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 2z5x_1_A DATA FIRST_RESID 12 DATA SEQUENCE HMFDVVVIGG GISGLSAAKL LTEYGVSVLV LEARDRVGGR TYTIRNEHVD DATA SEQUENCE YVDVGGAYVG PTQNRILRLS KELGIETYKV NVSERLVQYV KGKTYPFRGA DATA SEQUENCE FPPVWNPIAY LDYNNLWRTI DNMGKEIPTD APWEAQHADK WDKMTMKELI DATA SEQUENCE DKICWTKTAR RFAYLFVNIN VTSEPHEVSA LWFLWYVKQC GGTTRIFSVT DATA SEQUENCE NGGQERKFVG GSGQVSERIM DLLGDQVKLN HPVTHVDQSS DNIIIETLNH DATA SEQUENCE EHYECKYVIN AIPPTLTAKI HFRPELPAER NQLIQRLPMG AVIKCMMYYK DATA SEQUENCE EAFWKKKDYC GCMIIEDEDA PISITLDDTK PDGSLPAIMG FILARKADRL DATA SEQUENCE AKLHKEIRKK KICELYAKVL GSQEALHPVH YEEKNWCEEQ YSGGCYTAYF DATA SEQUENCE PPGIMTQYGR VIRQPVGRIF FAGTETATKW SGYMEGAVEA GERAAREVLN DATA SEQUENCE GLGKVTEKDI WVQEPESKDV PAVEITHTFW ERNLPSVSGL LKIIGFSTSV DATA SEQUENCE TALGFVLYKY KLL 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.466 175.328 0.231 0.000 0.993 12 H CA 0.000 56.251 56.048 0.339 0.000 1.023 12 H CB 0.000 29.813 29.762 0.086 0.000 1.292 13 M N 1.604 121.118 119.600 -0.143 0.000 2.114 13 M HA 0.426 4.905 4.480 -0.001 0.000 0.332 13 M C -1.637 174.362 176.300 -0.502 0.000 1.014 13 M CA -0.510 54.719 55.300 -0.117 0.000 0.956 13 M CB 0.140 32.691 32.600 -0.081 0.000 1.551 13 M HN -0.048 nan 8.290 nan 0.000 0.427 14 F N 1.822 121.823 119.950 0.085 0.000 2.603 14 F HA 0.397 4.924 4.527 -0.000 0.000 0.317 14 F C 1.321 177.164 175.800 0.071 0.000 1.066 14 F CA -0.823 57.214 58.000 0.061 0.000 0.941 14 F CB 0.891 39.912 39.000 0.035 0.000 1.291 14 F HN 0.480 nan 8.300 nan 0.000 0.472 15 D N 0.448 120.995 120.400 0.244 0.000 2.087 15 D HA -0.062 4.578 4.640 -0.001 0.000 0.192 15 D C 0.290 176.745 176.300 0.258 0.000 0.993 15 D CA 1.788 55.920 54.000 0.220 0.000 0.828 15 D CB 0.058 40.968 40.800 0.183 0.000 0.968 15 D HN 0.057 nan 8.370 nan 0.000 0.448 16 V N 1.284 121.328 119.914 0.217 0.000 2.495 16 V HA 0.312 4.431 4.120 -0.001 0.000 0.298 16 V C -0.033 176.102 176.094 0.068 0.000 1.031 16 V CA -0.976 61.420 62.300 0.160 0.000 0.871 16 V CB 2.366 34.238 31.823 0.081 0.000 0.988 16 V HN 0.011 nan 8.190 nan 0.000 0.432 17 V N 5.398 125.337 119.914 0.042 0.000 2.435 17 V HA 0.742 4.862 4.120 -0.001 0.000 0.290 17 V C -0.467 175.584 176.094 -0.072 0.000 1.030 17 V CA -0.243 62.007 62.300 -0.083 0.000 0.881 17 V CB 1.799 33.523 31.823 -0.164 0.000 0.983 17 V HN 0.578 nan 8.190 nan 0.000 0.445 18 V N 7.362 127.200 119.914 -0.127 0.000 2.427 18 V HA 0.478 4.597 4.120 -0.001 0.000 0.286 18 V C 0.197 176.222 176.094 -0.115 0.000 1.034 18 V CA -0.401 61.842 62.300 -0.095 0.000 0.893 18 V CB 1.496 33.261 31.823 -0.096 0.000 0.982 18 V HN 0.830 nan 8.190 nan 0.000 0.452 19 I N 4.681 125.207 120.570 -0.073 0.000 2.306 19 I HA 0.687 4.857 4.170 -0.001 0.000 0.288 19 I C 0.665 176.753 176.117 -0.049 0.000 1.036 19 I CA 0.071 61.329 61.300 -0.070 0.000 1.221 19 I CB 0.979 38.960 38.000 -0.033 0.000 1.385 19 I HN 0.881 nan 8.210 nan 0.000 0.472 20 G N 3.599 112.355 108.800 -0.073 0.000 3.187 20 G HA2 0.094 4.053 3.960 -0.001 0.000 0.682 20 G HA3 0.094 4.053 3.960 -0.001 0.000 0.682 20 G C -0.237 174.627 174.900 -0.059 0.000 1.266 20 G CA -0.567 44.503 45.100 -0.051 0.000 0.902 20 G HN 0.898 nan 8.290 nan 0.000 0.589 21 G N 0.793 109.555 108.800 -0.064 0.000 4.873 21 G HA2 0.711 4.671 3.960 -0.001 0.000 0.314 21 G HA3 0.711 4.671 3.960 -0.001 0.000 0.314 21 G C 0.764 175.646 174.900 -0.031 0.000 1.426 21 G CA 0.841 45.906 45.100 -0.057 0.000 1.136 21 G HN 1.263 nan 8.290 nan 0.000 0.589 22 G N -0.075 108.720 108.800 -0.008 0.000 2.563 22 G HA2 0.360 4.320 3.960 -0.001 0.000 0.283 22 G HA3 0.360 4.320 3.960 -0.001 0.000 0.283 22 G C 1.268 176.173 174.900 0.009 0.000 1.309 22 G CA -0.824 44.284 45.100 0.013 0.000 1.022 22 G HN 0.220 nan 8.290 nan 0.000 0.501 23 I N -0.340 120.241 120.570 0.019 0.000 2.236 23 I HA -0.256 3.914 4.170 -0.001 0.000 0.249 23 I C 2.977 179.106 176.117 0.020 0.000 1.102 23 I CA 1.809 63.119 61.300 0.016 0.000 1.365 23 I CB -0.125 37.893 38.000 0.029 0.000 1.051 23 I HN 0.489 nan 8.210 nan 0.000 0.420 24 S N 0.499 116.221 115.700 0.037 0.000 2.368 24 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 24 S C 2.050 176.658 174.600 0.013 0.000 1.029 24 S CA 1.526 59.751 58.200 0.041 0.000 0.988 24 S CB -0.488 62.754 63.200 0.071 0.000 0.838 24 S HN 0.564 nan 8.310 nan 0.000 0.462 25 G N 1.439 110.241 108.800 0.003 0.000 2.394 25 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.214 25 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.214 25 G C 1.415 176.293 174.900 -0.036 0.000 1.176 25 G CA 0.667 45.755 45.100 -0.020 0.000 0.786 25 G HN 0.493 nan 8.290 nan 0.000 0.533 26 L N 1.019 122.221 121.223 -0.034 0.000 2.012 26 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 26 L C 3.222 180.072 176.870 -0.034 0.000 1.073 26 L CA 1.382 56.198 54.840 -0.041 0.000 0.748 26 L CB -0.583 41.453 42.059 -0.039 0.000 0.891 26 L HN 0.176 nan 8.230 nan 0.000 0.431 27 S N 0.177 115.863 115.700 -0.023 0.000 2.374 27 S HA -0.257 4.212 4.470 -0.001 0.000 0.227 27 S C 2.178 176.761 174.600 -0.029 0.000 1.037 27 S CA 1.405 59.593 58.200 -0.020 0.000 1.024 27 S CB -0.438 62.757 63.200 -0.009 0.000 0.861 27 S HN 0.531 nan 8.310 nan 0.000 0.456 28 A N 1.593 124.391 122.820 -0.037 0.000 1.873 28 A HA 0.203 4.523 4.320 -0.001 0.000 0.215 28 A C 2.408 179.959 177.584 -0.055 0.000 1.186 28 A CA 1.613 53.617 52.037 -0.056 0.000 0.616 28 A CB -1.177 17.789 19.000 -0.057 0.000 0.823 28 A HN 0.529 nan 8.150 nan 0.000 0.442 29 A N -0.239 122.549 122.820 -0.052 0.000 1.902 29 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 29 A C 2.140 179.705 177.584 -0.032 0.000 1.181 29 A CA 2.014 54.019 52.037 -0.052 0.000 0.623 29 A CB -0.453 18.506 19.000 -0.069 0.000 0.818 29 A HN 0.560 nan 8.150 nan 0.000 0.443 30 K N -0.435 119.949 120.400 -0.027 0.000 2.057 30 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 30 K C 1.953 178.560 176.600 0.010 0.000 1.049 30 K CA 1.206 57.485 56.287 -0.014 0.000 0.931 30 K CB -0.266 32.223 32.500 -0.019 0.000 0.714 30 K HN 0.434 nan 8.250 nan 0.000 0.440 31 L N 1.242 122.473 121.223 0.012 0.000 2.046 31 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 31 L C 2.222 179.160 176.870 0.113 0.000 1.077 31 L CA 1.393 56.269 54.840 0.060 0.000 0.747 31 L CB -0.294 41.772 42.059 0.012 0.000 0.896 31 L HN 0.344 nan 8.230 nan 0.000 0.432 32 L N -0.958 120.282 121.223 0.027 0.000 2.083 32 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 32 L C 2.452 179.378 176.870 0.094 0.000 1.083 32 L CA 1.504 56.358 54.840 0.023 0.000 0.752 32 L CB -0.766 41.273 42.059 -0.034 0.000 0.899 32 L HN 0.237 nan 8.230 nan 0.000 0.433 33 T N -0.696 113.894 114.554 0.060 0.000 2.788 33 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 33 T C 1.642 176.372 174.700 0.050 0.000 1.044 33 T CA 1.183 63.311 62.100 0.048 0.000 1.139 33 T CB -0.176 68.704 68.868 0.019 0.000 0.867 33 T HN 0.436 nan 8.240 nan 0.000 0.454 34 E N 0.146 120.382 120.200 0.060 0.000 2.204 34 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 34 E C 1.177 177.726 176.600 -0.086 0.000 0.990 34 E CA 0.989 57.379 56.400 -0.017 0.000 0.821 34 E CB -0.197 29.480 29.700 -0.039 0.000 0.750 34 E HN 0.615 nan 8.360 nan 0.000 0.477 35 Y N -0.218 120.064 120.300 -0.030 0.000 2.457 35 Y HA 0.185 4.735 4.550 -0.001 0.000 0.263 35 Y C 1.599 177.487 175.900 -0.019 0.000 1.164 35 Y CA 0.499 58.582 58.100 -0.030 0.000 1.274 35 Y CB 1.080 39.513 38.460 -0.045 0.000 1.097 35 Y HN 0.136 nan 8.280 nan 0.000 0.523 36 G N -0.094 108.764 108.800 0.097 0.000 2.157 36 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 36 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 36 G C -0.080 174.864 174.900 0.073 0.000 0.979 36 G CA 0.144 45.281 45.100 0.062 0.000 0.650 36 G HN 0.087 nan 8.290 nan 0.000 0.529 37 V N 1.849 121.816 119.914 0.088 0.000 2.649 37 V HA 0.555 4.674 4.120 -0.001 0.000 0.292 37 V C 1.125 177.270 176.094 0.086 0.000 1.055 37 V CA 0.196 62.542 62.300 0.076 0.000 1.023 37 V CB 1.611 33.463 31.823 0.049 0.000 0.992 37 V HN 0.883 nan 8.190 nan 0.000 0.480 38 S N 3.892 119.661 115.700 0.116 0.000 2.513 38 S HA 0.731 5.200 4.470 -0.001 0.000 0.276 38 S C -0.641 174.094 174.600 0.225 0.000 1.254 38 S CA -0.640 57.671 58.200 0.186 0.000 1.053 38 S CB 1.221 64.546 63.200 0.208 0.000 0.958 38 S HN 0.558 nan 8.310 nan 0.000 0.491 39 V N 2.784 122.797 119.914 0.165 0.000 2.841 39 V HA 0.654 4.774 4.120 -0.001 0.000 0.310 39 V C -0.849 175.105 176.094 -0.234 0.000 1.090 39 V CA -0.930 61.369 62.300 -0.002 0.000 0.930 39 V CB 1.573 33.367 31.823 -0.048 0.000 1.014 39 V HN 0.887 nan 8.190 nan 0.000 0.425 40 L N 4.063 124.961 121.223 -0.541 0.000 2.362 40 L HA 0.824 5.164 4.340 -0.001 0.000 0.275 40 L C -0.691 175.881 176.870 -0.496 0.000 0.998 40 L CA -0.228 54.124 54.840 -0.813 0.000 0.820 40 L CB 2.026 43.123 42.059 -1.603 0.000 1.270 40 L HN 0.498 nan 8.230 nan 0.000 0.415 41 V N 6.291 125.970 119.914 -0.392 0.000 2.407 41 V HA 0.422 4.542 4.120 -0.001 0.000 0.278 41 V C -0.040 175.849 176.094 -0.341 0.000 1.037 41 V CA -0.427 61.697 62.300 -0.294 0.000 0.900 41 V CB 1.348 33.053 31.823 -0.196 0.000 0.983 41 V HN 0.609 nan 8.190 nan 0.000 0.459 42 L N 4.489 125.531 121.223 -0.301 0.000 2.295 42 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 42 L C -0.258 176.500 176.870 -0.187 0.000 1.018 42 L CA -0.374 54.288 54.840 -0.298 0.000 0.841 42 L CB 1.557 43.419 42.059 -0.330 0.000 1.218 42 L HN 0.673 nan 8.230 nan 0.000 0.424 43 E N 2.455 122.559 120.200 -0.161 0.000 2.151 43 E HA 0.475 4.825 4.350 -0.001 0.000 0.275 43 E C 0.509 177.004 176.600 -0.175 0.000 0.936 43 E CA -0.244 56.067 56.400 -0.149 0.000 0.777 43 E CB 2.037 31.661 29.700 -0.126 0.000 1.108 43 E HN 0.540 nan 8.360 nan 0.000 0.401 44 A N 5.641 128.284 122.820 -0.295 0.000 1.940 44 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 44 A C 1.083 178.380 177.584 -0.478 0.000 1.176 44 A CA 1.121 52.838 52.037 -0.533 0.000 0.631 44 A CB -0.205 18.115 19.000 -1.134 0.000 0.814 44 A HN 0.608 nan 8.150 nan 0.000 0.446 45 R N -0.384 119.914 120.500 -0.337 0.000 2.553 45 R HA 0.277 4.616 4.340 -0.001 0.000 0.263 45 R C -0.017 176.217 176.300 -0.110 0.000 1.066 45 R CA 0.126 56.119 56.100 -0.179 0.000 1.135 45 R CB 0.246 30.477 30.300 -0.116 0.000 1.148 45 R HN 0.465 nan 8.270 nan 0.000 0.558 46 D N 0.097 120.457 120.400 -0.067 0.000 2.348 46 D HA -0.045 4.594 4.640 -0.001 0.000 0.248 46 D C -0.053 176.217 176.300 -0.050 0.000 1.142 46 D CA 0.167 54.141 54.000 -0.043 0.000 0.904 46 D CB -0.062 40.727 40.800 -0.018 0.000 0.901 46 D HN 0.396 nan 8.370 nan 0.000 0.523 47 R N -1.649 118.803 120.500 -0.081 0.000 2.733 47 R HA 0.603 4.942 4.340 -0.001 0.000 0.272 47 R C -0.999 175.252 176.300 -0.082 0.000 1.029 47 R CA -1.181 54.873 56.100 -0.077 0.000 0.888 47 R CB 0.952 31.179 30.300 -0.122 0.000 1.251 47 R HN -0.062 nan 8.270 nan 0.000 0.464 48 V N -1.923 117.959 119.914 -0.054 0.000 3.109 48 V HA 0.864 4.983 4.120 -0.001 0.000 0.317 48 V C 0.914 176.996 176.094 -0.019 0.000 1.074 48 V CA 0.332 62.607 62.300 -0.042 0.000 1.033 48 V CB 0.835 32.636 31.823 -0.036 0.000 1.111 48 V HN 1.223 nan 8.190 nan 0.000 0.458 49 G N -0.479 108.319 108.800 -0.003 0.000 2.259 49 G HA2 0.148 4.107 3.960 -0.001 0.000 0.217 49 G HA3 0.148 4.107 3.960 -0.001 0.000 0.217 49 G C 1.606 176.539 174.900 0.055 0.000 1.001 49 G CA 0.746 45.865 45.100 0.032 0.000 0.627 49 G HN 2.682 nan 8.290 nan 0.000 0.501 50 G N 0.379 109.212 108.800 0.055 0.000 2.601 50 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.306 50 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.306 50 G C 0.898 175.893 174.900 0.158 0.000 1.172 50 G CA 1.309 46.466 45.100 0.095 0.000 0.966 50 G HN 1.188 nan 8.290 nan 0.000 0.542 51 R N 1.877 122.389 120.500 0.021 0.000 2.313 51 R HA 0.267 4.607 4.340 -0.001 0.000 0.199 51 R C 1.011 177.167 176.300 -0.241 0.000 0.958 51 R CA 1.021 56.963 56.100 -0.264 0.000 1.047 51 R CB -0.042 30.075 30.300 -0.306 0.000 0.955 51 R HN 0.708 nan 8.270 nan 0.000 0.481 52 T N -2.196 112.368 114.554 0.016 0.000 2.824 52 T HA 0.329 4.679 4.350 -0.001 0.000 0.280 52 T C -0.971 173.913 174.700 0.307 0.000 0.995 52 T CA -0.581 61.586 62.100 0.112 0.000 1.009 52 T CB 1.634 70.555 68.868 0.088 0.000 0.955 52 T HN 0.044 nan 8.240 nan 0.000 0.452 53 Y N 1.811 122.229 120.300 0.197 0.000 2.264 53 Y HA 0.353 4.903 4.550 -0.001 0.000 0.321 53 Y C -1.062 174.957 175.900 0.199 0.000 1.199 53 Y CA -1.174 57.065 58.100 0.232 0.000 1.175 53 Y CB 1.186 39.866 38.460 0.367 0.000 1.213 53 Y HN 0.874 nan 8.280 nan 0.000 0.414 54 T N 7.480 122.204 114.554 0.283 0.000 2.728 54 T HA 0.422 4.772 4.350 -0.001 0.000 0.296 54 T C 0.085 174.774 174.700 -0.019 0.000 0.940 54 T CA -0.165 62.011 62.100 0.126 0.000 1.013 54 T CB 0.365 69.331 68.868 0.163 0.000 0.912 54 T HN 0.387 nan 8.240 nan 0.000 0.484 55 I N 3.649 124.110 120.570 -0.181 0.000 2.581 55 I HA 0.313 4.483 4.170 -0.001 0.000 0.288 55 I C 0.637 176.754 176.117 0.001 0.000 1.047 55 I CA -0.174 61.003 61.300 -0.206 0.000 1.374 55 I CB 0.631 38.486 38.000 -0.241 0.000 1.423 55 I HN 0.451 nan 8.210 nan 0.000 0.549 56 R N 4.812 125.326 120.500 0.023 0.000 2.483 56 R HA 0.477 4.817 4.340 -0.001 0.000 0.303 56 R C -1.144 175.169 176.300 0.022 0.000 0.987 56 R CA -0.800 55.336 56.100 0.059 0.000 0.881 56 R CB 1.284 31.633 30.300 0.082 0.000 1.177 56 R HN 0.791 nan 8.270 nan 0.000 0.451 57 N N -0.531 118.166 118.700 -0.006 0.000 3.157 57 N HA 0.053 4.792 4.740 -0.001 0.000 0.291 57 N C 0.187 175.637 175.510 -0.099 0.000 1.515 57 N CA -0.954 52.073 53.050 -0.037 0.000 0.807 57 N CB 0.595 39.078 38.487 -0.007 0.000 1.672 57 N HN 0.377 nan 8.380 nan 0.000 0.592 58 E N -0.757 119.330 120.200 -0.188 0.000 2.442 58 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 58 E C 0.197 176.578 176.600 -0.365 0.000 1.030 58 E CA 0.805 57.057 56.400 -0.245 0.000 0.869 58 E CB -0.419 29.128 29.700 -0.255 0.000 0.857 58 E HN 0.637 nan 8.360 nan 0.000 0.505 59 H N 0.858 119.732 119.070 -0.326 0.000 2.423 59 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 59 H C 2.102 177.098 175.328 -0.553 0.000 1.075 59 H CA 2.087 57.808 56.048 -0.544 0.000 1.342 59 H CB 0.445 29.547 29.762 -1.101 0.000 1.395 59 H HN 0.294 nan 8.280 nan 0.000 0.530 60 V N -2.788 116.927 119.914 -0.331 0.000 3.604 60 V HA 0.156 4.275 4.120 -0.001 0.000 0.277 60 V C 1.233 177.209 176.094 -0.196 0.000 1.399 60 V CA 0.848 62.943 62.300 -0.343 0.000 1.034 60 V CB 1.029 32.707 31.823 -0.242 0.000 0.824 60 V HN 0.174 nan 8.190 nan 0.000 0.439 61 D N 1.633 121.957 120.400 -0.128 0.000 4.486 61 D HA -0.277 4.362 4.640 -0.001 0.000 0.217 61 D C 0.160 176.519 176.300 0.098 0.000 0.900 61 D CA 2.972 56.961 54.000 -0.017 0.000 2.015 61 D CB -1.290 39.504 40.800 -0.010 0.000 1.125 61 D HN 0.917 nan 8.370 nan 0.000 0.408 62 Y N -1.319 118.995 120.300 0.023 0.000 2.562 62 Y HA 0.695 5.245 4.550 -0.001 0.000 0.345 62 Y C -0.947 175.003 175.900 0.083 0.000 1.045 62 Y CA -0.884 57.239 58.100 0.039 0.000 1.028 62 Y CB 1.803 40.292 38.460 0.050 0.000 1.297 62 Y HN 0.181 nan 8.280 nan 0.000 0.463 63 V N 1.782 121.788 119.914 0.154 0.000 2.969 63 V HA 0.370 4.489 4.120 -0.001 0.000 0.304 63 V C -1.681 174.504 176.094 0.151 0.000 1.192 63 V CA -0.649 61.730 62.300 0.132 0.000 0.962 63 V CB 2.165 34.079 31.823 0.153 0.000 1.045 63 V HN 0.955 nan 8.190 nan 0.000 0.428 64 D N 3.766 124.258 120.400 0.152 0.000 2.317 64 D HA 0.273 4.912 4.640 -0.001 0.000 0.252 64 D C 0.859 177.240 176.300 0.134 0.000 1.174 64 D CA 0.320 54.398 54.000 0.131 0.000 0.866 64 D CB 2.032 42.880 40.800 0.081 0.000 1.127 64 D HN 0.656 nan 8.370 nan 0.000 0.467 65 V N 0.978 121.000 119.914 0.180 0.000 3.647 65 V HA 0.402 4.522 4.120 -0.001 0.000 0.279 65 V C 0.873 177.292 176.094 0.541 0.000 1.314 65 V CA 0.269 62.743 62.300 0.290 0.000 1.125 65 V CB 0.415 32.341 31.823 0.171 0.000 0.907 65 V HN 0.426 nan 8.190 nan 0.000 0.434 66 G N 0.016 109.028 108.800 0.354 0.000 3.252 66 G HA2 0.566 4.526 3.960 -0.001 0.000 0.181 66 G HA3 0.566 4.526 3.960 -0.001 0.000 0.181 66 G C 0.217 175.086 174.900 -0.052 0.000 1.187 66 G CA -0.431 44.683 45.100 0.023 0.000 0.886 66 G HN 0.616 nan 8.290 nan 0.000 0.615 67 G N -1.077 107.637 108.800 -0.145 0.000 2.391 67 G HA2 0.518 4.478 3.960 -0.001 0.000 0.234 67 G HA3 0.518 4.478 3.960 -0.001 0.000 0.234 67 G C 0.565 175.415 174.900 -0.085 0.000 1.284 67 G CA 1.037 46.068 45.100 -0.114 0.000 0.873 67 G HN 1.329 nan 8.290 nan 0.000 0.549 68 A N 1.999 124.695 122.820 -0.207 0.000 1.817 68 A HA 0.455 4.774 4.320 -0.001 0.000 0.204 68 A C 0.211 177.519 177.584 -0.461 0.000 1.741 68 A CA -0.036 51.758 52.037 -0.405 0.000 1.196 68 A CB 0.209 18.706 19.000 -0.839 0.000 1.211 68 A HN 0.597 nan 8.150 nan 0.000 0.450 69 Y N 0.141 120.347 120.300 -0.157 0.000 2.419 69 Y HA 0.541 5.090 4.550 -0.001 0.000 0.328 69 Y C 0.171 175.883 175.900 -0.313 0.000 1.162 69 Y CA -0.625 57.318 58.100 -0.262 0.000 1.174 69 Y CB 1.915 40.256 38.460 -0.198 0.000 1.228 69 Y HN 0.287 nan 8.280 nan 0.000 0.473 70 V N -0.983 118.783 119.914 -0.247 0.000 3.188 70 V HA 1.075 5.194 4.120 -0.001 0.000 0.305 70 V C -0.516 175.384 176.094 -0.323 0.000 1.232 70 V CA -0.627 61.469 62.300 -0.340 0.000 1.043 70 V CB 1.548 33.117 31.823 -0.423 0.000 1.068 70 V HN 0.995 nan 8.190 nan 0.000 0.439 71 G N 0.025 108.603 108.800 -0.369 0.000 2.548 71 G HA2 0.723 4.683 3.960 -0.001 0.000 0.301 71 G HA3 0.723 4.683 3.960 -0.001 0.000 0.301 71 G C -3.516 171.229 174.900 -0.257 0.000 1.349 71 G CA -1.380 43.554 45.100 -0.277 0.000 0.792 71 G HN 0.675 nan 8.290 nan 0.000 0.481 72 P HA 0.082 nan 4.420 nan 0.000 0.263 72 P C 0.896 178.174 177.300 -0.035 0.000 1.168 72 P CA 2.351 65.409 63.100 -0.071 0.000 0.759 72 P CB 0.630 32.315 31.700 -0.025 0.000 0.782 73 T N -1.075 113.479 114.554 -0.001 0.000 7.058 73 T HA -0.267 4.083 4.350 -0.001 0.000 0.289 73 T C 0.375 175.108 174.700 0.054 0.000 2.142 73 T CA 0.854 63.018 62.100 0.106 0.000 3.531 73 T CB -2.529 66.501 68.868 0.271 0.000 1.423 73 T HN 0.546 nan 8.240 nan 0.000 1.040 74 Q N 1.487 121.152 119.800 -0.226 0.000 3.247 74 Q HA 0.331 4.670 4.340 -0.001 0.000 0.326 74 Q C 