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 3hdj_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLHIDDAXI EDAVTPQAAQ EVLHAAFLDF GRGSAAXQRR VRTEAGGVKL DATA SEQUENCE STLGAVIPGQ GVAGAKVYTT IKGQFQFVIL LFSAADGRPL ATCDAGTLTR DATA SEQUENCE KRTAACTVLA AGALARPRSS VLGLFGAGTQ GAEHAAQLSA RFALEAILVH DATA SEQUENCE DPYASPEILE RIGRRCGVPA RXAAPADIAA QADIVVTATR STTPLFAGQA DATA SEQUENCE LRAGAFVGAI GSSLPHTREL DDEALRRARA VVVEWREQTL SEAGDLVLAA DATA SEQUENCE PDTGLDAKVV ELADVLAGRA AARQADEDIV IYKSVGVGLE DVALAGYAYR DATA SEQUENCE RLAAQRGWPA P 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.542 177.584 -0.069 0.000 1.274 0 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 0 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 3 H N 3.137 122.136 119.070 -0.119 0.000 2.539 3 H HA 0.648 5.219 4.556 0.026 0.000 0.332 3 H C -1.096 174.266 175.328 0.057 0.000 1.031 3 H CA -0.259 55.776 56.048 -0.023 0.000 1.206 3 H CB 1.351 31.110 29.762 -0.004 0.000 1.446 3 H HN 0.433 nan 8.280 nan 0.000 0.496 4 I N 5.454 125.796 120.570 -0.380 0.000 2.304 4 I HA 0.162 4.348 4.170 0.026 0.000 0.291 4 I C -0.229 175.649 176.117 -0.399 0.000 1.018 4 I CA -0.638 60.551 61.300 -0.184 0.000 1.260 4 I CB 0.666 38.668 38.000 0.002 0.000 1.390 4 I HN 0.684 nan 8.210 nan 0.000 0.475 5 D N 3.868 124.174 120.400 -0.158 0.000 2.437 5 D HA 0.146 4.802 4.640 0.026 0.000 0.259 5 D C 0.518 176.816 176.300 -0.004 0.000 1.118 5 D CA -0.608 53.359 54.000 -0.054 0.000 1.017 5 D CB 0.840 41.707 40.800 0.111 0.000 1.120 5 D HN 0.304 nan 8.370 nan 0.000 0.541 6 D N -0.320 120.100 120.400 0.033 0.000 2.123 6 D HA -0.100 4.555 4.640 0.026 0.000 0.196 6 D C 1.028 177.342 176.300 0.024 0.000 0.992 6 D CA 1.373 55.391 54.000 0.029 0.000 0.833 6 D CB -0.361 40.465 40.800 0.043 0.000 0.954 6 D HN 0.580 nan 8.370 nan 0.000 0.455 10 E N 1.774 121.981 120.200 0.010 0.000 2.070 10 E HA -0.242 4.124 4.350 0.026 0.000 0.197 10 E C 1.066 177.670 176.600 0.007 0.000 1.004 10 E CA 2.239 58.645 56.400 0.011 0.000 0.805 10 E CB 0.129 29.835 29.700 0.011 0.000 0.744 10 E HN 0.447 nan 8.360 nan 0.000 0.451 11 D N -0.767 119.631 120.400 -0.003 0.000 2.213 11 D HA 0.007 4.663 4.640 0.026 0.000 0.205 11 D C 1.601 177.890 176.300 -0.019 0.000 0.961 11 D CA 0.959 54.951 54.000 -0.014 0.000 0.853 11 D CB 0.024 40.809 40.800 -0.026 0.000 0.967 11 D HN 0.164 nan 8.370 nan 0.000 0.496 12 A N 0.219 123.025 122.820 -0.022 0.000 2.021 12 A HA 0.132 4.467 4.320 0.026 0.000 0.216 12 A C 0.930 178.546 177.584 0.053 0.000 1.163 12 A CA 0.332 52.346 52.037 -0.039 0.000 0.676 12 A CB 0.463 19.404 19.000 -0.100 0.000 0.818 12 A HN 0.058 nan 8.150 nan 0.000 0.453 13 V N 1.846 121.818 119.914 0.097 0.000 2.376 13 V HA 0.353 4.489 4.120 0.026 0.000 0.287 13 V C 0.212 176.362 176.094 0.092 0.000 1.015 13 V CA -0.293 62.122 62.300 0.191 0.000 0.834 13 V CB 1.057 32.990 31.823 0.182 0.000 1.001 13 V HN 0.473 nan 8.190 nan 0.000 0.428 14 T N 2.865 117.465 114.554 0.077 0.000 2.899 14 T HA 0.381 4.746 4.350 0.026 0.000 0.284 14 T C -1.768 172.925 174.700 -0.012 0.000 1.004 14 T CA -1.804 60.308 62.100 0.020 0.000 1.043 14 T CB 1.751 70.624 68.868 0.009 0.000 1.013 14 T HN 0.348 nan 8.240 nan 0.000 0.518 15 P HA -0.104 nan 4.420 nan 0.000 0.215 15 P C 1.702 178.967 177.300 -0.059 0.000 1.153 15 P CA 1.235 64.312 63.100 -0.039 0.000 0.853 15 P CB 0.061 31.741 31.700 -0.034 0.000 0.788 16 Q N -1.020 118.744 119.800 -0.060 0.000 2.123 16 Q HA -0.064 4.291 4.340 0.026 0.000 0.199 16 Q C 2.233 178.167 176.000 -0.110 0.000 0.966 16 Q CA 1.373 57.129 55.803 -0.078 0.000 0.845 16 Q CB -0.632 28.065 28.738 -0.069 0.000 0.907 16 Q HN 0.163 nan 8.270 nan 0.000 0.439 17 A N 1.277 124.020 122.820 -0.127 0.000 1.902 17 A HA -0.168 4.168 4.320 0.026 0.000 0.217 17 A C 2.308 179.685 177.584 -0.345 0.000 1.181 17 A CA 1.652 53.531 52.037 -0.262 0.000 0.623 17 A CB -0.806 18.033 19.000 -0.267 0.000 0.818 17 A HN 0.400 nan 8.150 nan 0.000 0.443 18 A N -0.642 122.048 122.820 -0.217 0.000 1.908 18 A HA -0.240 4.095 4.320 0.026 0.000 0.218 18 A C 2.119 179.641 177.584 -0.104 0.000 1.181 18 A CA 1.795 53.737 52.037 -0.157 0.000 0.627 18 A CB -0.636 18.323 19.000 -0.069 0.000 0.818 18 A HN 0.658 nan 8.150 nan 0.000 0.445 19 Q N -0.644 119.108 119.800 -0.081 0.000 2.084 19 Q HA -0.177 4.179 4.340 0.026 0.000 0.202 19 Q C 2.031 178.019 176.000 -0.019 0.000 0.978 19 Q CA 1.476 57.258 55.803 -0.035 0.000 0.844 19 Q CB -0.169 28.540 28.738 -0.048 0.000 0.898 19 Q HN 0.617 nan 8.270 nan 0.000 0.426 20 E N 0.086 120.234 120.200 -0.087 0.000 2.077 20 E HA -0.140 4.225 4.350 0.026 0.000 0.193 20 E C 2.190 178.764 176.600 -0.042 0.000 0.989 20 E CA 0.991 57.341 56.400 -0.084 0.000 0.800 20 E CB -0.129 29.491 29.700 -0.133 0.000 0.746 20 E HN 0.188 nan 8.360 nan 0.000 0.452 21 V N 1.463 121.304 119.914 -0.122 0.000 2.358 21 V HA -0.211 3.925 4.120 0.026 0.000 0.246 21 V C 2.490 178.585 176.094 0.001 0.000 1.047 21 V CA 1.248 63.489 62.300 -0.098 0.000 1.035 21 V CB -0.411 31.284 31.823 -0.214 0.000 0.658 21 V HN 0.173 nan 8.190 nan 0.000 0.452 22 L N -0.929 120.315 121.223 0.035 0.000 2.109 22 L HA -0.146 4.209 4.340 0.026 0.000 0.207 22 L C 2.624 179.638 176.870 0.239 0.000 1.086 22 L CA 1.532 56.445 54.840 0.122 0.000 0.760 22 L CB -0.846 41.308 42.059 0.160 0.000 0.910 22 L HN 0.432 nan 8.230 nan 0.000 0.437 23 H N 0.639 119.771 119.070 0.104 0.000 2.319 23 H HA -0.184 4.390 4.556 0.030 0.000 0.299 23 H C 2.111 177.505 175.328 0.111 0.000 1.092 23 H CA 1.884 57.998 56.048 0.110 0.000 1.302 23 H CB 0.288 30.066 29.762 0.027 0.000 1.373 23 H HN 0.323 nan 8.280 nan 0.000 0.497 24 A N 0.948 123.912 122.820 0.240 0.000 1.933 24 A HA -0.065 4.270 4.320 0.026 0.000 0.218 24 A C 2.729 180.361 177.584 0.081 0.000 1.175 24 A CA 1.810 53.940 52.037 0.155 0.000 0.628 24 A CB -0.970 18.088 19.000 0.097 0.000 0.814 24 A HN 0.566 nan 8.150 nan 0.000 0.444 25 A N -1.180 121.661 122.820 0.034 0.000 1.898 25 A HA 0.025 4.361 4.320 0.026 0.000 0.216 25 A C 1.933 179.460 177.584 -0.094 0.000 1.181 25 A CA 1.443 53.441 52.037 -0.065 0.000 0.620 25 A CB -0.739 18.166 19.000 -0.158 0.000 0.819 25 A HN 0.440 nan 8.150 nan 0.000 0.442 26 F N 0.236 120.182 119.950 -0.006 0.000 2.171 26 F HA -0.115 4.432 4.527 0.033 0.000 0.300 26 F C 2.122 177.940 175.800 0.029 0.000 1.090 26 F CA 1.260 59.269 58.000 0.014 0.000 1.293 26 F CB -0.345 38.627 39.000 -0.047 0.000 1.013 26 F HN 0.102 nan 8.300 nan 0.000 0.486 27 L N -0.648 120.655 121.223 0.133 0.000 2.056 27 L HA -0.221 4.135 4.340 0.026 0.000 0.207 27 L C 2.034 178.942 176.870 0.064 0.000 1.078 27 L CA 1.257 56.141 54.840 0.073 0.000 0.749 27 L CB -0.714 41.377 42.059 0.054 0.000 0.901 27 L HN 0.032 nan 8.230 nan 0.000 0.433 28 D N -0.110 120.325 120.400 0.059 0.000 2.123 28 D HA -0.226 4.430 4.640 0.026 0.000 0.196 28 D C 1.870 178.188 176.300 0.030 0.000 0.992 28 D CA 1.160 55.179 54.000 0.032 0.000 0.833 28 D CB -0.215 40.598 40.800 0.021 0.000 0.954 28 D HN 0.162 nan 8.370 nan 0.000 0.455 29 F N 1.193 121.086 119.950 -0.096 0.000 2.126 29 F HA -0.078 4.460 4.527 0.019 0.000 0.299 29 F C 2.245 178.010 175.800 -0.059 0.000 1.096 29 F CA 1.900 59.823 58.000 -0.129 0.000 1.255 29 F CB -0.573 38.298 39.000 -0.215 0.000 0.997 29 F HN -0.015 nan 8.300 nan 0.000 0.479 30 G N -0.148 108.608 108.800 -0.073 0.000 2.432 30 G HA2 -0.223 3.752 3.960 0.026 0.000 0.219 30 G HA3 -0.223 3.752 3.960 0.026 0.000 0.219 30 G C 1.776 176.588 174.900 -0.146 0.000 1.135 30 G CA 0.415 45.442 45.100 -0.121 0.000 0.767 30 G HN 0.336 nan 8.290 nan 0.000 0.550 31 R N -0.172 120.266 120.500 -0.103 0.000 2.299 31 R HA 0.183 4.539 4.340 0.026 0.000 0.197 31 R C 1.763 177.995 176.300 -0.113 0.000 0.971 31 R CA 0.459 56.510 56.100 -0.081 0.000 1.030 31 R CB 0.103 30.380 30.300 -0.038 0.000 0.932 31 R HN 0.369 nan 8.270 nan 0.000 0.477 32 G N 1.011 109.696 108.800 -0.192 0.000 2.153 32 G HA2 -0.309 3.667 3.960 0.026 0.000 0.252 32 G HA3 -0.309 3.667 3.960 0.026 0.000 0.252 32 G C 0.701 175.537 174.900 -0.106 0.000 0.994 32 G CA 0.698 45.684 45.100 -0.189 0.000 0.698 32 G HN 0.471 nan 8.290 nan 0.000 0.521 33 S N -1.627 114.029 115.700 -0.073 0.000 2.556 33 S HA 0.747 5.232 4.470 0.026 0.000 0.216 33 S C 0.898 175.485 174.600 -0.020 0.000 0.970 33 S CA 1.064 59.242 58.200 -0.036 0.000 0.912 33 S CB 0.782 63.969 63.200 -0.021 0.000 0.790 33 S HN 1.912 nan 8.310 nan 0.000 0.504 34 A N 0.396 123.210 122.820 -0.010 0.000 2.469 34 A HA 0.980 5.316 4.320 0.026 0.000 0.299 34 A C -0.393 177.241 177.584 0.083 0.000 1.098 34 A CA -0.451 51.600 52.037 0.022 0.000 0.737 34 A CB 1.464 20.475 19.000 0.019 0.000 1.312 34 A HN 0.930 nan 8.150 nan 0.000 0.414 38 R N 2.234 122.975 120.500 0.402 0.000 2.784 38 R HA 0.256 4.611 4.340 0.026 0.000 0.266 38 R C -0.197 176.192 176.300 0.147 0.000 1.044 38 R CA -0.439 55.827 56.100 0.278 0.000 1.151 38 R CB 0.639 30.957 30.300 0.030 0.000 1.037 38 R HN 0.518 nan 8.270 nan 0.000 0.478 39 R N 1.660 122.230 120.500 0.116 0.000 2.449 39 R HA 0.140 4.495 4.340 0.026 0.000 0.296 39 R C -1.123 175.202 176.300 0.042 0.000 1.047 39 R CA -0.175 55.978 56.100 0.089 0.000 1.018 39 R CB 0.542 30.908 30.300 0.109 0.000 0.962 39 R HN 0.492 nan 8.270 nan 0.000 0.428 40 V N 5.658 125.583 119.914 0.019 0.000 2.604 40 V HA 0.490 4.625 4.120 0.026 0.000 0.305 40 V C -0.312 175.760 176.094 -0.037 0.000 1.043 40 V CA -0.890 61.408 62.300 -0.003 0.000 0.888 40 V CB 1.988 33.811 31.823 0.001 0.000 0.995 40 V HN 0.814 nan 8.190 nan 0.000 0.429 41 R N 1.812 122.293 120.500 -0.032 0.000 2.599 41 R HA 0.814 5.170 4.340 0.026 0.000 0.295 41 R C -0.925 175.354 176.300 -0.036 0.000 0.963 41 R CA -0.558 55.512 56.100 -0.050 0.000 0.883 41 R CB 2.301 32.589 30.300 -0.019 0.000 1.171 41 R HN 0.729 nan 8.270 nan 0.000 0.450 42 T N 1.320 115.847 114.554 -0.046 0.000 2.893 42 T HA 0.378 4.743 4.350 0.026 0.000 0.293 42 T C -1.248 173.436 174.700 -0.027 0.000 1.027 42 T CA -0.818 61.264 62.100 -0.030 0.000 0.988 42 T CB 1.994 70.843 68.868 -0.031 0.000 1.043 42 T HN 0.606 nan 8.240 nan 0.000 0.461 43 E N 0.921 121.112 120.200 -0.016 0.000 2.308 43 E HA 0.683 5.048 4.350 0.026 0.000 0.275 43 E C -1.883 174.711 176.600 -0.010 0.000 0.890 43 E CA -0.873 55.520 56.400 -0.012 0.000 0.754 43 E CB 1.646 31.343 29.700 -0.005 0.000 1.207 43 E HN 0.832 nan 8.360 nan 0.000 0.426 44 A N 1.987 124.800 122.820 -0.011 0.000 2.566 44 A HA 0.642 4.977 4.320 0.026 0.000 0.297 44 A C 0.346 