 L HN 0.159 nan 8.230 nan 0.000 0.480 251 N N 3.679 122.403 118.700 0.040 0.000 2.412 251 N HA 0.057 4.795 4.740 -0.004 0.000 0.258 251 N C -0.610 174.926 175.510 0.042 0.000 1.236 251 N CA 0.306 53.380 53.050 0.040 0.000 0.882 251 N CB 0.525 39.033 38.487 0.035 0.000 1.066 251 N HN 0.716 nan 8.380 nan 0.000 0.465 252 N N 2.233 120.966 118.700 0.056 0.000 2.400 252 N HA 0.124 4.861 4.740 -0.004 0.000 0.288 252 N C 0.958 176.509 175.510 0.067 0.000 1.024 252 N CA -0.520 52.563 53.050 0.055 0.000 0.894 252 N CB 1.297 39.821 38.487 0.062 0.000 1.173 252 N HN 0.342 nan 8.380 nan 0.000 0.487 253 I N 3.488 124.078 120.570 0.033 0.000 2.226 253 I HA -0.221 3.947 4.170 -0.004 0.000 0.245 253 I C 2.030 178.204 176.117 0.095 0.000 1.100 253 I CA 1.544 62.859 61.300 0.025 0.000 1.374 253 I CB -0.099 37.877 38.000 -0.039 0.000 1.057 253 I HN 0.579 nan 8.210 nan 0.000 0.413 254 Q N 0.490 120.336 119.800 0.077 0.000 2.135 254 Q HA -0.217 4.121 4.340 -0.004 0.000 0.204 254 Q C 1.927 177.993 176.000 0.109 0.000 0.981 254 Q CA 1.892 57.748 55.803 0.088 0.000 0.856 254 Q CB -0.750 28.028 28.738 0.067 0.000 0.902 254 Q HN 0.570 nan 8.270 nan 0.000 0.425 255 D N -0.625 119.839 120.400 0.107 0.000 2.123 255 D HA -0.123 4.514 4.640 -0.004 0.000 0.200 255 D C 1.820 178.193 176.300 0.120 0.000 0.976 255 D CA 1.142 55.202 54.000 0.099 0.000 0.831 255 D CB -0.469 40.377 40.800 0.078 0.000 0.974 255 D HN 0.420 nan 8.370 nan 0.000 0.469 256 H N 1.806 120.903 119.070 0.045 0.000 2.261 256 H HA -0.188 4.365 4.556 -0.004 0.000 0.290 256 H C 1.746 177.139 175.328 0.108 0.000 1.081 256 H CA 2.548 58.627 56.048 0.051 0.000 1.196 256 H CB -0.115 29.649 29.762 0.004 0.000 1.350 256 H HN -0.019 nan 8.280 nan 0.000 0.498 257 N N -0.433 118.436 118.700 0.283 0.000 2.091 257 N HA -0.170 4.568 4.740 -0.004 0.000 0.193 257 N C 1.949 177.560 175.510 0.168 0.000 1.021 257 N CA 1.995 55.188 53.050 0.238 0.000 0.862 257 N CB -0.877 37.732 38.487 0.204 0.000 1.018 257 N HN 0.507 nan 8.380 nan 0.000 0.429 258 T N 1.610 116.234 114.554 0.117 0.000 2.708 258 T HA -0.000 4.347 4.350 -0.004 0.000 0.266 258 T C 2.170 176.903 174.700 0.055 0.000 1.037 258 T CA 0.776 62.925 62.100 0.081 0.000 1.146 258 T CB -0.161 68.748 68.868 0.068 0.000 0.865 258 T HN 0.186 nan 8.240 nan 0.000 0.435 259 I N -0.218 120.375 120.570 0.038 0.000 2.286 259 I HA -0.099 4.069 4.170 -0.004 0.000 0.245 259 I C 2.424 178.563 176.117 0.037 0.000 1.104 259 I CA 1.002 62.298 61.300 -0.006 0.000 1.397 259 I CB -0.260 37.722 38.000 -0.029 0.000 1.072 259 I HN 0.418 nan 8.210 nan 0.000 0.417 260 W N 2.216 123.421 121.300 -0.159 0.000 2.332 260 W HA -0.250 4.407 4.660 -0.005 0.000 0.321 260 W C 2.278 178.766 176.519 -0.052 0.000 1.219 260 W CA 1.819 59.080 57.345 -0.141 0.000 1.277 260 W CB -0.111 29.227 29.460 -0.203 0.000 1.161 