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 2ikf_1_B DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSK DLHTRHVDAT YRLVLDCVAA VDXXMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTXXXXXXX XXXXXXVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVXXXXX PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.304 177.300 0.006 0.000 1.155 3 P CA 0.000 63.104 63.100 0.006 0.000 0.800 3 P CB 0.000 31.704 31.700 0.008 0.000 0.726 4 S N 1.808 117.509 115.700 0.003 0.000 2.558 4 S HA 0.122 4.592 4.470 -0.001 0.000 0.291 4 S C -1.190 173.410 174.600 -0.001 0.000 1.306 4 S CA -0.156 58.046 58.200 0.003 0.000 1.056 4 S CB 0.692 63.892 63.200 -0.000 0.000 0.836 4 S HN 0.048 nan 8.310 nan 0.000 0.504 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 1.703 178.997 177.300 -0.010 0.000 1.157 5 P CA 2.314 65.415 63.100 0.002 0.000 0.880 5 P CB -0.253 31.453 31.700 0.009 0.000 0.791 6 A N -0.943 121.871 122.820 -0.011 0.000 1.940 6 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 6 A C 2.356 179.926 177.584 -0.023 0.000 1.176 6 A CA 1.917 53.943 52.037 -0.018 0.000 0.631 6 A CB -1.710 17.281 19.000 -0.014 0.000 0.814 6 A HN 0.050 nan 8.150 nan 0.000 0.446 7 V N -0.508 119.395 119.914 -0.019 0.000 2.307 7 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 7 V C 2.590 178.667 176.094 -0.028 0.000 1.045 7 V CA 1.912 64.199 62.300 -0.021 0.000 1.024 7 V CB -0.673 31.141 31.823 -0.015 0.000 0.651 7 V HN 0.383 nan 8.190 nan 0.000 0.449 8 V N 0.910 120.809 119.914 -0.026 0.000 2.255 8 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 8 V C 2.681 178.750 176.094 -0.042 0.000 1.051 8 V CA 2.313 64.593 62.300 -0.033 0.000 1.018 8 V CB -1.551 30.254 31.823 -0.029 0.000 0.641 8 V HN 0.607 nan 8.190 nan 0.000 0.445 9 G N -0.462 108.312 108.800 -0.043 0.000 2.476 9 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 9 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 9 G C 1.748 176.605 174.900 -0.073 0.000 1.164 9 G CA 0.996 46.060 45.100 -0.061 0.000 0.768 9 G HN 0.412 nan 8.290 nan 0.000 0.560 10 R N -0.008 120.456 120.500 -0.059 0.000 2.070 10 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 10 R C 2.968 179.232 176.300 -0.061 0.000 1.138 10 R CA 1.485 57.550 56.100 -0.059 0.000 0.936 10 R CB -0.841 29.432 30.300 -0.044 0.000 0.839 10 R HN 0.399 nan 8.270 nan 0.000 0.429 11 S N 0.771 116.438 115.700 -0.054 0.000 2.380 11 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 11 S C 1.958 176.511 174.600 -0.079 0.000 1.043 11 S CA 1.294 59.457 58.200 -0.062 0.000 1.038 11 S CB -0.175 62.993 63.200 -0.054 0.000 0.872 11 S HN 0.223 nan 8.310 nan 0.000 0.456 12 L N 0.434 121.622 121.223 -0.059 0.000 2.044 12 L HA -0.026 4.313 4.340 -0.001 0.000 0.205 12 L C 2.504 179.406 176.870 0.053 0.000 1.075 12 L CA 0.913 55.746 54.840 -0.011 0.000 0.747 12 L CB -0.576 41.513 42.059 0.050 0.000 0.903 12 L HN 0.204 nan 8.230 nan 0.000 0.435 13 V N 0.391 120.271 119.914 -0.057 0.000 2.282 13 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 13 V C 2.280 178.348 176.094 -0.044 0.000 1.057 13 V CA 1.986 64.209 62.300 -0.128 0.000 1.032 13 V CB -0.721 30.997 31.823 -0.175 0.000 0.645 13 V HN 0.503 nan 8.190 nan 0.000 0.447 14 N N 0.744 119.409 118.700 -0.058 0.000 2.104 14 N HA -0.161 4.579 4.740 -0.001 0.000 0.190 14 N C 2.179 177.644 175.510 -0.074 0.000 1.024 14 N CA 1.968 54.987 53.050 -0.052 0.000 0.853 14 N CB -0.569 37.885 38.487 -0.056 0.000 1.008 14 N HN 0.673 nan 8.380 nan 0.000 0.424 15 S N 0.267 115.875 115.700 -0.154 0.000 2.402 15 S HA -0.110 4.359 4.470 -0.001 0.000 0.233 15 S C 1.659 176.042 174.600 -0.362 0.000 1.030 15 S CA 0.940 58.954 58.200 -0.309 0.000 1.003 15 S CB -0.793 62.112 63.200 -0.492 0.000 0.813 15 S HN 0.296 nan 8.310 nan 0.000 0.477 16 F N 1.707 121.625 119.950 -0.053 0.000 2.797 16 F HA 0.360 4.887 4.527 -0.001 0.000 0.302 16 F C 2.165 178.040 175.800 0.125 0.000 1.130 16 F CA -0.300 57.732 58.000 0.052 0.000 1.387 16 F CB 0.053 39.051 39.000 -0.003 0.000 1.107 16 F HN -0.007 nan 8.300 nan 0.000 0.577 17 K N 0.463 120.955 120.400 0.153 0.000 2.020 17 K HA -0.266 4.054 4.320 -0.001 0.000 0.212 17 K C 2.083 178.762 176.600 0.131 0.000 1.050 17 K CA 1.496 57.851 56.287 0.114 0.000 0.929 17 K CB -0.669 31.857 32.500 0.042 0.000 0.714 17 K HN 0.259 nan 8.250 nan 0.000 0.443 18 Q N 0.408 120.274 119.800 0.110 0.000 2.045 18 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 18 Q C 2.016 178.102 176.000 0.143 0.000 0.991 18 Q CA 1.775 57.634 55.803 0.094 0.000 0.851 18 Q CB -0.603 28.174 28.738 0.065 0.000 0.911 18 Q HN 0.305 nan 8.270 nan 0.000 0.418 19 F N -0.441 119.570 119.950 0.102 0.000 2.095 19 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 19 F C 1.800 177.680 175.800 0.133 0.000 1.104 19 F CA 1.796 59.879 58.000 0.138 0.000 1.232 19 F CB -0.349 38.827 39.000 0.293 0.000 0.987 19 F HN 0.005 nan 8.300 nan 0.000 0.475 20 V N -0.475 119.578 119.914 0.231 0.000 2.407 20 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 20 V C 2.453 178.527 176.094 -0.033 0.000 1.055 20 V CA 1.936 64.289 62.300 0.088 0.000 1.049 20 V CB -1.121 30.852 31.823 0.249 0.000 0.662 20 V HN 0.377 nan 8.190 nan 0.000 0.455 21 S N -0.951 114.750 115.700 0.001 0.000 2.419 21 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 21 S C 1.139 175.698 174.600 -0.069 0.000 1.019 21 S CA 1.066 59.255 58.200 -0.019 0.000 0.982 21 S CB -0.210 62.989 63.200 -0.001 0.000 0.789 21 S HN 0.455 nan 8.310 nan 0.000 0.490 22 K N 1.926 122.244 120.400 -0.136 0.000 2.120 22 K HA 0.198 4.518 4.320 -0.001 0.000 0.245 22 K C -0.294 176.189 176.600 -0.196 0.000 1.024 22 K CA -0.455 55.727 56.287 -0.174 0.000 0.906 22 K CB 0.117 32.481 32.500 -0.228 0.000 1.051 22 K HN 0.110 nan 8.250 nan 0.000 0.491 23 D N 1.218 121.516 120.400 -0.171 0.000 2.411 23 D HA 0.077 4.716 4.640 -0.001 0.000 0.225 23 D C 0.149 176.343 176.300 -0.176 0.000 1.156 23 D CA -0.316 53.601 54.000 -0.138 0.000 0.874 23 D CB 0.233 40.980 40.800 -0.088 0.000 1.034 23 D HN 0.070 nan 8.370 nan 0.000 0.502 24 L N 3.317 124.421 121.223 -0.199 0.000 2.645 24 L HA 0.083 4.422 4.340 -0.001 0.000 0.235 24 L C 0.879 177.669 176.870 -0.134 0.000 1.150 24 L CA 0.282 55.011 54.840 -0.186 0.000 0.911 24 L CB -2.000 39.935 42.059 -0.207 0.000 1.077 24 L HN 0.653 nan 8.230 nan 0.000 0.438 25 H N 0.608 119.488 119.070 -0.316 0.000 2.790 25 H HA 0.014 4.569 4.556 -0.001 0.000 0.358 25 H C 0.884 176.157 175.328 -0.092 0.000 1.103 25 H CA 1.001 56.738 56.048 -0.519 0.000 1.426 25 H CB 1.207 30.715 29.762 -0.423 0.000 1.424 25 H HN 0.180 nan 8.280 nan 0.000 0.599 26 T N 1.296 115.876 114.554 0.045 0.000 3.144 26 T HA 0.122 4.472 4.350 -0.001 0.000 0.249 26 T C 1.730 176.584 174.700 0.257 0.000 1.089 26 T CA -0.251 61.958 62.100 0.182 0.000 0.989 26 T CB 0.161 69.089 68.868 0.099 0.000 0.992 26 T HN 0.516 nan 8.240 nan 0.000 0.540 27 R N 0.596 121.353 120.500 0.428 0.000 2.103 27 R HA -0.158 4.182 4.340 -0.001 0.000 0.242 27 R C 2.095 178.449 176.300 0.090 0.000 1.142 27 R CA 2.061 58.271 56.100 0.185 0.000 0.960 27 R CB -0.516 29.782 30.300 -0.005 0.000 0.858 27 R HN 0.530 nan 8.270 nan 0.000 0.439 28 H N -0.360 118.741 119.070 0.053 0.000 2.353 28 H HA -0.078 4.478 4.556 -0.001 0.000 0.300 28 H C 2.107 177.419 175.328 -0.027 0.000 1.090 28 H CA 1.453 57.514 56.048 0.021 0.000 1.327 28 H CB -0.310 29.478 29.762 0.044 0.000 1.383 28 H HN -0.059 nan 8.280 nan 0.000 0.508 29 V N 0.939 120.866 119.914 0.022 0.000 2.343 29 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 29 V C 1.686 177.838 176.094 0.097 0.000 1.051 29 V CA 2.057 64.312 62.300 -0.075 0.000 1.036 29 V CB -0.293 31.407 31.823 -0.206 0.000 0.654 29 V HN 0.490 nan 8.190 nan 0.000 0.451 30 D N 0.573 121.034 120.400 0.102 0.000 2.117 30 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 30 D C 2.249 178.644 176.300 0.158 0.000 0.982 30 D CA 1.593 55.685 54.000 0.153 0.000 0.828 30 D CB -0.444 40.426 40.800 0.115 0.000 0.967 30 D HN 0.440 nan 8.370 nan 0.000 0.464 31 A N 0.663 123.528 122.820 0.076 0.000 1.908 31 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 31 A C 2.382 179.995 177.584 0.048 0.000 1.181 31 A CA 2.295 54.355 52.037 0.037 0.000 0.627 31 A CB -1.023 17.961 19.000 -0.027 0.000 0.818 31 A HN 0.237 nan 8.150 nan 0.000 0.445 32 T N -1.543 113.050 114.554 0.066 0.000 2.746 32 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 32 T C 1.781 176.417 174.700 -0.107 0.000 1.039 32 T CA 1.589 63.696 62.100 0.011 0.000 1.142 32 T CB -0.459 68.436 68.868 0.045 0.000 0.866 32 T HN 0.566 nan 8.240 nan 0.000 0.444 33 Y N 2.267 122.525 120.300 -0.070 0.000 2.114 33 Y HA -0.221 4.328 4.550 -0.001 0.000 0.282 33 Y C 2.467 178.225 175.900 -0.237 0.000 1.165 33 Y CA 1.425 59.400 58.100 -0.209 0.000 1.148 33 Y CB -0.308 38.203 38.460 0.085 0.000 0.972 33 Y HN -0.008 nan 8.280 nan 0.000 0.504 34 R N -0.682 119.672 120.500 -0.243 0.000 2.073 34 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 34 R C 2.100 178.246 176.300 -0.256 0.000 1.134 34 R CA 1.561 57.487 56.100 -0.291 0.000 0.952 34 R CB -0.677 29.569 30.300 -0.090 0.000 0.850 34 R HN 0.278 nan 8.270 nan 0.000 0.433 35 L N -0.135 120.996 121.223 -0.154 0.000 2.042 35 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 35 L C 2.106 178.882 176.870 -0.157 0.000 1.076 35 L CA 1.567 56.362 54.840 -0.076 0.000 0.749 35 L CB -0.652 41.417 42.059 0.016 0.000 0.893 35 L HN 0.028 nan 8.230 nan 0.000 0.432 36 V N -1.160 118.551 119.914 -0.338 0.000 2.809 36 V HA -0.170 3.950 4.120 -0.001 0.000 0.256 36 V C 2.279 178.129 176.094 -0.406 0.000 1.080 36 V CA 0.748 62.799 62.300 -0.414 0.000 1.102 36 V CB -0.374 30.917 31.823 -0.888 0.000 0.705 36 V HN 0.311 nan 8.190 nan 0.000 0.475 37 L N 0.476 121.394 121.223 -0.508 0.000 2.109 37 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 37 L C 1.842 178.557 176.870 -0.259 0.000 1.086 37 L CA 1.951 56.504 54.840 -0.479 0.000 0.760 37 L CB -0.552 41.101 42.059 -0.675 0.000 0.910 37 L HN 0.281 nan 8.230 nan 0.000 0.437 38 D N -1.488 118.797 120.400 -0.191 0.000 2.123 38 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 38 D C 2.304 178.558 176.300 -0.077 0.000 0.976 38 D CA 1.506 55.441 54.000 -0.109 0.000 0.831 38 D CB -0.345 40.414 40.800 -0.069 0.000 0.974 38 D HN 0.373 nan 8.370 nan 0.000 0.469 39 C N -0.041 119.223 119.300 -0.060 0.000 2.413 39 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 39 C C 2.770 177.735 174.990 -0.042 0.000 1.265 39 C CA 0.227 59.229 59.018 -0.027 0.000 1.752 39 C CB -0.755 26.992 27.740 0.012 0.000 1.998 39 C HN 0.190 nan 8.230 nan 0.000 0.489 40 V N 1.191 121.060 119.914 -0.076 0.000 2.591 40 V HA -0.108 4.012 4.120 -0.001 0.000 0.249 40 V C 2.691 178.752 176.094 -0.054 0.000 