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 1a80_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVPSIVLNDG NSIPQLGYGV FKVPPADTQR AVEEALEVGY RHIDTAAIYG DATA SEQUENCE NEEGVGAAIA ASGIARDDLF ITTKLWNDRH DGDEPAAAIA ESLAKLALDQ DATA SEQUENCE VDLYLVHWPT PAADNYVHAW EKMIELRAAG LTRSIGVSNH LVPHLERIVA DATA SEQUENCE ATGVVPAVNQ IELHPAYQQR EITDWAAAHD VKIESWGPLG QGKYDLFGAE DATA SEQUENCE PVTAAAAAHG KTPAQAVLRW HLQKGFVVFP KSVRRERLEE NLDVFDFDLT DATA SEQUENCE DTEIAAIDAM DPGDGSGRVS AHPDEVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.398 174.700 -0.503 0.000 1.109 2 T CA 0.000 61.886 62.100 -0.356 0.000 1.349 2 T CB 0.000 68.752 68.868 -0.194 0.000 0.612 3 V N 1.825 121.110 119.914 -1.048 0.000 3.585 3 V HA -0.059 4.386 4.120 0.542 0.000 0.489 3 V C -2.406 173.445 176.094 -0.405 0.000 0.682 3 V CA -0.133 61.685 62.300 -0.804 0.000 2.013 3 V CB -1.232 30.397 31.823 -0.323 0.000 2.442 3 V HN 0.569 nan 8.190 nan 0.000 0.504 4 P HA 0.567 nan 4.420 nan 0.000 0.279 4 P C -0.341 176.923 177.300 -0.060 0.000 1.252 4 P CA -0.174 62.845 63.100 -0.136 0.000 0.811 4 P CB 1.493 33.156 31.700 -0.062 0.000 1.035 5 S N 1.434 117.111 115.700 -0.039 0.000 2.472 5 S HA 0.692 5.487 4.470 0.542 0.000 0.303 5 S C 0.293 174.887 174.600 -0.010 0.000 1.099 5 S CA -0.900 57.287 58.200 -0.022 0.000 1.077 5 S CB 0.565 63.754 63.200 -0.020 0.000 1.031 5 S HN 0.412 nan 8.310 nan 0.000 0.487 6 I N 0.424 120.988 120.570 -0.009 0.000 2.437 6 I HA 0.589 5.085 4.170 0.542 0.000 0.298 6 I C -0.647 175.474 176.117 0.007 0.000 0.984 6 I CA -1.258 60.045 61.300 0.004 0.000 1.214 6 I CB 1.376 39.388 38.000 0.020 0.000 1.365 6 I HN 0.346 nan 8.210 nan 0.000 0.469 7 V N 6.616 126.540 119.914 0.017 0.000 2.455 7 V HA 0.244 4.690 4.120 0.542 0.000 0.273 7 V C 0.658 176.775 176.094 0.037 0.000 1.045 7 V CA -0.280 62.037 62.300 0.027 0.000 0.976 7 V CB 0.751 32.587 31.823 0.021 0.000 0.993 7 V HN 0.540 nan 8.190 nan 0.000 0.475 8 L N 4.319 125.574 121.223 0.053 0.000 2.439 8 L HA 0.340 5.005 4.340 0.542 0.000 0.259 8 L C 1.656 178.563 176.870 0.062 0.000 1.129 8 L CA -0.712 54.167 54.840 0.066 0.000 0.803 8 L CB 0.622 42.736 42.059 0.091 0.000 1.161 8 L HN 0.770 nan 8.230 nan 0.000 0.462 9 N N 0.595 119.337 118.700 0.069 0.000 2.258 9 N HA -0.245 4.821 4.740 0.542 0.000 0.187 9 N C 0.811 176.358 175.510 0.062 0.000 1.012 9 N CA 1.568 54.655 53.050 0.063 0.000 0.870 9 N CB -0.649 37.881 38.487 0.072 0.000 0.977 9 N HN 0.712 nan 8.380 nan 0.000 0.434 10 D N -2.233 118.210 120.400 0.070 0.000 2.340 10 D HA 0.161 5.126 4.640 0.542 0.000 0.220 10 D C 1.251 177.579 176.300 0.048 0.000 1.039 10 D CA 0.520 54.556 54.000 0.060 0.000 0.866 10 D CB -0.489 40.351 40.800 0.067 0.000 0.913 10 D HN 0.411 nan 8.370 nan 0.000 0.523 11 G N 0.020 108.849 108.800 0.048 0.000 2.157 11 G HA2 -0.282 4.004 3.960 0.542 0.000 0.239 11 G HA3 -0.282 4.004 3.960 0.542 0.000 0.239 11 G C 0.005 174.934 174.900 0.048 0.000 0.982 11 G CA -0.015 45.109 45.100 0.039 0.000 0.650 11 G HN 0.592 nan 8.290 nan 0.000 0.527 12 N N 0.410 119.150 118.700 0.068 0.000 2.492 12 N HA 0.675 5.740 4.740 0.542 0.000 0.289 12 N C -0.146 175.429 175.510 0.108 0.000 1.133 12 N CA 0.083 53.191 53.050 0.096 0.000 0.961 12 N CB 1.352 39.913 38.487 0.124 0.000 1.186 12 N HN 0.104 nan 8.380 nan 0.000 0.493 13 S N 1.525 117.302 115.700 0.127 0.000 2.501 13 S HA 0.587 5.383 4.470 0.542 0.000 0.301 13 S C -0.429 174.208 174.600 0.062 0.000 1.096 13 S CA -0.691 57.557 58.200 0.079 0.000 1.063 13 S CB 0.772 64.005 63.200 0.054 0.000 1.042 13 S HN 0.549 nan 8.310 nan 0.000 0.494 14 I N 3.226 123.717 120.570 -0.132 0.000 2.582 14 I HA 0.451 4.946 4.170 0.542 0.000 0.292 14 I C -2.752 173.215 176.117 -0.251 0.000 1.066 14 I CA -2.977 58.004 61.300 -0.532 0.000 1.053 14 I CB 2.608 40.134 38.000 -0.791 0.000 1.241 14 I HN 0.359 nan 8.210 nan 0.000 0.421 15 P HA 0.119 nan 4.420 nan 0.000 0.276 15 P C -0.166 177.222 177.300 0.145 0.000 1.253 15 P CA 0.053 63.162 63.100 0.016 0.000 0.766 15 P CB 0.910 32.668 31.700 0.096 0.000 0.845 16 Q N 2.383 122.252 119.800 0.115 0.000 2.234 16 Q HA -0.122 4.543 4.340 0.542 0.000 0.206 16 Q C 0.120 176.261 176.000 0.234 0.000 0.980 16 Q CA 1.143 57.048 55.803 0.170 0.000 0.869 16 Q CB -0.007 28.824 28.738 0.154 0.000 0.912 16 Q HN 0.356 nan 8.270 nan 0.000 0.436 17 L N -0.724 120.657 121.223 0.263 0.000 2.381 17 L HA 0.695 5.361 4.340 0.542 0.000 0.268 17 L C -0.404 176.631 176.870 0.273 0.000 0.997 17 L CA -0.162 54.857 54.840 0.298 0.000 0.818 17 L CB 2.124 44.437 42.059 0.424 0.000 1.310 17 L HN 0.004 nan 8.230 nan 0.000 0.416 18 G N 1.903 110.838 108.800 0.226 0.000 2.911 18 G HA2 0.392 4.678 3.960 0.542 0.000 0.299 18 G HA3 0.392 4.678 3.960 0.542 0.000 0.299 18 G C -2.335 172.712 174.900 0.246 0.000 1.283 18 G CA -0.415 44.780 45.100 0.159 0.000 0.805 18 G HN 0.507 nan 8.290 nan 0.000 0.548 19 Y N 0.305 120.567 120.300 -0.063 0.000 2.361 19 Y HA 0.648 5.522 4.550 0.540 0.000 0.337 19 Y C 0.224 176.129 175.900 0.008 0.000 0.965 19 Y CA -0.834 57.157 58.100 -0.181 0.000 1.091 19 Y CB 1.777 39.952 38.460 -0.475 0.000 1.182 19 Y HN 0.744 nan 8.280 nan 0.000 0.450 20 G N 2.947 111.557 108.800 -0.317 0.000 2.371 20 G HA2 0.474 4.760 3.960 0.542 0.000 0.326 20 G HA3 0.474 4.760 3.960 0.542 0.000 0.326 20 G C -0.211 174.391 174.900 -0.496 0.000 1.127 20 G CA -0.450 44.542 45.100 -0.180 0.000 0.885 20 G HN 0.998 nan 8.290 nan 0.000 0.477 21 V N 0.114 119.893 119.914 -0.225 0.000 3.214 21 V HA 0.370 4.815 4.120 0.542 0.000 0.330 21 V C 0.427 176.386 176.094 -0.225 0.000 1.403 21 V CA -0.709 61.461 62.300 -0.217 0.000 1.143 21 V CB -1.007 30.772 31.823 -0.074 0.000 1.098 21 V HN 0.470 nan 8.190 nan 0.000 0.463 22 F N 3.126 122.752 119.950 -0.541 0.000 2.578 22 F HA 0.422 5.273 4.527 0.540 0.000 0.376 22 F C 1.228 176.780 175.800 -0.414 0.000 1.085 22 F CA -0.104 57.392 58.000 -0.840 0.000 1.260 22 F CB 0.328 38.877 39.000 -0.752 0.000 1.095 22 F HN 0.214 nan 8.300 nan 0.000 0.573 23 K N 2.031 121.849 120.400 -0.969 0.000 3.548 23 K HA -0.133 4.512 4.320 0.542 0.000 0.296 23 K C -0.596 175.793 176.600 -0.352 0.000 1.324 23 K CA 0.872 56.707 56.287 -0.754 0.000 0.976 23 K CB -2.253 29.711 32.500 -0.894 0.000 1.294 23 K HN 0.358 nan 8.250 nan 0.000 0.464 24 V N 3.085 122.852 119.914 -0.246 0.000 2.432 24 V HA 0.173 4.618 4.120 0.542 0.000 0.271 24 V C -1.878 174.168 176.094 -0.081 0.000 1.046 24 V CA -1.337 60.891 62.300 -0.119 0.000 0.945 24 V CB 0.992 32.779 31.823 -0.061 0.000 0.992 24 V HN -0.039 nan 8.190 nan 0.000 0.471 25 P HA 0.099 nan 4.420 nan 0.000 0.265 25 P C -2.022 175.273 177.300 -0.007 0.000 1.187 25 P CA -1.113 61.966 63.100 -0.036 0.000 0.766 25 P CB 0.077 31.761 31.700 -0.028 0.000 0.820 26 P HA -0.211 nan 4.420 nan 0.000 0.216 26 P C 1.207 178.520 177.300 0.021 0.000 1.150 26 P CA 1.876 64.989 63.100 0.021 0.000 0.837 26 P CB -0.376 31.337 31.700 0.022 0.000 0.786 27 A N -0.078 122.750 122.820 0.013 0.000 1.969 27 A HA -0.165 4.480 4.320 0.542 0.000 0.218 27 A C 1.730 179.324 177.584 0.018 0.000 1.169 27 A CA 1.811 53.856 52.037 0.014 0.000 0.635 27 A CB -1.074 17.931 19.000 0.009 0.000 0.810 27 A HN 0.106 nan 8.150 nan 0.000 0.445 28 D N -1.120 119.290 120.400 0.017 0.000 2.339 28 D HA 0.024 4.989 4.640 0.542 0.000 0.217 28 D C 1.510 177.833 176.300 0.039 0.000 1.050 28 D CA 0.873 54.887 54.000 0.024 0.000 0.856 28 D CB -0.270 40.541 40.800 0.018 0.000 0.922 28 D HN 0.332 nan 8.370 nan 0.000 0.518 29 T N 0.868 115.447 114.554 0.041 0.000 2.737 29 T HA -0.238 4.437 4.350 0.542 0.000 0.269 29 T C 1.849 176.593 174.700 0.073 0.000 1.040 29 T CA 1.260 63.397 62.100 0.061 0.000 1.142 29 T CB -0.039 68.865 68.868 0.060 0.000 0.861 29 T HN 0.252 nan 8.240 nan 0.000 0.456 30 Q N 0.520 120.354 119.800 0.056 0.000 2.020 30 Q HA -0.182 4.484 4.340 0.542 0.000 0.202 30 Q C 2.509 178.542 176.000 0.055 0.000 0.982 30 Q CA 1.161 56.997 55.803 0.054 0.000 0.838 30 Q CB 0.054 28.817 28.738 0.041 0.000 0.899 30 Q HN 0.323 nan 8.270 nan 0.000 0.423 31 R N 0.330 120.858 120.500 0.046 0.000 2.073 31 R HA -0.098 4.567 4.340 0.542 0.000 0.234 31 R C 2.244 178.571 176.300 0.046 0.000 1.134 31 R CA 1.320 57.443 56.100 0.039 0.000 0.952 31 R CB -1.520 28.799 30.300 0.031 0.000 0.850 31 R HN 0.379 nan 8.270 nan 0.000 0.433 32 A N 1.238 124.100 122.820 0.070 0.000 1.903 32 A HA -0.151 4.494 4.320 0.542 0.000 0.219 32 A C 2.551 180.197 177.584 0.103 0.000 1.191 32 A CA 2.251 54.352 52.037 0.106 0.000 0.638 32 A CB -0.704 18.397 19.000 0.169 0.000 0.823 32 A HN 0.143 nan 8.150 nan 0.000 0.451 33 V N -0.525 119.475 119.914 0.142 0.000 2.591 33 V HA -0.173 4.272 4.120 0.542 0.000 0.249 33 V C 2.306 178.430 176.094 0.051 0.000 1.053 33 V CA 1.881 64.264 62.300 0.138 0.000 1.068 33 V CB -0.715 31.217 31.823 0.182 0.000 0.689 33 V HN 0.617 nan 8.190 nan 0.000 0.462 34 E N 0.133 120.359 120.200 0.044 0.000 2.051 34 E HA -0.240 4.436 4.350 0.542 0.000 0.192 34 E C 2.320 178.928 176.600 0.013 0.000 0.991 34 E CA 1.493 57.912 56.400 0.032 0.000 0.799 34 E CB -0.086 29.633 29.700 0.030 0.000 0.748 34 E HN 0.624 nan 8.360 nan 0.000 0.449 35 E N 0.022 120.219 120.200 -0.006 0.000 2.058 35 E HA -0.237 4.439 4.350 0.542 0.000 0.194 35 E C 2.066 178.641 176.600 -0.041 0.000 0.997 35 E CA 0.938 57.325 56.400 -0.022 0.000 0.801 35 E CB -0.118 29.566 29.700 -0.027 0.000 0.746 35 E HN 0.231 nan 8.360 nan 0.000 0.450 36 A N 0.916 123.646 122.820 -0.148 0.000 1.940 36 A HA -0.175 4.471 4.320 0.542 0.000 0.219 36 A C 2.168 179.809 177.584 0.096 0.000 1.176 36 A CA 1.105 53.034 52.037 -0.179 0.000 0.631 