260 W HN 0.133 nan 8.180 nan 0.000 0.476 261 E N -0.423 119.789 120.200 0.021 0.000 2.072 261 E HA -0.139 4.208 4.350 -0.004 0.000 0.191 261 E C 2.409 178.952 176.600 -0.095 0.000 0.985 261 E CA 1.373 57.734 56.400 -0.064 0.000 0.801 261 E CB -0.811 28.926 29.700 0.062 0.000 0.750 261 E HN 0.355 nan 8.360 nan 0.000 0.452 262 G N 0.468 109.240 108.800 -0.047 0.000 2.459 262 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.217 262 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.217 262 G C 1.663 176.524 174.900 -0.066 0.000 1.183 262 G CA 1.126 46.206 45.100 -0.034 0.000 0.776 262 G HN 0.340 nan 8.290 nan 0.000 0.552 263 C N -0.303 118.923 119.300 -0.123 0.000 2.467 263 C HA 0.075 4.532 4.460 -0.004 0.000 0.279 263 C C 3.014 177.903 174.990 -0.169 0.000 1.347 263 C CA 0.231 59.178 59.018 -0.119 0.000 1.748 263 C CB -1.048 26.624 27.740 -0.114 0.000 1.977 263 C HN 0.563 nan 8.230 nan 0.000 0.501 264 C N 0.449 119.556 119.300 -0.323 0.000 2.448 264 C HA -0.034 4.423 4.460 -0.004 0.000 0.280 264 C C 2.874 177.753 174.990 -0.185 0.000 1.398 264 C CA 0.753 59.559 59.018 -0.353 0.000 1.774 264 C CB -1.431 25.953 27.740 -0.594 0.000 1.888 264 C HN 0.652 nan 8.230 nan 0.000 0.519 265 R N 0.578 120.998 120.500 -0.132 0.000 2.090 265 R HA 0.014 4.352 4.340 -0.004 0.000 0.228 265 R C 2.112 178.412 176.300 0.001 0.000 1.110 265 R CA 1.102 57.171 56.100 -0.051 0.000 0.973 265 R CB -0.347 29.942 30.300 -0.018 0.000 0.869 265 R HN 0.435 nan 8.270 nan 0.000 0.440 266 L N 0.264 121.500 121.223 0.022 0.000 2.131 266 L HA -0.101 4.237 4.340 -0.004 0.000 0.210 266 L C 0.327 177.230 176.870 0.055 0.000 1.092 266 L CA 1.162 56.057 54.840 0.091 0.000 0.759 266 L CB 0.103 42.211 42.059 0.082 0.000 0.903 266 L HN 0.237 nan 8.230 nan 0.000 0.435 267 E N -1.315 118.886 120.200 0.002 0.000 2.908 267 E HA 0.179 4.527 4.350 -0.004 0.000 0.291 267 E C -2.129 174.461 176.600 -0.017 0.000 1.154 267 E CA -2.031 54.373 56.400 0.007 0.000 0.784 267 E CB 0.754 30.494 29.700 0.066 0.000 1.500 267 E HN -0.101 nan 8.360 nan 0.000 0.382 268 P HA -0.078 nan 4.420 nan 0.000 0.223 268 P C 1.067 178.337 177.300 -0.049 0.000 1.144 268 P CA 0.957 64.016 63.100 -0.068 0.000 0.783 268 P CB 0.388 32.046 31.700 -0.071 0.000 0.771 269 T N -0.925 113.631 114.554 0.003 0.000 3.035 269 T HA 0.001 4.349 4.350 -0.004 0.000 0.268 269 T C 1.209 176.011 174.700 0.170 0.000 1.109 269 T CA 0.694 62.803 62.100 0.015 0.000 1.119 269 T CB -0.693 68.196 68.868 0.036 0.000 0.900 269 T HN 0.069 nan 8.240 nan 0.000 0.503 270 L N 0.284 121.602 121.223 0.158 0.000 2.599 270 L HA 0.196 4.534 4.340 -0.004 0.000 0.230 270 L C 2.266 179.173 176.870 0.062 0.000 1.141 270 L CA 0.494 55.454 54.840 0.200 0.000 0.877 270 L CB -0.222 41.858 42.059 0.035 0.000 1.009 270 L HN 0.066 nan 8.230 nan 0.000 0.447 271 K N 