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 3ofd_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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 V N -1.313 118.596 119.914 -0.009 0.000 4.262 2 V HA 0.623 4.743 4.120 -0.000 0.000 0.188 2 V C 0.402 176.492 176.094 -0.006 0.000 1.073 2 V CA 0.391 62.686 62.300 -0.007 0.000 1.445 2 V CB -0.493 31.327 31.823 -0.004 0.000 1.904 2 V HN 1.883 nan 8.190 nan 0.000 0.449 3 V N 0.496 120.407 119.914 -0.005 0.000 3.337 3 V HA -0.124 3.996 4.120 -0.000 0.000 0.480 3 V C -0.327 175.768 176.094 0.000 0.000 0.682 3 V CA -0.080 62.218 62.300 -0.003 0.000 2.024 3 V CB -1.043 30.778 31.823 -0.004 0.000 2.475 3 V HN 0.813 nan 8.190 nan 0.000 0.501 4 K N 2.205 122.605 120.400 -0.001 0.000 2.762 4 K HA 0.887 5.207 4.320 -0.000 0.000 0.292 4 K C -0.579 176.023 176.600 0.003 0.000 1.008 4 K CA -0.148 56.139 56.287 0.000 0.000 1.142 4 K CB 0.992 33.487 32.500 -0.009 0.000 1.490 4 K HN 0.739 nan 8.250 nan 0.000 0.581 5 C N 1.218 120.517 119.300 -0.001 0.000 2.642 5 C HA 0.305 4.765 4.460 -0.000 0.000 0.344 5 C C -0.777 174.207 174.990 -0.011 0.000 1.110 5 C CA -1.384 57.636 59.018 0.003 0.000 1.298 5 C CB 1.105 28.858 27.740 0.021 0.000 1.827 5 C HN 0.608 nan 8.230 nan 0.000 0.467 6 K N 2.146 122.541 120.400 -0.008 0.000 2.440 6 K HA 0.097 4.417 4.320 -0.000 0.000 0.270 6 K C -2.207 174.383 176.600 -0.017 0.000 0.980 6 K CA -0.488 55.790 56.287 -0.015 0.000 0.953 6 K CB 0.230 32.725 32.500 -0.008 0.000 0.925 6 K HN 0.341 nan 8.250 nan 0.000 0.497 7 P HA -0.006 nan 4.420 nan 0.000 0.238 7 P C 0.006 177.302 177.300 -0.007 0.000 1.714 7 P CA 0.295 63.379 63.100 -0.026 0.000 0.908 7 P CB -0.565 31.111 31.700 -0.040 0.000 1.893 8 T N -1.869 112.686 114.554 0.003 0.000 3.327 8 T HA 0.394 4.744 4.350 -0.000 0.000 0.241 8 T C -0.046 174.665 174.700 0.019 0.000 0.907 8 T CA -0.284 61.821 62.100 0.010 0.000 0.931 8 T CB -1.273 67.602 68.868 0.012 0.000 1.112 8 T HN 0.209 nan 8.240 nan 0.000 0.589 9 S N -0.620 115.091 115.700 0.019 0.000 2.972 9 S HA 0.163 4.633 4.470 -0.000 0.000 0.259 9 S C -3.567 171.053 174.600 0.034 0.000 0.686 9 S CA -1.416 56.800 58.200 0.027 0.000 0.797 9 S CB -0.545 62.676 63.200 0.036 0.000 1.004 9 S HN 0.195 nan 8.310 nan 0.000 0.580 10 P HA 0.407 nan 4.420 nan 0.000 0.262 10 P C 1.222 178.553 177.300 0.051 0.000 1.199 10 P CA 1.641 64.771 63.100 0.051 0.000 0.763 10 P CB 0.018 31.740 31.700 0.037 0.000 0.790 11 G N 3.185 112.027 108.800 0.070 0.000 2.163 11 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 11 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 11 G C 1.004 175.944 174.900 0.067 0.000 0.991 11 G CA -0.290 44.839 45.100 0.049 0.000 0.653 11 G HN 0.523 nan 8.290 nan 0.000 0.518 12 R N -0.454 120.091 120.500 0.074 0.000 2.437 12 R HA 0.249 4.589 4.340 -0.000 0.000 0.184 12 R C 2.293 178.619 176.300 0.043 0.000 0.850 12 R CA 0.642 56.779 56.100 0.062 0.000 1.073 12 R CB -0.504 29.824 30.300 0.047 0.000 1.336 12 R HN 0.365 nan 8.270 nan 0.000 0.640 13 R N 0.554 121.062 120.500 0.014 0.000 2.228 13 R HA -0.217 4.123 4.340 -0.000 0.000 0.264 13 R C 1.270 177.444 176.300 -0.211 0.000 1.179 13 R CA 2.071 58.107 56.100 -0.107 0.000 0.998 13 R CB -0.278 29.924 30.300 -0.163 0.000 0.885 13 R HN 0.384 nan 8.270 nan 0.000 0.466 14 H N -0.959 118.111 119.070 -0.000 0.000 2.506 14 H HA 0.160 4.716 4.556 -0.000 0.000 0.289 14 H C 0.382 175.709 175.328 -0.001 0.000 1.009 14 H CA 0.401 56.446 56.048 -0.004 0.000 1.303 14 H CB 0.158 29.913 29.762 -0.012 0.000 1.453 14 H HN -0.029 nan 8.280 nan 0.000 0.526 15 V N 3.124 123.111 119.914 0.122 0.000 2.742 15 V HA -0.141 3.979 4.120 -0.000 0.000 0.302 15 V C 0.557 176.684 176.094 0.054 0.000 1.133 15 V CA 0.710 63.058 62.300 0.079 0.000 1.284 15 V CB 0.248 32.120 31.823 0.082 0.000 0.850 15 V HN 0.082 nan 8.190 nan 0.000 0.494 16 V N 5.984 125.924 119.914 0.043 0.000 2.271 16 V HA 0.247 4.367 4.120 -0.000 0.000 0.259 16 V C 0.422 176.526 176.094 0.017 0.000 1.030 16 V CA -0.756 61.558 62.300 0.024 0.000 0.957 16 V CB 0.816 32.649 31.823 0.016 0.000 1.186 16 V HN 0.765 nan 8.190 nan 0.000 0.471 17 K N 1.969 122.383 120.400 0.025 0.000 2.350 17 K HA 0.309 4.629 4.320 -0.000 0.000 0.279 17 K C -0.392 176.208 176.600 -0.001 0.000 1.027 17 K CA 0.236 56.534 56.287 0.019 0.000 0.969 17 K CB 1.772 34.290 32.500 0.030 0.000 0.954 17 K HN 0.401 nan 8.250 nan 0.000 0.474 18 V N 4.252 124.157 119.914 -0.014 0.000 2.539 18 V HA 0.375 4.495 4.120 -0.000 0.000 0.292 18 V C -0.731 175.341 176.094 -0.036 0.000 1.045 18 V CA -0.525 61.762 62.300 -0.022 0.000 0.945 18 V CB 1.714 33.523 31.823 -0.023 0.000 0.993 18 V HN 0.406 nan 8.190 nan 0.000 0.464 19 V N 7.045 126.940 119.914 -0.032 0.000 2.315 19 V HA 0.333 4.453 4.120 -0.000 0.000 0.265 19 V C 0.278 176.349 176.094 -0.037 0.000 1.019 19 V CA -0.616 61.662 62.300 -0.037 0.000 0.824 19 V CB 0.387 32.195 31.823 -0.025 0.000 1.072 19 V HN 0.961 nan 8.190 nan 0.000 0.448 20 N N 6.213 124.882 118.700 -0.051 0.000 2.429 20 N HA 0.099 4.839 4.740 -0.000 0.000 0.271 20 N C -1.829 173.661 175.510 -0.033 0.000 1.272 20 N CA -0.650 52.376 53.050 -0.042 0.000 0.921 20 N CB 1.159 39.614 38.487 -0.053 0.000 1.128 20 N HN 0.435 nan 8.380 nan 0.000 0.481 21 P HA 0.119 nan 4.420 nan 0.000 0.269 21 P C 0.077 177.363 177.300 -0.022 0.000 1.478 21 P CA 0.363 63.448 63.100 -0.024 0.000 1.045 21 P CB 0.415 32.101 31.700 -0.022 0.000 1.512 22 E N -0.498 119.693 120.200 -0.016 0.000 2.481 22 E HA 0.123 4.473 4.350 -0.000 0.000 0.198 22 E C 0.099 176.701 176.600 0.003 0.000 1.027 22 E CA -0.177 56.217 56.400 -0.010 0.000 0.900 22 E CB 0.113 29.809 29.700 -0.007 0.000 0.993 22 E HN 0.060 nan 8.360 nan 0.000 0.482 23 L N 0.931 122.158 121.223 0.006 0.000 2.439 23 L HA 0.164 4.504 4.340 -0.000 0.000 0.261 23 L C 0.856 177.757 176.870 0.052 0.000 1.153 23 L CA 0.100 54.964 54.840 0.039 0.000 0.808 23 L CB 0.547 42.627 42.059 0.035 0.000 1.126 23 L HN 0.150 nan 8.230 nan 0.000 0.460 24 H N 1.421 120.500 119.070 0.016 0.000 2.294 24 H HA 0.269 4.825 4.556 -0.000 0.000 0.318 24 H C 0.094 175.437 175.328 0.025 0.000 1.644 24 H CA -0.030 56.030 56.048 0.021 0.000 1.466 24 H CB 1.253 31.032 29.762 0.029 0.000 1.735 24 H HN 0.413 nan 8.280 nan 0.000 0.676 25 K N -0.287 120.304 120.400 0.319 0.000 2.431 25 K HA 0.181 4.501 4.320 -0.000 0.000 0.213 25 K C 1.061 177.795 176.600 0.222 0.000 1.258 25 K CA 0.316 56.712 56.287 0.181 0.000 0.845 25 K CB -0.376 32.148 32.500 0.040 0.000 1.498 25 K HN 0.612 nan 8.250 nan 0.000 0.451 26 G N 2.055 111.035 108.800 0.299 0.000 2.653 26 G HA2 0.112 4.072 3.960 -0.000 0.000 0.265 26 G HA3 0.112 4.072 3.960 -0.000 0.000 0.265 26 G C -0.515 174.450 174.900 0.107 0.000 1.237 26 G CA -0.367 44.830 45.100 0.161 0.000 0.946 26 G HN 0.080 nan 8.290 nan 0.000 0.522 27 K N 1.506 121.951 120.400 0.076 0.000 2.569 27 K HA -0.037 4.283 4.320 -0.000 0.000 0.280 27 K C -1.052 175.595 176.600 0.078 0.000 0.984 27 K CA -0.410 55.917 56.287 0.066 0.000 1.064 27 K CB 0.519 33.048 32.500 0.049 0.000 0.866 27 K HN 0.310 nan 8.250 nan 0.000 0.492 28 P HA -0.167 nan 4.420 nan 0.000 0.200 28 P C -0.144 177.331 177.300 0.292 0.000 1.007 28 P CA 1.285 64.490 63.100 0.174 0.000 0.916 28 P CB 0.141 31.961 31.700 0.200 0.000 0.696 29 F N -2.001 117.974 119.950 0.042 0.000 3.483 29 F HA 0.519 5.046 4.527 -0.000 0.000 0.393 29 F C 0.985 176.763 175.800 -0.036 0.000 1.240 29 F CA -0.721 57.258 58.000 -0.035 0.000 1.320 29 F CB 0.239 39.161 39.000 -0.130 0.000 1.965 29 F HN 0.148 nan 8.300 nan 0.000 0.715 30 A N 4.648 127.343 122.820 -0.207 0.000 1.954 30 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 30 A C -0.706 176.761 177.584 -0.195 0.000 1.199 30 A CA 2.230 54.161 52.037 -0.178 0.000 0.657 30 A CB -1.654 17.228 19.000 -0.197 0.000 0.823 30 A HN 0.574 nan 8.150 nan 0.000 0.463 31 P HA -0.032 nan 4.420 nan 0.000 0.234 31 P C 0.022 177.294 177.300 -0.047 0.000 1.162 31 P CA 0.974 63.946 63.100 -0.213 0.000 0.759 31 P CB -0.105 31.421 31.700 -0.290 0.000 0.813 32 L N -2.009 119.211 121.223 -0.005 0.000 2.669 32 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 32 L C -0.006 176.910 176.870 0.078 0.000 1.441 32 L CA -0.104 54.755 54.840 0.031 0.000 0.745 32 L CB 0.360 42.388 42.059 -0.052 0.000 1.044 32 L HN -0.116 nan 8.230 nan 0.000 0.523 33 L N 0.196 121.453 121.223 0.058 0.000 2.307 33 L HA 0.724 5.064 4.340 -0.000 0.000 0.252 33 L C -0.548 176.379 176.870 0.096 0.000 1.191 33 L CA -0.613 54.273 54.840 0.078 0.000 1.206 33 L CB 2.232 44.325 42.059 0.057 0.000 1.687 33 L HN 0.335 nan 8.230 nan 0.000 0.520 34 E N -1.549 118.710 120.200 0.098 0.000 2.215 34 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 34 E C -0.871 175.779 176.600 0.083 0.000 1.425 34 E CA -0.728 55.725 56.400 0.089 0.000 0.942 34 E CB 0.726 30.491 29.700 0.110 0.000 1.504 34 E HN 0.222 nan 8.360 nan 0.000 0.424 35 K N 0.423 120.860 120.400 0.062 0.000 1.968 35 K HA -0.177 4.143 4.320 -0.000 0.000 0.222 35 K C 1.039 177.673 176.600 0.057 0.000 1.043 35 K CA 2.496 58.811 56.287 0.047 0.000 0.991 35 K CB -0.765 31.753 32.500 0.030 0.000 0.744 35 K HN 0.666 nan 8.250 nan 0.000 0.445 36 N N -1.428 117.297 118.700 0.042 0.000 3.926 36 N HA -0.255 4.485 4.740 -0.000 0.000 0.236 36 N C -1.015 174.509 175.510 0.023 0.000 0.251 36 N CA 2.393 55.462 53.050 0.032 0.000 3.141 36 N CB -1.333 37.201 38.487 0.078 0.000 1.392 36 N HN 0.473 nan 8.380 nan 0.000 0.281 