36 A CB -0.580 17.915 19.000 -0.840 0.000 0.814 36 A HN 0.155 nan 8.150 nan 0.000 0.446 37 L N -1.008 120.250 121.223 0.059 0.000 2.056 37 L HA -0.174 4.492 4.340 0.542 0.000 0.207 37 L C 2.667 179.577 176.870 0.066 0.000 1.078 37 L CA 1.695 56.591 54.840 0.093 0.000 0.749 37 L CB -0.464 41.641 42.059 0.076 0.000 0.901 37 L HN 0.568 nan 8.230 nan 0.000 0.433 38 E N 0.254 120.479 120.200 0.043 0.000 2.031 38 E HA -0.216 4.459 4.350 0.542 0.000 0.193 38 E C 2.259 178.874 176.600 0.025 0.000 0.994 38 E CA 1.694 58.112 56.400 0.029 0.000 0.800 38 E CB 0.060 29.772 29.700 0.020 0.000 0.752 38 E HN 0.223 nan 8.360 nan 0.000 0.447 39 V N -0.433 119.503 119.914 0.037 0.000 2.380 39 V HA -0.197 4.249 4.120 0.542 0.000 0.251 39 V C 1.835 177.911 176.094 -0.031 0.000 1.063 39 V CA 1.943 64.258 62.300 0.024 0.000 1.055 39 V CB -0.114 31.754 31.823 0.075 0.000 0.657 39 V HN 0.692 nan 8.190 nan 0.000 0.455 40 G N -3.364 105.424 108.800 -0.020 0.000 2.902 40 G HA2 -0.115 4.170 3.960 0.542 0.000 0.215 40 G HA3 -0.115 4.170 3.960 0.542 0.000 0.215 40 G C -0.160 174.686 174.900 -0.090 0.000 0.976 40 G CA -0.456 44.591 45.100 -0.088 0.000 0.794 40 G HN 0.352 nan 8.290 nan 0.000 0.557 41 Y N 1.200 121.516 120.300 0.028 0.000 2.411 41 Y HA 0.575 5.455 4.550 0.550 0.000 0.333 41 Y C 1.663 177.620 175.900 0.095 0.000 1.186 41 Y CA 0.059 58.200 58.100 0.070 0.000 1.381 41 Y CB 0.839 39.335 38.460 0.060 0.000 1.273 41 Y HN -0.064 nan 8.280 nan 0.000 0.546 42 R N 0.542 121.226 120.500 0.307 0.000 2.487 42 R HA 0.052 4.717 4.340 0.542 0.000 0.272 42 R C -0.618 175.876 176.300 0.322 0.000 0.928 42 R CA -0.037 56.211 56.100 0.246 0.000 1.077 42 R CB 0.058 30.456 30.300 0.165 0.000 1.265 42 R HN 0.765 nan 8.270 nan 0.000 0.537 43 H N 1.104 120.315 119.070 0.236 0.000 2.587 43 H HA 0.372 5.255 4.556 0.544 0.000 0.325 43 H C -0.726 174.713 175.328 0.185 0.000 1.012 43 H CA -0.626 55.543 56.048 0.201 0.000 1.213 43 H CB 0.820 30.642 29.762 0.100 0.000 1.431 43 H HN -0.204 nan 8.280 nan 0.000 0.492 44 I N 4.733 125.569 120.570 0.443 0.000 2.377 44 I HA 0.143 4.638 4.170 0.542 0.000 0.293 44 I C 0.006 176.241 176.117 0.197 0.000 0.987 44 I CA -0.486 60.979 61.300 0.274 0.000 1.185 44 I CB 1.417 39.548 38.000 0.218 0.000 1.341 44 I HN 0.749 nan 8.210 nan 0.000 0.455 45 D N 4.870 125.294 120.400 0.040 0.000 2.441 45 D HA 0.281 5.246 4.640 0.542 0.000 0.231 45 D C -0.596 175.765 176.300 0.101 0.000 1.073 45 D CA 0.082 54.056 54.000 -0.043 0.000 0.850 45 D CB 1.743 42.288 40.800 -0.423 0.000 1.062 45 D HN 0.593 nan 8.370 nan 0.000 0.524 46 T N 1.314 115.921 114.554 0.088 0.000 2.841 46 T HA 0.837 5.513 4.350 0.542 0.000 0.276 46 T C -1.447 173.110 174.700 -0.238 0.000 1.003 46 T CA -0.394 61.790 62.100 0.140 0.000 0.995 46 T CB 1.460 70.402 68.868 0.123 0.000 1.260 46 T HN 0.474 nan 8.240 nan 0.000 0.581 47 A N -0.165 122.306 122.820 -0.581 0.000 2.566 47 A HA 0.739 5.384 4.320 0.542 0.000 0.297 47 A C 0.794 178.125 177.584 -0.422 0.000 1.059 47 A CA 0.076 51.645 52.037 -0.781 0.000 0.691 47 A CB 0.577 18.621 19.000 -1.593 0.000 1.282 47 A HN 1.116 nan 8.150 nan 0.000 0.401 48 A N 1.133 123.851 122.820 -0.170 0.000 1.948 48 A HA -0.103 4.543 4.320 0.542 0.000 0.220 48 A C 1.738 179.246 177.584 -0.127 0.000 1.177 48 A CA 2.190 54.192 52.037 -0.059 0.000 0.636 48 A CB -0.554 18.482 19.000 0.060 0.000 0.815 48 A HN 1.540 nan 8.150 nan 0.000 0.449 49 I N -1.432 118.980 120.570 -0.262 0.000 2.756 49 I HA -0.144 4.352 4.170 0.542 0.000 0.262 49 I C 1.526 177.603 176.117 -0.066 0.000 1.225 49 I CA 0.880 61.941 61.300 -0.397 0.000 1.472 49 I CB -0.265 37.138 38.000 -0.994 0.000 1.094 49 I HN 0.400 nan 8.210 nan 0.000 0.454 50 Y N 1.126 121.396 120.300 -0.050 0.000 2.509 50 Y HA 0.239 5.114 4.550 0.542 0.000 0.293 50 Y C 2.220 178.118 175.900 -0.003 0.000 1.133 50 Y CA 0.044 58.160 58.100 0.027 0.000 1.283 50 Y CB -1.345 37.166 38.460 0.086 0.000 1.001 50 Y HN 0.271 nan 8.280 nan 0.000 0.555 51 G N 1.238 110.107 108.800 0.115 0.000 2.179 51 G HA2 -0.362 3.924 3.960 0.542 0.000 0.257 51 G HA3 -0.362 3.924 3.960 0.542 0.000 0.257 51 G C 0.327 175.269 174.900 0.070 0.000 1.010 51 G CA 0.668 45.803 45.100 0.058 0.000 0.736 51 G HN 0.563 nan 8.290 nan 0.000 0.513 52 N N -1.014 117.748 118.700 0.102 0.000 2.305 52 N HA 0.207 5.273 4.740 0.542 0.000 0.248 52 N C 0.854 176.412 175.510 0.081 0.000 1.290 52 N CA 0.365 53.468 53.050 0.088 0.000 0.873 52 N CB 0.183 38.729 38.487 0.098 0.000 1.261 52 N HN 0.359 nan 8.380 nan 0.000 0.504 53 E N 0.878 121.117 120.200 0.065 0.000 2.265 53 E HA -0.153 4.522 4.350 0.542 0.000 0.196 53 E C 0.933 177.560 176.600 0.044 0.000 0.996 53 E CA 1.040 57.471 56.400 0.052 0.000 0.832 53 E CB 0.090 29.810 29.700 0.034 0.000 0.756 53 E HN 0.556 nan 8.360 nan 0.000 0.491 54 E N -0.116 120.108 120.200 0.040 0.000 2.031 54 E HA -0.156 4.519 4.350 0.542 0.000 0.193 54 E C 2.230 178.853 176.600 0.038 0.000 0.994 54 E CA 1.030 57.450 56.400 0.033 0.000 0.800 54 E CB -0.229 29.488 29.700 0.028 0.000 0.752 54 E HN 0.338 nan 8.360 nan 0.000 0.447 55 G N 0.797 109.625 108.800 0.046 0.000 2.421 55 G HA2 -0.247 4.039 3.960 0.542 0.000 0.216 55 G HA3 -0.247 4.039 3.960 0.542 0.000 0.216 55 G C 1.753 176.690 174.900 0.061 0.000 1.171 55 G CA 0.802 45.933 45.100 0.051 0.000 0.775 55 G HN 0.128 nan 8.290 nan 0.000 0.543 56 V N 1.585 121.542 119.914 0.071 0.000 2.324 56 V HA -0.136 4.309 4.120 0.542 0.000 0.250 56 V C 3.113 179.244 176.094 0.062 0.000 1.060 56 V CA 2.201 64.549 62.300 0.080 0.000 1.042 56 V CB -1.011 30.863 31.823 0.085 0.000 0.650 56 V HN 0.458 nan 8.190 nan 0.000 0.450 57 G N -0.811 108.017 108.800 0.046 0.000 2.402 57 G HA2 -0.166 4.119 3.960 0.542 0.000 0.216 57 G HA3 -0.166 4.119 3.960 0.542 0.000 0.216 57 G C 1.782 176.701 174.900 0.031 0.000 1.162 57 G CA 0.974 46.093 45.100 0.032 0.000 0.777 57 G HN 0.613 nan 8.290 nan 0.000 0.539 58 A N 1.314 124.153 122.820 0.033 0.000 1.877 58 A HA 0.212 4.857 4.320 0.542 0.000 0.216 58 A C 2.841 180.445 177.584 0.033 0.000 1.186 58 A CA 2.410 54.464 52.037 0.029 0.000 0.620 58 A CB -0.924 18.094 19.000 0.029 0.000 0.822 58 A HN 0.810 nan 8.150 nan 0.000 0.443 59 A N -0.009 122.837 122.820 0.043 0.000 1.865 59 A HA -0.158 4.487 4.320 0.542 0.000 0.217 59 A C 2.152 179.763 177.584 0.046 0.000 1.191 59 A CA 1.687 53.753 52.037 0.049 0.000 0.623 59 A CB -0.720 18.319 19.000 0.066 0.000 0.826 59 A HN 0.502 nan 8.150 nan 0.000 0.444 60 I N -0.401 120.199 120.570 0.050 0.000 2.208 60 I HA -0.330 4.166 4.170 0.542 0.000 0.245 60 I C 2.951 179.088 176.117 0.033 0.000 1.097 60 I CA 1.135 62.463 61.300 0.046 0.000 1.363 60 I CB -0.279 37.747 38.000 0.043 0.000 1.051 60 I HN 0.405 nan 8.210 nan 0.000 0.413 61 A N 0.499 123.335 122.820 0.027 0.000 1.873 61 A HA -0.119 4.526 4.320 0.542 0.000 0.215 61 A C 2.543 180.139 177.584 0.020 0.000 1.186 61 A CA 1.647 53.696 52.037 0.020 0.000 0.616 61 A CB -0.832 18.177 19.000 0.016 0.000 0.823 61 A HN 0.421 nan 8.150 nan 0.000 0.442 62 A N 0.295 123.129 122.820 0.023 0.000 1.908 62 A HA 0.037 4.682 4.320 0.542 0.000 0.218 62 A C 1.866 179.463 177.584 0.022 0.000 1.181 62 A CA 1.525 53.575 52.037 0.022 0.000 0.627 62 A CB -1.180 17.835 19.000 0.024 0.000 0.818 62 A HN 1.018 nan 8.150 nan 0.000 0.445 63 S N -1.128 114.588 115.700 0.027 0.000 2.589 63 S HA 0.385 5.180 4.470 0.542 0.000 0.265 63 S C 1.033 175.647 174.600 0.024 0.000 1.342 63 S CA 0.028 58.245 58.200 0.028 0.000 1.005 63 S CB 1.201 64.423 63.200 0.037 0.000 0.909 63 S HN 0.718 nan 8.310 nan 0.000 0.555 64 G N 0.619 109.432 108.800 0.022 0.000 3.088 64 G HA2 0.270 4.556 3.960 0.542 0.000 0.217 64 G HA3 0.270 4.556 3.960 0.542 0.000 0.217 64 G C 0.283 175.194 174.900 0.019 0.000 1.159 64 G CA -0.521 44.590 45.100 0.018 0.000 0.760 64 G HN 0.719 nan 8.290 nan 0.000 0.550 65 I N 1.857 122.443 120.570 0.025 0.000 2.648 65 I HA 0.274 4.769 4.170 0.542 0.000 0.284 65 I C 1.089 177.220 176.117 0.023 0.000 1.153 65 I CA -0.501 60.815 61.300 0.027 0.000 1.426 65 I CB 0.964 38.987 38.000 0.038 0.000 1.381 65 I HN 0.058 nan 8.210 nan 0.000 0.571 66 A N 5.200 128.032 122.820 0.019 0.000 2.462 66 A HA 0.176 4.821 4.320 0.542 0.000 0.243 66 A C 1.416 179.009 177.584 0.015 0.000 1.076 66 A CA -0.370 51.675 52.037 0.013 0.000 0.773 66 A CB 0.355 19.361 19.000 0.011 0.000 1.010 66 A HN 0.843 nan 8.150 nan 0.000 0.493 67 R N 1.259 121.763 120.500 0.006 0.000 2.117 67 R HA -0.184 4.481 4.340 0.542 0.000 0.243 67 R C 1.235 177.536 176.300 0.001 0.000 1.143 67 R CA 2.450 58.550 56.100 -0.000 0.000 0.968 67 R CB -0.688 29.604 30.300 -0.015 0.000 0.863 67 R HN 0.897 nan 8.270 nan 0.000 0.444 68 D N 0.006 120.408 120.400 0.003 0.000 2.133 68 D HA -0.162 4.804 4.640 0.542 0.000 0.195 68 D C 0.799 177.117 176.300 0.029 0.000 0.997 68 D CA 1.696 55.701 54.000 0.008 0.000 0.840 68 D CB -0.199 40.605 40.800 0.008 0.000 0.947 68 D HN 0.339 nan 8.370 nan 0.000 0.452 69 D N -0.668 119.753 120.400 0.035 0.000 2.349 69 D HA 0.027 4.993 4.640 0.542 0.000 0.224 69 D C 0.393 176.741 176.300 0.081 0.000 1.029 69 D CA 0.173 54.204 54.000 0.052 0.000 0.879 69 D CB 0.331 41.156 40.800 0.041 0.000 0.906 69 D HN 0.298 nan 8.370 nan 0.000 0.528 70 L N -0.326 120.943 121.223 0.076 0.000 2.352 70 L HA 0.448 5.113 4.340 0.542 0.000 0.269 70 L C -0.609 176.338 176.870 0.128 0.000 1.034 70 L CA -0.955 53.949 54.840 0.106 0.000 0.806 70 L CB 1.441 43.544 42.059 0.074 0.000 1.244 70 L HN -0.242 nan 8.230 nan 0.000 0.447 71 F N 3.261 123.208 119.950 -0.004 0.000 2.716 71 F HA 0.491 5.346 4.527 0.547 0.000 0.354 71 F C -0.756 174.991 