0.533 120.930 120.400 -0.005 0.000 2.211 271 K HA -0.093 4.225 4.320 -0.004 0.000 0.203 271 K C 1.111 177.862 176.600 0.252 0.000 1.050 271 K CA 1.122 57.451 56.287 0.069 0.000 0.945 271 K CB -0.042 32.470 32.500 0.020 0.000 0.732 271 K HN 0.367 nan 8.250 nan 0.000 0.451 272 N N 0.118 118.933 118.700 0.192 0.000 2.362 272 N HA 0.054 4.791 4.740 -0.004 0.000 0.204 272 N C -0.860 174.856 175.510 0.343 0.000 1.166 272 N CA -0.376 52.800 53.050 0.209 0.000 0.831 272 N CB 0.629 39.164 38.487 0.081 0.000 1.008 272 N HN 0.093 nan 8.380 nan 0.000 0.472 273 A N 0.957 124.042 122.820 0.443 0.000 2.276 273 A HA 0.305 4.622 4.320 -0.004 0.000 0.300 273 A C 0.269 178.045 177.584 0.321 0.000 1.235 273 A CA -0.464 51.830 52.037 0.429 0.000 0.867 273 A CB 0.327 19.545 19.000 0.363 0.000 1.137 273 A HN 0.292 nan 8.150 nan 0.000 0.527 274 R N 2.162 122.789 120.500 0.212 0.000 2.522 274 R HA 0.226 4.564 4.340 -0.004 0.000 0.284 274 R C -0.635 175.723 176.300 0.097 0.000 1.032 274 R CA 0.193 56.370 56.100 0.127 0.000 1.049 274 R CB 0.067 30.424 30.300 0.095 0.000 0.956 274 R HN 0.693 nan 8.270 nan 0.000 0.422 275 I N 5.960 126.557 120.570 0.045 0.000 2.396 275 I HA -0.038 4.130 4.170 -0.004 0.000 0.289 275 I C 0.914 177.045 176.117 0.024 0.000 1.056 275 I CA -0.208 61.105 61.300 0.023 0.000 1.365 275 I CB 1.088 39.052 38.000 -0.061 0.000 1.407 275 I HN 0.656 nan 8.210 nan 0.000 0.509 276 I N 4.397 124.987 120.570 0.033 0.000 2.729 276 I HA 0.279 4.447 4.170 -0.004 0.000 0.256 276 I C 1.162 177.293 176.117 0.023 0.000 1.115 276 I CA 0.657 61.972 61.300 0.025 0.000 1.446 276 I CB -0.918 37.096 38.000 0.024 0.000 1.176 276 I HN 0.639 nan 8.210 nan 0.000 0.446 277 G N -0.182 108.636 108.800 0.030 0.000 2.663 277 G HA2 0.569 4.527 3.960 -0.004 0.000 0.299 277 G HA3 0.569 4.527 3.960 -0.004 0.000 0.299 277 G C -1.457 173.468 174.900 0.041 0.000 1.372 277 G CA -0.256 44.862 45.100 0.031 0.000 0.781 277 G HN 0.036 nan 8.290 nan 0.000 0.491 278 E N -0.316 119.908 120.200 0.040 0.000 2.415 278 E HA 0.384 4.732 4.350 -0.004 0.000 0.302 278 E C -1.176 175.445 176.600 0.034 0.000 0.907 278 E CA -0.686 55.743 56.400 0.049 0.000 0.798 278 E CB 1.498 31.240 29.700 0.069 0.000 1.315 278 E HN 0.348 nan 8.360 nan 0.000 0.396 279 R N 1.697 122.213 120.500 0.027 0.000 2.686 279 R HA 0.478 4.816 4.340 -0.004 0.000 0.283 279 R C -0.980 175.308 176.300 -0.019 0.000 0.978 279 R CA -0.765 55.337 56.100 0.004 0.000 0.897 279 R CB 2.199 32.501 30.300 0.003 0.000 1.192 279 R HN 0.417 nan 8.270 nan 0.000 0.457 280 T N 0.804 115.324 114.554 -0.057 0.000 2.799 280 T HA 0.636 4.984 4.350 -0.004 0.000 0.286 280 T C 0.214 174.745 174.700 -0.282 0.000 0.973 280 T CA -0.482 61.536 62.100 -0.135 0.000 1.035 280 T CB 1.724 70.522 68.868 -0.116 0.000 0.932 280 T HN 0.691 nan 8.240 nan 0.000 0.469 281 G N 