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 3oat_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 V N -0.058 119.879 119.914 0.038 0.000 2.630 2 V HA 0.962 5.082 4.120 -0.000 0.000 0.305 2 V C -0.444 175.670 176.094 0.034 0.000 1.046 2 V CA -0.721 61.603 62.300 0.040 0.000 0.934 2 V CB 1.498 33.345 31.823 0.039 0.000 1.003 2 V HN 1.208 nan 8.190 nan 0.000 0.451 3 V N 3.589 123.524 119.914 0.036 0.000 2.638 3 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 3 V C -0.127 175.988 176.094 0.035 0.000 1.052 3 V CA -0.887 61.432 62.300 0.031 0.000 0.885 3 V CB 1.682 33.522 31.823 0.029 0.000 0.999 3 V HN 1.030 nan 8.190 nan 0.000 0.424 4 K N 2.154 122.573 120.400 0.032 0.000 2.118 4 K HA 0.647 4.967 4.320 -0.000 0.000 0.264 4 K C -0.740 175.879 176.600 0.031 0.000 1.000 4 K CA -0.387 55.921 56.287 0.036 0.000 0.929 4 K CB 1.108 33.629 32.500 0.034 0.000 1.021 4 K HN 0.683 nan 8.250 nan 0.000 0.463 5 C N 1.775 121.094 119.300 0.032 0.000 2.358 5 C HA 0.314 4.774 4.460 -0.000 0.000 0.342 5 C C 0.197 175.194 174.990 0.013 0.000 1.234 5 C CA -1.125 57.907 59.018 0.023 0.000 1.969 5 C CB 0.413 28.169 27.740 0.026 0.000 2.346 5 C HN 0.711 nan 8.230 nan 0.000 0.525 6 K N 2.945 123.350 120.400 0.008 0.000 2.355 6 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 6 K C -2.039 174.555 176.600 -0.011 0.000 1.003 6 K CA -0.592 55.695 56.287 0.000 0.000 0.957 6 K CB 0.428 32.929 32.500 0.001 0.000 0.939 6 K HN 0.479 nan 8.250 nan 0.000 0.482 7 P HA 0.020 nan 4.420 nan 0.000 0.218 7 P C -0.232 177.047 177.300 -0.034 0.000 1.793 7 P CA -0.095 62.977 63.100 -0.046 0.000 0.941 7 P CB -0.653 31.013 31.700 -0.056 0.000 1.919 8 T N -2.164 112.377 114.554 -0.021 0.000 3.509 8 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 8 T C 0.352 175.042 174.700 -0.015 0.000 1.076 8 T CA -0.228 61.863 62.100 -0.014 0.000 0.966 8 T CB -1.213 67.652 68.868 -0.005 0.000 1.046 8 T HN 0.424 nan 8.240 nan 0.000 0.591 9 S N -0.826 114.858 115.700 -0.028 0.000 3.002 9 S HA 0.183 4.653 4.470 -0.000 0.000 0.258 9 S C -3.555 171.014 174.600 -0.051 0.000 0.646 9 S CA -1.534 56.649 58.200 -0.029 0.000 0.732 9 S CB -0.227 62.965 63.200 -0.014 0.000 0.923 9 S HN 0.117 nan 8.310 nan 0.000 0.605 10 P HA 0.489 nan 4.420 nan 0.000 0.271 10 P C 1.271 178.529 177.300 -0.071 0.000 1.218 10 P CA 1.469 64.515 63.100 -0.090 0.000 0.780 10 P CB 0.265 31.924 31.700 -0.068 0.000 0.901 11 G N 1.698 110.446 108.800 -0.087 0.000 2.176 11 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 11 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 11 G C 0.973 175.857 174.900 -0.027 0.000 0.979 11 G CA 0.493 45.565 45.100 -0.047 0.000 0.641 11 G HN 0.636 nan 8.290 nan 0.000 0.530 12 R N 0.073 120.547 120.500 -0.043 0.000 2.383 12 R HA 0.337 4.677 4.340 -0.000 0.000 0.205 12 R C 2.244 178.519 176.300 -0.042 0.000 0.875 12 R CA 1.042 57.134 56.100 -0.014 0.000 1.039 12 R CB -0.503 29.795 30.300 -0.002 0.000 1.267 12 R HN 0.336 nan 8.270 nan 0.000 0.635 13 R N -0.354 120.071 120.500 -0.125 0.000 2.140 13 R HA -0.209 4.131 4.340 -0.000 0.000 0.250 13 R C 0.660 176.886 176.300 -0.124 0.000 1.150 13 R CA 2.477 58.462 56.100 -0.192 0.000 0.966 13 R CB -0.478 29.586 30.300 -0.394 0.000 0.869 13 R HN 0.481 nan 8.270 nan 0.000 0.445 14 H N -0.858 118.215 119.070 0.004 0.000 2.551 14 H HA 0.235 4.791 4.556 -0.000 0.000 0.271 14 H C -0.197 175.136 175.328 0.007 0.000 0.984 14 H CA -0.574 55.476 56.048 0.002 0.000 1.164 14 H CB 0.780 30.539 29.762 -0.005 0.000 1.437 14 H HN -0.056 nan 8.280 nan 0.000 0.550 15 V N 2.087 122.064 119.914 0.104 0.000 2.655 15 V HA -0.014 4.106 4.120 -0.000 0.000 0.300 15 V C 0.193 176.330 176.094 0.072 0.000 1.044 15 V CA 0.171 62.519 62.300 0.081 0.000 1.095 15 V CB 1.366 33.230 31.823 0.069 0.000 0.952 15 V HN 0.046 nan 8.190 nan 0.000 0.485 16 V N 5.987 125.941 119.914 0.067 0.000 2.462 16 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 16 V C 0.078 176.208 176.094 0.060 0.000 1.020 16 V CA -1.034 61.300 62.300 0.056 0.000 0.857 16 V CB 1.491 33.341 31.823 0.044 0.000 1.013 16 V HN 0.787 nan 8.190 nan 0.000 0.431 17 K N 2.255 122.691 120.400 0.060 0.000 2.154 17 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 17 K C -0.441 176.198 176.600 0.064 0.000 1.008 17 K CA -0.419 55.908 56.287 0.066 0.000 0.937 17 K CB 2.680 35.213 32.500 0.055 0.000 1.002 17 K HN 0.425 nan 8.250 nan 0.000 0.469 18 V N 2.975 122.936 119.914 0.079 0.000 2.326 18 V HA 0.274 4.394 4.120 -0.000 0.000 0.281 18 V C -0.896 175.244 176.094 0.077 0.000 1.015 18 V CA -0.681 61.668 62.300 0.082 0.000 0.823 18 V CB 1.160 33.050 31.823 0.111 0.000 1.009 18 V HN 0.473 nan 8.190 nan 0.000 0.436 19 V N 3.831 123.778 119.914 0.055 0.000 2.409 19 V HA 0.632 4.752 4.120 -0.000 0.000 0.291 19 V C -0.385 175.732 176.094 0.040 0.000 1.020 19 V CA -0.598 61.726 62.300 0.040 0.000 0.848 19 V CB 1.456 33.292 31.823 0.021 0.000 0.990 19 V HN 0.926 nan 8.190 nan 0.000 0.430 20 N N 5.868 124.594 118.700 0.043 0.000 2.518 20 N HA 0.498 5.238 4.740 -0.000 0.000 0.254 20 N C -1.515 174.013 175.510 0.029 0.000 0.979 20 N CA -1.795 51.281 53.050 0.043 0.000 0.930 20 N CB 2.441 40.965 38.487 0.063 0.000 1.152 20 N HN 0.553 nan 8.380 nan 0.000 0.505 21 P HA -0.202 nan 4.420 nan 0.000 0.217 21 P C 0.432 177.739 177.300 0.012 0.000 1.150 21 P CA 1.317 64.421 63.100 0.007 0.000 0.832 21 P CB 0.070 31.774 31.700 0.006 0.000 0.787 22 E N -0.846 119.368 120.200 0.022 0.000 2.505 22 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 22 E C 0.312 176.939 176.600 0.046 0.000 1.111 22 E CA -0.148 56.269 56.400 0.028 0.000 0.887 22 E CB -0.323 29.393 29.700 0.027 0.000 0.913 22 E HN 0.114 nan 8.360 nan 0.000 0.517 23 L N 2.483 123.736 121.223 0.049 0.000 2.326 23 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 23 L C 0.330 177.247 176.870 0.078 0.000 1.092 23 L CA -0.350 54.538 54.840 0.080 0.000 0.810 23 L CB 0.639 42.749 42.059 0.084 0.000 1.153 23 L HN 0.315 nan 8.230 nan 0.000 0.439 24 H N 3.818 122.910 119.070 0.036 0.000 2.929 24 H HA 0.050 4.606 4.556 0.000 0.000 0.358 24 H C -0.402 174.934 175.328 0.013 0.000 1.111 24 H CA 0.677 56.742 56.048 0.028 0.000 1.409 24 H CB 0.565 30.355 29.762 0.047 0.000 1.373 24 H HN 0.411 nan 8.280 nan 0.000 0.610 25 K N 3.231 123.182 120.400 -0.749 0.000 2.274 25 K HA 0.484 4.804 4.320 -0.000 0.000 0.262 25 K C 0.021 176.374 176.600 -0.411 0.000 0.961 25 K CA -0.131 55.898 56.287 -0.430 0.000 0.833 25 K CB 1.838 34.150 32.500 -0.313 0.000 1.102 25 K HN 1.024 nan 8.250 nan 0.000 0.436 26 G N 2.222 110.977 108.800 -0.075 0.000 2.548 26 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.208 26 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.208 26 G C -1.085 173.924 174.900 0.182 0.000 1.308 26 G CA -0.928 44.198 45.100 0.045 0.000 0.924 26 G HN 0.427 nan 8.290 nan 0.000 0.540 27 K N 2.078 122.574 120.400 0.160 0.000 2.469 27 K HA 0.373 4.693 4.320 -0.000 0.000 0.274 27 K C -0.967 175.733 176.600 0.167 0.000 0.983 27 K CA 0.151 56.522 56.287 0.138 0.000 0.974 27 K CB 0.431 32.991 32.500 0.100 0.000 0.913 27 K HN 0.470 nan 8.250 nan 0.000 0.493 28 P HA 0.103 nan 4.420 nan 0.000 0.341 28 P C -0.726 176.698 177.300 0.207 0.000 1.332 28 P CA -0.297 62.898 63.100 0.159 0.000 0.769 28 P CB 0.293 32.097 31.700 0.174 0.000 1.726 29 F N 0.082 120.104 119.950 0.120 0.000 2.351 29 F HA 0.493 5.020 4.527 -0.001 0.000 0.362 29 F C 1.392 177.228 175.800 0.060 0.000 1.131 29 F CA -1.088 56.931 58.000 0.031 0.000 1.187 29 F CB -0.521 38.418 39.000 -0.101 0.000 1.434 29 F HN 0.385 nan 8.300 nan 0.000 0.553 30 A N 7.238 129.919 122.820 -0.231 0.000 1.915 30 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 30 A C -0.427 176.958 177.584 -0.331 0.000 1.198 30 A CA 2.122 54.027 52.037 -0.221 0.000 0.647 30 A CB -2.058 16.847 19.000 -0.158 0.000 0.825 30 A HN 0.636 nan 8.150 nan 0.000 0.456 31 P HA -0.076 nan 4.420 nan 0.000 0.220 31 P C 0.988 178.139 177.300 -0.249 0.000 1.148 31 P CA 0.810 63.633 63.100 -0.461 0.000 0.803 31 P CB -0.191 31.143 31.700 -0.609 0.000 0.782 32 L N -0.942 120.159 121.223 -0.202 0.000 2.660 32 L HA 0.153 4.493 4.340 -0.000 0.000 0.238 32 L C 0.833 177.772 176.870 0.115 0.000 1.161 32 L CA -0.002 54.899 54.840 0.103 0.000 0.937 32 L CB -0.508 41.784 42.059 0.389 0.000 1.122 32 L HN -0.041 nan 8.230 nan 0.000 0.435 33 L N 0.333 121.581 121.223 0.042 0.000 2.334 33 L HA 0.447 4.787 4.340 -0.000 0.000 0.273 33 L C -0.085 176.832 176.870 0.078 0.000 1.013 33 L CA -0.437 54.440 54.840 0.062 0.000 0.816 33 L CB 1.937 44.020 42.059 0.040 0.000 1.278 33 L HN 0.138 nan 8.230 nan 0.000 0.431 34 E N 1.239 121.519 120.200 0.133 0.000 2.446 34 E HA 0.441 4.791 4.350 -0.000 0.000 0.276 34 E C -1.421 175.250 176.600 0.118 0.000 0.969 34 E CA -1.168 55.302 56.400 0.117 0.000 0.800 34 E CB 1.856 31.630 29.700 0.123 0.000 1.341 34 E HN 0.240 nan 8.360 nan 0.000 0.460 35 K N 0.287 120.730 120.400 0.070 0.000 2.344 35 K HA 0.073 4.393 4.320 -0.000 0.000 0.260 35 K C -0.065 176.561 176.600 0.042 0.000 0.988 35 K CA 0.256 56.574 56.287 0.052 0.000 0.909 35 K CB 0.428 32.944 32.500 0.027 0.000 0.968 35 K HN 0.462 nan 8.250 nan 0.000 0.505 36 N N -0.684 118.038 118.700 0.036 0.000 3.326 36 N HA -0.045 4.695 4.740 -0.000 0.000 0.234 36 N C -1.105 174.406 175.510 0.003 0.000 1.050 36 N CA 0.333 53.391 53.050 0.012 0.000 1.141 36 N CB 0.373 38.891 38.487 0.052 0.000 1.551 36 N HN 0.540 nan 8.380 nan 