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 1hto_1_C DATA FIRST_RESID 1 DATA SEQUENCE TPDDVFKLAK DEKVEYVDVR FCDLPGIMQH FTIPASAFDK SVFDDGLAFD DATA SEQUENCE GSSIRGFQSI HESDMLLLPD PETARIDPFR AAKTLNINFF VHDPFTLEPY DATA SEQUENCE SRDPRNIARK AENYLISTGI ADTAYFGAEA EFYIFDSVSF DSRANGSFYE DATA SEQUENCE VDAISGWWNT GAATEADNRG YKVRHKGGYF PVAPNDQYVD LRDKMLTNLI DATA SEQUENCE NSGFILEKGH HEVGSGGQAE INYQFNSLLH AADDMQLYKY IIKNTAWQNG DATA SEQUENCE KTVTFMPKPL FGDNGSGMHC HQSLWKDGAP LMYDETYAGL SDTARHYIGG DATA SEQUENCE LLHHAPSLLA FTNPTVNSYK RLVPGYEAPI NLVYSQRNRS ACVRIPITGS DATA SEQUENCE PKAKRLEFRS PDSSGNPYLA FSAMLMAGLD GIKNKIEPQA PVDKDLYELP DATA SEQUENCE PEEAASIPQT PTQLSDVIDR LEADHEYLTE GGVFTNDLIE TWISFKRENE DATA SEQUENCE EPVNIRPHPY EFALYYDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE SPGNIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.526 174.700 -0.290 0.000 1.109 1 T CA 0.000 62.009 62.100 -0.152 0.000 1.349 1 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 2 P HA -0.086 nan 4.420 nan 0.000 0.218 2 P C 1.026 177.840 177.300 -0.811 0.000 1.148 2 P CA 1.093 63.534 63.100 -1.098 0.000 0.822 2 P CB 0.159 31.032 31.700 -1.378 0.000 0.784 3 D N -0.876 119.335 120.400 -0.314 0.000 2.178 3 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 3 D C 1.382 177.650 176.300 -0.054 0.000 0.974 3 D CA 1.016 54.996 54.000 -0.033 0.000 0.841 3 D CB -0.471 40.330 40.800 0.001 0.000 0.953 3 D HN 0.202 nan 8.370 nan 0.000 0.478 4 D N 0.418 120.746 120.400 -0.120 0.000 2.117 4 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 4 D C 2.342 178.600 176.300 -0.070 0.000 0.987 4 D CA 0.419 54.374 54.000 -0.074 0.000 0.829 4 D CB -0.088 40.664 40.800 -0.081 0.000 0.961 4 D HN 0.090 nan 8.370 nan 0.000 0.460 5 V N 0.637 120.455 119.914 -0.159 0.000 2.358 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 5 V C 2.232 178.333 176.094 0.011 0.000 1.047 5 V CA 1.288 63.530 62.300 -0.098 0.000 1.035 5 V CB -0.727 31.039 31.823 -0.096 0.000 0.658 5 V HN 0.134 nan 8.190 nan 0.000 0.452 6 F N 0.432 120.440 119.950 0.097 0.000 2.171 6 F HA -0.160 4.367 4.527 0.000 0.000 0.300 6 F C 2.510 178.346 175.800 0.061 0.000 1.090 6 F CA 1.782 59.837 58.000 0.091 0.000 1.293 6 F CB -0.214 38.777 39.000 -0.014 0.000 1.013 6 F HN 0.054 nan 8.300 nan 0.000 0.486 7 K N 1.062 121.574 120.400 0.188 0.000 2.057 7 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 7 K C 2.149 178.798 176.600 0.082 0.000 1.050 7 K CA 0.869 57.221 56.287 0.107 0.000 0.935 7 K CB -0.258 32.276 32.500 0.058 0.000 0.715 7 K HN 0.296 nan 8.250 nan 0.000 0.439 8 L N 0.731 121.995 121.223 0.068 0.000 2.012 8 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 8 L C 2.447 179.356 176.870 0.066 0.000 1.073 8 L CA 1.712 56.579 54.840 0.045 0.000 0.748 8 L CB -0.582 41.491 42.059 0.023 0.000 0.891 8 L HN 0.357 nan 8.230 nan 0.000 0.431 9 A N -0.236 122.657 122.820 0.122 0.000 1.902 9 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 9 A C 2.363 180.013 177.584 0.109 0.000 1.181 9 A CA 2.094 54.214 52.037 0.139 0.000 0.623 9 A CB -0.491 18.674 19.000 0.276 0.000 0.818 9 A HN 0.424 nan 8.150 nan 0.000 0.443 10 K N -0.638 119.832 120.400 0.117 0.000 2.025 10 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 10 K C 1.432 178.059 176.600 0.045 0.000 1.049 10 K CA 1.622 57.955 56.287 0.076 0.000 0.933 10 K CB -0.212 32.331 32.500 0.073 0.000 0.714 10 K HN 0.366 nan 8.250 nan 0.000 0.438 11 D N 0.920 121.345 120.400 0.042 0.000 2.117 11 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 11 D C 1.561 177.870 176.300 0.016 0.000 0.987 11 D CA 1.048 55.062 54.000 0.024 0.000 0.829 11 D CB -0.044 40.768 40.800 0.020 0.000 0.961 11 D HN 0.258 nan 8.370 nan 0.000 0.460 12 E N 0.421 120.631 120.200 0.018 0.000 2.502 12 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 12 E C 0.140 176.742 176.600 0.003 0.000 1.062 12 E CA 0.051 56.456 56.400 0.007 0.000 0.867 12 E CB 0.132 29.834 29.700 0.004 0.000 0.888 12 E HN 0.346 nan 8.360 nan 0.000 0.510 13 K N 0.167 120.572 120.400 0.008 0.000 3.096 13 K HA -0.144 4.176 4.320 -0.000 0.000 0.266 13 K C -0.359 176.230 176.600 -0.018 0.000 1.043 13 K CA 0.086 56.372 56.287 -0.002 0.000 0.758 13 K CB -1.877 30.617 32.500 -0.009 0.000 1.260 13 K HN -0.057 nan 8.250 nan 0.000 0.481 14 V N 1.710 121.621 119.914 -0.006 0.000 2.599 14 V HA -0.095 4.025 4.120 -0.000 0.000 0.300 14 V C 1.802 177.853 176.094 -0.073 0.000 1.034 14 V CA 1.145 63.430 62.300 -0.024 0.000 1.115 14 V CB 1.019 32.847 31.823 0.008 0.000 0.934 14 V HN 0.512 nan 8.190 nan 0.000 0.485 15 E N 3.785 123.880 120.200 -0.174 0.000 2.413 15 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 15 E C -0.325 175.940 176.600 -0.559 0.000 0.957 15 E CA 0.034 56.201 56.400 -0.388 0.000 0.950 15 E CB 0.428 29.803 29.700 -0.541 0.000 0.957 15 E HN 0.671 nan 8.360 nan 0.000 0.497 16 Y N 0.064 120.371 120.300 0.011 0.000 2.553 16 Y HA 0.523 5.073 4.550 -0.000 0.000 0.347 16 Y C -0.803 175.062 175.900 -0.058 0.000 1.019 16 Y CA -1.473 56.622 58.100 -0.007 0.000 1.032 16 Y CB 2.595 41.054 38.460 -0.002 0.000 1.284 16 Y HN -0.257 nan 8.280 nan 0.000 0.466 17 V N 1.632 121.598 119.914 0.087 0.000 2.444 17 V HA 0.214 4.334 4.120 -0.000 0.000 0.294 17 V C -1.174 174.846 176.094 -0.124 0.000 1.022 17 V CA -0.724 61.504 62.300 -0.120 0.000 0.850 17 V CB 1.670 33.285 31.823 -0.345 0.000 0.992 17 V HN 0.681 nan 8.190 nan 0.000 0.426 18 D N 3.477 123.794 120.400 -0.138 0.000 2.317 18 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 18 D C -0.386 175.760 176.300 -0.257 0.000 1.112 18 D CA -0.038 53.865 54.000 -0.163 0.000 0.840 18 D CB 1.591 42.344 40.800 -0.078 0.000 1.078 18 D HN 0.279 nan 8.370 nan 0.000 0.486 19 V N 5.821 125.419 119.914 -0.528 0.000 2.389 19 V HA 0.315 4.435 4.120 -0.000 0.000 0.264 19 V C 0.601 176.365 176.094 -0.549 0.000 1.049 19 V CA -0.241 61.573 62.300 -0.810 0.000 0.932 19 V CB 0.273 31.061 31.823 -1.724 0.000 1.011 19 V HN 0.415 nan 8.190 nan 0.000 0.475 20 R N 5.105 125.491 120.500 -0.190 0.000 2.589 20 R HA 0.821 5.161 4.340 -0.000 0.000 0.293 20 R C -0.994 175.363 176.300 0.096 0.000 0.963 20 R CA -0.484 55.537 56.100 -0.132 0.000 0.905 20 R CB 2.159 32.357 30.300 -0.170 0.000 1.144 20 R HN 0.690 nan 8.270 nan 0.000 0.459 21 F N -1.739 118.173 119.950 -0.064 0.000 2.654 21 F HA 0.516 5.043 4.527 0.000 0.000 0.308 21 F C -0.878 174.923 175.800 0.001 0.000 1.108 21 F CA -1.405 56.593 58.000 -0.003 0.000 0.957 21 F CB 0.763 39.817 39.000 0.089 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.371 122.744 119.300 0.122 0.000 2.388 22 C HA 0.557 5.017 4.460 -0.000 0.000 0.362 22 C C -0.116 174.965 174.990 0.152 0.000 1.266 22 C CA -0.307 58.743 59.018 0.054 0.000 2.028 22 C CB -0.308 27.451 27.740 0.031 0.000 2.440 22 C HN 0.960 nan 8.230 nan 0.000 0.547 23 D N 3.922 124.309 120.400 -0.022 0.000 2.451 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.259 23 D C 1.216 177.569 176.300 0.089 0.000 1.201 23 D CA -0.611 53.316 54.000 -0.121 0.000 1.028 23 D CB 0.342 41.005 40.800 -0.230 0.000 1.095 23 D HN 0.504 nan 8.370 nan 0.000 0.539 24 L N -0.030 121.253 121.223 0.100 0.000 1.955 24 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 24 L C -0.536 176.423 176.870 0.147 0.000 1.072 24 L CA 1.919 56.850 54.840 0.151 0.000 0.755 24 L CB -1.502 40.579 42.059 0.038 0.000 0.888 24 L HN 0.454 nan 8.230 nan 0.000 0.432 25 P HA -0.114 nan 4.420 nan 0.000 0.219 25 P C 0.752 178.130 177.300 0.129 0.000 1.146 25 P CA 2.171 65.234 63.100 -0.062 0.000 0.808 25 P CB 0.104 31.688 31.700 -0.192 0.000 0.779 26 G N -1.372 107.485 108.800 0.095 0.000 2.321 26 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G C -0.169 174.751 174.900 0.034 0.000 1.008 26 G CA -0.494 44.664 45.100 0.096 0.000 0.739 26 G HN 0.220 nan 8.290 nan 0.000 0.502 27 I N 2.871 123.439 120.570 -0.003 0.000 2.353 27 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 27 I C 0.731 176.790 176.117 -0.098 0.000 0.992 27 I CA -0.900 60.371 61.300 -0.048 0.000 1.268 27 I CB 1.257 39.228 38.000 -0.049 0.000 1.387 27 I HN -0.042 nan 8.210 nan 0.000 0.478 28 M N 5.734 125.260 119.600 -0.124 0.000 2.239 28 M HA 0.176 4.656 4.480 -0.000 0.000 0.348 28 M C -0.042 176.071 176.300 -0.312 0.000 1.239 28 M CA 0.090 55.264 55.300 -0.211 0.000 1.114 28 M CB 0.420 32.894 32.600 -0.210 0.000 1.641 28 M HN 0.469 nan 8.290 nan 0.000 0.453 29 Q N 2.504 121.986 119.800 -0.530 0.000 2.241 29 Q HA 0.624 4.964 4.340 -0.000 0.000 0.262 29 Q C -0.330 175.311 176.000 -0.599 0.000 1.014 29 Q CA -0.465 54.971 55.803 -0.612 0.000 0.885 29 Q CB 2.415 30.542 28.738 -1.019 0.000 1.311 29 Q HN 0.822 nan 8.270 nan 0.000 0.461 30 H N -1.455 117.318 119.070 -0.496 0.000 2.967 30 H HA 0.640 5.196 4.556 0.000 0.000 0.318 30 H C -1.592 173.662 175.328 -0.123 0.000 1.375 30 H CA -1.073 54.755 56.048 -0.366 0.000 1.132 30 H CB 0.517 30.077 29.762 -0.338 0.000 1.848 30 H HN 0.548 nan 8.280 nan 0.000 0.524 31 F N -1.034 118.655 119.950 -0.436 0.000 2.668 31 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 31 F C -1.551 174.033 175.800 -0.360 0.000 1.117 31 F CA -0.807 56.888 58.000 -0.509 0.000 0.951 31 F CB 1.698 40.348 39.000 -0.583 0.000 1.323 31 F HN 0.593 nan 8.300 nan 0.000 0.451 32 T N 3.565 118.072 114.554 -0.078 0.000 2.856 32 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 32 T C -0.454 174.258 174.700 0.020 0.000 1.008 32 T CA -0.549 61.489 62.100 -0.102 0.000 0.997 32 T CB 1.642 70.408 68.868 -0.169 0.000 0.992 32 T HN 0.827 nan 8.240 nan 0.000 0.454 33 I N -0.024 120.570 120.570 0.040 0.000 2.785 33 I HA 0.732 4.902 4.170 -0.000 0.000 0.302 33 I C -2.867 173.376 176.117 0.211 0.000 1.069 33 I CA -3.311 58.063 61.300 0.124 0.000 1.045 33 I CB 2.505 40.595 38.000 0.149 0.000 1.236 33 I HN 0.305 nan 8.210 nan 0.000 0.429 34 P HA 0.093 nan 4.420 nan 0.000 0.271 34 P C 0.428 177.853 177.300 0.208 0.000 1.218 34 P CA -0.124 63.159 63.100 0.305 0.000 0.780 34 P CB 1.408 33.242 31.700 0.224 0.000 0.901 35 A N 3.014 125.916 122.820 0.137 0.000 1.978 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 35 A C 2.227 179.931 177.584 0.200 0.000 1.170 35 A CA 2.225 54.357 52.037 0.158 0.000 0.636 35 A CB -1.708 17.337 19.000 0.075 0.000 0.810 35 A HN 0.672 nan 8.150 nan 0.000 0.448 36 S N -0.123 115.653 115.700 0.127 0.000 2.419 36 S HA 0.059 4.529 4.470 -0.000 0.000 0.235 36 S C 1.701 176.374 174.600 0.122 0.000 1.019 36 S CA 1.150 59.411 58.200 0.101 0.000 0.982 36 S CB -0.465 62.774 63.200 0.066 0.000 0.789 36 S HN 0.951 nan 8.310 nan 0.000 0.490 37 A N -0.053 122.868 122.820 0.168 0.000 2.275 37 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 37 A C 0.358 178.098 177.584 0.260 0.000 1.201 37 A CA -0.354 51.787 52.037 0.173 0.000 0.843 37 A CB -0.430 18.668 19.000 0.163 0.000 0.873 37 A HN 0.503 nan 8.150 nan 0.000 0.492 38 F N 2.509 122.541 119.950 0.136 0.000 2.335 38 F HA 0.472 4.999 4.527 0.000 0.000 0.365 38 F C -0.334 175.615 175.800 0.249 0.000 1.122 38 F CA -1.771 56.361 58.000 0.220 0.000 1.151 38 F CB 0.131 39.278 39.000 0.246 0.000 1.282 38 F HN 0.373 nan 8.300 nan 0.000 0.513 39 D N 2.508 122.827 120.400 -0.135 0.000 2.837 39 D HA 0.316 4.956 4.640 -0.000 0.000 0.294 39 D C 0.541 176.801 176.300 -0.068 0.000 1.158 39 D CA -0.715 53.112 54.000 -0.288 0.000 1.073 39 D CB 0.747 41.432 40.800 -0.193 0.000 1.419 39 D HN 0.112 nan 8.370 nan 0.000 0.584 40 K N -0.321 120.002 120.400 -0.129 0.000 2.152 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 40 K C 1.898 178.596 176.600 0.164 0.000 1.048 40 K CA 1.736 58.092 56.287 0.115 0.000 0.933 40 K CB -0.324 32.163 32.500 -0.022 0.000 0.721 40 K HN 0.447 nan 8.250 nan 0.000 0.447 41 S N 0.147 115.894 115.700 0.078 0.000 2.442 41 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 41 S C 1.984 176.651 174.600 0.112 0.000 1.007 41 S CA 0.980 59.228 58.200 0.080 0.000 0.965 41 S CB -0.442 62.786 63.200 0.046 0.000 0.773 41 S HN 0.030 nan 8.310 nan 0.000 0.504 42 V N 0.419 120.415 119.914 0.137 0.000 2.453 42 V HA -0.015 4.105 4.120 -0.000 0.000 0.247 42 V C 2.097 178.219 176.094 0.046 0.000 1.048 42 V CA 1.603 63.976 62.300 0.122 0.000 1.049 42 V CB -0.947 30.966 31.823 0.151 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 F N 0.247 120.232 119.950 0.058 0.000 2.293 43 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 43 F C 2.234 178.042 175.800 0.013 0.000 1.089 43 F CA 1.243 59.257 58.000 0.023 0.000 1.377 43 F CB -0.225 38.772 39.000 -0.005 0.000 1.051 43 F HN 0.196 nan 8.300 nan 0.000 0.511 44 D N -0.149 120.369 120.400 0.196 0.000 2.144 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.207 44 D C 1.534 177.862 176.300 0.047 0.000 0.970 44 D CA 1.364 55.423 54.000 0.099 0.000 0.853 44 D CB -0.328 40.519 40.800 0.078 0.000 1.007 44 D HN 0.237 nan 8.370 nan 0.000 0.469 45 D N -0.203 120.227 120.400 0.049 0.000 2.338 45 D HA 0.218 4.858 4.640 -0.000 0.000 0.208 45 D C 1.423 177.735 176.300 0.020 0.000 0.997 45 D CA 0.850 54.864 54.000 0.024 0.000 0.880 45 D CB 0.981 41.799 40.800 0.029 0.000 0.980 45 D HN 0.249 nan 8.370 nan 0.000 0.509 46 G N 0.529 109.361 108.800 0.054 0.000 2.728 46 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.294 46 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.294 46 G C -0.970 173.995 174.900 0.108 0.000 1.342 46 G CA -0.671 44.482 45.100 0.087 0.000 0.866 46 G HN 0.173 nan 8.290 nan 0.000 0.534 47 L N 0.172 121.474 121.223 0.132 0.000 2.346 47 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 47 L C 0.835 177.753 176.870 0.081 0.000 1.006 47 L CA -0.640 54.268 54.840 0.113 0.000 0.817 47 L CB 1.988 44.127 42.059 0.134 0.000 1.272 47 L HN 1.218 nan 8.230 nan 0.000 0.421 48 A N 3.003 125.857 122.820 0.056 0.000 2.304 48 A HA 0.788 5.108 4.320 -0.000 0.000 0.301 48 A C -1.106 176.529 177.584 0.086 0.000 1.132 48 A CA -0.138 51.915 52.037 0.026 0.000 0.819 48 A CB 0.785 19.775 19.000 -0.017 0.000 1.094 48 A HN 0.639 nan 8.150 nan 0.000 0.492 49 F N 0.154 119.991 119.950 -0.188 0.000 2.741 49 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 49 F C -1.387 174.294 175.800 -0.199 0.000 1.149 49 F CA -0.954 56.889 58.000 -0.262 0.000 0.930 49 F CB 1.683 40.494 39.000 -0.316 0.000 1.312 49 F HN 0.748 nan 8.300 nan 0.000 0.450 50 D N 1.442 121.312 120.400 -0.883 0.000 2.210 50 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 50 D C 0.124 176.173 176.300 -0.418 0.000 1.078 50 D CA -0.485 53.163 54.000 -0.587 0.000 0.875 50 D CB 1.560 41.974 40.800 -0.643 0.000 1.175 50 D HN 0.782 nan 8.370 nan 0.000 0.440 51 G N 1.509 110.176 108.800 -0.222 0.000 2.305 51 G HA2 0.283 4.243 3.960 -0.000 0.000 0.281 51 G HA3 0.283 4.243 3.960 -0.000 0.000 0.281 51 G C -0.042 174.790 174.900 -0.113 0.000 1.085 51 G CA -0.335 44.709 45.100 -0.093 0.000 1.211 51 G HN 0.366 nan 8.290 nan 0.000 0.421 52 S N 1.116 116.765 115.700 -0.084 0.000 2.681 52 S HA 0.790 5.260 4.470 -0.000 0.000 0.299 52 S C 0.726 175.331 174.600 0.008 0.000 1.113 52 S CA -0.012 58.142 58.200 -0.077 0.000 1.013 52 S CB 1.428 64.559 63.200 -0.115 0.000 1.076 52 S HN 1.054 nan 8.310 nan 0.000 0.534 53 S N -0.000 115.701 115.700 0.003 0.000 3.443 53 S HA -0.186 4.284 4.470 -0.000 0.000 0.635 53 S C 0.175 174.792 174.600 0.028 0.000 2.555 53 S CA 0.465 58.677 58.200 0.019 0.000 2.778 53 S CB -0.854 62.363 63.200 0.029 0.000 0.331 53 S HN 0.724 nan 8.310 nan 0.000 1.765 54 I N 0.399 120.999 120.570 0.051 0.000 4.866 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.325 54 I C 0.608 176.797 176.117 0.120 0.000 1.240 54 I CA 0.712 62.051 61.300 0.064 0.000 1.355 54 I CB 0.236 38.262 38.000 0.042 0.000 1.395 54 I HN 0.518 nan 8.210 nan 0.000 0.479 55 R N -0.576 120.024 120.500 0.166 0.000 2.393 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 55 R C 0.763 177.246 176.300 0.306 0.000 0.968 55 R CA 0.582 56.831 56.100 0.249 0.000 0.867 55 R CB 1.006 31.492 30.300 0.311 0.000 1.124 55 R HN 0.325 nan 8.270 nan 0.000 0.450 56 G N 3.529 112.529 108.800 0.335 0.000 3.047 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G C -0.267 174.945 174.900 0.519 0.000 1.444 56 G CA -0.306 45.028 45.100 0.388 0.000 1.020 56 G HN 0.428 nan 8.290 nan 0.000 0.563 57 F N 2.060 122.154 119.950 0.240 0.000 2.239 57 F HA 0.540 5.067 4.527 0.000 0.000 0.288 57 F C 1.533 177.445 175.800 0.186 0.000 1.225 57 F CA -0.269 57.915 58.000 0.307 0.000 1.162 57 F CB -0.119 39.012 39.000 0.218 0.000 1.484 57 F HN 0.206 nan 8.300 nan 0.000 0.512 58 Q N 0.790 120.660 119.800 0.116 0.000 2.283 58 Q HA 0.095 4.435 4.340 -0.000 0.000 0.269 58 Q C 0.429 176.391 176.000 -0.062 0.000 1.187 58 Q CA -0.083 55.686 55.803 -0.056 0.000 0.922 58 Q CB 0.498 29.061 28.738 -0.292 