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_G 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 -0.087 nan 4.420 nan 0.000 0.218 2 P C 1.027 177.841 177.300 -0.810 0.000 1.148 2 P CA 1.094 63.535 63.100 -1.098 0.000 0.822 2 P CB 0.159 31.032 31.700 -1.377 0.000 0.784 3 D N -0.875 119.337 120.400 -0.314 0.000 2.178 3 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 3 D C 1.384 177.652 176.300 -0.054 0.000 0.974 3 D CA 1.017 54.997 54.000 -0.033 0.000 0.841 3 D CB -0.472 40.328 40.800 0.001 0.000 0.953 3 D HN 0.202 nan 8.370 nan 0.000 0.478 4 D N 0.414 120.742 120.400 -0.120 0.000 2.117 4 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 4 D C 2.341 178.599 176.300 -0.070 0.000 0.987 4 D CA 0.419 54.375 54.000 -0.074 0.000 0.829 4 D CB -0.089 40.663 40.800 -0.081 0.000 0.961 4 D HN 0.091 nan 8.370 nan 0.000 0.460 5 V N 0.634 120.453 119.914 -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 1.287 63.529 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 0.433 120.441 119.950 0.097 0.000 2.171 6 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 6 F C 2.510 178.347 175.800 0.061 0.000 1.090 6 F CA 1.784 59.839 58.000 0.091 0.000 1.293 6 F CB -0.215 38.776 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 2.149 178.799 176.600 0.083 0.000 1.050 7 K CA 0.872 57.223 56.287 0.107 0.000 0.935 7 K CB -0.260 32.275 32.500 0.058 0.000 0.715 7 K HN 0.296 nan 8.250 nan 0.000 0.439 8 L N 0.730 121.994 121.223 0.068 0.000 2.012 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 8 L C 2.446 179.356 176.870 0.066 0.000 1.073 8 L CA 1.712 56.580 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 0.356 nan 8.230 nan 0.000 0.431 9 A N -0.235 122.658 122.820 0.122 0.000 1.902 9 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 9 A C 2.364 180.013 177.584 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 -0.180 4.140 4.320 -0.000 0.000 0.207 10 K C 1.435 178.062 176.600 0.045 0.000 1.049 10 K CA 1.624 57.957 56.287 0.076 0.000 0.933 10 K CB -0.213 32.330 32.500 0.073 0.000 0.714 10 K HN 0.365 nan 8.250 nan 0.000 0.438 11 D N 0.923 121.348 120.400 0.042 0.000 2.117 11 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 11 D C 1.565 177.875 176.300 0.016 0.000 0.987 11 D CA 1.050 55.064 54.000 0.024 0.000 0.829 11 D CB -0.047 40.765 40.800 0.020 0.000 0.961 11 D HN 0.258 nan 8.370 nan 0.000 0.460 12 E N 0.422 120.633 120.200 0.018 0.000 2.502 12 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 12 E C 0.141 176.743 176.600 0.003 0.000 1.062 12 E CA 0.054 56.458 56.400 0.007 0.000 0.867 12 E CB 0.128 29.830 29.700 0.004 0.000 0.888 12 E HN 0.347 nan 8.360 nan 0.000 0.510 13 K N 0.164 120.569 120.400 0.008 0.000 3.096 13 K HA -0.144 4.176 4.320 -0.000 0.000 0.266 13 K C -0.360 176.229 176.600 -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 1.710 121.620 119.914 -0.006 0.000 2.599 14 V HA -0.095 4.025 4.120 -0.000 0.000 0.300 14 V C 1.803 177.853 176.094 -0.073 0.000 1.034 14 V CA 1.145 63.431 62.300 -0.024 0.000 1.115 14 V CB 1.020 32.848 31.823 0.008 0.000 0.934 14 V HN 0.512 nan 8.190 nan 0.000 0.485 15 E N 3.784 123.880 120.200 -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 56.200 56.400 -0.389 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 0.063 120.370 120.300 0.011 0.000 2.553 16 Y HA 0.524 5.074 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 56.623 58.100 -0.007 0.000 1.032 16 Y CB 2.596 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 1.631 121.598 119.914 0.087 0.000 2.444 17 V HA 0.214 4.334 4.120 -0.000 0.000 0.294 17 V C -1.174 174.845 176.094 -0.124 0.000 1.022 17 V CA -0.724 61.504 62.300 -0.120 0.000 0.850 17 V CB 1.672 33.288 31.823 -0.345 0.000 0.992 17 V HN 0.681 nan 8.190 nan 0.000 0.426 18 D N 3.476 123.793 120.400 -0.138 0.000 2.317 18 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 18 D C -0.387 175.759 176.300 -0.257 0.000 1.112 18 D CA -0.037 53.865 54.000 -0.163 0.000 0.840 18 D CB 1.590 42.343 40.800 -0.078 0.000 1.078 18 D HN 0.278 nan 8.370 nan 0.000 0.486 19 V N 5.822 125.419 119.914 -0.528 0.000 2.389 19 V HA 0.315 4.435 4.120 -0.000 0.000 0.264 19 V C 0.600 176.364 176.094 -0.550 0.000 1.049 19 V CA -0.243 61.571 62.300 -0.810 0.000 0.932 19 V CB 0.275 31.063 31.823 -1.725 0.000 1.011 19 V HN 0.415 nan 8.190 nan 0.000 0.475 20 R N 5.107 125.493 120.500 -0.190 0.000 2.589 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.293 20 R C -0.994 175.363 176.300 0.095 0.000 0.963 20 R CA -0.484 55.537 56.100 -0.132 0.000 0.905 20 R CB 2.157 32.355 30.300 -0.171 0.000 1.144 20 R HN 0.690 nan 8.270 nan 0.000 0.459 21 F N -1.738 118.174 119.950 -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 0.764 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 3.372 122.745 119.300 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 -0.308 58.743 59.018 0.054 0.000 2.028 22 C CB -0.309 27.450 27.740 0.031 0.000 2.440 22 C HN 0.960 nan 8.230 nan 0.000 0.547 23 D N 3.923 124.311 120.400 -0.022 0.000 2.451 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.259 23 D C 1.216 177.570 176.300 0.089 0.000 1.201 23 D CA -0.611 53.317 54.000 -0.121 0.000 1.028 23 D CB 0.343 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 -0.029 121.255 121.223 0.101 0.000 1.955 24 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 24 L C -0.535 176.424 176.870 0.148 0.000 1.072 24 L CA 1.920 56.851 54.840 0.151 0.000 0.755 24 L CB -1.503 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 -0.115 nan 4.420 nan 0.000 0.219 25 P C 0.753 178.130 177.300 0.129 0.000 1.146 25 P CA 2.173 65.236 63.100 -0.062 0.000 0.808 25 P CB 0.103 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 -0.169 174.752 174.900 0.034 0.000 1.008 26 G CA -0.493 44.665 45.100 0.096 0.000 0.739 26 G HN 0.220 nan 8.290 nan 0.000 0.502 27 I N 2.874 123.442 120.570 -0.003 0.000 2.353 27 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 27 I C 0.732 176.791 176.117 -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 5.733 125.258 119.600 -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 0.092 55.265 55.300 -0.211 0.000 1.114 28 M CB 0.417 32.891 32.600 -0.210 0.000 1.641 28 M HN 0.469 nan 8.290 nan 0.000 0.453 29 Q N 2.503 121.985 119.800 -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 -0.464 54.971 55.803 -0.612 0.000 0.885 29 Q CB 2.415 30.541 28.738 -1.020 0.000 1.311 29 Q HN 0.823 nan 8.270 nan 0.000 0.461 30 H N -1.456 117.317 119.070 -0.496 0.000 2.967 30 H HA 0.640 5.196 4.556 -0.000 0.000 0.318 30 H C -1.593 173.662 175.328 -0.122 0.000 1.375 30 H CA -1.073 54.755 56.048 -0.366 0.000 1.132 30 H CB 0.517 30.076 29.762 -0.338 0.000 1.848 30 H HN 0.548 nan 8.280 nan 0.000 0.524 31 F N -1.035 118.653 119.950 -0.436 0.000 2.668 31 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 31 F C -1.553 174.032 175.800 -0.360 0.000 1.117 31 F CA -0.807 56.888 58.000 -0.509 0.000 0.951 31 F CB 1.697 40.347 39.000 -0.583 0.000 1.323 31 F HN 0.593 nan 8.300 nan 0.000 0.451 32 T N 3.565 118.073 114.554 -0.077 0.000 2.856 32 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 32 T C -0.453 174.259 174.700 0.020 0.000 1.008 32 T CA -0.549 61.490 62.100 -0.102 0.000 0.997 32 T CB 1.641 70.407 68.868 -0.169 0.000 0.992 32 T HN 0.827 nan 8.240 nan 0.000 0.454 33 I N -0.021 120.573 120.570 0.040 0.000 2.785 33 I HA 0.732 4.902 4.170 -0.000 0.000 0.302 33 I C -2.867 173.377 176.117 0.211 0.000 1.069 33 I CA -3.312 58.063 61.300 0.124 0.000 1.045 33 I CB 2.504 40.594 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 0.428 177.852 177.300 0.208 0.000 1.218 34 P CA -0.124 63.159 63.100 0.306 0.000 0.780 34 P CB 1.408 33.242 31.700 0.224 0.000 0.901 35 A N 3.015 125.917 122.820 0.137 0.000 1.978 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 35 A C 2.227 179.930 177.584 0.200 0.000 1.170 35 A CA 2.224 54.355 52.037 0.158 0.000 0.636 35 A CB -1.707 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 1.700 176.373 174.600 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 62.775 63.200 0.066 0.000 0.789 36 S HN 0.951 nan 8.310 nan 0.000 0.490 37 A N -0.054 122.867 122.820 0.168 0.000 2.275 37 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 37 A C 0.357 178.097 177.584 0.260 0.000 1.201 37 A CA -0.354 51.786 52.037 0.173 0.000 0.843 37 A CB -0.429 18.669 19.000 0.163 0.000 0.873 37 A HN 0.502 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 -0.336 175.614 175.800 0.249 0.000 1.122 38 F CA -1.774 56.358 58.000 0.220 0.000 1.151 38 F CB 0.131 39.279 39.000 0.246 0.000 1.282 38 F HN 0.372 nan 8.300 nan 0.000 0.513 39 D N 2.509 122.828 120.400 -0.135 0.000 2.837 39 D HA 0.316 4.956 4.640 -0.000 0.000 0.294 39 D C 0.544 176.803 176.300 -0.068 0.000 1.158 39 D CA -0.715 53.112 54.000 -0.289 0.000 1.073 39 D CB 0.748 41.433 40.800 -0.193 0.000 1.419 39 D HN 0.112 nan 8.370 nan 0.000 0.584 40 K N -0.317 120.006 120.400 -0.129 0.000 2.152 40 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 40 K C 1.900 178.598 176.600 0.164 0.000 1.048 40 K CA 1.744 58.101 56.287 0.116 0.000 0.933 40 K CB -0.328 32.159 32.500 -0.021 0.000 0.721 40 K HN 0.448 nan 8.250 nan 0.000 0.447 41 S N 0.157 115.904 115.700 0.079 0.000 2.442 41 S HA -0.093 4.377 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 0.990 59.238 58.200 0.080 0.000 0.965 41 S CB -0.447 62.781 63.200 0.046 0.000 0.773 41 S HN 0.031 nan 8.310 nan 0.000 0.504 42 V N 0.415 120.411 119.914 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 1.601 63.974 62.300 0.122 0.000 1.049 42 V CB -0.947 30.967 31.823 0.151 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 F N 0.253 120.238 119.950 0.058 0.000 2.293 43 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 43 F C 2.235 178.043 175.800 0.013 0.000 1.089 43 F CA 1.248 59.262 58.000 0.023 0.000 1.377 43 F CB -0.227 38.770 39.000 -0.005 0.000 1.051 43 F HN 0.196 nan 8.300 nan 0.000 0.511 44 D N -0.149 120.368 120.400 0.196 0.000 2.144 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.207 44 D C 1.535 177.863 176.300 0.047 0.000 0.970 44 D CA 1.364 55.424 54.000 0.099 0.000 0.853 44 D CB -0.329 40.518 40.800 0.078 0.000 1.007 44 D HN 0.237 nan 8.370 nan 0.000 0.469 45 D N -0.202 120.227 120.400 0.049 0.000 2.338 45 D HA 0.218 4.858 4.640 -0.000 0.000 0.208 45 D C 1.423 177.736 176.300 0.020 0.000 0.997 45 D CA 0.850 54.865 54.000 0.024 0.000 0.880 45 D CB 0.980 41.798 40.800 0.029 0.000 0.980 45 D HN 0.249 nan 8.370 nan 0.000 0.509 46 G N 0.527 109.360 108.800 0.054 0.000 2.728 46 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.294 46 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.294 46 G C -0.971 173.994 174.900 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 0.171 121.473 121.223 0.132 0.000 2.346 47 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 47 L C 0.834 177.753 176.870 0.081 0.000 1.006 47 L CA -0.641 54.267 54.840 0.113 0.000 0.817 47 L CB 1.989 44.128 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 0.784 19.774 19.000 -0.017 0.000 1.094 48 A HN 0.640 nan 8.150 nan 0.000 0.492 49 F N 0.158 119.996 119.950 -0.188 0.000 2.741 49 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 49 F C -1.386 174.295 175.800 -0.198 0.000 1.149 49 F CA -0.955 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 1.441 121.312 120.400 -0.883 0.000 2.210 50 D HA 0.455 5.095 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 -0.586 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 -0.334 44.710 45.100 -0.093 0.000 1.211 51 G HN 0.366 nan 8.290 nan 0.000 0.421 52 S N 1.115 116.765 115.700 -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 1.429 64.560 63.200 -0.115 0.000 1.076 52 S HN 1.054 nan 8.310 nan 0.000 0.534 53 S N 0.000 115.702 115.700 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 58.676 58.200 0.019 0.000 2.778 53 S CB -0.853 62.364 63.200 0.028 0.000 0.331 53 S HN 0.724 nan 8.310 nan 0.000 1.765 54 I N 0.399 121.000 120.570 0.051 0.000 4.866 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.325 54 I C 0.609 176.797 176.117 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 38.261 38.000 0.042 0.000 1.395 54 I HN 0.518 nan 8.210 nan 0.000 0.479 55 R N -0.575 120.024 120.500 0.166 0.000 2.393 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 55 R C 0.763 177.247 176.300 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 0.310 0.000 1.124 55 R HN 0.325 nan 8.270 nan 0.000 0.450 56 G N 3.530 112.531 108.800 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 -0.266 174.945 174.900 0.519 0.000 1.444 56 G CA -0.305 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 2.061 122.155 119.950 0.240 0.000 2.239 57 F HA 0.540 5.067 4.527 -0.000 0.000 0.288 57 F C 1.534 177.446 175.800 0.187 0.000 1.225 57 F CA -0.266 57.918 58.000 0.307 0.000 