175.800 -0.088 0.000 1.168 71 F CA -0.620 57.327 58.000 -0.087 0.000 1.045 71 F CB 0.767 39.645 39.000 -0.203 0.000 1.311 71 F HN 0.072 nan 8.300 nan 0.000 0.477 72 I N 4.241 124.729 120.570 -0.136 0.000 2.353 72 I HA 0.392 4.888 4.170 0.542 0.000 0.293 72 I C 0.002 176.057 176.117 -0.104 0.000 0.992 72 I CA -0.268 61.005 61.300 -0.046 0.000 1.268 72 I CB 1.445 39.413 38.000 -0.055 0.000 1.387 72 I HN 0.430 nan 8.210 nan 0.000 0.478 73 T N 4.348 118.920 114.554 0.029 0.000 2.841 73 T HA 0.469 5.144 4.350 0.542 0.000 0.285 73 T C 0.007 174.719 174.700 0.021 0.000 0.991 73 T CA -0.344 61.776 62.100 0.035 0.000 0.966 73 T CB 2.268 71.175 68.868 0.065 0.000 0.962 73 T HN 0.724 nan 8.240 nan 0.000 0.438 74 T N 2.371 116.963 114.554 0.063 0.000 2.858 74 T HA 0.735 5.411 4.350 0.542 0.000 0.285 74 T C -1.515 173.176 174.700 -0.015 0.000 1.052 74 T CA -0.756 61.378 62.100 0.058 0.000 1.009 74 T CB 1.119 70.051 68.868 0.106 0.000 1.241 74 T HN 0.536 nan 8.240 nan 0.000 0.542 75 K N 0.979 121.316 120.400 -0.105 0.000 2.508 75 K HA 0.554 5.199 4.320 0.542 0.000 0.260 75 K C -1.600 174.899 176.600 -0.168 0.000 0.949 75 K CA -0.970 55.127 56.287 -0.317 0.000 0.834 75 K CB 2.105 34.365 32.500 -0.399 0.000 1.365 75 K HN 0.341 nan 8.250 nan 0.000 0.437 76 L N 2.930 123.949 121.223 -0.341 0.000 2.283 76 L HA 0.234 4.899 4.340 0.542 0.000 0.287 76 L C -0.372 176.680 176.870 0.305 0.000 1.073 76 L CA -0.036 54.787 54.840 -0.027 0.000 0.822 76 L CB 0.125 42.066 42.059 -0.196 0.000 1.186 76 L HN 0.619 nan 8.230 nan 0.000 0.436 77 W N 5.150 126.540 121.300 0.150 0.000 2.112 77 W HA -0.038 4.947 4.660 0.542 0.000 0.349 77 W C 0.804 177.454 176.519 0.218 0.000 1.289 77 W CA -0.655 56.790 57.345 0.168 0.000 1.256 77 W CB 0.787 30.304 29.460 0.096 0.000 1.148 77 W HN 0.688 nan 8.180 nan 0.000 0.590 78 N N 1.753 119.774 118.700 -1.132 0.000 2.137 78 N HA -0.235 4.830 4.740 0.542 0.000 0.190 78 N C 0.843 175.943 175.510 -0.684 0.000 1.017 78 N CA 1.972 54.400 53.050 -1.037 0.000 0.859 78 N CB -0.466 37.199 38.487 -1.369 0.000 1.002 78 N HN 0.404 nan 8.380 nan 0.000 0.428 79 D N -0.245 119.904 120.400 -0.418 0.000 2.344 79 D HA -0.007 4.958 4.640 0.542 0.000 0.242 79 D C 0.287 176.599 176.300 0.019 0.000 1.159 79 D CA 0.104 54.023 54.000 -0.135 0.000 0.859 79 D CB 0.035 40.846 40.800 0.018 0.000 0.925 79 D HN 0.035 nan 8.370 nan 0.000 0.510 80 R N -0.579 119.980 120.500 0.097 0.000 2.590 80 R HA 0.156 4.822 4.340 0.542 0.000 0.410 80 R C 0.697 177.174 176.300 0.295 0.000 1.010 80 R CA -0.345 55.874 56.100 0.200 0.000 1.155 80 R CB -0.722 29.716 30.300 0.231 0.000 1.455 80 R HN 0.456 nan 8.270 nan 0.000 0.567 81 H N 0.193 119.306 119.070 0.072 0.000 2.462 81 H HA 0.057 4.939 4.556 0.542 0.000 0.292 81 H C -0.119 175.348 175.328 0.231 0.000 1.049 81 H CA 0.298 56.423 56.048 0.128 0.000 1.334 81 H CB 0.619 30.440 29.762 0.099 0.000 1.404 81 H HN 0.095 nan 8.280 nan 0.000 0.544 82 D N 0.105 120.668 120.400 0.272 0.000 2.313 82 D HA 0.147 5.112 4.640 0.542 0.000 0.247 82 D C 1.307 177.714 176.300 0.179 0.000 1.094 82 D CA 0.721 54.809 54.000 0.147 0.000 0.925 82 D CB 1.393 42.205 40.800 0.020 0.000 1.188 82 D HN 0.411 nan 8.370 nan 0.000 0.430 83 G N 2.408 111.262 108.800 0.091 0.000 2.634 83 G HA2 -0.302 3.983 3.960 0.542 0.000 0.309 83 G HA3 -0.302 3.983 3.960 0.542 0.000 0.309 83 G C 0.157 175.233 174.900 0.293 0.000 1.265 83 G CA 0.274 45.468 45.100 0.156 0.000 0.998 83 G HN 0.630 nan 8.290 nan 0.000 0.551 84 D N 1.361 121.850 120.400 0.149 0.000 2.615 84 D HA 0.219 5.184 4.640 0.542 0.000 0.236 84 D C 1.650 178.005 176.300 0.091 0.000 1.233 84 D CA -0.116 53.946 54.000 0.103 0.000 0.829 84 D CB 0.382 41.217 40.800 0.059 0.000 1.024 84 D HN 0.378 nan 8.370 nan 0.000 0.490 85 E N 0.524 120.795 120.200 0.119 0.000 2.153 85 E HA -0.106 4.569 4.350 0.542 0.000 0.194 85 E C -0.739 175.934 176.600 0.122 0.000 0.988 85 E CA 0.763 57.233 56.400 0.115 0.000 0.811 85 E CB -1.028 28.752 29.700 0.132 0.000 0.746 85 E HN 0.361 nan 8.360 nan 0.000 0.466 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 1.276 178.633 177.300 0.095 0.000 1.153 86 P CA 2.031 65.210 63.100 0.131 0.000 0.858 86 P CB -0.120 31.632 31.700 0.085 0.000 0.789 87 A N -0.156 122.690 122.820 0.044 0.000 1.933 87 A HA -0.057 4.588 4.320 0.542 0.000 0.218 87 A C 2.340 179.929 177.584 0.008 0.000 1.175 87 A CA 2.036 54.076 52.037 0.005 0.000 0.628 87 A CB -1.449 17.548 19.000 -0.006 0.000 0.814 87 A HN 0.214 nan 8.150 nan 0.000 0.444 88 A N -0.212 122.630 122.820 0.037 0.000 1.897 88 A HA 0.276 4.921 4.320 0.542 0.000 0.215 88 A C 2.490 180.104 177.584 0.049 0.000 1.181 88 A CA 1.738 53.798 52.037 0.038 0.000 0.620 88 A CB -0.966 18.064 19.000 0.050 0.000 0.821 88 A HN 0.942 nan 8.150 nan 0.000 0.443 89 A N 0.083 122.957 122.820 0.090 0.000 1.865 89 A HA -0.146 4.499 4.320 0.542 0.000 0.217 89 A C 2.202 179.842 177.584 0.094 0.000 1.191 89 A CA 1.601 53.719 52.037 0.135 0.000 0.623 89 A CB -0.711 18.423 19.000 0.223 0.000 0.826 89 A HN 0.627 nan 8.150 nan 0.000 0.444 90 I N -0.610 119.971 120.570 0.018 0.000 2.286 90 I HA -0.237 4.258 4.170 0.542 0.000 0.248 90 I C 2.626 178.652 176.117 -0.152 0.000 1.115 90 I CA 1.375 62.543 61.300 -0.220 0.000 1.392 90 I CB -0.176 37.456 38.000 -0.614 0.000 1.065 90 I HN 0.343 nan 8.210 nan 0.000 0.418 91 A N 1.219 123.987 122.820 -0.087 0.000 1.933 91 A HA -0.263 4.383 4.320 0.542 0.000 0.218 91 A C 2.126 179.687 177.584 -0.039 0.000 1.175 91 A CA 1.952 53.950 52.037 -0.065 0.000 0.628 91 A CB -0.767 18.208 19.000 -0.042 0.000 0.814 91 A HN 0.739 nan 8.150 nan 0.000 0.444 92 E N -0.636 119.558 120.200 -0.011 0.000 2.152 92 E HA -0.091 4.584 4.350 0.542 0.000 0.192 92 E C 2.013 178.614 176.600 0.002 0.000 0.983 92 E CA 1.254 57.657 56.400 0.005 0.000 0.818 92 E CB -0.405 29.311 29.700 0.027 0.000 0.758 92 E HN 0.426 nan 8.360 nan 0.000 0.467 93 S N 1.378 117.078 115.700 0.000 0.000 2.356 93 S HA -0.064 4.731 4.470 0.542 0.000 0.223 93 S C 2.003 176.587 174.600 -0.027 0.000 1.032 93 S CA 0.896 59.097 58.200 0.002 0.000 1.005 93 S CB -0.290 62.925 63.200 0.025 0.000 0.867 93 S HN 0.221 nan 8.310 nan 0.000 0.449 94 L N 0.980 122.165 121.223 -0.063 0.000 2.081 94 L HA -0.201 4.464 4.340 0.542 0.000 0.212 94 L C 2.684 179.529 176.870 -0.041 0.000 1.080 94 L CA 1.385 56.184 54.840 -0.069 0.000 0.754 94 L CB -0.690 41.312 42.059 -0.095 0.000 0.893 94 L HN 0.344 nan 8.230 nan 0.000 0.433 95 A N -0.400 122.402 122.820 -0.029 0.000 2.014 95 A HA -0.145 4.500 4.320 0.542 0.000 0.218 95 A C 2.309 179.889 177.584 -0.007 0.000 1.163 95 A CA 1.146 53.173 52.037 -0.017 0.000 0.652 95 A CB -0.163 18.830 19.000 -0.012 0.000 0.808 95 A HN 0.298 nan 8.150 nan 0.000 0.449 96 K N -0.416 119.983 120.400 -0.002 0.000 2.031 96 K HA 0.111 4.757 4.320 0.542 0.000 0.205 96 K C 1.614 178.219 176.600 0.008 0.000 1.049 96 K CA 1.077 57.368 56.287 0.007 0.000 0.939 96 K CB -0.254 32.255 32.500 0.014 0.000 0.717 96 K HN 0.409 nan 8.250 nan 0.000 0.438 97 L N 0.422 121.646 121.223 0.002 0.000 2.376 97 L HA 0.037 4.703 4.340 0.542 0.000 0.219 97 L C 0.676 177.544 176.870 -0.003 0.000 1.133 97 L CA 0.265 55.106 54.840 0.003 0.000 0.816 97 L CB -0.295 41.760 42.059 -0.008 0.000 0.933 97 L HN 0.226 nan 8.230 nan 0.000 0.449 98 A N 0.433 123.247 122.820 -0.009 0.000 2.739 98 A HA -0.190 4.455 4.320 0.542 0.000 0.296 98 A C 0.007 177.581 177.584 -0.018 0.000 1.488 98 A CA 0.722 52.752 52.037 -0.011 0.000 0.746 98 A CB -2.162 16.836 19.000 -0.003 0.000 1.047 98 A HN 0.335 nan 8.150 nan 0.000 0.477 99 L N -1.461 119.744 121.223 -0.030 0.000 2.283 99 L HA 0.531 5.196 4.340 0.542 0.000 0.259 99 L C 0.852 177.691 176.870 -0.051 0.000 1.027 99 L CA -1.071 53.745 54.840 -0.040 0.000 0.828 99 L CB 1.110 43.138 42.059 -0.051 0.000 1.380 99 L HN 0.209 nan 8.230 nan 0.000 0.425 100 D N -0.366 120.001 120.400 -0.055 0.000 2.213 100 D HA -0.004 4.961 4.640 0.542 0.000 0.205 100 D C 0.160 176.411 176.300 -0.081 0.000 0.961 100 D CA 0.903 54.867 54.000 -0.060 0.000 0.853 100 D CB 0.541 41.309 40.800 -0.053 0.000 0.967 100 D HN 0.541 nan 8.370 nan 0.000 0.496 101 Q N -0.661 119.083 119.800 -0.094 0.000 2.594 101 Q HA 0.386 5.052 4.340 0.542 0.000 0.278 101 Q C -0.903 175.013 176.000 -0.139 0.000 0.961 101 Q CA -0.851 54.879 55.803 -0.122 0.000 0.844 101 Q CB 1.777 30.444 28.738 -0.118 0.000 1.475 101 Q HN -0.072 nan 8.270 nan 0.000 0.389 102 V N -0.952 118.863 119.914 -0.165 0.000 3.170 102 V HA 0.350 4.796 4.120 0.542 0.000 0.309 102 V C 0.144 176.085 176.094 -0.255 0.000 1.071 102 V CA -0.106 62.085 62.300 -0.181 0.000 1.063 102 V CB 1.301 33.044 31.823 -0.133 0.000 1.123 102 V HN 0.969 nan 8.190 nan 0.000 0.464 103 D N -0.072 120.081 120.400 -0.412 0.000 2.240 103 D HA 0.203 5.168 4.640 0.542 0.000 0.206 103 D C 0.055 176.044 176.300 -0.519 0.000 0.963 103 D CA 1.137 54.715 54.000 -0.704 0.000 0.863 103 D CB 0.955 40.783 40.800 -1.620 0.000 0.973 103 D HN 0.426 nan 8.370 nan 0.000 0.501 104 L N -0.221 120.824 121.223 -0.297 0.000 2.505 104 L HA 0.380 5.046 4.340 0.542 0.000 0.259 104 L C -2.095 174.837 176.870 0.103 0.000 0.952 104 L CA -0.876 53.953 54.840 -0.018 0.000 0.840 104 L CB 2.372 44.528 42.059 0.162 0.000 1.358 104 L HN -0.235 nan 8.230 nan 0.000 0.409 105 Y N 4.382 124.661 120.300 -0.035 0.000 2.425 105 Y HA 0.830 5.705 4.550 0.542 0.000 0.344 105 Y C -1.581 174.322 175.900 0.004 0.000 0.969 105 Y CA -0.988 57.093 58.100 -0.031 0.000 1.052 105 Y CB 1.733 40.168 38.460 -0.042 0.000 1.215 105 Y HN 0.599 nan 8.280 nan 0.000 0.451 106 L N 4.781 125.774 121.223 -0.383 0.000 2.350 106 L HA 0.604 5.270 4.340 0.542 0.000 0.260 106 L C -1.023 175.609 176.870 -0.397 0.000 1.015 106 L CA -1.596 53.067 54.840 -0.295 0.000 0.821 106 L CB 2.197 44.120 42.059 -0.227 0.000 1.370 106 L HN 0.244 nan 8.230 nan 0.000 0.416 107 V N 0.838 120.624 119.914 -0.214 0.000 2.387 107 V HA 0.010 4.456 4.120 0.542 0.000 0.260 107 V C 1.155 177.233 176.094 -0.027 0.000 1.054 107 V CA 0.103 62.333 62.300 -0.118 0.000 0.967 107 V CB 0.382 32.180 31.823 -0.041 0.000 1.036 107 V HN 0.746 nan 8.190 nan 0.000 0.481 108 H N 3.805 122.851 119.070 -0.039 0.000 2.319 108 H HA -0.118 4.764 4.556 0.543 0.000 0.297 108 H C 0.021 175.235 175.328 -0.189 0.000 1.097 108 H CA 2.009 58.032 56.048 -0.042 0.000 1.285 108 H CB 0.304 30.206 29.762 0.235 0.000 1.368 108 H HN 0.578 nan 8.280 nan 0.000 0.495 109 W N -2.031 119.411 121.300 0.236 0.000 3.107 109 W HA 0.239 5.225 4.660 0.544 0.000 0.331 109 W C -1.800 174.778 176.519 0.098 0.000 1.204 109 W CA -1.875 55.545 57.345 0.124 0.000 1.184 109 W CB 1.448 30.866 29.460 -0.071 0.000 1.421 109 W HN -0.124 nan 8.180 nan 0.000 0.544 110 P HA -0.081 nan 4.420 nan 0.000 0.222 110 P C 0.783 178.055 177.300 -0.047 0.000 1.153 110 P CA 1.836 64.728 63.100 -0.345 0.000 0.798 110 P CB -0.054 30.850 31.700 -1.326 0.000 0.796 111 T N -3.001 111.545 114.554 -0.014 0.000 3.549 111 T HA -0.123 4.553 4.350 0.542 0.000 0.398 111 T C -1.629 173.070 174.700 -0.002 0.000 0.766 111 T CA 0.422 62.483 62.100 -0.064 0.000 2.007 111 T CB -2.625 66.126 68.868 -0.194 0.000 1.727 111 T HN 0.191 nan 8.240 nan 0.000 0.693 112 P HA -0.036 nan 4.420 nan 0.000 0.218 112 P C 1.759 179.107 177.300 0.080 0.000 1.146 112 P CA 1.573 64.715 63.100 0.070 0.000 0.813 112 P CB -0.312 31.398 31.700 0.017 0.000 0.778 113 A N 0.270 123.103 122.820 0.021 0.000 1.969 113 A HA 0.027 4.673 4.320 0.542 0.000 0.218 113 A C 2.299 179.877 177.584 -0.010 0.000 1.169 113 A CA 1.695 53.734 52.037 0.003 0.000 0.635 113 A CB -1.385 17.602 19.000 -0.021 0.000 0.810 113 A HN 0.224 nan 8.150 nan 0.000 0.445 114 A N -1.166 121.640 122.820 -0.023 0.000 2.206 114 A HA 0.148 4.794 4.320 0.542 0.000 0.211 114 A C 0.970 178.543 177.584 -0.019 0.000 1.158 114 A CA 1.149 53.163 52.037 -0.038 0.000 0.761 114 A CB -0.430 18.521 19.000 -0.082 0.000 0.801 114 A HN 0.473 nan 8.150 nan 0.000 0.473 115 D N -0.538 119.867 120.400 0.007 0.000 2.782 115 D HA -0.187 4.778 4.640 0.542 0.000 0.231 115 D C 0.123 176.350 176.300 -0.120 0.000 1.163 115 D CA 1.348 55.316 54.000 -0.052 0.000 0.680 115 D CB -1.219 39.545 40.800 -0.061 0.000 1.062 115 D HN 0.771 nan 8.370 nan 0.000 0.425 116 N N -0.834 117.858 118.700 -0.014 0.000 2.235 116 N HA 0.021 5.086 4.740 0.542 0.000 0.231 116 N C 1.281 176.870 175.510 0.133 0.000 1.177 116 N CA -0.008 53.071 53.050 0.048 0.000 0.874 116 N CB -0.851 37.709 38.487 0.122 0.000 1.097 116 N HN 0.431 nan 8.380 nan 0.000 0.518 117 Y N -1.538 118.828 120.300 0.111 0.000 2.373 117 Y HA 0.165 5.040 4.550 0.543 0.000 0.293 117 Y C 1.616 177.582 175.900 0.111 0.000 1.129 117 Y CA 0.133 58.273 58.100 0.066 0.000 1.226 117 Y CB -0.557 37.853 38.460 -0.084 0.000 1.000 117 Y HN -0.073 nan 8.280 nan 0.000 0.549 118 V N 1.026 120.833 119.914 -0.177 0.000 2.358 118 V HA -0.280 4.166 4.120 0.542 0.000 0.246 118 V C 2.518 178.685 176.094 0.121 0.000 1.047 118 V CA 2.363 64.683 62.300 0.033 0.000 1.035 118 V CB -0.958 30.815 31.823 -0.084 0.000 0.658 118 V HN 0.574 nan 8.190 nan 0.000 0.452 119 H N 1.017 120.089 119.070 0.003 0.000 2.319 119 H HA -0.138 4.744 4.556 0.542 0.000 0.299 119 H C 2.148 177.505 175.328 0.049 0.000 1.092 119 H CA 2.140 58.202 56.048 0.022 0.000 1.302 119 H CB -0.291 29.476 29.762 0.008 0.000 1.373 119 H HN 0.332 nan 8.280 nan 0.000 0.497 120 A N 1.044 123.867 122.820 0.004 0.000 1.902 120 A HA -0.204 4.441 4.320 0.542 0.000 0.217 120 A C 2.502 180.082 177.584 -0.008 0.000 1.181 120 A CA 1.388 53.381 52.037 -0.073 0.000 0.623 120 A CB -1.553 17.335 19.000 -0.187 0.000 0.818 120 A HN 0.834 nan 8.150 nan 0.000 0.443 121 W N 0.779 122.030 121.300 -0.082 0.000 2.363 121 W HA -0.173 4.812 4.660 0.542 0.000 0.296 121 W C 1.770 178.247 176.519 -0.070 0.000 1.212 121 W CA 1.761 59.079 57.345 -0.045 0.000 1.260 121 W CB -0.103 29.375 29.460 0.031 0.000 1.131 121 W HN 0.543 nan 8.180 nan 0.000 0.530 122 E N 0.254 120.374 120.200 -0.134 0.000 2.058 122 E HA -0.252 4.423 4.350 0.542 0.000 0.194 122 E C 2.217 178.640 176.600 -0.296 0.000 0.997 122 E CA 1.526 57.786 56.400 -0.233 0.000 0.801 122 E CB -0.151 29.455 29.700 -0.156 0.000 0.746 122 E HN 0.041 nan 8.360 nan 0.000 0.450 123 K N 0.075 120.286 120.400 -0.314 0.000 2.097 123 K HA -0.084 4.562 4.320 0.542 0.000 0.205 123 K C 2.062 178.536 176.600 -0.211 0.000 1.050 123 K CA 0.858 56.996 56.287 -0.247 0.000 0.938 123 K CB -0.161 32.196 32.500 -0.239 0.000 0.718 123 K HN 0.236 nan 8.250 nan 0.000 0.442 124 M N 0.585 120.030 119.600 -0.258 0.000 2.108 124 M HA -0.110 4.695 4.480 0.542 0.000 0.261 124 M C 2.294 178.373 176.300 -0.368 0.000 1.066 124 M CA 1.390 56.532 55.300 -0.263 0.000 1.107 124 M CB -0.773 31.650 32.600 -0.295 0.000 1.356 124 M HN 0.069 nan 8.290 nan 0.000 0.406 125 I N -0.224 120.026 120.570 -0.533 0.000 2.454 125 I HA -0.258 4.237 4.170 0.542 0.000 0.254 125 I C 2.117 178.087 176.117 -0.244 0.000 1.156 125 I CA 1.073 62.112 61.300 -0.435 0.000 1.433 125 I CB -0.402 37.327 38.000 -0.451 0.000 1.082 125 I HN 0.388 nan 8.210 nan 0.000 0.432 126 E N 0.900 120.976 120.200 -0.207 0.000 2.072 126 E HA -0.140 4.535 4.350 0.542 0.000 0.190 126 E C 2.350 178.880 176.600 -0.116 0.000 0.982 126 E CA 0.986 57.303 56.400 -0.137 0.000 0.803 126 E CB -0.043 29.587 29.700 -0.116 0.000 0.755 126 E HN 0.470 nan 8.360 nan 0.000 0.453 127 L N 0.594 121.745 121.223 -0.119 0.000 2.046 127 L HA -0.162 4.503 4.340 0.542 0.000 0.208 127 L C 2.752 179.556 176.870 -0.110 0.000 1.077 127 L CA 1.119 55.894 54.840 -0.109 0.000 0.747 127 L CB -0.458 41.541 42.059 -0.100 0.000 0.896 127 L HN 0.057 nan 8.230 nan 0.000 0.432 128 R N 0.582 121.013 120.500 -0.114 0.000 2.075 128 R HA -0.149 4.516 4.340 0.542 0.000 0.232 128 R C 2.359 178.607 176.300 -0.087 0.000 1.126 128 R CA 1.411 57.452 56.100 -0.098 0.000 0.963 128 R CB -0.233 30.007 30.300 -0.101 0.000 0.858 128 R HN 0.336 nan 8.270 nan 0.000 0.435 129 A N 0.540 123.305 122.820 -0.092 0.000 1.972 129 A HA -0.049 4.597 4.320 0.542 0.000 0.219 129 A C 2.194 179.738 177.584 -0.066 0.000 1.169 129 A CA 1.501 53.494 52.037 -0.073 0.000 0.635 129 A CB -0.504 18.452 19.000 -0.072 0.000 0.810 129 A HN 0.518 nan 8.150 nan 0.000 0.446 130 A N -1.749 121.027 122.820 -0.074 0.000 2.168 130 A HA 0.370 5.015 4.320 0.542 0.000 0.215 130 A C 1.893 179.435 177.584 -0.070 0.000 1.152 130 A CA 1.334 53.330 52.037 -0.069 0.000 0.716 130 A CB -0.914 18.043 19.000 -0.072 0.000 0.794 130 A HN 1.887 nan 8.150 nan 0.000 0.465 131 G N -1.330 107.424 108.800 -0.077 0.000 2.136 131 G HA2 -0.217 4.068 3.960 0.542 0.000 0.242 131 G HA3 -0.217 4.068 3.960 0.542 0.000 0.242 131 G C 0.653 175.496 174.900 -0.096 0.000 0.989 131 G CA 0.364 45.418 45.100 -0.077 0.000 0.682 131 G HN 0.311 nan 8.290 nan 0.000 0.522 132 L N -0.204 120.950 121.223 -0.115 0.000 2.291 132 L HA 0.209 4.875 4.340 0.542 0.000 0.214 132 L C 1.418 178.182 176.870 -0.176 0.000 1.120 132 L CA 2.157 56.907 54.840 -0.150 0.000 0.799 132 L CB -0.745 41.205 42.059 -0.182 0.000 0.925 132 L HN 0.498 nan 8.230 nan 0.000 0.446 133 T N -1.734 112.731 114.554 -0.148 0.000 2.923 133 T HA 0.358 5.033 4.350 0.542 0.000 0.311 133 T C 0.888 175.527 174.700 -0.101 0.000 1.183 133 T CA -0.602 61.416 62.100 -0.136 0.000 1.020 133 T CB 1.593 70.392 68.868 -0.114 0.000 1.165 133 T HN 0.056 nan 8.240 nan 0.000 0.482 134 R N 1.414 121.845 120.500 -0.114 0.000 2.093 134 R HA 0.274 4.939 4.340 0.542 0.000 0.224 134 R C 0.458 176.735 176.300 -0.038 0.000 1.101 134 R CA 0.426 56.475 56.100 -0.085 0.000 0.979 134 R CB 0.098 30.333 30.300 -0.110 0.000 0.877 134 R HN 0.436 nan 8.270 nan 0.000 0.441 135 S N 0.191 115.879 115.700 -0.020 0.000 2.627 135 S HA 0.609 5.404 4.470 0.542 0.000 0.283 135 S C -0.633 174.015 174.600 0.080 0.000 1.127 135 S CA -0.937 57.291 58.200 0.047 0.000 0.863 135 S CB 2.317 65.578 63.200 0.101 0.000 1.121 135 S HN 0.248 nan 8.310 nan 0.000 0.479 136 I N -1.463 119.182 120.570 0.125 0.000 2.730 136 I HA 1.014 5.510 4.170 0.542 0.000 0.298 136 I C -0.091 176.215 176.117 0.316 0.000 1.089 136 I CA -0.828 60.585 61.300 0.189 0.000 1.041 136 I CB 1.945 39.987 38.000 0.070 0.000 1.235 136 I HN 0.784 nan 8.210 nan 0.000 0.423 137 G N 3.036 112.008 108.800 0.286 0.000 2.663 137 G HA2 0.675 4.960 3.960 0.542 0.000 0.299 137 G HA3 0.675 4.960 3.960 0.542 0.000 0.299 137 G C -1.229 173.656 174.900 -0.024 0.000 1.372 137 G CA -0.316 44.865 45.100 0.135 0.000 0.781 137 G HN 1.050 nan 8.290 nan 0.000 0.491 138 V N -2.746 117.006 119.914 -0.270 0.000 3.155 138 V HA 0.961 5.407 4.120 0.542 0.000 0.313 138 V C -0.236 175.625 176.094 -0.389 0.000 1.162 138 V CA -0.625 61.370 62.300 -0.509 0.000 1.048 138 V CB 1.530 32.636 31.823 -1.195 0.000 1.092 138 V HN 1.399 nan 8.190 nan 0.000 0.447 139 S N 1.319 116.800 115.700 -0.365 0.000 2.547 139 S HA 0.544 5.340 4.470 0.542 0.000 0.281 139 S C -0.096 174.463 174.600 -0.067 0.000 1.118 139 S CA -0.073 58.011 58.200 -0.194 0.000 0.947 139 S CB 0.755 63.803 63.200 -0.254 0.000 1.053 139 S HN 1.264 nan 8.310 nan 0.000 0.482 140 N N 2.099 120.770 118.700 -0.048 0.000 2.776 140 N HA -0.146 4.919 4.740 0.542 0.000 0.250 140 N C -1.191 174.402 175.510 