0.000 1.323 58 Q HN 0.571 nan 8.270 nan 0.000 0.432 59 S N 2.447 118.058 115.700 -0.149 0.000 2.502 59 S HA 0.162 4.632 4.470 -0.000 0.000 0.251 59 S C 0.777 175.154 174.600 -0.370 0.000 1.254 59 S CA -0.433 57.579 58.200 -0.313 0.000 0.989 59 S CB 0.311 63.206 63.200 -0.508 0.000 1.015 59 S HN 0.659 nan 8.310 nan 0.000 0.529 60 I N 0.605 120.949 120.570 -0.377 0.000 3.595 60 I HA 0.441 4.611 4.170 -0.000 0.000 0.336 60 I C 0.577 176.623 176.117 -0.118 0.000 1.402 60 I CA -0.057 61.127 61.300 -0.194 0.000 1.223 60 I CB -0.672 37.265 38.000 -0.105 0.000 1.455 60 I HN 0.721 nan 8.210 nan 0.000 0.456 61 H N -0.455 118.623 119.070 0.014 0.000 3.854 61 H HA 0.339 4.895 4.556 -0.000 0.000 0.264 61 H C 0.113 175.456 175.328 0.025 0.000 1.170 61 H CA -0.099 55.959 56.048 0.017 0.000 1.167 61 H CB 0.474 30.249 29.762 0.021 0.000 1.558 61 H HN 0.446 nan 8.280 nan 0.000 0.751 62 E N 1.494 121.788 120.200 0.157 0.000 2.712 62 E HA 0.046 4.396 4.350 -0.000 0.000 0.221 62 E C 1.540 178.135 176.600 -0.008 0.000 0.943 62 E CA 0.754 57.230 56.400 0.127 0.000 1.259 62 E CB 0.835 30.650 29.700 0.192 0.000 1.167 62 E HN 0.356 nan 8.360 nan 0.000 0.569 63 S N 0.364 116.030 115.700 -0.057 0.000 2.112 63 S HA -0.336 4.134 4.470 -0.000 0.000 0.467 63 S C 0.768 175.290 174.600 -0.131 0.000 0.990 63 S CA 1.911 60.053 58.200 -0.098 0.000 2.788 63 S CB -1.268 61.888 63.200 -0.072 0.000 2.015 63 S HN 0.260 nan 8.310 nan 0.000 0.525 64 D N 3.715 124.044 120.400 -0.119 0.000 2.455 64 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 64 D C 0.281 176.452 176.300 -0.216 0.000 1.138 64 D CA 0.689 54.587 54.000 -0.171 0.000 0.877 64 D CB 0.585 41.290 40.800 -0.159 0.000 1.187 64 D HN 0.712 nan 8.370 nan 0.000 0.451 65 M N 0.224 119.705 119.600 -0.198 0.000 2.644 65 M HA 0.609 5.089 4.480 -0.000 0.000 0.304 65 M C -1.554 174.677 176.300 -0.114 0.000 1.215 65 M CA -1.238 53.949 55.300 -0.188 0.000 0.871 65 M CB 2.262 34.747 32.600 -0.192 0.000 1.740 65 M HN 0.103 nan 8.290 nan 0.000 0.464 66 L N 2.495 123.677 121.223 -0.069 0.000 2.341 66 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 66 L C -1.865 175.060 176.870 0.093 0.000 1.005 66 L CA -0.581 54.257 54.840 -0.003 0.000 0.818 66 L CB 1.871 43.915 42.059 -0.026 0.000 1.259 66 L HN 0.688 nan 8.230 nan 0.000 0.418 67 L N 5.922 127.217 121.223 0.120 0.000 2.287 67 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 67 L C -0.770 176.351 176.870 0.418 0.000 1.022 67 L CA -0.404 54.583 54.840 0.246 0.000 0.814 67 L CB 1.374 43.460 42.059 0.046 0.000 1.217 67 L HN 0.436 nan 8.230 nan 0.000 0.420 68 L N 6.358 127.843 121.223 0.437 0.000 2.313 68 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 68 L C -2.072 174.822 176.870 0.039 0.000 1.013 68 L CA -1.601 53.373 54.840 0.223 0.000 0.816 68 L CB 1.939 44.031 42.059 0.055 0.000 1.236 68 L HN 0.337 nan 8.230 nan 0.000 0.419 69 P HA 0.085 nan 4.420 nan 0.000 0.274 69 P C -0.872 176.192 177.300 -0.394 0.000 1.231 69 P CA -0.337 62.067 63.100 -1.160 0.000 0.790 69 P CB 1.499 32.291 31.700 -1.514 0.000 0.951 70 D N 3.192 123.374 120.400 -0.362 0.000 2.460 70 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 70 D C -1.395 174.880 176.300 -0.042 0.000 1.079 70 D CA -2.616 51.370 54.000 -0.024 0.000 0.864 70 D CB 1.020 41.775 40.800 -0.076 0.000 1.048 70 D HN 0.128 nan 8.370 nan 0.000 0.523 71 P HA -0.157 nan 4.420 nan 0.000 0.218 71 P C 0.954 178.233 177.300 -0.035 0.000 1.146 71 P CA 0.712 63.871 63.100 0.099 0.000 0.813 71 P CB 0.651 32.425 31.700 0.123 0.000 0.778 72 E N -0.331 119.820 120.200 -0.081 0.000 2.347 72 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 72 E C 1.691 178.135 176.600 -0.259 0.000 1.008 72 E CA 1.388 57.649 56.400 -0.231 0.000 0.852 72 E CB -0.418 28.988 29.700 -0.490 0.000 0.783 72 E HN 0.400 nan 8.360 nan 0.000 0.505 73 T N -2.339 112.105 114.554 -0.184 0.000 3.107 73 T HA 0.335 4.685 4.350 -0.000 0.000 0.249 73 T C 0.814 175.432 174.700 -0.138 0.000 1.096 73 T CA 0.143 62.147 62.100 -0.161 0.000 1.012 73 T CB 0.204 68.995 68.868 -0.129 0.000 0.977 73 T HN 0.044 nan 8.240 nan 0.000 0.527 74 A N 2.543 125.290 122.820 -0.122 0.000 2.491 74 A HA 0.577 4.897 4.320 -0.000 0.000 0.261 74 A C 0.233 177.759 177.584 -0.096 0.000 1.101 74 A CA -0.354 51.623 52.037 -0.100 0.000 0.772 74 A CB 0.067 19.031 19.000 -0.061 0.000 1.043 74 A HN 0.397 nan 8.150 nan 0.000 0.501 75 R N 2.252 122.698 120.500 -0.090 0.000 2.698 75 R HA 0.375 4.715 4.340 -0.000 0.000 0.275 75 R C -1.079 175.186 176.300 -0.059 0.000 1.001 75 R CA -0.911 55.146 56.100 -0.071 0.000 0.896 75 R CB 1.234 31.498 30.300 -0.061 0.000 1.218 75 R HN 0.601 nan 8.270 nan 0.000 0.462 76 I N 1.952 122.494 120.570 -0.047 0.000 2.471 76 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 76 I C 0.747 176.836 176.117 -0.045 0.000 1.079 76 I CA -0.147 61.127 61.300 -0.043 0.000 1.398 76 I CB 0.503 38.479 38.000 -0.041 0.000 1.403 76 I HN 0.378 nan 8.210 nan 0.000 0.530 77 D N 9.559 129.944 120.400 -0.025 0.000 2.343 77 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 77 D C -1.558 174.668 176.300 -0.123 0.000 1.187 77 D CA -1.229 52.770 54.000 -0.001 0.000 0.875 77 D CB 1.743 42.598 40.800 0.092 0.000 1.136 77 D HN 0.320 nan 8.370 nan 0.000 0.469 78 P HA 0.031 nan 4.420 nan 0.000 0.249 78 P C 0.672 177.621 177.300 -0.584 0.000 1.229 78 P CA 0.246 63.024 63.100 -0.535 0.000 0.788 78 P CB 0.128 31.392 31.700 -0.727 0.000 1.072 79 F N -0.433 119.543 119.950 0.044 0.000 2.553 79 F HA 0.296 4.823 4.527 -0.000 0.000 0.282 79 F C 1.540 177.370 175.800 0.051 0.000 1.089 79 F CA -0.437 57.579 58.000 0.027 0.000 1.411 79 F CB -0.744 38.241 39.000 -0.025 0.000 1.125 79 F HN -0.329 nan 8.300 nan 0.000 0.610 80 R N 1.338 121.968 120.500 0.216 0.000 2.484 80 R HA 0.227 4.567 4.340 -0.000 0.000 0.293 80 R C 1.290 177.663 176.300 0.121 0.000 1.023 80 R CA 0.380 56.579 56.100 0.166 0.000 1.037 80 R CB 0.857 31.252 30.300 0.159 0.000 0.951 80 R HN 0.273 nan 8.270 nan 0.000 0.418 81 A N 4.289 127.180 122.820 0.119 0.000 1.883 81 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 81 A C 0.926 178.567 177.584 0.094 0.000 1.186 81 A CA 1.639 53.733 52.037 0.096 0.000 0.624 81 A CB -0.270 18.786 19.000 0.093 0.000 0.822 81 A HN 0.756 nan 8.150 nan 0.000 0.444 82 A N -0.040 122.861 122.820 0.135 0.000 2.409 82 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 82 A C 0.278 177.931 177.584 0.115 0.000 1.127 82 A CA -0.407 51.719 52.037 0.148 0.000 0.795 82 A CB -0.065 19.134 19.000 0.333 0.000 1.061 82 A HN 0.287 nan 8.150 nan 0.000 0.502 83 K N 2.357 122.778 120.400 0.035 0.000 2.405 83 K HA 0.136 4.456 4.320 -0.000 0.000 0.276 83 K C -0.304 176.313 176.600 0.028 0.000 1.099 83 K CA 1.064 57.360 56.287 0.015 0.000 1.120 83 K CB -0.388 32.102 32.500 -0.016 0.000 0.877 83 K HN 0.642 nan 8.250 nan 0.000 0.472 84 T N 4.725 119.309 114.554 0.051 0.000 2.863 84 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 84 T C -1.284 173.417 174.700 0.002 0.000 1.009 84 T CA -0.758 61.378 62.100 0.061 0.000 0.989 84 T CB 1.114 70.048 68.868 0.111 0.000 1.004 84 T HN 0.429 nan 8.240 nan 0.000 0.455 85 L N 3.525 124.727 121.223 -0.036 0.000 2.305 85 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 85 L C -0.554 176.242 176.870 -0.124 0.000 1.013 85 L CA -0.253 54.536 54.840 -0.086 0.000 0.819 85 L CB 0.567 42.552 42.059 -0.124 0.000 1.227 85 L HN 0.588 nan 8.230 nan 0.000 0.417 86 N N 6.184 124.817 118.700 -0.112 0.000 2.456 86 N HA 0.674 5.414 4.740 -0.000 0.000 0.288 86 N C -1.168 174.264 175.510 -0.130 0.000 1.059 86 N CA -0.493 52.476 53.050 -0.135 0.000 0.946 86 N CB 1.402 39.790 38.487 -0.165 0.000 1.150 86 N HN 0.486 nan 8.380 nan 0.000 0.479 87 I N 1.193 121.707 120.570 -0.094 0.000 2.656 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 87 I C -0.988 175.149 176.117 0.033 0.000 1.144 87 I CA -1.052 60.196 61.300 -0.086 0.000 1.038 87 I CB 2.008 39.913 38.000 -0.157 0.000 1.244 87 I HN 0.401 nan 8.210 nan 0.000 0.420 88 N N 4.026 122.677 118.700 -0.081 0.000 2.509 88 N HA 0.633 5.373 4.740 -0.000 0.000 0.287 88 N C -1.139 174.294 175.510 -0.128 0.000 1.121 88 N CA -0.088 52.952 53.050 -0.017 0.000 0.977 88 N CB 1.099 39.517 38.487 -0.114 0.000 1.167 88 N HN 0.257 nan 8.380 nan 0.000 0.476 89 F N 0.165 119.989 119.950 -0.210 0.000 2.611 89 F HA 0.545 5.072 4.527 -0.000 0.000 0.324 89 F C -0.277 175.377 175.800 -0.244 0.000 1.061 89 F CA -0.842 57.052 58.000 -0.176 0.000 0.954 89 F CB 0.978 39.958 39.000 -0.033 0.000 1.301 89 F HN 0.232 nan 8.300 nan 0.000 0.482 90 F N 0.783 120.873 119.950 0.234 0.000 2.450 90 F HA 0.608 5.135 4.527 0.000 0.000 0.332 90 F C -0.254 175.666 175.800 0.200 0.000 1.093 90 F CA -1.140 56.945 58.000 0.141 0.000 1.003 90 F CB 1.495 40.571 39.000 0.127 0.000 1.151 90 F HN -0.074 nan 8.300 nan 0.000 0.474 91 V N 3.749 123.807 119.914 0.241 0.000 2.406 91 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 91 V C 0.000 176.111 176.094 0.028 0.000 1.043 91 V CA -0.437 61.942 62.300 0.132 0.000 0.915 91 V CB 0.293 32.144 31.823 0.046 0.000 0.988 91 V HN 0.707 nan 8.190 nan 0.000 0.466 92 H N 2.003 121.093 119.070 0.034 0.000 2.710 92 H HA 0.361 4.917 4.556 -0.000 0.000 0.361 92 H C -0.921 174.366 175.328 -0.067 0.000 1.175 92 H CA -0.780 55.273 56.048 0.009 0.000 1.206 92 H CB 2.461 32.228 29.762 0.009 0.000 1.750 92 H HN 0.681 nan 8.280 nan 0.000 0.553 93 D N 1.227 121.670 120.400 0.072 0.000 2.312 93 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 93 D C -1.684 174.543 176.300 -0.122 0.000 1.150 93 D CA -1.684 52.295 54.000 -0.035 0.000 0.870 93 D CB 1.523 42.368 40.800 0.075 0.000 1.153 93 D HN 0.098 nan 8.370 nan 0.000 0.457 94 P HA -0.187 nan 4.420 nan 0.000 0.215 94 P C 0.784 177.862 177.300 -0.371 0.000 1.163 94 P CA 1.445 64.252 63.100 -0.488 0.000 0.894 94 P CB -0.004 31.177 31.700 -0.865 0.000 0.791 95 F N -0.293 119.662 119.950 0.008 0.000 2.014 95 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 95 F C 2.485 178.294 175.800 0.015 0.000 1.145 95 F CA 1.781 59.786 58.000 0.008 0.000 1.178 95 F CB -2.409 36.594 39.000 0.004 0.000 0.972 95 F HN -0.078 nan 8.300 nan 0.000 0.476 96 T N -1.898 112.801 114.554 0.242 0.000 3.085 96 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 96 T C 1.165 175.924 174.700 0.100 0.000 1.127 96 T CA 0.541 62.728 62.100 0.144 0.000 1.103 96 T CB -0.335 68.614 68.868 0.135 0.000 0.921 96 T HN 0.203 nan 8.240 nan 0.000 0.510 97 L N 0.059 121.334 121.223 0.088 0.000 4.232 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.415 97 L C 0.162 177.166 176.870 0.223 0.000 1.168 97 L CA 0.663 55.560 54.840 0.096 0.000 0.966 97 L CB -1.132 40.943 42.059 0.025 0.000 2.052 97 L HN 0.389 nan 8.230 nan 0.000 0.887 98 E N 0.955 121.252 120.200 0.162 0.000 2.259 98 E HA 0.274 4.624 4.350 -0.000 0.000 0.281 98 E C -2.123 174.499 176.600 0.037 0.000 1.037 98 E CA -1.826 54.639 56.400 0.109 0.000 0.854 98 E CB 0.852 30.596 29.700 0.074 0.000 1.051 98 E HN 0.020 nan 8.360 nan 0.000 0.409 99 P HA -0.104 nan 4.420 nan 0.000 0.263 99 P C -0.627 176.583 177.300 -0.149 0.000 1.195 99 P CA 0.238 63.107 63.100 -0.385 0.000 0.762 99 P CB -0.079 31.409 31.700 -0.353 0.000 0.799 100 Y N 3.762 123.894 120.300 -0.280 0.000 2.632 100 Y HA -0.019 4.531 4.550 -0.000 0.000 0.329 100 Y C 1.614 177.378 175.900 -0.225 0.000 1.174 100 Y CA -0.302 57.666 58.100 -0.221 0.000 1.469 100 Y CB 0.243 38.544 38.460 -0.266 0.000 1.242 100 Y HN 0.431 nan 8.280 nan 0.000 0.540 101 S N 4.987 120.415 115.700 -0.452 0.000 2.507 101 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 101 S C 1.220 175.428 174.600 -0.654 0.000 0.988 101 S CA 0.833 58.750 58.200 -0.472 0.000 0.944 101 S CB -0.141 62.887 63.200 -0.286 0.000 0.762 101 S HN 0.813 nan 8.310 nan 0.000 0.526 102 R N 0.867 120.649 120.500 -1.198 0.000 2.432 102 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 102 R C -0.540 175.401 176.300 -0.599 0.000 0.935 102 R CA 0.077 55.675 56.100 -0.836 0.000 1.080 102 R CB -0.093 29.750 30.300 -0.761 0.000 1.155 102 R HN 0.392 nan 8.270 nan 0.000 0.531 103 D N 1.691 121.748 120.400 -0.573 0.000 2.339 103 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 103 D C -1.761 174.419 176.300 -0.199 0.000 1.183 103 D CA -2.499 51.355 54.000 -0.243 0.000 0.859 103 D CB 1.782 42.508 40.800 -0.124 0.000 1.067 103 D HN -0.187 nan 8.370 nan 0.000 0.484 104 P HA -0.151 nan 4.420 nan 0.000 0.216 104 P C 1.048 178.142 177.300 -0.343 0.000 1.150 104 P CA 1.274 64.252 63.100 -0.202 0.000 0.843 104 P CB 0.207 31.868 31.700 -0.066 0.000 0.787 105 R N -1.096 119.116 120.500 -0.479 0.000 2.148 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 105 R C 1.924 178.216 176.300 -0.013 0.000 1.103 105 R CA 1.260 57.086 56.100 -0.457 0.000 0.983 105 R CB -0.753 29.198 30.300 -0.581 0.000 0.874 105 R HN 0.381 nan 8.270 nan 0.000 0.451 106 N N 0.355 119.038 118.700 -0.028 0.000 2.216 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 106 N C 1.591 176.998 175.510 -0.171 0.000 1.017 106 N CA 0.499 53.512 53.050 -0.062 0.000 0.861 106 N CB 0.112 38.505 38.487 -0.157 0.000 0.986 106 N HN 0.032 nan 8.380 nan 0.000 0.428 107 I N 1.510 121.919 120.570 -0.270 0.000 2.226 107 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 107 I C 2.471 178.421 176.117 -0.279 0.000 1.100 107 I CA 0.959 62.014 61.300 -0.409 0.000 1.374 107 I CB -1.564 36.034 38.000 -0.670 0.000 1.057 107 I HN 0.097 nan 8.210 nan 0.000 0.413 108 A N 0.690 123.418 122.820 -0.153 0.000 1.933 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 108 A C 2.563 180.139 177.584 -0.014 0.000 1.175 108 A CA 1.693 53.707 52.037 -0.037 0.000 0.628 108 A CB -0.639 18.422 19.000 0.101 0.000 0.814 108 A HN 0.377 nan 8.150 nan 0.000 0.444 109 R N -0.094 120.402 120.500 -0.006 0.000 2.075 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 109 R C 2.039 178.307 176.300 -0.053 0.000 1.126 109 R CA 1.665 57.751 56.100 -0.023 0.000 0.963 109 R CB -0.229 30.032 30.300 -0.064 0.000 0.858 109 R HN 0.473 nan 8.270 nan 0.000 0.435 110 K N -0.070 120.277 120.400 -0.088 0.000 2.097 110 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 110 K C 2.053 178.651 176.600 -0.003 0.000 1.049 110 K CA 1.290 57.533 56.287 -0.073 0.000 0.933 110 K CB -0.102 32.316 32.500 -0.137 0.000 0.717 110 K HN 0.241 nan 8.250 nan 0.000 0.442 111 A N 1.703 124.515 122.820 -0.013 0.000 1.902 111 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 111 A C 1.878 179.538 177.584 0.128 0.000 1.181 111 A CA 1.430 53.512 52.037 0.075 0.000 0.623 111 A CB -0.303 18.727 19.000 0.050 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 E N -0.185 120.055 120.200 0.068 0.000 2.106 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 112 E C 1.791 178.419 176.600 0.048 0.000 0.984 112 E CA 1.244 57.678 56.400 0.056 0.000 0.806 112 E CB -0.276 29.433 29.700 0.015 0.000 0.750 112 E HN 0.758 nan 8.360 nan 0.000 0.458 113 N N -0.046 118.680 118.700 0.044 0.000 2.188 113 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 113 N C 1.753 177.305 175.510 0.071 0.000 1.018 113 N CA 0.617 53.689 53.050 0.036 0.000 0.858 113 N CB -0.120 38.377 38.487 0.017 0.000 0.989 113 N HN 0.171 nan 8.380 nan 0.000 0.426 114 Y N 1.751 122.047 120.300 -0.007 0.000 2.242 114 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 114 Y C 2.216 178.127 175.900 0.019 0.000 1.137 114 Y CA 0.957 59.059 58.100 0.004 0.000 1.181 114 Y CB -0.143 38.320 38.460 0.005 0.000 0.989 114 Y HN 0.047 nan 8.280 nan 0.000 0.527 115 L N 0.241 121.440 121.223 -0.040 0.000 2.012 115 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 115 L C 2.226 179.020 176.870 -0.126 0.000 1.073 115 L CA 2.071 56.855 54.840 -0.093 0.000 0.748 115 L CB -0.582 41.503 42.059 0.043 0.000 0.891 115 L HN 0.419 nan 8.230 nan 0.000 0.431 116 I N -0.238 120.291 120.570 -0.068 0.000 2.226 116 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 116 I C 2.757 178.823 176.117 -0.085 0.000 1.100 116 I CA 1.476 62.744 61.300 -0.053 0.000 1.374 116 I CB -0.338 37.648 38.000 -0.022 0.000 1.057 116 I HN 0.396 nan 8.210 nan 0.000 0.413 117 S N 0.152 115.782 115.700 -0.118 0.000 2.423 117 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 117 S C 2.015 176.511 174.600 -0.173 0.000 1.014 117 S CA 1.469 59.599 58.200 -0.117 0.000 0.965 117 S CB -0.984 62.172 63.200 -0.073 0.000 0.785 117 S HN 0.598 nan 8.310 nan 0.000 0.495 118 T N -2.800 111.579 114.554 -0.292 0.000 3.055 118 T HA 0.382 4.732 4.350 -0.000 0.000 0.265 118 T C 1.848 176.472 174.700 -0.127 0.000 1.111 118 T CA 1.021 62.967 62.100 -0.257 0.000 1.118 118 T CB -0.767 67.884 68.868 -0.362 0.000 0.909 118 T HN 1.224 nan 8.240 nan 0.000 0.501 119 