1.162 57 F CB -0.118 39.013 39.000 0.218 0.000 1.484 57 F HN 0.206 nan 8.300 nan 0.000 0.512 58 Q N 0.791 120.661 119.800 0.117 0.000 2.283 58 Q HA 0.095 4.435 4.340 -0.000 0.000 0.269 58 Q C 0.429 176.392 176.000 -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 0.776 175.154 174.600 -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 0.607 120.950 120.570 -0.377 0.000 3.595 60 I HA 0.441 4.611 4.170 -0.000 0.000 0.336 60 I C 0.575 176.622 176.117 -0.118 0.000 1.402 60 I CA -0.057 61.126 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 0.722 nan 8.210 nan 0.000 0.456 61 H N -0.446 118.633 119.070 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 30.248 29.762 0.021 0.000 1.558 61 H HN 0.446 nan 8.280 nan 0.000 0.751 62 E N 1.493 121.787 120.200 0.156 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 57.231 56.400 0.127 0.000 1.259 62 E CB 0.836 30.651 29.700 0.192 0.000 1.167 62 E HN 0.355 nan 8.360 nan 0.000 0.569 63 S N 0.365 116.031 115.700 -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 1.912 60.053 58.200 -0.098 0.000 2.788 63 S CB -1.270 61.887 63.200 -0.072 0.000 2.015 63 S HN 0.260 nan 8.310 nan 0.000 0.525 64 D N 3.717 124.045 120.400 -0.119 0.000 2.455 64 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 64 D C 0.282 176.453 176.300 -0.215 0.000 1.138 64 D CA 0.691 54.589 54.000 -0.171 0.000 0.877 64 D CB 0.584 41.289 40.800 -0.159 0.000 1.187 64 D HN 0.712 nan 8.370 nan 0.000 0.451 65 M N 0.223 119.704 119.600 -0.197 0.000 2.644 65 M HA 0.609 5.089 4.480 -0.000 0.000 0.304 65 M C -1.555 174.677 176.300 -0.114 0.000 1.215 65 M CA -1.239 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 2.493 123.675 121.223 -0.069 0.000 2.341 66 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 66 L C -1.866 175.060 176.870 0.093 0.000 1.005 66 L CA -0.581 54.257 54.840 -0.003 0.000 0.818 66 L CB 1.872 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 5.921 127.216 121.223 0.120 0.000 2.287 67 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 67 L C -0.771 176.350 176.870 0.418 0.000 1.022 67 L CA -0.404 54.584 54.840 0.246 0.000 0.814 67 L CB 1.374 43.461 42.059 0.046 0.000 1.217 67 L HN 0.436 nan 8.230 nan 0.000 0.420 68 L N 6.359 127.844 121.223 0.437 0.000 2.313 68 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 68 L C -2.073 174.821 176.870 0.039 0.000 1.013 68 L CA -1.601 53.373 54.840 0.223 0.000 0.816 68 L CB 1.942 44.034 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 -0.873 176.191 177.300 -0.394 0.000 1.231 69 P CA -0.336 62.068 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 3.177 123.359 120.400 -0.362 0.000 2.460 70 D HA 0.169 4.809 4.640 -0.000 0.000 0.232 70 D C -1.398 174.877 176.300 -0.042 0.000 1.079 70 D CA -2.616 51.370 54.000 -0.024 0.000 0.864 70 D CB 1.022 41.776 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 0.122 0.000 0.778 72 E N -0.332 119.820 120.200 -0.081 0.000 2.347 72 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 72 E C 1.689 178.134 176.600 -0.259 0.000 1.008 72 E CA 1.387 57.648 56.400 -0.231 0.000 0.852 72 E CB -0.417 28.989 29.700 -0.490 0.000 0.783 72 E HN 0.400 nan 8.360 nan 0.000 0.505 73 T N -2.343 112.101 114.554 -0.184 0.000 3.107 73 T HA 0.336 4.686 4.350 -0.000 0.000 0.249 73 T C 0.813 175.431 174.700 -0.138 0.000 1.096 73 T CA 0.142 62.145 62.100 -0.161 0.000 1.012 73 T CB 0.205 68.996 68.868 -0.129 0.000 0.977 73 T HN 0.044 nan 8.240 nan 0.000 0.527 74 A N 2.542 125.288 122.820 -0.122 0.000 2.491 74 A HA 0.577 4.897 4.320 -0.000 0.000 0.261 74 A C 0.232 177.759 177.584 -0.096 0.000 1.101 74 A CA -0.355 51.622 52.037 -0.100 0.000 0.772 74 A CB 0.068 19.032 19.000 -0.061 0.000 1.043 74 A HN 0.396 nan 8.150 nan 0.000 0.501 75 R N 2.249 122.695 120.500 -0.090 0.000 2.698 75 R HA 0.375 4.715 4.340 -0.000 0.000 0.275 75 R C -1.081 175.184 176.300 -0.059 0.000 1.001 75 R CA -0.911 55.147 56.100 -0.071 0.000 0.896 75 R CB 1.234 31.497 30.300 -0.061 0.000 1.218 75 R HN 0.601 nan 8.270 nan 0.000 0.462 76 I N 1.950 122.492 120.570 -0.047 0.000 2.416 76 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 76 I C 0.746 176.836 176.117 -0.045 0.000 1.051 76 I CA -0.148 61.127 61.300 -0.043 0.000 1.375 76 I CB 0.505 38.481 38.000 -0.041 0.000 1.407 76 I HN 0.378 nan 8.210 nan 0.000 0.516 77 D N 9.556 129.941 120.400 -0.025 0.000 2.343 77 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 77 D C -1.559 174.668 176.300 -0.123 0.000 1.187 77 D CA -1.230 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 0.032 nan 4.420 nan 0.000 0.249 78 P C 0.670 177.620 177.300 -0.585 0.000 1.229 78 P CA 0.245 63.023 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 -0.434 119.542 119.950 0.044 0.000 2.553 79 F HA 0.296 4.823 4.527 -0.000 0.000 0.282 79 F C 1.539 177.370 175.800 0.051 0.000 1.089 79 F CA -0.437 57.579 58.000 0.027 0.000 1.411 79 F CB -0.743 38.243 39.000 -0.024 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 1.290 177.662 176.300 0.121 0.000 1.023 80 R CA 0.379 56.579 56.100 0.166 0.000 1.037 80 R CB 0.858 31.253 30.300 0.159 0.000 0.951 80 R HN 0.272 nan 8.270 nan 0.000 0.418 81 A N 4.289 127.181 122.820 0.119 0.000 1.883 81 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 81 A C 0.927 178.567 177.584 0.094 0.000 1.186 81 A CA 1.640 53.735 52.037 0.096 0.000 0.624 81 A CB -0.270 18.785 19.000 0.093 0.000 0.822 81 A HN 0.756 nan 8.150 nan 0.000 0.444 82 A N -0.041 122.860 122.820 0.135 0.000 2.409 82 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 82 A C 0.279 177.931 177.584 0.115 0.000 1.127 82 A CA -0.407 51.718 52.037 0.148 0.000 0.795 82 A CB -0.066 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 2.358 122.779 120.400 0.035 0.000 2.405 83 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 83 K C -0.305 176.312 176.600 0.028 0.000 1.099 83 K CA 1.065 57.361 56.287 0.015 0.000 1.120 83 K CB -0.390 32.100 32.500 -0.016 0.000 0.877 83 K HN 0.642 nan 8.250 nan 0.000 0.472 84 T N 4.727 119.312 114.554 0.051 0.000 2.876 84 T HA 0.449 4.799 4.350 -0.000 0.000 0.289 84 T C -1.285 173.416 174.700 0.002 0.000 1.014 84 T CA -0.758 61.378 62.100 0.061 0.000 0.986 84 T CB 1.114 70.048 68.868 0.111 0.000 1.021 84 T HN 0.429 nan 8.240 nan 0.000 0.458 85 L N 3.528 124.729 121.223 -0.036 0.000 2.305 85 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 85 L C -0.553 176.242 176.870 -0.124 0.000 1.013 85 L CA -0.252 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 6.182 124.814 118.700 -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 0.283 4.453 4.170 -0.000 0.000 0.292 87 I C -0.987 175.150 176.117 0.033 0.000 1.144 87 I CA -1.053 60.196 61.300 -0.086 0.000 1.038 87 I CB 2.007 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 0.632 5.372 4.740 -0.000 0.000 0.287 88 N C -1.138 174.295 175.510 -0.128 0.000 1.121 88 N CA -0.087 52.953 53.050 -0.017 0.000 0.977 88 N CB 1.098 39.516 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 0.781 120.871 119.950 0.234 0.000 2.450 90 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 90 F C -0.255 175.665 175.800 0.200 0.000 1.093 90 F CA -1.140 56.945 58.000 0.141 0.000 1.003 90 F CB 1.497 40.573 39.000 0.127 0.000 1.151 90 F HN -0.074 nan 8.300 nan 0.000 0.474 91 V N 3.746 123.804 119.914 0.241 0.000 2.406 91 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 91 V C -0.001 176.110 176.094 0.028 0.000 1.043 91 V CA -0.438 61.942 62.300 0.132 0.000 0.915 91 V CB 0.297 32.147 31.823 0.046 0.000 0.988 91 V HN 0.707 nan 8.190 nan 0.000 0.466 92 H N 2.002 121.093 119.070 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 32.229 29.762 0.009 0.000 1.750 92 H HN 0.681 nan 8.280 nan 0.000 0.553 93 D N 1.228 121.671 120.400 0.072 0.000 2.312 93 D HA 0.110 4.749 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 1.524 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 -0.186 nan 4.420 nan 0.000 0.215 94 P C 0.785 177.862 177.300 -0.371 0.000 1.163 94 P CA 1.443 64.251 63.100 -0.488 0.000 0.894 94 P CB -0.004 31.177 31.700 -0.864 0.000 0.791 95 F N -0.291 119.664 119.950 0.008 0.000 2.014 95 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 95 F C 2.483 178.292 175.800 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 36.593 39.000 0.004 0.000 0.972 95 F HN -0.078 nan 8.300 nan 0.000 0.476 96 T N -1.899 112.801 114.554 0.242 0.000 3.085 96 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 96 T C 1.161 175.920 174.700 0.100 0.000 1.127 96 T CA 0.536 62.723 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 0.202 nan 8.240 nan 0.000 0.510 97 L N 0.065 121.341 121.223 0.088 0.000 4.232 97 L HA -0.131 4.209 4.340 -0.000 0.000 0.415 97 L C 0.161 177.164 176.870 0.223 0.000 1.168 97 L CA 0.650 55.548 54.840 0.096 0.000 0.966 97 L CB -1.130 40.944 42.059 0.025 0.000 2.052 97 L HN 0.384 nan 8.230 nan 0.000 0.887 98 E N 0.973 121.270 120.200 0.162 0.000 2.259 98 E HA 0.274 4.624 4.350 -0.000 0.000 0.281 98 E C -2.127 174.495 176.600 0.037 0.000 1.037 98 E CA -1.841 54.624 56.400 0.109 0.000 0.854 98 E CB 0.842 30.587 29.700 0.074 0.000 1.051 98 E HN 0.021 nan 8.360 nan 0.000 0.409 99 P HA -0.102 nan 4.420 nan 0.000 0.263 99 P C -0.627 176.583 177.300 -0.150 0.000 1.195 99 P CA 0.228 63.096 63.100 -0.385 0.000 0.762 99 P CB -0.081 31.407 31.700 -0.354 0.000 0.799 100 Y N 3.759 123.891 120.300 -0.280 0.000 2.632 100 Y HA -0.020 4.530 4.550 -0.000 0.000 0.329 100 Y C 1.615 177.380 175.900 -0.225 0.000 1.174 100 Y CA -0.298 57.669 58.100 -0.221 0.000 1.469 100 Y CB 0.251 38.551 38.460 -0.266 0.000 1.242 100 Y HN 0.431 nan 8.280 nan 0.000 0.540 101 S N 4.988 120.416 115.700 -0.453 0.000 2.507 101 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 101 S C 1.219 175.426 174.600 -0.654 0.000 0.988 101 S CA 0.828 58.744 58.200 -0.472 0.000 0.944 101 S CB -0.140 62.888 63.200 -0.287 0.000 0.762 101 S HN 0.812 nan 8.310 nan 0.000 0.526 102 R N 0.870 120.653 120.500 -1.196 0.000 2.432 102 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 102 R C -0.542 175.399 176.300 -0.598 0.000 0.935 102 R CA 0.076 55.675 56.100 -0.834 0.000 1.080 102 R CB -0.093 29.752 30.300 -0.759 0.000 1.155 102 R HN 0.392 nan 8.270 nan 0.000 0.531 103 D N 1.690 121.746 120.400 -0.573 0.000 2.339 103 D HA 0.119 4.758 4.640 -0.000 0.000 0.241 103 D C -1.761 174.419 176.300 -0.200 0.000 1.183 103 D CA -2.500 51.354 54.000 -0.244 0.000 0.859 103 D CB 1.783 42.508 40.800 -0.125 0.000 1.067 103 D HN -0.186 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 1.273 64.251 63.100 -0.202 0.000 0.843 104 P CB 0.208 31.868 31.700 -0.066 0.000 0.787 105 R N -1.097 119.116 120.500 -0.480 0.000 2.148 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 105 R C 1.923 178.215 176.300 -0.013 0.000 1.103 105 R CA 1.258 57.083 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 0.356 119.039 118.700 -0.029 0.000 2.216 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 106 N C 1.590 176.997 175.510 -0.172 0.000 1.017 106 N CA 0.499 53.511 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 1.508 121.916 120.570 -0.270 0.000 2.226 107 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 107 I C 2.470 178.420 176.117 -0.279 0.000 1.100 107 I CA 0.958 62.012 61.300 -0.409 0.000 1.374 107 I CB -1.562 36.036 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 2.563 180.138 177.584 -0.014 0.000 1.175 108 A CA 1.688 53.703 52.037 -0.037 0.000 0.628 108 A CB -0.638 18.423 19.000 0.102 0.000 0.814 108 A HN 0.377 nan 8.150 nan 0.000 0.444 109 R N -0.093 120.403 120.500 -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 30.033 30.300 -0.064 0.000 0.858 109 R HN 0.473 nan 8.270 nan 0.000 0.435 110 K N -0.072 120.275 120.400 -0.088 0.000 2.097 110 K HA -0.096 4.224 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 0.240 nan 8.250 nan 0.000 0.442 111 A N 1.701 124.513 122.820 -0.013 0.000 1.902 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 1.877 179.538 177.584 0.128 0.000 1.181 111 A CA 1.428 53.510 52.037 0.075 0.000 0.623 111 A CB -0.302 18.728 19.000 0.050 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 E N -0.185 120.056 120.200 0.068 0.000 2.106 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 112 E C 1.790 178.419 176.600 0.048 0.000 0.984 112 E CA 1.244 57.677 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 1.752 122.048 120.300 -0.007 0.000 2.200 114 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 114 Y C 2.216 178.128 175.900 0.019 0.000 1.137 114 Y CA 0.958 59.060 58.100 0.004 0.000 1.163 114 Y CB -0.144 38.319 38.460 0.005 0.000 0.988 114 Y HN 0.047 nan 8.280 nan 0.000 0.518 115 L N 0.244 121.443 121.223 -0.041 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 2.074 56.858 54.840 -0.093 0.000 0.748 115 L CB -0.583 41.502 42.059 0.043 0.000 0.891 115 L HN 0.419 nan 8.230 nan 0.000 