0.000 0.630 37 S N 1.215 116.928 115.700 0.021 0.000 3.024 37 S HA -0.121 4.349 4.470 -0.000 0.000 0.819 37 S C -0.577 174.031 174.600 0.014 0.000 0.863 37 S CA 0.029 58.238 58.200 0.016 0.000 1.423 37 S CB -0.703 62.502 63.200 0.008 0.000 1.032 37 S HN 0.280 nan 8.310 nan 0.000 0.510 38 K N 2.775 123.190 120.400 0.025 0.000 2.286 38 K HA 0.260 4.580 4.320 -0.000 0.000 0.256 38 K C 1.513 178.124 176.600 0.019 0.000 0.999 38 K CA 0.155 56.459 56.287 0.028 0.000 0.908 38 K CB 0.247 32.771 32.500 0.040 0.000 0.981 38 K HN 0.772 nan 8.250 nan 0.000 0.500 39 S N -0.679 115.033 115.700 0.020 0.000 2.540 39 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 39 S C 1.404 176.014 174.600 0.017 0.000 1.008 39 S CA 0.147 58.355 58.200 0.013 0.000 0.939 39 S CB 0.226 63.431 63.200 0.008 0.000 0.865 39 S HN 0.959 nan 8.310 nan 0.000 0.499 40 G N 1.522 110.337 108.800 0.024 0.000 2.205 40 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.269 40 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.269 40 G C 1.208 176.123 174.900 0.024 0.000 0.977 40 G CA 0.547 45.662 45.100 0.025 0.000 0.652 40 G HN 1.936 nan 8.290 nan 0.000 0.539 41 G N -1.539 107.276 108.800 0.024 0.000 2.136 41 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.242 41 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.242 41 G C 0.276 175.184 174.900 0.014 0.000 0.989 41 G CA 1.087 46.200 45.100 0.022 0.000 0.682 41 G HN 1.001 nan 8.290 nan 0.000 0.522 42 R N -0.260 120.247 120.500 0.011 0.000 2.573 42 R HA 0.520 4.860 4.340 -0.000 0.000 0.272 42 R C 0.664 176.966 176.300 0.003 0.000 1.009 42 R CA -0.541 55.563 56.100 0.008 0.000 1.059 42 R CB 0.794 31.099 30.300 0.008 0.000 1.112 42 R HN 0.331 nan 8.270 nan 0.000 0.517 43 N N 0.092 118.793 118.700 0.002 0.000 2.366 43 N HA -0.047 4.692 4.740 -0.000 0.000 0.277 43 N C 0.638 176.146 175.510 -0.003 0.000 1.275 43 N CA -0.508 52.541 53.050 -0.003 0.000 0.964 43 N CB 0.523 39.009 38.487 -0.002 0.000 1.167 43 N HN 0.615 nan 8.380 nan 0.000 0.568 44 N N 0.204 118.901 118.700 -0.006 0.000 2.467 44 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 44 N C -0.222 175.286 175.510 -0.003 0.000 1.106 44 N CA 0.773 53.820 53.050 -0.005 0.000 0.892 44 N CB -0.225 38.258 38.487 -0.007 0.000 0.969 44 N HN 0.404 nan 8.380 nan 0.000 0.454 45 N N 0.276 118.975 118.700 -0.002 0.000 2.322 45 N HA 0.122 4.861 4.740 -0.000 0.000 0.194 45 N C 0.813 176.325 175.510 0.002 0.000 1.126 45 N CA 0.750 53.800 53.050 0.000 0.000 0.845 45 N CB 0.140 38.627 38.487 0.000 0.000 0.976 45 N HN 0.492 nan 8.380 nan 0.000 0.475 46 G N 1.101 109.903 108.800 0.002 0.000 2.168 46 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 46 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 46 G C -0.030 174.874 174.900 0.007 0.000 0.997 46 G CA -0.024 45.078 45.100 0.004 0.000 0.708 46 G HN 0.171 nan 8.290 nan 0.000 0.520 47 R N -0.202 120.303 120.500 0.008 0.000 2.297 47 R HA 0.443 4.783 4.340 -0.000 0.000 0.308 47 R C 0.904 177.213 176.300 0.016 0.000 1.029 47 R CA -1.143 54.965 56.100 0.014 0.000 0.929 47 R CB 0.575 30.886 30.300 0.018 0.000 1.046 47 R HN 0.303 nan 8.270 nan 0.000 0.461 48 I N 2.115 122.696 120.570 0.019 0.000 2.872 48 I HA -0.171 3.999 4.170 -0.000 0.000 0.287 48 I C 1.501 177.637 176.117 0.032 0.000 1.197 48 I CA 0.925 62.237 61.300 0.020 0.000 1.390 48 I CB 0.268 38.276 38.000 0.014 0.000 1.400 48 I HN 0.560 nan 8.210 nan 0.000 0.544 49 T N 3.331 117.898 114.554 0.021 0.000 3.042 49 T HA 0.064 4.414 4.350 -0.000 0.000 0.245 49 T C 0.670 175.379 174.700 0.015 0.000 1.029 49 T CA 0.738 62.845 62.100 0.013 0.000 1.120 49 T CB 0.339 69.204 68.868 -0.005 0.000 0.917 49 T HN 0.557 nan 8.240 nan 0.000 0.467 50 T N 2.545 117.113 114.554 0.023 0.000 2.792 50 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 50 T C -0.145 174.578 174.700 0.038 0.000 0.990 50 T CA -0.599 61.526 62.100 0.041 0.000 0.960 50 T CB 2.202 71.094 68.868 0.041 0.000 0.939 50 T HN 0.077 nan 8.240 nan 0.000 0.439 51 R N 0.838 121.357 120.500 0.032 0.000 2.801 51 R HA 0.279 4.619 4.340 -0.000 0.000 0.273 51 R C 0.557 176.799 176.300 -0.097 0.000 1.080 51 R CA 0.177 56.176 56.100 -0.169 0.000 1.197 51 R CB 0.076 30.114 30.300 -0.436 0.000 1.109 51 R HN 0.933 nan 8.270 nan 0.000 0.535 52 H N -2.195 116.908 119.070 0.055 0.000 3.631 52 H HA -0.198 4.358 4.556 -0.000 0.000 0.202 52 H C -0.574 174.779 175.328 0.042 0.000 1.029 52 H CA 0.888 56.963 56.048 0.044 0.000 1.208 52 H CB -1.497 28.292 29.762 0.044 0.000 1.124 52 H HN 0.345 nan 8.280 nan 0.000 0.329 53 I N 1.062 121.699 120.570 0.112 0.000 2.331 53 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 53 I C 0.883 177.039 176.117 0.065 0.000 0.998 53 I CA 0.695 62.048 61.300 0.089 0.000 1.267 53 I CB 1.630 39.673 38.000 0.071 0.000 1.386 53 I HN 0.413 nan 8.210 nan 0.000 0.476 54 G N 3.158 112.000 108.800 0.071 0.000 2.361 54 G HA2 0.488 4.447 3.960 -0.000 0.000 0.299 54 G HA3 0.488 4.447 3.960 -0.000 0.000 0.299 54 G C -0.472 174.470 174.900 0.070 0.000 1.544 54 G CA -0.083 45.053 45.100 0.060 0.000 0.860 54 G HN 1.041 nan 8.290 nan 0.000 0.610 55 G N -0.592 108.246 108.800 0.063 0.000 2.601 55 G HA2 0.460 4.420 3.960 -0.000 0.000 0.261 55 G HA3 0.460 4.420 3.960 -0.000 0.000 0.261 55 G C 1.397 176.357 174.900 0.100 0.000 1.289 55 G CA 1.487 46.632 45.100 0.074 0.000 0.920 55 G HN 3.144 nan 8.290 nan 0.000 0.571 56 G N -2.318 106.563 108.800 0.135 0.000 2.785 56 G HA2 0.317 4.277 3.960 -0.000 0.000 0.686 56 G HA3 0.317 4.277 3.960 -0.000 0.000 0.686 56 G C 0.049 175.051 174.900 0.169 0.000 1.155 56 G CA 0.715 45.928 45.100 0.188 0.000 0.760 56 G HN 1.995 nan 8.290 nan 0.000 0.624 57 H N 1.265 120.399 119.070 0.107 0.000 2.598 57 H HA 0.068 4.624 4.556 -0.000 0.000 0.396 57 H C 1.835 177.194 175.328 0.052 0.000 1.954 57 H CA 1.280 57.360 56.048 0.052 0.000 1.449 57 H CB 0.710 30.474 29.762 0.002 0.000 1.554 57 H HN 0.658 nan 8.280 nan 0.000 0.554 58 K N -0.209 120.407 120.400 0.360 0.000 2.044 58 K HA -0.034 4.285 4.320 -0.000 0.000 0.204 58 K C -0.308 176.407 176.600 0.192 0.000 1.045 58 K CA 1.077 57.476 56.287 0.187 0.000 0.951 58 K CB 0.072 32.632 32.500 0.099 0.000 0.738 58 K HN 0.719 nan 8.250 nan 0.000 0.443 59 Q N -0.529 119.406 119.800 0.225 0.000 2.867 59 Q HA -0.160 4.180 4.340 -0.000 0.000 0.141 59 Q C -1.331 174.745 176.000 0.126 0.000 1.519 59 Q CA 0.584 56.476 55.803 0.150 0.000 0.471 59 Q CB -1.687 27.135 28.738 0.140 0.000 0.652 59 Q HN 0.438 nan 8.270 nan 0.000 0.319 60 A N 3.297 126.185 122.820 0.114 0.000 2.325 60 A HA 0.691 5.011 4.320 -0.000 0.000 0.333 60 A C -1.312 176.354 177.584 0.136 0.000 1.155 60 A CA -0.555 51.552 52.037 0.117 0.000 0.814 60 A CB 1.004 20.057 19.000 0.088 0.000 1.206 60 A HN 0.569 nan 8.150 nan 0.000 0.482 61 Y N 2.826 123.135 120.300 0.015 0.000 2.336 61 Y HA 0.392 4.942 4.550 -0.000 0.000 0.335 61 Y C 0.531 176.426 175.900 -0.009 0.000 1.046 61 Y CA -0.602 57.499 58.100 0.003 0.000 1.198 61 Y CB 0.597 39.068 38.460 0.019 0.000 1.182 61 Y HN 0.630 nan 8.280 nan 0.000 0.502 62 R N 6.211 126.399 120.500 -0.520 0.000 2.500 62 R HA 0.189 4.529 4.340 -0.000 0.000 0.275 62 R C 0.842 176.742 176.300 -0.667 0.000 1.051 62 R CA -0.447 55.353 56.100 -0.501 0.000 1.088 62 R CB 0.728 30.562 30.300 -0.776 0.000 1.063 62 R HN 0.807 nan 8.270 nan 0.000 0.511 63 I N 0.467 120.925 120.570 -0.188 0.000 2.277 63 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 63 I C 0.471 176.534 176.117 -0.090 0.000 1.094 63 I CA 0.670 61.937 61.300 -0.055 0.000 1.393 63 I CB -0.375 37.697 38.000 0.119 0.000 1.078 63 I HN 0.267 nan 8.210 nan 0.000 0.417 64 V N 2.954 122.816 119.914 -0.087 0.000 3.625 64 V HA -0.212 3.908 4.120 -0.000 0.000 0.501 64 V C 0.102 176.011 176.094 -0.307 0.000 0.682 64 V CA 0.182 62.322 62.300 -0.268 0.000 2.035 64 V CB -1.161 30.317 31.823 -0.574 0.000 2.457 64 V HN 0.550 nan 8.190 nan 0.000 0.508 65 D N 4.706 124.972 120.400 -0.222 0.000 2.339 65 D HA 0.357 4.997 4.640 -0.000 0.000 0.256 65 D C 0.393 176.550 176.300 -0.239 0.000 1.214 65 D CA -0.032 53.898 54.000 -0.116 0.000 0.877 65 D CB 0.531 41.325 40.800 -0.011 0.000 1.111 65 D HN 0.361 nan 8.370 nan 0.000 0.478 66 F N 2.337 122.322 119.950 0.059 0.000 2.559 66 F HA 0.150 4.677 4.527 0.000 0.000 0.286 66 F C 2.299 178.127 175.800 0.047 0.000 1.108 66 F CA -0.076 57.953 58.000 0.048 0.000 1.436 66 F CB 0.305 39.330 39.000 0.040 0.000 1.130 66 F HN 0.251 nan 8.300 nan 0.000 0.584 67 K N 0.198 120.725 120.400 0.212 0.000 2.002 67 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 67 K C 0.046 176.705 176.600 0.099 0.000 1.048 67 K CA 0.920 57.287 56.287 0.133 0.000 0.930 67 K CB -0.047 32.511 32.500 0.096 0.000 0.714 67 K HN -0.062 nan 8.250 nan 0.000 0.438 68 R N 1.449 121.998 120.500 0.082 0.000 2.723 68 R HA -0.086 4.254 4.340 -0.000 0.000 0.307 68 R C -0.625 175.707 176.300 0.054 0.000 0.973 68 R CA 0.167 56.311 56.100 0.073 0.000 0.669 68 R CB -1.843 28.508 30.300 0.084 0.000 1.790 68 R HN 0.474 nan 8.270 nan 0.000 0.449 69 N N 1.890 120.605 118.700 0.025 0.000 1.785 69 N HA 0.178 4.918 4.740 -0.000 0.000 0.207 69 N C -0.047 175.442 175.510 -0.034 0.000 1.228 69 N CA -0.497 52.551 53.050 -0.003 0.000 0.988 69 N CB -0.008 38.467 38.487 -0.020 0.000 1.281 69 N HN 0.162 nan 8.380 nan 0.000 0.374 70 K N 1.738 122.069 120.400 -0.114 0.000 3.490 70 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 70 K C -1.268 175.303 176.600 -0.048 