G N 1.348 110.089 108.800 -0.098 0.000 2.212 119 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G C 0.885 175.765 174.900 -0.033 0.000 0.978 119 G CA 0.424 45.494 45.100 -0.050 0.000 0.632 119 G HN 0.581 nan 8.290 nan 0.000 0.537 120 I N 0.754 121.298 120.570 -0.042 0.000 2.208 120 I HA 0.210 4.380 4.170 -0.000 0.000 0.245 120 I C 1.615 177.740 176.117 0.013 0.000 1.097 120 I CA 1.739 63.034 61.300 -0.008 0.000 1.363 120 I CB -0.306 37.694 38.000 -0.001 0.000 1.051 120 I HN 0.739 nan 8.210 nan 0.000 0.413 121 A N 0.278 123.104 122.820 0.011 0.000 2.564 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 121 A C -0.975 176.623 177.584 0.024 0.000 1.102 121 A CA -0.174 51.885 52.037 0.035 0.000 0.660 121 A CB 0.618 19.658 19.000 0.067 0.000 1.283 121 A HN 0.200 nan 8.150 nan 0.000 0.430 122 D N -1.240 119.183 120.400 0.039 0.000 2.469 122 D HA 0.322 4.962 4.640 -0.000 0.000 0.213 122 D C 0.034 176.331 176.300 -0.005 0.000 1.135 122 D CA 0.621 54.633 54.000 0.020 0.000 0.834 122 D CB 0.738 41.556 40.800 0.029 0.000 1.009 122 D HN 0.364 nan 8.370 nan 0.000 0.507 123 T N 0.110 114.650 114.554 -0.023 0.000 3.032 123 T HA 0.707 5.057 4.350 -0.000 0.000 0.312 123 T C -1.328 173.256 174.700 -0.193 0.000 1.078 123 T CA -0.786 61.210 62.100 -0.175 0.000 1.028 123 T CB 1.890 70.531 68.868 -0.378 0.000 1.091 123 T HN 0.170 nan 8.240 nan 0.000 0.457 124 A N 3.044 125.770 122.820 -0.157 0.000 2.285 124 A HA 0.722 5.042 4.320 -0.000 0.000 0.310 124 A C -1.116 176.476 177.584 0.014 0.000 1.266 124 A CA -0.607 51.439 52.037 0.014 0.000 0.832 124 A CB 0.266 19.436 19.000 0.283 0.000 1.163 124 A HN 0.862 nan 8.150 nan 0.000 0.499 125 Y N 1.319 121.655 120.300 0.060 0.000 2.313 125 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 125 Y C -0.462 175.400 175.900 -0.064 0.000 1.071 125 Y CA -0.073 58.049 58.100 0.036 0.000 1.169 125 Y CB 1.217 39.520 38.460 -0.262 0.000 1.192 125 Y HN 0.598 nan 8.280 nan 0.000 0.487 126 F N 1.370 121.424 119.950 0.173 0.000 2.493 126 F HA 0.596 5.123 4.527 -0.000 0.000 0.329 126 F C 0.403 176.237 175.800 0.056 0.000 1.126 126 F CA -1.082 56.894 58.000 -0.041 0.000 0.937 126 F CB 2.094 40.849 39.000 -0.409 0.000 1.146 126 F HN 0.504 nan 8.300 nan 0.000 0.442 127 G N 2.024 110.912 108.800 0.146 0.000 2.574 127 G HA2 0.674 4.634 3.960 -0.000 0.000 0.306 127 G HA3 0.674 4.634 3.960 -0.000 0.000 0.306 127 G C -1.534 173.432 174.900 0.110 0.000 1.334 127 G CA -0.695 44.483 45.100 0.130 0.000 0.954 127 G HN 0.847 nan 8.290 nan 0.000 0.500 128 A N 2.871 125.711 122.820 0.034 0.000 2.342 128 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 128 A C -0.298 177.235 177.584 -0.085 0.000 1.125 128 A CA -0.796 51.300 52.037 0.098 0.000 0.785 128 A CB 1.249 20.432 19.000 0.305 0.000 1.221 128 A HN 0.633 nan 8.150 nan 0.000 0.463 129 E N 1.663 121.876 120.200 0.022 0.000 2.207 129 E HA 0.511 4.862 4.350 -0.000 0.000 0.250 129 E C -0.647 175.967 176.600 0.024 0.000 0.890 129 E CA -0.569 55.801 56.400 -0.050 0.000 0.749 129 E CB 1.804 31.501 29.700 -0.006 0.000 1.193 129 E HN 0.686 nan 8.360 nan 0.000 0.423 130 A N 3.783 126.678 122.820 0.126 0.000 2.260 130 A HA 0.316 4.636 4.320 -0.000 0.000 0.314 130 A C -0.094 177.759 177.584 0.448 0.000 1.257 130 A CA -0.610 51.642 52.037 0.358 0.000 0.871 130 A CB 0.483 19.845 19.000 0.604 0.000 1.166 130 A HN 0.571 nan 8.150 nan 0.000 0.522 131 E N 0.872 121.189 120.200 0.195 0.000 2.319 131 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 131 E C -0.802 175.757 176.600 -0.069 0.000 1.050 131 E CA -0.069 56.306 56.400 -0.042 0.000 0.878 131 E CB 1.177 30.779 29.700 -0.163 0.000 1.066 131 E HN 0.647 nan 8.360 nan 0.000 0.406 132 F N -1.226 118.476 119.950 -0.413 0.000 2.686 132 F HA 0.539 5.066 4.527 0.000 0.000 0.311 132 F C -1.620 173.848 175.800 -0.553 0.000 1.128 132 F CA -1.253 56.359 58.000 -0.647 0.000 0.946 132 F CB 0.899 39.111 39.000 -1.313 0.000 1.336 132 F HN 0.273 nan 8.300 nan 0.000 0.457 133 Y N 1.586 121.781 120.300 -0.175 0.000 2.429 133 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 133 Y C -0.315 175.384 175.900 -0.334 0.000 1.004 133 Y CA -0.921 56.967 58.100 -0.353 0.000 1.075 133 Y CB 2.057 40.272 38.460 -0.409 0.000 1.214 133 Y HN 0.480 nan 8.280 nan 0.000 0.455 134 I N 4.600 124.954 120.570 -0.361 0.000 2.330 134 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 134 I C -0.932 174.967 176.117 -0.365 0.000 1.001 134 I CA -0.192 60.938 61.300 -0.283 0.000 1.193 134 I CB 0.561 38.310 38.000 -0.418 0.000 1.345 134 I HN 0.423 nan 8.210 nan 0.000 0.461 135 F N 3.534 123.565 119.950 0.134 0.000 2.613 135 F HA 0.364 4.891 4.527 -0.000 0.000 0.342 135 F C 1.225 177.111 175.800 0.142 0.000 1.066 135 F CA -0.594 57.506 58.000 0.166 0.000 1.002 135 F CB 1.472 40.565 39.000 0.156 0.000 1.319 135 F HN 0.400 nan 8.300 nan 0.000 0.495 136 D N -0.611 120.017 120.400 0.379 0.000 2.380 136 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 136 D C -0.084 176.301 176.300 0.142 0.000 1.021 136 D CA 0.818 54.939 54.000 0.202 0.000 0.884 136 D CB 0.713 41.612 40.800 0.166 0.000 1.001 136 D HN 0.400 nan 8.370 nan 0.000 0.506 137 S N -0.602 115.203 115.700 0.175 0.000 2.588 137 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 137 S C -1.238 173.398 174.600 0.060 0.000 1.157 137 S CA -0.833 57.425 58.200 0.098 0.000 0.824 137 S CB 2.784 66.024 63.200 0.067 0.000 1.126 137 S HN -0.098 nan 8.310 nan 0.000 0.464 138 V N 1.424 121.372 119.914 0.057 0.000 2.817 138 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 138 V C -1.261 174.862 176.094 0.050 0.000 1.151 138 V CA 0.517 62.850 62.300 0.055 0.000 0.929 138 V CB 1.666 33.550 31.823 0.101 0.000 1.030 138 V HN 1.820 nan 8.190 nan 0.000 0.427 139 S N 6.039 121.776 115.700 0.061 0.000 2.556 139 S HA 1.015 5.485 4.470 -0.000 0.000 0.271 139 S C -1.050 173.417 174.600 -0.222 0.000 1.135 139 S CA -0.554 57.584 58.200 -0.103 0.000 0.858 139 S CB 2.109 65.373 63.200 0.108 0.000 1.114 139 S HN 2.009 nan 8.310 nan 0.000 0.468 140 F N -1.349 118.313 119.950 -0.481 0.000 2.799 140 F HA 0.838 5.365 4.527 -0.000 0.000 0.316 140 F C -1.902 173.514 175.800 -0.640 0.000 1.155 140 F CA -0.809 56.589 58.000 -1.004 0.000 0.916 140 F CB 0.514 39.224 39.000 -0.484 0.000 1.294 140 F HN 0.847 nan 8.300 nan 0.000 0.447 141 D N -0.341 119.848 120.400 -0.350 0.000 2.710 141 D HA 0.551 5.191 4.640 -0.000 0.000 0.276 141 D C -1.847 174.467 176.300 0.025 0.000 1.267 141 D CA -0.533 53.450 54.000 -0.028 0.000 0.772 141 D CB 1.492 42.322 40.800 0.049 0.000 1.299 141 D HN 0.772 nan 8.370 nan 0.000 0.421 142 S N -0.198 115.534 115.700 0.053 0.000 2.779 142 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 142 S C -1.035 173.591 174.600 0.044 0.000 1.150 142 S CA -0.655 57.571 58.200 0.042 0.000 1.057 142 S CB 0.437 63.653 63.200 0.026 0.000 1.021 142 S HN 0.504 nan 8.310 nan 0.000 0.485 143 R N 1.821 122.349 120.500 0.046 0.000 2.960 143 R HA 0.735 5.075 4.340 -0.000 0.000 0.249 143 R C 1.271 177.592 176.300 0.036 0.000 1.192 143 R CA -0.399 55.724 56.100 0.039 0.000 1.035 143 R CB 0.628 30.952 30.300 0.040 0.000 1.234 143 R HN 0.588 nan 8.270 nan 0.000 0.493 144 A N 0.983 123.822 122.820 0.033 0.000 1.902 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 144 A C 1.220 178.832 177.584 0.046 0.000 1.181 144 A CA 1.846 53.906 52.037 0.039 0.000 0.623 144 A CB -0.483 18.537 19.000 0.033 0.000 0.818 144 A HN 0.785 nan 8.150 nan 0.000 0.443 145 N N -0.872 117.845 118.700 0.028 0.000 2.203 145 N HA 0.319 5.059 4.740 -0.000 0.000 0.207 145 N C 0.363 175.849 175.510 -0.040 0.000 1.130 145 N CA 0.936 53.996 53.050 0.016 0.000 0.861 145 N CB 0.536 39.032 38.487 0.013 0.000 1.005 145 N HN 0.450 nan 8.380 nan 0.000 0.507 146 G N -1.192 107.588 108.800 -0.033 0.000 2.466 146 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 146 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 146 G C -2.106 172.795 174.900 0.001 0.000 1.460 146 G CA -0.410 44.647 45.100 -0.072 0.000 0.791 146 G HN 0.194 nan 8.290 nan 0.000 0.505 147 S N -1.238 114.472 115.700 0.017 0.000 2.552 147 S HA 0.867 5.337 4.470 -0.000 0.000 0.272 147 S C -1.540 173.161 174.600 0.167 0.000 1.150 147 S CA -0.321 57.929 58.200 0.083 0.000 0.849 147 S CB 1.189 64.406 63.200 0.029 0.000 1.113 147 S HN 1.999 nan 8.310 nan 0.000 0.458 148 F N 1.747 121.702 119.950 0.009 0.000 2.773 148 F HA 0.850 5.377 4.527 0.000 0.000 0.314 148 F C -2.009 173.869 175.800 0.129 0.000 1.160 148 F CA -1.126 56.870 58.000 -0.005 0.000 0.920 148 F CB 0.780 39.739 39.000 -0.069 0.000 1.323 148 F HN 0.757 nan 8.300 nan 0.000 0.457 149 Y N 0.302 120.491 120.300 -0.185 0.000 2.581 149 Y HA 0.792 5.342 4.550 0.000 0.000 0.337 149 Y C -1.819 174.102 175.900 0.034 0.000 1.108 149 Y CA -1.164 56.779 58.100 -0.261 0.000 1.033 149 Y CB 1.951 40.284 38.460 -0.212 0.000 1.318 149 Y HN 0.971 nan 8.280 nan 0.000 0.459 150 E N 2.443 122.699 120.200 0.093 0.000 2.415 150 E HA 0.541 4.891 4.350 -0.000 0.000 0.302 150 E C -2.144 174.436 176.600 -0.032 0.000 0.907 150 E CA -0.789 55.589 56.400 -0.038 0.000 0.798 150 E CB 1.829 31.577 29.700 0.080 0.000 1.315 150 E HN 1.074 nan 8.360 nan 0.000 0.396 151 V N 0.992 120.786 119.914 -0.200 0.000 2.630 151 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 151 V C -0.507 175.423 176.094 -0.273 0.000 1.046 151 V CA -0.533 61.507 62.300 -0.434 0.000 0.934 151 V CB 1.856 33.038 31.823 -1.069 0.000 1.003 151 V HN 0.721 nan 8.190 nan 0.000 0.451 152 D N 1.337 121.720 120.400 -0.028 0.000 2.602 152 D HA 0.830 5.470 4.640 -0.000 0.000 0.236 152 D C -1.105 175.508 176.300 0.522 0.000 1.209 152 D CA 0.133 54.337 54.000 0.338 0.000 0.831 152 D CB 2.449 43.387 40.800 0.230 0.000 1.478 152 D HN 1.216 nan 8.370 nan 0.000 0.438 153 A N 2.292 125.435 122.820 0.539 0.000 2.459 153 A HA 0.445 4.765 4.320 -0.000 0.000 0.296 153 A C 0.986 178.641 177.584 0.117 0.000 1.039 153 A CA -0.572 51.678 52.037 0.356 0.000 0.698 153 A CB 0.639 19.885 19.000 0.410 0.000 1.261 153 A HN 0.561 nan 8.150 nan 0.000 0.405 154 I N 1.431 122.047 120.570 0.077 0.000 2.145 154 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 154 I C 2.299 178.361 176.117 -0.091 0.000 1.075 154 I CA 2.328 63.622 61.300 -0.010 0.000 1.332 154 I CB 0.001 37.992 38.000 -0.015 0.000 1.033 154 I HN 0.751 nan 8.210 nan 0.000 0.410 155 S N 0.323 115.968 115.700 -0.090 0.000 2.660 155 S HA 0.203 4.673 4.470 -0.000 0.000 0.227 155 S C 0.956 175.408 174.600 -0.247 0.000 0.948 155 S CA -0.232 57.892 58.200 -0.128 0.000 0.948 155 S CB -0.751 62.389 63.200 -0.100 0.000 0.779 155 S HN 0.338 nan 8.310 nan 0.000 0.487 156 G N 1.798 110.274 108.800 -0.540 0.000 2.398 156 G HA2 0.208 4.168 3.960 -0.000 0.000 0.246 156 G HA3 0.208 4.168 3.960 -0.000 0.000 0.246 156 G C 0.868 175.035 174.900 -1.222 0.000 1.289 156 G CA -0.522 43.755 45.100 -1.372 0.000 0.869 156 G HN 0.671 nan 8.290 nan 0.000 0.543 157 W N 1.560 122.406 121.300 -0.758 0.000 2.538 157 W HA -0.064 4.596 4.660 -0.000 0.000 0.254 157 W C 1.060 177.470 176.519 -0.182 0.000 1.249 157 W CA 0.430 57.582 57.345 -0.321 0.000 1.253 157 W CB -0.711 28.693 29.460 -0.093 0.000 1.130 157 W HN 0.821 nan 8.180 nan 0.000 0.618 158 W N 1.348 122.472 121.300 -0.293 0.000 3.256 158 W HA 0.270 4.930 4.660 -0.000 0.000 0.269 158 W C 0.739 177.212 176.519 -0.075 0.000 1.310 158 W CA 0.070 57.287 57.345 -0.213 0.000 1.673 158 W CB -1.391 27.776 29.460 -0.488 0.000 1.115 158 W HN -0.301 nan 8.180 nan 0.000 0.686 159 N N 0.852 119.351 118.700 -0.336 0.000 2.238 159 N HA -0.026 4.714 4.740 -0.000 0.000 0.222 159 N C 1.523 176.982 175.510 -0.086 0.000 1.133 159 N CA 1.128 54.080 53.050 -0.164 0.000 0.854 159 N CB -0.030 38.303 38.487 -0.257 0.000 1.041 159 N HN 0.330 nan 8.380 nan 0.000 0.510 160 T N -3.169 111.358 114.554 -0.045 0.000 2.881 160 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 160 T C 1.819 176.514 174.700 -0.007 0.000 1.068 160 T CA 1.325 63.412 62.100 -0.023 0.000 1.131 160 T CB -0.320 68.549 68.868 0.002 0.000 0.871 160 T HN 0.155 nan 8.240 nan 0.000 0.479 161 G N 0.851 109.658 108.800 0.012 0.000 2.985 161 G HA2 0.482 4.442 3.960 -0.000 0.000 0.209 161 G HA3 0.482 4.442 3.960 -0.000 0.000 0.209 161 G C 0.567 175.472 174.900 0.009 0.000 1.165 161 G CA -0.026 45.083 45.100 0.015 0.000 0.776 161 G HN 0.847 nan 8.290 nan 0.000 0.541 162 A N 0.515 123.337 122.820 0.002 0.000 2.545 162 A HA 0.547 4.867 4.320 -0.000 0.000 0.253 162 A C 1.792 179.376 177.584 -0.001 0.000 1.074 162 A CA 0.577 52.614 52.037 0.002 0.000 0.760 162 A CB 0.437 19.433 19.000 -0.006 0.000 1.005 162 A HN 0.698 nan 8.150 nan 0.000 0.506 163 A N 2.895 125.716 122.820 0.001 0.000 1.902 163 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 163 A C 1.374 178.956 177.584 -0.003 0.000 1.181 163 A CA 2.044 54.081 52.037 -0.001 0.000 0.623 163 A CB -0.541 18.459 19.000 -0.001 0.000 0.818 163 A HN 1.650 nan 8.150 nan 0.000 0.443 164 T N -3.970 110.582 114.554 -0.003 0.000 2.843 164 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 164 T C -0.845 173.852 174.700 -0.005 0.000 1.232 164 T CA -1.013 61.084 62.100 -0.005 0.000 1.009 164 T CB 1.578 70.443 68.868 -0.005 0.000 1.254 164 T HN 0.092 nan 8.240 nan 0.000 0.504 165 E N 0.175 120.371 120.200 -0.007 0.000 2.397 165 E HA 0.468 4.818 4.350 -0.000 0.000 0.254 165 E C 1.667 178.265 176.600 -0.003 0.000 1.231 165 E CA 0.120 56.515 56.400 -0.007 0.000 0.954 165 E CB 0.426 30.119 29.700 -0.012 0.000 1.024 165 E HN 0.850 nan 8.360 nan 0.000 0.481 166 A N 1.415 124.236 122.820 0.001 0.000 1.917 166 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 166 A C 1.543 179.125 177.584 -0.004 0.000 1.182 166 A CA 2.369 54.408 52.037 0.003 0.000 0.633 166 A CB -0.550 18.456 19.000 0.011 0.000 0.819 166 A HN 0.710 nan 8.150 nan 0.000 0.448 167 D N -1.690 118.706 120.400 -0.007 0.000 2.183 167 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 167 D C 0.313 176.607 176.300 -0.010 0.000 0.962 167 D CA 0.755 54.749 54.000 -0.010 0.000 0.849 167 D CB -0.244 40.548 40.800 -0.013 0.000 0.978 167 D HN 0.340 nan 8.370 nan 0.000 0.488 168 N N -0.019 118.679 118.700 -0.002 0.000 2.500 168 N HA 0.169 4.909 4.740 -0.000 0.000 0.291 168 N C -0.371 175.145 175.510 0.010 0.000 1.092 168 N CA -0.453 52.595 53.050 -0.003 0.000 0.890 168 N CB 1.686 40.169 38.487 -0.007 0.000 1.466 168 N HN -0.089 nan 8.380 nan 0.000 0.507 169 R N 2.004 122.518 120.500 0.023 0.000 2.359 169 R HA 0.286 4.626 4.340 -0.000 0.000 0.231 169 R C 0.983 177.352 176.300 0.114 0.000 0.913 169 R CA 0.272 56.408 56.100 0.060 0.000 1.075 169 R CB 0.055 30.388 30.300 0.055 0.000 1.087 169 R HN 0.806 nan 8.270 nan 0.000 0.515 170 G N 0.844 109.679 108.800 0.059 0.000 2.562 170 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G C -0.209 174.765 174.900 0.123 0.000 1.269 170 G CA -0.035 45.080 45.100 0.025 0.000 0.919 170 G HN 0.400 nan 8.290 nan 0.000 0.574 171 Y N -0.750 119.542 120.300 -0.013 0.000 4.177 171 Y HA -0.237 4.313 4.550 0.000 0.000 0.227 171 Y C 1.974 177.855 175.900 -0.032 0.000 1.154 171 Y CA 1.741 59.837 58.100 -0.008 0.000 1.887 171 Y CB -1.544 36.907 38.460 -0.013 0.000 1.594 171 Y HN 0.596 nan 8.280 nan 0.000 0.668 172 K N -0.460 119.945 120.400 0.009 0.000 2.276 172 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 172 K C 0.742 177.327 176.600 -0.025 0.000 1.052 172 K CA 0.711 56.985 56.287 -0.022 0.000 0.984 172 K CB 0.328 32.780 32.500 -0.079 0.000 0.836 172 K HN 0.127 nan 8.250 nan 0.000 0.490 173 V N 2.078 121.927 119.914 -0.108 0.000 2.814 173 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 173 V C 0.320 176.185 176.094 -0.382 0.000 1.089 173 V CA -0.209 61.945 62.300 -0.244 0.000 1.212 173 V CB 0.075 31.644 31.823 -0.423 0.000 0.912 173 V HN 0.213 nan 8.190 nan 0.000 0.497 174 R N 2.494 122.774 120.500 -0.366 0.000 2.280 174 R HA 0.334 4.674 4.340 -0.000 0.000 0.326 174 R C -0.290 175.686 176.300 -0.541 0.000 1.080 174 R CA -0.469 55.379 56.100 -0.420 0.000 1.002 174 R CB 0.073 30.138 30.300 -0.393 0.000 1.136 174 R HN 0.955 nan 8.270 nan 0.000 0.509 175 H N 1.607 120.455 119.070 -0.369 0.000 2.607 175 H HA 0.162 4.718 4.556 -0.000 0.000 0.367 175 H C -0.005 175.081 175.328 -0.403 0.000 1.181 175 H CA -0.101 55.760 56.048 -0.312 0.000 1.402 175 H CB 0.904 30.538 29.762 -0.213 0.000 1.474 175 H HN 0.133 nan 8.280 nan 0.000 0.596 176 K N 1.196 121.575 120.400 -0.035 0.000 2.237 176 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 176 K C 1.010 177.615 176.600 0.007 0.000 1.015 176 K CA 0.614 56.911 56.287 0.017 0.000 0.949 176 K CB 1.431 33.953 32.500 0.038 0.000 0.976 176 K HN 1.030 nan 8.250 nan 0.000 0.472 177 G N 0.729 109.568 108.800 