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 1rjw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKAAVVEQFK EPLKIKEVEK PTISYGEVLV RIKACGVCHT DLHAAHGDWP DATA SEQUENCE VKPKLPLIPG HEGVGIVEEV GPGVTHLKVG DRVGIPWLYS ACGHCDYCLS DATA SEQUENCE GQETLCEHQK NAGYSVDGGY AEYCRAAADY VVKIPDNLSF EEAAPIFCAG DATA SEQUENCE VTTYKALKVT GAKPGEWVAI YGIGGLGHVA VQYAKAMGLN VVAVDIGDEK DATA SEQUENCE LELAKELGAD LVVNPLKEDA AKFMKEKVGG VHAAVVTAVS KPAFQSAYNS DATA SEQUENCE IRRGGACVLV GLPPEEMPIP IFDTVLNGIK IIGSIVGTRK DLQEALQFAA DATA SEQUENCE EGKVKTIIEV QPLEKINEVF DRMLKGQING RVVLTLEDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.728 32.600 0.213 0.000 1.302 2 K N 1.653 122.082 120.400 0.048 0.000 2.185 2 K HA 0.870 5.189 4.320 -0.001 0.000 0.271 2 K C -1.264 175.350 176.600 0.023 0.000 1.013 2 K CA 0.230 56.529 56.287 0.020 0.000 0.943 2 K CB 1.363 33.860 32.500 -0.004 0.000 0.998 2 K HN 0.967 nan 8.250 nan 0.000 0.468 3 A N 1.751 124.583 122.820 0.021 0.000 2.594 3 A HA 0.560 4.880 4.320 -0.001 0.000 0.296 3 A C -1.737 175.871 177.584 0.040 0.000 1.056 3 A CA -0.605 51.455 52.037 0.038 0.000 0.693 3 A CB 1.205 20.238 19.000 0.055 0.000 1.278 3 A HN 0.746 nan 8.150 nan 0.000 0.408 4 A N 0.696 123.560 122.820 0.073 0.000 2.260 4 A HA 0.672 4.992 4.320 -0.001 0.000 0.308 4 A C -0.134 177.519 177.584 0.116 0.000 1.254 4 A CA -0.096 51.992 52.037 0.085 0.000 0.874 4 A CB 0.423 19.483 19.000 0.100 0.000 1.153 4 A HN 2.268 nan 8.150 nan 0.000 0.527 5 V N 3.773 123.730 119.914 0.072 0.000 2.735 5 V HA 0.656 4.776 4.120 -0.001 0.000 0.310 5 V C -0.783 175.336 176.094 0.040 0.000 1.061 5 V CA -0.545 61.786 62.300 0.050 0.000 0.913 5 V CB 2.076 33.911 31.823 0.020 0.000 1.005 5 V HN 0.639 nan 8.190 nan 0.000 0.428 6 V N 6.497 126.424 119.914 0.022 0.000 2.368 6 V HA 0.414 4.534 4.120 -0.001 0.000 0.266 6 V C 0.804 176.848 176.094 -0.085 0.000 1.045 6 V CA 0.054 62.353 62.300 -0.002 0.000 0.899 6 V CB 0.785 32.616 31.823 0.012 0.000 1.006 6 V HN 1.076 nan 8.190 nan 0.000 0.470 7 E N 2.933 123.081 120.200 -0.087 0.000 2.251 7 E HA 0.146 4.496 4.350 -0.001 0.000 0.194 7 E C 0.159 176.637 176.600 -0.203 0.000 0.964 7 E CA 0.302 56.629 56.400 -0.122 0.000 0.868 7 E CB 0.612 30.270 29.700 -0.070 0.000 0.828 7 E HN 0.691 nan 8.360 nan 0.000 0.481 8 Q N 0.141 119.824 119.800 -0.196 0.000 2.345 8 Q HA 0.294 4.634 4.340 -0.001 0.000 0.275 8 Q C -1.252 174.639 176.000 -0.181 0.000 1.063 8 Q CA -0.744 54.912 55.803 -0.246 0.000 0.819 8 Q CB 1.873 30.545 28.738 -0.110 0.000 1.356 8 Q HN -0.033 nan 8.270 nan 0.000 0.418 9 F N 1.970 121.916 119.950 -0.006 0.000 2.563 9 F HA 0.046 4.573 4.527 -0.001 0.000 0.363 9 F C 1.176 176.964 175.800 -0.020 0.000 1.123 9 F CA 0.379 58.378 58.000 -0.002 0.000 1.307 9 F CB 0.247 39.240 39.000 -0.011 0.000 1.115 9 F HN 0.608 nan 8.300 nan 0.000 0.592 10 K N -0.687 119.832 120.400 0.200 0.000 3.274 10 K HA -0.205 4.114 4.320 -0.001 0.000 0.300 10 K C -0.458 176.149 176.600 0.011 0.000 1.230 10 K CA 0.791 57.050 56.287 -0.047 0.000 0.884 10 K CB -0.797 31.588 32.500 -0.192 0.000 1.242 10 K HN 0.596 nan 8.250 nan 0.000 0.467 11 E N 0.978 121.223 120.200 0.074 0.000 2.191 11 E HA 0.282 4.632 4.350 -0.001 0.000 0.274 11 E C -2.223 174.435 176.600 0.097 0.000 0.948 11 E CA -2.020 54.413 56.400 0.055 0.000 0.802 11 E CB 1.313 31.027 29.700 0.023 0.000 1.137 11 E HN 0.015 nan 8.360 nan 0.000 0.397 12 P HA 0.041 nan 4.420 nan 0.000 0.267 12 P C -0.284 177.075 177.300 0.097 0.000 1.200 12 P CA -0.330 62.837 63.100 0.112 0.000 0.772 12 P CB 0.547 32.291 31.700 0.075 0.000 0.855 13 L N 2.775 124.072 121.223 0.124 0.000 2.461 13 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 13 L C 1.292 178.191 176.870 0.047 0.000 1.197 13 L CA 0.772 55.670 54.840 0.097 0.000 0.836 13 L CB -0.304 41.833 42.059 0.129 0.000 1.105 13 L HN 0.278 nan 8.230 nan 0.000 0.477 14 K N 2.831 123.251 120.400 0.033 0.000 2.265 14 K HA 0.439 4.759 4.320 -0.001 0.000 0.267 14 K C -1.025 175.581 176.600 0.011 0.000 0.994 14 K CA -0.791 55.504 56.287 0.015 0.000 0.860 14 K CB 1.338 33.843 32.500 0.007 0.000 1.099 14 K HN 0.258 nan 8.250 nan 0.000 0.448 15 I N 5.189 125.758 120.570 -0.002 0.000 2.294 15 I HA 0.079 4.248 4.170 -0.001 0.000 0.295 15 I C 0.162 176.276 176.117 -0.005 0.000 1.098 15 I CA 0.286 61.581 61.300 -0.008 0.000 1.277 15 I CB -0.027 37.957 38.000 -0.027 0.000 1.434 15 I HN 0.520 nan 8.210 nan 0.000 0.498 16 K N 4.155 124.556 120.400 0.002 0.000 2.430 16 K HA 0.626 4.946 4.320 -0.001 0.000 0.268 16 K C -0.955 175.649 176.600 0.007 0.000 1.043 16 K CA -1.059 55.229 56.287 0.002 0.000 0.899 16 K CB 1.506 34.006 32.500 0.001 0.000 1.472 16 K HN -0.001 nan 8.250 nan 0.000 0.451 17 E N 1.146 121.350 120.200 0.006 0.000 2.331 17 E HA 0.300 4.650 4.350 -0.001 0.000 0.272 17 E C -0.267 176.340 176.600 0.012 0.000 1.036 17 E CA -0.451 55.956 56.400 0.011 0.000 0.864 17 E CB 1.713 31.418 29.700 0.008 0.000 1.035 17 E HN 0.509 nan 8.360 nan 0.000 0.408 18 V N -0.983 118.943 119.914 0.018 0.000 3.181 18 V HA 0.424 4.544 4.120 -0.001 0.000 0.308 18 V C -0.104 175.999 176.094 0.016 0.000 1.214 18 V CA -1.226 61.083 62.300 0.015 0.000 1.053 18 V CB 1.636 33.470 31.823 0.019 0.000 1.069 18 V HN 0.524 nan 8.190 nan 0.000 0.441 19 E N 1.124 121.328 120.200 0.007 0.000 2.413 19 E HA 0.121 4.471 4.350 -0.001 0.000 0.263 19 E C -0.397 176.203 176.600 -0.000 0.000 1.015 19 E CA -0.069 56.329 56.400 -0.002 0.000 0.916 19 E CB 0.786 30.482 29.700 -0.008 0.000 0.947 19 E HN 0.594 nan 8.360 nan 0.000 0.440 20 K N 4.752 125.136 120.400 -0.026 0.000 2.349 20 K HA 0.135 4.455 4.320 -0.001 0.000 0.288 20 K C -2.050 174.513 176.600 -0.062 0.000 1.058 20 K CA -1.671 54.580 56.287 -0.060 0.000 0.953 20 K CB 0.474 32.874 32.500 -0.165 0.000 0.997 20 K HN 0.257 nan 8.250 nan 0.000 0.477 21 P HA -0.053 nan 4.420 nan 0.000 0.266 21 P C -0.531 176.747 177.300 -0.037 0.000 1.195 21 P CA -0.097 62.997 63.100 -0.009 0.000 0.768 21 P CB 1.049 32.772 31.700 0.038 0.000 0.838 22 T N 2.023 116.564 114.554 -0.023 0.000 2.925 22 T HA 0.659 5.009 4.350 -0.001 0.000 0.285 22 T C 0.116 174.813 174.700 -0.006 0.000 1.021 22 T CA -0.885 61.197 62.100 -0.031 0.000 1.042 22 T CB 0.238 69.086 68.868 -0.033 0.000 1.037 22 T HN 0.409 nan 8.240 nan 0.000 0.481 23 I N 0.806 121.369 120.570 -0.012 0.000 2.957 23 I HA 0.886 5.056 4.170 -0.001 0.000 0.310 23 I C -0.130 175.973 176.117 -0.022 0.000 1.063 23 I CA -0.887 60.417 61.300 0.006 0.000 1.033 23 I CB 2.330 40.342 38.000 0.019 0.000 1.230 23 I HN 0.754 nan 8.210 nan 0.000 0.447 24 S N 1.728 117.423 115.700 -0.009 0.000 3.359 24 S HA 0.507 4.977 4.470 -0.001 0.000 0.323 24 S C -0.786 173.810 174.600 -0.007 0.000 1.143 24 S CA -0.712 57.443 58.200 -0.075 0.000 0.989 24 S CB 0.100 63.258 63.200 -0.069 0.000 1.375 24 S HN 0.566 nan 8.310 nan 0.000 0.728 25 Y N 2.089 122.415 120.300 0.043 0.000 2.881 25 Y HA 0.334 4.884 4.550 -0.000 0.000 0.335 25 Y C 1.914 177.850 175.900 0.060 0.000 1.263 25 Y CA 1.528 59.656 58.100 0.047 0.000 1.572 25 Y CB -0.766 37.721 38.460 0.045 0.000 1.237 25 Y HN 1.266 nan 8.280 nan 0.000 0.568 26 G N 2.201 111.148 108.800 0.244 0.000 2.168 26 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 26 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 26 G C -0.035 174.948 174.900 0.139 0.000 0.997 26 G CA 0.358 45.562 45.100 0.173 0.000 0.708 26 G HN 0.601 nan 8.290 nan 0.000 0.520 27 E N -1.437 118.833 120.200 0.116 0.000 2.339 27 E HA 0.743 5.092 4.350 -0.001 0.000 0.262 27 E C -0.051 176.589 176.600 0.065 0.000 0.934 27 E CA -0.691 55.764 56.400 0.091 0.000 0.802 27 E CB 2.695 32.456 29.700 0.101 0.000 1.275 27 E HN 0.724 nan 8.360 nan 0.000 0.427 28 V N -1.578 118.371 119.914 0.059 0.000 3.078 28 V HA 0.557 4.677 4.120 -0.001 0.000 0.311 28 V C -0.911 175.223 176.094 0.066 0.000 1.138 28 V CA -1.089 61.239 62.300 0.046 0.000 1.007 28 V CB 1.756 33.596 31.823 0.027 0.000 1.045 28 V HN 0.583 nan 8.190 nan 0.000 0.432 29 L N 2.784 124.046 121.223 0.066 0.000 2.282 29 L HA 0.710 5.050 4.340 -0.001 0.000 0.288 29 L C -1.011 175.938 176.870 0.131 0.000 1.033 29 L CA -0.601 54.298 54.840 0.099 0.000 0.807 29 L CB 1.692 43.788 42.059 0.063 0.000 1.209 29 L HN 0.698 nan 8.230 nan 0.000 0.423 30 V N 5.655 125.661 119.914 0.153 0.000 2.417 30 V HA 0.408 4.527 4.120 -0.001 0.000 0.291 30 V C 0.197 176.333 176.094 0.070 0.000 1.024 30 V CA -0.726 61.633 62.300 0.098 0.000 0.861 30 V CB 1.753 33.606 31.823 0.050 0.000 0.985 30 V HN 0.691 nan 8.190 nan 0.000 0.436 31 R N 4.739 125.215 120.500 -0.039 0.000 2.216 31 R HA 0.373 4.713 4.340 -0.001 0.000 0.332 31 R C -0.622 175.478 176.300 -0.334 0.000 1.056 31 R CA -0.570 55.316 56.100 -0.356 0.000 0.901 31 R CB 0.421 30.557 30.300 -0.274 0.000 1.039 31 R HN 0.524 nan 8.270 nan 0.000 0.456 32 I N 5.351 125.706 120.570 -0.359 0.000 2.496 32 I HA 0.019 4.188 4.170 -0.001 0.000 0.285 32 I C 1.074 176.974 176.117 -0.361 0.000 1.080 32 I CA 0.238 61.357 61.300 -0.302 0.000 1.404 32 I CB 1.272 39.155 38.000 -0.195 0.000 1.403 32 I HN 0.573 nan 8.210 nan 0.000 0.539 33 K N 4.353 124.474 120.400 -0.464 0.000 2.313 33 K HA 0.435 4.754 4.320 -0.001 0.000 0.197 33 K C 0.318 176.743 176.600 -0.291 0.000 1.061 33 K CA 0.403 56.400 56.287 -0.483 0.000 0.980 33 K CB 0.725 32.636 32.500 -0.981 0.000 0.888 33 K HN 0.682 nan 8.250 nan 0.000 0.502 34 A N 0.096 122.771 122.820 -0.241 0.000 2.612 34 A HA 0.577 4.897 4.320 -0.001 0.000 0.293 34 A C -1.613 175.919 177.584 -0.087 0.000 1.075 34 A CA -0.674 51.291 52.037 -0.119 0.000 0.680 34 A CB 1.478 20.460 19.000 -0.030 0.000 1.279 34 A HN 0.159 nan 8.150 nan 0.000 0.411 35 C N 0.999 120.262 119.300 -0.062 0.000 2.716 35 C HA 0.711 5.170 4.460 -0.001 0.000 0.366 35 C C 0.704 175.697 174.990 0.005 0.000 1.073 35 C CA 0.297 59.310 59.018 -0.008 0.000 1.260 35 C CB 0.311 28.085 27.740 0.058 0.000 1.755 35 C HN 1.740 nan 8.230 nan 0.000 0.475 36 G N 3.651 112.478 108.800 0.046 0.000 2.544 36 G HA2 0.478 4.438 3.960 -0.001 0.000 0.242 36 G HA3 0.478 4.438 3.960 -0.001 0.000 0.242 36 G C -0.528 174.418 174.900 0.076 0.000 1.247 36 G CA -0.101 45.030 45.100 0.051 0.000 0.840 36 G HN 0.920 nan 8.290 nan 0.000 0.578 37 V N 1.130 121.078 119.914 0.056 0.000 2.370 37 V HA 0.341 4.461 4.120 -0.001 0.000 0.279 37 V C 0.193 176.329 176.094 0.069 0.000 1.029 37 V CA -0.831 61.540 62.300 0.117 0.000 0.870 37 V CB 0.882 32.737 31.823 0.052 0.000 0.984 37 V HN 0.874 nan 8.190 nan 0.000 0.451 38 C N 4.882 124.228 119.300 0.075 0.000 2.435 38 C HA 0.454 4.913 4.460 -0.001 0.000 0.333 38 C C 1.925 176.940 174.990 0.041 0.000 1.202 38 C CA -0.493 58.557 59.018 0.054 0.000 1.830 38 C CB 0.936 28.701 27.740 0.040 0.000 2.326 38 C HN 0.998 nan 8.230 nan 0.000 0.507 39 H N 1.758 120.863 119.070 0.059 0.000 2.460 39 H HA -0.108 4.447 4.556 -0.001 0.000 0.297 39 H C 1.924 177.163 175.328 -0.150 0.000 1.103 39 H CA 2.241 58.249 56.048 -0.067 0.000 1.292 39 H CB -0.156 29.618 29.762 0.019 0.000 1.376 39 H HN 0.756 nan 8.280 nan 0.000 0.531 40 T N 0.715 115.382 114.554 0.188 0.000 2.833 40 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 40 T C 1.502 176.230 174.700 0.048 0.000 1.054 40 T CA 1.156 63.366 62.100 0.183 0.000 1.135 40 T CB -0.102 68.919 68.868 0.255 0.000 0.869 40 T HN 0.412 nan 8.240 nan 0.000 0.466 41 D N 0.905 121.357 120.400 0.087 0.000 2.144 41 D HA -0.042 4.598 4.640 -0.001 0.000 0.199 41 D C 2.045 178.162 176.300 -0.306 0.000 0.984 41 D CA 0.617 54.637 54.000 0.034 0.000 0.834 41 D CB -0.255 40.666 40.800 0.202 0.000 0.955 41 D HN 0.227 nan 8.370 nan 0.000 0.465 42 L N 1.050 121.888 121.223 -0.642 0.000 2.027 42 L HA -0.157 4.183 4.340 -0.001 0.000 0.206 42 L C 2.188 178.487 176.870 -0.951 0.000 1.074 42 L CA 1.753 55.885 54.840 -1.180 0.000 0.745 42 L CB -0.607 40.796 42.059 -1.094 0.000 0.898 42 L HN 0.078 nan 8.230 nan 0.000 0.433 43 H N -0.654 118.041 119.070 -0.625 0.000 2.456 43 H HA 0.032 4.588 4.556 -0.001 0.000 0.296 43 H C 2.101 177.042 175.328 -0.645 0.000 1.079 43 H CA 1.112 56.707 56.048 -0.756 0.000 1.322 43 H CB -0.383 28.599 29.762 -1.300 0.000 1.388 43 H HN 0.508 nan 8.280 nan 0.000 0.538 44 A N 1.038 123.647 122.820 -0.350 0.000 1.897 44 A HA 0.043 4.363 4.320 -0.001 0.000 0.215 44 A C 2.678 180.187 177.584 -0.125 0.000 1.181 44 A CA 1.320 53.217 52.037 -0.233 0.000 0.620 44 A CB -0.683 18.255 19.000 -0.104 0.000 0.821 44 A HN 0.394 nan 8.150 nan 0.000 0.443 45 A N -0.940 121.794 122.820 -0.142 0.000 1.972 45 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 45 A C 1.786 179.524 177.584 0.257 0.000 1.169 45 A CA 1.545 53.607 52.037 0.042 0.000 0.635 45 A CB -0.872 18.070 19.000 -0.096 0.000 0.810 45 A HN 0.773 nan 8.150 nan 0.000 0.446 46 H N -1.515 117.492 119.070 -0.106 0.000 2.551 46 H HA 0.280 4.836 4.556 -0.001 0.000 0.271 46 H C 1.470 176.621 175.328 -0.295 0.000 0.984 46 H CA -0.193 55.795 56.048 -0.100 0.000 1.164 46 H CB 0.212 29.893 29.762 -0.136 0.000 1.437 46 H HN 0.601 nan 8.280 nan 0.000 0.550 47 G N 2.937 111.459 108.800 -0.463 0.000 2.422 47 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.301 47 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.301 47 G C 0.262 174.865 174.900 -0.495 0.000 0.981 47 G CA 0.962 45.458 45.100 -1.008 0.000 0.994 47 G HN 0.653 nan 8.290 nan 0.000 0.514 48 D N -1.796 118.438 120.400 -0.277 0.000 2.336 48 D HA 0.176 4.816 4.640 -0.001 0.000 0.228 48 D C 0.502 176.832 176.300 0.050 0.000 1.120 48 D CA -0.476 53.453 54.000 -0.117 0.000 0.839 48 D CB 0.220 40.988 40.800 -0.053 0.000 0.932 48 D HN 0.366 nan 8.370 nan 0.000 0.509 49 W N 1.001 122.267 121.300 -0.057 0.000 2.576 49 W HA 0.348 5.008 4.660 -0.000 0.000 0.360 49 W C -1.310 175.194 176.519 -0.024 0.000 1.109 49 W CA -2.640 54.687 57.345 -0.030 0.000 1.237 49 W CB 0.466 29.947 29.460 0.036 0.000 1.369 49 W HN -0.238 nan 8.180 nan 0.000 0.609 50 P HA -0.142 nan 4.420 nan 0.000 0.214 50 P C 0.387 177.755 177.300 0.113 0.000 1.163 50 P CA 1.552 64.705 63.100 0.089 0.000 0.889 50 P CB 0.281 31.989 31.700 0.015 0.000 0.790 51 V N 2.222 122.230 119.914 0.157 0.000 2.339 51 V HA 0.127 4.247 4.120 -0.001 0.000 0.261 51 V C 0.774 177.076 176.094 0.347 0.000 1.058 51 V CA -0.381 62.034 62.300 0.192 0.000 0.897 51 V CB 0.046 31.956 31.823 0.145 0.000 1.052 51 V HN 0.049 nan 8.190 nan 0.000 0.480 52 K N 6.679 127.211 120.400 0.220 0.000 2.185 52 K HA 0.408 4.727 4.320 -0.001 0.000 0.271 52 K C -2.160 174.540 176.600 0.167 0.000 1.013 52 K CA -1.342 55.025 56.287 0.133 0.000 0.943 52 K CB 0.846 33.341 32.500 -0.008 0.000 0.998 52 K HN 0.431 nan 8.250 nan 0.000 0.468 53 P HA 0.034 nan 4.420 nan 0.000 0.277 53 P C -1.104 176.227 177.300 0.051 0.000 1.271 53 P CA -0.473 62.490 63.100 -0.228 0.000 0.795 53 P CB 0.569 31.809 31.700 -0.767 0.000 1.101 54 K N 0.348 120.747 120.400 -0.002 0.000 2.138 54 K HA 0.543 4.863 4.320 -0.001 0.000 0.251 54 K C -0.683 175.893 176.600 -0.041 0.000 1.015 54 K CA -0.620 55.670 56.287 0.005 0.000 0.917 54 K CB 0.399 32.889 32.500 -0.016 0.000 1.021 54 K HN 0.364 nan 8.250 nan 0.000 0.485 55 L N 1.506 122.683 121.223 -0.077 0.000 2.455 55 L HA 0.405 4.745 4.340 -0.001 0.000 0.264 55 L C -2.252 174.556 176.870 -0.104 0.000 0.968 55 L CA -2.369 52.381 54.840 -0.150 0.000 0.827 55 L CB 2.053 43.936 42.059 -0.293 0.000 1.317 55 L HN 0.741 nan 8.230 nan 0.000 0.407 56 P HA 0.273 nan 4.420 nan 0.000 0.271 56 P C -1.446 175.806 177.300 -0.081 0.000 1.244 56 P CA -0.443 62.599 63.100 -0.096 0.000 0.793 56 P CB 0.620 32.283 31.700 -0.062 0.000 0.984 57 L N 1.510 122.691 121.223 -0.070 0.000 2.505 57 L HA 0.435 4.775 4.340 -0.001 0.000 0.266 57 L C -1.384 175.469 176.870 -0.028 0.000 0.954 57 L CA -0.458 54.350 54.840 -0.054 0.000 0.852 57 L CB 1.436 43.455 42.059 -0.067 0.000 1.282 57 L HN 0.374 nan 8.230 nan 0.000 0.403 58 I N 7.073 127.630 120.570 -0.022 0.000 2.291 58 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 58 I C -1.970 174.105 176.117 -0.070 0.000 1.050 58 I CA -1.606 59.692 61.300 -0.002 0.000 1.245 58 I CB 1.428 39.447 38.000 0.032 0.000 1.405 58 I HN 0.401 nan 8.210 nan 0.000 0.478 59 P HA 0.285 nan 4.420 nan 0.000 0.286 59 P C -0.220 176.716 177.300 -0.608 0.000 1.293 59 P CA -0.042 62.813 63.100 -0.409 0.000 0.770 59 P CB 0.601 31.956 31.700 -0.576 0.000 1.206 60 G N 0.026 108.550 108.800 -0.460 0.000 3.434 60 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.686 60 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.686 60 G C -0.306 174.706 174.900 0.187 0.000 1.099 60 G CA -0.442 44.571 45.100 -0.144 0.000 0.931 60 G HN 0.908 nan 8.290 nan 0.000 0.520 61 H N 0.408 119.615 119.070 0.227 0.000 2.665 61 H HA 0.425 4.981 4.556 -0.000 0.000 0.248 61 H C 0.138 175.636 175.328 0.284 0.000 1.175 61 H CA 0.074 56.300 56.048 0.297 0.000 0.952 61 H CB 0.747 30.792 29.762 0.472 0.000 1.883 61 H HN 0.550 nan 8.280 nan 0.000 0.623 62 E N 1.160 121.412 120.200 0.087 0.000 3.105 62 E HA 0.218 4.568 4.350 -0.001 0.000 0.198 62 E C 0.201 176.793 176.600 -0.013 0.000 0.976 62 E CA -0.489 55.962 56.400 0.085 0.000 1.219 62 E CB 1.102 30.843 29.700 0.068 0.000 1.081 62 E HN 0.502 nan 8.360 nan 0.000 0.464 63 G N 1.306 110.091 108.800 -0.025 0.000 2.355 63 G HA2 0.400 4.360 3.960 -0.001 0.000 0.276 63 G HA3 0.400 4.360 3.960 -0.001 0.000 0.276 63 G C 0.098 174.859 174.900 -0.232 0.000 1.198 63 G CA -0.258 44.798 45.100 -0.073 0.000 0.876 63 G HN 0.066 nan 8.290 nan 0.000 0.478 64 V N 1.070 120.858 119.914 -0.210 0.000 2.735 64 V HA 1.054 5.174 4.120 -0.001 0.000 0.310 64 V C 0.339 176.291 176.094 -0.237 0.000 1.061 64 V CA 0.029 62.213 62.300 -0.193 0.000 0.913 64 V CB 1.354 33.163 31.823 -0.024 0.000 1.005 64 V HN 1.322 nan 8.190 nan 0.000 0.428 65 G N 2.710 111.406 108.800 -0.173 0.000 2.588 65 G HA2 0.616 4.575 3.960 -0.001 0.000 0.281 65 G HA3 0.616 4.575 3.960 -0.001 0.000 0.281 65 G C -1.723 173.131 174.900 -0.076 0.000 1.223 65 G CA -0.762 44.104 45.100 -0.390 0.000 0.871 65 G HN 0.812 nan 8.290 nan 0.000 0.492 66 I N 0.774 121.287 120.570 -0.095 0.000 2.433 66 I HA 0.375 4.545 4.170 -0.001 0.000 0.292 66 I C -0.085 176.052 176.117 0.035 0.000 1.001 66 I CA -1.020 60.302 61.300 0.036 0.000 1.119 66 I CB 2.263 40.283 38.000 0.034 0.000 1.289 66 I HN 0.119 nan 8.210 nan 0.000 0.438 67 V N 6.119 126.065 119.914 0.054 0.000 2.421 67 V HA -0.015 4.105 4.120 -0.001 0.000 0.271 67 V C 1.191 177.319 176.094 0.056 0.000 1.031 67 V CA 0.442 62.771 62.300 0.049 0.000 1.032 67 V CB 0.611 32.451 31.823 0.028 0.000 1.009 67 V HN 0.846 nan 8.190 nan 0.000 0.477 68 E N 3.588 123.836 120.200 0.080 0.000 2.250 68 E HA 0.031 4.381 4.350 -0.001 0.000 0.192 68 E C 0.482 177.113 176.600 0.050 0.000 0.986 68 E CA 0.494 56.945 56.400 0.086 0.000 0.849 68 E CB 0.525 30.322 29.700 0.162 0.000 0.797 68 E HN 0.941 nan 8.360 nan 0.000 0.482 69 E N -0.758 119.466 120.200 0.041 0.000 2.380 69 E HA 0.311 4.661 4.350 -0.001 0.000 0.281 69 E C -0.988 175.622 176.600 0.016 0.000 0.999 69 E CA -0.886 55.526 56.400 0.019 0.000 0.800 69 E CB 1.634 31.337 29.700 0.004 0.000 1.228 69 E HN -0.035 nan 8.360 nan 0.000 0.436 70 V N -0.552 119.367 119.914 0.008 0.000 2.581 70 V HA 0.898 5.017 4.120 -0.001 0.000 0.303 70 V C 0.431 176.533 176.094 0.012 0.000 1.041 70 V CA 0.149 62.454 62.300 0.008 0.000 0.907 70 V CB 1.267 33.088 31.823 -0.003 0.000 0.994 70 V HN 0.849 nan 8.190 nan 0.000 0.442 71 G N 3.266 112.081 108.800 0.025 0.000 2.547 71 G HA2 0.625 4.584 3.960 -0.001 0.000 0.291 71 G HA3 0.625 4.584 3.960 -0.001 0.000 0.291 71 G C -2.831 172.100 174.900 0.050 0.000 1.211 71 G CA -1.665 43.447 45.100 0.021 0.000 0.950 71 G HN 0.725 nan 8.290 nan 0.000 0.504 72 P HA 0.238 nan 4.420 nan 0.000 0.268 72 P C 0.865 178.320 177.300 0.258 0.000 1.205 72 P CA 1.394 64.577 63.100 0.138 0.000 0.771 72 P CB 1.063 32.812 31.700 0.081 0.000 0.858 73 G N 0.982 109.898 108.800 0.192 0.000 2.179 73 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.260 73 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.260 73 G C -0.012 174.963 174.900 0.125 0.000 0.977 73 G CA -0.108 45.083 45.100 0.150 0.000 0.641 73 G HN 0.522 nan 8.290 nan 0.000 0.533 74 V N 1.899 121.884 119.914 0.120 0.000 2.364 74 V HA 0.585 4.704 4.120 -0.001 0.000 0.272 74 V C 1.332 177.480 176.094 0.090 0.000 1.036 74 V CA 0.795 63.167 62.300 0.120 0.000 0.880 74 V CB 1.194 33.064 31.823 0.078 0.000 0.991 74 V HN 0.680 nan 8.190 nan 0.000 0.460 75 T N -0.844 113.790 114.554 0.132 0.000 2.955 75 T HA -0.013 4.337 4.350 -0.001 0.000 0.251 75 T C 1.384 176.141 174.700 0.095 0.000 1.002 75 T CA 0.522 62.677 62.100 0.091 0.000 0.970 75 T CB -0.157 68.760 68.868 0.082 0.000 1.091 75 T HN 0.765 nan 8.240 nan 0.000 0.495 76 H N 1.222 120.296 119.070 0.007 0.000 2.551 76 H HA 0.408 4.964 4.556 -0.000 0.000 0.266 76 H C 0.327 175.660 175.328 0.009 0.000 0.977 76 H CA -0.188 55.862 56.048 0.002 0.000 1.163 76 H CB -0.160 29.595 29.762 -0.012 0.000 1.381 76 H HN 0.346 nan 8.280 nan 0.000 0.581 77 L N 1.114 122.090 121.223 -0.411 0.000 2.381 77 L HA 0.486 4.826 4.340 -0.001 0.000 0.268 77 L C -0.338 176.455 176.870 -0.128 0.000 0.997 77 L CA -0.851 53.805 54.840 -0.306 0.000 0.818 77 L CB 2.609 44.422 42.059 -0.410 0.000 1.310 77 L HN -0.045 nan 8.230 nan 0.000 0.416 78 K N 0.880 121.239 120.400 -0.069 0.000 2.400 78 K HA 0.542 4.861 4.320 -0.001 0.000 0.246 78 K C -1.134 175.459 176.600 -0.011 0.000 0.995 78 K CA -0.981 55.289 56.287 -0.028 0.000 0.840 78 K CB 2.792 35.285 32.500 -0.012 0.000 1.293 78 K HN 0.161 nan 8.250 nan 0.000 0.445 79 V N 1.657 121.572 119.914 0.002 0.000 2.617 79 V HA 0.084 4.203 4.120 -0.001 0.000 0.304 79 V C 1.317 177.425 176.094 0.023 0.000 1.040 79 V CA 1.921 64.230 62.300 0.015 0.000 1.149 79 V CB 0.275 32.108 31.823 0.017 0.000 0.914 79 V HN 1.159 nan 8.190 nan 0.000 0.487 80 G N 3.672 112.493 108.800 0.035 0.000 2.213 80 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.226 80 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.226 80 G C -0.033 174.901 174.900 0.057 0.000 0.992 80 G CA -0.027 45.101 45.100 0.047 0.000 0.632 80 G HN 0.663 nan 8.290 nan 0.000 0.511 81 D N 1.107 121.534 120.400 0.044 0.000 2.443 81 D HA 0.391 5.031 4.640 -0.001 0.000 0.239 81 D C 0.986 177.342 176.300 0.093 0.000 1.136 81 D CA 0.249 54.279 54.000 0.049 0.000 0.879 81 D CB 0.424 41.236 40.800 0.021 0.000 1.195 81 D HN 0.414 nan 8.370 nan 0.000 0.443 82 R N 1.064 121.631 120.500 0.111 0.000 2.207 82 R HA 0.481 4.820 4.340 -0.001 0.000 0.334 82 R C -0.164 176.246 176.300 0.182 0.000 1.013 82 R CA -0.717 55.499 56.100 0.192 0.000 0.858 82 R CB 1.045 31.410 30.300 0.108 0.000 1.094 82 R HN 0.269 nan 8.270 nan 0.000 0.457 83 V N -1.040 118.995 119.914 0.201 0.000 3.181 83 V HA 0.945 5.065 4.120 -0.001 0.000 0.308 83 V C -0.318 175.826 176.094 0.083 0.000 1.214 83 V CA -0.876 61.533 62.300 0.180 0.000 1.053 83 V CB 2.143 34.045 31.823 0.132 0.000 1.069 83 V HN 0.744 nan 8.190 nan 0.000 0.441 84 G N 0.423 109.244 108.800 0.035 0.000 2.533 84 G HA2 0.757 4.717 3.960 -0.001 0.000 0.304 84 G HA3 0.757 4.717 3.960 -0.001 0.000 0.304 84 G C -1.291 173.558 174.900 -0.085 0.000 1.263 84 G CA -0.912 43.844 45.100 -0.573 0.000 0.964 84 G HN 0.925 nan 8.290 nan 0.000 0.479 85 I N 2.904 123.414 120.570 -0.100 0.000 2.428 85 I HA 0.280 4.450 4.170 -0.001 0.000 0.279 85 I C -2.050 174.237 176.117 0.283 0.000 1.040 85 I CA -1.913 59.476 61.300 0.148 0.000 1.171 85 I CB 2.151 40.239 38.000 0.146 0.000 1.312 85 I HN 0.266 nan 8.210 nan 0.000 0.470 86 P HA -0.054 nan 4.420 nan 0.000 0.279 86 P C 0.816 178.407 177.300 0.486 0.000 1.282 86 P CA -0.302 63.116 63.100 0.530 0.000 0.788 86 P CB 1.118 33.136 31.700 0.530 0.000 1.139 87 W N 0.822 122.301 121.300 0.299 0.000 2.321 87 W HA -0.103 4.557 4.660 -0.001 0.000 0.306 87 W C 0.333 176.922 176.519 0.117 0.000 1.217 87 W CA 0.707 58.120 57.345 0.112 0.000 1.257 87 W CB -0.264 29.165 29.460 -0.051 0.000 1.145 87 W HN 0.072 nan 8.180 nan 0.000 0.509 88 L