1.282 109.862 108.800 -0.367 0.000 2.680 281 G HA2 0.700 4.657 3.960 -0.004 0.000 0.290 281 G HA3 0.700 4.657 3.960 -0.004 0.000 0.290 281 G C -1.674 172.821 174.900 -0.675 0.000 1.355 281 G CA -0.812 43.978 45.100 -0.517 0.000 0.903 281 G HN 0.517 nan 8.290 nan 0.000 0.474 282 F N 0.193 120.091 119.950 -0.088 0.000 2.426 282 F HA 0.560 5.085 4.527 -0.003 0.000 0.348 282 F C 0.776 176.444 175.800 -0.221 0.000 1.124 282 F CA -0.953 56.903 58.000 -0.240 0.000 1.008 282 F CB 1.872 40.620 39.000 -0.420 0.000 1.139 282 F HN 0.067 nan 8.300 nan 0.000 0.452 283 R N 3.674 124.156 120.500 -0.030 0.000 2.298 283 R HA 0.288 4.626 4.340 -0.004 0.000 0.310 283 R C -2.483 173.793 176.300 -0.039 0.000 1.068 283 R CA -1.639 54.449 56.100 -0.019 0.000 0.957 283 R CB 0.542 30.879 30.300 0.062 0.000 1.003 283 R HN 0.230 nan 8.270 nan 0.000 0.454 284 P HA 0.043 nan 4.420 nan 0.000 0.268 284 P C -0.640 176.684 177.300 0.041 0.000 1.541 284 P CA -0.069 63.027 63.100 -0.007 0.000 1.093 284 P CB 0.504 32.251 31.700 0.079 0.000 1.551 285 V N 5.314 125.253 119.914 0.041 0.000 2.461 285 V HA 0.355 4.472 4.120 -0.004 0.000 0.275 285 V C 0.791 176.957 176.094 0.120 0.000 1.047 285 V CA 0.007 62.389 62.300 0.137 0.000 0.955 285 V CB 0.646 32.603 31.823 0.223 0.000 0.988 285 V HN 0.424 nan 8.190 nan 0.000 0.471 286 R N 4.721 125.309 120.500 0.147 0.000 2.698 286 R HA 0.433 4.771 4.340 -0.004 0.000 0.275 286 R C -1.941 174.446 176.300 0.145 0.000 1.001 286 R CA -1.392 54.782 56.100 0.125 0.000 0.896 286 R CB 2.510 32.868 30.300 0.097 0.000 1.218 286 R HN 0.422 nan 8.270 nan 0.000 0.462 287 P HA -0.155 nan 4.420 nan 0.000 0.218 287 P C -0.601 176.776 177.300 0.128 0.000 1.149 287 P CA 1.151 64.330 63.100 0.131 0.000 0.817 287 P CB 0.284 32.038 31.700 0.091 0.000 0.785 288 Q N -1.563 118.287 119.800 0.083 0.000 2.544 288 Q HA 0.509 4.846 4.340 -0.004 0.000 0.291 288 Q C -0.602 175.409 176.000 0.018 0.000 1.068 288 Q CA -1.196 54.650 55.803 0.071 0.000 0.785 288 Q CB 0.972 29.733 28.738 0.039 0.000 1.481 288 Q HN -0.161 nan 8.270 nan 0.000 0.430 289 I N 1.586 122.160 120.570 0.007 0.000 2.668 289 I HA 0.017 4.184 4.170 -0.004 0.000 0.285 289 I C 0.482 176.529 176.117 -0.116 0.000 1.168 289 I CA 0.268 61.493 61.300 -0.124 0.000 1.424 289 I CB 0.155 38.141 38.000 -0.024 0.000 1.377 289 I HN 0.446 nan 8.210 nan 0.000 0.560 290 R N 6.658 126.973 120.500 -0.308 0.000 2.196 290 R HA 0.370 4.707 4.340 -0.004 0.000 0.340 290 R C -1.290 174.853 176.300 -0.262 0.000 1.043 290 R CA -0.658 55.244 56.100 -0.330 0.000 0.883 290 R CB 0.546 30.473 30.300 -0.623 0.000 1.078 290 R HN 0.406 nan 8.270 nan 0.000 0.462 291 L N 5.815 127.005 121.223 -0.055 0.000 2.492 291 L HA 0.384 4.722 4.340 -0.004 0.000 0.258 291 L C -1.311 175.595 176.870 0.060 0.000 1.028 291 L CA -0.165 54.673 54.840 -0.004 0.000 