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 3nnk_1_S DATA FIRST_RESID 2 DATA SEQUENCE DITQFSQLNP PSRLLMGPGP INADPRVLRA MSSQLIGQYD PAMTHYMNEV DATA SEQUENCE MALYRGVFRT ENRWTMLVDG TSRAGIEAIL VSAIRPGDKV LVPVFGRFGH DATA SEQUENCE LLCEIARRCR AEVHTIEVPW GEVFTPDQVE DAVKRIRPRL LLTVQGDTST DATA SEQUENCE TMLQPLAELG EICRRYDALF YTDATASLGG NPLETDVWGL DAVSAGMQXC DATA SEQUENCE LGGPSGTSPI TLSARMEEAI RRRKCVEEGI RTDAHRDGDE EMIYSNYFDL DATA SEQUENCE GMVMDYWGPE RLNHHTEATT ALFGARECAR LILQEGLDYG IARHKLHGDA DATA SEQUENCE LVKGIQAMGL ETFGDLKHKM NNVLGVVIPQ GINGDQARKL MLEDFGIEIG DATA SEQUENCE TSFGPLHGKV WRIGTMGYNA RKDCVMTTLS ALEAVLNYLK FPTTQGAAMQ DATA SEQUENCE AAWDHYRSER 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.444 176.300 0.240 0.000 2.045 2 D CA 0.000 54.068 54.000 0.113 0.000 0.868 2 D CB 0.000 40.828 40.800 0.046 0.000 0.688 3 I N -0.158 120.564 120.570 0.253 0.000 2.286 3 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 3 I C 2.741 179.009 176.117 0.251 0.000 1.115 3 I CA 3.479 64.965 61.300 0.309 0.000 1.392 3 I CB -0.186 37.896 38.000 0.138 0.000 1.065 3 I HN 0.741 nan 8.210 nan 0.000 0.418 4 T N -0.673 113.956 114.554 0.125 0.000 2.962 4 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 4 T C 1.530 176.250 174.700 0.034 0.000 1.088 4 T CA 1.203 63.346 62.100 0.071 0.000 1.127 4 T CB -0.662 68.228 68.868 0.036 0.000 0.883 4 T HN 0.725 nan 8.240 nan 0.000 0.493 5 Q N 0.041 119.823 119.800 -0.030 0.000 2.320 5 Q HA 0.235 4.575 4.340 -0.000 0.000 0.201 5 Q C -0.373 175.467 176.000 -0.267 0.000 0.910 5 Q CA -0.283 55.429 55.803 -0.151 0.000 0.946 5 Q CB -0.387 28.224 28.738 -0.211 0.000 1.062 5 Q HN 0.498 nan 8.270 nan 0.000 0.503 6 F N 2.978 122.932 119.950 0.006 0.000 2.351 6 F HA 0.234 4.761 4.527 -0.000 0.000 0.362 6 F C 0.552 176.356 175.800 0.007 0.000 1.131 6 F CA -0.804 57.200 58.000 0.007 0.000 1.187 6 F CB 0.649 39.653 39.000 0.006 0.000 1.434 6 F HN 0.079 nan 8.300 nan 0.000 0.553 7 S N 1.760 117.532 115.700 0.119 0.000 2.661 7 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 7 S C -0.085 174.564 174.600 0.082 0.000 1.225 7 S CA -1.146 57.101 58.200 0.079 0.000 0.986 7 S CB 0.750 63.972 63.200 0.036 0.000 1.008 7 S HN 0.649 nan 8.310 nan 0.000 0.565 8 Q N 0.163 119.996 119.800 0.056 0.000 2.474 8 Q HA 0.227 4.567 4.340 -0.000 0.000 0.256 8 Q C -0.354 175.674 176.000 0.046 0.000 1.048 8 Q CA -0.675 55.156 55.803 0.047 0.000 0.922 8 Q CB 0.182 28.940 28.738 0.034 0.000 1.288 8 Q HN 0.610 nan 8.270 nan 0.000 0.484 9 L N 2.730 123.978 121.223 0.042 0.000 2.513 9 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 9 L C -0.367 176.523 176.870 0.032 0.000 1.187 9 L CA 1.130 55.994 54.840 0.040 0.000 0.895 9 L CB -0.132 41.949 42.059 0.036 0.000 1.147 9 L HN 1.076 nan 8.230 nan 0.000 0.483 10 N N 6.052 124.771 118.700 0.032 0.000 2.732 10 N HA 0.254 4.994 4.740 -0.000 0.000 0.235 10 N C -2.488 173.037 175.510 0.025 0.000 1.466 10 N CA -0.784 52.281 53.050 0.026 0.000 0.751 10 N CB 1.121 39.621 38.487 0.022 0.000 1.317 10 N HN 0.442 nan 8.380 nan 0.000 0.525 11 P HA 0.360 nan 4.420 nan 0.000 0.275 11 P C -2.518 174.797 177.300 0.024 0.000 1.227 11 P CA -0.674 62.443 63.100 0.028 0.000 0.781 11 P CB 0.333 32.052 31.700 0.031 0.000 0.906 12 P HA 0.072 nan 4.420 nan 0.000 0.272 12 P C -0.109 177.205 177.300 0.023 0.000 1.223 12 P CA -0.267 62.845 63.100 0.020 0.000 0.784 12 P CB 0.523 32.234 31.700 0.019 0.000 0.923 13 S N 2.002 117.714 115.700 0.020 0.000 2.516 13 S HA 0.180 4.650 4.470 -0.000 0.000 0.282 13 S C -0.101 174.515 174.600 0.026 0.000 1.286 13 S CA -0.383 57.831 58.200 0.024 0.000 1.066 13 S CB -0.552 62.660 63.200 0.021 0.000 0.884 13 S HN 0.248 nan 8.310 nan 0.000 0.491 14 R N 3.420 123.938 120.500 0.031 0.000 2.621 14 R HA 0.346 4.686 4.340 -0.000 0.000 0.284 14 R C -1.469 174.848 176.300 0.029 0.000 0.998 14 R CA -0.832 55.287 56.100 0.030 0.000 0.895 14 R CB 1.439 31.758 30.300 0.032 0.000 1.195 14 R HN 0.558 nan 8.270 nan 0.000 0.450 15 L N 4.420 125.654 121.223 0.018 0.000 2.288 15 L HA 0.359 4.699 4.340 -0.000 0.000 0.283 15 L C -0.677 176.191 176.870 -0.003 0.000 1.072 15 L CA -0.128 54.714 54.840 0.003 0.000 0.862 15 L CB 0.349 42.398 42.059 -0.017 0.000 1.245 15 L HN 0.491 nan 8.230 nan 0.000 0.432 16 L N 6.425 127.655 121.223 0.012 0.000 2.385 16 L HA 0.222 4.562 4.340 -0.000 0.000 0.285 16 L C 0.432 177.302 176.870 0.000 0.000 1.125 16 L CA 0.070 54.918 54.840 0.014 0.000 0.890 16 L CB 0.175 42.255 42.059 0.035 0.000 1.251 16 L HN 0.608 nan 8.230 nan 0.000 0.445 17 M N 2.286 121.874 119.600 -0.020 0.000 2.771 17 M HA 0.261 4.741 4.480 -0.000 0.000 0.341 17 M C 0.769 177.056 176.300 -0.021 0.000 1.226 17 M CA -0.127 55.154 55.300 -0.031 0.000 0.955 17 M CB 0.139 32.700 32.600 -0.065 0.000 1.318 17 M HN 0.529 nan 8.290 nan 0.000 0.514 18 G N 1.701 110.502 108.800 0.000 0.000 2.630 18 G HA2 0.467 4.427 3.960 -0.000 0.000 0.223 18 G HA3 0.467 4.427 3.960 -0.000 0.000 0.223 18 G C -2.084 172.837 174.900 0.035 0.000 1.434 18 G CA -0.422 44.685 45.100 0.012 0.000 1.057 18 G HN 0.174 nan 8.290 nan 0.000 0.570 19 P HA 0.300 nan 4.420 nan 0.000 0.263 19 P C 0.221 177.568 177.300 0.077 0.000 1.448 19 P CA 0.506 63.648 63.100 0.070 0.000 0.983 19 P CB 0.723 32.476 31.700 0.089 0.000 1.481 20 G N 1.345 110.188 108.800 0.072 0.000 2.525 20 G HA2 0.047 4.007 3.960 -0.000 0.000 0.685 20 G HA3 0.047 4.007 3.960 -0.000 0.000 0.685 20 G C -3.190 171.762 174.900 0.086 0.000 1.285 20 G CA -1.012 44.133 45.100 0.076 0.000 0.849 20 G HN -0.026 nan 8.290 nan 0.000 0.653 21 P HA 0.596 nan 4.420 nan 0.000 0.274 21 P C 0.016 177.355 177.300 0.065 0.000 1.231 21 P CA -0.349 62.794 63.100 0.071 0.000 0.790 21 P CB 1.213 32.954 31.700 0.069 0.000 0.951 22 I N -1.239 119.371 120.570 0.067 0.000 2.750 22 I HA 0.425 4.594 4.170 -0.000 0.000 0.308 22 I C -0.281 175.885 176.117 0.082 0.000 1.016 22 I CA -1.112 60.229 61.300 0.069 0.000 1.098 22 I CB 0.865 38.907 38.000 0.069 0.000 1.279 22 I HN 0.131 nan 8.210 nan 0.000 0.454 23 N N 3.232 121.988 118.700 0.093 0.000 2.219 23 N HA 0.259 4.999 4.740 -0.000 0.000 0.263 23 N C -0.203 175.386 175.510 0.131 0.000 1.269 23 N CA 0.713 53.835 53.050 0.120 0.000 0.831 23 N CB 0.362 38.950 38.487 0.169 0.000 1.059 23 N HN 0.891 nan 8.380 nan 0.000 0.475 24 A N 1.770 124.624 122.820 0.057 0.000 2.351 24 A HA 0.067 4.387 4.320 -0.000 0.000 0.257 24 A C 0.232 177.703 177.584 -0.189 0.000 1.087 24 A CA -0.467 51.562 52.037 -0.013 0.000 0.798 24 A CB 0.331 19.317 19.000 -0.023 0.000 1.033 24 A HN 0.685 nan 8.150 nan 0.000 0.488 25 D N 1.568 121.809 120.400 -0.265 0.000 2.390 25 D HA 0.141 4.781 4.640 -0.000 0.000 0.249 25 D C -1.547 174.496 176.300 -0.429 0.000 1.144 25 D CA -1.331 52.306 54.000 -0.605 0.000 0.880 25 D CB 1.138 41.767 40.800 -0.286 0.000 1.182 25 D HN 0.114 nan 8.370 nan 0.000 0.451 26 P HA -0.126 nan 4.420 nan 0.000 0.216 26 P C 1.012 178.219 177.300 -0.154 0.000 1.150 26 P CA 1.259 64.205 63.100 -0.256 0.000 0.843 26 P CB 0.289 31.858 31.700 -0.218 0.000 0.787 27 R N -0.945 119.465 120.500 -0.150 0.000 2.120 27 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 27 R C 2.094 178.352 176.300 -0.069 0.000 1.123 27 R CA 0.944 56.992 56.100 -0.088 0.000 0.975 27 R CB -1.340 28.919 30.300 -0.068 0.000 0.866 27 R HN 0.117 nan 8.270 nan 0.000 0.446 28 V N 0.681 120.550 119.914 -0.076 0.000 2.379 28 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 28 V C 2.115 178.197 176.094 -0.019 0.000 1.044 28 V CA 1.443 63.722 62.300 -0.034 0.000 1.036 28 V CB -0.360 31.448 31.823 -0.025 0.000 0.664 28 V HN 0.246 nan 8.190 nan 0.000 0.453 29 L N -0.546 120.652 121.223 -0.041 0.000 2.083 29 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 29 L C 2.803 179.665 176.870 -0.013 0.000 1.083 29 L CA 1.595 56.423 54.840 -0.021 0.000 0.752 29 L CB -0.514 41.524 42.059 -0.036 0.000 0.899 29 L HN 0.236 nan 8.230 nan 0.000 0.433 30 R N -0.258 120.223 120.500 -0.031 0.000 2.092 30 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 30 R C 2.392 178.674 176.300 -0.031 0.000 1.119 30 R CA 1.199 57.282 56.100 -0.029 0.000 0.970 30 R CB -0.421 29.855 30.300 -0.040 0.000 0.864 30 R HN 0.325 nan 8.270 nan 0.000 0.440 31 A N 0.840 123.639 122.820 -0.036 0.000 2.019 31 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 31 A C 2.059 179.656 177.584 0.023 0.000 1.164 31 A CA 1.169 53.173 52.037 -0.056 0.000 0.644 31 A CB -0.353 18.616 19.000 -0.052 0.000 0.805 31 A HN 0.211 nan 8.150 nan 0.000 0.449 32 M N 0.210 119.855 119.600 0.075 0.000 2.394 32 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 32 M C 1.989 178.364 176.300 0.124 0.000 1.073 32 M CA 1.376 56.760 55.300 0.140 0.000 1.111 32 M CB -0.079 32.575 32.600 0.090 0.000 1.401 32 M HN 0.607 nan 8.290 nan 0.000 0.448 33 S N -1.414 114.323 115.700 0.063 0.000 2.593 33 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 33 S C 0.804 175.430 174.600 0.043 0.000 0.966 33 S CA -0.424 57.805 58.200 0.049 0.000 0.914 33 S CB -0.165 63.047 63.200 0.021 0.000 0.776 33 S HN 0.257 nan 8.310 nan 0.000 0.523 34 S N 1.471 117.190 115.700 0.032 0.000 2.576 34 S HA 0.273 4.743 4.470 -0.000 0.000 0.276 34 S C -0.043 174.609 174.600 0.087 0.000 1.339 34 S CA -0.481 57.697 58.200 -0.037 0.000 1.039 34 S CB 0.642 63.664 63.200 -0.296 0.000 0.902 34 S HN 0.629 nan 8.310 nan 0.000 0.516 35 Q N 2.715 122.548 119.800 0.054 0.000 2.421 35 Q HA 0.390 4.730 4.340 -0.000 0.000 0.255 35 Q C -0.696 175.426 176.000 0.203 0.000 1.013 35 Q CA 0.319 56.186 55.803 0.106 0.000 0.895 35 Q CB 0.425 29.198 28.738 0.060 0.000 1.271 35 Q HN 0.668 nan 8.270 nan 0.000 0.460 36 L N 3.260 124.600 121.223 0.194 0.000 2.431 36 L HA 0.534 4.874 4.340 -0.000 0.000 0.260 36 L C 0.331 177.305 176.870 0.172 0.000 1.098 36 L CA -1.021 53.953 54.840 0.222 0.000 0.800 36 L CB 0.626 42.750 42.059 0.108 0.000 1.210 36 L HN 0.646 nan 8.230 nan 0.000 0.465 37 I N -1.909 118.760 120.570 0.164 0.000 3.145 37 I HA 0.641 4.811 4.170 -0.000 0.000 0.313 37 I C 0.206 176.359 176.117 0.059 0.000 1.122 37 I CA -0.680 60.690 61.300 0.117 0.000 0.987 37 I CB 1.159 39.251 38.000 0.154 0.000 1.236 37 I HN 0.562 nan 8.210 nan 0.000 0.453 38 G N 0.925 109.753 108.800 0.046 0.000 2.664 38 G HA2 0.059 4.019 3.960 -0.000 0.000 0.242 38 G HA3 0.059 4.019 3.960 -0.000 0.000 0.242 38 G C 0.345 175.225 174.900 -0.032 0.000 1.225 38 G CA -0.070 45.042 45.100 0.020 0.000 0.849 38 G HN 0.918 nan 8.290 nan 0.000 0.581 39 Q N -0.556 119.189 119.800 -0.091 0.000 2.084 39 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 39 Q C 0.758 176.484 176.000 -0.457 0.000 0.978 39 Q CA 1.433 57.057 55.803 -0.300 0.000 0.844 39 Q CB -0.065 28.439 28.738 -0.390 0.000 0.898 39 Q HN 0.692 nan 8.270 nan 0.000 0.426 40 Y N 0.376 120.681 120.300 0.007 0.000 2.681 40 Y HA 0.227 4.777 4.550 -0.000 0.000 0.267 40 Y C -0.264 175.634 175.900 -0.003 0.000 1.166 40 Y CA -0.790 57.307 58.100 -0.006 0.000 1.209 40 Y CB 0.428 38.891 38.460 0.005 0.000 1.161 40 Y HN 0.031 nan 8.280 nan 0.000 0.534 41 D N 1.879 122.333 120.400 0.090 0.000 2.493 41 D HA -0.038 4.602 4.640 -0.000 0.000 0.240 41 D C -1.716 174.615 176.300 0.051 0.000 1.142 41 D CA -0.983 53.058 54.000 0.067 0.000 0.872 41 D CB 1.694 42.530 40.800 0.060 0.000 1.173 41 D HN 0.089 nan 8.370 nan 0.000 0.467 42 P HA -0.145 nan 4.420 nan 0.000 0.218 42 P C 0.721 178.012 177.300 -0.014 0.000 1.146 42 P CA 1.256 64.359 63.100 0.006 0.000 0.813 42 P CB 0.194 31.882 31.700 -0.019 0.000 0.778 43 A N -1.488 121.325 122.820 -0.010 0.000 1.930 43 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 43 A C 2.156 179.763 177.584 0.037 0.000 1.176 43 A CA 1.476 53.486 52.037 -0.045 0.000 0.632 43 A CB -1.165 17.843 19.000 0.014 0.000 0.819 43 A HN 0.092 nan 8.150 nan 0.000 0.445 44 M N 0.930 120.589 119.600 0.098 0.000 2.099 44 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 44 M C 2.131 178.435 176.300 0.007 0.000 1.067 44 M CA 2.595 57.957 55.300 0.103 0.000 1.124 44 M CB -0.870 31.734 32.600 0.006 0.000 1.353 44 M HN 0.510 nan 8.290 nan 0.000 0.410 45 T N -2.818 111.719 114.554 -0.029 0.000 2.995 45 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 45 T C 1.999 176.696 174.700 -0.005 0.000 1.091 45 T CA 1.495 63.556 62.100 -0.065 0.000 1.128 45 T CB -0.938 67.917 68.868 -0.022 0.000 0.891 45 T HN 0.571 nan 8.240 nan 0.000 0.492 46 H N -0.083 118.930 119.070 -0.095 0.000 2.363 46 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 46 H C 1.781 177.068 175.328 -0.068 0.000 1.074 46 H CA 1.249 57.220 56.048 -0.128 0.000 1.354 46 H CB -0.207 29.408 29.762 -0.244 0.000 1.397 46 H HN 0.522 nan 8.280 nan 0.000 0.516 47 Y N 0.206 120.504 120.300 -0.005 0.000 2.293 47 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 47 Y C 2.984 178.880 175.900 -0.008 0.000 1.137 47 Y CA 0.628 58.722 58.100 -0.011 0.000 1.202 47 Y CB 0.032 38.567 38.460 0.126 0.000 0.990 47 Y HN 0.183 nan 8.280 nan 0.000 0.537 48 M N -0.142 119.499 119.600 0.069 0.000 2.086 48 M HA -0.262 4.218 4.480 -0.000 0.000 0.261 48 M C 1.667 178.064 176.300 0.162 0.000 1.067 48 M CA 1.887 57.169 55.300 -0.030 0.000 1.116 48 M CB -0.486 31.835 32.600 -0.465 0.000 1.348 48 M HN 0.308 nan 8.290 nan 0.000 0.407 49 N N -0.255 118.476 118.700 0.053 0.000 2.223 49 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 49 N C 1.533 177.062 175.510 0.032 0.000 1.016 49 N CA 0.972 54.054 53.050 0.054 0.000 0.863 49 N CB -0.028 38.453 38.487 -0.011 0.000 0.983 49 N HN 0.414 nan 8.380 nan 0.000 0.429 50 E N 0.404 120.585 120.200 -0.032 0.000 2.072 50 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 50 E C 2.016 178.680 176.600 0.107 0.000 0.985 50 E CA 0.746 57.141 56.400 -0.008 0.000 0.801 50 E CB 0.121 29.806 29.700 -0.023 0.000 0.750 50 E HN 0.139 nan 8.360 nan 0.000 0.452 51 V N 1.361 121.407 119.914 0.219 0.000 2.407 51 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 51 V C 2.265 178.577 176.094 0.363 0.000 1.055 51 V CA 1.627 64.132 62.300 0.341 0.000 1.049 51 V CB -0.382 31.734 31.823 0.489 0.000 0.662 51 V HN 0.321 nan 8.190 nan 0.000 0.455 52 M N -0.214 119.576 119.600 0.316 0.000 2.086 52 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 52 M C 2.424 178.814 176.300 0.151 0.000 1.067 52 M CA 2.263 57.697 55.300 0.225 0.000 1.116 52 M CB -0.638 32.086 32.600 0.205 0.000 1.348 52 M HN 0.388 nan 8.290 nan 0.000 0.407 53 A N 0.428 123.307 122.820 0.099 0.000 1.902 53 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 53 A C 2.125 179.730 177.584 0.035 0.000 1.181 53 A