0.065 0.000 2.561 177 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G C 0.264 175.192 174.900 0.046 0.000 1.101 177 G CA -0.227 44.895 45.100 0.036 0.000 0.711 177 G HN 0.940 nan 8.290 nan 0.000 0.511 178 G N -1.323 107.483 108.800 0.010 0.000 2.761 178 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 178 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 178 G C -0.633 174.198 174.900 -0.114 0.000 1.416 178 G CA -0.278 44.824 45.100 0.004 0.000 1.105 178 G HN 0.408 nan 8.290 nan 0.000 0.565 179 Y N 1.078 121.147 120.300 -0.385 0.000 2.571 179 Y HA 0.314 4.864 4.550 0.000 0.000 0.275 179 Y C 0.388 176.025 175.900 -0.438 0.000 1.179 179 Y CA -0.356 57.493 58.100 -0.418 0.000 1.242 179 Y CB 0.547 38.747 38.460 -0.434 0.000 1.126 179 Y HN 0.415 nan 8.280 nan 0.000 0.524 180 F N 0.864 120.882 119.950 0.112 0.000 2.761 180 F HA 0.344 4.871 4.527 0.000 0.000 0.367 180 F C -2.059 173.765 175.800 0.041 0.000 1.386 180 F CA -3.317 54.723 58.000 0.066 0.000 1.177 180 F CB -0.660 38.369 39.000 0.049 0.000 1.092 180 F HN -0.078 nan 8.300 nan 0.000 0.517 181 P HA 0.176 nan 4.420 nan 0.000 0.269 181 P C 0.188 177.549 177.300 0.101 0.000 1.215 181 P CA 0.042 63.204 63.100 0.102 0.000 0.780 181 P CB 1.709 33.453 31.700 0.074 0.000 0.898 182 V N -0.816 119.140 119.914 0.071 0.000 3.385 182 V HA 0.555 4.675 4.120 -0.000 0.000 0.301 182 V C 0.563 176.672 176.094 0.025 0.000 1.082 182 V CA -0.754 61.573 62.300 0.045 0.000 1.085 182 V CB -0.551 31.288 31.823 0.026 0.000 1.152 182 V HN 0.795 nan 8.190 nan 0.000 0.465 183 A N 2.101 124.917 122.820 -0.007 0.000 2.466 183 A HA 0.466 4.786 4.320 -0.000 0.000 0.238 183 A C -0.622 176.895 177.584 -0.110 0.000 1.074 183 A CA -0.399 51.603 52.037 -0.058 0.000 0.774 183 A CB -0.584 18.375 19.000 -0.068 0.000 1.015 183 A HN 0.952 nan 8.150 nan 0.000 0.498 184 P HA 0.011 nan 4.420 nan 0.000 0.249 184 P C 0.269 177.472 177.300 -0.162 0.000 1.229 184 P CA 0.429 63.337 63.100 -0.321 0.000 0.788 184 P CB -0.010 31.305 31.700 -0.642 0.000 1.072 185 N N 0.429 119.141 118.700 0.020 0.000 2.166 185 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 185 N C 0.708 176.270 175.510 0.086 0.000 1.019 185 N CA 0.967 54.115 53.050 0.164 0.000 0.856 185 N CB -0.457 38.146 38.487 0.193 0.000 0.993 185 N HN 0.132 nan 8.380 nan 0.000 0.426 186 D N 0.716 121.148 120.400 0.054 0.000 2.365 186 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 186 D C -0.091 176.205 176.300 -0.007 0.000 1.190 186 D CA 0.072 54.114 54.000 0.070 0.000 0.867 186 D CB 0.448 41.294 40.800 0.076 0.000 1.050 186 D HN 0.189 nan 8.370 nan 0.000 0.491 187 Q N 2.933 122.690 119.800 -0.072 0.000 2.246 187 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 187 Q C -0.135 175.559 176.000 -0.509 0.000 0.883 187 Q CA 0.093 55.707 55.803 -0.315 0.000 0.952 187 Q CB 0.583 29.056 28.738 -0.442 0.000 1.078 187 Q HN 0.632 nan 8.270 nan 0.000 0.493 188 Y N -1.462 118.839 120.300 0.002 0.000 2.719 188 Y HA 0.109 4.659 4.550 0.000 0.000 0.251 188 Y C 1.587 177.492 175.900 0.010 0.000 1.159 188 Y CA -0.303 57.801 58.100 0.006 0.000 1.166 188 Y CB 0.571 39.034 38.460 0.005 0.000 1.219 188 Y HN -0.135 nan 8.280 nan 0.000 0.551 189 V N 0.156 120.127 119.914 0.096 0.000 2.252 189 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 189 V C 1.748 177.879 176.094 0.063 0.000 1.056 189 V CA 2.411 64.752 62.300 0.068 0.000 1.022 189 V CB -0.183 31.657 31.823 0.028 0.000 0.641 189 V HN 0.409 nan 8.190 nan 0.000 0.445 190 D N -0.465 119.961 120.400 0.044 0.000 2.144 190 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 190 D C 2.117 178.455 176.300 0.063 0.000 0.984 190 D CA 0.952 54.977 54.000 0.041 0.000 0.834 190 D CB -0.176 40.636 40.800 0.020 0.000 0.955 190 D HN 0.325 nan 8.370 nan 0.000 0.465 191 L N 0.640 121.919 121.223 0.093 0.000 2.027 191 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 191 L C 2.508 179.444 176.870 0.110 0.000 1.074 191 L CA 1.210 56.117 54.840 0.112 0.000 0.745 191 L CB -0.041 42.123 42.059 0.175 0.000 0.898 191 L HN -0.041 nan 8.230 nan 0.000 0.433 192 R N -0.277 120.299 120.500 0.126 0.000 2.096 192 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 192 R C 1.753 178.109 176.300 0.092 0.000 1.127 192 R CA 1.597 57.768 56.100 0.118 0.000 0.968 192 R CB -0.318 30.046 30.300 0.106 0.000 0.861 192 R HN 0.442 nan 8.270 nan 0.000 0.440 193 D N 0.467 120.912 120.400 0.075 0.000 2.144 193 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 193 D C 1.666 178.000 176.300 0.056 0.000 0.978 193 D CA 1.200 55.236 54.000 0.060 0.000 0.833 193 D CB 0.014 40.843 40.800 0.047 0.000 0.961 193 D HN 0.177 nan 8.370 nan 0.000 0.470 194 K N -0.157 120.279 120.400 0.059 0.000 2.057 194 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 194 K C 2.231 178.865 176.600 0.058 0.000 1.050 194 K CA 0.808 57.129 56.287 0.057 0.000 0.935 194 K CB -0.054 32.484 32.500 0.065 0.000 0.715 194 K HN 0.139 nan 8.250 nan 0.000 0.439 195 M N 0.369 120.005 119.600 0.059 0.000 2.086 195 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 195 M C 2.221 178.536 176.300 0.025 0.000 1.067 195 M CA 1.232 56.553 55.300 0.035 0.000 1.116 195 M CB -0.337 32.284 32.600 0.034 0.000 1.348 195 M HN 0.103 nan 8.290 nan 0.000 0.407 196 L N 0.189 121.443 121.223 0.051 0.000 2.046 196 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 196 L C 2.295 179.186 176.870 0.036 0.000 1.077 196 L CA 2.026 56.896 54.840 0.051 0.000 0.747 196 L CB -1.026 41.076 42.059 0.072 0.000 0.896 196 L HN 0.227 nan 8.230 nan 0.000 0.432 197 T N 0.027 114.602 114.554 0.036 0.000 2.746 197 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 197 T C 1.717 176.427 174.700 0.017 0.000 1.039 197 T CA 1.543 63.660 62.100 0.028 0.000 1.142 197 T CB -0.321 68.562 68.868 0.026 0.000 0.866 197 T HN 0.356 nan 8.240 nan 0.000 0.444 198 N N 1.123 119.829 118.700 0.010 0.000 2.188 198 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 198 N C 1.859 177.373 175.510 0.006 0.000 1.018 198 N CA 0.736 53.779 53.050 -0.012 0.000 0.858 198 N CB -0.498 37.992 38.487 0.005 0.000 0.989 198 N HN 0.347 nan 8.380 nan 0.000 0.426 199 L N 0.506 121.718 121.223 -0.020 0.000 2.017 199 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 199 L C 2.140 179.103 176.870 0.155 0.000 1.073 199 L CA 0.888 55.690 54.840 -0.064 0.000 0.745 199 L CB -0.364 41.502 42.059 -0.321 0.000 0.894 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 I N 0.105 120.730 120.570 0.091 0.000 2.226 200 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 200 I C 1.949 178.111 176.117 0.075 0.000 1.100 200 I CA 1.104 62.464 61.300 0.100 0.000 1.374 200 I CB -0.365 37.674 38.000 0.065 0.000 1.057 200 I HN 0.351 nan 8.210 nan 0.000 0.413 201 N N -0.006 118.722 118.700 0.048 0.000 2.459 201 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 201 N C 1.432 176.955 175.510 0.022 0.000 1.046 201 N CA 0.771 53.832 53.050 0.018 0.000 0.904 201 N CB -0.027 38.453 38.487 -0.011 0.000 0.964 201 N HN 0.089 nan 8.380 nan 0.000 0.444 202 S N -0.941 114.807 115.700 0.080 0.000 2.614 202 S HA 0.332 4.802 4.470 -0.000 0.000 0.230 202 S C 1.128 175.752 174.600 0.040 0.000 0.952 202 S CA 0.262 58.516 58.200 0.091 0.000 0.949 202 S CB -0.059 63.256 63.200 0.192 0.000 0.786 202 S HN 0.544 nan 8.310 nan 0.000 0.478 203 G N 0.868 109.676 108.800 0.013 0.000 2.176 203 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G C 0.004 174.804 174.900 -0.165 0.000 0.979 203 G CA -0.409 44.631 45.100 -0.100 0.000 0.641 203 G HN 0.457 nan 8.290 nan 0.000 0.530 204 F N 1.168 121.051 119.950 -0.113 0.000 2.484 204 F HA 0.513 5.040 4.527 0.000 0.000 0.360 204 F C 1.018 176.766 175.800 -0.088 0.000 1.101 204 F CA -0.576 57.336 58.000 -0.147 0.000 1.251 204 F CB 0.671 39.551 39.000 -0.200 0.000 1.132 204 F HN -0.097 nan 8.300 nan 0.000 0.570 205 I N 5.332 125.932 120.570 0.049 0.000 2.321 205 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 205 I C -0.475 175.651 176.117 0.016 0.000 0.998 205 I CA -0.499 60.806 61.300 0.008 0.000 1.227 205 I CB 1.002 38.958 38.000 -0.074 0.000 1.368 205 I HN 0.304 nan 8.210 nan 0.000 0.466 206 L N 6.929 128.203 121.223 0.085 0.000 2.319 206 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 206 L C 0.383 177.392 176.870 0.233 0.000 1.005 206 L CA -0.025 54.914 54.840 0.164 0.000 0.828 206 L CB 1.903 44.050 42.059 0.148 0.000 1.227 206 L HN 0.701 nan 8.230 nan 0.000 0.415 207 E N 1.828 122.283 120.200 0.424 0.000 4.369 207 E HA 0.295 4.645 4.350 -0.000 0.000 0.215 207 E C 0.560 177.143 176.600 -0.029 0.000 1.019 207 E CA -0.703 55.785 56.400 0.147 0.000 1.158 207 E CB 1.079 30.841 29.700 0.103 0.000 1.929 207 E HN 0.345 nan 8.360 nan 0.000 0.426 208 K N 0.449 120.765 120.400 -0.141 0.000 2.101 208 K HA -0.196 4.124 4.320 -0.000 0.000 0.232 208 K C 1.368 177.816 176.600 -0.253 0.000 0.906 208 K CA 1.706 57.882 56.287 -0.185 0.000 1.044 208 K CB -0.747 31.638 32.500 -0.192 0.000 0.641 208 K HN 0.424 nan 8.250 nan 0.000 0.636 209 G N 1.668 110.187 108.800 -0.469 0.000 3.782 209 G HA2 0.033 3.993 3.960 -0.000 0.000 0.288 209 G HA3 0.033 3.993 3.960 -0.000 0.000 0.288 209 G C -0.649 173.744 174.900 -0.844 0.000 1.300 209 G CA -0.252 44.568 45.100 -0.467 0.000 1.261 209 G HN 0.268 nan 8.290 nan 0.000 0.591 210 H N 0.823 119.666 119.070 -0.379 0.000 2.597 210 H HA 0.379 4.935 4.556 -0.000 0.000 0.303 210 H C -0.262 174.942 175.328 -0.206 0.000 1.057 210 H CA -0.423 55.435 56.048 -0.316 0.000 1.261 210 H CB 0.555 30.259 29.762 -0.096 0.000 1.397 210 H HN 0.498 nan 8.280 nan 0.000 0.461 211 H N 0.002 119.131 119.070 0.099 0.000 2.771 211 H HA 0.330 4.886 4.556 0.000 0.000 0.367 211 H C -0.134 175.215 175.328 0.035 0.000 1.172 211 H CA -0.988 55.081 56.048 0.035 0.000 1.186 211 H CB 2.452 32.194 29.762 -0.033 0.000 1.790 211 H HN 0.487 nan 8.280 nan 0.000 0.556 212 E N 1.973 122.267 120.200 0.157 0.000 2.129 212 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 212 E C -1.648 174.953 176.600 0.002 0.000 0.900 212 E CA -0.644 55.808 56.400 0.086 0.000 0.755 212 E CB 1.824 31.574 29.700 0.083 0.000 1.117 212 E HN 0.306 nan 8.360 nan 0.000 0.410 213 V N 3.150 123.030 119.914 -0.057 0.000 2.876 213 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 213 V C -0.712 175.294 176.094 -0.148 0.000 1.085 213 V CA -0.085 62.106 62.300 -0.181 0.000 0.945 213 V CB 2.077 33.677 31.823 -0.371 0.000 1.017 213 V HN 0.730 nan 8.190 nan 0.000 0.428 214 G N 1.946 110.696 108.800 -0.083 0.000 2.682 214 G HA2 0.596 4.556 3.960 -0.000 0.000 0.300 214 G HA3 0.596 4.556 3.960 -0.000 0.000 0.300 214 G C -1.429 173.589 174.900 0.196 0.000 1.391 214 G CA -0.222 44.874 45.100 -0.008 0.000 0.990 214 G HN 1.031 nan 8.290 nan 0.000 0.501 215 S N 0.835 116.623 115.700 0.147 0.000 2.775 215 S HA 0.624 5.094 4.470 -0.000 0.000 0.277 215 S C 0.869 175.554 174.600 0.140 0.000 1.156 215 S CA 1.003 59.337 58.200 0.223 0.000 1.081 215 S CB 0.105 63.461 63.200 0.260 0.000 1.054 215 S HN 2.552 nan 8.310 nan 0.000 0.482 216 G N 4.352 113.263 108.800 0.186 0.000 2.591 216 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G C 0.922 175.928 174.900 0.178 0.000 1.195 216 G CA 0.316 45.557 45.100 0.236 0.000 0.989 216 G HN 1.619 nan 8.290 nan 0.000 0.551 217 G N 0.254 109.114 108.800 0.101 0.000 2.880 217 G HA2 0.374 4.334 3.960 -0.000 0.000 0.209 217 G HA3 0.374 4.334 3.960 -0.000 0.000 0.209 217 G C 0.779 175.394 174.900 -0.475 0.000 1.157 217 G CA 1.284 46.208 45.100 -0.293 0.000 0.779 217 G HN 0.800 nan 8.290 nan 0.000 0.539 218 Q N 0.242 119.756 119.800 -0.477 0.000 2.299 218 Q HA 0.610 4.950 4.340 -0.000 0.000 0.246 218 Q C -0.476 175.125 176.000 -0.666 0.000 0.935 218 Q CA -0.284 54.982 55.803 -0.896 0.000 0.887 218 Q CB 1.243 29.383 28.738 -0.997 0.000 1.223 218 Q HN 0.206 nan 8.270 nan 0.000 0.439 219 A N 3.063 125.309 122.820 -0.957 0.000 2.602 219 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 219 A C -1.670 175.339 177.584 -0.958 0.000 1.114 219 A CA -0.588 50.926 52.037 -0.872 0.000 0.683 219 A CB 2.152 20.633 19.000 -0.865 0.000 1.281 219 A HN 0.758 nan 8.150 nan 0.000 0.416 220 E N 0.196 120.133 120.200 -0.439 0.000 2.381 220 E HA 0.525 4.875 4.350 -0.000 0.000 0.286 220 E C -2.154 174.512 176.600 0.110 0.000 0.960 220 E CA -0.401 55.949 56.400 -0.083 0.000 0.793 220 E CB 1.489 31.144 29.700 -0.075 0.000 1.225 220 E HN 0.578 nan 8.360 nan 0.000 0.420 221 I N 4.791 125.564 120.570 0.339 0.000 2.476 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 221 I C -0.301 175.946 176.117 0.216 0.000 1.040 221 I CA -0.997 60.478 61.300 0.292 0.000 1.094 221 I CB 1.210 39.437 38.000 0.377 0.000 1.219 221 I HN 0.398 nan 8.210 nan 0.000 0.450 222 N N 6.634 125.372 118.700 0.063 0.000 2.508 222 N HA 0.466 5.206 4.740 -0.000 0.000 0.285 222 N C -1.178 174.260 175.510 -0.120 0.000 1.144 222 N CA -0.278 52.686 53.050 -0.143 0.000 0.978 222 N CB 1.818 40.217 38.487 -0.147 0.000 1.180 222 N HN 0.510 nan 8.380 nan 0.000 0.484 223 Y N -2.685 117.461 120.300 -0.258 0.000 2.715 223 Y HA 0.402 4.952 4.550 -0.000 0.000 0.331 223 Y C 0.064 175.516 175.900 -0.746 0.000 1.197 223 Y CA -1.457 56.340 58.100 -0.506 0.000 1.079 223 Y CB 0.511 38.932 38.460 -0.064 0.000 1.298 223 Y HN 0.536 nan 8.280 nan 0.000 0.477 224 Q N 1.686 121.128 119.800 -0.596 0.000 2.330 224 Q HA 0.233 4.573 4.340 -0.000 0.000 0.279 224 Q C -0.432 175.445 176.000 -0.205 0.000 1.024 224 Q CA -0.513 55.054 55.803 -0.393 0.000 0.900 224 Q CB 0.383 28.909 28.738 -0.352 0.000 1.221 224 Q HN 0.589 nan 8.270 nan 0.000 0.396 225 F N 1.944 121.865 119.950 -0.049 0.000 2.579 225 F HA 0.334 4.861 4.527 -0.000 0.000 0.311 225 F C 0.113 175.946 175.800 0.054 0.000 1.272 225 F CA -0.534 57.469 58.000 0.004 0.000 1.335 225 F CB 0.277 39.247 39.000 -0.049 0.000 1.191 225 F HN 0.520 nan 8.300 nan 0.000 0.575 226 N N -1.638 117.295 118.700 0.388 0.000 3.046 226 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 226 N C -1.740 174.117 175.510 0.579 0.000 1.452 226 N CA -0.258 53.004 53.050 0.353 0.000 0.882 226 N CB 2.010 40.632 38.487 0.225 0.000 1.425 226 N HN 0.863 nan 8.380 nan 0.000 0.517 227 S N 0.529 116.515 115.700 0.477 0.000 2.572 227 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 227 S C 1.931 176.682 174.600 0.252 0.000 1.341 227 S CA -0.485 57.884 58.200 0.282 0.000 1.043 227 S CB 0.661 63.930 63.200 0.114 0.000 0.887 227 S HN 0.623 nan 8.310 nan 0.000 0.516 228 L N 1.439 122.802 121.223 0.234 0.000 2.056 228 L HA -0.273 4.067 4.340 -0.000 0.000 0.237 228 L C 2.455 179.409 176.870 0.140 0.000 1.106 228 L CA 2.410 57.328 54.840 0.131 0.000 0.829 228 L CB -0.554 41.535 42.059 0.050 0.000 0.924 228 L HN 0.820 nan 8.230 nan 0.000 0.447 229 L N -0.709 120.551 121.223 0.061 0.000 1.990 229 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 229 L C 2.557 179.520 176.870 0.156 0.000 1.072 229 L CA 2.064 56.951 54.840 0.078 0.000 0.755 229 L CB -1.011 41.019 42.059 -0.047 0.000 0.889 229 L HN 0.399 nan 8.230 nan 0.000 0.432 230 H N -0.359 118.814 119.070 0.171 0.000 2.491 230 H HA 0.088 4.644 4.556 -0.000 0.000 0.290 230 H C 2.152 177.561 175.328 0.136 0.000 1.050 230 H CA 0.979 57.102 56.048 0.124 0.000 1.309 230 H CB -0.554 29.260 29.762 0.088 0.000 1.392 230 H HN 0.551 nan 8.280 nan 0.000 0.554 231 A N 0.821 123.839 122.820 0.330 0.000 1.929 231 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 231 A C 2.644 180.467 177.584 0.398 0.000 1.176 231 A CA 1.366 53.640 52.037 0.396 0.000 0.628 231 A CB -0.634 18.639 19.000 0.456 0.000 0.816 231 A HN 0.406 nan 8.150 nan 0.000 0.444 232 A N -0.115 122.840 122.820 0.225 0.000 1.930 232 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 232 A C 1.773 179.132 177.584 -0.375 0.000 1.175 232 A CA 1.699 53.522 52.037 -0.357 0.000 0.627 232 A CB -0.458 18.097 19.000 -0.742 0.000 0.815 232 A HN 0.450 nan 8.150 nan 0.000 0.443 233 D N 0.173 120.555 120.400 -0.030 0.000 2.144 233 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 233 D C 1.164 177.484 176.300 0.033 0.000 0.978 233 D CA 1.280 55.325 54.000 0.075 0.000 0.833 233 D CB -0.314 40.591 40.800 0.174 0.000 0.961 233 D HN 0.338 nan 8.370 nan 0.000 0.470 234 D N 0.125 120.561 120.400 0.060 0.000 2.144 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 234 D C 1.953 178.406 176.300 0.255 0.000 0.984 234 D CA 0.539 54.575 54.000 0.059 0.000 0.834 234 D CB -0.184 40.648 40.800 0.053 0.000 0.955 234 D HN 0.123 nan 8.370 nan 0.000 0.465 235 M N 0.665 120.396 119.600 0.219 0.000 2.132 235 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 235 M C 1.710 178.080 176.300 0.116 0.000 1.065 235 M CA 1.455 56.887 55.300 0.219 0.000 1.122 235 M CB -0.310 32.341 32.600 0.084 