N 2.952 124.278 121.223 0.170 0.000 2.395 88 L HA -0.081 4.259 4.340 -0.001 0.000 0.268 88 L C 0.898 177.800 176.870 0.053 0.000 1.223 88 L CA 0.220 55.066 54.840 0.010 0.000 1.093 88 L CB -0.853 41.273 42.059 0.113 0.000 1.349 88 L HN 0.121 nan 8.230 nan 0.000 0.427 89 Y N 3.556 123.778 120.300 -0.130 0.000 2.165 89 Y HA -0.163 4.387 4.550 -0.001 0.000 0.286 89 Y C 1.103 176.919 175.900 -0.141 0.000 1.155 89 Y CA 1.171 59.235 58.100 -0.060 0.000 1.164 89 Y CB 0.440 38.842 38.460 -0.097 0.000 0.978 89 Y HN 0.691 nan 8.280 nan 0.000 0.513 90 S N -1.235 114.304 115.700 -0.269 0.000 2.578 90 S HA 0.779 5.249 4.470 -0.001 0.000 0.272 90 S C -1.109 173.070 174.600 -0.701 0.000 1.145 90 S CA -0.627 57.077 58.200 -0.827 0.000 0.835 90 S CB 1.069 64.064 63.200 -0.342 0.000 1.104 90 S HN 0.645 nan 8.310 nan 0.000 0.458 91 A N 0.205 122.437 122.820 -0.980 0.000 2.485 91 A HA 0.765 5.085 4.320 -0.001 0.000 0.292 91 A C 1.171 178.680 177.584 -0.125 0.000 1.147 91 A CA -0.429 51.410 52.037 -0.330 0.000 0.750 91 A CB 0.475 19.384 19.000 -0.152 0.000 1.331 91 A HN 2.123 nan 8.150 nan 0.000 0.419 92 C N -1.544 117.757 119.300 0.001 0.000 2.446 92 C HA 0.443 4.903 4.460 -0.001 0.000 0.279 92 C C 1.893 176.893 174.990 0.016 0.000 1.366 92 C CA 0.773 59.802 59.018 0.018 0.000 1.763 92 C CB -1.040 26.651 27.740 -0.081 0.000 1.929 92 C HN 2.593 nan 8.230 nan 0.000 0.509 93 G N 0.022 108.818 108.800 -0.007 0.000 2.153 93 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.252 93 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.252 93 G C 0.412 175.007 174.900 -0.509 0.000 0.994 93 G CA 0.882 45.878 45.100 -0.173 0.000 0.698 93 G HN 0.761 nan 8.290 nan 0.000 0.521 94 H N -1.652 117.423 119.070 0.008 0.000 3.794 94 H HA 0.149 4.705 4.556 -0.000 0.000 0.258 94 H C 2.028 177.337 175.328 -0.032 0.000 1.120 94 H CA 0.520 56.556 56.048 -0.020 0.000 1.166 94 H CB -0.136 29.599 29.762 -0.044 0.000 1.517 94 H HN 0.771 nan 8.280 nan 0.000 0.615 95 C N 1.096 120.431 119.300 0.059 0.000 2.633 95 C HA 0.197 4.657 4.460 -0.001 0.000 0.345 95 C C 1.919 176.895 174.990 -0.023 0.000 1.384 95 C CA -0.526 58.502 59.018 0.018 0.000 2.418 95 C CB 1.212 28.993 27.740 0.070 0.000 2.425 95 C HN 0.248 nan 8.230 nan 0.000 0.705 96 D N -0.294 120.025 120.400 -0.135 0.000 2.144 96 D HA -0.069 4.571 4.640 -0.001 0.000 0.199 96 D C 1.833 178.062 176.300 -0.118 0.000 0.984 96 D CA 1.763 55.660 54.000 -0.171 0.000 0.834 96 D CB -0.344 40.292 40.800 -0.274 0.000 0.955 96 D HN 0.783 nan 8.370 nan 0.000 0.465 97 Y N 0.586 120.907 120.300 0.035 0.000 2.145 97 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 97 Y C 2.784 178.701 175.900 0.030 0.000 1.145 97 Y CA 0.273 58.392 58.100 0.032 0.000 1.148 97 Y CB -1.084 37.400 38.460 0.040 0.000 0.981 97 Y HN 0.061 nan 8.280 nan 0.000 0.507 98 C N -0.196 119.215 119.300 0.186 0.000 2.425 98 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 98 C C 2.697 177.717 174.990 0.051 0.000 1.280 98 C CA 0.754 59.837 59.018 0.107 0.000 1.744 98 C CB -1.377 26.404 27.740 0.068 0.000 1.989 98 C HN 0.491 nan 8.230 nan 0.000 0.491 99 L N 1.159 122.400 121.223 0.030 0.000 2.478 99 L HA -0.003 4.337 4.340 -0.001 0.000 0.223 99 L C 1.741 178.621 176.870 0.017 0.000 1.140 99 L CA 1.087 55.932 54.840 0.009 0.000 0.842 99 L CB -0.372 41.689 42.059 0.004 0.000 0.953 99 L HN 0.418 nan 8.230 nan 0.000 0.452 100 S N -1.019 114.703 115.700 0.037 0.000 2.562 100 S HA 0.337 4.807 4.470 -0.001 0.000 0.246 100 S C 1.076 175.707 174.600 0.052 0.000 1.056 100 S CA 0.031 58.254 58.200 0.038 0.000 1.042 100 S CB 0.452 63.675 63.200 0.038 0.000 0.822 100 S HN 0.380 nan 8.310 nan 0.000 0.465 101 G N 1.730 110.560 108.800 0.049 0.000 2.366 101 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.299 101 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.299 101 G C 0.008 174.947 174.900 0.066 0.000 1.020 101 G CA 0.330 45.460 45.100 0.050 0.000 1.026 101 G HN 0.671 nan 8.290 nan 0.000 0.512 102 Q N -0.895 118.962 119.800 0.096 0.000 2.248 102 Q HA 0.125 4.465 4.340 -0.001 0.000 0.324 102 Q C 1.634 177.696 176.000 0.103 0.000 0.867 102 Q CA 0.215 56.077 55.803 0.097 0.000 1.101 102 Q CB 0.330 29.154 28.738 0.143 0.000 1.328 102 Q HN 0.811 nan 8.270 nan 0.000 0.408 103 E N 0.282 120.547 120.200 0.108 0.000 2.219 103 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 103 E C 1.329 177.972 176.600 0.072 0.000 0.998 103 E CA 2.030 58.503 56.400 0.121 0.000 0.818 103 E CB -0.341 29.464 29.700 0.175 0.000 0.741 103 E HN 0.326 nan 8.360 nan 0.000 0.477 104 T N -0.492 114.095 114.554 0.055 0.000 3.051 104 T HA -0.014 4.336 4.350 -0.001 0.000 0.269 104 T C 1.821 176.497 174.700 -0.040 0.000 1.127 104 T CA 0.682 62.804 62.100 0.036 0.000 1.107 104 T CB -0.216 68.685 68.868 0.055 0.000 0.898 104 T HN 0.193 nan 8.240 nan 0.000 0.517 105 L N 0.334 121.483 121.223 -0.123 0.000 2.640 105 L HA 0.357 4.697 4.340 -0.001 0.000 0.230 105 L C 1.408 178.057 176.870 -0.369 0.000 1.123 105 L CA -0.698 53.935 54.840 -0.345 0.000 0.900 105 L CB -0.116 41.563 42.059 -0.634 0.000 1.146 105 L HN 0.331 nan 8.230 nan 0.000 0.484 106 C N 1.692 120.947 119.300 -0.075 0.000 2.517 106 C HA -0.055 4.405 4.460 -0.001 0.000 0.403 106 C C 1.845 176.874 174.990 0.065 0.000 1.467 106 C CA -0.002 59.087 59.018 0.119 0.000 1.542 106 C CB -0.163 27.657 27.740 0.133 0.000 2.482 106 C HN 0.525 nan 8.230 nan 0.000 0.610 107 E N 2.037 122.322 120.200 0.141 0.000 2.409 107 E HA -0.121 4.229 4.350 -0.001 0.000 0.198 107 E C 0.506 176.989 176.600 -0.195 0.000 1.024 107 E CA 1.103 57.474 56.400 -0.049 0.000 0.861 107 E CB 0.064 29.719 29.700 -0.076 0.000 0.788 107 E HN 0.863 nan 8.360 nan 0.000 0.521 108 H N 0.001 119.082 119.070 0.018 0.000 2.505 108 H HA 0.081 4.636 4.556 -0.001 0.000 0.289 108 H C 0.113 175.418 175.328 -0.039 0.000 1.052 108 H CA -0.231 55.817 56.048 0.001 0.000 1.156 108 H CB -0.107 29.669 29.762 0.023 0.000 1.507 108 H HN 0.177 nan 8.280 nan 0.000 0.548 109 Q N 0.902 120.709 119.800 0.012 0.000 2.421 109 Q HA 0.186 4.526 4.340 -0.001 0.000 0.255 109 Q C -0.469 175.467 176.000 -0.105 0.000 1.013 109 Q CA -0.279 55.479 55.803 -0.075 0.000 0.895 109 Q CB 1.190 29.857 28.738 -0.119 0.000 1.271 109 Q HN -0.066 nan 8.270 nan 0.000 0.460 110 K N 2.380 122.712 120.400 -0.112 0.000 2.207 110 K HA 0.400 4.720 4.320 -0.001 0.000 0.255 110 K C -1.208 175.255 176.600 -0.228 0.000 0.941 110 K CA -0.794 55.418 56.287 -0.124 0.000 0.825 110 K CB 1.693 34.180 32.500 -0.021 0.000 1.119 110 K HN 0.706 nan 8.250 nan 0.000 0.430 111 N N 0.265 118.731 118.700 -0.392 0.000 2.372 111 N HA 0.342 5.082 4.740 -0.001 0.000 0.285 111 N C -0.936 174.343 175.510 -0.385 0.000 1.008 111 N CA -0.494 52.140 53.050 -0.693 0.000 0.880 111 N CB 1.715 39.253 38.487 -1.582 0.000 1.239 111 N HN 0.565 nan 8.380 nan 0.000 0.484 112 A N 1.523 124.259 122.820 -0.141 0.000 2.546 112 A HA 0.438 4.758 4.320 -0.001 0.000 0.243 112 A C 1.467 179.152 177.584 0.168 0.000 1.063 112 A CA 0.660 52.746 52.037 0.082 0.000 0.757 112 A CB -0.705 18.482 19.000 0.312 0.000 0.991 112 A HN 1.026 nan 8.150 nan 0.000 0.503 113 G N 0.591 109.457 108.800 0.110 0.000 2.153 113 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.252 113 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.252 113 G C 0.256 175.275 174.900 0.198 0.000 0.994 113 G CA 1.327 46.510 45.100 0.137 0.000 0.698 113 G HN 1.399 nan 8.290 nan 0.000 0.521 114 Y N -0.401 119.902 120.300 0.005 0.000 3.147 114 Y HA 0.227 4.776 4.550 -0.001 0.000 0.219 114 Y C 2.351 178.233 175.900 -0.030 0.000 1.021 114 Y CA 1.481 59.604 58.100 0.039 0.000 1.440 114 Y CB -0.061 38.445 38.460 0.076 0.000 1.472 114 Y HN 0.477 nan 8.280 nan 0.000 0.408 115 S N -0.215 115.543 115.700 0.096 0.000 2.511 115 S HA 0.372 4.841 4.470 -0.001 0.000 0.214 115 S C -0.122 174.412 174.600 -0.111 0.000 0.997 115 S CA 0.383 58.586 58.200 0.006 0.000 0.908 115 S CB -0.030 63.163 63.200 -0.012 0.000 0.803 115 S HN 0.222 nan 8.310 nan 0.000 0.504 116 V N -1.656 118.146 119.914 -0.187 0.000 3.114 116 V HA 0.566 4.686 4.120 -0.001 0.000 0.308 116 V C -1.533 174.449 176.094 -0.187 0.000 1.168 116 V CA -1.300 60.834 62.300 -0.277 0.000 1.015 116 V CB 1.350 32.785 31.823 -0.647 0.000 1.050 116 V HN -0.031 nan 8.190 nan 0.000 0.433 117 D N 1.616 121.937 120.400 -0.132 0.000 2.423 117 D HA 0.476 5.115 4.640 -0.001 0.000 0.238 117 D C 0.505 176.798 176.300 -0.012 0.000 1.142 117 D CA 1.202 55.172 54.000 -0.050 0.000 0.884 117 D CB 1.690 42.482 40.800 -0.013 0.000 1.199 117 D HN 1.022 nan 8.370 nan 0.000 0.438 118 G N -0.163 108.654 108.800 0.029 0.000 3.039 118 G HA2 0.442 4.401 3.960 -0.001 0.000 0.159 118 G HA3 0.442 4.401 3.960 -0.001 0.000 0.159 118 G C 0.810 175.778 174.900 0.114 0.000 1.284 118 G CA -0.125 45.027 45.100 0.087 0.000 0.996 118 G HN 0.437 nan 8.290 nan 0.000 0.592 119 G N -1.384 107.503 108.800 0.145 0.000 2.985 119 G HA2 0.101 4.061 3.960 -0.001 0.000 0.209 119 G HA3 0.101 4.061 3.960 -0.001 0.000 0.209 119 G C 0.171 175.218 174.900 0.244 0.000 1.165 119 G CA -0.053 45.142 45.100 0.157 0.000 0.776 119 G HN 0.294 nan 8.290 nan 0.000 0.541 120 Y N 1.587 121.893 120.300 0.009 0.000 3.057 120 Y HA 0.531 5.080 4.550 -0.000 0.000 0.389 120 Y C 0.917 176.803 175.900 -0.024 0.000 1.049 120 Y CA -0.677 57.413 58.100 -0.017 0.000 1.876 120 Y CB -0.979 37.479 38.460 -0.003 0.000 1.918 120 Y HN 0.282 nan 8.280 nan 0.000 0.446 121 A N -0.993 121.884 122.820 0.095 0.000 2.586 121 A HA 0.459 4.778 4.320 -0.001 0.000 0.290 121 A C 0.722 178.283 177.584 -0.038 0.000 1.086 121 A CA -0.754 51.305 52.037 0.037 0.000 0.665 121 A CB 0.771 19.816 19.000 0.075 0.000 1.279 121 A HN 0.255 nan 8.150 nan 0.000 0.423 122 E N -0.923 119.240 120.200 -0.062 0.000 2.274 122 E HA -0.015 4.335 4.350 -0.001 0.000 0.194 122 E C -0.811 175.506 176.600 -0.471 0.000 0.996 122 E CA 1.297 57.555 56.400 -0.237 0.000 0.840 122 E CB -0.007 29.589 29.700 -0.173 0.000 0.772 122 E HN 0.496 nan 8.360 nan 0.000 0.491 123 Y N -1.262 119.034 120.300 -0.007 0.000 2.562 123 Y HA 0.387 4.937 4.550 -0.001 0.000 0.345 123 Y C -0.783 175.130 175.900 0.022 0.000 1.045 123 Y CA -1.202 56.898 58.100 -0.000 0.000 1.028 123 Y CB 2.085 40.545 38.460 0.001 0.000 1.297 123 Y HN -0.142 nan 8.280 nan 0.000 0.463 124 C N 3.644 123.067 119.300 0.205 0.000 2.642 124 C HA 0.573 5.033 4.460 -0.001 0.000 0.344 124 C C -0.822 174.272 174.990 0.174 0.000 1.110 124 C CA -0.862 58.254 59.018 0.162 0.000 1.298 124 C CB 0.632 28.452 27.740 0.133 0.000 1.827 124 C HN 0.975 nan 8.230 nan 0.000 0.467 125 R N 4.052 124.656 120.500 0.173 0.000 2.340 125 R HA 0.672 5.012 4.340 -0.001 0.000 0.300 125 R C -0.293 176.178 176.300 0.284 0.000 1.069 125 R CA 0.355 56.564 56.100 0.181 0.000 0.984 125 R CB 0.772 31.163 30.300 0.152 0.000 1.003 125 R HN 0.945 nan 8.270 nan 0.000 0.459 126 A N 3.109 126.047 122.820 0.197 0.000 2.469 126 A HA 0.696 5.015 4.320 -0.001 0.000 0.299 126 A C -1.137 176.401 177.584 -0.075 0.000 1.098 126 A CA -0.683 51.398 52.037 0.074 0.000 0.737 126 A CB 1.751 20.776 19.000 0.042 0.000 1.312 126 A HN 0.868 nan 8.150 nan 0.000 0.414 127 A N 0.759 123.335 122.820 -0.406 0.000 2.396 127 A HA 0.540 4.860 4.320 -0.001 0.000 0.279 127 A C 1.360 178.952 177.584 0.013 0.000 1.165 127 A CA 0.321 52.269 52.037 -0.149 0.000 0.824 127 A CB -0.325 18.547 19.000 -0.212 0.000 1.100 127 A HN 2.141 nan 8.150 nan 0.000 0.516 128 A N 2.527 125.398 122.820 0.085 0.000 1.903 128 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 128 A C 1.546 179.273 177.584 0.238 0.000 1.191 128 A CA 2.133 54.255 52.037 0.142 0.000 0.638 128 A CB -0.444 18.658 19.000 0.171 0.000 0.823 128 A HN 0.758 nan 8.150 nan 0.000 0.451 129 D N -1.996 118.476 120.400 0.119 0.000 2.310 129 D HA -0.088 4.552 4.640 -0.001 0.000 0.212 129 D C 0.730 176.743 176.300 -0.478 0.000 0.965 129 D CA 1.090 54.957 54.000 -0.221 0.000 0.879 129 D CB -0.167 40.397 40.800 -0.392 0.000 0.921 129 D HN 0.707 nan 