177.924 177.584 -0.010 0.000 1.059 44 A CA -0.087 51.944 52.037 -0.009 0.000 0.691 44 A CB 1.306 20.301 19.000 -0.009 0.000 1.282 44 A HN 1.245 nan 8.150 nan 0.000 0.401 45 G N 0.269 109.063 108.800 -0.009 0.000 2.283 45 G HA2 0.168 4.143 3.960 0.026 0.000 0.280 45 G HA3 0.168 4.143 3.960 0.026 0.000 0.280 45 G C 1.783 176.675 174.900 -0.012 0.000 1.029 45 G CA 1.590 46.684 45.100 -0.010 0.000 0.840 45 G HN 2.945 nan 8.290 nan 0.000 0.505 46 G N -3.228 105.565 108.800 -0.012 0.000 2.162 46 G HA2 -0.028 3.947 3.960 0.026 0.000 0.260 46 G HA3 -0.028 3.947 3.960 0.026 0.000 0.260 46 G C 0.322 175.213 174.900 -0.016 0.000 0.976 46 G CA 0.648 45.739 45.100 -0.015 0.000 0.655 46 G HN 1.683 nan 8.290 nan 0.000 0.533 47 V N 0.709 120.615 119.914 -0.014 0.000 2.384 47 V HA 0.526 4.661 4.120 0.026 0.000 0.287 47 V C 0.358 176.444 176.094 -0.014 0.000 1.020 47 V CA -0.690 61.601 62.300 -0.014 0.000 0.850 47 V CB 1.658 33.472 31.823 -0.015 0.000 0.987 47 V HN 0.308 nan 8.190 nan 0.000 0.436 48 K N 4.036 124.430 120.400 -0.010 0.000 2.138 48 K HA 0.735 5.070 4.320 0.026 0.000 0.263 48 K C -1.132 175.439 176.600 -0.049 0.000 0.965 48 K CA -0.751 55.526 56.287 -0.018 0.000 0.868 48 K CB 2.180 34.687 32.500 0.012 0.000 1.083 48 K HN 0.451 nan 8.250 nan 0.000 0.443 49 L N 1.040 122.212 121.223 -0.085 0.000 2.381 49 L HA 0.430 4.786 4.340 0.026 0.000 0.274 49 L C -1.259 175.476 176.870 -0.225 0.000 0.988 49 L CA 0.069 54.825 54.840 -0.139 0.000 0.824 49 L CB 2.071 44.080 42.059 -0.083 0.000 1.263 49 L HN 0.541 nan 8.230 nan 0.000 0.410 50 S N 1.723 117.152 115.700 -0.452 0.000 2.536 50 S HA 0.888 5.373 4.470 0.026 0.000 0.298 50 S C -0.684 173.696 174.600 -0.366 0.000 1.083 50 S CA -0.520 57.374 58.200 -0.510 0.000 0.995 50 S CB 1.889 64.492 63.200 -0.995 0.000 1.058 50 S HN 0.783 nan 8.310 nan 0.000 0.488 51 T N 0.103 114.570 114.554 -0.145 0.000 2.903 51 T HA 0.859 5.225 4.350 0.026 0.000 0.299 51 T C -0.802 173.931 174.700 0.055 0.000 1.093 51 T CA -0.875 61.215 62.100 -0.017 0.000 1.002 51 T CB 0.939 69.811 68.868 0.006 0.000 1.127 51 T HN 0.787 nan 8.240 nan 0.000 0.488 52 L N -1.360 119.927 121.223 0.106 0.000 2.720 52 L HA 1.010 5.366 4.340 0.026 0.000 0.261 52 L C -0.276 176.650 176.870 0.093 0.000 1.046 52 L CA -1.013 53.894 54.840 0.112 0.000 0.886 52 L CB 1.360 43.505 42.059 0.143 0.000 1.493 52 L HN 1.208 nan 8.230 nan 0.000 0.407 53 G N -0.625 108.214 108.800 0.065 0.000 2.348 53 G HA2 0.841 4.817 3.960 0.026 0.000 0.296 53 G HA3 0.841 4.817 3.960 0.026 0.000 0.296 53 G C -2.037 172.852 174.900 -0.020 0.000 1.258 53 G CA -0.033 45.087 45.100 0.033 0.000 0.868 53 G HN 1.565 nan 8.290 nan 0.000 0.488 54 A N -1.787 121.013 122.820 -0.033 0.000 2.597 54 A HA 0.759 5.095 4.320 0.026 0.000 0.292 54 A C -1.785 175.767 177.584 -0.053 0.000 1.057 54 A CA -0.291 51.700 52.037 -0.077 0.000 0.674 54 A CB 1.467 20.388 19.000 -0.133 0.000 1.278 54 A HN 1.737 nan 8.150 nan 0.000 0.416 55 V N 1.447 121.326 119.914 -0.059 0.000 2.444 55 V HA 0.530 4.666 4.120 0.026 0.000 0.294 55 V C -0.659 175.412 176.094 -0.037 0.000 1.022 55 V CA -0.055 62.220 62.300 -0.043 0.000 0.850 55 V CB 1.241 33.038 31.823 -0.043 0.000 0.992 55 V HN 0.655 nan 8.190 nan 0.000 0.426 56 I N 6.181 126.736 120.570 -0.025 0.000 2.862 56 I HA 0.270 4.456 4.170 0.026 0.000 0.285 56 I C -2.034 174.081 176.117 -0.002 0.000 1.339 56 I CA -1.467 59.821 61.300 -0.020 0.000 1.002 56 I CB 1.748 39.731 38.000 -0.028 0.000 1.618 56 I HN 0.398 nan 8.210 nan 0.000 0.593 57 P HA -0.089 nan 4.420 nan 0.000 0.220 57 P C 1.805 179.113 177.300 0.013 0.000 1.148 57 P CA 0.983 64.085 63.100 0.004 0.000 0.803 57 P CB 0.309 32.009 31.700 -0.001 0.000 0.782 58 G N -0.343 108.464 108.800 0.011 0.000 2.470 58 G HA2 -0.236 3.740 3.960 0.026 0.000 0.220 58 G HA3 -0.236 3.740 3.960 0.026 0.000 0.220 58 G C 1.236 176.154 174.900 0.029 0.000 1.121 58 G CA 0.551 45.662 45.100 0.018 0.000 0.766 58 G HN 0.359 nan 8.290 nan 0.000 0.553 59 Q N -1.048 118.771 119.800 0.031 0.000 2.159 59 Q HA 0.330 4.685 4.340 0.026 0.000 0.217 59 Q C 1.361 177.393 176.000 0.054 0.000 0.818 59 Q CA 0.143 55.976 55.803 0.050 0.000 1.008 59 Q CB 1.033 29.803 28.738 0.053 0.000 1.148 59 Q HN 0.380 nan 8.270 nan 0.000 0.491 60 G N 1.147 109.972 108.800 0.040 0.000 2.153 60 G HA2 -0.270 3.705 3.960 0.026 0.000 0.252 60 G HA3 -0.270 3.705 3.960 0.026 0.000 0.252 60 G C 0.169 175.090 174.900 0.037 0.000 0.994 60 G CA 0.575 45.699 45.100 0.040 0.000 0.698 60 G HN 0.412 nan 8.290 nan 0.000 0.521 61 V N -3.976 115.958 119.914 0.033 0.000 3.078 61 V HA 1.042 5.177 4.120 0.026 0.000 0.311 61 V C -0.020 176.094 176.094 0.033 0.000 1.138 61 V CA -0.465 61.857 62.300 0.035 0.000 1.007 61 V CB 1.865 33.711 31.823 0.038 0.000 1.045 61 V HN 1.922 nan 8.190 nan 0.000 0.432 62 A N 0.695 123.552 122.820 0.062 0.000 2.556 62 A HA 1.103 5.439 4.320 0.026 0.000 0.294 62 A C -0.086 177.580 177.584 0.137 0.000 1.091 62 A CA -0.184 51.879 52.037 0.042 0.000 0.704 62 A CB 1.749 20.732 19.000 -0.029 0.000 1.300 62 A HN 2.521 nan 8.150 nan 0.000 0.406 63 G N -1.438 107.427 108.800 0.107 0.000 2.441 63 G HA2 0.800 4.775 3.960 0.026 0.000 0.294 63 G HA3 0.800 4.775 3.960 0.026 0.000 0.294 63 G C -1.119 173.857 174.900 0.128 0.000 1.393 63 G CA 0.358 45.576 45.100 0.197 0.000 0.796 63 G HN 2.111 nan 8.290 nan 0.000 0.494 64 A N -0.222 122.694 122.820 0.160 0.000 2.515 64 A HA 0.863 5.199 4.320 0.026 0.000 0.298 64 A C -0.799 176.868 177.584 0.139 0.000 1.059 64 A CA -0.621 51.494 52.037 0.130 0.000 0.698 64 A CB 2.117 21.198 19.000 0.135 0.000 1.289 64 A HN 0.857 nan 8.150 nan 0.000 0.404 65 K N 1.337 121.826 120.400 0.149 0.000 2.244 65 K HA 0.692 5.028 4.320 0.026 0.000 0.260 65 K C -1.552 175.205 176.600 0.263 0.000 0.951 65 K CA -0.359 56.054 56.287 0.209 0.000 0.826 65 K CB 1.524 34.149 32.500 0.208 0.000 1.108 65 K HN 0.476 nan 8.250 nan 0.000 0.433 66 V N 5.286 125.369 119.914 0.282 0.000 2.656 66 V HA 0.550 4.685 4.120 0.026 0.000 0.307 66 V C -1.403 174.869 176.094 0.298 0.000 1.051 66 V CA -0.740 61.679 62.300 0.199 0.000 0.893 66 V CB 1.307 33.198 31.823 0.113 0.000 0.999 66 V HN 0.842 nan 8.190 nan 0.000 0.426 67 Y N 0.740 121.071 120.300 0.051 0.000 2.552 67 Y HA 0.769 5.334 4.550 0.025 0.000 0.337 67 Y C -0.201 175.661 175.900 -0.063 0.000 1.094 67 Y CA -1.062 56.998 58.100 -0.067 0.000 1.028 67 Y CB 1.249 39.514 38.460 -0.324 0.000 1.321 67 Y HN 0.620 nan 8.280 nan 0.000 0.456 68 T N -0.353 114.238 114.554 0.062 0.000 2.909 68 T HA 0.686 5.052 4.350 0.026 0.000 0.286 68 T C -0.437 174.350 174.700 0.145 0.000 1.002 68 T CA -0.607 61.514 62.100 0.035 0.000 1.074 68 T CB 1.473 70.348 68.868 0.012 0.000 0.984 68 T HN 0.736 nan 8.240 nan 0.000 0.495 69 T N 2.872 117.494 114.554 0.114 0.000 2.809 69 T HA 0.605 4.971 4.350 0.026 0.000 0.284 69 T C -0.437 174.256 174.700 -0.012 0.000 0.992 69 T CA -0.586 61.571 62.100 0.096 0.000 0.957 69 T CB 0.356 69.352 68.868 0.213 0.000 0.942 69 T HN 0.632 nan 8.240 nan 0.000 0.439 70 I N 2.794 123.319 120.570 -0.075 0.000 2.512 70 I HA 0.354 4.540 4.170 0.026 0.000 0.287 70 I C 0.033 176.089 176.117 -0.102 0.000 1.069 70 I CA -1.107 60.152 61.300 -0.068 0.000 1.056 70 I CB 1.942 39.913 38.000 -0.049 0.000 1.229 70 I HN 0.628 nan 8.210 nan 0.000 0.429 71 K N 4.249 124.599 120.400 -0.084 0.000 3.071 71 K HA -0.239 4.096 4.320 0.026 0.000 0.262 71 K C 0.917 177.432 176.600 -0.141 0.000 0.977 71 K CA 0.686 56.919 56.287 -0.091 0.000 0.721 71 K CB -1.440 31.017 32.500 -0.073 0.000 1.293 71 K HN 1.236 nan 8.250 nan 0.000 0.475 72 G N -0.415 108.273 108.800 -0.186 0.000 2.168 72 G HA2 -0.334 3.642 3.960 0.026 0.000 0.263 72 G HA3 -0.334 3.642 3.960 0.026 0.000 0.263 72 G C -0.100 174.452 174.900 -0.580 0.000 0.977 72 G CA 0.749 45.667 45.100 -0.303 0.000 0.659 72 G HN 0.403 nan 8.290 nan 0.000 0.533 73 Q N -0.607 118.900 119.800 -0.489 0.000 2.274 73 Q HA 0.712 5.067 4.340 0.026 0.000 0.260 73 Q C -0.721 174.979 176.000 -0.501 0.000 0.974 73 Q CA -0.492 55.003 55.803 -0.513 0.000 0.876 73 Q CB 1.538 30.142 28.738 -0.223 0.000 1.297 73 Q HN 0.210 nan 8.270 nan 0.000 0.446 74 F N 0.645 120.538 119.950 -0.095 0.000 2.480 74 F HA 0.388 4.932 4.527 0.027 0.000 0.329 74 F C 0.327 175.923 175.800 -0.339 0.000 1.091 74 F CA -0.722 57.096 58.000 -0.302 0.000 0.972 74 F CB 1.564 40.205 39.000 -0.599 0.000 1.150 74 F HN 0.222 nan 8.300 nan 0.000 0.467 75 Q N 2.851 122.541 119.800 -0.183 0.000 2.292 75 Q HA 0.490 4.846 4.340 0.026 0.000 0.270 75 Q C -1.676 174.242 176.000 -0.136 0.000 1.024 75 Q CA -0.584 55.161 55.803 -0.098 0.000 0.768 75 Q CB 2.564 31.305 28.738 0.005 0.000 1.250 75 Q HN 0.513 nan 8.270 nan 0.000 0.447 76 F N 0.885 120.931 119.950 0.161 0.000 2.492 76 F HA 0.632 5.175 4.527 0.026 0.000 0.327 76 F C -0.031 175.851 175.800 0.136 0.000 1.079 76 F CA -0.986 57.107 58.000 0.155 0.000 0.967 76 F CB 1.655 40.690 39.000 0.057 0.000 1.169 76 F HN 0.125 nan 8.300 nan 0.000 0.472 77 V N 4.027 124.148 119.914 0.345 0.000 2.638 77 V HA 0.437 4.572 4.120 0.026 0.000 0.306 77 V C -0.382 175.841 176.094 0.216 0.000 1.052 77 V CA -0.789 61.656 62.300 0.242 0.000 0.885 77 V CB 2.085 34.010 31.823 0.170 0.000 0.999 77 V HN 0.553 nan 8.190 nan 0.000 0.424 78 I N 5.160 125.828 120.570 0.164 0.000 2.359 78 I HA 0.483 4.668 4.170 0.026 0.000 0.294 78 I C -0.783 175.385 176.117 0.084 0.000 0.987 78 I CA -0.622 60.748 61.300 0.117 0.000 1.225 78 I CB 1.720 39.765 38.000 0.074 0.000 1.366 78 I HN 0.414 nan 8.210 nan 0.000 0.466 79 L N 8.027 129.297 121.223 0.077 0.000 2.356 79 L HA 0.582 4.937 4.340 0.026 0.000 0.277 79 L C -1.314 175.557 176.870 0.002 0.000 0.996 79 L CA -0.174 54.667 54.840 0.001 0.000 0.822 79 L CB 1.291 43.367 42.059 0.028 0.000 1.256 79 L HN 0.442 nan 8.230 nan 0.000 0.413 80 L N 5.398 126.545 121.223 -0.127 0.000 2.317 80 L HA 0.564 4.919 4.340 0.026 0.000 0.281 80 L C -0.991 175.736 176.870 -0.239 0.000 1.024 80 L CA -0.369 54.420 54.840 -0.084 0.000 0.810 80 L CB 1.544 43.521 42.059 -0.137 0.000 1.240 80 L HN 0.541 nan 8.230 nan 0.000 0.427 81 F N 0.008 119.899 119.950 -0.099 0.000 2.561 81 F HA 0.321 4.864 4.527 0.025 0.000 0.321 81 F C 0.587 176.322 175.800 -0.109 0.000 1.065 81 F CA -0.770 57.169 58.000 -0.101 0.000 0.934 81 F CB 2.128 41.092 39.000 -0.059 0.000 1.215 81 F HN 0.303 nan 8.300 nan 0.000 0.471 82 S N 1.026 116.782 115.700 0.092 0.000 2.510 82 S HA 0.370 4.856 4.470 0.026 0.000 0.279 82 S C 0.828 