0.979 176.891 176.000 -0.146 0.000 1.402 74 Q CA -0.409 55.161 55.803 -0.388 0.000 0.994 74 Q CB 0.110 28.437 28.738 -0.685 0.000 1.647 74 Q HN 0.510 nan 8.270 nan 0.000 0.523 75 N N 0.780 119.454 118.700 -0.043 0.000 2.188 75 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 75 N C 1.296 176.812 175.510 0.010 0.000 1.018 75 N CA 1.001 54.048 53.050 -0.004 0.000 0.858 75 N CB 0.170 38.671 38.487 0.023 0.000 0.989 75 N HN 0.345 nan 8.380 nan 0.000 0.426 76 R N 0.405 120.917 120.500 0.021 0.000 2.073 76 R HA -0.020 4.319 4.340 -0.001 0.000 0.234 76 R C 2.085 178.401 176.300 0.026 0.000 1.134 76 R CA 0.864 56.983 56.100 0.032 0.000 0.952 76 R CB -0.378 29.952 30.300 0.050 0.000 0.850 76 R HN 0.116 nan 8.270 nan 0.000 0.433 77 I N 0.951 121.535 120.570 0.023 0.000 2.315 77 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 77 I C 1.733 177.906 176.117 0.094 0.000 1.117 77 I CA 1.366 62.702 61.300 0.060 0.000 1.404 77 I CB -0.018 38.035 38.000 0.088 0.000 1.071 77 I HN 0.105 nan 8.210 nan 0.000 0.419 78 L N 0.135 121.400 121.223 0.069 0.000 2.046 78 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 78 L C 2.751 179.654 176.870 0.056 0.000 1.077 78 L CA 1.360 56.252 54.840 0.087 0.000 0.747 78 L CB -0.875 41.201 42.059 0.029 0.000 0.896 78 L HN 0.245 nan 8.230 nan 0.000 0.432 79 R N 0.725 121.243 120.500 0.030 0.000 2.062 79 R HA -0.172 4.167 4.340 -0.001 0.000 0.231 79 R C 2.334 178.636 176.300 0.004 0.000 1.136 79 R CA 1.667 57.777 56.100 0.017 0.000 0.948 79 R CB -0.720 29.590 30.300 0.016 0.000 0.845 79 R HN 0.227 nan 8.270 nan 0.000 0.430 80 L N 1.553 122.776 121.223 0.001 0.000 1.990 80 L HA -0.200 4.140 4.340 -0.001 0.000 0.213 80 L C 2.511 179.348 176.870 -0.056 0.000 1.072 80 L CA 2.727 57.554 54.840 -0.022 0.000 0.755 80 L CB -0.911 41.136 42.059 -0.020 0.000 0.889 80 L HN 0.404 nan 8.230 nan 0.000 0.432 81 S N -0.946 114.712 115.700 -0.070 0.000 2.368 81 S HA -0.275 4.194 4.470 -0.001 0.000 0.224 81 S C 2.111 176.659 174.600 -0.088 0.000 1.029 81 S CA 1.224 59.325 58.200 -0.166 0.000 0.988 81 S CB -0.700 62.292 63.200 -0.346 0.000 0.838 81 S HN 0.569 nan 8.310 nan 0.000 0.462 82 K N 2.257 122.650 120.400 -0.012 0.000 2.020 82 K HA -0.249 4.071 4.320 -0.001 0.000 0.212 82 K C 2.374 178.962 176.600 -0.019 0.000 1.050 82 K CA 1.941 58.229 56.287 0.001 0.000 0.929 82 K CB -0.493 32.020 32.500 0.021 0.000 0.714 82 K HN 0.743 nan 8.250 nan 0.000 0.443 83 E N 0.625 120.811 120.200 -0.023 0.000 2.333 83 E HA -0.197 4.153 4.350 -0.001 0.000 0.198 83 E C 1.455 178.032 176.600 -0.038 0.000 1.007 83 E CA 0.978 57.363 56.400 -0.026 0.000 0.845 83 E CB -0.187 29.500 29.700 -0.022 0.000 0.766 83 E HN 0.450 nan 8.360 nan 0.000 0.507 84 L N 0.324 121.512 121.223 -0.057 0.000 2.611 84 L HA 0.256 4.596 4.340 -0.001 0.000 0.229 84 L C 1.200 178.030 176.870 -0.067 0.000 1.137 84 L CA 0.294 55.092 54.840 -0.070 0.000 0.901 84 L CB 0.174 42.172 42.059 -0.101 0.000 1.098 84 L HN 0.426 nan 8.230 nan 0.000 0.456 85 G N 1.177 109.947 108.800 -0.050 0.000 2.147 85 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 85 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 85 G C 0.107 174.982 174.900 -0.043 0.000 1.005 85 G CA -0.097 44.980 45.100 -0.037 0.000 0.713 85 G HN 0.325 nan 8.290 nan 0.000 0.515 86 I N 0.900 121.430 120.570 -0.067 0.000 2.342 86 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 86 I C 0.557 176.706 176.117 0.054 0.000 1.010 86 I CA -0.434 60.825 61.300 -0.067 0.000 1.308 86 I CB 1.036 38.883 38.000 -0.256 0.000 1.400 86 I HN 0.123 nan 8.210 nan 0.000 0.488 87 E N 4.050 124.319 120.200 0.115 0.000 2.242 87 E HA 0.387 4.737 4.350 -0.001 0.000 0.275 87 E C -0.242 176.529 176.600 0.284 0.000 1.002 87 E CA -0.698 55.801 56.400 0.166 0.000 0.841 87 E CB 1.631 31.405 29.700 0.125 0.000 1.109 87 E HN 0.651 nan 8.360 nan 0.000 0.394 88 T N -0.647 114.039 114.554 0.220 0.000 2.927 88 T HA 0.539 4.888 4.350 -0.001 0.000 0.281 88 T C -0.654 174.148 174.700 0.171 0.000 0.998 88 T CA -0.682 61.487 62.100 0.115 0.000 1.019 88 T CB 0.519 69.352 68.868 -0.059 0.000 1.061 88 T HN 0.503 nan 8.240 nan 0.000 0.518 89 Y N -1.589 118.714 120.300 0.004 0.000 2.581 89 Y HA 0.689 5.238 4.550 -0.001 0.000 0.345 89 Y C -0.578 175.317 175.900 -0.008 0.000 1.036 89 Y CA -1.574 56.535 58.100 0.014 0.000 1.042 89 Y CB 1.372 39.860 38.460 0.046 0.000 1.289 89 Y HN 0.609 nan 8.280 nan 0.000 0.471 90 K N 2.296 122.754 120.400 0.097 0.000 2.298 90 K HA 0.361 4.681 4.320 -0.001 0.000 0.280 90 K C -0.601 176.010 176.600 0.018 0.000 1.032 90 K CA -0.596 55.689 56.287 -0.004 0.000 0.958 90 K CB 1.432 33.949 32.500 0.028 0.000 0.978 90 K HN 0.599 nan 8.250 nan 0.000 0.472 91 V N 3.032 122.897 119.914 -0.081 0.000 2.872 91 V HA -0.110 4.009 4.120 -0.001 0.000 0.307 91 V C 0.552 176.646 176.094 -0.000 0.000 1.072 91 V CA -0.115 62.161 62.300 -0.040 0.000 1.148 91 V CB 0.507 32.254 31.823 -0.127 0.000 0.954 91 V HN 0.728 nan 8.190 nan 0.000 0.490 92 N N 3.161 121.882 118.700 0.036 0.000 2.420 92 N HA 0.271 5.011 4.740 -0.001 0.000 0.262 92 N C -0.013 175.488 175.510 -0.015 0.000 1.144 92 N CA -0.141 52.931 53.050 0.038 0.000 0.952 92 N CB 0.842 39.382 38.487 0.090 0.000 1.081 92 N HN 0.520 nan 8.380 nan 0.000 0.480 93 V N 0.682 120.582 119.914 -0.023 0.000 3.070 93 V HA 0.269 4.389 4.120 -0.001 0.000 0.355 93 V C 1.303 177.381 176.094 -0.026 0.000 1.400 93 V CA -0.342 61.929 62.300 -0.048 0.000 1.170 93 V CB -0.132 31.640 31.823 -0.085 0.000 1.169 93 V HN 0.542 nan 8.190 nan 0.000 0.554 94 S N 1.177 116.876 115.700 -0.002 0.000 2.382 94 S HA -0.062 4.408 4.470 -0.001 0.000 0.228 94 S C 1.021 175.621 174.600 -0.000 0.000 1.027 94 S CA 1.849 60.050 58.200 0.002 0.000 0.991 94 S CB 0.053 63.258 63.200 0.008 0.000 0.823 94 S HN 0.859 nan 8.310 nan 0.000 0.469 95 E N 0.298 120.503 120.200 0.009 0.000 2.961 95 E HA 0.448 4.797 4.350 -0.001 0.000 0.254 95 E C -0.067 176.535 176.600 0.003 0.000 1.192 95 E CA -0.621 55.787 56.400 0.013 0.000 1.069 95 E CB 0.302 30.025 29.700 0.038 0.000 1.338 95 E HN 0.161 nan 8.360 nan 0.000 0.596 96 R N 0.472 120.994 120.500 0.037 0.000 2.389 96 R HA 0.228 4.567 4.340 -0.001 0.000 0.295 96 R C -0.447 175.829 176.300 -0.040 0.000 1.075 96 R CA -0.434 55.680 56.100 0.024 0.000 1.005 96 R CB 0.073 30.448 30.300 0.124 0.000 0.987 96 R HN 0.202 nan 8.270 nan 0.000 0.452 97 L N 2.582 123.601 121.223 -0.340 0.000 2.476 97 L HA 0.199 4.539 4.340 -0.001 0.000 0.264 97 L C 0.125 176.760 176.870 -0.391 0.000 1.224 97 L CA 0.234 54.738 54.840 -0.560 0.000 0.821 97 L CB 0.766 42.089 42.059 -1.225 0.000 1.101 97 L HN 0.426 nan 8.230 nan 0.000 0.488 98 V N -0.836 119.004 119.914 -0.123 0.000 3.007 98 V HA 0.589 4.709 4.120 -0.001 0.000 0.311 98 V C -0.897 175.485 176.094 0.480 0.000 1.120 98 V CA -0.813 61.605 62.300 0.197 0.000 0.980 98 V CB 1.739 33.534 31.823 -0.047 0.000 1.033 98 V HN 0.774 nan 8.190 nan 0.000 0.429 99 Q N 2.109 122.250 119.800 0.568 0.000 2.322 99 Q HA 0.461 4.801 4.340 -0.001 0.000 0.265 99 Q C -2.135 174.124 176.000 0.433 0.000 0.985 99 Q CA -0.762 55.336 55.803 0.491 0.000 0.849 99 Q CB 1.914 30.876 28.738 0.374 0.000 1.274 99 Q HN 0.937 nan 8.270 nan 0.000 0.449 100 Y N 4.860 125.313 120.300 0.255 0.000 2.417 100 Y HA 0.478 5.028 4.550 -0.001 0.000 0.336 100 Y C -1.453 174.585 175.900 0.230 0.000 0.961 100 Y CA -0.443 57.774 58.100 0.195 0.000 1.215 100 Y CB 0.720 39.255 38.460 0.124 0.000 1.120 100 Y HN 0.350 nan 8.280 nan 0.000 0.499 101 V N 3.986 123.842 119.914 -0.096 0.000 2.760 101 V HA 0.383 4.502 4.120 -0.001 0.000 0.309 101 V C -0.354 175.649 176.094 -0.151 0.000 1.077 101 V CA -2.027 60.250 62.300 -0.039 0.000 0.910 101 V CB 1.882 33.778 31.823 0.120 0.000 1.008 101 V HN 0.700 nan 8.190 nan 0.000 0.424 102 K N 2.628 122.955 120.400 -0.121 0.000 3.156 102 K HA -0.233 4.086 4.320 -0.001 0.000 0.266 102 K C 1.160 177.666 176.600 -0.157 0.000 0.966 102 K CA 0.770 57.010 56.287 -0.078 0.000 0.719 102 K CB -1.519 30.982 32.500 0.002 0.000 1.333 102 K HN 1.888 nan 8.250 nan 0.000 0.468 103 G N -0.787 107.807 108.800 -0.343 0.000 2.234 103 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.260 103 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.260 103 G C -0.027 174.703 174.900 -0.283 0.000 0.987 103 G CA 0.631 45.602 45.100 -0.215 0.000 0.625 103 G HN 0.200 nan 8.290 nan 0.000 0.532 104 K N 1.034 121.164 120.400 -0.451 0.000 2.292 104 K HA 0.601 4.921 4.320 -0.001 0.000 0.257 104 K C -0.263 176.062 176.600 -0.458 0.000 0.940 104 K CA 0.062 56.121 56.287 -0.380 0.000 0.811 104 K CB 1.610 33.888 32.500 -0.370 0.000 1.120 104 K HN 0.249 nan 8.250 nan 0.000 0.428 105 T N 2.610 116.998 114.554 -0.276 0.000 2.744 105 T HA 0.444 4.793 4.350 -0.001 0.000 0.291 105 T C -0.847 173.690 174.700 -0.272 0.000 0.957 105 T CA -0.340 61.714 62.100 -0.077 0.000 1.002 105 T CB -0.026 68.927 68.868 0.142 0.000 0.919 105 T HN 0.320 nan 8.240 nan 0.000 0.468 106 Y N 5.820 126.227 120.300 0.178 0.000 2.402 106 Y HA 0.396 4.946 4.550 -0.001 0.000 0.332 106 Y C -2.143 173.951 175.900 0.323 0.000 0.960 106 Y CA -2.598 55.632 58.100 0.216 0.000 1.228 106 Y CB 1.377 39.946 38.460 0.183 0.000 1.120 106 Y HN 0.558 nan 8.280 nan 0.000 0.491 107 P HA 0.221 nan 4.420 nan 0.000 0.272 107 P C -0.839 176.766 177.300 0.509 0.000 1.223 107 P CA 0.020 63.373 63.100 0.421 0.000 0.784 107 P CB 0.631 32.569 31.700 0.397 0.000 0.923 108 F N -1.446 118.638 119.950 0.223 0.000 2.817 108 F HA 0.684 5.211 4.527 -0.001 0.000 0.317 108 F C -1.426 174.468 175.800 0.155 0.000 1.168 108 F CA -1.242 56.873 58.000 0.193 0.000 0.911 108 F CB 1.138 40.252 39.000 0.190 0.000 1.337 108 F HN -0.006 nan 8.300 nan 0.000 0.464 109 R N 1.192 121.845 120.500 0.255 0.000 2.854 109 R HA 0.793 5.132 4.340 -0.001 0.000 0.271 109 R C -0.131 176.359 176.300 0.316 0.000 0.994 109 R CA -0.540 55.626 56.100 0.110 0.000 0.945 109 R CB 1.341 31.715 30.300 0.124 0.000 1.194 109 R HN 1.611 nan 8.270 nan 0.000 0.476 110 G N -0.110 108.805 108.800 0.192 0.000 2.710 110 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.668 110 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.668 110 G C 0.312 175.418 174.900 0.343 0.000 1.320 110 G CA -0.089 45.165 45.100 0.257 0.000 0.860 110 G HN 0.640 nan 8.290 nan 0.000 0.538 111 A N -0.772 122.233 122.820 0.308 0.000 1.898 111 A HA 0.606 4.926 4.320 -0.001 0.000 0.214 111 A C 0.827 178.548 177.584 0.228 0.000 1.183 111 A CA 1.481 53.629 52.037 0.184 0.000 0.622 111 A CB -0.056 18.993 19.000 0.082 0.000 0.824 111 A HN 0.966 nan 8.150 nan 0.000 0.444 112 F N -0.248 119.902 119.950 0.334 0.000 2.480 112 F HA 0.502 5.029 4.527 -0.001 0.000 0.329 112 F C -2.402 173.275 175.800 -0.204 0.000 1.091 112 F CA -2.924 55.188 58.000 0.186 0.000 0.972 112 F CB 1.224 40.231 39.000 0.011 0.000 1.150 112 F HN -0.110 nan 8.300 nan 0.000 0.467 113 P HA 0.176 nan 4.420 nan 0.000 0.271 113 P C -2.624 174.333 177.300 -0.573 0.000 1.216 113 P CA -1.249 61.172 63.100 -1.130 0.000 0.776 113 P CB 0.006 31.199 31.700 -0.846 0.000 0.881 114 P HA -0.005 nan 4.420 nan 0.000 0.264 114 P C -0.693 176.250 177.300 -0.594 0.000 1.183 114 P CA 0.500 63.343 63.100 -0.429 0.000 0.763 114 P CB 0.277 31.818 31.700 -0.264 0.000 0.807 115 V N 4.637 124.151 119.914 -0.666 0.000 2.313 115 V HA 0.168 4.287 4.120 -0.001 0.000 0.278 115 V C 0.425 176.249 176.094 -0.450 0.000 1.017 115 V CA -0.145 61.799 62.300 -0.593 0.000 0.823 115 V CB 0.849 32.204 31.823 -0.780 0.000 1.010 115 V HN 0.740 nan 8.190 nan 0.000 0.443 116 W N 1.663 122.853 121.300 -0.183 0.000 2.481 116 W HA 0.072 4.731 4.660 -0.001 0.000 0.293 116 W C 1.573 178.030 176.519 -0.102 0.000 1.201 116 W CA 0.131 57.396 57.345 -0.133 0.000 1.328 116 W CB 0.227 29.608 29.460 -0.132 0.000 1.112 116 W HN 0.513 nan 8.180 nan 0.000 0.546 117 N N 1.714 120.472 118.700 0.098 0.000 2.411 117 N HA -0.063 4.676 4.740 -0.001 0.000 0.265 117 N C -1.788 173.752 175.510 0.050 0.000 1.266 117 N CA -0.361 52.725 53.050 0.059 0.000 0.889 117 N CB 1.170 39.668 38.487 0.019 0.000 1.069 117 N HN -0.111 nan 8.380 nan 0.000 0.476 118 P HA -0.109 nan 4.420 nan 0.000 0.216 118 P C 1.485 178.826 177.300 0.068 0.000 1.150 118 P CA 0.842 63.963 63.100 0.036 0.000 0.837 118 P CB 0.368 32.071 31.700 0.005 0.000 0.786 119 I N -0.539 120.071 120.570 0.068 0.000 2.333 119 I HA -0.101 4.069 4.170 -0.001 0.000 0.246 119 I C 2.268 178.436 176.117 0.085 0.000 1.106 119 I CA 1.325 62.675 61.300 0.083 0.000 1.411 119 I CB -1.758 36.325 38.000 0.137 0.000 1.082 119 I HN -0.094 nan 8.210 nan 0.000 0.420 120 A N 0.371 123.227 122.820 0.061 0.000 1.948 120 A HA -0.301 4.018 4.320 -0.001 0.000 0.220 120 A C 2.360 179.892 177.584 -0.086 0.000 1.177 120 A CA 1.701 53.725 52.037 -0.022 0.000 0.636 120 A CB -1.185 17.766 19.000 -0.082 0.000 0.815 120 A HN 0.487 nan 8.150 nan 0.000 0.449 121 Y N 0.487 120.702 120.300 -0.141 0.000 2.114 121 Y HA -0.186 4.363 4.550 -0.000 0.000 0.284 121 Y C 2.027 177.876 175.900 -0.084 0.000 1.143 121 Y CA 2.008 60.011 58.100 -0.162 0.000 1.135 121 Y CB -0.293 38.045 38.460 -0.203 0.000 0.980 121 Y HN 0.226 nan 8.280 nan 0.000 0.499 122 L N -0.157 121.074 121.223 0.014 0.000 2.079 122 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 122 L C 2.120 178.893 176.870 -0.161 0.000 1.081 122 L CA 1.695 56.506 54.840 -0.049 0.000 0.752 122 L CB -0.636 41.427 42.059 0.007 0.000 0.896 122 L HN 0.260 nan 8.230 nan 0.000 0.433 123 D N -0.699 119.624 120.400 -0.128 0.000 2.084 123 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 123 D C 2.064 178.190 176.300 -0.289 0.000 0.985 123 D CA 1.202 55.114 54.000 -0.146 0.000 0.826 123 D CB -0.117 40.647 40.800 -0.060 0.000 0.978 123 D HN 0.242 nan 8.370 nan 0.000 0.456 124 Y N 0.886 120.876 120.300 -0.516 0.000 2.070 124 Y HA -0.306 4.244 4.550 -0.001 0.000 0.280 124 Y C 2.269 177.679 175.900 -0.818 0.000 1.148 124 Y CA 2.284 59.950 58.100 -0.724 0.000 1.125 124 Y CB -0.516 37.586 38.460 -0.596 0.000 0.975 124 Y HN 0.005 nan 8.280 nan 0.000 0.492 125 N N 0.373 118.757 118.700 -0.526 0.000 2.094 125 N HA -0.278 4.462 4.740 -0.001 0.000 0.191 125 N C 1.739 177.016 175.510 -0.390 0.000 1.023 125 N CA 1.806 54.582 53.050 -0.457 0.000 0.857 125 N CB -0.584 37.616 38.487 -0.478 0.000 1.013 125 N HN 0.480 nan 8.380 nan 0.000 0.426 126 N N -0.159 118.321 118.700 -0.367 0.000 2.331 126 N HA -0.127 4.613 4.740 -0.001 0.000 0.180 126 N C 1.786 177.067 175.510 -0.382 0.000 1.019 126 N CA 0.610 53.480 53.050 -0.299 0.000 0.881 126 N CB -0.043 38.307 38.487 -0.228 0.000 0.972 126 N HN 0.334 nan 8.380 nan 0.000 0.435 127 L N 0.170 121.043 121.223 -0.583 0.000 2.027 127 L HA -0.016 4.323 4.340 -0.001 0.000 0.206 127 L C 1.813 178.286 176.870 -0.661 0.000 1.074 127 L CA 1.593 56.004 54.840 -0.715 0.000 0.745 127 L CB -0.849 40.566 42.059 -1.074 0.000 0.898 127 L HN 0.192 nan 8.230 nan 0.000 0.433 128 W N -0.137 120.854 121.300 -0.515 0.000 2.418 128 W HA -0.046 4.613 4.660 -0.001 0.000 0.292 128 W C 2.808 179.085 176.519 -0.402 0.000 1.213 128 W CA 0.740 57.764 57.345 -0.536 0.000 1.283 128 W CB -0.281 28.748 29.460 -0.718 0.000 1.119 128 W HN 0.106 nan 8.180 nan 0.000 0.542 129 R N 0.373 120.759 120.500 -0.191 0.000 2.092 129 R HA -0.111 4.229 4.340 -0.001 0.000 0.231 129 R C 1.833 178.023 176.300 -0.184 0.000 1.119 129 R CA 2.019 57.986 56.100 -0.223 0.000 0.970 129 R CB -0.573 29.587 30.300 -0.233 0.000 0.864 129 R HN 0.004 nan 8.270 nan 0.000 0.440 130 T N 1.370 115.803 114.554 -0.201 0.000 2.770 130 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 130 T C 1.884 176.477 174.700 -0.178 0.000 1.039 130 T CA 1.344 63.333 62.100 -0.186 0.000 1.142 130 T CB -0.146 68.595 68.868 -0.212 0.000 0.868 130 T HN 0.168 nan 8.240 nan 0.000 0.435 131 I N 1.696 122.166 120.570 -0.167 0.000 2.113 131 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 131 I C 2.333 178.395 176.117 -0.092 0.000 1.064 131 I CA 1.512 62.750 61.300 -0.103 0.000 1.320 131 I CB -0.407 37.586 38.000 -0.011 0.000 1.028 131 I HN 0.205 nan 8.210 nan 0.000 0.406 132 D N 0.441 120.789 120.400 -0.086 0.000 2.123 132 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 132 D C 1.926 178.179 176.300 -0.077 0.000 0.976 132 D CA 1.053 55.004 54.000 -0.081 0.000 0.831 132 D CB -0.466 40.283 40.800 -0.085 0.000 0.974 132 D HN 0.327 nan 8.370 nan 0.000 0.469 133 N N 0.555 119.202 118.700 -0.088 0.000 2.142 133 N HA -0.068 4.672 4.740 -0.001 0.000 0.186 133 N C 1.988 177.491 175.510 -0.012 0.000 1.023 133 N CA 0.655 53.674 53.050 -0.052 0.000 0.852 133 N CB -0.329 38.123 38.487 -0.060 0.000 0.998 133 N HN 0.248 nan 8.380 nan 0.000 0.424 134 M N 0.194 119.751 119.600 -0.071 0.000 2.108 134 M HA -0.086 4.394 4.480 -0.001 0.000 0.261 134 M C 2.182 178.505 176.300 0.038 0.000 1.066 134 M CA 1.666 56.910 55.300 -0.092 0.000 1.107 134 M CB -0.662 31.650 32.600 -0.479 0.000 1.356 134 M HN 0.198 nan 8.290 nan 0.000 0.406 135 G N 0.434 109.220 108.800 -0.025 0.000 2.450 135 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.220 135 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.220 135 G C 1.558 176.484 174.900 0.042 0.000 1.130 135 G CA 0.903 46.007 45.100 0.007 0.000 0.760 135 G HN 0.416 nan 8.290 nan 0.000 0.557 136 K N 0.074 120.494 120.400 0.034 0.000 2.152 136 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 136 K C 2.275 178.907 176.600 0.053 0.000 1.048 136 K CA 1.241 57.542 56.287 0.023 0.000 0.933 136 K CB -0.053 32.455 32.500 0.012 0.000 0.721 136 K HN 0.514 nan 8.250 nan 0.000 0.447 137 E N 0.853 121.130 120.200 0.128 0.000 2.358 137 E HA -0.064 4.286 4.350 -0.001 0.000 0.195 137 E C -0.212 176.446 176.600 0.097 0.000 1.010 137 E CA 0.189 56.666 56.400 0.129 0.000 0.856 137 E CB 0.254 30.104 29.700 0.250 0.000 0.795 137 E HN 0.204 nan 8.360 nan 0.000 0.504 138 I N 3.147 123.800 120.570 0.138 0.000 2.312 138 I HA 0.209 4.378 4.170 -0.001 0.000 0.291 138 I C -2.216 173.933 176.117 0.055 0.000 1.031 138 I CA -2.535 58.840 61.300 0.125 0.000 1.293 138 I CB 1.076 39.222 38.000 0.244 0.000 1.403 138 I HN -0.125 nan 8.210 nan 0.000 0.484 139 P HA 0.004 nan 4.420 nan 0.000 0.261 139 P C 0.762 178.052 177.300 -0.016 0.000 1.183 139 P CA 0.169 63.215 63.100 -0.090 0.000 0.761 139 P CB 0.451 32.026 31.700 -0.209 0.000 0.785 140 T N 0.799 115.367 114.554 0.024 0.000 2.759 140 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 140 T C 0.949 175.812 174.700 0.273 0.000 1.042 140 T CA 1.980 64.194 62.100 0.189 0.000 1.140 140 T CB -0.562 68.311 68.868 0.008 0.000 0.864 140 T HN 0.523 nan 8.240 nan 0.000 0.455 141 D N 0.772 121.144 120.400 -0.048 0.000 2.369 141 D HA 0.376 5.016 4.640 -0.001 0.000 0.211 141 D C 0.606 176.648 176.300 -0.430 0.000 1.077 141 D CA -0.047 53.872 54.000 -0.135 0.000 0.842 141 D CB 0.017 40.691 40.800 -0.209 0.000 0.947 141 D HN 0.438 nan 8.370 nan 0.000 0.509 142 A N 1.119 123.526 122.820 -0.689 0.000 3.365 142 A HA 0.381 4.701 4.320 -0.001 0.000 0.258 142 A C -1.855 174.873 177.584 -1.426 0.000 0.964 142 A CA -0.814 50.336 52.037 -1.478 0.000 0.988 142 A CB 0.744 19.209 19.000 -0.893 0.000 1.193 142 A HN -0.068 nan 8.150 nan 0.000 0.508 143 P HA -0.214 nan 4.420 nan 0.000 0.217 143 P C 1.278 178.350 177.300 -0.379 0.000 1.148 143 P CA 1.671 64.425 63.100 -0.577 0.000 0.828 143 P CB -0.357 30.915 31.700 -0.714 0.000 0.783 144 W N 0.903 122.116 121.300 -0.145 0.000 2.468 144 W HA 0.027 4.686 4.660 -0.001 0.000 0.262 144 W C 1.342 177.816 176.519 -0.076 0.000 1.241 144 W CA 0.510 57.798 57.345 -0.094 0.000 1.232 144 W CB -1.760 27.646 29.460 -0.090 0.000 1.124 144 W HN 0.013 nan 8.180 nan 0.000 0.597 145 E N 0.759 120.762 120.200 -0.328 0.000 2.479 145 E HA 0.235 4.585 4.350 -0.001 0.000 0.193 145 E C 1.119 177.622 176.600 -0.162 0.000 1.049 145 E CA -0.071 56.228 56.400 -0.167 0.000 0.870 145 E CB -0.036 29.511 29.700 -0.255 0.000 0.944 145 E HN 0.205 nan 8.360 nan 0.000 0.492 146 A N 1.459 124.182 122.820 -0.163 0.000 2.587 146 A HA -0.167 4.153 4.320 -0.001 0.000 0.233 146 A C 1.278 178.727 177.584 -0.226 0.000 1.049 146 A CA 0.261 52.206 52.037 -0.155 0.000 0.754 146 A CB 0.412 19.357 19.000 -0.092 0.000 0.977 146 A HN 0.257 nan 8.150 nan 0.000 0.509 147 Q N 0.654 120.284 119.800 -0.283 0.000 2.029 147 Q HA -0.249 4.091 4.340 -0.001 0.000 0.209 147 Q C 0.721 176.374 176.000 -0.579 0.000 0.999 147 Q CA 2.519 58.076 55.803 -0.410 0.000 0.857 147 Q CB -0.165 28.293 28.738 -0.467 0.000 0.926 147 Q HN 0.970 nan 8.270 nan 0.000 0.415 148 H N -1.015 117.688 119.070 -0.612 0.000 2.592 148 H HA 0.251 4.806 4.556 -0.001 0.000 0.291 148 H C 1.323 176.245 175.328 -0.677 0.000 1.052 148 H CA 0.234 55.779 56.048 -0.839 0.000 1.175 148 H CB 0.229 28.999 29.762 -1.652 0.000 1.378 148 H HN 0.361 nan 8.280 nan 0.000 0.576 149 A N 0.534 123.185 122.820 -0.282 0.000 1.917 149 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 149 A C 1.989 179.579 177.584 0.010 0.000 1.182 149 A CA 2.039 54.034 52.037 -0.071 0.000 0.633 149 A CB -0.142 18.853 19.000 -0.009 0.000 0.819 149 A HN 0.405 nan 8.150 nan 0.000 0.448 150 D N -0.779 119.602 120.400 -0.031 0.000 2.103 150 D HA -0.135 4.505 4.640 -0.001 0.000 0.199 150 D C 2.000 178.335 176.300 0.058 0.000 0.978 150 D CA 1.623 55.634 54.000 0.019 0.000 0.829 150 D CB -0.175 40.621 40.800 -0.006 0.000 0.981 150 D HN 0.620 nan 8.370 nan 0.000 0.464 151 K N 0.165 120.585 120.400 0.034 0.000 2.009 151 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 151 K C 2.102 178.866 176.600 0.274 0.000 1.049 151 K CA 1.400 57.752 56.287 0.109 0.000 0.929 151 K CB -0.182 32.358 32.500 0.068 0.000 0.714 151 K HN 0.082 nan 8.250 nan 0.000 0.440 152 W N 1.437 122.798 121.300 0.103 0.000 2.436 152 W HA -0.038 4.621 4.660 -0.001 0.000 0.284 152 W C 1.843 178.437 176.519 0.126 0.000 1.225 152 W CA 0.868 58.275 57.345 0.104 0.000 1.271 152 W CB -1.071 28.457 29.460 0.113 0.000 1.114 152 W HN 0.345 nan 8.180 nan 0.000 0.559 153 D N -0.139 120.465 120.400 0.340 0.000 2.224 153 D HA -0.107 4.533 4.640 -0.001 0.000 0.205 153 D C 1.881 178.310 176.300 0.214 0.000 0.965 153 D CA 1.168 55.330 54.000 0.269 0.000 0.852 153 D CB 0.067 40.992 40.800 0.209 0.000 0.947 153 D HN -0.017 nan 8.370 nan 0.000 0.494 154 K N -0.696 119.813 120.400 0.181 0.000 2.147 154 K HA -0.027 4.293 4.320 -0.001 0.000 0.205 154 K C 0.659 177.347 176.600 0.146 0.000 1.049 154 K CA 0.485 56.857 56.287 0.141 0.000 0.936 154 K CB 0.009 32.577 32.500 0.114 0.000 0.722 154 K HN 0.262 nan 8.250 nan 0.000 0.446 155 M N 1.424 121.129 119.600 0.176 0.000 2.243 155 M HA -0.003 4.477 4.480 -0.001 0.000 0.341 155 M C 0.566 176.953 176.300 0.144 0.000 1.130 155 M CA -0.076 55.311 55.300 0.144 0.000 1.162 155 M CB 0.958 33.640 32.600 0.136 0.000 1.497 155 M HN 0.078 nan 8.290 nan 0.000 0.456 156 T N -0.352 114.268 114.554 0.109 0.000 2.899 156 T HA 0.188 4.538 4.350 -0.001 0.000 0.295 156 T C 1.163 175.905 174.700 0.071 0.000 1.033 156 T CA -0.894 61.264 62.100 0.097 0.000 1.084 156 T CB 0.924 69.836 68.868 0.072 0.000 0.979 156 T HN 0.627 nan 8.240 nan 0.000 0.532 157 M N 0.873 120.505 119.600 0.053 0.000 2.202 157 M HA -0.055 4.424 4.480 -0.001 0.000 0.262 157 M C 2.195 178.491 176.300 -0.006 0.000 1.063 157 M CA 1.659 56.956 55.300 -0.006 0.000 1.097 157 M CB -1.214 31.304 32.600 -0.136 0.000 1.382 157 M HN 0.911 nan 8.290 nan 0.000 0.413 158 K N 0.421 120.813 120.400 -0.013 0.000 2.044 158 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 158 K C 1.704 178.344 176.600 0.067 0.000 1.049 158 K CA 1.795 58.091 56.287 0.015 0.000 0.927 158 K CB 0.005 32.454 32.500 -0.086 0.000 0.713 158 K HN 0.392 nan 8.250 nan 0.000 0.443 159 E N 0.260 120.486 120.200 0.043 0.000 2.058 159 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 159 E C 2.024 178.639 176.600 0.025 0.000 0.997 159 E CA 1.229 57.653 56.400 0.040 0.000 0.801 159 E CB -0.133 29.594 29.700 0.045 0.000 0.746 159 E HN 0.197 nan 8.360 nan 0.000 0.450 160 L N 1.151 122.379 121.223 0.008 0.000 2.017 160 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 160 L C 2.084 178.923 176.870 -0.053 0.000 1.073 160 L CA 1.448 56.263 54.840 -0.042 0.000 0.745 160 L CB -0.355 41.656 42.059 -0.080 0.000 0.894 160 L HN 0.117 nan 8.230 nan 0.000 0.432 161 I N -0.236 120.321 120.570 -0.022 0.000 2.091 161 I HA -0.348 3.822 4.170 -0.001 0.000 0.239 161 I C 1.999 178.088 176.117 -0.047 0.000 1.061 161 I CA 1.751 63.022 61.300 -0.049 0.000 1.317 161 I CB -0.532 37.497 38.000 0.048 0.000 1.031 161 I HN 0.284 nan 8.210 nan 0.000 0.401 162 D N 0.416 120.835 120.400 0.031 0.000 2.218 162 D HA -0.207 4.433 4.640 -0.001 0.000 0.204 162 D C 2.024 178.323 176.300 -0.001 0.000 0.976 162 D CA 1.101 55.114 54.000 0.022 0.000 0.853 162 D CB -0.179 40.663 40.800 0.069 0.000 0.939 162 D HN 0.344 nan 8.370 nan 0.000 0.481 163 K N 0.407 120.801 120.400 -0.010 0.000 2.167 163 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 163 K C 1.986 178.563 176.600 -0.038 0.000 1.052 163 K CA 0.590 56.868 56.287 -0.014 0.000 0.956 163 K CB -0.005 32.486 32.500 -0.014 0.000 0.735 163 K HN 0.047 nan 8.250 nan 0.000 0.451 164 I N 0.582 121.106 120.570 -0.077 0.000 2.277 164 I HA -0.116 4.053 4.170 -0.001 0.000 0.243 164 I C 0.404 176.460 176.117 -0.102 0.000 1.094 164 I CA 0.046 61.278 61.300 -0.113 0.000 1.393 164 I CB 0.182 38.076 38.000 -0.177 0.000 1.078 164 I HN 0.145 nan 8.210 nan 0.000 0.417 165 C N 0.277 119.512 119.300 -0.109 0.000 2.307 165 C HA 0.075 4.534 4.460 -0.001 0.000 0.340 165 C C 1.129 176.112 174.990 -0.012 0.000 1.275 165 C CA -0.931 58.020 59.018 -0.112 0.000 1.811 165 C CB 0.264 27.881 27.740 -0.206 0.000 2.372 165 C HN 0.600 nan 8.230 nan 0.000 0.531 166 W N 3.288 124.513 121.300 -0.125 0.000 2.526 166 W HA 0.061 4.721 4.660 -0.000 0.000 0.294 166 W C 1.537 178.002 176.519 -0.091 0.000 1.181 166 W CA 1.240 58.530 57.345 -0.092 0.000 1.373 166 W CB -0.415 28.999 29.460 -0.077 0.000 1.112 166 W HN 0.699 nan 8.180 nan 0.000 0.545 167 T N -0.519 113.947 114.554 -0.147 0.000 2.860 167 T HA 0.109 4.459 4.350 -0.001 0.000 0.299 167 T C 0.908 175.398 174.700 -0.350 0.000 1.045 167 T CA -0.108 61.762 62.100 -0.382 0.000 1.071 167 T CB 1.598 70.362 68.868 -0.173 0.000 0.985 167 T HN 0.160 nan 8.240 nan 0.000 0.537 168 K N 0.378 120.560 120.400 -0.362 0.000 2.103 168 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 168 K C 2.600 179.084 176.600 -0.193 0.000 1.052 168 K CA 1.497 57.629 56.287 -0.259 0.000 0.945 168 K CB -0.472 31.897 32.500 -0.218 0.000 0.722 168 K HN 0.907 nan 8.250 nan 0.000 0.443 169 T N -0.244 114.212 114.554 -0.162 0.000 2.674 169 T HA -0.147 4.203 4.350 -0.001 0.000 0.265 169 T C 2.104 176.768 174.700 -0.060 0.000 1.039 169 T CA 1.210 63.252 62.100 -0.098 0.000 1.150 169 T CB -0.504 68.289 68.868 -0.125 0.000 0.864 169 T HN 0.164 nan 8.240 nan 0.000 0.427 170 A N 2.186 124.944 122.820 -0.103 0.000 1.865 170 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 170 A C 2.563 180.008 177.584 -0.231 0.000 1.191 170 A CA 1.852 53.825 52.037 -0.108 0.000 0.623 170 A CB -0.834 18.057 19.000 -0.182 0.000 0.826 170 A HN 0.497 nan 8.150 nan 0.000 0.444 171 R N -1.152 119.145 120.500 -0.338 0.000 2.115 171 R HA -0.208 4.132 4.340 -0.001 0.000 0.239 171 R C 2.466 178.209 176.300 -0.929 0.000 1.133 171 R CA 2.115 57.846 56.100 -0.616 0.000 0.935 171 R CB -0.323 29.651 30.300 -0.543 0.000 0.853 171 R HN 0.370 nan 8.270 nan 0.000 0.433 172 R N -0.412 119.768 120.500 -0.532 0.000 2.091 172 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 172 R C 1.945 178.199 176.300 -0.077 0.000 1.136 172 R CA 1.541 57.475 56.100 -0.275 0.000 0.959 172 R CB -0.673 29.612 30.300 -0.024 0.000 0.856 172 R HN 0.214 nan 8.270 nan 0.000 0.437 173 F N 0.215 120.103 119.950 -0.104 0.000 2.234 173 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 173 F C 2.015 177.881 175.800 0.110 0.000 1.087 173 F CA 1.177 59.230 58.000 0.088 0.000 1.340 173 F CB -0.241 38.890 39.000 0.219 0.000 1.031 173 F HN 0.057 nan 8.300 nan 0.000 0.500 174 A N -0.915 121.903 122.820 -0.003 0.000 1.968 174 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 174 A C 2.067 179.719 177.584 0.112 0.000 1.169 174 A CA 1.271 53.295 52.037 -0.020 0.000 0.638 174 A CB -1.341 17.506 19.000 -0.255 0.000 0.812 174 A HN 0.584 nan 8.150 nan 0.000 0.446 175 Y N -1.344 118.950 120.300 -0.011 0.000 2.200 175 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 175 Y C 2.353 178.234 175.900 -0.032 0.000 1.137 175 Y CA 0.551 58.628 58.100 -0.038 0.000 1.163 175 Y CB -0.165 38.283 38.460 -0.021 0.000 0.988 175 Y HN 0.355 nan 8.280 nan 0.000 0.518 176 L N 0.015 121.306 121.223 0.115 0.000 1.970 176 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 176 L C 2.228 179.121 176.870 0.038 0.000 1.071 176 L CA 1.653 56.500 54.840 0.011 0.000 0.751 176 L CB -1.274 40.693 42.059 -0.154 0.000 0.889 176 L HN 0.202 nan 8.230 nan 0.000 0.432 177 F N -0.670 119.179 119.950 -0.168 0.000 2.085 177 F HA -0.340 4.187 4.527 -0.001 0.000 0.299 177 F C 2.309 178.192 175.800 0.138 0.000 1.096 177 F CA 2.274 60.273 58.000 -0.002 0.000 1.227 177 F CB -0.623 38.451 39.000 0.124 0.000 0.983 177 F HN -0.024 nan 8.300 nan 0.000 0.482 178 V N 0.655 120.664 119.914 0.159 0.000 2.255 178 V HA -0.401 3.718 4.120 -0.001 0.000 0.247 178 V C 1.966 178.050 176.094 -0.017 0.000 1.051 178 V CA 2.579 64.820 62.300 -0.099 0.000 1.018 178 V CB -0.967 30.658 31.823 -0.329 0.000 0.641 178 V HN 0.441 nan 8.190 nan 0.000 0.445 179 N N -0.082 118.619 118.700 0.001 0.000 2.104 179 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 179 N C 1.804 177.346 175.510 0.054 0.000 1.024 179 N CA 1.586 54.637 53.050 0.002 0.000 0.853 179 N CB -0.273 38.230 38.487 0.027 0.000 1.008 179 N HN 0.413 nan 8.380 nan 0.000 0.424 180 I N 0.936 121.572 120.570 0.111 0.000 2.394 180 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 180 I C 1.740 178.023 176.117 0.277 0.000 1.136 180 I CA 0.860 62.287 61.300 0.212 0.000 1.425 180 I CB -0.094 38.058 38.000 0.254 0.000 1.079 180 I HN 0.237 nan 8.210 nan 0.000 0.425 181 N N -0.071 118.737 118.700 0.180 0.000 2.387 181 N HA -0.004 4.735 4.740 -0.001 0.000 0.176 181 N C 1.381 177.069 175.510 0.296 0.000 1.022 181 N CA 1.403 54.623 53.050 0.284 0.000 0.883 181 N CB 0.580 39.158 38.487 0.152 0.000 1.019 181 N HN 0.284 nan 8.380 nan 0.000 0.435 182 V N -1.400 118.603 119.914 0.149 0.000 3.276 182 V HA 0.197 4.316 4.120 -0.001 0.000 0.319 182 V C 0.574 176.634 176.094 -0.057 0.000 1.427 182 V CA 0.184 62.530 62.300 0.076 0.000 1.102 182 V CB -0.579 31.404 31.823 0.266 0.000 1.020 182 V HN 0.248 nan 8.190 nan 0.000 0.456 183 T N -0.638 113.799 114.554 -0.194 0.000 3.580 183 T HA -0.208 4.142 4.350 -0.001 0.000 0.376 183 T C 0.273 174.860 174.700 -0.189 0.000 0.765 183 T CA 1.193 63.130 62.100 -0.270 0.000 1.870 183 T CB -2.885 65.662 68.868 -0.536 0.000 1.788 183 T HN 1.890 nan 8.240 nan 0.000 0.692 184 S N -2.247 113.337 115.700 -0.194 0.000 2.656 184 S HA 0.709 5.178 4.470 -0.001 0.000 0.273 184 S C -1.264 173.156 174.600 -0.300 0.000 1.168 184 S CA -1.371 56.641 58.200 -0.314 0.000 0.817 184 S CB 1.697 64.493 63.200 -0.672 0.000 1.146 184 S HN 0.233 nan 8.310 nan 0.000 0.475 185 E N 1.869 121.834 120.200 -0.391 0.000 2.313 185 E HA 0.318 4.668 4.350 -0.001 0.000 0.276 185 E C -1.684 174.671 176.600 -0.408 0.000 1.031 185 E CA -2.490 53.690 56.400 -0.366 0.000 0.857 185 E CB 0.772 30.212 29.700 -0.433 0.000 1.040 185 E HN 0.356 nan 8.360 nan 0.000 0.408 186 P HA -0.193 nan 4.420 nan 0.000 0.218 186 P C 1.070 178.252 177.300 -0.196 0.000 1.146 186 P CA 1.452 64.402 63.100 -0.250 0.000 0.813 186 P CB -0.083 31.494 31.700 -0.205 0.000 0.778 187 H N -0.275 118.678 119.070 -0.194 0.000 2.546 187 H HA 0.102 4.658 4.556 -0.001 0.000 0.277 187 H C 1.051 176.330 175.328 -0.083 0.000 1.004 187 H CA 0.718 56.689 56.048 -0.128 0.000 1.231 187 H CB -0.458 29.223 29.762 -0.134 0.000 1.382 187 H HN 0.216 nan 8.280 nan 0.000 0.580 188 E N 1.224 121.110 120.200 -0.523 0.000 2.385 188 E HA 0.079 4.429 4.350 -0.001 0.000 0.194 188 E C 0.606 177.116 176.600 -0.151 0.000 1.013 188 E CA 0.315 56.489 56.400 -0.376 0.000 0.866 188 E CB 0.902 30.217 29.700 -0.643 0.000 0.832 188 E HN 0.380 nan 8.360 nan 0.000 0.500 189 V N -1.455 118.408 119.914 -0.084 0.000 2.715 189 V HA 0.427 4.547 4.120 -0.001 0.000 0.310 189 V C -0.015 176.243 176.094 0.272 0.000 1.054 189 V CA -1.230 61.159 62.300 0.148 0.000 0.928 189 V CB 1.895 33.871 31.823 0.255 0.000 1.007 189 V HN -0.083 nan 8.190 nan 0.000 0.437 190 S N 2.889 118.834 115.700 0.410 0.000 2.537 190 S HA 0.411 4.880 4.470 -0.001 0.000 0.286 190 S C 1.531 176.406 174.600 0.458 0.000 1.299 190 S CA 0.160 58.603 58.200 0.406 0.000 1.067 190 S CB 0.821 64.305 63.200 0.474 0.000 0.864 190 S HN 1.736 nan 8.310 nan 0.000 0.494 191 A N 5.201 128.210 122.820 0.315 0.000 1.978 191 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 191 A C 1.957 179.728 177.584 0.312 0.000 1.170 191 A CA 1.698 53.894 52.037 0.265 0.000 0.636 191 A CB -0.740 18.322 19.000 0.104 0.000 0.810 191 A HN 0.894 nan 8.150 nan 0.000 0.448 192 L N -1.616 119.841 121.223 0.389 0.000 1.976 192 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 192 L C 2.213 179.324 176.870 0.402 0.000 1.071 192 L CA 2.515 57.615 54.840 0.433 0.000 0.746 192 L CB -0.954 41.347 42.059 0.403 0.000 0.890 192 L HN 0.640 nan 8.230 nan 0.000 0.432 193 W N -0.617 120.832 121.300 0.249 0.000 2.358 193 W HA -0.289 4.371 4.660 0.000 0.000 0.303 193 W C 2.347 179.130 176.519 0.440 0.000 1.208 193 W CA 1.962 59.468 57.345 0.268 0.000 1.274 193 W CB -0.619 28.961 29.460 0.200 0.000 1.138 193 W HN 0.298 nan 8.180 nan 0.000 0.515 194 F N 0.609 120.663 119.950 0.174 0.000 2.146 194 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 194 F C 2.130 177.890 175.800 -0.066 0.000 1.096 194 F CA 2.026 59.938 58.000 -0.147 0.000 1.275 194 F CB -0.681 38.361 39.000 0.071 0.000 1.008 194 F HN -0.203 nan 8.300 nan 0.000 0.480 195 L N -1.242 120.011 121.223 0.050 0.000 2.127 195 L HA -0.239 4.101 4.340 -0.001 0.000 0.211 195 L C 2.270 179.079 176.870 -0.103 0.000 1.089 195 L CA 1.703 56.514 54.840 -0.049 0.000 0.757 195 L CB -0.942 41.113 42.059 -0.006 0.000 0.899 195 L HN 0.456 nan 8.230 nan 0.000 0.434 196 W N -0.135 121.043 121.300 -0.204 0.000 2.407 196 W HA -0.258 4.402 4.660 -0.001 0.000 0.305 196 W C 2.630 178.947 176.519 -0.336 0.000 1.196 196 W CA 1.244 58.459 57.345 -0.217 0.000 1.311 196 W CB -0.577 28.788 29.460 -0.158 0.000 1.135 196 W HN 0.067 nan 8.180 nan 0.000 0.514 197 Y N 0.583 120.459 120.300 -0.707 0.000 2.128 197 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 197 Y C 2.364 177.749 175.900 -0.858 0.000 1.154 197 Y CA 2.940 60.456 58.100 -0.974 0.000 1.149 197 Y CB -0.793 37.030 38.460 -1.062 0.000 0.976 197 Y HN -0.155 nan 8.280 nan 0.000 0.505 198 V N 0.882 120.428 119.914 -0.613 0.000 2.307 198 V HA -0.302 3.817 4.120 -0.001 0.000 0.245 198 V C 2.471 178.266 176.094 -0.499 0.000 1.045 198 V CA 2.199 64.225 62.300 -0.457 0.000 1.024 198 V CB -0.675 30.974 31.823 -0.289 0.000 0.651 198 V HN 0.352 nan 8.190 nan 0.000 0.449 199 K N 0.804 120.918 120.400 -0.477 0.000 2.034 199 K HA -0.316 4.004 4.320 -0.001 0.000 0.214 199 K C 2.145 178.365 176.600 -0.633 0.000 1.051 199 K CA 2.520 58.538 56.287 -0.449 0.000 0.931 199 K CB -0.175 32.117 32.500 -0.346 0.000 0.715 199 K HN 0.711 nan 8.250 nan 0.000 0.446 200 Q N -0.696 118.534 119.800 -0.949 0.000 2.472 200 Q HA -0.015 4.325 4.340 -0.001 0.000 0.208 200 Q C 1.325 176.658 176.000 -1.112 0.000 0.958 200 Q CA 1.034 56.247 55.803 -0.982 0.000 0.932 200 Q CB -0.267 27.702 28.738 -1.281 0.000 1.007 200 Q HN 0.188 nan 8.270 nan 0.000 0.508 201 C N 0.321 118.881 119.300 -1.233 0.000 2.693 201 C HA 0.637 5.096 4.460 -0.001 0.000 0.286 201 C C 1.557 175.726 174.990 -1.369 0.000 1.277 201 C CA 0.132 58.032 59.018 -1.862 0.000 1.705 201 C CB -0.953 25.890 27.740 -1.496 0.000 1.879 201 C HN 0.849 nan 8.230 nan 0.000 0.607 202 G N 0.057 108.377 108.800 -0.800 0.000 2.195 202 G HA2 0.254 4.214 3.960 -0.001 0.000 0.224 202 G HA3 0.254 4.214 3.960 -0.001 0.000 0.224 202 G C 0.498 175.247 174.900 -0.251 0.000 0.990 202 G CA 0.016 44.859 45.100 -0.427 0.000 0.639 202 G HN 1.682 nan 8.290 nan 0.000 0.514 203 G N -1.919 106.717 108.800 -0.273 0.000 2.592 203 G HA2 0.319 4.279 3.960 -0.001 0.000 0.684 203 G HA3 0.319 4.279 3.960 -0.001 0.000 0.684 203 