37 S N -0.204 115.517 115.700 0.036 0.000 3.278 37 S HA -0.140 4.330 4.470 -0.000 0.000 0.857 37 S C -0.525 174.092 174.600 0.029 0.000 1.108 37 S CA 0.940 59.159 58.200 0.031 0.000 1.109 37 S CB -0.321 62.892 63.200 0.021 0.000 0.774 37 S HN 0.614 nan 8.310 nan 0.000 0.261 38 K N 2.208 122.629 120.400 0.035 0.000 2.187 38 K HA 0.273 4.593 4.320 -0.000 0.000 0.247 38 K C 1.572 178.187 176.600 0.025 0.000 1.019 38 K CA 0.398 56.706 56.287 0.036 0.000 0.893 38 K CB 0.551 33.078 32.500 0.044 0.000 1.025 38 K HN 0.924 nan 8.250 nan 0.000 0.500 39 S N -1.548 114.167 115.700 0.025 0.000 2.649 39 S HA 0.121 4.591 4.470 -0.000 0.000 0.246 39 S C 1.118 175.730 174.600 0.020 0.000 1.057 39 S CA 0.343 58.554 58.200 0.017 0.000 1.051 39 S CB 0.303 63.510 63.200 0.012 0.000 1.018 39 S HN 0.849 nan 8.310 nan 0.000 0.569 40 G N 1.774 110.591 108.800 0.028 0.000 2.296 40 G HA2 0.026 3.986 3.960 -0.000 0.000 0.282 40 G HA3 0.026 3.986 3.960 -0.000 0.000 0.282 40 G C 1.096 176.009 174.900 0.022 0.000 1.014 40 G CA 0.299 45.416 45.100 0.028 0.000 0.812 40 G HN 1.895 nan 8.290 nan 0.000 0.508 41 G N -1.672 107.142 108.800 0.023 0.000 2.356 41 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.296 41 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.296 41 G C 0.273 175.179 174.900 0.010 0.000 1.022 41 G CA 1.296 46.406 45.100 0.018 0.000 0.961 41 G HN 1.017 nan 8.290 nan 0.000 0.510 42 R N -0.750 119.755 120.500 0.008 0.000 2.832 42 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 42 R C 0.517 176.818 176.300 0.001 0.000 0.996 42 R CA -0.663 55.441 56.100 0.006 0.000 0.977 42 R CB 1.002 31.306 30.300 0.008 0.000 1.168 42 R HN 0.359 nan 8.270 nan 0.000 0.482 43 N N -0.459 118.242 118.700 0.000 0.000 2.491 43 N HA 0.151 4.891 4.740 -0.000 0.000 0.279 43 N C 0.170 175.678 175.510 -0.003 0.000 1.236 43 N CA -0.796 52.252 53.050 -0.004 0.000 0.982 43 N CB 0.793 39.277 38.487 -0.006 0.000 1.194 43 N HN 0.475 nan 8.380 nan 0.000 0.582 44 N N 1.069 119.766 118.700 -0.005 0.000 2.062 44 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 44 N C 0.759 176.267 175.510 -0.002 0.000 1.042 44 N CA 1.314 54.361 53.050 -0.004 0.000 0.845 44 N CB -1.026 37.458 38.487 -0.006 0.000 1.024 44 N HN 0.499 nan 8.380 nan 0.000 0.424 45 N N 0.473 119.172 118.700 -0.003 0.000 2.503 45 N HA -0.090 4.650 4.740 -0.000 0.000 0.189 45 N C 1.420 176.932 175.510 0.003 0.000 1.048 45 N CA 1.194 54.244 53.050 -0.000 0.000 0.905 45 N CB -0.476 38.011 38.487 -0.001 0.000 0.951 45 N HN 0.559 nan 8.380 nan 0.000 0.446 46 G N -0.094 108.707 108.800 0.003 0.000 2.507 46 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.240 46 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.240 46 G C 0.334 175.239 174.900 0.008 0.000 1.119 46 G CA 0.357 45.460 45.100 0.005 0.000 0.664 46 G HN 0.414 nan 8.290 nan 0.000 0.516 47 R N 0.553 121.059 120.500 0.010 0.000 2.640 47 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 47 R C 0.676 176.987 176.300 0.017 0.000 1.024 47 R CA 0.087 56.198 56.100 0.017 0.000 1.085 47 R CB 0.340 30.652 30.300 0.021 0.000 0.963 47 R HN 0.413 nan 8.270 nan 0.000 0.426 48 I N 2.053 122.639 120.570 0.026 0.000 2.496 48 I HA -0.050 4.120 4.170 -0.000 0.000 0.285 48 I C 1.720 177.854 176.117 0.028 0.000 1.080 48 I CA 0.280 61.595 61.300 0.024 0.000 1.404 48 I CB 1.400 39.414 38.000 0.024 0.000 1.403 48 I HN 0.820 nan 8.210 nan 0.000 0.539 49 T N -0.295 114.264 114.554 0.008 0.000 3.071 49 T HA 0.079 4.429 4.350 -0.000 0.000 0.239 49 T C 0.713 175.406 174.700 -0.011 0.000 0.997 49 T CA 0.323 62.415 62.100 -0.013 0.000 1.134 49 T CB 0.164 69.017 68.868 -0.025 0.000 0.928 49 T HN 0.628 nan 8.240 nan 0.000 0.453 50 T N 0.473 115.030 114.554 0.004 0.000 2.824 50 T HA 0.779 5.129 4.350 -0.000 0.000 0.282 50 T C -0.519 174.185 174.700 0.006 0.000 0.993 50 T CA -0.997 61.114 62.100 0.019 0.000 0.967 50 T CB 2.615 71.500 68.868 0.028 0.000 0.960 50 T HN 0.147 nan 8.240 nan 0.000 0.441 51 R N 0.687 121.171 120.500 -0.027 0.000 2.571 51 R HA 0.502 4.842 4.340 -0.000 0.000 0.259 51 R C 0.416 176.633 176.300 -0.138 0.000 1.226 51 R CA -0.262 55.701 56.100 -0.228 0.000 1.157 51 R CB -0.264 29.648 30.300 -0.647 0.000 1.220 51 R HN 1.023 nan 8.270 nan 0.000 0.605 52 H N -2.589 116.514 119.070 0.055 0.000 2.921 52 H HA -0.205 4.351 4.556 -0.000 0.000 0.281 52 H C -0.580 174.774 175.328 0.043 0.000 1.165 52 H CA 0.672 56.747 56.048 0.045 0.000 1.151 52 H CB -1.600 28.188 29.762 0.044 0.000 1.311 52 H HN 0.284 nan 8.280 nan 0.000 0.361 53 I N 0.095 120.723 120.570 0.097 0.000 2.406 53 I HA 0.680 4.850 4.170 -0.000 0.000 0.290 53 I C 0.299 176.455 176.117 0.065 0.000 0.999 53 I CA 0.613 61.964 61.300 0.085 0.000 1.124 53 I CB 1.808 39.851 38.000 0.072 0.000 1.289 53 I HN 0.336 nan 8.210 nan 0.000 0.441 54 G N 4.329 113.173 108.800 0.073 0.000 2.046 54 G HA2 0.615 4.575 3.960 -0.000 0.000 0.245 54 G HA3 0.615 4.575 3.960 -0.000 0.000 0.245 54 G C -0.658 174.289 174.900 0.077 0.000 1.723 54 G CA 0.014 45.153 45.100 0.066 0.000 0.909 54 G HN 1.681 nan 8.290 nan 0.000 0.737 55 G N -0.056 108.794 108.800 0.083 0.000 2.293 55 G HA2 0.655 4.615 3.960 -0.000 0.000 0.282 55 G HA3 0.655 4.615 3.960 -0.000 0.000 0.282 55 G C 1.022 176.000 174.900 0.129 0.000 1.299 55 G CA 1.491 46.651 45.100 0.099 0.000 1.018 55 G HN 2.875 nan 8.290 nan 0.000 0.478 56 G N -0.898 108.006 108.800 0.172 0.000 3.675 56 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.275 56 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.275 56 G C 0.126 175.174 174.900 0.247 0.000 1.648 56 G CA 1.077 46.331 45.100 0.257 0.000 1.093 56 G HN 1.822 nan 8.290 nan 0.000 0.617 57 H N 0.438 119.554 119.070 0.077 0.000 2.974 57 H HA 0.338 4.894 4.556 -0.000 0.000 0.366 57 H C 0.831 176.185 175.328 0.044 0.000 1.155 57 H CA -0.268 55.809 56.048 0.049 0.000 1.186 57 H CB 1.902 31.686 29.762 0.038 0.000 1.799 57 H HN 0.411 nan 8.280 nan 0.000 0.541 58 K N 1.200 121.643 120.400 0.073 0.000 2.074 58 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 58 K C -0.134 176.525 176.600 0.099 0.000 1.048 58 K CA 1.131 57.458 56.287 0.065 0.000 0.926 58 K CB 0.049 32.568 32.500 0.033 0.000 0.713 58 K HN 0.579 nan 8.250 nan 0.000 0.444 59 Q N -1.216 118.665 119.800 0.135 0.000 3.147 59 Q HA -0.170 4.170 4.340 -0.000 0.000 0.042 59 Q C -1.248 174.808 176.000 0.094 0.000 1.663 59 Q CA 0.174 56.041 55.803 0.107 0.000 0.283 59 Q CB -0.569 28.228 28.738 0.099 0.000 0.585 59 Q HN 0.489 nan 8.270 nan 0.000 0.322 60 A N 4.139 127.008 122.820 0.081 0.000 2.273 60 A HA 0.460 4.780 4.320 -0.000 0.000 0.320 60 A C -0.726 176.926 177.584 0.113 0.000 1.358 60 A CA -0.408 51.685 52.037 0.095 0.000 0.910 60 A CB 0.338 19.381 19.000 0.072 0.000 1.159 60 A HN 0.583 nan 8.150 nan 0.000 0.526 61 Y N 2.242 122.555 120.300 0.022 0.000 2.861 61 Y HA 0.136 4.686 4.550 -0.000 0.000 0.344 61 Y C 0.574 176.499 175.900 0.042 0.000 1.272 61 Y CA 0.970 59.083 58.100 0.021 0.000 1.502 61 Y CB 0.437 38.917 38.460 0.033 0.000 1.333 61 Y HN 0.709 nan 8.280 nan 0.000 0.634 62 R N 4.567 124.643 120.500 -0.706 0.000 2.778 62 R HA 0.283 4.623 4.340 -0.000 0.000 0.277 62 R C 0.539 176.451 176.300 -0.647 0.000 0.977 62 R CA -0.643 55.203 56.100 -0.423 0.000 0.950 62 R CB 0.754 30.861 30.300 -0.321 0.000 1.165 62 R HN 0.609 nan 8.270 nan 0.000 0.474 63 I N 0.582 121.079 120.570 -0.123 0.000 2.072 63 I HA -0.102 4.068 4.170 -0.000 0.000 0.235 63 I C 0.213 176.244 176.117 -0.142 0.000 1.058 63 I CA 1.180 62.440 61.300 -0.066 0.000 1.320 63 I CB -0.530 37.484 38.000 0.022 0.000 1.047 63 I HN 0.355 nan 8.210 nan 0.000 0.397 64 V N 2.062 121.910 119.914 -0.110 0.000 3.419 64 V HA -0.202 3.918 4.120 -0.000 0.000 0.488 64 V C -0.149 175.739 176.094 -0.344 0.000 0.682 64 V CA -0.060 62.047 62.300 -0.323 0.000 2.031 64 V CB -0.864 30.559 31.823 -0.667 0.000 2.473 64 V HN 0.596 nan 8.190 nan 0.000 0.503 65 D N 5.305 125.561 120.400 -0.240 0.000 2.522 65 D HA 0.420 5.060 4.640 -0.000 0.000 0.218 65 D C 0.648 176.866 176.300 -0.136 0.000 1.149 65 D CA -0.071 53.855 54.000 -0.123 0.000 0.981 65 D CB 0.067 40.856 40.800 -0.018 0.000 1.041 65 D HN 0.358 nan 8.370 nan 0.000 0.518 66 F N 2.058 122.025 119.950 0.027 0.000 2.000 66 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 66 F C 1.554 177.359 175.800 0.008 0.000 1.159 66 F CA 0.602 58.609 58.000 0.012 0.000 1.171 66 F CB -0.237 38.778 39.000 0.025 0.000 0.971 66 F HN 0.167 nan 8.300 nan 0.000 0.479 67 K N 2.086 122.626 120.400 0.232 0.000 2.336 67 K HA 0.162 4.482 4.320 -0.000 0.000 0.290 67 K C -0.422 176.226 176.600 0.079 0.000 1.067 67 K CA -0.019 56.341 56.287 0.122 0.000 0.962 67 K CB 0.314 32.871 32.500 0.095 0.000 1.008 67 K HN 0.169 nan 8.250 nan 0.000 0.467 68 R N 3.990 124.529 120.500 0.064 0.000 3.171 68 R HA 0.087 4.427 4.340 -0.000 0.000 0.241 68 R C -0.147 176.178 176.300 0.041 0.000 1.421 68 R CA -0.314 55.819 56.100 0.055 0.000 1.444 68 R CB 0.065 30.401 30.300 0.059 0.000 1.247 68 R HN 0.765 nan 8.270 nan 0.000 0.636 69 N N 1.592 120.303 118.700 0.018 0.000 2.125 69 N HA -0.110 4.630 4.740 -0.000 0.000 0.241 69 N C 0.448 175.935 175.510 -0.039 0.000 1.273 69 N CA 0.098 53.144 53.050 -0.008 0.000 0.947 69 N CB -0.110 38.365 38.487 -0.020 0.000 1.036 69 N HN 0.047 nan 8.380 nan 0.000 0.409 70 K N 0.883 121.222 120.400 -0.102 0.000 3.078 70 K HA -0.179 4.141 4.320 -0.000 0.000 0.261 70 K C -1.269 175.264 176.600 -0.110 0.000 