175.466 174.600 0.064 0.000 1.284 82 S CA -0.065 58.159 58.200 0.041 0.000 1.059 82 S CB 0.887 64.099 63.200 0.021 0.000 0.901 82 S HN 0.769 nan 8.310 nan 0.000 0.491 83 A N 4.734 127.578 122.820 0.039 0.000 2.119 83 A HA 0.300 4.635 4.320 0.026 0.000 0.216 83 A C 2.151 179.746 177.584 0.018 0.000 1.152 83 A CA 1.133 53.183 52.037 0.021 0.000 0.708 83 A CB -0.758 18.250 19.000 0.013 0.000 0.805 83 A HN 1.073 nan 8.150 nan 0.000 0.460 84 A N 0.724 123.559 122.820 0.025 0.000 1.898 84 A HA 0.006 4.341 4.320 0.026 0.000 0.214 84 A C 1.515 179.112 177.584 0.021 0.000 1.183 84 A CA 1.762 53.813 52.037 0.023 0.000 0.622 84 A CB -0.158 18.859 19.000 0.027 0.000 0.824 84 A HN 0.578 nan 8.150 nan 0.000 0.444 85 D N -4.517 115.900 120.400 0.028 0.000 2.520 85 D HA 0.310 4.966 4.640 0.026 0.000 0.223 85 D C 0.998 177.321 176.300 0.039 0.000 1.186 85 D CA 0.907 54.924 54.000 0.028 0.000 0.821 85 D CB -0.286 40.530 40.800 0.027 0.000 1.072 85 D HN 0.801 nan 8.370 nan 0.000 0.518 86 G N 1.430 110.262 108.800 0.054 0.000 2.199 86 G HA2 -0.335 3.640 3.960 0.026 0.000 0.254 86 G HA3 -0.335 3.640 3.960 0.026 0.000 0.254 86 G C 0.357 175.375 174.900 0.197 0.000 0.982 86 G CA 0.187 45.333 45.100 0.078 0.000 0.632 86 G HN 0.759 nan 8.290 nan 0.000 0.529 87 R N 0.596 121.179 120.500 0.138 0.000 2.539 87 R HA 0.538 4.894 4.340 0.026 0.000 0.275 87 R C -2.680 173.658 176.300 0.063 0.000 1.077 87 R CA -1.341 54.827 56.100 0.113 0.000 1.097 87 R CB 0.473 30.791 30.300 0.030 0.000 1.018 87 R HN 0.124 nan 8.270 nan 0.000 0.483 88 P HA 0.042 nan 4.420 nan 0.000 0.271 88 P C -0.187 176.904 177.300 -0.349 0.000 1.216 88 P CA -0.162 62.626 63.100 -0.520 0.000 0.776 88 P CB 0.740 32.120 31.700 -0.533 0.000 0.881 89 L N 1.228 122.198 121.223 -0.422 0.000 2.445 89 L HA 0.504 4.859 4.340 0.026 0.000 0.207 89 L C 0.887 177.545 176.870 -0.354 0.000 1.053 89 L CA 0.481 55.062 54.840 -0.432 0.000 0.841 89 L CB 0.006 41.628 42.059 -0.728 0.000 1.074 89 L HN 0.422 nan 8.230 nan 0.000 0.479 90 A N -0.537 122.095 122.820 -0.312 0.000 2.583 90 A HA 0.550 4.886 4.320 0.026 0.000 0.292 90 A C -0.659 176.856 177.584 -0.115 0.000 1.045 90 A CA -0.311 51.626 52.037 -0.166 0.000 0.672 90 A CB 0.741 19.721 19.000 -0.033 0.000 1.283 90 A HN 0.044 nan 8.150 nan 0.000 0.419 91 T N -2.000 112.547 114.554 -0.012 0.000 2.944 91 T HA 0.700 5.066 4.350 0.026 0.000 0.284 91 T C -0.258 174.458 174.700 0.027 0.000 1.010 91 T CA -0.572 61.576 62.100 0.079 0.000 1.025 91 T CB 1.394 70.389 68.868 0.212 0.000 1.079 91 T HN 1.944 nan 8.240 nan 0.000 0.516 92 C N 1.977 121.289 119.300 0.021 0.000 2.701 92 C HA 0.493 4.969 4.460 0.026 0.000 0.336 92 C C -0.818 174.173 174.990 0.001 0.000 1.123 92 C CA -0.693 58.256 59.018 -0.116 0.000 1.326 92 C CB 0.598 28.324 27.740 -0.022 0.000 1.833 92 C HN 1.020 nan 8.230 nan 0.000 0.473 93 D N 2.401 122.766 120.400 -0.059 0.000 2.400 93 D HA 0.337 4.992 4.640 0.026 0.000 0.238 93 D C 0.709 177.027 176.300 0.030 0.000 1.157 93 D CA 0.607 54.657 54.000 0.085 0.000 0.889 93 D CB 1.315 42.170 40.800 0.092 0.000 1.199 93 D HN 0.774 nan 8.370 nan 0.000 0.436 94 A N 1.260 124.095 122.820 0.025 0.000 2.229 94 A HA 0.274 4.609 4.320 0.026 0.000 0.211 94 A C 1.853 179.339 177.584 -0.164 0.000 1.193 94 A CA 0.807 52.765 52.037 -0.132 0.000 0.879 94 A CB -0.005 18.779 19.000 -0.360 0.000 0.911 94 A HN 0.563 nan 8.150 nan 0.000 0.492 95 G N 0.001 108.769 108.800 -0.054 0.000 2.484 95 G HA2 -0.173 3.802 3.960 0.026 0.000 0.215 95 G HA3 -0.173 3.802 3.960 0.026 0.000 0.215 95 G C 1.518 176.399 174.900 -0.032 0.000 1.219 95 G CA 1.849 46.931 45.100 -0.030 0.000 0.791 95 G HN 0.351 nan 8.290 nan 0.000 0.550 96 T N 0.909 115.457 114.554 -0.009 0.000 2.821 96 T HA -0.040 4.325 4.350 0.026 0.000 0.267 96 T C 2.311 177.002 174.700 -0.016 0.000 1.046 96 T CA 0.997 63.095 62.100 -0.003 0.000 1.139 96 T CB -0.204 68.670 68.868 0.009 0.000 0.871 96 T HN 0.177 nan 8.240 nan 0.000 0.454 97 L N 0.720 121.927 121.223 -0.027 0.000 2.012 97 L HA -0.177 4.179 4.340 0.026 0.000 0.210 97 L C 2.500 179.341 176.870 -0.048 0.000 1.073 97 L CA 1.567 56.390 54.840 -0.028 0.000 0.748 97 L CB -0.677 41.362 42.059 -0.034 0.000 0.891 97 L HN 0.218 nan 8.230 nan 0.000 0.431 98 T N -0.694 113.803 114.554 -0.095 0.000 2.821 98 T HA -0.198 4.167 4.350 0.026 0.000 0.267 98 T C 1.931 176.601 174.700 -0.050 0.000 1.046 98 T CA 1.382 63.415 62.100 -0.111 0.000 1.139 98 T CB -0.208 68.527 68.868 -0.221 0.000 0.871 98 T HN 0.336 nan 8.240 nan 0.000 0.454 99 R N 1.136 121.616 120.500 -0.033 0.000 2.073 99 R HA -0.080 4.275 4.340 0.026 0.000 0.234 99 R C 2.290 178.578 176.300 -0.021 0.000 1.134 99 R CA 1.481 57.579 56.100 -0.004 0.000 0.952 99 R CB -0.045 30.260 30.300 0.008 0.000 0.850 99 R HN 0.316 nan 8.270 nan 0.000 0.433 100 K N -0.119 120.268 120.400 -0.022 0.000 2.057 100 K HA -0.144 4.192 4.320 0.026 0.000 0.206 100 K C 2.304 178.884 176.600 -0.034 0.000 1.050 100 K CA 1.020 57.289 56.287 -0.030 0.000 0.935 100 K CB -0.255 32.238 32.500 -0.012 0.000 0.715 100 K HN 0.093 nan 8.250 nan 0.000 0.439 101 R N 1.198 121.688 120.500 -0.016 0.000 2.073 101 R HA -0.110 4.245 4.340 0.026 0.000 0.234 101 R C 1.824 178.141 176.300 0.028 0.000 1.134 101 R CA 1.968 58.072 56.100 0.006 0.000 0.952 101 R CB -0.620 29.683 30.300 0.005 0.000 0.850 101 R HN 0.145 nan 8.270 nan 0.000 0.433 102 T N 1.033 115.604 114.554 0.028 0.000 2.708 102 T HA -0.076 4.289 4.350 0.026 0.000 0.266 102 T C 1.891 176.605 174.700 0.024 0.000 1.037 102 T CA 1.599 63.759 62.100 0.099 0.000 1.146 102 T CB -0.341 68.622 68.868 0.158 0.000 0.865 102 T HN 0.446 nan 8.240 nan 0.000 0.435 103 A N 1.363 124.023 122.820 -0.268 0.000 1.930 103 A HA 0.229 4.564 4.320 0.026 0.000 0.217 103 A C 2.632 180.106 177.584 -0.184 0.000 1.175 103 A CA 1.693 53.370 52.037 -0.599 0.000 0.627 103 A CB -1.030 17.605 19.000 -0.608 0.000 0.815 103 A HN 0.499 nan 8.150 nan 0.000 0.443 104 A N -0.978 121.791 122.820 -0.086 0.000 1.902 104 A HA -0.171 4.165 4.320 0.026 0.000 0.217 104 A C 2.279 179.866 177.584 0.006 0.000 1.181 104 A CA 1.695 53.713 52.037 -0.032 0.000 0.623 104 A CB -1.215 17.773 19.000 -0.019 0.000 0.818 104 A HN 0.591 nan 8.150 nan 0.000 0.443 105 C N -1.138 118.196 119.300 0.057 0.000 2.440 105 C HA -0.045 4.430 4.460 0.026 0.000 0.278 105 C C 3.020 177.997 174.990 -0.023 0.000 1.295 105 C CA 1.445 60.499 59.018 0.059 0.000 1.738 105 C CB -1.413 26.444 27.740 0.195 0.000 1.987 105 C HN 0.649 nan 8.230 nan 0.000 0.492 106 T N 0.859 115.502 114.554 0.147 0.000 2.746 106 T HA -0.137 4.228 4.350 0.026 0.000 0.267 106 T C 1.843 176.587 174.700 0.073 0.000 1.039 106 T CA 1.507 63.749 62.100 0.236 0.000 1.142 106 T CB -0.300 68.904 68.868 0.560 0.000 0.866 106 T HN 0.358 nan 8.240 nan 0.000 0.444 107 V N 1.490 121.431 119.914 0.044 0.000 2.407 107 V HA -0.112 4.023 4.120 0.026 0.000 0.248 107 V C 2.473 178.530 176.094 -0.062 0.000 1.055 107 V CA 1.372 63.680 62.300 0.013 0.000 1.049 107 V CB -0.667 31.156 31.823 -0.001 0.000 0.662 107 V HN 0.440 nan 8.190 nan 0.000 0.455 108 L N -0.127 121.047 121.223 -0.081 0.000 2.017 108 L HA -0.175 4.181 4.340 0.026 0.000 0.208 108 L C 2.716 179.489 176.870 -0.162 0.000 1.073 108 L CA 1.701 56.487 54.840 -0.089 0.000 0.745 108 L CB -0.755 41.264 42.059 -0.066 0.000 0.894 108 L HN 0.375 nan 8.230 nan 0.000 0.432 109 A N -0.175 122.482 122.820 -0.272 0.000 1.873 109 A HA -0.115 4.220 4.320 0.026 0.000 0.215 109 A C 2.507 179.875 177.584 -0.359 0.000 1.186 109 A CA 1.574 53.432 52.037 -0.298 0.000 0.616 109 A CB -0.712 17.943 19.000 -0.576 0.000 0.823 109 A HN 0.391 nan 8.150 nan 0.000 0.442 110 A N -0.397 122.055 122.820 -0.612 0.000 1.933 110 A HA 0.125 4.460 4.320 0.026 0.000 0.218 110 A C 2.411 179.865 177.584 -0.217 0.000 1.175 110 A CA 1.896 53.324 52.037 -1.016 0.000 0.628 110 A CB -1.429 17.159 19.000 -0.686 0.000 0.814 110 A HN 0.760 nan 8.150 nan 0.000 0.444 111 G N -0.502 108.254 108.800 -0.073 0.000 2.469 111 G HA2 -0.045 3.930 3.960 0.026 0.000 0.219 111 G HA3 -0.045 3.930 3.960 0.026 0.000 0.219 111 G C 1.641 176.504 174.900 -0.061 0.000 1.150 111 G CA 1.495 46.543 45.100 -0.086 0.000 0.763 111 G HN 0.840 nan 8.290 nan 0.000 0.561 112 A N -0.458 122.314 122.820 -0.079 0.000 2.021 112 A HA 0.431 4.767 4.320 0.026 0.000 0.216 112 A C 2.167 179.743 177.584 -0.013 0.000 1.163 112 A CA 0.956 52.971 52.037 -0.038 0.000 0.676 112 A CB -0.014 18.966 19.000 -0.033 0.000 0.818 112 A HN 0.353 nan 8.150 nan 0.000 0.453 113 L N -1.959 119.236 121.223 -0.046 0.000 2.803 113 L HA 0.374 4.730 4.340 0.026 0.000 0.246 113 L C 1.197 178.104 176.870 0.062 0.000 1.100 113 L CA 0.207 55.080 54.840 0.054 0.000 0.919 113 L CB 0.068 42.259 42.059 0.219 0.000 1.285 113 L HN 0.236 nan 8.230 nan 0.000 0.522 114 A N 0.766 123.510 122.820 -0.127 0.000 2.313 114 A HA 0.422 4.757 4.320 0.026 0.000 0.261 114 A C 0.146 177.742 177.584 0.020 0.000 1.090 114 A CA -0.314 51.673 52.037 -0.083 0.000 0.807 114 A CB 0.208 18.981 19.000 -0.378 0.000 1.055 114 A HN 0.182 nan 8.150 nan 0.000 0.492 115 R N 1.120 121.626 120.500 0.010 0.000 2.522 115 R HA 0.082 4.437 4.340 0.026 0.000 0.284 115 R C -1.793 174.575 176.300 0.112 0.000 1.032 115 R CA -1.029 55.097 56.100 0.044 0.000 1.049 115 R CB 0.110 30.423 30.300 0.021 0.000 0.956 115 R HN 0.472 nan 8.270 nan 0.000 0.422 116 P HA -0.154 nan 4.420 nan 0.000 0.216 116 P C 0.373 177.796 177.300 0.205 0.000 1.150 116 P CA 1.422 64.633 63.100 0.185 0.000 0.843 116 P CB 0.231 31.979 31.700 0.080 0.000 0.787 117 R N -0.900 119.671 120.500 0.119 0.000 2.391 117 R HA 0.211 4.566 4.340 0.026 0.000 0.249 117 R C 0.199 176.543 176.300 0.073 0.000 0.957 117 R CA -0.141 56.017 56.100 0.097 0.000 1.093 117 R CB -0.234 30.097 30.300 0.053 0.000 1.156 117 R HN 0.094 nan 8.270 nan 0.000 0.526 118 S N 0.564 116.289 115.700 0.042 0.000 2.593 118 S HA -0.073 4.412 4.470 0.026 0.000 0.300 118 S C 1.144 175.725 174.600 -0.032 0.000 1.267 118 S CA 0.405 58.553 58.200 -0.087 0.000 1.065 118 S CB 0.740 63.707 63.200 -0.387 0.000 0.807 118 S HN 0.498 nan 8.310 nan 0.000 0.499 119 S N 0.917 116.595 115.700 -0.036 0.000 2.679 119 S HA 0.224 4.709 4.470 0.026 0.000 0.258 119 S C -0.046 174.543 174.600 -0.018 0.000 1.068 119 S CA -0.387 57.811 58.200 -0.003 0.000 1.115 119 S CB 0.316 63.522 63.200 0.009 0.000 1.078 119 S HN 0.376 nan 8.310 nan 0.000 0.603 120 V N 3.246 123.134 119.914 -0.042 0.000 2.378 120 V HA 0.618 4.754 4.120 0.026 