0.000 0.916 70 K CA 0.650 56.817 56.287 -0.200 0.000 0.718 70 K CB -1.639 30.506 32.500 -0.591 0.000 1.477 70 K HN 0.487 nan 8.250 nan 0.000 0.452 71 D N -0.072 120.316 120.400 -0.021 0.000 2.345 71 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 71 D C 1.525 177.835 176.300 0.016 0.000 1.108 71 D CA 1.230 55.239 54.000 0.014 0.000 0.894 71 D CB 0.787 41.591 40.800 0.006 0.000 1.203 71 D HN 0.406 nan 8.370 nan 0.000 0.430 72 G N 1.767 110.587 108.800 0.034 0.000 3.206 72 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 72 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 72 G C 0.450 175.383 174.900 0.054 0.000 1.350 72 G CA 0.006 45.125 45.100 0.031 0.000 0.836 72 G HN 0.577 nan 8.290 nan 0.000 0.548 73 I N 3.305 123.916 120.570 0.068 0.000 2.775 73 I HA 0.304 4.473 4.170 -0.000 0.000 0.290 73 I C -1.928 174.319 176.117 0.216 0.000 1.203 73 I CA -0.947 60.431 61.300 0.130 0.000 1.433 73 I CB 0.186 38.261 38.000 0.125 0.000 1.354 73 I HN 0.162 nan 8.210 nan 0.000 0.579 74 P HA 0.649 nan 4.420 nan 0.000 0.287 74 P C -1.228 176.024 177.300 -0.081 0.000 1.290 74 P CA -0.575 62.551 63.100 0.043 0.000 0.889 74 P CB 2.049 33.747 31.700 -0.003 0.000 1.190 75 A N 0.119 122.745 122.820 -0.324 0.000 2.566 75 A HA 0.630 4.950 4.320 -0.000 0.000 0.292 75 A C -0.166 177.231 177.584 -0.311 0.000 1.112 75 A CA -0.446 51.278 52.037 -0.522 0.000 0.707 75 A CB 1.243 19.481 19.000 -1.270 0.000 1.302 75 A HN 0.392 nan 8.150 nan 0.000 0.409 76 V N -0.709 119.049 119.914 -0.259 0.000 3.078 76 V HA 0.474 4.594 4.120 -0.000 0.000 0.344 76 V C 0.516 176.518 176.094 -0.154 0.000 1.409 76 V CA 0.333 62.532 62.300 -0.169 0.000 1.146 76 V CB -0.496 31.254 31.823 -0.122 0.000 1.126 76 V HN 2.439 nan 8.190 nan 0.000 0.513 77 V N 0.637 120.440 119.914 -0.185 0.000 5.406 77 V HA -0.278 3.842 4.120 -0.000 0.000 0.332 77 V C 1.238 177.258 176.094 -0.124 0.000 0.696 77 V CA 1.869 64.081 62.300 -0.147 0.000 1.250 77 V CB -1.194 30.567 31.823 -0.102 0.000 1.476 77 V HN 0.864 nan 8.190 nan 0.000 0.451 78 E N 5.315 125.424 120.200 -0.152 0.000 2.072 78 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 78 E C 1.037 177.585 176.600 -0.087 0.000 0.985 78 E CA 1.532 57.853 56.400 -0.131 0.000 0.801 78 E CB 0.156 29.746 29.700 -0.183 0.000 0.750 78 E HN 1.036 nan 8.360 nan 0.000 0.452 79 R N -0.715 119.736 120.500 -0.082 0.000 2.712 79 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 79 R C -1.493 174.813 176.300 0.009 0.000 1.032 79 R CA -0.746 55.341 56.100 -0.022 0.000 0.874 79 R CB 0.722 31.016 30.300 -0.009 0.000 1.256 79 R HN -0.144 nan 8.270 nan 0.000 0.468 80 L N 1.808 123.062 121.223 0.052 0.000 2.280 80 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 80 L C -0.161 176.779 176.870 0.116 0.000 1.023 80 L CA -0.528 54.353 54.840 0.068 0.000 0.819 80 L CB 1.544 43.637 42.059 0.056 0.000 1.212 80 L HN 0.633 nan 8.230 nan 0.000 0.420 81 E N 1.681 121.953 120.200 0.120 0.000 2.243 81 E HA 0.321 4.671 4.350 -0.000 0.000 0.260 81 E C -1.542 175.135 176.600 0.128 0.000 0.985 81 E CA -0.833 55.658 56.400 0.152 0.000 0.858 81 E CB 2.403 32.195 29.700 0.153 0.000 1.210 81 E HN 0.353 nan 8.360 nan 0.000 0.411 82 Y N 1.102 121.401 120.300 -0.002 0.000 2.341 82 Y HA 0.275 4.825 4.550 0.000 0.000 0.337 82 Y C -1.098 174.754 175.900 -0.081 0.000 1.014 82 Y CA -0.867 57.212 58.100 -0.036 0.000 1.111 82 Y CB 1.247 39.695 38.460 -0.020 0.000 1.194 82 Y HN 0.310 nan 8.280 nan 0.000 0.462 83 D N 7.946 128.065 120.400 -0.467 0.000 2.414 83 D HA 0.359 4.999 4.640 -0.000 0.000 0.232 83 D C -2.178 173.826 176.300 -0.493 0.000 1.070 83 D CA -2.634 51.145 54.000 -0.368 0.000 0.839 83 D CB 2.187 42.789 40.800 -0.329 0.000 1.079 83 D HN 0.358 nan 8.370 nan 0.000 0.521 84 P HA -0.045 nan 4.420 nan 0.000 0.225 84 P C -0.011 177.261 177.300 -0.047 0.000 1.148 84 P CA 0.693 63.780 63.100 -0.022 0.000 0.779 84 P CB 0.262 32.041 31.700 0.132 0.000 0.780 85 N N -0.288 118.374 118.700 -0.063 0.000 2.268 85 N HA 0.055 4.795 4.740 -0.000 0.000 0.204 85 N C 0.479 175.978 175.510 -0.020 0.000 1.124 85 N CA 0.004 53.063 53.050 0.015 0.000 0.838 85 N CB -0.074 38.487 38.487 0.124 0.000 0.994 85 N HN 0.308 nan 8.380 nan 0.000 0.489 86 R N -2.207 118.225 120.500 -0.113 0.000 2.712 86 R HA 0.337 4.677 4.340 -0.000 0.000 0.272 86 R C -0.118 176.050 176.300 -0.220 0.000 1.032 86 R CA -0.531 55.499 56.100 -0.117 0.000 0.874 86 R CB 0.244 30.494 30.300 -0.083 0.000 1.256 86 R HN -0.052 nan 8.270 nan 0.000 0.468 87 S N 0.224 115.781 115.700 -0.239 0.000 2.446 87 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 87 S C 1.165 175.526 174.600 -0.398 0.000 1.016 87 S CA 0.240 58.163 58.200 -0.462 0.000 0.943 87 S CB -0.100 62.667 63.200 -0.721 0.000 0.786 87 S HN 0.793 nan 8.310 nan 0.000 0.508 88 A N 1.917 124.584 122.820 -0.256 0.000 2.492 88 A HA 0.392 4.712 4.320 -0.000 0.000 0.236 88 A C 0.333 177.793 177.584 -0.208 0.000 1.078 88 A CA -0.197 51.725 52.037 -0.192 0.000 0.773 88 A CB -0.261 18.662 19.000 -0.130 0.000 1.023 88 A HN 0.653 nan 8.150 nan 0.000 0.504 89 N N -1.037 117.576 118.700 -0.145 0.000 2.530 89 N HA 0.635 5.375 4.740 -0.000 0.000 0.283 89 N C -1.027 174.425 175.510 -0.098 0.000 1.238 89 N CA -0.659 52.317 53.050 -0.122 0.000 0.971 89 N CB 0.756 39.214 38.487 -0.049 0.000 1.195 89 N HN 0.453 nan 8.380 nan 0.000 0.583 90 I N 0.508 121.039 120.570 -0.065 0.000 2.730 90 I HA 0.476 4.646 4.170 -0.000 0.000 0.298 90 I C -0.894 175.253 176.117 0.050 0.000 1.089 90 I CA -0.871 60.403 61.300 -0.044 0.000 1.041 90 I CB 1.575 39.485 38.000 -0.150 0.000 1.235 90 I HN 0.540 nan 8.210 nan 0.000 0.423 91 A N 5.987 128.854 122.820 0.079 0.000 2.304 91 A HA 0.631 4.950 4.320 -0.000 0.000 0.314 91 A C -0.892 176.729 177.584 0.062 0.000 1.187 91 A CA -0.507 51.564 52.037 0.057 0.000 0.810 91 A CB 0.858 19.858 19.000 -0.001 0.000 1.183 91 A HN 0.541 nan 8.150 nan 0.000 0.487 92 L N 3.376 124.582 121.223 -0.028 0.000 2.426 92 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 92 L C 0.689 177.401 176.870 -0.263 0.000 1.169 92 L CA 0.701 55.356 54.840 -0.309 0.000 0.836 92 L CB 1.477 43.314 42.059 -0.371 0.000 1.112 92 L HN 0.495 nan 8.230 nan 0.000 0.465 93 V N 4.146 123.867 119.914 -0.322 0.000 3.141 93 V HA 0.268 4.388 4.120 -0.000 0.000 0.225 93 V C -0.256 175.659 176.094 -0.299 0.000 1.352 93 V CA 0.199 62.333 62.300 -0.276 0.000 1.316 93 V CB 0.397 32.063 31.823 -0.261 0.000 1.126 93 V HN 0.812 nan 8.190 nan 0.000 0.493 94 L N 0.892 121.956 121.223 -0.266 0.000 3.010 94 L HA -0.218 4.122 4.340 -0.000 0.000 0.571 94 L C -1.267 175.491 176.870 -0.186 0.000 1.001 94 L CA 0.578 55.308 54.840 -0.182 0.000 1.301 94 L CB -0.971 40.976 42.059 -0.187 0.000 1.494 94 L HN 0.332 nan 8.230 nan 0.000 0.722 95 Y N 5.036 125.284 120.300 -0.087 0.000 2.326 95 Y HA 0.353 4.903 4.550 -0.000 0.000 0.324 95 Y C 1.629 177.499 175.900 -0.049 0.000 1.291 95 Y CA -0.324 57.740 58.100 -0.060 0.000 1.348 95 Y CB 0.644 39.076 38.460 -0.047 0.000 1.294 95 Y HN 0.502 nan 8.280 nan 0.000 0.525 96 K N 0.796 121.270 120.400 0.123 0.000 2.152 96 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 96 K C 0.991 177.623 176.600 0.053 0.000 1.048 96 K CA 1.581 57.902 56.287 0.056 0.000 0.933 96 K CB -0.453 32.073 32.500 0.043 0.000 0.721 96 K HN 0.810 nan 8.250 nan 0.000 0.447 97 D N -0.770 119.673 120.400 0.072 0.000 2.363 97 D HA -0.013 4.627 4.640 -0.000 0.000 0.226 97 D C 0.911 177.230 176.300 0.031 0.000 1.020 97 D CA 0.829 54.850 54.000 0.036 0.000 0.892 97 D CB -0.220 40.589 40.800 0.015 0.000 0.900 97 D HN 0.220 nan 8.370 nan 0.000 0.531 98 G N 0.418 109.245 108.800 0.045 0.000 2.142 98 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 98 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 98 G C -0.299 174.625 174.900 0.039 0.000 1.015 98 G CA 0.042 45.160 45.100 0.030 0.000 0.716 98 G HN 0.550 nan 8.290 nan 0.000 0.508 99 E N 0.459 120.702 120.200 0.071 0.000 2.158 99 E HA 0.526 4.876 4.350 -0.000 0.000 0.271 99 E C 0.309 176.978 176.600 0.115 0.000 0.911 99 E CA -1.025 55.418 56.400 0.070 0.000 0.767 99 E CB 0.717 30.424 29.700 0.011 0.000 1.120 99 E HN 0.202 nan 8.360 nan 0.000 0.405 100 R N 3.457 123.982 120.500 0.042 0.000 2.457 100 R HA 0.542 4.882 4.340 -0.000 0.000 0.284 100 R C -0.038 176.257 176.300 -0.009 0.000 1.024 100 R CA -0.444 55.605 56.100 -0.084 0.000 1.025 100 R CB 1.268 31.344 30.300 -0.374 0.000 1.063 100 R HN 0.601 nan 8.270 nan 0.000 0.493 101 R N 1.109 121.562 120.500 -0.080 0.000 2.710 101 R HA 0.313 4.653 4.340 -0.000 0.000 0.270 101 R C -1.198 174.993 176.300 -0.181 0.000 1.021 101 R CA -0.894 55.181 56.100 -0.041 0.000 0.889 101 R CB 1.550 31.924 30.300 0.124 0.000 1.243 101 R HN 0.397 nan 8.270 nan 0.000 0.464 102 Y N 0.964 121.247 120.300 -0.028 0.000 2.304 102 Y HA 0.403 4.952 4.550 -0.000 0.000 0.328 102 Y C 0.231 176.047 175.900 -0.140 0.000 1.123 102 Y CA -0.176 57.867 58.100 -0.094 0.000 1.218 102 Y CB 0.835 39.224 38.460 -0.118 0.000 1.207 102 Y HN 0.338 nan 8.280 nan 0.000 0.495 103 I N 2.135 122.729 120.570 0.040 0.000 2.892 103 I HA 0.236 4.406 4.170 -0.000 0.000 0.306 103 I C 0.212 176.282 176.117 -0.080 0.000 1.078 103 I CA -0.637 60.631 61.300 -0.054 0.000 1.032 103 I CB 1.505 39.490 38.000 -0.026 0.000 1.229 103 I HN 0.484 nan 8.210 nan 0.000 0.435 104 L N 3.859 125.011 121.223 -0.119 0.000 1.877 104 L HA 0.295 4.635 4.340 -0.000 0.000 0.239 104 L C 0.200 177.048 176.870 -0.038 0.000 