8.370 nan 0.000 0.510 130 Y N 0.002 120.308 120.300 0.010 0.000 2.467 130 Y HA 0.117 4.667 4.550 -0.001 0.000 0.250 130 Y C 0.919 176.853 175.900 0.055 0.000 1.155 130 Y CA -0.529 57.575 58.100 0.007 0.000 1.249 130 Y CB 0.315 38.743 38.460 -0.054 0.000 1.146 130 Y HN -0.237 nan 8.280 nan 0.000 0.524 131 V N -1.335 118.674 119.914 0.159 0.000 2.953 131 V HA 0.572 4.692 4.120 -0.001 0.000 0.304 131 V C -0.011 176.211 176.094 0.213 0.000 1.073 131 V CA -1.060 61.351 62.300 0.184 0.000 1.064 131 V CB 1.564 33.464 31.823 0.128 0.000 1.047 131 V HN -0.155 nan 8.190 nan 0.000 0.478 132 V N 2.740 122.837 119.914 0.306 0.000 2.588 132 V HA 0.428 4.548 4.120 -0.001 0.000 0.304 132 V C 0.197 176.470 176.094 0.298 0.000 1.042 132 V CA -0.944 61.518 62.300 0.270 0.000 0.877 132 V CB 1.580 33.538 31.823 0.225 0.000 0.996 132 V HN 0.974 nan 8.190 nan 0.000 0.425 133 K N 4.017 124.528 120.400 0.185 0.000 2.382 133 K HA 0.429 4.748 4.320 -0.001 0.000 0.275 133 K C -0.628 176.077 176.600 0.175 0.000 1.009 133 K CA 0.046 56.428 56.287 0.159 0.000 0.970 133 K CB 0.758 33.314 32.500 0.092 0.000 0.934 133 K HN 0.497 nan 8.250 nan 0.000 0.479 134 I N 4.514 125.187 120.570 0.171 0.000 2.353 134 I HA 0.190 4.359 4.170 -0.001 0.000 0.293 134 I C -2.018 174.122 176.117 0.038 0.000 0.992 134 I CA -2.563 58.823 61.300 0.144 0.000 1.268 134 I CB 1.282 39.369 38.000 0.146 0.000 1.387 134 I HN 0.307 nan 8.210 nan 0.000 0.478 135 P HA -0.032 nan 4.420 nan 0.000 0.265 135 P C 0.129 177.402 177.300 -0.046 0.000 1.187 135 P CA 0.042 63.131 63.100 -0.019 0.000 0.766 135 P CB 0.522 32.207 31.700 -0.025 0.000 0.820 136 D N 1.630 122.003 120.400 -0.046 0.000 2.149 136 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 136 D C 1.016 177.272 176.300 -0.073 0.000 0.990 136 D CA 1.368 55.332 54.000 -0.060 0.000 0.839 136 D CB -0.364 40.411 40.800 -0.042 0.000 0.948 136 D HN 0.519 nan 8.370 nan 0.000 0.460 137 N N 0.525 119.189 118.700 -0.060 0.000 2.327 137 N HA 0.018 4.758 4.740 -0.001 0.000 0.231 137 N C -0.366 175.108 175.510 -0.061 0.000 1.130 137 N CA -0.189 52.827 53.050 -0.057 0.000 0.845 137 N CB 0.228 38.690 38.487 -0.042 0.000 1.073 137 N HN 0.069 nan 8.380 nan 0.000 0.496 138 L N 1.564 122.738 121.223 -0.082 0.000 2.356 138 L HA 0.389 4.729 4.340 -0.001 0.000 0.277 138 L C 0.040 176.826 176.870 -0.140 0.000 0.996 138 L CA -0.552 54.245 54.840 -0.072 0.000 0.822 138 L CB 1.815 43.853 42.059 -0.035 0.000 1.256 138 L HN 0.228 nan 8.230 nan 0.000 0.413 139 S N 2.822 118.460 115.700 -0.103 0.000 2.603 139 S HA 0.240 4.709 4.470 -0.001 0.000 0.268 139 S C 1.223 175.761 174.600 -0.104 0.000 1.317 139 S CA -0.279 57.838 58.200 -0.138 0.000 1.012 139 S CB 0.344 63.525 63.200 -0.031 0.000 0.926 139 S HN 0.431 nan 8.310 nan 0.000 0.539 140 F N 1.198 121.163 119.950 0.025 0.000 2.126 140 F HA -0.034 4.493 4.527 -0.001 0.000 0.299 140 F C 2.404 178.220 175.800 0.026 0.000 1.096 140 F CA 1.737 59.749 58.000 0.020 0.000 1.255 140 F CB -0.971 38.023 39.000 -0.010 0.000 0.997 140 F HN 0.564 nan 8.300 nan 0.000 0.479 141 E N 0.320 120.642 120.200 0.202 0.000 2.051 141 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 141 E C 2.054 178.720 176.600 0.110 0.000 0.991 141 E CA 1.660 58.134 56.400 0.124 0.000 0.799 141 E CB -0.478 29.272 29.700 0.083 0.000 0.748 141 E HN 0.467 nan 8.360 nan 0.000 0.449 142 E N 0.280 120.536 120.200 0.093 0.000 2.072 142 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 142 E C 2.045 178.721 176.600 0.126 0.000 0.985 142 E CA 0.943 57.395 56.400 0.086 0.000 0.801 142 E CB -0.165 29.565 29.700 0.050 0.000 0.750 142 E HN 0.269 nan 8.360 nan 0.000 0.452 143 A N 1.720 124.634 122.820 0.156 0.000 1.898 143 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 143 A C 2.447 180.259 177.584 0.381 0.000 1.181 143 A CA 1.494 53.688 52.037 0.260 0.000 0.620 143 A CB -0.753 18.421 19.000 0.289 0.000 0.819 143 A HN 0.278 nan 8.150 nan 0.000 0.442 144 A N 0.682 123.667 122.820 0.274 0.000 1.896 144 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 144 A C 0.419 178.174 177.584 0.285 0.000 1.206 144 A CA 2.217 54.391 52.037 0.228 0.000 0.647 144 A CB -1.876 17.195 19.000 0.118 0.000 0.828 144 A HN 0.526 nan 8.150 nan 0.000 0.455 145 P HA -0.075 nan 4.420 nan 0.000 0.230 145 P C 1.161 178.596 177.300 0.225 0.000 1.158 145 P CA 0.727 63.947 63.100 0.199 0.000 0.769 145 P CB -0.128 31.667 31.700 0.157 0.000 0.807 146 I N -1.607 119.119 120.570 0.260 0.000 2.500 146 I HA -0.082 4.088 4.170 -0.001 0.000 0.252 146 I C 2.106 178.315 176.117 0.152 0.000 1.142 146 I CA 0.758 62.172 61.300 0.191 0.000 1.451 146 I CB -1.690 36.390 38.000 0.133 0.000 1.093 146 I HN -0.151 nan 8.210 nan 0.000 0.430 147 F N 0.099 120.139 119.950 0.150 0.000 2.373 147 F HA -0.227 4.300 4.527 -0.001 0.000 0.300 147 F C 2.437 178.360 175.800 0.205 0.000 1.080 147 F CA 1.062 59.166 58.000 0.174 0.000 1.417 147 F CB -0.284 38.825 39.000 0.182 0.000 1.070 147 F HN 0.196 nan 8.300 nan 0.000 0.546 148 C N -2.204 117.285 119.300 0.314 0.000 2.958 148 C HA 0.510 4.970 4.460 -0.001 0.000 0.402 148 C C 2.815 177.913 174.990 0.180 0.000 1.718 148 C CA 0.617 59.799 59.018 0.274 0.000 2.267 148 C CB -0.861 27.081 27.740 0.337 0.000 2.382 148 C HN 0.288 nan 8.230 nan 0.000 0.598 149 A N 1.047 123.972 122.820 0.174 0.000 1.858 149 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 149 A C 2.266 179.924 177.584 0.123 0.000 1.190 149 A CA 2.631 54.753 52.037 0.143 0.000 0.617 149 A CB -1.614 17.477 19.000 0.151 0.000 0.827 149 A HN 0.835 nan 8.150 nan 0.000 0.443 150 G N -0.822 108.068 108.800 0.150 0.000 2.480 150 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.216 150 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.216 150 G C 1.661 176.565 174.900 0.007 0.000 1.200 150 G CA 1.419 46.631 45.100 0.186 0.000 0.782 150 G HN 0.631 nan 8.290 nan 0.000 0.554 151 V N 0.693 120.618 119.914 0.019 0.000 2.407 151 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 151 V C 3.009 179.105 176.094 0.003 0.000 1.055 151 V CA 2.979 65.284 62.300 0.008 0.000 1.049 151 V CB -0.737 31.106 31.823 0.034 0.000 0.662 151 V HN 0.429 nan 8.190 nan 0.000 0.455 152 T N 0.190 114.756 114.554 0.020 0.000 2.684 152 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 152 T C 1.893 176.572 174.700 -0.035 0.000 1.036 152 T CA 2.407 64.508 62.100 0.001 0.000 1.148 152 T CB -0.534 68.348 68.868 0.024 0.000 0.863 152 T HN 0.858 nan 8.240 nan 0.000 0.436 153 T N -0.164 114.372 114.554 -0.031 0.000 2.857 153 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 153 T C 1.832 176.451 174.700 -0.135 0.000 1.048 153 T CA 0.974 63.050 62.100 -0.040 0.000 1.139 153 T CB -0.745 68.148 68.868 0.041 0.000 0.874 153 T HN 0.412 nan 8.240 nan 0.000 0.455 154 Y N 2.746 122.763 120.300 -0.472 0.000 2.145 154 Y HA -0.008 4.542 4.550 -0.001 0.000 0.286 154 Y C 2.465 178.190 175.900 -0.291 0.000 1.145 154 Y CA 1.844 59.568 58.100 -0.627 0.000 1.148 154 Y CB -0.545 37.316 38.460 -0.999 0.000 0.981 154 Y HN 0.144 nan 8.280 nan 0.000 0.507 155 K N 0.874 121.051 120.400 -0.372 0.000 2.057 155 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 155 K C 2.196 178.646 176.600 -0.250 0.000 1.049 155 K CA 1.598 57.675 56.287 -0.350 0.000 0.931 155 K CB -0.952 31.455 32.500 -0.154 0.000 0.714 155 K HN 0.359 nan 8.250 nan 0.000 0.440 156 A N 0.630 123.352 122.820 -0.164 0.000 1.940 156 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 156 A C 2.245 179.763 177.584 -0.110 0.000 1.176 156 A CA 1.652 53.626 52.037 -0.104 0.000 0.631 156 A CB -0.685 18.282 19.000 -0.055 0.000 0.814 156 A HN 0.333 nan 8.150 nan 0.000 0.446 157 L N -1.044 120.091 121.223 -0.147 0.000 2.093 157 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 157 L C 2.561 179.338 176.870 -0.154 0.000 1.085 157 L CA 1.598 56.366 54.840 -0.120 0.000 0.755 157 L CB -0.310 41.685 42.059 -0.106 0.000 0.904 157 L HN 0.329 nan 8.230 nan 0.000 0.435 158 K N -0.598 119.645 120.400 -0.262 0.000 2.097 158 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 158 K C 1.999 178.516 176.600 -0.139 0.000 1.050 158 K CA 0.966 57.114 56.287 -0.233 0.000 0.938 158 K CB -0.128 32.161 32.500 -0.353 0.000 0.718 158 K HN 0.060 nan 8.250 nan 0.000 0.442 159 V N 1.730 121.567 119.914 -0.128 0.000 2.594 159 V HA -0.249 3.870 4.120 -0.001 0.000 0.253 159 V C 2.454 178.519 176.094 -0.048 0.000 1.069 159 V CA 2.265 64.519 62.300 -0.077 0.000 1.082 159 V CB -0.902 30.880 31.823 -0.069 0.000 0.680 159 V HN 0.583 nan 8.190 nan 0.000 0.469 160 T N -2.170 112.358 114.554 -0.044 0.000 2.881 160 T HA 0.005 4.355 4.350 -0.001 0.000 0.270 160 T C 1.750 176.443 174.700 -0.012 0.000 1.068 160 T CA 1.359 63.451 62.100 -0.014 0.000 1.131 160 T CB -0.262 68.608 68.868 0.003 0.000 0.871 160 T HN 1.035 nan 8.240 nan 0.000 0.479 161 G N 1.429 110.211 108.800 -0.031 0.000 2.184 161 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.264 161 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.264 161 G C 0.291 175.176 174.900 -0.026 0.000 0.975 161 G CA 0.096 45.181 45.100 -0.026 0.000 0.642 161 G HN 1.333 nan 8.290 nan 0.000 0.536 162 A N 0.441 123.246 122.820 -0.025 0.000 2.492 162 A HA 0.554 4.874 4.320 -0.001 0.000 0.254 162 A C 0.806 178.349 177.584 -0.069 0.000 1.091 162 A CA 0.996 53.006 52.037 -0.045 0.000 0.768 162 A CB 0.176 19.164 19.000 -0.020 0.000 1.028 162 A HN 1.108 nan 8.150 nan 0.000 0.498 163 K N 2.526 122.866 120.400 -0.099 0.000 2.106 163 K HA 0.623 4.943 4.320 -0.001 0.000 0.246 163 K C -2.977 173.560 176.600 -0.105 0.000 0.987 163 K CA -2.103 54.134 56.287 -0.083 0.000 0.904 163 K CB 0.357 32.815 32.500 -0.071 0.000 1.071 163 K HN 0.259 nan 8.250 nan 0.000 0.453 164 P HA -0.066 nan 4.420 nan 0.000 0.261 164 P C 0.462 177.693 177.300 -0.115 0.000 1.173 164 P CA 1.505 64.554 63.100 -0.084 0.000 0.760 164 P CB 0.423 32.095 31.700 -0.047 0.000 0.783 165 G N 1.847 110.552 108.800 -0.158 0.000 2.232 165 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.226 165 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.226 165 G C 0.103 174.863 174.900 -0.233 0.000 0.996 165 G CA -0.342 44.653 45.100 -0.174 0.000 0.626 165 G HN 0.540 nan 8.290 nan 0.000 0.509 166 E N -0.836 119.201 120.200 -0.271 0.000 2.312 166 E HA 0.494 4.844 4.350 -0.001 0.000 0.259 166 E C -0.555 175.943 176.600 -0.170 0.000 1.122 166 E CA -0.765 55.427 56.400 -0.346 0.000 0.922 166 E CB 0.762 30.065 29.700 -0.661 0.000 1.109 166 E HN 0.302 nan 8.360 nan 0.000 0.442 167 W N 0.853 122.271 121.300 0.197 0.000 2.469 167 W HA 0.461 5.120 4.660 -0.001 0.000 0.320 167 W C -0.546 176.080 176.519 0.178 0.000 1.086 167 W CA -0.402 57.062 57.345 0.198 0.000 1.211 167 W CB 1.271 30.853 29.460 0.202 0.000 1.298 167 W HN 0.114 nan 8.180 nan 0.000 0.525 168 V N 2.985 123.102 119.914 0.339 0.000 2.789 168 V HA 0.850 4.970 4.120 -0.001 0.000 0.311 168 V C -0.939 175.295 176.094 0.233 0.000 1.073 168 V CA -1.031 61.410 62.300 0.234 0.000 0.921 168 V CB 1.709 33.609 31.823 0.129 0.000 1.009 168 V HN 0.597 nan 8.190 nan 0.000 0.426 169 A N 7.251 130.196 122.820 0.208 0.000 2.276 169 A HA 0.796 5.115 4.320 -0.001 0.000 0.316 169 A C -0.725 176.961 177.584 0.171 0.000 1.229 169 A CA -0.557 51.582 52.037 0.170 0.000 0.851 169 A CB 0.564 19.686 19.000 0.204 0.000 1.165 169 A HN 0.655 nan 8.150 nan 0.000 0.513 170 I N 3.090 123.707 120.570 0.079 0.000 2.330 170 I HA 0.173 4.343 4.170 -0.001 0.000 0.286 170 I C -1.066 175.072 176.117 0.036 0.000 1.025 170 I CA -0.363 60.998 61.300 0.101 0.000 1.197 170 I CB 0.140 38.184 38.000 0.074 0.000 1.358 170 I HN 0.540 nan 8.210 nan 0.000 0.467 171 Y N 3.717 124.050 120.300 0.055 0.000 2.425 171 Y HA 0.521 5.071 4.550 -0.000 0.000 0.347 171 Y C 1.100 177.029 175.900 0.049 0.000 0.976 171 Y CA -0.037 58.091 58.100 0.047 0.000 1.190 171 Y CB 1.102 39.594 38.460 0.053 0.000 1.136 171 Y HN 0.809 nan 8.280 nan 0.000 0.517 172 G N 4.549 113.418 108.800 0.116 0.000 3.251 172 