0.000 1.365 235 M HN -0.185 nan 8.290 nan 0.000 0.411 236 Q N -0.103 119.693 119.800 -0.006 0.000 2.124 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 2.344 178.385 176.000 0.067 0.000 0.977 236 Q CA 1.498 57.287 55.803 -0.024 0.000 0.850 236 Q CB -0.834 27.883 28.738 -0.036 0.000 0.901 236 Q HN 0.566 nan 8.270 nan 0.000 0.429 237 L N -0.246 121.064 121.223 0.145 0.000 2.056 237 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 237 L C 2.428 179.484 176.870 0.310 0.000 1.078 237 L CA 1.445 56.431 54.840 0.243 0.000 0.749 237 L CB -0.427 41.792 42.059 0.267 0.000 0.901 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 Y N 1.023 121.419 120.300 0.160 0.000 2.097 238 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 238 Y C 2.604 178.463 175.900 -0.070 0.000 1.152 238 Y CA 2.081 60.134 58.100 -0.078 0.000 1.136 238 Y CB -0.081 38.368 38.460 -0.019 0.000 0.975 238 Y HN 0.048 nan 8.280 nan 0.000 0.498 239 K N -0.922 119.399 120.400 -0.133 0.000 2.063 239 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 239 K C 1.976 178.454 176.600 -0.204 0.000 1.048 239 K CA 1.823 57.855 56.287 -0.425 0.000 0.928 239 K CB -0.640 31.503 32.500 -0.596 0.000 0.713 239 K HN 0.433 nan 8.250 nan 0.000 0.442 240 Y N 1.692 121.887 120.300 -0.176 0.000 2.145 240 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 240 Y C 1.852 177.692 175.900 -0.100 0.000 1.145 240 Y CA 1.342 59.365 58.100 -0.128 0.000 1.148 240 Y CB -0.160 38.269 38.460 -0.053 0.000 0.981 240 Y HN -0.054 nan 8.280 nan 0.000 0.507 241 I N -0.625 119.928 120.570 -0.029 0.000 2.315 241 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 241 I C 2.019 178.022 176.117 -0.188 0.000 1.117 241 I CA 0.715 62.032 61.300 0.028 0.000 1.404 241 I CB -0.337 37.719 38.000 0.092 0.000 1.071 241 I HN 0.241 nan 8.210 nan 0.000 0.419 242 I N 1.076 121.426 120.570 -0.367 0.000 2.163 242 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 242 I C 2.436 178.315 176.117 -0.397 0.000 1.081 242 I CA 1.663 62.660 61.300 -0.505 0.000 1.353 242 I CB -1.166 36.292 38.000 -0.904 0.000 1.054 242 I HN 0.219 nan 8.210 nan 0.000 0.407 243 K N 0.724 120.930 120.400 -0.323 0.000 2.057 243 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 243 K C 1.762 178.174 176.600 -0.312 0.000 1.049 243 K CA 1.843 57.988 56.287 -0.237 0.000 0.931 243 K CB -0.226 32.164 32.500 -0.185 0.000 0.714 243 K HN 0.367 nan 8.250 nan 0.000 0.440 244 N N -0.566 117.743 118.700 -0.651 0.000 2.416 244 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 244 N C 1.373 176.414 175.510 -0.783 0.000 1.036 244 N CA 0.917 53.394 53.050 -0.956 0.000 0.901 244 N CB 0.218 37.555 38.487 -1.918 0.000 0.976 244 N HN 0.048 nan 8.380 nan 0.000 0.444 245 T N 0.047 114.307 114.554 -0.491 0.000 2.777 245 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 245 T C 2.028 176.703 174.700 -0.043 0.000 1.040 245 T CA 1.169 63.229 62.100 -0.066 0.000 1.141 245 T CB -0.300 68.600 68.868 0.054 0.000 0.868 245 T HN 0.302 nan 8.240 nan 0.000 0.444 246 A N 1.243 124.023 122.820 -0.068 0.000 1.877 246 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 246 A C 2.172 179.771 177.584 0.025 0.000 1.186 246 A CA 1.131 53.168 52.037 -0.000 0.000 0.620 246 A CB -1.086 17.916 19.000 0.005 0.000 0.822 246 A HN 0.698 nan 8.150 nan 0.000 0.443 247 W N 0.752 121.954 121.300 -0.163 0.000 2.338 247 W HA -0.194 4.466 4.660 0.000 0.000 0.304 247 W C 1.957 178.418 176.519 -0.098 0.000 1.212 247 W CA 2.031 59.295 57.345 -0.135 0.000 1.264 247 W CB -0.258 29.079 29.460 -0.205 0.000 1.142 247 W HN 0.499 nan 8.180 nan 0.000 0.512 248 Q N -0.713 119.124 119.800 0.061 0.000 2.436 248 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 248 Q C 0.698 176.695 176.000 -0.006 0.000 0.965 248 Q CA 0.671 56.501 55.803 0.044 0.000 0.910 248 Q CB -0.164 28.640 28.738 0.110 0.000 0.980 248 Q HN 0.281 nan 8.270 nan 0.000 0.491 249 N N -0.551 118.132 118.700 -0.028 0.000 2.401 249 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 249 N C 0.168 175.642 175.510 -0.059 0.000 1.238 249 N CA 0.486 53.523 53.050 -0.022 0.000 0.889 249 N CB 1.537 40.035 38.487 0.019 0.000 1.196 249 N HN 0.257 nan 8.380 nan 0.000 0.511 250 G N 1.157 109.869 108.800 -0.146 0.000 2.153 250 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G C 0.224 175.030 174.900 -0.157 0.000 0.994 250 G CA 0.610 45.600 45.100 -0.184 0.000 0.698 250 G HN 0.197 nan 8.290 nan 0.000 0.521 251 K N -0.869 119.454 120.400 -0.129 0.000 2.331 251 K HA 0.844 5.164 4.320 -0.000 0.000 0.238 251 K C -0.410 176.178 176.600 -0.020 0.000 1.058 251 K CA -0.241 56.032 56.287 -0.025 0.000 0.871 251 K CB 1.524 34.067 32.500 0.071 0.000 1.292 251 K HN 0.269 nan 8.250 nan 0.000 0.470 252 T N -0.155 114.473 114.554 0.123 0.000 3.011 252 T HA 0.424 4.774 4.350 -0.000 0.000 0.303 252 T C -1.315 173.543 174.700 0.263 0.000 0.997 252 T CA -0.547 61.704 62.100 0.252 0.000 1.007 252 T CB 0.851 69.887 68.868 0.281 0.000 1.017 252 T HN 0.134 nan 8.240 nan 0.000 0.443 253 V N 4.083 124.124 119.914 0.213 0.000 2.612 253 V HA 0.795 4.915 4.120 -0.000 0.000 0.301 253 V C 0.514 176.729 176.094 0.201 0.000 1.046 253 V CA -0.520 61.867 62.300 0.146 0.000 0.946 253 V CB 1.927 33.725 31.823 -0.043 0.000 1.003 253 V HN 0.988 nan 8.190 nan 0.000 0.459 254 T N 3.104 117.785 114.554 0.211 0.000 2.881 254 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 254 T C -0.317 174.479 174.700 0.160 0.000 1.000 254 T CA -0.252 61.996 62.100 0.247 0.000 0.978 254 T CB 0.711 69.760 68.868 0.301 0.000 0.997 254 T HN 0.377 nan 8.240 nan 0.000 0.443 255 F N 3.818 123.874 119.950 0.176 0.000 2.664 255 F HA 0.347 4.874 4.527 0.000 0.000 0.303 255 F C 1.341 177.233 175.800 0.153 0.000 1.092 255 F CA -0.669 57.442 58.000 0.184 0.000 1.305 255 F CB 0.251 39.332 39.000 0.136 0.000 1.054 255 F HN 0.531 nan 8.300 nan 0.000 0.565 256 M N -0.054 119.700 119.600 0.258 0.000 2.249 256 M HA 0.186 4.666 4.480 -0.000 0.000 0.340 256 M C -1.996 174.394 176.300 0.150 0.000 1.166 256 M CA -1.260 54.135 55.300 0.159 0.000 1.115 256 M CB 0.282 32.927 32.600 0.074 0.000 1.606 256 M HN -0.217 nan 8.290 nan 0.000 0.448 257 P HA -0.133 nan 4.420 nan 0.000 0.216 257 P C -0.240 177.101 177.300 0.067 0.000 1.153 257 P CA 1.769 64.914 63.100 0.074 0.000 0.858 257 P CB 0.121 31.833 31.700 0.020 0.000 0.789 258 K N -1.473 118.950 120.400 0.039 0.000 2.814 258 K HA 0.206 4.526 4.320 -0.000 0.000 0.205 258 K C -2.241 174.346 176.600 -0.021 0.000 1.093 258 K CA -1.663 54.637 56.287 0.022 0.000 1.035 258 K CB 0.550 33.062 32.500 0.021 0.000 1.220 258 K HN -0.084 nan 8.250 nan 0.000 0.576 259 P HA -0.000 nan 4.420 nan 0.000 0.226 259 P C -0.308 176.930 177.300 -0.102 0.000 1.161 259 P CA 0.362 63.407 63.100 -0.091 0.000 0.804 259 P CB 0.713 32.420 31.700 0.011 0.000 0.829 260 L N -0.042 121.126 121.223 -0.091 0.000 2.333 260 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 260 L C -0.258 176.684 176.870 0.120 0.000 1.004 260 L CA -1.307 53.517 54.840 -0.025 0.000 0.820 260 L CB 1.627 43.648 42.059 -0.064 0.000 1.247 260 L HN -0.188 nan 8.230 nan 0.000 0.416 261 F N 2.985 122.954 119.950 0.032 0.000 2.421 261 F HA 0.566 5.093 4.527 -0.000 0.000 0.358 261 F C 0.950 176.861 175.800 0.186 0.000 1.115 261 F CA -0.103 57.949 58.000 0.086 0.000 1.160 261 F CB 0.768 39.813 39.000 0.074 0.000 1.123 261 F HN 0.665 nan 8.300 nan 0.000 0.508 262 G N 3.474 112.098 108.800 -0.293 0.000 2.134 262 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G C -0.694 174.344 174.900 0.230 0.000 0.993 262 G CA -0.015 45.013 45.100 -0.119 0.000 0.669 262 G HN 0.787 nan 8.290 nan 0.000 0.519 263 D N -0.442 120.071 120.400 0.187 0.000 2.583 263 D HA 0.288 4.928 4.640 -0.000 0.000 0.248 263 D C -0.221 175.978 176.300 -0.169 0.000 1.209 263 D CA -0.615 53.512 54.000 0.212 0.000 0.848 263 D CB 0.961 42.048 40.800 0.478 0.000 1.431 263 D HN 0.066 nan 8.370 nan 0.000 0.436 264 N N 0.109 118.726 118.700 -0.138 0.000 2.356 264 N HA 0.137 4.877 4.740 -0.000 0.000 0.252 264 N C 0.265 175.731 175.510 -0.073 0.000 1.241 264 N CA 0.302 53.171 53.050 -0.302 0.000 0.861 264 N CB 0.509 38.959 38.487 -0.062 0.000 1.075 264 N HN 0.384 nan 8.380 nan 0.000 0.461 265 G N 1.213 109.912 108.800 -0.169 0.000 2.580 265 G HA2 0.250 4.210 3.960 -0.000 0.000 0.278 265 G HA3 0.250 4.210 3.960 -0.000 0.000 0.278 265 G C -0.943 173.988 174.900 0.052 0.000 1.212 265 G CA -0.424 44.673 45.100 -0.005 0.000 0.939 265 G HN 0.520 nan 8.290 nan 0.000 0.513 266 S N -0.815 114.938 115.700 0.087 0.000 2.456 266 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 266 S C 0.425 175.054 174.600 0.048 0.000 1.089 266 S CA -0.333 57.898 58.200 0.050 0.000 1.101 266 S CB 1.418 64.677 63.200 0.099 0.000 0.995 266 S HN 0.970 nan 8.310 nan 0.000 0.468 267 G N 1.441 110.235 108.800 -0.010 0.000 2.735 267 G HA2 0.704 4.664 3.960 -0.000 0.000 0.301 267 G HA3 0.704 4.664 3.960 -0.000 0.000 0.301 267 G C -1.097 173.786 174.900 -0.028 0.000 1.279 267 G CA -0.768 44.327 45.100 -0.009 0.000 1.019 267 G HN 0.608 nan 8.290 nan 0.000 0.497 268 M N 1.542 121.164 119.600 0.037 0.000 1.980 268 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 268 M C -1.055 175.346 176.300 0.169 0.000 0.878 268 M CA -0.496 54.863 55.300 0.099 0.000 0.900 268 M CB 0.319 33.038 32.600 0.199 0.000 1.577 268 M HN 0.688 nan 8.290 nan 0.000 0.396 269 H N 2.711 121.842 119.070 0.102 0.000 2.899 269 H HA 0.195 4.751 4.556 -0.000 0.000 0.303 269 H C -0.582 174.819 175.328 0.121 0.000 1.042 269 H CA -0.519 55.569 56.048 0.066 0.000 1.479 269 H CB 0.488 30.294 29.762 0.073 0.000 1.493 269 H HN 0.617 nan 8.280 nan 0.000 0.534 270 C N 5.352 124.780 119.300 0.213 0.000 2.271 270 C HA 0.173 4.633 4.460 -0.000 0.000 0.323 270 C C 0.354 175.360 174.990 0.027 0.000 1.245 270 C CA -0.875 58.259 59.018 0.193 0.000 1.548 270 C CB -0.702 27.215 27.740 0.295 0.000 2.214 270 C HN 0.823 nan 8.230 nan 0.000 0.477 271 H N 2.658 121.719 119.070 -0.015 0.000 2.580 271 H HA 0.350 4.906 4.556 -0.000 0.000 0.322 271 H C -0.313 174.836 175.328 -0.300 0.000 1.082 271 H CA 0.234 56.221 56.048 -0.102 0.000 1.383 271 H CB 1.154 30.877 29.762 -0.066 0.000 1.450 271 H HN 0.678 nan 8.280 nan 0.000 0.505 272 Q N 1.348 120.963 119.800 -0.308 0.000 2.423 272 Q HA 0.508 4.848 4.340 -0.000 0.000 0.278 272 Q C -0.994 174.758 176.000 -0.413 0.000 1.097 272 Q CA -1.009 54.436 55.803 -0.597 0.000 0.809 272 Q CB 3.029 31.284 28.738 -0.805 0.000 1.391 272 Q HN 0.730 nan 8.270 nan 0.000 0.428 273 S N 0.781 116.281 115.700 -0.334 0.000 2.556 273 S HA 0.545 5.015 4.470 -0.000 0.000 0.280 273 S C -1.699 172.942 174.600 0.068 0.000 1.141 273 S CA -0.830 57.293 58.200 -0.127 0.000 0.883 273 S CB 0.677 63.923 63.200 0.077 0.000 1.103 273 S HN 0.522 nan 8.310 nan 0.000 0.453 274 L N 2.220 123.492 121.223 0.081 0.000 2.322 274 L HA 0.732 5.072 4.340 -0.000 0.000 0.279 274 L C -1.023 176.020 176.870 0.288 0.000 1.036 274 L CA -0.534 54.411 54.840 0.175 0.000 0.807 274 L CB 1.121 43.237 42.059 0.096 0.000 1.226 274 L HN 0.730 nan 8.230 nan 0.000 0.433 275 W N 1.897 123.175 121.300 -0.035 0.000 2.962 275 W HA 0.652 5.312 4.660 -0.000 0.000 0.341 275 W C -0.494 176.022 176.519 -0.004 0.000 1.155 275 W CA -0.785 56.567 57.345 0.012 0.000 1.165 275 W CB 1.706 31.223 29.460 0.095 0.000 1.435 275 W HN 0.204 nan 8.180 nan 0.000 0.546 276 K N 1.681 122.208 120.400 0.212 0.000 2.553 276 K HA 0.195 4.515 4.320 -0.000 0.000 0.250 276 K C -0.849 175.827 176.600 0.127 0.000 0.953 276 K CA -0.373 55.990 56.287 0.127 0.000 0.800 276 K CB 1.240 33.775 32.500 0.058 0.000 1.243 276 K HN 0.580 nan 8.250 nan 0.000 0.435 277 D N 3.028 123.500 120.400 0.120 0.000 2.751 277 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 277 D C 0.577 176.968 176.300 0.152 0.000 1.149 277 D CA 1.846 55.911 54.000 0.108 0.000 0.682 277 D CB -1.104 39.736 40.800 0.068 0.000 1.068 277 D HN 1.114 nan 8.370 nan 0.000 0.429 278 G N -1.441 107.507 108.800 0.246 0.000 2.148 278 G HA2 -0.068 3.893 3.960 -0.000 0.000 0.254 278 G HA3 -0.068 3.893 3.960 -0.000 0.000 0.254 278 G C 0.305 175.459 174.900 0.422 0.000 0.981 278 G CA 0.737 46.044 45.100 0.345 0.000 0.670 278 G HN 1.259 nan 8.290 nan 0.000 0.528 279 A N 0.272 123.247 122.820 0.259 0.000 2.374 279 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 279 A C -2.385 174.906 177.584 -0.487 0.000 1.094 279 A CA -1.482 50.514 52.037 -0.069 0.000 0.765 279 A CB 2.234 21.195 19.000 -0.065 0.000 1.268 279 A HN 0.150 nan 8.150 nan 0.000 0.438 280 P HA 0.236 nan 4.420 nan 0.000 0.271 280 P C -0.434 176.521 177.300 -0.576 0.000 1.218 280 P CA -0.002 62.279 63.100 -1.364 0.000 0.780 280 P CB 1.075 32.056 31.700 -1.198 0.000 0.901 281 L N 1.818 122.780 121.223 -0.434 0.000 2.858 281 L HA 0.230 4.570 4.340 -0.000 0.000 0.251 281 L C 2.008 178.794 176.870 -0.140 0.000 1.149 281 L CA 0.698 55.420 54.840 -0.197 0.000 0.955 281 L CB -0.460 41.534 42.059 -0.109 0.000 1.289 281 L HN 0.257 nan 8.230 nan 0.000 0.542 282 M N -1.717 117.786 119.600 -0.161 0.000 2.510 282 M HA 0.101 4.581 4.480 -0.000 0.000 0.256 282 M C 0.331 176.610 176.300 -0.036 0.000 1.132 282 M CA 0.397 55.638 55.300 -0.099 0.000 1.105 282 M CB -0.287 32.252 32.600 -0.102 0.000 1.375 282 M HN 0.059 nan 8.290 nan 0.000 0.477 283 Y N 1.520 121.722 120.300 -0.163 0.000 2.307 283 Y HA 0.337 4.887 4.550 -0.000 0.000 0.324 283 Y C -0.632 175.207 175.900 -0.103 0.000 1.238 283 Y CA -0.358 57.665 58.100 -0.128 0.000 1.280 283 Y CB 0.772 39.150 38.460 -0.137 0.000 1.248 283 Y HN 0.043 nan 8.280 nan 0.000 0.508 284 D N 3.490 123.334 120.400 -0.926 0.000 2.301 284 D HA 0.078 4.718 4.640 -0.000 0.000 0.203 284 D C -0.110 175.711 176.300 -0.798 0.000 1.300 284 D CA -0.287 53.324 54.000 -0.648 0.000 0.899 284 D CB 0.670 41.286 40.800 -0.305 0.000 1.597 284 D HN 0.782 nan 8.370 nan 0.000 0.538 285 E N 0.517 120.297 120.200 -0.700 0.000 2.130 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 285 E C 1.213 177.681 176.600 -0.219 0.000 0.998 285 E CA 1.666 57.841 56.400 -0.375 0.000 0.806 285 E CB 0.010 29.647 29.700 -0.105 0.000 0.738 285 E HN 0.572 nan 8.360 nan 0.000 0.459 286 T N -1.079 113.369 114.554 -0.177 0.000 3.658 286 T HA -0.088 4.262 4.350 -0.000 0.000 0.250 286 T C -0.185 174.462 174.700 -0.088 0.000 1.060 286 T CA -0.244 61.794 62.100 -0.104 0.000 0.962 286 T CB -0.744 68.078 68.868 -0.076 0.000 1.075 286 T HN 0.105 nan 8.240 nan 0.000 0.610 287 Y N 1.332 121.606 120.300 -0.043 0.000 2.320 287 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 287 Y C 0.836 176.730 175.900 -0.009 0.000 1.055 287 Y CA -0.758 57.327 58.100 -0.024 0.000 1.143 287 Y CB 0.664 39.120 38.460 -0.007 0.000 1.193 287 Y HN 0.434 nan 8.280 nan 0.000 0.477 288 A N 3.819 126.168 122.820 -0.785 0.000 2.847 288 A HA -0.127 4.193 4.320 -0.000 0.000 0.263 288 A C 1.553 178.982 177.584 -0.258 0.000 1.391 288 A CA 1.426 53.098 52.037 -0.610 0.000 0.866 288 A CB -2.409 16.135 19.000 -0.759 0.000 1.057 288 A HN 2.548 nan 8.150 nan 0.000 0.673 289 G N -2.553 106.109 108.800 -0.230 0.000 2.176 289 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 289 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 289 G C -0.033 174.698 174.900 -0.282 0.000 1.024 289 G CA 0.530 45.458 45.100 -0.288 0.000 0.755 289 G HN 1.488 nan 8.290 nan 0.000 0.507 290 L N 1.427 122.547 121.223 -0.171 0.000 2.312 290 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 290 L C 1.350 178.139 176.870 -0.136 0.000 1.070 290 L CA -0.285 54.490 54.840 -0.109 0.000 0.805 290 L CB 1.524 43.578 42.059 -0.008 0.000 1.174 290 L HN 0.404 nan 8.230 nan 0.000 0.434 291 S N 0.271 115.890 115.700 -0.135 0.000 2.634 291 S HA 0.129 4.599 4.470 -0.000 0.000 0.261 291 S C 0.480 174.996 174.600 -0.140 0.000 1.271 291 S CA -0.606 57.516 58.200 -0.131 0.000 0.985 291 S CB 1.095 64.232 63.200 -0.105 0.000 0.968 291 S HN 0.610 nan 8.310 nan 0.000 0.568 292 D N 0.881 121.194 120.400 -0.144 0.000 2.144 292 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 292 D C 1.980 178.117 176.300 -0.270 0.000 0.978 292 D CA 1.665 55.514 54.000 -0.252 0.000 0.833 292 D CB -0.807 39.917 40.800 -0.127 0.000 0.961 292 D HN 0.667 nan 8.370 nan 0.000 0.470 293 T N 0.213 114.728 114.554 -0.065 0.000 2.708 293 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 293 T C 2.017 176.738 174.700 0.035 0.000 1.037 293 T CA 1.557 63.682 62.100 0.042 0.000 1.146 293 T CB -0.404 68.486 68.868 0.036 0.000 0.865 293 T HN 0.197 nan 8.240 nan 0.000 0.435 294 A N 1.527 124.320 122.820 -0.046 0.000 1.902 294 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 294 A C 2.319 179.860 177.584 -0.071 0.000 1.181 294 A CA 1.637 53.633 52.037 -0.068 0.000 0.623 294 