0.947 70 K CA 0.482 56.645 56.287 -0.205 0.000 0.702 70 K CB -1.452 30.753 32.500 -0.491 0.000 1.318 70 K HN 0.426 nan 8.250 nan 0.000 0.473 71 D N -0.820 119.556 120.400 -0.040 0.000 2.346 71 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 71 D C 1.382 177.691 176.300 0.016 0.000 1.308 71 D CA 1.007 55.012 54.000 0.008 0.000 0.987 71 D CB 0.095 40.899 40.800 0.007 0.000 1.114 71 D HN 0.284 nan 8.370 nan 0.000 0.529 72 G N -0.662 108.156 108.800 0.030 0.000 2.420 72 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.305 72 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.305 72 G C -0.247 174.677 174.900 0.040 0.000 0.971 72 G CA 0.250 45.368 45.100 0.030 0.000 0.843 72 G HN 0.254 nan 8.290 nan 0.000 0.512 73 I N 0.737 121.352 120.570 0.075 0.000 2.512 73 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 73 I C -2.254 173.977 176.117 0.189 0.000 1.069 73 I CA -3.249 58.118 61.300 0.112 0.000 1.056 73 I CB 2.026 40.081 38.000 0.090 0.000 1.229 73 I HN -0.161 nan 8.210 nan 0.000 0.429 74 P HA 0.321 nan 4.420 nan 0.000 0.271 74 P C -0.847 176.475 177.300 0.035 0.000 1.216 74 P CA -0.139 62.999 63.100 0.064 0.000 0.771 74 P CB 1.488 33.206 31.700 0.031 0.000 0.864 75 A N 2.992 125.734 122.820 -0.129 0.000 2.475 75 A HA 0.662 4.982 4.320 -0.000 0.000 0.301 75 A C -0.640 176.789 177.584 -0.258 0.000 1.059 75 A CA -0.690 51.128 52.037 -0.365 0.000 0.710 75 A CB 1.946 20.240 19.000 -1.177 0.000 1.288 75 A HN 0.414 nan 8.150 nan 0.000 0.408 76 V N 0.861 120.645 119.914 -0.217 0.000 2.531 76 V HA 0.744 4.864 4.120 -0.000 0.000 0.301 76 V C 0.056 176.066 176.094 -0.140 0.000 1.034 76 V CA -0.682 61.534 62.300 -0.141 0.000 0.865 76 V CB 0.781 32.552 31.823 -0.086 0.000 0.995 76 V HN 1.510 nan 8.190 nan 0.000 0.424 77 V N 2.164 122.009 119.914 -0.115 0.000 2.599 77 V HA 0.391 4.511 4.120 -0.000 0.000 0.300 77 V C 0.897 176.948 176.094 -0.071 0.000 1.034 77 V CA 0.359 62.602 62.300 -0.096 0.000 1.115 77 V CB 0.181 31.964 31.823 -0.066 0.000 0.934 77 V HN 1.026 nan 8.190 nan 0.000 0.485 78 E N 3.764 123.919 120.200 -0.076 0.000 2.094 78 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 78 E C 0.899 177.488 176.600 -0.017 0.000 0.950 78 E CA 0.572 56.938 56.400 -0.056 0.000 0.842 78 E CB 0.382 30.028 29.700 -0.091 0.000 0.816 78 E HN 0.929 nan 8.360 nan 0.000 0.465 79 R N -0.450 120.040 120.500 -0.016 0.000 3.212 79 R HA 0.717 5.056 4.340 -0.000 0.000 0.240 79 R C -1.318 175.005 176.300 0.038 0.000 1.470 79 R CA -0.835 55.290 56.100 0.041 0.000 1.041 79 R CB 0.806 31.137 30.300 0.051 0.000 1.494 79 R HN -0.142 nan 8.270 nan 0.000 0.502 80 L N 0.251 121.517 121.223 0.071 0.000 2.549 80 L HA 0.429 4.769 4.340 -0.000 0.000 0.259 80 L C -0.818 176.098 176.870 0.077 0.000 0.934 80 L CA -0.571 54.298 54.840 0.048 0.000 0.865 80 L CB 2.181 44.263 42.059 0.037 0.000 1.352 80 L HN 0.909 nan 8.230 nan 0.000 0.410 81 E N 0.738 120.959 120.200 0.036 0.000 2.415 81 E HA 0.377 4.727 4.350 -0.000 0.000 0.255 81 E C -1.525 175.138 176.600 0.104 0.000 0.936 81 E CA -0.761 55.680 56.400 0.067 0.000 0.876 81 E CB 2.278 32.001 29.700 0.039 0.000 1.696 81 E HN 0.456 nan 8.360 nan 0.000 0.435 82 Y N 0.705 120.970 120.300 -0.059 0.000 2.328 82 Y HA 0.237 4.787 4.550 -0.000 0.000 0.336 82 Y C -0.857 174.987 175.900 -0.094 0.000 0.960 82 Y CA -0.915 57.144 58.100 -0.068 0.000 1.134 82 Y CB 1.432 39.872 38.460 -0.034 0.000 1.166 82 Y HN 0.380 nan 8.280 nan 0.000 0.464 83 D N 9.094 129.194 120.400 -0.500 0.000 2.411 83 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 83 D C -1.752 174.048 176.300 -0.833 0.000 1.156 83 D CA -2.423 51.246 54.000 -0.553 0.000 0.874 83 D CB 1.553 42.116 40.800 -0.395 0.000 1.034 83 D HN 0.391 nan 8.370 nan 0.000 0.502 84 P HA -0.125 nan 4.420 nan 0.000 0.227 84 P C 0.097 177.267 177.300 -0.216 0.000 1.145 84 P CA 0.717 63.503 63.100 -0.524 0.000 0.769 84 P CB 0.336 31.889 31.700 -0.244 0.000 0.769 85 N N -0.230 118.374 118.700 -0.159 0.000 2.336 85 N HA 0.022 4.762 4.740 -0.000 0.000 0.189 85 N C 0.459 175.990 175.510 0.036 0.000 1.113 85 N CA 0.042 53.101 53.050 0.016 0.000 0.858 85 N CB 0.060 38.647 38.487 0.166 0.000 0.970 85 N HN 0.331 nan 8.380 nan 0.000 0.471 86 R N -1.717 118.759 120.500 -0.039 0.000 2.579 86 R HA 0.284 4.624 4.340 -0.000 0.000 0.260 86 R C 0.010 176.339 176.300 0.049 0.000 1.103 86 R CA -0.473 55.643 56.100 0.027 0.000 0.942 86 R CB 0.614 30.945 30.300 0.051 0.000 1.251 86 R HN -0.029 nan 8.270 nan 0.000 0.450 87 S N 1.852 117.586 115.700 0.056 0.000 2.353 87 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 87 S C 1.490 176.111 174.600 0.034 0.000 1.035 87 S CA 0.917 59.119 58.200 0.003 0.000 1.025 87 S CB -0.521 62.502 63.200 -0.295 0.000 0.902 87 S HN 0.841 nan 8.310 nan 0.000 0.440 88 A N 2.420 125.242 122.820 0.003 0.000 2.339 88 A HA 0.300 4.620 4.320 -0.000 0.000 0.272 88 A C 0.646 178.296 177.584 0.110 0.000 1.182 88 A CA 0.052 52.108 52.037 0.032 0.000 0.819 88 A CB -0.391 18.637 19.000 0.047 0.000 1.115 88 A HN 0.628 nan 8.150 nan 0.000 0.512 89 N N -2.296 116.448 118.700 0.074 0.000 2.776 89 N HA 0.754 5.494 4.740 -0.000 0.000 0.319 89 N C -1.157 174.348 175.510 -0.009 0.000 1.316 89 N CA -0.582 52.514 53.050 0.077 0.000 0.890 89 N CB 1.108 39.628 38.487 0.055 0.000 1.165 89 N HN 0.542 nan 8.380 nan 0.000 0.596 90 I N -0.333 120.206 120.570 -0.051 0.000 2.842 90 I HA 0.483 4.653 4.170 -0.000 0.000 0.297 90 I C -1.641 174.416 176.117 -0.100 0.000 1.380 90 I CA -0.409 60.803 61.300 -0.147 0.000 1.018 90 I CB 2.120 39.905 38.000 -0.357 0.000 1.311 90 I HN 0.562 nan 8.210 nan 0.000 0.439 91 A N 5.076 127.861 122.820 -0.059 0.000 2.475 91 A HA 0.800 5.120 4.320 -0.000 0.000 0.301 91 A C -1.823 175.805 177.584 0.073 0.000 1.059 91 A CA -0.494 51.544 52.037 0.001 0.000 0.710 91 A CB 1.684 20.675 19.000 -0.015 0.000 1.288 91 A HN 0.510 nan 8.150 nan 0.000 0.408 92 L N 2.687 123.930 121.223 0.035 0.000 2.290 92 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 92 L C 1.118 177.920 176.870 -0.114 0.000 1.078 92 L CA 0.368 55.183 54.840 -0.041 0.000 0.815 92 L CB 1.429 43.397 42.059 -0.153 0.000 1.162 92 L HN 0.634 nan 8.230 nan 0.000 0.435 93 V N 6.060 125.887 119.914 -0.145 0.000 2.256 93 V HA 0.048 4.168 4.120 -0.000 0.000 0.240 93 V C 0.646 176.574 176.094 -0.277 0.000 1.036 93 V CA 0.756 62.918 62.300 -0.231 0.000 1.008 93 V CB -0.134 31.536 31.823 -0.255 0.000 0.648 93 V HN 0.883 nan 8.190 nan 0.000 0.453 94 L N 0.336 121.443 121.223 -0.194 0.000 3.291 94 L HA -0.215 4.125 4.340 -0.000 0.000 0.659 94 L C -1.089 175.692 176.870 -0.147 0.000 1.042 94 L CA 0.576 55.346 54.840 -0.118 0.000 1.256 94 L CB -1.374 40.616 42.059 -0.114 0.000 1.596 94 L HN 0.414 nan 8.230 nan 0.000 0.819 95 Y N 4.204 124.477 120.300 -0.045 0.000 2.326 95 Y HA 0.262 4.812 4.550 -0.000 0.000 0.333 95 Y C 1.619 177.504 175.900 -0.025 0.000 1.240 95 Y CA -0.423 57.659 58.100 -0.031 0.000 1.365 95 Y CB 0.516 38.959 38.460 -0.027 0.000 1.289 95 Y HN 0.330 nan 8.280 nan 0.000 0.548 96 K N 1.500 121.973 120.400 0.121 0.000 2.665 96 K HA -0.107 4.213 4.320 -0.000 0.000 0.196 96 K C -0.053 176.588 176.600 0.068 0.000 1.021 96 K CA 0.671 56.997 56.287 0.066 0.000 1.066 96 K CB -0.321 32.205 32.500 0.043 0.000 0.849 96 K HN 0.743 nan 8.250 nan 0.000 0.500 97 D N -1.207 119.250 120.400 0.095 0.000 2.818 97 D HA 0.090 4.730 4.640 -0.000 0.000 0.250 97 D C 1.311 177.637 176.300 0.043 0.000 1.496 97 D CA 1.172 55.204 54.000 0.052 0.000 1.192 97 D CB 0.312 41.129 40.800 0.028 0.000 0.963 97 D HN 0.062 nan 8.370 nan 0.000 0.259 98 G N -0.497 108.329 108.800 0.043 0.000 2.789 98 G HA2 0.098 4.058 3.960 -0.000 0.000 0.164 98 G HA3 0.098 4.058 3.960 -0.000 0.000 0.164 98 G C -0.134 174.795 174.900 0.047 0.000 1.279 98 G CA -0.068 45.052 45.100 0.034 0.000 0.741 98 G HN 0.355 nan 8.290 nan 0.000 0.685 99 E N 0.795 121.007 120.200 0.019 0.000 2.492 99 E HA 0.150 4.500 4.350 -0.000 0.000 0.266 99 E C -0.507 176.156 176.600 0.104 0.000 1.047 99 E CA 0.490 56.903 56.400 0.022 0.000 0.968 99 E CB 0.296 29.968 29.700 -0.047 0.000 0.960 99 E HN 0.236 nan 8.360 nan 0.000 0.452 100 R N 3.306 123.847 120.500 0.069 0.000 2.518 100 R HA 0.358 4.698 4.340 -0.000 0.000 0.296 100 R C -0.568 175.715 176.300 -0.028 0.000 1.080 100 R CA -0.640 55.493 56.100 0.054 0.000 0.922 100 R CB 1.629 31.882 30.300 -0.078 0.000 1.184 100 R HN 0.446 nan 8.270 nan 0.000 0.445 101 R N 1.433 121.964 120.500 0.051 0.000 2.758 101 R HA 0.364 4.704 4.340 -0.000 0.000 0.265 101 R C -0.678 175.594 176.300 -0.048 0.000 1.016 101 R CA -1.034 55.054 56.100 -0.019 0.000 1.040 101 R CB 1.097 31.435 30.300 0.063 0.000 1.152 101 R HN 0.332 nan 8.270 nan 0.000 0.503 102 Y N 1.241 121.492 120.300 -0.082 0.000 2.359 102 Y HA 0.183 4.733 4.550 -0.000 0.000 0.334 102 Y C 0.247 176.057 175.900 -0.150 0.000 1.058 102 Y CA -0.605 57.415 58.100 -0.133 0.000 1.244 102 Y CB 0.432 38.791 38.460 -0.169 0.000 1.187 102 Y HN 0.352 nan 8.280 nan 0.000 0.510 103 I N 4.919 125.527 120.570 0.063 0.000 2.441 103 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 103 I C -1.197 174.867 176.117 -0.089 0.000 0.994 103 I CA -1.093 60.179 61.300 -0.045 0.000 1.144 103 I CB 1.088 39.060 38.000 -0.047 0.000 1.314 103 I HN 0.389 nan 8.210 nan 0.000 0.445 104 L N 7.996 129.138 121.223 -0.136 0.000 2.600 104 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 104 L C 0.482 177.327 176.870 -0.041 0.000 1.139 104 L CA 