CA 1.394 53.458 52.037 0.046 0.000 0.623 53 A CB -0.900 18.109 19.000 0.015 0.000 0.818 53 A HN 0.432 nan 8.150 nan 0.000 0.443 54 L N -2.367 118.869 121.223 0.022 0.000 2.027 54 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 54 L C 2.468 179.265 176.870 -0.121 0.000 1.074 54 L CA 1.307 56.096 54.840 -0.085 0.000 0.745 54 L CB -0.518 41.440 42.059 -0.169 0.000 0.898 54 L HN 0.450 nan 8.230 nan 0.000 0.433 55 Y N -0.253 120.084 120.300 0.062 0.000 2.439 55 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 55 Y C 2.618 178.627 175.900 0.183 0.000 1.130 55 Y CA 0.668 58.825 58.100 0.094 0.000 1.254 55 Y CB -0.265 38.295 38.460 0.168 0.000 1.000 55 Y HN 0.029 nan 8.280 nan 0.000 0.554 56 R N -0.671 119.974 120.500 0.241 0.000 2.083 56 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 56 R C 2.588 178.946 176.300 0.097 0.000 1.137 56 R CA 1.373 57.567 56.100 0.157 0.000 0.951 56 R CB -0.948 29.392 30.300 0.066 0.000 0.851 56 R HN 0.406 nan 8.270 nan 0.000 0.434 57 G N 0.043 108.861 108.800 0.031 0.000 2.422 57 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 57 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 57 G C 1.397 176.268 174.900 -0.048 0.000 1.140 57 G CA 0.636 45.722 45.100 -0.023 0.000 0.775 57 G HN 0.144 nan 8.290 nan 0.000 0.545 58 V N -0.159 119.718 119.914 -0.061 0.000 2.446 58 V HA 0.076 4.196 4.120 -0.000 0.000 0.244 58 V C 2.244 178.247 176.094 -0.152 0.000 1.039 58 V CA 0.850 63.066 62.300 -0.141 0.000 1.045 58 V CB -0.580 31.111 31.823 -0.221 0.000 0.681 58 V HN 0.255 nan 8.190 nan 0.000 0.459 59 F N 0.121 120.071 119.950 -0.001 0.000 2.604 59 F HA 0.183 4.710 4.527 -0.000 0.000 0.298 59 F C 1.265 176.998 175.800 -0.113 0.000 1.131 59 F CA 0.244 58.214 58.000 -0.049 0.000 1.457 59 F CB -0.048 38.936 39.000 -0.028 0.000 1.095 59 F HN 0.029 nan 8.300 nan 0.000 0.574 60 R N 0.749 121.277 120.500 0.047 0.000 3.201 60 R HA -0.183 4.157 4.340 -0.000 0.000 0.254 60 R C -0.168 176.109 176.300 -0.039 0.000 0.978 60 R CA 0.854 56.927 56.100 -0.045 0.000 0.661 60 R CB -2.502 27.714 30.300 -0.141 0.000 1.170 60 R HN 0.302 nan 8.270 nan 0.000 0.430 61 T N -2.038 112.519 114.554 0.006 0.000 2.841 61 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 61 T C 0.230 174.921 174.700 -0.015 0.000 1.166 61 T CA -0.564 61.527 62.100 -0.014 0.000 1.007 61 T CB 1.561 70.419 68.868 -0.017 0.000 1.253 61 T HN 0.296 nan 8.240 nan 0.000 0.511 62 E N 0.892 121.074 120.200 -0.030 0.000 2.603 62 E HA 0.205 4.555 4.350 -0.000 0.000 0.211 62 E C -0.353 176.213 176.600 -0.056 0.000 0.995 62 E CA -0.408 55.969 56.400 -0.038 0.000 0.990 62 E CB 0.324 30.002 29.700 -0.037 0.000 1.036 62 E HN 0.395 nan 8.360 nan 0.000 0.475 63 N N 2.123 120.791 118.700 -0.054 0.000 2.411 63 N HA -0.063 4.677 4.740 -0.000 0.000 0.265 63 N C 0.910 176.347 175.510 -0.121 0.000 1.266 63 N CA 0.343 53.352 53.050 -0.069 0.000 0.889 63 N CB 0.747 39.201 38.487 -0.054 0.000 1.069 63 N HN 0.222 nan 8.380 nan 0.000 0.476 64 R N 2.555 122.920 120.500 -0.226 0.000 2.103 64 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 64 R C -0.120 175.870 176.300 -0.517 0.000 1.142 64 R CA 1.315 57.140 56.100 -0.460 0.000 0.960 64 R CB 0.073 29.949 30.300 -0.707 0.000 0.858 64 R HN 0.598 nan 8.270 nan 0.000 0.439 65 W N 1.400 122.670 121.300 -0.049 0.000 2.085 65 W HA 0.253 4.913 4.660 -0.000 0.000 0.392 65 W C -0.803 175.630 176.519 -0.144 0.000 0.862 65 W CA -0.758 56.535 57.345 -0.086 0.000 1.542 65 W CB 1.029 30.437 29.460 -0.086 0.000 1.672 65 W HN -0.138 nan 8.180 nan 0.000 0.309 66 T N 4.597 119.184 114.554 0.055 0.000 2.864 66 T HA 0.549 4.899 4.350 -0.000 0.000 0.299 66 T C 0.111 174.754 174.700 -0.094 0.000 1.011 66 T CA -0.705 61.374 62.100 -0.035 0.000 0.975 66 T CB 0.604 69.490 68.868 0.030 0.000 0.962 66 T HN 0.354 nan 8.240 nan 0.000 0.448 67 M N 1.831 121.258 119.600 -0.289 0.000 3.502 67 M HA 0.709 5.189 4.480 -0.000 0.000 0.310 67 M C -2.030 173.888 176.300 -0.638 0.000 1.458 67 M CA -1.245 53.615 55.300 -0.734 0.000 0.782 67 M CB 1.371 33.240 32.600 -1.218 0.000 1.942 67 M HN 0.226 nan 8.290 nan 0.000 0.438 68 L N 1.538 122.261 121.223 -0.834 0.000 2.386 68 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 68 L C -1.024 175.775 176.870 -0.118 0.000 0.993 68 L CA -1.174 53.495 54.840 -0.286 0.000 0.819 68 L CB 2.153 44.220 42.059 0.013 0.000 1.294 68 L HN 0.415 nan 8.230 nan 0.000 0.414 69 V N 0.554 120.438 119.914 -0.051 0.000 2.432 69 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 69 V C 0.541 176.703 176.094 0.114 0.000 1.043 69 V CA -0.304 62.012 62.300 0.027 0.000 0.925 69 V CB 1.302 33.141 31.823 0.028 0.000 0.985 69 V HN 0.920 nan 8.190 nan 0.000 0.466 70 D N 3.749 124.233 120.400 0.141 0.000 2.416 70 D HA 0.538 5.178 4.640 -0.000 0.000 0.240 70 D C 0.495 176.951 176.300 0.261 0.000 1.250 70 D CA 0.670 54.794 54.000 0.206 0.000 0.967 70 D CB 0.520 41.462 40.800 0.238 0.000 1.059 70 D HN 1.220 nan 8.370 nan 0.000 0.512 71 G N 0.415 109.339 108.800 0.206 0.000 2.340 71 G HA2 0.559 4.519 3.960 -0.000 0.000 0.300 71 G HA3 0.559 4.519 3.960 -0.000 0.000 0.300 71 G C 0.185 175.173 174.900 0.146 0.000 1.488 71 G CA 0.051 45.274 45.100 0.205 0.000 0.878 71 G HN 1.025 nan 8.290 nan 0.000 0.618 72 T N -1.061 113.568 114.554 0.124 0.000 2.663 72 T HA 0.324 4.674 4.350 -0.000 0.000 0.325 72 T C 1.901 176.649 174.700 0.081 0.000 1.059 72 T CA 1.052 63.209 62.100 0.094 0.000 1.039 72 T CB 0.526 69.448 68.868 0.090 0.000 0.996 72 T HN 1.041 nan 8.240 nan 0.000 0.539 73 S N 0.976 116.715 115.700 0.065 0.000 2.374 73 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 73 S C 2.084 176.709 174.600 0.042 0.000 1.037 73 S CA 1.653 59.881 58.200 0.046 0.000 1.024 73 S CB -0.586 62.633 63.200 0.030 0.000 0.861 73 S HN 0.876 nan 8.310 nan 0.000 0.456 74 R N 1.475 122.009 120.500 0.056 0.000 2.276 74 R HA 0.268 4.608 4.340 -0.000 0.000 0.203 74 R C 2.041 178.314 176.300 -0.046 0.000 1.017 74 R CA 0.881 57.000 56.100 0.032 0.000 1.010 74 R CB -0.376 29.966 30.300 0.071 0.000 0.900 74 R HN 0.342 nan 8.270 nan 0.000 0.469 75 A N 1.407 124.221 122.820 -0.010 0.000 1.968 75 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 75 A C 2.352 179.812 177.584 -0.207 0.000 1.169 75 A CA 1.227 53.224 52.037 -0.066 0.000 0.638 75 A CB -0.742 18.406 19.000 0.246 0.000 0.812 75 A HN 0.524 nan 8.150 nan 0.000 0.446 76 G N 0.067 108.822 108.800 -0.074 0.000 2.403 76 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 76 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 76 G C 1.488 176.316 174.900 -0.120 0.000 1.154 76 G CA 0.965 46.017 45.100 -0.079 0.000 0.784 76 G HN 0.463 nan 8.290 nan 0.000 0.538 77 I N 0.440 120.958 120.570 -0.087 0.000 2.142 77 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 77 I C 2.617 178.581 176.117 -0.255 0.000 1.078 77 I CA 1.577 62.818 61.300 -0.099 0.000 1.343 77 I CB -0.239 37.761 38.000 0.001 0.000 1.046 77 I HN 0.231 nan 8.210 nan 0.000 0.405 78 E N 1.094 121.100 120.200 -0.324 0.000 2.110 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 78 E C 2.280 178.564 176.600 -0.526 0.000 0.988 78 E CA 1.225 57.362 56.400 -0.439 0.000 0.804 78 E CB -0.041 29.320 29.700 -0.564 0.000 0.745 78 E HN 0.475 nan 8.360 nan 0.000 0.458 79 A N 0.923 123.364 122.820 -0.632 0.000 1.883 79 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 79 A C 2.150 179.610 177.584 -0.206 0.000 1.186 79 A CA 1.581 53.406 52.037 -0.354 0.000 0.624 79 A CB -0.672 18.226 19.000 -0.169 0.000 0.822 79 A HN 0.335 nan 8.150 nan 0.000 0.444 80 I N -0.413 120.016 120.570 -0.235 0.000 2.252 80 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 80 I C 2.358 178.327 176.117 -0.246 0.000 1.102 80 I CA 0.916 62.077 61.300 -0.233 0.000 1.385 80 I CB -0.280 37.550 38.000 -0.283 0.000 1.064 80 I HN 0.294 nan 8.210 nan 0.000 0.414 81 L N 0.057 121.107 121.223 -0.287 0.000 2.056 81 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 81 L C 2.516 179.314 176.870 -0.121 0.000 1.078 81 L CA 1.074 55.779 54.840 -0.226 0.000 0.749 81 L CB -0.626 41.297 42.059 -0.227 0.000 0.901 81 L HN 0.132 nan 8.230 nan 0.000 0.433 82 V N -1.737 118.119 119.914 -0.097 0.000 2.809 82 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 82 V C 2.320 178.411 176.094 -0.005 0.000 1.080 82 V CA 1.446 63.740 62.300 -0.009 0.000 1.102 82 V CB -0.190 31.665 31.823 0.053 0.000 0.705 82 V HN 0.312 nan 8.190 nan 0.000 0.475 83 S N 0.131 115.801 115.700 -0.050 0.000 2.478 83 S HA 0.215 4.685 4.470 -0.000 0.000 0.222 83 S C 2.036 176.600 174.600 -0.060 0.000 1.008 83 S CA 0.962 59.128 58.200 -0.058 0.000 0.928 83 S CB 0.154 63.305 63.200 -0.082 0.000 0.781 83 S HN 0.647 nan 8.310 nan 0.000 0.518 84 A N 0.660 123.441 122.820 -0.066 0.000 2.014 84 A HA 0.422 4.742 4.320 -0.000 0.000 0.210 84 A C 0.691 178.259 177.584 -0.026 0.000 1.188 84 A CA 0.075 52.081 52.037 -0.051 0.000 0.731 84 A CB -0.012 18.946 19.000 -0.070 0.000 0.858 84 A HN 0.389 nan 8.150 nan 0.000 0.464 85 I N 1.663 122.220 120.570 -0.021 0.000 2.312 85 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 85 I C -0.232 175.912 176.117 0.045 0.000 1.031 85 I CA -0.491 60.812 61.300 0.006 0.000 1.293 85 I CB 1.169 39.166 38.000 -0.005 0.000 1.403 85 I HN 0.139 nan 8.210 nan 0.000 0.484 86 R N 7.037 127.569 120.500 0.053 0.000 2.457 86 R HA 0.407 4.747 4.340 -0.000 0.000 0.284 86 R C -2.474 173.875 176.300 0.081 0.000 1.024 86 R CA -1.626 54.531 56.100 0.095 0.000 1.025 86 R CB -0.035 30.310 30.300 0.075 0.000 1.063 86 R HN 0.262 nan 8.270 nan 0.000 0.493 87 P HA -0.044 nan 4.420 nan 0.000 0.261 87 P C 0.540 177.857 177.300 0.028 0.000 1.173 87 P CA 1.330 64.448 63.100 0.031 0.000 0.760 87 P CB 0.529 32.226 31.700 -0.006 0.000 0.783 88 G N 2.096 110.907 108.800 0.017 0.000 2.225 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 88 G C 0.052 174.973 174.900 0.035 0.000 0.988 88 G CA -0.182 44.932 45.100 0.023 0.000 0.625 88 G HN 0.505 nan 8.290 nan 0.000 0.527 89 D N 1.524 121.946 120.400 0.036 0.000 2.455 89 D HA 0.331 4.971 4.640 -0.000 0.000 0.241 89 D C 0.848 177.179 176.300 0.051 0.000 1.138 89 D CA 0.463 54.486 54.000 0.038 0.000 0.877 89 D CB 0.585 41.404 40.800 0.033 0.000 1.187 89 D HN 0.353 nan 8.370 nan 0.000 0.451 90 K N 1.009 121.442 120.400 0.055 0.000 2.322 90 K HA 0.368 4.688 4.320 -0.000 0.000 0.283 90 K C -0.646 175.995 176.600 0.069 0.000 1.042 90 K CA -0.449 55.889 56.287 0.084 0.000 0.958 90 K CB 1.249 33.769 32.500 0.034 0.000 0.984 90 K HN 0.117 nan 8.250 nan 0.000 0.473 91 V N 4.562 124.546 119.914 0.117 0.000 2.638 91 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 91 V C -1.162 174.995 176.094 0.105 0.000 1.052 91 V CA -0.986 61.363 62.300 0.082 0.000 0.885 91 V CB 1.837 33.695 31.823 0.058 0.000 0.999 91 V HN 0.524 nan 8.190 nan 0.000 0.424 92 L N 6.636 127.893 121.223 0.058 0.000 2.313 92 L HA 0.784 5.124 4.340 -0.000 0.000 0.283 92 L C -0.775 176.115 176.870 0.033 0.000 1.013 92 L CA -0.047 54.818 54.840 0.042 0.000 0.816 92 L CB 1.851 43.898 42.059 -0.021 0.000 1.236 92 L HN 0.427 nan 8.230 nan 0.000 0.419 93 V N 6.311 126.240 119.914 0.024 0.000 2.380 93 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 93 V C -2.336 173.726 176.094 -0.054 0.000 1.015 93 V CA -1.320 60.985 62.300 0.008 0.000 0.834 93 V CB 1.514 33.353 31.823 0.027 0.000 1.009 93 V HN 0.690 nan 8.190 nan 0.000 0.428 94 P HA 0.196 nan 4.420 nan 0.000 0.273 94 P C -0.287 176.999 177.300 -0.024 0.000 1.428 94 P CA 0.003 62.816 63.100 -0.480 0.000 0.995 94 P CB 0.589 31.639 31.700 -1.084 0.000 1.286 95 V N 5.533 125.573 119.914 0.210 0.000 2.455 95 V HA 0.162 4.282 4.120 -0.000 0.000 0.273 95 V C 0.866 177.276 176.094 0.527 0.000 1.045 95 V CA 0.198 62.624 62.300 0.210 0.000 0.976 95 V CB -0.375 31.422 31.823 -0.043 0.000 0.993 95 V HN 0.505 nan 8.190 nan 0.000 0.475 96 F N 2.083 122.181 119.950 0.245 0.000 2.772 96 F HA 0.837 5.363 4.527 -0.000 0.000 0.316 96 F C 0.538 176.174 175.800 -0.273 0.000 1.114 96 F CA -0.060 57.995 58.000 0.092 0.000 1.191 96 F CB 0.414 39.482 39.000 0.113 0.000 1.065 96 F HN 0.573 nan 8.300 nan 0.000 0.534 97 G N 0.438 108.861 108.800 -0.629 0.000 2.430 97 G HA2 0.148 4.108 3.960 -0.000 0.000 0.300 97 G HA3 0.148 4.108 3.960 -0.000 0.000 0.300 97 G C -0.203 174.420 174.900 -0.463 0.000 1.330 97 G CA -0.559 43.896 45.100 -1.075 0.000 0.813 97 G HN 0.018 nan 8.290 nan 0.000 0.487 98 R N -0.640 119.580 120.500 -0.465 0.000 2.133 98 R HA -0.077 4.263 4.340 -0.000 0.000 0.247 98 R C 1.804 177.992 176.300 -0.188 0.000 1.151 98 R CA 1.984 58.043 56.100 -0.069 0.000 0.971 98 R CB -0.592 29.591 30.300 -0.196 0.000 0.866 98 R HN 0.450 nan 8.270 nan 0.000 0.447 99 F N -0.334 119.540 119.950 -0.125 0.000 2.748 99 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 99 F C 2.323 178.038 175.800 -0.142 0.000 1.154 99 F CA 0.813 58.751 58.000 -0.105 0.000 1.446 99 F CB -0.314 38.614 39.000 -0.120 0.000 1.112 99 F HN 0.173 nan 8.300 nan 0.000 0.584 100 G N -0.906 107.817 108.800 -0.128 0.000 2.403 100 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 100 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 100 G C 1.499 176.312 174.900 -0.145 0.000 1.154 100 G CA 0.429 45.425 45.100 -0.174 0.000 0.784 100 G HN 0.358 nan 8.290 nan 0.000 0.538 101 H N -0.482 118.600 119.070 0.020 0.000 2.495 101 H HA 0.056 4.612 4.556 -0.000 0.000 0.287 101 H C 2.391 177.722 175.328 0.006 0.000 1.033 101 H CA 0.888 56.954 56.048 0.029 0.000 1.307 101 H CB 0.130 29.918 29.762 0.042 0.000 1.401 101 H HN 0.323 nan 8.280 nan 0.000 0.555 102 L N 0.893 122.172 121.223 0.093 0.000 2.072 102 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 102 L C 2.177 179.092 176.870 0.075 0.000 1.079 102 L CA 1.158 56.042 54.840 0.074 0.000 0.752 102 L CB -0.659 41.464 42.059 0.107 0.000 0.906 102 L HN 0.089 nan 8.230 nan 0.000 0.436 103 L N -1.320 119.953 121.223 0.083 0.000 2.131 103 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 103 L C 2.565 179.457 176.870 0.036 0.000 1.092 103 L CA 1.188 56.067 54.840 0.066 0.000 0.759 103 L CB -0.906 41.210 42.059 0.094 0.000 0.903 103 L HN 0.419 nan 8.230 nan 0.000 0.435 104 C N -0.501 118.822 119.300 0.040 0.000 2.446 104 C HA -0.092 4.367 4.460 -0.000 0.000 0.277 104 C C 2.769 177.777 174.990 0.029 0.000 1.275 104 C CA 0.352 59.392 59.018 0.036 0.000 1.727 104 C CB -0.493 27.280 27.740 0.054 0.000 2.010 104 C HN 0.477 nan 8.230 nan 0.000 0.486 105 E N 0.819 121.040 120.200 0.036 0.000 2.072 105 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 