0.139 0.000 1.112 140 N CA 0.921 53.950 53.050 -0.036 0.000 0.733 140 N CB -1.676 36.550 38.487 -0.436 0.000 1.097 140 N HN 0.704 nan 8.380 nan 0.000 0.558 141 H N 0.447 119.446 119.070 -0.118 0.000 2.527 141 H HA 0.454 5.335 4.556 0.543 0.000 0.321 141 H C 1.088 176.274 175.328 -0.238 0.000 1.087 141 H CA -0.182 55.833 56.048 -0.055 0.000 1.337 141 H CB 0.664 30.311 29.762 -0.192 0.000 1.440 141 H HN 0.092 nan 8.280 nan 0.000 0.490 142 L N 2.161 123.129 121.223 -0.425 0.000 2.479 142 L HA 0.063 4.728 4.340 0.542 0.000 0.248 142 L C 1.427 177.927 176.870 -0.616 0.000 1.205 142 L CA -0.593 53.876 54.840 -0.619 0.000 0.817 142 L CB 0.315 41.907 42.059 -0.778 0.000 1.162 142 L HN 0.405 nan 8.230 nan 0.000 0.486 143 V N 0.386 119.975 119.914 -0.541 0.000 2.407 143 V HA -0.132 4.313 4.120 0.542 0.000 0.248 143 V C -0.748 175.031 176.094 -0.525 0.000 1.055 143 V CA 1.760 63.667 62.300 -0.656 0.000 1.049 143 V CB -1.495 30.033 31.823 -0.492 0.000 0.662 143 V HN 0.739 nan 8.190 nan 0.000 0.455 144 P HA -0.110 nan 4.420 nan 0.000 0.216 144 P C 1.410 178.644 177.300 -0.111 0.000 1.153 144 P CA 1.522 64.504 63.100 -0.198 0.000 0.844 144 P CB -0.167 31.453 31.700 -0.134 0.000 0.787 145 H N -0.869 118.039 119.070 -0.269 0.000 2.352 145 H HA -0.091 4.790 4.556 0.542 0.000 0.299 145 H C 2.005 177.204 175.328 -0.215 0.000 1.097 145 H CA 0.607 56.453 56.048 -0.337 0.000 1.311 145 H CB -0.652 28.685 29.762 -0.707 0.000 1.377 145 H HN 0.055 nan 8.280 nan 0.000 0.504 146 L N 0.632 121.695 121.223 -0.268 0.000 1.994 146 L HA -0.171 4.495 4.340 0.542 0.000 0.208 146 L C 2.597 179.314 176.870 -0.256 0.000 1.071 146 L CA 1.054 55.619 54.840 -0.458 0.000 0.745 146 L CB -0.257 41.106 42.059 -1.160 0.000 0.892 146 L HN 0.286 nan 8.230 nan 0.000 0.431 147 E N -0.065 120.014 120.200 -0.202 0.000 2.118 147 E HA -0.256 4.420 4.350 0.542 0.000 0.195 147 E C 2.217 178.858 176.600 0.067 0.000 0.992 147 E CA 1.151 57.570 56.400 0.031 0.000 0.804 147 E CB -0.193 29.530 29.700 0.040 0.000 0.741 147 E HN 0.379 nan 8.360 nan 0.000 0.458 148 R N 0.937 121.477 120.500 0.066 0.000 2.061 148 R HA -0.096 4.570 4.340 0.542 0.000 0.230 148 R C 2.788 179.158 176.300 0.117 0.000 1.140 148 R CA 1.483 57.650 56.100 0.112 0.000 0.940 148 R CB -0.431 29.977 30.300 0.178 0.000 0.839 148 R HN 0.259 nan 8.270 nan 0.000 0.429 149 I N -1.279 119.358 120.570 0.112 0.000 2.335 149 I HA -0.176 4.319 4.170 0.542 0.000 0.251 149 I C 1.730 177.923 176.117 0.126 0.000 1.129 149 I CA 1.264 62.621 61.300 0.094 0.000 1.402 149 I CB -0.274 37.653 38.000 -0.121 0.000 1.069 149 I HN -0.040 nan 8.210 nan 0.000 0.424 150 V N 1.734 121.697 119.914 0.082 0.000 2.407 150 V HA -0.078 4.367 4.120 0.542 0.000 0.245 150 V C 3.075 179.264 176.094 0.159 0.000 1.041 150 V CA 1.737 64.128 62.300 0.151 0.000 1.040 150 V CB -0.817 31.102 31.823 0.159 0.000 0.671 150 V HN 0.587 nan 8.190 nan 0.000 0.455 151 A N 0.035 122.934 122.820 0.132 0.000 1.969 151 A HA -0.037 4.608 4.320 0.542 0.000 0.218 151 A C 2.362 180.012 177.584 0.111 0.000 1.169 151 A CA 1.883 53.989 52.037 0.114 0.000 0.635 151 A CB -0.584 18.475 19.000 0.099 0.000 0.810 151 A HN 0.537 nan 8.150 nan 0.000 0.445 152 A N -0.583 122.311 122.820 0.124 0.000 1.929 152 A HA -0.011 4.634 4.320 0.542 0.000 0.216 152 A C 2.339 180.003 177.584 0.133 0.000 1.176 152 A CA 2.341 54.449 52.037 0.118 0.000 0.628 152 A CB -0.789 18.282 19.000 0.119 0.000 0.816 152 A HN 0.713 nan 8.150 nan 0.000 0.444 153 T N -5.790 108.879 114.554 0.192 0.000 3.000 153 T HA 0.420 5.095 4.350 0.542 0.000 0.248 153 T C 1.485 176.277 174.700 0.154 0.000 1.034 153 T CA 1.142 63.348 62.100 0.178 0.000 1.060 153 T CB 0.205 69.224 68.868 0.253 0.000 0.983 153 T HN 1.684 nan 8.240 nan 0.000 0.482 154 G N 0.974 109.882 108.800 0.179 0.000 2.143 154 G HA2 -0.200 4.085 3.960 0.542 0.000 0.249 154 G HA3 -0.200 4.085 3.960 0.542 0.000 0.249 154 G C 0.017 175.021 174.900 0.174 0.000 0.981 154 G CA 0.043 45.231 45.100 0.147 0.000 0.665 154 G HN 0.796 nan 8.290 nan 0.000 0.528 155 V N 1.661 121.737 119.914 0.270 0.000 2.313 155 V HA 0.489 4.934 4.120 0.542 0.000 0.278 155 V C 0.740 177.121 176.094 0.478 0.000 1.017 155 V CA -0.820 61.676 62.300 0.327 0.000 0.823 155 V CB 1.613 33.586 31.823 0.250 0.000 1.010 155 V HN 0.316 nan 8.190 nan 0.000 0.443 156 V N 7.868 127.972 119.914 0.315 0.000 2.555 156 V HA 0.231 4.676 4.120 0.542 0.000 0.286 156 V C -1.821 174.451 176.094 0.296 0.000 1.044 156 V CA -1.425 61.028 62.300 0.256 0.000 1.026 156 V CB 0.815 32.752 31.823 0.189 0.000 0.981 156 V HN 0.694 nan 8.190 nan 0.000 0.480 157 P HA 0.222 nan 4.420 nan 0.000 0.271 157 P C 0.425 177.812 177.300 0.146 0.000 1.218 157 P CA -0.219 62.945 63.100 0.105 0.000 0.780 157 P CB 0.985 32.476 31.700 -0.348 0.000 0.901 158 A N 2.664 125.591 122.820 0.178 0.000 1.929 158 A HA 0.138 4.783 4.320 0.542 0.000 0.216 158 A C 0.981 178.627 177.584 0.103 0.000 1.176 158 A CA 1.865 53.985 52.037 0.138 0.000 0.628 158 A CB -0.670 18.418 19.000 0.147 0.000 0.816 158 A HN 0.542 nan 8.150 nan 0.000 0.444 159 V N -3.698 116.261 119.914 0.076 0.000 3.181 159 V HA 0.766 5.211 4.120 0.542 0.000 0.308 159 V C -1.490 174.592 176.094 -0.020 0.000 1.214 159 V CA -1.100 61.230 62.300 0.050 0.000 1.053 159 V CB 1.967 33.834 31.823 0.073 0.000 1.069 159 V HN 0.176 nan 8.190 nan 0.000 0.441 160 N N 1.667 120.352 118.700 -0.025 0.000 2.581 160 N HA 0.269 5.335 4.740 0.542 0.000 0.279 160 N C -1.052 174.430 175.510 -0.047 0.000 1.124 160 N CA -0.233 52.766 53.050 -0.085 0.000 0.833 160 N CB 1.905 40.323 38.487 -0.116 0.000 1.338 160 N HN 1.011 nan 8.380 nan 0.000 0.533 161 Q N 5.015 124.810 119.800 -0.008 0.000 2.337 161 Q HA 0.456 5.121 4.340 0.542 0.000 0.255 161 Q C -0.419 175.668 176.000 0.144 0.000 0.997 161 Q CA -0.376 55.489 55.803 0.103 0.000 0.925 161 Q CB 0.410 29.260 28.738 0.186 0.000 1.212 161 Q HN 0.708 nan 8.270 nan 0.000 0.436 162 I N -0.245 120.332 120.570 0.011 0.000 3.074 162 I HA 0.528 5.024 4.170 0.542 0.000 0.310 162 I C -0.642 174.949 176.117 -0.877 0.000 1.153 162 I CA -1.322 59.838 61.300 -0.233 0.000 0.993 162 I CB 1.998 39.837 38.000 -0.268 0.000 1.237 162 I HN 0.532 nan 8.210 nan 0.000 0.443 163 E N 3.151 122.538 120.200 -1.355 0.000 2.415 163 E HA 0.332 5.008 4.350 0.542 0.000 0.260 163 E C -1.591 174.614 176.600 -0.659 0.000 1.016 163 E CA -0.062 55.442 56.400 -1.493 0.000 0.924 163 E CB 0.791 29.786 29.700 -1.175 0.000 0.961 163 E HN 0.581 nan 8.360 nan 0.000 0.459 164 L N 5.728 126.703 121.223 -0.412 0.000 2.562 164 L HA 0.407 5.072 4.340 0.542 0.000 0.266 164 L C -1.587 175.406 176.870 0.205 0.000 0.949 164 L CA -0.565 54.137 54.840 -0.230 0.000 0.879 164 L CB 1.534 43.412 42.059 -0.301 0.000 1.278 164 L HN 0.865 nan 8.230 nan 0.000 0.404 165 H N 1.896 121.160 119.070 0.323 0.000 2.950 165 H HA 0.464 5.344 4.556 0.540 0.000 0.307 165 H C -2.864 172.692 175.328 0.380 0.000 1.403 165 H CA -1.436 54.892 56.048 0.466 0.000 1.145 165 H CB 0.503 30.487 29.762 0.369 0.000 1.844 165 H HN 0.069 nan 8.280 nan 0.000 0.515 166 P HA -0.259 nan 4.420 nan 0.000 0.217 166 P C 1.242 178.600 177.300 0.096 0.000 1.162 166 P CA 2.966 65.981 63.100 -0.143 0.000 0.901 166 P CB -0.409 31.014 31.700 -0.461 0.000 0.793 167 A N -3.461 119.532 122.820 0.288 0.000 2.209 167 A HA -0.050 4.595 4.320 0.542 0.000 0.212 167 A C 0.412 178.086 177.584 0.149 0.000 1.158 167 A CA 0.658 52.791 52.037 0.160 0.000 0.742 167 A CB -0.996 18.012 19.000 0.014 0.000 0.790 167 A HN 0.271 nan 8.150 nan 0.000 0.472 168 Y N -0.633 119.581 120.300 -0.144 0.000 2.323 168 Y HA 0.341 5.216 4.550 0.542 0.000 0.333 168 Y C 0.317 176.052 175.900 -0.274 0.000 1.173 168 Y CA -0.821 57.127 58.100 -0.253 0.000 1.342 168 Y CB 0.092 38.335 38.460 -0.362 0.000 1.168 168 Y HN 0.234 nan 8.280 nan 0.000 0.464 169 Q N 2.687 122.279 119.800 -0.347 0.000 2.384 169 Q HA 0.105 4.771 4.340 0.542 0.000 0.207 169 Q C -0.048 175.706 176.000 -0.409 0.000 0.904 169 Q CA 0.407 56.054 55.803 -0.260 0.000 0.933 169 Q CB 0.417 29.167 28.738 0.020 0.000 1.077 169 Q HN 0.725 nan 8.270 nan 0.000 0.522 170 Q N 0.219 119.662 119.800 -0.594 0.000 2.435 170 Q HA -0.278 4.387 4.340 0.542 0.000 0.312 170 Q C 0.248 176.101 176.000 -0.245 0.000 1.333 170 Q CA 0.334 55.862 55.803 -0.459 0.000 0.883 170 Q CB -1.199 27.235 28.738 -0.506 0.000 1.170 170 Q HN 0.463 nan 8.270 nan 0.000 0.443 171 R N 0.583 120.990 120.500 -0.155 0.000 2.139 171 R HA -0.210 4.456 4.340 0.542 0.000 0.243 171 R C 1.522 177.804 176.300 -0.030 0.000 1.145 171 R CA 1.953 58.016 56.100 -0.062 0.000 0.976 171 R CB -0.097 30.194 30.300 -0.016 0.000 0.866 171 R HN 0.477 nan 8.270 nan 0.000 0.449 172 E N 0.971 121.145 120.200 -0.043 0.000 2.153 172 E HA -0.135 4.540 4.350 0.542 0.000 0.194 172 E C 1.848 178.459 176.600 0.018 0.000 0.988 172 E CA 1.049 57.448 56.400 -0.002 0.000 0.811 172 E CB -0.359 29.329 29.700 -0.021 0.000 0.746 172 E HN 0.390 nan 8.360 nan 0.000 0.466 173 I N 1.324 121.860 120.570 -0.057 0.000 2.233 173 I HA -0.217 4.279 4.170 0.542 0.000 0.243 173 I C 2.472 178.612 176.117 0.039 0.000 1.093 173 I CA 1.675 62.940 61.300 -0.059 0.000 1.380 173 I CB -0.951 36.949 38.000 -0.166 0.000 1.067 173 I HN 0.263 nan 8.210 nan 0.000 0.413 174 T N -1.841 112.697 114.554 -0.026 0.000 2.788 174 T HA -0.187 4.489 4.350 0.542 0.000 0.268 174 T C 1.536 176.302 174.700 0.109 0.000 1.044 174 T CA 1.452 63.559 62.100 0.011 0.000 1.139 174 T CB -0.438 68.403 68.868 -0.046 0.000 0.867 174 T HN 0.186 nan 8.240 nan 0.000 0.454 175 D N 0.189 120.654 120.400 0.109 0.000 2.117 175 D HA -0.050 4.916 