0.348 55.123 54.840 -0.108 0.000 0.933 104 L CB -0.654 41.337 42.059 -0.114 0.000 1.266 104 L HN 0.778 nan 8.230 nan 0.000 0.471 105 A N 7.870 130.687 122.820 -0.006 0.000 2.561 105 A HA 0.343 4.663 4.320 -0.000 0.000 0.251 105 A C -2.028 175.632 177.584 0.126 0.000 1.062 105 A CA -0.586 51.475 52.037 0.040 0.000 0.761 105 A CB -0.749 18.262 19.000 0.018 0.000 0.986 105 A HN 0.622 nan 8.150 nan 0.000 0.510 106 P HA 0.263 nan 4.420 nan 0.000 0.344 106 P C 0.598 177.932 177.300 0.058 0.000 1.321 106 P CA -0.337 62.906 63.100 0.239 0.000 0.773 106 P CB 0.432 32.316 31.700 0.307 0.000 1.723 107 K N -1.401 118.990 120.400 -0.015 0.000 2.296 107 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 107 K C 0.953 177.543 176.600 -0.016 0.000 1.048 107 K CA 0.956 57.220 56.287 -0.038 0.000 0.966 107 K CB -0.818 31.632 32.500 -0.082 0.000 0.754 107 K HN 0.367 nan 8.250 nan 0.000 0.466 108 G N 1.957 110.758 108.800 0.002 0.000 3.288 108 G HA2 0.344 4.304 3.960 -0.000 0.000 0.337 108 G HA3 0.344 4.304 3.960 -0.000 0.000 0.337 108 G C 0.217 175.123 174.900 0.009 0.000 1.142 108 G CA -0.657 44.444 45.100 0.002 0.000 1.304 108 G HN 0.120 nan 8.290 nan 0.000 0.475 109 L N 0.819 122.046 121.223 0.006 0.000 2.622 109 L HA 0.112 4.452 4.340 -0.000 0.000 0.233 109 L C 1.808 178.678 176.870 -0.000 0.000 1.156 109 L CA 0.143 54.987 54.840 0.007 0.000 0.866 109 L CB -0.300 41.762 42.059 0.005 0.000 0.980 109 L HN 0.377 nan 8.230 nan 0.000 0.448 110 K N 2.016 122.413 120.400 -0.004 0.000 2.518 110 K HA 0.129 4.449 4.320 -0.000 0.000 0.276 110 K C 0.045 176.639 176.600 -0.011 0.000 0.974 110 K CA 0.134 56.417 56.287 -0.008 0.000 0.986 110 K CB 0.554 33.048 32.500 -0.009 0.000 0.901 110 K HN 0.111 nan 8.250 nan 0.000 0.497 111 A N 3.104 125.917 122.820 -0.011 0.000 2.280 111 A HA 0.523 4.843 4.320 -0.000 0.000 0.320 111 A C 0.664 178.237 177.584 -0.018 0.000 1.366 111 A CA 0.257 52.285 52.037 -0.014 0.000 0.938 111 A CB 0.255 19.251 19.000 -0.007 0.000 1.157 111 A HN 0.984 nan 8.150 nan 0.000 0.536 112 G N 2.106 110.891 108.800 -0.026 0.000 2.273 112 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.162 112 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.162 112 G C -0.484 174.398 174.900 -0.030 0.000 1.006 112 G CA -0.274 44.809 45.100 -0.027 0.000 0.704 112 G HN 0.638 nan 8.290 nan 0.000 0.487 113 D N 1.290 121.671 120.400 -0.032 0.000 2.401 113 D HA 0.295 4.935 4.640 -0.000 0.000 0.254 113 D C 0.481 176.753 176.300 -0.045 0.000 1.192 113 D CA 0.531 54.513 54.000 -0.031 0.000 0.885 113 D CB 1.063 41.847 40.800 -0.026 0.000 1.147 113 D HN 0.402 nan 8.370 nan 0.000 0.478 114 Q N 2.666 122.444 119.800 -0.037 0.000 2.349 114 Q HA 0.367 4.707 4.340 -0.000 0.000 0.254 114 Q C -0.065 175.912 176.000 -0.038 0.000 0.980 114 Q CA -0.469 55.307 55.803 -0.044 0.000 0.924 114 Q CB 0.553 29.274 28.738 -0.029 0.000 1.209 114 Q HN 0.584 nan 8.270 nan 0.000 0.445 115 I N -0.503 120.031 120.570 -0.059 0.000 3.217 115 I HA 0.645 4.815 4.170 -0.000 0.000 0.308 115 I C -0.751 175.353 176.117 -0.023 0.000 1.091 115 I CA -0.919 60.358 61.300 -0.039 0.000 1.013 115 I CB 2.126 40.094 38.000 -0.052 0.000 1.250 115 I HN 0.557 nan 8.210 nan 0.000 0.496 116 Q N 0.340 120.147 119.800 0.012 0.000 2.756 116 Q HA 0.409 4.749 4.340 -0.000 0.000 0.295 116 Q C -1.857 174.182 176.000 0.065 0.000 0.903 116 Q CA -0.811 55.025 55.803 0.056 0.000 0.768 116 Q CB 2.455 31.223 28.738 0.049 0.000 1.472 116 Q HN 0.938 nan 8.270 nan 0.000 0.416 117 S N -0.759 114.991 115.700 0.084 0.000 2.571 117 S HA 0.969 5.439 4.470 -0.000 0.000 0.284 117 S C -0.536 174.093 174.600 0.048 0.000 1.128 117 S CA -0.197 58.041 58.200 0.063 0.000 0.970 117 S CB 1.994 65.236 63.200 0.070 0.000 1.039 117 S HN 0.922 nan 8.310 nan 0.000 0.485 118 G N 0.792 109.614 108.800 0.035 0.000 2.411 118 G HA2 0.419 4.379 3.960 -0.000 0.000 0.295 118 G HA3 0.419 4.379 3.960 -0.000 0.000 0.295 118 G C 0.038 174.950 174.900 0.021 0.000 1.542 118 G CA -0.248 44.867 45.100 0.026 0.000 0.814 118 G HN 0.945 nan 8.290 nan 0.000 0.557 119 V N 0.651 120.574 119.914 0.016 0.000 2.453 119 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 119 V C 2.492 178.594 176.094 0.013 0.000 1.068 119 V CA 2.813 65.121 62.300 0.013 0.000 1.070 119 V CB -0.619 31.209 31.823 0.008 0.000 0.664 119 V HN 0.892 nan 8.190 nan 0.000 0.461 120 D N 0.734 121.143 120.400 0.014 0.000 2.278 120 D HA 0.188 4.827 4.640 -0.000 0.000 0.228 120 D C 1.226 177.536 176.300 0.017 0.000 1.020 120 D CA 0.910 54.919 54.000 0.014 0.000 0.922 120 D CB -0.539 40.268 40.800 0.012 0.000 1.051 120 D HN 0.573 nan 8.370 nan 0.000 0.452 121 A N 0.812 123.644 122.820 0.020 0.000 6.596 121 A HA 0.128 4.448 4.320 -0.000 0.000 0.279 121 A C 0.761 178.357 177.584 0.019 0.000 2.046 121 A CA 1.183 53.234 52.037 0.023 0.000 0.800 121 A CB -1.552 17.465 19.000 0.028 0.000 1.077 121 A HN 1.168 nan 8.150 nan 0.000 0.403 122 A N -1.949 120.883 122.820 0.020 0.000 2.829 122 A HA 0.744 5.063 4.320 -0.000 0.000 0.248 122 A C 0.813 178.408 177.584 0.018 0.000 1.654 122 A CA 0.598 52.644 52.037 0.016 0.000 0.860 122 A CB 0.247 19.255 19.000 0.013 0.000 1.696 122 A HN 1.992 nan 8.150 nan 0.000 0.576 123 I N -1.271 119.309 120.570 0.016 0.000 4.219 123 I HA 0.167 4.337 4.170 -0.000 0.000 0.329 123 I C 0.418 176.545 176.117 0.017 0.000 1.427 123 I CA 0.029 61.340 61.300 0.018 0.000 1.151 123 I CB -0.035 37.974 38.000 0.015 0.000 1.369 123 I HN 0.642 nan 8.210 nan 0.000 0.521 124 K N 1.916 122.326 120.400 0.016 0.000 2.126 124 K HA 0.504 4.824 4.320 -0.000 0.000 0.257 124 K C -2.495 174.121 176.600 0.026 0.000 1.007 124 K CA -1.460 54.836 56.287 0.014 0.000 0.928 124 K CB 0.180 32.685 32.500 0.008 0.000 1.013 124 K HN -0.122 nan 8.250 nan 0.000 0.473 125 P HA -0.048 nan 4.420 nan 0.000 0.267 125 P C 0.448 177.784 177.300 0.060 0.000 1.201 125 P CA 0.969 64.097 63.100 0.048 0.000 0.775 125 P CB 0.282 31.996 31.700 0.024 0.000 0.854 126 G N 0.728 109.591 108.800 0.105 0.000 2.141 126 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 126 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 126 G C -0.184 174.740 174.900 0.039 0.000 0.982 126 G CA -0.324 44.818 45.100 0.069 0.000 0.662 126 G HN 0.607 nan 8.290 nan 0.000 0.527 127 N N 0.656 119.390 118.700 0.055 0.000 2.399 127 N HA 0.581 5.321 4.740 -0.000 0.000 0.280 127 N C -0.185 175.355 175.510 0.050 0.000 1.008 127 N CA -0.146 52.929 53.050 0.042 0.000 0.894 127 N CB 1.555 40.064 38.487 0.036 0.000 1.273 127 N HN 0.138 nan 8.380 nan 0.000 0.486 128 T N 2.777 117.356 114.554 0.043 0.000 2.909 128 T HA 0.760 5.110 4.350 -0.000 0.000 0.289 128 T C -0.003 174.722 174.700 0.042 0.000 1.005 128 T CA -0.444 61.682 62.100 0.044 0.000 1.084 128 T CB 0.219 69.111 68.868 0.039 0.000 0.975 128 T HN 0.471 nan 8.240 nan 0.000 0.509 129 L N -0.197 121.050 121.223 0.041 0.000 2.789 129 L HA 0.535 4.875 4.340 -0.000 0.000 0.254 129 L C -3.163 173.725 176.870 0.031 0.000 0.952 129 L CA -2.309 52.551 54.840 0.034 0.000 0.942 129 L CB 1.466 43.543 42.059 0.031 0.000 1.502 129 L HN 0.283 nan 8.230 nan 0.000 0.425 130 P HA 0.063 nan 4.420 nan 0.000 0.260 130 P C 0.670 177.983 177.300 0.022 0.000 1.172 130 P CA 0.200 63.312 63.100 0.020 0.000 0.760 130 P CB 0.757 32.465 31.700 0.013 0.000 0.773 131 M N 2.314 121.929 119.600 0.024 0.000 2.426 131 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 131 M C 2.082 178.395 176.300 0.021 0.000 1.068 131 M CA 1.525 56.841 55.300 0.027 0.000 1.066 131 M CB -0.551 32.066 32.600 0.029 0.000 1.399 131 M HN 0.267 nan 8.290 nan 0.000 0.449 132 R N 1.087 121.595 120.500 0.014 0.000 2.261 132 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 132 R C 0.693 176.999 176.300 0.010 0.000 1.141 132 R CA 1.424 57.529 56.100 0.008 0.000 1.001 132 R CB -0.161 30.139 30.300 0.000 0.000 0.866 132 R HN 0.398 nan 8.270 nan 0.000 0.468 133 N N -0.310 118.398 118.700 0.014 0.000 2.159 133 N HA 0.129 4.869 4.740 -0.000 0.000 0.217 133 N C -0.390 175.131 175.510 0.018 0.000 1.223 133 N CA 0.086 53.144 53.050 0.015 0.000 0.896 133 N CB 0.705 39.201 38.487 0.014 0.000 1.064 133 N HN 0.303 nan 8.380 nan 0.000 0.518 134 I N -0.211 120.372 120.570 0.022 0.000 2.354 134 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 134 I C -2.360 173.771 176.117 0.023 0.000 0.989 134 I CA -2.095 59.220 61.300 0.025 0.000 1.188 134 I CB 1.450 39.468 38.000 0.032 0.000 1.342 134 I HN -0.309 nan 8.210 nan 0.000 0.457 135 P HA -0.030 nan 4.420 nan 0.000 0.267 135 P C 0.134 177.447 177.300 0.022 0.000 1.201 135 P CA -0.073 63.038 63.100 0.019 0.000 0.775 135 P CB 0.866 32.576 31.700 0.016 0.000 0.854 136 V N -1.359 118.568 119.914 0.022 0.000 3.096 136 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 136 V C 1.458 177.567 176.094 0.025 0.000 1.088 136 V CA 0.615 62.929 62.300 0.025 0.000 1.129 136 V CB -0.286 31.552 31.823 0.024 0.000 1.014 136 V HN 1.012 nan 8.190 nan 0.000 0.486 137 G N 2.196 111.013 108.800 0.029 0.000 2.268 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.240 137 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.240 137 G C 0.513 175.432 174.900 0.032 0.000 1.010 137 G CA 0.231 45.348 45.100 0.029 0.000 0.618 137 G HN 1.299 nan 8.290 nan 0.000 0.516 138 S N 1.496 117.215 115.700 0.031 0.000 2.558 138 S HA 0.451 4.921 4.470 -0.000 0.000 0.288 138 S C 0.762 175.390 174.600 0.046 0.000 1.318 138 S CA 0.762 58.980 58.200 0.031 0.000 1.056 138 S CB 