0.431 116 I N -0.237 120.292 120.570 -0.068 0.000 2.226 116 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 116 I C 2.758 178.824 176.117 -0.085 0.000 1.100 116 I CA 1.475 62.743 61.300 -0.054 0.000 1.374 116 I CB -0.339 37.647 38.000 -0.022 0.000 1.057 116 I HN 0.397 nan 8.210 nan 0.000 0.413 117 S N 0.156 115.785 115.700 -0.118 0.000 2.423 117 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 117 S C 2.016 176.512 174.600 -0.173 0.000 1.014 117 S CA 1.471 59.601 58.200 -0.117 0.000 0.965 117 S CB -0.985 62.171 63.200 -0.073 0.000 0.785 117 S HN 0.598 nan 8.310 nan 0.000 0.495 118 T N -2.799 111.580 114.554 -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 1.022 62.968 62.100 -0.257 0.000 1.118 118 T CB -0.766 67.885 68.868 -0.362 0.000 0.909 118 T HN 1.225 nan 8.240 nan 0.000 0.501 119 G N 1.347 110.088 108.800 -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 0.885 175.766 174.900 -0.033 0.000 0.978 119 G CA 0.422 45.492 45.100 -0.050 0.000 0.632 119 G HN 0.581 nan 8.290 nan 0.000 0.537 120 I N 0.757 121.302 120.570 -0.042 0.000 2.208 120 I HA 0.211 4.381 4.170 -0.000 0.000 0.245 120 I C 1.614 177.739 176.117 0.013 0.000 1.097 120 I CA 1.737 63.032 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 0.280 123.106 122.820 0.011 0.000 2.564 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 121 A C -0.974 176.624 177.584 0.024 0.000 1.102 121 A CA -0.174 51.884 52.037 0.035 0.000 0.660 121 A CB 0.618 19.659 19.000 0.067 0.000 1.283 121 A HN 0.200 nan 8.150 nan 0.000 0.430 122 D N -1.241 119.182 120.400 0.039 0.000 2.469 122 D HA 0.322 4.962 4.640 -0.000 0.000 0.213 122 D C 0.035 176.332 176.300 -0.005 0.000 1.135 122 D CA 0.622 54.634 54.000 0.020 0.000 0.834 122 D CB 0.739 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 0.109 114.650 114.554 -0.023 0.000 3.032 123 T HA 0.707 5.057 4.350 -0.000 0.000 0.312 123 T C -1.328 173.255 174.700 -0.194 0.000 1.078 123 T CA -0.785 61.210 62.100 -0.175 0.000 1.028 123 T CB 1.889 70.530 68.868 -0.379 0.000 1.091 123 T HN 0.171 nan 8.240 nan 0.000 0.457 124 A N 3.045 125.771 122.820 -0.157 0.000 2.285 124 A HA 0.722 5.042 4.320 -0.000 0.000 0.310 124 A C -1.117 176.475 177.584 0.014 0.000 1.266 124 A CA -0.607 51.439 52.037 0.014 0.000 0.832 124 A CB 0.267 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 1.372 121.426 119.950 0.173 0.000 2.493 126 F HA 0.596 5.123 4.527 -0.000 0.000 0.329 126 F C 0.404 176.237 175.800 0.056 0.000 1.126 126 F CA -1.081 56.895 58.000 -0.041 0.000 0.937 126 F CB 2.094 40.849 39.000 -0.408 0.000 1.146 126 F HN 0.504 nan 8.300 nan 0.000 0.442 127 G N 2.023 110.911 108.800 0.147 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 -1.535 173.431 174.900 0.110 0.000 1.334 127 G CA -0.696 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 2.869 125.710 122.820 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 20.433 19.000 0.306 0.000 1.221 128 A HN 0.633 nan 8.150 nan 0.000 0.463 129 E N 1.664 121.877 120.200 0.022 0.000 2.207 129 E HA 0.511 4.861 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 31.500 29.700 -0.006 0.000 1.193 129 E HN 0.686 nan 8.360 nan 0.000 0.423 130 A N 3.782 126.678 122.820 0.126 0.000 2.260 130 A HA 0.315 4.635 4.320 -0.000 0.000 0.314 130 A C -0.093 177.760 177.584 0.449 0.000 1.257 130 A CA -0.609 51.642 52.037 0.358 0.000 0.871 130 A CB 0.482 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 0.873 121.190 120.200 0.195 0.000 2.319 131 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 131 E C -0.802 175.756 176.600 -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 -1.223 118.479 119.950 -0.413 0.000 2.686 132 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 132 F C -1.619 173.849 175.800 -0.553 0.000 1.128 132 F CA -1.253 56.359 58.000 -0.647 0.000 0.946 132 F CB 0.898 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 1.586 121.780 120.300 -0.176 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 -0.335 0.000 1.004 133 Y CA -0.921 56.967 58.100 -0.353 0.000 1.075 133 Y CB 2.056 40.271 38.460 -0.409 0.000 1.214 133 Y HN 0.480 nan 8.280 nan 0.000 0.455 134 I N 4.603 124.957 120.570 -0.361 0.000 2.330 134 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 134 I C -0.931 174.967 176.117 -0.364 0.000 1.001 134 I CA -0.192 60.939 61.300 -0.283 0.000 1.193 134 I CB 0.561 38.309 38.000 -0.419 0.000 1.345 134 I HN 0.423 nan 8.210 nan 0.000 0.461 135 F N 3.535 123.565 119.950 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 0.167 0.000 1.002 135 F CB 1.473 40.566 39.000 0.156 0.000 1.319 135 F HN 0.399 nan 8.300 nan 0.000 0.495 136 D N -0.611 120.016 120.400 0.379 0.000 2.380 136 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 136 D C -0.083 176.302 176.300 0.142 0.000 1.021 136 D CA 0.819 54.940 54.000 0.202 0.000 0.884 136 D CB 0.712 41.612 40.800 0.166 0.000 1.001 136 D HN 0.399 nan 8.370 nan 0.000 0.506 137 S N -0.600 115.205 115.700 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 57.426 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 1.426 121.374 119.914 0.057 0.000 2.817 138 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 138 V C -1.260 174.864 176.094 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 33.549 31.823 0.101 0.000 1.030 138 V HN 1.820 nan 8.190 nan 0.000 0.427 139 S N 6.041 121.778 115.700 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 -0.104 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 -1.903 173.514 175.800 -0.639 0.000 1.155 140 F CA -0.808 56.589 58.000 -1.004 0.000 0.916 140 F CB 0.515 39.225 39.000 -0.484 0.000 1.294 140 F HN 0.847 nan 8.300 nan 0.000 0.447 141 D N -0.342 119.848 120.400 -0.350 0.000 2.710 141 D HA 0.550 5.190 4.640 -0.000 0.000 0.276 141 D C -1.848 174.466 176.300 0.025 0.000 1.267 141 D CA -0.533 53.451 54.000 -0.028 0.000 0.772 141 D CB 1.491 42.321 40.800 0.049 0.000 1.299 141 D HN 0.772 nan 8.370 nan 0.000 0.421 142 S N -0.193 115.539 115.700 0.053 0.000 2.779 142 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 142 S C -1.034 173.592 174.600 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 63.652 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 1.270 177.592 176.300 0.036 0.000 1.192 143 R CA -0.399 55.724 56.100 0.039 0.000 1.035 143 R CB 0.629 30.953 30.300 0.040 0.000 1.234 143 R HN 0.588 nan 8.270 nan 0.000 0.493 144 A N 0.982 123.822 122.820 0.033 0.000 1.902 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 144 A C 1.221 178.832 177.584 0.046 0.000 1.181 144 A CA 1.847 53.908 52.037 0.039 0.000 0.623 144 A CB -0.483 18.536 19.000 0.033 0.000 0.818 144 A HN 0.785 nan 8.150 nan 0.000 0.443 145 N N -0.873 117.844 118.700 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 39.031 38.487 0.013 0.000 1.005 145 N HN 0.450 nan 8.380 nan 0.000 0.507 146 G N -1.193 107.588 108.800 -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 -1.539 173.161 174.600 0.167 0.000 1.150 147 S CA -0.322 57.928 58.200 0.083 0.000 0.849 147 S CB 1.188 64.406 63.200 0.029 0.000 1.113 147 S HN 1.998 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 -2.008 173.869 175.800 0.130 0.000 1.160 148 F CA -1.127 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 0.303 120.492 120.300 -0.185 0.000 2.581 149 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 149 Y C -1.818 174.102 175.900 0.034 0.000 1.108 149 Y CA -1.164 56.779 58.100 -0.262 0.000 1.033 149 Y CB 1.953 40.286 38.460 -0.212 0.000 1.318 149 Y HN 0.970 nan 8.280 nan 0.000 0.459 150 E N 2.446 122.702 120.200 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 -0.788 55.589 56.400 -0.038 0.000 0.798 150 E CB 1.828 31.576 29.700 0.080 0.000 1.315 150 E HN 1.073 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 -1.070 0.000 1.003 151 V HN 0.720 nan 8.190 nan 0.000 0.451 152 D N 1.340 121.723 120.400 -0.028 0.000 2.602 152 D HA 0.830 5.470 4.640 -0.000 0.000 0.236 152 D C -1.104 175.509 176.300 0.522 0.000 1.209 152 D CA 0.133 54.336 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 0.985 178.639 177.584 0.117 0.000 1.039 153 A CA -0.572 51.679 52.037 0.356 0.000 0.698 153 A CB 0.638 19.884 19.000 0.410 0.000 1.261 153 A HN 0.561 nan 8.150 nan 0.000 0.405 154 I N 1.432 122.048 120.570 0.077 0.000 2.145 154 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 154 I C 2.300 178.363 176.117 -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 37.993 38.000 -0.015 0.000 1.033 154 I HN 0.751 nan 8.210 nan 0.000 0.410 155 S N 0.323 115.969 115.700 -0.090 0.000 2.660 155 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 155 S C 0.958 175.410 174.600 -0.247 0.000 0.948 155 S CA -0.230 57.893 58.200 -0.128 0.000 0.948 155 S CB -0.752 62.388 63.200 -0.100 0.000 0.779 155 S HN 0.339 nan 8.310 nan 0.000 0.487 156 G N 1.799 110.275 108.800 -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 -1.223 0.000 1.289 156 G CA -0.521 43.756 45.100 -1.372 0.000 0.869 156 G HN 0.671 nan 8.290 nan 0.000 0.543 157 W N 1.562 122.407 121.300 -0.758 0.000 2.480 157 W HA -0.064 4.596 4.660 -0.000 0.000 0.257 157 W C 1.059 177.468 176.519 -0.182 0.000 1.235 157 W CA 0.430 57.583 57.345 -0.321 0.000 1.218 157 W CB -0.712 28.692 29.460 -0.093 0.000 1.131 157 W HN 0.821 nan 8.180 nan 0.000 0.606 158 W N 1.344 122.468 121.300 -0.293 0.000 3.256 158 W HA 0.270 4.930 4.660 -0.000 0.000 0.269 158 W C 0.737 177.211 176.519 -0.075 0.000 1.310 158 W CA 0.067 57.284 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 0.851 119.350 118.700 -0.336 0.000 2.238 159 N HA -0.026 4.714 4.740 -0.000 0.000 0.222 159 N C 1.522 176.981 175.510 -0.086 0.000 1.133 159 N CA 1.127 54.079 53.050 -0.164 0.000 0.854 159 N CB -0.029 38.304 38.487 -0.257 0.000 1.041 159 N HN 0.330 nan 8.380 nan 0.000 0.510 160 T N -3.175 111.352 114.554 -0.044 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 1.322 63.409 62.100 -0.023 0.000 1.131 160 T CB -0.318 68.551 68.868 0.002 0.000 0.871 160 T HN 0.155 nan 8.240 nan 0.000 0.479 161 G N 0.851 109.657 108.800 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 0.567 175.473 174.900 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 0.514 123.336 122.820 0.002 0.000 2.545 162 A HA 0.548 4.868 4.320 -0.000 0.000 0.253 162 A C 1.791 179.375 177.584 -0.001 0.000 1.074 162 A CA 0.576 52.614 52.037 0.002 0.000 0.760 162 A CB 0.439 19.436 19.000 -0.006 0.000 1.005 162 A HN 0.697 nan 8.150 nan 0.000 0.506 163 A N 2.892 125.712 122.820 0.001 0.000 1.902 163 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 163 A C 1.373 178.955 177.584 -0.003 0.000 1.181 163 A CA 2.042 54.078 52.037 -0.001 0.000 0.623 163 A CB -0.539 18.461 19.000 -0.001 0.000 0.818 163 A HN 1.649 nan 8.150 nan 0.000 0.443 164 T N -3.968 110.584 114.554 -0.003 0.000 2.843 164 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 164 T C -0.846 173.851 174.700 -0.005 0.000 1.232 164 T CA -1.013 61.084 62.100 -0.005 0.000 1.009 164 T CB 1.577 70.442 68.868 -0.005 0.000 1.254 164 T HN 0.091 nan 8.240 nan 0.000 0.504 165 E N 0.176 120.371 120.200 -0.007 0.000 2.397 165 E HA 0.467 4.817 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 56.516 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 1.419 124.239 122.820 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 2.370 54.408 52.037 0.003 0.000 0.633 166 A CB -0.550 18.457 19.000 0.011 0.000 0.819 166 A HN 0.710 nan 8.150 nan 0.000 0.448 167 D N -1.693 118.703 120.400 -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 0.754 54.748 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 -0.372 175.144 175.510 0.010 0.000 1.092 168 N CA -0.453 52.596 53.050 -0.003 0.000 0.890 168 N CB 1.686 40.168 38.487 -0.007 0.000 1.466 168 N HN -0.089 nan 8.380 nan 0.000 0.507 169 R N 2.004 122.517 120.500 0.023 0.000 2.359 169 R HA 0.286 4.626 4.340 -0.000 0.000 0.231 169 R C 0.984 177.352 176.300 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 0.844 109.680 108.800 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 0.122 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 -0.749 119.543 120.300 -0.013 0.000 4.177 171 Y HA -0.237 4.313 4.550 -0.000 0.000 0.227 171 Y C 1.974 177.854 175.900 -0.032 0.000 1.154 171 Y CA 1.741 59.837 58.100 -0.008 0.000 1.887 171 Y CB -1.543 36.908 38.460 -0.013 0.000 1.594 171 Y HN 0.595 nan 8.280 nan 0.000 0.668 172 K N -0.462 119.944 120.400 0.009 0.000 2.276 172 K HA 0.187 4.507 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 56.984 56.287 -0.022 0.000 0.984 172 K CB 0.329 32.782 32.500 -0.079 0.000 0.836 172 K HN 0.127 nan 8.250 nan 0.000 0.490 173 V N 2.075 121.924 119.914 -0.108 0.000 2.814 173 V HA -0.011 4.109 4.120 -0.000 0.000 0.307 173 V C 0.319 176.184 176.094 -0.382 0.000 1.089 173 V CA -0.212 61.942 62.300 -0.243 0.000 1.212 173 V CB 0.078 31.647 31.823 -0.423 0.000 0.912 173 V HN 0.213 nan 