1.053 40 V CA 1.824 64.085 62.300 -0.065 0.000 1.068 40 V CB -1.101 30.666 31.823 -0.093 0.000 0.689 40 V HN 0.568 nan 8.190 nan 0.000 0.462 41 A N 0.344 123.122 122.820 -0.070 0.000 1.978 41 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 41 A C 2.140 179.702 177.584 -0.036 0.000 1.170 41 A CA 1.736 53.741 52.037 -0.054 0.000 0.636 41 A CB -0.558 18.404 19.000 -0.064 0.000 0.810 41 A HN 0.603 nan 8.150 nan 0.000 0.448 42 A N -0.490 122.308 122.820 -0.036 0.000 2.265 42 A HA 0.389 4.709 4.320 -0.001 0.000 0.213 42 A C 0.751 178.327 177.584 -0.013 0.000 1.255 42 A CA 0.997 53.019 52.037 -0.025 0.000 0.862 42 A CB -0.988 17.995 19.000 -0.027 0.000 0.852 42 A HN 1.343 nan 8.150 nan 0.000 0.484 43 V N -4.363 115.545 119.914 -0.009 0.000 3.829 43 V HA 0.458 4.577 4.120 -0.001 0.000 0.409 43 V C -0.906 175.195 176.094 0.012 0.000 1.319 43 V CA -0.352 61.951 62.300 0.005 0.000 1.906 43 V CB -1.250 30.579 31.823 0.009 0.000 0.812 43 V HN 0.314 nan 8.190 nan 0.000 0.520 48 R N 2.045 122.583 120.500 0.063 0.000 2.599 48 R HA 0.825 5.165 4.340 -0.001 0.000 0.295 48 R C -1.898 174.443 176.300 0.068 0.000 0.963 48 R CA -0.702 55.419 56.100 0.034 0.000 0.883 48 R CB 2.169 32.501 30.300 0.054 0.000 1.171 48 R HN 0.698 nan 8.270 nan 0.000 0.450 49 L N 3.438 124.666 121.223 0.009 0.000 2.331 49 L HA 0.539 4.878 4.340 -0.001 0.000 0.275 49 L C -1.767 175.208 176.870 0.174 0.000 1.022 49 L CA -0.258 54.655 54.840 0.121 0.000 0.812 49 L CB 1.319 43.385 42.059 0.012 0.000 1.257 49 L HN 0.610 nan 8.230 nan 0.000 0.435 50 Y N 1.160 121.654 120.300 0.323 0.000 2.492 50 Y HA 0.528 5.078 4.550 -0.001 0.000 0.346 50 Y C -0.133 175.996 175.900 0.380 0.000 0.997 50 Y CA -0.746 57.526 58.100 0.286 0.000 1.025 50 Y CB 2.439 41.001 38.460 0.170 0.000 1.263 50 Y HN 0.557 nan 8.280 nan 0.000 0.454 51 T N 4.557 119.333 114.554 0.369 0.000 2.875 51 T HA 0.618 4.968 4.350 -0.001 0.000 0.284 51 T C -0.839 173.934 174.700 0.121 0.000 0.995 51 T CA -0.457 61.668 62.100 0.042 0.000 1.060 51 T CB 0.353 69.090 68.868 -0.219 0.000 0.967 51 T HN 0.474 nan 8.240 nan 0.000 0.476 52 F N -0.829 119.064 119.950 -0.095 0.000 2.754 52 F HA 0.869 5.396 4.527 -0.001 0.000 0.320 52 F C 0.233 175.983 175.800 -0.082 0.000 1.156 52 F CA -0.425 57.536 58.000 -0.065 0.000 0.950 52 F CB 0.797 39.769 39.000 -0.047 0.000 1.388 52 F HN 1.038 nan 8.300 nan 0.000 0.485 53 G N 0.628 109.447 108.800 0.032 0.000 2.660 53 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.247 53 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.247 53 G C 0.441 175.323 174.900 -0.030 0.000 1.328 53 G CA 0.213 45.264 45.100 -0.082 0.000 0.884 53 G HN 1.759 nan 8.290 nan 0.000 0.531 54 S N -1.228 114.478 115.700 0.010 0.000 2.381 54 S HA -0.230 4.239 4.470 -0.001 0.000 0.230 54 S C 2.489 177.163 174.600 0.123 0.000 1.052 54 S CA 3.322 61.576 58.200 0.091 0.000 1.068 54 S CB -0.745 62.583 63.200 0.214 0.000 0.918 54 S HN 1.403 nan 8.310 nan 0.000 0.448 55 T N 1.066 115.664 114.554 0.073 0.000 2.833 55 T HA -0.031 4.319 4.350 -0.001 0.000 0.269 55 T C 1.759 176.482 174.700 0.037 0.000 1.054 55 T CA 1.376 63.525 62.100 0.082 0.000 1.135 55 T CB -0.304 68.573 68.868 0.015 0.000 0.869 55 T HN 0.312 nan 8.240 nan 0.000 0.466 56 V N 0.714 120.622 119.914 -0.010 0.000 2.346 56 V HA -0.084 4.036 4.120 -0.001 0.000 0.244 56 V C 2.602 178.706 176.094 0.016 0.000 1.037 56 V CA 0.942 63.242 62.300 0.001 0.000 1.029 56 V CB -0.530 31.299 31.823 0.010 0.000 0.663 56 V HN 0.281 nan 8.190 nan 0.000 0.454 57 V N -0.477 119.425 119.914 -0.021 0.000 2.252 57 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 57 V C 2.205 178.249 176.094 -0.082 0.000 1.056 57 V CA 2.464 64.715 62.300 -0.082 0.000 1.022 57 V CB -0.761 30.876 31.823 -0.310 0.000 0.641 57 V HN 0.588 nan 8.190 nan 0.000 0.445 58 Y N 0.083 120.413 120.300 0.050 0.000 2.448 58 Y HA 0.384 4.933 4.550 -0.001 0.000 0.289 58 Y C 2.071 177.933 175.900 -0.062 0.000 1.114 58 Y CA 0.485 58.550 58.100 -0.058 0.000 1.235 58 Y CB -0.478 37.907 38.460 -0.124 0.000 1.045 58 Y HN 0.350 nan 8.280 nan 0.000 0.554 59 G N 0.488 109.358 108.800 0.117 0.000 2.136 59 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.242 59 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.242 59 G C -0.053 174.888 174.900 0.069 0.000 0.989 59 G CA 0.292 45.410 45.100 0.029 0.000 0.682 59 G HN 0.535 nan 8.290 nan 0.000 0.522 60 V N -3.658 116.341 119.914 0.142 0.000 3.102 60 V HA 0.899 5.019 4.120 -0.001 0.000 0.312 60 V C -0.332 175.870 176.094 0.181 0.000 1.135 60 V CA -1.014 61.386 62.300 0.168 0.000 1.022 60 V CB 2.347 34.216 31.823 0.077 0.000 1.056 60 V HN 0.685 nan 8.190 nan 0.000 0.436 61 H N 1.055 120.139 119.070 0.024 0.000 2.782 61 H HA 0.528 5.084 4.556 -0.001 0.000 0.347 61 H C -1.363 173.943 175.328 -0.036 0.000 1.038 61 H CA -0.307 55.745 56.048 0.007 0.000 1.255 61 H CB 2.388 32.152 29.762 0.004 0.000 1.623 61 H HN 0.971 nan 8.280 nan 0.000 0.525 62 E N 3.997 123.822 120.200 -0.624 0.000 2.229 62 E HA 0.108 4.458 4.350 -0.001 0.000 0.283 62 E C 0.624 176.750 176.600 -0.790 0.000 1.030 62 E CA -0.471 55.642 56.400 -0.478 0.000 0.836 62 E CB 0.888 30.506 29.700 -0.137 0.000 1.068 62 E HN 0.492 nan 8.360 nan 0.000 0.401 63 K N 3.087 123.200 120.400 -0.478 0.000 2.362 63 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 63 K C 1.369 177.878 176.600 -0.152 0.000 1.045 63 K CA 1.204 57.318 56.287 -0.287 0.000 0.936 63 K CB -0.131 32.252 32.500 -0.195 0.000 0.747 63 K HN 0.677 nan 8.250 nan 0.000 0.467 64 G N 1.328 110.037 108.800 -0.152 0.000 2.471 64 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.211 64 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.211 64 G C 0.460 175.346 174.900 -0.024 0.000 1.194 64 G CA 0.394 45.458 45.100 -0.060 0.000 0.816 64 G HN 0.400 nan 8.290 nan 0.000 0.545 65 S N 0.907 116.582 115.700 -0.042 0.000 2.550 65 S HA 0.053 4.522 4.470 -0.001 0.000 0.285 65 S C -0.356 174.308 174.600 0.106 0.000 1.326 65 S CA -0.205 58.009 58.200 0.023 0.000 1.037 65 S CB 0.799 64.011 63.200 0.019 0.000 0.838 65 S HN 0.250 nan 8.310 nan 0.000 0.519 66 D N 0.507 120.953 120.400 0.076 0.000 2.313 66 D HA 0.462 5.102 4.640 -0.001 0.000 0.247 66 D C -0.177 176.146 176.300 0.038 0.000 1.094 66 D CA -0.243 53.799 54.000 0.070 0.000 0.925 66 D CB 1.625 42.443 40.800 0.031 0.000 1.188 66 D HN 0.383 nan 8.370 nan 0.000 0.430 67 V N 1.790 121.701 119.914 -0.005 0.000 2.850 67 V HA 0.286 4.406 4.120 -0.001 0.000 0.315 67 V C -0.217 175.701 176.094 -0.293 0.000 1.064 67 V CA -0.673 61.503 62.300 -0.206 0.000 0.979 67 V CB 2.150 33.772 31.823 -0.334 0.000 1.039 67 V HN 0.446 nan 8.190 nan 0.000 0.452 68 D N 2.353 122.382 120.400 -0.618 0.000 2.505 68 D HA 0.534 5.174 4.640 -0.001 0.000 0.249 68 D C -1.145 174.704 176.300 -0.751 0.000 1.082 68 D CA 0.066 53.623 54.000 -0.739 0.000 0.839 68 D CB 2.316 42.201 40.800 -1.525 0.000 1.317 68 D HN 0.250 nan 8.370 nan 0.000 0.497 69 F N 0.449 120.367 119.950 -0.055 0.000 2.593 69 F HA 0.562 5.089 4.527 -0.001 0.000 0.320 69 F C -0.158 175.847 175.800 0.343 0.000 1.060 69 F CA -1.130 56.952 58.000 0.136 0.000 0.940 69 F CB 2.474 41.495 39.000 0.035 0.000 1.268 69 F HN -0.008 nan 8.300 nan 0.000 0.475 70 V N 2.902 123.154 119.914 0.564 0.000 2.891 70 V HA 0.604 4.724 4.120 -0.001 0.000 0.304 70 V C -1.866 174.378 176.094 0.251 0.000 1.171 70 V CA -0.712 61.801 62.300 0.356 0.000 0.943 70 V CB 2.143 34.118 31.823 0.253 0.000 1.037 70 V HN 0.611 nan 8.190 nan 0.000 0.427 71 V N 8.031 128.002 119.914 0.095 0.000 2.439 71 V HA 0.692 4.812 4.120 -0.001 0.000 0.282 71 V C -0.839 175.238 176.094 -0.028 0.000 1.039 71 V CA -0.166 62.150 62.300 0.027 0.000 0.913 71 V CB 1.325 33.105 31.823 -0.071 0.000 0.983 71 V HN 0.797 nan 8.190 nan 0.000 0.460 72 L N 6.148 127.438 121.223 0.112 0.000 2.356 72 L HA 0.603 4.942 4.340 -0.001 0.000 0.277 72 L C 0.150 177.171 176.870 0.251 0.000 0.996 72 L CA -0.258 54.695 54.840 0.188 0.000 0.822 72 L CB 1.745 43.929 42.059 0.208 0.000 1.256 72 L HN 0.739 nan 8.230 nan 0.000 0.413 73 N N 2.349 121.306 118.700 0.428 0.000 2.622 73 N HA 0.198 4.938 4.740 -0.001 0.000 0.293 73 N C -0.855 174.764 175.510 0.182 0.000 1.788 73 N CA -0.053 53.199 53.050 0.337 0.000 0.860 73 N CB 0.565 39.324 38.487 0.455 0.000 1.388 73 N HN 0.510 nan 8.380 nan 0.000 0.496 74 K N 1.160 121.641 120.400 0.135 0.000 3.084 74 K HA 0.203 4.523 4.320 -0.001 0.000 0.172 74 K C -0.910 175.701 176.600 0.020 0.000 1.078 74 K CA -0.187 56.112 56.287 0.019 0.000 0.875 74 K CB 1.041 33.540 32.500 -0.003 0.000 1.064 74 K HN 0.196 nan 8.250 nan 0.000 0.597 90 A N 1.048 123.878 122.820 0.017 0.000 1.993 90 A HA 0.181 4.501 4.320 -0.001 0.000 0.207 90 A C 1.706 179.324 177.584 0.058 0.000 1.224 90 A CA 1.311 53.361 52.037 0.021 0.000 0.749 90 A CB -0.306 18.703 19.000 0.015 0.000 0.884 90 A HN 0.758 nan 8.150 nan 0.000 0.467 91 K N 0.776 121.209 120.400 0.054 0.000 2.362 91 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 91 K C 1.510 178.150 176.600 0.067 0.000 1.045 91 K CA 2.007 58.331 56.287 0.063 0.000 0.936 91 K CB -1.199 31.329 32.500 0.048 0.000 0.747 91 K HN 0.241 nan 8.250 nan 0.000 0.467 92 G N 1.188 110.022 108.800 0.057 0.000 2.454 92 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.214 92 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.214 92 G C 1.446 176.392 174.900 0.077 0.000 1.217 92 G CA 0.658 45.791 45.100 0.055 0.000 0.799 92 G HN 0.284 nan 8.290 nan 0.000 0.538 93 L N 0.055 121.330 121.223 0.087 0.000 2.131 93 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 93 L C 3.075 180.083 176.870 0.229 0.000 1.092 93 L CA 1.179 56.100 54.840 0.135 0.000 0.759 93 L CB -0.198 41.916 42.059 0.092 0.000 0.903 93 L HN 0.343 nan 8.230 nan 0.000 0.435 94 Q N -0.685 119.255 119.800 0.232 0.000 2.020 94 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 94 Q C 2.364 178.433 176.000 0.115 0.000 0.982 94 Q CA 1.772 57.701 55.803 0.209 0.000 0.838 94 Q CB -0.313 28.529 28.738 0.173 0.000 0.899 94 Q HN 0.651 nan 8.270 nan 0.000 0.423 95 A N 2.037 124.914 122.820 0.095 0.000 1.915 95 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 95 A C 0.982 178.605 177.584 0.066 0.000 1.198 95 A CA 2.114 54.193 52.037 0.069 0.000 0.647 95 A CB -0.723 18.312 19.000 0.058 0.000 0.825 95 A HN 0.595 nan 8.150 nan 0.000 0.456 96 D N -2.284 118.162 120.400 0.077 0.000 3.058 96 D HA 0.376 5.016 4.640 -0.001 0.000 0.272 96 D C 0.291 176.641 176.300 0.083 0.000 1.350 96 D CA -0.356 53.685 54.000 0.069 0.000 0.863 96 D CB 0.612 41.447 40.800 0.059 0.000 1.064 96 D HN 0.198 nan 8.370 nan 0.000 0.488 97 I N -0.320 120.298 120.570 0.080 0.000 4.774 97 I HA 0.197 4.366 4.170 -0.001 0.000 0.330 97 I C 0.930 177.057 176.117 0.018 0.000 1.287 97 I CA 