A CB -0.580 18.359 19.000 -0.102 0.000 0.818 294 A HN 0.374 nan 8.150 nan 0.000 0.443 295 R N -1.429 118.979 120.500 -0.153 0.000 2.096 295 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 295 R C 2.011 178.211 176.300 -0.166 0.000 1.127 295 R CA 1.547 57.511 56.100 -0.228 0.000 0.968 295 R CB -0.352 29.795 30.300 -0.255 0.000 0.861 295 R HN 0.648 nan 8.270 nan 0.000 0.440 296 H N -1.201 117.852 119.070 -0.028 0.000 2.423 296 H HA -0.143 4.413 4.556 0.000 0.000 0.297 296 H C 1.590 176.921 175.328 0.005 0.000 1.075 296 H CA 1.295 57.330 56.048 -0.023 0.000 1.342 296 H CB -0.538 29.221 29.762 -0.006 0.000 1.395 296 H HN 0.330 nan 8.280 nan 0.000 0.530 297 Y N 1.091 121.406 120.300 0.025 0.000 2.145 297 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 297 Y C 2.498 178.351 175.900 -0.080 0.000 1.145 297 Y CA 1.261 59.352 58.100 -0.015 0.000 1.148 297 Y CB -0.310 38.131 38.460 -0.032 0.000 0.981 297 Y HN 0.007 nan 8.280 nan 0.000 0.507 298 I N -0.323 120.317 120.570 0.118 0.000 2.286 298 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 298 I C 2.602 178.655 176.117 -0.106 0.000 1.115 298 I CA 1.348 62.610 61.300 -0.064 0.000 1.392 298 I CB -0.939 36.863 38.000 -0.330 0.000 1.065 298 I HN 0.379 nan 8.210 nan 0.000 0.418 299 G N 0.535 109.285 108.800 -0.085 0.000 2.422 299 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 299 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 299 G C 1.696 176.562 174.900 -0.056 0.000 1.146 299 G CA 0.819 45.882 45.100 -0.061 0.000 0.769 299 G HN 0.497 nan 8.290 nan 0.000 0.547 300 G N 0.826 109.590 108.800 -0.060 0.000 2.402 300 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 300 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 300 G C 1.798 176.647 174.900 -0.084 0.000 1.162 300 G CA 0.629 45.694 45.100 -0.058 0.000 0.777 300 G HN 0.408 nan 8.290 nan 0.000 0.539 301 L N 0.002 121.141 121.223 -0.140 0.000 1.989 301 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 301 L C 2.936 179.714 176.870 -0.153 0.000 1.071 301 L CA 0.837 55.539 54.840 -0.231 0.000 0.749 301 L CB -0.451 41.391 42.059 -0.362 0.000 0.890 301 L HN 0.184 nan 8.230 nan 0.000 0.431 302 L N -1.241 119.935 121.223 -0.079 0.000 2.093 302 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 302 L C 2.676 179.537 176.870 -0.016 0.000 1.085 302 L CA 1.096 55.935 54.840 -0.003 0.000 0.755 302 L CB -0.754 41.323 42.059 0.030 0.000 0.904 302 L HN 0.339 nan 8.230 nan 0.000 0.435 303 H N -0.568 118.394 119.070 -0.179 0.000 2.357 303 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 303 H C 2.103 177.222 175.328 -0.347 0.000 1.082 303 H CA 1.635 57.510 56.048 -0.288 0.000 1.342 303 H CB 0.085 29.584 29.762 -0.438 0.000 1.389 303 H HN 0.251 nan 8.280 nan 0.000 0.511 304 H N -0.406 118.435 119.070 -0.381 0.000 2.548 304 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 304 H C 2.146 177.362 175.328 -0.186 0.000 0.969 304 H CA 0.628 56.388 56.048 -0.479 0.000 1.155 304 H CB -0.158 29.132 29.762 -0.786 0.000 1.394 304 H HN 0.524 nan 8.280 nan 0.000 0.570 305 A N 2.200 125.030 122.820 0.016 0.000 1.915 305 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 305 A C -0.109 177.579 177.584 0.172 0.000 1.198 305 A CA 1.602 53.730 52.037 0.152 0.000 0.647 305 A CB -1.370 17.743 19.000 0.188 0.000 0.825 305 A HN 0.298 nan 8.150 nan 0.000 0.456 306 P HA -0.156 nan 4.420 nan 0.000 0.217 306 P C 1.799 179.186 177.300 0.145 0.000 1.148 306 P CA 2.069 65.236 63.100 0.111 0.000 0.828 306 P CB -0.068 31.663 31.700 0.051 0.000 0.783 307 S N -2.083 113.717 115.700 0.167 0.000 2.499 307 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 307 S C 1.881 176.650 174.600 0.283 0.000 1.050 307 S CA -0.128 58.204 58.200 0.220 0.000 0.928 307 S CB -1.354 62.012 63.200 0.276 0.000 0.803 307 S HN 0.015 nan 8.310 nan 0.000 0.506 308 L N 0.622 122.038 121.223 0.321 0.000 2.079 308 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 308 L C 2.033 179.132 176.870 0.383 0.000 1.081 308 L CA 1.255 56.321 54.840 0.375 0.000 0.752 308 L CB -0.435 41.818 42.059 0.323 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 L N -0.144 121.283 121.223 0.340 0.000 2.353 309 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 309 L C 2.612 179.663 176.870 0.302 0.000 1.133 309 L CA 1.527 56.562 54.840 0.326 0.000 0.798 309 L CB -1.020 41.230 42.059 0.320 0.000 0.922 309 L HN 0.224 nan 8.230 nan 0.000 0.445 310 A N -1.939 121.021 122.820 0.234 0.000 2.067 310 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 310 A C 1.923 179.567 177.584 0.100 0.000 1.158 310 A CA 1.360 53.480 52.037 0.138 0.000 0.661 310 A CB -0.539 18.454 19.000 -0.011 0.000 0.801 310 A HN 0.413 nan 8.150 nan 0.000 0.452 311 F N -2.884 117.235 119.950 0.283 0.000 2.712 311 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 311 F C 2.438 178.375 175.800 0.228 0.000 1.114 311 F CA 0.830 58.935 58.000 0.176 0.000 1.305 311 F CB 0.294 39.252 39.000 -0.070 0.000 1.086 311 F HN 0.067 nan 8.300 nan 0.000 0.599 312 T N -0.624 114.178 114.554 0.412 0.000 3.035 312 T HA 0.105 4.455 4.350 -0.000 0.000 0.259 312 T C 0.646 175.481 174.700 0.225 0.000 1.078 312 T CA 0.890 63.195 62.100 0.342 0.000 1.132 312 T CB -0.060 69.058 68.868 0.417 0.000 0.900 312 T HN 0.047 nan 8.240 nan 0.000 0.480 313 N N 1.343 120.163 118.700 0.201 0.000 2.711 313 N HA 0.171 4.911 4.740 -0.000 0.000 0.263 313 N C -2.634 172.974 175.510 0.163 0.000 1.667 313 N CA -0.710 52.383 53.050 0.070 0.000 0.785 313 N CB 1.981 40.398 38.487 -0.116 0.000 1.231 313 N HN 0.273 nan 8.380 nan 0.000 0.503 314 P HA -0.011 nan 4.420 nan 0.000 0.249 314 P C 0.220 177.611 177.300 0.152 0.000 1.241 314 P CA 0.584 63.841 63.100 0.261 0.000 0.781 314 P CB 0.037 31.987 31.700 0.417 0.000 1.088 315 T N -4.872 109.772 114.554 0.149 0.000 2.930 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 315 T C 1.154 175.972 174.700 0.196 0.000 1.052 315 T CA -0.697 61.471 62.100 0.114 0.000 1.017 315 T CB 1.456 70.363 68.868 0.064 0.000 1.137 315 T HN -0.290 nan 8.240 nan 0.000 0.511 316 V N 1.609 121.602 119.914 0.133 0.000 2.407 316 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 316 V C 2.813 179.010 176.094 0.171 0.000 1.055 316 V CA 2.070 64.467 62.300 0.162 0.000 1.049 316 V CB -0.977 30.878 31.823 0.053 0.000 0.662 316 V HN 1.003 nan 8.190 nan 0.000 0.455 317 N N -0.067 118.676 118.700 0.072 0.000 2.381 317 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 317 N C 1.898 177.416 175.510 0.014 0.000 1.025 317 N CA 1.261 54.327 53.050 0.026 0.000 0.888 317 N CB 0.092 38.564 38.487 -0.026 0.000 0.965 317 N HN 0.431 nan 8.380 nan 0.000 0.438 318 S N -0.088 115.597 115.700 -0.026 0.000 2.400 318 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 318 S C 0.967 175.334 174.600 -0.388 0.000 1.025 318 S CA 1.041 59.102 58.200 -0.233 0.000 0.993 318 S CB -0.314 62.645 63.200 -0.402 0.000 0.808 318 S HN 0.482 nan 8.310 nan 0.000 0.478 319 Y N 1.022 121.348 120.300 0.045 0.000 2.502 319 Y HA 0.195 4.745 4.550 -0.000 0.000 0.295 319 Y C 1.868 177.797 175.900 0.048 0.000 1.193 319 Y CA 0.110 58.238 58.100 0.047 0.000 1.295 319 Y CB 0.121 38.606 38.460 0.042 0.000 1.059 319 Y HN 0.039 nan 8.280 nan 0.000 0.514 320 K N -0.092 120.370 120.400 0.103 0.000 2.334 320 K HA 0.095 4.415 4.320 -0.000 0.000 0.195 320 K C 1.887 178.531 176.600 0.073 0.000 1.045 320 K CA 0.309 56.654 56.287 0.098 0.000 1.004 320 K CB 0.261 32.806 32.500 0.075 0.000 0.837 320 K HN 0.330 nan 8.250 nan 0.000 0.510 321 R N 0.363 120.876 120.500 0.023 0.000 2.087 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 321 R C 0.193 176.504 176.300 0.018 0.000 1.114 321 R CA 0.242 56.343 56.100 0.001 0.000 1.002 321 R CB 0.144 30.429 30.300 -0.025 0.000 0.903 321 R HN -0.105 nan 8.270 nan 0.000 0.445 322 L N 2.423 123.640 121.223 -0.009 0.000 2.384 322 L HA 0.274 4.614 4.340 -0.000 0.000 0.258 322 L C -0.834 176.099 176.870 0.104 0.000 1.266 322 L CA 0.372 55.227 54.840 0.024 0.000 1.162 322 L CB 0.475 42.505 42.059 -0.048 0.000 1.375 322 L HN -0.007 nan 8.230 nan 0.000 0.420 323 V N 3.252 123.227 119.914 0.102 0.000 3.048 323 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 323 V C -2.308 173.846 176.094 0.100 0.000 1.214 323 V CA -1.810 60.559 62.300 0.115 0.000 0.984 323 V CB 2.975 34.876 31.823 0.130 0.000 1.054 323 V HN 0.324 nan 8.190 nan 0.000 0.430 324 P HA 0.412 nan 4.420 nan 0.000 0.258 324 P C 0.283 177.607 177.300 0.040 0.000 1.187 324 P CA 1.437 64.567 63.100 0.049 0.000 0.767 324 P CB 0.333 32.063 31.700 0.049 0.000 0.770 325 G N 2.297 111.094 108.800 -0.006 0.000 2.307 325 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G C -0.553 174.277 174.900 -0.116 0.000 0.867 325 G CA -0.531 44.541 45.100 -0.048 0.000 1.246 325 G HN 0.274 nan 8.290 nan 0.000 0.489 326 Y N 3.134 123.381 120.300 -0.090 0.000 2.627 326 Y HA 0.314 4.864 4.550 0.000 0.000 0.360 326 Y C 0.905 176.750 175.900 -0.091 0.000 1.194 326 Y CA 1.043 59.087 58.100 -0.094 0.000 1.283 326 Y CB -1.130 37.296 38.460 -0.057 0.000 1.229 326 Y HN 0.477 nan 8.280 nan 0.000 0.476 327 E N -1.296 118.886 120.200 -0.030 0.000 2.257 327 E HA -0.198 4.152 4.350 -0.000 0.000 0.217 327 E C 0.041 176.654 176.600 0.023 0.000 1.248 327 E CA 0.073 56.445 56.400 -0.046 0.000 0.691 327 E CB -1.115 28.559 29.700 -0.043 0.000 1.185 327 E HN 0.505 nan 8.360 nan 0.000 0.377 328 A N 1.321 124.164 122.820 0.039 0.000 2.450 328 A HA 0.357 4.677 4.320 -0.000 0.000 0.255 328 A C -1.960 175.646 177.584 0.037 0.000 1.096 328 A CA -1.039 51.029 52.037 0.053 0.000 0.778 328 A CB 0.180 19.219 19.000 0.065 0.000 1.031 328 A HN -0.029 nan 8.150 nan 0.000 0.494 329 P HA 0.052 nan 4.420 nan 0.000 0.238 329 P C 0.401 177.723 177.300 0.038 0.000 1.729 329 P CA 0.421 63.532 63.100 0.019 0.000 1.055 329 P CB -0.476 31.210 31.700 -0.023 0.000 1.980 330 I N -3.571 117.033 120.570 0.058 0.000 4.139 330 I HA 0.251 4.421 4.170 -0.000 0.000 0.335 330 I C 0.065 176.237 176.117 0.092 0.000 1.327 330 I CA -0.141 61.208 61.300 0.081 0.000 1.112 330 I CB 0.036 38.086 38.000 0.082 0.000 1.058 330 I HN -0.124 nan 8.210 nan 0.000 0.396 331 N N 3.473 122.223 118.700 0.084 0.000 2.406 331 N HA 0.303 5.043 4.740 -0.000 0.000 0.251 331 N C -0.164 175.413 175.510 0.112 0.000 1.069 331 N CA -0.084 53.019 53.050 0.088 0.000 0.947 331 N CB 2.001 40.532 38.487 0.072 0.000 1.111 331 N HN 0.321 nan 8.380 nan 0.000 0.497 332 L N 3.046 124.338 121.223 0.114 0.000 2.544 332 L HA 0.060 4.400 4.340 -0.000 0.000 0.240 332 L C 0.249 177.196 176.870 0.129 0.000 1.421 332 L CA -0.257 54.661 54.840 0.129 0.000 1.206 332 L CB -0.850 41.274 42.059 0.109 0.000 1.463 332 L HN 0.267 nan 8.230 nan 0.000 0.437 333 V N -2.118 117.885 119.914 0.149 0.000 3.188 333 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 333 V C -0.794 175.447 176.094 0.245 0.000 1.232 333 V CA -1.141 61.264 62.300 0.176 0.000 1.043 333 V CB 1.729 33.612 31.823 0.100 0.000 1.068 333 V HN 0.298 nan 8.190 nan 0.000 0.439 334 Y N 0.422 120.758 120.300 0.061 0.000 2.496 334 Y HA 0.937 5.487 4.550 0.000 0.000 0.331 334 Y C 0.147 176.109 175.900 0.104 0.000 1.140 334 Y CA -0.030 58.122 58.100 0.087 0.000 1.166 334 Y CB 1.925 40.445 38.460 0.100 0.000 1.249 334 Y HN 1.117 nan 8.280 nan 0.000 0.479 335 S N 0.434 116.213 115.700 0.131 0.000 2.636 335 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 335 S C -0.640 174.018 174.600 0.097 0.000 1.147 335 S CA -0.724 57.515 58.200 0.065 0.000 0.815 335 S CB 1.797 65.021 63.200 0.040 0.000 1.119 335 S HN 0.900 nan 8.310 nan 0.000 0.470 336 Q N -0.270 119.575 119.800 0.075 0.000 2.322 336 Q HA 0.318 4.658 4.340 -0.000 0.000 0.250 336 Q C 1.543 177.561 176.000 0.030 0.000 0.853 336 Q CA -0.395 55.426 55.803 0.031 0.000 0.951 336 Q CB 0.314 29.041 28.738 -0.018 0.000 1.114 336 Q HN 0.373 nan 8.270 nan 0.000 0.523 337 R N 0.935 121.457 120.500 0.038 0.000 2.056 337 R HA 0.139 4.479 4.340 -0.000 0.000 0.215 337 R C 0.327 176.647 176.300 0.033 0.000 1.205 337 R CA 0.402 56.522 56.100 0.033 0.000 1.020 337 R CB -0.817 29.503 30.300 0.034 0.000 0.911 337 R HN 0.149 nan 8.270 nan 0.000 0.451 338 N N 1.871 120.592 118.700 0.034 0.000 2.411 338 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 338 N C 0.709 176.233 175.510 0.024 0.000 1.266 338 N CA 0.192 53.262 53.050 0.033 0.000 0.889 338 N CB 0.548 39.056 38.487 0.036 0.000 1.069 338 N HN 0.063 nan 8.380 nan 0.000 0.476 339 R N 0.560 121.070 120.500 0.017 0.000 2.300 339 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 339 R C 1.028 177.327 176.300 -0.002 0.000 0.920 339 R CA 0.333 56.433 56.100 -0.001 0.000 1.046 339 R CB 0.256 30.562 30.300 0.010 0.000 0.984 339 R HN 0.577 nan 8.270 nan 0.000 0.493 340 S N -0.678 115.029 115.700 0.012 0.000 2.605 340 S HA 0.270 4.740 4.470 -0.000 0.000 0.217 340 S C 0.632 175.253 174.600 0.035 0.000 0.958 340 S CA -0.476 57.733 58.200 0.016 0.000 0.919 340 S CB 0.611 63.814 63.200 0.005 0.000 0.780 340 S HN 0.171 nan 8.310 nan 0.000 0.507 341 A N 0.265 123.109 122.820 0.040 0.000 2.309 341 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 341 A C 1.306 178.943 177.584 0.088 0.000 1.165 341 A CA -0.661 51.419 52.037 0.073 0.000 0.821 341 A CB 0.048 19.097 19.000 0.081 0.000 1.102 341 A HN 0.432 nan 8.150 nan 0.000 0.500 342 C N 1.424 120.809 119.300 0.142 0.000 2.401 342 C HA -0.003 4.457 4.460 -0.000 0.000 0.276 342 C C 1.107 176.276 174.990 0.297 0.000 1.233 342 C CA 0.807 59.956 59.018 0.217 0.000 1.753 342 C CB -0.902 27.046 27.740 0.346 0.000 2.029 342 C HN 0.558 nan 8.230 nan 0.000 0.478 343 V N 0.816 120.889 119.914 0.265 0.000 2.495 343 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 343 V C -0.150 176.046 176.094 0.170 0.000 1.031 343 V CA -0.446 61.998 62.300 0.239 0.000 0.871 343 V CB 1.558 33.512 31.823 0.219 0.000 0.988 343 V HN 0.358 nan 8.190 nan 0.000 0.432 344 R N 3.602 124.155 120.500 0.088 0.000 2.621 344 R HA 0.689 5.029 4.340 -0.000 0.000 0.292 344 R C -1.722 174.606 176.300 0.046 0.000 0.969 344 R CA -0.814 55.322 56.100 0.060 0.000 0.887 344 R CB 1.723 32.018 30.300 -0.009 0.000 1.180 344 R HN 0.604 nan 8.270 nan 0.000 0.450 345 I N 6.128 126.740 120.570 0.071 0.000 2.306 345 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 345 I C -2.119 174.013 176.117 0.024 0.000 1.036 345 I CA -2.484 58.843 61.300 0.045 0.000 1.221 345 I CB 1.435 39.466 38.000 0.051 0.000 1.385 345 I HN 0.459 nan 8.210 nan 0.000 0.472 346 P HA 0.106 nan 4.420 nan 0.000 0.265 346 P C -0.170 177.147 177.300 0.027 0.000 1.193 346 P CA 0.021 63.155 63.100 0.057 0.000 0.765 346 P CB 0.399 32.168 31.700 0.115 0.000 0.823 347 I N 3.183 123.765 120.570 0.020 0.000 2.389 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 347 I C 1.244 177.366 176.117 0.008 0.000 1.117 347 I CA 0.553 61.856 61.300 0.004 0.000 1.317 347 I CB 0.084 38.086 38.000 0.002 0.000 1.431 347 I HN 0.446 nan 8.210 nan 0.000 0.521 348 T N 1.075 115.632 114.554 0.005 0.000 3.040 348 T HA 0.480 4.830 4.350 -0.000 0.000 0.266 348 T C 0.908 175.598 174.700 -0.017 0.000 1.005 348 T CA 0.058 62.154 62.100 -0.006 0.000 0.906 348 T CB 0.628 69.490 68.868 -0.010 0.000 1.082 348 T HN 0.825 nan 8.240 nan 0.000 0.531 349 G N 2.346 111.146 108.800 -0.001 0.000 2.499 349 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G C -0.042 174.865 174.900 0.011 0.000 1.251 349 G CA -0.261 44.838 45.100 -0.001 0.000 0.917 349 G HN 1.354 nan 8.290 nan 0.000 0.580 350 S N 1.776 117.454 115.700 -0.036 0.000 2.642 350 S HA 0.697 5.167 4.470 -0.000 0.000 0.309 350 S C -1.333 173.021 174.600 -0.410 0.000 1.125 350 S CA -0.057 58.090 58.200 -0.087 0.000 1.055 350 S CB 2.258 65.449 63.200 -0.014 0.000 1.157 350 S HN 0.765 nan 8.310 nan 0.000 0.513 351 P HA 0.237 nan 4.420 nan 0.000 0.411 351 P C 0.666 177.777 177.300 -0.317 0.000 1.133 351 P CA -0.057 62.642 63.100 -0.669 0.000 1.549 351 P CB 0.575 31.988 31.700 -0.477 0.000 1.380 352 K N 0.496 120.772 120.400 -0.206 0.000 2.365 352 K HA 0.170 4.490 4.320 -0.000 0.000 0.199 352 K C 1.776 178.429 176.600 0.088 0.000 1.045 352 K CA 1.196 57.483 56.287 -0.001 0.000 0.962 352 K CB -0.147 32.448 32.500 0.158 0.000 0.759 352 K HN 0.035 nan 8.250 nan 0.000 0.469 353 A N 1.112 123.913 122.820 -0.031 0.000 2.252 353 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 353 A C 0.624 178.198 177.584 -0.018 0.000 1.188 353 A CA -0.066 51.959 52.037 -0.021 0.000 0.863 353 A CB 0.165 19.140 19.000 -0.042 0.000 0.893 353 A HN -0.040 nan 8.150 nan 0.000 0.495 354 K N 2.097 122.483 120.400 -0.023 0.000 2.416 354 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 354 K C 0.256 176.858 176.600 0.003 0.000 1.037 354 K CA 0.214 56.515 56.287 