0.000 0.288 120 V C -0.868 175.193 176.094 -0.054 0.000 1.016 120 V CA -0.726 61.550 62.300 -0.040 0.000 0.840 120 V CB 1.342 33.142 31.823 -0.038 0.000 0.994 120 V HN 0.483 nan 8.190 nan 0.000 0.431 121 L N 4.942 126.142 121.223 -0.038 0.000 2.282 121 L HA 0.903 5.258 4.340 0.026 0.000 0.288 121 L C 0.466 177.318 176.870 -0.030 0.000 1.033 121 L CA 0.272 55.096 54.840 -0.028 0.000 0.807 121 L CB 1.291 43.350 42.059 -0.000 0.000 1.209 121 L HN 0.686 nan 8.230 nan 0.000 0.423 122 G N 4.912 113.696 108.800 -0.027 0.000 2.379 122 G HA2 0.587 4.562 3.960 0.026 0.000 0.327 122 G HA3 0.587 4.562 3.960 0.026 0.000 0.327 122 G C -1.691 173.190 174.900 -0.031 0.000 1.145 122 G CA -0.422 44.637 45.100 -0.068 0.000 0.905 122 G HN 0.504 nan 8.290 nan 0.000 0.466 123 L N 1.671 122.821 121.223 -0.121 0.000 2.376 123 L HA 0.567 4.923 4.340 0.026 0.000 0.275 123 L C -1.251 175.530 176.870 -0.148 0.000 0.987 123 L CA -0.931 53.888 54.840 -0.035 0.000 0.828 123 L CB 1.522 43.573 42.059 -0.014 0.000 1.249 123 L HN 0.451 nan 8.230 nan 0.000 0.409 124 F N 3.416 123.419 119.950 0.087 0.000 2.334 124 F HA 0.666 5.208 4.527 0.025 0.000 0.367 124 F C 0.933 176.788 175.800 0.091 0.000 1.115 124 F CA -0.440 57.642 58.000 0.137 0.000 1.116 124 F CB 1.401 40.507 39.000 0.176 0.000 1.230 124 F HN 0.599 nan 8.300 nan 0.000 0.484 125 G N 2.088 110.992 108.800 0.173 0.000 3.434 125 G HA2 0.262 4.237 3.960 0.026 0.000 0.686 125 G HA3 0.262 4.237 3.960 0.026 0.000 0.686 125 G C -0.382 174.566 174.900 0.081 0.000 1.099 125 G CA -0.496 44.677 45.100 0.122 0.000 0.931 125 G HN 1.097 nan 8.290 nan 0.000 0.520 126 A N 1.775 124.633 122.820 0.063 0.000 2.643 126 A HA 0.804 5.139 4.320 0.026 0.000 0.295 126 A C 1.374 178.993 177.584 0.058 0.000 1.065 126 A CA 1.118 53.187 52.037 0.054 0.000 0.986 126 A CB -0.054 18.965 19.000 0.031 0.000 1.212 126 A HN 2.155 nan 8.150 nan 0.000 0.516 127 G N -0.276 108.561 108.800 0.062 0.000 2.489 127 G HA2 0.303 4.279 3.960 0.026 0.000 0.271 127 G HA3 0.303 4.279 3.960 0.026 0.000 0.271 127 G C 1.315 176.253 174.900 0.062 0.000 1.427 127 G CA 0.684 45.815 45.100 0.052 0.000 1.057 127 G HN 0.598 nan 8.290 nan 0.000 0.532 128 T N -2.066 112.522 114.554 0.057 0.000 2.759 128 T HA -0.181 4.185 4.350 0.026 0.000 0.269 128 T C 2.009 176.762 174.700 0.088 0.000 1.042 128 T CA 1.924 64.061 62.100 0.062 0.000 1.140 128 T CB -0.265 68.633 68.868 0.050 0.000 0.864 128 T HN 0.449 nan 8.240 nan 0.000 0.455 129 Q N 1.001 120.867 119.800 0.109 0.000 2.046 129 Q HA 0.034 4.389 4.340 0.026 0.000 0.200 129 Q C 2.814 178.970 176.000 0.260 0.000 0.975 129 Q CA 1.644 57.553 55.803 0.176 0.000 0.836 129 Q CB -0.982 27.857 28.738 0.168 0.000 0.896 129 Q HN 0.695 nan 8.270 nan 0.000 0.428 130 G N 1.372 110.273 108.800 0.169 0.000 2.446 130 G HA2 -0.256 3.719 3.960 0.026 0.000 0.217 130 G HA3 -0.256 3.719 3.960 0.026 0.000 0.217 130 G C 1.608 176.604 174.900 0.160 0.000 1.168 130 G CA 1.406 46.596 45.100 0.150 0.000 0.771 130 G HN 0.445 nan 8.290 nan 0.000 0.551 131 A N 0.620 123.510 122.820 0.116 0.000 1.933 131 A HA -0.034 4.302 4.320 0.026 0.000 0.218 131 A C 2.174 179.816 177.584 0.095 0.000 1.175 131 A CA 2.261 54.352 52.037 0.091 0.000 0.628 131 A CB -0.403 18.636 19.000 0.065 0.000 0.814 131 A HN 0.440 nan 8.150 nan 0.000 0.444 132 E N -0.414 119.847 120.200 0.101 0.000 2.047 132 E HA -0.198 4.168 4.350 0.026 0.000 0.191 132 E C 1.696 178.319 176.600 0.037 0.000 0.987 132 E CA 1.779 58.208 56.400 0.050 0.000 0.799 132 E CB -0.418 29.292 29.700 0.017 0.000 0.752 132 E HN 0.750 nan 8.360 nan 0.000 0.449 133 H N -0.424 118.689 119.070 0.073 0.000 2.319 133 H HA -0.083 4.487 4.556 0.024 0.000 0.297 133 H C 1.859 177.236 175.328 0.083 0.000 1.097 133 H CA 1.902 58.004 56.048 0.090 0.000 1.285 133 H CB -0.352 29.477 29.762 0.111 0.000 1.368 133 H HN 0.324 nan 8.280 nan 0.000 0.495 134 A N 0.735 123.670 122.820 0.191 0.000 1.902 134 A HA -0.158 4.178 4.320 0.026 0.000 0.217 134 A C 2.551 180.189 177.584 0.090 0.000 1.181 134 A CA 1.758 53.869 52.037 0.123 0.000 0.623 134 A CB -1.169 17.885 19.000 0.089 0.000 0.818 134 A HN 0.492 nan 8.150 nan 0.000 0.443 135 A N -0.723 122.139 122.820 0.069 0.000 1.858 135 A HA -0.220 4.116 4.320 0.026 0.000 0.216 135 A C 2.160 179.767 177.584 0.038 0.000 1.190 135 A CA 1.673 53.736 52.037 0.044 0.000 0.617 135 A CB -0.657 18.360 19.000 0.029 0.000 0.827 135 A HN 0.644 nan 8.150 nan 0.000 0.443 136 Q N -0.616 119.200 119.800 0.028 0.000 2.079 136 Q HA -0.074 4.282 4.340 0.026 0.000 0.200 136 Q C 2.126 178.159 176.000 0.055 0.000 0.974 136 Q CA 1.347 57.159 55.803 0.013 0.000 0.840 136 Q CB -0.298 28.424 28.738 -0.028 0.000 0.898 136 Q HN 0.665 nan 8.270 nan 0.000 0.430 137 L N 0.135 121.427 121.223 0.115 0.000 2.141 137 L HA -0.130 4.226 4.340 0.026 0.000 0.209 137 L C 2.382 179.380 176.870 0.214 0.000 1.094 137 L CA 0.703 55.673 54.840 0.216 0.000 0.763 137 L CB -0.191 42.007 42.059 0.233 0.000 0.908 137 L HN 0.088 nan 8.230 nan 0.000 0.437 138 S N -0.152 115.625 115.700 0.129 0.000 2.419 138 S HA -0.118 4.368 4.470 0.026 0.000 0.233 138 S C 2.090 176.728 174.600 0.064 0.000 1.016 138 S CA 1.068 59.329 58.200 0.101 0.000 0.974 138 S CB -0.159 63.081 63.200 0.066 0.000 0.786 138 S HN 0.499 nan 8.310 nan 0.000 0.492 139 A N 1.120 123.960 122.820 0.033 0.000 2.067 139 A HA 0.081 4.416 4.320 0.026 0.000 0.217 139 A C 2.040 179.585 177.584 -0.065 0.000 1.156 139 A CA 1.148 53.177 52.037 -0.013 0.000 0.683 139 A CB -0.230 18.756 19.000 -0.022 0.000 0.808 139 A HN 0.322 nan 8.150 nan 0.000 0.455 140 R N -1.692 118.755 120.500 -0.088 0.000 2.175 140 R HA 0.293 4.649 4.340 0.026 0.000 0.202 140 R C -0.707 175.265 176.300 -0.545 0.000 1.018 140 R CA 0.465 56.374 56.100 -0.319 0.000 1.029 140 R CB -0.180 29.900 30.300 -0.366 0.000 0.959 140 R HN 0.320 nan 8.270 nan 0.000 0.480 141 F N -0.461 119.469 119.950 -0.033 0.000 2.538 141 F HA 0.589 5.128 4.527 0.020 0.000 0.325 141 F C 0.132 175.921 175.800 -0.019 0.000 1.066 141 F CA -1.304 56.679 58.000 -0.030 0.000 0.946 141 F CB 1.812 40.794 39.000 -0.029 0.000 1.199 141 F HN -0.085 nan 8.300 nan 0.000 0.473 142 A N 4.046 126.969 122.820 0.171 0.000 2.990 142 A HA 0.453 4.788 4.320 0.026 0.000 0.282 142 A C -0.303 177.339 177.584 0.096 0.000 1.688 142 A CA -0.249 51.844 52.037 0.095 0.000 1.391 142 A CB -1.213 17.823 19.000 0.060 0.000 1.112 142 A HN 0.680 nan 8.150 nan 0.000 0.588 143 L N 0.776 122.057 121.223 0.096 0.000 2.397 143 L HA 0.225 4.581 4.340 0.026 0.000 0.271 143 L C 1.010 177.903 176.870 0.037 0.000 1.148 143 L CA -0.060 54.818 54.840 0.064 0.000 0.825 143 L CB 0.945 43.043 42.059 0.064 0.000 1.117 143 L HN 0.701 nan 8.230 nan 0.000 0.456 144 E N 1.425 121.639 120.200 0.022 0.000 2.465 144 E HA 0.322 4.687 4.350 0.026 0.000 0.209 144 E C -0.235 176.369 176.600 0.006 0.000 0.951 144 E CA -0.103 56.305 56.400 0.014 0.000 0.997 144 E CB 1.222 30.928 29.700 0.010 0.000 1.025 144 E HN 0.685 nan 8.360 nan 0.000 0.500 145 A N 1.054 123.876 122.820 0.003 0.000 2.594 145 A HA 0.653 4.988 4.320 0.026 0.000 0.295 145 A C -1.520 176.060 177.584 -0.006 0.000 1.071 145 A CA -0.622 51.412 52.037 -0.004 0.000 0.685 145 A CB 1.149 20.142 19.000 -0.011 0.000 1.285 145 A HN 0.078 nan 8.150 nan 0.000 0.405 146 I N 1.791 122.357 120.570 -0.008 0.000 2.418 146 I HA 0.373 4.559 4.170 0.026 0.000 0.287 146 I C -1.280 174.820 176.117 -0.029 0.000 1.008 146 I CA -0.721 60.572 61.300 -0.012 0.000 1.104 146 I CB 1.722 39.724 38.000 0.003 0.000 1.264 146 I HN 0.377 nan 8.210 nan 0.000 0.438 147 L N 7.573 128.765 121.223 -0.052 0.000 2.307 147 L HA 0.569 4.924 4.340 0.026 0.000 0.284 147 L C -0.197 176.605 176.870 -0.113 0.000 1.023 147 L CA -0.673 54.121 54.840 -0.078 0.000 0.810 147 L CB 1.668 43.670 42.059 -0.096 0.000 1.231 147 L HN 0.218 nan 8.230 nan 0.000 0.423 148 V N 2.544 122.397 119.914 -0.102 0.000 2.604 148 V HA 0.396 4.531 4.120 0.026 0.000 0.305 148 V C -1.045 174.982 176.094 -0.111 0.000 1.043 148 V CA -0.756 61.477 62.300 -0.112 0.000 0.888 148 V CB 1.831 33.620 31.823 -0.058 0.000 0.995 148 V HN 0.773 nan 8.190 nan 0.000 0.429 149 H N 3.291 122.182 119.070 -0.298 0.000 2.708 149 H HA 0.706 5.277 4.556 0.025 0.000 0.320 149 H C -1.376 173.918 175.328 -0.057 0.000 0.991 149 H CA -0.272 55.648 56.048 -0.213 0.000 1.243 149 H CB 1.030 30.581 29.762 -0.351 0.000 1.446 149 H HN 0.674 nan 8.280 nan 0.000 0.502 150 D N 6.213 126.350 120.400 -0.437 0.000 2.484 150 D HA 0.089 4.744 4.640 0.026 0.000 0.206 150 D C -2.158 173.998 176.300 -0.239 0.000 1.322 150 D CA -1.406 52.444 54.000 -0.251 0.000 0.913 150 D CB 1.919 42.693 40.800 -0.043 0.000 1.559 150 D HN 0.362 nan 8.370 nan 0.000 0.565 151 P HA -0.085 nan 4.420 nan 0.000 0.225 151 P C 0.704 177.790 177.300 -0.357 0.000 1.148 151 P CA 0.842 63.758 63.100 -0.306 0.000 0.779 151 P CB 0.103 31.590 31.700 -0.355 0.000 0.780 152 Y N -0.333 119.931 120.300 -0.061 0.000 2.457 152 Y HA 0.409 4.974 4.550 0.025 0.000 0.263 152 Y C 1.575 177.458 175.900 -0.028 0.000 1.164 152 Y CA -0.495 57.586 58.100 -0.032 0.000 1.274 152 Y CB -0.351 38.099 38.460 -0.016 0.000 1.097 152 Y HN -0.103 nan 8.280 nan 0.000 0.523 153 A N 0.918 123.775 122.820 0.061 0.000 2.425 153 A HA 0.480 4.815 4.320 0.026 0.000 0.249 153 A C 0.458 178.051 177.584 0.014 0.000 1.084 153 A CA 0.032 52.089 52.037 0.032 0.000 0.781 153 A CB 0.019 19.018 19.000 -0.001 0.000 1.019 153 A HN 0.286 nan 8.150 nan 0.000 0.490 154 S N 1.518 117.230 115.700 0.020 0.000 2.638 154 S HA 0.673 5.159 4.470 0.026 0.000 0.302 154 S C -2.396 172.208 174.600 0.007 0.000 1.096 154 S CA -1.373 56.834 58.200 0.012 0.000 0.953 154 S CB 1.577 64.790 63.200 0.022 0.000 1.107 154 S HN 0.330 nan 8.310 nan 0.000 0.503 155 P HA -0.099 nan 4.420 nan 0.000 0.217 155 P C 1.292 178.596 177.300 0.007 0.000 1.148 155 P CA 1.025 64.126 63.100 0.003 0.000 0.828 155 P CB 0.117 31.818 31.700 0.001 0.000 0.783 156 E N -0.581 119.625 120.200 0.010 0.000 2.106 156 E HA -0.119 4.247 4.350 0.026 0.000 0.192 156 E C 1.968 178.577 176.600 0.015 0.000 0.984 156 E CA 0.879 57.287 56.400 0.012 0.000 0.806 156 E CB -0.391 29.317 29.700 0.014 0.000 0.750 156 E HN 0.240 nan 8.360 nan 0.000 0.458 157 I N 0.868 121.449 120.570 0.018 0.000 2.252 157 I HA -0.291 3.894 4.170 0.026 0.000 0.245 157 I C 2.414 178.541 176.117 0.017 0.000 1.102 157 I CA 0.758 62.071 61.300 0.021 0.000 1.385 157 I CB -0.140 37.877 38.000 0.029 0.000 1.064 157 I HN 0.103 