0.121 61.460 61.300 0.065 0.000 1.311 97 I CB 0.286 38.332 38.000 0.077 0.000 1.315 97 I HN 0.171 nan 8.210 nan 0.000 0.459 98 L N 0.613 121.852 121.223 0.027 0.000 2.341 98 L HA 0.105 4.445 4.340 -0.001 0.000 0.214 98 L C 2.504 179.398 176.870 0.040 0.000 1.115 98 L CA 0.979 55.837 54.840 0.030 0.000 0.820 98 L CB -0.375 41.708 42.059 0.040 0.000 0.944 98 L HN 0.159 nan 8.230 nan 0.000 0.452 99 A N 0.370 123.214 122.820 0.040 0.000 1.872 99 A HA -0.119 4.200 4.320 -0.001 0.000 0.214 99 A C 2.157 179.762 177.584 0.035 0.000 1.187 99 A CA 0.983 53.043 52.037 0.038 0.000 0.614 99 A CB -0.144 18.878 19.000 0.038 0.000 0.826 99 A HN 0.172 nan 8.150 nan 0.000 0.442 100 K N -0.504 119.917 120.400 0.035 0.000 2.360 100 K HA -0.040 4.279 4.320 -0.001 0.000 0.201 100 K C 1.477 178.093 176.600 0.027 0.000 1.046 100 K CA 0.745 57.050 56.287 0.030 0.000 0.945 100 K CB -0.430 32.091 32.500 0.034 0.000 0.750 100 K HN 0.435 nan 8.250 nan 0.000 0.464 101 L N 0.393 121.635 121.223 0.031 0.000 2.316 101 L HA 0.249 4.589 4.340 -0.001 0.000 0.207 101 L C 2.063 178.967 176.870 0.057 0.000 1.070 101 L CA 0.946 55.808 54.840 0.036 0.000 0.820 101 L CB -0.513 41.565 42.059 0.032 0.000 0.992 101 L HN 0.059 nan 8.230 nan 0.000 0.466 102 A N -0.470 122.384 122.820 0.057 0.000 2.019 102 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 102 A C 2.381 179.998 177.584 0.057 0.000 1.164 102 A CA 1.705 53.781 52.037 0.065 0.000 0.644 102 A CB -0.424 18.607 19.000 0.052 0.000 0.805 102 A HN 0.417 nan 8.150 nan 0.000 0.449 103 R N -1.165 119.360 120.500 0.041 0.000 2.100 103 R HA 0.053 4.393 4.340 -0.001 0.000 0.220 103 R C 1.929 178.242 176.300 0.022 0.000 1.091 103 R CA 1.150 57.267 56.100 0.028 0.000 0.986 103 R CB -0.224 30.088 30.300 0.020 0.000 0.888 103 R HN 0.333 nan 8.270 nan 0.000 0.444 104 V N 1.931 121.859 119.914 0.024 0.000 2.427 104 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 104 V C 2.132 178.241 176.094 0.025 0.000 1.051 104 V CA 1.849 64.157 62.300 0.012 0.000 1.048 104 V CB -0.537 31.291 31.823 0.009 0.000 0.666 104 V HN 0.412 nan 8.190 nan 0.000 0.456 105 I N -1.238 119.374 120.570 0.070 0.000 2.394 105 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 105 I C 2.599 178.758 176.117 0.070 0.000 1.136 105 I CA 1.434 62.807 61.300 0.123 0.000 1.425 105 I CB -0.545 37.593 38.000 0.229 0.000 1.079 105 I HN 0.077 nan 8.210 nan 0.000 0.425 106 R N 1.009 121.542 120.500 0.055 0.000 2.070 106 R HA -0.203 4.137 4.340 -0.001 0.000 0.232 106 R C 2.468 178.736 176.300 -0.052 0.000 1.138 106 R CA 2.046 58.158 56.100 0.021 0.000 0.936 106 R CB -0.855 29.464 30.300 0.031 0.000 0.839 106 R HN 0.570 nan 8.270 nan 0.000 0.429 107 Q N 1.330 121.102 119.800 -0.046 0.000 2.103 107 Q HA -0.290 4.050 4.340 -0.001 0.000 0.213 107 Q C 1.884 177.792 176.000 -0.153 0.000 1.008 107 Q CA 2.294 58.050 55.803 -0.078 0.000 0.879 107 Q CB -0.080 28.625 28.738 -0.055 0.000 0.946 107 Q HN 0.000 nan 8.270 nan 0.000 0.413 108 K N -0.366 119.920 120.400 -0.190 0.000 2.305 108 K HA -0.033 4.287 4.320 -0.001 0.000 0.199 108 K C -0.391 175.709 176.600 -0.833 0.000 1.047 108 K CA 0.920 56.972 56.287 -0.392 0.000 0.976 108 K CB 0.137 32.470 32.500 -0.278 0.000 0.765 108 K HN 0.401 nan 8.250 nan 0.000 0.474 109 H N -0.008 118.791 119.070 -0.452 0.000 2.488 109 H HA 0.252 4.807 4.556 -0.001 0.000 0.237 109 H C 0.304 175.338 175.328 -0.491 0.000 1.395 109 H CA -0.256 55.330 56.048 -0.770 0.000 1.491 109 H CB 0.473 29.143 29.762 -1.819 0.000 1.567 109 H HN -0.100 nan 8.280 nan 0.000 0.508 110 L N -0.260 120.815 121.223 -0.247 0.000 2.137 110 L HA -0.191 4.149 4.340 -0.001 0.000 0.213 110 L C 1.181 178.041 176.870 -0.017 0.000 1.085 110 L CA 1.389 56.165 54.840 -0.107 0.000 0.760 110 L CB -0.189 41.811 42.059 -0.098 0.000 0.893 110 L HN 0.338 nan 8.230 nan 0.000 0.434 111 S N -1.846 113.867 115.700 0.022 0.000 2.561 111 S HA 0.141 4.610 4.470 -0.001 0.000 0.245 111 S C -0.373 174.435 174.600 0.347 0.000 1.001 111 S CA -0.577 57.713 58.200 0.149 0.000 1.002 111 S CB -0.012 63.270 63.200 0.138 0.000 0.805 111 S HN 0.208 nan 8.310 nan 0.000 0.458 112 W N 2.602 123.933 121.300 0.052 0.000 2.365 112 W HA 0.388 5.047 4.660 -0.001 0.000 0.316 112 W C 0.174 176.693 176.519 -0.001 0.000 1.164 112 W CA -2.039 55.324 57.345 0.030 0.000 1.204 112 W CB -0.275 29.211 29.460 0.043 0.000 1.213 112 W HN 0.150 nan 8.180 nan 0.000 0.539 113 N N 1.960 120.745 118.700 0.141 0.000 2.508 113 N HA 0.141 4.880 4.740 -0.001 0.000 0.253 113 N C -0.597 174.917 175.510 0.007 0.000 1.145 113 N CA -0.230 52.848 53.050 0.047 0.000 0.973 113 N CB 0.881 39.359 38.487 -0.014 0.000 1.305 113 N HN 0.161 nan 8.380 nan 0.000 0.506 114 V N 2.782 122.729 119.914 0.055 0.000 2.270 114 V HA 0.166 4.286 4.120 -0.001 0.000 0.263 114 V C -0.102 175.996 176.094 0.007 0.000 1.066 114 V CA -0.539 61.776 62.300 0.025 0.000 0.857 114 V CB 0.443 32.325 31.823 0.097 0.000 1.099 114 V HN 0.531 nan 8.190 nan 0.000 0.476 115 E N 4.431 124.616 120.200 -0.025 0.000 2.197 115 E HA 0.352 4.702 4.350 -0.001 0.000 0.281 115 E C -0.404 176.191 176.600 -0.008 0.000 0.995 115 E CA -0.477 55.915 56.400 -0.013 0.000 0.808 115 E CB 1.157 30.844 29.700 -0.021 0.000 1.093 115 E HN 0.765 nan 8.360 nan 0.000 0.394 116 E N 4.295 124.500 120.200 0.008 0.000 2.373 116 E HA 0.152 4.502 4.350 -0.001 0.000 0.233 116 E C -0.085 176.525 176.600 0.017 0.000 1.035 116 E CA -0.453 55.957 56.400 0.016 0.000 0.930 116 E CB 0.906 30.620 29.700 0.025 0.000 1.278 116 E HN 0.401 nan 8.360 nan 0.000 0.452 124 V N 0.202 120.157 119.914 0.069 0.000 2.735 124 V HA 0.591 4.711 4.120 -0.001 0.000 0.310 124 V C -0.636 175.495 176.094 0.062 0.000 1.061 124 V CA -0.831 61.519 62.300 0.083 0.000 0.913 124 V CB 2.658 34.544 31.823 0.105 0.000 1.005 124 V HN -0.013 nan 8.190 nan 0.000 0.428 125 V N 7.333 127.289 119.914 0.070 0.000 2.353 125 V HA 0.432 4.552 4.120 -0.001 0.000 0.264 125 V C 0.556 176.644 176.094 -0.009 0.000 1.049 125 V CA -0.270 62.053 62.300 0.040 0.000 0.896 125 V CB 0.873 32.732 31.823 0.061 0.000 1.025 125 V HN 0.897 nan 8.190 nan 0.000 0.475 126 R N 3.913 124.379 120.500 -0.057 0.000 2.615 126 R HA 0.636 4.975 4.340 -0.001 0.000 0.270 126 R C -1.253 174.867 176.300 -0.299 0.000 1.081 126 R CA -0.220 55.790 56.100 -0.150 0.000 1.154 126 R CB 1.205 31.446 30.300 -0.097 0.000 1.063 126 R HN 0.490 nan 8.270 nan 0.000 0.519 127 V N 3.238 122.818 119.914 -0.557 0.000 2.752 127 V HA 0.323 4.443 4.120 -0.001 0.000 0.302 127 V C -1.123 174.586 176.094 -0.642 0.000 1.133 127 V CA -0.886 60.989 62.300 -0.708 0.000 0.919 127 V CB 2.018 33.059 31.823 -1.304 0.000 1.026 127 V HN 0.791 nan 8.190 nan 0.000 0.429 128 K N 2.332 122.486 120.400 -0.410 0.000 2.371 128 K HA 0.917 5.237 4.320 -0.001 0.000 0.251 128 K C -0.044 176.306 176.600 -0.417 0.000 0.934 128 K CA -0.547 55.535 56.287 -0.342 0.000 0.798 128 K CB 2.708 35.099 32.500 -0.182 0.000 1.204 128 K HN 1.021 nan 8.250 nan 0.000 0.427 129 G N 0.209 108.709 108.800 -0.500 0.000 2.349 129 G HA2 0.471 4.431 3.960 -0.001 0.000 0.294 129 G HA3 0.471 4.431 3.960 -0.001 0.000 0.294 129 G C -1.276 173.448 174.900 -0.293 0.000 1.380 129 G CA -0.688 44.084 45.100 -0.545 0.000 0.811 129 G HN 0.636 nan 8.290 nan 0.000 0.519 130 G N -1.859 106.957 108.800 0.027 0.000 2.451 130 G HA2 0.594 4.554 3.960 -0.001 0.000 0.303 130 G HA3 0.594 4.554 3.960 -0.001 0.000 0.303 130 G C 1.198 176.236 174.900 0.231 0.000 1.166 130 G CA 0.736 45.912 45.100 0.126 0.000 0.884 130 G HN 2.267 nan 8.290 nan 0.000 0.514 131 G N -1.272 107.631 108.800 0.172 0.000 2.189 131 G HA2 0.213 4.173 3.960 -0.001 0.000 0.267 131 G HA3 0.213 4.173 3.960 -0.001 0.000 0.267 131 G C 0.437 175.438 174.900 0.168 0.000 0.975 131 G CA 1.001 46.222 45.100 0.201 0.000 0.644 131 G HN 2.066 nan 8.290 nan 0.000 0.537 132 A N -1.282 121.558 122.820 0.034 0.000 2.539 132 A HA 0.922 5.242 4.320 -0.001 0.000 0.296 132 A C 0.026 177.590 177.584 -0.032 0.000 1.073 132 A CA 0.040 52.045 52.037 -0.053 0.000 0.700 132 A CB 1.596 20.377 19.000 -0.365 0.000 1.296 132 A HN 1.806 nan 8.150 nan 0.000 0.405 133 V N -0.299 119.650 119.914 0.058 0.000 2.732 133 V HA 0.450 4.569 4.120 -0.001 0.000 0.297 133 V C -0.207 175.975 176.094 0.147 0.000 1.060 133 V CA -0.813 61.542 62.300 0.091 0.000 1.038 133 V CB 0.580 32.416 31.823 0.021 0.000 1.003 133 V HN 0.722 nan 8.190 nan 0.000 0.481 134 D N 3.953 124.398 120.400 0.075 0.000 2.525 134 D HA 0.408 5.048 4.640 -0.001 0.000 0.235 134 D C -0.409 175.982 176.300 0.152 0.000 1.137 134 D CA 1.112 55.120 54.000 0.014 0.000 0.868 134 D CB 0.271 41.069 40.800 -0.005 0.000 1.180 134 D HN 0.778 nan 8.370 nan 0.000 0.465 135 F N -1.062 118.865 119.950 -0.040 0.000 2.703 135 F HA 0.460 4.986 4.527 -0.001 0.000 0.308 135 F C -1.644 174.181 175.800 0.040 0.000 1.126 135 F CA -1.250 56.758 58.000 0.013 0.000 0.959 135 F CB 1.155 40.237 39.000 0.138 0.000 1.297 135 F HN -0.056 nan 8.300 nan 0.000 0.441 136 D N 2.542 123.100 120.400 0.262 0.000 2.256 136 D HA 0.606 5.246 4.640 -0.001 0.000 0.246 136 D C -1.168 175.376 176.300 0.407 0.000 1.042 136 D CA -0.115 53.998 54.000 0.189 0.000 0.841 136 D CB 2.574 43.440 40.800 0.109 0.000 1.223 136 D HN 0.853 nan 8.370 nan 0.000 0.470 137 I N 1.325 122.107 120.570 0.353 0.000 2.466 137 I HA 0.416 4.585 4.170 -0.001 0.000 0.289 137 I C -0.643 175.621 176.117 0.245 0.000 1.026 137 I CA -0.074 61.457 61.300 0.385 0.000 1.078 137 I CB 1.510 39.764 38.000 0.423 0.000 1.249 137 I HN 0.229 nan 8.210 nan 0.000 0.429 138 T N 5.096 119.804 114.554 0.257 0.000 2.919 138 T HA 0.904 5.254 4.350 -0.001 0.000 0.282 138 T C -0.845 173.904 174.700 0.082 0.000 1.020 138 T CA -0.360 61.840 62.100 0.165 0.000 0.994 138 T CB 1.507 70.494 68.868 0.198 0.000 1.180 138 T HN 0.732 nan 8.240 nan 0.000 0.566 139 A N 0.522 123.345 122.820 0.005 0.000 2.498 139 A HA 0.666 4.985 4.320 -0.001 0.000 0.298 139 A C -0.944 176.602 177.584 -0.062 0.000 1.075 139 A CA -0.643 51.298 52.037 -0.159 0.000 0.714 139 A CB 0.406 19.198 19.000 -0.347 0.000 1.299 139 A HN 1.011 nan 8.150 nan 0.000 0.407 140 Y N -1.231 119.096 120.300 0.044 0.000 4.144 140 Y HA -0.237 4.312 4.550 -0.001 0.000 0.216 140 Y C 0.635 176.521 175.900 -0.023 0.000 1.115 140 Y CA 1.507 59.616 58.100 0.015 0.000 1.729 140 Y CB -1.825 36.646 38.460 0.018 0.000 1.553 140 Y HN 0.653 nan 8.280 nan 0.000 0.633 141 R N 0.955 121.484 120.500 0.048 0.000 2.275 141 R HA 0.335 4.674 4.340 -0.001 0.000 0.326 141 R C 1.293 177.498 176.300 -0.157 0.000 0.973 141 R CA -0.472 55.596 56.100 -0.054 0.000 0.854 141 R CB 0.733 30.976 30.300 -0.096 0.000 1.156 141 R HN 0.395 nan 8.270 nan 0.000 0.487 142 R N 1.502 121.911 120.500 -0.152 0.000 2.193 142 R HA -0.005 4.335 4.340 -0.001 0.000 0.213 142 R C 