1.081 104 L CA 1.762 56.541 54.840 -0.103 0.000 0.878 104 L CB -0.517 41.487 42.059 -0.091 0.000 0.909 104 L HN 0.816 nan 8.230 nan 0.000 0.434 105 A N -1.488 121.340 122.820 0.014 0.000 1.229 105 A HA 0.341 4.661 4.320 -0.000 0.000 0.210 105 A C -2.578 175.085 177.584 0.131 0.000 1.333 105 A CA -0.862 51.209 52.037 0.056 0.000 1.261 105 A CB -1.164 17.840 19.000 0.008 0.000 0.590 105 A HN 0.224 nan 8.150 nan 0.000 0.593 106 P HA 0.090 nan 4.420 nan 0.000 0.272 106 P C 0.902 178.310 177.300 0.179 0.000 1.254 106 P CA -0.091 63.258 63.100 0.416 0.000 0.795 106 P CB 0.837 32.612 31.700 0.125 0.000 1.022 107 K N 0.343 120.835 120.400 0.153 0.000 2.097 107 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 107 K C 2.090 178.720 176.600 0.050 0.000 1.049 107 K CA 1.991 58.332 56.287 0.091 0.000 0.933 107 K CB -1.034 31.512 32.500 0.076 0.000 0.717 107 K HN 0.613 nan 8.250 nan 0.000 0.442 108 G N 2.117 110.935 108.800 0.029 0.000 2.430 108 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 108 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 108 G C 1.139 176.047 174.900 0.013 0.000 1.146 108 G CA 0.689 45.797 45.100 0.012 0.000 0.793 108 G HN 0.361 nan 8.290 nan 0.000 0.537 109 L N -1.973 119.263 121.223 0.022 0.000 4.244 109 L HA -0.365 3.975 4.340 -0.000 0.000 0.053 109 L C 0.410 177.280 176.870 0.000 0.000 3.539 109 L CA 2.339 57.190 54.840 0.017 0.000 1.401 109 L CB -2.159 39.916 42.059 0.027 0.000 3.057 109 L HN 0.395 nan 8.230 nan 0.000 0.787 110 K N 0.881 121.283 120.400 0.003 0.000 6.826 110 K HA 0.011 4.331 4.320 -0.000 0.000 0.788 110 K C 0.095 176.686 176.600 -0.016 0.000 2.287 110 K CA 0.823 57.107 56.287 -0.004 0.000 1.704 110 K CB -0.575 31.921 32.500 -0.007 0.000 2.053 110 K HN 1.176 nan 8.250 nan 0.000 0.296 111 A N 2.594 125.406 122.820 -0.014 0.000 2.466 111 A HA 0.535 4.855 4.320 -0.000 0.000 0.238 111 A C 1.530 179.096 177.584 -0.030 0.000 1.074 111 A CA 1.462 53.483 52.037 -0.026 0.000 0.774 111 A CB 0.345 19.334 19.000 -0.018 0.000 1.015 111 A HN 1.599 nan 8.150 nan 0.000 0.498 112 G N 1.302 110.076 108.800 -0.043 0.000 2.659 112 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 112 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 112 G C 0.157 175.027 174.900 -0.049 0.000 1.226 112 G CA 0.398 45.473 45.100 -0.041 0.000 0.739 112 G HN 0.923 nan 8.290 nan 0.000 0.528 113 D N 1.409 121.782 120.400 -0.046 0.000 2.461 113 D HA 0.429 5.069 4.640 -0.000 0.000 0.231 113 D C 0.603 176.863 176.300 -0.067 0.000 1.208 113 D CA 0.911 54.882 54.000 -0.049 0.000 0.879 113 D CB 0.338 41.112 40.800 -0.043 0.000 1.220 113 D HN 0.574 nan 8.370 nan 0.000 0.480 114 Q N 0.238 120.000 119.800 -0.064 0.000 2.337 114 Q HA 0.593 4.933 4.340 -0.000 0.000 0.266 114 Q C -1.345 174.608 176.000 -0.079 0.000 1.023 114 Q CA -0.635 55.121 55.803 -0.077 0.000 0.829 114 Q CB 1.379 30.081 28.738 -0.059 0.000 1.306 114 Q HN 0.286 nan 8.270 nan 0.000 0.449 115 I N 1.879 122.383 120.570 -0.108 0.000 2.846 115 I HA 0.524 4.694 4.170 -0.000 0.000 0.307 115 I C -1.004 175.067 176.117 -0.077 0.000 1.053 115 I CA -0.351 60.890 61.300 -0.099 0.000 1.050 115 I CB 2.174 40.090 38.000 -0.141 0.000 1.239 115 I HN 0.673 nan 8.210 nan 0.000 0.439 116 Q N 2.072 121.855 119.800 -0.027 0.000 2.545 116 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 116 Q C -1.833 174.191 176.000 0.040 0.000 0.975 116 Q CA -0.568 55.248 55.803 0.022 0.000 0.876 116 Q CB 2.197 30.944 28.738 0.015 0.000 1.472 116 Q HN 0.758 nan 8.270 nan 0.000 0.389 117 S N 0.462 116.206 115.700 0.072 0.000 2.546 117 S HA 1.018 5.487 4.470 -0.000 0.000 0.274 117 S C -0.434 174.194 174.600 0.046 0.000 1.121 117 S CA 0.035 58.269 58.200 0.057 0.000 0.887 117 S CB 2.175 65.419 63.200 0.072 0.000 1.094 117 S HN 1.156 nan 8.310 nan 0.000 0.474 118 G N 0.376 109.195 108.800 0.030 0.000 2.321 118 G HA2 0.333 4.293 3.960 -0.000 0.000 0.339 118 G HA3 0.333 4.293 3.960 -0.000 0.000 0.339 118 G C 0.297 175.205 174.900 0.014 0.000 1.518 118 G CA -0.005 45.107 45.100 0.021 0.000 0.994 118 G HN 1.901 nan 8.290 nan 0.000 0.668 119 V N -1.215 118.705 119.914 0.009 0.000 2.370 119 V HA -0.205 3.914 4.120 -0.000 0.000 0.252 119 V C 2.336 178.433 176.094 0.004 0.000 1.068 119 V CA 2.907 65.210 62.300 0.005 0.000 1.061 119 V CB -0.968 30.856 31.823 0.002 0.000 0.656 119 V HN 0.895 nan 8.190 nan 0.000 0.455 120 D N 2.644 123.047 120.400 0.005 0.000 2.077 120 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 120 D C 1.268 177.570 176.300 0.003 0.000 0.983 120 D CA 1.005 55.008 54.000 0.004 0.000 0.841 120 D CB -0.849 39.954 40.800 0.005 0.000 0.992 120 D HN 1.056 nan 8.370 nan 0.000 0.450 121 A N 1.396 124.220 122.820 0.006 0.000 1.944 121 A HA 0.091 4.411 4.320 -0.000 0.000 0.333 121 A C 0.654 178.237 177.584 -0.002 0.000 0.907 121 A CA 0.519 52.559 52.037 0.005 0.000 1.504 121 A CB -0.733 18.272 19.000 0.009 0.000 0.639 121 A HN 0.739 nan 8.150 nan 0.000 0.219 122 A N 3.500 126.317 122.820 -0.005 0.000 2.540 122 A HA 0.426 4.746 4.320 -0.000 0.000 0.239 122 A C 0.819 178.394 177.584 -0.014 0.000 1.061 122 A CA 0.397 52.428 52.037 -0.010 0.000 0.758 122 A CB 0.015 19.007 19.000 -0.013 0.000 0.991 122 A HN 2.048 nan 8.150 nan 0.000 0.502 123 I N 2.256 122.817 120.570 -0.015 0.000 2.406 123 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 123 I C -0.211 175.889 176.117 -0.028 0.000 1.101 123 I CA 0.151 61.439 61.300 -0.021 0.000 1.334 123 I CB -0.055 37.934 38.000 -0.018 0.000 1.421 123 I HN 0.703 nan 8.210 nan 0.000 0.513 124 K N 9.275 129.653 120.400 -0.037 0.000 2.542 124 K HA 0.540 4.860 4.320 -0.000 0.000 0.259 124 K C -2.995 173.568 176.600 -0.061 0.000 0.932 124 K CA -1.577 54.684 56.287 -0.043 0.000 0.820 124 K CB 2.508 34.986 32.500 -0.036 0.000 1.345 124 K HN 0.302 nan 8.250 nan 0.000 0.432 125 P HA 0.008 nan 4.420 nan 0.000 0.260 125 P C 0.440 177.678 177.300 -0.103 0.000 1.185 125 P CA 1.399 64.435 63.100 -0.105 0.000 0.763 125 P CB 0.454 32.104 31.700 -0.083 0.000 0.776 126 G N 2.447 111.159 108.800 -0.145 0.000 2.211 126 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 126 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 126 G C 0.014 174.880 174.900 -0.056 0.000 0.997 126 G CA -0.526 44.518 45.100 -0.093 0.000 0.652 126 G HN 0.552 nan 8.290 nan 0.000 0.500 127 N N 1.032 119.698 118.700 -0.058 0.000 2.443 127 N HA 0.586 5.326 4.740 -0.000 0.000 0.295 127 N C -0.314 175.192 175.510 -0.008 0.000 1.076 127 N CA 0.088 53.124 53.050 -0.024 0.000 0.919 127 N CB 1.482 39.955 38.487 -0.023 0.000 1.176 127 N HN 0.115 nan 8.380 nan 0.000 0.487 128 T N 1.797 116.362 114.554 0.019 0.000 2.875 128 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 128 T C 0.063 174.779 174.700 0.026 0.000 0.995 128 T CA -0.328 61.791 62.100 0.033 0.000 1.060 128 T CB 0.724 69.625 68.868 0.055 0.000 0.967 128 T HN 0.187 nan 8.240 nan 0.000 0.476 129 L N 3.420 124.658 121.223 0.025 0.000 2.505 129 L HA 0.382 4.722 4.340 -0.000 0.000 0.259 129 L C -2.651 174.231 176.870 0.019 0.000 0.952 129 L CA -2.496 52.355 54.840 0.018 0.000 0.840 129 L CB 3.064 45.129 42.059 0.010 0.000 1.358 129 L HN 0.378 nan 8.230 nan 0.000 0.409 130 P HA 0.143 nan 4.420 nan 0.000 0.264 130 P C 0.554 177.859 177.300 0.010 0.000 1.193 130 P CA 0.200 63.306 63.100 0.010 0.000 0.763 130 P CB 0.537 32.239 31.700 0.002 0.000 0.810 131 M N 2.071 121.678 119.600 0.013 0.000 2.539 131 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 131 M C 1.947 178.253 176.300 0.010 0.000 1.069 131 M CA 1.132 56.442 55.300 0.016 0.000 1.081 131 M CB -0.269 32.346 32.600 0.026 0.000 1.412 131 M HN 0.256 nan 8.290 nan 0.000 0.482 132 R N 1.879 122.381 120.500 0.002 0.000 2.103 132 R HA -0.115 4.225 4.340 -0.000 0.000 0.242 132 R C 0.191 176.492 176.300 0.001 0.000 1.142 132 R CA 1.530 57.628 56.100 -0.003 0.000 0.960 132 R CB -0.528 29.764 30.300 -0.012 0.000 0.858 132 R HN 0.314 nan 8.270 nan 0.000 0.439 133 N N 0.543 119.244 118.700 0.002 0.000 2.920 133 N HA 0.205 4.945 4.740 -0.000 0.000 0.310 133 N C -0.924 174.587 175.510 0.003 0.000 1.384 133 N CA 0.083 53.134 53.050 0.002 0.000 1.083 133 N CB 0.444 38.931 38.487 0.000 0.000 1.389 133 N HN 0.226 nan 8.380 nan 0.000 0.521 134 I N 0.448 121.021 120.570 0.005 0.000 2.560 134 I HA 0.239 4.409 4.170 -0.000 0.000 0.283 134 I C -2.503 173.617 176.117 0.006 0.000 1.115 134 I CA -1.970 59.332 61.300 0.005 0.000 1.066 134 I CB 2.491 40.496 38.000 0.008 0.000 1.221 134 I HN -0.257 nan 8.210 nan 0.000 0.450 135 P HA -0.099 nan 4.420 nan 0.000 0.260 135 P C -0.167 177.136 177.300 0.006 0.000 1.147 135 P CA 0.155 63.256 63.100 0.002 0.000 0.758 135 P CB 0.214 31.912 31.700 -0.003 0.000 0.744 136 V N 3.662 123.582 119.914 0.010 0.000 2.529 136 V HA 0.329 4.449 4.120 -0.000 0.000 0.292 136 V C 1.617 177.717 176.094 0.011 0.000 1.028 136 V CA 1.781 64.090 62.300 0.015 0.000 1.074 136 V CB -0.001 31.833 31.823 0.018 0.000 0.958 136 V HN 1.036 nan 8.190 nan 0.000 0.481 137 G N 3.466 112.275 108.800 0.013 0.000 2.296 137 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.188 137 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.188 137 G C 0.395 175.294 174.900 -0.001 0.000 1.000 137 G CA 0.039 45.144 45.100 0.007 0.000 0.672 137 G HN 0.689 nan 8.290 nan 0.000 0.483 138 S N 0.412 116.113 115.700 0.001 0.000 2.572 138 S HA 0.426 4.896 4.470 -0.000 0.000 0.267 138 S C 1.712 176.312 174.600 0.001 0.000 1.361 138 S CA 1.002 59.198 