G C 0.983 175.881 174.900 -0.003 0.000 1.291 203 G CA 1.005 46.035 45.100 -0.118 0.000 0.891 203 G HN 1.812 nan 8.290 nan 0.000 0.544 204 T N -2.904 111.706 114.554 0.094 0.000 2.746 204 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 204 T C 2.349 177.244 174.700 0.326 0.000 1.039 204 T CA 2.884 65.129 62.100 0.241 0.000 1.142 204 T CB -0.741 68.162 68.868 0.058 0.000 0.866 204 T HN 0.941 nan 8.240 nan 0.000 0.444 205 T N 1.415 116.122 114.554 0.255 0.000 2.737 205 T HA -0.008 4.342 4.350 -0.001 0.000 0.265 205 T C 2.111 176.925 174.700 0.190 0.000 1.038 205 T CA 1.416 63.693 62.100 0.295 0.000 1.144 205 T CB -0.304 68.692 68.868 0.213 0.000 0.866 205 T HN 0.316 nan 8.240 nan 0.000 0.434 206 R N 0.965 121.536 120.500 0.118 0.000 2.081 206 R HA 0.123 4.463 4.340 -0.001 0.000 0.235 206 R C 2.222 178.619 176.300 0.162 0.000 1.131 206 R CA 1.125 57.288 56.100 0.106 0.000 0.960 206 R CB -0.805 29.524 30.300 0.049 0.000 0.856 206 R HN 0.444 nan 8.270 nan 0.000 0.436 207 I N -0.693 119.956 120.570 0.131 0.000 2.493 207 I HA -0.176 3.993 4.170 -0.001 0.000 0.254 207 I C 1.077 177.337 176.117 0.238 0.000 1.160 207 I CA 1.019 62.423 61.300 0.173 0.000 1.445 207 I CB 0.070 38.116 38.000 0.078 0.000 1.086 207 I HN 0.225 nan 8.210 nan 0.000 0.433 208 F N -0.001 119.962 119.950 0.022 0.000 2.717 208 F HA 0.277 4.803 4.527 -0.001 0.000 0.295 208 F C 1.384 177.089 175.800 -0.159 0.000 1.117 208 F CA -0.219 57.725 58.000 -0.093 0.000 1.361 208 F CB 0.202 39.099 39.000 -0.171 0.000 1.112 208 F HN -0.195 nan 8.300 nan 0.000 0.594 209 S N -0.194 115.470 115.700 -0.060 0.000 2.617 209 S HA 0.315 4.784 4.470 -0.001 0.000 0.269 209 S C 1.037 175.528 174.600 -0.183 0.000 1.292 209 S CA -0.520 57.605 58.200 -0.124 0.000 1.010 209 S CB 2.065 65.256 63.200 -0.015 0.000 0.944 209 S HN -0.021 nan 8.310 nan 0.000 0.536 210 V N 1.413 121.209 119.914 -0.196 0.000 2.365 210 V HA 0.004 4.123 4.120 -0.001 0.000 0.232 210 V C 0.918 176.931 176.094 -0.134 0.000 1.065 210 V CA 0.783 62.959 62.300 -0.206 0.000 1.054 210 V CB -0.917 30.770 31.823 -0.227 0.000 0.685 210 V HN 0.843 nan 8.190 nan 0.000 0.480 211 T N 2.483 116.980 114.554 -0.096 0.000 2.822 211 T HA 0.014 4.364 4.350 -0.001 0.000 0.288 211 T C 0.825 175.499 174.700 -0.042 0.000 0.991 211 T CA 1.147 63.211 62.100 -0.059 0.000 1.176 211 T CB -0.476 68.371 68.868 -0.036 0.000 0.951 211 T HN 0.582 nan 8.240 nan 0.000 0.526 212 N N 0.798 119.473 118.700 -0.041 0.000 2.741 212 N HA -0.147 4.592 4.740 -0.001 0.000 0.251 212 N C 0.170 175.676 175.510 -0.006 0.000 1.112 212 N CA 1.431 54.468 53.050 -0.021 0.000 0.750 212 N CB -1.058 37.425 38.487 -0.008 0.000 1.119 212 N HN 0.961 nan 8.380 nan 0.000 0.561 213 G N -3.123 105.657 108.800 -0.032 0.000 3.022 213 G HA2 0.589 4.548 3.960 -0.001 0.000 0.284 213 G HA3 0.589 4.548 3.960 -0.001 0.000 0.284 213 G C 0.911 175.772 174.900 -0.064 0.000 1.375 213 G CA -0.058 45.041 45.100 -0.002 0.000 0.902 213 G HN 0.248 nan 8.290 nan 0.000 0.538 214 G N -1.167 107.623 108.800 -0.016 0.000 2.534 214 G HA2 0.071 4.030 3.960 -0.001 0.000 0.217 214 G HA3 0.071 4.030 3.960 -0.001 0.000 0.217 214 G C 1.124 175.913 174.900 -0.185 0.000 1.128 214 G CA 0.742 45.748 45.100 -0.157 0.000 0.784 214 G HN 0.403 nan 8.290 nan 0.000 0.542 215 Q N -0.410 119.261 119.800 -0.216 0.000 2.188 215 Q HA 0.251 4.591 4.340 -0.001 0.000 0.212 215 Q C 1.697 177.505 176.000 -0.319 0.000 0.846 215 Q CA -0.152 55.422 55.803 -0.381 0.000 0.989 215 Q CB 0.688 29.093 28.738 -0.555 0.000 1.114 215 Q HN 0.609 nan 8.270 nan 0.000 0.488 216 E N 0.465 120.533 120.200 -0.220 0.000 2.153 216 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 216 E C 0.002 176.493 176.600 -0.182 0.000 0.988 216 E CA 0.773 57.065 56.400 -0.181 0.000 0.811 216 E CB 0.430 30.043 29.700 -0.145 0.000 0.746 216 E HN 0.126 nan 8.360 nan 0.000 0.466 217 R N -0.982 119.395 120.500 -0.205 0.000 2.764 217 R HA 0.452 4.791 4.340 -0.001 0.000 0.270 217 R C -1.108 174.972 176.300 -0.367 0.000 1.014 217 R CA -0.737 55.188 56.100 -0.292 0.000 0.904 217 R CB 2.011 32.135 30.300 -0.292 0.000 1.236 217 R HN -0.174 nan 8.270 nan 0.000 0.466 218 K N 0.594 120.610 120.400 -0.639 0.000 2.466 218 K HA 0.473 4.793 4.320 -0.001 0.000 0.260 218 K C -1.264 174.945 176.600 -0.652 0.000 1.011 218 K CA -0.683 55.185 56.287 -0.698 0.000 0.871 218 K CB 1.642 33.729 32.500 -0.689 0.000 1.404 218 K HN 0.247 nan 8.250 nan 0.000 0.450 219 F N 0.892 120.781 119.950 -0.102 0.000 2.404 219 F HA 0.254 4.780 4.527 -0.001 0.000 0.339 219 F C 0.317 176.258 175.800 0.234 0.000 1.105 219 F CA -1.116 56.908 58.000 0.039 0.000 1.087 219 F CB 1.349 40.349 39.000 -0.000 0.000 1.143 219 F HN -0.020 nan 8.300 nan 0.000 0.491 220 V N 3.102 123.295 119.914 0.465 0.000 2.479 220 V HA 0.305 4.425 4.120 -0.001 0.000 0.281 220 V C 0.843 176.933 176.094 -0.007 0.000 1.031 220 V CA 0.932 63.423 62.300 0.318 0.000 1.038 220 V CB 0.209 32.154 31.823 0.204 0.000 0.981 220 V HN 1.100 nan 8.190 nan 0.000 0.478 221 G N 3.412 111.927 108.800 -0.475 0.000 2.195 221 G HA2 0.142 4.102 3.960 -0.001 0.000 0.246 221 G HA3 0.142 4.102 3.960 -0.001 0.000 0.246 221 G C 0.759 175.254 174.900 -0.675 0.000 0.984 221 G CA -0.118 44.334 45.100 -1.080 0.000 0.633 221 G HN 2.363 nan 8.290 nan 0.000 0.525 222 G N -1.532 107.206 108.800 -0.104 0.000 2.617 222 G HA2 0.383 4.343 3.960 -0.001 0.000 0.686 222 G HA3 0.383 4.343 3.960 -0.001 0.000 0.686 222 G C 0.725 175.711 174.900 0.142 0.000 1.214 222 G CA 0.821 46.009 45.100 0.147 0.000 0.796 222 G HN 1.868 nan 8.290 nan 0.000 0.654 223 S N -0.169 115.664 115.700 0.223 0.000 2.527 223 S HA 0.219 4.689 4.470 -0.001 0.000 0.222 223 S C 2.463 177.088 174.600 0.041 0.000 0.985 223 S CA 1.388 59.697 58.200 0.182 0.000 0.921 223 S CB 0.283 63.676 63.200 0.322 0.000 0.772 223 S HN 2.120 nan 8.310 nan 0.000 0.529 224 G N 1.907 110.760 108.800 0.089 0.000 2.450 224 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.220 224 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.220 224 G C 1.459 176.367 174.900 0.013 0.000 1.130 224 G CA 0.721 45.877 45.100 0.094 0.000 0.760 224 G HN 0.652 nan 8.290 nan 0.000 0.557 225 Q N -0.146 119.627 119.800 -0.045 0.000 2.364 225 Q HA -0.015 4.325 4.340 -0.001 0.000 0.209 225 Q C 2.645 178.561 176.000 -0.140 0.000 0.977 225 Q CA 0.716 56.461 55.803 -0.096 0.000 0.885 225 Q CB -0.153 28.501 28.738 -0.140 0.000 0.941 225 Q HN 0.425 nan 8.270 nan 0.000 0.464 226 V N 0.149 119.951 119.914 -0.187 0.000 2.358 226 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 226 V C 2.072 178.103 176.094 -0.105 0.000 1.047 226 V CA 1.987 64.168 62.300 -0.199 0.000 1.035 226 V CB -0.244 31.435 31.823 -0.240 0.000 0.658 226 V HN 0.288 nan 8.190 nan 0.000 0.452 227 S N -0.875 114.786 115.700 -0.065 0.000 2.406 227 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 227 S C 1.866 176.444 174.600 -0.038 0.000 1.030 227 S CA 0.940 59.115 58.200 -0.040 0.000 0.958 227 S CB -0.099 63.092 63.200 -0.016 0.000 0.811 227 S HN 0.674 nan 8.310 nan 0.000 0.489 228 E N 1.269 121.450 120.200 -0.031 0.000 2.085 228 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 228 E C 2.245 178.822 176.600 -0.038 0.000 0.994 228 E CA 0.986 57.371 56.400 -0.026 0.000 0.801 228 E CB -0.083 29.608 29.700 -0.014 0.000 0.743 228 E HN 0.342 nan 8.360 nan 0.000 0.453 229 R N 0.093 120.561 120.500 -0.053 0.000 2.148 229 R HA 0.002 4.342 4.340 -0.001 0.000 0.223 229 R C 2.259 178.529 176.300 -0.049 0.000 1.088 229 R CA 0.738 56.806 56.100 -0.053 0.000 0.985 229 R CB -0.097 30.162 30.300 -0.068 0.000 0.880 229 R HN 0.213 nan 8.270 nan 0.000 0.451 230 I N 0.624 121.163 120.570 -0.052 0.000 2.353 230 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 230 I C 2.609 178.700 176.117 -0.044 0.000 1.119 230 I CA 0.915 62.188 61.300 -0.047 0.000 1.417 230 I CB -0.095 37.877 38.000 -0.047 0.000 1.078 230 I HN 0.163 nan 8.210 nan 0.000 0.421 231 M N 0.799 120.373 119.600 -0.044 0.000 2.159 231 M HA -0.224 4.256 4.480 -0.001 0.000 0.263 231 M C 1.590 177.867 176.300 -0.038 0.000 1.063 231 M CA 1.896 57.169 55.300 -0.045 0.000 1.110 231 M CB -0.183 32.390 32.600 -0.044 0.000 1.374 231 M HN 0.100 nan 8.290 nan 0.000 0.411 232 D N 1.035 121.414 120.400 -0.033 0.000 2.106 232 D HA -0.179 4.460 4.640 -0.001 0.000 0.191 232 D C 2.050 178.334 176.300 -0.026 0.000 0.997 232 D CA 1.646 55.630 54.000 -0.028 0.000 0.834 232 D CB -0.557 40.227 40.800 -0.028 0.000 0.956 232 D HN 0.440 nan 8.370 nan 0.000 0.448 233 L N 0.138 121.343 121.223 -0.029 0.000 2.131 233 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 233 L C 2.332 179.188 176.870 -0.023 0.000 1.092 233 L CA 0.595 55.420 54.840 -0.025 0.000 0.759 233 L CB -0.295 41.747 42.059 -0.027 0.000 0.903 233 L HN 0.038 nan 8.230 nan 0.000 0.435 234 L N -0.782 120.423 121.223 -0.030 0.000 2.554 234 L HA 0.110 4.450 4.340 -0.001 0.000 0.226 234 L C 1.770 178.623 176.870 -0.028 0.000 1.137 234 L CA 0.310 55.131 54.840 -0.032 0.000 0.863 234 L CB -1.024 41.005 42.059 -0.050 0.000 0.985 234 L HN 0.431 nan 8.230 nan 0.000 0.451 235 G N 2.306 111.091 108.800 -0.025 0.000 2.672 235 G HA2 -0.468 3.492 3.960 -0.001 0.000 0.324 235 G HA3 -0.468 3.492 3.960 -0.001 0.000 0.324 235 G C 0.516 175.399 174.900 -0.028 0.000 1.286 235 G CA 0.765 45.854 45.100 -0.020 0.000 1.004 235 G HN 0.572 nan 8.290 nan 0.000 0.548 236 D N 0.534 120.924 120.400 -0.017 0.000 2.336 236 D HA 0.093 4.733 4.640 -0.001 0.000 0.229 236 D C 1.818 178.089 176.300 -0.047 0.000 1.061 236 D CA 0.916 54.902 54.000 -0.024 0.000 0.875 236 D CB -0.074 40.728 40.800 0.003 0.000 0.904 236 D HN 0.430 nan 8.370 nan 0.000 0.525 237 Q N 0.209 119.979 119.800 -0.050 0.000 2.466 237 Q HA 0.121 4.461 4.340 -0.001 0.000 0.210 237 Q C -0.134 175.749 176.000 -0.196 0.000 0.961 237 Q CA 0.141 55.882 55.803 -0.103 0.000 0.953 237 Q CB 0.723 29.432 28.738 -0.048 0.000 1.011 237 Q HN 0.244 nan 8.270 nan 0.000 0.516 238 V N 1.170 120.984 119.914 -0.167 0.000 2.483 238 V HA 0.289 4.408 4.120 -0.001 0.000 0.297 238 V C -0.267 175.707 176.094 -0.200 0.000 1.027 238 V CA -0.737 61.450 62.300 -0.189 0.000 0.855 238 V CB 2.048 33.795 31.823 -0.127 0.000 0.995 238 V HN -0.044 nan 8.190 nan 0.000 0.424 239 K N 5.369 125.599 120.400 -0.283 0.000 2.293 239 K HA 0.644 4.963 4.320 -0.001 0.000 0.267 239 K C -0.704 175.803 176.600 -0.155 0.000 1.010 239 K CA -0.418 55.689 56.287 -0.301 0.000 0.875 239 K CB 1.554 33.658 32.500 -0.659 0.000 1.106 239 K HN 0.522 nan 8.250 nan 0.000 0.450 240 L N 2.097 123.298 121.223 -0.036 0.000 2.479 240 L HA 0.209 4.548 4.340 -0.001 0.000 0.249 240 L C 0.610 177.554 176.870 0.122 0.000 1.178 240 L CA -0.727 54.116 54.840 0.004 0.000 0.811 240 L CB 0.283 42.332 42.059 -0.017 0.000 1.187 240 L HN 0.768 nan 8.230 nan 0.000 0.480 241 N N 0.675 119.378 118.700 0.005 0.000 2.716 241 N HA -0.220 4.520 4.740 -0.001 0.000 0.250 241 N C -0.383 175.035 175.510 -0.153 0.000 1.033 241 N CA 0.751 53.763 53.050 -0.064 0.000 0.727 241 N CB -1.324 37.123 38.487 -0.066 0.000 0.950 241 N HN 0.637 nan 8.380 nan 0.000 0.541 242 H N -0.960 118.019 119.070 -0.153 0.000 2.448 242 H HA 0.210 4.765 4.556 -0.000 0.000 0.237 242 H C -2.452 172.771 175.328 -0.176 0.000 1.391 242 H CA -1.283 54.685 56.048 -0.134 0.000 1.477 242 H CB 1.227 30.909 29.762 -0.135 0.000 1.520 242 H HN 0.056 nan 8.280 nan 0.000 0.502 243 P HA -0.034 nan 4.420 nan 0.000 0.271 243 P C 0.391 177.654 177.300 -0.062 0.000 1.233 243 P CA -0.085 62.919 63.100 -0.161 0.000 0.764 243 P CB 1.020 32.633 31.700 -0.146 0.000 0.825 244 V N 4.073 123.953 119.914 -0.056 0.000 2.555 244 V HA 0.089 4.209 4.120 -0.001 0.000 0.286 244 V C 1.569 177.641 176.094 -0.037 0.000 1.044 244 V CA 0.861 63.142 62.300 -0.031 0.000 1.026 244 V CB 0.583 32.373 31.823 -0.055 0.000 0.981 244 V HN 0.721 nan 8.190 nan 0.000 0.480 245 T N 0.217 114.779 114.554 0.012 0.000 2.955 245 T HA 0.261 4.610 4.350 -0.001 0.000 0.251 245 T C 0.440 175.047 174.700 -0.154 0.000 1.002 245 T CA 0.125 62.223 62.100 -0.003 0.000 0.970 245 T CB 0.188 69.158 68.868 0.170 0.000 1.091 245 T HN 0.661 nan 8.240 nan 0.000 0.495 246 H N -0.073 118.968 119.070 -0.048 0.000 2.894 246 H HA 0.649 5.204 4.556 -0.001 0.000 0.367 246 H C -1.717 173.552 175.328 -0.098 0.000 1.144 246 H CA -0.651 55.366 56.048 -0.050 0.000 1.180 246 H CB 2.714 32.501 29.762 0.041 0.000 1.758 246 H HN 0.003 nan 8.280 nan 0.000 0.541 247 V N 2.634 122.506 119.914 -0.070 0.000 2.623 247 V HA 0.145 4.265 4.120 -0.001 0.000 0.304 247 V C -0.678 175.488 176.094 0.121 0.000 1.054 247 V CA -0.649 61.653 62.300 0.004 0.000 0.882 247 V CB 2.216 33.994 31.823 -0.074 0.000 1.002 247 V HN 0.705 nan 8.190 nan 0.000 0.424 248 D N 4.117 124.601 120.400 0.140 0.000 2.476 248 D HA 0.303 4.943 4.640 -0.001 0.000 0.251 248 D C 0.143 176.507 176.300 0.107 0.000 1.291 248 D CA -0.395 53.687 54.000 0.135 0.000 0.939 248 D CB 2.069 42.942 40.800 0.122 0.000 1.221 248 D HN 0.705 nan 8.370 nan 0.000 0.567 249 Q N 1.870 121.731 119.800 0.101 0.000 2.206 249 Q HA 0.277 4.617 4.340 -0.001 0.000 0.265 249 Q C 0.112 176.137 176.000 0.042 0.000 0.866 249 Q CA -0.425 55.414 55.803 0.061 0.000 1.073 249 Q CB 0.500 29.269 28.738 0.052 0.000 1.165 249 Q HN 0.079 nan 8.270 nan 0.000 0.465 250 S N 0.303 116.033 115.700 0.049 0.000 2.399 250 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 250 S C 1.003 175.615 174.600 0.021 0.000 1.022 250 S CA 1.045 59.266 58.200 0.035 0.000 0.983 250 S CB 0.098 63.321 63.200 0.038 0.000 0.803 250 S HN 0.641 nan 8.310 nan 0.000 0.480 251 S N -0.241 115.469 115.700 0.018 0.000 2.806 251 S HA 0.351 4.820 4.470 -0.001 0.000 0.315 251 S C 0.003 174.602 174.600 -0.002 0.000 1.127 251 S CA -0.696 57.509 58.200 0.008 0.000 0.918 251 S CB 1.068 64.273 63.200 0.010 0.000 1.240 251 S HN -0.039 nan 8.310 nan 0.000 0.552 252 D N 0.795 121.190 120.400 -0.008 0.000 2.277 252 D HA 0.106 4.746 4.640 -0.001 0.000 0.208 252 D C -0.129 176.155 176.300 -0.026 0.000 0.962 252 D CA 0.721 54.707 54.000 -0.023 0.000 0.865 252 D CB -0.325 40.461 40.800 -0.023 0.000 0.939 252 D HN 0.539 nan 8.370 nan 0.000 0.510 253 N N 0.586 119.284 118.700 -0.003 0.000 2.419 253 N HA 0.231 4.971 4.740 -0.001 0.000 0.264 253 N C -0.164 175.362 175.510 0.027 0.000 1.031 253 N CA -0.385 52.672 53.050 0.013 0.000 0.951 253 N CB 1.758 40.262 38.487 0.028 0.000 1.101 253 N HN -0.049 nan 8.380 nan 0.000 0.488 254 I N 3.185 123.774 120.570 0.031 0.000 2.588 254 I HA 0.106 4.276 4.170 -0.001 0.000 0.283 254 I C 0.081 176.258 176.117 0.101 0.000 1.119 254 I CA 0.062 61.397 61.300 0.059 0.000 1.419 254 I CB 0.500 38.532 38.000 0.054 0.000 1.394 254 I HN 0.347 nan 8.210 nan 0.000 0.562 255 I N 6.786 127.424 120.570 0.114 0.000 2.378 255 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 255 I C -0.333 175.890 176.117 0.177 0.000 0.992 255 I CA -0.520 60.870 61.300 0.151 0.000 1.154 255 I CB 1.490 39.569 38.000 0.131 0.000 1.315 255 I HN 0.297 nan 8.210 nan 0.000 0.448 256 I N 5.593 126.294 120.570 0.219 0.000 2.441 256 I HA 0.406 4.576 4.170 -0.001 0.000 0.295 256 I C -0.060 176.182 176.117 0.209 0.000 0.994 256 I CA -0.494 60.925 61.300 0.198 0.000 1.144 256 I CB 1.609 39.722 38.000 0.187 0.000 1.314 256 I HN 0.653 nan 8.210 nan 0.000 0.445 257 E N 3.887 124.176 120.200 0.149 0.000 2.222 257 E HA 0.507 4.857 4.350 -0.001 0.000 0.267 257 E C -0.755 175.879 176.600 0.056 0.000 0.884 257 E CA -0.426 55.987 56.400 0.022 0.000 0.764 257 E CB 2.006 31.672 29.700 -0.057 0.000 1.169 257 E HN 0.749 nan 8.360 nan 0.000 0.413 258 T N 0.802 115.362 114.554 0.011 0.000 2.923 258 T HA 0.193 4.542 4.350 -0.001 0.000 0.281 258 T C 1.045 175.678 174.700 -0.112 0.000 0.995 258 T CA -0.788 61.322 62.100 0.016 0.000 0.985 258 T CB 0.930 69.874 68.868 0.126 0.000 1.114 258 T HN 0.449 nan 8.240 nan 0.000 0.548 259 L N 1.164 122.305 121.223 -0.136 0.000 2.201 259 L HA 0.063 4.403 4.340 -0.001 0.000 0.212 259 L C 1.822 178.438 176.870 -0.424 0.000 1.105 259 L CA 1.876 56.587 54.840 -0.213 0.000 0.775 259 L CB -1.066 40.924 42.059 -0.116 0.000 0.913 259 L HN 0.894 nan 8.230 nan 0.000 0.440 260 N N -2.620 115.879 118.700 -0.335 0.000 2.362 260 N HA -0.084 4.655 4.740 -0.001 0.000 0.204 260 N C -0.127 175.259 175.510 -0.206 0.000 1.166 260 N CA 0.290 53.172 53.050 -0.279 0.000 0.831 260 N CB -0.417 37.959 38.487 -0.185 0.000 1.008 260 N HN 0.482 nan 8.380 nan 0.000 0.472 261 H N -1.551 117.474 119.070 -0.076 0.000 3.047 261 H HA -0.160 4.395 4.556 -0.001 0.000 0.263 261 H C -0.711 174.460 175.328 -0.263 0.000 1.168 261 H CA 0.945 56.908 56.048 -0.141 0.000 1.152 261 H CB -1.853 27.895 29.762 -0.023 0.000 1.278 261 H HN 0.580 nan 8.280 nan 0.000 0.339 262 E N 1.550 121.666 120.200 -0.140 0.000 2.390 262 E HA 0.166 4.516 4.350 -0.001 0.000 0.261 262 E C 0.202 176.499 176.600 -0.505 0.000 1.076 262 E CA -0.111 56.194 56.400 -0.158 0.000 0.905 262 E CB 0.675 30.431 29.700 0.094 0.000 0.984 262 E HN 0.390 nan 8.360 nan 0.000 0.427 263 H N 1.711 120.657 119.070 -0.208 0.000 2.589 263 H HA 0.291 4.847 4.556 -0.001 0.000 0.351 263 H C -1.051 174.078 175.328 -0.333 0.000 1.074 263 H CA -0.517 55.441 56.048 -0.150 0.000 1.203 263 H CB 0.832 30.564 29.762 -0.052 0.000 1.558 263 H HN 0.460 nan 8.280 nan 0.000 0.522 264 Y N 0.418 120.888 120.300 0.283 0.000 2.524 264 Y HA 0.345 4.894 4.550 -0.001 0.000 0.344 264 Y C 0.376 176.407 175.900 0.219 0.000 1.012 264 Y CA -0.766 57.492 58.100 0.263 0.000 1.068 264 Y CB 2.205 40.744 38.460 0.132 0.000 1.249 264 Y HN 0.513 nan 8.280 nan 0.000 0.468 265 E N 1.216 121.636 120.200 0.367 0.000 2.343 265 E HA 0.757 5.107 4.350 -0.001 0.000 0.270 265 E C -1.411 175.343 176.600 0.257 0.000 0.895 265 E CA -0.832 55.713 56.400 0.242 0.000 0.767 265 E CB 2.406 32.203 29.700 0.161 0.000 1.248 265 E HN 0.793 nan 8.360 nan 0.000 0.440 266 C N -0.307 119.100 119.300 0.178 0.000 3.295 266 C HA 0.459 4.919 4.460 -0.001 0.000 0.341 266 C C 0.347 175.390 174.990 0.087 0.000 1.418 266 C CA -0.722 58.402 59.018 0.176 0.000 1.240 266 C CB 0.983 28.842 27.740 0.199 0.000 1.562 266 C HN 0.782 nan 8.230 nan 0.000 0.457 267 K N -0.825 119.616 120.400 0.069 0.000 2.323 267 K HA 0.379 4.698 4.320 -0.001 0.000 