0.464 176.568 176.300 -0.326 0.000 1.055 142 R CA 0.683 56.641 56.100 -0.238 0.000 0.995 142 R CB 0.027 30.209 30.300 -0.198 0.000 0.893 142 R HN 0.326 nan 8.270 nan 0.000 0.459 143 N N 1.532 120.062 118.700 -0.284 0.000 2.120 143 N HA -0.102 4.638 4.740 -0.001 0.000 0.188 143 N C 1.898 177.207 175.510 -0.336 0.000 1.024 143 N CA 1.818 54.695 53.050 -0.288 0.000 0.852 143 N CB -0.652 37.758 38.487 -0.128 0.000 1.003 143 N HN 0.474 nan 8.380 nan 0.000 0.424 144 G N 0.663 109.169 108.800 -0.491 0.000 2.418 144 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 144 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 144 G C 1.698 176.376 174.900 -0.370 0.000 1.158 144 G CA 1.316 46.034 45.100 -0.637 0.000 0.771 144 G HN 0.328 nan 8.290 nan 0.000 0.545 145 V N -0.866 118.819 119.914 -0.382 0.000 2.358 145 V HA 0.027 4.147 4.120 -0.001 0.000 0.246 145 V C 2.571 178.533 176.094 -0.220 0.000 1.047 145 V CA 2.042 64.224 62.300 -0.196 0.000 1.035 145 V CB -0.682 30.951 31.823 -0.316 0.000 0.658 145 V HN 0.237 nan 8.190 nan 0.000 0.452 146 R N 2.189 122.472 120.500 -0.361 0.000 2.073 146 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 146 R C 2.339 178.544 176.300 -0.158 0.000 1.134 146 R CA 2.180 58.008 56.100 -0.454 0.000 0.952 146 R CB -0.603 29.062 30.300 -1.058 0.000 0.850 146 R HN 0.898 nan 8.270 nan 0.000 0.433 147 N N -0.729 117.972 118.700 0.002 0.000 2.396 147 N HA -0.073 4.666 4.740 -0.001 0.000 0.180 147 N C 1.178 176.818 175.510 0.218 0.000 1.028 147 N CA 1.556 54.802 53.050 0.327 0.000 0.893 147 N CB -0.226 38.500 38.487 0.398 0.000 0.967 147 N HN -0.050 nan 8.380 nan 0.000 0.440 148 S N -0.273 115.490 115.700 0.106 0.000 2.406 148 S HA 0.156 4.626 4.470 -0.001 0.000 0.228 148 S C 1.991 176.644 174.600 0.088 0.000 1.020 148 S CA 0.655 58.929 58.200 0.123 0.000 0.965 148 S CB -0.386 62.898 63.200 0.140 0.000 0.798 148 S HN 0.653 nan 8.310 nan 0.000 0.488 149 A N 1.426 124.277 122.820 0.052 0.000 1.897 149 A HA 0.024 4.343 4.320 -0.001 0.000 0.215 149 A C 2.067 179.660 177.584 0.015 0.000 1.181 149 A CA 1.053 53.101 52.037 0.019 0.000 0.620 149 A CB -0.632 18.354 19.000 -0.023 0.000 0.821 149 A HN 0.415 nan 8.150 nan 0.000 0.443 150 L N -0.114 121.151 121.223 0.070 0.000 2.017 150 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 150 L C 2.250 179.144 176.870 0.040 0.000 1.073 150 L CA 1.777 56.646 54.840 0.048 0.000 0.745 150 L CB -0.556 41.624 42.059 0.201 0.000 0.894 150 L HN 0.391 nan 8.230 nan 0.000 0.432 151 L N -0.842 120.455 121.223 0.124 0.000 2.093 151 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 151 L C 2.795 179.660 176.870 -0.008 0.000 1.085 151 L CA 1.324 56.207 54.840 0.072 0.000 0.755 151 L CB -0.556 41.586 42.059 0.139 0.000 0.904 151 L HN 0.326 nan 8.230 nan 0.000 0.435 152 R N 0.533 121.065 120.500 0.053 0.000 2.083 152 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 152 R C 2.342 178.647 176.300 0.009 0.000 1.137 152 R CA 1.614 57.757 56.100 0.071 0.000 0.951 152 R CB -0.279 30.049 30.300 0.046 0.000 0.851 152 R HN 0.331 nan 8.270 nan 0.000 0.434 153 A N 0.117 122.891 122.820 -0.077 0.000 1.908 153 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 153 A C 2.024 179.499 177.584 -0.182 0.000 1.181 153 A CA 1.445 53.389 52.037 -0.155 0.000 0.627 153 A CB -0.937 17.904 19.000 -0.264 0.000 0.818 153 A HN 0.552 nan 8.150 nan 0.000 0.445 154 Y N -1.734 118.439 120.300 -0.210 0.000 2.128 154 Y HA -0.235 4.314 4.550 -0.001 0.000 0.284 154 Y C 2.192 177.923 175.900 -0.281 0.000 1.154 154 Y CA 1.558 59.477 58.100 -0.302 0.000 1.149 154 Y CB -0.346 37.831 38.460 -0.472 0.000 0.976 154 Y HN 0.346 nan 8.280 nan 0.000 0.505 155 F N -0.006 120.034 119.950 0.150 0.000 2.365 155 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 155 F C 2.036 177.859 175.800 0.039 0.000 1.090 155 F CA 0.981 59.030 58.000 0.082 0.000 1.408 155 F CB -0.696 38.337 39.000 0.055 0.000 1.060 155 F HN 0.114 nan 8.300 nan 0.000 0.534 156 E N -0.403 119.882 120.200 0.141 0.000 2.274 156 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 156 E C 2.002 178.633 176.600 0.051 0.000 0.996 156 E CA 0.544 56.986 56.400 0.070 0.000 0.840 156 E CB -0.163 29.549 29.700 0.020 0.000 0.772 156 E HN 0.525 nan 8.360 nan 0.000 0.491 157 Q N 0.026 119.858 119.800 0.052 0.000 2.230 157 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 157 Q C 0.558 176.602 176.000 0.072 0.000 0.963 157 Q CA 0.678 56.508 55.803 0.046 0.000 0.866 157 Q CB 0.122 28.892 28.738 0.052 0.000 0.931 157 Q HN 0.090 nan 8.270 nan 0.000 0.452 158 N N -0.751 118.016 118.700 0.111 0.000 2.751 158 N HA 0.118 4.858 4.740 -0.001 0.000 0.234 158 N C -2.524 173.076 175.510 0.151 0.000 1.403 158 N CA -1.186 51.933 53.050 0.115 0.000 0.747 158 N CB 1.116 39.675 38.487 0.119 0.000 1.326 158 N HN -0.216 nan 8.380 nan 0.000 0.532 159 P HA -0.147 nan 4.420 nan 0.000 0.218 159 P C -1.663 175.647 177.300 0.017 0.000 1.154 159 P CA 1.386 64.523 63.100 0.062 0.000 0.872 159 P CB -0.341 31.369 31.700 0.017 0.000 0.790 160 P HA -0.110 nan 4.420 nan 0.000 0.219 160 P C 0.810 178.180 177.300 0.115 0.000 1.146 160 P CA 1.180 64.351 63.100 0.118 0.000 0.808 160 P CB -0.595 31.182 31.700 0.128 0.000 0.779 161 C N -1.240 118.132 119.300 0.120 0.000 2.466 161 C HA -0.007 4.453 4.460 -0.001 0.000 0.283 161 C C 2.416 177.406 174.990 -0.000 0.000 1.472 161 C CA 0.393 59.513 59.018 0.169 0.000 1.765 161 C CB -1.753 26.186 27.740 0.331 0.000 1.724 161 C HN 0.289 nan 8.230 nan 0.000 0.560 162 R N -0.763 119.585 120.500 -0.255 0.000 2.148 162 R HA -0.112 4.228 4.340 -0.001 0.000 0.223 162 R C 1.944 177.950 176.300 -0.491 0.000 1.088 162 R CA 1.325 57.065 56.100 -0.601 0.000 0.985 162 R CB -0.195 29.740 30.300 -0.608 0.000 0.880 162 R HN 0.662 nan 8.270 nan 0.000 0.451 163 W N 0.770 121.872 121.300 -0.329 0.000 2.355 163 W HA -0.189 4.471 4.660 -0.001 0.000 0.309 163 W C 2.068 178.389 176.519 -0.331 0.000 1.206 163 W CA 0.043 57.132 57.345 -0.426 0.000 1.284 163 W CB -0.328 28.933 29.460 -0.331 0.000 1.145 163 W HN 0.092 nan 8.180 nan 0.000 0.502 164 L N 0.471 121.726 121.223 0.054 0.000 1.989 164 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 164 L C 2.592 179.415 176.870 -0.079 0.000 1.071 164 L CA 2.627 57.458 54.840 -0.016 0.000 0.749 164 L CB -1.577 40.513 42.059 0.052 0.000 0.890 164 L HN -0.043 nan 8.230 nan 0.000 0.431 165 S N -0.978 114.700 115.700 -0.038 0.000 2.370 165 S HA -0.256 4.214 4.470 -0.001 0.000 0.226 165 S C 2.035 176.622 174.600 -0.022 0.000 1.033 165 S CA 1.950 60.160 58.200 0.018 0.000 1.011 165 S CB -0.320 62.895 63.200 0.026 0.000 0.852 165 S HN 0.545 nan 8.310 nan 0.000 0.457 166 M N 0.702 120.191 119.600 -0.185 0.000 2.175 166 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 166 M C 2.483 178.778 176.300 -0.009 0.000 1.063 166 M CA 1.347 56.498 55.300 -0.250 0.000 1.119 166 M CB -0.516 31.708 32.600 -0.626 0.000 1.377 166 M HN 0.296 nan 8.290 nan 0.000 0.415 167 S N 0.755 116.484 115.700 0.047 0.000 2.370 167 S HA -0.083 4.386 4.470 -0.001 0.000 0.226 167 S C 1.818 176.445 174.600 0.045 0.000 1.033 167 S CA 1.011 59.325 58.200 0.191 0.000 1.011 167 S CB -0.226 63.038 63.200 0.107 0.000 0.852 167 S HN 0.319 nan 8.310 nan 0.000 0.457 168 I N 1.646 122.174 120.570 -0.070 0.000 2.353 168 I HA -0.074 4.095 4.170 -0.001 0.000 0.248 168 I C 2.340 178.452 176.117 -0.008 0.000 1.119 168 I CA 1.182 62.431 61.300 -0.086 0.000 1.417 168 I CB -1.033 36.829 38.000 -0.229 0.000 1.078 168 I HN 0.304 nan 8.210 nan 0.000 0.421 169 K N 1.205 121.608 120.400 0.004 0.000 2.026 169 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 169 K C 2.396 178.982 176.600 -0.023 0.000 1.048 169 K CA 1.410 57.698 56.287 0.001 0.000 0.929 169 K CB -0.051 32.497 32.500 0.079 0.000 0.713 169 K HN 0.059 nan 8.250 nan 0.000 0.439 170 R N -0.467 120.046 120.500 0.022 0.000 2.081 170 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 170 R C 2.177 178.478 176.300 0.002 0.000 1.131 170 R CA 1.904 58.004 56.100 0.000 0.000 0.960 170 R CB -0.471 29.831 30.300 0.003 0.000 0.856 170 R HN 0.475 nan 8.270 nan 0.000 0.436 171 W N 1.460 122.649 121.300 -0.185 0.000 2.355 171 W HA -0.224 4.436 4.660 -0.001 0.000 0.309 171 W C 2.366 178.715 176.519 -0.284 0.000 1.206 171 W CA 2.186 59.404 57.345 -0.212 0.000 1.284 171 W CB -0.612 28.731 29.460 -0.196 0.000 1.145 171 W HN 0.177 nan 8.180 nan 0.000 0.502 172 S N 0.429 115.860 115.700 -0.450 0.000 2.402 172 S HA -0.286 4.184 4.470 -0.001 0.000 0.233 172 S C 1.710 175.986 174.600 -0.539 0.000 1.030 172 S CA 1.764 59.435 58.200 -0.883 0.000 1.003 172 S CB -0.660 61.872 63.200 -1.113 0.000 0.813 172 S HN 0.491 nan 8.310 nan 0.000 0.477 173 K N 0.651 120.859 120.400 -0.319 0.000 2.167 173 K HA 0.077 4.396 4.320 -0.001 0.000 0.203 173 K C 2.604 179.069 176.600 -0.226 0.000 1.052 173 K CA 1.070 57.238 56.287 -0.198 0.000 0.956 173 K CB -0.153 32.285 32.500 -0.103 0.000 0.735 173 K HN 0.497 nan 8.250 nan 0.000 0.451 174 Q N -0.083 119.551 119.800 -0.278 0.000 2.172 174 Q HA -0.089 4.250 4.340 -0.001 0.000 0.200 174 Q C 1.931 177.730 176.000 -0.335 0.000 0.964 174 Q CA 1.758 57.415 55.803 -0.243 0.000 0.855 174 Q CB 0.138 28.766 28.738 -0.182 0.000 0.918 174 Q HN 0.392 nan 8.270 nan 0.000 0.444 175 T N -3.969 110.216 114.554 -0.615 0.000 3.088 175 T HA 0.183 4.532 4.350 -0.001 0.000 0.259 175 T C 1.384 175.798 174.700 -0.476 0.000 1.122 175 T CA 0.592 62.203 62.100 -0.817 0.000 1.095 175 T CB 0.389 68.291 68.868 -1.609 0.000 0.930 175 T HN 0.414 nan 8.240 nan 0.000 0.508 176 G N 1.029 109.646 108.800 -0.305 0.000 2.157 176 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 176 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 176 G C 0.652 175.531 174.900 -0.036 0.000 0.979 176 G CA 0.355 45.396 45.100 -0.098 0.000 0.650 176 G HN 0.544 nan 8.290 nan 0.000 0.529 177 L N 0.072 121.197 121.223 -0.163 0.000 2.179 177 L HA 0.135 4.475 4.340 -0.001 0.000 0.208 177 L C 1.615 178.555 176.870 0.116 0.000 1.096 177 L CA 0.443 55.280 54.840 -0.004 0.000 0.779 177 L CB -0.238 41.754 42.059 -0.111 0.000 0.922 177 L HN 0.337 nan 8.230 nan 0.000 0.443 178 N N 1.144 119.877 118.700 0.054 0.000 2.468 178 N HA -0.016 4.723 4.740 -0.001 0.000 0.265 178 N C 0.898 176.467 175.510 0.097 0.000 1.199 178 N CA 0.543 53.691 53.050 0.163 0.000 0.928 178 N CB 1.683 40.207 38.487 0.062 0.000 1.059 178 N HN 0.111 nan 8.380 nan 0.000 0.467 179 A N 2.889 125.780 122.820 0.118 0.000 2.186 179 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 179 A C 2.077 179.692 177.584 0.052 0.000 1.159 179 A CA 1.695 53.772 52.037 0.067 0.000 0.680 179 A CB -0.506 18.536 19.000 0.070 0.000 0.787 179 A HN 0.805 nan 8.150 nan 0.000 0.467 180 S N -1.204 114.532 115.700 0.060 0.000 2.481 180 