105 E C 2.000 178.603 176.600 0.006 0.000 0.982 105 E CA 1.049 57.461 56.400 0.021 0.000 0.803 105 E CB -0.359 29.354 29.700 0.022 0.000 0.755 105 E HN 0.632 nan 8.360 nan 0.000 0.453 106 I N 1.056 121.627 120.570 0.001 0.000 2.163 106 I HA -0.284 3.885 4.170 -0.000 0.000 0.243 106 I C 2.461 178.560 176.117 -0.029 0.000 1.085 106 I CA 1.278 62.565 61.300 -0.022 0.000 1.347 106 I CB -0.358 37.616 38.000 -0.043 0.000 1.044 106 I HN -0.002 nan 8.210 nan 0.000 0.408 107 A N 0.544 123.349 122.820 -0.025 0.000 1.972 107 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 107 A C 2.414 179.990 177.584 -0.012 0.000 1.169 107 A CA 1.667 53.690 52.037 -0.023 0.000 0.635 107 A CB -0.622 18.369 19.000 -0.014 0.000 0.810 107 A HN 0.379 nan 8.150 nan 0.000 0.446 108 R N -0.534 119.961 120.500 -0.008 0.000 2.075 108 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 108 R C 2.111 178.403 176.300 -0.014 0.000 1.126 108 R CA 1.172 57.265 56.100 -0.010 0.000 0.963 108 R CB -0.157 30.139 30.300 -0.007 0.000 0.858 108 R HN 0.351 nan 8.270 nan 0.000 0.435 109 R N -0.124 120.370 120.500 -0.010 0.000 2.148 109 R HA -0.068 4.271 4.340 -0.000 0.000 0.227 109 R C 2.014 178.310 176.300 -0.007 0.000 1.103 109 R CA 1.023 57.118 56.100 -0.008 0.000 0.983 109 R CB -0.728 29.575 30.300 0.003 0.000 0.874 109 R HN 0.342 nan 8.270 nan 0.000 0.451 110 C N 0.206 119.502 119.300 -0.006 0.000 2.539 110 C HA 0.191 4.651 4.460 -0.000 0.000 0.271 110 C C 0.904 175.892 174.990 -0.004 0.000 1.412 110 C CA -0.328 58.694 59.018 0.007 0.000 1.729 110 C CB -1.053 26.687 27.740 -0.000 0.000 1.739 110 C HN 0.546 nan 8.230 nan 0.000 0.570 111 R N -0.947 119.540 120.500 -0.022 0.000 3.656 111 R HA -0.176 4.164 4.340 -0.000 0.000 0.297 111 R C 0.214 176.507 176.300 -0.013 0.000 1.166 111 R CA 0.374 56.455 56.100 -0.032 0.000 0.799 111 R CB -1.955 28.304 30.300 -0.068 0.000 1.285 111 R HN 0.599 nan 8.270 nan 0.000 0.477 112 A N 1.240 124.058 122.820 -0.003 0.000 2.322 112 A HA 0.288 4.608 4.320 -0.000 0.000 0.269 112 A C 0.338 177.926 177.584 0.007 0.000 1.094 112 A CA -0.336 51.707 52.037 0.011 0.000 0.807 112 A CB 0.514 19.523 19.000 0.015 0.000 1.047 112 A HN 0.316 nan 8.150 nan 0.000 0.487 113 E N 1.348 121.564 120.200 0.026 0.000 2.129 113 E HA 0.381 4.731 4.350 -0.000 0.000 0.283 113 E C -1.222 175.390 176.600 0.021 0.000 1.080 113 E CA -0.282 56.123 56.400 0.009 0.000 0.867 113 E CB 0.447 30.181 29.700 0.058 0.000 1.056 113 E HN 0.336 nan 8.360 nan 0.000 0.404 114 V N 6.766 126.638 119.914 -0.069 0.000 2.333 114 V HA 0.181 4.301 4.120 -0.000 0.000 0.274 114 V C -0.054 175.956 176.094 -0.139 0.000 1.028 114 V CA -0.560 61.718 62.300 -0.036 0.000 0.851 114 V CB 0.760 32.571 31.823 -0.019 0.000 1.000 114 V HN 0.680 nan 8.190 nan 0.000 0.456 115 H N 2.997 122.071 119.070 0.006 0.000 2.479 115 H HA 0.656 5.212 4.556 -0.000 0.000 0.335 115 H C 0.117 175.448 175.328 0.006 0.000 1.142 115 H CA -0.272 55.779 56.048 0.006 0.000 1.234 115 H CB 2.395 32.155 29.762 -0.004 0.000 1.503 115 H HN 0.693 nan 8.280 nan 0.000 0.510 116 T N 0.375 115.002 114.554 0.120 0.000 2.909 116 T HA 0.616 4.966 4.350 -0.000 0.000 0.299 116 T C -0.225 174.535 174.700 0.099 0.000 1.073 116 T CA -0.944 61.207 62.100 0.085 0.000 0.999 116 T CB 1.222 70.133 68.868 0.070 0.000 1.098 116 T HN 0.567 nan 8.240 nan 0.000 0.477 117 I N -0.895 119.735 120.570 0.100 0.000 2.740 117 I HA 0.818 4.988 4.170 -0.000 0.000 0.303 117 I C -0.658 175.680 176.117 0.368 0.000 1.044 117 I CA -1.050 60.362 61.300 0.186 0.000 1.064 117 I CB 2.317 40.414 38.000 0.161 0.000 1.249 117 I HN 0.644 nan 8.210 nan 0.000 0.433 118 E N 3.373 123.800 120.200 0.378 0.000 2.266 118 E HA 0.604 4.954 4.350 -0.000 0.000 0.268 118 E C -1.286 175.402 176.600 0.147 0.000 0.879 118 E CA -0.893 55.720 56.400 0.355 0.000 0.762 118 E CB 3.261 33.103 29.700 0.237 0.000 1.199 118 E HN 0.637 nan 8.360 nan 0.000 0.422 119 V N -0.274 119.600 119.914 -0.067 0.000 2.960 119 V HA 0.669 4.789 4.120 -0.000 0.000 0.315 119 V C -2.538 173.598 176.094 0.070 0.000 1.087 119 V CA -2.322 59.858 62.300 -0.200 0.000 0.982 119 V CB 1.401 32.846 31.823 -0.630 0.000 1.039 119 V HN 0.522 nan 8.190 nan 0.000 0.437 120 P HA 0.213 nan 4.420 nan 0.000 0.272 120 P C -1.351 176.189 177.300 0.400 0.000 1.240 120 P CA -0.073 63.164 63.100 0.229 0.000 0.791 120 P CB 0.367 32.135 31.700 0.112 0.000 0.978 121 W N 0.219 121.598 121.300 0.130 0.000 2.322 121 W HA 0.479 5.139 4.660 -0.000 0.000 0.307 121 W C 0.821 177.459 176.519 0.198 0.000 1.220 121 W CA -0.336 57.149 57.345 0.233 0.000 1.210 121 W CB 0.229 29.891 29.460 0.338 0.000 1.223 121 W HN 0.378 nan 8.180 nan 0.000 0.511 122 G N 3.079 111.908 108.800 0.049 0.000 2.955 122 G HA2 0.524 4.484 3.960 -0.000 0.000 0.336 122 G HA3 0.524 4.484 3.960 -0.000 0.000 0.336 122 G C -0.439 174.404 174.900 -0.095 0.000 1.264 122 G CA -0.472 44.628 45.100 0.000 0.000 1.096 122 G HN 0.427 nan 8.290 nan 0.000 0.486 123 E N 0.531 120.722 120.200 -0.015 0.000 2.396 123 E HA 0.685 5.035 4.350 -0.000 0.000 0.251 123 E C -1.047 175.436 176.600 -0.195 0.000 0.949 123 E CA -0.964 55.372 56.400 -0.107 0.000 0.834 123 E CB 2.904 32.535 29.700 -0.116 0.000 1.309 123 E HN 0.220 nan 8.360 nan 0.000 0.405 124 V N 0.815 120.534 119.914 -0.325 0.000 3.040 124 V HA 0.400 4.520 4.120 -0.000 0.000 0.312 124 V C -1.430 174.371 176.094 -0.489 0.000 1.115 124 V CA -0.666 61.340 62.300 -0.490 0.000 0.998 124 V CB 1.623 33.101 31.823 -0.574 0.000 1.042 124 V HN 0.456 nan 8.190 nan 0.000 0.433 125 F N 1.638 121.366 119.950 -0.371 0.000 2.399 125 F HA 0.440 4.967 4.527 -0.000 0.000 0.342 125 F C 0.957 176.622 175.800 -0.226 0.000 1.106 125 F CA 0.118 57.979 58.000 -0.232 0.000 1.196 125 F CB 1.328 40.217 39.000 -0.186 0.000 1.163 125 F HN 0.350 nan 8.300 nan 0.000 0.547 126 T N 4.775 119.353 114.554 0.039 0.000 2.882 126 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 126 T C -1.672 173.030 174.700 0.004 0.000 0.992 126 T CA -1.135 60.958 62.100 -0.013 0.000 1.076 126 T CB 1.530 70.388 68.868 -0.017 0.000 0.961 126 T HN 0.318 nan 8.240 nan 0.000 0.490 127 P HA -0.122 nan 4.420 nan 0.000 0.216 127 P C 1.071 178.347 177.300 -0.041 0.000 1.150 127 P CA 0.992 64.057 63.100 -0.059 0.000 0.843 127 P CB 0.195 31.854 31.700 -0.069 0.000 0.787 128 D N -0.946 119.441 120.400 -0.022 0.000 2.144 128 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 128 D C 2.050 178.344 176.300 -0.011 0.000 0.984 128 D CA 1.057 55.048 54.000 -0.015 0.000 0.834 128 D CB -0.425 40.371 40.800 -0.008 0.000 0.955 128 D HN 0.323 nan 8.370 nan 0.000 0.465 129 Q N 0.135 119.946 119.800 0.018 0.000 2.124 129 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 129 Q C 2.434 178.441 176.000 0.011 0.000 0.977 129 Q CA 1.294 57.129 55.803 0.054 0.000 0.850 129 Q CB 0.062 28.897 28.738 0.163 0.000 0.901 129 Q HN 0.344 nan 8.270 nan 0.000 0.429 130 V N -1.957 117.934 119.914 -0.039 0.000 2.591 130 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 130 V C 1.860 177.869 176.094 -0.142 0.000 1.053 130 V CA 1.780 64.006 62.300 -0.123 0.000 1.068 130 V CB -0.365 31.348 31.823 -0.184 0.000 0.689 130 V HN 0.242 nan 8.190 nan 0.000 0.462 131 E N 0.376 120.503 120.200 -0.122 0.000 2.106 131 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 131 E C 1.853 178.326 176.600 -0.211 0.000 0.984 131 E CA 1.466 57.764 56.400 -0.170 0.000 0.806 131 E CB -0.075 29.583 29.700 -0.070 0.000 0.750 131 E HN 0.646 nan 8.360 nan 0.000 0.458 132 D N 0.151 120.477 120.400 -0.124 0.000 2.097 132 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 132 D C 1.796 178.022 176.300 -0.124 0.000 0.989 132 D CA 1.445 55.382 54.000 -0.105 0.000 0.827 132 D CB -0.308 40.462 40.800 -0.049 0.000 0.966 132 D HN 0.284 nan 8.370 nan 0.000 0.456 133 A N 0.408 123.161 122.820 -0.112 0.000 1.902 133 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 133 A C 2.531 180.015 177.584 -0.166 0.000 1.181 133 A CA 1.132 53.103 52.037 -0.110 0.000 0.623 133 A CB -0.715 18.235 19.000 -0.084 0.000 0.818 133 A HN 0.145 nan 8.150 nan 0.000 0.443 134 V N 0.060 119.842 119.914 -0.221 0.000 2.295 134 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 134 V C 2.478 178.368 176.094 -0.340 0.000 1.049 134 V CA 2.438 64.566 62.300 -0.287 0.000 1.024 134 V CB -0.644 30.959 31.823 -0.366 0.000 0.648 134 V HN 0.555 nan 8.190 nan 0.000 0.447 135 K N -0.620 119.546 120.400 -0.389 0.000 2.097 135 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 135 K C 2.409 178.905 176.600 -0.173 0.000 1.049 135 K CA 1.491 57.594 56.287 -0.306 0.000 0.933 135 K CB -0.188 32.164 32.500 -0.245 0.000 0.717 135 K HN 0.347 nan 8.250 nan 0.000 0.442 136 R N 0.640 121.050 120.500 -0.150 0.000 2.070 136 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 136 R C 2.334 178.555 176.300 -0.131 0.000 1.147 136 R CA 1.529 57.564 56.100 -0.109 0.000 0.924 136 R CB -0.234 30.017 30.300 -0.082 0.000 0.827 136 R HN 0.255 nan 8.270 nan 0.000 0.431 137 I N -0.854 119.603 120.570 -0.189 0.000 3.419 137 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 137 I C -0.373 175.603 176.117 -0.234 0.000 1.268 137 I CA 0.452 61.577 61.300 -0.291 0.000 1.414 137 I CB -0.240 37.397 38.000 -0.606 0.000 1.074 137 I HN 0.137 nan 8.210 nan 0.000 0.457 138 R N 1.447 121.844 120.500 -0.171 0.000 3.079 138 R HA -0.085 4.255 4.340 -0.000 0.000 0.254 138 R C -2.511 173.731 176.300 -0.096 0.000 0.900 138 R CA 0.484 56.516 56.100 -0.114 0.000 0.641 138 R CB -1.934 28.323 30.300 -0.071 0.000 1.307 138 R HN 0.443 nan 8.270 nan 0.000 0.477 139 P HA 0.198 nan 4.420 nan 0.000 0.278 139 P C -0.035 177.258 177.300 -0.012 0.000 1.258 139 P CA -0.504 62.560 63.100 -0.060 0.000 0.811 139 P CB 1.020 32.685 31.700 -0.060 0.000 1.063 140 R N 0.380 120.885 120.500 0.008 0.000 2.128 140 R HA 0.181 4.521 4.340 -0.000 0.000 0.211 140 R C 0.000 176.324 176.300 0.040 0.000 1.067 140 R CA 0.642 56.756 56.100 0.024 0.000 1.010 140 R CB 0.188 30.502 30.300 0.024 0.000 0.922 140 R HN 0.371 nan 8.270 nan 0.000 0.457 141 L N 1.976 123.225 121.223 0.042 0.000 2.385 141 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 141 L C -1.169 175.750 176.870 0.082 0.000 0.990 141 L CA -0.900 53.982 54.840 0.070 0.000 0.821 141 L CB 1.803 43.891 42.059 0.048 0.000 1.279 141 L HN 0.060 nan 8.230 nan 0.000 0.412 142 L N 5.184 126.487 121.223 0.133 0.000 2.255 142 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 142 L C -0.782 176.238 176.870 0.249 0.000 1.046 142 L CA 0.053 54.978 54.840 0.143 0.000 0.816 142 L CB 0.665 42.787 42.059 0.105 0.000 1.197 142 L HN 0.416 nan 8.230 nan 0.000 0.427 143 L N 5.612 126.954 121.223 0.198 0.000 2.276 143 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 143 L C 0.126 177.133 176.870 0.228 0.000 1.024 143 L CA -0.471 54.543 54.840 0.290 0.000 0.826 143 L CB 1.142 43.320 42.059 0.198 0.000 1.211 143 L HN 0.664 nan 8.230 nan 0.000 0.422 144 T N -0.199 114.491 114.554 0.227 0.000 2.924 144 T HA 0.700 5.050 4.350 -0.000 0.000 0.291 144 T C -0.286 174.480 174.700 0.110 0.000 1.045 144 T CA -0.778 61.428 62.100 0.176 0.000 1.015 144 T CB 2.380 71.379 68.868 0.219 0.000 1.103 144 T HN 0.095 nan 8.240 nan 0.000 0.496 145 V N 2.398 122.428 119.914 0.194 0.000 2.472 145 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 145 V C 1.385 177.644 176.094 0.276 0.000 1.037 145 V CA -0.523 61.858 62.300 0.134 0.000 0.908 145 V CB 1.357 33.186 31.823 0.010 0.000 0.985 145 V HN 1.081 nan 8.190 nan 0.000 0.454 146 Q N 3.298 123.177 119.800 0.131 0.000 2.013 146 Q HA 0.115 4.455 4.340 -0.000 0.000 0.195 146 Q C 1.019 177.143 176.000 0.207 0.000 0.974 146 Q CA 1.138 57.031 55.803 0.150 0.000 0.826 146 Q CB 0.143 28.929 28.738 0.080 0.000 0.895 146 Q HN 0.891 nan 8.270 nan 0.000 0.448 147 G N 1.298 110.170 108.800 0.121 0.000 2.468 147 G HA2 0.181 4.141 3.960 -0.000 0.000 0.315 147 G HA3 0.181 4.141 3.960 -0.000 0.000 0.315 147 G C -1.601 173.326 174.900 0.045 0.000 1.203 147 G CA -0.427 44.740 45.100 0.110 0.000 0.962 147 G HN 0.152 nan 8.290 nan 0.000 0.476 148 D N 2.851 123.330 120.400 0.131 0.000 2.428 148 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 148 D C 1.866 178.219 176.300 0.088 0.000 1.123 148 D CA -0.309 53.703 54.000 0.021 0.000 0.869 148 D CB 1.167 41.848 40.800 -0.200 0.000 1.032 148 D HN 0.370 nan 8.370 nan 0.000 0.506 149 T N -0.294 114.305 114.554 0.075 0.000 2.897 149 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 149 T C 1.856 176.659 174.700 0.172 0.000 1.084 149 T CA 1.341 63.516 62.100 0.126 0.000 1.123 149 T CB -0.134 68.797 68.868 0.106 0.000 0.865 149 T HN 0.295 nan 8.240 nan 0.000 0.496 150 S N 1.917 117.735 115.700 0.196 0.000 2.423 150 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 150 S C 2.058 176.699 174.600 0.067 0.000 1.014 150 S CA 1.201 59.454 58.200 0.087 0.000 0.965 150 S CB -0.931 62.238 63.200 -0.050 0.000 0.785 150 S HN 0.800 nan 8.310 nan 0.000 0.495 151 T N -2.715 111.895 114.554 0.093 0.000 3.003 151 T HA 0.230 4.580 4.350 -0.000 0.000 0.261 151 T C 1.071 175.969 174.700 0.330 0.000 1.003 151 T CA 0.958 63.245 62.100 0.311 0.000 0.917 151 T CB -0.239 68.730 68.868 0.169 0.000 1.084 151 T HN 1.071 nan 8.240 nan 0.000 0.522 152 T N 0.581 115.264 114.554 0.215 0.000 6.157 152 T HA -0.184 4.166 4.350 -0.000 0.000 0.281 152 T C 0.058 174.850 174.700 0.153 0.000 2.039 152 T CA 0.789 62.995 62.100 0.176 0.000 3.312 152 T CB -2.559 66.421 68.868 0.187 0.000 1.589 152 T HN 0.423 nan 8.240 nan 0.000 1.129 153 M N 1.290 121.001 119.600 0.184 0.000 2.188 153 M HA 0.546 5.026 4.480 -0.000 0.000 0.357 153 M C 0.270 176.691 176.300 0.202 0.000 1.204 153 M CA -1.474 53.928 55.300 0.169 0.000 1.095 153 M CB 1.300 33.996 32.600 0.161 0.000 1.604 153 M HN 0.365 nan 8.290 nan 0.000 0.464 154 L N 4.316 125.608 121.223 0.115 0.000 2.276 154 L HA 0.336 4.676 4.340 -0.000 0.000 0.286 154 L C -0.433 176.426 176.870 -0.017 0.000 1.024 154 L CA -0.446 54.451 54.840 0.095 0.000 0.826 154 L CB 1.249 43.368 42.059 0.100 0.000 1.211 154 L HN 0.772 nan 8.230 nan 0.000 0.422 155 Q N 7.551 127.285 119.800 -0.110 0.000 2.297 155 Q HA 0.305 4.645 4.340 -0.000 0.000 0.267 155 Q C -2.326 173.594 176.000 -0.134 0.000 1.006 155 Q CA -1.050 54.586 55.803 -0.279 0.000 0.896 155 Q CB 0.955 29.456 28.738 -0.396 0.000 1.186 155 Q HN 0.371 nan 8.270 nan 0.000 0.392 156 P HA -0.003 nan 4.420 nan 0.000 0.271 156 P C -0.608 176.565 177.300 -0.212 0.000 1.233 156 P CA -0.001 62.995 63.100 -0.173 0.000 0.764 156 P CB 0.686 32.297 31.700 -0.148 0.000 0.825 157 L N 3.088 124.119 121.223 -0.320 0.000 2.590 157 L HA 0.207 4.547 4.340 -0.000 0.000 0.227 157 L C 2.156 178.766 176.870 -0.433 0.000 1.099 157 L CA 0.741 55.475 54.840 -0.178 0.000 0.872 157 L CB -1.219 40.901 42.059 0.100 0.000 1.088 157 L HN 0.316 nan 8.230 nan 0.000 0.479 158 A N -0.265 121.987 122.820 -0.948 0.000 1.917 158 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 158 A C 2.100 179.435 177.584 -0.415 0.000 1.182 158 A CA 1.929 53.314 52.037 -1.087 0.000 0.633 158 A CB -0.290 18.186 19.000 -0.873 0.000 0.819 158 A HN 0.486 nan 8.150 nan 0.000 0.448 159 E N -1.175 118.855 120.200 -0.284 0.000 2.474 159 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 159 E C 1.230 177.723 176.600 -0.179 0.000 1.041 159 E CA -0.194 56.103 56.400 -0.172 0.000 0.874 159 E CB 0.109 29.728 29.700 -0.136 0.000 0.914 159 E HN 0.405 nan 8.360 nan 0.000 0.498 160 L N -0.145 120.924 121.223 -0.256 0.000 2.209 160 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 160 L C 2.301 178.808 176.870 -0.604 0.000 1.094 160 L CA 1.381 55.947 54.840 -0.456 0.000 0.790 160 L CB -0.684 40.996 42.059 -0.631 0.000 0.932 160 L HN 0.143 nan 8.230 nan 0.000 0.447 161 G N -1.404 107.168 108.800 -0.380 0.000 2.422 161 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 161 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 161 G C 1.586 176.465 174.900 -0.035 0.000 1.140 161 G CA 0.271 45.317 45.100 -0.091 0.000 0.775 161 G HN 0.252 nan 8.290 nan 0.000 0.545 162 E N 0.604 120.778 120.200 -0.042 0.000 2.072 162 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 162 E C 2.613 179.185 176.600 -0.048 0.000 0.985 162 E CA 0.443 56.826 56.400 -0.028 0.000 0.801 162 E CB -0.195 29.490 29.700 -0.025 0.000 0.750 162 E HN 0.520 nan 8.360 nan 0.000 0.452 163 I N 0.027 120.561 120.570 -0.059 0.000 2.179 163 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 163 I C 2.613 178.785 176.117 0.091 0.000 1.088 163 I CA 0.827 62.146 61.300 0.032 0.000 1.357 163 I CB -0.339 37.665 38.000 0.006 0.000 1.051 163 I HN 0.128 nan 8.210 nan 0.000 0.409 164 C N 0.292 119.569 119.300 -0.038 0.000 2.422 164 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 164 C C 2.943 177.956 174.990 0.039 0.000 1.305 164 C CA 0.729 59.748 59.018 0.002 0.000 1.757 164 C CB -1.254 26.443 27.740 -0.072 0.000 1.962 164 C HN 0.425 nan 8.230 nan 0.000 0.499 165 R N 0.673 121.176 120.500 0.005 0.000 2.075 165 R HA -0.054 4.285 4.340 -0.000 0.000 0.232 165 R C 2.493 178.755 176.300 -0.063 0.000 1.126 165 R CA 1.126 57.223 56.100 -0.005 0.000 0.963 165 R CB -0.236 30.062 30.300 -0.003 0.000 0.858 165 R HN 0.537 nan 8.270 nan 0.000 0.435 166 R N -0.729 119.678 120.500 -0.155 0.000 2.081 166 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 166 R C 1.513 177.576 176.300 -0.395 0.000 1.131 166 R CA 1.622 57.510 56.100 -0.353 0.000 0.960 166 R CB -0.210 29.716 30.300 -0.622 0.000 0.856 166 R HN 0.329 nan 8.270 nan 0.000 0.436 167 Y N -0.094 120.188 120.300 -0.029 0.000 2.468 167 Y HA 0.088 4.638 4.550 -0.000 0.000 0.268 167 Y C 0.034 175.923 175.900 -0.018 0.000 1.177 167 Y CA -0.379 57.705 58.100 -0.027 0.000 1.265 167 Y CB 0.033 38.469 38.460 -0.040 0.000 1.103 167 Y HN 0.068 nan 8.280 nan 0.000 0.522 168 D N 0.342 120.789 120.400 0.078 0.000 2.708 168 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 168 D C -0.222 176.121 176.300 0.073 0.000 1.146 168 D CA 0.694 54.730 54.000 0.059 0.000 0.662 168 D CB -0.825 39.999 40.800 0.041 0.000 1.059 168 D HN 0.361 nan 8.370 nan 0.000 0.428 169 A N 0.245 123.117 122.820 0.087 0.000 2.324 169 A HA 0.716 5.036 4.320 -0.000 0.000 0.330 169 A C 0.059 177.701 177.584 0.098 0.000 1.165 169 A CA -0.656 51.426 52.037 0.076 0.000 0.813 169 A CB 0.992 20.027 19.000 0.058 0.000 1.197 169 A HN 0.244 nan 8.150 nan 0.000 0.484 170 L N 2.046 123.333 121.223 0.107 0.000 2.319 170 L HA 0.259 4.598 4.340 -0.000 0.000 0.280 170 L C -0.573 176.447 176.870 0.249 0.000 1.099 170 L CA -0.129 54.800 54.840 0.148 0.000 0.828 170 L CB 0.500 42.622 42.059 0.105 0.000 1.150 170 L HN 0.682 nan 8.230 nan 0.000 0.442 171 F N 5.269 125.263 119.950 0.075 0.000 2.334 171 F HA 0.313 4.840 4.527 -0.000 0.000 0.367 171 F C -0.538 175.334 175.800 0.121 0.000 1.115 171 F CA -1.103 56.947 58.000 0.083 0.000 1.116 171 F CB 0.329 39.368 39.000 0.064 0.000 1.230 171 F HN 0.259 nan 8.300 nan 0.000 0.484 172 Y N 4.524 124.836 120.300 0.019 0.000 2.468 172 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 172 Y C -0.921 174.847 175.900 -0.220 0.000 1.021 172 Y CA -0.494 57.510 58.100 -0.160 0.000 1.079 172 Y CB 1.830 40.256 38.460 -0.056 0.000 1.226 172 Y HN 0.555 nan 8.280 nan 0.000 0.460 173 T N 4.172 117.944 114.554 -1.304 0.000 2.909 173 T HA 0.209 4.559 4.350 -0.000 0.000 0.299 173 T C -2.028 171.978 174.700 -1.156 0.000 1.073 173 T CA -0.726 60.755 62.100 -1.031 0.000 0.999 173 T CB 0.956 69.517 68.868 -0.512 0.000 1.098 173 T HN 0.726 nan 8.240 nan 0.000 0.477 174 D N 2.829 122.877 120.400 -0.588 0.000 2.380 174 D HA 0.539 5.179 4.640 -0.000 0.000 0.230 174 D C 0.269 176.487 176.300 -0.137 0.000 1.154 174 D CA -0.507 53.354 54.000 -0.231 0.000 0.859 174 D CB 0.985 41.776 40.800 -0.015 0.000 1.045 174 D HN 0.582 nan 8.370 nan 0.000 0.495 175 A N 3.045 125.811 122.820 -0.091 0.000 2.535 175 A HA 0.109 4.429 4.320 -0.000 0.000 0.273 175 A C 1.778 179.340 177.584 -0.038 0.000 1.267 175 A CA 0.335 52.349 52.037 -0.038 0.000 0.940 175 A CB -0.420 18.589 19.000 0.014 0.000 1.101 175 A HN 0.594 nan 8.150 nan 0.000 0.521 176 T N -2.320 112.198 114.554 -0.059 0.000 2.699 176 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 176 T C 1.786 176.441 174.700 -0.076 0.000 1.036 176 T CA 1.972 64.035 62.100 -0.061 0.000 1.147 176 T CB -0.368 68.453 68.868 -0.078 0.000 0.862 176 T HN 0.568 nan 8.240 nan 0.000 0.446 177 A N 1.387 124.141 122.820 -0.109 0.000 1.975 177 A HA 0.193 4.513 4.320 -0.000 0.000 0.215 177 A C 2.652 180.206 177.584 -0.050 0.000 1.170 177 A CA 1.440 53.425 52.037 -0.086 0.000 0.656 177 A CB -0.529 18.393 19.000 -0.130 0.000 0.821 177 A HN 0.745 nan 8.150 nan 0.000 0.449 178 S N -0.878 114.794 115.700 -0.046 0.000 2.456 178 S HA 0.183 4.653 4.470 -0.000 0.000 0.224 178 S C 0.639 175.196 174.600 -0.072 0.000 1.035 178 S CA -0.095 58.085 58.200 -0.034 0.000 0.940 178 S CB -0.759 62.447 63.200 0.010 0.000 0.799 178 S HN 0.349 nan 8.310 nan 0.000 0.508 179 L N 3.173 124.349 121.223 -0.079 0.000 2.578 179 L HA 0.415 4.755 4.340 -0.000 0.000 0.279 179 L C 1.348 178.125 176.870 -0.154 0.000 1.227 179 L CA 1.666 56.431 54.840 -0.126 0.000 0.900 179 L CB -0.220 41.737 42.059 -0.170 0.000 1.144 179 L HN 0.591 nan 8.230 nan 0.000 0.496 180 G N 2.752 111.449 108.800 -0.172 0.000 2.284 180 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.247 180 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.247 180 G C 0.831 175.536 174.900 -0.325 0.000 1.012 180 G CA 0.417 45.410 45.100 -0.179 0.000 0.618 180 G HN 1.300 nan 8.290 nan 0.000 0.521 181 G N -0.465 108.052 108.800 -0.471 0.000 2.784 181 G HA2 0.387 4.347 3.960 -0.000 0.000 0.208 181 G HA3 0.387 4.347 3.960 -0.000 0.000 0.208 181 G C 0.383 175.110 174.900 -0.288 0.000 1.120 181 G CA 0.636 45.221 45.100 -0.859 0.000 0.774 181 G HN 0.546 nan 8.290 nan 0.000 0.528 182 N N 0.398 119.011 118.700 -0.145 0.000 2.312 182 N HA 0.353 5.093 4.740 -0.000 0.000 0.296 182 N C -3.201 172.312 175.510 0.004 0.000 1.193 182 N CA -1.276 51.760 53.050 -0.023 0.000 0.773 182 N CB 2.416 40.917 38.487 0.024 0.000 1.435 182 N HN -0.209 nan 8.380 nan 0.000 0.484 183 P HA 0.113 nan 4.420 nan 0.000 0.266 183 P C -0.827 176.528 177.300 0.092 0.000 1.195 183 P CA 0.021 63.170 63.100 0.083 0.000 0.768 183 P CB 0.481 32.303 31.700 0.203 0.000 0.838 184 L N 2.455 123.587 121.223 -0.151 0.000 2.676 184 L HA 0.283 4.623 4.340 -0.000 0.000 0.262 184 L C -1.151 175.330 176.870 -0.649 0.000 0.965 184 L CA -0.079 54.556 54.840 -0.341 0.000 0.920 184 L CB 1.414 43.425 42.059 -0.080 0.000 1.260 184 L HN 0.152 nan 8.230 nan 0.000 0.422 185 E N 3.646 122.974 120.200 -1.454 0.000 2.103 185 E HA 0.298 4.648 4.350 -0.000 0.000 0.254 185 E C 0.584 176.729 176.600 -0.758 0.000 0.940 185 E CA -0.237 55.513 56.400 -1.083 0.000 0.771 185 E CB 1.273 30.220 29.700 -1.256 0.000 1.153 185 E HN 0.656 nan 8.360 nan 0.000 0.428 186 T N 1.655 116.010 114.554 -0.332 0.000 2.652 186 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 186 T C 0.951 175.598 174.700 -0.088 0.000 1.039 186 T CA 1.462 63.472 62.100 -0.149 0.000 1.153 186 T CB 0.079 68.897 68.868 -0.082 0.000 0.863 186 T HN 0.275 nan 8.240 nan 0.000 0.428 187 D N 0.808 121.151 120.400 -0.095 0.000 2.162 187 D HA 0.070 4.710 4.640 -0.000 0.000 0.203 187 D C 2.328 178.629 176.300 0.003 0.000 0.967 187 D CA 0.975 54.955 54.000 -0.034 0.000 0.840 187 D CB -0.643 40.135 40.800 -0.038 0.000 0.972 187 D HN 0.395 nan 8.370 nan 0.000 0.482 188 V N -0.096 119.781 119.914 -0.061 0.000 2.626 188 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 188 V C 1.443 177.704 176.094 0.278 0.000 1.067 188 V CA 1.237 63.556 62.300 0.032 0.000 1.081 188 V CB -0.561 31.227 31.823 -0.058 0.000 0.686 188 V HN 0.124 nan 8.190 nan 0.000 0.468 189 W N 0.192 121.535 121.300 0.072 0.000 3.239 189 W HA 0.522 5.182 4.660 -0.000 0.000 0.368 189 W C 1.453 178.087 176.519 0.192 0.000 1.154 189 W CA -0.420 57.000 57.345 0.125 0.000 1.860 189 W CB -0.728 28.820 29.460 0.146 0.000 1.094 189 W HN 0.561 nan 8.180 nan 0.000 0.643 190 G N 1.381 110.370 108.800 0.315 0.000 2.225 190 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 190 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 190 G C 0.118 175.207 174.900 0.316 0.000 1.024 190 G CA -0.147 45.108 45.100 0.257 0.000 0.784 190 G HN 0.208 nan 8.290 nan 0.000 0.507 191 L N -0.000 121.355 121.223 0.220 0.000 2.426 191 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 191 L C 1.214 178.089 176.870 0.009 0.000 1.169 191 L CA -0.219 54.627 54.840 0.010 0.000 0.836 191 L CB 0.592 42.530 42.059 -0.201 0.000 1.112 191 L HN 0.109 nan 8.230 nan 0.000 0.465 192 D N 1.861 122.267 120.400 0.011 0.000 2.324 192 D HA 0.199 4.839 4.640 -0.000 0.000 0.212 192 D C 0.118 176.413 176.300 -0.010 0.000 0.984 192 D CA 0.534 54.554 54.000 0.032 0.000 0.885 192 D CB 0.840 41.694 40.800 0.090 0.000 0.996 192 D HN 0.513 nan 8.370 nan 0.000 0.505 193 A N 0.657 123.460 122.820 -0.028 0.000 2.488 193 A HA 0.560 4.880 4.320 -0.000 0.000 0.295 193 A C -1.162 176.376 177.584 -0.077 0.000 1.045 193 A CA -0.517 51.520 52.037 -0.001 0.000 0.703 193 A CB 1.769 20.851 19.000 0.137 0.000 1.271 193 A HN -0.106 nan 8.150 nan 0.000 0.400 194 V N 1.627 121.424 119.914 -0.196 0.000 2.709 194 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 194 V C 0.063 176.059 176.094 -0.163 0.000 1.062 194 V CA -0.340 61.800 62.300 -0.266 0.000 0.901 194 V CB 1.946 33.588 31.823 -0.302 0.000 1.003 194 V HN 1.273 nan 8.190 nan 0.000 0.425 195 S N 2.626 118.328 115.700 0.003 0.000 2.513 195 S HA 0.987 5.457 4.470 -0.000 0.000 0.299 195 S C -0.394 174.275 174.600 0.115 0.000 1.087 195 S CA -0.058 58.193 58.200 0.084 0.000 1.012 195 S CB 2.293 65.580 63.200 0.144 0.000 1.044 195 S HN 1.500 nan 8.310 nan 0.000 0.485 196 A N 1.788 124.690 122.820 0.138 0.000 2.539 196 A HA 1.068 5.388 4.320 -0.000 0.000 0.272 196 A C 0.140 177.739 177.584 0.025 0.000 1.286 196 A CA -0.605 51.480 52.037 0.079 0.000 0.792 196 A CB 1.007 20.053 19.000 0.077 0.000 1.355 196 A HN 1.715 nan 8.150 nan 0.000 0.472 197 G N -2.275 106.526 108.800 0.001 0.000 2.708 197 G HA2 0.499 4.459 3.960 -0.000 0.000 0.289 197 G HA3 0.499 4.459 3.960 -0.000 0.000 0.289 197 G C -0.052 174.858 174.900 0.016 0.000 1.416 197 G CA -0.378 44.727 45.100 0.008 0.000 0.829 197 G HN 0.337 nan 8.290 nan 0.000 0.480 198 M N -0.204 119.417 119.600 0.036 0.000 2.556 198 M HA 0.128 4.608 4.480 -0.000 0.000 0.264 198 M C 1.637 177.970 176.300 0.056 0.000 1.163 198 M CA 0.540 55.873 55.300 0.054 0.000 1.186 198 M CB -1.077 31.562 32.600 0.066 0.000 1.321 198 M HN 0.709 nan 8.290 nan 0.000 0.485 202 L N 1.472 122.743 121.223 0.081 0.000 2.221 202 L HA 0.459 4.799 4.340 -0.000 0.000 0.202 202 L C 1.721 178.642 176.870 0.085 0.000 1.074 202 L CA 2.585 57.471 54.840 0.076 0.000 0.795 202 L CB -0.617 41.486 42.059 0.073 0.000 0.960 202 L HN 0.546 nan 8.230 nan 0.000 0.458 203 G N -0.230 108.620 108.800 0.084 0.000 2.473 203 G HA2 0.207 4.167 3.960 -0.000 0.000 0.289 203 G HA3 0.207 4.167 3.960 -0.000 0.000 0.289 203 G C 0.547 175.470 174.900 0.039 0.000 1.084 203 G CA 0.275 45.419 45.100 0.074 0.000 1.215 203 G HN 0.966 nan 8.290 nan 0.000 0.527 204 G N 0.199 109.026 108.800 0.046 0.000 2.604 204 G HA2 0.364 4.324 3.960 -0.000 0.000 0.225 204 G HA3 0.364 4.324 3.960 -0.000 0.000 0.225 204 G C -2.031 172.903 174.900 0.056 0.000 1.059 204 G CA -0.042 45.094 45.100 0.060 0.000 1.203 204 G HN 0.964 nan 8.290 nan 0.000 0.630 205 P HA 0.527 nan 4.420 nan 0.000 0.292 205 P C 0.653 177.989 177.300 0.060 0.000 1.283 205 P CA -0.158 62.975 63.100 0.055 0.000 0.835 205 P CB 1.568 33.297 31.700 0.050 0.000 1.017 206 S N 0.895 116.631 115.700 0.061 0.000 2.573 206 S HA 0.431 4.901 4.470 -0.000 0.000 0.277 206 S C 1.090 175.730 174.600 0.066 0.000 1.346 206 S CA 0.686 58.924 58.200 0.064 0.000 1.034 206 S CB -0.262 62.979 63.200 0.068 0.000 0.879 206 S HN 0.923 nan 8.310 nan 0.000 0.528 207 G N 0.756 109.599 108.800 0.072 0.000 2.559 207 G HA2 0.068 4.028 3.960 -0.000 0.000 0.202 207 G HA3 0.068 4.028 3.960 -0.000 0.000 0.202 207 G C -0.075 174.880 174.900 0.091 0.000 0.992 207 G CA 0.014 45.162 45.100 0.080 0.000 0.764 207 G HN 1.047 nan 8.290 nan 0.000 0.525 208 T N 0.330 114.932 114.554 0.080 0.000 2.933 208 T HA 0.629 4.979 4.350 -0.000 0.000 0.305 208 T C -0.906 173.820 174.700 0.043 0.000 1.092 208 T CA 0.097 62.242 62.100 0.075 0.000 1.008 208 T CB 2.020 70.933 68.868 0.076 0.000 1.102 208 T HN 0.484 nan 8.240 nan 0.000 0.469 209 S N 3.354 119.072 115.700 0.028 0.000 2.718 209 S HA 0.539 5.009 4.470 -0.000 0.000 0.294 209 S C -2.823 171.745 174.600 -0.054 0.000 1.157 209 S CA -1.598 56.603 58.200 0.001 0.000 1.121 209 S CB 0.356 63.569 63.200 0.021 0.000 1.015 209 S HN 0.279 nan 8.310 nan 0.000 0.479 210 P HA 0.298 nan 4.420 nan 0.000 0.271 210 P C -0.600 176.711 177.300 0.018 0.000 1.226 210 P CA -0.166 62.835 63.100 -0.165 0.000 0.765 210 P CB 0.221 31.683 31.700 -0.397 0.000 0.835 211 I N -0.709 119.782 120.570 -0.132 0.000 2.785 211 I HA 