0.900 291 L CB 0.923 42.954 42.059 -0.047 0.000 1.191 291 L HN 0.823 nan 8.230 nan 0.000 0.459 292 E N 3.101 123.342 120.200 0.069 0.000 2.416 292 E HA 0.539 4.887 4.350 -0.004 0.000 0.280 292 E C -1.307 175.349 176.600 0.093 0.000 1.055 292 E CA -1.118 55.329 56.400 0.079 0.000 0.825 292 E CB 1.600 31.341 29.700 0.069 0.000 1.312 292 E HN 0.412 nan 8.360 nan 0.000 0.452 293 R N 0.275 120.807 120.500 0.053 0.000 2.532 293 R HA 0.460 4.798 4.340 -0.004 0.000 0.272 293 R C -0.559 175.761 176.300 0.033 0.000 1.032 293 R CA -0.478 55.629 56.100 0.013 0.000 1.089 293 R CB 1.172 31.464 30.300 -0.013 0.000 1.098 293 R HN 0.703 nan 8.270 nan 0.000 0.526 294 E N 1.410 121.598 120.200 -0.019 0.000 2.388 294 E HA 0.036 4.384 4.350 -0.004 0.000 0.289 294 E C -1.843 174.708 176.600 -0.081 0.000 0.944 294 E CA -0.715 55.679 56.400 -0.011 0.000 0.792 294 E CB 1.508 31.256 29.700 0.080 0.000 1.239 294 E HN 0.568 nan 8.360 nan 0.000 0.412 295 Q N 5.523 125.287 119.800 -0.060 0.000 2.256 295 Q HA 0.501 4.838 4.340 -0.004 0.000 0.254 295 Q C -1.093 174.862 176.000 -0.074 0.000 0.916 295 Q CA -0.590 55.169 55.803 -0.073 0.000 0.932 295 Q CB 1.238 29.945 28.738 -0.052 0.000 1.207 295 Q HN 0.556 nan 8.270 nan 0.000 0.426 303 T N 1.205 115.740 114.554 -0.031 0.000 2.932 303 T HA 0.604 4.951 4.350 -0.004 0.000 0.289 303 T C -0.870 173.790 174.700 -0.066 0.000 1.039 303 T CA -0.626 61.450 62.100 -0.039 0.000 1.024 303 T CB 2.359 71.208 68.868 -0.031 0.000 1.090 303 T HN 0.065 nan 8.240 nan 0.000 0.496 304 E N 1.156 121.314 120.200 -0.070 0.000 2.183 304 E HA 0.586 4.933 4.350 -0.004 0.000 0.271 304 E C -1.156 175.369 176.600 -0.125 0.000 0.919 304 E CA -0.652 55.693 56.400 -0.092 0.000 0.781 304 E CB 2.396 32.052 29.700 -0.073 0.000 1.140 304 E HN 0.335 nan 8.360 nan 0.000 0.402 305 V N 4.161 123.962 119.914 -0.188 0.000 2.525 305 V HA 0.417 4.535 4.120 -0.004 0.000 0.299 305 V C 0.003 175.928 176.094 -0.281 0.000 1.034 305 V CA -0.696 61.424 62.300 -0.300 0.000 0.863 305 V CB 1.601 33.084 31.823 -0.566 0.000 0.999 305 V HN 0.542 nan 8.190 nan 0.000 0.423 306 I N 4.638 125.089 120.570 -0.197 0.000 2.312 306 I HA 0.410 4.577 4.170 -0.004 0.000 0.290 306 I C -0.194 175.847 176.117 -0.128 0.000 1.008 306 I CA -0.484 60.742 61.300 -0.123 0.000 1.226 306 I CB 0.806 38.792 38.000 -0.024 0.000 1.371 306 I HN 0.593 nan 8.210 nan 0.000 0.468 307 H N 5.416 124.512 119.070 0.044 0.000 2.527 307 H HA 0.277 4.831 4.556 -0.004 0.000 0.321 307 H C -0.546 174.795 175.328 0.023 0.000 1.087 307 H CA -0.381 55.730 56.048 0.104 0.000 1.337 307 H CB 1.581 31.384 29.762 0.069 0.000 1.440 307 H HN 0.434 nan 8.280 nan 0.000 0.490 308 N N 3.845 122.697 118.700 0.254 0.000 2.648 308 N HA 0.115 4.853 4.740 -0.004 0.000 0.261 308 N C -1.697 174.029 175.510 0.359 0.000 1.138 308 N CA -0.514 52.646 