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 1ulq_1_D DATA FIRST_RESID 2 DATA SEQUENCE PEAWIVEAVR TPIGKHGGAL ASVRPDDLLA HALSVLVDRS GVPKEEVEDV DATA SEQUENCE YAGCANQAGE DNRNVARMAL LLAGFPVEVA GCTVNRLCGS GLEAVAQAAR DATA SEQUENCE AIWAGEGKVY IGSGVESMSR APYAVPKPER GFPTGNLVMY DTTLGWRFVN DATA SEQUENCE PKMQALYGTE SMGETAENLA EMYGIRREEQ DRFALLSHQK AVRAWEEGRF DATA SEQUENCE QDEVVPVPVK RGKEEILVEQ DEGPRRDTSL EKLAALRPVF REGGTVTAGN DATA SEQUENCE SSPLNDGAAA VLLVSDDYAK AHGLRPLARV RAIAVAGVPP RIMGIGPVPA DATA SEQUENCE TRKALERAGL SFSDLGLIEL NEAFAAQALA VLREWSLSME DQRLNPNGGA DATA SEQUENCE IALGHPLGAS GARILTTLVH EMRRRKVQFG LATMCIGVGQ GIAVVVEGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.365 177.300 0.109 0.000 1.155 2 P CA 0.000 63.258 63.100 0.263 0.000 0.800 2 P CB 0.000 31.966 31.700 0.444 0.000 0.726 3 E N 0.589 120.862 120.200 0.121 0.000 2.364 3 E HA 0.287 4.650 4.350 0.021 0.000 0.196 3 E C 0.398 177.029 176.600 0.052 0.000 0.990 3 E CA 0.213 56.636 56.400 0.038 0.000 0.886 3 E CB 0.668 30.469 29.700 0.168 0.000 0.866 3 E HN 0.506 nan 8.360 nan 0.000 0.493 4 A N 1.191 124.184 122.820 0.290 0.000 2.316 4 A HA 0.338 4.670 4.320 0.021 0.000 0.324 4 A C -1.372 176.440 177.584 0.380 0.000 1.375 4 A CA -0.547 51.616 52.037 0.210 0.000 0.882 4 A CB 0.085 19.126 19.000 0.067 0.000 1.152 4 A HN 0.085 nan 8.150 nan 0.000 0.512 5 W N 2.133 123.486 121.300 0.088 0.000 2.469 5 W HA 0.511 5.182 4.660 0.018 0.000 0.320 5 W C -0.198 176.343 176.519 0.037 0.000 1.086 5 W CA -1.526 55.857 57.345 0.063 0.000 1.211 5 W CB 0.866 30.367 29.460 0.069 0.000 1.298 5 W HN 0.414 nan 8.180 nan 0.000 0.525 6 I N 3.811 124.512 120.570 0.218 0.000 2.291 6 I HA 0.016 4.199 4.170 0.021 0.000 0.292 6 I C 0.712 176.875 176.117 0.076 0.000 1.064 6 I CA -0.070 61.293 61.300 0.105 0.000 1.269 6 I CB 0.787 38.810 38.000 0.039 0.000 1.418 6 I HN 0.172 nan 8.210 nan 0.000 0.485 7 V N 4.397 124.370 119.914 0.098 0.000 3.565 7 V HA 0.165 4.298 4.120 0.021 0.000 0.260 7 V C 0.341 176.461 176.094 0.043 0.000 1.231 7 V CA 0.543 62.893 62.300 0.082 0.000 1.100 7 V CB -0.229 31.676 31.823 0.136 0.000 0.807 7 V HN 0.690 nan 8.190 nan 0.000 0.454 8 E N -0.437 119.789 120.200 0.043 0.000 2.375 8 E HA 0.727 5.090 4.350 0.021 0.000 0.280 8 E C -1.251 175.389 176.600 0.066 0.000 0.972 8 E CA 0.079 56.510 56.400 0.052 0.000 0.782 8 E CB 2.196 31.941 29.700 0.075 0.000 1.229 8 E HN 0.198 nan 8.360 nan 0.000 0.439 9 A N 2.060 124.951 122.820 0.120 0.000 2.427 9 A HA 0.772 5.104 4.320 0.021 0.000 0.298 9 A C -1.478 176.250 177.584 0.240 0.000 1.036 9 A CA -0.529 51.610 52.037 0.170 0.000 0.701 9 A CB 1.189 20.280 19.000 0.151 0.000 1.250 9 A HN 0.339 nan 8.150 nan 0.000 0.412 10 V N 1.992 121.994 119.914 0.146 0.000 3.049 10 V HA 0.843 4.976 4.120 0.021 0.000 0.309 10 V C -0.407 175.732 176.094 0.075 0.000 1.148 10 V CA -0.850 61.512 62.300 0.103 0.000 0.990 10 V CB 2.303 34.183 31.823 0.094 0.000 1.039 10 V HN 1.239 nan 8.190 nan 0.000 0.430 11 R N -0.025 120.504 120.500 0.049 0.000 2.643 11 R HA 0.720 5.072 4.340 0.021 0.000 0.269 11 R C -0.676 175.642 176.300 0.030 0.000 1.037 11 R CA -0.500 55.623 56.100 0.038 0.000 0.894 11 R CB 1.932 32.246 30.300 0.024 0.000 1.238 11 R HN 0.763 nan 8.270 nan 0.000 0.459 12 T N -0.216 114.355 114.554 0.027 0.000 2.874 12 T HA 0.496 4.858 4.350 0.021 0.000 0.281 12 T C -1.894 172.814 174.700 0.013 0.000 0.994 12 T CA -1.619 60.491 62.100 0.017 0.000 1.015 12 T CB 1.150 70.022 68.868 0.006 0.000 1.028 12 T HN 0.521 nan 8.240 nan 0.000 0.523 13 P HA 0.320 nan 4.420 nan 0.000 0.273 13 P C -0.522 176.774 177.300 -0.007 0.000 1.250 13 P CA -0.523 62.592 63.100 0.025 0.000 0.793 13 P CB 0.552 32.258 31.700 0.010 0.000 1.011 14 I N 0.533 121.097 120.570 -0.011 0.000 2.312 14 I HA 0.331 4.514 4.170 0.021 0.000 0.290 14 I C 1.136 177.240 176.117 -0.022 0.000 1.008 14 I CA -0.266 61.026 61.300 -0.013 0.000 1.226 14 I CB 1.122 39.119 38.000 -0.005 0.000 1.371 14 I HN 0.343 nan 8.210 nan 0.000 0.468 15 G N 5.647 114.434 108.800 -0.021 0.000 2.437 15 G HA2 0.409 4.381 3.960 0.021 0.000 0.319 15 G HA3 0.409 4.381 3.960 0.021 0.000 0.319 15 G C -0.463 174.435 174.900 -0.002 0.000 1.158 15 G CA -0.635 44.450 45.100 -0.024 0.000 0.899 15 G HN 0.490 nan 8.290 nan 0.000 0.502 16 K N -0.493 119.909 120.400 0.003 0.000 2.168 16 K HA 0.113 4.446 4.320 0.021 0.000 0.258 16 K C -0.106 176.525 176.600 0.051 0.000 1.010 16 K CA -0.483 55.827 56.287 0.039 0.000 0.929 16 K CB 0.659 33.182 32.500 0.038 0.000 0.998 16 K HN 0.700 nan 8.250 nan 0.000 0.479 17 H N -0.167 118.901 119.070 -0.003 0.000 3.070 17 H HA 0.036 4.605 4.556 0.021 0.000 0.313 17 H C 1.011 176.334 175.328 -0.007 0.000 0.997 17 H CA 1.715 57.759 56.048 -0.006 0.000 1.438 17 H CB 0.136 29.899 29.762 0.002 0.000 1.455 17 H HN 0.802 nan 8.280 nan 0.000 0.575 18 G N 3.036 111.581 108.800 -0.426 0.000 2.187 18 G HA2 -0.265 3.708 3.960 0.021 0.000 0.261 18 G HA3 -0.265 3.708 3.960 0.021 0.000 0.261 18 G C 0.707 175.541 174.900 -0.110 0.000 1.000 18 G CA 0.697 45.636 45.100 -0.269 0.000 0.718 18 G HN 1.046 nan 8.290 nan 0.000 0.519 19 G N -1.064 107.688 108.800 -0.080 0.000 2.773 19 G HA2 0.682 4.655 3.960 0.021 0.000 0.186 19 G HA3 0.682 4.655 3.960 0.021 0.000 0.186 19 G C 1.556 176.424 174.900 -0.053 0.000 1.411 19 G CA 1.030 46.102 45.100 -0.047 0.000 1.054 19 G HN 1.225 nan 8.290 nan 0.000 0.579 20 A N -1.032 121.759 122.820 -0.048 0.000 2.042 20 A HA -0.012 4.321 4.320 0.021 0.000 0.222 20 A C 1.957 179.508 177.584 -0.055 0.000 1.167 20 A CA 1.418 53.423 52.037 -0.053 0.000 0.649 20 A CB -0.431 18.533 19.000 -0.060 0.000 0.809 20 A HN 0.349 nan 8.150 nan 0.000 0.457 21 L N -1.832 119.358 121.223 -0.055 0.000 3.014 21 L HA 0.251 4.604 4.340 0.021 0.000 0.263 21 L C 2.126 178.962 176.870 -0.057 0.000 1.207 21 L CA 0.365 55.173 54.840 -0.052 0.000 1.017 21 L CB 0.039 42.071 42.059 -0.046 0.000 1.360 21 L HN 0.333 nan 8.230 nan 0.000 0.560 22 A N 0.502 123.279 122.820 -0.072 0.000 2.121 22 A HA -0.143 4.190 4.320 0.021 0.000 0.218 22 A C 2.378 179.920 177.584 -0.071 0.000 1.154 22 A CA 1.777 53.758 52.037 -0.094 0.000 0.679 22 A CB -0.207 18.715 19.000 -0.129 0.000 0.795 22 A HN 0.497 nan 8.150 nan 0.000 0.458 23 S N -1.081 114.588 115.700 -0.052 0.000 2.470 23 S HA 0.148 4.630 4.470 0.021 0.000 0.225 23 S C 0.511 175.096 174.600 -0.025 0.000 1.006 23 S CA 0.267 58.445 58.200 -0.037 0.000 0.934 23 S CB -0.493 62.688 63.200 -0.031 0.000 0.778 23 S HN 0.108 nan 8.310 nan 0.000 0.517 24 V N 4.202 124.102 119.914 -0.024 0.000 2.498 24 V HA 0.300 4.433 4.120 0.021 0.000 0.279 24 V C 0.476 176.566 176.094 -0.007 0.000 1.048 24 V CA -0.874 61.423 62.300 -0.004 0.000 0.967 24 V CB 0.691 32.516 31.823 0.003 0.000 0.988 24 V HN 0.487 nan 8.190 nan 0.000 0.473 25 R N 6.851 127.352 120.500 0.002 0.000 2.441 25 R HA 0.306 4.658 4.340 0.021 0.000 0.284 25 R C -1.738 174.562 176.300 0.001 0.000 1.070 25 R CA -1.634 54.462 56.100 -0.006 0.000 1.047 25 R CB 0.208 30.504 30.300 -0.007 0.000 1.016 25 R HN 0.412 nan 8.270 nan 0.000 0.477 26 P HA -0.326 nan 4.420 nan 0.000 0.217 26 P C 0.638 177.934 177.300 -0.006 0.000 1.162 26 P CA 1.902 64.997 63.100 -0.009 0.000 0.901 26 P CB -0.037 31.652 31.700 -0.018 0.000 0.793 27 D N -0.336 120.055 120.400 -0.014 0.000 2.158 27 D HA -0.214 4.438 4.640 0.021 0.000 0.197 27 D C 1.533 177.822 176.300 -0.019 0.000 0.995 27 D CA 1.420 55.406 54.000 -0.023 0.000 0.846 27 D CB -1.162 39.621 40.800 -0.028 0.000 0.941 27 D HN 0.123 nan 8.370 nan 0.000 0.456 28 D N -0.070 120.329 120.400 -0.001 0.000 2.123 28 D HA -0.068 4.584 4.640 0.021 0.000 0.200 28 D C 2.220 178.564 176.300 0.073 0.000 0.976 28 D CA 0.262 54.270 54.000 0.013 0.000 0.831 28 D CB -0.310 40.514 40.800 0.039 0.000 0.974 28 D HN 0.162 nan 8.370 nan 0.000 0.469 29 L N 0.913 122.188 121.223 0.088 0.000 1.989 29 L HA -0.163 4.189 4.340 0.021 0.000 0.211 29 L C 2.210 179.142 176.870 0.103 0.000 1.071 29 L CA 1.409 56.321 54.840 0.119 0.000 0.749 29 L CB -0.871 41.218 42.059 0.050 0.000 0.890 29 L HN 0.039 nan 8.230 nan 0.000 0.431 30 L N -0.153 121.093 121.223 0.039 0.000 2.127 30 L HA -0.113 4.239 4.340 0.021 0.000 0.211 30 L C 2.445 179.317 176.870 0.002 0.000 1.089 30 L CA 2.046 56.895 54.840 0.015 0.000 0.757 30 L CB -1.163 40.885 42.059 -0.019 0.000 0.899 30 L HN 0.314 nan 8.230 nan 0.000 0.434 31 A N -1.652 121.153 122.820 -0.025 0.000 1.972 31 A HA -0.232 4.101 4.320 0.021 0.000 0.219 31 A C 2.211 179.766 177.584 -0.049 0.000 1.169 31 A CA 1.554 53.550 52.037 -0.067 0.000 0.635 31 A CB -0.886 18.048 19.000 -0.111 0.000 0.810 31 A HN 0.654 nan 8.150 nan 0.000 0.446 32 H N -0.356 118.729 119.070 0.025 0.000 2.321 32 H HA -0.076 4.492 4.556 0.021 0.000 0.300 32 H C 2.618 177.974 175.328 0.048 0.000 1.087 32 H CA 1.598 57.668 56.048 0.036 0.000 1.319 32 H CB -0.441 29.335 29.762 0.023 0.000 1.379 32 H HN 0.512 nan 8.280 nan 0.000 0.501 33 A N 1.192 124.108 122.820 0.160 0.000 1.858 33 A HA -0.130 4.202 4.320 0.021 0.000 0.216 33 A C 2.796 180.444 177.584 0.107 0.000 1.190 33 A CA 1.236 53.340 52.037 0.112 0.000 0.617 33 A CB -0.965 18.082 19.000 0.077 0.000 0.827 33 A HN 0.289 nan 8.150 nan 0.000 0.443 34 L N -0.381 120.891 121.223 0.082 0.000 2.012 34 L HA -0.203 4.150 4.340 0.021 0.000 0.210 34 L C 2.919 179.955 176.870 0.277 0.000 1.073 34 L CA 1.650 56.557 54.840 0.113 0.000 0.748 34 L CB -0.613 41.400 42.059 -0.078 0.000 0.891 34 L HN 0.364 nan 8.230 nan 0.000 0.431 35 S N -0.408 115.432 115.700 0.233 0.000 2.348 35 S HA -0.156 4.327 4.470 0.021 0.000 0.221 35 S C 2.046 176.723 174.600 0.127 0.000 1.033 35 S CA 1.327 59.648 58.200 0.202 0.000 1.010 35 S CB -0.337 62.925 63.200 0.102 0.000 0.891 35 S HN 0.161 nan 8.310 nan 0.000 0.442 36 V N 2.092 122.081 119.914 0.124 0.000 2.287 36 V HA -0.186 3.947 4.120 0.021 0.000 0.248 36 V C 2.279 178.430 176.094 0.095 0.000 1.053 36 V CA 1.711 64.073 62.300 0.104 0.000 1.027 36 V CB -0.770 31.120 31.823 0.112 0.000 0.646 36 V HN 0.336 nan 8.190 nan 0.000 0.447 37 L N 0.103 121.394 121.223 0.113 0.000 1.990 37 L HA -0.177 4.176 4.340 0.021 0.000 0.213 37 L C 2.348 179.272 176.870 0.090 0.000 1.072 37 L CA 2.166 57.071 54.840 0.108 0.000 0.755 37 L CB -0.479 41.653 42.059 0.123 0.000 0.889 37 L HN 0.171 nan 8.230 nan 0.000 0.432 38 V N -0.519 119.450 119.914 0.092 0.000 2.453 38 V HA -0.222 3.911 4.120 0.021 0.000 0.247 38 V C 2.195 178.283 176.094 -0.011 0.000 1.048 38 V CA 1.663 63.976 62.300 0.022 0.000 1.049 38 V CB -0.902 30.879 31.823 -0.070 0.000 0.672 38 V HN 0.438 nan 8.190 nan 0.000 0.457 39 D N 0.866 121.265 120.400 -0.001 0.000 2.117 39 D HA -0.174 4.479 4.640 0.021 0.000 0.197 39 D C 2.299 178.607 176.300 0.013 0.000 0.987 39 D CA 1.569 55.566 54.000 -0.006 0.000 0.829 39 D CB -0.254 40.551 40.800 0.008 0.000 0.961 39 D HN 0.581 nan 8.370 nan 0.000 0.460 40 R N 0.640 121.160 120.500 0.033 0.000 2.297 40 R HA 0.097 4.449 4.340 0.021 0.000 0.197 40 R C 1.764 178.090 176.300 0.042 0.000 0.943 40 R CA 0.838 56.962 56.100 0.039 0.000 1.038 40 R CB -0.116 30.215 30.300 0.052 0.000 0.957 40 R HN 0.079 nan 8.270 nan 0.000 0.484 41 S N 0.011 115.736 115.700 0.041 0.000 2.446 41 S HA 0.118 4.600 4.470 0.021 0.000 0.225 41 S C 1.540 176.165 174.600 0.042 0.000 1.016 41 S CA 0.494 58.723 58.200 0.048 0.000 0.943 41 S CB -0.031 63.201 63.200 0.053 0.000 0.786 41 S HN 0.607 nan 8.310 nan 0.000 0.508 42 G N 0.196 109.009 108.800 0.022 0.000 2.137 42 G HA2 -0.191 3.782 3.960 0.021 0.000 0.237 42 G HA3 -0.191 3.782 3.960 0.021 0.000 0.237 42 G C -0.104 174.803 174.900 0.012 0.000 1.002 42 G CA 0.061 45.171 45.100 0.016 0.000 0.702 42 G HN 0.851 nan 8.290 nan 0.000 0.515 43 V N 2.809 122.725 119.914 0.003 0.000 2.334 43 V HA 0.432 4.565 4.120 0.021 0.000 0.281 43 V C -1.336 174.724 176.094 -0.057 0.000 1.016 43 V CA -1.636 60.662 62.300 -0.005 0.000 0.832 43 V CB 1.639 33.475 31.823 0.022 0.000 0.999 43 V HN 0.256 nan 8.190 nan 0.000 0.439 44 P HA 0.042 nan 4.420 nan 0.000 0.264 44 P C 0.592 177.798 177.300 -0.156 0.000 1.183 44 P CA 0.109 63.145 63.100 -0.107 0.000 0.763 44 P CB 1.087 32.741 31.700 -0.076 0.000 0.807 45 K N 2.391 122.629 120.400 -0.271 0.000 2.074 45 K HA -0.218 4.115 4.320 0.021 0.000 0.209 45 K C 1.856 178.342 176.600 -0.190 0.000 1.048 45 K CA 2.328 58.363 56.287 -0.419 0.000 0.926 45 K CB -0.229 31.783 32.500 -0.813 0.000 0.713 45 K HN 0.620 nan 8.250 nan 0.000 0.444 46 E N 0.786 120.906 120.200 -0.133 0.000 2.396 46 E HA -0.192 4.170 4.350 0.021 0.000 0.200 46 E C 1.281 177.844 176.600 -0.061 0.000 1.023 46 E CA 0.946 57.305 56.400 -0.068 0.000 0.857 46 E CB -0.030 29.637 29.700 -0.055 0.000 0.775 46 E HN 0.237 nan 8.360 nan 0.000 0.525 47 E N 0.824 120.978 120.200 -0.077 0.000 2.299 47 E HA 0.016 4.379 4.350 0.021 0.000 0.193 47 E C 0.344 176.853 176.600 -0.153 0.000 0.998 47 E CA 0.223 56.569 56.400 -0.089 0.000 0.851 47 E CB 0.221 29.883 29.700 -0.064 0.000 0.795 47 E HN 0.142 nan 8.360 nan 0.000 0.492 48 V N 2.732 122.583 119.914 -0.105 0.000 2.529 48 V HA -0.068 4.064 4.120 0.021 0.000 0.292 48 V C 1.599 177.590 176.094 -0.170 0.000 1.028 48 V CA 0.307 62.538 62.300 -0.115 0.000 1.074 48 V CB 1.086 32.949 31.823 0.067 0.000 0.958 48 V HN 0.116 nan 8.190 nan 0.000 0.481 49 E N 3.574 123.561 120.200 -0.355 0.000 2.051 49 E HA -0.037 4.325 4.350 0.021 0.000 0.189 49 E C 0.470 176.905 176.600 -0.275 0.000 0.979 49 E CA 1.138 57.300 56.400 -0.397 0.000 0.803 49 E CB 0.292 29.533 29.700 -0.766 0.000 0.761 49 E HN 0.843 nan 8.360 nan 0.000 0.451 50 D N -1.642 118.599 120.400 -0.265 0.000 2.609 50 D HA 0.295 4.947 4.640 0.021 0.000 0.239 50 D C -1.799 174.426 176.300 -0.126 0.000 1.229 50 D CA -0.685 53.229 54.000 -0.144 0.000 0.808 50 D CB 2.065 42.851 40.800 -0.023 0.000 1.448 50 D HN -0.108 nan 8.370 nan 0.000 0.433 51 V N 3.101 122.865 119.914 -0.251 0.000 2.443 51 V HA 0.398 4.531 4.120 