S HA 0.101 4.571 4.470 -0.001 0.000 0.231 180 S C 0.557 175.167 174.600 0.015 0.000 0.996 180 S CA 0.623 58.848 58.200 0.042 0.000 0.942 180 S CB -0.478 62.751 63.200 0.049 0.000 0.768 180 S HN 0.155 nan 8.310 nan 0.000 0.520 181 V N 2.314 122.230 119.914 0.003 0.000 2.532 181 V HA 0.399 4.518 4.120 -0.001 0.000 0.295 181 V C 0.319 176.401 176.094 -0.019 0.000 1.041 181 V CA -1.124 61.166 62.300 -0.017 0.000 0.926 181 V CB 1.487 33.288 31.823 -0.037 0.000 0.992 181 V HN 0.412 nan 8.190 nan 0.000 0.457 182 I N 3.709 124.264 120.570 -0.025 0.000 2.775 182 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 182 I C 1.518 177.603 176.117 -0.053 0.000 1.203 182 I CA 1.613 62.893 61.300 -0.033 0.000 1.433 182 I CB 0.133 38.114 38.000 -0.033 0.000 1.354 182 I HN 0.987 nan 8.210 nan 0.000 0.579 183 G N 4.143 112.903 108.800 -0.066 0.000 2.179 183 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.260 183 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.260 183 G C 0.551 175.393 174.900 -0.096 0.000 0.977 183 G CA -0.049 44.986 45.100 -0.109 0.000 0.641 183 G HN 1.057 nan 8.290 nan 0.000 0.533 184 G N -0.055 108.718 108.800 -0.045 0.000 2.432 184 G HA2 0.574 4.534 3.960 -0.001 0.000 0.257 184 G HA3 0.574 4.534 3.960 -0.001 0.000 0.257 184 G C 0.982 175.878 174.900 -0.006 0.000 1.238 184 G CA 0.960 46.055 45.100 -0.008 0.000 0.838 184 G HN 1.318 nan 8.290 nan 0.000 0.547 185 S N 1.005 116.711 115.700 0.009 0.000 2.524 185 S HA 0.296 4.765 4.470 -0.001 0.000 0.222 185 S C 0.573 175.167 174.600 -0.010 0.000 1.040 185 S CA -0.162 58.029 58.200 -0.016 0.000 0.915 185 S CB 0.214 63.385 63.200 -0.048 0.000 0.831 185 S HN 0.415 nan 8.310 nan 0.000 0.492 186 I N 3.339 123.915 120.570 0.010 0.000 2.436 186 I HA 0.339 4.509 4.170 -0.001 0.000 0.289 186 I C 0.263 176.434 176.117 0.090 0.000 1.010 186 I CA -0.778 60.480 61.300 -0.070 0.000 1.098 186 I CB 2.240 39.943 38.000 -0.495 0.000 1.266 186 I HN 0.155 nan 8.210 nan 0.000 0.434 187 T N 1.095 115.711 114.554 0.104 0.000 2.802 187 T HA 0.097 4.446 4.350 -0.001 0.000 0.305 187 T C 1.167 176.064 174.700 0.329 0.000 1.053 187 T CA -0.545 61.680 62.100 0.209 0.000 1.058 187 T CB 1.072 70.074 68.868 0.223 0.000 0.988 187 T HN 0.560 nan 8.240 nan 0.000 0.539 188 S N 0.173 116.085 115.700 0.352 0.000 2.399 188 S HA -0.100 4.370 4.470 -0.001 0.000 0.231 188 S C 1.444 176.287 174.600 0.405 0.000 1.022 188 S CA 1.071 59.512 58.200 0.400 0.000 0.983 188 S CB -0.836 62.535 63.200 0.285 0.000 0.803 188 S HN 0.768 nan 8.310 nan 0.000 0.480 189 Y N 2.547 122.972 120.300 0.209 0.000 2.181 189 Y HA -0.043 4.507 4.550 -0.001 0.000 0.288 189 Y C 2.346 178.337 175.900 0.151 0.000 1.146 189 Y CA 1.103 59.308 58.100 0.174 0.000 1.164 189 Y CB -1.044 37.504 38.460 0.146 0.000 0.982 189 Y HN 0.190 nan 8.280 nan 0.000 0.515 190 G N -0.774 108.042 108.800 0.026 0.000 2.422 190 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 190 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 190 G C 1.463 176.252 174.900 -0.185 0.000 1.146 190 G CA 0.889 45.879 45.100 -0.183 0.000 0.769 190 G HN 0.424 nan 8.290 nan 0.000 0.547 191 F N 1.248 121.250 119.950 0.088 0.000 2.234 191 F HA 0.044 4.570 4.527 -0.001 0.000 0.299 191 F C 2.512 178.405 175.800 0.156 0.000 1.087 191 F CA 0.825 58.913 58.000 0.146 0.000 1.340 191 F CB -0.103 39.008 39.000 0.185 0.000 1.031 191 F HN 0.058 nan 8.300 nan 0.000 0.500 192 N N 0.265 119.124 118.700 0.265 0.000 2.216 192 N HA -0.076 4.664 4.740 -0.001 0.000 0.183 192 N C 2.068 177.650 175.510 0.118 0.000 1.017 192 N CA 0.867 54.067 53.050 0.250 0.000 0.861 192 N CB -0.466 38.180 38.487 0.264 0.000 0.986 192 N HN 0.261 nan 8.380 nan 0.000 0.428 193 L N 0.482 121.662 121.223 -0.072 0.000 2.042 193 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 193 L C 2.299 179.218 176.870 0.082 0.000 1.076 193 L CA 1.159 55.938 54.840 -0.102 0.000 0.749 193 L CB -0.429 41.469 42.059 -0.267 0.000 0.893 193 L HN 0.154 nan 8.230 nan 0.000 0.432 194 M N -1.052 118.619 119.600 0.119 0.000 2.132 194 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 194 M C 2.331 179.042 176.300 0.686 0.000 1.065 194 M CA 1.260 56.723 55.300 0.271 0.000 1.122 194 M CB -0.421 32.109 32.600 -0.116 0.000 1.365 194 M HN 0.041 nan 8.290 nan 0.000 0.411 195 V N -0.159 120.135 119.914 0.633 0.000 2.343 195 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 195 V C 2.327 178.688 176.094 0.446 0.000 1.051 195 V CA 1.570 64.270 62.300 0.667 0.000 1.036 195 V CB -0.488 31.594 31.823 0.432 0.000 0.654 195 V HN 0.277 nan 8.190 nan 0.000 0.451 196 V N -1.046 118.985 119.914 0.195 0.000 2.358 196 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 196 V C 2.181 178.209 176.094 -0.110 0.000 1.047 196 V CA 2.259 64.485 62.300 -0.122 0.000 1.035 196 V CB -0.784 30.771 31.823 -0.448 0.000 0.658 196 V HN 0.661 nan 8.190 nan 0.000 0.452 197 Y N 0.482 120.757 120.300 -0.042 0.000 2.128 197 Y HA -0.362 4.187 4.550 -0.001 0.000 0.284 197 Y C 2.512 178.326 175.900 -0.142 0.000 1.154 197 Y CA 2.203 60.282 58.100 -0.034 0.000 1.149 197 Y CB -0.706 37.814 38.460 0.099 0.000 0.976 197 Y HN 0.409 nan 8.280 nan 0.000 0.505 198 Y N 0.232 120.434 120.300 -0.164 0.000 2.128 198 Y HA -0.264 4.285 4.550 -0.001 0.000 0.284 198 Y C 2.059 177.694 175.900 -0.441 0.000 1.154 198 Y CA 2.088 59.812 58.100 -0.626 0.000 1.149 198 Y CB -0.869 37.501 38.460 -0.150 0.000 0.976 198 Y HN 0.180 nan 8.280 nan 0.000 0.505 199 L N -0.572 120.335 121.223 -0.527 0.000 2.079 199 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 199 L C 2.424 179.018 176.870 -0.459 0.000 1.081 199 L CA 0.717 55.259 54.840 -0.497 0.000 0.752 199 L CB -0.692 41.306 42.059 -0.101 0.000 0.896 199 L HN 0.309 nan 8.230 nan 0.000 0.433 200 L N -0.408 120.562 121.223 -0.422 0.000 2.017 200 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 200 L C 2.741 179.359 176.870 -0.419 0.000 1.073 200 L CA 1.719 56.362 54.840 -0.329 0.000 0.745 200 L CB -1.235 40.666 42.059 -0.264 0.000 0.894 200 L HN 0.348 nan 8.230 nan 0.000 0.432 201 Q N -0.580 118.841 119.800 -0.631 0.000 2.226 201 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 201 Q C 1.869 177.576 176.000 -0.489 0.000 0.975 201 Q CA 0.909 56.373 55.803 -0.565 0.000 0.866 201 Q CB -0.338 27.971 28.738 -0.714 0.000 0.915 201 Q HN 0.369 nan 8.270 nan 0.000 0.440 202 R N 0.882 120.988 120.500 -0.656 0.000 2.334 202 R HA 0.103 4.443 4.340 -0.001 0.000 0.220 202 R C 0.035 175.916 176.300 -0.698 0.000 0.917 202 R CA -0.157 55.532 56.100 -0.685 0.000 1.073 202 R CB -0.193 29.549 30.300 -0.930 0.000 1.056 202 R HN 0.340 nan 8.270 nan 0.000 0.506 203 N N 0.679 119.112 118.700 -0.446 0.000 2.741 203 N HA -0.204 4.536 4.740 -0.001 0.000 0.251 203 N C 0.185 175.583 175.510 -0.187 0.000 1.112 203 N CA 0.699 53.589 53.050 -0.267 0.000 0.750 203 N CB -0.973 37.393 38.487 -0.202 0.000 1.119 203 N HN 0.407 nan 8.380 nan 0.000 0.561 204 H N -0.193 118.789 119.070 -0.147 0.000 2.551 204 H HA 0.318 4.874 4.556 -0.001 0.000 0.266 204 H C 0.978 176.280 175.328 -0.043 0.000 0.977 204 H CA 0.585 56.580 56.048 -0.088 0.000 1.163 204 H CB 0.642 30.340 29.762 -0.107 0.000 1.381 204 H HN 0.305 nan 8.280 nan 0.000 0.581 205 L N 0.575 121.825 121.223 0.046 0.000 2.424 205 L HA 0.317 4.657 4.340 -0.001 0.000 0.258 205 L C -0.554 176.370 176.870 0.090 0.000 0.995 205 L CA -1.002 53.886 54.840 0.081 0.000 0.821 205 L CB 2.497 44.585 42.059 0.048 0.000 1.383 205 L HN -0.169 nan 8.230 nan 0.000 0.410 206 Q N 1.106 120.991 119.800 0.142 0.000 2.309 206 Q HA 0.396 4.735 4.340 -0.001 0.000 0.264 206 Q C -0.769 175.376 176.000 0.243 0.000 1.008 206 Q CA -0.734 55.154 55.803 0.141 0.000 0.853 206 Q CB 2.382 31.168 28.738 0.080 0.000 1.314 206 Q HN 0.359 nan 8.270 nan 0.000 0.448 207 F N 1.769 121.778 119.950 0.099 0.000 2.629 207 F HA 0.048 4.575 4.527 -0.000 0.000 0.369 207 F C -0.260 175.567 175.800 0.045 0.000 1.125 207 F CA 0.283 58.367 58.000 0.141 0.000 1.330 207 F CB 0.539 39.577 39.000 0.063 0.000 1.071 207 F HN 0.180 nan 8.300 nan 0.000 0.595 208 V N 7.519 126.945 119.914 -0.813 0.000 2.443 208 V HA 0.289 4.409 4.120 -0.001 0.000 0.293 208 V C -2.258 173.247 176.094 -0.982 0.000 1.021 208 V CA -1.875 59.980 62.300 -0.742 0.000 0.848 208 V CB 1.570 32.872 31.823 -0.869 0.000 0.998 208 V HN 0.629 nan 8.190 nan 0.000 0.424 209 P HA 0.181 nan 4.420 nan 0.000 0.267 209 P C -2.093 175.094 177.300 -0.188 0.000 1.205 209 P CA -1.024 61.931 63.100 -0.241 0.000 0.765 209 P CB 0.513 32.248 31.700 0.058 0.000 0.828 210 P HA -0.225 nan 4.420 nan 0.000 0.215 210 P C 1.533 178.918 177.300 0.142 0.000 1.153 210 P CA 1.759 64.814 63.100 -0.076 0.000 0.853 210 P CB -0.249 31.237 31.700 -0.357 0.000 0.788 211 S N -2.243 113.517 115.700 0.101 0.000 2.462 211 S HA -0.167 4.303 4.470 -0.001 0.000 0.243 211 S C 1.888 176.532 174.600 0.073 0.000 1.003 211 S CA 1.834 60.105 58.200 0.118 0.000 0.970 211 S CB -1.820 61.425 63.200 0.076 0.000 0.762 211 S HN 0.092 nan 8.310 nan 0.000 0.510 212 T N 1.789 116.364 114.554 0.035 0.000 3.055 212 T HA 0.246 4.596 4.350 -0.001 0.000 0.265 212 T C 0.466 175.163 174.700 -0.005 0.000 1.111 212 T CA 0.280 62.379 62.100 -0.001 0.000 1.118 212 T CB -0.316 68.524 68.868 -0.046 0.000 0.909 212 T HN 0.339 nan 8.240 nan 0.000 0.501 213 I N 3.168 123.753 120.570 0.025 0.000 2.311 213 I HA 0.203 4.372 4.170 -0.001 0.000 0.297 213 I C 0.228 176.318 176.117 -0.045 0.000 1.131 213 I CA -0.844 60.451 61.300 -0.008 0.000 1.289 213 I CB -0.253 37.764 38.000 0.028 0.000 1.446 213 I HN 0.094 nan 8.210 nan 0.000 0.524 214 D N 6.237 126.611 120.400 -0.043 0.000 2.313 214 D HA 0.117 4.756 4.640 -0.001 0.000 0.239 214 D C 1.191 177.447 176.300 -0.073 0.000 1.142 214 D CA -0.381 53.589 54.000 -0.050 0.000 0.847 214 D CB 2.126 42.915 40.800 -0.019 0.000 1.082 214 D HN 0.240 nan 8.370 nan 0.000 0.480 215 V N 3.657 123.493 119.914 -0.130 0.000 2.439 215 V HA -0.294 3.825 4.120 -0.001 0.000 0.253 215 V C 2.340 178.403 176.094 -0.051 0.000 1.074 215 V CA 1.845 64.024 62.300 -0.202 0.000 1.076 215 V CB -0.652 31.008 31.823 -0.271 0.000 0.664 215 V HN 0.512 nan 8.190 nan 0.000 0.461 216 S N 0.278 115.989 115.700 0.018 0.000 2.344 216 S HA -0.164 4.306 4.470 -0.001 0.000 0.217 216 S C 2.028 176.692 174.600 0.108 0.000 1.033 216 S CA 1.196 59.452 58.200 0.093 0.000 1.017 216 S CB -0.394 62.838 63.200 0.054 0.000 0.941 216 S HN 0.496 nan 8.310 nan 0.000 0.430 217 R N 1.083 121.617 120.500 0.056 0.000 2.241 217 R HA 0.101 4.440 4.340 -0.001 0.000 0.224 217 R C 0.858 177.194 176.300 0.061 0.000 1.101 217 R CA 0.152 56.280 56.100 0.047 0.000 0.995 217 R CB -1.380 28.931 30.300 0.018 0.000 0.870 217 R HN 0.414 nan 8.270 nan 0.000 0.463 218 V N 2.527 122.490 119.914 0.081 0.000 2.555 218 V HA 