0.197 267 K C -0.691 175.704 176.600 -0.342 0.000 1.043 267 K CA 1.038 57.248 56.287 -0.129 0.000 0.997 267 K CB 0.098 32.530 32.500 -0.114 0.000 0.807 267 K HN 0.657 nan 8.250 nan 0.000 0.497 268 Y N -1.397 118.964 120.300 0.102 0.000 2.571 268 Y HA 0.459 5.009 4.550 -0.001 0.000 0.341 268 Y C -0.977 174.979 175.900 0.093 0.000 1.076 268 Y CA -1.332 56.843 58.100 0.126 0.000 1.029 268 Y CB 1.971 40.516 38.460 0.142 0.000 1.308 268 Y HN -0.466 nan 8.280 nan 0.000 0.461 269 V N 3.760 123.836 119.914 0.270 0.000 2.709 269 V HA 0.485 4.604 4.120 -0.001 0.000 0.308 269 V C -0.687 175.474 176.094 0.110 0.000 1.062 269 V CA -0.857 61.519 62.300 0.127 0.000 0.901 269 V CB 2.109 33.971 31.823 0.065 0.000 1.003 269 V HN 0.550 nan 8.190 nan 0.000 0.425 270 I N 3.386 123.981 120.570 0.043 0.000 2.330 270 I HA 0.345 4.514 4.170 -0.001 0.000 0.289 270 I C 0.099 176.183 176.117 -0.055 0.000 1.001 270 I CA -0.352 60.946 61.300 -0.003 0.000 1.193 270 I CB 1.293 39.293 38.000 0.000 0.000 1.345 270 I HN 0.678 nan 8.210 nan 0.000 0.461 271 N N 5.221 123.837 118.700 -0.140 0.000 2.420 271 N HA 0.365 5.105 4.740 -0.001 0.000 0.262 271 N C 0.087 175.628 175.510 0.051 0.000 1.144 271 N CA -0.037 52.985 53.050 -0.046 0.000 0.952 271 N CB 0.869 39.307 38.487 -0.081 0.000 1.081 271 N HN 0.752 nan 8.380 nan 0.000 0.480 272 A N 4.993 127.847 122.820 0.056 0.000 2.855 272 A HA 0.297 4.616 4.320 -0.001 0.000 0.301 272 A C -0.076 177.558 177.584 0.084 0.000 1.076 272 A CA -0.609 51.471 52.037 0.072 0.000 1.004 272 A CB -0.606 18.414 19.000 0.032 0.000 1.152 272 A HN 0.725 nan 8.150 nan 0.000 0.531 273 I N -3.439 117.198 120.570 0.113 0.000 2.892 273 I HA 0.743 4.913 4.170 -0.001 0.000 0.306 273 I C -2.889 173.303 176.117 0.126 0.000 1.078 273 I CA -2.995 58.369 61.300 0.107 0.000 1.032 273 I CB 2.375 40.433 38.000 0.096 0.000 1.229 273 I HN -0.100 nan 8.210 nan 0.000 0.435 274 P HA 0.308 nan 4.420 nan 0.000 0.274 274 P C -2.349 174.994 177.300 0.071 0.000 1.246 274 P CA -1.377 61.781 63.100 0.096 0.000 0.795 274 P CB -0.053 31.693 31.700 0.076 0.000 1.006 275 P HA -0.214 nan 4.420 nan 0.000 0.216 275 P C 1.769 179.046 177.300 -0.038 0.000 1.157 275 P CA 2.239 65.326 63.100 -0.021 0.000 0.880 275 P CB -0.564 31.074 31.700 -0.103 0.000 0.791 276 T N -1.450 113.069 114.554 -0.059 0.000 2.759 276 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 276 T C 1.598 176.282 174.700 -0.027 0.000 1.042 276 T CA 1.097 63.157 62.100 -0.067 0.000 1.140 276 T CB -0.690 68.129 68.868 -0.082 0.000 0.864 276 T HN -0.048 nan 8.240 nan 0.000 0.455 277 L N 0.097 121.330 121.223 0.016 0.000 2.209 277 L HA 0.036 4.376 4.340 -0.001 0.000 0.207 277 L C 2.918 179.823 176.870 0.058 0.000 1.094 277 L CA 1.156 56.021 54.840 0.042 0.000 0.790 277 L CB -1.078 41.032 42.059 0.085 0.000 0.932 277 L HN 0.240 nan 8.230 nan 0.000 0.447 278 T N 0.818 115.431 114.554 0.097 0.000 2.737 278 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 278 T C 1.965 176.770 174.700 0.174 0.000 1.040 278 T CA 1.456 63.672 62.100 0.193 0.000 1.142 278 T CB -0.248 68.756 68.868 0.226 0.000 0.861 278 T HN 0.439 nan 8.240 nan 0.000 0.456 279 A N 1.281 124.134 122.820 0.055 0.000 2.178 279 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 279 A C 2.071 179.626 177.584 -0.049 0.000 1.157 279 A CA 1.137 53.175 52.037 0.001 0.000 0.689 279 A CB -0.335 18.631 19.000 -0.058 0.000 0.787 279 A HN 0.554 nan 8.150 nan 0.000 0.465 280 K N -0.835 119.521 120.400 -0.073 0.000 2.354 280 K HA 0.308 4.628 4.320 -0.001 0.000 0.194 280 K C 0.017 176.405 176.600 -0.353 0.000 1.045 280 K CA -0.194 55.980 56.287 -0.188 0.000 1.026 280 K CB 0.325 32.747 32.500 -0.130 0.000 0.866 280 K HN 0.408 nan 8.250 nan 0.000 0.530 281 I N 2.986 123.388 120.570 -0.279 0.000 2.815 281 I HA -0.105 4.064 4.170 -0.001 0.000 0.291 281 I C 0.354 176.082 176.117 -0.649 0.000 1.209 281 I CA 0.264 61.248 61.300 -0.526 0.000 1.431 281 I CB 0.232 37.816 38.000 -0.693 0.000 1.351 281 I HN 0.160 nan 8.210 nan 0.000 0.585 282 H N 6.984 125.742 119.070 -0.520 0.000 2.820 282 H HA 0.262 4.818 4.556 -0.001 0.000 0.278 282 H C -0.663 174.471 175.328 -0.324 0.000 1.142 282 H CA -0.164 55.666 56.048 -0.364 0.000 1.346 282 H CB 0.156 29.593 29.762 -0.542 0.000 1.438 282 H HN 0.295 nan 8.280 nan 0.000 0.473 283 F N 3.574 123.556 119.950 0.053 0.000 2.394 283 F HA 0.314 4.841 4.527 -0.001 0.000 0.340 283 F C 1.072 176.923 175.800 0.084 0.000 1.105 283 F CA -0.706 57.335 58.000 0.069 0.000 1.124 283 F CB 1.114 40.143 39.000 0.048 0.000 1.145 283 F HN 0.385 nan 8.300 nan 0.000 0.505 284 R N 3.478 124.138 120.500 0.267 0.000 2.621 284 R HA 0.614 4.954 4.340 -0.001 0.000 0.292 284 R C -3.280 173.109 176.300 0.148 0.000 0.969 284 R CA -2.180 54.032 56.100 0.186 0.000 0.887 284 R CB 1.618 32.001 30.300 0.139 0.000 1.180 284 R HN 0.200 nan 8.270 nan 0.000 0.450 285 P HA -0.074 nan 4.420 nan 0.000 0.270 285 P C -0.506 176.866 177.300 0.119 0.000 1.227 285 P CA -0.011 63.145 63.100 0.093 0.000 0.788 285 P CB 0.430 32.162 31.700 0.053 0.000 0.926 286 E N -0.033 120.228 120.200 0.102 0.000 2.508 286 E HA -0.050 4.300 4.350 -0.001 0.000 0.266 286 E C 0.142 176.759 176.600 0.028 0.000 1.010 286 E CA 0.167 56.623 56.400 0.093 0.000 0.955 286 E CB 0.075 29.811 29.700 0.059 0.000 0.946 286 E HN 0.310 nan 8.360 nan 0.000 0.454 287 L N 3.412 124.620 121.223 -0.025 0.000 2.464 287 L HA 0.177 4.516 4.340 -0.001 0.000 0.264 287 L C -1.875 174.938 176.870 -0.096 0.000 1.199 287 L CA -1.923 52.838 54.840 -0.131 0.000 0.818 287 L CB -0.308 41.598 42.059 -0.254 0.000 1.102 287 L HN 0.311 nan 8.230 nan 0.000 0.473 288 P HA -0.058 nan 4.420 nan 0.000 0.266 288 P C 0.103 177.344 177.300 -0.100 0.000 1.193 288 P CA 0.102 63.149 63.100 -0.088 0.000 0.770 288 P CB 0.636 32.282 31.700 -0.091 0.000 0.836 289 A N 2.802 125.579 122.820 -0.072 0.000 1.978 289 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 289 A C 2.004 179.515 177.584 -0.122 0.000 1.170 289 A CA 1.558 53.546 52.037 -0.081 0.000 0.636 289 A CB -0.898 18.075 19.000 -0.045 0.000 0.810 289 A HN 0.643 nan 8.150 nan 0.000 0.448 290 E N -0.990 119.160 120.200 -0.084 0.000 2.077 290 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 290 E C 2.339 178.819 176.600 -0.200 0.000 0.989 290 E CA 1.284 57.651 56.400 -0.055 0.000 0.800 290 E CB -0.088 29.614 29.700 0.003 0.000 0.746 290 E HN 0.476 nan 8.360 nan 0.000 0.452 291 R N 1.296 121.678 120.500 -0.197 0.000 2.075 291 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 291 R C 1.859 177.998 176.300 -0.268 0.000 1.126 291 R CA 1.794 57.743 56.100 -0.251 0.000 0.963 291 R CB -0.590 29.544 30.300 -0.277 0.000 0.858 291 R HN 0.043 nan 8.270 nan 0.000 0.435 292 N N -0.426 118.135 118.700 -0.232 0.000 2.120 292 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 292 N C 1.499 176.840 175.510 -0.282 0.000 1.024 292 N CA 1.317 54.244 53.050 -0.205 0.000 0.852 292 N CB -0.002 38.401 38.487 -0.139 0.000 1.003 292 N HN 0.199 nan 8.380 nan 0.000 0.424 293 Q N 0.207 119.754 119.800 -0.421 0.000 2.050 293 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 293 Q C 2.064 177.669 176.000 -0.658 0.000 0.980 293 Q CA 0.803 56.206 55.803 -0.667 0.000 0.840 293 Q CB -0.931 27.035 28.738 -1.286 0.000 0.898 293 Q HN 0.418 nan 8.270 nan 0.000 0.424 294 L N 1.464 122.326 121.223 -0.602 0.000 1.963 294 L HA -0.204 4.136 4.340 -0.001 0.000 0.220 294 L C 2.229 178.911 176.870 -0.313 0.000 1.076 294 L CA 1.997 56.631 54.840 -0.344 0.000 0.772 294 L CB -0.916 41.022 42.059 -0.203 0.000 0.892 294 L HN 0.408 nan 8.230 nan 0.000 0.435 295 I N -3.019 117.388 120.570 -0.272 0.000 2.830 295 I HA -0.189 3.980 4.170 -0.001 0.000 0.263 295 I C 1.725 177.722 176.117 -0.200 0.000 1.230 295 I CA 1.096 62.267 61.300 -0.215 0.000 1.480 295 I CB -0.619 37.288 38.000 -0.154 0.000 1.095 295 I HN 0.461 nan 8.210 nan 0.000 0.455 296 Q N 1.105 120.777 119.800 -0.214 0.000 2.392 296 Q HA 0.132 4.472 4.340 -0.001 0.000 0.203 296 Q C 1.511 177.383 176.000 -0.213 0.000 0.917 296 Q CA 0.252 55.942 55.803 -0.188 0.000 0.939 296 Q CB 0.257 28.896 28.738 -0.165 0.000 1.063 296 Q HN 0.562 nan 8.270 nan 0.000 0.516 297 R N 0.117 120.461 120.500 -0.260 0.000 2.362 297 R HA 0.229 4.569 4.340 -0.001 0.000 0.227 297 R C -0.147 175.931 176.300 -0.370 0.000 0.905 297 R CA -0.037 55.910 56.100 -0.255 0.000 1.067 297 R CB 0.564 30.757 30.300 -0.179 0.000 1.078 297 R HN 0.069 nan 8.270 nan 0.000 0.516 298 L N 3.011 123.971 121.223 -0.438 0.000 2.288 298 L HA 0.376 4.716 4.340 -0.001 0.000 0.283 298 L C -2.321 174.226 176.870 -0.539 0.000 1.072 298 L CA -2.071 52.410 54.840 -0.597 0.000 0.862 298 L CB 0.729 42.429 42.059 -0.598 0.000 1.245 298 L HN -0.234 nan 8.230 nan 0.000 0.432 299 P HA 0.265 nan 4.420 nan 0.000 0.279 299 P C -0.300 176.628 177.300 -0.621 0.000 1.252 299 P CA -0.615 62.106 63.100 -0.631 0.000 0.811 299 P CB 0.711 31.982 31.700 -0.715 0.000 1.035 300 M N 0.615 120.051 119.600 -0.274 0.000 2.247 300 M HA 0.329 4.808 4.480 -0.001 0.000 0.326 300 M C 1.200 177.536 176.300 0.060 0.000 1.134 300 M CA -0.122 55.118 55.300 -0.099 0.000 1.136 300 M CB 0.094 32.675 32.600 -0.032 0.000 1.454 300 M HN 0.435 nan 8.290 nan 0.000 0.467 301 G N 0.629 109.503 108.800 0.125 0.000 2.621 301 G HA2 0.557 4.517 3.960 -0.001 0.000 0.271 301 G HA3 0.557 4.517 3.960 -0.001 0.000 0.271 301 G C -1.113 173.785 174.900 -0.003 0.000 1.236 301 G CA -0.459 44.696 45.100 0.092 0.000 0.958 301 G HN 0.845 nan 8.290 nan 0.000 0.512 302 A N -0.897 121.886 122.820 -0.062 0.000 2.332 302 A HA 0.636 4.956 4.320 -0.001 0.000 0.300 302 A C -0.975 176.549 177.584 -0.099 0.000 1.153 302 A CA -0.570 51.442 52.037 -0.041 0.000 0.764 302 A CB 1.718 20.709 19.000 -0.015 0.000 1.174 302 A HN 1.574 nan 8.150 nan 0.000 0.467 303 V N 4.078 123.957 119.914 -0.059 0.000 2.888 303 V HA 0.708 4.828 4.120 -0.001 0.000 0.309 303 V C -1.483 174.657 176.094 0.076 0.000 1.114 303 V CA -0.687 61.563 62.300 -0.083 0.000 0.940 303 V CB 1.895 33.520 31.823 -0.330 0.000 1.021 303 V HN 0.744 nan 8.190 nan 0.000 0.426 304 I N 5.868 126.491 120.570 0.087 0.000 2.389 304 I HA 0.500 4.670 4.170 -0.001 0.000 0.288 304 I C -0.164 176.078 176.117 0.208 0.000 0.999 304 I CA -0.465 60.922 61.300 0.145 0.000 1.129 304 I CB 1.687 39.754 38.000 0.111 0.000 1.288 304 I HN 0.502 nan 8.210 nan 0.000 0.444 305 K N 5.815 126.377 120.400 0.271 0.000 2.227 305 K HA 0.589 4.908 4.320 -0.001 0.000 0.280 305 K C -1.478 175.258 176.600 0.226 0.000 1.041 305 K CA -0.353 56.158 56.287 0.374 0.000 0.905 305 K CB 0.952 33.712 32.500 0.432 0.000 1.068 305 K HN 0.663 nan 8.250 nan 0.000 0.470 306 C N 5.017 124.448 119.300 0.219 0.000 2.396 306 C HA 0.494 4.954 4.460 -0.001 0.000 0.321 306 C C -0.759 174.261 174.990 0.050 0.000 1.233 306 C CA -1.009 58.056 59.018 0.077 0.000 1.440 306 C CB 0.656 28.541 27.740 0.241 0.000 2.110 306 C HN 0.801 nan 8.230 nan 0.000 0.473 307 M N 3.766 123.302 119.600 -0.106 0.000 2.167 307 M HA 0.546 5.026 4.480 -0.001 0.000 0.333 307 M C -0.405 175.821 176.300 -0.123 0.000 1.030 307 M CA -0.289 54.941 55.300 -0.117 0.000 0.963 307 M CB 1.394 33.927 32.600 -0.113 0.000 1.589 307 M HN 0.556 nan 8.290 nan 0.000 0.431 308 M N 3.920 123.461 119.600 -0.099 0.000 2.149 308 M HA 0.461 4.940 4.480 -0.001 0.000 0.342 308 M C -1.806 174.282 176.300 -0.354 0.000 1.068 308 M CA -0.204 55.067 55.300 -0.048 0.000 0.991 308 M CB 0.659 33.362 32.600 0.171 0.000 1.596 308 M HN 0.499 nan 8.290 nan 0.000 0.439 309 Y N 4.220 124.433 120.300 -0.144 0.000 2.334 309 Y HA 0.537 5.086 4.550 -0.001 0.000 0.328 309 Y C -0.888 174.853 175.900 -0.265 0.000 1.130 309 Y CA 0.035 58.103 58.100 -0.052 0.000 1.163 309 Y CB 0.885 39.407 38.460 0.102 0.000 1.207 309 Y HN 0.580 nan 8.280 nan 0.000 0.471 310 Y N 0.126 120.691 120.300 0.442 0.000 2.633 310 Y HA 0.347 4.897 4.550 -0.001 0.000 0.339 310 Y C 1.090 177.166 175.900 0.294 0.000 1.045 310 Y CA -1.304 57.039 58.100 0.405 0.000 1.098 310 Y CB 1.689 40.475 38.460 0.544 0.000 1.296 310 Y HN 0.432 nan 8.280 nan 0.000 0.494 311 K N 0.359 121.005 120.400 0.410 0.000 2.057 311 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 311 K C -0.474 176.228 176.600 0.170 0.000 1.050 311 K CA 1.414 57.843 56.287 0.236 0.000 0.935 311 K CB 0.169 32.775 32.500 0.178 0.000 0.715 311 K HN 0.632 nan 8.250 nan 0.000 0.439 312 E N -1.222 119.079 120.200 0.169 0.000 2.293 312 E HA 0.301 4.651 4.350 -0.001 0.000 0.270 312 E C -1.559 174.902 176.600 -0.233 0.000 0.879 312 E CA -0.463 55.932 56.400 -0.009 0.000 0.756 312 E CB 1.976 31.678 29.700 0.003 0.000 1.208 312 E HN 0.126 nan 8.360 nan 0.000 0.428 313 A N 3.676 126.136 122.820 -0.599 0.000 3.052 313 A HA 0.060 4.379 4.320 -0.001 0.000 0.266 313 A C 0.775 177.457 177.584 -1.503 0.000 1.855 313 A CA 0.038 51.074 52.037 -1.668 0.000 1.473 313 A CB -1.333 16.939 19.000 -1.215 0.000 1.038 313 A HN 0.706 nan 8.150 nan 0.000 0.619 314 F N -1.025 118.409 119.950 -0.861 0.000 2.307 314 F HA -0.167 4.359 4.527 -0.001 0.000 0.301 314 F C 1.489 177.142 175.800 -0.245 0.000 1.076 314 F CA 0.813 58.583 58.000 -0.382 0.000 1.383 314 F CB -0.960 37.936 39.000 -0.174 0.000 1.055 314 F HN 0.660 nan 8.300 nan 0.000 0.526 315 W N 1.332 122.294 121.300 -0.563 0.000 2.388 315 W HA 0.070 4.730 4.660 -0.000 0.000 0.294 315 W C 1.990 178.469 176.519 -0.066 0.000 1.212 315 W CA 0.929 58.156 57.345 -0.197 0.000 1.271 315 W CB -0.975 28.306 29.460 -0.298 0.000 1.126 315 W HN -0.136 nan 8.180 nan 0.000 0.535 316 K N 0.970 121.122 120.400 -0.413 0.000 2.063 316 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 316 K C 2.125 178.628 176.600 -0.163 0.000 1.048 316 K CA 1.846 57.996 56.287 -0.229 0.000 0.928 316 K CB -0.252 32.050 32.500 -0.331 0.000 0.713 316 K HN -0.039 nan 8.250 nan 0.000 0.442 317 K N 1.313 121.611 120.400 -0.170 0.000 2.044 317 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 317 K C 1.586 178.125 176.600 -0.100 0.000 1.049 317 K CA 1.477 57.704 56.287 -0.100 0.000 0.927 317 K CB -0.325 32.143 32.500 -0.052 0.000 0.713 317 K HN 0.184 nan 8.250 nan 0.000 0.443 318 K N 1.116 121.457 120.400 -0.098 0.000 2.551 318 K HA -0.077 4.242 4.320 -0.001 0.000 0.192 318 K C -0.388 175.905 176.600 -0.512 0.000 1.027 318 K CA 0.375 56.516 56.287 -0.244 0.000 1.059 318 K CB -0.165 32.233 32.500 -0.169 0.000 0.831 318 K HN 0.174 nan 8.250 nan 0.000 0.508 319 D N -0.444 119.778 120.400 -0.296 0.000 2.835 319 D HA -0.198 4.441 4.640 -0.001 0.000 0.230 319 D C -1.343 174.819 176.300 -0.230 0.000 1.130 319 D CA 0.824 54.684 54.000 -0.233 0.000 0.738 319 D CB -1.454 39.225 40.800 -0.201 0.000 1.090 319 D HN 0.314 nan 8.370 nan 0.000 0.433 320 Y N -1.167 119.170 120.300 0.062 0.000 2.446 320 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 320 Y C 1.982 177.955 175.900 0.122 0.000 1.055 320 Y CA -0.860 57.278 58.100 0.063 0.000 1.101 320 Y CB 1.320 39.831 38.460 0.085 0.000 1.221 320 Y HN 0.236 nan 8.280 nan 0.000 0.460 321 C N -1.637 117.783 119.300 0.199 0.000 2.533 321 C HA 0.530 4.990 4.460 -0.001 0.000 0.272 321 C C 1.625 176.648 174.990 0.055 0.000 1.371 321 C CA 0.354 59.461 59.018 0.148 0.000 1.758 321 C CB -0.632 27.116 27.740 0.013 0.000 1.972 321 C HN 1.229 nan 8.230 nan 0.000 0.522 322 G N -0.584 108.115 108.800 -0.168 0.000 2.192 322 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.193 322 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.193 322 G C -0.015 174.592 174.900 -0.487 0.000 0.999 322 G CA 0.071 44.778 45.100 -0.654 0.000 0.659 322 G HN 0.909 nan 8.290 nan 0.000 0.503 323 C N 2.928 122.044 119.300 -0.307 0.000 2.256 323 C HA 0.813 5.273 4.460 -0.001 0.000 0.333 323 C C 0.665 175.531 174.990 -0.206 0.000 1.183 323 C CA -0.451 58.405 59.018 -0.270 0.000 1.692 323 C CB -1.397 26.196 27.740 -0.245 0.000 2.274 323 C HN 0.367 nan 8.230 nan 0.000 0.509 324 M N 7.061 126.548 119.600 -0.189 0.000 2.227 324 M HA 0.469 4.949 4.480 -0.001 0.000 0.335 324 M C -0.542 175.787 176.300 0.048 0.000 1.053 324 M CA -0.163 55.094 55.300 -0.072 0.000 0.973 324 M CB 1.622 34.134 32.600 -0.146 0.000 1.623 324 M HN 0.437 nan 8.290 nan 0.000 0.434 325 I N 4.863 125.557 120.570 0.208 0.000 2.291 325 I HA 0.329 4.498 4.170 -0.001 0.000 0.290 325 I C -0.529 175.772 176.117 0.307 0.000 1.050 325 I CA -0.217 61.255 61.300 0.287 0.000 1.245 325 I CB 0.471 38.759 38.000 0.479 0.000 1.405 325 I HN 0.635 nan 8.210 nan 0.000 0.478 326 I N 6.643 127.360 120.570 0.245 0.000 2.307 326 I HA 0.178 4.347 4.170 -0.001 0.000 0.287 326 I C 0.372 176.653 176.117 0.274 0.000 1.054 326 I CA -0.162 61.307 61.300 0.282 0.000 1.218 326 I CB 0.838 38.962 38.000 0.206 0.000 1.398 326 I HN 0.603 nan 8.210 nan 0.000 0.475 327 E N 7.209 127.596 120.200 0.312 0.000 2.261 327 E HA 0.208 4.558 4.350 -0.001 0.000 0.239 327 E C -1.223 175.513 176.600 0.227 0.000 0.991 327 E CA -0.200 56.348 56.400 0.246 0.000 0.847 327 E CB 0.570 30.436 29.700 0.276 0.000 1.223 327 E HN 0.509 nan 8.360 nan 0.000 0.446 328 D N 3.254 123.784 120.400 0.217 0.000 2.726 328 D HA -0.020 4.620 4.640 -0.001 0.000 0.203 328 D C 0.491 176.886 176.300 0.158 0.000 1.297 328 D CA -0.285 53.835 54.000 0.199 0.000 0.863 328 D CB 1.548 42.541 40.800 0.322 0.000 1.669 328 D HN 0.306 nan 8.370 nan 0.000 0.561 329 E N 1.410 121.683 120.200 0.122 0.000 2.147 329 E HA -0.170 4.179 4.350 -0.001 0.000 0.199 329 E C 0.583 177.233 176.600 0.085 0.000 1.005 329 E CA 1.319 57.776 56.400 0.095 0.000 0.810 329 E CB 0.321 30.066 29.700 0.075 0.000 0.736 329 E HN 0.547 nan 8.360 nan 0.000 0.460 330 D N -0.451 120.004 120.400 0.091 0.000 2.339 330 D HA 0.084 4.724 4.640 -0.001 0.000 0.217 330 D C 0.235 176.577 176.300 0.069 0.000 1.050 330 D CA 0.076 54.118 54.000 0.071 0.000 0.856 330 D CB 0.303 41.141 40.800 0.064 0.000 0.922 330 D HN -0.009 nan 8.370 nan 0.000 0.518 331 A N 2.502 125.378 122.820 0.094 0.000 2.409 331 A HA 0.254 4.573 4.320 -0.001 0.000 0.262 331 A C -1.164 176.454 177.584 0.057 0.000 1.113 331 A CA -1.011 51.068 52.037 0.071 0.000 0.790 331 A CB 0.817 19.879 19.000 0.103 0.000 1.046 331 A HN -0.098 nan 8.150 nan 0.000 0.496 332 P HA -0.120 nan 4.420 nan 0.000 0.213 332 P C 0.481 177.822 177.300 0.068 0.000 1.170 332 P CA 