0.022 0.000 0.995 354 K CB 0.018 32.588 32.500 0.116 0.000 0.938 354 K HN 0.646 nan 8.250 nan 0.000 0.475 355 R N 2.610 123.109 120.500 -0.003 0.000 2.728 355 R HA 0.482 4.822 4.340 -0.000 0.000 0.274 355 R C -1.497 174.776 176.300 -0.044 0.000 1.030 355 R CA -1.121 54.956 56.100 -0.039 0.000 0.876 355 R CB 0.190 30.480 30.300 -0.016 0.000 1.259 355 R HN 0.345 nan 8.270 nan 0.000 0.468 356 L N -1.617 119.537 121.223 -0.115 0.000 2.334 356 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 356 L C -0.464 176.322 176.870 -0.140 0.000 1.013 356 L CA -0.526 54.254 54.840 -0.100 0.000 0.816 356 L CB 1.829 43.811 42.059 -0.129 0.000 1.278 356 L HN 0.817 nan 8.230 nan 0.000 0.431 357 E N 2.674 122.786 120.200 -0.147 0.000 2.145 357 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 357 E C -1.756 174.828 176.600 -0.027 0.000 0.883 357 E CA -0.567 55.655 56.400 -0.298 0.000 0.748 357 E CB 1.015 30.361 29.700 -0.590 0.000 1.140 357 E HN 0.747 nan 8.360 nan 0.000 0.417 358 F N 5.322 125.201 119.950 -0.118 0.000 2.404 358 F HA 0.269 4.796 4.527 0.000 0.000 0.359 358 F C 1.047 176.854 175.800 0.012 0.000 1.134 358 F CA -0.488 57.514 58.000 0.002 0.000 1.160 358 F CB 0.475 39.532 39.000 0.095 0.000 1.186 358 F HN 0.561 nan 8.300 nan 0.000 0.526 359 R N 1.845 122.267 120.500 -0.131 0.000 2.210 359 R HA -0.038 4.302 4.340 -0.000 0.000 0.203 359 R C 2.038 178.231 176.300 -0.180 0.000 1.010 359 R CA 0.778 56.755 56.100 -0.204 0.000 1.008 359 R CB -0.004 30.122 30.300 -0.291 0.000 0.923 359 R HN 0.527 nan 8.270 nan 0.000 0.469 360 S N 1.096 116.494 115.700 -0.505 0.000 2.382 360 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 360 S C -1.735 172.694 174.600 -0.284 0.000 1.027 360 S CA 0.620 58.571 58.200 -0.415 0.000 0.991 360 S CB -0.744 62.136 63.200 -0.535 0.000 0.823 360 S HN 0.190 nan 8.310 nan 0.000 0.469 361 P HA 0.159 nan 4.420 nan 0.000 0.270 361 P C -0.590 176.732 177.300 0.037 0.000 1.227 361 P CA 0.154 63.225 63.100 -0.047 0.000 0.788 361 P CB 0.347 32.098 31.700 0.085 0.000 0.926 362 D N -2.451 117.997 120.400 0.080 0.000 2.592 362 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 362 D C -0.674 175.715 176.300 0.149 0.000 1.132 362 D CA -0.765 53.296 54.000 0.100 0.000 0.996 362 D CB 0.255 41.090 40.800 0.058 0.000 1.442 362 D HN 0.120 nan 8.370 nan 0.000 0.486 363 S N -1.242 114.570 115.700 0.187 0.000 2.552 363 S HA 0.181 4.651 4.470 -0.000 0.000 0.246 363 S C 0.804 175.492 174.600 0.146 0.000 1.019 363 S CA -0.163 58.142 58.200 0.175 0.000 1.045 363 S CB -0.749 62.585 63.200 0.223 0.000 0.784 363 S HN 0.525 nan 8.310 nan 0.000 0.453 364 S N -0.051 115.732 115.700 0.138 0.000 2.631 364 S HA 0.443 4.913 4.470 -0.000 0.000 0.217 364 S C 0.929 175.600 174.600 0.119 0.000 0.958 364 S CA 0.066 58.338 58.200 0.120 0.000 0.920 364 S CB 0.168 63.426 63.200 0.098 0.000 0.776 364 S HN 0.610 nan 8.310 nan 0.000 0.517 365 G N 1.158 110.039 108.800 0.135 0.000 3.340 365 G HA2 0.385 4.345 3.960 -0.000 0.000 0.176 365 G HA3 0.385 4.345 3.960 -0.000 0.000 0.176 365 G C -1.247 173.742 174.900 0.148 0.000 1.103 365 G CA -0.631 44.584 45.100 0.192 0.000 0.779 365 G HN 0.278 nan 8.290 nan 0.000 0.673 366 N N 1.447 120.269 118.700 0.202 0.000 2.476 366 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 366 N C -1.597 173.865 175.510 -0.080 0.000 0.970 366 N CA -1.946 51.165 53.050 0.103 0.000 0.938 366 N CB 2.626 41.240 38.487 0.212 0.000 1.144 366 N HN 0.005 nan 8.380 nan 0.000 0.500 367 P HA -0.115 nan 4.420 nan 0.000 0.220 367 P C 0.798 177.549 177.300 -0.915 0.000 1.148 367 P CA 1.166 63.783 63.100 -0.805 0.000 0.803 367 P CB 0.204 31.331 31.700 -0.955 0.000 0.782 368 Y N 0.213 120.278 120.300 -0.392 0.000 2.163 368 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 368 Y C 2.767 178.514 175.900 -0.254 0.000 1.136 368 Y CA 0.867 58.792 58.100 -0.291 0.000 1.147 368 Y CB -1.203 37.142 38.460 -0.191 0.000 0.987 368 Y HN -0.208 nan 8.280 nan 0.000 0.509 369 L N -0.895 120.285 121.223 -0.071 0.000 2.109 369 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 369 L C 2.694 179.533 176.870 -0.051 0.000 1.086 369 L CA 0.849 55.592 54.840 -0.161 0.000 0.760 369 L CB -0.876 41.038 42.059 -0.241 0.000 0.910 369 L HN 0.222 nan 8.230 nan 0.000 0.437 370 A N 0.374 123.205 122.820 0.018 0.000 1.858 370 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 370 A C 2.199 179.975 177.584 0.321 0.000 1.190 370 A CA 1.374 53.529 52.037 0.195 0.000 0.617 370 A CB -0.899 18.223 19.000 0.204 0.000 0.827 370 A HN 0.318 nan 8.150 nan 0.000 0.443 371 F N 0.364 120.281 119.950 -0.054 0.000 2.134 371 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 371 F C 2.926 178.610 175.800 -0.194 0.000 1.097 371 F CA 0.874 58.682 58.000 -0.320 0.000 1.264 371 F CB -0.269 38.277 39.000 -0.756 0.000 1.001 371 F HN 0.191 nan 8.300 nan 0.000 0.479 372 S N 0.414 116.171 115.700 0.096 0.000 2.356 372 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 372 S C 2.240 176.967 174.600 0.211 0.000 1.032 372 S CA 1.080 59.356 58.200 0.126 0.000 1.005 372 S CB -0.552 62.666 63.200 0.030 0.000 0.867 372 S HN 0.388 nan 8.310 nan 0.000 0.449 373 A N 1.292 124.203 122.820 0.152 0.000 1.933 373 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 373 A C 2.140 179.810 177.584 0.143 0.000 1.175 373 A CA 1.428 53.442 52.037 -0.039 0.000 0.628 373 A CB -0.590 18.318 19.000 -0.153 0.000 0.814 373 A HN 0.474 nan 8.150 nan 0.000 0.444 374 M N -0.931 118.828 119.600 0.265 0.000 2.132 374 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 374 M C 2.241 178.692 176.300 0.252 0.000 1.065 374 M CA 1.265 56.749 55.300 0.307 0.000 1.122 374 M CB -0.321 32.599 32.600 0.533 0.000 1.365 374 M HN 0.466 nan 8.290 nan 0.000 0.411 375 L N 0.170 121.608 121.223 0.357 0.000 2.017 375 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 375 L C 2.463 179.395 176.870 0.104 0.000 1.073 375 L CA 1.412 56.435 54.840 0.306 0.000 0.745 375 L CB -0.223 42.058 42.059 0.369 0.000 0.894 375 L HN 0.369 nan 8.230 nan 0.000 0.432 376 M N -0.525 119.152 119.600 0.127 0.000 2.159 376 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 376 M C 2.449 178.829 176.300 0.133 0.000 1.063 376 M CA 1.795 57.157 55.300 0.104 0.000 1.110 376 M CB -1.631 30.959 32.600 -0.016 0.000 1.374 376 M HN 0.315 nan 8.290 nan 0.000 0.411 377 A N 0.207 123.096 122.820 0.115 0.000 1.898 377 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 377 A C 2.476 179.961 177.584 -0.165 0.000 1.181 377 A CA 1.893 53.912 52.037 -0.029 0.000 0.620 377 A CB -1.382 17.592 19.000 -0.044 0.000 0.819 377 A HN 0.501 nan 8.150 nan 0.000 0.442 378 G N -0.283 108.230 108.800 -0.478 0.000 2.402 378 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 378 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 378 G C 1.532 176.114 174.900 -0.531 0.000 1.162 378 G CA 0.938 45.385 45.100 -1.088 0.000 0.777 378 G HN 0.416 nan 8.290 nan 0.000 0.539 379 L N 0.277 121.353 121.223 -0.245 0.000 2.093 379 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 379 L C 2.461 179.353 176.870 0.036 0.000 1.085 379 L CA 1.399 56.233 54.840 -0.011 0.000 0.755 379 L CB -0.313 41.827 42.059 0.136 0.000 0.904 379 L HN 0.221 nan 8.230 nan 0.000 0.435 380 D N 0.016 120.447 120.400 0.053 0.000 2.178 380 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 380 D C 2.130 178.458 176.300 0.046 0.000 0.974 380 D CA 1.186 55.244 54.000 0.097 0.000 0.841 380 D CB 0.099 41.003 40.800 0.173 0.000 0.953 380 D HN 0.196 nan 8.370 nan 0.000 0.478 381 G N 0.088 108.888 108.800 0.000 0.000 2.403 381 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G C 1.697 176.575 174.900 -0.038 0.000 1.154 381 G CA 0.404 45.486 45.100 -0.029 0.000 0.784 381 G HN 0.323 nan 8.290 nan 0.000 0.538 382 I N 0.101 120.672 120.570 0.002 0.000 2.233 382 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 382 I C 2.784 178.861 176.117 -0.067 0.000 1.093 382 I CA 0.964 62.278 61.300 0.022 0.000 1.380 382 I CB -0.129 37.924 38.000 0.088 0.000 1.067 382 I HN 0.068 nan 8.210 nan 0.000 0.413 383 K N 0.652 121.033 120.400 -0.030 0.000 2.057 383 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 383 K C 1.206 177.762 176.600 -0.074 0.000 1.049 383 K CA 1.142 57.410 56.287 -0.031 0.000 0.931 383 K CB -0.152 32.360 32.500 0.019 0.000 0.714 383 K HN 0.334 nan 8.250 nan 0.000 0.440 384 N N 1.096 119.742 118.700 -0.090 0.000 2.268 384 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 384 N C -0.682 174.701 175.510 -0.212 0.000 1.124 384 N CA 0.175 53.155 53.050 -0.117 0.000 0.838 384 N CB 0.609 39.048 38.487 -0.081 0.000 0.994 384 N HN 0.085 nan 8.380 nan 0.000 0.489 385 K N 0.855 121.037 120.400 -0.363 0.000 3.078 385 K HA -0.177 4.143 4.320 -0.000 0.000 0.261 385 K C -0.316 176.021 176.600 -0.439 0.000 0.947 385 K CA 0.419 56.240 56.287 -0.776 0.000 0.702 385 K CB -1.505 30.644 32.500 -0.584 0.000 1.318 385 K HN 0.374 nan 8.250 nan 0.000 0.473 386 I N 1.939 122.370 120.570 -0.232 0.000 2.662 386 I HA -0.061 4.109 4.170 -0.000 0.000 0.285 386 I C 0.986 177.127 176.117 0.040 0.000 1.161 386 I CA 0.436 61.666 61.300 -0.117 0.000 1.415 386 I CB 0.292 38.197 38.000 -0.158 0.000 1.385 386 I HN 0.071 nan 8.210 nan 0.000 0.552 387 E N 8.790 129.001 120.200 0.020 0.000 2.167 387 E HA 0.314 4.664 4.350 -0.000 0.000 0.284 387 E C -2.062 174.542 176.600 0.006 0.000 1.016 387 E CA -1.733 54.700 56.400 0.056 0.000 0.817 387 E CB 0.966 30.696 29.700 0.049 0.000 1.080 387 E HN 0.373 nan 8.360 nan 0.000 0.397 388 P HA 0.034 nan 4.420 nan 0.000 0.275 388 P C -0.212 177.139 177.300 0.085 0.000 1.228 388 P CA -0.361 62.742 63.100 0.004 0.000 0.786 388 P CB 0.809 32.431 31.700 -0.131 0.000 0.927 389 Q N 1.577 121.432 119.800 0.091 0.000 2.474 389 Q HA 0.331 4.671 4.340 -0.000 0.000 0.256 389 Q C -0.092 175.975 176.000 0.112 0.000 1.048 389 Q CA -0.724 55.126 55.803 0.077 0.000 0.922 389 Q CB 0.040 28.810 28.738 0.054 0.000 1.288 389 Q HN 0.505 nan 8.270 nan 0.000 0.484 390 A N 3.056 125.890 122.820 0.022 0.000 2.584 390 A HA 0.166 4.486 4.320 -0.000 0.000 0.239 390 A C -1.813 175.664 177.584 -0.177 0.000 1.043 390 A CA -0.808 51.183 52.037 -0.076 0.000 0.756 390 A CB -0.733 18.208 19.000 -0.099 0.000 0.963 390 A HN 0.715 nan 8.150 nan 0.000 0.511 391 P HA 0.251 nan 4.420 nan 0.000 0.270 391 P C -0.779 176.289 177.300 -0.387 0.000 1.223 391 P CA -0.065 62.602 63.100 -0.722 0.000 0.785 391 P CB 0.724 31.534 31.700 -1.484 0.000 0.923 392 V N 2.353 122.127 119.914 -0.234 0.000 2.443 392 V HA 0.170 4.290 4.120 -0.000 0.000 0.293 392 V C 0.489 176.551 176.094 -0.054 0.000 1.021 392 V CA -0.115 62.117 62.300 -0.113 0.000 0.848 392 V CB 1.494 33.286 31.823 -0.051 0.000 0.998 392 V HN 0.502 nan 8.190 nan 0.000 0.424 393 D N 2.074 122.455 120.400 -0.032 0.000 2.379 393 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 393 D C 0.657 176.965 176.300 0.014 0.000 1.065 393 D CA 0.132 54.139 54.000 0.012 0.000 0.848 393 D CB 0.774 41.600 40.800 0.044 0.000 0.949 393 D HN 0.469 nan 8.370 nan 0.000 0.509 394 K N 1.657 122.059 120.400 0.003 0.000 2.295 394 K HA 0.023 4.343 4.320 -0.000 0.000 0.270 394 K C 0.232 176.847 176.600 0.024 0.000 1.011 394 K CA -0.334 55.959 56.287 0.010 0.000 0.953 394 K CB 0.958 33.460 32.500 0.003 0.000 0.956 394 K HN -0.118 nan 8.250 nan 0.000 0.477 395 D N 3.029 123.449 120.400 0.034 0.000 2.451 395 D HA -0.067 4.573 4.640 -0.000 0.000 0.254 395 D C 0.949 177.293 176.300 0.073 0.000 1.204 395 D CA 0.317 54.351 54.000 0.058 0.000 0.896 395 D CB 0.657 41.496 40.800 0.065 0.000 1.136 395 D HN 0.418 nan 8.370 nan 0.000 0.499 396 L N 4.436 125.708 121.223 0.083 0.000 2.191 396 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 396 L C 2.155 179.120 176.870 0.157 0.000 1.103 396 L CA 0.812 55.706 54.840 0.091 0.000 0.769 396 L CB -0.302 41.800 42.059 0.073 0.000 0.908 396 L HN 0.622 nan 8.230 nan 0.000 0.438 397 Y N 1.516 121.821 120.300 0.007 0.000 2.089 397 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 397 Y C 1.556 177.457 175.900 0.001 0.000 1.139 397 Y CA 0.795 58.897 58.100 0.004 0.000 1.123 397 Y CB 0.254 38.712 38.460 -0.003 0.000 0.980 397 Y HN 0.224 nan 8.280 nan 0.000 0.493 398 E N 1.860 122.061 120.200 0.002 0.000 1.924 398 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 398 E C -1.598 174.987 176.600 -0.025 0.000 1.088 398 E CA -0.136 56.202 56.400 -0.103 0.000 0.909 398 E CB 0.626 30.243 29.700 -0.139 0.000 1.112 398 E HN 0.227 nan 8.360 nan 0.000 0.425 399 L N 3.661 124.881 121.223 -0.005 0.000 2.408 399 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 399 L C -2.522 174.348 176.870 0.000 0.000 0.986 399 L CA -2.229 52.615 54.840 0.006 0.000 0.820 399 L CB 2.160 44.236 42.059 0.028 0.000 1.303 399 L HN 0.226 nan 8.230 nan 0.000 0.411 400 P HA 0.091 nan 4.420 nan 0.000 0.258 400 P C -2.272 175.031 177.300 0.005 0.000 1.187 400 P CA -0.844 62.254 63.100 -0.003 0.000 0.767 400 P CB 0.279 31.977 31.700 -0.004 0.000 0.770 401 P HA -0.244 nan 4.420 nan 0.000 0.221 401 P C 1.421 178.730 177.300 0.015 0.000 1.153 401 P CA 1.572 64.681 63.100 0.014 0.000 0.858 401 P CB 0.060 31.766 31.700 0.011 0.000 0.783 402 E N -0.682 119.524 120.200 0.010 0.000 2.170 402 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 402 E C 1.909 178.515 176.600 0.011 0.000 0.981 402 E CA 0.603 57.009 56.400 0.010 0.000 0.830 402 E CB -0.026 29.678 29.700 0.007 0.000 0.775 402 E HN 0.299 nan 8.360 nan 0.000 0.470 403 E N -0.356 119.850 120.200 0.009 0.000 2.299 403 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 403 E C 1.583 178.192 176.600 0.015 0.000 0.998 403 E CA 0.580 56.985 56.400 0.009 0.000 0.851 403 E CB 0.135 29.837 29.700 0.004 0.000 0.795 403 E HN 0.230 nan 8.360 nan 0.000 0.492 404 A N 0.564 123.396 122.820 0.021 0.000 2.123 404 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 404 A C 2.131 179.734 177.584 0.033 0.000 1.152 404 A CA 0.854 52.910 52.037 0.031 0.000 0.728 404 A CB -0.118 18.906 19.000 0.039 0.000 0.814 404 A HN 0.308 nan 8.150 nan 0.000 0.464 405 A N 0.365 123.201 122.820 0.028 0.000 2.206 405 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 405 A C 2.076 179.677 177.584 0.027 0.000 1.158 405 A CA 1.405 53.459 52.037 0.028 0.000 0.761 405 A CB -0.575 18.439 19.000 0.024 0.000 0.801 405 A HN 0.835 nan 8.150 nan 0.000 0.473 406 S N -0.725 114.990 115.700 0.024 0.000 2.575 406 S HA 0.262 4.732 4.470 -0.000 0.000 0.215 406 S C 0.328 174.945 174.600 0.029 0.000 0.966 406 S CA -0.236 57.977 58.200 0.023 0.000 0.911 406 S CB -0.178 63.032 63.200 0.015 0.000 0.780 406 S HN 0.212 nan 8.310 nan 0.000 0.514 407 I N 3.624 124.215 120.570 0.035 0.000 2.306 407 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 407 I C -2.695 173.452 176.117 0.051 0.000 1.036 407 I CA -2.788 58.538 61.300 0.044 0.000 1.221 407 I CB 0.345 38.373 38.000 0.046 0.000 1.385 407 I HN -0.015 nan 8.210 nan 0.000 0.472 408 P HA 0.187 nan 4.420 nan 0.000 0.271 408 P C -0.431 176.911 177.300 0.070 0.000 1.216 408 P CA -0.291 62.844 63.100 0.059 0.000 0.776 408 P CB 0.723 32.459 31.700 0.059 0.000 0.881 409 Q N 0.569 120.412 119.800 0.071 0.000 2.248 409 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 409 Q C 0.116 176.173 176.000 0.095 0.000 1.007 409 Q CA -0.495 55.358 55.803 0.083 0.000 0.877 409 Q CB 1.095 29.879 28.738 0.077 0.000 1.315 409 Q HN 0.482 nan 8.270 nan 0.000 0.454 410 T N -1.552 113.072 114.554 0.117 0.000 2.868 410 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 410 T C -2.236 172.550 174.700 0.143 0.000 1.028 410 T CA -1.480 60.706 62.100 0.143 0.000 1.059 410 T CB 0.155 69.127 68.868 0.173 0.000 0.991 410 T HN 0.192 nan 8.240 nan 0.000 0.531 411 P HA 0.168 nan 4.420 nan 0.000 0.269 411 P C 0.898 178.282 177.300 0.140 0.000 1.215 411 P CA -0.322 62.837 63.100 0.099 0.000 0.780 411 P CB 0.353 32.090 31.700 0.061 0.000 0.898 412 T N -2.459 112.126 114.554 0.053 0.000 3.105 412 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 412 T C 0.293 174.923 174.700 -0.117 0.000 1.047 412 T CA 0.005 62.162 62.100 0.095 0.000 0.944 412 T CB -0.130 68.787 68.868 0.082 0.000 1.016 412 T HN 0.311 nan 8.240 nan 0.000 0.544 413 Q N -0.169 119.338 119.800 -0.489 0.000 2.377 413 Q HA 0.571 4.911 4.340 -0.000 0.000 0.279 413 Q C 0.210 175.605 176.000 -1.007 0.000 1.049 413 Q CA -0.763 54.636 55.803 -0.673 0.000 0.825 413 Q CB 2.059 30.636 28.738 -0.268 0.000 1.401 413 Q HN 0.087 nan 8.270 nan 0.000 0.404 414 L N 1.688 122.387 121.223 -0.875 0.000 2.046 414 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 414 L C 1.687 178.438 176.870 -0.198 0.000 1.077 414 L CA 2.762 57.358 54.840 -0.406 0.000 0.747 414 L CB -0.557 41.479 42.059 -0.039 0.000 