0.036 4.155 4.120 -0.001 0.000 0.286 218 V C 0.065 176.280 176.094 0.202 0.000 1.044 218 V CA -0.501 61.859 62.300 0.101 0.000 1.026 218 V CB 0.650 32.498 31.823 0.043 0.000 0.981 218 V HN 0.227 nan 8.190 nan 0.000 0.480 219 E N 7.698 127.965 120.200 0.110 0.000 2.493 219 E HA 0.045 4.395 4.350 -0.001 0.000 0.255 219 E C -1.713 174.940 176.600 0.089 0.000 0.999 219 E CA -0.855 55.584 56.400 0.064 0.000 0.934 219 E CB 0.881 30.587 29.700 0.011 0.000 0.940 219 E HN 0.637 nan 8.360 nan 0.000 0.473 220 P HA -0.111 nan 4.420 nan 0.000 0.220 220 P C -0.293 176.810 177.300 -0.330 0.000 1.148 220 P CA 0.854 63.761 63.100 -0.321 0.000 0.803 220 P CB 0.321 31.666 31.700 -0.592 0.000 0.782 221 L N 0.296 121.314 121.223 -0.343 0.000 2.514 221 L HA 0.443 4.783 4.340 -0.001 0.000 0.257 221 L C -2.672 174.105 176.870 -0.155 0.000 1.101 221 L CA -2.574 52.041 54.840 -0.376 0.000 0.911 221 L CB 0.904 42.582 42.059 -0.634 0.000 1.162 221 L HN -0.217 nan 8.230 nan 0.000 0.477 222 P HA 0.260 nan 4.420 nan 0.000 0.269 222 P C -2.638 174.645 177.300 -0.028 0.000 1.209 222 P CA -0.816 62.261 63.100 -0.037 0.000 0.776 222 P CB -0.039 31.651 31.700 -0.018 0.000 0.876 223 P HA 0.012 nan 4.420 nan 0.000 0.273 223 P C 0.115 177.406 177.300 -0.015 0.000 1.250 223 P CA 0.004 63.106 63.100 0.004 0.000 0.793 223 P CB 0.309 32.013 31.700 0.006 0.000 1.011 224 H N 1.115 120.119 119.070 -0.111 0.000 2.848 224 H HA 0.116 4.672 4.556 -0.001 0.000 0.341 224 H C -1.056 174.179 175.328 -0.155 0.000 1.060 224 H CA -0.309 55.597 56.048 -0.237 0.000 1.444 224 H CB 0.525 29.871 29.762 -0.693 0.000 1.446 224 H HN 0.107 nan 8.280 nan 0.000 0.583 225 L N 8.828 129.598 121.223 -0.755 0.000 2.313 225 L HA 0.324 4.664 4.340 -0.001 0.000 0.273 225 L C -2.335 174.089 176.870 -0.744 0.000 1.028 225 L CA -2.331 52.173 54.840 -0.560 0.000 0.871 225 L CB 0.984 42.903 42.059 -0.232 0.000 1.242 225 L HN 0.626 nan 8.230 nan 0.000 0.434 226 P HA -0.061 nan 4.420 nan 0.000 0.258 226 P C -0.704 176.499 177.300 -0.161 0.000 1.172 226 P CA 0.214 63.135 63.100 -0.300 0.000 0.762 226 P CB 0.218 31.861 31.700 -0.095 0.000 0.764 227 L N 4.232 125.399 121.223 -0.093 0.000 2.287 227 L HA 0.324 4.664 4.340 -0.001 0.000 0.280 227 L C 0.056 176.929 176.870 0.004 0.000 1.055 227 L CA -0.587 54.168 54.840 -0.141 0.000 0.863 227 L CB 0.261 42.156 42.059 -0.274 0.000 1.245 227 L HN 0.263 nan 8.230 nan 0.000 0.432 228 E N 3.367 123.603 120.200 0.060 0.000 2.366 228 E HA 0.022 4.371 4.350 -0.001 0.000 0.266 228 E C -0.165 176.648 176.600 0.355 0.000 1.015 228 E CA 0.358 56.853 56.400 0.158 0.000 0.906 228 E CB 0.490 30.257 29.700 0.113 0.000 0.979 228 E HN 0.546 nan 8.360 nan 0.000 0.443 229 E N 4.419 124.818 120.200 0.331 0.000 2.392 229 E HA 0.109 4.458 4.350 -0.001 0.000 0.264 229 E C -2.009 174.673 176.600 0.137 0.000 1.024 229 E CA -1.823 54.775 56.400 0.331 0.000 0.903 229 E CB 0.515 30.319 29.700 0.174 0.000 0.963 229 E HN 0.315 nan 8.360 nan 0.000 0.432 230 P HA -0.026 nan 4.420 nan 0.000 0.265 230 P C -1.182 176.095 177.300 -0.039 0.000 1.187 230 P CA 0.314 63.375 63.100 -0.065 0.000 0.766 230 P CB 0.744 32.311 31.700 -0.223 0.000 0.820 231 A N 1.815 124.629 122.820 -0.010 0.000 2.812 231 A HA 0.238 4.558 4.320 -0.001 0.000 0.294 231 A C 0.583 178.160 177.584 -0.012 0.000 1.014 231 A CA 0.007 52.040 52.037 -0.006 0.000 1.024 231 A CB -0.448 18.560 19.000 0.013 0.000 1.162 231 A HN 0.479 nan 8.150 nan 0.000 0.511 232 D N 0.212 120.595 120.400 -0.028 0.000 2.520 232 D HA 0.103 4.742 4.640 -0.001 0.000 0.223 232 D C 0.868 177.145 176.300 -0.039 0.000 1.186 232 D CA 1.072 55.056 54.000 -0.027 0.000 0.821 232 D CB 0.148 40.932 40.800 -0.027 0.000 1.072 232 D HN 0.459 nan 8.370 nan 0.000 0.518 233 E N -1.623 118.546 120.200 -0.052 0.000 4.028 233 E HA -0.200 4.150 4.350 -0.001 0.000 0.343 233 E C 1.184 177.735 176.600 -0.082 0.000 0.700 233 E CA 1.755 58.121 56.400 -0.058 0.000 1.288 233 E CB -2.008 27.669 29.700 -0.039 0.000 1.677 233 E HN 0.587 nan 8.360 nan 0.000 0.424 234 G N -0.476 108.266 108.800 -0.098 0.000 2.131 234 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.223 234 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.223 234 G C 0.720 175.574 174.900 -0.077 0.000 0.990 234 G CA 0.431 45.457 45.100 -0.124 0.000 0.671 234 G HN 0.793 nan 8.290 nan 0.000 0.521 235 L N 1.008 122.200 121.223 -0.051 0.000 1.989 235 L HA 0.099 4.439 4.340 -0.001 0.000 0.211 235 L C 2.471 179.328 176.870 -0.021 0.000 1.071 235 L CA 3.209 58.032 54.840 -0.030 0.000 0.749 235 L CB -0.426 41.621 42.059 -0.019 0.000 0.890 235 L HN 0.487 nan 8.230 nan 0.000 0.431 236 E N -0.617 119.570 120.200 -0.022 0.000 2.077 236 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 236 E C 2.317 178.913 176.600 -0.006 0.000 0.989 236 E CA 1.385 57.778 56.400 -0.013 0.000 0.800 236 E CB -0.247 29.442 29.700 -0.020 0.000 0.746 236 E HN 0.602 nan 8.360 nan 0.000 0.452 237 L N 0.403 121.611 121.223 -0.026 0.000 1.970 237 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 237 L C 2.488 179.347 176.870 -0.019 0.000 1.071 237 L CA 2.090 56.914 54.840 -0.026 0.000 0.751 237 L CB -0.986 41.016 42.059 -0.095 0.000 0.889 237 L HN 0.326 nan 8.230 nan 0.000 0.432 238 G N -1.425 107.357 108.800 -0.031 0.000 2.440 238 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.218 238 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.218 238 G C 1.433 176.336 174.900 0.005 0.000 1.154 238 G CA 1.306 46.393 45.100 -0.021 0.000 0.767 238 G HN 0.409 nan 8.290 nan 0.000 0.552 239 T N 0.778 115.341 114.554 0.016 0.000 2.684 239 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 239 T C 2.456 177.205 174.700 0.082 0.000 1.036 239 T CA 1.633 63.760 62.100 0.044 0.000 1.148 239 T CB -0.236 68.656 68.868 0.041 0.000 0.863 239 T HN 0.382 nan 8.240 nan 0.000 0.436 240 Q N 0.123 119.974 119.800 0.086 0.000 2.084 240 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 240 Q C 2.611 178.660 176.000 0.082 0.000 0.978 240 Q CA 1.130 57.023 55.803 0.151 0.000 0.844 240 Q CB -0.414 28.410 28.738 0.143 0.000 0.898 240 Q HN 0.346 nan 8.270 nan 0.000 0.426 241 V N 1.410 121.330 119.914 0.010 0.000 2.255 241 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 241 V C 2.268 178.382 176.094 0.033 0.000 1.051 241 V CA 1.693 63.964 62.300 -0.049 0.000 1.018 241 V CB -0.587 31.180 31.823 -0.093 0.000 0.641 241 V HN 0.347 nan 8.190 nan 0.000 0.445 242 L N -0.024 121.227 121.223 0.046 0.000 2.042 242 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 242 L C 2.416 179.376 176.870 0.149 0.000 1.076 242 L CA 2.048 56.938 54.840 0.084 0.000 0.749 242 L CB -0.749 41.351 42.059 0.068 0.000 0.893 242 L HN 0.409 nan 8.230 nan 0.000 0.432 243 D N 0.072 120.562 120.400 0.151 0.000 2.097 243 D HA -0.266 4.373 4.640 -0.001 0.000 0.195 243 D C 2.024 178.403 176.300 0.132 0.000 0.989 243 D CA 1.184 55.314 54.000 0.216 0.000 0.827 243 D CB -0.107 40.881 40.800 0.314 0.000 0.966 243 D HN 0.234 nan 8.370 nan 0.000 0.456 244 F N 0.814 120.511 119.950 -0.422 0.000 2.126 244 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 244 F C 1.948 177.718 175.800 -0.051 0.000 1.096 244 F CA 1.286 58.869 58.000 -0.696 0.000 1.255 244 F CB -0.349 38.237 39.000 -0.690 0.000 0.997 244 F HN 0.006 nan 8.300 nan 0.000 0.479 245 L N -0.408 120.965 121.223 0.251 0.000 2.093 245 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 245 L C 2.778 179.663 176.870 0.026 0.000 1.085 245 L CA 1.577 56.495 54.840 0.130 0.000 0.755 245 L CB -1.142 40.976 42.059 0.098 0.000 0.904 245 L HN 0.334 nan 8.230 nan 0.000 0.435 246 H N -0.030 119.065 119.070 0.041 0.000 2.321 246 H HA -0.258 4.298 4.556 -0.001 0.000 0.300 246 H C 2.234 177.569 175.328 0.012 0.000 1.087 246 H CA 2.131 58.221 56.048 0.069 0.000 1.319 246 H CB -0.216 29.634 29.762 0.146 0.000 1.379 246 H HN 0.266 nan 8.280 nan 0.000 0.501 247 F N 0.958 120.883 119.950 -0.041 0.000 2.043 247 F HA -0.246 4.280 4.527 -0.001 0.000 0.297 247 F C 2.104 177.727 175.800 -0.296 0.000 1.121 247 F CA 1.777 59.682 58.000 -0.159 0.000 1.199 247 F CB -0.898 37.949 39.000 -0.256 0.000 0.968 247 F HN 0.048 nan 8.300 nan 0.000 0.478 248 F N 0.038 119.924 119.950 -0.107 0.000 2.604 248 F HA -0.039 4.487 4.527 -0.000 0.000 0.298 248 F C 1.977 177.784 175.800 0.013 0.000 1.131 248 F CA 0.684 58.676 58.000 -0.013 0.000 1.457 248 F CB -0.626 38.378 39.000 0.007 0.000 1.095 248 F HN 0.024 nan 8.300 nan 0.000 0.574 249 L N -1.636 119.494 121.223 -0.155 0.000 2.298 249 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 249 L C 2.020 178.526 176.870 -0.606 0.000 1.084 249 L CA 0.798 55.380 54.840 -0.431 0.000 0.816 249 L CB -0.175 41.370 42.059 -0.858 0.000 0.967 249 L HN 0.178 nan 8.230 nan 0.000 0.460 250 H N -1.784 117.147 119.070 -0.232 0.000 2.573 250 H HA 0.169 4.725 4.556 -0.001 0.000 0.236 250 H C 1.577 176.757 175.328 -0.248 0.000 0.907 250 H CA 0.231 56.132 56.048 -0.245 0.000 1.058 250 H CB 0.423 29.973 29.762 -0.354 0.000 1.417 250 H HN 0.215 nan 8.280 nan 0.000 0.425 251 E N 0.892 120.919 120.200 -0.289 0.000 2.033 251 E HA -0.039 4.311 4.350 -0.001 0.000 0.189 251 E C 0.147 176.480 176.600 -0.445 0.000 0.979 251 E CA 0.025 56.212 56.400 -0.355 0.000 0.802 251 E CB 0.078 29.506 29.700 -0.454 0.000 0.763 251 E HN -0.005 nan 8.360 nan 0.000 0.449 252 F N 2.855 122.268 119.950 -0.896 0.000 2.602 252 F HA -0.034 4.492 4.527 -0.001 0.000 0.385 252 F C 0.061 175.730 175.800 -0.217 0.000 1.063 252 F CA -0.267 57.427 58.000 -0.511 0.000 1.233 252 F CB 0.424 39.215 39.000 -0.348 0.000 1.067 252 F HN -0.207 nan 8.300 nan 0.000 0.564 253 D N 3.966 123.880 120.400 -0.810 0.000 2.485 253 D HA 0.110 4.750 4.640 -0.001 0.000 0.221 253 D C 0.925 176.671 176.300 -0.923 0.000 1.112 253 D CA 0.088 53.723 54.000 -0.608 0.000 0.911 253 D CB 0.656 41.249 40.800 -0.345 0.000 1.019 253 D HN 0.525 nan 8.370 nan 0.000 0.516 254 S N 2.044 117.257 115.700 -0.811 0.000 2.507 254 S HA -0.140 4.330 4.470 -0.001 0.000 0.235 254 S C 1.120 175.588 174.600 -0.221 0.000 0.988 254 S CA 0.502 58.356 58.200 -0.577 0.000 0.944 254 S CB 0.125 63.316 63.200 -0.015 0.000 0.762 254 S HN 0.293 nan 8.310 nan 0.000 0.526 255 D N 1.095 121.391 120.400 -0.174 0.000 2.289 255 D HA 0.141 4.780 4.640 -0.001 0.000 0.207 255 D C 1.740 177.984 176.300 -0.093 0.000 0.966 255 D CA 0.764 54.721 54.000 -0.072 0.000 0.868 255 D CB 0.123 40.897 40.800 -0.043 0.000 0.943 255 D HN 0.302 nan 8.370 nan 0.000 0.514 256 K N -0.363 119.932 120.400 -0.174 0.000 2.502 256 K HA 0.222 4.541 4.320 -0.001 0.000 0.211 256 K C 0.330 176.827 176.600 -0.171 0.000 1.259 256 K CA 0.111 56.314 56.287 -0.141 0.000 0.983 256 K CB 1.303 33.729 32.500 -0.123 0.000 1.054 256 K HN 0.194 nan 8.250 nan 0.000 0.572 257 Q N 0.520 120.139 119.800 -0.300 0.000 2.248 257 Q HA 0.515 4.854 4.340 -0.001 0.000 0.263 257 Q C -0.789 175.144 176.000 -0.111 0.000 1.007 257 Q CA -0.854 54.801 55.803 -0.246 0.000 0.877 257 Q CB 2.802 31.352 28.738 -0.315 0.000 1.315 257 Q HN -0.250 nan 8.270 nan 0.000 0.454 258 V N 2.015 121.940 119.914 0.019 0.000 2.487 258 V HA 0.351 4.470 4.120 -0.001 0.000 0.298 258 V C -0.380 175.665 176.094 -0.082 0.000 1.028 258 V CA -0.693 61.635 62.300 0.046 0.000 0.860 258 V CB 1.602 33.386 31.823 -0.066 0.000 0.991 258 V HN 0.639 nan 8.190 nan 0.000 0.427 259 I N 4.221 124.648 120.570 -0.239 0.000 2.505 259 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 259 I C 0.538 176.421 176.117 -0.389 0.000 1.104 259 I CA 1.038 61.899 61.300 -0.732 0.000 1.387 259 I CB 0.789 38.392 38.000 -0.662 0.000 1.404 259 I HN 0.650 nan 8.210 nan 0.000 0.528 260 S N 6.312 121.812 115.700 -0.333 0.000 2.546 260 S HA 0.588 5.058 4.470 -0.001 0.000 0.274 260 S C 0.113 174.816 174.600 0.172 0.000 1.121 260 S CA -0.724 57.459 58.200 -0.028 0.000 0.887 260 S CB 1.351 64.531 63.200 -0.033 0.000 1.094 260 S HN 0.571 nan 8.310 nan 0.000 0.474 261 L N 3.454 124.759 121.223 0.136 0.000 2.858 261 L HA 0.283 4.623 4.340 -0.001 0.000 0.251 261 L C 0.919 177.965 176.870 0.294 0.000 1.149 261 L CA 0.016 54.994 54.840 0.231 0.000 0.955 261 L CB -0.321 41.794 42.059 0.094 0.000 1.289 261 L HN 0.536 nan 8.230 nan 0.000 0.542 262 N N 0.839 119.644 118.700 0.175 0.000 2.331 262 N HA -0.000 4.740 4.740 -0.001 0.000 0.180 262 N C 0.203 175.881 175.510 0.280 0.000 1.019 262 N CA 0.848 53.983 53.050 0.142 0.000 0.881 262 N CB 0.236 38.727 38.487 0.006 0.000 0.972 262 N HN 0.243 nan 8.380 nan 0.000 0.435 263 R N -1.042 119.566 120.500 0.180 0.000 2.680 263 R HA 0.352 4.691 4.340 -0.001 0.000 0.269 263 R C -2.750 173.197 176.300 -0.589 0.000 1.026 263 R CA -1.515 54.468 56.100 -0.194 0.000 0.889 263 R CB 2.313 32.526 30.300 -0.144 0.000 1.241 263 R HN -0.042 nan 8.270 nan 0.000 0.463 264 P HA 0.314 nan 4.420 nan 0.000 0.276 264 P C 0.042 177.136 177.300 -0.344 0.000 1.252 264 P CA 0.205 62.795 63.100 -0.850 0.000 0.802 264 P CB 1.006 32.156 31.700 -0.917 0.000 1.035 265 G N 0.440 109.120 108.800 -0.201 0.000 2.660 265 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.215 265 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.215 265 G C -0.799 174.104 174.900 0.004 0.000 1.345 265 G CA -0.493 44.547 45.100 -0.101 0.000 0.877 265 G HN 0.542 nan 8.290 nan 0.000 0.549 266 I N 0.791 121.375 120.570 0.023 0.000 2.396 266 I HA 0.465 4.635 4.170 -0.001 0.000 0.292 266 I C 0.686 176.819 176.117 0.027 0.000 0.999 266 I CA -0.169 61.185 61.300 0.091 0.000 1.310 266 I CB 1.771 39.813 38.000 0.070 0.000 1.404 266 I HN 0.474 nan 8.210 nan 0.000 0.496 267 T N 4.049 118.625 114.554 0.037 0.000 2.770 267 T HA 0.332 4.681 4.350 -0.001 0.000 0.283 267 T C 0.065 174.721 174.700 -0.073 0.000 0.988 267 T CA -0.665 61.404 62.100 -0.052 0.000 0.957 267 T CB 0.892 69.707 68.868 -0.088 0.000 0.930 267 T HN 0.730 nan 8.240 nan 0.000 0.443 268 T N 1.053 115.546 114.554 -0.102 0.000 2.909 268 T HA 0.379 4.729 4.350 -0.001 0.000 0.289 268 T C 1.294 175.906 174.700 -0.146 0.000 1.005 268 T CA -0.831 61.205 62.100 -0.108 0.000 1.084 268 T CB 1.137 69.949 68.868 -0.094 0.000 0.975 268 T HN 0.463 nan 8.240 nan 0.000 0.509 269 K N 0.631 120.962 120.400 -0.114 0.000 2.152 269 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 269 K C 2.286 178.802 176.600 -0.140 0.000 1.048 269 K CA 1.239 57.466 56.287 -0.100 0.000 0.933 269 K CB -0.030 32.458 32.500 -0.020 0.000 0.721 269 K HN 0.703 nan 8.250 nan 0.000 0.447 270 E N 1.245 121.376 120.200 -0.114 0.000 2.058 270 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 270 E C 1.848 178.364 176.600 -0.140 0.000 0.997 270 E CA 1.549 57.886 56.400 -0.106 0.000 0.801 270 E CB 0.104 29.755 29.700 -0.081 0.000 0.746 270 E HN 0.469 nan 8.360 nan 0.000 0.450 271 E N 0.037 120.140 120.200 -0.162 0.000 2.338 271 E HA -0.140 4.209 4.350 -0.001 0.000 0.197 271 E C 1.876 178.324 176.600 -0.253 0.000 1.007 271 E CA 0.610 56.904 56.400 -0.177 0.000 0.849 271 E CB -0.116 29.486 29.700 -0.162 0.000 0.774 271 E HN 0.304 nan 8.360 nan 0.000 0.506 272 L N 0.944 121.944 121.223 -0.371 0.000 2.640 272 L HA 0.087 4.426 4.340 -0.001 0.000 0.230 272 L C -0.272 176.338 176.870 -0.434 0.000 1.123 272 L CA -0.107 54.367 54.840 -0.610 0.000 0.900 272 L CB -0.061 41.239 42.059 -1.266 0.000 1.146 272 L HN -0.027 nan 8.230 nan 0.000 0.484 273 D N -0.430 119.838 120.400 -0.220 0.000 2.708 273 D HA -0.214 4.425 4.640 -0.001 0.000 0.236 273 D C -0.505 175.783 176.300 -0.021 0.000 1.146 273 D CA 0.710 54.656 54.000 -0.091 0.000 0.662 273 D CB -1.039 39.730 40.800 -0.053 0.000 1.059 273 D HN 0.321 nan 8.370 nan 0.000 0.428 274 W N 1.279 122.278 121.300 -0.503 0.000 1.948 274 W HA 0.239 4.899 4.660 -0.000 0.000 0.335 274 W C 0.891 177.027 176.519 -0.639 0.000 0.753 274 W CA -0.653 56.005 57.345 -1.145 0.000 2.601 274 W CB -0.319 28.528 29.460 -1.022 0.000 2.143 274 W HN -0.083 nan 8.180 nan 0.000 0.636 275 T N -3.348 111.142 114.554 -0.106 0.000 2.897 275 T HA 0.256 4.606 4.350 -0.001 0.000 0.278 275 T C 1.432 176.216 174.700 0.140 0.000 0.981 275 T CA -0.636 61.482 62.100 0.030 0.000 0.973 275 T CB 2.270 71.148 68.868 0.016 0.000 1.092 275 T HN 0.164 nan 8.240 nan 0.000 0.543 276 K N 0.374 120.849 120.400 0.124 0.000 2.113 276 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 276 K C 2.148 178.827 176.600 0.131 0.000 1.047 276 K CA 1.837 58.205 56.287 0.134 0.000 0.928 276 K CB -0.618 31.937 32.500 0.092 0.000 0.716 276 K HN 0.531 nan 8.250 nan 0.000 0.446 277 S N 0.626 116.389 115.700 0.104 0.000 2.382 277 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 277 S C 2.045 176.738 174.600 0.155 0.000 1.027 277 S CA 1.162 59.426 58.200 0.108 0.000 0.991 277 S CB -0.251 62.991 63.200 0.070 0.000 0.823 277 S HN 0.561 nan 8.310 nan 0.000 0.469 278 A N 1.445 124.358 122.820 0.156 0.000 1.969 278 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 278 A C 1.994 179.752 177.584 0.291 0.000 1.169 278 A CA 1.187 53.349 52.037 0.208 0.000 0.635 278 A CB -0.413 18.696 19.000 0.183 0.000 0.810 278 A HN 0.532 nan 8.150 nan 0.000 0.445 279 E N -0.044 120.315 120.200 0.266 0.000 2.072 279 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 279 E C 1.382 178.040 176.600 0.097 0.000 0.985 279 E CA 1.138 57.619 56.400 0.136 0.000 0.801 279 E CB -0.167 29.600 29.700 0.113 0.000 0.750 279 E HN 0.511 nan 8.360 nan 0.000 0.452 280 D N 0.363 120.838 120.400 0.125 0.000 2.097 280 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 280 D C 1.686 178.047 176.300 0.102 0.000 0.989 280 D CA 0.786 54.841 54.000 0.092 0.000 0.827 280 D CB -0.373 40.484 40.800 0.095 0.000 0.966 280 D HN 0.082 nan 8.370 nan 0.000 0.456 281 F N 1.588 121.553 119.950 0.025 0.000 2.126 281 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 281 F C 2.198 178.002 175.800 0.006 0.000 1.096 281 F CA 1.700 59.712 58.000 0.021 0.000 1.255 281 F CB -0.086 38.936 39.000 0.037 0.000 0.997 281 F HN -0.064 nan 8.300 nan 0.000 0.479 282 A N 0.543 123.487 122.820 0.207 0.000 1.873 282 A HA -0.189 4.131 4.320 -0.001 0.000 0.215 282 A C 2.313 179.856 177.584 -0.069 0.000 1.186 282 A CA 1.648 53.730 52.037 0.075 0.000 0.616 282 A CB -0.908 18.119 19.000 0.046 0.000 0.823 282 A HN 0.480 nan 8.150 nan 0.000 0.442 283 R N -1.079 119.382 120.500 -0.065 0.000 2.094 283 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 283 R C 1.940 178.179 176.300 -0.102 0.000 1.137 283 R CA 2.162 58.214 56.100 -0.080 0.000 0.943 283 R CB -0.323 29.946 30.300 -0.052 0.000 0.850 283 R HN 0.372 nan 8.270 nan 0.000 0.433 284 M N 0.710 120.232 119.600 -0.131 0.000 2.460 284 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 284 M C 1.100 177.256 176.300 -0.240 0.000 1.071 284 M CA 1.050 56.250 55.300 -0.167 0.000 1.096 284 M CB -0.807 31.687 32.600 -0.177 0.000 1.408 284 M HN 0.163 nan 8.290 nan 0.000 0.463 285 N N 0.274 118.790 118.700 -0.307 0.000 2.235 285 N HA 0.171 4.911 4.740 -0.001 0.000 0.209 285 N C 0.226 175.643 175.510 -0.156 0.000 1.122 285 N CA 0.463 53.323 53.050 -0.316 0.000 0.845 285 N CB 0.214 38.380 38.487 -0.535 0.000 1.004 285 N HN 0.416 nan 8.380 nan 0.000 0.499 286 G N 0.932 109.662 108.800 -0.117 0.000 2.353 286 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.294 286 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.294 286 G C -0.578 174.287 174.900 -0.058 0.000 1.077 286 G CA 0.259 45.315 45.100 -0.074 0.000 1.098 286 G HN 0.470 nan 8.290 nan 0.000 0.511 287 E N -1.154 119.006 120.200 -0.067 0.000 2.423 287 E HA 0.582 4.932 4.350 -0.001 0.000 0.280 287 E C -0.667 175.872 176.600 -0.101 0.000 1.030 287 E CA -1.069 55.294 56.400 -0.061 0.000 0.812 287 E CB 1.723 31.405 29.700 -0.031 0.000 1.313 287 E HN 0.117 nan 8.360 nan 0.000 0.456 288 K N 1.928 122.246 120.400 -0.136 0.000 2.675 288 K HA 0.307 4.626 4.320 -0.001 0.000 0.224 288 K C -1.401 174.969 176.600 -0.383 0.000 1.003 288 K CA -0.378 55.758 56.287 -0.252 0.000 1.034 288 K CB 1.163 33.566 32.500 -0.162 0.000 1.218 288 K HN 0.356 nan 8.250 nan 0.000 0.507 289 V N 0.200 119.833 119.914 -0.469 0.000 2.513 289 V HA 0.608 4.727 4.120 -0.001 0.000 0.299 289 V C -0.590 175.018 176.094 -0.810 0.000 1.035 289 V CA -0.633 61.327 62.300 -0.568 0.000 0.889 289 V CB 1.407 32.931 31.823 -0.499 0.000 0.988 289 V HN 0.585 nan 8.190 nan 0.000 0.440 290 H N 3.857 122.618 119.070 -0.515 0.000 2.529 290 H HA 0.513 5.069 4.556 -0.001 0.000 0.348 290 H C -1.431 173.532 175.328 -0.608 0.000 1.152 290 H CA -0.397 55.414 56.048 -0.395 0.000 1.202 290 H CB 2.240 31.898 29.762 -0.172 0.000 1.562 290 H HN 0.822 nan 8.280 nan 0.000 0.515 291 Y N 0.931 121.278 120.300 0.078 0.000 2.666 291 Y HA 0.080 4.630 4.550 -0.000 0.000 0.264 291 Y C 1.408 177.385 175.900 0.129 0.000 1.054 291 Y CA -0.438 57.692 58.100 0.050 0.000 1.121 291 Y CB 0.563 39.049 38.460 0.043 0.000 1.190 291 Y HN 0.468 nan 8.280 nan 0.000 0.587 292 Q N -0.486 119.477 119.800 0.271 0.000 2.212 292 Q HA -0.055 4.284 4.340 -0.001 0.000 0.199 292 Q C 0.282 176.526 176.000 0.407 0.000 0.950 292 Q CA 0.884 56.856 55.803 0.283 0.000 0.863 292 Q CB 0.754 29.631 28.738 0.232 0.000 0.944 292 Q HN 0.562 nan 8.270 nan 0.000 0.465 293 W N 1.076 122.465 121.300 0.148 0.000 2.481 293 W HA 0.266 4.926 4.660 -0.000 0.000 0.285 293 W C -1.441 175.179 176.519 0.169 0.000 1.017 293 W CA -1.157 56.290 57.345 0.170 0.000 1.499 293 W CB 0.783 30.292 29.460 0.082 0.000 1.381 293 W HN -0.188 nan 8.180 nan 0.000 0.390 294 C N 5.624 124.999 119.300 0.126 0.000 2.482 294 C HA 0.457 4.917 4.460 -0.001 0.000 0.378 294 C C 0.586 175.642 174.990 0.109 0.000 1.284 294 C CA 0.021 59.184 