4.640 0.542 0.000 0.197 175 D C 1.474 177.879 176.300 0.175 0.000 0.987 175 D CA 0.951 55.020 54.000 0.115 0.000 0.829 175 D CB -0.528 40.328 40.800 0.093 0.000 0.961 175 D HN 0.659 nan 8.370 nan 0.000 0.460 176 W N 1.760 123.092 121.300 0.055 0.000 2.379 176 W HA -0.101 4.883 4.660 0.541 0.000 0.307 176 W C 2.404 179.082 176.519 0.264 0.000 1.200 176 W CA 2.149 59.589 57.345 0.159 0.000 1.297 176 W CB -0.206 29.274 29.460 0.034 0.000 1.140 176 W HN -0.049 nan 8.180 nan 0.000 0.507 177 A N 0.679 123.843 122.820 0.575 0.000 1.940 177 A HA -0.146 4.500 4.320 0.542 0.000 0.219 177 A C 2.021 179.694 177.584 0.148 0.000 1.176 177 A CA 2.454 54.740 52.037 0.414 0.000 0.631 177 A CB -1.475 17.688 19.000 0.272 0.000 0.814 177 A HN 0.433 nan 8.150 nan 0.000 0.446 178 A N -0.611 122.264 122.820 0.092 0.000 1.968 178 A HA 0.296 4.941 4.320 0.542 0.000 0.217 178 A C 2.356 179.878 177.584 -0.103 0.000 1.169 178 A CA 1.659 53.702 52.037 0.011 0.000 0.638 178 A CB -0.671 18.344 19.000 0.025 0.000 0.812 178 A HN 1.001 nan 8.150 nan 0.000 0.446 179 A N -1.161 121.532 122.820 -0.213 0.000 2.067 179 A HA 0.024 4.669 4.320 0.542 0.000 0.217 179 A C 1.513 178.678 177.584 -0.700 0.000 1.156 179 A CA 1.198 52.966 52.037 -0.447 0.000 0.683 179 A CB -0.571 18.103 19.000 -0.544 0.000 0.808 179 A HN 0.637 nan 8.150 nan 0.000 0.455 180 H N -1.140 117.659 119.070 -0.451 0.000 2.519 180 H HA 0.177 5.058 4.556 0.542 0.000 0.289 180 H C 0.078 175.284 175.328 -0.204 0.000 1.040 180 H CA 0.272 56.039 56.048 -0.468 0.000 1.165 180 H CB 0.298 29.440 29.762 -1.034 0.000 1.462 180 H HN 0.343 nan 8.280 nan 0.000 0.555 181 D N 0.446 120.803 120.400 -0.072 0.000 2.882 181 D HA -0.175 4.791 4.640 0.542 0.000 0.229 181 D C -0.736 175.596 176.300 0.052 0.000 1.167 181 D CA 0.367 54.363 54.000 -0.007 0.000 0.759 181 D CB -1.106 39.688 40.800 -0.011 0.000 1.088 181 D HN 0.165 nan 8.370 nan 0.000 0.425 182 V N 1.358 121.325 119.914 0.089 0.000 2.439 182 V HA 0.270 4.716 4.120 0.542 0.000 0.282 182 V C 0.735 176.898 176.094 0.115 0.000 1.039 182 V CA -0.634 61.747 62.300 0.134 0.000 0.913 182 V CB 1.871 33.839 31.823 0.242 0.000 0.983 182 V HN -0.071 nan 8.190 nan 0.000 0.460 183 K N 4.539 124.999 120.400 0.099 0.000 2.174 183 K HA 0.513 5.159 4.320 0.542 0.000 0.275 183 K C -0.554 176.094 176.600 0.080 0.000 1.015 183 K CA -0.572 55.775 56.287 0.100 0.000 0.933 183 K CB 1.606 34.164 32.500 0.096 0.000 1.025 183 K HN 0.364 nan 8.250 nan 0.000 0.463 184 I N 2.306 122.919 120.570 0.071 0.000 2.353 184 I HA 0.190 4.686 4.170 0.542 0.000 0.293 184 I C 0.421 176.532 176.117 -0.010 0.000 0.992 184 I CA -0.306 60.961 61.300 -0.056 0.000 1.268 184 I CB 0.847 38.651 38.000 -0.326 0.000 1.387 184 I HN 0.419 nan 8.210 nan 0.000 0.478 185 E N 4.243 124.446 120.200 0.004 0.000 2.145 185 E HA 0.337 5.012 4.350 0.542 0.000 0.270 185 E C -0.767 175.796 176.600 -0.062 0.000 0.906 185 E CA -0.475 55.993 56.400 0.114 0.000 0.761 185 E CB 1.615 31.551 29.700 0.393 0.000 1.116 185 E HN 0.458 nan 8.360 nan 0.000 0.408 186 S N 4.079 119.644 115.700 -0.225 0.000 2.513 186 S HA 0.313 5.108 4.470 0.542 0.000 0.276 186 S C -0.365 174.056 174.600 -0.298 0.000 1.254 186 S CA -0.932 57.085 58.200 -0.306 0.000 1.053 186 S CB 0.407 63.401 63.200 -0.345 0.000 0.958 186 S HN 0.460 nan 8.310 nan 0.000 0.491 187 W N 0.106 121.279 121.300 -0.211 0.000 2.639 187 W HA 0.571 5.555 4.660 0.540 0.000 0.347 187 W C 0.468 176.983 176.519 -0.006 0.000 1.067 187 W CA -1.022 56.231 57.345 -0.153 0.000 1.218 187 W CB 0.564 30.002 29.460 -0.037 0.000 1.393 187 W HN 0.969 nan 8.180 nan 0.000 0.557 188 G N 3.069 112.132 108.800 0.438 0.000 2.323 188 G HA2 -0.297 3.988 3.960 0.542 0.000 0.292 188 G HA3 -0.297 3.988 3.960 0.542 0.000 0.292 188 G C -0.972 174.080 174.900 0.254 0.000 1.040 188 G CA 0.069 45.394 45.100 0.375 0.000 0.942 188 G HN 0.522 nan 8.290 nan 0.000 0.506 189 P HA -0.082 nan 4.420 nan 0.000 0.219 189 P C 1.351 178.903 177.300 0.420 0.000 1.146 189 P CA 0.977 64.171 63.100 0.157 0.000 0.808 189 P CB 0.101 31.629 31.700 -0.288 0.000 0.779 190 L N -1.533 119.824 121.223 0.223 0.000 2.928 190 L HA 0.434 5.099 4.340 0.542 0.000 0.246 190 L C 1.282 178.066 176.870 -0.143 0.000 1.239 190 L CA 0.132 55.050 54.840 0.129 0.000 1.035 190 L CB -0.788 41.417 42.059 0.244 0.000 1.360 190 L HN 0.049 nan 8.230 nan 0.000 0.529 191 G N 0.023 108.734 108.800 -0.149 0.000 2.180 191 G HA2 -0.375 3.910 3.960 0.542 0.000 0.263 191 G HA3 -0.375 3.910 3.960 0.542 0.000 0.263 191 G C 0.648 175.500 174.900 -0.080 0.000 0.989 191 G CA 0.592 45.501 45.100 -0.317 0.000 0.692 191 G HN 0.598 nan 8.290 nan 0.000 0.526 192 Q N -2.602 117.217 119.800 0.032 0.000 2.422 192 Q HA -0.260 4.406 4.340 0.542 0.000 0.245 192 Q C 1.694 177.715 176.000 0.035 0.000 0.922 192 Q CA 1.615 57.483 55.803 0.108 0.000 1.192 192 Q CB -1.711 27.163 28.738 0.226 0.000 1.641 192 Q HN 2.408 nan 8.270 nan 0.000 0.552 193 G N 0.116 108.869 108.800 -0.079 0.000 2.198 193 G HA2 -0.352 3.933 3.960 0.542 0.000 0.260 193 G HA3 -0.352 3.933 3.960 0.542 0.000 0.260 193 G C 0.425 175.289 174.900 -0.059 0.000 1.025 193 G CA 0.836 45.871 45.100 -0.108 0.000 0.769 193 G HN 0.443 nan 8.290 nan 0.000 0.507 194 K N -1.002 119.394 120.400 -0.007 0.000 2.387 194 K HA 0.377 5.022 4.320 0.542 0.000 0.198 194 K C 0.237 176.955 176.600 0.196 0.000 1.022 194 K CA 0.624 56.972 56.287 0.102 0.000 1.128 194 K CB 0.362 32.947 32.500 0.142 0.000 0.853 194 K HN 0.889 nan 8.250 nan 0.000 0.523 195 Y N -3.830 116.393 120.300 -0.127 0.000 2.638 195 Y HA 0.182 5.059 4.550 0.545 0.000 0.334 195 Y C -1.426 174.371 175.900 -0.172 0.000 1.182 195 Y CA -1.851 56.175 58.100 -0.123 0.000 1.102 195 Y CB 0.384 38.776 38.460 -0.112 0.000 1.343 195 Y HN -0.236 nan 8.280 nan 0.000 0.463 196 D N 2.665 123.014 120.400 -0.084 0.000 2.542 196 D HA 0.015 4.980 4.640 0.542 0.000 0.242 196 D C 0.630 176.762 176.300 -0.281 0.000 1.207 196 D CA 0.454 54.350 54.000 -0.174 0.000 1.172 196 D CB 0.497 41.276 40.800 -0.036 0.000 1.126 196 D HN 0.707 nan 8.370 nan 0.000 0.500 197 L N 2.900 123.706 121.223 -0.696 0.000 2.095 197 L HA 0.007 4.672 4.340 0.542 0.000 0.204 197 L C 1.538 178.205 176.870 -0.338 0.000 1.080 197 L CA 1.494 55.917 54.840 -0.695 0.000 0.759 197 L CB -0.444 40.907 42.059 -1.181 0.000 0.914 197 L HN 0.114 nan 8.230 nan 0.000 0.439 198 F N 0.136 119.996 119.950 -0.150 0.000 2.293 198 F HA 0.130 4.988 4.527 0.552 0.000 0.300 198 F C 2.452 178.217 175.800 -0.058 0.000 1.086 198 F CA 0.679 58.628 58.000 -0.086 0.000 1.375 198 F CB -1.669 37.289 39.000 -0.069 0.000 1.045 198 F HN 0.187 nan 8.300 nan 0.000 0.516 199 G N -0.369 108.474 108.800 0.072 0.000 2.712 199 G HA2 0.198 4.484 3.960 0.542 0.000 0.212 199 G HA3 0.198 4.484 3.960 0.542 0.000 0.212 199 G C 0.805 175.720 174.900 0.026 0.000 1.142 199 G CA 0.323 45.449 45.100 0.044 0.000 0.789 199 G HN 0.424 nan 8.290 nan 0.000 0.535 200 A N 1.031 123.860 122.820 0.013 0.000 2.546 200 A HA 0.300 4.946 4.320 0.542 0.000 0.243 200 A C 1.448 179.037 177.584 0.010 0.000 1.063 200 A CA 0.684 52.724 52.037 0.006 0.000 0.757 200 A CB 0.241 19.234 19.000 -0.013 0.000 0.991 200 A HN 0.580 nan 8.150 nan 0.000 0.503 201 E N 3.025 123.228 120.200 0.004 0.000 2.150 201 E HA -0.114 4.561 4.350 0.542 0.000 0.193 201 E C -1.085 175.515 176.600 -0.000 0.000 0.985 201 E CA 1.145 57.548 56.400 0.005 0.000 0.814 201 E CB -0.817 28.886 29.700 0.005 0.000 0.752 201 E HN 0.534 nan 8.360 nan 0.000 0.466 202 P HA -0.039 nan 4.420 nan 0.000 0.229 202 P C 1.308 178.597 177.300 -0.020 0.000 1.160 202 P CA 0.580 63.666 63.100 -0.024 0.000 0.777 202 P CB 0.191 31.858 31.700 -0.057 0.000 0.814 203 V N -0.537 119.370 119.914 -0.012 0.000 2.331 203 V HA -0.136 4.310 4.120 0.542 0.000 0.242 203 V C 2.306 178.426 176.094 0.043 0.000 1.034 203 V CA 2.243 64.553 62.300 0.017 0.000 1.027 203 V CB -1.749 30.098 31.823 0.039 0.000 0.667 203 V HN 0.104 nan 8.190 nan 0.000 0.457 204 T N 0.778 115.354 114.554 0.036 0.000 2.833 204 T HA -0.151 4.525 4.350 0.542 0.000 0.269 204 T C 2.020 176.735 174.700 0.023 0.000 1.054 204 T CA 1.579 63.696 62.100 0.028 0.000 1.135 204 T CB -0.384 68.497 68.868 0.022 0.000 0.869 204 T HN 0.529 nan 8.240 nan 0.000 0.466 205 A N 1.416 124.251 122.820 0.025 0.000 1.898 205 A HA 0.210 4.855 4.320 0.542 0.000 0.216 205 A C 2.623 180.241 177.584 0.056 0.000 1.181 205 A CA 1.682 53.734 52.037 0.026 0.000 0.620 205 A CB -1.017 17.996 19.000 0.021 0.000 0.819 205 A HN 0.505 nan 8.150 nan 0.000 0.442 206 A N -0.416 122.461 122.820 0.095 0.000 2.014 206 A HA 0.298 4.943 4.320 0.542 0.000 0.218 206 A C 2.399 180.135 177.584 0.252 0.000 1.163 206 A CA 1.678 53.839 52.037 0.207 0.000 0.652 206 A CB -0.785 18.337 19.000 0.205 0.000 0.808 206 A HN 0.892 nan 8.150 nan 0.000 0.449 207 A N 0.235 123.121 122.820 0.110 0.000 1.835 207 A HA 0.172 4.817 4.320 0.542 0.000 0.215 207 A C 2.523 180.107 177.584 0.000 0.000 1.199 207 A CA 2.064 54.119 52.037 0.030 0.000 0.615 207 A CB -1.230 17.763 19.000 -0.013 0.000 0.838 207 A HN 1.073 nan 8.150 nan 0.000 0.444 208 A N -0.362 122.453 122.820 -0.009 0.000 1.972 208 A HA 0.173 4.818 4.320 0.542 0.000 0.219 208 A C 2.412 179.958 177.584 -0.064 0.000 1.169 208 A CA 2.001 54.017 52.037 -0.037 0.000 0.635 208 A CB -0.916 18.066 19.000 -0.031 0.000 0.810 208 A HN 1.119 nan 8.150 nan 0.000 0.446 209 A N -1.028 121.751 122.820 -0.068 0.000 2.019 209 A HA -0.110 4.536 4.320 0.542 0.000 0.219 209 A C 1.717 179.057 177.584 -0.406 0.000 1.164 209 A CA 1.805 53.706 52.037 -0.226 0.000 0.644 209 A CB -0.597 18.242 