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.680 172 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.680 172 G C -0.994 173.960 174.900 0.090 0.000 1.129 172 G CA -1.028 44.133 45.100 0.101 0.000 0.994 172 G HN 0.440 nan 8.290 nan 0.000 0.450 173 I N 3.209 123.821 120.570 0.071 0.000 2.373 173 I HA 0.416 4.585 4.170 -0.001 0.000 0.287 173 I C 1.271 177.455 176.117 0.112 0.000 1.124 173 I CA 0.448 61.805 61.300 0.094 0.000 1.273 173 I CB -0.363 37.675 38.000 0.064 0.000 1.578 173 I HN 0.631 nan 8.210 nan 0.000 0.572 174 G N 1.402 110.289 108.800 0.145 0.000 3.175 174 G HA2 0.483 4.443 3.960 -0.001 0.000 0.153 174 G HA3 0.483 4.443 3.960 -0.001 0.000 0.153 174 G C 1.015 176.080 174.900 0.275 0.000 1.216 174 G CA 0.192 45.381 45.100 0.149 0.000 0.943 174 G HN 0.345 nan 8.290 nan 0.000 0.611 175 G N -0.089 108.858 108.800 0.244 0.000 2.599 175 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 175 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 175 G C 1.654 176.740 174.900 0.311 0.000 1.193 175 G CA 1.578 46.862 45.100 0.307 0.000 0.778 175 G HN 0.286 nan 8.290 nan 0.000 0.589 176 L N 1.065 122.415 121.223 0.211 0.000 2.127 176 L HA 0.257 4.596 4.340 -0.001 0.000 0.203 176 L C 3.167 180.101 176.870 0.107 0.000 1.080 176 L CA 1.484 56.405 54.840 0.136 0.000 0.768 176 L CB -1.154 40.974 42.059 0.116 0.000 0.924 176 L HN 0.253 nan 8.230 nan 0.000 0.444 177 G N -0.124 108.763 108.800 0.145 0.000 2.513 177 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.219 177 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.219 177 G C 1.531 176.505 174.900 0.123 0.000 1.160 177 G CA 1.351 46.528 45.100 0.129 0.000 0.767 177 G HN 0.636 nan 8.290 nan 0.000 0.571 178 H N -0.012 119.097 119.070 0.064 0.000 2.489 178 H HA 0.071 4.627 4.556 -0.000 0.000 0.293 178 H C 2.218 177.574 175.328 0.047 0.000 1.066 178 H CA 1.306 57.382 56.048 0.047 0.000 1.305 178 H CB -0.564 29.221 29.762 0.038 0.000 1.386 178 H HN 0.259 nan 8.280 nan 0.000 0.551 179 V N 1.319 120.963 119.914 -0.449 0.000 2.535 179 V HA -0.014 4.106 4.120 -0.001 0.000 0.246 179 V C 3.117 179.213 176.094 0.002 0.000 1.045 179 V CA 1.092 63.210 62.300 -0.303 0.000 1.058 179 V CB -0.751 30.931 31.823 -0.234 0.000 0.689 179 V HN 0.615 nan 8.190 nan 0.000 0.461 180 A N 0.132 122.989 122.820 0.061 0.000 1.940 180 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 180 A C 2.379 180.014 177.584 0.084 0.000 1.176 180 A CA 2.075 54.183 52.037 0.119 0.000 0.631 180 A CB -0.653 18.400 19.000 0.088 0.000 0.814 180 A HN 0.326 nan 8.150 nan 0.000 0.446 181 V N -0.001 119.939 119.914 0.043 0.000 2.332 181 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 181 V C 2.658 178.746 176.094 -0.010 0.000 1.055 181 V CA 2.372 64.688 62.300 0.026 0.000 1.038 181 V CB -0.921 30.922 31.823 0.033 0.000 0.651 181 V HN 0.677 nan 8.190 nan 0.000 0.450 182 Q N -1.507 118.259 119.800 -0.058 0.000 2.079 182 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 182 Q C 2.230 178.116 176.000 -0.190 0.000 0.974 182 Q CA 1.908 57.626 55.803 -0.141 0.000 0.840 182 Q CB -0.280 28.324 28.738 -0.224 0.000 0.898 182 Q HN 0.661 nan 8.270 nan 0.000 0.430 183 Y N 0.692 120.911 120.300 -0.136 0.000 2.145 183 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 183 Y C 2.495 178.285 175.900 -0.182 0.000 1.145 183 Y CA 1.149 59.116 58.100 -0.222 0.000 1.148 183 Y CB -0.685 37.690 38.460 -0.140 0.000 0.981 183 Y HN 0.143 nan 8.280 nan 0.000 0.507 184 A N 0.210 123.064 122.820 0.056 0.000 1.917 184 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 184 A C 2.259 179.818 177.584 -0.042 0.000 1.182 184 A CA 1.902 53.941 52.037 0.003 0.000 0.633 184 A CB -0.431 18.576 19.000 0.011 0.000 0.819 184 A HN 0.205 nan 8.150 nan 0.000 0.448 185 K N -0.180 120.189 120.400 -0.052 0.000 2.097 185 K HA 0.005 4.325 4.320 -0.001 0.000 0.205 185 K C 2.158 178.725 176.600 -0.054 0.000 1.050 185 K CA 1.322 57.570 56.287 -0.064 0.000 0.938 185 K CB -0.912 31.553 32.500 -0.058 0.000 0.718 185 K HN 0.467 nan 8.250 nan 0.000 0.442 186 A N 0.694 123.470 122.820 -0.073 0.000 2.067 186 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 186 A C 1.836 179.429 177.584 0.014 0.000 1.158 186 A CA 1.076 53.094 52.037 -0.033 0.000 0.661 186 A CB -0.402 18.517 19.000 -0.135 0.000 0.801 186 A HN 0.238 nan 8.150 nan 0.000 0.452 187 M N -0.912 118.668 119.600 -0.033 0.000 2.530 187 M HA 0.232 4.711 4.480 -0.001 0.000 0.231 187 M C 1.157 177.455 176.300 -0.004 0.000 1.180 187 M CA 0.657 55.966 55.300 0.015 0.000 0.985 187 M CB 0.282 32.882 32.600 -0.000 0.000 1.623 187 M HN 0.521 nan 8.290 nan 0.000 0.475 188 G N 1.275 110.061 108.800 -0.023 0.000 2.153 188 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.252 188 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.252 188 G C -0.101 174.732 174.900 -0.112 0.000 0.994 188 G CA -0.033 45.033 45.100 -0.055 0.000 0.698 188 G HN 0.442 nan 8.290 nan 0.000 0.521 189 L N -0.183 120.966 121.223 -0.123 0.000 2.375 189 L HA 0.529 4.869 4.340 -0.001 0.000 0.268 189 L C 0.130 176.833 176.870 -0.279 0.000 1.058 189 L CA -1.268 53.460 54.840 -0.186 0.000 0.803 189 L CB 0.972 42.962 42.059 -0.115 0.000 1.212 189 L HN -0.023 nan 8.230 nan 0.000 0.451 190 N N 0.821 119.222 118.700 -0.499 0.000 2.421 190 N HA 0.415 5.155 4.740 -0.001 0.000 0.285 190 N C -0.929 174.326 175.510 -0.426 0.000 1.027 190 N CA -0.300 52.266 53.050 -0.806 0.000 0.918 190 N CB 2.351 39.627 38.487 -2.020 0.000 1.152 190 N HN 0.157 nan 8.380 nan 0.000 0.485 191 V N 1.857 121.687 119.914 -0.139 0.000 2.513 191 V HA 0.410 4.529 4.120 -0.001 0.000 0.299 191 V C 0.063 176.346 176.094 0.315 0.000 1.035 191 V CA -0.808 61.568 62.300 0.127 0.000 0.889 191 V CB 2.124 33.980 31.823 0.056 0.000 0.988 191 V HN 0.285 nan 8.190 nan 0.000 0.440 192 V N 3.865 123.961 119.914 0.303 0.000 2.357 192 V HA 0.688 4.808 4.120 -0.001 0.000 0.284 192 V C 0.397 176.523 176.094 0.054 0.000 1.018 192 V CA -0.519 61.912 62.300 0.219 0.000 0.841 192 V CB 1.490 33.434 31.823 0.202 0.000 0.991 192 V HN 0.994 nan 8.190 nan 0.000 0.437 193 A N 5.359 128.182 122.820 0.005 0.000 2.301 193 A HA 0.814 5.133 4.320 -0.001 0.000 0.298 193 A C -0.545 176.939 177.584 -0.167 0.000 1.185 193 A CA -0.398 51.604 52.037 -0.058 0.000 0.830 193 A CB 0.995 19.985 19.000 -0.016 0.000 1.112 193 A HN 0.686 nan 8.150 nan 0.000 0.508 194 V N 3.270 123.036 119.914 -0.247 0.000 2.531 194 V HA 0.643 4.763 4.120 -0.001 0.000 0.301 194 V C -0.607 175.371 176.094 -0.193 0.000 1.034 194 V CA -0.516 61.578 62.300 -0.344 0.000 0.865 194 V CB 1.651 33.003 31.823 -0.786 0.000 0.995 194 V HN 1.011 nan 8.190 nan 0.000 0.424 195 D N 2.400 122.724 120.400 -0.127 0.000 2.706 195 D HA 0.249 4.888 4.640 -0.001 0.000 0.227 195 D C 0.510 176.786 176.300 -0.041 0.000 1.233 195 D CA -0.451 53.520 54.000 -0.048 0.000 0.768 195 D CB 2.335 43.120 40.800 -0.025 0.000 1.490 195 D HN 0.515 nan 8.370 nan 0.000 0.458 196 I N -0.590 119.974 120.570 -0.010 0.000 3.111 196 I HA 0.300 4.470 4.170 -0.001 0.000 0.272 196 I C 0.838 176.950 176.117 -0.009 0.000 1.268 196 I CA 0.218 61.513 61.300 -0.008 0.000 1.467 196 I CB 0.077 38.083 38.000 0.010 0.000 1.087 196 I HN 0.198 nan 8.210 nan 0.000 0.467 197 G N 1.302 110.098 108.800 -0.008 0.000 2.384 197 G HA2 0.185 4.145 3.960 -0.001 0.000 0.316 197 G HA3 0.185 4.145 3.960 -0.001 0.000 0.316 197 G C 0.039 174.930 174.900 -0.014 0.000 1.160 197 G CA -0.339 44.757 45.100 -0.006 0.000 0.936 197 G HN 0.079 nan 8.290 nan 0.000 0.455 198 D N 1.284 121.674 120.400 -0.016 0.000 2.221 198 D HA -0.167 4.473 4.640 -0.001 0.000 0.204 198 D C 1.909 178.202 176.300 -0.012 0.000 0.982 198 D CA 1.031 55.020 54.000 -0.019 0.000 0.857 198 D CB 0.331 41.122 40.800 -0.015 0.000 0.934 198 D HN 0.762 nan 8.370 nan 0.000 0.475 199 E N 1.205 121.400 120.200 -0.008 0.000 2.038 199 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 199 E C 1.687 178.282 176.600 -0.007 0.000 1.000 199 E CA 1.061 57.457 56.400 -0.007 0.000 0.803 199 E CB 0.216 29.913 29.700 -0.006 0.000 0.750 199 E HN 0.029 nan 8.360 nan 0.000 0.448 200 K N 0.542 120.939 120.400 -0.006 0.000 2.097 200 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 200 K C 2.375 178.974 176.600 -0.001 0.000 1.049 200 K CA 0.904 57.190 56.287 -0.002 0.000 0.933 200 K CB -0.507 31.995 32.500 0.004 0.000 0.717 200 K HN 0.331 nan 8.250 nan 0.000 0.442 201 L N 1.080 122.296 121.223 -0.012 0.000 2.141 201 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 201 L C 2.260 179.127 176.870 -0.004 0.000 1.094 201 L CA 1.189 56.019 54.840 -0.017 0.000 0.763 201 L CB -0.410 41.626 42.059 -0.039 0.000 0.908 201 L HN 0.251 nan 8.230 nan 0.000 0.437 202 E N 0.084 120.282 120.200 -0.003 0.000 2.152 202 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 202 E C 2.283 178.888 176.600 0.009 0.000 0.983 202 E CA 0.692 57.094 56.400 0.004 0.000 0.818 202 E CB -0.005 29.695 29.700 0.002 0.000 0.758 202 E HN 0.444 nan 8.360 nan 0.000 0.467 203 L N 0.823 122.050 121.223 0.007 0.000 2.056 203 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 203 L C 2.406 179.293 176.870 0.028 0.000 1.078 203 L CA 1.295 56.142 54.840 0.013 0.000 0.749 203 L CB -0.368 41.694 42.059 0.005 0.000 0.901 203 L HN 0.091 nan 8.230 nan 0.000 0.433 204 A N 0.183 123.021 122.820 0.030 0.000 1.933 204 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 204 A C 2.205 179.808 177.584 0.032 0.000 1.175 204 A CA 1.821 53.881 52.037 0.038 0.000 0.628 204 A CB -0.368 18.649 19.000 0.029 0.000 0.814 204 A HN 0.457 nan 8.150 nan 0.000 0.444 205 K N -0.222 120.194 120.400 0.027 0.000 2.097 205 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 205 K C 1.838 178.453 176.600 0.025 0.000 1.049 205 K CA 1.507 57.812 56.287 0.030 0.000 0.933 205 K CB -0.169 32.347 32.500 0.028 0.000 0.717 205 K HN 0.627 nan 8.250 nan 0.000 0.442 206 E N 0.764 120.977 120.200 0.022 0.000 2.152 206 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 206 E C 1.669 178.280 176.600 0.019 0.000 0.983 206 E CA 0.688 57.100 56.400 0.019 0.000 0.818 206 E CB 0.025 29.735 29.700 0.016 0.000 0.758 206 E HN 0.283 nan 8.360 nan 0.000 0.467 207 L N -0.348 120.890 121.223 0.025 0.000 2.599 207 L HA 0.128 4.467 4.340 -0.001 0.000 0.230 207 L C 1.343 178.218 176.870 0.008 0.000 1.141 207 L CA 0.472 55.325 54.840 0.022 0.000 0.877 207 L CB 0.155 42.240 42.059 0.044 0.000 1.009 207 L HN 0.309 nan 8.230 nan 0.000 0.447 208 G N -0.479 108.327 108.800 0.011 0.000 2.192 208 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.193 208 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.193 208 G C 0.399 175.307 174.900 0.013 0.000 0.999 208 G CA -0.211 44.891 45.100 0.004 0.000 0.659 208 G HN 0.402 nan 8.290 nan 0.000 0.503 209 A N 0.606 123.445 122.820 0.030 0.000 2.520 209 A HA 0.485 4.804 4.320 -0.001 0.000 0.245 209 A C 1.206 178.838 177.584 0.080 0.000 1.072 209 A CA 1.009 53.078 52.037 0.053 0.000 0.761 209 A CB 0.224 19.257 19.000 0.055 0.000 1.004 209 A HN 0.287 nan 8.150 nan 0.000 0.499 210 D N 0.748 121.221 120.400 0.122 0.000 2.213 210 D HA 0.096 4.736 4.640 -0.001 0.000 0.205 210 D C -0.213 176.239 176.300 0.253 0.000 0.961 210 D CA 1.183 55.292 54.000 0.182 0.000 0.853 210 D CB 0.099 41.017 40.800 0.195 0.000 0.967 210 D HN 0.324 nan 8.370 nan 0.000 0.496 211 L N 0.028 121.418 121.223 0.278 0.000 2.424 211 L HA 0.334 4.674 4.340 -0.001 0.000 0.258 211 L C -0.518 176.435 176.870 0.138 0.000 0.995 211 L CA -1.195 53.801 54.840 0.260 0.000 0.821 211 L CB 2.396 44.676 42.059 0.368 0.000 1.383 211 L HN -0.207 nan 8.230 nan 0.000 0.410 212 V N -0.421 119.520 119.914 0.045 0.000 2.962 212 V HA 0.995 5.114 4.120 -0.001 0.000 0.313 212 V C -1.301 174.577 176.094 -0.361 0.000 1.099 212 V CA -0.905 61.330 62.300 -0.108 0.000 0.971 212 V CB 2.122 33.909 31.823 -0.060 0.000 1.028 212 V HN 0.609 nan 8.190 nan 0.000 0.430 213 V N 2.011 121.668 119.914 -0.428 0.000 2.924 213 V HA 0.559 4.678 4.120 -0.001 0.000 