0.804 4.974 4.170 -0.000 0.000 0.302 211 I C -0.684 175.176 176.117 -0.428 0.000 1.069 211 I CA -0.695 60.457 61.300 -0.246 0.000 1.045 211 I CB 2.790 40.685 38.000 -0.174 0.000 1.236 211 I HN 0.120 nan 8.210 nan 0.000 0.429 212 T N 5.720 119.908 114.554 -0.610 0.000 2.893 212 T HA 0.730 5.080 4.350 -0.000 0.000 0.293 212 T C -1.206 173.331 174.700 -0.271 0.000 1.027 212 T CA -0.553 61.251 62.100 -0.493 0.000 0.988 212 T CB 1.178 69.588 68.868 -0.765 0.000 1.043 212 T HN 0.596 nan 8.240 nan 0.000 0.461 213 L N 4.009 125.162 121.223 -0.117 0.000 2.406 213 L HA 0.537 4.877 4.340 -0.000 0.000 0.272 213 L C 0.626 177.509 176.870 0.021 0.000 0.980 213 L CA -1.073 53.746 54.840 -0.035 0.000 0.831 213 L CB 2.198 44.257 42.059 -0.000 0.000 1.253 213 L HN 0.776 nan 8.230 nan 0.000 0.406 214 S N 1.698 117.403 115.700 0.007 0.000 2.608 214 S HA 0.393 4.863 4.470 -0.000 0.000 0.261 214 S C 1.330 175.969 174.600 0.065 0.000 1.314 214 S CA 0.053 58.269 58.200 0.026 0.000 0.992 214 S CB 1.582 64.796 63.200 0.022 0.000 0.935 214 S HN 0.715 nan 8.310 nan 0.000 0.564 215 A N 1.221 124.077 122.820 0.060 0.000 1.940 215 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 215 A C 2.300 179.924 177.584 0.066 0.000 1.176 215 A CA 1.795 53.877 52.037 0.075 0.000 0.631 215 A CB -0.886 18.144 19.000 0.050 0.000 0.814 215 A HN 0.941 nan 8.150 nan 0.000 0.446 216 R N -1.630 118.901 120.500 0.052 0.000 2.115 216 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 216 R C 2.155 178.479 176.300 0.040 0.000 1.111 216 R CA 1.473 57.601 56.100 0.046 0.000 0.976 216 R CB -0.206 30.123 30.300 0.049 0.000 0.870 216 R HN 0.410 nan 8.270 nan 0.000 0.445 217 M N 0.679 120.303 119.600 0.039 0.000 2.123 217 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 217 M C 2.052 178.355 176.300 0.006 0.000 1.069 217 M CA 1.812 57.124 55.300 0.020 0.000 1.133 217 M CB -0.596 32.010 32.600 0.011 0.000 1.356 217 M HN 0.236 nan 8.290 nan 0.000 0.415 218 E N -0.110 120.109 120.200 0.032 0.000 2.118 218 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 218 E C 1.823 178.423 176.600 0.001 0.000 0.992 218 E CA 1.701 58.105 56.400 0.008 0.000 0.804 218 E CB -0.609 29.169 29.700 0.129 0.000 0.741 218 E HN 0.582 nan 8.360 nan 0.000 0.458 219 E N 0.839 121.058 120.200 0.030 0.000 2.058 219 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 219 E C 2.113 178.715 176.600 0.003 0.000 0.997 219 E CA 1.364 57.778 56.400 0.023 0.000 0.801 219 E CB -0.255 29.464 29.700 0.032 0.000 0.746 219 E HN 0.409 nan 8.360 nan 0.000 0.450 220 A N 0.879 123.700 122.820 0.001 0.000 1.933 220 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 220 A C 2.154 179.722 177.584 -0.027 0.000 1.175 220 A CA 1.403 53.435 52.037 -0.008 0.000 0.628 220 A CB -0.547 18.452 19.000 -0.002 0.000 0.814 220 A HN 0.328 nan 8.150 nan 0.000 0.444 221 I N -1.515 119.028 120.570 -0.046 0.000 2.286 221 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 221 I C 2.569 178.641 176.117 -0.076 0.000 1.104 221 I CA 1.134 62.389 61.300 -0.074 0.000 1.397 221 I CB -0.220 37.713 38.000 -0.112 0.000 1.072 221 I HN 0.112 nan 8.210 nan 0.000 0.417 222 R N 0.787 121.248 120.500 -0.065 0.000 2.193 222 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 222 R C 2.211 178.492 176.300 -0.032 0.000 1.110 222 R CA 0.936 57.005 56.100 -0.051 0.000 0.988 222 R CB -0.289 29.995 30.300 -0.027 0.000 0.871 222 R HN 0.276 nan 8.270 nan 0.000 0.458 223 R N -0.195 120.289 120.500 -0.026 0.000 2.189 223 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 223 R C 1.159 177.440 176.300 -0.032 0.000 1.092 223 R CA 0.839 56.927 56.100 -0.019 0.000 0.989 223 R CB 0.061 30.355 30.300 -0.011 0.000 0.876 223 R HN 0.124 nan 8.270 nan 0.000 0.457 224 R N 1.322 121.793 120.500 -0.048 0.000 2.359 224 R HA 0.061 4.401 4.340 -0.000 0.000 0.231 224 R C 0.318 176.570 176.300 -0.079 0.000 0.913 224 R CA -0.100 55.959 56.100 -0.068 0.000 1.075 224 R CB -0.007 30.246 30.300 -0.078 0.000 1.087 224 R HN 0.051 nan 8.270 nan 0.000 0.515 225 K N 1.250 121.612 120.400 -0.065 0.000 2.491 225 K HA -0.058 4.262 4.320 -0.000 0.000 0.279 225 K C -0.855 175.705 176.600 -0.066 0.000 1.026 225 K CA 0.455 56.702 56.287 -0.067 0.000 1.070 225 K CB 0.402 32.874 32.500 -0.047 0.000 0.887 225 K HN 0.111 nan 8.250 nan 0.000 0.481 226 C N 5.931 125.183 119.300 -0.080 0.000 3.102 226 C HA 0.267 4.727 4.460 -0.000 0.000 0.363 226 C C -1.069 173.867 174.990 -0.089 0.000 1.048 226 C CA -0.840 58.132 59.018 -0.077 0.000 1.330 226 C CB -0.054 27.638 27.740 -0.081 0.000 1.771 226 C HN 0.647 nan 8.230 nan 0.000 0.526 227 V N 5.744 125.581 119.914 -0.129 0.000 2.521 227 V HA 0.175 4.295 4.120 -0.000 0.000 0.286 227 V C 0.946 176.975 176.094 -0.108 0.000 1.034 227 V CA 0.339 62.528 62.300 -0.184 0.000 1.045 227 V CB 0.960 32.499 31.823 -0.473 0.000 0.974 227 V HN 0.844 nan 8.190 nan 0.000 0.480 228 E N 3.635 123.795 120.200 -0.066 0.000 2.568 228 E HA -0.131 4.218 4.350 -0.000 0.000 0.262 228 E C 1.133 177.711 176.600 -0.037 0.000 0.961 228 E CA 0.347 56.722 56.400 -0.041 0.000 0.945 228 E CB 0.574 30.253 29.700 -0.036 0.000 0.924 228 E HN 0.828 nan 8.360 nan 0.000 0.467 229 E N 3.036 123.221 120.200 -0.024 0.000 2.070 229 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 229 E C 1.682 178.281 176.600 -0.003 0.000 1.004 229 E CA 1.617 58.011 56.400 -0.010 0.000 0.805 229 E CB -0.405 29.290 29.700 -0.008 0.000 0.744 229 E HN 0.768 nan 8.360 nan 0.000 0.451 230 G N 0.976 109.770 108.800 -0.009 0.000 2.470 230 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 230 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 230 G C 1.403 176.308 174.900 0.008 0.000 1.121 230 G CA 0.972 46.070 45.100 -0.004 0.000 0.766 230 G HN 0.502 nan 8.290 nan 0.000 0.553 231 I N -2.856 117.719 120.570 0.009 0.000 3.833 231 I HA 0.486 4.656 4.170 -0.000 0.000 0.328 231 I C 0.442 176.597 176.117 0.063 0.000 1.554 231 I CA -0.735 60.585 61.300 0.033 0.000 1.116 231 I CB 0.433 38.450 38.000 0.028 0.000 1.182 231 I HN -0.179 nan 8.210 nan 0.000 0.459 232 R N 2.851 123.387 120.500 0.061 0.000 2.254 232 R HA 0.408 4.748 4.340 -0.000 0.000 0.318 232 R C 0.033 176.455 176.300 0.204 0.000 1.031 232 R CA 0.009 56.190 56.100 0.135 0.000 0.905 232 R CB 1.057 31.391 30.300 0.056 0.000 1.050 232 R HN 0.446 nan 8.270 nan 0.000 0.456 233 T N -0.514 114.262 114.554 0.369 0.000 2.944 233 T HA 0.195 4.545 4.350 -0.000 0.000 0.284 233 T C 0.575 175.309 174.700 0.057 0.000 1.010 233 T CA -0.946 61.218 62.100 0.105 0.000 1.025 233 T CB 1.410 70.246 68.868 -0.053 0.000 1.079 233 T HN 0.464 nan 8.240 nan 0.000 0.516 234 D N 0.411 120.812 120.400 0.002 0.000 2.378 234 D HA 0.081 4.721 4.640 -0.000 0.000 0.227 234 D C 1.777 178.058 176.300 -0.033 0.000 1.012 234 D CA 0.499 54.499 54.000 -0.000 0.000 0.905 234 D CB -0.045 40.754 40.800 -0.002 0.000 0.895 234 D HN 0.728 nan 8.370 nan 0.000 0.532 235 A N -0.101 122.653 122.820 -0.110 0.000 2.218 235 A HA 0.001 4.321 4.320 -0.000 0.000 0.209 235 A C 0.485 177.974 177.584 -0.157 0.000 1.168 235 A CA 0.078 52.026 52.037 -0.149 0.000 0.804 235 A CB -0.269 18.608 19.000 -0.205 0.000 0.834 235 A HN 0.227 nan 8.150 nan 0.000 0.482 236 H N 0.725 119.800 119.070 0.008 0.000 2.548 236 H HA 0.515 5.071 4.556 -0.000 0.000 0.331 236 H C 0.096 175.426 175.328 0.004 0.000 1.093 236 H CA -0.335 55.717 56.048 0.008 0.000 1.367 236 H CB 0.706 30.473 29.762 0.008 0.000 1.455 236 H HN 0.421 nan 8.280 nan 0.000 0.519 237 R N 2.136 122.724 120.500 0.147 0.000 2.621 237 R HA 0.316 4.656 4.340 -0.000 0.000 0.284 237 R C -1.337 174.992 176.300 0.048 0.000 0.998 237 R CA -1.124 55.020 56.100 0.074 0.000 0.895 237 R CB 1.406 31.735 30.300 0.048 0.000 1.195 237 R HN 0.467 nan 8.270 nan 0.000 0.450 238 D N 1.195 121.609 120.400 0.024 0.000 2.378 238 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 238 D C 0.802 177.103 176.300 0.001 0.000 1.180 238 D CA 0.534 54.535 54.000 0.000 0.000 0.895 238 D CB 0.613 41.408 40.800 -0.008 0.000 1.192 238 D HN 0.646 nan 8.370 nan 0.000 0.438 239 G N -1.246 107.546 108.800 -0.013 0.000 2.563 239 G HA2 0.386 4.346 3.960 -0.000 0.000 0.283 239 G HA3 0.386 4.346 3.960 -0.000 0.000 0.283 239 G C 0.823 175.718 174.900 -0.008 0.000 1.309 239 G CA 0.167 45.261 45.100 -0.010 0.000 1.022 239 G HN 0.504 nan 8.290 nan 0.000 0.501 240 D N -0.957 119.440 120.400 -0.005 0.000 2.234 240 D HA 0.141 4.781 4.640 -0.000 0.000 0.205 240 D C 1.106 177.404 176.300 -0.003 0.000 0.962 240 D CA 1.086 55.085 54.000 -0.001 0.000 0.855 240 D CB -0.031 40.771 40.800 0.004 0.000 0.951 240 D HN 0.544 nan 8.370 nan 0.000 0.500 241 E N -0.040 120.154 120.200 -0.010 0.000 2.250 241 E HA 0.390 4.740 4.350 -0.000 0.000 0.265 241 E C -0.012 176.571 176.600 -0.028 0.000 1.033 241 E CA -0.527 55.867 56.400 -0.011 0.000 0.888 241 E CB 1.141 30.835 29.700 -0.009 0.000 1.151 241 E HN 0.629 nan 8.360 nan 0.000 0.412 242 E N 1.895 122.080 120.200 -0.024 0.000 2.418 242 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 242 E C -0.057 176.449 176.600 -0.156 0.000 1.070 242 E CA -0.225 56.139 56.400 -0.060 0.000 0.931 242 E CB 0.292 29.997 29.700 0.008 0.000 0.954 242 E HN 0.399 nan 8.360 nan 0.000 0.439 243 M N 0.927 120.376 119.600 -0.251 0.000 2.250 243 M HA 0.207 4.687 4.480 -0.000 0.000 0.325 243 M C -0.356 175.635 176.300 -0.514 0.000 1.084 243 M CA -0.035 55.076 55.300 -0.316 0.000 1.161 243 M CB 0.140 32.572 32.600 -0.280 0.000 1.481 243 M HN 0.438 nan 8.290 nan 0.000 0.449 244 I N 2.574 122.954 120.570 -0.316 0.000 2.533 244 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 244 I C -0.655 175.311 176.117 -0.251 0.000 1.109 244 I CA -0.043 61.117 61.300 -0.232 0.000 1.412 244 I CB 0.001 37.949 38.000 -0.086 0.000 1.396 244 I HN 0.569 nan 8.210 nan 0.000 0.543 245 Y N 5.520 125.839 120.300 0.032 0.000 2.734 245 Y HA 0.295 4.845 4.550 -0.000 0.000 0.353 245 Y C 0.747 176.685 175.900 0.063 0.000 1.244 245 Y CA 0.036 58.159 58.100 0.037 0.000 1.950 245 Y CB -0.167 38.310 38.460 0.028 0.000 2.028 245 Y HN 0.533 nan 8.280 nan 0.000 0.421 246 S N 0.492 116.273 115.700 0.135 0.000 2.697 246 S HA 0.055 4.524 4.470 -0.000 0.000 0.313 246 S C 0.183 174.838 174.600 0.092 0.000 0.954 246 S CA -0.851 57.431 58.200 0.137 0.000 0.831 246 S CB 0.219 63.561 63.200 0.237 0.000 1.030 246 S HN 0.536 nan 8.310 nan 0.000 0.466 247 N N 2.758 121.498 118.700 0.067 0.000 2.148 247 N HA -0.015 4.725 4.740 -0.000 0.000 0.186 247 N C 1.510 177.121 175.510 0.170 0.000 1.031 247 N CA 1.819 54.913 53.050 0.072 0.000 0.848 247 N CB -0.349 38.137 38.487 -0.001 0.000 1.005 247 N HN 0.683 nan 8.380 nan 0.000 0.427 248 Y N -0.576 119.666 120.300 -0.098 0.000 2.242 248 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 248 Y C 0.711 176.545 175.900 -0.111 0.000 1.137 248 Y CA 1.352 59.351 58.100 -0.168 0.000 1.181 248 Y CB -0.152 37.985 38.460 -0.538 0.000 0.989 248 Y HN 0.066 nan 8.280 nan 0.000 0.527 249 F N 0.060 120.080 119.950 0.117 0.000 2.645 249 F HA 0.144 4.671 4.527 -0.000 0.000 0.300 249 F C 0.456 176.216 175.800 -0.065 0.000 1.115 249 F CA -0.589 57.405 58.000 -0.010 0.000 1.355 249 F CB -0.481 38.546 39.000 0.044 0.000 1.026 249 F HN -0.089 nan 8.300 nan 0.000 0.536 250 D N 1.352 121.798 120.400 0.077 0.000 2.435 250 D HA 0.058 4.697 4.640 -0.000 0.000 0.230 250 D C 1.254 177.462 176.300 -0.153 0.000 1.215 250 D CA 0.242 54.227 54.000 -0.025 0.000 0.947 250 D CB 0.386 41.185 40.800 -0.002 0.000 1.048 250 D HN 0.256 nan 8.370 nan 0.000 0.512 251 L N 2.852 123.991 121.223 -0.141 0.000 2.362 251 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 251 L C 2.419 179.133 176.870 -0.261 0.000 1.134 251 L CA 0.774 55.490 54.840 -0.207 0.000 0.807 251 L CB -0.120 41.832 42.059 -0.179 0.000 0.927 251 L HN 0.450 nan 8.230 nan 0.000 0.447 252 G N 0.081 108.748 108.800 -0.221 0.000 2.446 252 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 252 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 252 G C 1.620 176.383 174.900 -0.228 0.000 1.168 252 G CA 0.669 45.631 45.100 -0.230 0.000 0.771 252 G HN 0.223 nan 8.290 nan 0.000 0.551 253 M N -0.081 119.395 119.600 -0.206 0.000 2.254 253 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 253 M C 2.645 178.815 176.300 -0.216 0.000 1.066 253 M CA 0.530 55.728 55.300 -0.170 0.000 1.123 253 M CB -0.023 32.532 32.600 -0.075 0.000 1.388 253 M HN 0.115 nan 8.290 nan 0.000 0.425 254 V N 0.470 120.171 119.914 -0.356 0.000 2.343 254 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 254 V C 2.339 178.455 176.094 0.037 0.000 1.051 254 V CA 1.707 63.922 62.300 -0.142 0.000 1.036 254 V CB -0.558 31.144 31.823 -0.203 0.000 0.654 254 V HN 0.502 nan 8.190 nan 0.000 0.451 255 M N -0.259 119.191 119.600 -0.249 0.000 2.108 255 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 255 M C 1.949 178.087 176.300 -0.270 0.000 1.066 255 M CA 1.860 56.834 55.300 -0.544 0.000 1.107 255 M CB -0.653 31.242 32.600 -1.175 0.000 1.356 255 M HN 0.349 nan 8.290 nan 0.000 0.406 256 D N -0.702 119.626 120.400 -0.119 0.000 2.219 256 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 256 D C 1.653 178.089 176.300 0.227 0.000 0.970 256 D CA 1.125 55.162 54.000 0.062 0.000 0.851 256 D CB -0.285 40.541 40.800 0.045 0.000 0.943 256 D HN 0.382 nan 8.370 nan 0.000 0.488 257 Y N -0.106 120.270 120.300 0.128 0.000 2.184 257 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 257 Y C 1.675 177.682 175.900 0.178 0.000 1.129 257 Y CA 1.182 59.375 58.100 0.155 0.000 1.144 257 Y CB -0.645 37.902 38.460 0.144 0.000 0.995 257 Y HN -0.084 nan 8.280 nan 0.000 0.513 258 W N 0.941 122.241 121.300 0.000 0.000 2.584 258 W HA 0.204 4.864 4.660 -0.000 0.000 0.264 258 W C 1.733 178.350 176.519 0.163 0.000 1.264 258 W CA 0.891 58.230 57.345 -0.010 0.000 1.306 258 W CB -0.916 28.614 29.460 0.115 0.000 1.110 258 W HN 0.105 nan 8.180 nan 0.000 0.606 259 G N 0.685 109.783 108.800 0.496 0.000 2.621 259 G HA2 0.138 4.098 3.960 -0.000 0.000 0.271 259 G HA3 0.138 4.098 3.960 -0.000 0.000 0.271 259 G C -1.359 173.689 174.900 0.246 0.000 1.236 259 G CA -0.679 44.708 45.100 0.478 0.000 0.958 259 G HN -0.165 nan 8.290 nan 0.000 0.512 260 P HA -0.143 nan 4.420 nan 0.000 0.219 260 P C 1.258 178.623 177.300 0.108 0.000 1.146 260 P CA 1.358 64.529 63.100 0.118 0.000 0.808 260 P CB 0.205 31.963 31.700 0.095 0.000 0.779 261 E N 0.323 120.606 120.200 0.138 0.000 2.110 261 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 261 E C 0.255 176.927 176.600 0.120 0.000 0.988 261 E CA 0.569 57.042 56.400 