0.021 0.000 0.293 51 V C -0.892 175.044 176.094 -0.264 0.000 1.021 51 V CA -0.637 61.545 62.300 -0.196 0.000 0.848 51 V CB 0.995 32.690 31.823 -0.214 0.000 0.998 51 V HN 0.470 nan 8.190 nan 0.000 0.424 52 Y N 2.749 123.041 120.300 -0.014 0.000 2.323 52 Y HA 0.753 5.318 4.550 0.025 0.000 0.331 52 Y C 0.515 176.389 175.900 -0.043 0.000 1.092 52 Y CA -0.346 57.733 58.100 -0.035 0.000 1.150 52 Y CB 1.936 40.367 38.460 -0.048 0.000 1.200 52 Y HN 0.727 nan 8.280 nan 0.000 0.472 53 A N 1.747 124.638 122.820 0.119 0.000 2.486 53 A HA 0.762 5.094 4.320 0.021 0.000 0.300 53 A C -0.500 177.105 177.584 0.035 0.000 1.048 53 A CA -0.465 51.599 52.037 0.046 0.000 0.696 53 A CB 1.036 20.034 19.000 -0.004 0.000 1.278 53 A HN 0.848 nan 8.150 nan 0.000 0.405 54 G N -0.661 108.148 108.800 0.015 0.000 2.371 54 G HA2 0.543 4.516 3.960 0.021 0.000 0.326 54 G HA3 0.543 4.516 3.960 0.021 0.000 0.326 54 G C -0.708 174.184 174.900 -0.014 0.000 1.127 54 G CA -0.263 44.836 45.100 -0.002 0.000 0.885 54 G HN 1.668 nan 8.290 nan 0.000 0.477 55 C N 2.348 121.634 119.300 -0.023 0.000 2.833 55 C HA 0.590 5.063 4.460 0.021 0.000 0.383 55 C C 1.293 176.258 174.990 -0.041 0.000 1.058 55 C CA 0.148 59.146 59.018 -0.033 0.000 1.259 55 C CB 0.490 28.213 27.740 -0.028 0.000 1.726 55 C HN 1.103 nan 8.230 nan 0.000 0.484 56 A N 4.045 126.832 122.820 -0.055 0.000 1.969 56 A HA 0.045 4.377 4.320 0.021 0.000 0.218 56 A C 0.948 178.498 177.584 -0.058 0.000 1.169 56 A CA 1.615 53.613 52.037 -0.065 0.000 0.635 56 A CB -0.224 18.725 19.000 -0.086 0.000 0.810 56 A HN 0.947 nan 8.150 nan 0.000 0.445 57 N N -0.233 118.439 118.700 -0.047 0.000 2.576 57 N HA 0.290 5.042 4.740 0.021 0.000 0.269 57 N C -0.974 174.519 175.510 -0.029 0.000 1.058 57 N CA -0.267 52.762 53.050 -0.035 0.000 0.860 57 N CB 0.691 39.162 38.487 -0.026 0.000 1.249 57 N HN 0.242 nan 8.380 nan 0.000 0.525 58 Q N 2.489 122.272 119.800 -0.029 0.000 2.286 58 Q HA 0.263 4.616 4.340 0.021 0.000 0.281 58 Q C 0.845 176.833 176.000 -0.021 0.000 0.897 58 Q CA -0.256 55.532 55.803 -0.026 0.000 1.023 58 Q CB 0.905 29.626 28.738 -0.029 0.000 1.151 58 Q HN 0.676 nan 8.270 nan 0.000 0.445 59 A N -0.308 122.504 122.820 -0.012 0.000 2.147 59 A HA 0.315 4.647 4.320 0.021 0.000 0.211 59 A C 1.160 178.745 177.584 0.002 0.000 1.160 59 A CA 0.844 52.881 52.037 -0.000 0.000 0.781 59 A CB 0.289 19.302 19.000 0.021 0.000 0.842 59 A HN 0.480 nan 8.150 nan 0.000 0.475 60 G N -0.849 107.947 108.800 -0.008 0.000 3.271 60 G HA2 0.317 4.290 3.960 0.021 0.000 0.174 60 G HA3 0.317 4.290 3.960 0.021 0.000 0.174 60 G C 0.409 175.300 174.900 -0.014 0.000 1.385 60 G CA 0.159 45.253 45.100 -0.011 0.000 0.979 60 G HN 0.243 nan 8.290 nan 0.000 0.610 61 E N 0.745 120.934 120.200 -0.018 0.000 2.463 61 E HA -0.049 4.314 4.350 0.021 0.000 0.201 61 E C 0.532 177.120 176.600 -0.020 0.000 1.045 61 E CA 1.037 57.427 56.400 -0.018 0.000 0.872 61 E CB 0.095 29.784 29.700 -0.019 0.000 0.797 61 E HN 0.521 nan 8.360 nan 0.000 0.538 62 D N -0.197 120.190 120.400 -0.021 0.000 2.463 62 D HA -0.029 4.623 4.640 0.021 0.000 0.224 62 D C -0.114 176.172 176.300 -0.024 0.000 1.174 62 D CA -0.458 53.528 54.000 -0.024 0.000 0.829 62 D CB -0.604 40.181 40.800 -0.025 0.000 0.993 62 D HN 0.107 nan 8.370 nan 0.000 0.497 63 N N 0.446 119.133 118.700 -0.021 0.000 2.467 63 N HA 0.138 4.891 4.740 0.021 0.000 0.262 63 N C -0.024 175.472 175.510 -0.024 0.000 1.234 63 N CA -0.702 52.335 53.050 -0.021 0.000 0.952 63 N CB 0.522 38.999 38.487 -0.016 0.000 1.158 63 N HN -0.062 nan 8.380 nan 0.000 0.463 64 R N -0.026 120.459 120.500 -0.024 0.000 3.205 64 R HA -0.271 4.082 4.340 0.021 0.000 0.249 64 R C -0.797 175.485 176.300 -0.030 0.000 0.937 64 R CA 0.644 56.729 56.100 -0.025 0.000 0.641 64 R CB -2.419 27.867 30.300 -0.023 0.000 1.114 64 R HN 1.064 nan 8.270 nan 0.000 0.451 65 N N -0.763 117.918 118.700 -0.031 0.000 2.590 65 N HA -0.151 4.601 4.740 0.021 0.000 0.273 65 N C 0.746 176.229 175.510 -0.045 0.000 1.210 65 N CA 0.823 53.851 53.050 -0.036 0.000 0.676 65 N CB -0.490 37.974 38.487 -0.039 0.000 0.881 65 N HN 0.193 nan 8.380 nan 0.000 0.550 66 V N 0.614 120.503 119.914 -0.041 0.000 2.380 66 V HA -0.286 3.846 4.120 0.021 0.000 0.251 66 V C 2.588 178.641 176.094 -0.068 0.000 1.063 66 V CA 2.425 64.696 62.300 -0.048 0.000 1.055 66 V CB -1.350 30.449 31.823 -0.040 0.000 0.657 66 V HN 0.735 nan 8.190 nan 0.000 0.455 67 A N 0.969 123.746 122.820 -0.072 0.000 1.873 67 A HA -0.307 4.025 4.320 0.021 0.000 0.218 67 A C 2.388 179.888 177.584 -0.139 0.000 1.193 67 A CA 2.632 54.605 52.037 -0.107 0.000 0.629 67 A CB -0.622 18.318 19.000 -0.101 0.000 0.826 67 A HN 0.504 nan 8.150 nan 0.000 0.447 68 R N -0.694 119.738 120.500 -0.114 0.000 2.092 68 R HA -0.034 4.319 4.340 0.021 0.000 0.231 68 R C 2.048 178.287 176.300 -0.102 0.000 1.119 68 R CA 1.960 57.992 56.100 -0.113 0.000 0.970 68 R CB -0.483 29.766 30.300 -0.085 0.000 0.864 68 R HN 0.493 nan 8.270 nan 0.000 0.440 69 M N -0.242 119.308 119.600 -0.083 0.000 2.099 69 M HA 0.023 4.516 4.480 0.021 0.000 0.262 69 M C 2.265 178.514 176.300 -0.084 0.000 1.067 69 M CA 1.835 57.094 55.300 -0.069 0.000 1.124 69 M CB -1.173 31.395 32.600 -0.052 0.000 1.353 69 M HN 0.297 nan 8.290 nan 0.000 0.410 70 A N 0.962 123.720 122.820 -0.104 0.000 1.902 70 A HA -0.135 4.198 4.320 0.021 0.000 0.217 70 A C 2.272 179.744 177.584 -0.186 0.000 1.181 70 A CA 1.534 53.498 52.037 -0.121 0.000 0.623 70 A CB -1.011 17.919 19.000 -0.117 0.000 0.818 70 A HN 0.594 nan 8.150 nan 0.000 0.443 71 L N -1.295 119.760 121.223 -0.280 0.000 2.093 71 L HA -0.066 4.286 4.340 0.021 0.000 0.208 71 L C 2.191 178.938 176.870 -0.206 0.000 1.085 71 L CA 1.436 55.976 54.840 -0.500 0.000 0.755 71 L CB -0.309 41.398 42.059 -0.587 0.000 0.904 71 L HN 0.333 nan 8.230 nan 0.000 0.435 72 L N -0.122 121.040 121.223 -0.102 0.000 2.056 72 L HA -0.187 4.165 4.340 0.021 0.000 0.207 72 L C 2.695 179.569 176.870 0.007 0.000 1.078 72 L CA 1.204 56.035 54.840 -0.015 0.000 0.749 72 L CB -0.411 41.632 42.059 -0.027 0.000 0.901 72 L HN 0.356 nan 8.230 nan 0.000 0.433 73 L N -0.250 120.957 121.223 -0.027 0.000 2.083 73 L HA -0.182 4.170 4.340 0.021 0.000 0.209 73 L C 2.538 179.405 176.870 -0.004 0.000 1.083 73 L CA 1.126 55.951 54.840 -0.025 0.000 0.752 73 L CB -0.535 41.495 42.059 -0.049 0.000 0.899 73 L HN 0.222 nan 8.230 nan 0.000 0.433 74 A N -0.664 122.173 122.820 0.029 0.000 2.235 74 A HA 0.229 4.562 4.320 0.021 0.000 0.208 74 A C 1.753 179.474 177.584 0.229 0.000 1.172 74 A CA 0.820 52.933 52.037 0.127 0.000 0.786 74 A CB -0.609 18.514 19.000 0.205 0.000 0.804 74 A HN 0.560 nan 8.150 nan 0.000 0.479 75 G N -2.144 106.764 108.800 0.179 0.000 2.157 75 G HA2 -0.237 3.736 3.960 0.021 0.000 0.248 75 G HA3 -0.237 3.736 3.960 0.021 0.000 0.248 75 G C -0.030 174.956 174.900 0.143 0.000 0.979 75 G CA 0.026 45.195 45.100 0.116 0.000 0.650 75 G HN 0.285 nan 8.290 nan 0.000 0.529 76 F N 2.741 122.666 119.950 -0.042 0.000 2.518 76 F HA 0.398 4.937 4.527 0.021 0.000 0.359 76 F C -0.480 175.295 175.800 -0.042 0.000 1.118 76 F CA -1.751 56.223 58.000 -0.043 0.000 1.287 76 F CB 0.178 39.148 39.000 -0.050 0.000 1.132 76 F HN -0.042 nan 8.300 nan 0.000 0.587 77 P HA -0.033 nan 4.420 nan 0.000 0.270 77 P C 0.895 178.229 177.300 0.057 0.000 1.223 77 P CA -0.085 63.044 63.100 0.048 0.000 0.785 77 P CB 1.004 32.708 31.700 0.007 0.000 0.923 78 V N 1.491 121.421 119.914 0.026 0.000 2.688 78 V HA -0.218 3.915 4.120 0.021 0.000 0.256 78 V C 2.108 178.203 176.094 0.002 0.000 1.084 78 V CA 2.001 64.308 62.300 0.012 0.000 1.103 78 V CB -1.150 30.674 31.823 0.002 0.000 0.688 78 V HN 0.543 nan 8.190 nan 0.000 0.480 79 E N -0.479 119.722 120.200 0.002 0.000 2.274 79 E HA -0.024 4.339 4.350 0.021 0.000 0.194 79 E C 0.707 177.295 176.600 -0.019 0.000 0.996 79 E CA 0.085 56.478 56.400 -0.011 0.000 0.840 79 E CB -0.185 29.506 29.700 -0.014 0.000 0.772 79 E HN 0.471 nan 8.360 nan 0.000 0.491 80 V N 1.746 121.660 119.914 0.000 0.000 2.529 80 V HA 0.214 4.347 4.120 0.021 0.000 0.292 80 V C 0.615 176.675 176.094 -0.057 0.000 1.028 80 V CA -0.130 62.162 62.300 -0.014 0.000 1.074 80 V CB 0.451 32.315 31.823 0.069 0.000 0.958 80 V HN 0.193 nan 8.190 nan 0.000 0.481 81 A N 4.022 126.789 122.820 -0.089 0.000 2.239 81 A HA 0.959 5.292 4.320 0.021 0.000 0.303 81 A C 0.461 177.948 177.584 -0.162 0.000 1.114 81 A CA 0.086 52.057 52.037 -0.110 0.000 0.871 81 A CB 1.102 20.040 19.000 -0.102 0.000 1.201 81 A HN 1.350 nan 8.150 nan 0.000 0.506 82 G N -2.460 106.234 108.800 -0.176 0.000 2.673 82 G HA2 0.544 4.517 3.960 0.021 0.000 0.292 82 G HA3 0.544 4.517 3.960 0.021 0.000 0.292 82 G C -1.375 173.410 174.900 -0.191 0.000 1.450 82 G CA 0.279 45.249 45.100 -0.217 0.000 0.837 82 G HN 1.899 nan 8.290 nan 0.000 0.505 83 C N 0.226 119.409 119.300 -0.195 0.000 3.090 83 C HA 0.831 5.303 4.460 0.021 0.000 0.347 83 C C -0.366 174.636 174.990 0.019 0.000 1.147 83 C CA -0.290 58.685 59.018 -0.073 0.000 1.305 83 C CB 0.976 28.694 27.740 -0.038 0.000 1.692 83 C HN 0.899 nan 8.230 nan 0.000 0.506 84 T N 4.751 119.322 114.554 0.028 0.000 2.758 84 T HA 0.548 4.910 4.350 0.021 0.000 0.285 84 T C 0.080 174.807 174.700 0.045 0.000 0.981 84 T CA -0.288 61.831 62.100 0.032 0.000 0.965 84 T CB 0.916 69.781 68.868 -0.004 0.000 0.927 84 T HN 1.189 nan 8.240 nan 0.000 0.448 85 V N 2.043 121.989 119.914 0.052 0.000 2.617 85 V HA 0.757 4.890 4.120 0.021 0.000 0.298 85 V C -0.193 175.895 176.094 -0.010 0.000 1.048 85 V CA -1.045 61.265 62.300 0.017 0.000 0.964 85 V CB 1.579 33.398 31.823 -0.007 0.000 1.004 85 V HN 0.812 nan 8.190 nan 0.000 0.466 86 N N 2.375 121.061 118.700 -0.024 0.000 2.577 86 N HA 0.398 5.151 4.740 0.021 0.000 0.275 86 N C -0.490 174.995 175.510 -0.042 0.000 1.091 86 N CA -0.486 52.543 53.050 -0.035 0.000 0.843 86 N CB 1.575 40.040 38.487 -0.038 0.000 1.295 86 N HN 0.828 nan 8.380 nan 0.000 0.530 87 R N 5.005 125.479 120.500 -0.043 0.000 2.776 87 R HA 0.335 4.688 4.340 0.021 0.000 0.391 87 R C 0.209 176.481 176.300 -0.045 0.000 1.116 87 R CA -0.213 55.861 56.100 -0.044 0.000 1.056 87 R CB -0.355 29.922 30.300 -0.038 0.000 1.369 87 R HN 0.735 nan 8.270 nan 0.000 0.590 88 L N -1.484 119.705 121.223 -0.058 0.000 6.032 88 L HA -0.546 3.807 4.340 0.021 0.000 0.053 88 L C 1.538 178.379 176.870 -0.049 0.000 2.286 88 L CA 1.663 56.462 54.840 -0.067 0.000 1.682 88 L CB -1.431 40.577 42.059 -0.084 0.000 2.737 88 L HN 0.401 nan 8.230 nan 0.000 0.986 89 C N -0.012 119.269 119.300 -0.031 0.000 2.403 89 C HA -0.099 4.373 4.460 0.021 0.000 0.282 89 C C 2.073 177.094 174.990 0.051 0.000 1.297 89 C CA 0.890 59.924 59.018 0.027 0.000 1.785 89 C CB -1.746 26.061 27.740 0.112 0.000 1.963 89 C HN 0.832 nan 8.230 nan 0.000 0.507 90 G N -0.283 108.528 108.800 0.018 0.000 3.284 90 G HA2 0.140 4.113 3.960 0.021 0.000 0.236 90 G HA3 0.140 4.113 3.960 0.021 0.000 0.236 90 G C 1.380 176.279 174.900 -0.002 0.000 1.158 90 G CA 0.369 45.479 45.100 0.017 0.000 0.774 90 G HN 0.504 nan 8.290 nan 0.000 0.545 91 S N 0.724 116.417 115.700 -0.012 0.000 2.382 91 S HA -0.098 4.385 4.470 0.021 0.000 0.228 91 S C 2.566 177.158 174.600 -0.014 0.000 1.027 91 S CA 1.204 59.391 58.200 -0.021 0.000 0.991 91 S CB -0.281 62.903 63.200 -0.027 0.000 0.823 91 S HN 0.504 nan 8.310 nan 0.000 0.469 92 G N 1.460 110.260 108.800 -0.001 0.000 2.440 92 G HA2 -0.184 3.789 3.960 0.021 0.000 0.218 92 G HA3 -0.184 3.789 3.960 0.021 0.000 0.218 92 G C 1.356 176.257 174.900 0.002 0.000 1.154 92 G CA 0.798 45.902 45.100 0.008 0.000 0.767 92 G HN 0.386 nan 8.290 nan 0.000 0.552 93 L N 0.484 121.709 121.223 0.002 0.000 2.044 93 L HA 0.102 4.455 4.340 0.021 0.000 0.205 93 L C 2.672 179.517 176.870 -0.041 0.000 1.075 93 L CA 2.022 56.858 54.840 -0.007 0.000 0.747 93 L CB -0.556 41.508 42.059 0.009 0.000 0.903 93 L HN 0.323 nan 8.230 nan 0.000 0.435 94 E N -0.238 119.932 120.200 -0.049 0.000 2.171 94 E HA -0.243 4.120 4.350 0.021 0.000 0.197 94 E C 2.039 178.553 176.600 -0.145 0.000 0.997 94 E CA 1.498 57.845 56.400 -0.089 0.000 0.810 94 E CB -0.193 29.462 29.700 -0.074 0.000 0.738 94 E HN 0.481 nan 8.360 nan 0.000 0.467 95 A N -0.277 122.484 122.820 -0.097 0.000 1.930 95 A HA -0.083 4.249 4.320 0.021 0.000 0.217 95 A C 2.441 179.952 177.584 -0.121 0.000 1.175 95 A CA 1.454 53.436 52.037 -0.090 0.000 0.627 95 A CB -0.488 18.521 19.000 0.015 0.000 0.815 95 A HN 0.199 nan 8.150 nan 0.000 0.443 96 V N -0.165 119.696 119.914 -0.090 0.000 2.379 96 V HA -0.169 3.964 4.120 0.021 0.000 0.245 96 V C 3.026 179.003 176.094 -0.196 0.000 1.044 96 V CA 1.636 63.878 62.300 -0.097 0.000 1.036 96 V CB -1.252 30.540 31.823 -0.052 0.000 0.664 96 V HN 0.587 nan 8.190 nan 0.000 0.453 97 A N -0.456 122.243 122.820 -0.202 0.000 1.883 97 A HA -0.331 4.001 4.320 0.021 0.000 0.217 97 A C 2.175 179.523 177.584 -0.394 0.000 1.186 97 A CA 2.315 54.196 52.037 -0.261 0.000 0.624 97 A CB -0.612 18.284 19.000 -0.173 0.000 0.822 97 A HN 0.504 nan 8.150 nan 0.000 0.444 98 Q N -0.497 119.031 119.800 -0.453 0.000 2.096 98 Q HA -0.078 4.275 4.340 0.021 0.000 0.204 98 Q C 2.211 177.796 176.000 -0.692 0.000 0.982 98 Q CA 2.074 57.458 55.803 -0.698 0.000 0.850 98 Q CB -0.609 27.415 28.738 -1.190 0.000 0.901 98 Q HN 0.633 nan 8.270 nan 0.000 0.422 99 A N 0.003 122.530 122.820 -0.488 0.000 1.877 99 A HA -0.093 4.239 4.320 0.021 0.000 0.216 99 A C 2.255 179.529 177.584 -0.517 0.000 1.186 99 A CA 1.919 53.751 52.037 -0.341 0.000 0.620 99 A CB -1.230 17.735 19.000 -0.058 0.000 0.822 99 A HN 0.453 nan 8.150 nan 0.000 0.443 100 A N -0.066 122.435 122.820 -0.531 0.000 1.873 100 A HA -0.222 4.110 4.320 0.021 0.000 0.218 100 A C 2.215 179.115 177.584 -1.140 0.000 1.193 100 A CA 1.661 53.201 52.037 -0.829 0.000 0.629 100 A CB -0.598 17.843 19.000 -0.933 0.000 0.826 100 A HN 0.514 nan 8.150 nan 0.000 0.447 101 R N -0.598 119.359 120.500 -0.905 0.000 2.159 101 R HA -0.132 4.220 4.340 0.021 0.000 0.237 