0.300 213 V C -1.646 174.247 176.094 -0.336 0.000 1.227 213 V CA -0.361 61.582 62.300 -0.595 0.000 0.954 213 V CB 2.094 33.240 31.823 -1.129 0.000 1.055 213 V HN 1.205 nan 8.190 nan 0.000 0.429 214 N N 6.566 125.122 118.700 -0.240 0.000 2.437 214 N HA 0.499 5.239 4.740 -0.001 0.000 0.259 214 N C -2.090 173.356 175.510 -0.107 0.000 0.983 214 N CA -1.921 51.046 53.050 -0.139 0.000 0.937 214 N CB 2.425 40.858 38.487 -0.089 0.000 1.122 214 N HN 0.367 nan 8.380 nan 0.000 0.499 215 P HA -0.079 nan 4.420 nan 0.000 0.221 215 P C 1.125 178.418 177.300 -0.011 0.000 1.145 215 P CA 0.625 63.708 63.100 -0.028 0.000 0.795 215 P CB 0.467 32.176 31.700 0.015 0.000 0.775 216 L N -1.084 120.129 121.223 -0.016 0.000 2.341 216 L HA 0.004 4.344 4.340 -0.001 0.000 0.214 216 L C 1.739 178.604 176.870 -0.008 0.000 1.115 216 L CA 1.751 56.588 54.840 -0.006 0.000 0.820 216 L CB -0.747 41.310 42.059 -0.004 0.000 0.944 216 L HN -0.093 nan 8.230 nan 0.000 0.452 217 K N -0.911 119.477 120.400 -0.020 0.000 2.358 217 K HA 0.222 4.542 4.320 -0.001 0.000 0.197 217 K C 0.221 176.815 176.600 -0.009 0.000 1.025 217 K CA 0.049 56.327 56.287 -0.014 0.000 1.104 217 K CB 1.074 33.561 32.500 -0.021 0.000 0.855 217 K HN 0.183 nan 8.250 nan 0.000 0.531 218 E N 0.494 120.686 120.200 -0.013 0.000 2.403 218 E HA 0.008 4.358 4.350 -0.001 0.000 0.280 218 E C -1.977 174.629 176.600 0.009 0.000 1.101 218 E CA -0.637 55.767 56.400 0.007 0.000 0.856 218 E CB 1.146 30.856 29.700 0.016 0.000 1.303 218 E HN -0.093 nan 8.360 nan 0.000 0.441 219 D N 1.789 122.212 120.400 0.039 0.000 2.346 219 D HA 0.202 4.842 4.640 -0.001 0.000 0.260 219 D C 0.677 177.018 176.300 0.067 0.000 1.252 219 D CA 0.826 54.855 54.000 0.048 0.000 0.895 219 D CB 1.334 42.165 40.800 0.052 0.000 1.097 219 D HN 0.571 nan 8.370 nan 0.000 0.489 220 A N 4.431 127.274 122.820 0.038 0.000 1.877 220 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 220 A C 2.130 179.780 177.584 0.110 0.000 1.186 220 A CA 1.795 53.844 52.037 0.020 0.000 0.620 220 A CB -0.539 18.457 19.000 -0.006 0.000 0.822 220 A HN 0.653 nan 8.150 nan 0.000 0.443 221 A N -0.223 122.663 122.820 0.111 0.000 1.902 221 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 221 A C 2.152 179.786 177.584 0.084 0.000 1.181 221 A CA 2.062 54.160 52.037 0.101 0.000 0.623 221 A CB -0.476 18.569 19.000 0.075 0.000 0.818 221 A HN 0.565 nan 8.150 nan 0.000 0.443 222 K N -1.478 118.972 120.400 0.082 0.000 2.057 222 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 222 K C 1.824 178.468 176.600 0.074 0.000 1.049 222 K CA 1.638 57.960 56.287 0.058 0.000 0.931 222 K CB -0.355 32.177 32.500 0.053 0.000 0.714 222 K HN 0.400 nan 8.250 nan 0.000 0.440 223 F N 1.504 121.428 119.950 -0.043 0.000 2.095 223 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 223 F C 1.965 177.708 175.800 -0.095 0.000 1.104 223 F CA 1.757 59.721 58.000 -0.061 0.000 1.232 223 F CB -0.149 38.819 39.000 -0.053 0.000 0.987 223 F HN -0.002 nan 8.300 nan 0.000 0.475 224 M N -0.069 119.663 119.600 0.220 0.000 2.229 224 M HA -0.166 4.313 4.480 -0.001 0.000 0.264 224 M C 2.052 178.276 176.300 -0.127 0.000 1.063 224 M CA 1.516 56.834 55.300 0.030 0.000 1.114 224 M CB -0.338 32.315 32.600 0.088 0.000 1.387 224 M HN 0.066 nan 8.290 nan 0.000 0.420 225 K N 0.221 120.572 120.400 -0.081 0.000 2.057 225 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 225 K C 1.780 178.289 176.600 -0.152 0.000 1.050 225 K CA 1.250 57.474 56.287 -0.106 0.000 0.935 225 K CB -0.043 32.420 32.500 -0.060 0.000 0.715 225 K HN 0.415 nan 8.250 nan 0.000 0.439 226 E N 0.445 120.540 120.200 -0.174 0.000 2.076 226 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 226 E C 1.951 178.378 176.600 -0.288 0.000 0.979 226 E CA 0.684 56.963 56.400 -0.203 0.000 0.807 226 E CB 0.248 29.835 29.700 -0.188 0.000 0.761 226 E HN 0.083 nan 8.360 nan 0.000 0.454 227 K N 0.395 120.533 120.400 -0.436 0.000 2.062 227 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 227 K C 2.059 178.384 176.600 -0.457 0.000 1.051 227 K CA 1.413 57.393 56.287 -0.512 0.000 0.941 227 K CB 0.112 32.123 32.500 -0.814 0.000 0.719 227 K HN 0.217 nan 8.250 nan 0.000 0.440 228 V N -4.704 114.917 119.914 -0.490 0.000 3.398 228 V HA 0.443 4.563 4.120 -0.001 0.000 0.298 228 V C 0.719 176.601 176.094 -0.353 0.000 1.496 228 V CA 0.332 62.293 62.300 -0.565 0.000 1.044 228 V CB 0.283 31.428 31.823 -1.130 0.000 0.880 228 V HN 0.312 nan 8.190 nan 0.000 0.443 229 G N -0.072 108.571 108.800 -0.260 0.000 2.182 229 G HA2 0.295 4.254 3.960 -0.001 0.000 0.248 229 G HA3 0.295 4.254 3.960 -0.001 0.000 0.248 229 G C 1.048 175.837 174.900 -0.185 0.000 1.042 229 G CA 0.205 45.194 45.100 -0.184 0.000 0.775 229 G HN 2.546 nan 8.290 nan 0.000 0.501 230 G N -2.494 106.194 108.800 -0.185 0.000 2.777 230 G HA2 0.348 4.308 3.960 -0.001 0.000 0.686 230 G HA3 0.348 4.308 3.960 -0.001 0.000 0.686 230 G C 0.341 175.140 174.900 -0.167 0.000 1.177 230 G CA 0.095 45.107 45.100 -0.146 0.000 0.775 230 G HN 2.081 nan 8.290 nan 0.000 0.613 231 V N -0.378 119.497 119.914 -0.065 0.000 2.953 231 V HA 0.626 4.746 4.120 -0.001 0.000 0.304 231 V C 1.458 177.543 176.094 -0.014 0.000 1.073 231 V CA 0.500 62.829 62.300 0.048 0.000 1.064 231 V CB 1.292 33.218 31.823 0.171 0.000 1.047 231 V HN 0.790 nan 8.190 nan 0.000 0.478 232 H N 1.844 120.991 119.070 0.127 0.000 2.502 232 H HA 0.622 5.177 4.556 -0.001 0.000 0.283 232 H C 0.787 176.144 175.328 0.048 0.000 1.015 232 H CA 1.343 57.437 56.048 0.075 0.000 1.298 232 H CB 0.240 30.054 29.762 0.086 0.000 1.411 232 H HN 1.088 nan 8.280 nan 0.000 0.556 233 A N -0.444 122.484 122.820 0.179 0.000 2.601 233 A HA 0.773 5.092 4.320 -0.001 0.000 0.291 233 A C -1.494 176.166 177.584 0.128 0.000 1.075 233 A CA -0.216 51.889 52.037 0.112 0.000 0.671 233 A CB 0.724 19.782 19.000 0.095 0.000 1.277 233 A HN 0.251 nan 8.150 nan 0.000 0.417 234 A N -0.077 122.807 122.820 0.108 0.000 2.435 234 A HA 0.767 5.087 4.320 -0.001 0.000 0.304 234 A C -1.360 176.302 177.584 0.131 0.000 1.064 234 A CA -0.525 51.608 52.037 0.160 0.000 0.727 234 A CB 1.682 20.782 19.000 0.167 0.000 1.284 234 A HN 1.622 nan 8.150 nan 0.000 0.415 235 V N 2.352 122.366 119.914 0.167 0.000 2.407 235 V HA 0.350 4.470 4.120 -0.001 0.000 0.291 235 V C -0.517 175.677 176.094 0.166 0.000 1.018 235 V CA -0.492 61.882 62.300 0.123 0.000 0.842 235 V CB 1.540 33.419 31.823 0.093 0.000 0.996 235 V HN 0.657 nan 8.190 nan 0.000 0.426 236 V N 4.717 124.702 119.914 0.119 0.000 2.320 236 V HA 0.185 4.305 4.120 -0.001 0.000 0.265 236 V C 1.450 177.601 176.094 0.095 0.000 1.048 236 V CA 0.379 62.751 62.300 0.119 0.000 0.865 236 V CB 0.841 32.701 31.823 0.062 0.000 1.043 236 V HN 1.040 nan 8.190 nan 0.000 0.474 237 T N 1.208 115.832 114.554 0.118 0.000 3.014 237 T HA 0.161 4.511 4.350 -0.001 0.000 0.263 237 T C 0.879 175.616 174.700 0.062 0.000 1.078 237 T CA 0.708 62.858 62.100 0.084 0.000 1.135 237 T CB 0.262 69.189 68.868 0.098 0.000 0.895 237 T HN 0.719 nan 8.240 nan 0.000 0.480 238 A N 1.978 124.845 122.820 0.078 0.000 2.786 238 A HA 0.664 4.984 4.320 -0.001 0.000 0.346 238 A C -0.086 177.528 177.584 0.050 0.000 1.265 238 A CA -0.675 51.393 52.037 0.051 0.000 0.858 238 A CB 0.281 19.321 19.000 0.065 0.000 1.118 238 A HN 0.302 nan 8.150 nan 0.000 0.482 239 V N 2.550 122.478 119.914 0.023 0.000 2.529 239 V HA 0.435 4.555 4.120 -0.001 0.000 0.292 239 V C 0.707 176.808 176.094 0.011 0.000 1.028 239 V CA 0.984 63.291 62.300 0.012 0.000 1.074 239 V CB 0.295 32.097 31.823 -0.035 0.000 0.958 239 V HN 1.061 nan 8.190 nan 0.000 0.481 240 S N 3.337 119.057 115.700 0.032 0.000 2.565 240 S HA 0.441 4.910 4.470 -0.001 0.000 0.269 240 S C 0.321 174.957 174.600 0.061 0.000 1.153 240 S CA -0.811 57.409 58.200 0.032 0.000 0.835 240 S CB 1.848 65.073 63.200 0.041 0.000 1.122 240 S HN 0.543 nan 8.310 nan 0.000 0.462 241 K N 1.150 121.579 120.400 0.048 0.000 2.020 241 K HA -0.040 4.279 4.320 -0.001 0.000 0.212 241 K C -0.733 175.923 176.600 0.094 0.000 1.050 241 K CA 2.238 58.572 56.287 0.078 0.000 0.929 241 K CB -1.037 31.488 32.500 0.042 0.000 0.714 241 K HN 0.620 nan 8.250 nan 0.000 0.443 242 P HA -0.140 nan 4.420 nan 0.000 0.216 242 P C 1.074 178.399 177.300 0.041 0.000 1.153 242 P CA 1.790 64.918 63.100 0.046 0.000 0.848 242 P CB -0.017 31.709 31.700 0.044 0.000 0.787 243 A N -0.066 122.788 122.820 0.057 0.000 1.877 243 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 243 A C 2.183 179.682 177.584 -0.141 0.000 1.186 243 A CA 1.562 53.610 52.037 0.019 0.000 0.620 243 A CB -1.892 17.152 19.000 0.074 0.000 0.822 243 A HN 0.167 nan 8.150 nan 0.000 0.443 244 F N 0.549 120.404 119.950 -0.158 0.000 2.134 244 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 244 F C 2.342 178.078 175.800 -0.107 0.000 1.097 244 F CA 2.222 60.127 58.000 -0.157 0.000 1.264 244 F CB -0.527 38.421 39.000 -0.088 0.000 1.001 244 F HN 0.310 nan 8.300 nan 0.000 0.479 245 Q N 0.013 119.688 119.800 -0.209 0.000 2.096 245 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 245 Q C 2.570 178.445 176.000 -0.207 0.000 0.982 245 Q CA 2.222 57.870 55.803 -0.259 0.000 0.850 245 Q CB -0.610 28.078 28.738 -0.085 0.000 0.901 245 Q HN 0.441 nan 8.270 nan 0.000 0.422 246 S N -0.898 114.719 115.700 -0.139 0.000 2.348 246 S HA -0.148 4.322 4.470 -0.001 0.000 0.221 246 S C 1.931 176.473 174.600 -0.097 0.000 1.033 246 S CA 1.291 59.469 58.200 -0.037 0.000 1.010 246 S CB -0.585 62.691 63.200 0.126 0.000 0.891 246 S HN 0.539 nan 8.310 nan 0.000 0.442 247 A N 0.427 122.970 122.820 -0.461 0.000 1.865 247 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 247 A C 2.082 179.530 177.584 -0.228 0.000 1.191 247 A CA 1.954 53.690 52.037 -0.502 0.000 0.623 247 A CB -1.476 17.027 19.000 -0.829 0.000 0.826 247 A HN 0.774 nan 8.150 nan 0.000 0.444 248 Y N 1.126 121.123 120.300 -0.506 0.000 2.256 248 Y HA -0.222 4.328 4.550 -0.001 0.000 0.288 248 Y C 1.895 177.656 175.900 -0.232 0.000 1.155 248 Y CA 2.107 59.942 58.100 -0.441 0.000 1.203 248 Y CB -0.544 37.471 38.460 -0.741 0.000 0.980 248 Y HN 0.478 nan 8.280 nan 0.000 0.530 249 N N -1.152 117.579 118.700 0.053 0.000 2.422 249 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 249 N C 1.380 176.898 175.510 0.013 0.000 1.080 249 N CA 0.648 53.734 53.050 0.060 0.000 0.893 249 N CB 0.019 38.541 38.487 0.058 0.000 0.973 249 N HN 0.345 nan 8.380 nan 0.000 0.456 250 S N -0.274 115.436 115.700 0.017 0.000 2.524 250 S HA 0.226 4.696 4.470 -0.001 0.000 0.215 250 S C 0.523 175.120 174.600 -0.005 0.000 0.986 250 S CA -0.356 57.869 58.200 0.042 0.000 0.911 250 S CB 0.108 63.394 63.200 0.143 0.000 0.805 250 S HN 0.070 nan 8.310 nan 0.000 0.501 251 I N 3.661 124.195 120.570 -0.060 0.000 2.472 251 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 251 I C 0.791 176.834 176.117 -0.124 0.000 1.016 251 I CA -0.915 60.333 61.300 -0.087 0.000 1.348 251 I CB 1.043 38.966 38.000 -0.128 0.000 1.417 251 I HN 0.296 nan 8.210 nan 0.000 0.521 252 R N 5.631 126.054 120.500 -0.129 0.000 2.637 252 R HA 0.389 4.729 4.340 -0.001 0.000 0.269 252 R C -0.368 175.856 176.300 -0.126 0.000 1.089 252 R CA -0.752 55.265 56.100 -0.139 0.000 1.177 252 R CB 0.429 30.616 30.300 -0.187 0.000 1.091 252 R HN 0.493 nan 8.270 nan 0.000 0.540 253 R N 0.165 120.599 120.500 -0.109 0.000 2.619 253 R HA 0.005 4.345 4.340 -0.001 0.000 0.268 253 R C 0.907 177.160 176.300 -0.078 0.000 0.990 253 R CA 1.364 57.405 56.100 -0.098 0.000 1.092 253 R CB -0.010 30.243 30.300 -0.078 0.000 0.935 253 R HN 1.039 nan 8.270 nan 0.000 0.415 254 G N 1.259 110.013 108.800 -0.077 0.000 2.189 254 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.267 254 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.267 254 G C 0.521 175.398 174.900 -0.037 0.000 0.975 254 G CA 0.125 45.197 45.100 -0.048 0.000 0.644 254 G HN 0.910 nan 8.290 nan 0.000 0.537 255 G N -0.609 108.154 108.800 -0.062 0.000 2.588 255 G HA2 0.767 4.727 3.960 -0.001 0.000 0.281 255 G HA3 0.767 4.727 3.960 -0.001 0.000 