nan 8.210 nan 0.000 0.414 158 L N 0.577 121.808 121.223 0.012 0.000 2.046 158 L HA -0.221 4.135 4.340 0.026 0.000 0.208 158 L C 2.680 179.555 176.870 0.009 0.000 1.077 158 L CA 1.767 56.612 54.840 0.008 0.000 0.747 158 L CB -0.799 41.261 42.059 0.002 0.000 0.896 158 L HN 0.405 nan 8.230 nan 0.000 0.432 159 E N 0.394 120.600 120.200 0.009 0.000 2.106 159 E HA -0.270 4.095 4.350 0.026 0.000 0.192 159 E C 2.301 178.908 176.600 0.012 0.000 0.984 159 E CA 0.804 57.210 56.400 0.009 0.000 0.806 159 E CB -0.302 29.402 29.700 0.008 0.000 0.750 159 E HN 0.377 nan 8.360 nan 0.000 0.458 160 R N 0.900 121.408 120.500 0.014 0.000 2.073 160 R HA -0.097 4.258 4.340 0.026 0.000 0.234 160 R C 2.381 178.692 176.300 0.018 0.000 1.134 160 R CA 1.654 57.764 56.100 0.016 0.000 0.952 160 R CB -0.232 30.079 30.300 0.018 0.000 0.850 160 R HN 0.278 nan 8.270 nan 0.000 0.433 161 I N 0.019 120.601 120.570 0.020 0.000 2.202 161 I HA -0.159 4.027 4.170 0.026 0.000 0.242 161 I C 2.504 178.634 176.117 0.022 0.000 1.091 161 I CA 1.348 62.663 61.300 0.024 0.000 1.368 161 I CB -0.652 37.364 38.000 0.027 0.000 1.058 161 I HN 0.398 nan 8.210 nan 0.000 0.410 162 G N 0.658 109.469 108.800 0.017 0.000 2.476 162 G HA2 -0.270 3.706 3.960 0.026 0.000 0.218 162 G HA3 -0.270 3.706 3.960 0.026 0.000 0.218 162 G C 1.824 176.732 174.900 0.014 0.000 1.164 162 G CA 0.681 45.789 45.100 0.014 0.000 0.768 162 G HN 0.273 nan 8.290 nan 0.000 0.560 163 R N -0.321 120.187 120.500 0.013 0.000 2.081 163 R HA 0.005 4.360 4.340 0.026 0.000 0.235 163 R C 2.704 179.012 176.300 0.013 0.000 1.131 163 R CA 1.311 57.418 56.100 0.011 0.000 0.960 163 R CB -0.280 30.026 30.300 0.010 0.000 0.856 163 R HN 0.317 nan 8.270 nan 0.000 0.436 164 R N 0.069 120.578 120.500 0.016 0.000 2.091 164 R HA -0.162 4.193 4.340 0.026 0.000 0.238 164 R C 1.914 178.225 176.300 0.018 0.000 1.136 164 R CA 1.980 58.090 56.100 0.017 0.000 0.959 164 R CB -0.244 30.068 30.300 0.020 0.000 0.856 164 R HN 0.286 nan 8.270 nan 0.000 0.437 165 C N -0.798 118.516 119.300 0.022 0.000 2.485 165 C HA 0.280 4.755 4.460 0.026 0.000 0.277 165 C C 1.485 176.488 174.990 0.021 0.000 1.376 165 C CA 0.467 59.501 59.018 0.026 0.000 1.759 165 C CB -0.385 27.375 27.740 0.033 0.000 1.970 165 C HN 0.832 nan 8.230 nan 0.000 0.509 166 G N 0.566 109.376 108.800 0.017 0.000 2.182 166 G HA2 -0.171 3.804 3.960 0.026 0.000 0.248 166 G HA3 -0.171 3.804 3.960 0.026 0.000 0.248 166 G C -0.233 174.677 174.900 0.016 0.000 1.042 166 G CA 0.392 45.501 45.100 0.014 0.000 0.775 166 G HN 0.495 nan 8.290 nan 0.000 0.501 167 V N 0.874 120.799 119.914 0.017 0.000 2.733 167 V HA 0.560 4.696 4.120 0.026 0.000 0.306 167 V C -2.052 174.050 176.094 0.012 0.000 1.084 167 V CA -1.649 60.662 62.300 0.017 0.000 0.905 167 V CB 2.593 34.430 31.823 0.024 0.000 1.010 167 V HN 0.173 nan 8.190 nan 0.000 0.424 168 P HA 0.342 nan 4.420 nan 0.000 0.271 168 P C -0.687 176.615 177.300 0.002 0.000 1.220 168 P CA 0.162 63.264 63.100 0.005 0.000 0.768 168 P CB 1.108 32.809 31.700 0.002 0.000 0.848 169 A N 4.537 127.358 122.820 0.001 0.000 2.324 169 A HA 0.805 5.140 4.320 0.026 0.000 0.330 169 A C 0.308 177.887 177.584 -0.008 0.000 1.165 169 A CA -0.610 51.426 52.037 -0.003 0.000 0.813 169 A CB 1.167 20.168 19.000 0.002 0.000 1.197 169 A HN 0.724 nan 8.150 nan 0.000 0.484 173 A N 1.911 124.722 122.820 -0.015 0.000 2.386 173 A HA 0.659 4.994 4.320 0.026 0.000 0.248 173 A C -1.447 176.082 177.584 -0.091 0.000 1.082 173 A CA -0.973 51.043 52.037 -0.035 0.000 0.789 173 A CB -0.350 18.643 19.000 -0.012 0.000 1.025 173 A HN 0.514 nan 8.150 nan 0.000 0.490 174 P HA -0.236 nan 4.420 nan 0.000 0.216 174 P C 1.631 179.010 177.300 0.131 0.000 1.157 174 P CA 2.641 65.780 63.100 0.066 0.000 0.880 174 P CB 0.120 31.858 31.700 0.064 0.000 0.791 175 A N -0.548 122.307 122.820 0.058 0.000 1.972 175 A HA -0.203 4.132 4.320 0.026 0.000 0.219 175 A C 1.918 179.502 177.584 0.001 0.000 1.169 175 A CA 1.931 53.994 52.037 0.043 0.000 0.635 175 A CB -1.185 17.834 19.000 0.032 0.000 0.810 175 A HN 0.119 nan 8.150 nan 0.000 0.446 176 D N -0.076 120.314 120.400 -0.016 0.000 2.162 176 D HA -0.027 4.629 4.640 0.026 0.000 0.203 176 D C 1.910 178.175 176.300 -0.058 0.000 0.967 176 D CA 0.784 54.764 54.000 -0.033 0.000 0.840 176 D CB -0.246 40.535 40.800 -0.032 0.000 0.972 176 D HN 0.513 nan 8.370 nan 0.000 0.482 177 I N 1.419 121.942 120.570 -0.078 0.000 2.179 177 I HA -0.246 3.939 4.170 0.026 0.000 0.242 177 I C 2.525 178.571 176.117 -0.118 0.000 1.088 177 I CA 1.034 62.263 61.300 -0.118 0.000 1.357 177 I CB -0.306 37.547 38.000 -0.246 0.000 1.051 177 I HN -0.084 nan 8.210 nan 0.000 0.409 178 A N 0.746 123.476 122.820 -0.149 0.000 1.933 178 A HA -0.136 4.200 4.320 0.026 0.000 0.218 178 A C 2.484 179.967 177.584 -0.168 0.000 1.175 178 A CA 1.913 53.761 52.037 -0.314 0.000 0.628 178 A CB -0.679 18.056 19.000 -0.441 0.000 0.814 178 A HN 0.461 nan 8.150 nan 0.000 0.444 179 A N -1.314 121.450 122.820 -0.094 0.000 1.970 179 A HA -0.033 4.302 4.320 0.026 0.000 0.216 179 A C 2.028 179.581 177.584 -0.052 0.000 1.170 179 A CA 1.432 53.435 52.037 -0.057 0.000 0.645 179 A CB -0.244 18.737 19.000 -0.033 0.000 0.816 179 A HN 0.613 nan 8.150 nan 0.000 0.447 180 Q N -0.842 118.924 119.800 -0.058 0.000 2.391 180 Q HA 0.372 4.728 4.340 0.026 0.000 0.211 180 Q C 0.686 176.655 176.000 -0.050 0.000 0.908 180 Q CA 0.320 56.094 55.803 -0.047 0.000 0.920 180 Q CB 0.219 28.931 28.738 -0.044 0.000 1.056 180 Q HN 0.553 nan 8.270 nan 0.000 0.523 181 A N 0.995 123.776 122.820 -0.065 0.000 2.366 181 A HA 0.100 4.436 4.320 0.026 0.000 0.272 181 A C 0.039 177.593 177.584 -0.050 0.000 1.135 181 A CA -0.423 51.579 52.037 -0.059 0.000 0.804 181 A CB 0.402 19.364 19.000 -0.063 0.000 1.064 181 A HN 0.107 nan 8.150 nan 0.000 0.499 182 D N 1.217 121.586 120.400 -0.052 0.000 2.234 182 D HA 0.058 4.713 4.640 0.026 0.000 0.205 182 D C 0.136 176.414 176.300 -0.038 0.000 0.962 182 D CA 1.489 55.457 54.000 -0.053 0.000 0.855 182 D CB 0.227 40.975 40.800 -0.088 0.000 0.951 182 D HN 0.555 nan 8.370 nan 0.000 0.500 183 I N 1.054 121.598 120.570 -0.043 0.000 2.499 183 I HA 0.193 4.378 4.170 0.026 0.000 0.288 183 I C -0.920 175.234 176.117 0.063 0.000 1.048 183 I CA -0.718 60.607 61.300 0.042 0.000 1.062 183 I CB 2.976 40.929 38.000 -0.078 0.000 1.238 183 I HN -0.400 nan 8.210 nan 0.000 0.426 184 V N 6.868 126.847 119.914 0.108 0.000 2.487 184 V HA 0.477 4.612 4.120 0.026 0.000 0.298 184 V C -0.265 175.917 176.094 0.148 0.000 1.028 184 V CA -0.697 61.668 62.300 0.108 0.000 0.860 184 V CB 2.196 34.054 31.823 0.058 0.000 0.991 184 V HN 0.396 nan 8.190 nan 0.000 0.427 185 V N 3.921 123.929 119.914 0.158 0.000 2.448 185 V HA 0.624 4.759 4.120 0.026 0.000 0.295 185 V C 0.173 176.358 176.094 0.152 0.000 1.025 185 V CA -0.428 61.928 62.300 0.094 0.000 0.859 185 V CB 2.270 34.079 31.823 -0.023 0.000 0.988 185 V HN 1.010 nan 8.190 nan 0.000 0.431 186 T N 1.424 116.038 114.554 0.100 0.000 2.786 186 T HA 0.782 5.148 4.350 0.026 0.000 0.283 186 T C -0.274 174.454 174.700 0.047 0.000 0.992 186 T CA -0.368 61.815 62.100 0.138 0.000 0.954 186 T CB 1.622 70.524 68.868 0.058 0.000 0.934 186 T HN 0.997 nan 8.240 nan 0.000 0.440 187 A N 3.268 126.138 122.820 0.084 0.000 3.317 187 A HA 0.686 5.022 4.320 0.026 0.000 0.307 187 A C 0.360 177.996 177.584 0.087 0.000 1.003 187 A CA -0.578 51.489 52.037 0.050 0.000 0.882 187 A CB -0.003 19.011 19.000 0.024 0.000 1.136 187 A HN 1.252 nan 8.150 nan 0.000 0.488 188 T N -2.641 111.961 114.554 0.079 0.000 2.883 188 T HA 0.554 4.919 4.350 0.026 0.000 0.296 188 T C 0.095 174.836 174.700 0.068 0.000 1.117 188 T CA -0.718 61.435 62.100 0.088 0.000 1.006 188 T CB 1.475 70.411 68.868 0.112 0.000 1.191 188 T HN 0.265 nan 8.240 nan 0.000 0.508 189 R N 0.853 121.395 120.500 0.071 0.000 2.568 189 R HA 0.301 4.657 4.340 0.026 0.000 0.288 189 R C 0.700 177.031 176.300 0.053 0.000 1.077 189 R CA -0.256 55.883 56.100 0.065 0.000 1.102 189 R CB 0.051 30.390 30.300 0.066 0.000 1.278 189 R HN 0.646 nan 8.270 nan 0.000 0.560 190 S N 0.351 116.077 115.700 0.043 0.000 2.563 190 S HA -0.025 4.461 4.470 0.026 0.000 0.284 190 S C 1.378 175.985 174.600 0.012 0.000 1.331 190 S CA 0.209 58.424 58.200 0.025 0.000 1.047 190 S CB 0.791 63.991 63.200 0.000 0.000 0.859 190 S HN 0.484 nan 8.310 nan 0.000 0.514 191 T N -0.228 114.334 114.554 0.013 0.000 3.040 191 T HA 0.288 4.653 4.350 0.026 0.000 0.266 191 T C 0.439 175.131 174.700 -0.012 0.000 1.005 191 T CA 0.216 62.326 62.100 0.016 0.000 0.906 191 T CB -0.187 68.709 68.868 0.047 0.000 1.082 191 T HN 0.704 nan 8.240 nan 0.000 0.531 192 T N -0.347 114.186 114.554 -0.035 0.000 2.901 192 T HA 0.694 5.059 4.350 0.026 0.000 0.293 192 T C -3.414 171.215 174.700 -0.119 0.000 1.084 192 T CA -2.293 59.769 62.100 -0.063 0.000 1.008 192 T CB 1.799 70.642 68.868 -0.042 0.000 1.170 192 T HN -0.180 nan 8.240 nan 0.000 0.509 193 P HA 0.249 nan 4.420 nan 0.000 0.268 193 P C 0.738 177.850 177.300 -0.315 0.000 1.204 193 P CA -0.386 62.543 63.100 -0.285 0.000 0.768 193 P CB 0.487 32.014 31.700 -0.288 0.000 0.842 194 L N 2.070 122.997 121.223 -0.493 0.000 2.313 194 L HA 0.064 4.420 4.340 0.026 0.000 0.214 194 L C 0.675 177.384 176.870 -0.268 0.000 1.119 194 L CA 1.038 55.625 54.840 -0.421 0.000 0.809 194 L CB -0.525 41.146 42.059 -0.647 0.000 0.933 194 L HN 0.438 nan 8.230 nan 0.000 0.449 195 F N -3.322 116.480 119.950 -0.247 0.000 2.741 195 F HA 0.712 5.253 4.527 0.023 0.000 0.311 195 F C -0.474 175.263 175.800 -0.104 0.000 1.149 195 F CA -1.848 56.066 58.000 -0.143 0.000 0.930 195 F CB 0.459 39.386 39.000 -0.122 0.000 1.312 195 F HN -0.327 nan 8.300 nan 0.000 0.450 196 A N 0.968 123.877 122.820 0.148 0.000 2.450 196 A HA 0.503 4.838 4.320 0.026 0.000 0.255 196 A C 1.312 179.005 177.584 0.181 0.000 1.096 196 A CA 0.130 52.212 52.037 0.074 0.000 0.778 196 A CB 0.039 19.077 19.000 0.063 0.000 1.031 196 A HN 1.514 nan 8.150 nan 0.000 0.494 197 G N 0.740 109.579 108.800 0.064 0.000 2.469 197 G HA2 -0.276 3.699 3.960 0.026 0.000 0.220 197 G HA3 -0.276 3.699 3.960 0.026 0.000 0.220 197 G C 1.317 176.280 174.900 0.105 0.000 1.136 197 G CA 1.308 46.468 45.100 0.101 0.000 0.759 197 G HN 0.712 nan 8.290 nan 0.000 0.562 198 Q N 0.499 120.340 119.800 0.067 0.000 2.197 198 Q HA 0.005 4.361 4.340 0.026 0.000 0.207 198 Q C 2.634 178.667 176.000 0.054 0.000 0.984 198 Q CA 1.645 57.478 55.803 0.049 0.000 0.869 198 Q CB -0.559 28.199 28.738 0.033 0.000 0.906 198 