101 R C 2.312 178.449 176.300 -0.271 0.000 1.131 101 R CA 1.212 57.015 56.100 -0.494 0.000 0.982 101 R CB -0.524 29.611 30.300 -0.275 0.000 0.868 101 R HN 0.570 nan 8.270 nan 0.000 0.453 102 A N 1.111 123.679 122.820 -0.419 0.000 1.898 102 A HA -0.036 4.297 4.320 0.021 0.000 0.214 102 A C 2.163 179.630 177.584 -0.196 0.000 1.183 102 A CA 0.655 52.475 52.037 -0.363 0.000 0.622 102 A CB -0.255 18.258 19.000 -0.811 0.000 0.824 102 A HN 0.119 nan 8.150 nan 0.000 0.444 103 I N -1.547 118.867 120.570 -0.260 0.000 2.226 103 I HA -0.281 3.902 4.170 0.021 0.000 0.245 103 I C 2.383 178.574 176.117 0.122 0.000 1.100 103 I CA 1.035 62.338 61.300 0.005 0.000 1.374 103 I CB -0.340 37.637 38.000 -0.037 0.000 1.057 103 I HN 0.478 nan 8.210 nan 0.000 0.413 104 W N 0.811 122.092 121.300 -0.031 0.000 2.363 104 W HA -0.099 4.571 4.660 0.017 0.000 0.296 104 W C 2.600 179.111 176.519 -0.013 0.000 1.212 104 W CA 0.982 58.314 57.345 -0.022 0.000 1.260 104 W CB -1.098 28.346 29.460 -0.026 0.000 1.131 104 W HN 0.116 nan 8.180 nan 0.000 0.530 105 A N -0.216 122.726 122.820 0.204 0.000 2.235 105 A HA 0.372 4.704 4.320 0.021 0.000 0.208 105 A C 1.740 179.385 177.584 0.102 0.000 1.172 105 A CA 1.021 53.133 52.037 0.125 0.000 0.786 105 A CB -1.022 18.027 19.000 0.083 0.000 0.804 105 A HN 0.549 nan 8.150 nan 0.000 0.479 106 G N -0.292 108.578 108.800 0.116 0.000 2.295 106 G HA2 -0.270 3.702 3.960 0.021 0.000 0.287 106 G HA3 -0.270 3.702 3.960 0.021 0.000 0.287 106 G C 0.342 175.302 174.900 0.100 0.000 1.055 106 G CA 0.785 45.944 45.100 0.099 0.000 0.922 106 G HN 0.663 nan 8.290 nan 0.000 0.503 107 E N -0.252 120.031 120.200 0.139 0.000 2.066 107 E HA 0.334 4.696 4.350 0.021 0.000 0.207 107 E C 1.923 178.609 176.600 0.144 0.000 0.937 107 E CA 0.158 56.647 56.400 0.149 0.000 0.906 107 E CB -0.018 29.799 29.700 0.196 0.000 0.986 107 E HN 0.463 nan 8.360 nan 0.000 0.490 108 G N 0.123 109.063 108.800 0.234 0.000 2.535 108 G HA2 0.160 4.132 3.960 0.021 0.000 0.303 108 G HA3 0.160 4.132 3.960 0.021 0.000 0.303 108 G C 0.395 175.286 174.900 -0.016 0.000 1.237 108 G CA -0.285 44.786 45.100 -0.047 0.000 0.986 108 G HN -0.026 nan 8.290 nan 0.000 0.494 109 K N -1.441 118.838 120.400 -0.201 0.000 2.399 109 K HA 0.214 4.547 4.320 0.021 0.000 0.196 109 K C 0.066 176.436 176.600 -0.382 0.000 1.103 109 K CA 0.335 56.501 56.287 -0.201 0.000 0.986 109 K CB 1.230 33.619 32.500 -0.185 0.000 0.952 109 K HN 0.209 nan 8.250 nan 0.000 0.541 110 V N 1.886 121.489 119.914 -0.517 0.000 2.483 110 V HA 0.408 4.541 4.120 0.021 0.000 0.297 110 V C -1.212 174.618 176.094 -0.441 0.000 1.027 110 V CA -0.936 61.097 62.300 -0.444 0.000 0.855 110 V CB 1.173 32.689 31.823 -0.512 0.000 0.995 110 V HN 0.033 nan 8.190 nan 0.000 0.424 111 Y N 3.648 123.892 120.300 -0.093 0.000 2.576 111 Y HA 0.727 5.292 4.550 0.024 0.000 0.346 111 Y C -0.155 175.740 175.900 -0.009 0.000 1.018 111 Y CA -0.897 57.179 58.100 -0.040 0.000 1.050 111 Y CB 2.389 40.847 38.460 -0.003 0.000 1.280 111 Y HN 0.444 nan 8.280 nan 0.000 0.474 112 I N 1.246 121.931 120.570 0.191 0.000 2.498 112 I HA 0.597 4.780 4.170 0.021 0.000 0.290 112 I C -0.204 175.994 176.117 0.135 0.000 1.032 112 I CA -0.761 60.611 61.300 0.120 0.000 1.073 112 I CB 2.168 40.208 38.000 0.067 0.000 1.251 112 I HN 0.775 nan 8.210 nan 0.000 0.426 113 G N 3.630 112.490 108.800 0.101 0.000 2.502 113 G HA2 0.652 4.624 3.960 0.021 0.000 0.311 113 G HA3 0.652 4.624 3.960 0.021 0.000 0.311 113 G C -0.677 174.258 174.900 0.059 0.000 1.270 113 G CA -0.260 44.893 45.100 0.089 0.000 0.948 113 G HN 0.655 nan 8.290 nan 0.000 0.487 114 S N 0.887 116.619 115.700 0.054 0.000 2.720 114 S HA 0.952 5.434 4.470 0.021 0.000 0.287 114 S C -0.261 174.354 174.600 0.025 0.000 1.168 114 S CA -0.490 57.730 58.200 0.034 0.000 0.832 114 S CB 2.050 65.263 63.200 0.021 0.000 1.166 114 S HN 1.584 nan 8.310 nan 0.000 0.493 115 G N -0.918 107.893 108.800 0.017 0.000 2.720 115 G HA2 0.661 4.633 3.960 0.021 0.000 0.295 115 G HA3 0.661 4.633 3.960 0.021 0.000 0.295 115 G C -1.950 172.951 174.900 0.002 0.000 1.437 115 G CA -0.497 44.607 45.100 0.007 0.000 0.886 115 G HN 1.355 nan 8.290 nan 0.000 0.509 116 V N -0.013 119.895 119.914 -0.009 0.000 3.087 116 V HA 0.911 5.043 4.120 0.021 0.000 0.306 116 V C -1.837 174.243 176.094 -0.024 0.000 1.187 116 V CA -0.737 61.556 62.300 -0.012 0.000 0.999 116 V CB 2.439 34.255 31.823 -0.011 0.000 1.049 116 V HN 1.004 nan 8.190 nan 0.000 0.431 117 E N 2.391 122.575 120.200 -0.027 0.000 2.406 117 E HA 0.470 4.833 4.350 0.021 0.000 0.297 117 E C -1.606 174.975 176.600 -0.031 0.000 0.917 117 E CA 0.021 56.399 56.400 -0.038 0.000 0.795 117 E CB 2.080 31.742 29.700 -0.063 0.000 1.285 117 E HN 0.656 nan 8.360 nan 0.000 0.400 118 S N 5.352 121.035 115.700 -0.028 0.000 2.516 118 S HA 0.299 4.782 4.470 0.021 0.000 0.268 118 S C 0.734 175.322 174.600 -0.020 0.000 1.251 118 S CA -0.405 57.779 58.200 -0.027 0.000 1.153 118 S CB 0.106 63.287 63.200 -0.031 0.000 1.009 118 S HN 0.704 nan 8.310 nan 0.000 0.479 119 M N 2.020 121.623 119.600 0.005 0.000 2.476 119 M HA -0.015 4.478 4.480 0.021 0.000 0.262 119 M C 1.966 178.327 176.300 0.101 0.000 1.079 119 M CA 0.655 55.991 55.300 0.060 0.000 1.104 119 M CB -0.228 32.429 32.600 0.096 0.000 1.409 119 M HN 0.510 nan 8.290 nan 0.000 0.467 120 S N 0.799 116.472 115.700 -0.045 0.000 2.371 120 S HA -0.012 4.471 4.470 0.021 0.000 0.224 120 S C 1.601 176.104 174.600 -0.161 0.000 1.029 120 S CA 0.935 58.967 58.200 -0.280 0.000 0.978 120 S CB -0.092 62.921 63.200 -0.311 0.000 0.833 120 S HN 0.525 nan 8.310 nan 0.000 0.466 121 R N 1.358 121.798 120.500 -0.101 0.000 2.388 121 R HA 0.411 4.763 4.340 0.021 0.000 0.247 121 R C 0.260 176.510 176.300 -0.083 0.000 0.931 121 R CA -0.091 55.955 56.100 -0.090 0.000 1.082 121 R CB -0.071 30.188 30.300 -0.069 0.000 1.135 121 R HN 0.204 nan 8.270 nan 0.000 0.525 122 A N 4.162 126.942 122.820 -0.067 0.000 2.524 122 A HA 0.187 4.519 4.320 0.021 0.000 0.250 122 A C -1.698 175.803 177.584 -0.139 0.000 1.078 122 A CA -0.970 51.029 52.037 -0.065 0.000 0.761 122 A CB -0.038 18.945 19.000 -0.028 0.000 1.012 122 A HN 0.082 nan 8.150 nan 0.000 0.500 123 P HA 0.191 nan 4.420 nan 0.000 0.277 123 P C -0.833 176.380 177.300 -0.145 0.000 1.276 123 P CA -0.026 62.984 63.100 -0.149 0.000 0.788 123 P CB 0.448 32.132 31.700 -0.028 0.000 1.114 124 Y N -1.233 119.116 120.300 0.081 0.000 2.419 124 Y HA 0.536 5.098 4.550 0.021 0.000 0.328 124 Y C 0.672 176.659 175.900 0.146 0.000 1.162 124 Y CA -0.914 57.249 58.100 0.104 0.000 1.174 124 Y CB 1.558 40.059 38.460 0.069 0.000 1.228 124 Y HN 0.369 nan 8.280 nan 0.000 0.473 125 A N 2.063 125.122 122.820 0.399 0.000 2.343 125 A HA 0.772 5.104 4.320 0.021 0.000 0.316 125 A C -1.530 176.323 177.584 0.449 0.000 1.104 125 A CA -0.630 51.661 52.037 0.424 0.000 0.768 125 A CB 0.826 20.170 19.000 0.575 0.000 1.213 125 A HN 0.480 nan 8.150 nan 0.000 0.456 126 V N 3.281 123.422 119.914 0.378 0.000 2.540 126 V HA 0.457 4.590 4.120 0.021 0.000 0.302 126 V C -2.272 174.038 176.094 0.360 0.000 1.035 126 V CA -1.540 60.938 62.300 0.296 0.000 0.873 126 V CB 1.395 33.313 31.823 0.158 0.000 0.992 126 V HN 0.882 nan 8.190 nan 0.000 0.428 127 P HA 0.268 nan 4.420 nan 0.000 0.270 127 P C -0.568 176.846 177.300 0.191 0.000 1.223 127 P CA -0.373 62.953 63.100 0.376 0.000 0.785 127 P CB 0.595 32.491 31.700 0.328 0.000 0.923 128 K N 2.152 122.635 120.400 0.138 0.000 2.143 128 K HA 0.391 4.723 4.320 0.021 0.000 0.272 128 K C -2.127 174.508 176.600 0.057 0.000 1.001 128 K CA -1.514 54.817 56.287 0.073 0.000 0.915 128 K CB 0.260 32.786 32.500 0.043 0.000 1.047 128 K HN 0.371 nan 8.250 nan 0.000 0.458 129 P HA 0.066 nan 4.420 nan 0.000 0.272 129 P C -0.371 176.936 177.300 0.012 0.000 1.223 129 P CA -0.067 63.042 63.100 0.015 0.000 0.784 129 P CB 0.677 32.367 31.700 -0.018 0.000 0.923 130 E N -0.159 120.051 120.200 0.016 0.000 2.514 130 E HA 0.101 4.463 4.350 0.021 0.000 0.215 130 E C 0.629 177.235 176.600 0.011 0.000 0.946 130 E CA -0.100 56.309 56.400 0.016 0.000 1.038 130 E CB 0.756 30.472 29.700 0.026 0.000 1.069 130 E HN 0.255 nan 8.360 nan 0.000 0.503 131 R N -0.026 120.480 120.500 0.009 0.000 2.873 131 R HA 0.365 4.717 4.340 0.021 0.000 0.264 131 R C 0.891 177.186 176.300 -0.008 0.000 1.026 131 R CA -0.050 56.060 56.100 0.018 0.000 1.002 131 R CB 1.264 31.587 30.300 0.038 0.000 1.174 131 R HN 0.077 nan 8.270 nan 0.000 0.488 132 G N 1.462 110.277 108.800 0.025 0.000 2.771 132 G HA2 -0.200 3.773 3.960 0.021 0.000 0.214 132 G HA3 -0.200 3.773 3.960 0.021 0.000 0.214 132 G C 0.017 174.798 174.900 -0.198 0.000 1.331 132 G CA 0.688 45.773 45.100 -0.024 0.000 0.812 132 G HN 0.400 nan 8.290 nan 0.000 0.628 133 F N 2.693 122.650 119.950 0.012 0.000 2.307 133 F HA 0.438 4.978 4.527 0.021 0.000 0.369 133 F C -1.931 173.875 175.800 0.011 0.000 1.076 133 F CA -2.391 55.616 58.000 0.011 0.000 1.149 133 F CB 1.239 40.244 39.000 0.008 0.000 1.410 133 F HN 0.001 nan 8.300 nan 0.000 0.481 134 P HA 0.233 nan 4.420 nan 0.000 0.272 134 P C -0.128 177.216 177.300 0.073 0.000 1.248 134 P CA -0.192 62.946 63.100 0.065 0.000 0.799 134 P CB 0.649 32.364 31.700 0.026 0.000 0.997 135 T N -2.775 111.809 114.554 0.050 0.000 2.982 135 T HA 0.640 5.003 4.350 0.021 0.000 0.321 135 T C -0.508 174.208 174.700 0.026 0.000 1.229 135 T CA 0.011 62.135 62.100 0.040 0.000 1.044 135 T CB 1.071 69.963 68.868 0.039 0.000 1.184 135 T HN 0.884 nan 8.240 nan 0.000 0.477 136 G N 2.549 111.359 108.800 0.017 0.000 2.742 136 G HA2 0.075 4.048 3.960 0.021 0.000 0.686 136 G HA3 0.075 4.048 3.960 0.021 0.000 0.686 136 G C -1.090 173.810 174.900 -0.001 0.000 1.220 136 G CA -1.104 44.000 45.100 0.007 0.000 0.783 136 G HN 0.953 nan 8.290 nan 0.000 0.646 137 N N -0.370 118.322 118.700 -0.012 0.000 2.415 137 N HA 0.596 5.348 4.740 0.021 0.000 0.248 137 N C 0.647 176.137 175.510 -0.033 0.000 1.271 137 N CA 0.062 53.096 53.050 -0.027 0.000 0.913 137 N CB 0.766 39.230 38.487 -0.039 0.000 1.129 137 N HN 0.588 nan 8.380 nan 0.000 0.444 138 L N 0.089 121.284 121.223 -0.048 0.000 2.286 138 L HA 0.626 4.979 4.340 0.021 0.000 0.265 138 L C -0.321 176.473 176.870 -0.126 0.000 1.012 138 L CA -1.178 53.627 54.840 -0.058 0.000 0.818 138 L CB 1.602 43.644 42.059 -0.028 0.000 1.337 138 L HN 0.062 nan 8.230 nan 0.000 0.438 139 V N 1.009 120.807 119.914 -0.193 0.000 2.628 139 V HA 0.442 4.575 4.120 0.021 0.000 0.306 139 V C -0.209 175.641 176.094 -0.406 0.000 1.045 139 V CA -0.475 61.596 62.300 -0.380 0.000 0.905 139 V CB 1.906 33.329 31.823 -0.667 0.000 0.997 139 V HN 0.629 nan 8.190 nan 0.000 0.436 140 M N 4.381 123.752 119.600 -0.382 0.000 2.047 140 M HA 0.458 4.951 4.480 0.021 0.000 0.342 140 M C -1.403 174.752 176.300 -0.241 0.000 1.058 140 M CA -0.370 54.783 55.300 -0.244 0.000 0.991 140 M CB 0.840 33.253 32.600 -0.312 0.000 1.474 140 M HN 0.560 nan 8.290 nan 0.000 0.419 141 Y N 1.016 121.291 120.300 -0.042 0.000 2.377 141 Y HA 0.081 4.644 4.550 0.022 0.000 0.330 141 Y C 0.562 176.599 175.900 0.228 0.000 1.108 141 Y CA -0.304 57.807 58.100 0.018 0.000 1.308 141 Y CB 0.223 38.614 38.460 -0.115 0.000 1.216 141 Y HN 0.509 nan 8.280 nan 0.000 0.518 142 D N 1.929 122.548 120.400 0.366 0.000 2.393 142 D HA 0.029 4.681 4.640 0.021 0.000 0.232 142 D C 1.022 177.442 176.300 0.200 0.000 1.192 142 D CA -0.221 53.984 54.000 0.341 0.000 0.882 142 D CB 0.638 41.624 40.800 0.309 0.000 1.038 142 D HN 0.664 nan 8.370 nan 0.000 0.499 143 T N 0.070 114.713 114.554 0.149 0.000 3.139 143 T HA -0.121 4.241 4.350 0.021 0.000 0.267 143 T C 1.531 176.262 174.700 0.052 0.000 1.164 143 T CA 0.854 63.016 62.100 0.104 0.000 1.075 143 T CB -0.256 68.660 68.868 0.080 0.000 0.904 143 T HN 0.276 nan 8.240 nan 0.000 0.540 144 T N 1.793 116.374 114.554 0.045 0.000 2.942 144 T HA 0.249 4.612 4.350 0.021 0.000 0.265 144 T C 1.107 175.825 174.700 0.030 0.000 1.062 144 T CA 0.500 62.621 62.100 0.035 0.000 1.139 144 T CB -0.214 68.687 68.868 0.055 0.000 0.883 144 T HN 0.390 nan 8.240 nan 0.000 0.468 145 L N -0.564 120.694 121.223 0.059 0.000 2.867 145 L HA 0.481 4.834 4.340 0.021 0.000 0.158 145 L C 2.001 178.903 176.870 0.053 0.000 1.387 145 L CA -0.315 54.566 54.840 0.069 0.000 1.696 145 L CB -0.534 41.590 42.059 0.109 0.000 2.480 145 L HN 0.190 nan 8.230 nan 0.000 0.522 146 G N -1.935 106.911 108.800 0.077 0.000 2.968 146 G HA2 0.093 4.065 3.960 0.021 0.000 0.206 146 G HA3 0.093 4.065 3.960 0.021 0.000 0.206 146 G C -1.103 173.805 174.900 0.014 0.000 2.051 146 G CA -0.551 44.545 45.100 -0.005 0.000 0.773 146 G HN 0.435 nan 8.290 nan 0.000 0.741 147 W N 2.641 123.990 121.300 0.082 0.000 2.295 147 W HA 0.460 5.132 4.660 0.020 0.000 0.335 147 W C 1.043 177.620 176.519 0.098 0.000 1.351 147 W CA 0.141 57.532 57.345 0.077 0.000 1.273 147 W CB 0.384 29.887 29.460 0.071 0.000 1.214 147 W HN 0.390 nan 8.180 nan 0.000 0.563 148 R N 2.107 122.798 120.500 0.318 0.000 2.692 148 R HA 0.458 4.811 4.340 0.021 0.000 0.269 148 R C -0.657 175.586 176.300 -0.095 0.000 1.030 148 R CA -1.343 54.772 56.100 0.024 0.000 0.882 148 R CB 0.493 30.790 30.300 -0.004 0.000 1.250 148 R HN 0.427 nan 8.270 nan 0.000 0.465 149 F N -0.376 119.097 119.950 -0.796 0.000 3.079 149 F HA -0.220 4.320 4.527 0.021 0.000 0.274 149 F C 0.401 176.147 175.800 -0.090 0.000 0.940 149 F CA 0.521 58.263 58.000 -0.430 0.000 0.932 149 F CB -1.480 37.317 39.000 -0.339 0.000 0.891 149 F HN 0.313 nan 8.300 nan 0.000 0.722 150 V N 0.496 120.483 119.914 0.121 0.000 2.752 150 V HA -0.182 3.950 4.120 0.021 0.000 0.306 150 V C 0.903 177.056 176.094 0.099 0.000 1.099 150 V CA 0.323 62.706 62.300 0.139 0.000 1.240 150 V CB 0.460 32.317 31.823 0.057 0.000 0.887 150 V HN 0.418 nan 8.190 nan 0.000 0.499 151 N N 6.296 125.052 118.700 0.093 0.000 2.419 151 N HA 0.250 5.003 4.740 0.021 0.000 0.264 151 N C -1.665 173.860 175.510 0.025 0.000 1.031 151 N CA -2.039 51.052 53.050 0.069 0.000 0.951 