0.281 255 G C 0.063 174.935 174.900 -0.047 0.000 1.236 255 G CA 0.287 45.365 45.100 -0.037 0.000 0.969 255 G HN 1.567 nan 8.290 nan 0.000 0.504 256 A N -1.337 121.474 122.820 -0.015 0.000 2.355 256 A HA 0.527 4.847 4.320 -0.001 0.000 0.317 256 A C -0.596 176.988 177.584 0.000 0.000 1.094 256 A CA -0.479 51.552 52.037 -0.011 0.000 0.764 256 A CB 1.363 20.366 19.000 0.007 0.000 1.230 256 A HN 1.122 nan 8.150 nan 0.000 0.448 257 C N 3.674 122.980 119.300 0.010 0.000 2.271 257 C HA 0.644 5.104 4.460 -0.001 0.000 0.323 257 C C -0.400 174.636 174.990 0.078 0.000 1.245 257 C CA -0.264 58.784 59.018 0.050 0.000 1.548 257 C CB -0.900 26.890 27.740 0.084 0.000 2.214 257 C HN 0.643 nan 8.230 nan 0.000 0.477 258 V N 8.303 128.253 119.914 0.060 0.000 2.370 258 V HA 0.364 4.484 4.120 -0.001 0.000 0.279 258 V C 0.127 176.246 176.094 0.042 0.000 1.029 258 V CA -0.228 62.095 62.300 0.038 0.000 0.870 258 V CB 1.216 33.048 31.823 0.017 0.000 0.984 258 V HN 0.728 nan 8.190 nan 0.000 0.451 259 L N 5.040 126.274 121.223 0.017 0.000 2.289 259 L HA 0.459 4.799 4.340 -0.001 0.000 0.285 259 L C 0.638 177.491 176.870 -0.028 0.000 1.049 259 L CA -0.231 54.606 54.840 -0.005 0.000 0.804 259 L CB 1.641 43.666 42.059 -0.056 0.000 1.195 259 L HN 0.431 nan 8.230 nan 0.000 0.428 260 V N 1.652 121.556 119.914 -0.017 0.000 3.572 260 V HA 0.165 4.285 4.120 -0.001 0.000 0.260 260 V C 1.181 177.253 176.094 -0.037 0.000 1.324 260 V CA 0.405 62.690 62.300 -0.026 0.000 1.068 260 V CB 0.933 32.757 31.823 0.001 0.000 0.837 260 V HN 0.870 nan 8.190 nan 0.000 0.450 261 G N -0.037 108.745 108.800 -0.031 0.000 2.606 261 G HA2 0.451 4.411 3.960 -0.001 0.000 0.252 261 G HA3 0.451 4.411 3.960 -0.001 0.000 0.252 261 G C -0.473 174.383 174.900 -0.073 0.000 1.206 261 G CA -0.230 44.849 45.100 -0.036 0.000 0.861 261 G HN 0.261 nan 8.290 nan 0.000 0.561 262 L N 2.519 123.707 121.223 -0.059 0.000 2.556 262 L HA 0.278 4.617 4.340 -0.001 0.000 0.243 262 L C -1.883 174.937 176.870 -0.083 0.000 1.331 262 L CA -1.220 53.553 54.840 -0.113 0.000 0.927 262 L CB 1.388 43.366 42.059 -0.136 0.000 1.219 262 L HN 0.419 nan 8.230 nan 0.000 0.490 263 P HA 0.402 nan 4.420 nan 0.000 0.287 263 P C -2.222 175.025 177.300 -0.087 0.000 1.270 263 P CA -1.165 61.897 63.100 -0.063 0.000 0.844 263 P CB 1.207 32.874 31.700 -0.055 0.000 1.068 264 P HA 0.199 nan 4.420 nan 0.000 0.257 264 P C 0.222 177.488 177.300 -0.055 0.000 1.281 264 P CA 0.337 63.404 63.100 -0.055 0.000 0.826 264 P CB 0.961 32.656 31.700 -0.009 0.000 1.237 265 E N 1.173 121.336 120.200 -0.061 0.000 2.254 265 E HA 0.260 4.610 4.350 -0.001 0.000 0.258 265 E C -0.590 175.960 176.600 -0.084 0.000 1.033 265 E CA -0.681 55.684 56.400 -0.058 0.000 0.893 265 E CB 1.110 30.785 29.700 -0.043 0.000 1.204 265 E HN 0.015 nan 8.360 nan 0.000 0.425 266 E N 1.076 121.230 120.200 -0.076 0.000 2.214 266 E HA 0.333 4.682 4.350 -0.001 0.000 0.274 266 E C -0.853 175.683 176.600 -0.107 0.000 0.977 266 E CA -0.560 55.783 56.400 -0.094 0.000 0.827 266 E CB 1.120 30.778 29.700 -0.070 0.000 1.130 266 E HN 0.209 nan 8.360 nan 0.000 0.394 267 M N 2.847 122.350 119.600 -0.162 0.000 2.114 267 M HA 0.384 4.863 4.480 -0.001 0.000 0.332 267 M C -2.370 173.868 176.300 -0.102 0.000 1.014 267 M CA -2.241 52.944 55.300 -0.192 0.000 0.956 267 M CB 0.862 33.146 32.600 -0.526 0.000 1.551 267 M HN 0.431 nan 8.290 nan 0.000 0.427 268 P HA 0.478 nan 4.420 nan 0.000 0.280 268 P C -0.834 176.493 177.300 0.044 0.000 1.244 268 P CA -0.428 62.672 63.100 0.001 0.000 0.784 268 P CB 0.538 32.234 31.700 -0.006 0.000 0.913 269 I N -0.044 120.537 120.570 0.019 0.000 2.498 269 I HA 0.618 4.788 4.170 -0.001 0.000 0.290 269 I C -2.722 173.368 176.117 -0.044 0.000 1.032 269 I CA -3.087 58.208 61.300 -0.009 0.000 1.073 269 I CB 2.114 40.184 38.000 0.117 0.000 1.251 269 I HN 0.081 nan 8.210 nan 0.000 0.426 270 P HA 0.365 nan 4.420 nan 0.000 0.270 270 P C 0.572 177.922 177.300 0.083 0.000 1.242 270 P CA -0.205 62.884 63.100 -0.018 0.000 0.768 270 P CB 0.960 32.632 31.700 -0.048 0.000 0.820 271 I N 1.938 122.569 120.570 0.102 0.000 2.202 271 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 271 I C 1.950 178.163 176.117 0.160 0.000 1.091 271 I CA 1.116 62.487 61.300 0.119 0.000 1.368 271 I CB -0.436 37.626 38.000 0.102 0.000 1.058 271 I HN 0.278 nan 8.210 nan 0.000 0.410 272 F N 2.426 122.394 119.950 0.031 0.000 2.069 272 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 272 F C 1.952 177.782 175.800 0.049 0.000 1.113 272 F CA 2.095 60.114 58.000 0.031 0.000 1.214 272 F CB -0.471 38.541 39.000 0.019 0.000 0.978 272 F HN 0.090 nan 8.300 nan 0.000 0.474 273 D N -0.743 119.733 120.400 0.125 0.000 2.084 273 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 273 D C 2.291 178.620 176.300 0.050 0.000 0.990 273 D CA 2.220 56.256 54.000 0.060 0.000 0.826 273 D CB -0.842 40.085 40.800 0.213 0.000 0.971 273 D HN 0.234 nan 8.370 nan 0.000 0.453 274 T N 0.064 114.714 114.554 0.160 0.000 2.699 274 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 274 T C 2.104 176.812 174.700 0.013 0.000 1.036 274 T CA 0.859 63.038 62.100 0.131 0.000 1.147 274 T CB -0.359 68.625 68.868 0.194 0.000 0.862 274 T HN -0.023 nan 8.240 nan 0.000 0.446 275 V N 0.844 120.746 119.914 -0.020 0.000 2.346 275 V HA -0.016 4.104 4.120 -0.001 0.000 0.244 275 V C 2.334 178.361 176.094 -0.112 0.000 1.037 275 V CA 1.065 63.333 62.300 -0.053 0.000 1.029 275 V CB -0.537 31.261 31.823 -0.041 0.000 0.663 275 V HN 0.305 nan 8.190 nan 0.000 0.454 276 L N 2.072 123.167 121.223 -0.212 0.000 2.083 276 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 276 L C 2.076 178.851 176.870 -0.158 0.000 1.083 276 L CA 2.366 57.055 54.840 -0.252 0.000 0.752 276 L CB -0.628 41.148 42.059 -0.471 0.000 0.899 276 L HN 0.692 nan 8.230 nan 0.000 0.433 277 N N -0.802 117.820 118.700 -0.130 0.000 2.336 277 N HA 0.114 4.854 4.740 -0.001 0.000 0.189 277 N C 1.251 176.705 175.510 -0.093 0.000 1.113 277 N CA 0.667 53.654 53.050 -0.105 0.000 0.858 277 N CB -0.318 38.104 38.487 -0.110 0.000 0.970 277 N HN 0.247 nan 8.380 nan 0.000 0.471 278 G N 0.453 109.207 108.800 -0.077 0.000 2.283 278 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.280 278 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.280 278 G C -0.121 174.739 174.900 -0.067 0.000 1.029 278 G CA 0.290 45.355 45.100 -0.058 0.000 0.840 278 G HN 0.465 nan 8.290 nan 0.000 0.505 279 I N -0.287 120.226 120.570 -0.095 0.000 2.696 279 I HA 0.252 4.422 4.170 -0.001 0.000 0.284 279 I C 0.779 176.858 176.117 -0.063 0.000 1.129 279 I CA 0.265 61.483 61.300 -0.137 0.000 1.410 279 I CB 0.793 38.606 38.000 -0.312 0.000 1.399 279 I HN 0.044 nan 8.210 nan 0.000 0.579 280 K N 6.604 126.973 120.400 -0.052 0.000 2.270 280 K HA 0.641 4.960 4.320 -0.001 0.000 0.255 280 K C -1.085 175.531 176.600 0.026 0.000 0.936 280 K CA -0.576 55.709 56.287 -0.004 0.000 0.809 280 K CB 2.300 34.797 32.500 -0.005 0.000 1.131 280 K HN 0.428 nan 8.250 nan 0.000 0.427 281 I N 4.698 125.305 120.570 0.062 0.000 2.382 281 I HA 0.383 4.553 4.170 -0.001 0.000 0.285 281 I C -0.633 175.509 176.117 0.042 0.000 1.007 281 I CA -0.618 60.741 61.300 0.098 0.000 1.142 281 I CB 0.942 39.037 38.000 0.158 0.000 1.289 281 I HN 0.394 nan 8.210 nan 0.000 0.453 282 I N 4.912 125.500 120.570 0.029 0.000 2.509 282 I HA 0.543 4.712 4.170 -0.001 0.000 0.293 282 I C 0.437 176.543 176.117 -0.019 0.000 1.020 282 I CA -0.668 60.631 61.300 -0.002 0.000 1.088 282 I CB 2.179 40.176 38.000 -0.006 0.000 1.267 282 I HN 0.545 nan 8.210 nan 0.000 0.430 283 G N 2.412 111.187 108.800 -0.042 0.000 2.371 283 G HA2 0.560 4.519 3.960 -0.001 0.000 0.326 283 G HA3 0.560 4.519 3.960 -0.001 0.000 0.326 283 G C -1.016 173.848 174.900 -0.061 0.000 1.127 283 G CA -0.320 44.743 45.100 -0.062 0.000 0.885 283 G HN 0.492 nan 8.290 nan 0.000 0.477 284 S N 0.996 116.658 115.700 -0.063 0.000 2.572 284 S HA 0.647 5.116 4.470 -0.001 0.000 0.274 284 S C -1.469 173.090 174.600 -0.068 0.000 1.150 284 S CA -0.643 57.520 58.200 -0.062 0.000 0.944 284 S CB 1.264 64.431 63.200 -0.055 0.000 1.071 284 S HN 0.463 nan 8.310 nan 0.000 0.479 285 I N 5.327 125.857 120.570 -0.067 0.000 2.686 285 I HA 0.515 4.685 4.170 -0.001 0.000 0.295 285 I C 0.728 176.824 176.117 -0.036 0.000 1.114 285 I CA -0.126 61.129 61.300 -0.075 0.000 1.038 285 I CB 1.361 39.286 38.000 -0.126 0.000 1.238 285 I HN 1.014 nan 8.210 nan 0.000 0.420 286 V N 4.167 124.066 119.914 -0.024 0.000 0.691 286 V HA -0.030 4.089 4.120 -0.001 0.000 0.092 286 V C 0.075 176.195 176.094 0.043 0.000 0.769 286 V CA 0.426 62.750 62.300 0.040 0.000 3.097 286 V CB -1.971 29.921 31.823 0.115 0.000 0.181 286 V HN 1.921 nan 8.190 nan 0.000 0.064 287 G N -1.832 107.017 108.800 0.082 0.000 2.451 287 G HA2 0.732 4.691 3.960 -0.001 0.000 0.292 287 G HA3 0.732 4.691 3.960 -0.001 0.000 0.292 287 G C -0.585 174.372 174.900 0.094 0.000 1.427 287 G CA 0.379 45.516 45.100 0.063 0.000 0.792 287 G HN 2.458 nan 8.290 nan 0.000 0.498 288 T N -1.704 112.897 114.554 0.078 0.000 2.698 288 T HA 0.296 4.646 4.350 -0.001 0.000 0.295 288 T C 1.523 176.279 174.700 0.093 0.000 1.007 288 T CA 0.025 62.181 62.100 0.093 0.000 0.980 288 T CB 1.149 70.060 68.868 0.072 0.000 1.036 288 T HN 0.572 nan 8.240 nan 0.000 0.526 289 R N 0.001 120.557 120.500 0.093 0.000 2.096 289 R HA -0.037 4.302 4.340 -0.001 0.000 0.235 289 R C 2.574 178.900 176.300 0.044 0.000 1.127 289 R CA 0.941 57.083 56.100 0.070 0.000 0.968 289 R CB -0.188 30.137 30.300 0.042 0.000 0.861 289 R HN 0.455 nan 8.270 nan 0.000 0.440 290 K N 0.956 121.383 120.400 0.045 0.000 2.025 290 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 290 K C 1.427 178.077 176.600 0.085 0.000 1.049 290 K CA 1.529 57.845 56.287 0.048 0.000 0.933 290 K CB -0.263 32.264 32.500 0.044 0.000 0.714 290 K HN 0.114 nan 8.250 nan 0.000 0.438 291 D N 0.833 121.298 120.400 0.108 0.000 2.123 291 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 291 D C 1.881 178.282 176.300 0.169 0.000 0.992 291 D CA 0.692 54.810 54.000 0.197 0.000 0.833 291 D CB -0.186 40.692 40.800 0.129 0.000 0.954 291 D HN 0.074 nan 8.370 nan 0.000 0.455 292 L N 1.100 122.358 121.223 0.059 0.000 2.056 292 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 292 L C 2.118 178.930 176.870 -0.096 0.000 1.078 292 L CA 1.647 56.456 54.840 -0.052 0.000 0.749 292 L CB -0.721 41.276 42.059 -0.104 0.000 0.901 292 L HN -0.014 nan 8.230 nan 0.000 0.433 293 Q N -0.635 119.137 119.800 -0.045 0.000 2.084 293 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 293 Q C 2.109 178.075 176.000 -0.057 0.000 0.978 293 Q CA 1.990 57.764 55.803 -0.049 0.000 0.844 293 Q CB -0.137 28.591 28.738 -0.016 0.000 0.898 293 Q HN 0.629 nan 8.270 nan 0.000 0.426 294 E N 0.439 120.626 120.200 -0.023 0.000 2.072 294 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 294 E C 1.961 178.468 176.600 -0.155 0.000 0.985 294 E CA 0.943 57.307 56.400 -0.060 0.000 0.801 294 E CB -0.103 29.680 29.700 0.138 0.000 0.750 294 E HN 0.350 nan 8.360 nan 0.000 0.452 295 A N 0.868 123.541 122.820 -0.245 0.000 1.933 295 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 295 A C 2.146 179.778 177.584 0.081 0.000 1.175 295 A CA 1.043 52.949 52.037 -0.218 0.000 0.628 295 A CB -0.566 18.303 19.000 -0.218 0.000 0.814 295 A HN 0.148 nan 8.150 nan 0.000 0.444 296 L N -1.268 119.939 121.223 -0.027 0.000 2.093 296 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 296 L C 2.812 179.674 176.870 -0.013 0.000 1.085 296 L CA 1.457 56.285 54.840 -0.020 0.000 0.755 296 L CB -0.352 41.658 42.059 -0.081 0.000 0.904 296 L HN 0.392 nan 8.230 nan 0.000 0.435 297 Q N -0.147 119.611 119.800 -0.070 0.000 2.124 297 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 297 Q C 1.964 177.866 176.000 -0.163 0.000 0.977 297 Q CA 1.873 57.586 55.803 -0.149 0.000 0.850 297 Q CB -0.285 28.301 28.738 -0.254 0.000 0.901 297 Q HN 0.363 nan 8.270 nan 0.000 0.429 298 F N -0.357 119.543 119.950 -0.085 0.000 2.171 298 