58.200 -0.007 0.000 1.009 138 S CB 1.308 64.507 63.200 -0.003 0.000 0.888 138 S HN 1.075 nan 8.310 nan 0.000 0.553 139 T N -2.674 111.873 114.554 -0.013 0.000 2.978 139 T HA 0.276 4.626 4.350 -0.000 0.000 0.248 139 T C 0.262 175.007 174.700 0.074 0.000 1.018 139 T CA 0.112 62.211 62.100 -0.001 0.000 1.026 139 T CB -0.511 68.290 68.868 -0.111 0.000 1.032 139 T HN 0.552 nan 8.240 nan 0.000 0.485 140 V N 2.616 122.555 119.914 0.042 0.000 3.673 140 V HA -0.215 3.905 4.120 -0.000 0.000 0.521 140 V C 0.770 176.984 176.094 0.200 0.000 0.682 140 V CA 0.510 62.858 62.300 0.079 0.000 2.075 140 V CB -1.497 30.372 31.823 0.077 0.000 2.486 140 V HN 0.744 nan 8.190 nan 0.000 0.514 141 H N 2.955 122.073 119.070 0.079 0.000 3.014 141 H HA 0.158 4.713 4.556 -0.000 0.000 0.152 141 H C 1.230 176.607 175.328 0.081 0.000 1.504 141 H CA -0.001 56.098 56.048 0.086 0.000 1.589 141 H CB 0.313 30.119 29.762 0.074 0.000 1.313 141 H HN 0.887 nan 8.280 nan 0.000 0.770 142 N N 1.396 120.236 118.700 0.233 0.000 2.399 142 N HA -0.019 4.721 4.740 -0.000 0.000 0.284 142 N C -1.358 174.236 175.510 0.141 0.000 1.283 142 N CA -0.046 53.092 53.050 0.146 0.000 0.972 142 N CB -0.083 38.518 38.487 0.189 0.000 1.328 142 N HN 0.097 nan 8.380 nan 0.000 0.486 143 V N 2.348 122.319 119.914 0.095 0.000 2.465 143 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 143 V C 1.027 177.147 176.094 0.044 0.000 1.045 143 V CA -0.787 61.556 62.300 0.072 0.000 0.938 143 V CB 0.749 32.605 31.823 0.056 0.000 0.986 143 V HN 0.678 nan 8.190 nan 0.000 0.467 144 E N 2.510 122.735 120.200 0.041 0.000 2.451 144 E HA 0.158 4.508 4.350 -0.000 0.000 0.256 144 E C 0.430 177.027 176.600 -0.006 0.000 1.294 144 E CA 0.119 56.531 56.400 0.019 0.000 1.005 144 E CB 0.529 30.243 29.700 0.023 0.000 0.990 144 E HN 0.624 nan 8.360 nan 0.000 0.505 145 M N -0.504 119.080 119.600 -0.026 0.000 2.429 145 M HA 0.109 4.589 4.480 -0.000 0.000 0.230 145 M C -0.164 176.093 176.300 -0.072 0.000 1.469 145 M CA 0.338 55.604 55.300 -0.057 0.000 1.097 145 M CB 0.807 33.364 32.600 -0.072 0.000 1.490 145 M HN 0.131 nan 8.290 nan 0.000 0.556 146 K N 2.540 122.911 120.400 -0.049 0.000 2.235 146 K HA 0.360 4.680 4.320 -0.000 0.000 0.266 146 K C -2.521 174.069 176.600 -0.017 0.000 0.980 146 K CA -1.864 54.401 56.287 -0.037 0.000 0.849 146 K CB 1.220 33.702 32.500 -0.029 0.000 1.098 146 K HN -0.081 nan 8.250 nan 0.000 0.445 147 P HA -0.133 nan 4.420 nan 0.000 0.256 147 P C 0.620 177.920 177.300 -0.000 0.000 1.173 147 P CA 1.102 64.197 63.100 -0.008 0.000 0.768 147 P CB 0.468 32.157 31.700 -0.018 0.000 0.758 148 G N 3.121 111.926 108.800 0.009 0.000 2.339 148 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.209 148 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.209 148 G C 1.106 176.019 174.900 0.023 0.000 1.015 148 G CA 0.316 45.425 45.100 0.015 0.000 0.635 148 G HN 0.555 nan 8.290 nan 0.000 0.499 149 K N 0.480 120.889 120.400 0.016 0.000 1.969 149 K HA 0.145 4.465 4.320 -0.000 0.000 0.223 149 K C 2.088 178.707 176.600 0.032 0.000 1.048 149 K CA 2.890 59.186 56.287 0.015 0.000 0.983 149 K CB -0.489 32.010 32.500 -0.002 0.000 0.738 149 K HN 0.908 nan 8.250 nan 0.000 0.446 150 G N -2.054 106.766 108.800 0.034 0.000 4.195 150 G HA2 0.231 4.191 3.960 -0.000 0.000 0.150 150 G HA3 0.231 4.191 3.960 -0.000 0.000 0.150 150 G C -0.032 174.919 174.900 0.085 0.000 1.058 150 G CA 0.313 45.456 45.100 0.071 0.000 0.859 150 G HN 0.780 nan 8.290 nan 0.000 0.547 151 G N -0.222 108.595 108.800 0.029 0.000 3.039 151 G HA2 0.169 4.129 3.960 -0.000 0.000 0.686 151 G HA3 0.169 4.129 3.960 -0.000 0.000 0.686 151 G C -0.209 174.652 174.900 -0.065 0.000 1.066 151 G CA 0.392 45.510 45.100 0.030 0.000 0.774 151 G HN 0.597 nan 8.290 nan 0.000 0.591 152 Q N 0.277 120.041 119.800 -0.061 0.000 2.451 152 Q HA 0.275 4.615 4.340 -0.000 0.000 0.216 152 Q C 1.412 177.370 176.000 -0.070 0.000 0.746 152 Q CA -0.252 55.487 55.803 -0.106 0.000 0.940 152 Q CB 0.414 29.098 28.738 -0.090 0.000 1.311 152 Q HN 0.625 nan 8.270 nan 0.000 0.481 153 L N 1.639 122.842 121.223 -0.032 0.000 2.467 153 L HA 0.353 4.693 4.340 -0.000 0.000 0.270 153 L C 0.387 177.254 176.870 -0.004 0.000 1.205 153 L CA -0.058 54.772 54.840 -0.017 0.000 0.828 153 L CB 0.065 42.124 42.059 -0.000 0.000 1.101 153 L HN 0.381 nan 8.230 nan 0.000 0.479 154 A N 2.441 125.252 122.820 -0.015 0.000 2.203 154 A HA -0.192 4.128 4.320 -0.000 0.000 0.279 154 A C 1.153 178.722 177.584 -0.026 0.000 1.396 154 A CA 0.686 52.714 52.037 -0.016 0.000 0.747 154 A CB -0.928 18.089 19.000 0.029 0.000 1.151 154 A HN 0.817 nan 8.150 nan 0.000 0.345 155 R N -0.246 120.230 120.500 -0.040 0.000 2.397 155 R HA 0.166 4.506 4.340 -0.000 0.000 0.241 155 R C 0.712 176.982 176.300 -0.051 0.000 0.914 155 R CA 0.766 56.849 56.100 -0.027 0.000 1.071 155 R CB 0.550 30.834 30.300 -0.027 0.000 1.116 155 R HN 0.735 nan 8.270 nan 0.000 0.524 156 S N 0.583 116.245 115.700 -0.063 0.000 2.509 156 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 156 S C -0.219 174.339 174.600 -0.071 0.000 1.118 156 S CA -0.549 57.610 58.200 -0.068 0.000 1.074 156 S CB 1.395 64.568 63.200 -0.044 0.000 1.038 156 S HN 0.326 nan 8.310 nan 0.000 0.498 157 A N 2.917 125.674 122.820 -0.104 0.000 2.568 157 A HA 0.351 4.671 4.320 -0.000 0.000 0.273 157 A C 1.586 179.172 177.584 0.004 0.000 0.978 157 A CA 0.982 52.972 52.037 -0.079 0.000 0.946 157 A CB -1.653 17.239 19.000 -0.180 0.000 0.842 157 A HN 2.310 nan 8.150 nan 0.000 0.484 158 G N 1.972 110.791 108.800 0.033 0.000 2.199 158 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 158 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 158 G C 0.711 175.646 174.900 0.057 0.000 0.982 158 G CA 0.968 46.120 45.100 0.085 0.000 0.632 158 G HN 2.302 nan 8.290 nan 0.000 0.529 159 T N -0.891 113.649 114.554 -0.024 0.000 2.766 159 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 159 T C -0.101 174.579 174.700 -0.033 0.000 1.024 159 T CA 0.701 62.707 62.100 -0.158 0.000 1.018 159 T CB 1.602 70.402 68.868 -0.113 0.000 1.002 159 T HN 1.823 nan 8.240 nan 0.000 0.532 160 Y N -2.979 117.353 120.300 0.052 0.000 2.765 160 Y HA 0.579 5.129 4.550 -0.000 0.000 0.350 160 Y C -1.953 173.981 175.900 0.057 0.000 1.196 160 Y CA -1.844 56.303 58.100 0.077 0.000 1.119 160 Y CB 0.343 38.854 38.460 0.085 0.000 1.368 160 Y HN 0.548 nan 8.280 nan 0.000 0.463 161 V N 2.245 122.351 119.914 0.321 0.000 2.577 161 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 161 V C -0.591 175.619 176.094 0.194 0.000 1.042 161 V CA -0.736 61.688 62.300 0.207 0.000 0.872 161 V CB 1.577 33.471 31.823 0.119 0.000 0.998 161 V HN 0.831 nan 8.190 nan 0.000 0.423 162 Q N 3.661 123.566 119.800 0.176 0.000 2.261 162 Q HA 0.483 4.823 4.340 -0.000 0.000 0.252 162 Q C -0.709 175.337 176.000 0.077 0.000 0.915 162 Q CA -0.565 55.303 55.803 0.108 0.000 0.915 162 Q CB 1.353 30.147 28.738 0.094 0.000 1.204 162 Q HN 0.645 nan 8.270 nan 0.000 0.421 163 I N 4.708 125.312 120.570 0.057 0.000 2.396 163 I HA -0.001 4.169 4.170 -0.000 0.000 0.289 163 I C 0.692 176.834 176.117 0.042 0.000 1.056 163 I CA 0.065 61.394 61.300 0.049 0.000 1.365 163 I CB 0.807 38.831 38.000 0.039 0.000 1.407 163 I HN 0.532 nan 8.210 nan 0.000 0.509 164 V N 4.488 124.429 119.914 0.045 0.000 3.645 164 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 164 V C 0.559 176.675 176.094 0.037 0.000 1.356 164 V CA 0.112 62.436 62.300 0.040 0.000 1.051 164 V CB 0.128 31.977 31.823 0.042 0.000 0.828 164 V HN 0.878 nan 8.190 nan 0.000 0.441 165 A N 1.121 123.966 122.820 0.042 0.000 2.586 165 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 165 A C -0.105 177.510 177.584 0.052 0.000 1.040 165 A CA -0.092 51.971 52.037 0.043 0.000 0.701 165 A CB 1.010 20.035 19.000 0.042 0.000 1.277 165 A HN 0.248 nan 8.150 nan 0.000 0.413 166 R N 1.210 121.739 120.500 0.048 0.000 2.549 166 R HA 0.181 4.521 4.340 -0.000 0.000 0.361 166 R C -0.039 176.293 176.300 0.054 0.000 0.969 166 R CA 0.640 56.772 56.100 0.052 0.000 1.158 166 R CB 0.119 30.441 30.300 0.037 0.000 1.456 166 R HN 0.835 nan 8.270 nan 0.000 0.540 167 D N 0.868 121.300 120.400 0.053 0.000 2.341 167 D HA 0.159 4.799 4.640 -0.000 0.000 0.233 167 D C 0.750 177.095 176.300 0.075 0.000 1.270 167 D CA 1.509 55.541 54.000 0.053 0.000 0.883 167 D CB 0.095 40.924 40.800 0.049 0.000 1.207 167 D HN 0.323 nan 8.370 nan 0.000 0.471 168 G N -0.369 108.472 108.800 0.068 0.000 2.682 168 G HA2 0.063 4.023 3.960 -0.000 0.000 0.256 168 G HA3 0.063 4.023 3.960 -0.000 0.000 0.256 168 G C 0.448 175.373 174.900 0.042 0.000 1.333 168 G CA 1.212 46.362 45.100 0.084 0.000 0.904 168 G HN 1.398 nan 8.290 nan 0.000 0.569 169 A N -0.713 122.103 122.820 -0.007 0.000 2.460 169 A HA 0.657 4.977 4.320 -0.000 0.000 0.258 169 A C 0.155 177.560 177.584 -0.297 0.000 1.300 169 A CA 0.333 52.282 52.037 -0.146 0.000 0.913 169 A CB 0.001 18.876 19.000 -0.209 0.000 1.031 169 A HN 0.697 nan 8.150 nan 0.000 0.512 170 Y N -1.104 119.222 120.300 0.044 0.000 2.485 170 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 170 Y C 0.296 176.220 175.900 0.040 0.000 0.998 170 Y CA -1.086 57.044 58.100 0.049 0.000 1.059 170 Y CB 2.029 40.542 38.460 0.088 0.000 1.234 170 Y HN 0.048 nan 8.280 nan 0.000 0.461 171 V N -0.429 119.604 119.914 0.198 0.000 2.973 171 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 171 V C 0.049 176.221 176.094 0.130 0.000 1.066 171 V CA -0.857 61.519 62.300 0.128 0.000 1.021 171 V CB 1.374 