151 N CB 1.933 40.471 38.487 0.085 0.000 1.101 151 N HN 0.222 nan 8.380 nan 0.000 0.488 152 P HA -0.150 nan 4.420 nan 0.000 0.216 152 P C 0.753 178.049 177.300 -0.008 0.000 1.153 152 P CA 1.836 64.935 63.100 -0.002 0.000 0.858 152 P CB 0.371 32.076 31.700 0.008 0.000 0.789 153 K N -1.522 118.884 120.400 0.011 0.000 2.103 153 K HA -0.171 4.161 4.320 0.021 0.000 0.207 153 K C 2.082 178.697 176.600 0.023 0.000 1.048 153 K CA 1.528 57.824 56.287 0.014 0.000 0.930 153 K CB -0.519 31.998 32.500 0.029 0.000 0.716 153 K HN 0.081 nan 8.250 nan 0.000 0.444 154 M N 1.174 120.798 119.600 0.039 0.000 2.067 154 M HA -0.186 4.307 4.480 0.021 0.000 0.260 154 M C 2.077 178.369 176.300 -0.014 0.000 1.069 154 M CA 1.728 57.068 55.300 0.065 0.000 1.117 154 M CB -0.357 32.283 32.600 0.066 0.000 1.334 154 M HN -0.022 nan 8.290 nan 0.000 0.407 155 Q N -0.127 119.615 119.800 -0.096 0.000 2.173 155 Q HA -0.166 4.187 4.340 0.021 0.000 0.208 155 Q C 2.062 178.006 176.000 -0.093 0.000 0.989 155 Q CA 2.230 57.949 55.803 -0.140 0.000 0.872 155 Q CB -0.711 27.953 28.738 -0.125 0.000 0.909 155 Q HN 0.703 nan 8.270 nan 0.000 0.420 156 A N -0.358 122.422 122.820 -0.067 0.000 1.930 156 A HA -0.032 4.300 4.320 0.021 0.000 0.215 156 A C 2.203 179.715 177.584 -0.119 0.000 1.176 156 A CA 0.624 52.615 52.037 -0.076 0.000 0.632 156 A CB -0.352 18.614 19.000 -0.057 0.000 0.819 156 A HN 0.327 nan 8.150 nan 0.000 0.445 157 L N -2.144 118.999 121.223 -0.133 0.000 2.049 157 L HA 0.041 4.393 4.340 0.021 0.000 0.203 157 L C 0.395 176.899 176.870 -0.609 0.000 1.074 157 L CA 0.736 55.363 54.840 -0.354 0.000 0.749 157 L CB -0.347 41.537 42.059 -0.291 0.000 0.907 157 L HN 0.434 nan 8.230 nan 0.000 0.439 158 Y N -1.542 118.739 120.300 -0.032 0.000 2.605 158 Y HA 0.576 5.138 4.550 0.021 0.000 0.343 158 Y C 0.765 176.612 175.900 -0.089 0.000 1.036 158 Y CA -0.970 57.112 58.100 -0.029 0.000 1.065 158 Y CB 0.654 39.124 38.460 0.016 0.000 1.288 158 Y HN -0.137 nan 8.280 nan 0.000 0.481 159 G N -0.215 108.617 108.800 0.055 0.000 2.485 159 G HA2 0.418 4.391 3.960 0.021 0.000 0.260 159 G HA3 0.418 4.391 3.960 0.021 0.000 0.260 159 G C -0.079 174.655 174.900 -0.277 0.000 1.459 159 G CA -0.000 45.045 45.100 -0.091 0.000 1.060 159 G HN 0.771 nan 8.290 nan 0.000 0.546 160 T N -2.023 112.267 114.554 -0.440 0.000 3.633 160 T HA 0.346 4.708 4.350 0.021 0.000 0.278 160 T C -0.116 174.334 174.700 -0.417 0.000 0.991 160 T CA -0.387 61.058 62.100 -1.092 0.000 1.036 160 T CB -0.061 67.963 68.868 -1.407 0.000 1.148 160 T HN 0.501 nan 8.240 nan 0.000 0.501 161 E N 2.093 122.280 120.200 -0.020 0.000 2.392 161 E HA 0.341 4.704 4.350 0.021 0.000 0.264 161 E C 0.452 177.224 176.600 0.287 0.000 1.024 161 E CA -0.338 56.122 56.400 0.101 0.000 0.903 161 E CB 0.668 30.403 29.700 0.058 0.000 0.963 161 E HN 0.638 nan 8.360 nan 0.000 0.432 162 S N 2.670 118.495 115.700 0.208 0.000 2.600 162 S HA 0.085 4.567 4.470 0.021 0.000 0.265 162 S C 1.398 176.004 174.600 0.010 0.000 1.325 162 S CA -0.774 57.544 58.200 0.196 0.000 1.002 162 S CB 0.805 64.118 63.200 0.187 0.000 0.921 162 S HN 0.466 nan 8.310 nan 0.000 0.554 163 M N 1.645 121.247 119.600 0.004 0.000 2.073 163 M HA -0.086 4.407 4.480 0.021 0.000 0.258 163 M C 2.496 178.474 176.300 -0.537 0.000 1.070 163 M CA 2.206 57.484 55.300 -0.037 0.000 1.103 163 M CB -2.442 30.313 32.600 0.258 0.000 1.321 163 M HN 0.989 nan 8.290 nan 0.000 0.405 164 G N 0.213 108.466 108.800 -0.910 0.000 2.503 164 G HA2 -0.245 3.728 3.960 0.021 0.000 0.221 164 G HA3 -0.245 3.728 3.960 0.021 0.000 0.221 164 G C 1.484 175.530 174.900 -1.424 0.000 1.131 164 G CA 1.116 44.811 45.100 -2.342 0.000 0.756 164 G HN 0.597 nan 8.290 nan 0.000 0.572 165 E N 0.004 119.801 120.200 -0.672 0.000 2.072 165 E HA -0.125 4.238 4.350 0.021 0.000 0.191 165 E C 2.890 179.320 176.600 -0.284 0.000 0.985 165 E CA 1.505 57.728 56.400 -0.295 0.000 0.801 165 E CB -0.380 29.270 29.700 -0.084 0.000 0.750 165 E HN 0.612 nan 8.360 nan 0.000 0.452 166 T N -0.722 113.665 114.554 -0.278 0.000 2.962 166 T HA 0.009 4.372 4.350 0.021 0.000 0.270 166 T C 1.998 176.523 174.700 -0.292 0.000 1.088 166 T CA 0.896 62.875 62.100 -0.202 0.000 1.127 166 T CB -0.054 68.743 68.868 -0.118 0.000 0.883 166 T HN 0.139 nan 8.240 nan 0.000 0.493 167 A N 1.659 124.157 122.820 -0.536 0.000 1.929 167 A HA -0.007 4.326 4.320 0.021 0.000 0.216 167 A C 2.483 179.859 177.584 -0.347 0.000 1.176 167 A CA 1.008 52.707 52.037 -0.564 0.000 0.628 167 A CB -0.362 17.941 19.000 -1.162 0.000 0.816 167 A HN 0.433 nan 8.150 nan 0.000 0.444 168 E N 0.601 120.616 120.200 -0.308 0.000 2.072 168 E HA -0.141 4.222 4.350 0.021 0.000 0.191 168 E C 1.633 178.170 176.600 -0.105 0.000 0.985 168 E CA 0.891 57.199 56.400 -0.154 0.000 0.801 168 E CB -0.446 29.198 29.700 -0.094 0.000 0.750 168 E HN 0.552 nan 8.360 nan 0.000 0.452 169 N N 1.067 119.702 118.700 -0.108 0.000 2.137 169 N HA -0.153 4.599 4.740 0.021 0.000 0.190 169 N C 2.081 177.567 175.510 -0.041 0.000 1.017 169 N CA 0.771 53.786 53.050 -0.057 0.000 0.859 169 N CB -0.336 38.121 38.487 -0.050 0.000 1.002 169 N HN 0.192 nan 8.380 nan 0.000 0.428 170 L N 0.657 121.822 121.223 -0.098 0.000 2.044 170 L HA -0.077 4.275 4.340 0.021 0.000 0.205 170 L C 2.472 179.304 176.870 -0.063 0.000 1.075 170 L CA 0.947 55.712 54.840 -0.124 0.000 0.747 170 L CB -0.553 41.349 42.059 -0.261 0.000 0.903 170 L HN 0.103 nan 8.230 nan 0.000 0.435 171 A N 0.177 122.948 122.820 -0.082 0.000 1.892 171 A HA -0.279 4.053 4.320 0.021 0.000 0.218 171 A C 2.084 179.683 177.584 0.024 0.000 1.188 171 A CA 2.085 54.101 52.037 -0.035 0.000 0.631 171 A CB -0.575 18.397 19.000 -0.047 0.000 0.822 171 A HN 0.491 nan 8.150 nan 0.000 0.447 172 E N -1.110 119.100 120.200 0.016 0.000 2.017 172 E HA -0.233 4.129 4.350 0.021 0.000 0.193 172 E C 2.126 178.764 176.600 0.064 0.000 0.997 172 E CA 1.432 57.850 56.400 0.030 0.000 0.804 172 E CB -0.319 29.389 29.700 0.014 0.000 0.757 172 E HN 0.713 nan 8.360 nan 0.000 0.448 173 M N 0.015 119.679 119.600 0.106 0.000 2.106 173 M HA -0.222 4.270 4.480 0.021 0.000 0.259 173 M C 1.222 177.612 176.300 0.150 0.000 1.068 173 M CA 1.693 57.083 55.300 0.150 0.000 1.100 173 M CB 0.028 32.782 32.600 0.255 0.000 1.351 173 M HN 0.114 nan 8.290 nan 0.000 0.404 174 Y N -0.127 120.148 120.300 -0.043 0.000 2.457 174 Y HA 0.352 4.912 4.550 0.017 0.000 0.263 174 Y C 1.393 177.274 175.900 -0.031 0.000 1.164 174 Y CA 0.086 58.161 58.100 -0.041 0.000 1.274 174 Y CB -0.379 38.047 38.460 -0.056 0.000 1.097 174 Y HN 0.456 nan 8.280 nan 0.000 0.523 175 G N 1.630 110.493 108.800 0.104 0.000 2.338 175 G HA2 -0.304 3.669 3.960 0.021 0.000 0.296 175 G HA3 -0.304 3.669 3.960 0.021 0.000 0.296 175 G C -0.168 174.766 174.900 0.056 0.000 1.040 175 G CA 0.046 45.178 45.100 0.054 0.000 1.004 175 G HN 0.370 nan 8.290 nan 0.000 0.509 176 I N 1.266 121.870 120.570 0.057 0.000 2.291 176 I HA 0.254 4.437 4.170 0.021 0.000 0.292 176 I C 1.354 177.486 176.117 0.024 0.000 1.064 176 I CA -0.722 60.599 61.300 0.036 0.000 1.269 176 I CB 0.436 38.441 38.000 0.007 0.000 1.418 176 I HN 0.172 nan 8.210 nan 0.000 0.485 177 R N 3.846 124.364 120.500 0.030 0.000 2.738 177 R HA 0.094 4.446 4.340 0.021 0.000 0.268 177 R C 1.277 177.597 176.300 0.032 0.000 1.062 177 R CA -0.638 55.480 56.100 0.030 0.000 1.158 177 R CB 0.607 30.926 30.300 0.032 0.000 1.046 177 R HN 0.481 nan 8.270 nan 0.000 0.493 178 R N 2.068 122.587 120.500 0.033 0.000 2.083 178 R HA -0.175 4.178 4.340 0.021 0.000 0.237 178 R C 1.819 178.149 176.300 0.050 0.000 1.137 178 R CA 2.206 58.330 56.100 0.040 0.000 0.951 178 R CB -0.318 30.004 30.300 0.036 0.000 0.851 178 R HN 0.750 nan 8.270 nan 0.000 0.434 179 E N 0.822 121.050 120.200 0.047 0.000 2.118 179 E HA -0.235 4.127 4.350 0.021 0.000 0.195 179 E C 1.643 178.284 176.600 0.068 0.000 0.992 179 E CA 1.686 58.118 56.400 0.053 0.000 0.804 179 E CB -0.419 29.308 29.700 0.044 0.000 0.741 179 E HN 0.618 nan 8.360 nan 0.000 0.458 180 E N 1.090 121.331 120.200 0.067 0.000 2.047 180 E HA -0.161 4.201 4.350 0.021 0.000 0.191 180 E C 2.352 179.020 176.600 0.114 0.000 0.987 180 E CA 1.048 57.500 56.400 0.087 0.000 0.799 180 E CB -0.134 29.609 29.700 0.071 0.000 0.752 180 E HN 0.358 nan 8.360 nan 0.000 0.449 181 Q N 0.654 120.503 119.800 0.081 0.000 2.061 181 Q HA -0.198 4.154 4.340 0.021 0.000 0.204 181 Q C 1.834 177.920 176.000 0.143 0.000 0.984 181 Q CA 1.455 57.304 55.803 0.078 0.000 0.846 181 Q CB -0.034 28.728 28.738 0.040 0.000 0.902 181 Q HN 0.244 nan 8.270 nan 0.000 0.421 182 D N -0.081 120.392 120.400 0.122 0.000 2.144 182 D HA -0.133 4.519 4.640 0.021 0.000 0.199 182 D C 1.778 178.169 176.300 0.152 0.000 0.984 182 D CA 0.881 54.959 54.000 0.130 0.000 0.834 182 D CB -0.144 40.711 40.800 0.093 0.000 0.955 182 D HN 0.141 nan 8.370 nan 0.000 0.465 183 R N -0.490 120.096 120.500 0.144 0.000 2.081 183 R HA -0.132 4.221 4.340 0.021 0.000 0.235 183 R C 2.224 178.630 176.300 0.177 0.000 1.131 183 R CA 0.799 56.979 56.100 0.133 0.000 0.960 183 R CB -0.382 29.984 30.300 0.111 0.000 0.856 183 R HN 0.106 nan 8.270 nan 0.000 0.436 184 F N 0.968 120.953 119.950 0.058 0.000 2.102 184 F HA -0.134 4.405 4.527 0.020 0.000 0.298 184 F C 2.040 177.882 175.800 0.069 0.000 1.105 184 F CA 1.497 59.531 58.000 0.057 0.000 1.239 184 F CB -0.608 38.420 39.000 0.048 0.000 0.991 184 F HN 0.090 nan 8.300 nan 0.000 0.474 185 A N 0.416 123.512 122.820 0.460 0.000 1.908 185 A HA -0.190 4.142 4.320 0.021 0.000 0.218 185 A C 2.135 179.879 177.584 0.266 0.000 1.181 185 A CA 1.770 54.022 52.037 0.358 0.000 0.627 185 A CB -1.352 17.823 19.000 0.290 0.000 0.818 185 A HN 0.520 nan 8.150 nan 0.000 0.445 186 L N -0.231 121.112 121.223 0.199 0.000 2.083 186 L HA -0.104 4.249 4.340 0.021 0.000 0.209 186 L C 2.156 179.095 176.870 0.116 0.000 1.083 186 L CA 1.659 56.593 54.840 0.157 0.000 0.752 186 L CB -0.425 41.693 42.059 0.098 0.000 0.899 186 L HN 0.404 nan 8.230 nan 0.000 0.433 187 L N -1.481 119.761 121.223 0.032 0.000 2.156 187 L HA -0.127 4.226 4.340 0.021 0.000 0.208 187 L C 2.629 179.461 176.870 -0.064 0.000 1.095 187 L CA 1.200 56.014 54.840 -0.043 0.000 0.770 187 L CB -0.707 41.268 42.059 -0.140 0.000 0.914 187 L HN 0.337 nan 8.230 nan 0.000 0.439 188 S N -1.106 114.541 115.700 -0.088 0.000 2.368 188 S HA -0.193 4.290 4.470 0.021 0.000 0.225 188 S C 2.009 176.585 174.600 -0.041 0.000 1.030 188 S CA 1.010 59.154 58.200 -0.094 0.000 0.999 188 S CB -0.205 62.954 63.200 -0.068 0.000 0.844 188 S HN 0.444 nan 8.310 nan 0.000 0.459 189 H N 1.072 120.171 119.070 0.048 0.000 2.326 189 H HA 0.004 4.573 4.556 0.022 0.000 0.301 189 H C 2.414 177.784 175.328 0.069 0.000 1.081 189 H CA 1.712 57.802 56.048 0.070 0.000 1.334 189 H CB -0.418 29.381 29.762 0.063 0.000 1.385 189 H HN 0.593 nan 8.280 nan 0.000 0.504 190 Q N 0.848 120.751 119.800 0.171 0.000 2.096 190 Q HA -0.143 4.209 4.340 0.021 0.000 0.204 190 Q C 2.239 178.289 176.000 0.083 0.000 0.982 190 Q CA 1.274 57.141 55.803 0.107 0.000 0.850 190 Q CB -0.033 28.745 28.738 0.067 0.000 0.901 190 Q HN 0.389 nan 8.270 nan 0.000 0.422 191 K N 0.397 120.828 120.400 0.052 0.000 2.097 191 K HA -0.085 4.247 4.320 0.021 0.000 0.205 191 K C 2.155 178.799 176.600 0.073 0.000 1.050 191 K CA 1.015 57.319 56.287 0.028 0.000 0.938 191 K CB -0.145 32.347 32.500 -0.014 0.000 0.718 191 K HN 0.157 nan 8.250 nan 0.000 0.442 192 A N 1.095 123.995 122.820 0.132 0.000 1.858 192 A HA -0.126 4.207 4.320 0.021 0.000 0.216 192 A C 2.381 180.172 177.584 0.345 0.000 1.190 192 A CA 1.467 53.664 52.037 0.267 0.000 0.617 192 A CB -0.791 18.349 19.000 0.234 0.000 0.827 192 A HN 0.054 nan 8.150 nan 0.000 0.443 193 V N 0.179 120.254 119.914 0.268 0.000 2.332 193 V HA -0.297 3.836 4.120 0.021 0.000 0.248 193 V C 2.670 178.896 176.094 0.220 0.000 1.055 193 V CA 2.482 64.935 62.300 0.254 0.000 1.038 193 V CB -0.900 31.026 31.823 0.173 0.000 0.651 193 V HN 0.674 nan 8.190 nan 0.000 0.450 194 R N 0.237 120.822 120.500 0.142 0.000 2.081 194 R HA -0.130 4.222 4.340 0.021 0.000 0.235 194 R C 2.320 178.654 176.300 0.056 0.000 1.131 194 R CA 1.614 57.763 56.100 0.082 0.000 0.960 194 R CB -0.526 29.798 30.300 0.039 0.000 0.856 194 R HN 0.472 nan 8.270 nan 0.000 0.436 195 A N -0.033 122.797 122.820 0.018 0.000 1.883 195 A HA -0.195 4.137 4.320 0.021 0.000 0.217 195 A C 1.958 179.472 177.584 -0.116 0.000 1.186 195 A CA 1.416 53.345 52.037 -0.181 0.000 0.624 195 A CB -1.073 17.665 19.000 -0.436 0.000 0.822 195 A HN 0.613 nan 8.150 nan 0.000 0.444 196 W N -0.299 121.088 121.300 0.144 0.000 2.354 196 W HA -0.120 4.553 4.660 0.022 0.000 0.315 196 W C 2.398 178.973 176.519 0.093 0.000 1.206 196 W CA 1.505 58.983 57.345 0.222 0.000 1.290 196 W CB -0.150 29.447 29.460 0.228 0.000 1.152 196 W HN 0.517 nan 8.180 nan 0.000 0.489 197 E N 0.480 120.884 120.200 0.340 0.000 2.130 197 E HA -0.269 4.094 4.350 0.021 0.000 0.196 197 E C 1.365 178.036 176.600 0.119 0.000 0.998 197 E CA 1.581 58.097 56.400 0.193 0.000 0.806 197 E CB -0.156 29.628 29.700 0.140 0.000 0.738 197 E HN 0.367 nan 8.360 nan 0.000 0.459 198 E N -1.364 118.878 120.200 0.070 0.000 2.479 198 E HA 0.082 4.444 4.350 0.021 0.000 0.193 198 E C 0.727 177.321 176.600 -0.011 0.000 1.049 198 E CA 0.289 56.698 56.400 0.014 0.000 0.870 198 E CB 0.575 30.260 29.700 -0.025 0.000 0.944 198 E HN 0.465 nan 8.360 nan 0.000 0.492 199 G N 2.059 110.867 108.800 0.014 0.000 2.143 199 G HA2 -0.355 3.618 3.960 0.021 0.000 0.248 199 G HA3 -0.355 3.618 3.960 0.021 0.000 0.248 199 G C 0.846 175.665 174.900 -0.135 0.000 0.991 199 G CA 0.326 45.417 45.100 -0.015 0.000 0.689 199 G HN 0.262 nan 8.290 nan 0.000 0.522 200 R N -1.233 119.105 120.500 -0.270 0.000 2.276 200 R HA 0.197 4.550 4.340 0.021 0.000 0.203 200 R C 1.449 177.421 176.300 -0.548 0.000 1.017 200 R CA 0.763 56.623 56.100 -0.400 0.000 1.010 200 R CB -0.141 29.869 30.300 -0.484 0.000 0.900 200 R HN 0.423 nan 8.270 nan 0.000 