53.050 0.183 0.000 0.804 308 N CB 0.444 39.025 38.487 0.156 0.000 1.237 308 N HN 0.628 nan 8.380 nan 0.000 0.532 309 Y N -0.990 119.407 120.300 0.163 0.000 2.741 309 Y HA 0.587 5.134 4.550 -0.004 0.000 0.339 309 Y C 0.389 176.263 175.900 -0.043 0.000 1.226 309 Y CA -0.853 57.348 58.100 0.168 0.000 1.072 309 Y CB 0.676 39.249 38.460 0.188 0.000 1.331 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 1.422 110.399 108.800 0.296 0.000 2.325 310 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.248 310 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.248 310 G C -0.746 174.073 174.900 -0.135 0.000 1.108 310 G CA 0.192 45.344 45.100 0.086 0.000 0.881 310 G HN 1.096 nan 8.290 nan 0.000 0.494 311 H N -0.288 118.744 119.070 -0.063 0.000 2.537 311 H HA 0.432 4.987 4.556 -0.003 0.000 0.295 311 H C 2.188 177.128 175.328 -0.647 0.000 1.054 311 H CA 0.939 56.794 56.048 -0.322 0.000 1.156 311 H CB 0.379 30.029 29.762 -0.187 0.000 1.468 311 H HN 1.018 nan 8.280 nan 0.000 0.551 312 G N 1.065 109.726 108.800 -0.231 0.000 2.684 312 G HA2 -0.408 3.549 3.960 -0.004 0.000 0.358 312 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.358 312 G C 1.347 176.135 174.900 -0.187 0.000 1.164 312 G CA 0.755 45.778 45.100 -0.127 0.000 0.935 312 G HN 0.603 nan 8.290 nan 0.000 0.574 313 G N -1.163 107.503 108.800 -0.224 0.000 3.993 313 G HA2 0.566 4.524 3.960 -0.004 0.000 0.294 313 G HA3 0.566 4.524 3.960 -0.004 0.000 0.294 313 G C 0.175 175.019 174.900 -0.093 0.000 1.043 313 G CA 0.956 45.894 45.100 -0.270 0.000 0.839 313 G HN 1.537 nan 8.290 nan 0.000 0.516 314 Y N -4.081 116.210 120.300 -0.015 0.000 2.998 314 Y HA 0.348 4.896 4.550 -0.004 0.000 0.264 314 Y C 1.472 177.371 175.900 -0.002 0.000 1.092 314 Y CA -0.620 57.438 58.100 -0.070 0.000 1.247 314 Y CB -0.120 38.251 38.460 -0.149 0.000 1.283 314 Y HN -0.048 nan 8.280 nan 0.000 0.605 315 G N 1.750 110.477 108.800 -0.121 0.000 2.442 315 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.219 315 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.219 315 G C 1.316 176.252 174.900 0.061 0.000 1.141 315 G CA 1.472 46.546 45.100 -0.043 0.000 0.763 315 G HN 0.470 nan 8.290 nan 0.000 0.554 316 L N 0.263 121.516 121.223 0.050 0.000 2.156 316 L HA -0.037 4.300 4.340 -0.004 0.000 0.208 316 L C 3.103 180.141 176.870 0.280 0.000 1.095 316 L CA 1.262 56.157 54.840 0.093 0.000 0.770 316 L CB -0.382 41.668 42.059 -0.015 0.000 0.914 316 L HN 0.156 nan 8.230 nan 0.000 0.439 317 T N -0.524 114.130 114.554 0.166 0.000 2.897 317 T HA -0.179 4.168 4.350 -0.004 0.000 0.271 317 T C 1.631 176.562 174.700 0.385 0.000 1.084 317 T CA 1.447 63.612 62.100 0.110 0.000 1.123 317 T CB 0.054 68.689 68.868 -0.389 0.000 0.865 317 T HN 0.284 nan 8.240 nan 0.000 0.496 318 I N -0.235 120.568 120.570 0.387 0.000 4.526 318 I HA 0.082 4.250 