33.248 31.823 0.085 0.000 1.076 171 V HN 0.810 nan 8.190 nan 0.000 0.462 172 T N 1.945 116.554 114.554 0.092 0.000 2.824 172 T HA 0.700 5.050 4.350 -0.000 0.000 0.280 172 T C -1.042 173.696 174.700 0.063 0.000 0.995 172 T CA -0.499 61.646 62.100 0.076 0.000 1.009 172 T CB 1.102 70.007 68.868 0.063 0.000 0.955 172 T HN 0.430 nan 8.240 nan 0.000 0.452 173 L N 3.208 124.466 121.223 0.058 0.000 2.346 173 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 173 L C 0.128 177.029 176.870 0.052 0.000 1.007 173 L CA -0.798 54.076 54.840 0.056 0.000 0.818 173 L CB 1.894 43.984 42.059 0.051 0.000 1.284 173 L HN 0.848 nan 8.230 nan 0.000 0.424 174 R N 2.745 123.281 120.500 0.060 0.000 2.239 174 R HA 0.601 4.941 4.340 -0.000 0.000 0.332 174 R C -1.047 175.288 176.300 0.058 0.000 0.988 174 R CA -0.575 55.559 56.100 0.058 0.000 0.859 174 R CB 0.490 30.831 30.300 0.068 0.000 1.148 174 R HN 0.380 nan 8.270 nan 0.000 0.482 175 L N 3.431 124.674 121.223 0.033 0.000 2.468 175 L HA 0.331 4.671 4.340 -0.000 0.000 0.254 175 L C 1.751 178.608 176.870 -0.021 0.000 1.171 175 L CA -0.091 54.755 54.840 0.010 0.000 0.809 175 L CB 0.701 42.760 42.059 0.000 0.000 1.155 175 L HN 0.651 nan 8.230 nan 0.000 0.473 176 R N 0.315 120.768 120.500 -0.079 0.000 2.127 176 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 176 R C 2.194 178.445 176.300 -0.081 0.000 1.134 176 R CA 1.704 57.713 56.100 -0.151 0.000 0.975 176 R CB -0.367 29.815 30.300 -0.197 0.000 0.865 176 R HN 0.859 nan 8.270 nan 0.000 0.447 177 S N -1.822 113.848 115.700 -0.049 0.000 2.400 177 S HA -0.015 4.455 4.470 -0.000 0.000 0.232 177 S C 1.630 176.221 174.600 -0.014 0.000 1.025 177 S CA 1.206 59.389 58.200 -0.028 0.000 0.993 177 S CB -0.283 62.907 63.200 -0.017 0.000 0.808 177 S HN 0.595 nan 8.310 nan 0.000 0.478 178 G N 0.591 109.387 108.800 -0.006 0.000 2.184 178 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 178 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 178 G C -0.158 174.750 174.900 0.013 0.000 0.995 178 G CA 0.156 45.261 45.100 0.008 0.000 0.651 178 G HN 0.774 nan 8.290 nan 0.000 0.511 179 E N 0.696 120.903 120.200 0.011 0.000 2.390 179 E HA 0.508 4.858 4.350 -0.000 0.000 0.261 179 E C 0.392 177.005 176.600 0.022 0.000 1.076 179 E CA -0.449 55.960 56.400 0.015 0.000 0.905 179 E CB 0.231 29.938 29.700 0.012 0.000 0.984 179 E HN 0.173 nan 8.360 nan 0.000 0.427 180 M N 3.952 123.566 119.600 0.024 0.000 2.205 180 M HA 0.351 4.831 4.480 -0.000 0.000 0.344 180 M C -0.296 176.025 176.300 0.035 0.000 1.085 180 M CA -0.305 55.014 55.300 0.031 0.000 1.001 180 M CB 1.165 33.782 32.600 0.029 0.000 1.626 180 M HN 0.498 nan 8.290 nan 0.000 0.442 181 R N 2.362 122.887 120.500 0.042 0.000 2.538 181 R HA 0.431 4.771 4.340 -0.000 0.000 0.292 181 R C -1.002 175.335 176.300 0.061 0.000 1.008 181 R CA -0.606 55.526 56.100 0.053 0.000 0.896 181 R CB 2.299 32.627 30.300 0.046 0.000 1.187 181 R HN 0.687 nan 8.270 nan 0.000 0.440 182 K N 2.047 122.496 120.400 0.081 0.000 2.258 182 K HA 0.395 4.714 4.320 -0.000 0.000 0.264 182 K C -0.731 175.898 176.600 0.049 0.000 1.007 182 K CA -0.333 56.006 56.287 0.086 0.000 0.941 182 K CB 1.367 33.901 32.500 0.057 0.000 0.966 182 K HN 0.278 nan 8.250 nan 0.000 0.480 183 V N 1.013 120.998 119.914 0.119 0.000 3.120 183 V HA 0.032 4.152 4.120 -0.000 0.000 0.303 183 V C 0.643 176.953 176.094 0.358 0.000 1.238 183 V CA -0.807 61.547 62.300 0.090 0.000 1.008 183 V CB 1.784 33.620 31.823 0.023 0.000 1.064 183 V HN 0.881 nan 8.190 nan 0.000 0.434 184 E N 1.322 121.680 120.200 0.264 0.000 2.455 184 E HA -0.083 4.267 4.350 -0.000 0.000 0.202 184 E C 1.560 178.085 176.600 -0.125 0.000 1.045 184 E CA 1.201 57.629 56.400 0.047 0.000 0.872 184 E CB 0.034 29.727 29.700 -0.012 0.000 0.792 184 E HN 1.082 nan 8.360 nan 0.000 0.542 185 A N 0.727 123.544 122.820 -0.005 0.000 2.624 185 A HA -0.291 4.029 4.320 -0.000 0.000 0.235 185 A C 1.210 178.773 177.584 -0.035 0.000 0.588 185 A CA 1.731 53.756 52.037 -0.020 0.000 1.172 185 A CB -1.898 17.072 19.000 -0.050 0.000 1.370 185 A HN 0.452 nan 8.150 nan 0.000 0.695 186 D N 0.031 120.393 120.400 -0.063 0.000 2.378 186 D HA 0.114 4.754 4.640 -0.000 0.000 0.227 186 D C 0.427 176.714 176.300 -0.020 0.000 1.012 186 D CA 0.926 54.901 54.000 -0.042 0.000 0.905 186 D CB -0.733 40.035 40.800 -0.054 0.000 0.895 186 D HN 0.627 nan 8.370 nan 0.000 0.532 187 C N 3.178 122.471 119.300 -0.013 0.000 2.627 187 C HA 0.134 4.594 4.460 -0.000 0.000 0.404 187 C C 1.172 176.171 174.990 0.015 0.000 1.340 187 C CA -0.978 58.041 59.018 0.002 0.000 1.758 187 C CB -0.384 27.359 27.740 0.005 0.000 2.501 187 C HN 0.149 nan 8.230 nan 0.000 0.588 188 R N 2.173 122.686 120.500 0.022 0.000 2.817 188 R HA 0.441 4.781 4.340 -0.000 0.000 0.264 188 R C 0.074 176.402 176.300 0.048 0.000 1.009 188 R CA 0.433 56.554 56.100 0.035 0.000 1.133 188 R CB 0.056 30.382 30.300 0.043 0.000 1.013 188 R HN 0.906 nan 8.270 nan 0.000 0.453 189 A N 0.933 123.786 122.820 0.055 0.000 2.582 189 A HA 0.386 4.706 4.320 -0.000 0.000 0.297 189 A C -0.783 176.842 177.584 0.069 0.000 1.059 189 A CA -0.649 51.430 52.037 0.071 0.000 0.705 189 A CB 1.605 20.641 19.000 0.060 0.000 1.279 189 A HN 0.514 nan 8.150 nan 0.000 0.404 190 T N 2.801 117.415 114.554 0.101 0.000 2.928 190 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 190 T C 0.052 174.730 174.700 -0.037 0.000 1.008 190 T CA -0.432 61.702 62.100 0.056 0.000 1.057 190 T CB 0.581 69.530 68.868 0.134 0.000 1.018 190 T HN 0.463 nan 8.240 nan 0.000 0.493 191 L N 2.554 123.703 121.223 -0.124 0.000 2.371 191 L HA 0.579 4.918 4.340 -0.000 0.000 0.272 191 L C 1.117 177.773 176.870 -0.357 0.000 1.124 191 L CA 0.912 55.655 54.840 -0.161 0.000 0.816 191 L CB 0.070 42.062 42.059 -0.111 0.000 1.129 191 L HN 1.046 nan 8.230 nan 0.000 0.448 192 G N 3.713 112.365 108.800 -0.248 0.000 2.612 192 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.686 192 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.686 192 G C -0.716 174.133 174.900 -0.085 0.000 1.274 192 G CA -0.803 44.155 45.100 -0.236 0.000 0.849 192 G HN 0.639 nan 8.290 nan 0.000 0.595 193 E N -0.517 119.740 120.200 0.094 0.000 2.313 193 E HA 0.468 4.818 4.350 -0.000 0.000 0.276 193 E C 0.737 177.641 176.600 0.507 0.000 1.031 193 E CA -0.702 55.893 56.400 0.325 0.000 0.857 193 E CB 2.319 32.153 29.700 0.222 0.000 1.040 193 E HN 0.913 nan 8.360 nan 0.000 0.408 194 V N 3.176 123.305 119.914 0.360 0.000 2.788 194 V HA 0.115 4.235 4.120 -0.000 0.000 0.307 194 V C 0.816 176.969 176.094 0.099 0.000 1.069 194 V CA 0.714 62.986 62.300 -0.047 0.000 1.173 194 V CB 0.507 32.167 31.823 -0.272 0.000 0.925 194 V HN 0.796 nan 8.190 nan 0.000 0.492 195 G N 4.551 113.391 108.800 0.068 0.000 2.653 195 G HA2 0.295 4.255 3.960 -0.000 0.000 0.265 195 G HA3 0.295 4.255 3.960 -0.000 0.000 0.265 195 G C 0.508 175.428 174.900 0.033 0.000 1.237 195 G CA 0.614 45.756 45.100 0.071 0.000 0.946 195 G HN 1.426 nan 8.290 nan 0.000 0.522 196 N N -1.719 117.005 118.700 0.041 0.000 3.589 196 N HA -0.322 4.418 4.740 -0.000 0.000 0.232 196 N C 1.571 177.121 175.510 0.067 0.000 0.420 196 N CA 2.851 55.925 53.050 0.039 0.000 2.324 196 N CB -1.393 37.092 38.487 -0.003 0.000 1.603 196 N HN 2.140 nan 8.380 nan 0.000 0.332 197 A N -0.203 122.666 122.820 0.081 0.000 4.159 197 A HA -0.317 4.002 4.320 -0.000 0.000 0.263 197 A C 1.374 179.025 177.584 0.112 0.000 0.889 197 A CA 2.535 54.635 52.037 0.104 0.000 1.227 197 A CB -2.334 16.726 19.000 0.100 0.000 1.051 197 A HN 0.788 nan 8.150 nan 0.000 0.820 198 E N -1.666 118.598 120.200 0.107 0.000 2.072 198 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 198 E C 1.491 178.167 176.600 0.128 0.000 0.985 198 E CA 0.846 57.305 56.400 0.098 0.000 0.801 198 E CB -0.243 29.508 29.700 0.085 0.000 0.750 198 E HN 0.844 nan 8.360 nan 0.000 0.452 199 H N 1.084 120.174 119.070 0.033 0.000 1.539 199 H HA -0.362 4.193 4.556 -0.000 0.000 0.105 199 H C 1.952 177.297 175.328 0.028 0.000 1.119 199 H CA 2.500 58.566 56.048 0.030 0.000 1.873 199 H CB -0.911 28.862 29.762 0.018 0.000 2.230 199 H HN 0.167 nan 8.280 nan 0.000 0.955 200 M N -1.716 117.829 119.600 -0.092 0.000 2.194 200 M HA -0.309 4.171 4.480 -0.000 0.000 0.240 200 M C 1.189 177.434 176.300 -0.090 0.000 1.045 200 M CA 2.431 57.664 55.300 -0.112 0.000 1.019 200 M CB -0.200 32.399 32.600 -0.001 0.000 1.399 200 M HN 0.337 nan 8.290 nan 0.000 0.380 201 L N 0.028 121.227 121.223 -0.039 0.000 2.607 201 L HA 0.157 4.496 4.340 -0.000 0.000 0.228 201 L C 0.850 177.711 176.870 -0.014 0.000 1.123 201 L CA 0.353 55.183 54.840 -0.015 0.000 0.890 201 L CB -0.330 41.738 42.059 0.014 0.000 1.103 201 L HN 0.327 nan 8.230 nan 0.000 0.468 202 R N -1.859 118.620 120.500 -0.036 0.000 2.637 202 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 202 R C 0.706 176.998 176.300 -0.014 0.000 1.089 202 R CA -0.186 55.910 56.100 -0.006 0.000 1.177 202 R CB 0.217 30.521 30.300 0.007 0.000 1.091 202 R HN -0.164 nan 8.270 nan 0.000 0.540 203 V N 0.190 120.113 119.914 0.015 0.000 3.539 203 V HA 0.129 4.249 4.120 -0.000 0.000 0.262 203 V C 0.731 176.837 176.094 0.021 0.000 1.381 203 V CA 0.526 62.833 62.300 0.013 0.000 1.060 203 V CB -0.507 31.335 31.823 0.031 0.000 0.842 203 V HN 0.759 nan 8.190 nan 0.000 0.445 204 L N 0.337 121.585 121.223 0.042 0.000 3.639 204 L HA -0.270 4.070 4.340 -0.000 0.000 0.053 204 L C 1.649 178.541 176.870 0.037 0.000 4.336 204 L CA 2.671 57.537 54.840 0.043 0.000 0.628 