0.469 201 F N 0.147 119.787 119.950 -0.518 0.000 2.746 201 F HA 0.112 4.651 4.527 0.020 0.000 0.297 201 F C 2.323 177.816 175.800 -0.513 0.000 1.113 201 F CA 0.039 57.598 58.000 -0.735 0.000 1.367 201 F CB -0.082 37.941 39.000 -1.627 0.000 1.111 201 F HN -0.050 nan 8.300 nan 0.000 0.590 202 Q N 0.488 120.199 119.800 -0.148 0.000 2.135 202 Q HA -0.214 4.139 4.340 0.021 0.000 0.204 202 Q C 1.296 177.260 176.000 -0.059 0.000 0.981 202 Q CA 1.858 57.643 55.803 -0.030 0.000 0.856 202 Q CB 0.012 28.756 28.738 0.011 0.000 0.902 202 Q HN 0.312 nan 8.270 nan 0.000 0.425 203 D N 0.035 120.357 120.400 -0.130 0.000 2.103 203 D HA -0.164 4.489 4.640 0.021 0.000 0.199 203 D C 1.714 177.847 176.300 -0.279 0.000 0.978 203 D CA 1.575 55.480 54.000 -0.160 0.000 0.829 203 D CB -0.130 40.577 40.800 -0.154 0.000 0.981 203 D HN 0.580 nan 8.370 nan 0.000 0.464 204 E N 0.563 120.486 120.200 -0.461 0.000 2.216 204 E HA -0.007 4.355 4.350 0.021 0.000 0.192 204 E C 0.457 176.984 176.600 -0.122 0.000 0.988 204 E CA 0.303 56.451 56.400 -0.420 0.000 0.834 204 E CB 0.209 29.639 29.700 -0.449 0.000 0.772 204 E HN -0.058 nan 8.360 nan 0.000 0.479 205 V N 2.336 122.207 119.914 -0.072 0.000 2.498 205 V HA 0.211 4.343 4.120 0.021 0.000 0.279 205 V C -0.171 175.950 176.094 0.045 0.000 1.048 205 V CA -0.737 61.571 62.300 0.014 0.000 0.967 205 V CB 1.540 33.422 31.823 0.099 0.000 0.988 205 V HN 0.159 nan 8.190 nan 0.000 0.473 206 V N 7.636 127.579 119.914 0.048 0.000 2.409 206 V HA 0.572 4.704 4.120 0.021 0.000 0.291 206 V C -2.386 173.725 176.094 0.029 0.000 1.020 206 V CA -2.353 59.975 62.300 0.047 0.000 0.848 206 V CB 2.216 34.072 31.823 0.055 0.000 0.990 206 V HN 0.813 nan 8.190 nan 0.000 0.430 207 P HA 0.135 nan 4.420 nan 0.000 0.267 207 P C -1.115 176.129 177.300 -0.092 0.000 1.200 207 P CA 0.184 63.273 63.100 -0.018 0.000 0.772 207 P CB 0.569 32.267 31.700 -0.004 0.000 0.855 208 V N 5.463 125.292 119.914 -0.141 0.000 2.378 208 V HA 0.339 4.471 4.120 0.021 0.000 0.288 208 V C -2.052 173.912 176.094 -0.216 0.000 1.016 208 V CA -1.938 60.190 62.300 -0.286 0.000 0.840 208 V CB 1.646 33.323 31.823 -0.244 0.000 0.994 208 V HN 0.560 nan 8.190 nan 0.000 0.431 209 P HA 0.281 nan 4.420 nan 0.000 0.282 209 P C -0.863 176.391 177.300 -0.077 0.000 1.262 209 P CA -0.052 62.988 63.100 -0.101 0.000 0.773 209 P CB 1.657 33.334 31.700 -0.038 0.000 0.879 210 V N 4.420 124.302 119.914 -0.053 0.000 2.459 210 V HA 0.336 4.469 4.120 0.021 0.000 0.295 210 V C 0.444 176.527 176.094 -0.020 0.000 1.029 210 V CA -0.759 61.520 62.300 -0.036 0.000 0.874 210 V CB 1.729 33.526 31.823 -0.044 0.000 0.985 210 V HN 0.387 nan 8.190 nan 0.000 0.438 211 K N 3.542 123.937 120.400 -0.009 0.000 2.248 211 K HA 0.407 4.740 4.320 0.021 0.000 0.281 211 K C -0.094 176.500 176.600 -0.010 0.000 1.054 211 K CA -0.220 56.064 56.287 -0.005 0.000 0.903 211 K CB 0.494 32.996 32.500 0.003 0.000 1.077 211 K HN 0.397 nan 8.250 nan 0.000 0.474 212 R N 3.167 123.660 120.500 -0.011 0.000 2.423 212 R HA 0.261 4.614 4.340 0.021 0.000 0.293 212 R C 0.286 176.580 176.300 -0.009 0.000 1.196 212 R CA 0.534 56.626 56.100 -0.013 0.000 1.262 212 R CB 0.188 30.479 30.300 -0.016 0.000 1.116 212 R HN 0.971 nan 8.270 nan 0.000 0.566 213 G N 3.940 112.735 108.800 -0.007 0.000 2.950 213 G HA2 -0.412 3.560 3.960 0.021 0.000 0.299 213 G HA3 -0.412 3.560 3.960 0.021 0.000 0.299 213 G C 0.737 175.635 174.900 -0.003 0.000 1.310 213 G CA 0.539 45.636 45.100 -0.005 0.000 0.994 213 G HN 0.491 nan 8.290 nan 0.000 0.575 214 K N 1.171 121.570 120.400 -0.003 0.000 2.313 214 K HA 0.343 4.676 4.320 0.021 0.000 0.197 214 K C 0.566 177.165 176.600 -0.002 0.000 1.061 214 K CA 0.705 56.991 56.287 -0.002 0.000 0.980 214 K CB 0.442 32.941 32.500 -0.002 0.000 0.888 214 K HN 0.474 nan 8.250 nan 0.000 0.502 215 E N 1.769 121.966 120.200 -0.003 0.000 2.212 215 E HA 0.298 4.661 4.350 0.021 0.000 0.270 215 E C -0.711 175.886 176.600 -0.006 0.000 0.956 215 E CA -0.437 55.961 56.400 -0.004 0.000 0.825 215 E CB 1.737 31.434 29.700 -0.005 0.000 1.167 215 E HN 0.095 nan 8.360 nan 0.000 0.400 216 E N 1.395 121.592 120.200 -0.004 0.000 2.301 216 E HA 0.404 4.767 4.350 0.021 0.000 0.275 216 E C -0.147 176.445 176.600 -0.013 0.000 1.030 216 E CA -0.310 56.086 56.400 -0.007 0.000 0.852 216 E CB 1.282 30.981 29.700 -0.002 0.000 1.060 216 E HN 0.303 nan 8.360 nan 0.000 0.401 217 I N 2.454 123.012 120.570 -0.020 0.000 2.646 217 I HA 0.233 4.415 4.170 0.021 0.000 0.299 217 I C -0.905 175.190 176.117 -0.036 0.000 1.036 217 I CA -1.050 60.233 61.300 -0.027 0.000 1.074 217 I CB 1.619 39.601 38.000 -0.031 0.000 1.258 217 I HN 0.244 nan 8.210 nan 0.000 0.430 218 L N 6.563 127.764 121.223 -0.037 0.000 2.277 218 L HA 0.404 4.757 4.340 0.021 0.000 0.284 218 L C -0.559 176.278 176.870 -0.055 0.000 1.028 218 L CA -0.372 54.441 54.840 -0.044 0.000 0.835 218 L CB 1.224 43.265 42.059 -0.030 0.000 1.215 218 L HN 0.260 nan 8.230 nan 0.000 0.425 219 V N 5.774 125.647 119.914 -0.069 0.000 2.439 219 V HA 0.175 4.308 4.120 0.021 0.000 0.271 219 V C 0.877 176.928 176.094 -0.072 0.000 1.040 219 V CA 0.023 62.276 62.300 -0.078 0.000 1.002 219 V CB 0.570 32.344 31.823 -0.081 0.000 1.000 219 V HN 0.892 nan 8.190 nan 0.000 0.477 220 E N 3.533 123.682 120.200 -0.084 0.000 2.759 220 E HA 0.312 4.675 4.350 0.021 0.000 0.220 220 E C -0.099 176.431 176.600 -0.115 0.000 0.974 220 E CA -0.363 56.008 56.400 -0.047 0.000 1.148 220 E CB 0.836 30.529 29.700 -0.012 0.000 1.059 220 E HN 0.689 nan 8.360 nan 0.000 0.493 221 Q N 1.282 120.912 119.800 -0.284 0.000 2.320 221 Q HA 0.177 4.529 4.340 0.021 0.000 0.272 221 Q C -1.480 174.237 176.000 -0.473 0.000 1.023 221 Q CA -0.841 54.522 55.803 -0.734 0.000 0.855 221 Q CB 2.156 30.291 28.738 -1.006 0.000 1.367 221 Q HN 0.145 nan 8.270 nan 0.000 0.406 222 D N 2.508 122.678 120.400 -0.383 0.000 2.533 222 D HA -0.090 4.563 4.640 0.021 0.000 0.236 222 D C 0.751 176.917 176.300 -0.225 0.000 1.137 222 D CA 0.760 54.670 54.000 -0.150 0.000 0.867 222 D CB 0.788 41.610 40.800 0.037 0.000 1.170 222 D HN 0.633 nan 8.370 nan 0.000 0.474 223 E N 1.331 121.455 120.200 -0.127 0.000 2.463 223 E HA 0.096 4.458 4.350 0.021 0.000 0.193 223 E C 1.333 177.909 176.600 -0.040 0.000 1.041 223 E CA -0.199 56.137 56.400 -0.106 0.000 0.879 223 E CB 0.125 29.776 29.700 -0.082 0.000 0.997 223 E HN 0.469 nan 8.360 nan 0.000 0.478 224 G N 1.861 110.654 108.800 -0.011 0.000 2.404 224 G HA2 0.007 3.979 3.960 0.021 0.000 0.213 224 G HA3 0.007 3.979 3.960 0.021 0.000 0.213 224 G C -1.611 173.365 174.900 0.126 0.000 1.189 224 G CA -0.069 45.061 45.100 0.051 0.000 0.796 224 G HN 0.268 nan 8.290 nan 0.000 0.532 225 P HA 0.183 nan 4.420 nan 0.000 0.265 225 P C -0.605 176.822 177.300 0.212 0.000 1.193 225 P CA 0.386 63.640 63.100 0.257 0.000 0.765 225 P CB 0.492 32.317 31.700 0.207 0.000 0.823 226 R N 2.952 123.603 120.500 0.253 0.000 2.476 226 R HA 0.430 4.782 4.340 0.021 0.000 0.305 226 R C 0.760 177.064 176.300 0.006 0.000 0.965 226 R CA -0.918 55.205 56.100 0.037 0.000 0.867 226 R CB 1.499 31.761 30.300 -0.062 0.000 1.176 226 R HN 0.321 nan 8.270 nan 0.000 0.447 227 R N 2.181 122.695 120.500 0.023 0.000 2.105 227 R HA -0.162 4.191 4.340 0.021 0.000 0.239 227 R C 0.776 177.073 176.300 -0.006 0.000 1.135 227 R CA 2.318 58.433 56.100 0.024 0.000 0.967 227 R CB 0.010 30.325 30.300 0.024 0.000 0.861 227 R HN 0.829 nan 8.270 nan 0.000 0.442 228 D N -0.302 120.081 120.400 -0.028 0.000 2.352 228 D HA -0.088 4.564 4.640 0.021 0.000 0.232 228 D C 0.116 176.379 176.300 -0.062 0.000 1.055 228 D CA 0.244 54.223 54.000 -0.035 0.000 0.891 228 D CB -0.331 40.451 40.800 -0.030 0.000 0.897 228 D HN 0.048 nan 8.370 nan 0.000 0.529 229 T N 0.809 115.296 114.554 -0.111 0.000 2.867 229 T HA 0.194 4.556 4.350 0.021 0.000 0.297 229 T C 0.030 174.691 174.700 -0.066 0.000 0.989 229 T CA -0.125 61.880 62.100 -0.159 0.000 1.159 229 T CB 0.476 69.129 68.868 -0.358 0.000 0.928 229 T HN 0.300 nan 8.240 nan 0.000 0.538 230 S N 4.528 120.203 115.700 -0.042 0.000 2.599 230 S HA 0.473 4.955 4.470 0.021 0.000 0.294 230 S C 0.667 175.271 174.600 0.006 0.000 1.094 230 S CA -1.041 57.153 58.200 -0.010 0.000 0.931 230 S CB 1.517 64.713 63.200 -0.007 0.000 1.093 230 S HN 0.553 nan 8.310 nan 0.000 0.488 231 L N 1.391 122.625 121.223 0.019 0.000 2.275 231 L HA 0.180 4.533 4.340 0.021 0.000 0.215 231 L C 2.143 179.029 176.870 0.026 0.000 1.119 231 L CA 1.802 56.660 54.840 0.031 0.000 0.790 231 L CB -0.797 41.283 42.059 0.034 0.000 0.919 231 L HN 0.908 nan 8.230 nan 0.000 0.443 232 E N -0.923 119.287 120.200 0.017 0.000 2.076 232 E HA -0.148 4.215 4.350 0.021 0.000 0.190 232 E C 2.092 178.700 176.600 0.012 0.000 0.979 232 E CA 0.964 57.373 56.400 0.015 0.000 0.807 232 E CB -0.026 29.681 29.700 0.010 0.000 0.761 232 E HN 0.371 nan 8.360 nan 0.000 0.454 233 K N 0.418 120.822 120.400 0.006 0.000 2.026 233 K HA -0.121 4.212 4.320 0.021 0.000 0.208 233 K C 1.941 178.548 176.600 0.011 0.000 1.048 233 K CA 0.784 57.072 56.287 0.003 0.000 0.929 233 K CB -0.158 32.336 32.500 -0.009 0.000 0.713 233 K HN 0.030 nan 8.250 nan 0.000 0.439 234 L N 0.924 122.158 121.223 0.018 0.000 2.129 234 L HA -0.174 4.178 4.340 0.021 0.000 0.212 234 L C 2.237 179.131 176.870 0.039 0.000 1.087 234 L CA 1.750 56.611 54.840 0.036 0.000 0.757 234 L CB -1.238 40.853 42.059 0.054 0.000 0.896 234 L HN 0.185 nan 8.230 nan 0.000 0.434 235 A N -1.608 121.232 122.820 0.033 0.000 2.169 235 A HA 0.172 4.505 4.320 0.021 0.000 0.212 235 A C 2.332 179.930 177.584 0.023 0.000 1.153 235 A CA 0.982 53.038 52.037 0.031 0.000 0.756 235 A CB -0.358 18.659 19.000 0.029 0.000 0.813 235 A HN 0.357 nan 8.150 nan 0.000 0.471 236 A N -0.272 122.558 122.820 0.018 0.000 2.067 236 A HA 0.317 4.650 4.320 0.021 0.000 0.217 236 A C 1.034 178.624 177.584 0.011 0.000 1.156 236 A CA 0.020 52.064 52.037 0.012 0.000 0.683 236 A CB -0.332 18.673 19.000 0.008 0.000 0.808 236 A HN 0.427 nan 8.150 nan 0.000 0.455 237 L N 0.894 122.126 121.223 0.015 0.000 2.467 237 L HA 0.222 4.575 4.340 0.021 0.000 0.270 237 L C 0.091 176.966 176.870 0.008 0.000 1.205 237 L CA -0.326 54.521 54.840 0.012 0.000 0.828 237 L CB 0.194 42.266 42.059 0.021 0.000 1.101 237 L HN 0.362 nan 8.230 nan 0.000 0.479 238 R N 1.622 122.120 120.500 -0.004 0.000 2.536 238 R HA 0.507 4.859 4.340 0.021 0.000 0.279 238 R C -2.468 173.820 176.300 -0.019 0.000 1.001 238 R CA -2.291 53.804 56.100 -0.010 0.000 1.027 238 R CB -0.611 29.678 30.300 -0.018 0.000 1.096 238 R HN 0.287 nan 8.270 nan 0.000 0.502 239 P HA -0.038 nan 4.420 nan 0.000 0.267 239 P C -0.117 177.133 177.300 -0.083 0.000 1.201 239 P CA -0.017 63.075 63.100 -0.012 0.000 0.775 239 P CB 0.464 32.170 31.700 0.010 0.000 0.854 240 V N -0.085 119.720 119.914 -0.181 0.000 3.548 240 V HA 0.136 4.268 4.120 0.021 0.000 0.279 240 V C 0.690 176.433 176.094 -0.584 0.000 1.446 240 V CA 0.770 62.812 62.300 -0.432 0.000 1.023 240 V CB -0.590 30.843 31.823 -0.651 0.000 0.820 240 V HN 0.462 nan 8.190 nan 0.000 0.438 241 F N 0.341 120.284 119.950 -0.011 0.000 2.712 241 F HA 0.488 5.029 4.527 0.023 0.000 0.297 241 F C 1.038 176.824 175.800 -0.024 0.000 1.114 241 F CA -0.222 57.765 58.000 -0.023 0.000 1.305 241 F CB 0.566 39.530 39.000 -0.061 0.000 1.086 241 F HN -0.094 nan 8.300 nan 0.000 0.599 242 R N 0.897 121.471 120.500 0.123 0.000 2.508 242 R HA 0.128 4.480 4.340 0.021 0.000 0.283 242 R C -0.697 175.624 176.300 0.034 0.000 1.120 242 R CA -0.531 55.609 56.100 0.068 0.000 0.958 242 R CB 1.741 32.078 30.300 0.062 0.000 1.215 242 R HN 0.031 nan 8.270 nan 0.000 0.427 243 E N 1.898 122.109 120.200 0.019 0.000 2.558 243 E HA -0.036 4.327 4.350 0.021 0.000 0.255 243 E C 0.509 177.115 176.600 0.011 0.000 0.968 243 E CA 1.485 57.890 56.400 0.008 0.000 0.939 243 E CB 0.347 30.050 29.700 0.005 0.000 0.921 243 E HN 0.827 nan 8.360 nan 0.000 0.477 244 G N 3.068 111.874 108.800 0.009 0.000 2.179 244 G HA2 -0.259 3.714 3.960 0.021 0.000 0.257 244 G HA3 -0.259 3.714 3.960 0.021 0.000 0.257 244 G C 0.442 175.351 174.900 0.016 0.000 1.010 244 G CA 0.194 45.300 45.100 0.010 0.000 0.736 244 G HN 0.874 nan 8.290 nan 0.000 0.513 245 G N -1.447 107.366 108.800 0.022 0.000 2.509 245 G HA2 0.642 4.614 3.960 0.021 0.000 0.269 245 G HA3 0.642 4.614 3.960 0.021 0.000 0.269 245 G C 1.129 176.048 174.900 0.032 0.000 1.416 245 G CA 1.094 46.212 45.100 0.031 0.000 1.052 245 G HN 1.321 nan 8.290 nan 0.000 0.542 246 T N -3.994 110.583 114.554 0.040 0.000 2.966 246 T HA 0.184 4.546 4.350 0.021 0.000 0.254 246 T C 0.386 175.123 174.700 0.061 0.000 0.961 246 T CA 0.063 62.187 62.100 0.039 0.000 0.915 246 T CB 0.085 68.968 68.868 0.024 0.000 1.186 246 T HN 0.257 nan 8.240 nan 0.000 0.505 247 V N 4.273 124.242 119.914 0.091 0.000 2.455 247 V HA 0.535 4.668 4.120 0.021 0.000 0.273 247 V C 0.829 177.039 176.094 0.193 0.000 1.045 247 V CA -0.082 62.313 62.300 0.158 0.000 0.976 247 V CB 0.469 32.401 31.823 0.181 0.000 0.993 247 V HN 0.757 nan 8.190 nan 0.000 0.475 248 T N 1.991 116.643 114.554 0.163 0.000 2.927 248 T HA 0.669 5.032 4.350 0.021 0.000 0.286 248 T C 1.144 175.928 174.700 0.140 0.000 1.040 248 T CA -0.097 62.064 62.100 0.102 0.000 1.010 248 T CB 1.988 70.897 68.868 0.069 0.000 1.177 248 T HN 0.590 nan 8.240 nan 0.000 0.546 249 A N 0.250 123.111 122.820 0.068 0.000 2.019 249 A HA 0.209 4.542 4.320 0.021 0.000 0.219 249 A C 2.245 179.903 177.584 0.123 0.000 1.164 249 A CA 1.649 53.740 52.037 0.090 0.000 0.644 249 A CB -1.477 17.540 19.000 0.029 0.000 0.805 249 A HN 1.101 nan 8.150 nan 0.000 0.449 250 G N 0.427 109.294 108.800 0.112 0.000 2.464 250 G HA2 -0.110 3.862 3.960 0.021 0.000 0.217 250 G HA3 -0.110 3.862 3.960 0.021 0.000 0.217 250 G C 0.896 175.895 174.900 0.166 0.000 1.138 250 G CA 0.877 46.053 45.100 0.127 0.000 0.793 250 G HN 0.792 nan 8.290 nan 0.000 0.539 251 N N -0.772 118.029 118.700 0.169 0.000 2.321 251 N HA 0.300 5.053 4.740 0.021 