1.131 64.350 63.200 0.031 0.000 0.853 138 S HN 1.301 nan 8.310 nan 0.000 0.505 139 T N 0.390 114.966 114.554 0.037 0.000 2.762 139 T HA 0.503 4.853 4.350 -0.000 0.000 0.303 139 T C 0.646 175.382 174.700 0.060 0.000 0.977 139 T CA -0.894 61.241 62.100 0.058 0.000 0.961 139 T CB -0.047 68.815 68.868 -0.009 0.000 0.944 139 T HN 0.392 nan 8.240 nan 0.000 0.481 140 V N 2.200 122.175 119.914 0.100 0.000 6.138 140 V HA 0.566 4.686 4.120 -0.000 0.000 0.265 140 V C 1.010 177.196 176.094 0.153 0.000 1.524 140 V CA 0.353 62.724 62.300 0.119 0.000 0.637 140 V CB -0.336 31.557 31.823 0.115 0.000 1.405 140 V HN 1.095 nan 8.190 nan 0.000 0.360 141 H N -1.749 117.371 119.070 0.084 0.000 5.327 141 H HA 0.169 4.725 4.556 -0.000 0.000 0.085 141 H C 0.107 175.482 175.328 0.078 0.000 1.316 141 H CA 0.091 56.190 56.048 0.084 0.000 0.457 141 H CB -0.128 29.677 29.762 0.071 0.000 1.623 141 H HN 0.549 nan 8.280 nan 0.000 0.085 142 N N 2.124 120.961 118.700 0.228 0.000 2.758 142 N HA 0.122 4.862 4.740 -0.000 0.000 0.293 142 N C -1.025 174.539 175.510 0.091 0.000 1.273 142 N CA 0.036 53.157 53.050 0.118 0.000 1.022 142 N CB -0.131 38.380 38.487 0.040 0.000 1.334 142 N HN 0.181 nan 8.380 nan 0.000 0.519 143 V N 0.870 120.834 119.914 0.084 0.000 2.681 143 V HA -0.117 4.003 4.120 -0.000 0.000 0.306 143 V C 1.038 177.141 176.094 0.015 0.000 1.077 143 V CA 0.443 62.770 62.300 0.046 0.000 1.224 143 V CB 0.072 31.913 31.823 0.031 0.000 0.879 143 V HN 0.421 nan 8.190 nan 0.000 0.494 144 E N 3.221 123.426 120.200 0.009 0.000 2.283 144 E HA 0.429 4.779 4.350 -0.000 0.000 0.267 144 E C 0.488 177.068 176.600 -0.033 0.000 1.045 144 E CA -0.593 55.801 56.400 -0.010 0.000 0.884 144 E CB 1.287 30.989 29.700 0.005 0.000 1.106 144 E HN 0.639 nan 8.360 nan 0.000 0.408 145 M N 0.879 120.450 119.600 -0.049 0.000 2.940 145 M HA 0.176 4.656 4.480 -0.000 0.000 0.248 145 M C 0.157 176.410 176.300 -0.077 0.000 1.379 145 M CA 0.302 55.554 55.300 -0.079 0.000 1.262 145 M CB 0.362 32.913 32.600 -0.082 0.000 1.201 145 M HN 0.105 nan 8.290 nan 0.000 0.553 146 K N 1.917 122.289 120.400 -0.047 0.000 2.201 146 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 146 K C -1.992 174.601 176.600 -0.012 0.000 1.027 146 K CA -1.738 54.534 56.287 -0.025 0.000 0.909 146 K CB 0.799 33.294 32.500 -0.009 0.000 1.062 146 K HN -0.077 nan 8.250 nan 0.000 0.465 147 P HA -0.201 nan 4.420 nan 0.000 0.222 147 P C 0.633 177.937 177.300 0.006 0.000 1.139 147 P CA 1.311 64.411 63.100 0.000 0.000 0.790 147 P CB 0.331 32.030 31.700 -0.001 0.000 0.757 148 G N -1.459 107.346 108.800 0.008 0.000 3.738 148 G HA2 0.003 3.962 3.960 -0.000 0.000 0.241 148 G HA3 0.003 3.962 3.960 -0.000 0.000 0.241 148 G C 1.048 175.958 174.900 0.018 0.000 1.068 148 G CA -0.182 44.927 45.100 0.015 0.000 0.899 148 G HN 0.166 nan 8.290 nan 0.000 0.519 149 K N 0.649 121.054 120.400 0.008 0.000 2.585 149 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 149 K C 1.817 178.420 176.600 0.006 0.000 1.037 149 K CA 1.091 57.379 56.287 0.003 0.000 0.964 149 K CB -0.262 32.231 32.500 -0.013 0.000 0.787 149 K HN 0.465 nan 8.250 nan 0.000 0.488 150 G N -0.940 107.876 108.800 0.027 0.000 2.284 150 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 150 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 150 G C 0.416 175.352 174.900 0.060 0.000 1.009 150 G CA -0.194 44.946 45.100 0.067 0.000 0.625 150 G HN 0.824 nan 8.290 nan 0.000 0.501 151 G N -0.230 108.562 108.800 -0.015 0.000 2.846 151 G HA2 0.338 4.298 3.960 -0.000 0.000 0.254 151 G HA3 0.338 4.298 3.960 -0.000 0.000 0.254 151 G C -0.326 174.490 174.900 -0.140 0.000 1.017 151 G CA 0.689 45.773 45.100 -0.026 0.000 1.188 151 G HN 1.736 nan 8.290 nan 0.000 0.518 152 Q N 0.145 119.840 119.800 -0.175 0.000 2.456 152 Q HA 0.849 5.189 4.340 -0.000 0.000 0.252 152 Q C -0.282 175.645 176.000 -0.123 0.000 1.042 152 Q CA -0.923 54.729 55.803 -0.251 0.000 0.766 152 Q CB 2.330 30.904 28.738 -0.275 0.000 1.196 152 Q HN 0.955 nan 8.270 nan 0.000 0.504 153 L N 0.847 122.027 121.223 -0.072 0.000 3.077 153 L HA 0.563 4.902 4.340 -0.000 0.000 0.254 153 L C -1.045 175.841 176.870 0.027 0.000 0.959 153 L CA 0.608 55.434 54.840 -0.023 0.000 1.030 153 L CB 1.885 43.931 42.059 -0.021 0.000 1.679 153 L HN 0.749 nan 8.230 nan 0.000 0.468 154 A N 3.213 126.047 122.820 0.023 0.000 2.610 154 A HA -0.225 4.095 4.320 -0.000 0.000 0.299 154 A C 0.982 178.636 177.584 0.115 0.000 1.487 154 A CA 1.814 53.881 52.037 0.050 0.000 0.743 154 A CB -1.403 17.628 19.000 0.051 0.000 1.070 154 A HN 0.794 nan 8.150 nan 0.000 0.439 155 R N 0.020 120.581 120.500 0.102 0.000 2.250 155 R HA 0.220 4.560 4.340 -0.000 0.000 0.194 155 R C 1.121 177.487 176.300 0.111 0.000 0.927 155 R CA 0.505 56.694 56.100 0.148 0.000 1.052 155 R CB -0.005 30.401 30.300 0.175 0.000 1.055 155 R HN 0.577 nan 8.270 nan 0.000 0.537 156 S N 1.585 117.326 115.700 0.069 0.000 2.558 156 S HA 0.137 4.607 4.470 -0.000 0.000 0.293 156 S C 0.393 175.003 174.600 0.015 0.000 1.292 156 S CA -0.387 57.833 58.200 0.033 0.000 1.063 156 S CB 0.356 63.573 63.200 0.028 0.000 0.831 156 S HN 0.392 nan 8.310 nan 0.000 0.499 157 A N 3.802 126.583 122.820 -0.065 0.000 2.572 157 A HA 0.414 4.734 4.320 -0.000 0.000 0.256 157 A C 1.654 179.233 177.584 -0.009 0.000 1.041 157 A CA 0.604 52.590 52.037 -0.086 0.000 0.790 157 A CB -1.383 17.434 19.000 -0.305 0.000 0.947 157 A HN 2.145 nan 8.150 nan 0.000 0.518 158 G N 2.065 110.889 108.800 0.039 0.000 2.217 158 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 158 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 158 G C 0.764 175.755 174.900 0.151 0.000 0.990 158 G CA 0.929 46.075 45.100 0.076 0.000 0.627 158 G HN 2.112 nan 8.290 nan 0.000 0.522 159 T N -0.857 113.773 114.554 0.127 0.000 2.640 159 T HA 0.539 4.889 4.350 -0.000 0.000 0.316 159 T C 0.001 174.850 174.700 0.248 0.000 1.036 159 T CA 0.954 63.130 62.100 0.126 0.000 1.009 159 T CB 1.227 70.117 68.868 0.037 0.000 1.017 159 T HN 1.965 nan 8.240 nan 0.000 0.530 160 Y N -3.797 116.501 120.300 -0.004 0.000 2.765 160 Y HA 0.592 5.142 4.550 -0.000 0.000 0.350 160 Y C -1.953 173.949 175.900 0.003 0.000 1.196 160 Y CA -1.715 56.374 58.100 -0.017 0.000 1.119 160 Y CB 0.366 38.797 38.460 -0.049 0.000 1.368 160 Y HN 0.585 nan 8.280 nan 0.000 0.463 161 V N 2.100 122.068 119.914 0.091 0.000 2.962 161 V HA 0.498 4.618 4.120 -0.000 0.000 0.313 161 V C -0.815 175.352 176.094 0.122 0.000 1.099 161 V CA -0.806 61.505 62.300 0.017 0.000 0.971 161 V CB 2.048 33.873 31.823 0.004 0.000 1.028 161 V HN 0.844 nan 8.190 nan 0.000 0.430 162 Q N 2.228 122.080 119.800 0.087 0.000 2.301 162 Q HA 0.632 4.972 4.340 -0.000 0.000 0.267 162 Q C -1.205 174.829 176.000 0.057 0.000 1.035 162 Q CA -0.706 55.155 55.803 0.097 0.000 0.856 162 Q CB 2.647 31.450 28.738 0.108 0.000 1.337 162 Q HN 0.595 nan 8.270 nan 0.000 0.450 163 I N 3.012 123.613 120.570 0.052 0.000 2.306 163 I HA 0.097 4.267 4.170 -0.000 0.000 0.288 163 I C 0.827 176.965 176.117 0.035 0.000 1.036 163 I CA -0.176 61.148 61.300 0.040 0.000 1.221 163 I CB 1.127 39.151 38.000 0.039 0.000 1.385 163 I HN 0.513 nan 8.210 nan 0.000 0.472 164 V N 4.849 124.781 119.914 0.031 0.000 2.725 164 V HA 0.234 4.354 4.120 -0.000 0.000 0.247 164 V C 0.972 177.082 176.094 0.028 0.000 1.058 164 V CA 0.990 63.307 62.300 0.028 0.000 1.080 164 V CB -0.494 31.344 31.823 0.025 0.000 0.713 164 V HN 0.850 nan 8.190 nan 0.000 0.465 165 A N 0.583 123.422 122.820 0.030 0.000 2.493 165 A HA 0.822 5.142 4.320 -0.000 0.000 0.300 165 A C 0.035 177.643 177.584 0.039 0.000 1.152 165 A CA -0.106 51.950 52.037 0.032 0.000 0.643 165 A CB 0.927 19.946 19.000 0.032 0.000 1.316 165 A HN 0.327 nan 8.150 nan 0.000 0.469 166 R N 0.129 120.654 120.500 0.041 0.000 2.471 166 R HA 0.147 4.487 4.340 -0.000 0.000 0.340 166 R C -1.184 175.146 176.300 0.050 0.000 0.743 166 R CA -0.248 55.881 56.100 0.049 0.000 0.989 166 R CB -0.108 30.214 30.300 0.037 0.000 1.631 166 R HN 0.542 nan 8.270 nan 0.000 0.541 167 D N 2.011 122.441 120.400 0.051 0.000 2.520 167 D HA 0.226 4.866 4.640 -0.000 0.000 0.243 167 D C 0.806 177.141 176.300 0.058 0.000 1.160 167 D CA 2.941 56.969 54.000 0.047 0.000 0.877 167 D CB 0.904 41.731 40.800 0.045 0.000 1.150 167 D HN 0.563 nan 8.370 nan 0.000 0.494 168 G N 2.713 111.533 108.800 0.033 0.000 2.632 168 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.224 168 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.224 168 G C 0.803 175.692 174.900 -0.020 0.000 1.341 168 G CA 0.351 45.460 45.100 0.016 0.000 0.880 168 G HN 0.791 nan 8.290 nan 0.000 0.566 169 A N -1.047 121.714 122.820 -0.098 0.000 2.168 169 A HA 0.430 4.750 4.320 -0.000 0.000 0.215 169 A C 0.954 178.388 177.584 -0.249 0.000 1.152 169 A CA 1.448 53.362 52.037 -0.206 0.000 0.716 169 A CB -0.231 18.576 19.000 -0.321 0.000 0.794 169 A HN 0.743 nan 8.150 nan 0.000 0.465 170 Y N -2.026 118.278 120.300 0.008 0.000 2.453 170 Y HA 0.521 5.071 4.550 -0.000 0.000 0.326 170 Y C 0.079 175.978 175.900 -0.002 0.000 1.186 170 Y CA -0.971 57.128 58.100 -0.002 0.000 1.200 170 Y CB 1.649 40.118 38.460 0.015 0.000 1.247 170 Y HN -0.128 nan 8.280 nan 0.000 0.482 171 V N 1.220 121.248 119.914 0.191 0.000 2.604 171 V HA 0.320 4.440 4.120 -0.000 0.000 0.305 171 V C -0.362 175.771 176.094 0.065 0.000 1.043 171 V CA -0.860 61.498 62.300 0.096 0.000 0.888 171 V CB 2.133 33.993 31.823 0.062 0.000 0.995 171 V HN 0.825 nan 8.190 nan 0.000 0.429 172 T N 