19.000 -0.267 0.000 0.805 209 A HN 0.700 nan 8.150 nan 0.000 0.449 210 H N -2.341 116.690 119.070 -0.065 0.000 2.755 210 H HA 0.402 5.295 4.556 0.562 0.000 0.273 210 H C 1.352 176.556 175.328 -0.207 0.000 1.055 210 H CA 0.231 56.206 56.048 -0.121 0.000 1.191 210 H CB 0.464 30.136 29.762 -0.149 0.000 1.536 210 H HN 0.544 nan 8.280 nan 0.000 0.529 211 G N 1.021 109.766 108.800 -0.092 0.000 2.160 211 G HA2 -0.279 4.006 3.960 0.542 0.000 0.251 211 G HA3 -0.279 4.006 3.960 0.542 0.000 0.251 211 G C 0.089 174.878 174.900 -0.185 0.000 1.008 211 G CA 0.068 45.099 45.100 -0.115 0.000 0.724 211 G HN 0.179 nan 8.290 nan 0.000 0.514 212 K N 0.227 120.464 120.400 -0.272 0.000 2.211 212 K HA 0.681 5.327 4.320 0.542 0.000 0.237 212 K C 1.056 177.530 176.600 -0.211 0.000 1.002 212 K CA 0.122 56.196 56.287 -0.355 0.000 0.885 212 K CB 0.972 33.004 32.500 -0.781 0.000 1.136 212 K HN 0.414 nan 8.250 nan 0.000 0.448 213 T N -2.092 112.351 114.554 -0.185 0.000 2.816 213 T HA 0.201 4.876 4.350 0.542 0.000 0.282 213 T C -1.836 172.764 174.700 -0.168 0.000 0.993 213 T CA -1.383 60.617 62.100 -0.168 0.000 0.994 213 T CB 0.783 69.537 68.868 -0.189 0.000 1.025 213 T HN 0.141 nan 8.240 nan 0.000 0.529 214 P HA 0.072 nan 4.420 nan 0.000 0.217 214 P C 1.691 178.845 177.300 -0.244 0.000 1.151 214 P CA 1.286 64.293 63.100 -0.155 0.000 0.828 214 P CB -0.414 31.242 31.700 -0.073 0.000 0.788 215 A N 0.121 122.539 122.820 -0.670 0.000 1.908 215 A HA -0.278 4.367 4.320 0.542 0.000 0.218 215 A C 2.233 179.786 177.584 -0.052 0.000 1.181 215 A CA 1.774 53.494 52.037 -0.527 0.000 0.627 215 A CB -1.429 17.220 19.000 -0.585 0.000 0.818 215 A HN 0.223 nan 8.150 nan 0.000 0.445 216 Q N -0.943 118.827 119.800 -0.050 0.000 2.230 216 Q HA 0.029 4.695 4.340 0.542 0.000 0.202 216 Q C 2.341 178.488 176.000 0.244 0.000 0.963 216 Q CA 0.964 56.819 55.803 0.087 0.000 0.866 216 Q CB -0.308 28.446 28.738 0.027 0.000 0.931 216 Q HN 0.704 nan 8.270 nan 0.000 0.452 217 A N 0.330 123.261 122.820 0.183 0.000 1.898 217 A HA -0.117 4.528 4.320 0.542 0.000 0.216 217 A C 2.293 180.016 177.584 0.233 0.000 1.181 217 A CA 1.116 53.310 52.037 0.263 0.000 0.620 217 A CB -0.571 18.528 19.000 0.164 0.000 0.819 217 A HN 0.189 nan 8.150 nan 0.000 0.442 218 V N -0.012 120.042 119.914 0.232 0.000 2.233 218 V HA -0.250 4.196 4.120 0.542 0.000 0.247 218 V C 2.482 178.808 176.094 0.388 0.000 1.050 218 V CA 1.884 64.359 62.300 0.291 0.000 1.010 218 V CB -0.941 31.097 31.823 0.358 0.000 0.637 218 V HN 0.457 nan 8.190 nan 0.000 0.444 219 L N -0.036 121.399 121.223 0.353 0.000 2.013 219 L HA -0.204 4.461 4.340 0.542 0.000 0.212 219 L C 2.578 179.544 176.870 0.160 0.000 1.073 219 L CA 2.021 57.046 54.840 0.309 0.000 0.753 219 L CB -1.291 40.868 42.059 0.166 0.000 0.890 219 L HN 0.310 nan 8.230 nan 0.000 0.432 220 R N -1.330 119.197 120.500 0.046 0.000 2.127 220 R HA -0.249 4.416 4.340 0.542 0.000 0.238 220 R C 2.130 178.387 176.300 -0.072 0.000 1.134 220 R CA 1.474 57.468 56.100 -0.177 0.000 0.975 220 R CB -0.891 29.113 30.300 -0.493 0.000 0.865 220 R HN 0.501 nan 8.270 nan 0.000 0.447 221 W N 0.597 121.823 121.300 -0.122 0.000 2.354 221 W HA -0.221 4.755 4.660 0.526 0.000 0.315 221 W C 1.931 178.357 176.519 -0.154 0.000 1.206 221 W CA 2.105 59.361 57.345 -0.148 0.000 1.290 221 W CB -0.701 28.673 29.460 -0.143 0.000 1.152 221 W HN 0.193 nan 8.180 nan 0.000 0.489 222 H N 0.303 119.299 119.070 -0.125 0.000 2.289 222 H HA -0.221 4.656 4.556 0.535 0.000 0.296 222 H C 2.365 177.457 175.328 -0.393 0.000 1.091 222 H CA 2.455 58.313 56.048 -0.316 0.000 1.274 222 H CB -0.997 28.787 29.762 0.036 0.000 1.364 222 H HN 0.246 nan 8.280 nan 0.000 0.490 223 L N 0.658 121.847 121.223 -0.056 0.000 2.013 223 L HA -0.256 4.409 4.340 0.542 0.000 0.212 223 L C 2.700 179.443 176.870 -0.211 0.000 1.073 223 L CA 1.477 56.256 54.840 -0.102 0.000 0.753 223 L CB -0.480 41.525 42.059 -0.091 0.000 0.890 223 L HN 0.307 nan 8.230 nan 0.000 0.432 224 Q N -0.270 119.372 119.800 -0.263 0.000 2.291 224 Q HA -0.185 4.480 4.340 0.542 0.000 0.205 224 Q C 2.012 177.788 176.000 -0.375 0.000 0.970 224 Q CA 1.005 56.648 55.803 -0.267 0.000 0.876 224 Q CB -0.009 28.597 28.738 -0.220 0.000 0.935 224 Q HN 0.436 nan 8.270 nan 0.000 0.455 225 K N -0.650 119.371 120.400 -0.632 0.000 2.439 225 K HA -0.021 4.624 4.320 0.542 0.000 0.197 225 K C 1.004 177.042 176.600 -0.938 0.000 1.041 225 K CA 0.661 56.383 56.287 -0.942 0.000 0.970 225 K CB 0.278 31.848 32.500 -1.550 0.000 0.773 225 K HN 0.367 nan 8.250 nan 0.000 0.479 226 G N 0.244 108.668 108.800 -0.626 0.000 2.179 226 G HA2 -0.203 4.082 3.960 0.542 0.000 0.220 226 G HA3 -0.203 4.082 3.960 0.542 0.000 0.220 226 G C -0.108 174.750 174.900 -0.071 0.000 0.990 226 G CA -0.500 44.426 45.100 -0.291 0.000 0.646 226 G HN 0.079 nan 8.290 nan 0.000 0.517 227 F N 0.515 120.423 119.950 -0.071 0.000 2.380 227 F HA 0.638 5.493 4.527 0.546 0.000 0.325 227 F C 0.895 176.693 175.800 -0.003 0.000 1.136 227 F CA -1.719 56.255 58.000 -0.045 0.000 1.171 227 F CB 0.912 39.869 39.000 -0.071 0.000 1.230 227 F HN -0.048 nan 8.300 nan 0.000 0.554 228 V N 3.108 123.168 119.914 0.244 0.000 2.394 228 V HA 0.602 5.048 4.120 0.542 0.000 0.282 228 V C -0.218 175.947 176.094 0.118 0.000 1.031 228 V CA -0.659 61.775 62.300 0.222 0.000 0.881 228 V CB 1.282 33.279 31.823 0.289 0.000 0.982 228 V HN 0.610 nan 8.190 nan 0.000 0.451 229 V N 2.754 122.696 119.914 0.047 0.000 3.001 229 V HA 0.755 5.201 4.120 0.542 0.000 0.314 229 V C -0.906 175.123 176.094 -0.109 0.000 1.099 229 V CA -0.955 61.164 62.300 -0.302 0.000 0.989 229 V CB 1.898 33.575 31.823 -0.244 0.000 1.040 229 V HN 0.763 nan 8.190 nan 0.000 0.434 230 F N 0.177 120.102 119.950 -0.041 0.000 3.159 230 F HA 0.648 5.500 4.527 0.541 0.000 0.394 230 F C -3.077 172.720 175.800 -0.006 0.000 1.214 230 F CA -2.103 55.867 58.000 -0.051 0.000 1.241 230 F CB 0.182 39.071 39.000 -0.186 0.000 2.238 230 F HN 0.295 nan 8.300 nan 0.000 0.658 231 P HA 0.146 nan 4.420 nan 0.000 0.272 231 P C -0.463 176.887 177.300 0.084 0.000 1.223 231 P CA -0.229 62.918 63.100 0.078 0.000 0.784 231 P CB 1.233 33.009 31.700 0.126 0.000 0.923 232 K N 1.299 121.735 120.400 0.059 0.000 2.207 232 K HA 0.602 5.247 4.320 0.542 0.000 0.255 232 K C -1.163 175.493 176.600 0.093 0.000 0.941 232 K CA -0.433 55.855 56.287 0.000 0.000 0.825 232 K CB 1.171 33.630 32.500 -0.067 0.000 1.119 232 K HN 0.445 nan 8.250 nan 0.000 0.430 233 S N 2.363 118.164 115.700 0.169 0.000 2.548 233 S HA 0.222 5.017 4.470 0.542 0.000 0.278 233 S C 0.027 174.732 174.600 0.175 0.000 1.150 233 S CA -0.524 57.767 58.200 0.152 0.000 0.907 233 S CB 0.921 64.206 63.200 0.141 0.000 1.108 233 S HN 0.362 nan 8.310 nan 0.000 0.459 234 V N 2.171 122.145 119.914 0.100 0.000 3.649 234 V HA 0.467 4.913 4.120 0.542 0.000 0.275 234 V C 0.535 176.667 176.094 0.064 0.000 1.281 234 V CA 0.161 62.513 62.300 0.087 0.000 1.143 234 V CB -0.974 30.876 31.823 0.046 0.000 0.892 234 V HN 0.622 nan 8.190 nan 0.000 0.441 235 R N 0.928 121.465 120.500 0.062 0.000 2.255 235 R HA 0.449 5.114 4.340 0.542 0.000 0.326 235 R C 1.318 177.644 176.300 0.044 0.000 0.986 235 R CA -0.513 55.614 56.100 0.045 0.000 0.847 235 R CB 1.423 31.746 30.300 0.039 0.000 1.111 235 R HN 0.185 nan 8.270 nan 0.000 0.452 236 R N 2.618 123.136 120.500 0.031 0.000 2.113 236 R HA -0.273 4.392 4.340 0.542 0.000 0.244 236 R C 0.683 177.007 176.300 0.040 0.000 1.142 236 R CA 2.248 58.365 56.100 0.029 0.000 0.953 236 R CB 0.140 30.452 30.300 0.020 0.000 0.860 236 R HN 0.675 nan 8.270 nan 0.000 0.438 237 E N -0.146 120.073 120.200 0.032 0.000 2.070 237 E HA -0.236 4.440 4.350 0.542 0.000 0.197 237 E C 2.215 178.838 176.600 0.040 0.000 1.004 237 E CA 1.945 58.362 56.400 0.027 0.000 0.805 237 E CB -0.165 29.545 29.700 0.017 0.000 0.744 237 E HN 0.395 nan 8.360 nan 0.000 0.451 238 R N 0.406 120.936 120.500 0.050 0.000 2.092 238 R HA -0.058 4.607 4.340 0.542 0.000 0.231 238 R C 2.494 178.867 176.300 0.121 0.000 1.119 238 R CA 1.030 57.171 56.100 0.069 0.000 0.970 238 R CB -0.415 29.927 30.300 0.070 0.000 0.864 238 R HN 0.178 nan 8.270 nan 0.000 0.440 239 L N 0.515 121.820 121.223 0.136 0.000 2.012 239 L HA -0.204 4.461 4.340 0.542 0.000 0.210 239 L C 2.228 179.247 176.870 0.249 0.000 1.073 239 L CA 1.571 56.559 54.840 0.246 0.000 0.748 239 L CB -0.501 41.660 42.059 0.169 0.000 0.891 239 L HN 0.221 nan 8.230 nan 0.000 0.431 240 E N -0.069 120.205 120.200 0.122 0.000 2.047 240 E HA -0.253 4.422 4.350 0.542 0.000 0.191 240 E C 2.165 178.800 176.600 0.058 0.000 0.987 240 E CA 1.240 57.679 56.400 0.064 0.000 0.799 240 E CB -0.014 29.707 29.700 0.035 0.000 0.752 240 E HN 0.441 nan 8.360 nan 0.000 0.449 241 E N 0.775 121.008 120.200 0.055 0.000 2.058 241 E HA -0.236 4.440 4.350 0.542 0.000 0.194 241 E C 1.576 178.210 176.600 0.057 0.000 0.997 241 E CA 1.358 57.778 56.400 0.033 0.000 0.801 241 E CB 0.024 29.727 29.700 0.005 0.000 0.746 241 E HN 0.143 nan 8.360 nan 0.000 0.450 242 N N 0.644 119.410 118.700 0.111 0.000 2.381 242 N HA -0.135 4.931 4.740 0.542 0.000 0.182 242 N C 1.678 177.285 175.510 0.162 0.000 1.025 242 N CA 0.588 53.729 53.050 0.152 0.000 0.888 242 N CB -0.220 38.400 38.487 0.222 0.000 0.965 242 N HN 0.251 nan 8.380 nan 0.000 0.438 243 L N 0.510 121.807 121.223 0.123 0.000 2.341 243 L HA 0.134 4.799 4.340 0.542 0.000 0.214 243 L C -0.026 176.913 176.870 0.114 0.000 1.115 243 L CA 1.032 55.893 54.840 0.035 0.000 0.820 243 L CB -0.162 41.731 42.059 -0.277 0.000 0.944 243 L HN -0.168 nan 8.230 nan 0.000 0.452 244 D N -0.093 120.352 120.400 0.075 0.000 2.494 244 D HA 0.251 5.217 