8.190 nan 0.000 0.497 174 R N 2.485 122.765 120.500 -0.367 0.000 2.280 174 R HA 0.334 4.674 4.340 -0.000 0.000 0.326 174 R C -0.292 175.683 176.300 -0.541 0.000 1.080 174 R CA -0.470 55.378 56.100 -0.421 0.000 1.002 174 R CB 0.076 30.140 30.300 -0.393 0.000 1.136 174 R HN 0.956 nan 8.270 nan 0.000 0.509 175 H N 1.604 120.453 119.070 -0.369 0.000 2.607 175 H HA 0.163 4.719 4.556 -0.000 0.000 0.367 175 H C -0.006 175.080 175.328 -0.403 0.000 1.181 175 H CA -0.103 55.758 56.048 -0.312 0.000 1.402 175 H CB 0.905 30.539 29.762 -0.213 0.000 1.474 175 H HN 0.133 nan 8.280 nan 0.000 0.596 176 K N 1.193 121.571 120.400 -0.035 0.000 2.185 176 K HA 0.241 4.561 4.320 -0.000 0.000 0.271 176 K C 1.009 177.614 176.600 0.007 0.000 1.013 176 K CA 0.613 56.910 56.287 0.017 0.000 0.943 176 K CB 1.432 33.955 32.500 0.038 0.000 0.998 176 K HN 1.029 nan 8.250 nan 0.000 0.468 177 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 -0.115 0.000 1.416 178 G CA -0.278 44.824 45.100 0.004 0.000 1.105 178 G HN 0.407 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 0.387 176.023 175.900 -0.439 0.000 1.179 179 Y CA -0.357 57.492 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 0.414 nan 8.280 nan 0.000 0.524 180 F N 0.867 120.884 119.950 0.112 0.000 2.761 180 F HA 0.345 4.872 4.527 -0.000 0.000 0.367 180 F C -2.061 173.764 175.800 0.041 0.000 1.386 180 F CA -3.317 54.722 58.000 0.066 0.000 1.177 180 F CB -0.659 38.370 39.000 0.049 0.000 1.092 180 F HN -0.078 nan 8.300 nan 0.000 0.517 181 P HA 0.178 nan 4.420 nan 0.000 0.269 181 P C 0.187 177.548 177.300 0.101 0.000 1.215 181 P CA 0.041 63.202 63.100 0.102 0.000 0.780 181 P CB 1.710 33.454 31.700 0.073 0.000 0.898 182 V N -0.819 119.137 119.914 0.071 0.000 3.385 182 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 182 V C 0.562 176.671 176.094 0.025 0.000 1.082 182 V CA -0.755 61.572 62.300 0.045 0.000 1.085 182 V CB -0.549 31.290 31.823 0.026 0.000 1.152 182 V HN 0.795 nan 8.190 nan 0.000 0.465 183 A N 2.103 124.918 122.820 -0.007 0.000 2.466 183 A HA 0.466 4.786 4.320 -0.000 0.000 0.238 183 A C -0.622 176.896 177.584 -0.110 0.000 1.074 183 A CA -0.400 51.602 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 0.270 177.473 177.300 -0.162 0.000 1.229 184 P CA 0.432 63.339 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 0.427 119.140 118.700 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 38.145 38.487 0.193 0.000 0.993 185 N HN 0.132 nan 8.380 nan 0.000 0.426 186 D N 0.717 121.149 120.400 0.054 0.000 2.365 186 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 186 D C -0.090 176.206 176.300 -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 2.932 122.689 119.800 -0.073 0.000 2.246 187 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 187 Q C -0.134 175.560 176.000 -0.509 0.000 0.883 187 Q CA 0.095 55.709 55.803 -0.315 0.000 0.952 187 Q CB 0.583 29.056 28.738 -0.441 0.000 1.078 187 Q HN 0.632 nan 8.270 nan 0.000 0.493 188 Y N -1.460 118.842 120.300 0.002 0.000 2.719 188 Y HA 0.109 4.659 4.550 -0.000 0.000 0.251 188 Y C 1.587 177.493 175.900 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 -0.136 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 -0.327 3.793 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 -0.466 119.961 120.400 0.044 0.000 2.144 190 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 190 D C 2.117 178.455 176.300 0.064 0.000 0.978 190 D CA 0.951 54.976 54.000 0.041 0.000 0.833 190 D CB -0.176 40.636 40.800 0.020 0.000 0.961 190 D HN 0.325 nan 8.370 nan 0.000 0.470 191 L N 0.641 121.920 121.223 0.093 0.000 2.027 191 L HA -0.137 4.202 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 1.211 56.119 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 -0.278 120.298 120.500 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 1.596 57.767 56.100 0.118 0.000 0.968 192 R CB -0.317 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 0.468 120.913 120.400 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 55.235 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 -0.156 120.279 120.400 0.059 0.000 2.057 194 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 194 K C 2.231 178.866 176.600 0.058 0.000 1.050 194 K CA 0.809 57.130 56.287 0.057 0.000 0.935 194 K CB -0.055 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 0.370 120.006 119.600 0.059 0.000 2.086 195 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 195 M C 2.222 178.537 176.300 0.025 0.000 1.067 195 M CA 1.233 56.554 55.300 0.035 0.000 1.116 195 M CB -0.338 32.283 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 2.295 179.187 176.870 0.036 0.000 1.077 196 L CA 2.026 56.897 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 0.228 nan 8.230 nan 0.000 0.432 197 T N 0.026 114.602 114.554 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 1.544 63.661 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 1.122 119.828 118.700 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 0.735 53.778 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 0.505 121.717 121.223 -0.019 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 0.889 55.691 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 0.104 120.729 120.570 0.091 0.000 2.226 200 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 200 I C 1.950 178.112 176.117 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 -0.005 118.723 118.700 0.048 0.000 2.459 201 N HA -0.083 4.657 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 0.772 53.833 53.050 0.018 0.000 0.904 201 N CB -0.028 38.452 38.487 -0.011 0.000 0.964 201 N HN 0.090 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 -0.060 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 0.868 109.675 108.800 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 1.171 121.053 119.950 -0.113 0.000 2.484 204 F HA 0.513 5.040 4.527 -0.000 0.000 0.360 204 F C 1.018 176.765 175.800 -0.088 0.000 1.101 204 F CA -0.576 57.335 58.000 -0.147 0.000 1.251 204 F CB 0.672 39.552 39.000 -0.200 0.000 1.132 204 F HN -0.097 nan 8.300 nan 0.000 0.570 205 I N 5.331 125.930 120.570 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 -0.500 60.805 61.300 0.008 0.000 1.227 205 I CB 1.003 38.959 38.000 -0.074 0.000 1.368 205 I HN 0.303 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 -0.024 54.914 54.840 0.164 0.000 0.828 206 L CB 1.901 44.049 42.059 0.148 0.000 1.227 206 L HN 0.701 nan 8.230 nan 0.000 0.415 207 E N 1.829 122.283 120.200 0.425 0.000 4.369 207 E HA 0.295 4.645 4.350 -0.000 0.000 0.215 207 E C 0.559 177.142 176.600 -0.028 0.000 1.019 207 E CA -0.704 55.784 56.400 0.147 0.000 1.158 207 E CB 1.080 30.842 29.700 0.103 0.000 1.929 207 E HN 0.345 nan 8.360 nan 0.000 0.426 208 K N 0.450 120.765 120.400 -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 -0.748 31.637 32.500 -0.192 0.000 0.641 208 K HN 0.424 nan 8.250 nan 0.000 0.636 209 G N 1.670 110.189 108.800 -0.469 0.000 3.782 209 G HA2 0.032 3.992 3.960 -0.000 0.000 0.288 209 G HA3 0.032 3.992 3.960 -0.000 0.000 0.288 209 G C -0.648 173.745 174.900 -0.844 0.000 1.300 209 G CA -0.251 44.569 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 4.934 4.556 -0.000 0.000 0.303 210 H C -0.261 174.944 175.328 -0.206 0.000 1.057 210 H CA -0.423 55.435 56.048 -0.316 0.000 1.261 210 H CB 0.553 30.258 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 2.451 32.193 29.762 -0.033 0.000 1.790 211 H HN 0.488 nan 8.280 nan 0.000 0.556 212 E N 1.972 122.267 120.200 0.157 0.000 2.129 212 E HA 0.439 4.789 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 1.825 31.575 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 2.925 213 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 213 V C -0.712 175.294 176.094 -0.148 0.000 1.104 213 V CA -0.085 62.107 62.300 -0.181 0.000 0.954 213 V CB 2.077 33.678 31.823 -0.370 0.000 1.022 213 V HN 0.730 nan 8.190 nan 0.000 0.427 214 G N 1.945 110.696 108.800 -0.082 0.000 2.682 214 G HA2 0.597 4.556 3.960 -0.000 0.000 0.300 214 G HA3 0.597 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 -0.221 44.875 45.100 -0.007 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 0.106 63.462 63.200 0.260 0.000 1.054 215 S HN 2.552 nan 8.310 nan 0.000 0.482 216 G N 4.353 113.264 108.800 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 0.922 175.929 174.900 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 0.254 109.115 108.800 0.102 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 1.285 46.209 45.100 -0.292 0.000 0.779 217 G HN 0.800 nan 8.290 nan 0.000 0.539 218 Q N 0.241 119.755 119.800 -0.477 0.000 2.299 218 Q HA 0.610 4.950 4.340 -0.000 0.000 0.246 218 Q C -0.476 175.124 176.000 -0.666 0.000 0.935 218 Q CA -0.285 54.981 55.803 -0.896 0.000 0.887 218 Q CB 1.245 29.385 28.738 -0.997 0.000 1.223 218 Q HN 0.206 nan 8.270 nan 0.000 0.439 219 A N 3.061 125.306 122.820 -0.958 0.000 2.602 219 A HA 0.695 5.014 4.320 -0.000 0.000 0.290 219 A C -1.671 175.339 177.584 -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 0.195 120.131 120.200 -0.438 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 1.488 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 39.436 38.000 0.377 0.000 1.219 221 I HN 0.398 nan 8.210 nan 0.000 0.450 222 N N 6.635 125.373 118.700 0.063 0.000 2.508 222 N HA 0.467 5.206 4.740 -0.000 0.000 0.285 222 N C -1.178 174.261 175.510 -0.119 0.000 1.144 222 N CA -0.279 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 -2.685 117.460 120.300 -0.258 0.000 2.715 223 Y HA 0.402 4.952 4.550 -0.000 0.000 0.331 223 Y C 0.064 175.517 175.900 -0.745 0.000 1.197 223 Y CA -1.457 56.340 58.100 -0.506 0.000 1.079 223 Y CB 0.510 38.932 38.460 -0.065 0.000 1.298 223 Y HN 0.536 nan 8.280 nan 0.000 0.477 224 Q N 1.685 121.127 119.800 -0.596 0.000 2.330 224 Q HA 0.233 4.573 4.340 -0.000 0.000 0.279 224 Q C -0.433 175.445 176.000 -0.205 0.000 1.024 224 Q CA -0.513 55.054 55.803 -0.393 0.000 0.900 224 Q CB 0.382 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 1.943 121.863 119.950 -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 0.055 0.000 1.272 225 F CA -0.534 57.468 58.000 0.004 0.000 1.335 225 F CB 0.276 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 -1.638 117.294 118.700 0.388 0.000 3.046 226 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 226 N C -1.740 174.118 175.510 0.579 0.000 1.452 226 N CA -0.259 53.003 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 0.528 116.514 115.700 0.477 0.000 2.572 227 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 227 S C 1.930 176.682 174.600 0.253 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 1.436 122.799 121.223 0.233 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 2.408 57.327 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 0.819 nan 8.230 nan 0.000 0.447 229 L N -0.707 120.552 121.223 0.061 0.000 1.990 229 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 229 L C 2.557 179.521 176.870 0.156 0.000 1.072 229 L CA 2.064 56.951 54.840 0.078 0.000 0.755 229 L CB -1.012 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 -0.359 118.813 119.070 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 0.980 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 0.820 123.838 122.820 0.330 0.000 1.929 231 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 231 A C 2.644 180.466 177.584 0.398 0.000 1.176 231 A CA 1.363 53.638 52.037 0.396 0.000 0.628 231 A CB -0.633 18.641 19.000 0.456 0.000 0.816 231 A HN 0.406 nan 8.150 nan 0.000 0.444 232 A N -0.113 122.842 122.820 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 53.521 52.037 -0.358 0.000 0.627 232 A CB -0.458 18.096 19.000 -0.743 0.000 0.815 232 A HN 0.450 nan 8.150 nan 0.000 0.443 233 D N 0.174 120.556 120.400 -0.030 0.000 2.144 233 D HA -0.118 4.522 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 1.282 55.326 54.000 0.075 0.000 0.833 233 D CB -0.314 40.590 40.800 0.174 0.000 0.961 233 D HN 0.338 nan 8.370 nan 0.000 0.470 234 D N 0.122 120.558 120.400 0.060 0.000 2.144 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 234 D C 1.952 178.405 176.300 0.255 0.000 0.984 234 D CA 0.538 54.574 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 0.124 nan 8.370 nan 0.000 0.465 235 M N 0.663 120.394 119.600 0.219 0.000 2.132 235 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 235 M C 1.709 178.079 176.300 0.116 0.000 1.065 235 M CA 1.453 56.884 55.300 0.219 0.000 1.122 235 M CB -0.309 32.341 32.600 0.083 0.000 1.365 235 M HN -0.185 nan 8.290 nan 0.000 0.411 236 Q N -0.100 119.696 119.800 -0.006 0.000 2.124 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 2.344 178.384 176.000 0.067 0.000 0.977 236 Q CA 1.500 57.288 55.803 -0.024 0.000 0.850 236 Q CB -0.835 27.881 28.738 -0.036 0.000 0.901 236 Q HN 0.565 nan 8.270 nan 0.000 0.429 237 L N -0.246 