5.696 120.278 114.554 0.048 0.000 2.743 172 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 172 T C -0.658 174.054 174.700 0.019 0.000 0.972 172 T CA -0.582 61.533 62.100 0.026 0.000 0.967 172 T CB 0.439 69.324 68.868 0.028 0.000 0.926 172 T HN 0.496 nan 8.240 nan 0.000 0.459 173 L N 1.849 123.076 121.223 0.006 0.000 2.322 173 L HA 0.752 5.092 4.340 -0.000 0.000 0.269 173 L C -0.134 176.734 176.870 -0.003 0.000 1.012 173 L CA -1.414 53.430 54.840 0.006 0.000 0.815 173 L CB 1.177 43.240 42.059 0.006 0.000 1.295 173 L HN 0.747 nan 8.230 nan 0.000 0.438 174 R N 1.584 122.082 120.500 -0.003 0.000 2.215 174 R HA 0.644 4.984 4.340 -0.000 0.000 0.336 174 R C -0.822 175.446 176.300 -0.054 0.000 0.996 174 R CA -0.290 55.799 56.100 -0.018 0.000 0.847 174 R CB 0.337 30.634 30.300 -0.004 0.000 1.127 174 R HN 0.758 nan 8.270 nan 0.000 0.465 175 L N 3.413 124.599 121.223 -0.062 0.000 2.468 175 L HA 0.351 4.691 4.340 -0.000 0.000 0.254 175 L C 1.590 178.371 176.870 -0.147 0.000 1.171 175 L CA -0.956 53.829 54.840 -0.093 0.000 0.809 175 L CB 0.559 42.581 42.059 -0.061 0.000 1.155 175 L HN 0.575 nan 8.230 nan 0.000 0.473 176 R N 0.491 120.878 120.500 -0.189 0.000 2.152 176 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 176 R C 2.136 178.365 176.300 -0.119 0.000 1.117 176 R CA 1.436 57.400 56.100 -0.226 0.000 0.981 176 R CB -0.602 29.568 30.300 -0.218 0.000 0.870 176 R HN 0.834 nan 8.270 nan 0.000 0.451 177 S N -1.185 114.467 115.700 -0.079 0.000 2.555 177 S HA 0.026 4.496 4.470 -0.000 0.000 0.230 177 S C 1.480 176.057 174.600 -0.039 0.000 0.978 177 S CA 0.847 59.020 58.200 -0.045 0.000 0.934 177 S CB 0.084 63.265 63.200 -0.031 0.000 0.766 177 S HN 0.472 nan 8.310 nan 0.000 0.533 178 G N 0.912 109.681 108.800 -0.052 0.000 2.225 178 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 178 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 178 G C -0.064 174.820 174.900 -0.026 0.000 0.988 178 G CA 0.286 45.365 45.100 -0.036 0.000 0.625 178 G HN 0.733 nan 8.290 nan 0.000 0.527 179 E N 0.223 120.408 120.200 -0.025 0.000 2.436 179 E HA 0.409 4.759 4.350 -0.000 0.000 0.262 179 E C 0.381 176.971 176.600 -0.017 0.000 1.063 179 E CA 0.155 56.545 56.400 -0.017 0.000 0.944 179 E CB 0.102 29.794 29.700 -0.014 0.000 0.950 179 E HN 0.353 nan 8.360 nan 0.000 0.444 180 M N 4.216 123.811 119.600 -0.008 0.000 1.999 180 M HA 0.275 4.755 4.480 -0.000 0.000 0.299 180 M C -0.513 175.787 176.300 -0.000 0.000 0.900 180 M CA -0.336 54.961 55.300 -0.005 0.000 0.904 180 M CB 1.500 34.100 32.600 -0.000 0.000 1.477 180 M HN 0.356 nan 8.290 nan 0.000 0.403 181 R N 1.994 122.492 120.500 -0.004 0.000 2.664 181 R HA 0.568 4.908 4.340 -0.000 0.000 0.286 181 R C -0.796 175.491 176.300 -0.023 0.000 0.967 181 R CA -0.593 55.508 56.100 0.002 0.000 0.933 181 R CB 1.826 32.130 30.300 0.006 0.000 1.146 181 R HN 0.459 nan 8.270 nan 0.000 0.468 182 K N 1.256 121.632 120.400 -0.040 0.000 2.090 182 K HA 0.414 4.734 4.320 -0.000 0.000 0.250 182 K C -0.922 175.546 176.600 -0.220 0.000 1.004 182 K CA -0.642 55.585 56.287 -0.100 0.000 0.919 182 K CB 1.770 34.190 32.500 -0.135 0.000 1.045 182 K HN 0.236 nan 8.250 nan 0.000 0.471 183 V N 0.836 120.660 119.914 -0.149 0.000 3.141 183 V HA 0.076 4.196 4.120 -0.000 0.000 0.312 183 V C 0.482 176.612 176.094 0.060 0.000 1.157 183 V CA -0.536 61.669 62.300 -0.159 0.000 1.041 183 V CB 2.031 33.809 31.823 -0.075 0.000 1.071 183 V HN 0.806 nan 8.190 nan 0.000 0.441 184 E N 2.260 122.483 120.200 0.039 0.000 2.333 184 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 184 E C 1.271 177.927 176.600 0.092 0.000 1.010 184 E CA 1.142 57.637 56.400 0.159 0.000 0.841 184 E CB -0.257 29.465 29.700 0.037 0.000 0.757 184 E HN 1.205 nan 8.360 nan 0.000 0.508 185 A N 1.425 124.290 122.820 0.075 0.000 2.826 185 A HA -0.238 4.082 4.320 -0.000 0.000 0.274 185 A C 0.785 178.373 177.584 0.008 0.000 1.443 185 A CA 1.448 53.513 52.037 0.046 0.000 0.833 185 A CB -1.590 17.449 19.000 0.065 0.000 1.023 185 A HN 0.296 nan 8.150 nan 0.000 0.600 186 D N -2.305 118.097 120.400 0.003 0.000 2.557 186 D HA 0.219 4.859 4.640 -0.000 0.000 0.317 186 D C -0.116 176.184 176.300 -0.000 0.000 1.403 186 D CA 0.811 54.806 54.000 -0.008 0.000 0.886 186 D CB 0.052 40.836 40.800 -0.028 0.000 1.363 186 D HN 0.838 nan 8.370 nan 0.000 0.458 187 C N 0.731 120.034 119.300 0.006 0.000 2.435 187 C HA 0.829 5.289 4.460 -0.000 0.000 0.333 187 C C 0.617 175.618 174.990 0.018 0.000 1.202 187 C CA -1.356 57.667 59.018 0.008 0.000 1.830 187 C CB 0.881 28.621 27.740 0.001 0.000 2.326 187 C HN -0.014 nan 8.230 nan 0.000 0.507 188 R N 0.781 121.295 120.500 0.024 0.000 2.738 188 R HA 0.505 4.845 4.340 -0.000 0.000 0.268 188 R C 0.835 177.159 176.300 0.041 0.000 1.062 188 R CA 0.780 56.899 56.100 0.033 0.000 1.158 188 R CB 0.284 30.606 30.300 0.036 0.000 1.046 188 R HN 0.984 nan 8.270 nan 0.000 0.493 189 A N -0.348 122.503 122.820 0.051 0.000 1.817 189 A HA 0.257 4.577 4.320 -0.000 0.000 0.204 189 A C -0.574 177.067 177.584 0.096 0.000 1.741 189 A CA 0.532 52.611 52.037 0.070 0.000 1.196 189 A CB -0.152 18.889 19.000 0.068 0.000 1.211 189 A HN 0.687 nan 8.150 nan 0.000 0.450 190 T N 0.663 115.270 114.554 0.088 0.000 0.541 190 T HA -0.045 4.305 4.350 -0.000 0.000 0.774 190 T C -0.614 174.205 174.700 0.197 0.000 0.992 190 T CA 0.139 62.306 62.100 0.113 0.000 4.077 190 T CB -0.826 68.058 68.868 0.027 0.000 2.303 190 T HN 0.539 nan 8.240 nan 0.000 0.398 191 L N 1.940 123.271 121.223 0.181 0.000 2.399 191 L HA 0.786 5.126 4.340 -0.000 0.000 0.265 191 L C 1.412 178.358 176.870 0.127 0.000 1.089 191 L CA 1.222 56.141 54.840 0.133 0.000 0.802 191 L CB 0.390 42.493 42.059 0.074 0.000 1.180 191 L HN 1.755 nan 8.230 nan 0.000 0.454 192 G N 1.973 110.766 108.800 -0.011 0.000 2.862 192 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 192 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 192 G C -0.508 174.149 174.900 -0.404 0.000 1.134 192 G CA -0.827 44.193 45.100 -0.135 0.000 0.791 192 G HN 0.636 nan 8.290 nan 0.000 0.592 193 E N 0.170 120.187 120.200 -0.305 0.000 2.384 193 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 193 E C 1.093 177.462 176.600 -0.385 0.000 1.012 193 E CA -0.203 56.026 56.400 -0.285 0.000 0.901 193 E CB 1.320 30.906 29.700 -0.191 0.000 0.967 193 E HN 1.447 nan 8.360 nan 0.000 0.435 194 V N 3.645 123.362 119.914 -0.328 0.000 2.752 194 V HA 0.100 4.220 4.120 -0.000 0.000 0.306 194 V C 1.088 177.188 176.094 0.009 0.000 1.099 194 V CA 0.948 63.235 62.300 -0.021 0.000 1.240 194 V CB 0.215 32.143 31.823 0.175 0.000 0.887 194 V HN 0.748 nan 8.190 nan 0.000 0.499 195 G N 4.577 113.409 108.800 0.053 0.000 2.393 195 G HA2 0.040 4.000 3.960 -0.000 0.000 0.268 195 G HA3 0.040 4.000 3.960 -0.000 0.000 0.268 195 G C 0.650 175.562 174.900 0.019 0.000 1.472 195 G CA 0.664 45.779 45.100 0.024 0.000 1.059 195 G HN 1.488 nan 8.290 nan 0.000 0.555 196 N N -2.803 115.905 118.700 0.013 0.000 2.453 196 N HA -0.347 4.393 4.740 -0.000 0.000 0.177 196 N C 1.491 177.016 175.510 0.026 0.000 0.529 196 N CA 2.827 55.885 53.050 0.013 0.000 1.553 196 N CB -1.253 37.235 38.487 0.002 0.000 1.408 196 N HN 2.078 nan 8.380 nan 0.000 0.400 197 A N -0.520 122.328 122.820 0.046 0.000 1.729 197 A HA -0.288 4.032 4.320 -0.000 0.000 0.223 197 A C 0.144 177.783 177.584 0.091 0.000 0.557 197 A CA 2.058 54.134 52.037 0.065 0.000 1.140 197 A CB -2.232 16.789 19.000 0.034 0.000 1.438 197 A HN 0.916 nan 8.150 nan 0.000 0.713 198 E N 0.283 120.524 120.200 0.067 0.000 1.774 198 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 198 E C 0.262 176.926 176.600 0.107 0.000 1.207 198 E CA 0.649 57.086 56.400 0.061 0.000 1.054 198 E CB -0.332 29.384 29.700 0.027 0.000 1.074 198 E HN 1.031 nan 8.360 nan 0.000 0.433 199 H N 3.260 122.332 119.070 0.004 0.000 3.935 199 H HA 0.146 4.702 4.556 -0.000 0.000 0.261 199 H C 1.106 176.445 175.328 0.017 0.000 1.102 199 H CA 0.294 56.345 56.048 0.005 0.000 1.176 199 H CB 0.283 30.055 29.762 0.016 0.000 1.434 199 H HN 0.447 nan 8.280 nan 0.000 0.778 200 M N 0.532 120.116 119.600 -0.026 0.000 2.494 200 M HA 0.297 4.777 4.480 -0.000 0.000 0.232 200 M C 0.094 176.359 176.300 -0.058 0.000 1.137 200 M CA 0.498 55.760 55.300 -0.063 0.000 1.012 200 M CB 0.482 33.103 32.600 0.036 0.000 1.567 200 M HN 0.142 nan 8.290 nan 0.000 0.486 201 L N 1.106 122.297 121.223 -0.053 0.000 2.556 201 L HA 0.237 4.577 4.340 -0.000 0.000 0.226 201 L C 1.170 178.014 176.870 -0.044 0.000 1.089 201 L CA -0.238 54.583 54.840 -0.032 0.000 0.864 201 L CB -0.319 41.734 42.059 -0.011 0.000 1.067 201 L HN 0.457 nan 8.230 nan 0.000 0.477 202 R N 0.498 120.950 120.500 -0.081 0.000 2.583 202 R HA 0.019 4.359 4.340 -0.000 0.000 0.274 202 R C 0.433 176.701 176.300 -0.053 0.000 0.998 202 R CA 0.049 56.108 56.100 -0.068 0.000 1.081 202 R CB 0.863 31.097 30.300 -0.110 0.000 0.940 202 R HN -0.114 nan 8.270 nan 0.000 0.413 203 V N 4.667 124.569 119.914 -0.020 0.000 3.605 203 V HA 0.042 4.162 4.120 -0.000 0.000 0.284 203 V C 1.457 177.541 176.094 -0.017 0.000 1.386 203 V CA 0.467 62.760 62.300 -0.013 0.000 1.053 203 V CB -0.732 31.102 31.823 0.019 0.000 0.857 203 V HN 1.044 nan 8.190 nan 0.000 0.436 204 L N -0.155 121.064 121.223 -0.006 0.000 3.572 204 L HA -0.377 3.963 4.340 -0.000 0.000 0.053 204 L C 1.724 178.594 176.870 0.000 0.000 4.349 204 L CA 1.511 56.348 54.840 -0.005 0.000 0.629 204 L CB -2.084 39.946 42.059 -0.047 0.000 3.504 204 L HN 0.504 