0.896 414 L HN 0.862 nan 8.230 nan 0.000 0.432 415 S N -1.579 114.019 115.700 -0.169 0.000 2.400 415 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 415 S C 1.696 176.247 174.600 -0.080 0.000 1.025 415 S CA 1.226 59.369 58.200 -0.096 0.000 0.993 415 S CB -0.749 62.404 63.200 -0.077 0.000 0.808 415 S HN 0.512 nan 8.310 nan 0.000 0.478 416 D N 1.880 122.208 120.400 -0.120 0.000 2.077 416 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 416 D C 2.400 178.682 176.300 -0.029 0.000 0.986 416 D CA 1.774 55.729 54.000 -0.074 0.000 0.829 416 D CB -0.809 39.930 40.800 -0.101 0.000 0.983 416 D HN 0.490 nan 8.370 nan 0.000 0.453 417 V N -0.425 119.468 119.914 -0.034 0.000 2.490 417 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 417 V C 2.179 178.311 176.094 0.063 0.000 1.061 417 V CA 1.042 63.377 62.300 0.057 0.000 1.064 417 V CB -0.542 31.369 31.823 0.146 0.000 0.670 417 V HN 0.058 nan 8.190 nan 0.000 0.461 418 I N 1.063 121.650 120.570 0.029 0.000 2.353 418 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 418 I C 2.358 178.501 176.117 0.044 0.000 1.119 418 I CA 1.711 63.031 61.300 0.034 0.000 1.417 418 I CB -1.244 36.756 38.000 0.001 0.000 1.078 418 I HN 0.343 nan 8.210 nan 0.000 0.421 419 D N 0.704 121.121 120.400 0.030 0.000 2.117 419 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 419 D C 2.282 178.621 176.300 0.065 0.000 0.987 419 D CA 0.883 54.907 54.000 0.039 0.000 0.829 419 D CB -0.107 40.706 40.800 0.021 0.000 0.961 419 D HN 0.193 nan 8.370 nan 0.000 0.460 420 R N 0.261 120.802 120.500 0.068 0.000 2.092 420 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 420 R C 2.284 178.665 176.300 0.135 0.000 1.119 420 R CA 0.241 56.395 56.100 0.089 0.000 0.970 420 R CB -1.009 29.340 30.300 0.083 0.000 0.864 420 R HN 0.252 nan 8.270 nan 0.000 0.440 421 L N 1.618 122.924 121.223 0.138 0.000 2.056 421 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 421 L C 2.278 179.292 176.870 0.240 0.000 1.078 421 L CA 1.816 56.760 54.840 0.172 0.000 0.749 421 L CB -0.496 41.620 42.059 0.094 0.000 0.901 421 L HN 0.182 nan 8.230 nan 0.000 0.433 422 E N -0.613 119.692 120.200 0.175 0.000 2.110 422 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 422 E C 2.014 178.784 176.600 0.283 0.000 0.988 422 E CA 1.135 57.656 56.400 0.202 0.000 0.804 422 E CB -0.128 29.640 29.700 0.113 0.000 0.745 422 E HN 0.623 nan 8.360 nan 0.000 0.458 423 A N 0.310 123.240 122.820 0.182 0.000 1.970 423 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 423 A C 0.684 178.317 177.584 0.081 0.000 1.170 423 A CA 1.189 53.295 52.037 0.115 0.000 0.645 423 A CB 0.151 19.199 19.000 0.081 0.000 0.816 423 A HN 0.310 nan 8.150 nan 0.000 0.447 424 D N -1.196 119.285 120.400 0.136 0.000 2.336 424 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 424 D C -0.160 176.267 176.300 0.212 0.000 1.326 424 D CA -0.472 53.592 54.000 0.106 0.000 0.973 424 D CB 0.336 41.219 40.800 0.138 0.000 1.255 424 D HN 0.419 nan 8.370 nan 0.000 0.558 425 H N 1.795 120.917 119.070 0.086 0.000 3.124 425 H HA 0.266 4.822 4.556 -0.000 0.000 0.250 425 H C 0.364 175.580 175.328 -0.188 0.000 1.184 425 H CA -0.246 55.749 56.048 -0.089 0.000 1.013 425 H CB 0.196 29.892 29.762 -0.109 0.000 1.891 425 H HN 0.206 nan 8.280 nan 0.000 0.687 426 E N 1.704 121.825 120.200 -0.132 0.000 2.153 426 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 426 E C 1.769 178.326 176.600 -0.072 0.000 0.988 426 E CA 1.611 57.955 56.400 -0.092 0.000 0.811 426 E CB -0.413 29.262 29.700 -0.042 0.000 0.746 426 E HN 0.777 nan 8.360 nan 0.000 0.466 427 Y N -1.501 118.697 120.300 -0.171 0.000 2.333 427 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 427 Y C 1.579 177.331 175.900 -0.247 0.000 1.144 427 Y CA 0.386 58.350 58.100 -0.226 0.000 1.228 427 Y CB -0.278 37.906 38.460 -0.460 0.000 0.985 427 Y HN -0.043 nan 8.280 nan 0.000 0.542 428 L N 1.134 121.808 121.223 -0.916 0.000 2.131 428 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 428 L C 2.526 179.198 176.870 -0.329 0.000 1.087 428 L CA 2.204 56.538 54.840 -0.844 0.000 0.767 428 L CB -1.612 39.741 42.059 -1.177 0.000 0.917 428 L HN 0.597 nan 8.230 nan 0.000 0.441 429 T N -3.594 110.830 114.554 -0.216 0.000 3.160 429 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 429 T C 0.742 175.350 174.700 -0.153 0.000 1.147 429 T CA -0.244 61.795 62.100 -0.101 0.000 1.064 429 T CB -0.299 68.555 68.868 -0.024 0.000 0.949 429 T HN 0.093 nan 8.240 nan 0.000 0.526 430 E N 1.555 121.621 120.200 -0.223 0.000 2.452 430 E HA 0.280 4.630 4.350 -0.000 0.000 0.261 430 E C 1.477 177.748 176.600 -0.548 0.000 0.987 430 E CA 0.937 57.164 56.400 -0.288 0.000 0.926 430 E CB 0.296 29.838 29.700 -0.263 0.000 0.934 430 E HN 0.540 nan 8.360 nan 0.000 0.452 431 G N 2.748 111.354 108.800 -0.324 0.000 2.186 431 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G C 0.955 175.759 174.900 -0.161 0.000 0.982 431 G CA 0.730 45.704 45.100 -0.210 0.000 0.670 431 G HN 1.219 nan 8.290 nan 0.000 0.533 432 G N -2.361 106.342 108.800 -0.163 0.000 2.153 432 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G C 1.348 176.163 174.900 -0.141 0.000 0.994 432 G CA 1.191 46.222 45.100 -0.114 0.000 0.698 432 G HN 1.466 nan 8.290 nan 0.000 0.521 433 V N -1.102 118.699 119.914 -0.188 0.000 2.255 433 V HA 0.088 4.208 4.120 -0.000 0.000 0.247 433 V C 1.489 177.434 176.094 -0.248 0.000 1.051 433 V CA 1.982 64.168 62.300 -0.191 0.000 1.018 433 V CB -0.402 31.331 31.823 -0.149 0.000 0.641 433 V HN 0.357 nan 8.190 nan 0.000 0.445 434 F N -0.302 119.486 119.950 -0.270 0.000 2.507 434 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 434 F C 0.530 176.216 175.800 -0.190 0.000 1.068 434 F CA -0.625 57.217 58.000 -0.263 0.000 0.965 434 F CB 1.754 40.556 39.000 -0.330 0.000 1.192 434 F HN -0.038 nan 8.300 nan 0.000 0.476 435 T N -1.668 112.895 114.554 0.016 0.000 2.918 435 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 435 T C 0.615 175.332 174.700 0.028 0.000 1.026 435 T CA -0.954 61.145 62.100 -0.002 0.000 1.031 435 T CB 1.362 70.202 68.868 -0.048 0.000 1.046 435 T HN 0.443 nan 8.240 nan 0.000 0.479 436 N N 1.157 119.880 118.700 0.038 0.000 2.205 436 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 436 N C 1.392 176.912 175.510 0.016 0.000 1.015 436 N CA 1.549 54.623 53.050 0.039 0.000 0.862 436 N CB -0.471 38.075 38.487 0.100 0.000 0.986 436 N HN 0.901 nan 8.380 nan 0.000 0.429 437 D N 0.778 121.192 120.400 0.022 0.000 2.092 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 437 D C 1.994 178.320 176.300 0.044 0.000 0.994 437 D CA 0.699 54.717 54.000 0.029 0.000 0.828 437 D CB -0.198 40.609 40.800 0.012 0.000 0.963 437 D HN 0.074 nan 8.370 nan 0.000 0.450 438 L N 0.354 121.592 121.223 0.025 0.000 2.042 438 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 438 L C 2.231 179.201 176.870 0.168 0.000 1.076 438 L CA 1.580 56.456 54.840 0.061 0.000 0.749 438 L CB -0.614 41.435 42.059 -0.016 0.000 0.893 438 L HN 0.271 nan 8.230 nan 0.000 0.432 439 I N -0.559 120.086 120.570 0.126 0.000 2.226 439 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 439 I C 2.351 178.529 176.117 0.101 0.000 1.100 439 I CA 1.489 62.857 61.300 0.113 0.000 1.374 439 I CB -0.334 37.577 38.000 -0.149 0.000 1.057 439 I HN 0.364 nan 8.210 nan 0.000 0.413 440 E N 0.074 120.305 120.200 0.053 0.000 2.106 440 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 440 E C 2.116 178.797 176.600 0.135 0.000 0.984 440 E CA 1.609 58.050 56.400 0.069 0.000 0.806 440 E CB -0.048 29.684 29.700 0.053 0.000 0.750 440 E HN 0.433 nan 8.360 nan 0.000 0.458 441 T N 0.641 115.300 114.554 0.175 0.000 2.777 441 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 441 T C 1.241 176.121 174.700 0.299 0.000 1.040 441 T CA 0.829 63.060 62.100 0.219 0.000 1.141 441 T CB -0.294 68.703 68.868 0.215 0.000 0.868 441 T HN 0.414 nan 8.240 nan 0.000 0.444 442 W N 1.705 123.068 121.300 0.106 0.000 2.355 442 W HA -0.105 4.555 4.660 -0.000 0.000 0.309 442 W C 1.833 178.398 176.519 0.077 0.000 1.206 442 W CA 0.944 58.341 57.345 0.086 0.000 1.284 442 W CB -0.464 29.036 29.460 0.067 0.000 1.145 442 W HN 0.230 nan 8.180 nan 0.000 0.502 443 I N 0.660 121.364 120.570 0.224 0.000 2.226 443 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 443 I C 2.585 178.726 176.117 0.039 0.000 1.100 443 I CA 1.668 63.018 61.300 0.084 0.000 1.374 443 I CB -0.754 37.296 38.000 0.084 0.000 1.057 443 I HN -0.167 nan 8.210 nan 0.000 0.413 444 S N 0.453 116.202 115.700 0.082 0.000 2.368 444 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 444 S C 1.867 176.488 174.600 0.034 0.000 1.029 444 S CA 1.182 59.416 58.200 0.057 0.000 0.988 444 S CB -0.435 62.815 63.200 0.083 0.000 0.838 444 S HN 0.383 nan 8.310 nan 0.000 0.462 445 F N 2.817 122.723 119.950 -0.073 0.000 2.069 445 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 445 F C 2.186 177.868 175.800 -0.196 0.000 1.113 445 F CA 1.472 59.398 58.000 -0.123 0.000 1.214 445 F CB -0.088 38.822 39.000 -0.150 0.000 0.978 445 F HN -0.015 nan 8.300 nan 0.000 0.474 446 K N 0.425 120.804 120.400 -0.035 0.000 2.057 446 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 446 K C 2.173 178.694 176.600 -0.131 0.000 1.049 446 K CA 1.466 57.671 56.287 -0.137 0.000 0.931 446 K CB -0.592 31.764 32.500 -0.240 0.000 0.714 446 K HN 0.360 nan 8.250 nan 0.000 0.440 447 R N 0.883 121.324 120.500 -0.100 0.000 2.075 447 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 447 R C 2.274 178.513 176.300 -0.102 0.000 1.126 447 R CA 1.390 57.442 56.100 -0.081 0.000 0.963 447 R CB -0.082 30.189 30.300 -0.048 0.000 0.858 447 R HN 0.345 nan 8.270 nan 0.000 0.435 448 E N -0.108 120.014 120.200 -0.131 0.000 2.122 448 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 448 E C 1.358 177.832 176.600 -0.209 0.000 0.977 448 E CA 0.629 56.941 56.400 -0.147 0.000 0.820 448 E CB 0.165 29.784 29.700 -0.134 0.000 0.770 448 E HN 0.279 nan 8.360 nan 0.000 0.462 449 N N 0.420 118.917 118.700 -0.337 0.000 2.356 449 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 449 N C 0.483 175.835 175.510 -0.262 0.000 1.075 449 N CA 0.562 53.375 53.050 -0.395 0.000 0.889 449 N CB 0.611 38.611 38.487 -0.812 0.000 0.999 449 N HN 0.198 nan 8.380 nan 0.000 0.464 450 E N 0.060 120.142 120.200 -0.198 0.000 2.676 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.222 450 E C 0.432 176.981 176.600 -0.085 0.000 0.968 450 E CA -0.192 56.136 56.400 -0.121 0.000 1.090 450 E CB 0.889 30.534 29.700 -0.092 0.000 1.066 450 E HN 0.071 nan 8.360 nan 0.000 0.496 451 E N 1.067 121.231 120.200 -0.060 0.000 2.994 451 E HA -0.295 4.055 4.350 -0.000 0.000 0.250 451 E C -1.179 175.396 176.600 -0.043 0.000 1.050 451 E CA 2.499 58.870 56.400 -0.048 0.000 1.712 451 E CB -1.258 28.410 29.700 -0.053 0.000 1.582 451 E HN 0.250 nan 8.360 nan 0.000 0.380 452 P HA -0.119 nan 4.420 nan 0.000 0.216 452 P C 1.798 179.078 177.300 -0.033 0.000 1.153 452 P CA 1.864 64.934 63.100 -0.049 0.000 0.858 452 P CB -0.014 31.643 31.700 -0.072 0.000 0.789 453 V N -0.408 119.486 119.914 -0.034 0.000 2.379 453 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 453 V C 2.274 178.374 176.094 0.010 0.000 1.044 453 V CA 2.067 64.358 62.300 -0.016 0.000 1.036 453 V CB -1.366 30.446 31.823 -0.018 0.000 0.664 453 V HN 0.131 nan 8.190 nan 0.000 0.453 454 N N 0.788 119.489 118.700 0.002 0.000 2.223 454 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 454 N C 1.641 177.162 175.510 0.018 0.000 1.016 454 N CA 1.789 54.846 53.050 0.011 0.000 0.863 454 N CB -0.276 38.208 38.487 -0.006 0.000 0.983 454 N HN 0.688 nan 8.380 nan 0.000 0.429 455 I N -2.978 117.598 120.570 0.011 0.000 3.251 455 I HA 0.126 4.296 4.170 -0.000 0.000 0.277 455 I C -0.085 176.054 176.117 0.037 0.000 1.268 455 I CA 0.240 61.550 61.300 0.017 0.000 1.449 455 I CB -0.041 37.962 38.000 0.005 0.000 1.083 455 I HN -0.094 nan 8.210 nan 0.000 0.464 456 R N 2.724 123.251 120.500 0.045 0.000 2.221 456 R HA 0.424 4.764 4.340 -0.000 0.000 0.327 456 R C -2.290 174.081 176.300 0.118 0.000 1.033 456 R CA -1.772 54.370 56.100 0.070 0.000 0.887 456 R CB 0.391 30.718 30.300 0.045 0.000 1.057 456 R HN 0.062 nan 8.270 nan 0.000 0.455 457 P HA -0.087 nan 4.420 nan 0.000 0.265 457 P C -0.815 176.673 177.300 0.314 0.000 1.193 457 P CA 0.196 63.448 63.100 0.253 0.000 0.765 457 P CB 0.412 32.326 31.700 0.356 0.000 0.823 458 H N 4.282 123.486 119.070 0.223 0.000 2.525 458 H HA 0.174 4.730 4.556 -0.000 0.000 0.339 458 H C -1.450 174.073 175.328 0.325 0.000 1.109 458 H CA -1.716 54.460 56.048 0.213 0.000 1.352 458 H CB 0.963 30.823 29.762 0.163 0.000 1.461 458 H HN 0.326 nan 8.280 nan 0.000 0.533 459 P HA -0.222 nan 4.420 nan 0.000 0.216 459 P C 0.728 178.325 177.300 0.494 0.000 1.150 459 P CA 1.244 64.534 63.100 0.318 0.000 0.843 459 P CB -0.044 31.713 31.700 0.096 0.000 0.787 460 Y N 0.653 121.266 120.300 0.522 0.000 2.497 460 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 460 Y C 1.932 177.889 175.900 0.096 0.000 1.137 460 Y CA 1.224 59.460 58.100 0.227 0.000 1.285 460 Y CB -0.536 37.959 38.460 0.058 0.000 0.991 460 Y HN 0.068 nan 8.280 nan 0.000 0.556 461 E N -1.286 119.047 120.200 0.221 0.000 2.268 461 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 461 E C 1.600 178.131 176.600 -0.116 0.000 0.995 461 E CA 0.931 57.360 56.400 0.048 0.000 0.836 461 E CB -0.250 29.558 29.700 0.181 0.000 0.763 461 E HN 0.475 nan 8.360 nan 0.000 0.491 462 F N 0.523 120.495 119.950 0.036 0.000 2.234 462 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 462 F C 2.378 178.143 175.800 -0.059 0.000 1.089 462 F CA 0.716 58.753 58.000 0.061 0.000 1.343 462 F CB -0.153 38.889 39.000 0.071 0.000 1.040 462 F HN 0.006 nan 8.300 nan 0.000 0.498 463 A N -0.178 122.600 122.820 -0.070 0.000 1.898 463 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 463 A C 2.034 179.400 177.584 -0.363 0.000 1.181 463 A CA 1.391 53.275 52.037 -0.255 0.000 0.620 463 A CB -0.839 17.849 19.000 -0.520 0.000 0.819 463 A HN 0.258 nan 8.150 nan 0.000 0.442 464 L N -2.233 118.631 121.223 -0.598 0.000 2.072 464 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 464 L C 1.578 178.047 176.870 -0.669 0.000 1.079 464 L CA 1.770 56.133 54.840 -0.796 0.000 0.752 464 L CB -0.693 40.569 42.059 -1.329 0.000 0.906 464 L HN 0.555 nan 8.230 nan 0.000 0.436 465 Y N -4.562 115.676 120.300 -0.103 0.000 2.527 465 Y HA 0.106 4.656 4.550 0.000 0.000 0.247 465 Y C 1.752 177.604 175.900 -0.080 0.000 1.138 465 Y CA -1.094 56.944 58.100 -0.103 0.000 1.228 465 Y CB -0.928 37.439 38.460 -0.155 0.000 1.252 465 Y HN 0.043 nan 8.280 nan 0.000 0.531 466 Y N 1.788 122.077 120.300 -0.019 0.000 2.256 466 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 466 Y C 1.127 177.041 175.900 0.023 0.000 1.155 466 Y CA 1.931 60.038 58.100 0.011 0.000 1.203 466 Y CB 0.058 38.570 38.460 0.087 0.000 0.980 466 Y HN 0.035 nan 8.280 nan 0.000 0.530 467 D N 0.007 120.494 120.400 0.145 0.000 2.340 467 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 467 D C 1.020 177.331 176.300 0.019 0.000 1.039 467 D CA 0.716 54.766 54.000 0.083 0.000 0.866 467 D CB -0.715 40.145 40.800 0.101 0.000 0.913 467 D HN 0.262 nan 8.370 nan 0.000 0.523 501 S N 1.237 116.932 115.700 -0.009 0.000 2.589 501 S HA 0.424 4.894 4.470 -0.000 0.000 0.265 501 S C -0.741 173.854 174.600 -0.008 0.000 1.342 501 S CA -0.211 57.983 58.200 -0.010 0.000 1.005 501 S CB 1.977 65.169 63.200 -0.012 0.000 0.909 501 S HN 0.054 nan 8.310 nan 0.000 0.555 502 P HA 0.076 nan 4.420 nan 0.000 0.230 502 P C 1.564 178.862 177.300 -0.003 0.000 1.158 502 P CA 1.319 64.416 63.100 -0.004 0.000 0.769 502 P CB -0.844 30.856 31.700 -0.001 0.000 0.807 503 G N 1.363 110.087 108.800 -0.127 0.000 3.417 503 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G C 1.420 176.305 174.900 -0.025 0.000 1.797 503 G CA 1.602 46.664 45.100 -0.062 0.000 1.928 503 G HN 0.399 nan 8.290 nan 0.000 0.804 504 N N 0.949 119.461 118.700 -0.314 0.000 1.955 504 N HA -0.218 4.522 4.740 -0.000 0.000 0.154 504 N C 0.923 176.113 175.510 -0.532 0.000 0.736 504 N CA 2.509 55.355 53.050 -0.339 0.000 0.847 504 N CB -0.267 38.118 38.487 -0.169 0.000 0.914 504 N HN 0.909 nan 8.380 nan 0.000 1.115 602 E N 0.692 120.914 120.200 0.036 0.000 2.536 602 E HA 0.419 4.769 4.350 -0.000 0.000 0.220 602 E C 0.551 177.138 176.600 -0.021 0.000 0.876 602 E CA -0.163 56.241 56.400 0.006 0.000 1.190 602 E CB 0.447 30.148 29.700 0.001 0.000 1.191 602 E HN 0.209 nan 8.360 nan 0.000 0.557 603 K N 0.000 120.377 120.400 -0.038 0.000 2.780 603 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 603 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 603 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543