204 L CB -2.072 39.993 42.059 0.009 0.000 3.503 204 L HN 0.793 nan 8.230 nan 0.000 0.874 205 G N -0.267 108.550 108.800 0.028 0.000 2.175 205 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 205 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 205 G C 0.173 175.086 174.900 0.022 0.000 0.982 205 G CA 1.411 46.545 45.100 0.057 0.000 0.641 205 G HN 1.015 nan 8.290 nan 0.000 0.527 206 K N -2.707 117.672 120.400 -0.034 0.000 2.735 206 K HA 0.760 5.080 4.320 -0.000 0.000 0.295 206 K C 0.896 177.413 176.600 -0.138 0.000 1.052 206 K CA -0.019 56.221 56.287 -0.078 0.000 0.853 206 K CB 0.294 32.735 32.500 -0.099 0.000 1.535 206 K HN 0.950 nan 8.250 nan 0.000 0.383 207 A N 0.823 123.554 122.820 -0.148 0.000 1.855 207 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 207 A C 2.074 179.491 177.584 -0.278 0.000 1.195 207 A CA 1.880 53.821 52.037 -0.161 0.000 0.610 207 A CB -1.456 17.477 19.000 -0.111 0.000 0.837 207 A HN 0.888 nan 8.150 nan 0.000 0.444 208 G N -0.171 108.403 108.800 -0.375 0.000 2.517 208 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.222 208 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.222 208 G C 1.660 175.839 174.900 -1.202 0.000 1.109 208 G CA 1.677 46.403 45.100 -0.624 0.000 0.746 208 G HN 0.812 nan 8.290 nan 0.000 0.576 209 A N 1.323 123.545 122.820 -0.996 0.000 1.859 209 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 209 A C 2.844 180.131 177.584 -0.495 0.000 1.198 209 A CA 2.783 54.324 52.037 -0.827 0.000 0.629 209 A CB -1.009 17.840 19.000 -0.251 0.000 0.830 209 A HN 0.972 nan 8.150 nan 0.000 0.446 210 A N -1.757 120.907 122.820 -0.260 0.000 2.014 210 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 210 A C 2.141 179.682 177.584 -0.071 0.000 1.163 210 A CA 1.377 53.362 52.037 -0.085 0.000 0.652 210 A CB -0.384 18.582 19.000 -0.057 0.000 0.808 210 A HN 0.334 nan 8.150 nan 0.000 0.449 211 R N -0.286 120.097 120.500 -0.195 0.000 2.083 211 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 211 R C 1.425 177.773 176.300 0.079 0.000 1.137 211 R CA 1.427 57.483 56.100 -0.075 0.000 0.951 211 R CB -0.906 29.322 30.300 -0.121 0.000 0.851 211 R HN 0.926 nan 8.270 nan 0.000 0.434 212 W N -0.157 121.180 121.300 0.062 0.000 3.364 212 W HA 0.339 4.999 4.660 0.000 0.000 0.397 212 W C -0.017 176.561 176.519 0.097 0.000 1.107 212 W CA -0.877 56.517 57.345 0.081 0.000 1.892 212 W CB -0.695 28.817 29.460 0.087 0.000 1.027 212 W HN -0.120 nan 8.180 nan 0.000 0.761 213 R N 0.316 121.037 120.500 0.368 0.000 2.600 213 R HA 0.311 4.651 4.340 -0.000 0.000 0.392 213 R C 1.460 177.866 176.300 0.177 0.000 1.032 213 R CA 0.279 56.541 56.100 0.270 0.000 1.139 213 R CB 0.465 30.906 30.300 0.236 0.000 1.400 213 R HN 0.254 nan 8.270 nan 0.000 0.566 214 G N 0.772 109.671 108.800 0.164 0.000 2.162 214 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 214 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 214 G C 0.117 175.079 174.900 0.103 0.000 0.976 214 G CA 0.309 45.483 45.100 0.123 0.000 0.655 214 G HN 0.152 nan 8.290 nan 0.000 0.533 215 V N 1.478 121.448 119.914 0.093 0.000 2.334 215 V HA 0.536 4.656 4.120 -0.000 0.000 0.267 215 V C 0.888 177.024 176.094 0.071 0.000 1.040 215 V CA -1.198 61.149 62.300 0.080 0.000 0.866 215 V CB 0.756 32.609 31.823 0.050 0.000 1.019 215 V HN 0.357 nan 8.190 nan 0.000 0.468 216 R N 5.091 125.652 120.500 0.102 0.000 2.560 216 R HA 0.439 4.778 4.340 -0.000 0.000 0.270 216 R C -2.400 173.977 176.300 0.127 0.000 1.074 216 R CA -1.702 54.454 56.100 0.094 0.000 1.140 216 R CB 0.719 31.072 30.300 0.087 0.000 1.073 216 R HN 0.419 nan 8.270 nan 0.000 0.527 217 P HA 0.044 nan 4.420 nan 0.000 0.270 217 P C -0.610 176.805 177.300 0.191 0.000 1.223 217 P CA -0.048 63.101 63.100 0.082 0.000 0.785 217 P CB 0.482 32.207 31.700 0.043 0.000 0.923 218 T N 0.814 115.435 114.554 0.111 0.000 2.786 218 T HA 0.306 4.656 4.350 -0.000 0.000 0.283 218 T C -0.120 174.642 174.700 0.103 0.000 0.992 218 T CA -0.450 61.744 62.100 0.158 0.000 0.954 218 T CB 0.819 69.587 68.868 -0.168 0.000 0.934 218 T HN 0.059 nan 8.240 nan 0.000 0.440 219 V N 4.920 124.911 119.914 0.128 0.000 2.406 219 V HA 0.308 4.428 4.120 -0.000 0.000 0.272 219 V C 0.657 176.754 176.094 0.004 0.000 1.043 219 V CA -0.869 61.457 62.300 0.042 0.000 0.915 219 V CB 0.709 32.543 31.823 0.018 0.000 0.988 219 V HN 0.748 nan 8.190 nan 0.000 0.466 220 R N 3.393 123.884 120.500 -0.015 0.000 2.585 220 R HA 0.146 4.486 4.340 -0.000 0.000 0.275 220 R C 1.639 177.866 176.300 -0.121 0.000 1.018 220 R CA 0.631 56.708 56.100 -0.038 0.000 1.072 220 R CB 0.203 30.499 30.300 -0.007 0.000 0.953 220 R HN 0.905 nan 8.270 nan 0.000 0.419 221 G N 0.815 109.458 108.800 -0.262 0.000 2.450 221 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 221 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 221 G C 1.251 176.059 174.900 -0.153 0.000 1.130 221 G CA 1.226 45.940 45.100 -0.643 0.000 0.760 221 G HN 0.606 nan 8.290 nan 0.000 0.557 222 T N 0.233 114.820 114.554 0.055 0.000 3.055 222 T HA 0.325 4.675 4.350 -0.000 0.000 0.265 222 T C 2.108 176.838 174.700 0.051 0.000 1.111 222 T CA 1.238 63.414 62.100 0.127 0.000 1.118 222 T CB -0.213 68.783 68.868 0.213 0.000 0.909 222 T HN 0.283 nan 8.240 nan 0.000 0.501 223 A N 0.501 123.326 122.820 0.007 0.000 2.423 223 A HA 0.498 4.818 4.320 -0.000 0.000 0.246 223 A C 0.839 178.415 177.584 -0.013 0.000 1.278 223 A CA -0.287 51.750 52.037 -0.000 0.000 0.903 223 A CB -0.161 18.837 19.000 -0.004 0.000 0.997 223 A HN 0.459 nan 8.150 nan 0.000 0.510 224 M N -0.609 118.977 119.600 -0.025 0.000 2.705 224 M HA 0.327 4.807 4.480 -0.000 0.000 0.272 224 M C -0.691 175.610 176.300 0.000 0.000 1.172 224 M CA -0.602 54.686 55.300 -0.020 0.000 0.901 224 M CB 0.400 32.979 32.600 -0.036 0.000 1.516 224 M HN 0.187 nan 8.290 nan 0.000 0.530 225 N N -0.109 118.592 118.700 0.001 0.000 2.430 225 N HA 0.329 5.069 4.740 -0.000 0.000 0.298 225 N C -2.233 173.281 175.510 0.007 0.000 1.130 225 N CA -1.305 51.748 53.050 0.004 0.000 0.894 225 N CB 0.633 39.118 38.487 -0.003 0.000 1.209 225 N HN 0.232 nan 8.380 nan 0.000 0.503 226 P HA -0.276 nan 4.420 nan 0.000 0.220 226 P C 1.346 178.636 177.300 -0.016 0.000 1.155 226 P CA 1.161 64.260 63.100 -0.002 0.000 0.880 226 P CB 0.131 31.827 31.700 -0.008 0.000 0.790 227 V N -2.745 117.158 119.914 -0.019 0.000 3.217 227 V HA -0.072 4.048 4.120 -0.000 0.000 0.264 227 V C 1.372 177.440 176.094 -0.044 0.000 1.135 227 V CA 1.912 64.194 62.300 -0.030 0.000 1.142 227 V CB -0.815 30.994 31.823 -0.023 0.000 0.754 227 V HN -0.016 nan 8.190 nan 0.000 0.484 228 D N -1.034 119.344 120.400 -0.036 0.000 2.394 228 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 228 D C 0.407 176.670 176.300 -0.062 0.000 0.990 228 D CA 0.656 54.627 54.000 -0.048 0.000 0.902 228 D CB 0.348 41.132 40.800 -0.026 0.000 1.038 228 D HN 0.641 nan 8.370 nan 0.000 0.499 229 H N -0.644 118.329 119.070 -0.162 0.000 2.974 229 H HA 0.178 4.733 4.556 -0.000 0.000 0.366 229 H C -2.281 172.935 175.328 -0.188 0.000 1.155 229 H CA -1.393 54.519 56.048 -0.228 0.000 1.186 229 H CB 2.616 32.243 29.762 -0.226 0.000 1.799 229 H HN -0.338 nan 8.280 nan 0.000 0.541 230 P HA -0.136 nan 4.420 nan 0.000 0.219 230 P C -0.181 177.154 177.300 0.058 0.000 1.145 230 P CA 1.522 64.484 63.100 -0.231 0.000 0.813 230 P CB 0.081 31.541 31.700 -0.401 0.000 0.771 231 H N -2.304 116.938 119.070 0.286 0.000 2.645 231 H HA 0.555 5.111 4.556 -0.000 0.000 0.308 231 H C 0.506 175.848 175.328 0.024 0.000 1.495 231 H CA -0.922 55.145 56.048 0.032 0.000 1.518 231 H CB 0.383 30.146 29.762 0.002 0.000 1.752 231 H HN -0.035 nan 8.280 nan 0.000 0.797 232 G N -1.002 107.864 108.800 0.110 0.000 3.209 232 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 232 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 232 G C -0.088 174.827 174.900 0.025 0.000 1.065 232 G CA -0.310 44.824 45.100 0.056 0.000 0.812 232 G HN 1.219 nan 8.290 nan 0.000 0.573 233 G N 0.054 108.866 108.800 0.020 0.000 2.343 233 G HA2 0.616 4.576 3.960 -0.000 0.000 0.562 233 G HA3 0.616 4.576 3.960 -0.000 0.000 0.562 233 G C 1.152 176.061 174.900 0.014 0.000 1.269 233 G CA 1.243 46.350 45.100 0.011 0.000 1.011 233 G HN 2.977 nan 8.290 nan 0.000 0.498 234 G N -1.130 107.676 108.800 0.009 0.000 2.148 234 G HA2 0.301 4.261 3.960 -0.000 0.000 0.157 234 G HA3 0.301 4.261 3.960 -0.000 0.000 0.157 234 G C 0.675 175.583 174.900 0.012 0.000 1.012 234 G CA 1.416 46.523 45.100 0.012 0.000 0.677 234 G HN 2.386 nan 8.290 nan 0.000 0.506 235 E N -2.174 118.032 120.200 0.009 0.000 5.052 235 E HA -0.154 4.196 4.350 -0.000 0.000 0.167 235 E C 1.093 177.698 176.600 0.009 0.000 1.146 235 E CA 3.297 59.702 56.400 0.008 0.000 2.262 235 E CB -1.456 28.248 29.700 0.007 0.000 1.785 235 E HN 2.250 nan 8.360 nan 0.000 0.455 236 G N -1.675 107.132 108.800 0.013 0.000 1.985 236 G HA2 0.510 4.470 3.960 -0.000 0.000 0.303 236 G HA3 0.510 4.470 3.960 -0.000 0.000 0.303 236 G C -0.146 174.765 174.900 0.018 0.000 1.730 236 G CA 0.033 45.140 45.100 0.013 0.000 1.057 236 G HN 0.227 nan 8.290 nan 0.000 0.515 237 R N 0.698 121.212 120.500 0.024 0.000 3.937 237 R HA -0.256 4.084 4.340 -0.000 0.000 0.216 237 R C 1.022 177.358 176.300 0.061 0.000 0.440 237 R CA 1.477 57.598 56.100 0.034 0.000 0.927 237 R CB -1.814 28.497 30.300 0.019 0.000 0.935 237 R HN 1.360 nan 8.270 nan 0.000 0.584 238 N N -1.581 117.155 118.700 0.061 0.000 6.832 238 N HA -0.181 4.559 4.740 -0.000 0.000 0.417 