1.175 64.291 63.100 0.027 0.000 0.902 332 P CB -0.033 31.655 31.700 -0.020 0.000 0.789 333 I N -0.553 120.068 120.570 0.084 0.000 2.577 333 I HA 0.071 4.240 4.170 -0.001 0.000 0.300 333 I C 1.527 177.738 176.117 0.155 0.000 0.990 333 I CA 0.120 61.508 61.300 0.146 0.000 1.283 333 I CB 1.229 39.353 38.000 0.207 0.000 1.411 333 I HN -0.060 nan 8.210 nan 0.000 0.515 334 S N 3.904 119.709 115.700 0.175 0.000 2.499 334 S HA 0.292 4.762 4.470 -0.001 0.000 0.225 334 S C 0.325 175.015 174.600 0.150 0.000 1.050 334 S CA 0.107 58.406 58.200 0.166 0.000 0.928 334 S CB 0.695 63.997 63.200 0.170 0.000 0.803 334 S HN 0.579 nan 8.310 nan 0.000 0.506 335 I N 1.358 121.999 120.570 0.118 0.000 2.842 335 I HA 0.470 4.640 4.170 -0.001 0.000 0.297 335 I C -1.374 174.676 176.117 -0.111 0.000 1.380 335 I CA 0.005 61.312 61.300 0.012 0.000 1.018 335 I CB 2.200 40.200 38.000 -0.000 0.000 1.311 335 I HN 0.192 nan 8.210 nan 0.000 0.439 336 T N 4.368 118.806 114.554 -0.194 0.000 2.841 336 T HA 0.830 5.179 4.350 -0.001 0.000 0.296 336 T C -1.254 173.240 174.700 -0.343 0.000 1.166 336 T CA -0.809 61.119 62.100 -0.286 0.000 1.007 336 T CB 1.558 70.221 68.868 -0.341 0.000 1.253 336 T HN 0.570 nan 8.240 nan 0.000 0.511 337 L N 0.692 121.708 121.223 -0.345 0.000 2.465 337 L HA 0.492 4.832 4.340 -0.001 0.000 0.257 337 L C -0.824 175.862 176.870 -0.307 0.000 0.988 337 L CA -1.210 53.443 54.840 -0.312 0.000 0.827 337 L CB 2.318 44.221 42.059 -0.261 0.000 1.397 337 L HN 0.924 nan 8.230 nan 0.000 0.410 338 D N 0.151 120.376 120.400 -0.290 0.000 2.525 338 D HA -0.037 4.603 4.640 -0.001 0.000 0.235 338 D C -0.262 176.014 176.300 -0.040 0.000 1.137 338 D CA 0.750 54.632 54.000 -0.196 0.000 0.868 338 D CB 0.770 41.581 40.800 0.018 0.000 1.180 338 D HN 0.578 nan 8.370 nan 0.000 0.465 339 D N 1.792 122.187 120.400 -0.008 0.000 2.740 339 D HA 0.137 4.776 4.640 -0.001 0.000 0.301 339 D C -0.778 175.580 176.300 0.097 0.000 1.408 339 D CA -0.302 53.726 54.000 0.046 0.000 0.808 339 D CB 0.325 41.107 40.800 -0.029 0.000 1.128 339 D HN 0.272 nan 8.370 nan 0.000 0.465 340 T N 1.181 115.833 114.554 0.162 0.000 2.926 340 T HA 0.094 4.444 4.350 -0.001 0.000 0.307 340 T C 0.482 175.242 174.700 0.100 0.000 1.059 340 T CA -0.227 61.969 62.100 0.160 0.000 1.122 340 T CB 0.902 69.884 68.868 0.191 0.000 0.972 340 T HN -0.069 nan 8.240 nan 0.000 0.545 341 K N 3.158 123.574 120.400 0.026 0.000 2.276 341 K HA 0.106 4.426 4.320 -0.001 0.000 0.259 341 K C -1.601 174.899 176.600 -0.167 0.000 1.001 341 K CA -2.007 54.229 56.287 -0.085 0.000 0.927 341 K CB 0.212 32.662 32.500 -0.083 0.000 0.969 341 K HN 0.268 nan 8.250 nan 0.000 0.490 342 P HA -0.141 nan 4.420 nan 0.000 0.221 342 P C 0.326 177.523 177.300 -0.173 0.000 1.145 342 P CA 1.205 64.029 63.100 -0.460 0.000 0.795 342 P CB 0.156 31.415 31.700 -0.735 0.000 0.775 343 D N -2.012 118.319 120.400 -0.115 0.000 2.342 343 D HA 0.138 4.778 4.640 -0.001 0.000 0.221 343 D C 1.385 177.665 176.300 -0.034 0.000 1.101 343 D CA 0.234 54.200 54.000 -0.056 0.000 0.837 343 D CB -0.673 40.105 40.800 -0.037 0.000 0.938 343 D HN 0.217 nan 8.370 nan 0.000 0.508 344 G N 0.242 109.024 108.800 -0.030 0.000 2.234 344 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.235 344 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.235 344 G C 0.470 175.371 174.900 0.002 0.000 0.997 344 G CA 0.340 45.433 45.100 -0.012 0.000 0.623 344 G HN 0.823 nan 8.290 nan 0.000 0.514 345 S N 0.221 115.923 115.700 0.003 0.000 2.645 345 S HA 0.641 5.111 4.470 -0.001 0.000 0.266 345 S C 0.928 175.563 174.600 0.058 0.000 1.258 345 S CA 0.185 58.398 58.200 0.022 0.000 0.990 345 S CB 1.142 64.347 63.200 0.009 0.000 0.967 345 S HN 1.491 nan 8.310 nan 0.000 0.556 346 L N -1.363 119.915 121.223 0.092 0.000 3.895 346 L HA -0.104 4.236 4.340 -0.001 0.000 0.511 346 L C -2.438 174.591 176.870 0.265 0.000 1.222 346 L CA -0.501 54.449 54.840 0.183 0.000 0.739 346 L CB -2.029 40.122 42.059 0.152 0.000 1.425 346 L HN 0.529 nan 8.230 nan 0.000 0.817 347 P HA 0.395 nan 4.420 nan 0.000 0.268 347 P C -0.148 177.408 177.300 0.426 0.000 1.205 347 P CA 0.239 63.530 63.100 0.319 0.000 0.771 347 P CB 1.257 33.073 31.700 0.193 0.000 0.858 348 A N 2.903 125.962 122.820 0.398 0.000 2.594 348 A HA 0.596 4.916 4.320 -0.001 0.000 0.296 348 A C -1.565 175.933 177.584 -0.143 0.000 1.061 348 A CA -0.456 51.567 52.037 -0.024 0.000 0.689 348 A CB 1.021 19.715 19.000 -0.511 0.000 1.280 348 A HN 0.300 nan 8.150 nan 0.000 0.406 349 I N 2.813 123.210 120.570 -0.289 0.000 2.354 349 I HA 0.375 4.544 4.170 -0.001 0.000 0.292 349 I C 0.028 176.020 176.117 -0.208 0.000 0.989 349 I CA -0.449 60.594 61.300 -0.427 0.000 1.188 349 I CB 1.605 39.244 38.000 -0.601 0.000 1.342 349 I HN 0.782 nan 8.210 nan 0.000 0.457 350 M N 6.153 125.637 119.600 -0.194 0.000 2.144 350 M HA 0.588 5.067 4.480 -0.001 0.000 0.356 350 M C -0.396 175.843 176.300 -0.101 0.000 1.217 350 M CA -0.105 55.139 55.300 -0.094 0.000 1.087 350 M CB 0.801 33.361 32.600 -0.066 0.000 1.609 350 M HN 0.688 nan 8.290 nan 0.000 0.467 351 G N 5.069 113.900 108.800 0.051 0.000 2.563 351 G HA2 0.682 4.642 3.960 -0.001 0.000 0.302 351 G HA3 0.682 4.642 3.960 -0.001 0.000 0.302 351 G C -1.827 173.243 174.900 0.283 0.000 1.301 351 G CA -0.588 44.565 45.100 0.090 0.000 0.965 351 G HN 0.722 nan 8.290 nan 0.000 0.480 352 F N 0.414 120.450 119.950 0.144 0.000 2.480 352 F HA 0.552 5.079 4.527 -0.000 0.000 0.329 352 F C 0.281 176.153 175.800 0.120 0.000 1.091 352 F CA -0.949 57.138 58.000 0.145 0.000 0.972 352 F CB 2.481 41.576 39.000 0.158 0.000 1.150 352 F HN -0.024 nan 8.300 nan 0.000 0.467 353 I N 4.250 124.996 120.570 0.294 0.000 2.378 353 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 353 I C -1.103 175.076 176.117 0.104 0.000 0.992 353 I CA -0.804 60.598 61.300 0.169 0.000 1.154 353 I CB 1.784 39.860 38.000 0.127 0.000 1.315 353 I HN 0.256 nan 8.210 nan 0.000 0.448 354 L N 5.101 126.369 121.223 0.075 0.000 2.388 354 L HA 0.826 5.166 4.340 -0.001 0.000 0.264 354 L C 0.500 177.362 176.870 -0.012 0.000 0.998 354 L CA -0.056 54.790 54.840 0.010 0.000 0.817 354 L CB 1.493 43.584 42.059 0.053 0.000 1.338 354 L HN 0.898 nan 8.230 nan 0.000 0.414 355 A N 2.354 125.138 122.820 -0.060 0.000 5.700 355 A HA -0.316 4.004 4.320 -0.001 0.000 0.288 355 A C 1.800 179.364 177.584 -0.034 0.000 2.009 355 A CA 1.597 53.593 52.037 -0.068 0.000 0.716 355 A CB -1.204 17.748 19.000 -0.080 0.000 1.208 355 A HN 0.831 nan 8.150 nan 0.000 0.371 356 R N -0.485 119.997 120.500 -0.030 0.000 2.133 356 R HA -0.231 4.109 4.340 -0.001 0.000 0.245 356 R C 2.250 178.555 176.300 0.008 0.000 1.137 356 R CA 2.513 58.611 56.100 -0.004 0.000 0.947 356 R CB -0.436 29.870 30.300 0.010 0.000 0.865 356 R HN 0.664 nan 8.270 nan 0.000 0.437 357 K N -0.720 119.690 120.400 0.016 0.000 2.160 357 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 357 K C 1.933 178.548 176.600 0.026 0.000 1.047 357 K CA 1.487 57.790 56.287 0.028 0.000 0.930 357 K CB -0.103 32.424 32.500 0.045 0.000 0.720 357 K HN 0.271 nan 8.250 nan 0.000 0.450 358 A N 1.409 124.242 122.820 0.021 0.000 1.897 358 A HA -0.172 4.147 4.320 -0.001 0.000 0.215 358 A C 1.606 179.198 177.584 0.014 0.000 1.181 358 A CA 1.618 53.668 52.037 0.023 0.000 0.620 358 A CB -0.246 18.762 19.000 0.014 0.000 0.821 358 A HN 0.192 nan 8.150 nan 0.000 0.443 359 D N -0.572 119.832 120.400 0.007 0.000 2.117 359 D HA -0.140 4.499 4.640 -0.001 0.000 0.198 359 D C 2.088 178.387 176.300 -0.002 0.000 0.982 359 D CA 1.411 55.413 54.000 0.002 0.000 0.828 359 D CB -0.238 40.563 40.800 0.003 0.000 0.967 359 D HN 0.392 nan 8.370 nan 0.000 0.464 360 R N 0.988 121.489 120.500 0.002 0.000 2.113 360 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 360 R C 2.507 178.804 176.300 -0.005 0.000 1.129 360 R CA 1.127 57.226 56.100 -0.001 0.000 0.915 360 R CB -0.690 29.614 30.300 0.007 0.000 0.837 360 R HN 0.113 nan 8.270 nan 0.000 0.430 361 L N 0.042 121.268 121.223 0.004 0.000 2.265 361 L HA -0.059 4.281 4.340 -0.001 0.000 0.215 361 L C 2.336 179.204 176.870 -0.003 0.000 1.117 361 L CA 0.949 55.791 54.840 0.003 0.000 0.782 361 L CB -0.465 41.605 42.059 0.020 0.000 0.914 361 L HN 0.423 nan 8.230 nan 0.000 0.441 362 A N -0.189 122.629 122.820 -0.004 0.000 2.119 362 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 362 A C 2.154 179.716 177.584 -0.036 0.000 1.153 362 A CA 1.097 53.128 52.037 -0.010 0.000 0.692 362 A CB -0.178 18.817 19.000 -0.007 0.000 0.799 362 A HN 0.294 nan 8.150 nan 0.000 0.458 363 K N -1.026 119.345 120.400 -0.048 0.000 2.426 363 K HA 0.205 4.525 4.320 -0.001 0.000 0.193 363 K C -0.360 176.164 176.600 -0.128 0.000 1.028 363 K CA -0.233 56.007 56.287 -0.079 0.000 1.047 363 K CB -0.003 32.462 32.500 -0.059 0.000 0.821 363 K HN 0.270 nan 8.250 nan 0.000 0.513 364 L N 0.855 122.019 121.223 -0.099 0.000 2.468 364 L HA 0.101 4.441 4.340 -0.001 0.000 0.254 364 L C 0.717 177.501 176.870 -0.144 0.000 1.171 364 L CA -0.103 54.668 54.840 -0.114 0.000 0.809 364 L CB 0.284 42.317 42.059 -0.043 0.000 1.155 364 L HN 0.145 nan 8.230 nan 0.000 0.473 365 H N 0.695 119.755 119.070 -0.016 0.000 2.607 365 H HA 0.072 4.628 4.556 -0.001 0.000 0.367 365 H C 0.685 176.003 175.328 -0.017 0.000 1.181 365 H CA -0.036 56.003 56.048 -0.015 0.000 1.402 365 H CB 0.914 30.663 29.762 -0.021 0.000 1.474 365 H HN 0.476 nan 8.280 nan 0.000 0.596 366 K N 1.149 121.633 120.400 0.141 0.000 2.074 366 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 366 K C 1.302 177.895 176.600 -0.011 0.000 1.048 366 K CA 1.724 58.066 56.287 0.091 0.000 0.926 366 K CB 0.215 32.787 32.500 0.119 0.000 0.713 366 K HN 0.372 nan 8.250 nan 0.000 0.444 367 E N 0.202 120.394 120.200 -0.013 0.000 2.285 367 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 367 E C 1.624 178.164 176.600 -0.099 0.000 0.997 367 E CA 0.463 56.807 56.400 -0.093 0.000 0.845 367 E CB 0.122 29.778 29.700 -0.075 0.000 0.782 367 E HN 0.305 nan 8.360 nan 0.000 0.491 368 I N -0.183 120.371 120.570 -0.028 0.000 2.353 368 I HA -0.109 4.060 4.170 -0.001 0.000 0.248 368 I C 2.244 178.312 176.117 -0.080 0.000 1.119 368 I CA 0.874 62.153 61.300 -0.035 0.000 1.417 368 I CB -0.773 37.242 38.000 0.026 0.000 1.078 368 I HN 0.085 nan 8.210 nan 0.000 0.421 369 R N 1.362 121.815 120.500 -0.080 0.000 2.073 369 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 369 R C 2.371 178.518 176.300 -0.256 0.000 1.134 369 R CA 1.750 57.788 56.100 -0.104 0.000 0.952 369 R CB -0.125 30.163 30.300 -0.021 0.000 0.850 369 R HN 0.222 nan 8.270 nan 0.000 0.433 370 K N 0.917 121.036 120.400 -0.468 0.000 2.001 370 K HA -0.283 4.037 4.320 -0.001 0.000 0.214 370 K C 2.044 178.393 176.600 -0.417 0.000 1.050 370 K CA 2.281 58.110 56.287 -0.763 0.000 0.934 370 K CB -0.195 31.780 32.500 -0.874 0.000 0.718 370 K HN 0.027 nan 8.250 nan 0.000 0.443 371 K N 0.827 121.060 120.400 -0.279 0.000 2.020 371 K HA -0.250 4.069 4.320 -0.001 0.000 0.212 371 K C 2.054 178.548 176.600 -0.177 0.000 1.050 371 K CA 2.215 58.388 56.287 -0.189 0.000 0.929 371 K CB -0.125 32.297 32.500 -0.130 0.000 0.714 371 K HN 0.090 nan 8.250 nan 0.000 0.443 372 K N 0.236 120.540 120.400 -0.161 0.000 2.152 372 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 372 K C 2.085 178.569 176.600 -0.193 0.000 1.048 372 K CA 1.654 57.858 56.287 -0.139 0.000 0.933 372 K CB -0.085 32.356 32.500 -0.098 0.000 0.721 372 K HN 0.264 nan 8.250 nan 0.000 0.447 373 I N -0.099 120.305 120.570 -0.277 0.000 2.333 373 I HA -0.295 3.875 4.170 -0.001 0.000 0.246 373 I C 2.197 177.964 176.117 -0.582 0.000 1.106 373 I CA 0.652 61.680 61.300 -0.455 0.000 1.411 373 I CB -0.116 37.623 38.000 -0.437 0.000 1.082 373 I HN 0.245 nan 8.210 nan 0.000 0.420 374 C N 0.472 119.565 119.300 -0.345 0.000 2.429 374 C HA -0.183 4.276 4.460 -0.001 0.000 0.277 374 C C 2.756 177.694 174.990 -0.087 0.000 1.262 374 C CA 1.171 60.099 59.018 -0.149 0.000 1.733 374 C CB -0.953 26.738 27.740 -0.081 0.000 2.010 374 C HN 0.526 nan 8.230 nan 0.000 0.483 375 E N 0.504 120.633 120.200 -0.120 0.000 2.051 375 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 375 E C 2.058 178.618 176.600 -0.066 0.000 0.991 375 E CA 1.207 57.561 56.400 -0.078 0.000 0.799 375 E CB -0.238 29.413 29.700 -0.082 0.000 0.748 375 E HN 0.479 nan 8.360 nan 0.000 0.449 376 L N 0.539 121.696 121.223 -0.111 0.000 2.013 376 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 376 L C 2.059 178.939 176.870 0.017 0.000 1.073 376 L CA 1.869 56.647 54.840 -0.104 0.000 0.753 376 L CB -0.868 41.117 42.059 -0.122 0.000 0.890 376 L HN 0.329 nan 8.230 nan 0.000 0.432 377 Y N -0.733 119.535 120.300 -0.053 0.000 2.181 377 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 377 Y C 2.561 178.473 175.900 0.019 0.000 1.146 377 Y CA 0.337 58.432 58.100 -0.008 0.000 1.164 377 Y CB -0.500 38.018 38.460 0.097 0.000 0.982 377 Y HN 0.409 nan 8.280 nan 0.000 0.515 378 A N 0.799 123.720 122.820 0.168 0.000 1.865 378 A HA -0.315 4.005 4.320 -0.001 0.000 0.217 378 A C 2.055 179.672 177.584 0.054 0.000 1.191 378 A CA 2.249 54.332 52.037 0.078 0.000 0.623 378 A CB -0.741 18.268 19.000 0.016 0.000 0.826 378 A HN 0.395 nan 8.150 nan 0.000 0.444 379 K N -0.340 120.069 120.400 0.014 0.000 1.987 379 K HA -0.149 4.171 4.320 -0.001 0.000 0.216 379 K C 1.713 178.305 176.600 -0.012 0.000 1.051 379 K CA 2.332 58.614 56.287 -0.008 0.000 0.942 379 K CB -0.787 31.670 32.500 -0.071 0.000 0.722 379 K HN 0.157 nan 8.250 nan 0.000 0.444 380 V N 0.952 120.794 119.914 -0.119 0.000 2.295 380 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 380 V C 2.144 178.208 176.094 -0.050 0.000 1.049 380 V CA 1.926 64.147 62.300 -0.133 0.000 1.024 380 V CB -0.454 31.230 31.823 -0.232 0.000 0.648 380 V HN 0.329 nan 8.190 nan 0.000 0.447 381 L N 0.515 121.742 121.223 0.006 0.000 2.591 381 L HA 0.331 4.671 4.340 -0.001 0.000 0.228 381 L C 1.484 178.502 176.870 0.246 0.000 1.133 381 L CA 0.562 55.447 54.840 0.074 0.000 0.880 381 L CB -0.822 41.389 42.059 0.254 0.000 1.033 381 L HN 0.521 nan 8.230 nan 0.000 0.450 382 G N 1.103 109.997 108.800 0.157 0.000 2.371 382 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.299 382 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.299 382 G C 0.060 175.040 174.900 0.133 0.000 1.014 382 G CA 0.736 45.923 45.100 0.144 0.000 1.097 382 G HN 0.399 nan 8.290 nan 0.000 0.512 383 S N -1.025 114.729 115.700 0.090 0.000 2.592 383 S HA 0.516 4.986 4.470 -0.001 0.000 0.275 383 S C 0.593 175.130 174.600 -0.106 0.000 1.169 383 S CA -0.341 57.859 58.200 0.001 0.000 0.958 383 S CB 1.466 64.675 63.200 0.016 0.000 1.095 383 S HN 0.146 nan 8.310 nan 0.000 0.471 384 Q N 2.059 121.805 119.800 -0.090 0.000 2.472 384 Q HA 0.147 4.487 4.340 -0.001 0.000 0.208 384 Q C 1.431 177.384 176.000 -0.079 0.000 0.958 384 Q CA 0.692 56.466 55.803 -0.049 0.000 0.932 384 Q CB -0.043 28.709 28.738 0.023 0.000 1.007 384 Q HN 0.814 nan 8.270 nan 0.000 0.508 385 E N -0.056 119.941 120.200 -0.338 0.000 2.274 385 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 385 E C 1.405 177.653 176.600 -0.586 0.000 0.996 385 E CA 0.579 56.706 56.400 -0.455 0.000 0.840 385 E CB 0.208 29.465 29.700 -0.737 0.000 0.772 385 E HN 0.314 nan 8.360 nan 0.000 0.491 386 A N 0.639 123.050 122.820 -0.681 0.000 2.076 386 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 386 A C 1.917 179.604 177.584 0.172 0.000 1.160 386 A CA 0.827 52.777 52.037 -0.145 0.000 0.653 386 A CB -0.313 18.767 19.000 0.133 0.000 0.801 386 A HN 0.212 nan 8.150 nan 0.000 0.455 387 L N -0.605 120.582 121.223 -0.060 0.000 2.611 387 L HA 0.108 4.448 4.340 -0.001 0.000 0.229 387 L C 0.215 176.774 176.870 -0.518 0.000 1.137 387 L CA -0.053 54.629 54.840 -0.263 0.000 0.901 387 L CB -0.154 41.660 42.059 -0.408 0.000 1.098 387 L HN 0.412 nan 8.230 nan 0.000 0.456 388 H N 0.580 119.787 119.070 0.229 0.000 2.355 388 H HA 0.288 4.843 4.556 -0.000 0.000 0.232 388 H C -2.318 173.230 175.328 0.367 0.000 1.422 388 H CA -1.784 54.399 56.048 0.225 0.000 1.261 388 H CB 0.066 29.910 29.762 0.137 0.000 1.595 388 H HN 0.060 nan 8.280 nan 0.000 0.529 389 P HA -0.046 nan 4.420 nan 0.000 0.269 389 P C 1.350 178.707 177.300 0.096 0.000 1.209 389 P CA -0.008 63.062 63.100 -0.050 0.000 0.776 389 P CB 1.903 33.514 31.700 -0.148 0.000 0.876 390 V N -1.594 118.391 119.914 0.119 0.000 3.590 390 V HA 0.224 4.344 4.120 -0.001 0.000 0.265 390 V C 0.904 177.118 176.094 0.201 0.000 1.239 390 V CA 0.757 63.160 62.300 0.172 0.000 1.117 390 V CB -1.083 30.860 31.823 0.200 0.000 0.818 390 V HN 0.718 nan 8.190 nan 0.000 0.451 391 H N -1.053 118.059 119.070 0.069 0.000 3.005 391 H HA 0.426 4.982 4.556 -0.000 0.000 0.311 391 H C -2.551 172.911 175.328 0.224 0.000 1.366 391 H CA -0.455 55.618 56.048 0.042 0.000 1.210 391 H CB 2.390 32.082 29.762 -0.116 0.000 1.894 391 H HN 0.148 nan 8.280 nan 0.000 0.520 392 Y N 2.375 122.255 120.300 -0.699 0.000 2.401 392 Y HA 0.364 4.914 4.550 -0.001 0.000 0.330 392 Y C -1.560 174.042 175.900 -0.497 0.000 1.071 392 Y CA -0.554 57.328 58.100 -0.363 0.000 1.049 392 Y CB 1.790 40.108 38.460 -0.236 0.000 1.239 392 Y HN 0.678 nan 8.280 nan 0.000 0.437 393 E N 4.271 124.040 120.200 -0.717 0.000 2.222 393 E HA 0.465 4.815 4.350 -0.001 0.000 0.267 393 E C -1.618 174.543 176.600 -0.732 0.000 0.884 393 E CA -0.544 55.559 56.400 -0.495 0.000 0.764 393 E CB 1.426 31.104 29.700 -0.035 0.000 1.169 393 E HN 0.694 nan 8.360 nan 0.000 0.413 394 E N 1.847 121.740 120.200 -0.511 0.000 2.383 394 E HA 0.608 4.958 4.350 -0.001 0.000 0.275 394 E C -1.229 175.288 176.600 -0.139 0.000 0.918 394 E CA -1.184 55.032 56.400 -0.306 0.000 0.764 394 E CB 1.903 31.440 29.700 -0.271 0.000 1.252 394 E HN 0.135 nan 8.360 nan 0.000 0.449 395 K N 1.687 122.042 120.400 -0.074 0.000 2.507 395 K HA 0.304 4.623 4.320 -0.001 0.000 0.252 395 K C -1.530 174.952 176.600 -0.196 0.000 0.943 395 K CA -0.650 55.524 56.287 -0.188 0.000 0.808 395 K CB 1.472 33.846 32.500 -0.209 0.000 1.142 395 K HN 0.522 nan 8.250 nan 0.000 0.426 396 N N 4.353 122.909 118.700 -0.240 0.000 2.439 396 N HA 0.124 4.863 4.740 -0.001 0.000 0.249 396 N C -0.315 175.078 175.510 -0.195 0.000 1.003 396 N CA -0.338 52.640 53.050 -0.120 0.000 0.942 396 N CB 0.398 38.842 38.487 -0.071 0.000 1.115 396 N