nan 8.230 nan 0.000 0.812 205 G N -0.034 108.752 108.800 -0.023 0.000 2.697 205 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.200 205 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.200 205 G C 0.003 174.872 174.900 -0.052 0.000 1.106 205 G CA 0.492 45.593 45.100 0.002 0.000 0.748 205 G HN 0.780 nan 8.290 nan 0.000 0.503 206 K N -0.119 120.222 120.400 -0.099 0.000 2.409 206 K HA 0.896 5.216 4.320 -0.000 0.000 0.252 206 K C 1.284 177.773 176.600 -0.185 0.000 1.036 206 K CA 0.004 56.212 56.287 -0.131 0.000 0.871 206 K CB 1.632 34.055 32.500 -0.129 0.000 1.374 206 K HN 0.690 nan 8.250 nan 0.000 0.459 207 A N 0.910 123.630 122.820 -0.167 0.000 1.835 207 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 207 A C 2.164 179.591 177.584 -0.262 0.000 1.199 207 A CA 2.074 54.009 52.037 -0.169 0.000 0.615 207 A CB -1.803 17.127 19.000 -0.116 0.000 0.838 207 A HN 0.925 nan 8.150 nan 0.000 0.444 208 G N -0.600 108.016 108.800 -0.306 0.000 2.499 208 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.221 208 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.221 208 G C 1.548 175.872 174.900 -0.961 0.000 1.109 208 G CA 1.445 46.285 45.100 -0.433 0.000 0.749 208 G HN 0.901 nan 8.290 nan 0.000 0.568 209 A N 0.470 122.631 122.820 -1.099 0.000 2.067 209 A HA 0.400 4.720 4.320 -0.000 0.000 0.219 209 A C 2.618 179.713 177.584 -0.815 0.000 1.158 209 A CA 1.970 53.116 52.037 -1.484 0.000 0.661 209 A CB -0.307 18.321 19.000 -0.620 0.000 0.801 209 A HN 0.669 nan 8.150 nan 0.000 0.452 210 A N -0.801 121.750 122.820 -0.448 0.000 1.924 210 A HA 0.083 4.403 4.320 -0.000 0.000 0.211 210 A C 2.135 179.657 177.584 -0.102 0.000 1.198 210 A CA 0.554 52.481 52.037 -0.182 0.000 0.657 210 A CB -0.275 18.654 19.000 -0.119 0.000 0.852 210 A HN 0.302 nan 8.150 nan 0.000 0.454 211 R N -0.113 120.303 120.500 -0.141 0.000 2.096 211 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 211 R C 1.621 177.991 176.300 0.116 0.000 1.139 211 R CA 1.663 57.755 56.100 -0.014 0.000 0.952 211 R CB -1.168 29.119 30.300 -0.022 0.000 0.854 211 R HN 0.912 nan 8.270 nan 0.000 0.436 212 W N 1.278 122.619 121.300 0.069 0.000 3.446 212 W HA 0.246 4.905 4.660 -0.000 0.000 0.298 212 W C 0.893 177.477 176.519 0.109 0.000 1.299 212 W CA -0.971 56.431 57.345 0.095 0.000 1.686 212 W CB -0.700 28.820 29.460 0.100 0.000 1.046 212 W HN -0.077 nan 8.180 nan 0.000 0.746 213 R N -0.389 120.318 120.500 0.346 0.000 1.895 213 R HA 0.536 4.876 4.340 -0.000 0.000 0.129 213 R C 1.365 177.778 176.300 0.189 0.000 2.021 213 R CA 0.646 56.908 56.100 0.269 0.000 1.709 213 R CB -0.227 30.193 30.300 0.201 0.000 1.397 213 R HN 0.048 nan 8.270 nan 0.000 0.484 214 G N -0.136 108.746 108.800 0.136 0.000 4.765 214 G HA2 0.234 4.194 3.960 -0.000 0.000 0.276 214 G HA3 0.234 4.194 3.960 -0.000 0.000 0.276 214 G C -1.233 173.725 174.900 0.096 0.000 0.986 214 G CA -0.196 44.972 45.100 0.113 0.000 0.755 214 G HN 0.109 nan 8.290 nan 0.000 0.391 215 V N 2.801 122.764 119.914 0.081 0.000 2.333 215 V HA 0.424 4.544 4.120 -0.000 0.000 0.274 215 V C -0.084 176.054 176.094 0.075 0.000 1.028 215 V CA -1.082 61.262 62.300 0.074 0.000 0.851 215 V CB 0.893 32.736 31.823 0.033 0.000 1.000 215 V HN 0.207 nan 8.190 nan 0.000 0.456 216 R N 5.296 125.865 120.500 0.116 0.000 2.389 216 R HA 0.342 4.682 4.340 -0.000 0.000 0.295 216 R C -2.313 174.079 176.300 0.153 0.000 1.075 216 R CA -1.997 54.174 56.100 0.118 0.000 1.005 216 R CB 0.348 30.718 30.300 0.115 0.000 0.987 216 R HN 0.367 nan 8.270 nan 0.000 0.452 217 P HA -0.075 nan 4.420 nan 0.000 0.274 217 P C -0.426 176.945 177.300 0.117 0.000 1.248 217 P CA 0.533 63.665 63.100 0.053 0.000 0.827 217 P CB 0.380 32.102 31.700 0.037 0.000 0.972 218 T N -1.057 113.508 114.554 0.017 0.000 2.921 218 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 218 T C -0.787 173.936 174.700 0.040 0.000 1.013 218 T CA -0.574 61.533 62.100 0.013 0.000 0.990 218 T CB 1.012 69.727 68.868 -0.254 0.000 1.023 218 T HN 0.020 nan 8.240 nan 0.000 0.447 219 V N 3.450 123.419 119.914 0.091 0.000 2.370 219 V HA 0.490 4.610 4.120 -0.000 0.000 0.279 219 V C 0.091 176.191 176.094 0.012 0.000 1.029 219 V CA -1.150 61.170 62.300 0.034 0.000 0.870 219 V CB 0.857 32.697 31.823 0.028 0.000 0.984 219 V HN 0.734 nan 8.190 nan 0.000 0.451 220 R N 3.144 123.630 120.500 -0.024 0.000 2.308 220 R HA 0.467 4.807 4.340 -0.000 0.000 0.305 220 R C 1.615 177.830 176.300 -0.141 0.000 1.053 220 R CA 0.169 56.237 56.100 -0.054 0.000 0.957 220 R CB 0.403 30.686 30.300 -0.029 0.000 1.022 220 R HN 0.829 nan 8.270 nan 0.000 0.461 221 G N 1.075 109.689 108.800 -0.310 0.000 2.597 221 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.222 221 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.222 221 G C 1.322 176.047 174.900 -0.292 0.000 1.135 221 G CA 1.855 46.575 45.100 -0.635 0.000 0.759 221 G HN 0.641 nan 8.290 nan 0.000 0.595 222 T N 0.379 114.791 114.554 -0.236 0.000 3.025 222 T HA 0.222 4.572 4.350 -0.000 0.000 0.270 222 T C 2.381 176.992 174.700 -0.148 0.000 1.126 222 T CA 1.732 63.680 62.100 -0.253 0.000 1.105 222 T CB -0.339 68.355 68.868 -0.291 0.000 0.884 222 T HN 0.391 nan 8.240 nan 0.000 0.522 223 A N 0.838 123.590 122.820 -0.112 0.000 2.132 223 A HA 0.388 4.708 4.320 -0.000 0.000 0.213 223 A C 1.319 178.864 177.584 -0.064 0.000 1.154 223 A CA 0.304 52.298 52.037 -0.072 0.000 0.753 223 A CB -0.333 18.636 19.000 -0.052 0.000 0.826 223 A HN 0.757 nan 8.150 nan 0.000 0.469 224 M N -1.663 117.892 119.600 -0.076 0.000 2.686 224 M HA 0.517 4.997 4.480 -0.000 0.000 0.262 224 M C -0.637 175.635 176.300 -0.048 0.000 1.139 224 M CA -0.733 54.537 55.300 -0.051 0.000 0.928 224 M CB 0.211 32.789 32.600 -0.037 0.000 1.482 224 M HN 0.019 nan 8.290 nan 0.000 0.545 225 N N -0.386 118.295 118.700 -0.033 0.000 2.485 225 N HA 0.432 5.172 4.740 -0.000 0.000 0.280 225 N C -2.331 173.162 175.510 -0.027 0.000 1.205 225 N CA -1.302 51.728 53.050 -0.033 0.000 0.959 225 N CB 1.010 39.478 38.487 -0.031 0.000 1.206 225 N HN 0.352 nan 8.380 nan 0.000 0.545 226 P HA -0.243 nan 4.420 nan 0.000 0.211 226 P C 1.245 178.518 177.300 -0.045 0.000 1.181 226 P CA 1.576 64.654 63.100 -0.036 0.000 0.929 226 P CB -0.101 31.578 31.700 -0.034 0.000 0.789 227 V N 0.067 119.955 119.914 -0.043 0.000 2.251 227 V HA -0.374 3.746 4.120 -0.000 0.000 0.259 227 V C 1.912 177.965 176.094 -0.069 0.000 1.078 227 V CA 2.629 64.899 62.300 -0.050 0.000 1.072 227 V CB -2.082 29.717 31.823 -0.040 0.000 0.681 227 V HN 0.131 nan 8.190 nan 0.000 0.454 228 D N -0.513 119.853 120.400 -0.057 0.000 2.081 228 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 228 D C 1.154 177.394 176.300 -0.100 0.000 0.986 228 D CA 1.890 55.849 54.000 -0.068 0.000 0.837 228 D CB -0.309 40.471 40.800 -0.033 0.000 0.985 228 D HN 0.647 nan 8.370 nan 0.000 0.448 229 H N 0.039 119.010 119.070 -0.164 0.000 2.622 229 H HA 0.181 4.737 4.556 -0.000 0.000 0.363 229 H C -1.980 173.228 175.328 -0.200 0.000 1.151 229 H CA -1.955 53.965 56.048 -0.212 0.000 1.184 229 H CB 2.607 32.265 29.762 -0.174 0.000 1.643 229 H HN -0.308 nan 8.280 nan 0.000 0.531 230 P HA -0.103 nan 4.420 nan 0.000 0.222 230 P C 0.438 177.733 177.300 -0.009 0.000 1.142 230 P CA 1.463 64.414 63.100 -0.248 0.000 0.788 230 P CB 0.112 31.547 31.700 -0.442 0.000 0.767 231 H N -2.049 117.246 119.070 0.376 0.000 2.465 231 H HA 0.201 4.757 4.556 -0.000 0.000 0.289 231 H C 1.272 176.490 175.328 -0.183 0.000 1.022 231 H CA 0.040 56.059 56.048 -0.050 0.000 1.340 231 H CB -0.501 29.108 29.762 -0.255 0.000 1.437 231 H HN 0.014 nan 8.280 nan 0.000 0.539 232 G N 2.010 110.828 108.800 0.030 0.000 2.465 232 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.310 232 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.310 232 G C 0.638 175.483 174.900 -0.092 0.000 0.299 232 G CA 0.512 45.585 45.100 -0.044 0.000 1.113 232 G HN 0.466 nan 8.290 nan 0.000 0.469 233 G N 0.997 109.706 108.800 -0.151 0.000 2.572 233 G HA2 0.641 4.601 3.960 -0.000 0.000 0.261 233 G HA3 0.641 4.601 3.960 -0.000 0.000 0.261 233 G C 0.950 175.791 174.900 -0.098 0.000 1.197 233 G CA 0.091 45.087 45.100 -0.174 0.000 0.870 233 G HN 0.808 nan 8.290 nan 0.000 0.548 234 G N -0.790 107.963 108.800 -0.078 0.000 2.481 234 G HA2 0.342 4.302 3.960 -0.000 0.000 0.251 234 G HA3 0.342 4.302 3.960 -0.000 0.000 0.251 234 G C -0.257 174.621 174.900 -0.036 0.000 1.492 234 G CA -0.354 44.719 45.100 -0.046 0.000 1.060 234 G HN 0.523 nan 8.290 nan 0.000 0.553 235 E N 0.061 120.247 120.200 -0.024 0.000 2.220 235 E HA 0.457 4.806 4.350 -0.000 0.000 0.272 235 E C 0.579 177.170 176.600 -0.014 0.000 1.099 235 E CA 1.103 57.492 56.400 -0.018 0.000 0.907 235 E CB 0.291 29.983 29.700 -0.013 0.000 1.022 235 E HN 1.153 nan 8.360 nan 0.000 0.428 236 G N 4.031 112.822 108.800 -0.015 0.000 2.871 236 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.262 236 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.262 236 G C 0.570 175.465 174.900 -0.008 0.000 1.126 236 G CA 0.092 45.186 45.100 -0.010 0.000 1.130 236 G HN 0.631 nan 8.290 nan 0.000 0.549 237 R N -0.613 119.879 120.500 -0.014 0.000 1.804 237 R HA -0.366 3.974 4.340 -0.000 0.000 0.082 237 R C 1.255 177.550 176.300 -0.009 0.000 0.945 237 R CA 1.999 58.092 56.100 -0.011 0.000 1.841 237 R CB -1.478 28.824 30.300 0.003 0.000 0.352 237 R HN 1.393 nan 8.270 nan 0.000 0.703 238 N N -1.730 116.982 118.700 0.020 0.000 6.676 238 N HA -0.185 4.555 4.740 -0.000 0.000 0.411 