121.064 121.223 0.144 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 56.430 54.840 0.242 0.000 0.749 237 L CB -0.426 41.793 42.059 0.267 0.000 0.901 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 Y N 1.020 121.416 120.300 0.159 0.000 2.097 238 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 238 Y C 2.604 178.462 175.900 -0.070 0.000 1.152 238 Y CA 2.077 60.130 58.100 -0.078 0.000 1.136 238 Y CB -0.080 38.368 38.460 -0.020 0.000 0.975 238 Y HN 0.048 nan 8.280 nan 0.000 0.498 239 K N -0.920 119.401 120.400 -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 -0.639 31.504 32.500 -0.596 0.000 0.713 239 K HN 0.433 nan 8.250 nan 0.000 0.442 240 Y N 1.690 121.885 120.300 -0.176 0.000 2.145 240 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 240 Y C 1.851 177.691 175.900 -0.100 0.000 1.145 240 Y CA 1.342 59.365 58.100 -0.128 0.000 1.148 240 Y CB -0.159 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 -0.624 119.928 120.570 -0.029 0.000 2.315 241 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 241 I C 2.017 178.021 176.117 -0.188 0.000 1.117 241 I CA 0.712 62.029 61.300 0.028 0.000 1.404 241 I CB -0.336 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 1.077 121.427 120.570 -0.367 0.000 2.163 242 I HA -0.246 3.924 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 1.662 62.660 61.300 -0.504 0.000 1.353 242 I CB -1.166 36.292 38.000 -0.903 0.000 1.054 242 I HN 0.219 nan 8.210 nan 0.000 0.407 243 K N 0.723 120.930 120.400 -0.322 0.000 2.057 243 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 243 K C 1.761 178.174 176.600 -0.312 0.000 1.049 243 K CA 1.842 57.987 56.287 -0.237 0.000 0.931 243 K CB -0.225 32.164 32.500 -0.184 0.000 0.714 243 K HN 0.367 nan 8.250 nan 0.000 0.440 244 N N -0.567 117.742 118.700 -0.651 0.000 2.416 244 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 244 N C 1.373 176.413 175.510 -0.783 0.000 1.036 244 N CA 0.915 53.392 53.050 -0.955 0.000 0.901 244 N CB 0.219 37.556 38.487 -1.918 0.000 0.976 244 N HN 0.048 nan 8.380 nan 0.000 0.444 245 T N 0.049 114.309 114.554 -0.491 0.000 2.777 245 T HA -0.036 4.314 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 1.170 63.231 62.100 -0.066 0.000 1.141 245 T CB -0.301 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 1.241 124.020 122.820 -0.068 0.000 1.877 246 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 246 A C 2.173 179.772 177.584 0.025 0.000 1.186 246 A CA 1.131 53.167 52.037 -0.000 0.000 0.620 246 A CB -1.086 17.917 19.000 0.005 0.000 0.822 246 A HN 0.698 nan 8.150 nan 0.000 0.443 247 W N 0.751 121.953 121.300 -0.163 0.000 2.338 247 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 247 W C 1.959 178.419 176.519 -0.098 0.000 1.212 247 W CA 2.030 59.294 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 -0.711 119.126 119.800 0.061 0.000 2.436 248 Q HA -0.087 4.253 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 0.673 56.502 55.803 0.044 0.000 0.910 248 Q CB -0.165 28.639 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 2.389 249 N HA 0.099 4.839 4.740 -0.000 0.000 0.260 249 N C 0.166 175.641 175.510 -0.059 0.000 1.191 249 N CA 0.486 53.522 53.050 -0.022 0.000 0.885 249 N CB 1.536 40.034 38.487 0.019 0.000 1.162 249 N HN 0.257 nan 8.380 nan 0.000 0.512 250 G N 1.157 109.870 108.800 -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 0.225 175.031 174.900 -0.156 0.000 0.994 250 G CA 0.612 45.601 45.100 -0.184 0.000 0.698 250 G HN 0.197 nan 8.290 nan 0.000 0.521 251 K N -0.873 119.450 120.400 -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 -0.024 0.000 0.871 251 K CB 1.524 34.067 32.500 0.072 0.000 1.292 251 K HN 0.269 nan 8.250 nan 0.000 0.470 252 T N -0.153 114.475 114.554 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 0.848 69.885 68.868 0.281 0.000 1.017 252 T HN 0.134 nan 8.240 nan 0.000 0.443 253 V N 4.084 124.126 119.914 0.213 0.000 2.612 253 V HA 0.795 4.915 4.120 -0.000 0.000 0.301 253 V C 0.516 176.730 176.094 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 33.724 31.823 -0.043 0.000 1.003 253 V HN 0.988 nan 8.190 nan 0.000 0.459 254 T N 3.102 117.783 114.554 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 69.759 68.868 0.301 0.000 0.997 254 T HN 0.377 nan 8.240 nan 0.000 0.443 255 F N 3.819 123.875 119.950 0.176 0.000 2.664 255 F HA 0.347 4.874 4.527 -0.000 0.000 0.303 255 F C 1.341 177.232 175.800 0.153 0.000 1.092 255 F CA -0.669 57.442 58.000 0.184 0.000 1.305 255 F CB 0.250 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 0.284 32.929 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 -0.239 177.101 177.300 0.067 0.000 1.153 257 P CA 1.769 64.913 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 -1.470 118.953 120.400 0.039 0.000 2.814 258 K HA 0.205 4.525 4.320 -0.000 0.000 0.205 258 K C -2.239 174.348 176.600 -0.021 0.000 1.093 258 K CA -1.663 54.637 56.287 0.022 0.000 1.035 258 K CB 0.547 33.060 32.500 0.021 0.000 1.220 258 K HN -0.084 nan 8.250 nan 0.000 0.576 259 P HA -0.001 nan 4.420 nan 0.000 0.226 259 P C -0.308 176.931 177.300 -0.102 0.000 1.161 259 P CA 0.364 63.410 63.100 -0.091 0.000 0.804 259 P CB 0.712 32.419 31.700 0.011 0.000 0.829 260 L N -0.045 121.123 121.223 -0.091 0.000 2.333 260 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 260 L C -0.257 176.685 176.870 0.120 0.000 1.004 260 L CA -1.308 53.517 54.840 -0.025 0.000 0.820 260 L CB 1.627 43.647 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 0.949 176.861 175.800 0.186 0.000 1.115 261 F CA -0.106 57.946 58.000 0.086 0.000 1.160 261 F CB 0.767 39.811 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 -0.694 174.343 174.900 0.230 0.000 0.993 262 G CA -0.016 45.013 45.100 -0.118 0.000 0.669 262 G HN 0.786 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 -0.168 0.000 1.209 263 D CA -0.615 53.513 54.000 0.213 0.000 0.848 263 D CB 0.961 42.048 40.800 0.478 0.000 1.431 263 D HN 0.067 nan 8.370 nan 0.000 0.436 264 N N 0.108 118.726 118.700 -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 0.303 53.173 53.050 -0.301 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 1.212 109.910 108.800 -0.169 0.000 2.580 265 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 265 G HA3 0.251 4.211 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 -0.816 114.937 115.700 0.087 0.000 2.456 266 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 266 S C 0.424 175.053 174.600 0.048 0.000 1.089 266 S CA -0.333 57.897 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 -1.098 173.785 174.900 -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 1.543 121.165 119.600 0.036 0.000 1.980 268 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 268 M C -1.054 175.347 176.300 0.169 0.000 0.878 268 M CA -0.497 54.863 55.300 0.099 0.000 0.900 268 M CB 0.318 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 2.713 121.844 119.070 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 30.293 29.762 0.072 0.000 1.493 269 H HN 0.617 nan 8.280 nan 0.000 0.534 270 C N 5.353 124.781 119.300 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 -0.312 174.836 175.328 -0.300 0.000 1.082 271 H CA 0.235 56.222 56.048 -0.102 0.000 1.383 271 H CB 1.153 30.876 29.762 -0.065 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 -0.995 174.757 176.000 -0.413 0.000 1.097 272 Q CA -1.009 54.436 55.803 -0.596 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 0.782 116.282 115.700 -0.334 0.000 2.556 273 S HA 0.546 5.016 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 57.294 58.200 -0.127 0.000 0.883 273 S CB 0.679 63.925 63.200 0.077 0.000 1.103 273 S HN 0.522 nan 8.310 nan 0.000 0.453 274 L N 2.216 123.487 121.223 0.081 0.000 2.322 274 L HA 0.733 5.073 4.340 -0.000 0.000 0.279 274 L C -1.024 176.019 176.870 0.288 0.000 1.036 274 L CA -0.534 54.410 54.840 0.174 0.000 0.807 274 L CB 1.124 43.241 42.059 0.096 0.000 1.226 274 L HN 0.731 nan 8.230 nan 0.000 0.433 275 W N 1.892 123.171 121.300 -0.035 0.000 2.962 275 W HA 0.653 5.312 4.660 -0.000 0.000 0.341 275 W C -0.495 176.021 176.519 -0.004 0.000 1.155 275 W CA -0.785 56.567 57.345 0.012 0.000 1.165 275 W CB 1.705 31.222 29.460 0.095 0.000 1.435 275 W HN 0.203 nan 8.180 nan 0.000 0.546 276 K N 1.679 122.207 120.400 0.212 0.000 2.565 276 K HA 0.195 4.515 4.320 -0.000 0.000 0.251 276 K C -0.850 175.826 176.600 0.127 0.000 0.956 276 K CA -0.373 55.990 56.287 0.127 0.000 0.809 276 K CB 1.239 33.774 32.500 0.058 0.000 1.267 276 K HN 0.580 nan 8.250 nan 0.000 0.438 277 D N 3.027 123.499 120.400 0.120 0.000 2.751 277 D HA -0.194 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 55.910 54.000 0.108 0.000 0.682 277 D CB -1.106 39.735 40.800 0.068 0.000 1.068 277 D HN 1.114 nan 8.370 nan 0.000 0.429 278 G N -1.438 107.509 108.800 0.246 0.000 2.148 278 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.254 278 G HA3 -0.067 3.892 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 0.738 46.045 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 -2.385 174.907 177.584 -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 0.151 nan 8.150 nan 0.000 0.438 280 P HA 0.236 nan 4.420 nan 0.000 0.271 280 P C -0.433 176.522 177.300 -0.575 0.000 1.218 280 P CA -0.002 62.279 63.100 -1.363 0.000 0.780 280 P CB 1.076 32.057 31.700 -1.199 0.000 0.901 281 L N 1.823 122.786 121.223 -0.434 0.000 2.858 281 L HA 0.229 4.569 4.340 -0.000 0.000 0.251 281 L C 2.009 178.795 176.870 -0.140 0.000 1.149 281 L CA 0.699 55.421 54.840 -0.197 0.000 0.955 281 L CB -0.461 41.533 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 0.330 176.609 176.300 -0.036 0.000 1.132 282 M CA 0.396 55.637 55.300 -0.099 0.000 1.105 282 M CB -0.288 32.251 32.600 -0.102 0.000 1.375 282 M HN 0.059 nan 8.290 nan 0.000 0.477 283 Y N 1.515 121.717 120.300 -0.163 0.000 2.307 283 Y HA 0.338 4.888 4.550 -0.000 0.000 0.324 283 Y C -0.631 175.207 175.900 -0.103 0.000 1.238 283 Y CA -0.359 57.664 58.100 -0.128 0.000 1.280 283 Y CB 0.773 39.151 38.460 -0.137 0.000 1.248 283 Y HN 0.043 nan 8.280 nan 0.000 0.508 284 D N 3.488 123.332 120.400 -0.926 0.000 2.301 284 D HA 0.078 4.718 4.640 -0.000 0.000 0.203 284 D C -0.112 175.710 176.300 -0.798 0.000 1.300 284 D CA -0.287 53.325 54.000 -0.647 0.000 0.899 284 D CB 0.669 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 -0.158 4.192 4.350 -0.000 0.000 0.196 285 E C 1.212 177.681 176.600 -0.219 0.000 0.998 285 E CA 1.663 57.838 56.400 -0.375 0.000 0.806 285 E CB 0.010 29.648 29.700 -0.105 0.000 0.738 285 E HN 0.571 nan 8.360 nan 0.000 0.459 286 T N -1.078 113.369 114.554 -0.177 0.000 3.658 286 T HA -0.088 4.262 4.350 -0.000 0.000 0.250 286 T C -0.186 174.461 174.700 -0.088 0.000 1.060 286 T CA -0.245 61.793 62.100 -0.104 0.000 0.962 286 T CB -0.745 68.077 68.868 -0.076 0.000 1.075 286 T HN 0.104 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 -0.757 57.328 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 3.820 126.169 122.820 -0.784 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 -0.609 0.000 0.866 288 A CB -2.409 16.136 19.000 -0.758 0.000 1.057 288 A HN 2.548 nan 8.150 nan 0.000 0.673 289 G N -2.554 106.108 108.800 -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 45.457 45.100 -0.288 0.000 0.755 289 G HN 1.488 nan 8.290 nan 0.000 0.507 290 L N 1.428 122.549 121.223 -0.171 0.000 2.312 290 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 290 L C 1.351 178.139 176.870 -0.136 0.000 1.070 290 L CA -0.284 54.491 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 0.273 115.892 115.700 -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 -0.607 57.515 58.200 -0.131 0.000 0.985 291 S CB 1.094 64.231 63.200 -0.105 0.000 0.968 291 S HN 0.609 nan 8.310 nan 0.000 0.568 292 D N 0.887 121.200 120.400 -0.144 0.000 2.144 292 D HA -0.005 4.635 4.640 -0.000 0.000 0.200 292 D C 1.982 178.119 176.300 -0.270 0.000 0.978 292 D CA 1.670 55.518 54.000 -0.252 0.000 0.833 292 D CB -0.816 39.908 40.800 -0.127 0.000 0.961 292 D HN 0.667 nan 8.370 nan 0.000 0.470 293 T N 0.223 114.738 114.554 -0.065 0.000 2.708 293 T HA -0.149 4.201 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 1.564 63.689 62.100 0.042 0.000 1.146 293 T CB -0.405 68.484 68.868 0.036 0.000 0.865 293 T HN 0.198 nan 8.240 nan 0.000 0.435 294 A N 1.523 124.315 122.820 -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 1.638 53.634 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 0.375 nan 8.150 nan 0.000 0.443 295 R N -1.428 118.980 120.500 -0.153 0.000 2.096 295 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 295 R C 2.011 178.212 176.300 -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 -1.199 117.854 119.070 -0.028 0.000 2.423 296 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 296 H C 1.591 176.922 175.328 0.005 0.000 1.075 296 H CA 1.297 57.331 56.048 -0.023 0.000 