0.122 0.000 0.804 261 E CB -0.136 29.654 29.700 0.150 0.000 0.745 261 E HN -0.182 nan 8.360 nan 0.000 0.458 262 R N 0.106 120.703 120.500 0.162 0.000 3.423 262 R HA -0.181 4.159 4.340 -0.000 0.000 0.271 262 R C -0.367 176.133 176.300 0.333 0.000 1.093 262 R CA 0.474 56.708 56.100 0.224 0.000 0.730 262 R CB -2.657 27.757 30.300 0.190 0.000 1.190 262 R HN 0.391 nan 8.270 nan 0.000 0.437 263 L N 1.885 123.293 121.223 0.308 0.000 2.584 263 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 263 L C 0.924 177.994 176.870 0.335 0.000 1.195 263 L CA 0.545 55.547 54.840 0.270 0.000 0.920 263 L CB 0.354 42.534 42.059 0.201 0.000 1.173 263 L HN 0.115 nan 8.230 nan 0.000 0.489 264 N N 4.298 123.139 118.700 0.235 0.000 2.892 264 N HA -0.080 4.660 4.740 -0.000 0.000 0.300 264 N C 1.117 176.608 175.510 -0.032 0.000 1.211 264 N CA 0.216 53.352 53.050 0.143 0.000 1.158 264 N CB -0.085 38.506 38.487 0.173 0.000 1.455 264 N HN 0.601 nan 8.380 nan 0.000 0.524 265 H N 1.373 120.280 119.070 -0.271 0.000 2.333 265 H HA -0.053 4.503 4.556 -0.000 0.000 0.302 265 H C -0.020 175.224 175.328 -0.139 0.000 1.075 265 H CA 1.469 57.409 56.048 -0.180 0.000 1.348 265 H CB 0.479 30.181 29.762 -0.100 0.000 1.393 265 H HN 0.694 nan 8.280 nan 0.000 0.509 266 H N -2.111 116.691 119.070 -0.446 0.000 2.948 266 H HA 0.185 4.740 4.556 -0.000 0.000 0.315 266 H C -1.121 174.001 175.328 -0.344 0.000 1.360 266 H CA -0.635 55.232 56.048 -0.301 0.000 1.125 266 H CB 0.621 30.317 29.762 -0.110 0.000 1.844 266 H HN -0.084 nan 8.280 nan 0.000 0.529 267 T N 1.915 116.393 114.554 -0.125 0.000 2.739 267 T HA 0.075 4.425 4.350 -0.000 0.000 0.298 267 T C 0.349 175.047 174.700 -0.004 0.000 0.929 267 T CA -0.308 61.717 62.100 -0.124 0.000 1.014 267 T CB 0.386 69.232 68.868 -0.037 0.000 0.914 267 T HN 0.445 nan 8.240 nan 0.000 0.509 268 E N 2.988 123.141 120.200 -0.078 0.000 2.558 268 E HA 0.201 4.551 4.350 -0.000 0.000 0.255 268 E C 0.177 176.810 176.600 0.056 0.000 0.968 268 E CA -0.154 56.298 56.400 0.086 0.000 0.939 268 E CB 0.208 29.910 29.700 0.004 0.000 0.921 268 E HN 0.700 nan 8.360 nan 0.000 0.477 269 A N 4.862 127.757 122.820 0.126 0.000 2.639 269 A HA 0.055 4.375 4.320 -0.000 0.000 0.295 269 A C 1.251 178.780 177.584 -0.091 0.000 1.443 269 A CA 0.390 52.450 52.037 0.039 0.000 1.117 269 A CB -0.512 18.540 19.000 0.087 0.000 1.098 269 A HN 0.807 nan 8.150 nan 0.000 0.552 270 T N 1.994 116.428 114.554 -0.200 0.000 2.635 270 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 270 T C 2.031 176.243 174.700 -0.813 0.000 1.040 270 T CA 2.370 64.178 62.100 -0.488 0.000 1.156 270 T CB -0.367 68.250 68.868 -0.419 0.000 0.863 270 T HN 0.665 nan 8.240 nan 0.000 0.430 271 T N 1.900 116.189 114.554 -0.442 0.000 2.684 271 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 271 T C 2.394 177.024 174.700 -0.116 0.000 1.036 271 T CA 1.386 63.347 62.100 -0.231 0.000 1.148 271 T CB -0.642 68.203 68.868 -0.038 0.000 0.863 271 T HN 0.478 nan 8.240 nan 0.000 0.436 272 A N 0.660 123.438 122.820 -0.069 0.000 1.969 272 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 272 A C 2.260 179.870 177.584 0.043 0.000 1.169 272 A CA 1.145 53.194 52.037 0.020 0.000 0.635 272 A CB -0.727 18.305 19.000 0.053 0.000 0.810 272 A HN 0.500 nan 8.150 nan 0.000 0.445 273 L N -1.569 119.635 121.223 -0.032 0.000 2.056 273 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 273 L C 2.224 179.163 176.870 0.114 0.000 1.078 273 L CA 1.563 56.428 54.840 0.042 0.000 0.749 273 L CB -0.330 41.708 42.059 -0.035 0.000 0.901 273 L HN 0.328 nan 8.230 nan 0.000 0.433 274 F N 0.379 120.324 119.950 -0.008 0.000 2.126 274 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 274 F C 2.510 178.291 175.800 -0.031 0.000 1.096 274 F CA 0.983 58.936 58.000 -0.079 0.000 1.255 274 F CB -1.811 37.134 39.000 -0.092 0.000 0.997 274 F HN 0.159 nan 8.300 nan 0.000 0.479 275 G N -0.556 108.364 108.800 0.200 0.000 2.433 275 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 275 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 275 G C 1.935 176.916 174.900 0.136 0.000 1.186 275 G CA 1.116 46.294 45.100 0.130 0.000 0.779 275 G HN 0.470 nan 8.290 nan 0.000 0.543 276 A N 0.573 123.499 122.820 0.177 0.000 1.940 276 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 276 A C 2.325 180.085 177.584 0.292 0.000 1.176 276 A CA 1.947 54.148 52.037 0.274 0.000 0.631 276 A CB -0.487 18.686 19.000 0.289 0.000 0.814 276 A HN 0.378 nan 8.150 nan 0.000 0.446 277 R N -0.560 120.069 120.500 0.215 0.000 2.091 277 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 277 R C 1.950 178.262 176.300 0.019 0.000 1.136 277 R CA 1.651 57.821 56.100 0.117 0.000 0.959 277 R CB -0.220 30.143 30.300 0.106 0.000 0.856 277 R HN 0.486 nan 8.270 nan 0.000 0.437 278 E N 0.305 120.524 120.200 0.032 0.000 2.072 278 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 278 E C 2.155 178.747 176.600 -0.012 0.000 0.985 278 E CA 1.232 57.630 56.400 -0.002 0.000 0.801 278 E CB -0.467 29.233 29.700 0.000 0.000 0.750 278 E HN 0.427 nan 8.360 nan 0.000 0.452 279 C N 0.842 120.154 119.300 0.020 0.000 2.393 279 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 279 C C 2.880 177.833 174.990 -0.062 0.000 1.215 279 C CA 1.252 60.281 59.018 0.019 0.000 1.743 279 C CB -1.136 26.662 27.740 0.096 0.000 2.044 279 C HN 0.509 nan 8.230 nan 0.000 0.464 280 A N -0.296 122.405 122.820 -0.198 0.000 1.930 280 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 280 A C 2.242 179.687 177.584 -0.232 0.000 1.175 280 A CA 1.588 53.383 52.037 -0.402 0.000 0.627 280 A CB -0.602 17.780 19.000 -1.029 0.000 0.815 280 A HN 0.657 nan 8.150 nan 0.000 0.443 281 R N -0.376 120.032 120.500 -0.154 0.000 2.081 281 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 281 R C 1.931 178.199 176.300 -0.053 0.000 1.131 281 R CA 1.490 57.538 56.100 -0.086 0.000 0.960 281 R CB -0.348 29.922 30.300 -0.050 0.000 0.856 281 R HN 0.550 nan 8.270 nan 0.000 0.436 282 L N 0.017 121.217 121.223 -0.039 0.000 2.072 282 L HA -0.138 4.201 4.340 -0.000 0.000 0.205 282 L C 2.379 179.250 176.870 0.002 0.000 1.079 282 L CA 1.029 55.864 54.840 -0.008 0.000 0.752 282 L CB -0.356 41.706 42.059 0.005 0.000 0.906 282 L HN 0.221 nan 8.230 nan 0.000 0.436 283 I N -0.057 120.501 120.570 -0.019 0.000 2.226 283 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 283 I C 2.371 178.474 176.117 -0.024 0.000 1.100 283 I CA 1.476 62.768 61.300 -0.012 0.000 1.374 283 I CB -0.150 37.823 38.000 -0.045 0.000 1.057 283 I HN 0.220 nan 8.210 nan 0.000 0.413 284 L N -0.398 120.791 121.223 -0.057 0.000 2.179 284 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 284 L C 2.530 179.387 176.870 -0.023 0.000 1.096 284 L CA 0.941 55.748 54.840 -0.055 0.000 0.779 284 L CB -0.510 41.501 42.059 -0.080 0.000 0.922 284 L HN 0.296 nan 8.230 nan 0.000 0.443 285 Q N -0.087 119.708 119.800 -0.008 0.000 2.084 285 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 285 Q C 2.123 178.153 176.000 0.050 0.000 0.978 285 Q CA 1.675 57.488 55.803 0.016 0.000 0.844 285 Q CB 0.010 28.757 28.738 0.015 0.000 0.898 285 Q HN 0.466 nan 8.270 nan 0.000 0.426 286 E N -0.416 119.823 120.200 0.064 0.000 2.107 286 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 286 E C 0.058 176.757 176.600 0.166 0.000 0.982 286 E CA 0.730 57.203 56.400 0.121 0.000 0.809 286 E CB 0.223 29.994 29.700 0.119 0.000 0.756 286 E HN 0.326 nan 8.360 nan 0.000 0.459 287 G N 0.366 109.202 108.800 0.059 0.000 3.067 287 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 287 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 287 G C -0.044 174.834 174.900 -0.036 0.000 1.119 287 G CA -0.097 44.978 45.100 -0.042 0.000 0.790 287 G HN 0.205 nan 8.290 nan 0.000 0.605 288 L N 1.118 122.289 121.223 -0.087 0.000 2.056 288 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 288 L C 2.346 179.186 176.870 -0.050 0.000 1.078 288 L CA 2.846 57.646 54.840 -0.066 0.000 0.749 288 L CB -0.406 41.597 42.059 -0.093 0.000 0.901 288 L HN 0.687 nan 8.230 nan 0.000 0.433 289 D N -1.109 119.222 120.400 -0.114 0.000 2.097 289 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 289 D C 2.130 178.471 176.300 0.068 0.000 0.989 289 D CA 1.543 55.497 54.000 -0.076 0.000 0.827 289 D CB -0.310 40.382 40.800 -0.181 0.000 0.966 289 D HN 0.355 nan 8.370 nan 0.000 0.456 290 Y N 1.275 121.589 120.300 0.023 0.000 2.274 290 Y HA -0.006 4.544 4.550 -0.000 0.000 0.290 290 Y C 2.626 178.564 175.900 0.064 0.000 1.145 290 Y CA 0.565 58.687 58.100 0.037 0.000 1.203 290 Y CB -1.128 37.350 38.460 0.031 0.000 0.984 290 Y HN -0.033 nan 8.280 nan 0.000 0.533 291 G N -0.078 108.849 108.800 0.212 0.000 2.404 291 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 291 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 291 G C 1.795 176.839 174.900 0.240 0.000 1.174 291 G CA 0.963 46.184 45.100 0.202 0.000 0.780 291 G HN 0.382 nan 8.290 nan 0.000 0.537 292 I N 1.471 122.118 120.570 0.128 0.000 2.202 292 I HA -0.116 4.054 4.170 -0.000 0.000 0.242 292 I C 3.269 179.478 176.117 0.152 0.000 1.091 292 I CA 0.991 62.346 61.300 0.093 0.000 1.368 292 I CB -0.182 37.837 38.000 0.032 0.000 1.058 292 I HN 0.218 nan 8.210 nan 0.000 0.410 293 A N 0.685 123.592 122.820 0.144 0.000 1.978 293 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 293 A C 2.415 180.061 177.584 0.104 0.000 1.170 293 A CA 1.963 54.072 52.037 0.121 0.000 0.636 293 A CB -0.698 18.383 19.000 0.135 0.000 0.810 293 A HN 0.392 nan 8.150 nan 0.000 0.448 294 R N -1.240 119.352 120.500 0.152 0.000 2.073 294 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 294 R C 2.142 178.535 176.300 0.156 0.000 1.134 294 R CA 1.659 57.840 56.100 0.135 0.000 0.952 294 R CB -0.482 29.928 30.300 0.183 0.000 0.850 294 R HN 0.729 nan 8.270 nan 0.000 0.433 295 H N 0.060 119.200 119.070 0.117 0.000 2.353 295 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 295 H C 2.038 177.411 175.328 0.075 0.000 1.090 295 H CA 1.717 57.832 56.048 0.112 0.000 1.327 295 H CB 0.035 29.845 29.762 0.080 0.000 1.383 295 H HN 0.232 nan 8.280 nan 0.000 0.508 296 K N 0.864 121.366 120.400 0.171 0.000 2.032 296 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 296 K C 2.334 178.950 176.600 0.027 0.000 1.048 296 K CA 1.141 57.478 56.287 0.085 0.000 0.927 296 K CB -0.207 32.334 32.500 0.068 0.000 0.712 296 K HN 0.051 nan 8.250 nan 0.000 0.441 297 L N 1.121 122.330 121.223 -0.023 0.000 2.012 297 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 297 L C 2.219 179.004 176.870 -0.142 0.000 1.073 297 L CA 1.917 56.702 54.840 -0.092 0.000 0.748 297 L CB -0.506 41.407 42.059 -0.243 0.000 0.891 297 L HN 0.328 nan 8.230 nan 0.000 0.431 298 H N -1.111 117.993 119.070 0.056 0.000 2.482 298 H HA 0.140 4.695 4.556 -0.000 0.000 0.286 298 H C 2.086 177.392 175.328 -0.037 0.000 1.017 298 H CA 0.918 56.986 56.048 0.034 0.000 1.322 298 H CB -0.443 29.342 29.762 0.038 0.000 1.426 298 H HN 0.506 nan 8.280 nan 0.000 0.546 299 G N 1.054 109.896 108.800 0.070 0.000 2.402 299 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 299 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 299 G C 1.242 176.100 174.900 -0.070 0.000 1.162 299 G CA 0.709 45.820 45.100 0.019 0.000 0.777 299 G HN 0.288 nan 8.290 nan 0.000 0.539 300 D N 0.740 121.058 120.400 -0.135 0.000 2.224 300 D HA 0.080 4.720 4.640 -0.000 0.000 0.205 300 D C 2.697 178.651 176.300 -0.576 0.000 0.965 300 D CA 0.936 54.761 54.000 -0.292 0.000 0.852 300 D CB -0.186 40.464 40.800 -0.249 0.000 0.947 300 D HN 0.307 nan 8.370 nan 0.000 0.494 301 A N 0.522 123.003 122.820 -0.566 0.000 1.872 301 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 301 A C 2.114 179.539 177.584 -0.265 0.000 1.187 301 A CA 0.750 52.449 52.037 -0.564 0.000 0.614 301 A CB -0.695 17.992 19.000 -0.521 0.000 0.826 301 A HN 0.237 nan 8.150 nan 0.000 0.442 302 L N 0.152 121.288 121.223 -0.145 0.000 2.012 302 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 302 L C 2.393 179.214 176.870 -0.081 0.000 1.073 302 L CA 2.004 56.795 54.840 -0.082 0.000 0.748 302 L CB -0.461 41.573 42.059 -0.042 0.000 0.891 302 L HN 0.171 nan 8.230 nan 0.000 0.431 303 V N -0.326 119.531 119.914 -0.095 0.000 2.287 303 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 303 V C 2.577 178.626 176.094 -0.074 0.000 1.053 303 V CA 2.215 64.474 62.300 -0.068 0.000 1.027 303 V CB -0.776 31.005 31.823 -0.070 0.000 0.646 303 V HN 0.451 nan 8.190 nan 0.000 0.447 304 K N 0.151 120.470 120.400 -0.135 0.000 2.147 304 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 304 K C 2.199 178.767 176.600 -0.053 0.000 1.049 304 K CA 1.334 57.558 56.287 -0.105 0.000 0.936 304 K CB -0.515 31.884 32.500 -0.170 0.000 0.722 304 K HN 0.578 nan 8.250 nan 0.000 0.446 305 G N 1.126 109.889 108.800 -0.061 0.000 2.421 305 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 305 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 305 G C 1.410 176.309 174.900 -0.002 0.000 1.143 305 G CA 0.169 45.253 45.100 -0.026 0.000 0.784 305 G HN 0.039 nan 8.290 nan 0.000 0.541 306 I N 0.764 121.331 120.570 -0.004 0.000 2.233 306 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 306 I C 2.801 178.946 176.117 0.048 0.000 1.093 306 I CA 1.045 62.361 61.300 0.027 0.000 1.380 306 I CB -1.174 36.844 38.000 0.030 0.000 1.067 306 I HN 0.295 nan 8.210 nan 0.000 0.413 307 Q N 0.477 120.295 119.800 0.030 0.000 2.135 307 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 307 Q C 2.094 178.122 176.000 0.047 0.000 0.981 307 Q CA 1.864 57.690 55.803 0.037 0.000 0.856 307 Q CB -0.196 28.552 28.738 0.017 0.000 0.902 307 Q HN 0.524 nan 8.270 nan 0.000 0.425 308 A N -0.089 122.755 122.820 0.040 0.000 2.238 308 A HA 0.049 4.369 4.320 -0.000 0.000 0.208 308 A C 1.638 179.261 177.584 0.065 0.000 1.177 308 A CA 0.168 52.234 52.037 0.048 0.000 0.804 308 A CB -0.155 18.870 19.000 0.043 0.000 0.823 308 A HN 0.305 nan 8.150 nan 0.000 0.482 309 M N -1.059 118.590 119.600 0.082 0.000 2.495 309 M HA 0.191 4.671 4.480 -0.000 0.000 0.237 309 M C 1.163 177.571 176.300 0.181 0.000 1.131 309 M CA 0.922 56.294 55.300 0.121 0.000 1.032 309 M CB 0.237 32.908 32.600 0.118 0.000 1.513 309 M HN 0.603 nan 8.290 nan 0.000 0.488 310 G N 1.548 110.435 108.800 0.145 0.000 2.136 310 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 310 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 310 G C -0.245 174.790 174.900 0.226 0.000 0.989 310 G CA -0.113 45.087 45.100 0.166 0.000 0.682 310 G HN 0.449 nan 8.290 nan 0.000 0.522 311 L N 0.543 121.872 121.223 