HN 0.688 nan 8.380 nan 0.000 0.505 397 W N 2.302 123.604 121.300 0.004 0.000 2.658 397 W HA 0.073 4.733 4.660 -0.000 0.000 0.263 397 W C 2.168 178.680 176.519 -0.012 0.000 1.274 397 W CA -0.014 57.334 57.345 0.005 0.000 1.343 397 W CB -0.351 29.111 29.460 0.004 0.000 1.106 397 W HN 0.593 nan 8.180 nan 0.000 0.615 398 C N 0.253 119.630 119.300 0.129 0.000 2.398 398 C HA -0.230 4.230 4.460 -0.001 0.000 0.279 398 C C 1.763 176.766 174.990 0.021 0.000 1.250 398 C CA 1.199 60.253 59.018 0.061 0.000 1.786 398 C CB -1.369 26.389 27.740 0.029 0.000 2.018 398 C HN 0.392 nan 8.230 nan 0.000 0.494 399 E N 0.517 120.710 120.200 -0.012 0.000 2.463 399 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 399 E C -0.073 176.484 176.600 -0.072 0.000 1.041 399 E CA -0.063 56.307 56.400 -0.050 0.000 0.879 399 E CB -0.014 29.647 29.700 -0.065 0.000 0.997 399 E HN 0.591 nan 8.360 nan 0.000 0.478 400 E N 2.139 122.318 120.200 -0.034 0.000 2.166 400 E HA -0.052 4.298 4.350 -0.001 0.000 0.279 400 E C 0.973 177.553 176.600 -0.034 0.000 1.095 400 E CA 0.090 56.480 56.400 -0.017 0.000 0.888 400 E CB 0.983 30.755 29.700 0.120 0.000 1.041 400 E HN 0.404 nan 8.360 nan 0.000 0.414 401 Q N 2.723 122.430 119.800 -0.154 0.000 2.123 401 Q HA -0.142 4.198 4.340 -0.001 0.000 0.199 401 Q C 0.511 176.289 176.000 -0.372 0.000 0.966 401 Q CA 1.373 56.988 55.803 -0.312 0.000 0.845 401 Q CB -0.137 28.311 28.738 -0.483 0.000 0.907 401 Q HN 0.563 nan 8.270 nan 0.000 0.439 402 Y N 0.408 120.722 120.300 0.023 0.000 2.532 402 Y HA 0.297 4.847 4.550 0.000 0.000 0.283 402 Y C 1.247 177.192 175.900 0.075 0.000 1.181 402 Y CA -0.244 57.874 58.100 0.031 0.000 1.256 402 Y CB 0.894 39.362 38.460 0.013 0.000 1.112 402 Y HN 0.167 nan 8.280 nan 0.000 0.521 403 S N -1.757 114.058 115.700 0.192 0.000 3.056 403 S HA 0.276 4.746 4.470 -0.001 0.000 0.255 403 S C 1.804 176.482 174.600 0.130 0.000 1.079 403 S CA 0.477 58.802 58.200 0.208 0.000 0.810 403 S CB 0.747 64.166 63.200 0.366 0.000 0.810 403 S HN 0.533 nan 8.310 nan 0.000 0.477 404 G N 1.133 109.991 108.800 0.097 0.000 2.225 404 G HA2 0.119 4.078 3.960 -0.001 0.000 0.254 404 G HA3 0.119 4.078 3.960 -0.001 0.000 0.254 404 G C 0.551 175.489 174.900 0.063 0.000 0.988 404 G CA 0.085 45.211 45.100 0.044 0.000 0.625 404 G HN 1.490 nan 8.290 nan 0.000 0.527 405 G N -2.361 106.517 108.800 0.130 0.000 2.346 405 G HA2 0.489 4.449 3.960 -0.001 0.000 0.294 405 G HA3 0.489 4.449 3.960 -0.001 0.000 0.294 405 G C -0.782 174.174 174.900 0.094 0.000 1.294 405 G CA 0.232 45.408 45.100 0.127 0.000 0.962 405 G HN 1.531 nan 8.290 nan 0.000 0.508 406 C N -1.708 117.596 119.300 0.007 0.000 3.311 406 C HA 0.603 5.063 4.460 -0.001 0.000 0.325 406 C C 0.919 175.753 174.990 -0.260 0.000 1.352 406 C CA -0.618 58.338 59.018 -0.103 0.000 1.308 406 C CB 0.806 28.395 27.740 -0.252 0.000 1.619 406 C HN 0.749 nan 8.230 nan 0.000 0.469 407 Y N 0.617 120.846 120.300 -0.119 0.000 2.439 407 Y HA 0.193 4.743 4.550 -0.000 0.000 0.292 407 Y C 1.548 177.421 175.900 -0.046 0.000 1.130 407 Y CA 1.171 59.176 58.100 -0.158 0.000 1.254 407 Y CB -0.400 37.956 38.460 -0.173 0.000 1.000 407 Y HN 0.678 nan 8.280 nan 0.000 0.554 408 T N -1.523 113.128 114.554 0.163 0.000 2.665 408 T HA 0.738 5.088 4.350 -0.001 0.000 0.303 408 T C -1.390 173.412 174.700 0.170 0.000 1.334 408 T CA -0.415 61.816 62.100 0.217 0.000 1.011 408 T CB 0.696 69.794 68.868 0.383 0.000 1.573 408 T HN 0.089 nan 8.240 nan 0.000 0.492 409 A N 1.211 124.130 122.820 0.166 0.000 2.354 409 A HA 0.668 4.987 4.320 -0.001 0.000 0.269 409 A C -0.759 176.820 177.584 -0.008 0.000 1.109 409 A CA -0.312 51.715 52.037 -0.018 0.000 0.800 409 A CB -0.302 18.637 19.000 -0.102 0.000 1.045 409 A HN 0.799 nan 8.150 nan 0.000 0.489 410 Y N -0.762 119.348 120.300 -0.316 0.000 2.496 410 Y HA 0.769 5.318 4.550 -0.001 0.000 0.331 410 Y C -1.091 174.277 175.900 -0.887 0.000 1.140 410 Y CA -1.994 55.598 58.100 -0.847 0.000 1.166 410 Y CB 0.781 38.931 38.460 -0.517 0.000 1.249 410 Y HN 0.394 nan 8.280 nan 0.000 0.479 411 F N 3.347 122.553 119.950 -1.241 0.000 2.385 411 F HA 0.528 5.055 4.527 -0.000 0.000 0.360 411 F C -2.262 173.465 175.800 -0.122 0.000 1.122 411 F CA -2.600 55.043 58.000 -0.596 0.000 1.090 411 F CB 1.306 39.975 39.000 -0.552 0.000 1.150 411 F HN 0.345 nan 8.300 nan 0.000 0.472 412 P HA 0.151 nan 4.420 nan 0.000 0.272 412 P C -2.593 174.827 177.300 0.200 0.000 1.230 412 P CA -1.294 61.914 63.100 0.179 0.000 0.788 412 P CB 0.107 31.867 31.700 0.101 0.000 0.949 413 P HA 0.002 nan 4.420 nan 0.000 0.265 413 P C 1.084 178.477 177.300 0.154 0.000 1.187 413 P CA 1.547 64.757 63.100 0.183 0.000 0.766 413 P CB -0.028 31.759 31.700 0.145 0.000 0.820 414 G N 2.361 111.252 108.800 0.152 0.000 2.363 414 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.238 414 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.238 414 G C 0.975 175.930 174.900 0.092 0.000 1.062 414 G CA 0.207 45.363 45.100 0.094 0.000 0.629 414 G HN 0.437 nan 8.290 nan 0.000 0.514 415 I N 0.883 121.561 120.570 0.179 0.000 2.394 415 I HA 0.029 4.198 4.170 -0.001 0.000 0.251 415 I C 2.655 178.956 176.117 0.306 0.000 1.136 415 I CA 2.276 63.712 61.300 0.226 0.000 1.425 415 I CB -1.011 37.095 38.000 0.176 0.000 1.079 415 I HN 0.489 nan 8.210 nan 0.000 0.425 416 M N 1.141 120.966 119.600 0.375 0.000 2.099 416 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 416 M C 2.284 178.668 176.300 0.140 0.000 1.067 416 M CA 2.329 57.788 55.300 0.266 0.000 1.124 416 M CB -0.696 31.952 32.600 0.079 0.000 1.353 416 M HN 0.311 nan 8.290 nan 0.000 0.410 417 T N -2.131 112.484 114.554 0.103 0.000 2.995 417 T HA -0.074 4.276 4.350 -0.001 0.000 0.269 417 T C 1.837 176.482 174.700 -0.092 0.000 1.091 417 T CA 1.296 63.422 62.100 0.043 0.000 1.128 417 T CB -0.401 68.498 68.868 0.052 0.000 0.891 417 T HN 0.597 nan 8.240 nan 0.000 0.492 418 Q N -0.327 119.361 119.800 -0.187 0.000 2.061 418 Q HA 0.073 4.412 4.340 -0.001 0.000 0.195 418 Q C 0.997 176.662 176.000 -0.557 0.000 0.967 418 Q CA 1.150 56.657 55.803 -0.493 0.000 0.829 418 Q CB 0.143 28.384 28.738 -0.829 0.000 0.900 418 Q HN 0.792 nan 8.270 nan 0.000 0.450 419 Y N -2.941 117.328 120.300 -0.051 0.000 2.499 419 Y HA 0.300 4.849 4.550 -0.001 0.000 0.253 419 Y C 1.758 177.561 175.900 -0.161 0.000 1.105 419 Y CA -0.120 57.912 58.100 -0.114 0.000 1.240 419 Y CB 0.524 38.925 38.460 -0.098 0.000 1.289 419 Y HN 0.154 nan 8.280 nan 0.000 0.534 420 G N 1.125 109.944 108.800 0.031 0.000 2.479 420 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 420 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 420 G C 1.487 176.036 174.900 -0.586 0.000 1.115 420 G CA 0.752 45.848 45.100 -0.006 0.000 0.757 420 G HN 0.339 nan 8.290 nan 0.000 0.560 421 R N 0.057 119.886 120.500 -1.118 0.000 2.152 421 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 421 R C 2.140 177.972 176.300 -0.780 0.000 1.117 421 R CA 1.250 56.258 56.100 -1.820 0.000 0.981 421 R CB -0.393 29.163 30.300 -1.240 0.000 0.870 421 R HN 0.457 nan 8.270 nan 0.000 0.451 422 V N -1.304 118.349 119.914 -0.436 0.000 3.421 422 V HA 0.141 4.260 4.120 -0.001 0.000 0.316 422 V C 1.620 177.590 176.094 -0.205 0.000 1.347 422 V CA 0.003 62.152 62.300 -0.253 0.000 1.183 422 V CB -0.370 31.322 31.823 -0.219 0.000 1.092 422 V HN 0.096 nan 8.190 nan 0.000 0.433 423 I N 2.498 122.989 120.570 -0.130 0.000 2.248 423 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 423 I C 2.280 178.382 176.117 -0.024 0.000 1.107 423 I CA 2.393 63.679 61.300 -0.022 0.000 1.373 423 I CB 0.022 38.125 38.000 0.170 0.000 1.055 423 I HN 0.621 nan 8.210 nan 0.000 0.418 424 R N 0.034 120.575 120.500 0.069 0.000 2.572 424 R HA 0.227 4.566 4.340 -0.001 0.000 0.370 424 R C 0.563 176.967 176.300 0.172 0.000 1.005 424 R CA -0.411 55.779 56.100 0.150 0.000 1.146 424 R CB -0.533 29.948 30.300 0.301 0.000 1.390 424 R HN 0.363 nan 8.270 nan 0.000 0.553 425 Q N 2.741 122.568 119.800 0.045 0.000 2.300 425 Q HA 0.168 4.508 4.340 -0.001 0.000 0.280 425 Q C -2.026 174.029 176.000 0.091 0.000 1.033 425 Q CA -1.818 54.023 55.803 0.063 0.000 0.903 425 Q CB 0.767 29.489 28.738 -0.027 0.000 1.195 425 Q HN 0.036 nan 8.270 nan 0.000 0.386 426 P HA -0.038 nan 4.420 nan 0.000 0.268 426 P C -1.263 176.041 177.300 0.006 0.000 1.205 426 P CA -0.023 63.079 63.100 0.004 0.000 0.771 426 P CB 0.632 32.110 31.700 -0.369 0.000 0.858 427 V N 3.592 123.545 119.914 0.065 0.000 2.311 427 V HA 0.448 4.568 4.120 -0.001 0.000 0.275 427 V C 1.336 177.363 176.094 -0.112 0.000 1.022 427 V CA 0.588 62.875 62.300 -0.021 0.000 0.830 427 V CB -0.018 31.806 31.823 0.002 0.000 1.012 427 V HN 1.012 nan 8.190 nan 0.000 0.452 428 G N 6.080 114.820 108.800 -0.100 0.000 2.665 428 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.326 428 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.326 428 G C 0.742 175.549 174.900 -0.155 0.000 1.231 428 G CA 0.920 45.969 45.100 -0.085 0.000 0.992 428 G HN 0.663 nan 8.290 nan 0.000 0.549 429 R N 0.232 120.663 120.500 -0.114 0.000 2.480 429 R HA 0.436 4.775 4.340 -0.001 0.000 0.277 429 R C 0.256 176.516 176.300 -0.067 0.000 1.008 429 R CA -0.124 55.947 56.100 -0.048 0.000 1.090 429 R CB 0.079 30.314 30.300 -0.107 0.000 1.234 429 R HN 0.405 nan 8.270 nan 0.000 0.549 430 I N 1.127 121.505 120.570 -0.320 0.000 2.339 430 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 430 I C -0.509 175.171 176.117 -0.729 0.000 0.994 430 I CA -0.590 60.484 61.300 -0.376 0.000 1.191 430 I CB 0.921 38.710 38.000 -0.353 0.000 1.343 430 I HN -0.130 nan 8.210 nan 0.000 0.458 431 F N 5.307 125.075 119.950 -0.303 0.000 2.538 431 F HA 0.569 5.096 4.527 -0.001 0.000 0.325 431 F C -0.443 175.136 175.800 -0.369 0.000 1.066 431 F CA -0.648 57.249 58.000 -0.171 0.000 0.946 431 F CB 1.547 40.514 39.000 -0.055 0.000 1.199 431 F HN 0.142 nan 8.300 nan 0.000 0.473 432 F N 1.382 121.443 119.950 0.185 0.000 2.477 432 F HA 0.718 5.245 4.527 -0.001 0.000 0.335 432 F C 0.324 176.195 175.800 0.118 0.000 1.130 432 F CA -0.535 57.536 58.000 0.118 0.000 0.948 432 F CB 1.292 40.337 39.000 0.076 0.000 1.154 432 F HN 0.590 nan 8.300 nan 0.000 0.439 433 A N 2.028 124.983 122.820 0.225 0.000 3.540 433 A HA 0.977 5.296 4.320 -0.001 0.000 0.180 433 A C 0.233 177.926 177.584 0.182 0.000 1.231 433 A CA -0.514 51.621 52.037 0.163 0.000 0.873 433 A CB 0.256 19.309 19.000 0.087 0.000 1.548 433 A HN 1.587 nan 8.150 nan 0.000 0.570 434 G N -2.296 106.592 108.800 0.147 0.000 2.785 434 G HA2 0.109 4.068 3.960 -0.001 0.000 0.686 434 G HA3 0.109 4.068 3.960 -0.001 0.000 0.686 434 G C 0.426 175.444 174.900 0.197 0.000 1.155 434 G CA 0.612 45.808 45.100 0.160 0.000 0.760 434 G HN 1.515 nan 8.290 nan 0.000 0.624 435 T N 0.336 115.011 114.554 0.201 0.000 2.803 435 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 435 T C 2.121 177.020 174.700 0.332 0.000 1.052 435 T CA 2.670 64.923 62.100 0.255 0.000 1.136 435 T CB -0.177 68.838 68.868 0.245 0.000 0.864 435 T HN 0.633 nan 8.240 nan 0.000 0.467 436 E N 0.512 120.904 120.200 0.320 0.000 2.401 436 E HA -0.052 4.298 4.350 -0.001 0.000 0.199 436 E C 2.058 178.891 176.600 0.389 0.000 1.023 436 E CA 1.371 58.000 56.400 0.382 0.000 0.859 436 E CB -0.162 29.712 29.700 0.290 0.000 0.780 436 E HN 0.697 nan 8.360 nan 0.000 0.523 437 T N -3.056 111.702 114.554 0.340 0.000 3.092 437 T HA 0.522 4.872 4.350 -0.001 0.000 0.258 437 T C 0.702 175.638 174.700 0.393 0.000 1.031 437 T CA -0.087 62.221 62.100 0.346 0.000 0.925 437 T CB 0.304 69.352 68.868 0.300 0.000 1.036 437 T HN 0.081 nan 8.240 nan 0.000 0.544 438 A N 1.572 124.631 122.820 0.399 0.000 2.332 438 A HA 0.578 4.897 4.320 -0.001 0.000 0.258 438 A C 1.494 179.355 177.584 0.463 0.000 1.087 438 A CA 0.068 52.344 52.037 0.398 0.000 0.802 438 A CB 0.496 19.696 19.000 0.333 0.000 1.042 438 A HN 0.500 nan 8.150 nan 0.000 0.489 439 T N -2.274 112.526 114.554 0.411 0.000 2.985 439 T HA 0.264 4.613 4.350 -0.001 0.000 0.254 439 T C 0.363 175.154 174.700 0.151 0.000 1.021 439 T CA 0.346 62.666 62.100 0.366 0.000 0.957 439 T CB -0.102 68.912 68.868 0.243 0.000 1.047 439 T HN 0.622 nan 8.240 nan 0.000 0.511 440 K N -0.112 120.360 120.400 0.121 0.000 2.471 440 K HA 0.338 4.657 4.320 -0.001 0.000 0.252 440 K C -1.300 175.348 176.600 0.080 0.000 0.938 440 K CA -0.784 55.477 56.287 -0.044 0.000 0.796 440 K CB 1.085 33.598 32.500 0.021 0.000 1.161 440 K HN 0.279 nan 8.250 nan 0.000 0.425 441 W N 1.313 122.466 121.300 -0.246 0.000 4.435 441 W HA -0.255 4.405 4.660 -0.001 0.000 0.351 441 W C 0.349 176.887 176.519 0.032 0.000 1.319 441 W CA 0.798 57.967 57.345 -0.294 0.000 0.791 441 W CB -1.756 27.503 29.460 -0.336 0.000 2.419 441 W HN 0.511 nan 8.180 nan 0.000 1.406 442 S N 0.612 116.429 115.700 0.195 0.000 2.560 442 S HA 0.413 4.882 4.470 -0.001 0.000 0.284 442 S C 1.364 176.261 174.600 0.496 0.000 1.327 442 S CA 1.558 59.977 58.200 0.365 0.000 1.055 442 S CB 0.940 64.416 63.200 0.460 0.000 0.868 442 S HN 1.434 nan 8.310 nan 0.000 0.506 443 G N 2.687 111.806 108.800 0.531 0.000 2.176 443 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.232 443 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.232 443 G C -0.250 174.768 174.900 0.196 0.000 0.986 443 G CA 0.328 45.719 45.100 0.486 0.000 0.643 443 G HN 0.711 nan 8.290 nan 0.000 0.522 444 Y N -1.153 119.287 120.300 0.233 0.000 2.633 444 Y HA 0.691 5.241 4.550 -0.000 0.000 0.339 444 Y C 1.734 177.691 175.900 0.096 0.000 1.045 444 Y CA -0.829 57.356 58.100 0.141 0.000 1.098 444 Y CB 1.018 39.569 38.460 0.152 0.000 1.296 444 Y HN -0.046 nan 8.280 nan 0.000 0.494 445 M N -0.141 119.590 119.600 0.218 0.000 2.175 445 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 445 M C 1.804 178.185 176.300 0.136 0.000 1.063 445 M CA 1.762 57.146 55.300 0.141 0.000 1.119 445 M CB -0.169 32.503 32.600 0.120 0.000 1.377 445 M HN 0.778 nan 8.290 nan 0.000 0.415 446 E N 0.867 121.135 120.200 0.113 0.000 2.049 446 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 446 E C 1.939 178.633 176.600 0.157 0.000 1.007 446 E CA 2.183 58.621 56.400 0.064 0.000 0.809 446 E CB -0.709 28.929 29.700 -0.105 0.000 0.749 446 E HN 0.432 nan 8.360 nan 0.000 0.450 447 G N -0.124 108.827 108.800 0.252 0.000 2.422 447 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 447 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 447 G C 1.684 176.713 174.900 0.216 0.000 1.140 447 G CA 1.059 46.319 45.100 0.266 0.000 0.775 447 G HN 0.477 nan 8.290 nan 0.000 0.545 448 A N 0.403 123.336 122.820 0.188 0.000 1.865 448 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 448 A C 2.622 180.266 177.584 0.101 0.000 1.191 448 A CA 2.023 54.144 52.037 0.139 0.000 0.623 448 A CB -0.780 18.288 19.000 0.113 0.000 0.826 448 A HN 0.265 nan 8.150 nan 0.000 0.444 449 V N 0.289 120.256 119.914 0.087 0.000 2.255 449 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 449 V C 2.583 178.714 176.094 0.061 0.000 1.051 449 V CA 2.347 64.681 62.300 0.057 0.000 1.018 449 V CB -0.884 30.969 31.823 0.050 0.000 0.641 449 V HN 0.780 nan 8.190 nan 0.000 0.445 450 E N 0.515 120.773 120.200 0.097 0.000 2.070 450 E HA -0.290 4.060 4.350 -0.001 0.000 0.197 450 E C 2.159 178.794 176.600 0.059 0.000 1.004 450 E CA 1.841 58.303 56.400 0.103 0.000 0.805 450 E CB -0.193 29.614 29.700 0.180 0.000 0.744 450 E HN 0.564 nan 8.360 nan 0.000 0.451 451 A N 0.530 123.407 122.820 0.095 0.000 1.968 451 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 451 A C 2.357 179.948 177.584 0.012 0.000 1.169 451 A CA 1.389 53.469 52.037 0.071 0.000 0.638 451 A CB -0.770 18.321 19.000 0.152 0.000 0.812 451 A HN 0.442 nan 8.150 nan 0.000 0.446 452 G N -0.235 108.574 108.800 0.015 0.000 2.404 452 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.215 452 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.215 452 G C 1.418 176.280 174.900 -0.063 0.000 1.174 452 G CA 0.914 46.006 45.100 -0.014 0.000 0.780 452 G HN 0.624 nan 8.290 nan 0.000 0.537 453 E N -0.194 119.969 120.200 -0.062 0.000 2.150 453 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 453 E C 2.503 178.997 176.600 -0.177 0.000 0.985 453 E CA 0.326 56.671 56.400 -0.091 0.000 0.814 453 E CB -0.073 29.598 29.700 -0.047 0.000 0.752 453 E HN 0.326 nan 8.360 nan 0.000 0.466 454 R N 0.992 121.353 120.500 -0.231 0.000 2.090 454 R HA -0.031 4.308 4.340 -0.001 0.000 0.228 454 R C 2.104 178.177 176.300 -0.378 0.000 1.110 454 R CA 1.166 57.007 56.100 -0.430 0.000 0.973 454 R CB -0.099 29.773 30.300 -0.714 0.000 0.869 454 R HN 0.116 nan 8.270 nan 0.000 0.440 455 A N 1.027 123.706 122.820 -0.234 0.000 1.930 455 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 455 A C 2.387 179.791 177.584 -0.299 0.000 1.175 455 A CA 1.390 53.312 52.037 -0.192 0.000 0.627 455 A CB -0.624 18.355 19.000 -0.036 0.000 0.815 455 A HN 0.499 nan 8.150 nan 0.000 0.443 456 A N 0.133 122.804 122.820 -0.248 0.000 1.892 456 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 456 A C 2.247 179.596 177.584 -0.392 0.000 1.188 456 A CA 1.715 53.583 52.037 -0.281 0.000 0.631 456 A CB -0.530 18.351 19.000 -0.198 0.000 0.822 456 A HN 0.547 nan 8.150 nan 0.000 0.447 457 R N -0.712 119.564 120.500 -0.374 0.000 2.120 457 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 457 R C 2.122 178.154 176.300 -0.447 0.000 1.123 457 R CA 1.432 57.292 56.100 -0.399 0.000 0.975 457 R CB -0.274 29.832 30.300 -0.322 0.000 0.866 457 R HN 0.703 nan 8.270 nan 0.000 0.446 458 E N 0.075 119.963 120.200 -0.521 0.000 2.072 458 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 458 E C 1.989 177.992 176.600 -0.995 0.000 0.985 458 E CA 1.186 57.191 56.400 -0.658 0.000 0.801 458 E CB 0.117 29.417 29.700 -0.665 0.000 0.750 458 E HN 0.070 nan 8.360 nan 0.000 0.452 459 V N 1.252 120.513 119.914 -1.089 0.000 2.407 459 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 459 V C 2.220 177.843 176.094 -0.785 0.000 1.055 459 V CA 1.381 63.028 62.300 -1.088 0.000 1.049 459 V CB -0.340 31.010 31.823 -0.789 0.000 0.662 459 V HN 0.281 nan 8.190 nan 0.000 0.455 460 L N 0.214 121.089 121.223 -0.580 0.000 2.141 460 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 460 L C 2.362 179.026 176.870 -0.343 0.000 1.094 460 L CA 1.654 56.214 54.840 -0.468 0.000 0.763 460 