59.018 0.242 0.000 1.826 294 C CB -0.762 27.271 27.740 0.489 0.000 2.473 294 C HN 0.377 nan 8.230 nan 0.000 0.562 295 I N 3.042 123.713 120.570 0.169 0.000 2.439 295 I HA 0.269 4.438 4.170 -0.001 0.000 0.283 295 I C 0.079 176.343 176.117 0.244 0.000 1.023 295 I CA -0.116 61.220 61.300 0.061 0.000 1.100 295 I CB 1.073 39.059 38.000 -0.022 0.000 1.238 295 I HN 0.668 nan 8.210 nan 0.000 0.445 296 E N 6.038 126.363 120.200 0.209 0.000 2.289 296 E HA 0.043 4.393 4.350 -0.001 0.000 0.278 296 E C -0.660 176.038 176.600 0.163 0.000 1.032 296 E CA -0.504 56.053 56.400 0.262 0.000 0.854 296 E CB 0.996 30.687 29.700 -0.016 0.000 1.046 296 E HN 0.461 nan 8.360 nan 0.000 0.409 297 D N 5.022 125.562 120.400 0.232 0.000 2.351 297 D HA 0.056 4.696 4.640 -0.001 0.000 0.251 297 D C -1.723 174.632 176.300 0.092 0.000 1.137 297 D CA -1.974 52.146 54.000 0.201 0.000 0.879 297 D CB 1.577 42.534 40.800 0.263 0.000 1.181 297 D HN 0.328 nan 8.370 nan 0.000 0.448 298 P HA -0.103 nan 4.420 nan 0.000 0.219 298 P C 0.099 177.058 177.300 -0.569 0.000 1.146 298 P CA 1.274 64.180 63.100 -0.323 0.000 0.808 298 P CB 0.131 31.559 31.700 -0.454 0.000 0.779 299 Y N -2.603 117.764 120.300 0.113 0.000 2.494 299 Y HA 0.228 4.778 4.550 -0.001 0.000 0.271 299 Y C 0.956 176.895 175.900 0.065 0.000 1.113 299 Y CA -0.370 57.770 58.100 0.068 0.000 1.240 299 Y CB -0.089 38.393 38.460 0.036 0.000 1.268 299 Y HN -0.250 nan 8.280 nan 0.000 0.510 300 E N 1.782 122.116 120.200 0.223 0.000 2.223 300 E HA 0.126 4.476 4.350 -0.001 0.000 0.282 300 E C -0.765 175.929 176.600 0.157 0.000 1.046 300 E CA -0.336 56.165 56.400 0.168 0.000 0.857 300 E CB 1.341 31.140 29.700 0.164 0.000 1.055 300 E HN 0.077 nan 8.360 nan 0.000 0.409 301 L N 4.317 125.620 121.223 0.133 0.000 2.455 301 L HA -0.016 4.324 4.340 -0.001 0.000 0.272 301 L C 0.913 177.889 176.870 0.177 0.000 1.174 301 L CA 0.651 55.569 54.840 0.129 0.000 0.869 301 L CB -0.190 41.926 42.059 0.096 0.000 1.130 301 L HN 0.603 nan 8.230 nan 0.000 0.474 302 N N 1.976 120.820 118.700 0.240 0.000 2.713 302 N HA -0.267 4.472 4.740 -0.001 0.000 0.251 302 N C -0.504 175.263 175.510 0.429 0.000 1.117 302 N CA 1.145 54.440 53.050 0.409 0.000 0.770 302 N CB -1.140 37.532 38.487 0.309 0.000 1.137 302 N HN 0.475 nan 8.380 nan 0.000 0.566 303 L N 0.991 122.416 121.223 0.337 0.000 2.283 303 L HA 0.391 4.730 4.340 -0.001 0.000 0.287 303 L C 0.110 177.126 176.870 0.242 0.000 1.073 303 L CA -0.465 54.508 54.840 0.222 0.000 0.822 303 L CB 0.573 42.738 42.059 0.176 0.000 1.186 303 L HN 0.184 nan 8.230 nan 0.000 0.436 304 N N 4.036 122.705 118.700 -0.052 0.000 2.439 304 N HA 0.053 4.793 4.740 -0.001 0.000 0.243 304 N C 0.798 176.307 175.510 -0.003 0.000 1.088 304 N CA -0.188 52.756 53.050 -0.176 0.000 0.940 304 N CB 1.077 39.159 38.487 -0.675 0.000 1.180 304 N HN 0.501 nan 8.380 nan 0.000 0.505 305 V N 2.643 122.619 119.914 0.103 0.000 2.828 305 V HA -0.103 4.016 4.120 -0.001 0.000 0.260 305 V C 1.708 177.833 176.094 0.052 0.000 1.101 305 V CA 1.996 64.354 62.300 0.097 0.000 1.123 305 V CB -0.771 31.113 31.823 0.101 0.000 0.704 305 V HN 0.784 nan 8.190 nan 0.000 0.493 306 G N 0.218 109.049 108.800 0.052 0.000 3.707 306 G HA2 0.104 4.064 3.960 -0.001 0.000 0.286 306 G HA3 0.104 4.064 3.960 -0.001 0.000 0.286 306 G C 1.313 176.231 174.900 0.029 0.000 1.112 306 G CA -0.008 45.141 45.100 0.081 0.000 0.861 306 G HN 0.575 nan 8.290 nan 0.000 0.534 307 R N -0.126 120.348 120.500 -0.043 0.000 2.152 307 R HA -0.015 4.325 4.340 -0.001 0.000 0.232 307 R C 0.942 177.242 176.300 0.001 0.000 1.117 307 R CA 1.045 57.087 56.100 -0.096 0.000 0.981 307 R CB -0.250 29.963 30.300 -0.144 0.000 0.870 307 R HN 0.094 nan 8.270 nan 0.000 0.451 308 N N 1.068 119.761 118.700 -0.012 0.000 2.383 308 N HA 0.040 4.780 4.740 -0.001 0.000 0.192 308 N C -0.447 174.994 175.510 -0.115 0.000 1.141 308 N CA 0.285 53.310 53.050 -0.041 0.000 0.851 308 N CB 0.772 39.242 38.487 -0.028 0.000 0.976 308 N HN 0.022 nan 8.380 nan 0.000 0.465 309 V N 2.622 122.485 119.914 -0.085 0.000 2.299 309 V HA 0.065 4.185 4.120 -0.001 0.000 0.255 309 V C 0.907 176.878 176.094 -0.206 0.000 1.100 309 V CA -0.473 61.771 62.300 -0.092 0.000 0.938 309 V CB -0.238 31.602 31.823 0.030 0.000 1.139 309 V HN 0.202 nan 8.190 nan 0.000 0.490 310 T N 3.284 117.590 114.554 -0.413 0.000 2.766 310 T HA 0.222 4.572 4.350 -0.001 0.000 0.295 310 T C -1.497 173.087 174.700 -0.194 0.000 1.024 310 T CA -1.449 60.273 62.100 -0.630 0.000 1.018 310 T CB 0.914 69.448 68.868 -0.557 0.000 1.002 310 T HN 0.314 nan 8.240 nan 0.000 0.532 311 P HA -0.079 nan 4.420 nan 0.000 0.216 311 P C 1.495 178.799 177.300 0.006 0.000 1.150 311 P CA 0.550 63.662 63.100 0.020 0.000 0.843 311 P CB -0.041 31.690 31.700 0.052 0.000 0.787 312 L N -0.626 120.579 121.223 -0.030 0.000 2.109 312 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 312 L C 2.039 178.902 176.870 -0.010 0.000 1.086 312 L CA 1.816 56.645 54.840 -0.020 0.000 0.760 312 L CB -1.122 40.908 42.059 -0.049 0.000 0.910 312 L HN -0.089 nan 8.230 nan 0.000 0.437 313 K N -0.939 119.428 120.400 -0.055 0.000 2.155 313 K HA -0.152 4.168 4.320 -0.001 0.000 0.203 313 K C 2.140 178.767 176.600 0.046 0.000 1.052 313 K CA 0.807 57.083 56.287 -0.018 0.000 0.948 313 K CB -0.058 32.388 32.500 -0.090 0.000 0.728 313 K HN 0.177 nan 8.250 nan 0.000 0.448 314 R N 1.555 122.059 120.500 0.005 0.000 2.081 314 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 314 R C 1.252 177.557 176.300 0.008 0.000 1.131 314 R CA 2.089 58.182 56.100 -0.010 0.000 0.960 314 R CB -0.031 30.324 30.300 0.093 0.000 0.856 314 R HN 0.098 nan 8.270 nan 0.000 0.436 315 D N 0.013 120.448 120.400 0.058 0.000 2.117 315 D HA -0.190 4.449 4.640 -0.001 0.000 0.198 315 D C 1.617 177.968 176.300 0.086 0.000 0.982 315 D CA 1.118 55.156 54.000 0.063 0.000 0.828 315 D CB -0.510 40.330 40.800 0.067 0.000 0.967 315 D HN 0.251 nan 8.370 nan 0.000 0.464 316 F N 1.106 121.028 119.950 -0.048 0.000 2.069 316 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 316 F C 2.205 178.006 175.800 0.000 0.000 1.113 316 F CA 0.961 58.942 58.000 -0.032 0.000 1.214 316 F CB -0.151 38.843 39.000 -0.010 0.000 0.978 316 F HN -0.068 nan 8.300 nan 0.000 0.474 317 L N 1.154 122.424 121.223 0.077 0.000 2.013 317 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 317 L C 2.591 179.422 176.870 -0.066 0.000 1.073 317 L CA 2.282 57.088 54.840 -0.058 0.000 0.753 317 L CB -1.001 40.887 42.059 -0.285 0.000 0.890 317 L HN 0.224 nan 8.230 nan 0.000 0.432 318 R N -0.459 119.987 120.500 -0.090 0.000 2.083 318 R HA -0.226 4.114 4.340 -0.001 0.000 0.237 318 R C 2.593 178.874 176.300 -0.033 0.000 1.137 318 R CA 1.769 57.844 56.100 -0.041 0.000 0.951 318 R CB -0.553 29.746 30.300 -0.003 0.000 0.851 318 R HN 0.452 nan 8.270 nan 0.000 0.434 319 R N -0.155 120.291 120.500 -0.090 0.000 2.083 319 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 319 R C 1.825 177.995 176.300 -0.217 0.000 1.137 319 R CA 1.964 57.962 56.100 -0.169 0.000 0.951 319 R CB -0.760 29.385 30.300 -0.259 0.000 0.851 319 R HN 0.488 nan 8.270 nan 0.000 0.434 320 H N 0.681 119.660 119.070 -0.152 0.000 2.423 320 H HA -0.026 4.530 4.556 -0.001 0.000 0.297 320 H C 2.230 177.709 175.328 0.252 0.000 1.075 320 H CA 1.443 57.474 56.048 -0.029 0.000 1.342 320 H CB -0.038 29.604 29.762 -0.200 0.000 1.395 320 H HN 0.210 nan 8.280 nan 0.000 0.530 321 L N 0.460 121.864 121.223 0.302 0.000 2.131 321 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 321 L C 2.344 179.270 176.870 0.095 0.000 1.092 321 L CA 1.128 56.097 54.840 0.216 0.000 0.759 321 L CB -0.156 41.983 42.059 0.132 0.000 0.903 321 L HN 0.255 nan 8.230 nan 0.000 0.435 322 E N -0.213 120.025 120.200 0.064 0.000 2.046 322 E HA -0.214 4.135 4.350 -0.001 0.000 0.190 322 E C 2.143 178.772 176.600 0.049 0.000 0.982 322 E CA 0.815 57.239 56.400 0.039 0.000 0.800 322 E CB 0.040 29.752 29.700 0.020 0.000 0.756 322 E HN 0.287 nan 8.360 nan 0.000 0.449 323 K N 0.556 120.991 120.400 0.058 0.000 2.097 323 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 323 K C 2.115 178.777 176.600 0.104 0.000 1.049 323 K CA 0.905 57.235 56.287 0.071 0.000 0.933 323 K CB -0.074 32.468 32.500 0.069 0.000 0.717 323 K HN 0.058 nan 8.250 nan 0.000 0.442 324 A N 1.229 124.133 122.820 0.139 0.000 1.978 324 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 324 A C 1.921 179.467 177.584 -0.063 0.000 1.170 324 A CA 1.527 53.567 52.037 0.004 0.000 0.636 324 A CB -0.364 18.461 19.000 -0.291 0.000 0.810 324 A HN 0.290 nan 8.150 nan 0.000 0.448 325 R N -0.280 120.210 120.500 -0.016 0.000 2.235 325 R HA 0.020 4.360 4.340 -0.001 0.000 0.213 325 R C 0.996 177.301 176.300 0.008 0.000 1.059 325 R CA 1.403 57.502 56.100 -0.002 0.000 0.997 325 R CB -0.253 30.069 30.300 0.038 0.000 0.884 325 R HN 0.584 nan 8.270 nan 0.000 0.462 326 D N -1.293 119.118 120.400 0.017 0.000 2.277 326 D HA -0.067 4.573 4.640 -0.001 0.000 0.209 326 D C 1.269 177.576 176.300 0.012 0.000 0.970 326 D CA 1.293 55.303 54.000 0.018 0.000 0.874 326 D CB 0.276 41.091 40.800 0.024 0.000 0.982 326 D HN 0.225 nan 8.370 nan 0.000 0.504 327 T N -1.894 112.671 114.554 0.018 0.000 3.163 327 T HA 0.490 4.840 4.350 -0.001 0.000 0.252 327 T C 0.965 175.661 174.700 -0.005 0.000 1.056 327 T CA 0.100 62.211 62.100 0.019 0.000 0.947 327 T CB -0.050 68.852 68.868 0.055 0.000 1.016 327 T HN 0.141 nan 8.240 nan 0.000 0.554 328 A N 1.617 124.419 122.820 -0.031 0.000 2.362 328 A HA -0.011 4.308 4.320 -0.001 0.000 0.290 328 A C 0.857 178.392 177.584 -0.081 0.000 1.441 328 A CA 0.414 52.415 52.037 -0.060 0.000 0.743 328 A CB -2.459 16.513 19.000 -0.046 0.000 1.125 328 A HN 1.081 nan 8.150 nan 0.000 0.378 329 L N -1.164 119.972 121.223 -0.145 0.000 3.660 329 L HA -0.255 4.085 4.340 -0.001 0.000 0.440 329 L C 1.140 178.076 176.870 0.110 0.000 1.262 329 L CA 1.773 56.506 54.840 -0.179 0.000 0.837 329 L CB -2.283 39.619 42.059 -0.261 0.000 1.689 329 L HN 1.436 nan 8.230 nan 0.000 0.890 330 L N -1.962 119.335 121.223 0.123 0.000 4.040 330 L HA -0.341 3.999 4.340 -0.001 0.000 0.410 330 L C 1.525 178.406 176.870 0.018 0.000 1.187 330 L CA 1.012 55.911 54.840 0.099 0.000 0.956 330 L CB -1.962 40.184 42.059 0.145 0.000 2.022 330 L HN 0.712 nan 8.230 nan 0.000 0.897 331 T N -4.074 110.470 114.554 -0.017 0.000 3.040 331 T HA 0.348 4.698 4.350 -0.001 0.000 0.252 331 T C 0.919 175.595 174.700 -0.040 0.000 1.064 331 T CA 0.166 62.232 62.100 -0.056 0.000 1.110 331 T CB 0.424 69.238 68.868 -0.090 0.000 0.921 331 T HN 0.322 nan 8.240 nan 0.000 0.480 332 I N 0.000 120.556 120.570 -0.023 0.000 2.984 332 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 332 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 332 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494