238 N C 0.278 175.906 175.510 0.196 0.000 0.938 238 N CA 1.666 54.768 53.050 0.086 0.000 1.317 238 N CB -0.992 37.528 38.487 0.055 0.000 0.820 238 N HN 0.577 nan 8.380 nan 0.000 0.305 239 F N -2.191 117.731 119.950 -0.046 0.000 1.874 239 F HA 0.292 4.819 4.527 -0.000 0.000 0.240 239 F C 1.272 177.034 175.800 -0.063 0.000 1.285 239 F CA 1.237 59.191 58.000 -0.078 0.000 1.174 239 F CB -0.624 38.306 39.000 -0.117 0.000 2.121 239 F HN 0.972 nan 8.300 nan 0.000 0.102 240 G N 3.264 112.124 108.800 0.100 0.000 2.212 240 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.267 240 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.267 240 G C 0.138 174.968 174.900 -0.117 0.000 1.002 240 G CA 0.920 46.018 45.100 -0.004 0.000 0.729 240 G HN 0.333 nan 8.290 nan 0.000 0.517 241 K N -0.334 119.834 120.400 -0.388 0.000 2.399 241 K HA 0.464 4.784 4.320 -0.000 0.000 0.247 241 K C 0.043 176.545 176.600 -0.162 0.000 1.036 241 K CA -0.595 55.479 56.287 -0.355 0.000 0.977 241 K CB 0.434 32.471 32.500 -0.773 0.000 1.272 241 K HN 0.366 nan 8.250 nan 0.000 0.501 242 H N 1.400 120.449 119.070 -0.033 0.000 2.645 242 H HA 0.233 4.789 4.556 -0.000 0.000 0.257 242 H C -2.136 173.286 175.328 0.156 0.000 1.269 242 H CA -1.765 54.327 56.048 0.072 0.000 1.409 242 H CB 0.680 30.473 29.762 0.052 0.000 1.434 242 H HN 0.154 nan 8.280 nan 0.000 0.505 243 P HA -0.144 nan 4.420 nan 0.000 0.259 243 P C -0.070 177.457 177.300 0.378 0.000 1.155 243 P CA 0.529 63.897 63.100 0.447 0.000 0.759 243 P CB 0.562 32.461 31.700 0.333 0.000 0.753 244 V N 0.097 120.260 119.914 0.415 0.000 3.103 244 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 244 V C -0.034 176.125 176.094 0.109 0.000 1.322 244 V CA -0.822 61.588 62.300 0.183 0.000 1.063 244 V CB 1.564 33.436 31.823 0.081 0.000 1.090 244 V HN 0.511 nan 8.190 nan 0.000 0.462 245 T N -2.131 112.486 114.554 0.106 0.000 2.918 245 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 245 T C -1.788 172.815 174.700 -0.162 0.000 1.001 245 T CA -1.667 60.540 62.100 0.178 0.000 1.041 245 T CB 1.194 70.342 68.868 0.466 0.000 1.028 245 T HN 0.652 nan 8.240 nan 0.000 0.511 246 P HA -0.051 nan 4.420 nan 0.000 0.227 246 P C 0.204 176.902 177.300 -1.003 0.000 1.145 246 P CA 1.070 63.449 63.100 -1.200 0.000 0.769 246 P CB 0.002 30.939 31.700 -1.271 0.000 0.769 247 W N -0.632 120.551 121.300 -0.195 0.000 2.817 247 W HA 0.403 5.063 4.660 -0.000 0.000 0.433 247 W C 0.928 177.374 176.519 -0.121 0.000 0.838 247 W CA -0.211 57.057 57.345 -0.129 0.000 2.356 247 W CB -0.477 28.939 29.460 -0.074 0.000 1.216 247 W HN 0.106 nan 8.180 nan 0.000 0.793 248 G N 1.162 109.943 108.800 -0.032 0.000 2.230 248 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.270 248 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.270 248 G C 0.275 175.205 174.900 0.050 0.000 0.987 248 G CA 0.523 45.608 45.100 -0.024 0.000 0.664 248 G HN 0.121 nan 8.290 nan 0.000 0.539 249 V N 3.295 123.279 119.914 0.117 0.000 2.529 249 V HA 0.224 4.344 4.120 -0.000 0.000 0.292 249 V C 1.071 177.224 176.094 0.099 0.000 1.028 249 V CA -0.179 62.182 62.300 0.101 0.000 1.074 249 V CB 1.083 32.971 31.823 0.108 0.000 0.958 249 V HN 0.596 nan 8.190 nan 0.000 0.481 250 Q N 4.150 123.998 119.800 0.080 0.000 2.421 250 Q HA 0.297 4.637 4.340 -0.000 0.000 0.255 250 Q C 0.083 176.146 176.000 0.104 0.000 1.013 250 Q CA -0.115 55.745 55.803 0.095 0.000 0.895 250 Q CB 0.320 29.105 28.738 0.078 0.000 1.271 250 Q HN 0.731 nan 8.270 nan 0.000 0.460 251 T N -0.433 114.197 114.554 0.126 0.000 2.619 251 T HA 0.352 4.702 4.350 -0.000 0.000 0.244 251 T C -0.350 174.411 174.700 0.103 0.000 0.893 251 T CA -0.925 61.247 62.100 0.120 0.000 1.093 251 T CB 0.146 69.107 68.868 0.155 0.000 1.567 251 T HN 0.555 nan 8.240 nan 0.000 0.549 252 K N 1.086 121.544 120.400 0.096 0.000 3.451 252 K HA -0.034 4.286 4.320 -0.000 0.000 0.273 252 K C 0.195 176.830 176.600 0.059 0.000 0.944 252 K CA 0.963 57.295 56.287 0.075 0.000 0.734 252 K CB -1.801 30.748 32.500 0.081 0.000 1.437 252 K HN 1.540 nan 8.250 nan 0.000 0.454 253 G N 0.552 109.383 108.800 0.051 0.000 2.858 253 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.266 253 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.266 253 G C 0.056 174.980 174.900 0.039 0.000 1.023 253 G CA 0.030 45.154 45.100 0.039 0.000 1.172 253 G HN 0.274 nan 8.290 nan 0.000 0.523 254 K N 0.581 121.002 120.400 0.036 0.000 2.517 254 K HA 0.172 4.492 4.320 -0.000 0.000 0.210 254 K C 1.766 178.379 176.600 0.020 0.000 1.166 254 K CA 0.414 56.719 56.287 0.031 0.000 1.030 254 K CB 0.101 32.623 32.500 0.037 0.000 0.974 254 K HN 0.626 nan 8.250 nan 0.000 0.585 255 K N -0.842 119.569 120.400 0.019 0.000 8.623 255 K HA -0.348 3.972 4.320 -0.000 0.000 0.494 255 K C 0.857 177.461 176.600 0.007 0.000 0.366 255 K CA 2.772 59.066 56.287 0.012 0.000 1.954 255 K CB -1.836 30.670 32.500 0.009 0.000 0.699 255 K HN 0.407 nan 8.250 nan 0.000 0.968 256 T N -1.346 113.211 114.554 0.005 0.000 12.001 256 T HA -0.357 3.992 4.350 -0.000 0.000 0.418 256 T C 0.355 175.051 174.700 -0.006 0.000 1.451 256 T CA 1.997 64.096 62.100 -0.003 0.000 2.406 256 T CB -1.397 67.468 68.868 -0.006 0.000 2.860 256 T HN 0.477 nan 8.240 nan 0.000 0.883 257 R N 2.989 123.487 120.500 -0.004 0.000 2.870 257 R HA 0.172 4.512 4.340 -0.000 0.000 0.283 257 R C -0.378 175.918 176.300 -0.006 0.000 0.805 257 R CA 1.466 57.563 56.100 -0.004 0.000 1.110 257 R CB -0.858 29.442 30.300 -0.001 0.000 0.900 257 R HN 0.709 nan 8.270 nan 0.000 0.406 258 S N 3.824 119.520 115.700 -0.007 0.000 2.571 258 S HA 0.301 4.770 4.470 -0.000 0.000 0.238 258 S C -0.309 174.286 174.600 -0.007 0.000 1.153 258 S CA -0.761 57.434 58.200 -0.008 0.000 1.141 258 S CB 0.522 63.716 63.200 -0.011 0.000 1.133 258 S HN 0.711 nan 8.310 nan 0.000 0.464 259 N N 2.839 121.536 118.700 -0.005 0.000 3.170 259 N HA 0.350 5.090 4.740 -0.000 0.000 0.235 259 N C 0.648 176.153 175.510 -0.008 0.000 1.037 259 N CA 0.828 53.877 53.050 -0.002 0.000 1.160 259 N CB -0.018 38.474 38.487 0.008 0.000 1.606 259 N HN 0.676 nan 8.380 nan 0.000 0.580 260 K N -0.557 119.833 120.400 -0.016 0.000 6.796 260 K HA -0.292 4.027 4.320 -0.000 0.000 0.469 260 K C 1.358 177.938 176.600 -0.032 0.000 0.368 260 K CA 1.731 58.001 56.287 -0.028 0.000 1.945 260 K CB -1.045 31.441 32.500 -0.024 0.000 0.693 260 K HN 0.137 nan 8.250 nan 0.000 0.773 261 R N 1.567 122.060 120.500 -0.012 0.000 2.249 261 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 261 R C 1.544 177.854 176.300 0.017 0.000 1.121 261 R CA 2.105 58.205 56.100 0.000 0.000 0.997 261 R CB -0.058 30.252 30.300 0.017 0.000 0.867 261 R HN 0.597 nan 8.270 nan 0.000 0.465 262 T N -4.217 110.350 114.554 0.022 0.000 3.209 262 T HA 0.121 4.471 4.350 -0.000 0.000 0.295 262 T C 0.473 175.174 174.700 0.001 0.000 0.977 262 T CA -0.375 61.773 62.100 0.080 0.000 0.922 262 T CB 0.426 69.391 68.868 0.161 0.000 1.152 262 T HN -0.075 nan 8.240 nan 0.000 0.527 263 D N 2.412 122.777 120.400 -0.058 0.000 2.116 263 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 263 D C 1.902 178.119 176.300 -0.138 0.000 0.998 263 D CA 1.280 55.236 54.000 -0.074 0.000 0.836 263 D CB -0.062 40.696 40.800 -0.070 0.000 0.951 263 D HN 0.508 nan 8.370 nan 0.000 0.449 264 K N -0.046 120.184 120.400 -0.284 0.000 2.001 264 K HA -0.215 4.105 4.320 -0.000 0.000 0.223 264 K C 2.148 178.540 176.600 -0.346 0.000 1.055 264 K CA 1.615 57.651 56.287 -0.419 0.000 0.965 264 K CB -0.583 31.473 32.500 -0.740 0.000 0.730 264 K HN 0.177 nan 8.250 nan 0.000 0.449 265 F N 0.726 120.604 119.950 -0.120 0.000 2.346 265 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 265 F C 0.948 176.698 175.800 -0.083 0.000 1.070 265 F CA -0.288 57.630 58.000 -0.136 0.000 1.407 265 F CB -0.199 38.726 39.000 -0.125 0.000 1.072 265 F HN 0.029 nan 8.300 nan 0.000 0.543 266 I N -0.134 120.478 120.570 0.070 0.000 2.396 266 I HA -0.010 4.160 4.170 -0.000 0.000 0.289 266 I C 0.871 176.993 176.117 0.008 0.000 1.056 266 I CA 0.010 61.334 61.300 0.041 0.000 1.365 266 I CB 1.168 39.182 38.000 0.023 0.000 1.407 266 I HN -0.186 nan 8.210 nan 0.000 0.509 267 V N 6.364 126.288 119.914 0.017 0.000 3.085 267 V HA 0.276 4.395 4.120 -0.000 0.000 0.245 267 V C 0.743 176.840 176.094 0.006 0.000 1.114 267 V CA 0.523 62.827 62.300 0.007 0.000 1.108 267 V CB -0.037 31.796 31.823 0.017 0.000 0.798 267 V HN 0.723 nan 8.190 nan 0.000 0.471 268 R N 0.570 121.077 120.500 0.011 0.000 2.572 268 R HA 0.279 4.619 4.340 -0.000 0.000 0.273 268 R C -0.991 175.316 176.300 0.011 0.000 1.168 268 R CA -0.571 55.535 56.100 0.010 0.000 1.021 268 R CB 1.385 31.693 30.300 0.012 0.000 1.249 268 R HN 0.062 nan 8.270 nan 0.000 0.423 269 R N 2.074 122.579 120.500 0.008 0.000 2.738 269 R HA 0.214 4.554 4.340 -0.000 0.000 0.275 269 R C 0.222 176.528 176.300 0.009 0.000 1.121 269 R CA -0.245 55.860 56.100 0.008 0.000 1.207 269 R CB 0.304 30.607 30.300 0.006 0.000 1.141 269 R HN 0.715 nan 8.270 nan 0.000 0.571 270 R N -0.532 119.973 120.500 0.008 0.000 2.615 270 R HA 0.457 4.797 4.340 -0.000 0.000 0.270 270 R C -0.350 175.954 176.300 0.007 0.000 1.081 270 R CA -0.464 55.640 56.100 0.007 0.000 1.154 270 R CB 0.594 30.896 30.300 0.004 0.000 1.063 270 R HN 0.356 nan 8.270 nan 0.000 0.519 271 S N 0.000 115.704 115.700 0.007 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.204 58.200 0.007 0.000 1.107 271 S CB 0.000 63.205 63.200 0.008 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517