Q HN 0.465 nan 8.270 nan 0.000 0.426 199 A N -0.857 122.013 122.820 0.083 0.000 2.119 199 A HA 0.090 4.426 4.320 0.026 0.000 0.216 199 A C 0.578 178.166 177.584 0.006 0.000 1.152 199 A CA -0.105 51.962 52.037 0.050 0.000 0.708 199 A CB -0.269 18.773 19.000 0.070 0.000 0.805 199 A HN 0.320 nan 8.150 nan 0.000 0.460 200 L N 1.002 122.240 121.223 0.025 0.000 2.540 200 L HA 0.022 4.377 4.340 0.026 0.000 0.276 200 L C 1.135 177.993 176.870 -0.020 0.000 1.212 200 L CA -0.250 54.574 54.840 -0.027 0.000 0.893 200 L CB 0.219 42.296 42.059 0.031 0.000 1.138 200 L HN 0.386 nan 8.230 nan 0.000 0.491 201 R N 2.715 123.190 120.500 -0.041 0.000 2.640 201 R HA 0.181 4.536 4.340 0.026 0.000 0.270 201 R C -0.084 176.213 176.300 -0.005 0.000 1.024 201 R CA -0.297 55.789 56.100 -0.024 0.000 1.085 201 R CB 0.606 30.886 30.300 -0.032 0.000 0.963 201 R HN 0.742 nan 8.270 nan 0.000 0.426 202 A N 2.485 125.306 122.820 0.001 0.000 2.520 202 A HA 0.339 4.675 4.320 0.026 0.000 0.245 202 A C 1.255 178.847 177.584 0.013 0.000 1.072 202 A CA 0.727 52.770 52.037 0.009 0.000 0.761 202 A CB -0.029 18.976 19.000 0.009 0.000 1.004 202 A HN 1.044 nan 8.150 nan 0.000 0.499 203 G N 0.766 109.579 108.800 0.023 0.000 2.195 203 G HA2 0.136 4.112 3.960 0.026 0.000 0.246 203 G HA3 0.136 4.112 3.960 0.026 0.000 0.246 203 G C 0.664 175.593 174.900 0.048 0.000 0.984 203 G CA 0.443 45.563 45.100 0.033 0.000 0.633 203 G HN 2.236 nan 8.290 nan 0.000 0.525 204 A N -0.018 122.825 122.820 0.039 0.000 2.483 204 A HA 0.578 4.913 4.320 0.026 0.000 0.238 204 A C -0.169 177.483 177.584 0.113 0.000 1.070 204 A CA 0.499 52.567 52.037 0.051 0.000 0.770 204 A CB 0.277 19.283 19.000 0.010 0.000 1.008 204 A HN 1.463 nan 8.150 nan 0.000 0.497 205 F N 3.115 123.052 119.950 -0.022 0.000 2.427 205 F HA 0.559 5.095 4.527 0.015 0.000 0.346 205 F C -0.533 175.286 175.800 0.031 0.000 1.120 205 F CA -0.593 57.412 58.000 0.008 0.000 1.033 205 F CB 1.458 40.448 39.000 -0.017 0.000 1.126 205 F HN 0.310 nan 8.300 nan 0.000 0.462 206 V N 5.434 125.042 119.914 -0.509 0.000 2.417 206 V HA 0.570 4.706 4.120 0.026 0.000 0.291 206 V C 0.293 176.057 176.094 -0.549 0.000 1.024 206 V CA -0.679 61.426 62.300 -0.326 0.000 0.861 206 V CB 1.335 33.098 31.823 -0.101 0.000 0.985 206 V HN 0.977 nan 8.190 nan 0.000 0.436 207 G N 3.378 112.057 108.800 -0.202 0.000 2.547 207 G HA2 0.576 4.551 3.960 0.026 0.000 0.327 207 G HA3 0.576 4.551 3.960 0.026 0.000 0.327 207 G C 0.024 174.906 174.900 -0.029 0.000 1.118 207 G CA -0.212 44.900 45.100 0.020 0.000 1.022 207 G HN 1.030 nan 8.290 nan 0.000 0.464 208 A N 3.768 126.510 122.820 -0.130 0.000 2.506 208 A HA 0.536 4.871 4.320 0.026 0.000 0.320 208 A C 0.981 178.478 177.584 -0.144 0.000 1.424 208 A CA -0.512 51.451 52.037 -0.124 0.000 1.044 208 A CB 0.095 19.007 19.000 -0.147 0.000 1.140 208 A HN 0.543 nan 8.150 nan 0.000 0.538 209 I N 2.089 122.609 120.570 -0.083 0.000 2.556 209 I HA 0.122 4.308 4.170 0.026 0.000 0.251 209 I C 1.935 178.033 176.117 -0.031 0.000 1.105 209 I CA 1.571 62.840 61.300 -0.052 0.000 1.436 209 I CB -2.211 35.777 38.000 -0.021 0.000 1.139 209 I HN 0.779 nan 8.210 nan 0.000 0.438 210 G N 1.275 110.065 108.800 -0.016 0.000 2.614 210 G HA2 -0.313 3.662 3.960 0.026 0.000 0.303 210 G HA3 -0.313 3.662 3.960 0.026 0.000 0.303 210 G C 0.202 175.122 174.900 0.033 0.000 1.270 210 G CA 0.584 45.685 45.100 0.001 0.000 0.988 210 G HN 0.658 nan 8.290 nan 0.000 0.551 211 S N -2.041 113.683 115.700 0.042 0.000 2.564 211 S HA 0.667 5.152 4.470 0.026 0.000 0.274 211 S C 0.950 175.602 174.600 0.085 0.000 1.124 211 S CA 0.714 58.965 58.200 0.086 0.000 0.869 211 S CB 1.674 64.944 63.200 0.115 0.000 1.105 211 S HN 1.233 nan 8.310 nan 0.000 0.472 212 S N 1.833 117.601 115.700 0.113 0.000 2.489 212 S HA 0.198 4.683 4.470 0.026 0.000 0.228 212 S C 0.672 175.387 174.600 0.192 0.000 0.995 212 S CA 0.169 58.435 58.200 0.111 0.000 0.934 212 S CB -0.496 62.714 63.200 0.016 0.000 0.771 212 S HN 0.577 nan 8.310 nan 0.000 0.522 213 L N 2.434 123.805 121.223 0.246 0.000 2.461 213 L HA 0.212 4.567 4.340 0.026 0.000 0.272 213 L C -2.290 174.679 176.870 0.166 0.000 1.197 213 L CA -2.018 52.963 54.840 0.234 0.000 0.836 213 L CB -0.279 41.897 42.059 0.194 0.000 1.105 213 L HN -0.070 nan 8.230 nan 0.000 0.477 214 P HA 0.005 nan 4.420 nan 0.000 0.265 214 P C -0.436 177.034 177.300 0.282 0.000 1.187 214 P CA 0.397 63.624 63.100 0.212 0.000 0.766 214 P CB 0.281 32.128 31.700 0.245 0.000 0.820 215 H N -2.376 116.704 119.070 0.017 0.000 3.642 215 H HA -0.146 4.426 4.556 0.026 0.000 0.185 215 H C 0.161 175.489 175.328 -0.001 0.000 0.992 215 H CA 1.535 57.586 56.048 0.004 0.000 1.216 215 H CB -2.560 27.204 29.762 0.003 0.000 1.055 215 H HN 0.513 nan 8.280 nan 0.000 0.351 216 T N -0.212 114.400 114.554 0.096 0.000 2.869 216 T HA 0.629 4.994 4.350 0.026 0.000 0.295 216 T C 0.402 175.102 174.700 -0.001 0.000 0.987 216 T CA -0.284 61.846 62.100 0.050 0.000 1.109 216 T CB 2.243 71.147 68.868 0.060 0.000 0.932 216 T HN 0.686 nan 8.240 nan 0.000 0.518 217 R N 1.020 121.503 120.500 -0.027 0.000 2.664 217 R HA 0.446 4.802 4.340 0.026 0.000 0.266 217 R C -0.773 175.466 176.300 -0.101 0.000 1.046 217 R CA -0.911 55.147 56.100 -0.069 0.000 0.885 217 R CB 1.012 31.263 30.300 -0.082 0.000 1.254 217 R HN 0.589 nan 8.270 nan 0.000 0.465 218 E N 1.300 121.412 120.200 -0.148 0.000 2.474 218 E HA 0.282 4.647 4.350 0.026 0.000 0.215 218 E C -0.160 176.224 176.600 -0.360 0.000 0.867 218 E CA -0.056 56.212 56.400 -0.220 0.000 1.135 218 E CB 0.826 30.416 29.700 -0.184 0.000 1.147 218 E HN 0.369 nan 8.360 nan 0.000 0.534 219 L N 2.480 123.520 121.223 -0.304 0.000 2.334 219 L HA 0.324 4.680 4.340 0.026 0.000 0.273 219 L C -0.300 176.407 176.870 -0.271 0.000 1.013 219 L CA -1.180 53.440 54.840 -0.366 0.000 0.816 219 L CB 1.143 43.050 42.059 -0.253 0.000 1.278 219 L HN 0.023 nan 8.230 nan 0.000 0.431 220 D N -0.619 119.613 120.400 -0.280 0.000 2.387 220 D HA 0.074 4.729 4.640 0.026 0.000 0.251 220 D C 0.326 176.551 176.300 -0.124 0.000 1.141 220 D CA -0.567 53.326 54.000 -0.178 0.000 0.987 220 D CB 0.801 41.504 40.800 -0.162 0.000 1.116 220 D HN 0.356 nan 8.370 nan 0.000 0.491 221 D N -0.463 119.883 120.400 -0.090 0.000 2.158 221 D HA -0.194 4.461 4.640 0.026 0.000 0.197 221 D C 1.517 177.786 176.300 -0.052 0.000 0.995 221 D CA 1.311 55.272 54.000 -0.065 0.000 0.846 221 D CB -0.013 40.756 40.800 -0.052 0.000 0.941 221 D HN 0.632 nan 8.370 nan 0.000 0.456 222 E N 1.008 121.179 120.200 -0.049 0.000 2.077 222 E HA -0.119 4.247 4.350 0.026 0.000 0.193 222 E C 1.900 178.489 176.600 -0.018 0.000 0.989 222 E CA 1.503 57.886 56.400 -0.028 0.000 0.800 222 E CB -0.345 29.343 29.700 -0.020 0.000 0.746 222 E HN 0.164 nan 8.360 nan 0.000 0.452 223 A N 0.444 123.247 122.820 -0.029 0.000 1.902 223 A HA -0.126 4.210 4.320 0.026 0.000 0.217 223 A C 2.330 179.904 177.584 -0.016 0.000 1.181 223 A CA 1.487 53.522 52.037 -0.005 0.000 0.623 223 A CB -0.682 18.307 19.000 -0.019 0.000 0.818 223 A HN 0.352 nan 8.150 nan 0.000 0.443 224 L N -1.578 119.623 121.223 -0.038 0.000 2.109 224 L HA -0.101 4.255 4.340 0.026 0.000 0.207 224 L C 2.763 179.620 176.870 -0.021 0.000 1.086 224 L CA 1.518 56.337 54.840 -0.035 0.000 0.760 224 L CB -0.428 41.602 42.059 -0.047 0.000 0.910 224 L HN 0.423 nan 8.230 nan 0.000 0.437 225 R N 0.154 120.642 120.500 -0.020 0.000 2.081 225 R HA -0.114 4.241 4.340 0.026 0.000 0.235 225 R C 2.493 178.791 176.300 -0.003 0.000 1.131 225 R CA 1.224 57.317 56.100 -0.012 0.000 0.960 225 R CB -0.028 30.264 30.300 -0.013 0.000 0.856 225 R HN 0.162 nan 8.270 nan 0.000 0.436 226 R N 0.290 120.790 120.500 0.001 0.000 2.115 226 R HA 0.067 4.422 4.340 0.026 0.000 0.230 226 R C 0.443 176.750 176.300 0.011 0.000 1.111 226 R CA 0.695 56.800 56.100 0.009 0.000 0.976 226 R CB -0.243 30.067 30.300 0.016 0.000 0.870 226 R HN 0.186 nan 8.270 nan 0.000 0.445 227 A N 1.209 124.034 122.820 0.007 0.000 2.540 227 A HA -0.028 4.307 4.320 0.026 0.000 0.239 227 A C 1.237 178.830 177.584 0.015 0.000 1.061 227 A CA 0.015 52.059 52.037 0.010 0.000 0.758 227 A CB 0.355 19.355 19.000 -0.000 0.000 0.991 227 A HN 0.288 nan 8.150 nan 0.000 0.502 228 R N 1.700 122.214 120.500 0.024 0.000 2.075 228 R HA 0.153 4.509 4.340 0.026 0.000 0.232 228 R C 0.521 176.838 176.300 0.029 0.000 1.126 228 R CA 1.887 58.003 56.100 0.027 0.000 0.963 228 R CB -0.078 30.243 30.300 0.036 0.000 0.858 228 R HN 1.023 nan 8.270 nan 0.000 0.435 229 A N -0.772 122.068 122.820 0.034 0.000 2.572 229 A HA 0.594 4.930 4.320 0.026 0.000 0.295 229 A C -1.656 175.949 177.584 0.034 0.000 1.072 229 A CA -0.759 51.301 52.037 0.038 0.000 0.691 229 A CB 2.202 21.235 19.000 0.054 0.000 1.291 229 A HN -0.004 nan 8.150 nan 0.000 0.404 230 V N 1.894 121.828 119.914 0.033 0.000 2.376 230 V HA 0.419 4.555 4.120 0.026 0.000 0.287 230 V C -0.431 175.699 176.094 0.059 0.000 1.015 230 V CA -0.517 61.798 62.300 0.025 0.000 0.834 230 V CB 1.358 33.181 31.823 0.000 0.000 1.001 230 V HN 0.688 nan 8.190 nan 0.000 0.428 231 V N 6.382 126.359 119.914 0.104 0.000 2.439 231 V HA 0.601 4.736 4.120 0.026 0.000 0.282 231 V C 0.101 176.312 176.094 0.196 0.000 1.039 231 V CA -0.315 62.086 62.300 0.168 0.000 0.913 231 V CB 1.699 33.662 31.823 0.232 0.000 0.983 231 V HN 0.742 nan 8.190 nan 0.000 0.460 232 V N 1.791 121.803 119.914 0.164 0.000 3.074 232 V HA 0.594 4.729 4.120 0.026 0.000 0.314 232 V C 0.607 176.825 176.094 0.207 0.000 1.117 232 V CA -0.601 61.788 62.300 0.149 0.000 1.014 232 V CB 1.993 33.876 31.823 0.100 0.000 1.057 232 V HN 0.704 nan 8.190 nan 0.000 0.438 233 E N 0.749 121.090 120.200 0.236 0.000 2.152 233 E HA 0.049 4.415 4.350 0.026 0.000 0.192 233 E C -0.342 176.530 176.600 0.454 0.000 0.983 233 E CA 1.646 58.232 56.400 0.311 0.000 0.818 233 E CB 0.264 30.183 29.700 0.366 0.000 0.758 233 E HN 0.693 nan 8.360 nan 0.000 0.467 234 W N 1.280 122.675 121.300 0.159 0.000 3.268 234 W HA 0.181 4.851 4.660 0.016 0.000 0.330 234 W C 0.592 177.194 176.519 0.139 0.000 1.074 234 W CA -1.723 55.733 57.345 0.184 0.000 1.263 234 W CB 0.408 29.924 29.460 0.093 0.000 1.250 234 W HN -0.143 nan 8.180 nan 0.000 0.425 235 R N 2.371 123.071 120.500 0.332 0.000 2.196 235 R HA -0.296 4.059 4.340 0.026 0.000 0.244 235 R C 0.930 177.119 176.300 -0.186 0.000 1.121 235 R CA 2.109 58.255 56.100 0.076 0.000 0.930 235 R CB -0.721 29.657 30.300 0.130 0.000 0.890 235 R HN 0.572 nan 8.270 nan 0.000 0.435 236 E N 0.765 120.647 120.200 -0.530 