0.178 0.000 2.309 311 L HA 0.570 4.909 4.340 -0.000 0.000 0.282 311 L C 0.678 177.610 176.870 0.104 0.000 1.036 311 L CA -1.065 53.862 54.840 0.145 0.000 0.806 311 L CB 1.136 43.274 42.059 0.132 0.000 1.220 311 L HN 0.216 nan 8.230 nan 0.000 0.429 312 E N 0.934 121.187 120.200 0.088 0.000 2.374 312 E HA 0.340 4.690 4.350 -0.000 0.000 0.260 312 E C -0.265 176.388 176.600 0.087 0.000 1.101 312 E CA -0.493 55.953 56.400 0.076 0.000 0.907 312 E CB 0.817 30.558 29.700 0.067 0.000 1.014 312 E HN 0.636 nan 8.360 nan 0.000 0.427 313 T N -1.276 113.332 114.554 0.090 0.000 2.932 313 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 313 T C -0.880 173.919 174.700 0.163 0.000 1.039 313 T CA -0.864 61.306 62.100 0.117 0.000 1.024 313 T CB 0.814 69.729 68.868 0.078 0.000 1.090 313 T HN 0.369 nan 8.240 nan 0.000 0.496 314 F N 0.998 120.971 119.950 0.038 0.000 2.436 314 F HA 0.655 5.182 4.527 -0.000 0.000 0.340 314 F C 0.660 176.495 175.800 0.059 0.000 1.113 314 F CA 0.874 58.901 58.000 0.047 0.000 1.022 314 F CB 0.675 39.705 39.000 0.051 0.000 1.128 314 F HN 1.331 nan 8.300 nan 0.000 0.466 315 G N 4.579 112.862 108.800 -0.861 0.000 2.548 315 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.208 315 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.208 315 G C -1.568 173.159 174.900 -0.287 0.000 1.308 315 G CA -0.374 44.283 45.100 -0.739 0.000 0.924 315 G HN 0.937 nan 8.290 nan 0.000 0.540 316 D N 0.345 120.637 120.400 -0.179 0.000 2.443 316 D HA 0.526 5.166 4.640 -0.000 0.000 0.221 316 D C 1.741 178.021 176.300 -0.034 0.000 1.097 316 D CA -0.527 53.429 54.000 -0.073 0.000 0.865 316 D CB 0.409 41.196 40.800 -0.023 0.000 1.034 316 D HN 0.455 nan 8.370 nan 0.000 0.511 317 L N 3.043 124.240 121.223 -0.043 0.000 2.549 317 L HA -0.055 4.285 4.340 -0.000 0.000 0.229 317 L C 2.106 178.938 176.870 -0.064 0.000 1.158 317 L CA 0.668 55.486 54.840 -0.037 0.000 0.842 317 L CB -0.158 41.882 42.059 -0.032 0.000 0.952 317 L HN 0.368 nan 8.230 nan 0.000 0.452 318 K N -0.675 119.667 120.400 -0.097 0.000 2.288 318 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 318 K C 0.616 176.954 176.600 -0.436 0.000 1.048 318 K CA 1.010 57.150 56.287 -0.244 0.000 0.956 318 K CB 0.022 32.362 32.500 -0.267 0.000 0.746 318 K HN 0.446 nan 8.250 nan 0.000 0.461 319 H N -0.579 118.464 119.070 -0.045 0.000 2.575 319 H HA 0.178 4.734 4.556 -0.000 0.000 0.256 319 H C -0.635 174.680 175.328 -0.021 0.000 1.162 319 H CA -0.392 55.630 56.048 -0.044 0.000 0.969 319 H CB 0.579 30.295 29.762 -0.076 0.000 1.796 319 H HN -0.097 nan 8.280 nan 0.000 0.607 320 K N 1.275 121.707 120.400 0.053 0.000 2.355 320 K HA 0.122 4.442 4.320 -0.000 0.000 0.270 320 K C -0.055 176.585 176.600 0.065 0.000 1.003 320 K CA -0.283 56.037 56.287 0.056 0.000 0.957 320 K CB 0.644 33.164 32.500 0.033 0.000 0.939 320 K HN 0.199 nan 8.250 nan 0.000 0.482 321 M N 3.882 123.530 119.600 0.081 0.000 2.219 321 M HA -0.041 4.439 4.480 -0.000 0.000 0.353 321 M C 1.148 177.493 176.300 0.076 0.000 1.304 321 M CA -0.134 55.214 55.300 0.079 0.000 1.115 321 M CB 0.592 33.243 32.600 0.085 0.000 1.664 321 M HN 0.634 nan 8.290 nan 0.000 0.459 322 N N 2.136 120.883 118.700 0.078 0.000 2.272 322 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 322 N C 0.850 176.444 175.510 0.139 0.000 1.014 322 N CA 1.291 54.402 53.050 0.100 0.000 0.870 322 N CB -0.243 38.316 38.487 0.120 0.000 0.975 322 N HN 0.658 nan 8.380 nan 0.000 0.433 323 N N -0.201 118.589 118.700 0.151 0.000 2.236 323 N HA 0.016 4.756 4.740 -0.000 0.000 0.196 323 N C -0.309 175.272 175.510 0.119 0.000 1.114 323 N CA 0.067 53.233 53.050 0.193 0.000 0.859 323 N CB 0.559 39.208 38.487 0.270 0.000 0.982 323 N HN -0.116 nan 8.380 nan 0.000 0.493 324 V N 0.629 120.600 119.914 0.096 0.000 2.888 324 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 324 V C -0.817 175.329 176.094 0.086 0.000 1.114 324 V CA -0.940 61.412 62.300 0.085 0.000 0.940 324 V CB 2.860 34.737 31.823 0.090 0.000 1.021 324 V HN 0.053 nan 8.190 nan 0.000 0.426 325 L N 2.257 123.530 121.223 0.084 0.000 2.386 325 L HA 0.846 5.186 4.340 -0.000 0.000 0.271 325 L C 0.328 177.277 176.870 0.132 0.000 0.993 325 L CA -0.397 54.500 54.840 0.096 0.000 0.819 325 L CB 2.103 44.201 42.059 0.066 0.000 1.294 325 L HN 0.916 nan 8.230 nan 0.000 0.414 326 G N 3.951 112.861 108.800 0.183 0.000 2.404 326 G HA2 0.477 4.437 3.960 -0.000 0.000 0.316 326 G HA3 0.477 4.437 3.960 -0.000 0.000 0.316 326 G C -0.750 174.274 174.900 0.206 0.000 1.074 326 G CA -0.230 45.008 45.100 0.231 0.000 0.989 326 G HN 0.330 nan 8.290 nan 0.000 0.430 327 V N 3.928 123.950 119.914 0.179 0.000 2.350 327 V HA 0.137 4.257 4.120 -0.000 0.000 0.276 327 V C 0.483 176.624 176.094 0.080 0.000 1.028 327 V CA -0.744 61.668 62.300 0.186 0.000 0.860 327 V CB 1.444 33.445 31.823 0.297 0.000 0.990 327 V HN 0.483 nan 8.190 nan 0.000 0.453 328 V N 6.920 126.854 119.914 0.032 0.000 2.450 328 V HA 0.125 4.245 4.120 -0.000 0.000 0.281 328 V C 0.541 176.486 176.094 -0.248 0.000 1.019 328 V CA 0.025 62.268 62.300 -0.094 0.000 1.062 328 V CB 0.419 32.240 31.823 -0.004 0.000 0.979 328 V HN 0.638 nan 8.190 nan 0.000 0.477 329 I N 8.952 129.197 120.570 -0.541 0.000 2.662 329 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 329 I C -1.607 174.258 176.117 -0.421 0.000 1.161 329 I CA -1.083 59.725 61.300 -0.820 0.000 1.415 329 I CB 0.317 37.688 38.000 -1.048 0.000 1.385 329 I HN 0.486 nan 8.210 nan 0.000 0.552 330 P HA 0.103 nan 4.420 nan 0.000 0.272 330 P C -1.112 176.104 177.300 -0.140 0.000 1.254 330 P CA -0.427 62.550 63.100 -0.204 0.000 0.795 330 P CB 0.428 31.880 31.700 -0.413 0.000 1.022 331 Q N -0.680 119.112 119.800 -0.012 0.000 2.241 331 Q HA 0.515 4.855 4.340 -0.000 0.000 0.254 331 Q C 0.842 176.868 176.000 0.043 0.000 0.917 331 Q CA 0.143 55.947 55.803 0.001 0.000 0.919 331 Q CB 0.890 29.641 28.738 0.021 0.000 1.237 331 Q HN 0.779 nan 8.270 nan 0.000 0.434 332 G N 1.947 110.757 108.800 0.016 0.000 2.141 332 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 332 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 332 G C -0.175 174.740 174.900 0.026 0.000 0.982 332 G CA -0.396 44.724 45.100 0.033 0.000 0.662 332 G HN 0.440 nan 8.290 nan 0.000 0.527 333 I N 0.939 121.499 120.570 -0.017 0.000 2.418 333 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 333 I C -0.122 175.968 176.117 -0.044 0.000 1.008 333 I CA -1.546 59.737 61.300 -0.028 0.000 1.104 333 I CB 1.425 39.370 38.000 -0.092 0.000 1.264 333 I HN 0.142 nan 8.210 nan 0.000 0.438 334 N N 4.230 122.932 118.700 0.004 0.000 2.411 334 N HA 0.115 4.855 4.740 -0.000 0.000 0.259 334 N C 1.132 176.675 175.510 0.055 0.000 1.103 334 N CA 0.162 53.218 53.050 0.010 0.000 0.954 334 N CB 1.959 40.465 38.487 0.032 0.000 1.085 334 N HN 0.850 nan 8.380 nan 0.000 0.485 335 G N 3.527 112.317 108.800 -0.017 0.000 2.418 335 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 335 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 335 G C 0.983 176.021 174.900 0.230 0.000 1.158 335 G CA 0.667 45.802 45.100 0.059 0.000 0.771 335 G HN 0.609 nan 8.290 nan 0.000 0.545 336 D N -0.426 120.043 120.400 0.115 0.000 2.144 336 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 336 D C 2.366 178.741 176.300 0.126 0.000 0.984 336 D CA 0.997 55.073 54.000 0.126 0.000 0.834 336 D CB -0.119 40.752 40.800 0.118 0.000 0.955 336 D HN 0.433 nan 8.370 nan 0.000 0.465 337 Q N -0.215 119.656 119.800 0.119 0.000 2.079 337 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 337 Q C 2.010 178.083 176.000 0.121 0.000 0.974 337 Q CA 1.402 57.269 55.803 0.107 0.000 0.840 337 Q CB -0.048 28.743 28.738 0.088 0.000 0.898 337 Q HN 0.279 nan 8.270 nan 0.000 0.430 338 A N 0.709 123.625 122.820 0.160 0.000 1.898 338 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 338 A C 2.030 179.615 177.584 0.002 0.000 1.181 338 A CA 1.284 53.384 52.037 0.105 0.000 0.620 338 A CB -0.430 18.683 19.000 0.189 0.000 0.819 338 A HN 0.304 nan 8.150 nan 0.000 0.442 339 R N -0.558 119.966 120.500 0.040 0.000 2.120 339 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 339 R C 2.320 178.633 176.300 0.021 0.000 1.123 339 R CA 1.633 57.724 56.100 -0.015 0.000 0.975 339 R CB -0.182 30.151 30.300 0.054 0.000 0.866 339 R HN 0.594 nan 8.270 nan 0.000 0.446 340 K N 0.767 121.202 120.400 0.059 0.000 2.057 340 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 340 K C 1.953 178.594 176.600 0.068 0.000 1.050 340 K CA 1.065 57.390 56.287 0.064 0.000 0.935 340 K CB 0.033 32.576 32.500 0.073 0.000 0.715 340 K HN 0.114 nan 8.250 nan 0.000 0.439 341 L N 0.534 121.810 121.223 0.089 0.000 2.093 341 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 341 L C 2.641 179.608 176.870 0.162 0.000 1.085 341 L CA 0.647 55.561 54.840 0.122 0.000 0.755 341 L CB -0.301 41.864 42.059 0.176 0.000 0.904 341 L HN 0.258 nan 8.230 nan 0.000 0.435 342 M N -0.664 119.004 119.600 0.113 0.000 2.117 342 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 342 M C 2.389 178.761 176.300 0.120 0.000 1.065 342 M CA 1.839 57.205 55.300 0.110 0.000 1.114 342 M CB -0.871 31.678 32.600 -0.083 0.000 1.361 342 M HN 0.261 nan 8.290 nan 0.000 0.408 343 L N 0.237 121.497 121.223 0.061 0.000 2.068 343 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 343 L C 2.181 179.079 176.870 0.046 0.000 1.076 343 L CA 1.711 56.579 54.840 0.047 0.000 0.753 343 L CB -0.374 41.704 42.059 0.032 0.000 0.910 343 L HN 0.265 nan 8.230 nan 0.000 0.439 344 E N -0.761 119.462 120.200 0.039 0.000 2.112 344 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 344 E C 1.150 177.734 176.600 -0.028 0.000 0.979 344 E CA 1.157 57.565 56.400 0.012 0.000 0.814 344 E CB 0.089 29.799 29.700 0.016 0.000 0.762 344 E HN 0.554 nan 8.360 nan 0.000 0.460 345 D N -0.989 119.385 120.400 -0.043 0.000 2.388 345 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 345 D C 1.008 177.076 176.300 -0.386 0.000 1.035 345 D CA 0.527 54.396 54.000 -0.218 0.000 0.875 345 D CB 0.192 40.822 40.800 -0.283 0.000 0.984 345 D HN 0.104 nan 8.370 nan 0.000 0.508 346 F N -0.219 119.705 119.950 -0.044 0.000 2.727 346 F HA 0.292 4.818 4.527 -0.000 0.000 0.302 346 F C 1.638 177.414 175.800 -0.041 0.000 1.107 346 F CA 0.244 58.215 58.000 -0.048 0.000 1.277 346 F CB 0.763 39.727 39.000 -0.060 0.000 1.079 346 F HN -0.008 nan 8.300 nan 0.000 0.594 347 G N 1.878 110.748 108.800 0.117 0.000 2.160 347 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 347 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 347 G C -0.062 174.872 174.900 0.056 0.000 1.022 347 G CA 0.087 45.225 45.100 0.064 0.000 0.741 347 G HN 0.306 nan 8.290 nan 0.000 0.508 348 I N 0.166 120.772 120.570 0.061 0.000 2.406 348 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 348 I C 0.215 176.320 176.117 -0.020 0.000 0.999 348 I CA -0.808 60.494 61.300 0.003 0.000 1.124 348 I CB 1.931 39.906 38.000 -0.043 0.000 1.289 348 I HN 0.217 nan 8.210 nan 0.000 0.441 349 E N 7.790 127.976 120.200 -0.024 0.000 2.146 349 E HA 0.536 4.886 4.350 -0.000 0.000 0.282 349 E C -1.036 175.527 176.600 -0.061 0.000 0.989 349 E CA -0.647 55.736 56.400 -0.029 0.000 0.799 349 E CB 1.195 30.896 29.700 0.001 0.000 1.088 349 E HN 0.607 nan 8.360 nan 0.000 0.397 350 I N 0.859 121.369 120.570 -0.100 0.000 2.648 350 I HA 0.694 4.864 4.170 -0.000 0.000 0.304 350 I C 0.343 176.420 176.117 -0.066 0.000 1.009 350 I CA -1.188 60.038 61.300 -0.122 0.000 1.114 350 I CB 1.913 39.753 38.000 -0.265 0.000 1.293 350 I HN 0.495 nan 8.210 nan 0.000 0.449 351 G N 2.089 110.874 108.800 -0.024 0.000 2.390 351 G HA2 0.412 4.372 3.960 -0.000 0.000 0.270 351 G HA3 0.412 4.372 3.960 -0.000 0.000 0.270 351 G C -0.237 174.672 174.900 0.015 0.000 1.211 351 G CA -0.261 44.833 45.100 -0.010 0.000 0.842 351 G HN 0.796 nan 8.290 nan 0.000 0.519 352 T N 0.797 115.310 114.554 -0.067 0.000 2.849 352 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 352 T C 0.754 175.239 174.700 -0.359 0.000 1.004 352 T CA -0.243 61.762 62.100 -0.157 0.000 1.021 352 T CB 0.517 69.284 68.868 -0.169 0.000 1.013 352 T HN 0.403 nan 8.240 nan 0.000 0.527 353 S N 1.302 116.786 115.700 -0.360 0.000 2.690 353 S HA 0.751 5.220 4.470 -0.000 0.000 0.291 353 S C -1.172 173.285 174.600 -0.237 0.000 1.138 353 S CA -0.521 57.489 58.200 -0.317 0.000 1.013 353 S CB 0.574 63.659 63.200 -0.192 0.000 1.053 353 S HN 0.533 nan 8.310 nan 0.000 0.539 354 F N 0.492 120.525 119.950 0.139 0.000 2.575 354 F HA 0.721 5.248 4.527 -0.000 0.000 0.330 354 F C 1.186 177.062 175.800 0.125 0.000 1.056 354 F CA 0.029 58.116 58.000 0.146 0.000 0.964 354 F CB 0.722 39.781 39.000 0.098 0.000 1.258 354 F HN 0.834 nan 8.300 nan 0.000 0.484 355 G N 1.762 110.730 108.800 0.280 0.000 2.561 355 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.289 355 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.289 355 G C -1.484 173.415 174.900 -0.001 0.000 1.169 355 G CA 0.001 45.148 45.100 0.077 0.000 0.980 355 G HN 0.553 nan 8.290 nan 0.000 0.550 356 P HA 0.098 nan 4.420 nan 0.000 0.226 356 P C 1.743 178.990 177.300 -0.088 0.000 1.153 356 P CA 1.282 64.278 63.100 -0.173 0.000 0.777 356 P CB -0.054 31.419 31.700 -0.379 0.000 0.794 357 L N -2.247 118.961 121.223 -0.026 0.000 2.616 357 L HA 0.185 4.525 4.340 -0.000 0.000 0.229 357 L C 1.232 178.053 176.870 -0.081 0.000 1.110 357 L CA -0.425 54.364 54.840 -0.085 0.000 0.884 357 L CB -0.693 41.290 42.059 -0.127 0.000 1.115 357 L HN 0.005 nan 8.230 nan 0.000 0.481 358 H N 0.338 119.367 119.070 -0.068 0.000 3.034 358 H HA 0.213 4.769 4.556 -0.000 0.000 0.324 358 H C 1.282 176.545 175.328 -0.108 0.000 1.015 358 H CA 1.146 57.153 56.048 -0.069 0.000 1.429 358 H CB 0.643 30.416 29.762 0.019 0.000 1.429 358 H HN 0.255 nan 8.280 nan 0.000 0.585 359 G N 4.157 112.721 108.800 -0.394 0.000 2.179 359 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 359 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 359 G C 1.126 175.848 174.900 -0.297 0.000 0.977 359 G CA 0.588 45.530 45.100 -0.263 0.000 0.641 359 G HN 0.585 nan 8.290 nan 0.000 0.533 360 K N -0.933 119.278 120.400 -0.315 0.000 2.367 360 K HA 0.452 4.772 4.320 -0.000 0.000 0.198 360 K C 0.587 176.944 176.600 -0.406 0.000 1.132 360 K CA 0.753 56.857 56.287 -0.305 0.000 0.941 360 K CB 1.083 33.457 32.500 -0.210 0.000 1.052 360 K HN 0.417 nan 8.250 nan 0.000 0.507 361 V N 1.889 121.539 119.914 -0.439 0.000 2.638 361 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 361 V C -0.969 174.926 176.094 -0.332 0.000 1.052 361 V CA -1.047 61.019 62.300 -0.389 