4.640 0.542 0.000 0.217 244 D C 0.394 176.724 176.300 0.050 0.000 1.153 244 D CA 0.407 54.461 54.000 0.090 0.000 0.954 244 D CB 0.273 41.108 40.800 0.058 0.000 1.034 244 D HN 0.132 nan 8.370 nan 0.000 0.518 245 V N 0.459 120.317 119.914 -0.094 0.000 3.486 245 V HA 0.321 4.766 4.120 0.542 0.000 0.335 245 V C 0.340 176.059 176.094 -0.625 0.000 1.506 245 V CA -0.409 61.753 62.300 -0.231 0.000 1.206 245 V CB -1.251 30.376 31.823 -0.327 0.000 1.049 245 V HN 0.143 nan 8.190 nan 0.000 0.502 246 F N 0.133 120.125 119.950 0.070 0.000 2.695 246 F HA 0.425 5.325 4.527 0.622 0.000 0.303 246 F C 1.764 177.590 175.800 0.043 0.000 1.091 246 F CA -0.104 57.903 58.000 0.012 0.000 1.300 246 F CB 0.023 39.023 39.000 0.000 0.000 1.071 246 F HN 0.131 nan 8.300 nan 0.000 0.578 247 D N 1.082 121.602 120.400 0.200 0.000 2.087 247 D HA -0.092 4.873 4.640 0.542 0.000 0.203 247 D C 1.232 177.683 176.300 0.251 0.000 0.976 247 D CA 1.342 55.485 54.000 0.239 0.000 0.865 247 D CB -0.461 40.495 40.800 0.262 0.000 1.005 247 D HN 0.103 nan 8.370 nan 0.000 0.449 248 F N 0.567 120.495 119.950 -0.036 0.000 2.112 248 F HA 0.510 4.983 4.527 -0.091 0.000 0.268 248 F C -0.478 175.265 175.800 -0.094 0.000 1.100 248 F CA -1.065 56.902 58.000 -0.056 0.000 1.170 248 F CB -0.338 38.597 39.000 -0.109 0.000 1.714 248 F HN -0.188 nan 8.300 nan 0.000 0.525 249 D N -0.465 119.763 120.400 -0.287 0.000 2.484 249 D HA 0.375 5.340 4.640 0.542 0.000 0.206 249 D C -1.249 174.889 176.300 -0.270 0.000 1.322 249 D CA -0.296 53.496 54.000 -0.347 0.000 0.913 249 D CB 1.151 41.886 40.800 -0.110 0.000 1.559 249 D HN 0.401 nan 8.370 nan 0.000 0.565 250 L N 1.398 122.420 121.223 -0.334 0.000 2.479 250 L HA 0.367 5.032 4.340 0.542 0.000 0.270 250 L C 1.304 178.188 176.870 0.024 0.000 1.236 250 L CA 0.161 54.931 54.840 -0.117 0.000 0.823 250 L CB 0.085 42.120 42.059 -0.039 0.000 1.098 250 L HN 0.501 nan 8.230 nan 0.000 0.500 251 T N -3.242 111.384 114.554 0.120 0.000 2.909 251 T HA 0.244 4.919 4.350 0.542 0.000 0.286 251 T C 0.692 175.432 174.700 0.067 0.000 1.002 251 T CA -0.771 61.386 62.100 0.095 0.000 1.074 251 T CB 0.953 69.890 68.868 0.114 0.000 0.984 251 T HN 0.485 nan 8.240 nan 0.000 0.495 252 D N 1.729 122.156 120.400 0.045 0.000 2.157 252 D HA -0.137 4.829 4.640 0.542 0.000 0.191 252 D C 2.083 178.412 176.300 0.049 0.000 1.004 252 D CA 1.882 55.904 54.000 0.038 0.000 0.854 252 D CB -0.663 40.153 40.800 0.025 0.000 0.936 252 D HN 0.727 nan 8.370 nan 0.000 0.446 253 T N 0.284 114.867 114.554 0.048 0.000 2.867 253 T HA -0.087 4.588 4.350 0.542 0.000 0.268 253 T C 1.770 176.501 174.700 0.052 0.000 1.057 253 T CA 0.972 63.098 62.100 0.044 0.000 1.136 253 T CB -0.092 68.799 68.868 0.038 0.000 0.874 253 T HN 0.280 nan 8.240 nan 0.000 0.466 254 E N 0.383 120.625 120.200 0.070 0.000 2.107 254 E HA 0.026 4.702 4.350 0.542 0.000 0.191 254 E C 2.085 178.725 176.600 0.067 0.000 0.982 254 E CA 0.627 57.072 56.400 0.076 0.000 0.809 254 E CB -0.109 29.668 29.700 0.128 0.000 0.756 254 E HN 0.454 nan 8.360 nan 0.000 0.459 255 I N 0.836 121.466 120.570 0.100 0.000 2.315 255 I HA -0.229 4.267 4.170 0.542 0.000 0.248 255 I C 2.468 178.676 176.117 0.152 0.000 1.117 255 I CA 0.702 62.109 61.300 0.179 0.000 1.404 255 I CB -0.222 37.883 38.000 0.175 0.000 1.071 255 I HN 0.094 nan 8.210 nan 0.000 0.419 256 A N 0.807 123.683 122.820 0.092 0.000 1.902 256 A HA -0.180 4.465 4.320 0.542 0.000 0.217 256 A C 2.514 180.120 177.584 0.037 0.000 1.181 256 A CA 1.836 53.916 52.037 0.071 0.000 0.623 256 A CB -0.744 18.285 19.000 0.048 0.000 0.818 256 A HN 0.433 nan 8.150 nan 0.000 0.443 257 A N -0.460 122.368 122.820 0.013 0.000 2.015 257 A HA -0.003 4.642 4.320 0.542 0.000 0.219 257 A C 2.043 179.580 177.584 -0.080 0.000 1.163 257 A CA 1.451 53.476 52.037 -0.020 0.000 0.646 257 A CB -0.511 18.482 19.000 -0.012 0.000 0.806 257 A HN 0.519 nan 8.150 nan 0.000 0.448 258 I N -0.656 119.823 120.570 -0.151 0.000 2.480 258 I HA -0.118 4.377 4.170 0.542 0.000 0.251 258 I C 1.595 177.514 176.117 -0.330 0.000 1.124 258 I CA 0.846 61.922 61.300 -0.374 0.000 1.444 258 I CB -0.313 37.245 38.000 -0.736 0.000 1.098 258 I HN 0.133 nan 8.210 nan 0.000 0.428 259 D N 1.524 121.878 120.400 -0.077 0.000 2.149 259 D HA -0.157 4.808 4.640 0.542 0.000 0.198 259 D C 2.155 178.482 176.300 0.044 0.000 0.990 259 D CA 1.461 55.532 54.000 0.118 0.000 0.839 259 D CB -0.136 40.787 40.800 0.205 0.000 0.948 259 D HN 0.319 nan 8.370 nan 0.000 0.460 260 A N 0.136 122.959 122.820 0.005 0.000 2.216 260 A HA -0.059 4.586 4.320 0.542 0.000 0.214 260 A C 1.994 179.572 177.584 -0.010 0.000 1.160 260 A CA 0.501 52.540 52.037 0.005 0.000 0.725 260 A CB -0.586 18.415 19.000 0.003 0.000 0.784 260 A HN 0.194 nan 8.150 nan 0.000 0.472 261 M N -0.407 119.169 119.600 -0.040 0.000 2.476 261 M HA -0.024 4.781 4.480 0.542 0.000 0.262 261 M C 0.235 176.536 176.300 0.002 0.000 1.079 261 M CA 0.443 55.724 55.300 -0.031 0.000 1.104 261 M CB -0.269 32.293 32.600 -0.064 0.000 1.409 261 M HN 0.192 nan 8.290 nan 0.000 0.467 262 D N 1.881 122.292 120.400 0.018 0.000 2.374 262 D HA 0.107 5.072 4.640 0.542 0.000 0.240 262 D C -1.503 174.814 176.300 0.030 0.000 1.229 262 D CA -2.000 52.022 54.000 0.038 0.000 0.895 262 D CB 0.982 41.811 40.800 0.048 0.000 1.046 262 D HN 0.001 nan 8.370 nan 0.000 0.498 263 P HA -0.056 nan 4.420 nan 0.000 0.217 263 P C 0.944 178.257 177.300 0.022 0.000 1.148 263 P CA 1.656 64.767 63.100 0.017 0.000 0.834 263 P CB 0.186 31.892 31.700 0.009 0.000 0.783 264 G N -0.314 108.506 108.800 0.034 0.000 2.176 264 G HA2 -0.210 4.076 3.960 0.542 0.000 0.232 264 G HA3 -0.210 4.076 3.960 0.542 0.000 0.232 264 G C 0.381 175.301 174.900 0.034 0.000 0.986 264 G CA 0.432 45.550 45.100 0.030 0.000 0.643 264 G HN 0.531 nan 8.290 nan 0.000 0.522 265 D N 0.095 120.516 120.400 0.036 0.000 2.368 265 D HA 0.408 5.374 4.640 0.542 0.000 0.218 265 D C 1.688 178.015 176.300 0.046 0.000 1.112 265 D CA 0.360 54.377 54.000 0.029 0.000 0.834 265 D CB -0.480 40.326 40.800 0.010 0.000 0.953 265 D HN 1.533 nan 8.370 nan 0.000 0.505 266 G N 0.862 109.724 108.800 0.104 0.000 2.168 266 G HA2 -0.371 3.914 3.960 0.542 0.000 0.257 266 G HA3 -0.371 3.914 3.960 0.542 0.000 0.257 266 G C 1.090 176.000 174.900 0.017 0.000 0.997 266 G CA 0.888 46.095 45.100 0.177 0.000 0.708 266 G HN 0.624 nan 8.290 nan 0.000 0.520 267 S N -1.093 114.606 115.700 -0.001 0.000 2.522 267 S HA 0.260 5.055 4.470 0.542 0.000 0.227 267 S C 2.188 176.718 174.600 -0.117 0.000 0.986 267 S CA 1.289 59.451 58.200 -0.065 0.000 0.929 267 S CB 0.201 63.373 63.200 -0.046 0.000 0.769 267 S HN 1.353 nan 8.310 nan 0.000 0.529 268 G N 1.059 109.808 108.800 -0.085 0.000 2.813 268 G HA2 0.056 4.341 3.960 0.542 0.000 0.209 268 G HA3 0.056 4.341 3.960 0.542 0.000 0.209 268 G C 0.566 175.340 174.900 -0.210 0.000 1.150 268 G CA -0.622 44.401 45.100 -0.130 0.000 0.785 268 G HN 0.450 nan 8.290 nan 0.000 0.535 269 R N 0.074 120.262 120.500 -0.520 0.000 2.585 269 R HA 0.230 4.895 4.340 0.542 0.000 0.275 269 R C 0.593 176.737 176.300 -0.260 0.000 1.018 269 R CA -0.080 55.565 56.100 -0.759 0.000 1.072 269 R CB 0.905 30.572 30.300 -1.055 0.000 0.953 269 R HN 0.020 nan 8.270 nan 0.000 0.419 270 V N 1.870 121.745 119.914 -0.065 0.000 3.455 270 V HA 0.049 4.494 4.120 0.542 0.000 0.250 270 V C 0.604 176.776 176.094 0.129 0.000 1.230 270 V CA 0.788 63.120 62.300 0.052 0.000 1.105 270 V CB 1.126 33.034 31.823 0.141 0.000 0.850 270 V HN 0.772 nan 8.190 nan 0.000 0.461 271 S N -0.790 115.023 115.700 0.188 0.000 2.753 271 S HA 0.771 5.567 4.470 0.542 0.000 0.302 271 S C 0.119 174.898 174.600 0.299 0.000 1.104 271 S CA 0.069 58.475 58.200 0.343 0.000 0.968 271 S CB 1.457 65.087 63.200 0.717 0.000 1.278 271 S HN 0.451 nan 8.310 nan 0.000 0.549 272 A N 1.514 124.578 122.820 0.407 0.000 2.425 272 A HA 0.313 4.958 4.320 0.542 0.000 0.249 272 A C -0.063 177.785 177.584 0.441 0.000 1.084 272 A CA -0.041 52.186 52.037 0.316 0.000 0.781 272 A CB -0.232 18.855 19.000 0.144 0.000 1.019 272 A HN 0.828 nan 8.150 nan 0.000 0.490 273 H N 3.789 122.988 119.070 0.215 0.000 2.548 273 H HA 0.232 5.113 4.556 0.542 0.000 0.331 273 H C -1.809 173.674 175.328 0.259 0.000 1.093 273 H CA -1.765 54.421 56.048 0.231 0.000 1.367 273 H CB 1.609 31.434 29.762 0.106 0.000 1.455 273 H HN 0.333 nan 8.280 nan 0.000 0.519 274 P HA -0.151 nan 4.420 nan 0.000 0.216 274 P C 0.595 178.002 177.300 0.178 0.000 1.150 274 P CA 1.149 64.391 63.100 0.236 0.000 0.843 274 P CB 0.304 32.109 31.700 0.175 0.000 0.787 275 D N -0.474 120.150 120.400 0.373 0.000 2.390 275 D HA -0.079 4.886 4.640 0.542 0.000 0.235 275 D C 1.043 177.426 176.300 0.139 0.000 1.040 275 D CA 0.699 54.866 54.000 0.279 0.000 0.923 275 D CB -0.203 40.761 40.800 0.274 0.000 0.886 275 D HN 0.476 nan 8.370 nan 0.000 0.532 276 E N -0.883 119.368 120.200 0.085 0.000 2.606 276 E HA 0.125 4.800 4.350 0.542 0.000 0.224 276 E C -0.062 176.450 176.600 -0.146 0.000 0.930 276 E CA -0.055 56.333 56.400 -0.019 0.000 1.125 276 E CB 1.372 31.074 29.700 0.004 0.000 1.123 276 E HN -0.080 nan 8.360 nan 0.000 0.522 277 V N 3.246 123.004 119.914 -0.260 0.000 2.348 277 V HA 0.165 4.611 4.120 0.542 0.000 0.270 277 V C -0.135 175.738 176.094 -0.369 0.000 1.037 277 V CA -0.493 61.510 62.300 -0.495 0.000 0.872 277 V CB 1.025 32.137 31.823 -1.184 0.000 1.002 277 V HN 0.094 nan 8.190 nan 0.000 0.464 278 D N 0.000 120.210 120.400 -0.316 0.000 6.856 278 D HA 0.000 4.965 4.640 0.542 0.000 0.175 278 D CA 0.000 53.845 54.000 -0.258 0.000 0.868 278 D CB 0.000 40.699 40.800 -0.168 0.000 0.688 278 D HN 0.000 nan 8.370 nan 0.000 0.683