0.000 0.242 251 N C -0.235 175.394 175.510 0.197 0.000 1.141 251 N CA -0.284 52.872 53.050 0.177 0.000 0.864 251 N CB 0.803 39.377 38.487 0.146 0.000 1.100 251 N HN -0.029 nan 8.380 nan 0.000 0.510 252 S N -0.712 115.116 115.700 0.213 0.000 2.595 252 S HA 0.561 5.043 4.470 0.021 0.000 0.281 252 S C -0.652 173.986 174.600 0.063 0.000 1.117 252 S CA -0.943 57.383 58.200 0.210 0.000 0.873 252 S CB 1.446 64.937 63.200 0.484 0.000 1.108 252 S HN 0.420 nan 8.310 nan 0.000 0.477 253 S N 2.323 117.953 115.700 -0.116 0.000 2.592 253 S HA 0.555 5.037 4.470 0.021 0.000 0.271 253 S C -2.247 172.361 174.600 0.012 0.000 1.326 253 S CA -0.702 57.458 58.200 -0.067 0.000 1.024 253 S CB 0.205 63.317 63.200 -0.146 0.000 0.921 253 S HN 0.514 nan 8.310 nan 0.000 0.527 254 P HA 0.455 nan 4.420 nan 0.000 0.317 254 P C -0.941 176.391 177.300 0.053 0.000 1.307 254 P CA -0.902 62.235 63.100 0.062 0.000 0.749 254 P CB 0.528 32.269 31.700 0.069 0.000 1.377 255 L N 0.690 121.939 121.223 0.043 0.000 2.296 255 L HA 0.445 4.798 4.340 0.021 0.000 0.286 255 L C 0.012 176.931 176.870 0.082 0.000 1.023 255 L CA -0.418 54.443 54.840 0.035 0.000 0.812 255 L CB 0.773 42.822 42.059 -0.017 0.000 1.223 255 L HN 0.366 nan 8.230 nan 0.000 0.421 256 N N 0.871 119.602 118.700 0.051 0.000 2.571 256 N HA 0.490 5.242 4.740 0.021 0.000 0.273 256 N C -1.673 173.847 175.510 0.017 0.000 1.340 256 N CA -0.934 52.144 53.050 0.046 0.000 0.789 256 N CB 1.610 40.117 38.487 0.035 0.000 1.514 256 N HN 0.395 nan 8.380 nan 0.000 0.499 257 D N -0.539 119.864 120.400 0.004 0.000 2.252 257 D HA 0.722 5.374 4.640 0.021 0.000 0.245 257 D C -0.118 176.175 176.300 -0.011 0.000 1.009 257 D CA -0.315 53.678 54.000 -0.013 0.000 0.870 257 D CB 1.958 42.742 40.800 -0.026 0.000 1.251 257 D HN 0.631 nan 8.370 nan 0.000 0.460 258 G N -0.740 108.053 108.800 -0.011 0.000 2.338 258 G HA2 0.587 4.559 3.960 0.021 0.000 0.295 258 G HA3 0.587 4.559 3.960 0.021 0.000 0.295 258 G C -2.035 172.866 174.900 0.002 0.000 1.461 258 G CA -0.350 44.748 45.100 -0.004 0.000 0.817 258 G HN 0.617 nan 8.290 nan 0.000 0.556 259 A N -1.106 121.722 122.820 0.012 0.000 2.594 259 A HA 1.131 5.464 4.320 0.021 0.000 0.295 259 A C -0.374 177.228 177.584 0.029 0.000 1.071 259 A CA 0.256 52.305 52.037 0.020 0.000 0.685 259 A CB 1.544 20.562 19.000 0.029 0.000 1.285 259 A HN 2.624 nan 8.150 nan 0.000 0.405 260 A N -0.179 122.660 122.820 0.032 0.000 2.594 260 A HA 1.017 5.349 4.320 0.021 0.000 0.295 260 A C -0.640 176.971 177.584 0.045 0.000 1.071 260 A CA 0.060 52.122 52.037 0.043 0.000 0.685 260 A CB 1.254 20.280 19.000 0.043 0.000 1.285 260 A HN 2.673 nan 8.150 nan 0.000 0.405 261 A N 0.169 123.023 122.820 0.058 0.000 2.547 261 A HA 0.762 5.094 4.320 0.021 0.000 0.297 261 A C -1.438 176.189 177.584 0.072 0.000 1.056 261 A CA -0.202 51.870 52.037 0.058 0.000 0.688 261 A CB 1.406 20.440 19.000 0.056 0.000 1.282 261 A HN 2.241 nan 8.150 nan 0.000 0.400 262 V N 3.035 122.989 119.914 0.067 0.000 2.604 262 V HA 0.741 4.874 4.120 0.021 0.000 0.305 262 V C -1.359 174.778 176.094 0.072 0.000 1.043 262 V CA -0.776 61.565 62.300 0.068 0.000 0.888 262 V CB 1.507 33.362 31.823 0.054 0.000 0.995 262 V HN 1.132 nan 8.190 nan 0.000 0.429 263 L N 7.421 128.689 121.223 0.075 0.000 2.257 263 L HA 0.650 5.002 4.340 0.021 0.000 0.290 263 L C -1.002 175.916 176.870 0.080 0.000 1.044 263 L CA 0.215 55.102 54.840 0.078 0.000 0.810 263 L CB 0.934 43.039 42.059 0.077 0.000 1.193 263 L HN 0.649 nan 8.230 nan 0.000 0.425 264 L N 5.904 127.178 121.223 0.085 0.000 2.329 264 L HA 0.741 5.094 4.340 0.021 0.000 0.279 264 L C -0.335 176.583 176.870 0.081 0.000 1.014 264 L CA -0.322 54.575 54.840 0.095 0.000 0.814 264 L CB 1.869 43.971 42.059 0.071 0.000 1.257 264 L HN 0.437 nan 8.230 nan 0.000 0.424 265 V N 1.378 121.348 119.914 0.094 0.000 3.078 265 V HA 0.663 4.796 4.120 0.021 0.000 0.311 265 V C -0.287 175.821 176.094 0.024 0.000 1.138 265 V CA -0.518 61.792 62.300 0.017 0.000 1.007 265 V CB 2.846 34.689 31.823 0.034 0.000 1.045 265 V HN 0.896 nan 8.190 nan 0.000 0.432 266 S N 2.703 118.385 115.700 -0.030 0.000 2.579 266 S HA 0.098 4.580 4.470 0.021 0.000 0.275 266 S C 1.034 175.463 174.600 -0.285 0.000 1.345 266 S CA 0.362 58.503 58.200 -0.098 0.000 1.031 266 S CB 0.932 64.119 63.200 -0.022 0.000 0.892 266 S HN 0.947 nan 8.310 nan 0.000 0.529 267 D N 1.879 121.859 120.400 -0.701 0.000 2.149 267 D HA -0.264 4.388 4.640 0.021 0.000 0.198 267 D C 1.266 177.202 176.300 -0.607 0.000 0.990 267 D CA 1.758 54.930 54.000 -1.380 0.000 0.839 267 D CB -0.777 39.040 40.800 -1.638 0.000 0.948 267 D HN 0.832 nan 8.370 nan 0.000 0.460 268 D N -0.310 119.924 120.400 -0.277 0.000 2.144 268 D HA -0.239 4.413 4.640 0.021 0.000 0.200 268 D C 2.229 178.530 176.300 0.001 0.000 0.978 268 D CA 0.596 54.533 54.000 -0.105 0.000 0.833 268 D CB -0.948 39.822 40.800 -0.050 0.000 0.961 268 D HN 0.325 nan 8.370 nan 0.000 0.470 269 Y N 2.061 122.330 120.300 -0.051 0.000 2.163 269 Y HA -0.065 4.498 4.550 0.021 0.000 0.288 269 Y C 2.855 178.856 175.900 0.170 0.000 1.136 269 Y CA 1.952 60.112 58.100 0.100 0.000 1.147 269 Y CB -0.343 38.167 38.460 0.083 0.000 0.987 269 Y HN 0.051 nan 8.280 nan 0.000 0.509 270 A N 0.486 123.499 122.820 0.321 0.000 1.892 270 A HA -0.283 4.050 4.320 0.021 0.000 0.218 270 A C 2.167 179.884 177.584 0.221 0.000 1.188 270 A CA 2.351 54.592 52.037 0.340 0.000 0.631 270 A CB -0.674 18.626 19.000 0.499 0.000 0.822 270 A HN 0.546 nan 8.150 nan 0.000 0.447 271 K N -0.503 119.981 120.400 0.139 0.000 2.026 271 K HA -0.060 4.273 4.320 0.021 0.000 0.208 271 K C 2.195 178.768 176.600 -0.046 0.000 1.048 271 K CA 1.236 57.571 56.287 0.080 0.000 0.929 271 K CB -0.344 32.185 32.500 0.047 0.000 0.713 271 K HN 0.445 nan 8.250 nan 0.000 0.439 272 A N 0.754 123.474 122.820 -0.167 0.000 2.121 272 A HA -0.129 4.203 4.320 0.021 0.000 0.218 272 A C 1.096 178.270 177.584 -0.684 0.000 1.154 272 A CA 1.158 52.941 52.037 -0.422 0.000 0.679 272 A CB -0.317 18.354 19.000 -0.549 0.000 0.795 272 A HN 0.325 nan 8.150 nan 0.000 0.458 273 H N -1.830 117.139 119.070 -0.168 0.000 2.785 273 H HA 0.278 4.846 4.556 0.021 0.000 0.268 273 H C 1.315 176.622 175.328 -0.036 0.000 1.153 273 H CA 0.295 56.257 56.048 -0.143 0.000 1.111 273 H CB 0.179 29.790 29.762 -0.252 0.000 1.633 273 H HN 0.561 nan 8.280 nan 0.000 0.576 274 G N 1.968 110.801 108.800 0.055 0.000 2.249 274 G HA2 -0.277 3.695 3.960 0.021 0.000 0.273 274 G HA3 -0.277 3.695 3.960 0.021 0.000 0.273 274 G C 0.099 175.062 174.900 0.106 0.000 1.036 274 G CA 0.025 45.167 45.100 0.070 0.000 0.824 274 G HN 0.288 nan 8.290 nan 0.000 0.504 275 L N -0.030 121.291 121.223 0.162 0.000 2.290 275 L HA 0.380 4.733 4.340 0.021 0.000 0.284 275 L C 1.276 178.235 176.870 0.150 0.000 1.078 275 L CA -0.756 54.185 54.840 0.168 0.000 0.815 275 L CB 1.100 43.300 42.059 0.235 0.000 1.162 275 L HN 0.287 nan 8.230 nan 0.000 0.435 276 R N 5.344 125.892 120.500 0.081 0.000 2.242 276 R HA 0.309 4.661 4.340 0.021 0.000 0.334 276 R C -2.368 173.921 176.300 -0.017 0.000 1.071 276 R CA -1.429 54.682 56.100 0.018 0.000 0.922 276 R CB 0.685 30.982 30.300 -0.005 0.000 1.023 276 R HN 0.302 nan 8.270 nan 0.000 0.458 277 P HA -0.079 nan 4.420 nan 0.000 0.266 277 P C 0.024 177.211 177.300 -0.188 0.000 1.195 277 P CA -0.339 62.647 63.100 -0.190 0.000 0.768 277 P CB 0.688 32.032 31.700 -0.593 0.000 0.838 278 L N 1.713 122.844 121.223 -0.154 0.000 2.362 278 L HA 0.461 4.814 4.340 0.021 0.000 0.204 278 L C 0.730 177.489 176.870 -0.185 0.000 1.060 278 L CA 1.109 55.848 54.840 -0.169 0.000 0.827 278 L CB -0.778 41.178 42.059 -0.173 0.000 1.027 278 L HN 0.479 nan 8.230 nan 0.000 0.474 279 A N -0.779 121.939 122.820 -0.170 0.000 2.540 279 A HA 0.624 4.956 4.320 0.021 0.000 0.291 279 A C -0.929 176.584 177.584 -0.118 0.000 1.083 279 A CA -0.606 51.335 52.037 -0.160 0.000 0.650 279 A CB 1.268 20.206 19.000 -0.104 0.000 1.292 279 A HN 0.043 nan 8.150 nan 0.000 0.435 280 R N 0.302 120.761 120.500 -0.068 0.000 2.561 280 R HA 0.622 4.975 4.340 0.021 0.000 0.297 280 R C -1.597 174.794 176.300 0.153 0.000 0.969 280 R CA -0.507 55.646 56.100 0.090 0.000 0.879 280 R CB 1.845 32.172 30.300 0.044 0.000 1.178 280 R HN 0.590 nan 8.270 nan 0.000 0.445 281 V N 6.144 126.209 119.914 0.251 0.000 2.415 281 V HA 0.151 4.284 4.120 0.021 0.000 0.267 281 V C 1.399 177.711 176.094 0.363 0.000 1.042 281 V CA -0.047 62.410 62.300 0.261 0.000 1.000 281 V CB 0.936 32.896 31.823 0.228 0.000 1.015 281 V HN 0.815 nan 8.190 nan 0.000 0.478 282 R N 2.948 123.603 120.500 0.258 0.000 2.055 282 R HA 0.416 4.768 4.340 0.021 0.000 0.221 282 R C 0.559 176.983 176.300 0.206 0.000 1.154 282 R CA 1.224 57.451 56.100 0.212 0.000 0.975 282 R CB 0.382 30.788 30.300 0.178 0.000 0.869 282 R HN 0.768 nan 8.270 nan 0.000 0.437 283 A N 0.365 123.316 122.820 0.218 0.000 2.606 283 A HA 0.656 4.989 4.320 0.021 0.000 0.293 283 A C -1.206 176.504 177.584 0.210 0.000 1.082 283 A CA -0.666 51.495 52.037 0.207 0.000 0.685 283 A CB 1.520 20.579 19.000 0.099 0.000 1.284 283 A HN 0.133 nan 8.150 nan 0.000 0.408 284 I N 0.136 120.836 120.570 0.217 0.000 2.730 284 I HA 0.778 4.961 4.170 0.021 0.000 0.298 284 I C 0.099 176.279 176.117 0.105 0.000 1.089 284 I CA -0.732 60.654 61.300 0.142 0.000 1.041 284 I CB 2.350 40.422 38.000 0.120 0.000 1.235 284 I HN 0.939 nan 8.210 nan 0.000 0.423 285 A N 3.906 126.772 122.820 0.077 0.000 2.547 285 A HA 0.804 5.136 4.320 0.021 0.000 0.297 285 A C -1.889 175.726 177.584 0.051 0.000 1.056 285 A CA -0.566 51.510 52.037 0.064 0.000 0.688 285 A CB 2.102 21.144 19.000 0.070 0.000 1.282 285 A HN 0.462 nan 8.150 nan 0.000 0.400 286 V N 0.534 120.472 119.914 0.039 0.000 2.876 286 V HA 0.955 5.088 4.120 0.021 0.000 0.312 286 V C -0.328 175.783 176.094 0.028 0.000 1.085 286 V CA 0.366 62.683 62.300 0.028 0.000 0.945 286 V CB 1.863 33.692 31.823 0.010 0.000 1.017 286 V HN 2.279 nan 8.190 nan 0.000 0.428 287 A N 3.490 126.325 122.820 0.024 0.000 2.604 287 A HA 0.901 5.233 4.320 0.021 0.000 0.295 287 A C -0.428 177.162 177.584 0.011 0.000 1.067 287 A CA -0.088 51.963 52.037 0.022 0.000 0.683 287 A CB 1.780 20.801 19.000 0.035 0.000 1.281 287 A HN 1.555 nan 8.150 nan 0.000 0.407 288 G N -0.245 108.559 108.800 0.006 0.000 2.388 288 G HA2 0.745 4.718 3.960 0.021 0.000 0.330 288 G HA3 0.745 4.718 3.960 0.021 0.000 0.330 288 G C -0.329 174.570 174.900 -0.001 0.000 1.142 288 G CA 0.045 45.141 45.100 -0.006 0.000 0.908 288 G HN 2.032 nan 8.290 nan 0.000 0.473 289 V N -0.752 119.156 119.914 -0.010 0.000 3.102 289 V HA 0.850 4.983 4.120 0.021 0.000 0.312 289 V C -2.557 173.532 176.094 -0.009 0.000 1.135 289 V CA -2.741 59.558 62.300 -0.002 0.000 1.022 289 V CB 2.277 34.097 31.823 -0.004 0.000 1.056 289 V HN 0.645 nan 8.190 nan 0.000 0.436 290 P HA 0.217 nan 4.420 nan 0.000 0.264 290 P C -2.387 174.919 177.300 0.011 0.000 1.193 290 P CA -0.812 62.305 63.100 0.029 0.000 0.763 290 P CB 0.509 32.254 31.700 0.074 0.000 0.810 291 P HA -0.199 nan 4.420 nan 0.000 0.216 291 P C 1.541 178.875 177.300 0.057 0.000 1.154 291 P CA 1.925 65.033 63.100 0.013 0.000 0.865 291 P CB -0.249 31.452 31.700 0.002 0.000 0.789 292 R N 0.555 121.102 120.500 0.079 0.000 2.303 292 R HA -0.055 4.297 4.340 0.021 0.000 0.225 292 R C 1.100 177.405 176.300 0.009 0.000 1.114 292 R CA 1.397 57.529 56.100 0.054 0.000 1.007 292 R CB -1.131 29.206 30.300 0.062 0.000 0.861 292 R HN 0.313 nan 8.270 nan 0.000 0.471 293 I N -2.347 118.225 120.570 0.003 0.000 2.913 293 I HA 0.273 4.455 4.170 0.021 0.000 0.334 293 I C 0.836 176.928 176.117 -0.043 0.000 1.449 293 I CA -0.920 60.360 61.300 -0.033 0.000 0.867 293 I CB 0.979 38.968 38.000 -0.017 0.000 1.918 293 I HN -0.070 nan 8.210 nan 0.000 0.556 294 M N 0.137 119.719 119.600 -0.030 0.000 2.337 294 M HA 0.108 4.601 4.480 0.021 0.000 0.261 294 M C 1.848 178.120 176.300 -0.045 0.000 1.067 294 M CA 2.165 57.449 55.300 -0.028 0.000 1.074 294 M CB -1.317 31.276 32.600 -0.011 0.000 1.395 294 M HN 0.316 nan 8.290 nan 0.000 0.431 295 G N 2.358 111.117 108.800 -0.068 0.000 2.469 295 G HA2 -0.186 3.787 3.960 0.021 0.000 0.220 295 G HA3 -0.186 3.787 3.960 0.021 0.000 0.220 295 G C 1.523 176.336 174.900 -0.144 0.000 1.136 295 G CA 1.363 46.406 45.100 -0.096 0.000 0.759 295 G HN 0.854 nan 8.290 nan 0.000 0.562 296 I N -0.866 119.610 120.570 -0.157 0.000 3.444 296 I HA 0.239 4.421 4.170 0.021 0.000 0.287 296 I C 2.418 178.471 176.117 -0.107 0.000 1.302 296 I CA 0.560 61.756 61.300 -0.173 0.000 1.368 296 I CB -0.626 37.286 38.000 -0.145 0.000 1.048 296 I HN 0.034 nan 8.210 nan 0.000 0.487 297 G N 2.768 111.528 108.800 -0.066 0.000 2.656 297 G HA2 -0.248 3.725 3.960 0.021 0.000 0.223 297 G HA3 -0.248 3.725 3.960 0.021 0.000 0.223 297 G C -0.425 174.474 174.900 -0.001 0.000 1.130 297 G CA 1.365 46.450 45.100 -0.026 0.000 0.758 297 G HN 0.419 nan 8.290 nan 0.000 0.608 298 P HA -0.039 nan 4.420 nan 0.000 0.218 298 P C 2.089 179.480 177.300 0.152 0.000 1.148 298 P CA 0.904 64.046 63.100 0.070 0.000 0.822 298 P CB -0.056 31.654 31.700 0.016 0.000 0.784 299 V N 1.860 121.787 119.914 0.022 0.000 2.214 299 V HA -0.178 3.954 4.120 0.021 0.000 0.245 299 V C -0.204 175.996 176.094 0.176 0.000 1.047 299 V CA 3.090 65.456 62.300 0.109 0.000 0.998 299 V CB -2.595 29.209 31.823 -0.031 0.000 0.633 299 V HN 0.223 nan 8.190 nan 0.000 0.446 300 P HA -0.139 nan 4.420 nan 0.000 0.220 300 P C 1.422 178.786 177.300 0.106 0.000 1.148 300 P CA 2.148 65.304 63.100 0.094 0.000 0.803 300 P CB -0.018 31.717 31.700 0.059 0.000 0.782 301 A N -0.152 122.738 122.820 0.115 0.000 1.930 301 A HA -0.058 4.274 4.320 0.021 0.000 0.215 301 A C 2.311 179.984 177.584 0.147 0.000 1.176 301 A CA 1.859 53.963 52.037 0.112 0.000 0.632 301 A CB -1.661 17.398 19.000 0.099 0.000 0.819 301 A HN 0.159 nan 8.150 nan 0.000 0.445 302 T N -0.397 114.292 114.554 0.225 0.000 2.821 302 T HA -0.117 4.246 4.350 0.021 0.000 0.267 