0.000 0.885 361 V CB 2.358 33.921 31.823 -0.434 0.000 0.999 361 V HN 0.119 nan 8.190 nan 0.000 0.424 362 W N 3.271 124.483 121.300 -0.146 0.000 2.375 362 W HA 0.618 5.278 4.660 -0.000 0.000 0.336 362 W C 0.245 176.709 176.519 -0.091 0.000 1.160 362 W CA -0.926 56.341 57.345 -0.130 0.000 1.266 362 W CB 1.355 30.751 29.460 -0.107 0.000 1.195 362 W HN 0.382 nan 8.180 nan 0.000 0.599 363 R N 2.768 123.366 120.500 0.164 0.000 2.388 363 R HA 0.483 4.822 4.340 -0.000 0.000 0.314 363 R C -0.655 175.683 176.300 0.063 0.000 0.959 363 R CA -0.676 55.482 56.100 0.096 0.000 0.851 363 R CB 1.159 31.493 30.300 0.056 0.000 1.168 363 R HN 0.305 nan 8.270 nan 0.000 0.472 364 I N 2.132 122.735 120.570 0.056 0.000 2.330 364 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 364 I C 0.763 176.893 176.117 0.023 0.000 1.001 364 I CA -0.588 60.718 61.300 0.009 0.000 1.193 364 I CB 1.909 39.893 38.000 -0.026 0.000 1.345 364 I HN 0.601 nan 8.210 nan 0.000 0.461 365 G N 3.186 111.998 108.800 0.019 0.000 2.400 365 G HA2 0.559 4.518 3.960 -0.000 0.000 0.301 365 G HA3 0.559 4.518 3.960 -0.000 0.000 0.301 365 G C -0.178 174.731 174.900 0.015 0.000 1.154 365 G CA -0.317 44.804 45.100 0.034 0.000 0.852 365 G HN 0.579 nan 8.290 nan 0.000 0.511 366 T N -0.209 114.364 114.554 0.032 0.000 3.226 366 T HA 0.594 4.944 4.350 -0.000 0.000 0.378 366 T C -0.017 174.682 174.700 -0.002 0.000 1.380 366 T CA -0.556 61.540 62.100 -0.006 0.000 1.396 366 T CB 0.084 68.954 68.868 0.004 0.000 1.044 366 T HN 0.368 nan 8.240 nan 0.000 0.586 367 M N 1.866 121.471 119.600 0.008 0.000 2.535 367 M HA 0.634 5.114 4.480 -0.000 0.000 0.314 367 M C 1.269 177.605 176.300 0.060 0.000 1.153 367 M CA -0.450 54.919 55.300 0.114 0.000 0.924 367 M CB 1.914 34.604 32.600 0.150 0.000 1.710 367 M HN 0.759 nan 8.290 nan 0.000 0.451 368 G N 1.372 110.297 108.800 0.209 0.000 2.685 368 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.329 368 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.329 368 G C 0.386 175.339 174.900 0.087 0.000 1.271 368 G CA 1.391 46.603 45.100 0.187 0.000 1.003 368 G HN 0.865 nan 8.290 nan 0.000 0.549 369 Y N 2.642 122.942 120.300 0.000 0.000 2.333 369 Y HA 0.005 4.555 4.550 -0.000 0.000 0.290 369 Y C 2.589 178.449 175.900 -0.067 0.000 1.144 369 Y CA 2.345 60.430 58.100 -0.026 0.000 1.228 369 Y CB -0.200 38.255 38.460 -0.008 0.000 0.985 369 Y HN 0.349 nan 8.280 nan 0.000 0.542 370 N N 0.381 118.997 118.700 -0.141 0.000 2.336 370 N HA 0.150 4.890 4.740 -0.000 0.000 0.189 370 N C 0.092 175.448 175.510 -0.257 0.000 1.113 370 N CA 0.720 53.627 53.050 -0.239 0.000 0.858 370 N CB -0.118 38.303 38.487 -0.110 0.000 0.970 370 N HN 0.259 nan 8.380 nan 0.000 0.471 371 A N 1.298 123.953 122.820 -0.275 0.000 2.981 371 A HA 0.218 4.538 4.320 -0.000 0.000 0.280 371 A C 0.318 177.605 177.584 -0.496 0.000 1.797 371 A CA 0.057 51.891 52.037 -0.339 0.000 1.456 371 A CB -0.441 18.240 19.000 -0.532 0.000 1.057 371 A HN 0.078 nan 8.150 nan 0.000 0.602 372 R N 0.420 120.527 120.500 -0.654 0.000 2.740 372 R HA 0.297 4.637 4.340 -0.000 0.000 0.273 372 R C 0.606 176.445 176.300 -0.768 0.000 0.998 372 R CA -0.770 54.849 56.100 -0.801 0.000 0.900 372 R CB 1.717 31.727 30.300 -0.484 0.000 1.223 372 R HN 0.570 nan 8.270 nan 0.000 0.466 373 K N 1.162 121.191 120.400 -0.619 0.000 2.026 373 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 373 K C 1.170 177.590 176.600 -0.301 0.000 1.048 373 K CA 2.378 58.451 56.287 -0.357 0.000 0.929 373 K CB 0.030 32.216 32.500 -0.523 0.000 0.713 373 K HN 0.621 nan 8.250 nan 0.000 0.439 374 D N 0.172 120.402 120.400 -0.283 0.000 2.219 374 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 374 D C 1.842 178.026 176.300 -0.193 0.000 0.970 374 D CA 0.865 54.734 54.000 -0.218 0.000 0.851 374 D CB -0.745 39.948 40.800 -0.177 0.000 0.943 374 D HN 0.285 nan 8.370 nan 0.000 0.488 375 C N 0.435 119.605 119.300 -0.218 0.000 2.446 375 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 375 C C 3.074 177.972 174.990 -0.153 0.000 1.275 375 C CA 0.108 59.017 59.018 -0.183 0.000 1.727 375 C CB -0.776 26.840 27.740 -0.208 0.000 2.010 375 C HN 0.209 nan 8.230 nan 0.000 0.486 376 V N 0.490 120.320 119.914 -0.140 0.000 2.261 376 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 376 V C 2.503 178.529 176.094 -0.113 0.000 1.047 376 V CA 2.085 64.337 62.300 -0.081 0.000 1.015 376 V CB -0.604 31.244 31.823 0.043 0.000 0.642 376 V HN 0.383 nan 8.190 nan 0.000 0.446 377 M N 0.080 119.588 119.600 -0.152 0.000 2.080 377 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 377 M C 2.218 178.405 176.300 -0.190 0.000 1.068 377 M CA 2.171 57.337 55.300 -0.222 0.000 1.109 377 M CB -1.310 31.105 32.600 -0.309 0.000 1.342 377 M HN 0.388 nan 8.290 nan 0.000 0.405 378 T N -0.473 113.984 114.554 -0.162 0.000 2.684 378 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 378 T C 1.781 176.367 174.700 -0.191 0.000 1.036 378 T CA 2.047 64.062 62.100 -0.142 0.000 1.148 378 T CB -0.502 68.303 68.868 -0.106 0.000 0.863 378 T HN 0.422 nan 8.240 nan 0.000 0.436 379 T N 2.167 116.611 114.554 -0.184 0.000 2.777 379 T HA 0.092 4.442 4.350 -0.000 0.000 0.266 379 T C 2.007 176.567 174.700 -0.234 0.000 1.040 379 T CA 0.754 62.725 62.100 -0.214 0.000 1.141 379 T CB -0.403 68.364 68.868 -0.169 0.000 0.868 379 T HN 0.221 nan 8.240 nan 0.000 0.444 380 L N 1.424 122.538 121.223 -0.183 0.000 2.017 380 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 380 L C 2.945 179.716 176.870 -0.165 0.000 1.073 380 L CA 1.622 56.369 54.840 -0.155 0.000 0.745 380 L CB -0.678 41.307 42.059 -0.122 0.000 0.894 380 L HN 0.386 nan 8.230 nan 0.000 0.432 381 S N -0.210 115.384 115.700 -0.177 0.000 2.402 381 S HA -0.107 4.362 4.470 -0.000 0.000 0.229 381 S C 2.104 176.552 174.600 -0.253 0.000 1.021 381 S CA 0.747 58.857 58.200 -0.149 0.000 0.974 381 S CB -0.327 62.812 63.200 -0.103 0.000 0.800 381 S HN 0.337 nan 8.310 nan 0.000 0.484 382 A N 1.740 124.282 122.820 -0.465 0.000 1.929 382 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 382 A C 2.280 179.465 177.584 -0.665 0.000 1.176 382 A CA 1.054 52.487 52.037 -1.005 0.000 0.628 382 A CB -0.808 17.378 19.000 -1.357 0.000 0.816 382 A HN 0.523 nan 8.150 nan 0.000 0.444 383 L N -0.671 120.301 121.223 -0.419 0.000 2.017 383 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 383 L C 2.677 179.451 176.870 -0.160 0.000 1.073 383 L CA 2.227 56.885 54.840 -0.304 0.000 0.745 383 L CB -0.325 41.568 42.059 -0.278 0.000 0.894 383 L HN 0.650 nan 8.230 nan 0.000 0.432 384 E N -0.367 119.771 120.200 -0.103 0.000 2.077 384 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 384 E C 2.077 178.704 176.600 0.044 0.000 0.989 384 E CA 1.216 57.621 56.400 0.008 0.000 0.800 384 E CB -0.035 29.677 29.700 0.021 0.000 0.746 384 E HN 0.545 nan 8.360 nan 0.000 0.452 385 A N 0.396 123.215 122.820 -0.001 0.000 1.883 385 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 385 A C 2.426 180.111 177.584 0.169 0.000 1.186 385 A CA 1.670 53.763 52.037 0.094 0.000 0.624 385 A CB -0.790 18.296 19.000 0.143 0.000 0.822 385 A HN 0.242 nan 8.150 nan 0.000 0.444 386 V N -0.034 119.953 119.914 0.122 0.000 2.358 386 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 386 V C 2.568 178.783 176.094 0.202 0.000 1.047 386 V CA 1.907 64.328 62.300 0.202 0.000 1.035 386 V CB -0.685 31.198 31.823 0.101 0.000 0.658 386 V HN 0.561 nan 8.190 nan 0.000 0.452 387 L N 0.005 121.307 121.223 0.131 0.000 2.093 387 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 387 L C 2.423 179.450 176.870 0.262 0.000 1.085 387 L CA 1.351 56.296 54.840 0.175 0.000 0.755 387 L CB -0.695 41.459 42.059 0.159 0.000 0.904 387 L HN 0.357 nan 8.230 nan 0.000 0.435 388 N N -0.507 118.333 118.700 0.234 0.000 2.188 388 N HA -0.235 4.505 4.740 -0.000 0.000 0.184 388 N C 1.714 177.361 175.510 0.228 0.000 1.018 388 N CA 1.198 54.373 53.050 0.209 0.000 0.858 388 N CB -0.358 38.228 38.487 0.166 0.000 0.989 388 N HN 0.397 nan 8.380 nan 0.000 0.426 389 Y N 0.332 120.697 120.300 0.108 0.000 2.274 389 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 389 Y C 1.002 176.957 175.900 0.092 0.000 1.145 389 Y CA 0.694 58.850 58.100 0.093 0.000 1.203 389 Y CB 0.160 38.677 38.460 0.096 0.000 0.984 389 Y HN -0.075 nan 8.280 nan 0.000 0.533 390 L N 1.341 122.593 121.223 0.049 0.000 2.645 390 L HA 0.073 4.413 4.340 -0.000 0.000 0.234 390 L C 0.210 177.110 176.870 0.051 0.000 1.165 390 L CA 0.524 55.346 54.840 -0.029 0.000 0.944 390 L CB -0.957 41.129 42.059 0.044 0.000 1.149 390 L HN 0.116 nan 8.230 nan 0.000 0.446 391 K N -1.522 118.924 120.400 0.076 0.000 3.117 391 K HA -0.262 4.058 4.320 -0.000 0.000 0.269 391 K C -0.092 176.596 176.600 0.147 0.000 1.098 391 K CA 0.609 56.946 56.287 0.083 0.000 0.785 391 K CB -2.332 30.188 32.500 0.034 0.000 1.242 391 K HN 0.167 nan 8.250 nan 0.000 0.491 392 F N 1.327 121.301 119.950 0.039 0.000 2.361 392 F HA 0.392 4.919 4.527 -0.000 0.000 0.364 392 F C -2.144 173.684 175.800 0.046 0.000 1.120 392 F CA -2.678 55.349 58.000 0.045 0.000 1.102 392 F CB 0.949 39.987 39.000 0.063 0.000 1.183 392 F HN -0.181 nan 8.300 nan 0.000 0.476 393 P HA 0.192 nan 4.420 nan 0.000 0.267 393 P C -1.021 176.040 177.300 -0.399 0.000 1.205 393 P CA 0.099 63.003 63.100 -0.327 0.000 0.765 393 P CB 0.829 32.362 31.700 -0.278 0.000 0.828 394 T N -1.227 113.243 114.554 -0.139 0.000 2.903 394 T HA 0.399 4.749 4.350 -0.000 0.000 0.299 394 T C -0.419 174.271 174.700 -0.017 0.000 1.093 394 T CA -0.809 61.260 62.100 -0.052 0.000 1.002 394 T CB 0.699 69.605 68.868 0.062 0.000 1.127 394 T HN 0.063 nan 8.240 nan 0.000 0.488 395 T N 2.914 117.467 114.554 -0.001 0.000 2.751 395 T HA 0.165 4.515 4.350 -0.000 0.000 0.290 395 T C 0.391 175.111 174.700 0.033 0.000 0.919 395 T CA -0.092 62.015 62.100 0.012 0.000 1.136 395 T CB 0.315 69.191 68.868 0.014 0.000 0.875 395 T HN 0.693 nan 8.240 nan 0.000 0.532 396 Q N 2.096 121.916 119.800 0.033 0.000 2.269 396 Q HA 0.210 4.550 4.340 -0.000 0.000 0.300 396 Q C 1.408 177.443 176.000 0.059 0.000 1.070 396 Q CA 1.259 57.091 55.803 0.047 0.000 0.957 396 Q CB -0.175 28.588 28.738 0.041 0.000 1.131 396 Q HN 1.039 nan 8.270 nan 0.000 0.377 397 G N 2.678 111.525 108.800 0.079 0.000 2.320 397 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.242 397 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.242 397 G C 0.879 175.849 174.900 0.116 0.000 1.033 397 G CA 0.444 45.607 45.100 0.106 0.000 0.620 397 G HN 0.950 nan 8.290 nan 0.000 0.517 398 A N 0.900 123.772 122.820 0.087 0.000 1.892 398 A HA 0.233 4.553 4.320 -0.000 0.000 0.218 398 A C 2.931 180.570 177.584 0.091 0.000 1.188 398 A CA 3.578 55.664 52.037 0.082 0.000 0.631 398 A CB -1.127 17.909 19.000 0.060 0.000 0.822 398 A HN 1.962 nan 8.150 nan 0.000 0.447 399 A N -1.047 121.821 122.820 0.081 0.000 1.883 399 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 399 A C 2.170 179.793 177.584 0.064 0.000 1.186 399 A CA 2.312 54.386 52.037 0.061 0.000 0.624 399 A CB -0.497 18.531 19.000 0.047 0.000 0.822 399 A HN 0.452 nan 8.150 nan 0.000 0.444 400 M N -1.054 118.606 119.600 0.101 0.000 2.200 400 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 400 M C 2.191 178.695 176.300 0.340 0.000 1.066 400 M CA 1.795 57.169 55.300 0.124 0.000 1.127 400 M CB -1.423 31.304 32.600 0.212 0.000 1.379 400 M HN 0.628 nan 8.290 nan 0.000 0.420 401 Q N 0.826 120.825 119.800 0.332 0.000 2.030 401 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 401 Q C 2.067 178.214 176.000 0.246 0.000 0.986 401 Q CA 2.654 58.644 55.803 0.311 0.000 0.843 401 Q CB -0.446 28.397 28.738 0.176 0.000 0.904 401 Q HN 0.453 nan 8.270 nan 0.000 0.420 402 A N 0.250 123.163 122.820 0.155 0.000 1.940 402 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 402 A C 2.282 179.927 177.584 0.101 0.000 1.176 402 A CA 2.017 54.117 52.037 0.105 0.000 0.631 402 A CB -1.206 17.828 19.000 0.058 0.000 0.814 402 A HN 0.568 nan 8.150 nan 0.000 0.446 403 A N -1.445 121.426 122.820 0.086 0.000 1.873 403 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 403 A C 2.082 179.781 177.584 0.191 0.000 1.186 403 A CA 1.253 53.314 52.037 0.040 0.000 0.616 403 A CB -0.818 18.161 19.000 -0.035 0.000 0.823 403 A HN 0.726 nan 8.150 nan 0.000 0.442 404 W N 0.914 122.329 121.300 0.192 0.000 2.335 404 W HA -0.146 4.514 4.660 -0.000 0.000 0.311 404 W C 1.702 178.318 176.519 0.161 0.000 1.213 404 W CA 1.872 59.342 57.345 0.209 0.000 1.274 404 W CB -0.839 28.693 29.460 0.119 0.000 1.148 404 W HN 0.423 nan 8.180 nan 0.000 0.498 405 D N -1.927 118.676 120.400 0.338 0.000 2.123 405 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 405 D C 2.025 178.413 176.300 0.146 0.000 0.992 405 D CA 1.538 55.657 54.000 0.197 0.000 0.833 405 D CB -0.840 40.045 40.800 0.143 0.000 0.954 405 D HN 0.283 nan 8.370 nan 0.000 0.455 406 H N -0.534 118.551 119.070 0.025 0.000 2.357 406 H HA -0.151 4.405 4.556 -0.000 0.000 0.301 406 H C 1.746 177.019 175.328 -0.092 0.000 1.082 406 H CA 1.213 57.207 56.048 -0.091 0.000 1.342 406 H CB -0.083 29.547 29.762 -0.222 0.000 1.389 406 H HN 0.180 nan 8.280 nan 0.000 0.511 407 Y N 0.621 120.959 120.300 0.064 0.000 2.293 407 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 407 Y C 3.149 179.046 175.900 -0.004 0.000 1.137 407 Y CA 1.278 59.386 58.100 0.013 0.000 1.202 407 Y CB -0.375 38.144 38.460 0.098 0.000 0.990 407 Y HN 0.014 nan 8.280 nan 0.000 0.537 408 R N -1.082 119.532 120.500 0.191 0.000 2.090 408 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 408 R C 2.478 178.794 176.300 0.026 0.000 1.110 408 R CA 1.094 57.261 56.100 0.111 0.000 0.973 408 R CB -1.199 29.170 30.300 0.115 0.000 0.869 408 R HN 0.335 nan 8.270 nan 0.000 0.440 409 S N 0.207 115.895 115.700 -0.021 0.000 2.383 409 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 409 S C 2.494 177.035 174.600 -0.098 0.000 1.026 409 S CA 1.480 59.644 58.200 -0.060 0.000 0.981 409 S CB -0.290 62.866 63.200 -0.074 0.000 0.818 409 S HN 0.799 nan 8.310 nan 0.000 0.472 410 E N 1.261 121.360 120.200 -0.169 0.000 2.208 410 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 410 E C 1.305 177.862 176.600 -0.071 0.000 0.988 410 E CA 1.134 57.437 56.400 -0.161 0.000 0.828 410 E CB -0.888 28.654 29.700 -0.264 0.000 0.763 410 E HN 0.723 nan 8.360 nan 0.000 0.478 411 R N 0.000 120.481 120.500 -0.031 0.000 2.786 411 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 411 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 411 R CB 0.000 30.314 30.300 0.022 0.000 0.687 411 R HN 0.000 nan 8.270 nan 0.000 0.535