1.342 296 H CB -0.539 29.220 29.762 -0.006 0.000 1.395 296 H HN 0.330 nan 8.280 nan 0.000 0.530 297 Y N 1.094 121.409 120.300 0.025 0.000 2.145 297 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 297 Y C 2.499 178.352 175.900 -0.080 0.000 1.145 297 Y CA 1.263 59.354 58.100 -0.015 0.000 1.148 297 Y CB -0.312 38.129 38.460 -0.032 0.000 0.981 297 Y HN 0.006 nan 8.280 nan 0.000 0.507 298 I N -0.319 120.322 120.570 0.118 0.000 2.286 298 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 298 I C 2.603 178.656 176.117 -0.106 0.000 1.115 298 I CA 1.350 62.611 61.300 -0.064 0.000 1.392 298 I CB -0.941 36.861 38.000 -0.330 0.000 1.065 298 I HN 0.379 nan 8.210 nan 0.000 0.418 299 G N 0.537 109.286 108.800 -0.085 0.000 2.422 299 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 299 G HA3 -0.171 3.789 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 0.821 45.884 45.100 -0.061 0.000 0.769 299 G HN 0.497 nan 8.290 nan 0.000 0.547 300 G N 0.825 109.589 108.800 -0.060 0.000 2.402 300 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 300 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 300 G C 1.798 176.648 174.900 -0.084 0.000 1.162 300 G CA 0.630 45.695 45.100 -0.058 0.000 0.777 300 G HN 0.408 nan 8.290 nan 0.000 0.539 301 L N 0.003 121.142 121.223 -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 0.838 55.539 54.840 -0.231 0.000 0.749 301 L CB -0.452 41.390 42.059 -0.362 0.000 0.890 301 L HN 0.184 nan 8.230 nan 0.000 0.431 302 L N -1.239 119.936 121.223 -0.080 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 1.098 55.937 54.840 -0.003 0.000 0.755 302 L CB -0.755 41.322 42.059 0.030 0.000 0.904 302 L HN 0.340 nan 8.230 nan 0.000 0.435 303 H N -0.570 118.393 119.070 -0.179 0.000 2.357 303 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 303 H C 2.102 177.222 175.328 -0.347 0.000 1.082 303 H CA 1.633 57.508 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 -0.405 118.437 119.070 -0.380 0.000 2.548 304 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 304 H C 2.145 177.362 175.328 -0.186 0.000 0.969 304 H CA 0.628 56.388 56.048 -0.479 0.000 1.155 304 H CB -0.157 29.133 29.762 -0.787 0.000 1.394 304 H HN 0.524 nan 8.280 nan 0.000 0.570 305 A N 2.201 125.030 122.820 0.016 0.000 1.915 305 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 305 A C -0.109 177.578 177.584 0.172 0.000 1.198 305 A CA 1.603 53.731 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 -2.085 113.715 115.700 0.167 0.000 2.499 307 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 307 S C 1.880 176.650 174.600 0.283 0.000 1.050 307 S CA -0.129 58.203 58.200 0.220 0.000 0.928 307 S CB -1.353 62.013 63.200 0.276 0.000 0.803 307 S HN 0.015 nan 8.310 nan 0.000 0.506 308 L N 0.623 122.039 121.223 0.321 0.000 2.079 308 L HA -0.047 4.292 4.340 -0.000 0.000 0.210 308 L C 2.032 179.132 176.870 0.383 0.000 1.081 308 L CA 1.255 56.320 54.840 0.376 0.000 0.752 308 L CB -0.436 41.818 42.059 0.324 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 L N -0.140 121.287 121.223 0.340 0.000 2.353 309 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 309 L C 2.613 179.664 176.870 0.302 0.000 1.133 309 L CA 1.528 56.564 54.840 0.326 0.000 0.798 309 L CB -1.022 41.229 42.059 0.320 0.000 0.922 309 L HN 0.224 nan 8.230 nan 0.000 0.445 310 A N -1.938 121.023 122.820 0.234 0.000 2.067 310 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 310 A C 1.924 179.568 177.584 0.101 0.000 1.158 310 A CA 1.361 53.481 52.037 0.138 0.000 0.661 310 A CB -0.540 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 -2.879 117.240 119.950 0.283 0.000 2.712 311 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 311 F C 2.440 178.377 175.800 0.228 0.000 1.114 311 F CA 0.831 58.937 58.000 0.176 0.000 1.305 311 F CB 0.290 39.248 39.000 -0.070 0.000 1.086 311 F HN 0.067 nan 8.300 nan 0.000 0.599 312 T N -0.623 114.179 114.554 0.412 0.000 3.035 312 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 312 T C 0.647 175.482 174.700 0.225 0.000 1.078 312 T CA 0.891 63.196 62.100 0.341 0.000 1.132 312 T CB -0.061 69.057 68.868 0.416 0.000 0.900 312 T HN 0.047 nan 8.240 nan 0.000 0.480 313 N N 1.340 120.161 118.700 0.201 0.000 2.711 313 N HA 0.171 4.911 4.740 -0.000 0.000 0.263 313 N C -2.633 172.974 175.510 0.163 0.000 1.667 313 N CA -0.710 52.382 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 0.221 177.612 177.300 0.152 0.000 1.241 314 P CA 0.585 63.841 63.100 0.261 0.000 0.781 314 P CB 0.038 31.988 31.700 0.417 0.000 1.088 315 T N -4.870 109.774 114.554 0.149 0.000 2.930 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 315 T C 1.155 175.973 174.700 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 70.362 68.868 0.064 0.000 1.137 315 T HN -0.290 nan 8.240 nan 0.000 0.511 316 V N 1.608 121.602 119.914 0.133 0.000 2.407 316 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 316 V C 2.813 179.009 176.094 0.171 0.000 1.055 316 V CA 2.072 64.469 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 -0.070 118.674 118.700 0.072 0.000 2.381 317 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 317 N C 1.897 177.416 175.510 0.014 0.000 1.025 317 N CA 1.259 54.325 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 -0.087 115.598 115.700 -0.026 0.000 2.400 318 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 318 S C 0.968 175.335 174.600 -0.388 0.000 1.025 318 S CA 1.041 59.101 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 1.026 121.352 120.300 0.045 0.000 2.502 319 Y HA 0.195 4.745 4.550 -0.000 0.000 0.295 319 Y C 1.869 177.798 175.900 0.048 0.000 1.193 319 Y CA 0.111 58.240 58.100 0.047 0.000 1.295 319 Y CB 0.120 38.605 38.460 0.042 0.000 1.059 319 Y HN 0.039 nan 8.280 nan 0.000 0.514 320 K N -0.091 120.371 120.400 0.103 0.000 2.334 320 K HA 0.094 4.414 4.320 -0.000 0.000 0.195 320 K C 1.888 178.532 176.600 0.073 0.000 1.045 320 K CA 0.309 56.655 56.287 0.098 0.000 1.004 320 K CB 0.260 32.805 32.500 0.074 0.000 0.837 320 K HN 0.330 nan 8.250 nan 0.000 0.510 321 R N 0.364 120.878 120.500 0.023 0.000 2.087 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 321 R C 0.195 176.505 176.300 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 2.423 123.641 121.223 -0.009 0.000 2.384 322 L HA 0.273 4.613 4.340 -0.000 0.000 0.258 322 L C -0.831 176.101 176.870 0.104 0.000 1.266 322 L CA 0.374 55.229 54.840 0.024 0.000 1.162 322 L CB 0.469 42.500 42.059 -0.047 0.000 1.375 322 L HN -0.007 nan 8.230 nan 0.000 0.420 323 V N 3.240 123.215 119.914 0.102 0.000 3.048 323 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 323 V C -2.307 173.847 176.094 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 0.323 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 64.566 63.100 0.049 0.000 0.767 324 P CB 0.335 32.064 31.700 0.049 0.000 0.770 325 G N 2.296 111.093 108.800 -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 -0.553 174.278 174.900 -0.116 0.000 0.867 325 G CA -0.530 44.541 45.100 -0.048 0.000 1.246 325 G HN 0.275 nan 8.290 nan 0.000 0.489 326 Y N 3.134 123.380 120.300 -0.090 0.000 2.627 326 Y HA 0.315 4.865 4.550 -0.000 0.000 0.360 326 Y C 0.904 176.750 175.900 -0.091 0.000 1.194 326 Y CA 1.044 59.088 58.100 -0.094 0.000 1.283 326 Y CB -1.128 37.298 38.460 -0.057 0.000 1.229 326 Y HN 0.476 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 0.040 176.654 176.600 0.023 0.000 1.248 327 E CA 0.073 56.445 56.400 -0.046 0.000 0.691 327 E CB -1.116 28.558 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 0.358 4.678 4.320 -0.000 0.000 0.255 328 A C -1.962 175.644 177.584 0.037 0.000 1.096 328 A CA -1.040 51.029 52.037 0.053 0.000 0.778 328 A CB 0.181 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 0.053 nan 4.420 nan 0.000 0.238 329 P C 0.400 177.723 177.300 0.038 0.000 1.729 329 P CA 0.419 63.531 63.100 0.019 0.000 1.055 329 P CB -0.474 31.212 31.700 -0.023 0.000 1.980 330 I N -3.561 117.044 120.570 0.058 0.000 4.139 330 I HA 0.251 4.421 4.170 -0.000 0.000 0.335 330 I C 0.063 176.236 176.117 0.092 0.000 1.327 330 I CA -0.141 61.208 61.300 0.081 0.000 1.112 330 I CB 0.038 38.087 38.000 0.082 0.000 1.058 330 I HN -0.124 nan 8.210 nan 0.000 0.396 331 N N 3.470 122.220 118.700 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 -0.086 53.016 53.050 0.088 0.000 0.947 331 N CB 2.006 40.536 38.487 0.072 0.000 1.111 331 N HN 0.321 nan 8.380 nan 0.000 0.497 332 L N 3.047 124.338 121.223 0.114 0.000 2.544 332 L HA 0.060 4.400 4.340 -0.000 0.000 0.240 332 L C 0.248 177.196 176.870 0.129 0.000 1.421 332 L CA -0.256 54.661 54.840 0.129 0.000 1.206 332 L CB -0.851 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 -2.120 117.884 119.914 0.149 0.000 3.188 333 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 333 V C -0.795 175.446 176.094 0.245 0.000 1.232 333 V CA -1.142 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 0.419 120.756 120.300 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 1.926 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 0.438 116.216 115.700 0.131 0.000 2.636 335 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 335 S C -0.639 174.019 174.600 0.097 0.000 1.147 335 S CA -0.724 57.515 58.200 0.065 0.000 0.815 335 S CB 1.799 65.023 63.200 0.040 0.000 1.119 335 S HN 0.900 nan 8.310 nan 0.000 0.470 336 Q N -0.273 119.572 119.800 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 0.030 0.000 0.951 336 Q CB 0.314 29.041 28.738 -0.018 0.000 1.114 336 Q HN 0.372 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 -0.816 29.504 30.300 0.034 0.000 0.911 337 R HN 0.149 nan 8.270 nan 0.000 0.451 338 N N 1.869 120.589 118.700 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 0.194 53.263 53.050 0.033 0.000 0.889 338 N CB 0.547 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 0.558 121.068 120.500 0.017 0.000 2.300 339 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 339 R C 1.026 177.325 176.300 -0.002 0.000 0.920 339 R CA 0.330 56.430 56.100 -0.001 0.000 1.046 339 R CB 0.257 30.563 30.300 0.010 0.000 0.984 339 R HN 0.577 nan 8.270 nan 0.000 0.493 340 S N -0.677 115.030 115.700 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 -0.477 57.733 58.200 0.016 0.000 0.919 340 S CB 0.611 63.815 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 1.307 178.943 177.584 0.088 0.000 1.165 341 A CA -0.661 51.419 52.037 0.073 0.000 0.821 341 A CB 0.047 19.096 19.000 0.081 0.000 1.102 341 A HN 0.433 nan 8.150 nan 0.000 0.500 342 C N 1.425 120.810 119.300 0.142 0.000 2.401 342 C HA -0.003 4.457 4.460 -0.000 0.000 0.276 342 C C 1.108 176.276 174.990 0.297 0.000 1.233 342 C CA 0.808 59.956 59.018 0.218 0.000 1.753 342 C CB -0.902 27.045 27.740 0.346 0.000 2.029 342 C HN 0.558 nan 8.230 nan 0.000 0.478 343 V N 0.817 120.890 119.914 0.265 0.000 2.495 343 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 343 V C -0.149 176.047 176.094 0.170 0.000 1.031 343 V CA -0.446 61.998 62.300 0.239 0.000 0.871 343 V CB 1.557 33.511 31.823 0.218 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 -0.813 55.323 56.100 0.060 0.000 0.887 344 R CB 1.722 32.017 30.300 -0.009 0.000 1.180 344 R HN 0.604 nan 8.270 nan 0.000 0.450 345 I N 6.133 126.745 120.570 0.071 0.000 2.306 345 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 345 I C -2.118 174.013 176.117 0.024 0.000 1.036 345 I CA -2.484 58.843 61.300 0.045 0.000 1.221 345 I CB 1.436 39.467 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 -0.170 177.146 177.300 0.027 0.000 1.193 346 P CA 0.022 63.156 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 3.184 123.765 120.570 0.020 0.000 2.389 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 347 I C 1.243 177.365 176.117 0.008 0.000 1.117 347 I CA 0.553 61.856 61.300 0.004 0.000 1.317 347 I CB 0.083 38.084 38.000 0.002 0.000 1.431 347 I HN 0.446 nan 8.210 nan 0.000 0.521 348 T N 1.074 115.631 114.554 0.005 0.000 3.040 348 T HA 0.480 4.830 4.350 -0.000 0.000 0.266 348 T C 0.907 175.597 174.700 -0.017 0.000 1.005 348 T CA 0.057 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 -0.043 174.864 174.900 0.011 0.000 1.251 349 G CA -0.262 44.838 45.100 -0.001 0.000 0.917 349 G HN 1.355 nan 8.290 nan 0.000 0.580 350 S N 1.776 117.455 115.700 -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 -0.058 58.090 58.200 -0.087 0.000 1.055 350 S CB 2.261 65.453 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 -0.316 0.000 1.133 351 P CA -0.057 62.642 63.100 -0.669 0.000 1.549 351 P CB 0.575 31.989 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 1.776 178.430 176.600 0.088 0.000 1.045 352 K CA 1.196 57.482 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 0.624 178.197 177.584 -0.018 0.000 1.188 353 A CA -0.065 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 56.514 56.287 0.022 0.000 0.995 354 K CB 0.019 32.589 32.500 