0.000 2.028 236 E HA -0.311 4.054 4.350 0.026 0.000 0.217 236 E C 2.157 178.383 176.600 -0.624 0.000 1.039 236 E CA 2.286 58.234 56.400 -0.753 0.000 0.882 236 E CB -0.353 28.457 29.700 -1.483 0.000 0.794 236 E HN 0.602 nan 8.360 nan 0.000 0.488 237 Q N -0.143 119.167 119.800 -0.817 0.000 2.016 237 Q HA -0.118 4.238 4.340 0.026 0.000 0.200 237 Q C 2.094 177.999 176.000 -0.159 0.000 0.978 237 Q CA 2.187 57.763 55.803 -0.379 0.000 0.833 237 Q CB -0.070 28.552 28.738 -0.194 0.000 0.895 237 Q HN 0.194 nan 8.270 nan 0.000 0.427 238 T N 1.137 115.643 114.554 -0.080 0.000 2.881 238 T HA -0.111 4.255 4.350 0.026 0.000 0.270 238 T C 1.480 176.149 174.700 -0.052 0.000 1.068 238 T CA 0.790 62.875 62.100 -0.026 0.000 1.131 238 T CB -0.044 68.841 68.868 0.028 0.000 0.871 238 T HN 0.145 nan 8.240 nan 0.000 0.479 239 L N 0.799 121.976 121.223 -0.077 0.000 2.395 239 L HA 0.130 4.486 4.340 0.026 0.000 0.218 239 L C 2.441 179.266 176.870 -0.075 0.000 1.130 239 L CA 0.980 55.778 54.840 -0.069 0.000 0.826 239 L CB -0.421 41.598 42.059 -0.066 0.000 0.941 239 L HN 0.170 nan 8.230 nan 0.000 0.451 240 S N -1.250 114.396 115.700 -0.090 0.000 2.339 240 S HA -0.079 4.406 4.470 0.026 0.000 0.213 240 S C 1.750 176.317 174.600 -0.056 0.000 1.033 240 S CA 0.472 58.627 58.200 -0.075 0.000 0.950 240 S CB -0.157 62.990 63.200 -0.089 0.000 0.893 240 S HN 0.353 nan 8.310 nan 0.000 0.492 241 E N 1.920 122.090 120.200 -0.049 0.000 2.026 241 E HA -0.103 4.262 4.350 0.026 0.000 0.206 241 E C 0.753 177.340 176.600 -0.021 0.000 1.028 241 E CA 1.014 57.401 56.400 -0.023 0.000 0.845 241 E CB -0.295 29.400 29.700 -0.008 0.000 0.772 241 E HN 0.490 nan 8.360 nan 0.000 0.462 242 A N -0.046 122.755 122.820 -0.031 0.000 2.540 242 A HA 0.210 4.546 4.320 0.026 0.000 0.239 242 A C 1.214 178.768 177.584 -0.050 0.000 1.061 242 A CA 0.528 52.542 52.037 -0.039 0.000 0.758 242 A CB 0.397 19.365 19.000 -0.053 0.000 0.991 242 A HN 0.499 nan 8.150 nan 0.000 0.502 243 G N 0.757 109.527 108.800 -0.050 0.000 2.421 243 G HA2 -0.251 3.725 3.960 0.026 0.000 0.216 243 G HA3 -0.251 3.725 3.960 0.026 0.000 0.216 243 G C 1.245 176.097 174.900 -0.080 0.000 1.171 243 G CA 1.208 46.266 45.100 -0.071 0.000 0.775 243 G HN 0.875 nan 8.290 nan 0.000 0.543 244 D N 0.295 120.647 120.400 -0.079 0.000 2.097 244 D HA -0.084 4.571 4.640 0.026 0.000 0.197 244 D C 2.497 178.751 176.300 -0.077 0.000 0.984 244 D CA 0.722 54.671 54.000 -0.086 0.000 0.826 244 D CB -0.039 40.701 40.800 -0.100 0.000 0.973 244 D HN 0.164 nan 8.370 nan 0.000 0.460 245 L N 0.606 121.787 121.223 -0.070 0.000 2.093 245 L HA -0.085 4.271 4.340 0.026 0.000 0.208 245 L C 2.611 179.447 176.870 -0.057 0.000 1.085 245 L CA 0.706 55.510 54.840 -0.060 0.000 0.755 245 L CB -0.820 41.207 42.059 -0.055 0.000 0.904 245 L HN -0.011 nan 8.230 nan 0.000 0.435 246 V N -0.674 119.203 119.914 -0.061 0.000 2.515 246 V HA -0.211 3.924 4.120 0.026 0.000 0.250 246 V C 2.196 178.253 176.094 -0.062 0.000 1.058 246 V CA 1.491 63.755 62.300 -0.060 0.000 1.064 246 V CB -0.012 31.773 31.823 -0.063 0.000 0.675 246 V HN 0.369 nan 8.190 nan 0.000 0.461 247 L N 0.549 121.731 121.223 -0.069 0.000 2.179 247 L HA 0.196 4.551 4.340 0.026 0.000 0.208 247 L C 1.554 178.389 176.870 -0.058 0.000 1.096 247 L CA 0.572 55.370 54.840 -0.069 0.000 0.779 247 L CB -0.721 41.289 42.059 -0.080 0.000 0.922 247 L HN 0.329 nan 8.230 nan 0.000 0.443 248 A N 1.362 124.148 122.820 -0.056 0.000 2.553 248 A HA 0.342 4.677 4.320 0.026 0.000 0.258 248 A C 0.745 178.305 177.584 -0.040 0.000 1.069 248 A CA 0.245 52.253 52.037 -0.049 0.000 0.767 248 A CB -0.260 18.712 19.000 -0.047 0.000 0.997 248 A HN 0.298 nan 8.150 nan 0.000 0.512 249 A N 4.750 127.548 122.820 -0.036 0.000 2.406 249 A HA 0.500 4.835 4.320 0.026 0.000 0.243 249 A C -0.936 176.633 177.584 -0.025 0.000 1.082 249 A CA -0.862 51.157 52.037 -0.030 0.000 0.786 249 A CB -0.354 18.630 19.000 -0.028 0.000 1.029 249 A HN 0.636 nan 8.150 nan 0.000 0.495 250 P HA -0.139 nan 4.420 nan 0.000 0.224 250 P C 0.710 178.001 177.300 -0.015 0.000 1.142 250 P CA 1.250 64.340 63.100 -0.017 0.000 0.778 250 P CB 0.191 31.882 31.700 -0.015 0.000 0.764 251 D N -0.764 119.626 120.400 -0.017 0.000 2.144 251 D HA -0.123 4.532 4.640 0.026 0.000 0.200 251 D C 1.729 178.020 176.300 -0.014 0.000 0.978 251 D CA 1.811 55.802 54.000 -0.015 0.000 0.833 251 D CB -0.393 40.397 40.800 -0.016 0.000 0.961 251 D HN 0.183 nan 8.370 nan 0.000 0.470 252 T N -2.428 112.115 114.554 -0.018 0.000 2.849 252 T HA -0.025 4.340 4.350 0.026 0.000 0.270 252 T C 1.807 176.500 174.700 -0.012 0.000 1.066 252 T CA 1.512 63.601 62.100 -0.018 0.000 1.130 252 T CB -0.666 68.187 68.868 -0.025 0.000 0.864 252 T HN 0.247 nan 8.240 nan 0.000 0.481 253 G N 1.010 109.803 108.800 -0.011 0.000 2.168 253 G HA2 -0.289 3.686 3.960 0.026 0.000 0.257 253 G HA3 -0.289 3.686 3.960 0.026 0.000 0.257 253 G C 0.611 175.507 174.900 -0.006 0.000 0.997 253 G CA 0.530 45.626 45.100 -0.007 0.000 0.708 253 G HN 0.673 nan 8.290 nan 0.000 0.520 254 L N 0.631 121.848 121.223 -0.011 0.000 1.997 254 L HA -0.090 4.265 4.340 0.026 0.000 0.216 254 L C 2.270 179.136 176.870 -0.006 0.000 1.074 254 L CA 3.184 58.017 54.840 -0.012 0.000 0.763 254 L CB -0.628 41.419 42.059 -0.021 0.000 0.890 254 L HN 0.285 nan 8.230 nan 0.000 0.434 255 D N -0.241 120.155 120.400 -0.007 0.000 2.230 255 D HA -0.277 4.378 4.640 0.026 0.000 0.189 255 D C 1.961 178.264 176.300 0.005 0.000 1.006 255 D CA 2.109 56.107 54.000 -0.003 0.000 0.853 255 D CB -0.291 40.505 40.800 -0.006 0.000 0.959 255 D HN 0.544 nan 8.370 nan 0.000 0.449 256 A N 0.005 122.828 122.820 0.005 0.000 2.168 256 A HA -0.103 4.233 4.320 0.026 0.000 0.215 256 A C 1.744 179.338 177.584 0.015 0.000 1.152 256 A CA 1.377 53.420 52.037 0.010 0.000 0.716 256 A CB -0.294 18.711 19.000 0.008 0.000 0.794 256 A HN 0.454 nan 8.150 nan 0.000 0.465 257 K N -0.788 119.620 120.400 0.014 0.000 2.358 257 K HA 0.276 4.611 4.320 0.026 0.000 0.200 257 K C -0.494 176.122 176.600 0.026 0.000 1.030 257 K CA -0.072 56.227 56.287 0.019 0.000 1.097 257 K CB 0.086 32.595 32.500 0.015 0.000 0.862 257 K HN 0.085 nan 8.250 nan 0.000 0.534 258 V N 3.094 123.023 119.914 0.026 0.000 2.572 258 V HA 0.116 4.251 4.120 0.026 0.000 0.291 258 V C 0.232 176.357 176.094 0.052 0.000 1.039 258 V CA -0.464 61.858 62.300 0.037 0.000 1.055 258 V CB 1.038 32.880 31.823 0.031 0.000 0.969 258 V HN 0.264 nan 8.190 nan 0.000 0.482 259 V N 2.235 122.190 119.914 0.068 0.000 3.007 259 V HA 0.681 4.817 4.120 0.026 0.000 0.311 259 V C -0.562 175.593 176.094 0.101 0.000 1.120 259 V CA -0.884 61.462 62.300 0.077 0.000 0.980 259 V CB 2.196 34.058 31.823 0.065 0.000 1.033 259 V HN 0.813 nan 8.190 nan 0.000 0.429 260 E N 1.684 121.952 120.200 0.113 0.000 2.266 260 E HA 0.300 4.666 4.350 0.026 0.000 0.277 260 E C 0.375 177.027 176.600 0.086 0.000 1.018 260 E CA -0.642 55.848 56.400 0.150 0.000 0.840 260 E CB 2.227 32.057 29.700 0.217 0.000 1.082 260 E HN 0.759 nan 8.360 nan 0.000 0.395 261 L N 3.776 125.019 121.223 0.032 0.000 2.042 261 L HA -0.228 4.127 4.340 0.026 0.000 0.210 261 L C 2.054 178.832 176.870 -0.154 0.000 1.076 261 L CA 2.479 57.225 54.840 -0.158 0.000 0.749 261 L CB -0.700 41.080 42.059 -0.466 0.000 0.893 261 L HN 0.752 nan 8.230 nan 0.000 0.432 262 A N -0.860 121.965 122.820 0.009 0.000 1.917 262 A HA -0.254 4.082 4.320 0.026 0.000 0.219 262 A C 2.004 179.608 177.584 0.033 0.000 1.182 262 A CA 2.047 54.146 52.037 0.103 0.000 0.633 262 A CB -0.852 18.331 19.000 0.304 0.000 0.819 262 A HN 0.586 nan 8.150 nan 0.000 0.448 263 D N -0.394 120.034 120.400 0.047 0.000 2.144 263 D HA -0.076 4.579 4.640 0.026 0.000 0.200 263 D C 2.091 178.396 176.300 0.009 0.000 0.978 263 D CA 1.299 55.316 54.000 0.029 0.000 0.833 263 D CB -0.354 40.472 40.800 0.044 0.000 0.961 263 D HN 0.253 nan 8.370 nan 0.000 0.470 264 V N 1.433 121.343 119.914 -0.006 0.000 2.261 264 V HA -0.213 3.923 4.120 0.026 0.000 0.246 264 V C 2.684 178.758 176.094 -0.034 0.000 1.047 264 V CA 1.175 63.466 62.300 -0.014 0.000 1.015 264 V CB -0.487 31.322 31.823 -0.023 0.000 0.642 264 V HN 0.191 nan 8.190 nan 0.000 0.446 265 L N 0.167 121.337 121.223 -0.089 0.000 2.131 265 L HA -0.128 4.228 4.340 0.026 0.000 0.210 265 L C 2.505 179.343 176.870 -0.054 0.000 1.092 265 L CA 1.458 56.222 54.840 -0.127 0.000 0.759 265 L CB -0.723 41.115 42.059 -0.369 0.000 0.903 265 L HN 0.381 nan 8.230 nan 0.000 0.435 266 A N -0.244 122.555 122.820 -0.035 0.000 2.206 266 A HA 0.204 4.539 4.320 0.026 0.000 0.211 266 A C 1.721 179.318 177.584 0.023 0.000 1.158 266 A CA 0.759 52.800 52.037 0.008 0.000 0.761 266 A CB -0.538 18.467 19.000 0.008 0.000 0.801 266 A HN 0.524 nan 8.150 nan 0.000 0.473 267 G N -0.695 108.116 108.800 0.019 0.000 2.198 267 G HA2 -0.281 3.694 3.960 0.026 0.000 0.257 267 G HA3 -0.281 3.694 3.960 0.026 0.000 0.257 267 G C 0.767 175.678 174.900 0.018 0.000 1.042 267 G CA 0.620 45.733 45.100 0.021 0.000 0.791 267 G HN 0.565 nan 8.290 nan 0.000 0.502 268 R N -0.722 119.788 120.500 0.017 0.000 2.282 268 R HA 0.412 4.768 4.340 0.026 0.000 0.195 268 R C 2.764 179.076 176.300 0.021 0.000 0.909 268 R CA 0.885 56.996 56.100 0.018 0.000 1.039 268 R CB 0.114 30.424 30.300 0.017 0.000 1.015 268 R HN 0.460 nan 8.270 nan 0.000 0.513 269 A N 1.153 123.987 122.820 0.023 0.000 1.975 269 A HA 0.262 4.598 4.320 0.026 0.000 0.215 269 A C 1.277 178.879 177.584 0.029 0.000 1.170 269 A CA 0.661 52.715 52.037 0.029 0.000 0.656 269 A CB 0.022 19.042 19.000 0.034 0.000 0.821 269 A HN 0.236 nan 8.150 nan 0.000 0.449 270 A N -1.250 121.586 122.820 0.027 0.000 2.511 270 A HA -0.036 4.299 4.320 0.026 0.000 0.297 270 A C 1.511 179.115 177.584 0.033 0.000 1.476 270 A CA 1.297 53.350 52.037 0.027 0.000 0.757 270 A CB -1.895 17.119 19.000 0.023 0.000 1.072 270 A HN 1.804 nan 8.150 nan 0.000 0.413 271 A N 0.156 123.000 122.820 0.041 0.000 1.898 271 A HA 0.080 4.416 4.320 0.026 0.000 0.216 271 A C 1.432 179.047 177.584 0.051 0.000 1.181 271 A CA 1.558 53.624 52.037 0.049 0.000 0.620 271 A CB -0.064 18.974 19.000 0.063 0.000 0.819 271 A HN 0.988 nan 8.150 nan 0.000 0.442 272 R N 0.476 121.008 120.500 0.053 0.000 2.221 272 R HA 0.280 4.636 4.340 0.026 0.000 0.327 272 R C 0.296 176.619 176.300 0.039 0.000 1.033 272 R CA -0.135 55.996 56.100 0.052 0.000 0.887 272 R CB 0.435 30.770 30.300 0.058 0.000 1.057 272 R HN 0.518 nan 8.270 nan 0.000 0.455 273 Q N 2.304 122.125 119.800 0.035 0.000 2.339 273 Q HA 0.221 4.576 4.340 0.026 