L CB -0.662 41.038 42.059 -0.598 0.000 0.908 460 L HN 0.447 nan 8.230 nan 0.000 0.437 461 N N 0.487 118.988 118.700 -0.332 0.000 2.058 461 N HA -0.148 4.591 4.740 -0.001 0.000 0.191 461 N C 1.931 177.353 175.510 -0.146 0.000 1.037 461 N CA 1.686 54.617 53.050 -0.197 0.000 0.848 461 N CB -0.391 37.999 38.487 -0.161 0.000 1.021 461 N HN 0.154 nan 8.380 nan 0.000 0.422 462 G N 0.913 109.597 108.800 -0.194 0.000 2.574 462 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.220 462 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.220 462 G C 1.371 176.273 174.900 0.004 0.000 1.173 462 G CA 1.116 46.188 45.100 -0.046 0.000 0.772 462 G HN 0.381 nan 8.290 nan 0.000 0.585 463 L N 0.843 121.987 121.223 -0.132 0.000 2.622 463 L HA 0.188 4.527 4.340 -0.001 0.000 0.233 463 L C 2.174 179.038 176.870 -0.010 0.000 1.156 463 L CA 0.459 55.288 54.840 -0.018 0.000 0.866 463 L CB -0.287 41.731 42.059 -0.069 0.000 0.980 463 L HN 0.467 nan 8.230 nan 0.000 0.448 464 G N 0.135 108.914 108.800 -0.033 0.000 2.148 464 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.254 464 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.254 464 G C 0.917 175.808 174.900 -0.016 0.000 0.981 464 G CA 0.503 45.597 45.100 -0.010 0.000 0.670 464 G HN 0.414 nan 8.290 nan 0.000 0.528 465 K N -0.960 119.410 120.400 -0.051 0.000 2.393 465 K HA 0.480 4.800 4.320 -0.001 0.000 0.193 465 K C 0.424 177.008 176.600 -0.027 0.000 1.026 465 K CA 0.520 56.798 56.287 -0.015 0.000 1.064 465 K CB 0.965 33.464 32.500 -0.002 0.000 0.833 465 K HN 0.270 nan 8.250 nan 0.000 0.521 466 V N 1.151 121.009 119.914 -0.094 0.000 2.888 466 V HA 0.122 4.241 4.120 -0.001 0.000 0.309 466 V C -0.232 175.827 176.094 -0.058 0.000 1.114 466 V CA -0.995 61.255 62.300 -0.083 0.000 0.940 466 V CB 2.276 33.975 31.823 -0.207 0.000 1.021 466 V HN 0.220 nan 8.190 nan 0.000 0.426 467 T N 0.094 114.637 114.554 -0.018 0.000 2.816 467 T HA 0.271 4.620 4.350 -0.001 0.000 0.282 467 T C 1.050 175.752 174.700 0.004 0.000 0.993 467 T CA -0.261 61.839 62.100 0.000 0.000 0.994 467 T CB 1.260 70.141 68.868 0.021 0.000 1.025 467 T HN 0.750 nan 8.240 nan 0.000 0.529 468 E N 0.837 121.054 120.200 0.027 0.000 2.070 468 E HA -0.247 4.103 4.350 -0.001 0.000 0.197 468 E C 2.146 178.795 176.600 0.083 0.000 1.004 468 E CA 1.582 58.016 56.400 0.056 0.000 0.805 468 E CB -0.147 29.595 29.700 0.069 0.000 0.744 468 E HN 0.760 nan 8.360 nan 0.000 0.451 469 K N -0.017 120.426 120.400 0.071 0.000 2.218 469 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 469 K C 1.015 177.672 176.600 0.094 0.000 1.046 469 K CA 1.674 58.011 56.287 0.083 0.000 0.933 469 K CB -0.029 32.507 32.500 0.060 0.000 0.728 469 K HN 0.019 nan 8.250 nan 0.000 0.454 470 D N 0.747 121.184 120.400 0.062 0.000 2.367 470 D HA 0.177 4.817 4.640 -0.001 0.000 0.207 470 D C 1.857 178.162 176.300 0.008 0.000 1.034 470 D CA 0.055 54.080 54.000 0.041 0.000 0.861 470 D CB 0.096 40.906 40.800 0.017 0.000 0.943 470 D HN 0.217 nan 8.370 nan 0.000 0.515 471 I N -0.543 120.023 120.570 -0.006 0.000 2.163 471 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 471 I C 0.320 176.317 176.117 -0.200 0.000 1.085 471 I CA 1.032 62.246 61.300 -0.143 0.000 1.347 471 I CB -0.009 37.907 38.000 -0.140 0.000 1.044 471 I HN -0.030 nan 8.210 nan 0.000 0.408 472 W N 0.696 122.003 121.300 0.012 0.000 2.294 472 W HA 0.500 5.160 4.660 -0.001 0.000 0.314 472 W C -0.754 175.780 176.519 0.024 0.000 1.044 472 W CA -0.424 56.936 57.345 0.026 0.000 1.284 472 W CB 1.013 30.495 29.460 0.037 0.000 1.231 472 W HN -0.386 nan 8.180 nan 0.000 0.419 473 V N 4.310 124.345 119.914 0.201 0.000 2.448 473 V HA 0.284 4.403 4.120 -0.001 0.000 0.295 473 V C 0.044 176.219 176.094 0.135 0.000 1.025 473 V CA -1.209 61.170 62.300 0.131 0.000 0.859 473 V CB 1.406 33.273 31.823 0.072 0.000 0.988 473 V HN 0.502 nan 8.190 nan 0.000 0.431 474 Q N 2.440 122.307 119.800 0.112 0.000 2.327 474 Q HA 0.506 4.845 4.340 -0.001 0.000 0.254 474 Q C -0.377 175.667 176.000 0.073 0.000 0.952 474 Q CA -0.523 55.337 55.803 0.096 0.000 0.884 474 Q CB 1.149 29.932 28.738 0.076 0.000 1.224 474 Q HN 0.552 nan 8.270 nan 0.000 0.422 475 E N 3.263 123.507 120.200 0.072 0.000 2.257 475 E HA 0.198 4.547 4.350 -0.001 0.000 0.278 475 E C -2.186 174.440 176.600 0.043 0.000 1.049 475 E CA -2.013 54.421 56.400 0.056 0.000 0.876 475 E CB 0.359 30.094 29.700 0.059 0.000 1.035 475 E HN 0.444 nan 8.360 nan 0.000 0.419 476 P HA -0.039 nan 4.420 nan 0.000 0.266 476 P C -0.537 176.778 177.300 0.024 0.000 1.193 476 P CA 0.104 63.220 63.100 0.027 0.000 0.770 476 P CB 0.402 32.115 31.700 0.022 0.000 0.836 477 E N 1.667 121.879 120.200 0.021 0.000 2.384 477 E HA 0.083 4.432 4.350 -0.001 0.000 0.266 477 E C -0.113 176.494 176.600 0.012 0.000 1.012 477 E CA -0.332 56.079 56.400 0.017 0.000 0.901 477 E CB 0.414 30.122 29.700 0.015 0.000 0.967 477 E HN 0.362 nan 8.360 nan 0.000 0.435 478 S N 3.322 119.027 115.700 0.008 0.000 2.549 478 S HA 0.009 4.479 4.470 -0.001 0.000 0.286 478 S C 0.715 175.318 174.600 0.005 0.000 1.314 478 S CA 0.038 58.242 58.200 0.006 0.000 1.062 478 S CB 0.698 63.897 63.200 -0.002 0.000 0.865 478 S HN 0.611 nan 8.310 nan 0.000 0.498 479 K N 2.598 123.002 120.400 0.007 0.000 2.243 479 K HA 0.022 4.342 4.320 -0.001 0.000 0.201 479 K C 1.087 177.690 176.600 0.005 0.000 1.051 479 K CA 0.866 57.156 56.287 0.006 0.000 0.970 479 K CB 0.065 32.570 32.500 0.007 0.000 0.755 479 K HN 0.594 nan 8.250 nan 0.000 0.465 480 D N 0.159 120.563 120.400 0.007 0.000 2.123 480 D HA -0.073 4.567 4.640 -0.001 0.000 0.200 480 D C 0.286 176.586 176.300 -0.001 0.000 0.976 480 D CA 1.017 55.021 54.000 0.008 0.000 0.831 480 D CB 0.347 41.156 40.800 0.015 0.000 0.974 480 D HN -0.097 nan 8.370 nan 0.000 0.469 481 V N 3.446 123.354 119.914 -0.009 0.000 2.271 481 V HA 0.226 4.345 4.120 -0.001 0.000 0.259 481 V C -2.309 173.773 176.094 -0.020 0.000 1.030 481 V CA -1.282 61.004 62.300 -0.023 0.000 0.957 481 V CB 1.069 32.866 31.823 -0.045 0.000 1.186 481 V HN -0.008 nan 8.190 nan 0.000 0.471 482 P HA 0.355 nan 4.420 nan 0.000 0.276 482 P C -0.335 176.960 177.300 -0.007 0.000 1.244 482 P CA -0.249 62.847 63.100 -0.006 0.000 0.801 482 P CB 1.621 33.320 31.700 -0.002 0.000 1.006 483 A N 2.645 125.465 122.820 0.000 0.000 2.343 483 A HA 0.319 4.639 4.320 -0.001 0.000 0.305 483 A C 0.265 177.850 177.584 0.002 0.000 1.308 483 A CA -0.469 51.571 52.037 0.006 0.000 0.949 483 A CB -0.652 18.359 19.000 0.019 0.000 1.148 483 A HN 0.362 nan 8.150 nan 0.000 0.545 484 V N 3.348 123.261 119.914 -0.002 0.000 2.572 484 V HA 0.024 4.144 4.120 -0.001 0.000 0.291 484 V C 0.958 177.048 176.094 -0.007 0.000 1.039 484 V CA -0.170 62.127 62.300 -0.004 0.000 1.055 484 V CB 0.927 32.746 31.823 -0.006 0.000 0.969 484 V HN 0.976 nan 8.190 nan 0.000 0.482 485 E N 4.203 124.397 120.200 -0.010 0.000 2.415 485 E HA 0.045 4.394 4.350 -0.001 0.000 0.263 485 E C -0.347 176.232 176.600 -0.036 0.000 0.995 485 E CA -0.486 55.903 56.400 -0.017 0.000 0.915 485 E CB 0.456 30.147 29.700 -0.015 0.000 0.951 485 E HN 0.419 nan 8.360 nan 0.000 0.449 486 I N 4.716 125.258 120.570 -0.048 0.000 2.533 486 I HA 0.021 4.191 4.170 -0.001 0.000 0.284 486 I C 0.671 176.693 176.117 -0.159 0.000 1.109 486 I CA 0.332 61.569 61.300 -0.105 0.000 1.412 486 I CB -0.067 37.880 38.000 -0.088 0.000 1.396 486 I HN 0.499 nan 8.210 nan 0.000 0.543 487 T N 2.952 117.367 114.554 -0.232 0.000 2.887 487 T HA 0.631 4.980 4.350 -0.001 0.000 0.288 487 T C -0.618 173.826 174.700 -0.426 0.000 1.021 487 T CA -0.867 61.104 62.100 -0.214 0.000 1.000 487 T CB 1.633 70.457 68.868 -0.073 0.000 1.034 487 T HN 0.510 nan 8.240 nan 0.000 0.467 488 H N 0.766 119.849 119.070 0.023 0.000 2.469 488 H HA 0.553 5.108 4.556 -0.001 0.000 0.342 488 H C 0.854 176.212 175.328 0.049 0.000 1.115 488 H CA -0.506 55.562 56.048 0.033 0.000 1.204 488 H CB 1.355 31.122 29.762 0.008 0.000 1.492 488 H HN 0.990 nan 8.280 nan 0.000 0.499 489 T N -0.363 114.303 114.554 0.187 0.000 2.788 489 T HA -0.155 4.195 4.350 -0.001 0.000 0.333 489 T C 1.325 176.126 174.700 0.168 0.000 1.090 489 T CA -0.155 62.057 62.100 0.187 0.000 1.094 489 T CB 0.336 69.350 68.868 0.244 0.000 0.999 489 T HN 0.592 nan 8.240 nan 0.000 0.549 490 F N 0.483 120.421 119.950 -0.020 0.000 2.126 490 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 490 F C 1.918 177.661 175.800 -0.094 0.000 1.096 490 F CA 1.018 58.927 58.000 -0.152 0.000 1.255 490 F CB -0.495 38.272 39.000 -0.388 0.000 0.997 490 F HN 0.700 nan 8.300 nan 0.000 0.479 491 W N 0.765 122.087 121.300 0.037 0.000 2.418 491 W HA -0.056 4.604 4.660 -0.001 0.000 0.292 491 W C 2.464 178.948 176.519 -0.059 0.000 1.213 491 W CA 0.910 58.236 57.345 -0.031 0.000 1.283 491 W CB -0.367 29.174 29.460 0.134 0.000 1.119 491 W HN 0.013 nan 8.180 nan 0.000 0.542 492 E N 0.232 120.581 120.200 0.248 0.000 2.085 492 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 492 E C 2.097 178.688 176.600 -0.015 0.000 0.994 492 E CA 1.253 57.734 56.400 0.134 0.000 0.801 492 E CB -0.136 29.669 29.700 0.175 0.000 0.743 492 E HN 0.227 nan 8.360 nan 0.000 0.453 493 R N 0.009 120.464 120.500 -0.076 0.000 2.090 493 R HA 0.021 4.360 4.340 -0.001 0.000 0.228 493 R C 1.445 177.620 176.300 -0.208 0.000 1.110 493 R CA 1.114 57.121 56.100 -0.155 0.000 0.973 493 R CB 0.195 30.402 30.300 -0.155 0.000 0.869 493 R HN 0.097 nan 8.270 nan 0.000 0.440 494 N N -0.573 117.945 118.700 -0.305 0.000 2.197 494 N HA 0.091 4.831 4.740 -0.001 0.000 0.201 494 N C -0.135 175.306 175.510 -0.116 0.000 1.148 494 N CA -0.026 52.840 53.050 -0.308 0.000 0.883 494 N CB 0.796 38.895 38.487 -0.647 0.000 1.012 494 N HN 0.060 nan 8.380 nan 0.000 0.507 495 L N 3.057 124.287 121.223 0.011 0.000 2.483 495 L HA 0.109 4.449 4.340 -0.001 0.000 0.276 495 L C -1.767 175.107 176.870 0.006 0.000 1.213 495 L CA -0.890 54.006 54.840 0.093 0.000 0.843 495 L CB 0.201 42.355 42.059 0.158 0.000 1.107 495 L HN -0.046 nan 8.230 nan 0.000 0.487 496 P HA 0.172 nan 4.420 nan 0.000 0.282 496 P C -0.830 176.442 177.300 -0.047 0.000 1.259 496 P CA -0.641 62.440 63.100 -0.032 0.000 0.826 496 P CB 1.362 33.047 31.700 -0.025 0.000 1.064 497 S N 0.444 116.101 115.700 -0.072 0.000 2.587 497 S HA 0.033 4.503 4.470 -0.001 0.000 0.260 497 S C 1.620 176.177 174.600 -0.071 0.000 1.353 497 S CA -0.537 57.612 58.200 -0.085 0.000 0.995 497 S CB -0.552 62.593 63.200 -0.092 0.000 0.912 497 S HN 0.256 nan 8.310 nan 0.000 0.568 498 V N 1.281 121.153 119.914 -0.069 0.000 2.282 498 V HA -0.193 3.927 4.120 -0.001 0.000 0.249 498 V C 2.995 179.019 176.094 -0.117 0.000 1.057 498 V CA 2.458 64.705 62.300 -0.090 0.000 1.032 498 V CB -1.483 30.293 31.823 -0.079 0.000 0.645 498 V HN 1.073 nan 8.190 nan 0.000 0.447 499 S N 0.547 116.186 115.700 -0.101 0.000 2.370 499 S HA -0.144 4.326 4.470 -0.001 0.000 0.226 499 S C 2.070 176.622 174.600 -0.080 0.000 1.033 499 S CA 1.894 60.036 58.200 -0.097 0.000 1.011 499 S CB -0.666 62.490 63.200 -0.073 0.000 0.852 499 S HN 0.630 nan 8.310 nan 0.000 0.457 500 G N 1.502 110.260 108.800 -0.071 0.000 2.418 500 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.217 500 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.217 500 G C 1.356 176.225 174.900 -0.052 0.000 1.158 500 G CA 1.004 46.068 45.100 -0.060 0.000 0.771 500 G HN 0.500 nan 8.290 nan 0.000 0.545 501 L N 0.706 121.896 121.223 -0.055 0.000 1.956 501 L HA -0.080 4.260 4.340 -0.001 0.000 0.216 501 L C 2.853 179.694 176.870 -0.047 0.000 1.073 501 L CA 1.657 56.469 54.840 -0.047 0.000 0.762 501 L CB -0.704 41.319 42.059 -0.060 0.000 0.889 501 L HN 0.241 nan 8.230 nan 0.000 0.433 502 L N -0.695 120.483 121.223 -0.075 0.000 2.021 502 L HA -0.334 4.006 4.340 -0.001 0.000 0.215 502 L C 2.640 179.491 176.870 -0.032 0.000 1.074 502 L CA 1.915 56.713 54.840 -0.071 0.000 0.760 502 L CB -0.761 41.232 42.059 -0.109 0.000 0.889 502 L HN 0.306 nan 8.230 nan 0.000 0.433 503 K N -0.098 120.284 120.400 -0.030 0.000 2.103 503 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 503 K C 2.059 178.679 176.600 0.033 0.000 1.048 503 K CA 1.447 57.731 56.287 -0.005 0.000 0.930 503 K CB -0.162 32.322 32.500 -0.026 0.000 0.716 503 K HN 0.289 nan 8.250 nan 0.000 0.444 504 I N 0.503 121.082 120.570 0.015 0.000 2.235 504 I HA -0.212 3.957 4.170 -0.001 0.000 0.241 504 I C 2.229 178.413 176.117 0.112 0.000 1.085 504 I CA 0.770 62.094 61.300 0.040 0.000 1.378 504 I CB -0.060 37.941 38.000 0.001 0.000 1.076 504 I HN 0.099 nan 8.210 nan 0.000 0.415 505 I N 0.805 121.409 120.570 0.057 0.000 2.248 505 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 505 I C 2.465 178.615 176.117 0.055 0.000 1.107 505 I CA 1.768 63.096 61.300 0.047 0.000 1.373 505 I CB -0.572 37.430 38.000 0.003 0.000 1.055 505 I HN 0.316 nan 8.210 nan 0.000 0.418 506 G N -0.066 108.770 108.800 0.059 0.000 2.402 506 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.216 506 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.216 506 G C 1.569 176.521 174.900 0.087 0.000 1.162 506 G CA 0.305 45.435 45.100 0.050 0.000 0.777 506 G HN 0.364 nan 8.290 nan 0.000 0.539 507 F N 2.371 122.311 119.950 -0.017 0.000 2.171 507 F HA -0.107 4.419 4.527 -0.001 0.000 0.300 507 F C 2.791 178.588 175.800 -0.005 0.000 1.090 507 F CA 2.025 60.019 58.000 -0.010 0.000 1.293 507 F CB 0.127 39.122 39.000 -0.009 0.000 1.013 507 F HN 0.248 nan 8.300 nan 0.000 0.486 508 S N -2.341 113.450 115.700 0.151 0.000 2.535 508 S HA 0.018 4.488 4.470 -0.001 0.000 0.214 508 S C 1.655 176.258 174.600 0.004 0.000 0.980 508 S CA 0.650 58.882 58.200 0.053 0.000 0.907 508 S CB -0.422 62.852 63.200 0.124 0.000 0.790 508 S HN 0.295 nan 8.310 nan 0.000 0.510 509 T N 2.033 116.589 114.554 0.003 0.000 2.851 509 T HA -0.029 4.321 4.350 -0.001 0.000 0.262 509 T C 2.091 176.766 174.700 -0.041 0.000 1.043 509 T CA 1.488 63.582 62.100 -0.010 0.000 1.140 509 T CB -0.511 68.352 68.868 -0.009 0.000 0.872 509 T HN 0.622 nan 8.240 nan 0.000 0.446 510 S N 0.746 116.401 115.700 -0.075 0.000 2.353 510 S HA -0.111 4.359 4.470 -0.001 0.000 0.222 510 S C 2.134 176.650 174.600 -0.139 0.000 1.035 510 S CA 1.647 59.778 58.200 -0.114 0.000 1.025 510 S CB -0.589 62.518 63.200 -0.155 0.000 0.902 510 S HN 0.276 nan 8.310 nan 0.000 0.440 511 V N 1.529 121.322 119.914 -0.202 0.000 2.379 511 V HA -0.091 4.029 4.120 -0.001 0.000 0.245 511 V C 2.743 178.790 176.094 -0.078 0.000 1.044 511 V CA 2.079 64.263 62.300 -0.193 0.000 1.036 511 V CB -1.567 30.058 31.823 -0.331 0.000 0.664 511 V HN 0.570 nan 8.190 nan 0.000 0.453 512 T N 0.806 115.337 114.554 -0.039 0.000 2.755 512 T HA -0.327 4.023 4.350 -0.001 0.000 0.266 512 T C 1.965 176.710 174.700 0.075 0.000 1.041 512 T CA 1.977 64.085 62.100 0.014 0.000 1.147 512 T CB -0.425 68.461 68.868 0.030 0.000 0.847 512 T HN 0.614 nan 8.240 nan 0.000 0.478 513 A N 1.170 124.014 122.820 0.039 0.000 1.872 513 A HA 0.101 4.421 4.320 -0.001 0.000 0.214 513 A C 2.257 179.873 177.584 0.052 0.000 1.187 513 A CA 0.948 53.014 52.037 0.049 0.000 0.614 513 A CB -0.726 18.260 19.000 -0.024 0.000 0.826 513 A HN 0.460 nan 8.150 nan 0.000 0.442 514 L N 0.074 121.291 121.223 -0.010 0.000 2.201 514 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 514 L C 2.053 178.932 176.870 0.016 0.000 1.105 514 L CA 1.977 56.802 54.840 -0.025 0.000 0.775 514 L CB -1.140 40.879 42.059 -0.067 0.000 0.913 514 L HN 0.408 nan 8.230 nan 0.000 0.440 515 G N -1.587 107.231 108.800 0.030 0.000 2.848 515 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.208 515 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.208 515 G C 1.140 176.084 174.900 0.073 0.000 1.152 515 G CA -0.053 45.063 45.100 0.027 0.000 0.789 515 G HN 0.380 nan 8.290 nan 0.000 0.531 516 F N -0.235 119.719 119.950 0.007 0.000 2.602 516 F HA 0.275 4.801 4.527 -0.001 0.000 0.284 516 F C 2.336 178.149 175.800 0.023 0.000 1.111 516 F CA -0.172 57.858 58.000 0.050 0.000 1.405 516 F CB 0.174 39.182 39.000 0.014 0.000 1.121 516 F HN -0.025 nan 8.300 nan 0.000 0.603 517 V N 0.029 120.049 119.914 0.178 0.000 2.270 517 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 517 V C 2.316 178.384 176.094 -0.044 0.000 1.043 517 V CA 1.451 63.715 62.300 -0.060 0.000 1.014 517 V CB -0.602 31.109 31.823 -0.186 0.000 0.645 517 V HN 0.154 nan 8.190 nan 0.000 0.447 518 L N -1.136 120.110 121.223 0.037 0.000 2.083 518 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 518 L C 2.204 179.177 176.870 0.171 0.000 1.083 518 L CA 1.854 56.747 54.840 0.089 0.000 0.752 518 L CB -1.249 40.852 42.059 0.070 0.000 0.899 518 L HN 0.450 nan 8.230 nan 0.000 0.433 519 Y N -0.027 120.295 120.300 0.037 0.000 2.242 519 Y HA -0.245 4.305 4.550 -0.001 0.000 0.291 519 Y C 2.711 178.662 175.900 0.084 0.000 1.137 519 Y CA 1.591 59.701 58.100 0.017 0.000 1.181 519 Y CB 0.181 38.578 38.460 -0.106 0.000 0.989 519 Y HN 0.094 nan 8.280 nan 0.000 0.527 520 K N -0.391 120.082 120.400 0.122 0.000 2.031 520 K HA -0.197 4.123 4.320 -0.001 0.000 0.205 520 K C 1.788 178.492 176.600 0.173 0.000 1.049 520 K CA 1.515 57.862 56.287 0.100 0.000 0.939 520 K CB -0.634 31.993 32.500 0.212 0.000 0.717 520 K HN 0.452 nan 8.250 nan 0.000 0.438 521 Y N 1.556 121.855 120.300 -0.001 0.000 2.384 521 Y HA -0.187 4.362 4.550 -0.001 0.000 0.289 521 Y C 0.485 176.366 175.900 -0.032 0.000 1.152 521 Y CA 1.026 59.121 58.100 -0.009 0.000 1.258 521 Y CB 0.075 38.543 38.460 0.013 0.000 0.979 521 Y HN 0.219 nan 8.280 nan 0.000 0.549 522 K N -1.199 119.255 120.400 0.089 0.000 3.192 522 K HA -0.238 4.081 4.320 -0.001 0.000 0.278 522 K C -0.437 176.199 176.600 0.059 0.000 1.164 522 K CA 0.587 56.876 56.287 0.004 0.000 0.816 522 K CB -2.259 30.202 32.500 -0.066 0.000 1.256 522 K HN 0.268 nan 8.250 nan 0.000 0.497 523 L N 1.376 122.663 121.223 0.106 0.000 3.047 523 L HA 0.361 4.701 4.340 -0.001 0.000 0.242 523 L C -0.234 176.688 176.870 0.087 0.000 1.315 523 L CA -0.440 54.454 54.840 0.091 0.000 1.042 523 L CB 0.658 42.782 42.059 0.108 0.000 1.420 523 L HN 0.376 nan 8.230 nan 0.000 0.517 524 L N 0.000 121.281 121.223 0.097 0.000 2.949 524 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 524 L CA 0.000 54.895 54.840 0.092 0.000 0.813 524 L CB 0.000 42.153 42.059 0.156 0.000 0.961 524 L HN 0.000 nan 8.230 nan 0.000 0.502