0.116 0.000 0.938 354 K HN 0.646 nan 8.250 nan 0.000 0.475 355 R N 2.608 123.106 120.500 -0.003 0.000 2.728 355 R HA 0.482 4.822 4.340 -0.000 0.000 0.274 355 R C -1.498 174.776 176.300 -0.044 0.000 1.030 355 R CA -1.120 54.956 56.100 -0.039 0.000 0.876 355 R CB 0.189 30.479 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 -0.527 54.253 54.840 -0.100 0.000 0.816 356 L CB 1.830 43.812 42.059 -0.129 0.000 1.278 356 L HN 0.817 nan 8.230 nan 0.000 0.431 357 E N 2.677 122.789 120.200 -0.146 0.000 2.145 357 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 357 E C -1.755 174.829 176.600 -0.026 0.000 0.883 357 E CA -0.567 55.654 56.400 -0.298 0.000 0.748 357 E CB 1.015 30.362 29.700 -0.589 0.000 1.140 357 E HN 0.747 nan 8.360 nan 0.000 0.417 358 F N 5.321 125.201 119.950 -0.118 0.000 2.404 358 F HA 0.268 4.795 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 -0.487 57.515 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 1.846 122.268 120.500 -0.131 0.000 2.210 359 R HA -0.038 4.302 4.340 -0.000 0.000 0.203 359 R C 2.039 178.231 176.300 -0.179 0.000 1.010 359 R CA 0.779 56.757 56.100 -0.204 0.000 1.008 359 R CB -0.005 30.121 30.300 -0.290 0.000 0.923 359 R HN 0.527 nan 8.270 nan 0.000 0.469 360 S N 1.096 116.493 115.700 -0.505 0.000 2.382 360 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 360 S C -1.736 172.693 174.600 -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 0.160 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 0.152 63.224 63.100 -0.048 0.000 0.788 361 P CB 0.348 32.099 31.700 0.085 0.000 0.926 362 D N -2.447 118.001 120.400 0.079 0.000 2.592 362 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 362 D C -0.673 175.716 176.300 0.149 0.000 1.132 362 D CA -0.765 53.296 54.000 0.100 0.000 0.996 362 D CB 0.254 41.089 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 0.806 175.493 174.600 0.146 0.000 1.019 363 S CA -0.163 58.142 58.200 0.175 0.000 1.045 363 S CB -0.748 62.586 63.200 0.223 0.000 0.784 363 S HN 0.525 nan 8.310 nan 0.000 0.453 364 S N -0.048 115.734 115.700 0.138 0.000 2.631 364 S HA 0.442 4.912 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 58.339 58.200 0.120 0.000 0.920 364 S CB 0.166 63.425 63.200 0.098 0.000 0.776 364 S HN 0.610 nan 8.310 nan 0.000 0.517 365 G N 1.157 110.039 108.800 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 1.447 120.268 118.700 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 -1.947 51.165 53.050 0.103 0.000 0.938 366 N CB 2.624 41.238 38.487 0.212 0.000 1.144 366 N HN 0.005 nan 8.380 nan 0.000 0.500 367 P HA -0.114 nan 4.420 nan 0.000 0.220 367 P C 0.797 177.548 177.300 -0.915 0.000 1.148 367 P CA 1.165 63.782 63.100 -0.806 0.000 0.803 367 P CB 0.204 31.330 31.700 -0.956 0.000 0.782 368 Y N 0.211 120.276 120.300 -0.392 0.000 2.163 368 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 368 Y C 2.766 178.514 175.900 -0.255 0.000 1.136 368 Y CA 0.866 58.791 58.100 -0.291 0.000 1.147 368 Y CB -1.201 37.144 38.460 -0.191 0.000 0.987 368 Y HN -0.208 nan 8.280 nan 0.000 0.509 369 L N -0.896 120.284 121.223 -0.072 0.000 2.109 369 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 369 L C 2.693 179.533 176.870 -0.051 0.000 1.086 369 L CA 0.849 55.592 54.840 -0.161 0.000 0.760 369 L CB -0.875 41.039 42.059 -0.241 0.000 0.910 369 L HN 0.223 nan 8.230 nan 0.000 0.437 370 A N 0.373 123.204 122.820 0.017 0.000 1.858 370 A HA -0.183 4.137 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 1.372 53.527 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 0.367 120.285 119.950 -0.054 0.000 2.134 371 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 371 F C 2.927 178.610 175.800 -0.194 0.000 1.097 371 F CA 0.875 58.683 58.000 -0.320 0.000 1.264 371 F CB -0.270 38.277 39.000 -0.755 0.000 1.001 371 F HN 0.191 nan 8.300 nan 0.000 0.479 372 S N 0.415 116.172 115.700 0.096 0.000 2.356 372 S HA -0.199 4.271 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 1.083 59.358 58.200 0.126 0.000 1.005 372 S CB -0.553 62.665 63.200 0.030 0.000 0.867 372 S HN 0.388 nan 8.310 nan 0.000 0.449 373 A N 1.291 124.202 122.820 0.152 0.000 1.933 373 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 373 A C 2.141 179.810 177.584 0.143 0.000 1.175 373 A CA 1.430 53.443 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 -0.931 118.829 119.600 0.265 0.000 2.132 374 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 374 M C 2.242 178.693 176.300 0.252 0.000 1.065 374 M CA 1.266 56.749 55.300 0.306 0.000 1.122 374 M CB -0.322 32.598 32.600 0.533 0.000 1.365 374 M HN 0.467 nan 8.290 nan 0.000 0.411 375 L N 0.172 121.609 121.223 0.357 0.000 2.017 375 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 375 L C 2.464 179.396 176.870 0.104 0.000 1.073 375 L CA 1.413 56.437 54.840 0.307 0.000 0.745 375 L CB -0.223 42.057 42.059 0.369 0.000 0.894 375 L HN 0.369 nan 8.230 nan 0.000 0.432 376 M N -0.524 119.153 119.600 0.127 0.000 2.159 376 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 376 M C 2.450 178.829 176.300 0.133 0.000 1.063 376 M CA 1.797 57.160 55.300 0.105 0.000 1.110 376 M CB -1.633 30.958 32.600 -0.016 0.000 1.374 376 M HN 0.315 nan 8.290 nan 0.000 0.411 377 A N 0.209 123.098 122.820 0.115 0.000 1.898 377 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 377 A C 2.476 179.961 177.584 -0.164 0.000 1.181 377 A CA 1.896 53.916 52.037 -0.029 0.000 0.620 377 A CB -1.384 17.590 19.000 -0.043 0.000 0.819 377 A HN 0.502 nan 8.150 nan 0.000 0.442 378 G N -0.287 108.227 108.800 -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 1.533 176.114 174.900 -0.531 0.000 1.162 378 G CA 0.937 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 0.278 121.354 121.223 -0.245 0.000 2.093 379 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 379 L C 2.461 179.353 176.870 0.037 0.000 1.085 379 L CA 1.400 56.234 54.840 -0.011 0.000 0.755 379 L CB -0.313 41.828 42.059 0.136 0.000 0.904 379 L HN 0.221 nan 8.230 nan 0.000 0.435 380 D N 0.016 120.448 120.400 0.053 0.000 2.178 380 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 380 D C 2.131 178.459 176.300 0.046 0.000 0.974 380 D CA 1.186 55.245 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 0.091 108.891 108.800 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 -0.037 0.000 1.154 381 G CA 0.407 45.489 45.100 -0.029 0.000 0.784 381 G HN 0.323 nan 8.290 nan 0.000 0.538 382 I N 0.100 120.672 120.570 0.002 0.000 2.233 382 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 382 I C 2.785 178.862 176.117 -0.067 0.000 1.093 382 I CA 0.965 62.278 61.300 0.023 0.000 1.380 382 I CB -0.130 37.923 38.000 0.088 0.000 1.067 382 I HN 0.068 nan 8.210 nan 0.000 0.413 383 K N 0.653 121.034 120.400 -0.030 0.000 2.057 383 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 383 K C 1.210 177.766 176.600 -0.074 0.000 1.049 383 K CA 1.145 57.413 56.287 -0.031 0.000 0.931 383 K CB -0.153 32.358 32.500 0.019 0.000 0.714 383 K HN 0.335 nan 8.250 nan 0.000 0.440 384 N N 1.091 119.737 118.700 -0.090 0.000 2.268 384 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 384 N C -0.676 174.706 175.510 -0.212 0.000 1.124 384 N CA 0.176 53.156 53.050 -0.117 0.000 0.838 384 N CB 0.608 39.047 38.487 -0.081 0.000 0.994 384 N HN 0.086 nan 8.380 nan 0.000 0.489 385 K N 0.852 121.034 120.400 -0.363 0.000 3.078 385 K HA -0.177 4.143 4.320 -0.000 0.000 0.261 385 K C -0.316 176.020 176.600 -0.441 0.000 0.947 385 K CA 0.417 56.237 56.287 -0.778 0.000 0.702 385 K CB -1.505 30.643 32.500 -0.587 0.000 1.318 385 K HN 0.373 nan 8.250 nan 0.000 0.473 386 I N 1.942 122.373 120.570 -0.232 0.000 2.662 386 I HA -0.062 4.108 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 0.445 61.675 61.300 -0.117 0.000 1.415 386 I CB 0.289 38.194 38.000 -0.159 0.000 1.385 386 I HN 0.070 nan 8.210 nan 0.000 0.552 387 E N 8.791 129.003 120.200 0.020 0.000 2.167 387 E HA 0.314 4.664 4.350 -0.000 0.000 0.284 387 E C -2.061 174.543 176.600 0.006 0.000 1.016 387 E CA -1.734 54.700 56.400 0.056 0.000 0.817 387 E CB 0.967 30.697 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 -0.360 62.742 63.100 0.003 0.000 0.786 388 P CB 0.809 32.430 31.700 -0.131 0.000 0.927 389 Q N 1.573 121.427 119.800 0.091 0.000 2.474 389 Q HA 0.332 4.672 4.340 -0.000 0.000 0.256 389 Q C -0.093 175.974 176.000 0.112 0.000 1.048 389 Q CA -0.724 55.125 55.803 0.077 0.000 0.922 389 Q CB 0.041 28.811 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 0.167 4.487 4.320 -0.000 0.000 0.239 390 A C -1.814 175.664 177.584 -0.177 0.000 1.043 390 A CA -0.809 51.182 52.037 -0.076 0.000 0.756 390 A CB -0.731 18.209 19.000 -0.099 0.000 0.963 390 A HN 0.716 nan 8.150 nan 0.000 0.511 391 P HA 0.251 nan 4.420 nan 0.000 0.270 391 P C -0.780 176.288 177.300 -0.386 0.000 1.223 391 P CA -0.066 62.601 63.100 -0.722 0.000 0.785 391 P CB 0.725 31.535 31.700 -1.483 0.000 0.923 392 V N 2.348 122.122 119.914 -0.233 0.000 2.443 392 V HA 0.170 4.290 4.120 -0.000 0.000 0.293 392 V C 0.488 176.550 176.094 -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 2.073 122.454 120.400 -0.032 0.000 2.379 393 D HA 0.118 4.758 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 0.232 176.846 176.600 0.024 0.000 1.011 394 K CA -0.335 55.958 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 4.572 4.640 -0.000 0.000 0.254 395 D C 0.951 177.295 176.300 0.073 0.000 1.204 395 D CA 0.317 54.351 54.000 0.058 0.000 0.896 395 D CB 0.656 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 4.436 125.709 121.223 0.083 0.000 2.191 396 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 396 L C 2.157 179.121 176.870 0.157 0.000 1.103 396 L CA 0.817 55.711 54.840 0.091 0.000 0.769 396 L CB -0.304 41.799 42.059 0.073 0.000 0.908 396 L HN 0.622 nan 8.230 nan 0.000 0.438 397 Y N 1.514 121.818 120.300 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 0.797 58.899 58.100 0.004 0.000 1.123 397 Y CB 0.253 38.712 38.460 -0.003 0.000 0.980 397 Y HN 0.225 nan 8.280 nan 0.000 0.493 398 E N 1.859 122.060 120.200 0.002 0.000 1.924 398 E HA 0.232 4.582 4.350 -0.000 0.000 0.261 398 E C -1.599 174.986 176.600 -0.025 0.000 1.088 398 E CA -0.137 56.201 56.400 -0.103 0.000 0.909 398 E CB 0.629 30.246 29.700 -0.139 0.000 1.112 398 E HN 0.227 nan 8.360 nan 0.000 0.425 399 L N 3.665 124.885 121.223 -0.005 0.000 2.408 399 L HA 0.393 4.733 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 2.161 44.236 42.059 0.028 0.000 1.303 399 L HN 0.227 nan 8.230 nan 0.000 0.411 400 P HA 0.091 nan 4.420 nan 0.000 0.258 400 P C -2.273 175.030 177.300 0.005 0.000 1.187 400 P CA -0.846 62.252 63.100 -0.003 0.000 0.767 400 P CB 0.280 31.978 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 1.571 64.679 63.100 0.014 0.000 0.858 401 P CB 0.060 31.767 31.700 0.011 0.000 0.783 402 E N -0.680 119.526 120.200 0.010 0.000 2.170 402 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 402 E C 1.909 178.516 176.600 0.011 0.000 0.981 402 E CA 0.604 57.011 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 -0.356 119.849 120.200 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 56.986 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 0.564 123.397 122.820 0.021 0.000 2.123 404 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 404 A C 2.131 179.735 177.584 0.033 0.000 1.152 404 A CA 0.855 52.910 52.037 0.031 0.000 0.728 404 A CB -0.118 18.905 19.000 0.039 0.000 0.814 404 A HN 0.308 nan 8.150 nan 0.000 0.464 405 A N 0.364 123.201 122.820 0.028 0.000 2.206 405 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 405 A C 2.076 179.676 177.584 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 -0.725 114.989 115.700 0.024 0.000 2.575 406 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 406 S C 0.327 174.944 174.600 0.029 0.000 0.966 406 S CA -0.237 57.976 58.200 0.023 0.000 0.911 406 S CB -0.177 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 3.625 124.216 120.570 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 -2.787 58.539 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 32.458 31.700 0.059 0.000 0.881 409 Q N 0.569 120.411 119.800 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 55.357 55.803 0.083 0.000 0.877 409 Q CB 1.095 29.878 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 0.449 4.799 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 -1.479 60.707 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 0.897 178.280 177.300 0.140 0.000 1.215 411 P CA -0.323 62.836 63.100 0.099 0.000 0.780 411 P CB 0.354 32.091 31.700 0.061 0.000 0.898 412 T N -2.460 112.126 114.554 0.053 0.000 3.105 412 T HA 0.275 4.625 4.350 -0.000 0.000 0.253 412 T C 0.292 174.922 174.700 -0.116 0.000 1.047 412 T CA 0.003 62.160 62.100 0.095 0.000 0.944 412 T CB -0.131 68.786 68.868 0.082 0.000 1.016 412 T HN 0.311 nan 8.240 nan 0.000 0.544 413 Q N -0.170 119.337 119.800 -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 -0.764 54.635 55.803 -0.674 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 1.684 122.383 121.223 -0.874 0.000 2.046 414 L HA -0.107 4.233 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 2.761 57.357 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 -1.575 114.024 115.700 -0.169 0.000 2.400 415 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 415 S C 1.696 176.248 174.600 -0.080 0.000 1.025 415 S CA 1.229 59.372 58.200 -0.096 0.000 0.993 415 S CB -0.751 62.403 63.200 -0.077 0.000 0.808 415 S HN 0.513 nan 8.310 nan 0.000 0.478 416 D N 1.877 122.205 120.400 -0.120 0.000 2.077 416 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 416 D C 2.399 178.682 176.300 -0.029 0.000 0.986 416 D CA 1.773 55.729 54.000 -0.074 0.000 0.829 416 D CB -0.808 39.931 40.800 -0.101 0.000 0.983 416 D HN 0.491 nan 8.370 nan 0.000 0.453 417 V N -0.430 119.463 119.914 -0.034 0.000 2.490 417 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 417 V C 2.179 178.310 176.094 0.063 0.000 1.061 417 V CA 1.040 63.374 62.300 0.057 0.000 1.064 417 V CB -0.540 31.370 31.823 0.146 0.000 0.670 417 V HN 0.057 nan 8.190 nan 0.000 0.461 418 I N 1.064 121.651 120.570 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 1.708 63.028 61.300 0.034 0.000 1.417 418 I CB -1.243 36.757 38.000 0.001 0.000 1.078 418 I HN 0.342 nan 8.210 nan 0.000 0.421 419 D N 0.705 121.123 120.400 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 0.885 54.908 54.000 0.039 0.000 0.829 419 D CB -0.107 40.705 40.800 0.021 0.000 0.961 419 D HN 0.193 nan 8.370 nan 0.000 0.460 420 R N 0.260 120.801 120.500 0.068 0.000 2.092 420 R HA -0.049 4.291 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 0.242 56.395 56.100 0.089 0.000 0.970 420 R CB -1.010 29.340 30.300 0.083 0.000 0.864 420 R HN 0.253 nan 8.270 nan 0.000 0.440 421 L N 1.617 122.923 121.223 0.138 0.000 2.056 421 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 421 L C 2.278 179.291 176.870 0.240 0.000 1.078 421 L CA 1.816 56.759 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 -0.611 119.694 120.200 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 1.137 57.658 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 0.309 123.238 122.820 0.182 0.000 1.970 423 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 423 A C 0.683 178.316 177.584 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 19.200 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 4.917 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 -0.471 53.592 54.000 0.106 0.000 0.973 424 D CB 0.336 41.218 40.800 0.137 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 0.363 175.578 175.328 -0.188 0.000 1.184 425 H CA -0.246 55.748 56.048 -0.089 0.000 1.013 425 H CB 0.198 29.895 29.762 -0.109 0.000 1.891 425 H HN 0.206 nan 8.280 nan 0.000 0.687 426 E N 1.704 121.824 120.200 -0.132 0.000 2.153 426 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 426 E C 1.768 178.325 176.600 -0.072 0.000 0.988 426 E CA 1.608 57.953 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 0.778 nan 8.360 nan 0.000 0.466 427 Y N -1.503 118.695 120.300 -0.171 0.000 2.333 427 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 427 Y C 1.578 177.331 175.900 -0.247 0.000 1.144 427 Y CA 0.386 58.350 58.100 -0.226 0.000 1.228 427 Y CB -0.277 37.907 38.460 -0.459 0.000 0.985 427 Y HN -0.043 nan 8.280 nan 0.000 0.542 428 L N 1.133 121.807 121.223 -0.915 0.000 2.131 428 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 428 L C 2.524 179.196 176.870 -0.329 0.000 1.087 428 L CA 2.202 56.536 54.840 -0.843 0.000 0.767 428 L CB -1.611 39.742 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 0.741 175.349 174.700 -0.153 0.000 1.147 429 T CA -0.244 61.795 62.100 -0.101 0.000 1.064 429 T CB -0.298 68.555 68.868 -0.024 0.000 0.949 429 T HN 0.092 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 0.297 29.839 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 0.955 175.758 174.900 -0.162 0.000 0.982 431 G CA 0.729 45.702 45.100 -0.211 0.000 0.670 431 G HN 1.219 nan 8.290 nan 0.000 0.533 432 G N -2.358 106.344 108.800 -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 46.223 45.100 -0.114 0.000 0.698 432 G HN 1.466 nan 8.290 nan 0.000 0.521 433 V N -1.104 118.697 119.914 -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 -0.403 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 -0.302 119.487 119.950 -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 -0.626 57.216 58.000 -0.263 0.000 0.965 434 F CB 1.755 40.557 39.000 -0.330 0.000 1.192 434 F HN -0.038 nan 8.300 nan 0.000 0.476 435 T N -1.666 112.898 114.554 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 1.363 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 1.157 119.879 118.700 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 1.548 54.621 53.050 0.039 0.000 0.862 436 N CB -0.472 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 0.780 121.193 120.400 0.022 0.000 2.092 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 437 D C 1.993 178.320 176.300 0.045 0.000 0.994 437 D CA 0.700 54.718 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 0.353 121.591 121.223 0.025 0.000 2.042 438 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 438 L C 2.231 179.202 176.870 0.168 0.000 1.076 438 L CA 1.579 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 -0.558 120.087 120.570 0.126 0.000 2.226 439 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 439 I C 2.352 178.529 176.117 0.101 0.000 1.100 439 I CA 1.490 62.858 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 0.075 120.307 120.200 0.053 0.000 2.106 440 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 440 E C 2.116 178.798 176.600 0.135 0.000 0.984 440 E CA 1.611 58.053 56.400 0.069 0.000 0.806 440 E CB -0.049 29.683 29.700 0.053 0.000 0.750 440 E HN 0.433 nan 8.360 nan 0.000 0.458 441 T N 0.643 115.302 114.554 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 0.832 63.063 62.100 0.219 0.000 1.141 441 T CB -0.295 68.702 68.868 0.215 0.000 0.868 441 T HN 0.414 nan 8.240 nan 0.000 0.444 442 W N 1.705 123.069 121.300 0.106 0.000 2.355 442 W HA -0.106 4.554 4.660 -0.000 0.000 0.309 442 W C 1.834 178.399 176.519 0.077 0.000 1.206 442 W CA 0.948 58.345 57.345 0.086 0.000 1.284 442 W CB -0.465 29.035 29.460 0.067 0.000 1.145 442 W HN 0.231 nan 8.180 nan 0.000 0.502 443 I N 0.658 121.362 120.570 0.223 0.000 2.226 443 I HA -0.352 3.818 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 1.664 63.014 61.300 0.084 0.000 1.374 443 I CB -0.754 37.296 38.000 0.083 0.000 1.057 443 I HN -0.167 nan 8.210 nan 0.000 0.413 444 S N 0.457 116.206 115.700 0.082 0.000 2.368 444 S HA -0.167 4.303 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 1.186 59.420 58.200 0.056 0.000 0.988 444 S CB -0.436 62.814 63.200 0.083 0.000 0.838 444 S HN 0.383 nan 8.310 nan 0.000 0.462 445 F N 2.816 122.722 119.950 -0.073 0.000 2.069 445 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 445 F C 2.185 177.868 175.800 -0.196 0.000 1.113 445 F CA 1.471 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 0.426 120.804 120.400 -0.036 0.000 2.057 446 K HA -0.126 4.194 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 1.465 57.669 56.287 -0.137 0.000 0.931 446 K CB -0.591 31.765 32.500 -0.240 0.000 0.714 446 K HN 0.360 nan 8.250 nan 0.000 0.440 447 R N 0.884 121.324 120.500 -0.100 0.000 2.075 447 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 447 R C 2.273 178.512 176.300 -0.102 0.000 1.126 447 R CA 1.391 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 0.344 nan 8.270 nan 0.000 0.435 448 E N -0.110 120.011 120.200 -0.132 0.000 2.122 448 E HA -0.032 4.318 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 0.627 56.938 56.400 -0.148 0.000 0.820 448 E CB 0.166 29.785 29.700 -0.134 0.000 0.770 448 E HN 0.279 nan 8.360 nan 0.000 0.462 449 N N 0.422 118.919 118.700 -0.337 0.000 2.356 449 N HA 0.006 4.745 4.740 -0.000 0.000 0.178 449 N C 0.486 175.838 175.510 -0.262 0.000 1.075 449 N CA 0.563 53.376 53.050 -0.395 0.000 0.889 449 N CB 0.610 38.609 38.487 -0.812 0.000 0.999 449 N HN 0.198 nan 8.380 nan 0.000 0.464 450 E N 0.064 120.145 120.200 -0.198 0.000 2.676 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.222 450 E C 0.433 176.982 176.600 -0.085 0.000 0.968 450 E CA -0.192 56.135 56.400 -0.121 0.000 1.090 450 E CB 0.888 30.533 29.700 -0.092 0.000 1.066 450 E HN 0.072 nan 8.360 nan 0.000 0.496 451 E N 1.069 121.233 120.200 -0.060 0.000 2.994 451 E HA -0.295 4.055 4.350 -0.000 0.000 0.250 451 E C -1.178 175.396 176.600 -0.043 0.000 1.050 451 E CA 2.498 58.869 56.400 -0.048 0.000 1.712 451 E CB -1.256 28.412 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 1.862 64.933 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 -0.408 119.485 119.914 -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 0.787 119.488 118.700 0.002 0.000 2.223 454 N HA -0.150 4.590 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 1.788 54.845 53.050 0.010 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 -2.978 117.599 120.570 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 0.241 61.551 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 -0.093 nan 8.210 nan 0.000 0.464 456 R N 2.723 123.250 120.500 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 0.392 30.720 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 -0.816 176.673 177.300 0.314 0.000 1.193 457 P CA 0.197 63.449 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 4.280 123.484 119.070 0.223 0.000 2.525 458 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 458 H C -1.451 174.073 175.328 0.325 0.000 1.109 458 H CA -1.718 54.458 56.048 0.213 0.000 1.352 458 H CB 0.965 30.824 29.762 0.163 0.000 1.461 458 H HN 0.325 nan 8.280 nan 0.000 0.533 459 P HA -0.222 nan 4.420 nan 0.000 0.216 459 P C 0.727 178.324 177.300 0.494 0.000 1.150 459 P CA 1.244 64.535 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 0.651 121.264 120.300 0.522 0.000 2.497 460 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 460 Y C 1.932 177.890 175.900 0.096 0.000 1.137 460 Y CA 1.222 59.458 58.100 0.226 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 -1.284 119.049 120.200 0.222 0.000 2.268 461 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 461 E C 1.602 178.133 176.600 -0.115 0.000 0.995 461 E CA 0.936 57.365 56.400 0.048 0.000 0.836 461 E CB -0.251 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 0.525 120.497 119.950 0.036 0.000 2.234 462 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 462 F C 2.379 178.143 175.800 -0.059 0.000 1.089 462 F CA 0.717 58.754 58.000 0.061 0.000 1.343 462 F CB -0.154 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 -0.179 122.599 122.820 -0.069 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 1.390 53.274 52.037 -0.255 0.000 0.620 463 A CB -0.838 17.850 19.000 -0.520 0.000 0.819 463 A HN 0.258 nan 8.150 nan 0.000 0.442 464 L N -2.235 118.629 121.223 -0.598 0.000 2.072 464 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 464 L C 1.576 178.045 176.870 -0.669 0.000 1.079 464 L CA 1.771 56.133 54.840 -0.796 0.000 0.752 464 L CB -0.692 40.569 42.059 -1.330 0.000 0.906 464 L HN 0.555 nan 8.230 nan 0.000 0.436 465 Y N -4.559 115.679 120.300 -0.103 0.000 2.527 465 Y HA 0.106 4.656 4.550 -0.000 0.000 0.247 465 Y C 1.749 177.601 175.900 -0.081 0.000 1.138 465 Y CA -1.096 56.942 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 1.785 122.074 120.300 -0.018 0.000 2.256 466 Y HA -0.236 4.314 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 1.929 60.036 58.100 0.011 0.000 1.203 466 Y CB 0.060 38.572 38.460 0.087 0.000 0.980 466 Y HN 0.035 nan 8.280 nan 0.000 0.530 467 D N 0.006 120.492 120.400 0.145 0.000 2.340 467 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 467 D C 1.020 177.332 176.300 0.019 0.000 1.039 467 D CA 0.716 54.766 54.000 0.083 0.000 0.866 467 D CB -0.713 40.147 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 -0.743 173.853 174.600 -0.008 0.000 1.342 501 S CA -0.213 57.982 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 1.317 64.415 63.100 -0.004 0.000 0.769 502 P CB -0.844 30.855 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 -0.063 0.000 1.928 503 G HN 0.399 nan 8.290 nan 0.000 0.804 504 N N 0.949 119.460 118.700 -0.315 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 2.508 55.355 53.050 -0.339 0.000 0.847 504 N CB -0.268 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 0.691 120.913 120.200 0.036 0.000 2.536 602 E HA 0.419 4.769 4.350 -0.000 0.000 0.220 602 E C 0.550 177.137 176.600 -0.021 0.000 0.876 602 E CA -0.162 56.242 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 -0.079 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543