302 T C 2.061 176.868 174.700 0.178 0.000 1.046 302 T CA 1.433 63.680 62.100 0.245 0.000 1.139 302 T CB -0.238 68.889 68.868 0.433 0.000 0.871 302 T HN 0.662 nan 8.240 nan 0.000 0.454 303 R N 1.502 122.112 120.500 0.183 0.000 2.080 303 R HA -0.079 4.274 4.340 0.021 0.000 0.236 303 R C 2.189 178.540 176.300 0.085 0.000 1.137 303 R CA 1.572 57.748 56.100 0.126 0.000 0.943 303 R CB -0.158 30.212 30.300 0.117 0.000 0.846 303 R HN 0.235 nan 8.270 nan 0.000 0.431 304 K N -0.034 120.416 120.400 0.082 0.000 2.147 304 K HA -0.082 4.250 4.320 0.021 0.000 0.205 304 K C 2.123 178.757 176.600 0.058 0.000 1.049 304 K CA 1.256 57.580 56.287 0.061 0.000 0.936 304 K CB -0.080 32.456 32.500 0.059 0.000 0.722 304 K HN 0.345 nan 8.250 nan 0.000 0.446 305 A N 1.536 124.398 122.820 0.071 0.000 1.854 305 A HA -0.089 4.244 4.320 0.021 0.000 0.214 305 A C 2.144 179.754 177.584 0.043 0.000 1.192 305 A CA 0.919 52.996 52.037 0.066 0.000 0.611 305 A CB -0.627 18.421 19.000 0.080 0.000 0.832 305 A HN 0.130 nan 8.150 nan 0.000 0.442 306 L N -0.453 120.791 121.223 0.035 0.000 2.013 306 L HA -0.243 4.110 4.340 0.021 0.000 0.212 306 L C 2.790 179.655 176.870 -0.010 0.000 1.073 306 L CA 1.969 56.806 54.840 -0.003 0.000 0.753 306 L CB -0.422 41.638 42.059 0.003 0.000 0.890 306 L HN 0.591 nan 8.230 nan 0.000 0.432 307 E N 0.444 120.650 120.200 0.010 0.000 2.110 307 E HA -0.238 4.125 4.350 0.021 0.000 0.193 307 E C 2.230 178.829 176.600 -0.002 0.000 0.988 307 E CA 1.177 57.579 56.400 0.003 0.000 0.804 307 E CB 0.092 29.801 29.700 0.015 0.000 0.745 307 E HN 0.450 nan 8.360 nan 0.000 0.458 308 R N -0.496 120.009 120.500 0.008 0.000 2.189 308 R HA 0.011 4.364 4.340 0.021 0.000 0.218 308 R C 1.948 178.244 176.300 -0.007 0.000 1.074 308 R CA 0.806 56.907 56.100 0.003 0.000 0.991 308 R CB 0.041 30.353 30.300 0.021 0.000 0.883 308 R HN 0.071 nan 8.270 nan 0.000 0.457 309 A N 0.071 122.890 122.820 -0.002 0.000 2.308 309 A HA 0.254 4.586 4.320 0.021 0.000 0.217 309 A C 1.181 178.746 177.584 -0.031 0.000 1.216 309 A CA 0.495 52.531 52.037 -0.001 0.000 0.864 309 A CB 0.201 19.213 19.000 0.020 0.000 0.902 309 A HN 0.340 nan 8.150 nan 0.000 0.499 310 G N -0.471 108.304 108.800 -0.042 0.000 2.295 310 G HA2 -0.200 3.773 3.960 0.021 0.000 0.287 310 G HA3 -0.200 3.773 3.960 0.021 0.000 0.287 310 G C -0.150 174.686 174.900 -0.106 0.000 1.055 310 G CA 0.772 45.838 45.100 -0.057 0.000 0.922 310 G HN 0.504 nan 8.290 nan 0.000 0.503 311 L N -0.936 120.208 121.223 -0.132 0.000 2.277 311 L HA 0.836 5.188 4.340 0.021 0.000 0.254 311 L C 0.339 177.115 176.870 -0.156 0.000 1.044 311 L CA -1.132 53.575 54.840 -0.222 0.000 0.842 311 L CB 2.199 44.045 42.059 -0.354 0.000 1.422 311 L HN 0.134 nan 8.230 nan 0.000 0.422 312 S N -0.705 114.886 115.700 -0.180 0.000 2.568 312 S HA 0.362 4.845 4.470 0.021 0.000 0.302 312 S C 0.317 174.848 174.600 -0.116 0.000 1.082 312 S CA -0.558 57.585 58.200 -0.094 0.000 1.009 312 S CB 1.672 64.831 63.200 -0.069 0.000 1.069 312 S HN 0.514 nan 8.310 nan 0.000 0.500 313 F N 2.985 122.833 119.950 -0.171 0.000 2.154 313 F HA -0.218 4.316 4.527 0.012 0.000 0.301 313 F C 2.571 178.260 175.800 -0.185 0.000 1.087 313 F CA 2.208 60.072 58.000 -0.225 0.000 1.274 313 F CB -0.439 38.399 39.000 -0.270 0.000 1.009 313 F HN 0.682 nan 8.300 nan 0.000 0.485 314 S N -0.936 114.744 115.700 -0.033 0.000 2.469 314 S HA -0.186 4.296 4.470 0.021 0.000 0.238 314 S C 1.367 175.879 174.600 -0.148 0.000 0.998 314 S CA 1.405 59.567 58.200 -0.062 0.000 0.957 314 S CB -0.620 62.575 63.200 -0.008 0.000 0.764 314 S HN 0.431 nan 8.310 nan 0.000 0.514 315 D N 1.233 121.495 120.400 -0.229 0.000 2.323 315 D HA 0.205 4.858 4.640 0.021 0.000 0.209 315 D C 0.246 176.411 176.300 -0.225 0.000 0.973 315 D CA 0.169 54.008 54.000 -0.268 0.000 0.874 315 D CB -0.253 40.255 40.800 -0.486 0.000 0.930 315 D HN 0.410 nan 8.370 nan 0.000 0.521 316 L N 0.555 121.585 121.223 -0.321 0.000 2.462 316 L HA 0.245 4.598 4.340 0.021 0.000 0.272 316 L C 1.658 178.423 176.870 -0.174 0.000 1.166 316 L CA -0.149 54.517 54.840 -0.290 0.000 0.880 316 L CB 1.094 42.778 42.059 -0.624 0.000 1.142 316 L HN 0.028 nan 8.230 nan 0.000 0.473 317 G N 4.112 112.875 108.800 -0.062 0.000 3.044 317 G HA2 0.299 4.271 3.960 0.021 0.000 0.223 317 G HA3 0.299 4.271 3.960 0.021 0.000 0.223 317 G C -0.252 174.615 174.900 -0.055 0.000 1.123 317 G CA 0.124 45.198 45.100 -0.044 0.000 0.765 317 G HN 0.311 nan 8.290 nan 0.000 0.546 318 L N 0.712 121.892 121.223 -0.071 0.000 2.588 318 L HA 0.584 4.936 4.340 0.021 0.000 0.263 318 L C -1.585 175.249 176.870 -0.059 0.000 0.935 318 L CA -0.964 53.845 54.840 -0.052 0.000 0.891 318 L CB 2.057 44.092 42.059 -0.040 0.000 1.318 318 L HN -0.032 nan 8.230 nan 0.000 0.409 319 I N 4.120 124.675 120.570 -0.025 0.000 2.418 319 I HA 0.411 4.593 4.170 0.021 0.000 0.287 319 I C -0.428 175.738 176.117 0.081 0.000 1.008 319 I CA -0.504 60.804 61.300 0.013 0.000 1.104 319 I CB 1.900 39.923 38.000 0.040 0.000 1.264 319 I HN 0.411 nan 8.210 nan 0.000 0.438 320 E N 6.424 126.679 120.200 0.092 0.000 2.101 320 E HA 0.312 4.674 4.350 0.021 0.000 0.260 320 E C -1.263 175.429 176.600 0.152 0.000 0.897 320 E CA -0.763 55.701 56.400 0.107 0.000 0.744 320 E CB 1.949 31.695 29.700 0.078 0.000 1.140 320 E HN 0.292 nan 8.360 nan 0.000 0.419 321 L N 4.350 125.687 121.223 0.189 0.000 2.276 321 L HA 0.352 4.705 4.340 0.021 0.000 0.286 321 L C -0.279 176.659 176.870 0.113 0.000 1.024 321 L CA -0.637 54.324 54.840 0.202 0.000 0.826 321 L CB 0.945 43.178 42.059 0.291 0.000 1.211 321 L HN 0.163 nan 8.230 nan 0.000 0.422 322 N N 3.224 121.952 118.700 0.047 0.000 2.411 322 N HA -0.028 4.725 4.740 0.021 0.000 0.261 322 N C -0.601 174.854 175.510 -0.092 0.000 1.248 322 N CA 0.436 53.460 53.050 -0.043 0.000 0.885 322 N CB 0.495 38.919 38.487 -0.104 0.000 1.062 322 N HN 0.601 nan 8.380 nan 0.000 0.471 323 E N 2.811 122.955 120.200 -0.094 0.000 1.932 323 E HA 0.218 4.580 4.350 0.021 0.000 0.259 323 E C 0.249 176.676 176.600 -0.288 0.000 1.099 323 E CA -0.437 55.906 56.400 -0.095 0.000 0.970 323 E CB 0.402 30.157 29.700 0.093 0.000 1.143 323 E HN 0.630 nan 8.360 nan 0.000 0.441 324 A N 3.103 125.692 122.820 -0.386 0.000 1.930 324 A HA 0.062 4.395 4.320 0.021 0.000 0.215 324 A C 0.242 177.241 177.584 -0.975 0.000 1.176 324 A CA 0.894 52.533 52.037 -0.662 0.000 0.632 324 A CB 0.119 18.824 19.000 -0.492 0.000 0.819 324 A HN 0.438 nan 8.150 nan 0.000 0.445 325 F N -3.726 116.129 119.950 -0.159 0.000 2.604 325 F HA 0.548 5.086 4.527 0.019 0.000 0.316 325 F C 0.956 176.595 175.800 -0.269 0.000 1.136 325 F CA -0.696 57.212 58.000 -0.154 0.000 0.989 325 F CB 1.207 40.110 39.000 -0.161 0.000 1.258 325 F HN 0.052 nan 8.300 nan 0.000 0.451 326 A N 2.175 124.941 122.820 -0.090 0.000 1.892 326 A HA -0.105 4.227 4.320 0.021 0.000 0.218 326 A C 2.265 179.621 177.584 -0.380 0.000 1.188 326 A CA 2.577 54.367 52.037 -0.412 0.000 0.631 326 A CB -1.048 17.861 19.000 -0.152 0.000 0.822 326 A HN 0.981 nan 8.150 nan 0.000 0.447 327 A N -0.009 122.717 122.820 -0.157 0.000 1.908 327 A HA -0.223 4.109 4.320 0.021 0.000 0.218 327 A C 2.174 179.628 177.584 -0.216 0.000 1.181 327 A CA 2.286 54.227 52.037 -0.161 0.000 0.627 327 A CB -0.665 18.261 19.000 -0.123 0.000 0.818 327 A HN 0.793 nan 8.150 nan 0.000 0.445 328 Q N -0.115 119.588 119.800 -0.161 0.000 2.046 328 Q HA 0.117 4.470 4.340 0.021 0.000 0.200 328 Q C 1.958 177.791 176.000 -0.277 0.000 0.975 328 Q CA 2.177 57.865 55.803 -0.192 0.000 0.836 328 Q CB -0.879 27.838 28.738 -0.036 0.000 0.896 328 Q HN 0.437 nan 8.270 nan 0.000 0.428 329 A N 1.278 123.910 122.820 -0.314 0.000 1.883 329 A HA -0.125 4.208 4.320 0.021 0.000 0.217 329 A C 2.260 179.651 177.584 -0.322 0.000 1.186 329 A CA 1.681 53.514 52.037 -0.341 0.000 0.624 329 A CB -0.980 17.727 19.000 -0.488 0.000 0.822 329 A HN 0.442 nan 8.150 nan 0.000 0.444 330 L N -0.862 120.139 121.223 -0.369 0.000 2.083 330 L HA -0.205 4.148 4.340 0.021 0.000 0.209 330 L C 3.063 179.819 176.870 -0.190 0.000 1.083 330 L CA 0.998 55.720 54.840 -0.197 0.000 0.752 330 L CB -0.559 41.407 42.059 -0.154 0.000 0.899 330 L HN 0.454 nan 8.230 nan 0.000 0.433 331 A N -0.338 122.289 122.820 -0.321 0.000 1.898 331 A HA -0.128 4.205 4.320 0.021 0.000 0.216 331 A C 2.346 179.663 177.584 -0.444 0.000 1.181 331 A CA 1.635 53.357 52.037 -0.524 0.000 0.620 331 A CB -0.725 17.697 19.000 -0.964 0.000 0.819 331 A HN 0.182 nan 8.150 nan 0.000 0.442 332 V N 0.215 119.853 119.914 -0.459 0.000 2.295 332 V HA -0.254 3.879 4.120 0.021 0.000 0.246 332 V C 2.545 178.258 176.094 -0.635 0.000 1.049 332 V CA 1.893 63.826 62.300 -0.611 0.000 1.024 332 V CB -0.793 30.604 31.823 -0.710 0.000 0.648 332 V HN 0.577 nan 8.190 nan 0.000 0.447 333 L N -0.519 120.490 121.223 -0.356 0.000 2.129 333 L HA -0.196 4.157 4.340 0.021 0.000 0.212 333 L C 2.905 179.759 176.870 -0.027 0.000 1.087 333 L CA 1.392 56.175 54.840 -0.095 0.000 0.757 333 L CB -0.636 41.464 42.059 0.069 0.000 0.896 333 L HN 0.303 nan 8.230 nan 0.000 0.434 334 R N 0.048 120.530 120.500 -0.030 0.000 2.080 334 R HA -0.146 4.207 4.340 0.021 0.000 0.236 334 R C 2.066 178.392 176.300 0.042 0.000 1.137 334 R CA 1.168 57.306 56.100 0.062 0.000 0.943 334 R CB -0.698 29.721 30.300 0.199 0.000 0.846 334 R HN 0.390 nan 8.270 nan 0.000 0.431 335 E N -0.352 119.843 120.200 -0.009 0.000 2.130 335 E HA -0.197 4.165 4.350 0.021 0.000 0.196 335 E C 1.779 178.406 176.600 0.045 0.000 0.998 335 E CA 0.892 57.281 56.400 -0.019 0.000 0.806 335 E CB -0.137 29.492 29.700 -0.118 0.000 0.738 335 E HN 0.435 nan 8.360 nan 0.000 0.459 336 W N 0.477 121.684 121.300 -0.155 0.000 3.139 336 W HA 0.141 4.807 4.660 0.010 0.000 0.260 336 W C 0.424 176.807 176.519 -0.227 0.000 1.312 336 W CA 0.149 57.289 57.345 -0.341 0.000 1.606 336 W CB -0.445 28.678 29.460 -0.562 0.000 1.118 336 W HN -0.145 nan 8.180 nan 0.000 0.675 337 S N 0.643 116.409 115.700 0.111 0.000 3.797 337 S HA -0.172 4.311 4.470 0.021 0.000 0.374 337 S C -0.254 174.410 174.600 0.107 0.000 0.970 337 S CA 0.405 58.654 58.200 0.082 0.000 1.177 337 S CB -2.100 61.131 63.200 0.052 0.000 0.891 337 S HN 0.101 nan 8.310 nan 0.000 0.491 338 L N 0.328 121.641 121.223 0.150 0.000 2.341 338 L HA 0.735 5.087 4.340 0.021 0.000 0.267 338 L C 0.386 177.350 176.870 0.156 0.000 1.009 338 L CA -0.640 54.307 54.840 0.178 0.000 0.819 338 L CB 2.041 44.268 42.059 0.280 0.000 1.323 338 L HN 0.289 nan 8.230 nan 0.000 0.425 339 S N 1.329 117.112 115.700 0.138 0.000 2.565 339 S HA 0.316 4.798 4.470 0.021 0.000 0.290 339 S C 0.938 175.617 174.600 0.131 0.000 1.150 339 S CA -0.804 57.468 58.200 0.120 0.000 1.058 339 S CB 1.262 64.516 63.200 0.089 0.000 1.032 339 S HN 0.679 nan 8.310 nan 0.000 0.510 340 M N 2.767 122.451 119.600 0.140 0.000 2.623 340 M HA -0.011 4.481 4.480 0.021 0.000 0.258 340 M C 0.779 177.093 176.300 0.023 0.000 1.067 340 M CA 1.390 56.759 55.300 0.116 0.000 1.068 340 M CB -0.408 32.292 32.600 0.167 0.000 1.409 340 M HN 0.605 nan 8.290 nan 0.000 0.504 341 E N 0.265 120.490 120.200 0.043 0.000 2.478 341 E HA 0.024 4.386 4.350 0.021 0.000 0.194 341 E C -0.051 176.565 176.600 0.027 0.000 1.045 341 E CA -0.026 56.386 56.400 0.020 0.000 0.868 341 E CB -0.353 29.364 29.700 0.028 0.000 0.885 341 E HN 0.542 nan 8.360 nan 0.000 0.505 342 D N 2.304 122.737 120.400 0.055 0.000 2.570 342 D HA -0.107 4.546 4.640 0.021 0.000 0.243 342 D C 0.736 177.058 176.300 0.036 0.000 1.171 342 D CA 0.456 54.494 54.000 0.064 0.000 0.879 342 D CB 0.760 41.628 40.800 0.113 0.000 1.143 342 D HN 0.117 nan 8.370 nan 0.000 0.511 343 Q N 2.877 122.691 119.800 0.022 0.000 2.439 343 Q HA -0.153 4.200 4.340 0.021 0.000 0.211 343 Q C 1.601 177.601 176.000 0.001 0.000 0.978 343 Q CA 0.904 56.709 55.803 0.004 0.000 0.897 343 Q CB 0.288 29.026 28.738 -0.001 0.000 0.956 343 Q HN 0.453 nan 8.270 nan 0.000 0.483 344 R N -0.350 120.159 120.500 0.015 0.000 2.173 344 R HA 0.046 4.398 4.340 0.021 0.000 0.208 344 R C 0.402 176.717 176.300 0.024 0.000 1.035 344 R CA -0.086 56.018 56.100 0.006 0.000 1.004 344 R CB 0.010 30.308 30.300 -0.004 0.000 0.917 344 R HN 0.055 nan 8.270 nan 0.000 0.462 345 L N 2.890 124.146 121.223 0.055 0.000 2.410 345 L HA 0.053 4.406 4.340 0.021 0.000 0.273 345 L C -0.487 176.404 176.870 0.035 0.000 1.144 345 L CA 0.049 54.938 54.840 0.083 0.000 0.863 345 L CB 0.251 42.381 42.059 0.118 0.000 1.140 345 L HN 0.192 nan 8.230 nan 0.000 0.463 346 N N 5.592 124.323 118.700 0.053 0.000 2.823 346 N HA -0.201 4.552 4.740 0.021 0.000 0.287 346 N C -1.774 173.729 175.510 -0.010 0.000 1.007 346 N CA 0.872 53.940 53.050 0.030 0.000 0.840 346 N CB -0.515 37.995 38.487 0.038 0.000 0.944 346 N HN 0.582 nan 8.380 nan 0.000 0.590 347 P HA -0.148 nan 4.420 nan 0.000 0.218 347 P C 0.357 177.611 177.300 -0.077 0.000 1.148 347 P CA 1.335 64.404 63.100 -0.052 0.000 0.822 347 P CB 0.395 32.059 31.700 -0.061 0.000 0.784 348 N N -0.481 118.172 118.700 -0.079 0.000 2.275 348 N HA 0.272 5.024 4.740 0.021 0.000 0.236 348 N C 0.739 176.289 175.510 0.066 0.000 1.154 348 N CA 0.659 53.639 53.050 -0.117 0.000 0.866 348 N CB 0.962 39.195 38.487 -0.423 0.000 1.093 348 N HN 0.199 nan 8.380 nan 0.000 0.515 349 G N -0.860 107.969 108.800 0.048 0.000 2.629 349 G HA2 0.123 4.095 3.960 0.021 0.000 0.686 349 G HA3 0.123 4.095 3.960 0.021 0.000 0.686 349 G C -0.305 174.635 174.900 0.067 0.000 1.232 349 G CA -0.610 44.526 45.100 0.061 0.000 0.803 349 G HN 0.366 nan 8.290 nan 0.000 0.638 350 G N -1.036 107.780 108.800 0.027 0.000 2.932 350 G HA2 0.838 4.811 3.960 0.021 0.000 0.283 350 G HA3 0.838 4.811 3.960 0.021 0.000 0.283 350 G C 1.298 176.204 174.900 0.010 0.000 1.336 350 G CA 0.896 46.021 45.100 0.042 0.000 1.056 350 G HN 2.031 nan 8.290 nan 0.000 0.522 351 A N -0.612 122.203 122.820 -0.008 0.000 1.948 351 A HA -0.098 4.234 4.320 0.021 0.000 0.220 351 A C 2.316 179.874 177.584 -0.044 0.000 1.177 351 A CA 1.757 53.768 