4.170 -0.004 0.000 0.330 318 I C 2.189 178.485 176.117 0.298 0.000 1.323 318 I CA -0.149 61.392 61.300 0.402 0.000 1.218 318 I CB 0.259 38.563 38.000 0.506 0.000 1.233 318 I HN 0.276 nan 8.210 nan 0.000 0.430 319 H N 0.605 119.799 119.070 0.206 0.000 2.353 319 H HA -0.312 4.241 4.556 -0.004 0.000 0.298 319 H C 1.852 177.299 175.328 0.200 0.000 1.103 319 H CA 2.014 58.142 56.048 0.134 0.000 1.293 319 H CB -1.004 28.861 29.762 0.171 0.000 1.372 319 H HN 0.613 nan 8.280 nan 0.000 0.501 320 W N 2.637 123.351 121.300 -0.978 0.000 2.381 320 W HA -0.090 4.570 4.660 -0.001 0.000 0.301 320 W C 2.610 178.946 176.519 -0.305 0.000 1.205 320 W CA 1.401 58.370 57.345 -0.628 0.000 1.285 320 W CB -0.348 28.753 29.460 -0.598 0.000 1.133 320 W HN 0.390 nan 8.180 nan 0.000 0.521 321 G N 0.517 109.277 108.800 -0.066 0.000 2.529 321 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.219 321 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.219 321 G C 1.449 175.956 174.900 -0.656 0.000 1.177 321 G CA 1.565 46.586 45.100 -0.131 0.000 0.773 321 G HN 0.347 nan 8.290 nan 0.000 0.573 322 C N 0.794 119.719 119.300 -0.625 0.000 2.425 322 C HA 0.224 4.682 4.460 -0.004 0.000 0.277 322 C C 3.537 178.190 174.990 -0.560 0.000 1.280 322 C CA 0.749 59.264 59.018 -0.839 0.000 1.744 322 C CB -0.964 26.616 27.740 -0.267 0.000 1.989 322 C HN 0.589 nan 8.230 nan 0.000 0.491 323 A N 0.301 122.865 122.820 -0.427 0.000 1.898 323 A HA -0.065 4.253 4.320 -0.004 0.000 0.216 323 A C 2.111 179.378 177.584 -0.529 0.000 1.181 323 A CA 1.273 53.067 52.037 -0.405 0.000 0.620 323 A CB -0.576 18.204 19.000 -0.366 0.000 0.819 323 A HN 0.596 nan 8.150 nan 0.000 0.442 324 L N -0.735 120.086 121.223 -0.671 0.000 2.042 324 L HA -0.213 4.125 4.340 -0.004 0.000 0.210 324 L C 2.705 179.399 176.870 -0.295 0.000 1.076 324 L CA 1.876 56.403 54.840 -0.522 0.000 0.749 324 L CB -0.437 41.340 42.059 -0.470 0.000 0.893 324 L HN 0.517 nan 8.230 nan 0.000 0.432 325 E N 0.544 120.531 120.200 -0.355 0.000 2.072 325 E HA -0.148 4.199 4.350 -0.004 0.000 0.190 325 E C 2.084 178.590 176.600 -0.156 0.000 0.982 325 E CA 1.453 57.718 56.400 -0.225 0.000 0.803 325 E CB -0.103 29.352 29.700 -0.407 0.000 0.755 325 E HN 0.317 nan 8.360 nan 0.000 0.453 326 A N 0.999 123.691 122.820 -0.213 0.000 1.933 326 A HA -0.004 4.313 4.320 -0.004 0.000 0.218 326 A C 2.449 180.022 177.584 -0.019 0.000 1.175 326 A CA 2.005 53.980 52.037 -0.103 0.000 0.628 326 A CB -1.034 17.896 19.000 -0.117 0.000 0.814 326 A HN 0.394 nan 8.150 nan 0.000 0.444 327 A N -0.190 122.604 122.820 -0.044 0.000 1.865 327 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 327 A C 2.140 179.836 177.584 0.186 0.000 1.191 327 A CA 2.014 54.110 52.037 0.099 0.000 0.623 327 A CB -0.508 18.497 19.000 0.009 0.000 0.826 327 A HN 0.525 nan 8.150 nan 0.000 0.444 328 K N -0.595 119.851 120.400 0.077 0.000 1.991 328 K HA -0.099 4.219 4.320 -0.004 0.000 0.212 328 K C 1.943 178.590 176.600 0.077 0.000 1.049 328 K CA 1.578 57.923 56.287 0.096 0.000 0.932 328 K CB -0.477 32.054 32.500 0.052 0.000 0.717 328 K HN 0.470 nan 8.250 nan 0.000 0.441 329 L N 0.067 121.318 121.223 0.047 0.000 2.064 329 L HA -0.283 4.054 4.340 -0.004 0.000 0.216 329 L C 2.397 179.268 176.870 0.001 0.000 1.077 329 L CA 1.592 56.444 54.840 0.021 0.000 0.766 329 L CB -0.500 41.574 42.059 0.024 0.000 0.890 329 L HN 0.237 nan 8.230 nan 0.000 0.435 330 F N 0.545 120.433 119.950 -0.103 0.000 2.113 330 F HA -0.121 4.404 4.527 -0.003 0.000 0.297 330 F C 2.295 177.890 175.800 -0.343 0.000 1.103 330 F CA 1.585 59.463 58.000 -0.204 0.000 1.248 330 F CB -0.532 38.347 39.000 -0.202 0.000 0.999 330 F HN -0.011 nan 8.300 nan 0.000 0.475 331 G N 0.054 108.680 108.800 -0.289 0.000 2.450 331 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.220 331 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.220 331 G C 1.784 176.516 174.900 -0.281 0.000 1.130 331 G CA 0.757 45.633 45.100 -0.374 0.000 0.760 331 G HN 0.319 nan 8.290 nan 0.000 0.557 332 R N -0.605 119.784 120.500 -0.184 0.000 2.115 332 R HA 0.127 4.465 4.340 -0.004 0.000 0.230 332 R C 2.459 178.631 176.300 -0.214 0.000 1.111 332 R CA 0.651 56.664 56.100 -0.145 0.000 0.976 332 R CB -0.253 30.000 30.300 -0.079 0.000 0.870 332 R HN 0.378 nan 8.270 nan 0.000 0.445 333 I N 0.576 120.954 120.570 -0.320 0.000 2.394 333 I HA -0.258 3.910 4.170 -0.004 0.000 0.251 333 I C 1.966 177.855 176.117 -0.381 0.000 1.136 333 I CA 1.001 62.100 61.300 -0.334 0.000 1.425 333 I CB -0.006 37.769 38.000 -0.375 0.000 1.079 333 I HN 0.153 nan 8.210 nan 0.000 0.425 334 L N 0.045 120.948 121.223 -0.533 0.000 1.994 334 L HA -0.240 4.098 4.340 -0.004 0.000 0.208 334 L C 2.471 179.196 176.870 -0.242 0.000 1.071 334 L CA 1.771 56.355 54.840 -0.427 0.000 0.745 334 L CB -0.942 40.831 42.059 -0.477 0.000 0.892 334 L HN 0.316 nan 8.230 nan 0.000 0.431 335 E N 0.366 120.447 120.200 -0.197 0.000 2.058 335 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 335 E C 1.964 178.503 176.600 -0.101 0.000 0.997 335 E CA 1.480 57.810 56.400 -0.117 0.000 0.801 335 E CB -0.169 29.479 29.700 -0.085 0.000 0.746 335 E HN 0.550 nan 8.360 nan 0.000 0.450 336 E N 0.702 120.834 120.200 -0.113 0.000 2.267 336 E HA -0.096 4.252 4.350 -0.004 0.000 0.197 336 E C 0.705 177.253 176.600 -0.086 0.000 0.998 336 E CA 0.688 57.034 56.400 -0.090 0.000 0.830 336 E CB 0.102 29.748 29.700 -0.090 0.000 0.751 336 E HN 0.070 nan 8.360 nan 0.000 0.491 337 K N 0.000 120.336 120.400 -0.106 0.000 2.780 337 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 337 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 337 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543