238 N C -0.376 175.195 175.510 0.102 0.000 0.940 238 N CA 1.748 54.825 53.050 0.045 0.000 1.544 238 N CB -0.453 38.040 38.487 0.010 0.000 0.789 238 N HN 0.337 nan 8.380 nan 0.000 0.394 239 F N -1.932 117.993 119.950 -0.042 0.000 4.454 239 F HA 0.538 5.065 4.527 -0.000 0.000 0.336 239 F C 1.003 176.777 175.800 -0.043 0.000 1.035 239 F CA 1.068 59.037 58.000 -0.052 0.000 0.840 239 F CB 0.135 39.090 39.000 -0.076 0.000 1.909 239 F HN 0.827 nan 8.300 nan 0.000 0.502 240 G N 1.869 110.966 108.800 0.496 0.000 2.183 240 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.168 240 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.168 240 G C -0.588 174.398 174.900 0.144 0.000 1.008 240 G CA -0.211 45.007 45.100 0.195 0.000 0.677 240 G HN 0.411 nan 8.290 nan 0.000 0.498 241 K N 0.523 121.138 120.400 0.359 0.000 2.208 241 K HA 0.531 4.851 4.320 -0.000 0.000 0.247 241 K C -0.514 176.254 176.600 0.280 0.000 0.953 241 K CA -1.082 55.338 56.287 0.221 0.000 0.837 241 K CB 1.133 33.777 32.500 0.239 0.000 1.131 241 K HN 0.200 nan 8.250 nan 0.000 0.431 242 H N 2.083 121.302 119.070 0.248 0.000 2.848 242 H HA 0.101 4.657 4.556 -0.000 0.000 0.317 242 H C -2.154 173.355 175.328 0.302 0.000 1.046 242 H CA -1.978 54.187 56.048 0.196 0.000 1.470 242 H CB -0.020 29.815 29.762 0.121 0.000 1.483 242 H HN 0.200 nan 8.280 nan 0.000 0.548 243 P HA 0.012 nan 4.420 nan 0.000 0.267 243 P C -0.332 177.200 177.300 0.386 0.000 1.209 243 P CA 0.126 63.523 63.100 0.495 0.000 0.763 243 P CB 0.623 32.461 31.700 0.229 0.000 0.816 244 V N -0.108 120.053 119.914 0.412 0.000 3.112 244 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 244 V C -0.010 176.165 176.094 0.136 0.000 1.364 244 V CA -0.867 61.543 62.300 0.182 0.000 1.058 244 V CB 1.385 33.259 31.823 0.085 0.000 1.079 244 V HN 0.530 nan 8.190 nan 0.000 0.463 245 T N -2.534 112.082 114.554 0.104 0.000 2.881 245 T HA 0.563 4.913 4.350 -0.000 0.000 0.278 245 T C -2.090 172.562 174.700 -0.080 0.000 0.982 245 T CA -1.712 60.480 62.100 0.152 0.000 0.989 245 T CB 1.156 70.186 68.868 0.272 0.000 1.058 245 T HN 0.628 nan 8.240 nan 0.000 0.529 246 P HA 0.091 nan 4.420 nan 0.000 0.250 246 P C -0.285 176.433 177.300 -0.970 0.000 1.239 246 P CA 0.651 63.224 63.100 -0.878 0.000 0.756 246 P CB -0.137 30.954 31.700 -1.015 0.000 1.013 247 W N -0.942 120.246 121.300 -0.187 0.000 1.408 247 W HA 0.375 5.035 4.660 -0.000 0.000 0.292 247 W C 0.384 176.839 176.519 -0.105 0.000 0.873 247 W CA -0.564 56.705 57.345 -0.127 0.000 2.325 247 W CB 0.050 29.465 29.460 -0.074 0.000 1.280 247 W HN -0.001 nan 8.180 nan 0.000 0.508 248 G N 2.144 110.938 108.800 -0.009 0.000 2.363 248 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.286 248 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.286 248 G C -0.802 174.132 174.900 0.057 0.000 0.975 248 G CA 0.300 45.400 45.100 -0.000 0.000 1.309 248 G HN 0.103 nan 8.290 nan 0.000 0.491 249 V N 1.952 121.909 119.914 0.073 0.000 2.668 249 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 249 V C 0.230 176.373 176.094 0.082 0.000 1.071 249 V CA -1.438 60.908 62.300 0.077 0.000 0.894 249 V CB 1.992 33.867 31.823 0.086 0.000 1.008 249 V HN 0.567 nan 8.190 nan 0.000 0.425 250 Q N 2.267 122.108 119.800 0.068 0.000 2.362 250 Q HA 0.005 4.345 4.340 -0.000 0.000 0.305 250 Q C 0.971 177.017 176.000 0.077 0.000 1.120 250 Q CA 0.368 56.213 55.803 0.070 0.000 1.011 250 Q CB 0.432 29.194 28.738 0.039 0.000 1.048 250 Q HN 0.810 nan 8.270 nan 0.000 0.386 251 T N 2.509 117.126 114.554 0.105 0.000 2.770 251 T HA -0.053 4.297 4.350 -0.000 0.000 0.258 251 T C 0.338 175.082 174.700 0.073 0.000 1.039 251 T CA 0.927 63.090 62.100 0.104 0.000 1.143 251 T CB 0.247 69.202 68.868 0.145 0.000 0.866 251 T HN 0.386 nan 8.240 nan 0.000 0.428 252 K N 1.252 121.692 120.400 0.067 0.000 2.273 252 K HA 0.467 4.787 4.320 -0.000 0.000 0.287 252 K C 0.652 177.267 176.600 0.026 0.000 1.089 252 K CA 0.112 56.423 56.287 0.041 0.000 0.909 252 K CB 1.095 33.615 32.500 0.033 0.000 1.123 252 K HN 0.399 nan 8.250 nan 0.000 0.473 253 G N 2.700 111.512 108.800 0.019 0.000 3.246 253 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.196 253 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.196 253 G C -0.546 174.360 174.900 0.009 0.000 2.019 253 G CA -0.763 44.343 45.100 0.009 0.000 1.385 253 G HN 0.382 nan 8.290 nan 0.000 0.484 254 K N 1.607 122.015 120.400 0.013 0.000 2.550 254 K HA 0.155 4.475 4.320 -0.000 0.000 0.280 254 K C 1.121 177.727 176.600 0.010 0.000 0.987 254 K CA 0.439 56.733 56.287 0.011 0.000 1.048 254 K CB 1.361 33.871 32.500 0.017 0.000 0.879 254 K HN 0.346 nan 8.250 nan 0.000 0.491 255 K N 0.638 121.040 120.400 0.004 0.000 1.995 255 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 255 K C 0.783 177.385 176.600 0.002 0.000 1.041 255 K CA 2.025 58.313 56.287 0.002 0.000 0.942 255 K CB -0.178 32.321 32.500 -0.002 0.000 0.731 255 K HN 0.976 nan 8.250 nan 0.000 0.439 256 T N -2.439 112.114 114.554 -0.002 0.000 5.496 256 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 256 T C -0.172 174.522 174.700 -0.010 0.000 2.195 256 T CA 0.839 62.936 62.100 -0.006 0.000 3.732 256 T CB -2.044 66.823 68.868 -0.003 0.000 0.680 256 T HN 0.343 nan 8.240 nan 0.000 1.131 257 R N 0.803 121.296 120.500 -0.010 0.000 2.216 257 R HA 0.556 4.896 4.340 -0.000 0.000 0.332 257 R C -0.629 175.661 176.300 -0.017 0.000 1.056 257 R CA 0.014 56.106 56.100 -0.013 0.000 0.901 257 R CB 0.496 30.789 30.300 -0.012 0.000 1.039 257 R HN 0.283 nan 8.270 nan 0.000 0.456 258 S N 4.249 119.937 115.700 -0.020 0.000 2.204 258 S HA 0.138 4.607 4.470 -0.000 0.000 0.178 258 S C -0.017 174.568 174.600 -0.025 0.000 1.493 258 S CA -0.721 57.465 58.200 -0.023 0.000 1.266 258 S CB 0.258 63.444 63.200 -0.023 0.000 1.232 258 S HN 0.686 nan 8.310 nan 0.000 0.406 259 N N 2.319 121.002 118.700 -0.027 0.000 2.433 259 N HA 0.150 4.890 4.740 -0.000 0.000 0.213 259 N C 1.046 176.531 175.510 -0.041 0.000 1.032 259 N CA 0.679 53.711 53.050 -0.030 0.000 1.047 259 N CB 0.092 38.563 38.487 -0.026 0.000 1.293 259 N HN 0.431 nan 8.380 nan 0.000 0.524 260 K N -0.549 119.819 120.400 -0.053 0.000 3.471 260 K HA -0.229 4.091 4.320 -0.000 0.000 0.289 260 K C 1.484 178.029 176.600 -0.091 0.000 0.879 260 K CA 1.321 57.568 56.287 -0.066 0.000 1.257 260 K CB -0.970 31.500 32.500 -0.050 0.000 1.334 260 K HN 0.222 nan 8.250 nan 0.000 0.491 261 R N 0.739 121.190 120.500 -0.082 0.000 2.115 261 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 261 R C 1.676 177.871 176.300 -0.175 0.000 1.100 261 R CA 2.071 58.111 56.100 -0.100 0.000 0.980 261 R CB -0.010 30.257 30.300 -0.054 0.000 0.875 261 R HN 0.454 nan 8.270 nan 0.000 0.445 262 T N -3.117 111.348 114.554 -0.147 0.000 3.054 262 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 262 T C 0.785 175.356 174.700 -0.216 0.000 1.035 262 T CA -0.222 61.763 62.100 -0.192 0.000 0.941 262 T CB 0.344 69.224 68.868 0.019 0.000 1.026 262 T HN 0.011 nan 8.240 nan 0.000 0.533 263 D N 2.427 122.719 120.400 -0.179 0.000 2.182 263 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 263 D C 1.945 178.128 176.300 -0.194 0.000 0.986 263 D CA 1.252 55.169 54.000 -0.138 0.000 0.847 263 D CB -0.128 40.610 40.800 -0.104 0.000 0.942 263 D HN 0.491 nan 8.370 nan 0.000 0.467 264 K N 0.896 121.088 120.400 -0.346 0.000 2.089 264 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 264 K C 1.642 178.058 176.600 -0.307 0.000 1.048 264 K CA 1.376 57.422 56.287 -0.401 0.000 0.926 264 K CB -0.918 31.211 32.500 -0.619 0.000 0.714 264 K HN 0.257 nan 8.250 nan 0.000 0.448 265 F N 0.551 120.427 119.950 -0.123 0.000 2.811 265 F HA 0.257 4.784 4.527 -0.000 0.000 0.301 265 F C 0.266 176.000 175.800 -0.110 0.000 1.151 265 F CA -0.622 57.281 58.000 -0.162 0.000 1.412 265 F CB 0.028 38.927 39.000 -0.170 0.000 1.113 265 F HN -0.145 nan 8.300 nan 0.000 0.579 266 I N 0.972 121.565 120.570 0.037 0.000 2.312 266 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 266 I C 0.639 176.758 176.117 0.004 0.000 1.031 266 I CA -0.292 61.020 61.300 0.019 0.000 1.293 266 I CB 1.347 39.345 38.000 -0.003 0.000 1.403 266 I HN -0.106 nan 8.210 nan 0.000 0.484 267 V N 4.724 124.643 119.914 0.008 0.000 3.523 267 V HA 0.254 4.374 4.120 -0.000 0.000 0.255 267 V C 0.712 176.807 176.094 0.002 0.000 1.226 267 V CA 0.129 62.432 62.300 0.005 0.000 1.092 267 V CB -0.239 31.589 31.823 0.009 0.000 0.817 267 V HN 0.766 nan 8.190 nan 0.000 0.458 268 R N 0.210 120.711 120.500 0.001 0.000 2.560 268 R HA 0.348 4.688 4.340 -0.000 0.000 0.267 268 R C 0.436 176.735 176.300 -0.003 0.000 1.150 268 R CA -0.640 55.459 56.100 -0.001 0.000 0.997 268 R CB 1.646 31.946 30.300 0.000 0.000 1.250 268 R HN 0.001 nan 8.270 nan 0.000 0.433 269 R N 1.942 122.440 120.500 -0.004 0.000 1.728 269 R HA 0.035 4.375 4.340 -0.000 0.000 0.114 269 R C 0.340 176.637 176.300 -0.006 0.000 0.568 269 R CA 1.054 57.151 56.100 -0.005 0.000 1.747 269 R CB -0.037 30.259 30.300 -0.006 0.000 0.506 269 R HN 0.662 nan 8.270 nan 0.000 0.707 270 R N -0.478 120.019 120.500 -0.005 0.000 2.664 270 R HA 0.227 4.567 4.340 -0.000 0.000 0.260 270 R C -1.474 174.824 176.300 -0.004 0.000 1.062 270 R CA -0.191 55.905 56.100 -0.006 0.000 0.902 270 R CB 1.423 31.719 30.300 -0.007 0.000 1.258 270 R HN 0.441 nan 8.270 nan 0.000 0.465 271 S N 0.000 115.698 115.700 -0.004 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 271 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517