52.037 -0.043 0.000 0.636 351 A CB -0.670 18.238 19.000 -0.154 0.000 0.815 351 A HN 0.570 nan 8.150 nan 0.000 0.449 352 I N -0.743 119.807 120.570 -0.033 0.000 2.248 352 I HA -0.330 3.853 4.170 0.021 0.000 0.248 352 I C 2.765 178.804 176.117 -0.129 0.000 1.107 352 I CA 1.429 62.714 61.300 -0.026 0.000 1.373 352 I CB -0.336 37.700 38.000 0.061 0.000 1.055 352 I HN 0.404 nan 8.210 nan 0.000 0.418 353 A N 0.294 122.942 122.820 -0.286 0.000 1.942 353 A HA 0.152 4.484 4.320 0.021 0.000 0.209 353 A C 2.192 179.696 177.584 -0.134 0.000 1.214 353 A CA 0.302 52.026 52.037 -0.522 0.000 0.686 353 A CB -0.415 18.143 19.000 -0.737 0.000 0.871 353 A HN 0.279 nan 8.150 nan 0.000 0.460 354 L N -0.938 120.251 121.223 -0.056 0.000 2.095 354 L HA 0.285 4.637 4.340 0.021 0.000 0.204 354 L C 1.255 178.131 176.870 0.010 0.000 1.080 354 L CA 0.877 55.718 54.840 0.003 0.000 0.759 354 L CB -0.419 41.646 42.059 0.010 0.000 0.914 354 L HN 0.599 nan 8.230 nan 0.000 0.439 355 G N -1.485 107.325 108.800 0.017 0.000 2.375 355 G HA2 -0.051 3.921 3.960 0.021 0.000 0.663 355 G HA3 -0.051 3.921 3.960 0.021 0.000 0.663 355 G C -1.481 173.480 174.900 0.101 0.000 1.391 355 G CA -0.841 44.288 45.100 0.048 0.000 0.949 355 G HN 0.176 nan 8.290 nan 0.000 0.646 356 H N 1.744 120.795 119.070 -0.032 0.000 2.380 356 H HA 0.519 5.087 4.556 0.020 0.000 0.231 356 H C -2.178 173.132 175.328 -0.031 0.000 1.415 356 H CA -2.120 53.902 56.048 -0.044 0.000 1.433 356 H CB 1.322 31.032 29.762 -0.086 0.000 1.544 356 H HN 0.362 nan 8.280 nan 0.000 0.503 357 P HA 0.007 nan 4.420 nan 0.000 0.237 357 P C 1.092 178.286 177.300 -0.176 0.000 1.788 357 P CA 0.045 63.089 63.100 -0.092 0.000 1.061 357 P CB 0.030 31.715 31.700 -0.026 0.000 1.967 358 L N 1.570 122.549 121.223 -0.406 0.000 2.971 358 L HA -0.385 3.967 4.340 0.021 0.000 0.240 358 L C 2.588 179.358 176.870 -0.166 0.000 2.760 358 L CA 2.217 56.814 54.840 -0.405 0.000 0.977 358 L CB -2.185 39.704 42.059 -0.284 0.000 2.052 358 L HN 0.283 nan 8.230 nan 0.000 0.419 359 G N -1.470 107.265 108.800 -0.109 0.000 2.626 359 G HA2 -0.241 3.731 3.960 0.021 0.000 0.224 359 G HA3 -0.241 3.731 3.960 0.021 0.000 0.224 359 G C 1.323 176.207 174.900 -0.027 0.000 1.095 359 G CA 1.408 46.474 45.100 -0.056 0.000 0.738 359 G HN 0.767 nan 8.290 nan 0.000 0.600 360 A N -0.358 122.447 122.820 -0.024 0.000 2.169 360 A HA 0.426 4.759 4.320 0.021 0.000 0.210 360 A C 2.508 180.110 177.584 0.030 0.000 1.168 360 A CA 1.335 53.374 52.037 0.004 0.000 0.813 360 A CB -0.060 18.942 19.000 0.003 0.000 0.861 360 A HN 0.230 nan 8.150 nan 0.000 0.481 361 S N 0.379 116.110 115.700 0.051 0.000 2.374 361 S HA -0.145 4.338 4.470 0.021 0.000 0.227 361 S C 2.082 176.733 174.600 0.084 0.000 1.037 361 S CA 1.431 59.698 58.200 0.111 0.000 1.024 361 S CB -0.590 62.777 63.200 0.279 0.000 0.861 361 S HN 0.763 nan 8.310 nan 0.000 0.456 362 G N 1.444 110.285 108.800 0.068 0.000 2.514 362 G HA2 -0.185 3.788 3.960 0.021 0.000 0.217 362 G HA3 -0.185 3.788 3.960 0.021 0.000 0.217 362 G C 1.581 176.508 174.900 0.045 0.000 1.198 362 G CA 1.115 46.246 45.100 0.051 0.000 0.780 362 G HN 0.617 nan 8.290 nan 0.000 0.565 363 A N 0.015 122.858 122.820 0.038 0.000 1.969 363 A HA 0.026 4.359 4.320 0.021 0.000 0.218 363 A C 2.394 180.010 177.584 0.052 0.000 1.169 363 A CA 1.814 53.875 52.037 0.041 0.000 0.635 363 A CB -0.396 18.626 19.000 0.036 0.000 0.810 363 A HN 0.268 nan 8.150 nan 0.000 0.445 364 R N 0.918 121.449 120.500 0.053 0.000 2.070 364 R HA -0.150 4.202 4.340 0.021 0.000 0.233 364 R C 2.074 178.415 176.300 0.068 0.000 1.137 364 R CA 2.150 58.283 56.100 0.056 0.000 0.945 364 R CB -0.846 29.483 30.300 0.048 0.000 0.845 364 R HN 0.743 nan 8.270 nan 0.000 0.430 365 I N -0.797 119.813 120.570 0.068 0.000 2.361 365 I HA -0.195 3.987 4.170 0.021 0.000 0.251 365 I C 2.251 178.412 176.117 0.073 0.000 1.133 365 I CA 1.073 62.417 61.300 0.073 0.000 1.413 365 I CB -0.532 37.508 38.000 0.066 0.000 1.073 365 I HN 0.045 nan 8.210 nan 0.000 0.424 366 L N 1.742 123.003 121.223 0.064 0.000 2.083 366 L HA -0.110 4.243 4.340 0.021 0.000 0.209 366 L C 2.415 179.327 176.870 0.070 0.000 1.083 366 L CA 2.228 57.102 54.840 0.056 0.000 0.752 366 L CB -1.096 40.989 42.059 0.043 0.000 0.899 366 L HN 0.257 nan 8.230 nan 0.000 0.433 367 T N -1.184 113.427 114.554 0.094 0.000 2.708 367 T HA -0.164 4.198 4.350 0.021 0.000 0.266 367 T C 1.700 176.524 174.700 0.207 0.000 1.037 367 T CA 1.995 64.188 62.100 0.154 0.000 1.146 367 T CB -0.548 68.410 68.868 0.150 0.000 0.865 367 T HN 0.413 nan 8.240 nan 0.000 0.435 368 T N 2.296 116.944 114.554 0.156 0.000 2.833 368 T HA -0.003 4.359 4.350 0.021 0.000 0.269 368 T C 1.869 176.629 174.700 0.100 0.000 1.054 368 T CA 0.676 62.869 62.100 0.156 0.000 1.135 368 T CB -0.376 68.601 68.868 0.182 0.000 0.869 368 T HN 0.123 nan 8.240 nan 0.000 0.466 369 L N 1.370 122.638 121.223 0.075 0.000 1.988 369 L HA 0.012 4.364 4.340 0.021 0.000 0.207 369 L C 2.452 179.328 176.870 0.010 0.000 1.071 369 L CA 1.556 56.416 54.840 0.034 0.000 0.744 369 L CB -0.950 41.127 42.059 0.031 0.000 0.893 369 L HN 0.042 nan 8.230 nan 0.000 0.433 370 V N 0.218 120.132 119.914 0.000 0.000 2.252 370 V HA -0.375 3.758 4.120 0.021 0.000 0.249 370 V C 2.654 178.679 176.094 -0.115 0.000 1.056 370 V CA 2.227 64.482 62.300 -0.074 0.000 1.022 370 V CB -1.070 30.688 31.823 -0.108 0.000 0.641 370 V HN 0.588 nan 8.190 nan 0.000 0.445 371 H N -0.563 118.488 119.070 -0.031 0.000 2.353 371 H HA -0.176 4.393 4.556 0.021 0.000 0.300 371 H C 2.451 177.736 175.328 -0.072 0.000 1.090 371 H CA 2.095 58.115 56.048 -0.047 0.000 1.327 371 H CB 0.043 29.781 29.762 -0.040 0.000 1.383 371 H HN 0.485 nan 8.280 nan 0.000 0.508 372 E N 0.774 120.997 120.200 0.038 0.000 2.106 372 E HA -0.098 4.265 4.350 0.021 0.000 0.192 372 E C 2.396 178.968 176.600 -0.047 0.000 0.984 372 E CA 0.700 57.080 56.400 -0.033 0.000 0.806 372 E CB -0.152 29.515 29.700 -0.056 0.000 0.750 372 E HN 0.332 nan 8.360 nan 0.000 0.458 373 M N -0.153 119.417 119.600 -0.051 0.000 2.108 373 M HA -0.172 4.321 4.480 0.021 0.000 0.261 373 M C 2.521 178.770 176.300 -0.085 0.000 1.066 373 M CA 1.799 57.055 55.300 -0.072 0.000 1.107 373 M CB -0.236 32.313 32.600 -0.085 0.000 1.356 373 M HN 0.084 nan 8.290 nan 0.000 0.406 374 R N 1.046 121.492 120.500 -0.089 0.000 2.075 374 R HA -0.161 4.192 4.340 0.021 0.000 0.232 374 R C 2.285 178.545 176.300 -0.067 0.000 1.126 374 R CA 1.780 57.825 56.100 -0.092 0.000 0.963 374 R CB -0.157 30.079 30.300 -0.106 0.000 0.858 374 R HN 0.450 nan 8.270 nan 0.000 0.435 375 R N 0.806 121.276 120.500 -0.051 0.000 2.090 375 R HA -0.109 4.244 4.340 0.021 0.000 0.228 375 R C 1.711 177.979 176.300 -0.053 0.000 1.110 375 R CA 1.581 57.653 56.100 -0.047 0.000 0.973 375 R CB -0.449 29.824 30.300 -0.045 0.000 0.869 375 R HN 0.267 nan 8.270 nan 0.000 0.440 376 R N 1.139 121.605 120.500 -0.057 0.000 2.426 376 R HA 0.242 4.595 4.340 0.021 0.000 0.263 376 R C -0.286 175.980 176.300 -0.057 0.000 0.961 376 R CA -0.334 55.734 56.100 -0.054 0.000 1.086 376 R CB 0.002 30.271 30.300 -0.052 0.000 1.186 376 R HN 0.050 nan 8.270 nan 0.000 0.537 377 K N 0.603 120.963 120.400 -0.066 0.000 3.078 377 K HA -0.154 4.179 4.320 0.021 0.000 0.261 377 K C -0.427 176.123 176.600 -0.084 0.000 0.947 377 K CA 0.621 56.861 56.287 -0.078 0.000 0.702 377 K CB -1.515 30.944 32.500 -0.068 0.000 1.318 377 K HN 0.119 nan 8.250 nan 0.000 0.473 378 V N 1.059 120.922 119.914 -0.085 0.000 2.881 378 V HA -0.049 4.084 4.120 0.021 0.000 0.303 378 V C 1.818 177.830 176.094 -0.136 0.000 1.070 378 V CA 0.215 62.466 62.300 -0.081 0.000 1.074 378 V CB 1.603 33.387 31.823 -0.064 0.000 1.012 378 V HN 0.440 nan 8.190 nan 0.000 0.482 379 Q N 2.207 121.916 119.800 -0.151 0.000 2.226 379 Q HA 0.157 4.510 4.340 0.021 0.000 0.199 379 Q C -0.376 175.248 176.000 -0.627 0.000 0.945 379 Q CA 0.876 56.445 55.803 -0.391 0.000 0.861 379 Q CB 0.352 28.855 28.738 -0.392 0.000 0.953 379 Q HN 0.661 nan 8.270 nan 0.000 0.490 380 F N -0.333 119.564 119.950 -0.087 0.000 2.518 380 F HA 0.628 5.170 4.527 0.025 0.000 0.323 380 F C 0.276 176.006 175.800 -0.117 0.000 1.129 380 F CA -0.821 57.121 58.000 -0.097 0.000 0.920 380 F CB 2.072 41.006 39.000 -0.110 0.000 1.160 380 F HN -0.035 nan 8.300 nan 0.000 0.440 381 G N 2.378 111.211 108.800 0.055 0.000 2.481 381 G HA2 0.701 4.673 3.960 0.021 0.000 0.315 381 G HA3 0.701 4.673 3.960 0.021 0.000 0.315 381 G C -2.271 172.624 174.900 -0.008 0.000 1.231 381 G CA -0.845 44.251 45.100 -0.007 0.000 0.968 381 G HN 0.641 nan 8.290 nan 0.000 0.482 382 L N 1.113 122.312 121.223 -0.040 0.000 2.385 382 L HA 0.857 5.210 4.340 0.021 0.000 0.273 382 L C -0.155 176.736 176.870 0.035 0.000 0.990 382 L CA -0.621 54.206 54.840 -0.020 0.000 0.821 382 L CB 2.026 44.024 42.059 -0.102 0.000 1.279 382 L HN 0.732 nan 8.230 nan 0.000 0.412 383 A N 3.171 126.028 122.820 0.061 0.000 2.319 383 A HA 0.764 5.097 4.320 0.021 0.000 0.310 383 A C -0.590 177.057 177.584 0.105 0.000 1.152 383 A CA -0.330 51.756 52.037 0.081 0.000 0.783 383 A CB 1.452 20.488 19.000 0.061 0.000 1.184 383 A HN 0.661 nan 8.150 nan 0.000 0.474 384 T N 2.322 116.960 114.554 0.139 0.000 2.923 384 T HA 0.739 5.102 4.350 0.021 0.000 0.311 384 T C -0.906 173.862 174.700 0.113 0.000 1.183 384 T CA -0.393 61.795 62.100 0.148 0.000 1.020 384 T CB 0.788 69.799 68.868 0.239 0.000 1.165 384 T HN 0.650 nan 8.240 nan 0.000 0.482 385 M N 2.252 121.898 119.600 0.075 0.000 2.593 385 M HA 0.535 5.028 4.480 0.021 0.000 0.290 385 M C -0.207 176.102 176.300 0.015 0.000 1.244 385 M CA -1.003 54.317 55.300 0.033 0.000 0.857 385 M CB 2.134 34.752 32.600 0.030 0.000 1.738 385 M HN 0.848 nan 8.290 nan 0.000 0.461 386 C N 0.503 119.793 119.300 -0.015 0.000 2.466 386 C HA 0.847 5.319 4.460 0.021 0.000 0.379 386 C C -0.269 174.722 174.990 0.001 0.000 1.251 386 C CA -0.725 58.282 59.018 -0.018 0.000 2.263 386 C CB -0.261 27.456 27.740 -0.037 0.000 2.511 386 C HN 0.807 nan 8.230 nan 0.000 0.573 387 I N 2.315 122.883 120.570 -0.003 0.000 2.498 387 I HA 0.478 4.661 4.170 0.021 0.000 0.290 387 I C 1.105 177.208 176.117 -0.023 0.000 1.032 387 I CA -0.240 61.055 61.300 -0.007 0.000 1.073 387 I CB 1.686 39.677 38.000 -0.016 0.000 1.251 387 I HN 1.079 nan 8.210 nan 0.000 0.426 388 G N 3.932 112.710 108.800 -0.036 0.000 2.368 388 G HA2 0.257 4.229 3.960 0.021 0.000 0.233 388 G HA3 0.257 4.229 3.960 0.021 0.000 0.233 388 G C 0.737 175.580 174.900 -0.094 0.000 1.267 388 G CA -0.070 44.986 45.100 -0.073 0.000 0.873 388 G HN 0.773 nan 8.290 nan 0.000 0.539 389 V N 0.722 120.589 119.914 -0.079 0.000 3.444 389 V HA -0.197 3.936 4.120 0.021 0.000 0.197 389 V C 1.505 177.566 176.094 -0.054 0.000 0.437 389 V CA 1.724 63.995 62.300 -0.048 0.000 1.061 389 V CB -1.898 29.859 31.823 -0.109 0.000 1.198 389 V HN 2.912 nan 8.190 nan 0.000 1.198 390 G N -0.628 108.147 108.800 -0.042 0.000 2.742 390 G HA2 -0.086 3.886 3.960 0.021 0.000 0.257 390 G HA3 -0.086 3.886 3.960 0.021 0.000 0.257 390 G C -0.547 174.329 174.900 -0.040 0.000 1.143 390 G CA 0.394 45.468 45.100 -0.044 0.000 1.064 390 G HN 0.882 nan 8.290 nan 0.000 0.529 391 Q N -1.559 118.223 119.800 -0.030 0.000 2.626 391 Q HA 0.777 5.129 4.340 0.021 0.000 0.300 391 Q C -0.071 175.923 176.000 -0.009 0.000 0.988 391 Q CA -0.530 55.261 55.803 -0.020 0.000 0.761 391 Q CB 2.440 31.163 28.738 -0.025 0.000 1.494 391 Q HN 1.183 nan 8.270 nan 0.000 0.439 392 G N 0.429 109.231 108.800 0.003 0.000 2.742 392 G HA2 0.665 4.638 3.960 0.021 0.000 0.296 392 G HA3 0.665 4.638 3.960 0.021 0.000 0.296 392 G C -2.026 172.893 174.900 0.030 0.000 1.436 392 G CA -0.345 44.766 45.100 0.018 0.000 0.928 392 G HN 0.511 nan 8.290 nan 0.000 0.520 393 I N 0.333 120.928 120.570 0.042 0.000 2.802 393 I HA 0.837 5.020 4.170 0.021 0.000 0.298 393 I C -0.785 175.375 176.117 0.072 0.000 1.176 393 I CA -1.095 60.233 61.300 0.046 0.000 1.025 393 I CB 2.221 40.236 38.000 0.025 0.000 1.243 393 I HN 0.961 nan 8.210 nan 0.000 0.424 394 A N 5.819 128.685 122.820 0.077 0.000 2.572 394 A HA 0.820 5.152 4.320 0.021 0.000 0.295 394 A C -1.989 175.641 177.584 0.078 0.000 1.072 394 A CA -0.481 51.613 52.037 0.096 0.000 0.691 394 A CB 2.014 21.094 19.000 0.133 0.000 1.291 394 A HN 0.430 nan 8.150 nan 0.000 0.404 395 V N 1.384 121.343 119.914 0.074 0.000 2.686 395 V HA 0.492 4.625 4.120 0.021 0.000 0.306 395 V C -0.591 175.546 176.094 0.072 0.000 1.065 395 V CA -0.600 61.743 62.300 0.071 0.000 0.894 395 V CB 1.782 33.636 31.823 0.051 0.000 1.004 395 V HN 0.757 nan 8.190 nan 0.000 0.424 396 V N 5.340 125.307 119.914 0.088 0.000 2.427 396 V HA 0.606 4.739 4.120 0.021 0.000 0.286 396 V C -0.193 175.966 176.094 0.109 0.000 1.034 396 V CA -0.408 61.945 62.300 0.087 0.000 0.893 396 V CB 1.801 33.677 31.823 0.089 0.000 0.982 396 V HN 0.620 nan 8.190 nan 0.000 0.452 397 V N 3.917 123.884 119.914 0.088 0.000 2.735 397 V HA 0.492 4.625 4.120 0.021 0.000 0.310 397 V C -0.306 175.796 176.094 0.014 0.000 1.061 397 V CA -0.723 61.613 62.300 0.060 0.000 0.913 397 V CB 2.096 33.932 31.823 0.022 0.000 1.005 397 V HN 0.938 nan 8.190 nan 0.000 0.428 398 E N 2.258 122.424 120.200 -0.056 0.000 2.129 398 E HA 0.563 4.926 4.350 0.021 0.000 0.268 398 E C 0.227 176.664 176.600 -0.270 0.000 0.900 398 E CA -0.482 55.757 56.400 -0.268 0.000 0.755 398 E CB 1.636 31.180 29.700 -0.261 0.000 1.117 398 E HN 0.902 nan 8.360 nan 0.000 0.410 399 G N 4.221 112.832 108.800 -0.314 0.000 2.614 399 G HA2 0.310 4.283 3.960 0.021 0.000 0.239 399 G HA3 0.310 4.283 3.960 0.021 0.000 0.239 399 G C -0.153 174.583 174.900 -0.275 0.000 1.240 399 G CA 0.068 45.014 45.100 -0.255 0.000 0.842 399 G HN 0.546 nan 8.290 nan 0.000 0.584 400 M N 0.000 119.444 119.600 -0.260 0.000 2.572 400 M HA 0.000 4.493 4.480 0.021 0.000 0.227 400 M CA 0.000 55.132 55.300 -0.279 0.000 0.988 400 M CB 0.000 32.355 32.600 -0.409 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411