0.000 0.205 273 Q C -0.226 175.789 176.000 0.025 0.000 0.925 273 Q CA 0.622 56.441 55.803 0.027 0.000 0.898 273 Q CB 0.937 29.690 28.738 0.024 0.000 1.013 273 Q HN 0.655 nan 8.270 nan 0.000 0.504 274 A N -0.044 122.793 122.820 0.028 0.000 2.606 274 A HA 0.232 4.568 4.320 0.026 0.000 0.293 274 A C -0.790 176.811 177.584 0.029 0.000 1.082 274 A CA -0.544 51.508 52.037 0.025 0.000 0.685 274 A CB 1.175 20.188 19.000 0.022 0.000 1.284 274 A HN 0.009 nan 8.150 nan 0.000 0.408 275 D N 0.246 120.661 120.400 0.025 0.000 2.221 275 D HA -0.196 4.459 4.640 0.026 0.000 0.204 275 D C 1.549 177.865 176.300 0.027 0.000 0.982 275 D CA 2.103 56.118 54.000 0.026 0.000 0.857 275 D CB 0.221 41.034 40.800 0.021 0.000 0.934 275 D HN 0.750 nan 8.370 nan 0.000 0.475 276 E N -0.351 119.863 120.200 0.024 0.000 2.358 276 E HA -0.061 4.305 4.350 0.026 0.000 0.195 276 E C -0.071 176.545 176.600 0.027 0.000 1.010 276 E CA 0.141 56.554 56.400 0.022 0.000 0.856 276 E CB -0.093 29.618 29.700 0.018 0.000 0.795 276 E HN 0.128 nan 8.360 nan 0.000 0.504 277 D N 1.438 121.858 120.400 0.033 0.000 2.455 277 D HA 0.105 4.761 4.640 0.026 0.000 0.241 277 D C -0.088 176.241 176.300 0.047 0.000 1.138 277 D CA 0.236 54.260 54.000 0.039 0.000 0.877 277 D CB 0.759 41.586 40.800 0.045 0.000 1.187 277 D HN 0.187 nan 8.370 nan 0.000 0.451 278 I N 1.782 122.376 120.570 0.041 0.000 2.395 278 I HA 0.148 4.333 4.170 0.026 0.000 0.289 278 I C -0.021 176.123 176.117 0.045 0.000 1.023 278 I CA -0.528 60.797 61.300 0.042 0.000 1.350 278 I CB 1.127 39.143 38.000 0.028 0.000 1.409 278 I HN -0.080 nan 8.210 nan 0.000 0.507 279 V N 7.597 127.545 119.914 0.056 0.000 2.540 279 V HA 0.478 4.613 4.120 0.026 0.000 0.302 279 V C -0.126 175.911 176.094 -0.096 0.000 1.035 279 V CA -0.536 61.794 62.300 0.050 0.000 0.873 279 V CB 2.033 33.968 31.823 0.187 0.000 0.992 279 V HN 0.463 nan 8.190 nan 0.000 0.428 280 I N 4.625 125.136 120.570 -0.098 0.000 2.404 280 I HA 0.421 4.606 4.170 0.026 0.000 0.293 280 I C -1.255 174.794 176.117 -0.113 0.000 0.992 280 I CA -0.786 60.404 61.300 -0.183 0.000 1.149 280 I CB 1.690 39.626 38.000 -0.106 0.000 1.315 280 I HN 0.666 nan 8.210 nan 0.000 0.446 281 Y N 7.040 127.125 120.300 -0.359 0.000 2.328 281 Y HA 0.545 5.109 4.550 0.024 0.000 0.337 281 Y C -0.685 175.154 175.900 -0.103 0.000 0.966 281 Y CA -1.295 56.710 58.100 -0.159 0.000 1.136 281 Y CB 1.183 39.606 38.460 -0.063 0.000 1.170 281 Y HN 0.425 nan 8.280 nan 0.000 0.470 282 K N 4.225 124.312 120.400 -0.520 0.000 2.339 282 K HA 0.436 4.771 4.320 0.026 0.000 0.264 282 K C -1.213 174.995 176.600 -0.653 0.000 0.986 282 K CA -0.363 55.638 56.287 -0.477 0.000 0.866 282 K CB 1.263 33.633 32.500 -0.217 0.000 1.103 282 K HN 0.555 nan 8.250 nan 0.000 0.441 283 S N 3.472 118.792 115.700 -0.634 0.000 2.457 283 S HA 0.358 4.843 4.470 0.026 0.000 0.289 283 S C 0.538 175.057 174.600 -0.135 0.000 1.163 283 S CA -0.460 57.508 58.200 -0.387 0.000 1.078 283 S CB 0.722 63.781 63.200 -0.234 0.000 0.987 283 S HN 0.552 nan 8.310 nan 0.000 0.482 284 V N 2.106 121.997 119.914 -0.038 0.000 3.635 284 V HA 0.628 4.764 4.120 0.026 0.000 0.266 284 V C 0.893 177.006 176.094 0.032 0.000 1.316 284 V CA 0.364 62.666 62.300 0.003 0.000 1.060 284 V CB -0.850 30.985 31.823 0.019 0.000 0.820 284 V HN 1.430 nan 8.190 nan 0.000 0.447 285 G N 0.959 109.798 108.800 0.065 0.000 3.295 285 G HA2 0.169 4.144 3.960 0.026 0.000 0.686 285 G HA3 0.169 4.144 3.960 0.026 0.000 0.686 285 G C -0.692 174.260 174.900 0.088 0.000 0.958 285 G CA -0.036 45.104 45.100 0.066 0.000 0.787 285 G HN 1.768 nan 8.290 nan 0.000 0.523 286 V N 0.946 120.917 119.914 0.095 0.000 3.074 286 V HA 0.981 5.117 4.120 0.026 0.000 0.314 286 V C 1.446 177.541 176.094 0.002 0.000 1.117 286 V CA 0.154 62.508 62.300 0.090 0.000 1.014 286 V CB 1.508 33.408 31.823 0.127 0.000 1.057 286 V HN 1.864 nan 8.190 nan 0.000 0.438 287 G N -0.198 108.594 108.800 -0.013 0.000 2.471 287 G HA2 -0.121 3.854 3.960 0.026 0.000 0.219 287 G HA3 -0.121 3.854 3.960 0.026 0.000 0.219 287 G C 1.069 175.895 174.900 -0.123 0.000 1.125 287 G CA 0.963 46.041 45.100 -0.036 0.000 0.775 287 G HN 0.810 nan 8.290 nan 0.000 0.548 288 L N 0.584 121.649 121.223 -0.262 0.000 2.081 288 L HA -0.093 4.262 4.340 0.026 0.000 0.212 288 L C 2.657 179.373 176.870 -0.257 0.000 1.080 288 L CA 2.122 56.747 54.840 -0.358 0.000 0.754 288 L CB -0.297 41.345 42.059 -0.696 0.000 0.893 288 L HN 0.383 nan 8.230 nan 0.000 0.433 289 E N -1.105 118.982 120.200 -0.187 0.000 2.051 289 E HA -0.161 4.204 4.350 0.026 0.000 0.189 289 E C 1.759 178.330 176.600 -0.048 0.000 0.979 289 E CA 1.169 57.512 56.400 -0.096 0.000 0.803 289 E CB -0.153 29.553 29.700 0.011 0.000 0.761 289 E HN 0.500 nan 8.360 nan 0.000 0.451 290 D N 0.471 120.847 120.400 -0.040 0.000 2.183 290 D HA -0.084 4.572 4.640 0.026 0.000 0.203 290 D C 2.100 178.397 176.300 -0.005 0.000 0.969 290 D CA 0.605 54.590 54.000 -0.025 0.000 0.842 290 D CB 0.074 40.847 40.800 -0.045 0.000 0.957 290 D HN 0.003 nan 8.370 nan 0.000 0.484 291 V N 1.748 121.654 119.914 -0.013 0.000 2.295 291 V HA -0.238 3.898 4.120 0.026 0.000 0.246 291 V C 2.636 178.738 176.094 0.013 0.000 1.049 291 V CA 1.813 64.116 62.300 0.005 0.000 1.024 291 V CB -0.817 31.000 31.823 -0.010 0.000 0.648 291 V HN 0.159 nan 8.190 nan 0.000 0.447 292 A N -0.247 122.562 122.820 -0.018 0.000 1.908 292 A HA -0.184 4.151 4.320 0.026 0.000 0.218 292 A C 2.226 179.850 177.584 0.067 0.000 1.181 292 A CA 1.992 54.032 52.037 0.005 0.000 0.627 292 A CB -0.553 18.417 19.000 -0.049 0.000 0.818 292 A HN 0.509 nan 8.150 nan 0.000 0.445 293 L N -1.184 120.072 121.223 0.056 0.000 2.109 293 L HA -0.103 4.253 4.340 0.026 0.000 0.207 293 L C 3.069 180.028 176.870 0.148 0.000 1.086 293 L CA 0.865 55.769 54.840 0.106 0.000 0.760 293 L CB -0.522 41.572 42.059 0.059 0.000 0.910 293 L HN 0.437 nan 8.230 nan 0.000 0.437 294 A N 0.365 123.243 122.820 0.097 0.000 1.930 294 A HA -0.096 4.239 4.320 0.026 0.000 0.217 294 A C 2.375 180.045 177.584 0.143 0.000 1.175 294 A CA 1.626 53.723 52.037 0.101 0.000 0.627 294 A CB -1.086 17.953 19.000 0.065 0.000 0.815 294 A HN 0.430 nan 8.150 nan 0.000 0.443 295 G N -1.579 107.303 108.800 0.136 0.000 2.402 295 G HA2 -0.248 3.727 3.960 0.026 0.000 0.216 295 G HA3 -0.248 3.727 3.960 0.026 0.000 0.216 295 G C 1.543 176.563 174.900 0.200 0.000 1.162 295 G CA 1.221 46.415 45.100 0.157 0.000 0.777 295 G HN 0.612 nan 8.290 nan 0.000 0.539 296 Y N 2.050 122.399 120.300 0.082 0.000 2.145 296 Y HA 0.016 4.583 4.550 0.028 0.000 0.286 296 Y C 2.867 178.803 175.900 0.059 0.000 1.145 296 Y CA 1.475 59.612 58.100 0.061 0.000 1.148 296 Y CB -0.422 38.057 38.460 0.032 0.000 0.981 296 Y HN 0.241 nan 8.280 nan 0.000 0.507 297 A N -0.282 122.526 122.820 -0.020 0.000 1.902 297 A HA -0.256 4.079 4.320 0.026 0.000 0.217 297 A C 2.182 179.711 177.584 -0.092 0.000 1.181 297 A CA 1.752 53.721 52.037 -0.113 0.000 0.623 297 A CB -1.676 17.348 19.000 0.040 0.000 0.818 297 A HN 0.746 nan 8.150 nan 0.000 0.443 298 Y N 0.295 120.587 120.300 -0.014 0.000 2.128 298 Y HA -0.253 4.312 4.550 0.025 0.000 0.284 298 Y C 2.582 178.488 175.900 0.010 0.000 1.154 298 Y CA 2.399 60.558 58.100 0.099 0.000 1.149 298 Y CB -0.304 38.228 38.460 0.120 0.000 0.976 298 Y HN 0.306 nan 8.280 nan 0.000 0.505 299 R N 0.139 120.654 120.500 0.025 0.000 2.081 299 R HA -0.159 4.196 4.340 0.026 0.000 0.235 299 R C 2.492 178.629 176.300 -0.271 0.000 1.131 299 R CA 1.458 57.520 56.100 -0.063 0.000 0.960 299 R CB -0.221 30.084 30.300 0.009 0.000 0.856 299 R HN 0.304 nan 8.270 nan 0.000 0.436 300 R N 0.261 120.514 120.500 -0.412 0.000 2.073 300 R HA -0.107 4.248 4.340 0.026 0.000 0.234 300 R C 2.406 178.440 176.300 -0.444 0.000 1.134 300 R CA 1.520 57.353 56.100 -0.445 0.000 0.952 300 R CB -0.399 29.546 30.300 -0.591 0.000 0.850 300 R HN 0.280 nan 8.270 nan 0.000 0.433 301 L N -0.041 120.863 121.223 -0.531 0.000 2.093 301 L HA -0.115 4.241 4.340 0.026 0.000 0.208 301 L C 2.680 178.895 176.870 -1.092 0.000 1.085 301 L CA 1.101 55.471 54.840 -0.783 0.000 0.755 301 L CB -0.520 41.018 42.059 -0.870 0.000 0.904 301 L HN 0.207 nan 8.230 nan 0.000 0.435 302 A N 0.233 122.497 122.820 -0.926 0.000 1.883 302 A HA -0.236 4.099 4.320 0.026 0.000 0.217 302 A C 2.550 179.877 177.584 -0.429 0.000 1.186 302 A CA 1.946 53.589 52.037 -0.656 0.000 0.624 302 A CB -0.852 17.919 19.000 -0.382 0.000 0.822 302 A HN 0.395 nan 8.150 nan 0.000 0.444 303 A N -0.789 121.833 122.820 -0.330 0.000 1.908 303 A HA -0.237 4.098 4.320 0.026 0.000 0.218 303 A C 2.114 179.551 177.584 -0.245 0.000 1.181 303 A CA 1.796 53.700 52.037 -0.221 0.000 0.627 303 A CB -0.588 18.305 19.000 -0.178 0.000 0.818 303 A HN 0.682 nan 8.150 nan 0.000 0.445 304 Q N -1.248 118.353 119.800 -0.331 0.000 2.172 304 Q HA -0.024 4.332 4.340 0.026 0.000 0.200 304 Q C 1.769 177.578 176.000 -0.318 0.000 0.964 304 Q CA 1.231 56.855 55.803 -0.299 0.000 0.855 304 Q CB 0.005 28.556 28.738 -0.312 0.000 0.918 304 Q HN 0.597 nan 8.270 nan 0.000 0.444 305 R N -1.160 119.052 120.500 -0.480 0.000 2.437 305 R HA 0.171 4.526 4.340 0.026 0.000 0.257 305 R C 0.425 176.585 176.300 -0.233 0.000 0.927 305 R CA 0.431 56.269 56.100 -0.437 0.000 1.078 305 R CB 1.173 31.010 30.300 -0.772 0.000 1.161 305 R HN 0.272 nan 8.270 nan 0.000 0.529 306 G N 1.185 109.874 108.800 -0.184 0.000 2.198 306 G HA2 -0.213 3.763 3.960 0.026 0.000 0.257 306 G HA3 -0.213 3.763 3.960 0.026 0.000 0.257 306 G C -0.348 174.641 174.900 0.149 0.000 1.042 306 G CA -0.135 44.955 45.100 -0.017 0.000 0.791 306 G HN 0.138 nan 8.290 nan 0.000 0.502 307 W N -0.286 120.960 121.300 -0.090 0.000 2.161 307 W HA 0.533 5.208 4.660 0.025 0.000 0.344 307 W C -1.583 174.926 176.519 -0.015 0.000 1.262 307 W CA -2.584 54.721 57.345 -0.067 0.000 1.270 307 W CB -0.766 28.588 29.460 -0.177 0.000 1.126 307 W HN 0.056 nan 8.180 nan 0.000 0.598 308 P HA 0.202 nan 4.420 nan 0.000 0.268 308 P C -0.381 177.085 177.300 0.277 0.000 1.205 308 P CA -0.114 63.113 63.100 0.211 0.000 0.771 308 P CB 0.339 32.137 31.700 0.162 0.000 0.858 309 A N 4.914 127.848 122.820 0.189 0.000 2.483 309 A HA 0.338 4.674 4.320 0.026 0.000 0.238 309 A C -1.741 175.979 177.584 0.225 0.000 1.070 309 A CA -0.659 51.497 52.037 0.198 0.000 0.770 309 A CB -1.416 17.651 19.000 0.112 0.000 1.008 309 A HN 0.442 nan 8.150 nan 0.000 0.497 310 P HA 0.000 nan 4.420 nan 0.000 0.216 310 P CA 0.000 63.169 63.100 0.116 0.000 0.800 310 P CB 0.000 31.763 31.700 0.105 0.000 0.726