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 298 F C 2.177 177.906 175.800 -0.119 0.000 1.090 298 F CA 1.088 59.032 58.000 -0.093 0.000 1.293 298 F CB -0.707 38.249 39.000 -0.074 0.000 1.013 298 F HN 0.173 nan 8.300 nan 0.000 0.486 299 A N -0.104 122.764 122.820 0.079 0.000 1.873 299 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 299 A C 2.394 179.974 177.584 -0.007 0.000 1.186 299 A CA 1.537 53.578 52.037 0.007 0.000 0.616 299 A CB -1.313 17.701 19.000 0.025 0.000 0.823 299 A HN 0.276 nan 8.150 nan 0.000 0.442 300 A N -0.588 122.222 122.820 -0.016 0.000 2.019 300 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 300 A C 1.813 179.374 177.584 -0.039 0.000 1.164 300 A CA 1.738 53.756 52.037 -0.032 0.000 0.644 300 A CB -0.405 18.568 19.000 -0.045 0.000 0.805 300 A HN 0.618 nan 8.150 nan 0.000 0.449 301 E N -1.721 118.453 120.200 -0.044 0.000 2.489 301 E HA 0.270 4.619 4.350 -0.001 0.000 0.193 301 E C 1.044 177.631 176.600 -0.020 0.000 1.057 301 E CA 0.371 56.745 56.400 -0.043 0.000 0.866 301 E CB -0.091 29.568 29.700 -0.069 0.000 0.916 301 E HN 0.705 nan 8.360 nan 0.000 0.500 302 G N 1.533 110.323 108.800 -0.017 0.000 2.147 302 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.244 302 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.244 302 G C 0.743 175.632 174.900 -0.019 0.000 1.005 302 G CA 0.675 45.764 45.100 -0.018 0.000 0.713 302 G HN 0.275 nan 8.290 nan 0.000 0.515 303 K N -1.099 119.295 120.400 -0.010 0.000 2.379 303 K HA 0.413 4.733 4.320 -0.001 0.000 0.194 303 K C 0.480 177.006 176.600 -0.124 0.000 1.031 303 K CA 0.724 56.998 56.287 -0.022 0.000 1.037 303 K CB 1.012 33.560 32.500 0.081 0.000 0.824 303 K HN 0.302 nan 8.250 nan 0.000 0.516 304 V N 1.574 121.391 119.914 -0.162 0.000 2.733 304 V HA 0.296 4.416 4.120 -0.001 0.000 0.306 304 V C -1.141 174.861 176.094 -0.152 0.000 1.084 304 V CA -1.015 61.119 62.300 -0.277 0.000 0.905 304 V CB 2.037 33.481 31.823 -0.631 0.000 1.010 304 V HN 0.026 nan 8.190 nan 0.000 0.424 305 K N 1.832 122.166 120.400 -0.110 0.000 2.468 305 K HA 0.703 5.023 4.320 -0.001 0.000 0.252 305 K C -0.991 175.616 176.600 0.012 0.000 0.932 305 K CA -0.691 55.578 56.287 -0.030 0.000 0.794 305 K CB 2.542 35.040 32.500 -0.004 0.000 1.241 305 K HN 0.668 nan 8.250 nan 0.000 0.428 306 T N 2.308 116.900 114.554 0.063 0.000 2.837 306 T HA 0.394 4.744 4.350 -0.001 0.000 0.285 306 T C 0.380 175.213 174.700 0.222 0.000 0.984 306 T CA -0.624 61.580 62.100 0.172 0.000 1.049 306 T CB 0.556 69.509 68.868 0.140 0.000 0.947 306 T HN 0.352 nan 8.240 nan 0.000 0.472 307 I N 4.520 125.303 120.570 0.355 0.000 2.406 307 I HA 0.274 4.443 4.170 -0.001 0.000 0.293 307 I C 0.045 176.208 176.117 0.077 0.000 1.101 307 I CA -0.236 61.123 61.300 0.099 0.000 1.334 307 I CB -0.055 37.883 38.000 -0.104 0.000 1.421 307 I HN 0.560 nan 8.210 nan 0.000 0.513 308 I N 4.763 125.368 120.570 0.059 0.000 2.785 308 I HA 0.559 4.729 4.170 -0.001 0.000 0.302 308 I C -0.710 175.419 176.117 0.019 0.000 1.069 308 I CA -0.436 60.893 61.300 0.047 0.000 1.045 308 I CB 2.153 40.191 38.000 0.064 0.000 1.236 308 I HN 0.554 nan 8.210 nan 0.000 0.429 309 E N 4.815 125.020 120.200 0.008 0.000 2.191 309 E HA 0.598 4.947 4.350 -0.001 0.000 0.263 309 E C -1.778 174.813 176.600 -0.016 0.000 0.881 309 E CA -0.865 55.531 56.400 -0.007 0.000 0.757 309 E CB 1.899 31.590 29.700 -0.014 0.000 1.147 309 E HN 0.649 nan 8.360 nan 0.000 0.414 310 V N 4.594 124.497 119.914 -0.018 0.000 2.509 310 V HA 0.332 4.451 4.120 -0.001 0.000 0.284 310 V C -0.108 175.957 176.094 -0.048 0.000 1.047 310 V CA -0.447 61.835 62.300 -0.030 0.000 0.952 310 V CB 1.340 33.151 31.823 -0.020 0.000 0.988 310 V HN 0.712 nan 8.190 nan 0.000 0.469 311 Q N 4.620 124.377 119.800 -0.072 0.000 2.416 311 Q HA 0.480 4.819 4.340 -0.001 0.000 0.281 311 Q C -2.821 173.112 176.000 -0.112 0.000 1.067 311 Q CA -1.867 53.884 55.803 -0.087 0.000 0.809 311 Q CB 2.864 31.541 28.738 -0.101 0.000 1.418 311 Q HN 0.407 nan 8.270 nan 0.000 0.411 312 P HA 0.064 nan 4.420 nan 0.000 0.274 312 P C 0.820 178.026 177.300 -0.157 0.000 1.231 312 P CA -0.453 62.577 63.100 -0.116 0.000 0.790 312 P CB 1.067 32.714 31.700 -0.089 0.000 0.951 313 L N 2.632 123.753 121.223 -0.170 0.000 2.051 313 L HA -0.253 4.086 4.340 -0.001 0.000 0.214 313 L C 2.021 178.779 176.870 -0.187 0.000 1.076 313 L CA 2.211 56.924 54.840 -0.212 0.000 0.758 313 L CB -1.480 40.478 42.059 -0.169 0.000 0.890 313 L HN 0.279 nan 8.230 nan 0.000 0.433 314 E N 0.022 120.144 120.200 -0.130 0.000 2.219 314 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 314 E C 1.759 178.289 176.600 -0.115 0.000 0.998 314 E CA 1.387 57.725 56.400 -0.104 0.000 0.818 314 E CB -0.281 29.374 29.700 -0.075 0.000 0.741 314 E HN 0.521 nan 8.360 nan 0.000 0.477 315 K N 0.063 120.382 120.400 -0.135 0.000 2.476 315 K HA 0.082 4.402 4.320 -0.001 0.000 0.196 315 K C 1.392 177.874 176.600 -0.196 0.000 1.025 315 K CA -0.174 56.033 56.287 -0.133 0.000 1.138 315 K CB 0.112 32.545 32.500 -0.111 0.000 0.860 315 K HN 0.063 nan 8.250 nan 0.000 0.515 316 I N 2.380 122.789 120.570 -0.269 0.000 2.151 316 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 316 I C 1.398 177.235 176.117 -0.466 0.000 1.080 316 I CA 1.749 62.780 61.300 -0.447 0.000 1.339 316 I CB -0.183 37.517 38.000 -0.500 0.000 1.039 316 I HN 0.236 nan 8.210 nan 0.000 0.409 317 N N 0.527 119.083 118.700 -0.239 0.000 2.289 317 N HA -0.181 4.559 4.740 -0.001 0.000 0.184 317 N C 1.721 177.222 175.510 -0.015 0.000 1.016 317 N CA 1.443 54.449 53.050 -0.073 0.000 0.872 317 N CB -0.239 38.254 38.487 0.010 0.000 0.973 317 N HN 0.610 nan 8.380 nan 0.000 0.433 318 E N 0.313 120.478 120.200 -0.059 0.000 2.158 318 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 318 E C 1.955 178.543 176.600 -0.020 0.000 0.982 318 E CA 0.340 56.726 56.400 -0.023 0.000 0.823 318 E CB 0.235 29.913 29.700 -0.036 0.000 0.766 318 E HN 0.065 nan 8.360 nan 0.000 0.468 319 V N 1.012 120.874 119.914 -0.087 0.000 2.307 319 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 319 V C 1.960 178.093 176.094 0.065 0.000 1.045 319 V CA 1.445 63.704 62.300 -0.068 0.000 1.024 319 V CB -0.467 31.250 31.823 -0.177 0.000 0.651 319 V HN 0.199 nan 8.190 nan 0.000 0.449 320 F N 0.485 120.412 119.950 -0.038 0.000 2.126 320 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 320 F C 2.450 178.237 175.800 -0.022 0.000 1.096 320 F CA 1.223 59.195 58.000 -0.047 0.000 1.255 320 F CB -1.007 37.975 39.000 -0.031 0.000 0.997 320 F HN 0.250 nan 8.300 nan 0.000 0.479 321 D N -0.120 120.399 120.400 0.199 0.000 2.104 321 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 321 D C 2.401 178.753 176.300 0.086 0.000 0.994 321 D CA 1.104 55.177 54.000 0.122 0.000 0.830 321 D CB -0.100 40.753 40.800 0.088 0.000 0.959 321 D HN 0.247 nan 8.370 nan 0.000 0.452 322 R N -0.159 120.382 120.500 0.068 0.000 2.152 322 R HA -0.052 4.288 4.340 -0.001 0.000 0.232 322 R C 2.331 178.665 176.300 0.057 0.000 1.117 322 R CA 0.659 56.788 56.100 0.049 0.000 0.981 322 R CB -0.157 30.160 30.300 0.028 0.000 0.870 322 R HN 0.219 nan 8.270 nan 0.000 0.451 323 M N 0.474 120.114 119.600 0.068 0.000 2.099 323 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 323 M C 1.890 178.239 176.300 0.082 0.000 1.067 323 M CA 1.586 56.919 55.300 0.055 0.000 1.124 323 M CB 0.072 32.681 32.600 0.014 0.000 1.353 323 M HN 0.113 nan 8.290 nan 0.000 0.410 324 L N -0.171 121.093 121.223 0.067 0.000 2.131 324 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 324 L C 1.717 178.631 176.870 0.074 0.000 1.092 324 L CA 1.323 56.205 54.840 0.070 0.000 0.759 324 L CB -0.479 41.624 42.059 0.075 0.000 0.903 324 L HN 0.260 nan 8.230 nan 0.000 0.435 325 K N -0.026 120.414 120.400 0.068 0.000 2.458 325 K HA 0.167 4.486 4.320 -0.001 0.000 0.194 325 K C 1.044 177.679 176.600 0.058 0.000 1.024 325 K CA 0.501 56.823 56.287 0.057 0.000 1.108 325 K CB 0.231 32.759 32.500 0.048 0.000 0.846 325 K HN 0.313 nan 8.250 nan 0.000 0.518 326 G N 2.513 111.357 108.800 0.074 0.000 2.305 326 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.287 326 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.287 326 G C 0.148 175.081 174.900 0.056 0.000 1.036 326 G CA 0.253 45.400 45.100 0.077 0.000 0.887 326 G HN 0.491 nan 8.290 nan 0.000 0.505 327 Q N -0.940 118.889 119.800 0.048 0.000 2.217 327 Q HA 0.429 4.768 4.340 -0.001 0.000 0.226 327 Q C 0.595 176.610 176.000 0.026 0.000 0.875 327 Q CA 0.153 55.976 55.803 0.033 0.000 0.974 327 Q CB 0.607 29.362 28.738 0.028 0.000 1.079 327 Q HN 0.674 nan 8.270 nan 0.000 0.463 328 I N 1.143 121.733 120.570 0.034 0.000 2.418 328 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 328 I C -0.546 175.584 176.117 0.022 0.000 1.008 328 I CA -0.779 60.536 61.300 0.024 0.000 1.104 328 I CB 1.543 39.557 38.000 0.024 0.000 1.264 328 I HN 0.026 nan 8.210 nan 0.000 0.438 329 N N 5.762 124.460 118.700 -0.003 0.000 2.485 329 N HA 0.524 5.264 4.740 -0.001 0.000 0.243 329 N C 0.349 175.822 175.510 -0.061 0.000 0.987 329 N CA 0.396 53.429 53.050 -0.029 0.000 0.940 329 N CB 1.872 40.336 38.487 -0.039 0.000 1.122 329 N HN 1.009 nan 8.380 nan 0.000 0.509 330 G N 2.011 110.764 108.800 -0.078 0.000 2.445 330 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.212 330 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.212 330 G C -1.036 173.890 174.900 0.043 0.000 1.217 330 G CA -0.743 44.294 45.100 -0.105 0.000 1.002 330 G HN 0.454 nan 8.290 nan 0.000 0.574 331 R N -0.766 119.779 120.500 0.075 0.000 2.740 331 R HA 0.724 5.064 4.340 -0.001 0.000 0.282 331 R C -0.513 175.812 176.300 0.042 0.000 0.969 331 R CA -0.697 55.455 56.100 0.087 0.000 0.918 331 R CB 1.687 32.071 30.300 0.140 0.000 1.175 331 R HN 0.639 nan 8.270 nan 0.000 0.464 332 V N 2.132 122.058 119.914 0.020 0.000 2.483 332 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 332 V C -0.212 175.874 176.094 -0.013 0.000 1.035 332 V CA -0.757 61.537 62.300 -0.010 0.000 0.896 332 V CB 2.102 33.901 31.823 -0.039 0.000 0.986 332 V HN 0.391 nan 8.190 nan 0.000 0.447 333 V N 5.834 125.733 119.914 -0.025 0.000 2.531 333 V HA 0.478 4.598 4.120 -0.001 0.000 0.301 333 V C -0.255 175.790 176.094 -0.081 0.000 1.034 333 V CA -0.588 61.693 62.300 -0.031 0.000 0.865 333 V CB 1.837 33.664 31.823 0.008 0.000 0.995 333 V HN 0.631 nan 8.190 nan 0.000 0.424 334 L N 3.228 124.371 121.223 -0.134 0.000 2.350 334 L HA 0.548 4.888 4.340 -0.001 0.000 0.275 334 L C 0.474 177.259 176.870 -0.142 0.000 1.099 334 L CA 0.002 54.729 54.840 -0.188 0.000 0.808 334 L CB 1.572 43.429 42.059 -0.336 0.000 1.149 334 L HN 0.671 nan 8.230 nan 0.000 0.442 335 T N 2.893 117.369 114.554 -0.130 0.000 2.794 335 T HA 0.340 4.690 4.350 -0.001 0.000 0.280 335 T C 0.796 175.420 174.700 -0.126 0.000 0.987 335 T CA -0.634 61.401 62.100 -0.108 0.000 0.993 335 T CB 0.770 69.592 68.868 -0.077 0.000 0.939 335 T HN 0.396 nan 8.240 nan 0.000 0.449 336 L N 2.755 123.897 121.223 -0.136 0.000 2.529 336 L HA 0.334 4.673 4.340 -0.001 0.000 0.223 336 L C 0.847 177.647 176.870 -0.118 0.000 1.113 336 L CA 0.588 55.346 54.840 -0.136 0.000 0.861 336 L CB -0.362 41.601 42.059 -0.160 0.000 1.012 336 L HN 0.652 nan 8.230 nan 0.000 0.461 337 E N 0.374 120.509 120.200 -0.108 0.000 2.134 337 E HA 0.112 4.462 4.350 -0.001 0.000 0.278 337 E C 0.565 177.126 176.600 -0.064 0.000 0.959 337 E CA -0.221 56.128 56.400 -0.085 0.000 0.783 337 E CB 1.128 30.779 29.700 -0.081 0.000 1.095 337 E HN 0.127 nan 8.360 nan 0.000 0.399 338 D N 3.545 123.912 120.400 -0.055 0.000 2.154 338 D HA -0.173 4.467 4.640 -0.001 0.000 0.190 338 D C 0.420 176.698 176.300 -0.037 0.000 1.003 338 D CA 1.439 55.412 54.000 -0.045 0.000 0.849 338 D CB 0.125 40.904 40.800 -0.036 0.000 0.942 338 D HN 0.190 nan 8.370 nan 0.000 0.446 339 K N 0.000 120.381 120.400 -0.031 0.000 2.780 339 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 339 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 339 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543