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 3ohc_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 N N 0.242 118.931 118.700 -0.019 0.000 2.562 3 N HA 0.419 5.159 4.740 -0.000 0.000 0.176 3 N C -0.353 175.140 175.510 -0.028 0.000 1.694 3 N CA -0.323 52.713 53.050 -0.025 0.000 1.152 3 N CB -0.051 38.421 38.487 -0.026 0.000 1.865 3 N HN 0.249 nan 8.380 nan 0.000 0.301 4 K N 0.989 121.370 120.400 -0.031 0.000 7.036 4 K HA -0.114 4.206 4.320 -0.000 0.000 0.759 4 K C 0.142 176.701 176.600 -0.068 0.000 2.417 4 K CA 0.231 56.496 56.287 -0.036 0.000 1.750 4 K CB -1.095 31.400 32.500 -0.009 0.000 1.984 4 K HN 0.589 nan 8.250 nan 0.000 0.300 5 I N 0.705 121.202 120.570 -0.121 0.000 3.004 5 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 5 I C 0.545 176.618 176.117 -0.073 0.000 1.144 5 I CA -0.005 61.221 61.300 -0.124 0.000 1.353 5 I CB 0.513 38.367 38.000 -0.244 0.000 1.417 5 I HN 0.673 nan 8.210 nan 0.000 0.602 6 H N 6.032 125.019 119.070 -0.140 0.000 3.015 6 H HA 0.248 4.804 4.556 -0.000 0.000 0.268 6 H C -1.629 173.605 175.328 -0.157 0.000 1.113 6 H CA -1.578 54.351 56.048 -0.199 0.000 1.479 6 H CB 0.744 30.422 29.762 -0.141 0.000 1.493 6 H HN 0.420 nan 8.280 nan 0.000 0.486 7 P HA -0.226 nan 4.420 nan 0.000 0.223 7 P C 1.245 178.622 177.300 0.130 0.000 1.144 7 P CA 0.838 64.012 63.100 0.125 0.000 0.783 7 P CB 0.375 32.094 31.700 0.032 0.000 0.771 8 I N 0.383 121.028 120.570 0.126 0.000 2.162 8 I HA -0.071 4.099 4.170 -0.000 0.000 0.238 8 I C 2.636 178.672 176.117 -0.134 0.000 1.076 8 I CA 1.897 63.190 61.300 -0.012 0.000 1.353 8 I CB -2.131 35.831 38.000 -0.062 0.000 1.063 8 I HN 0.021 nan 8.210 nan 0.000 0.408 9 G N -0.398 108.279 108.800 -0.205 0.000 2.559 9 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 9 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 9 G C 1.549 176.441 174.900 -0.013 0.000 1.126 9 G CA 0.069 45.067 45.100 -0.170 0.000 0.778 9 G HN 0.266 nan 8.290 nan 0.000 0.543 10 F N 1.397 121.278 119.950 -0.115 0.000 2.317 10 F HA 0.234 4.761 4.527 -0.000 0.000 0.293 10 F C 2.311 178.065 175.800 -0.076 0.000 1.085 10 F CA 0.352 58.309 58.000 -0.071 0.000 1.390 10 F CB 0.177 39.161 39.000 -0.025 0.000 1.077 10 F HN -0.059 nan 8.300 nan 0.000 0.517 11 R N 0.217 120.607 120.500 -0.184 0.000 2.246 11 R HA 0.041 4.381 4.340 -0.000 0.000 0.199 11 R C 2.177 178.323 176.300 -0.257 0.000 0.984 11 R CA 0.065 56.003 56.100 -0.270 0.000 1.015 11 R CB -1.272 28.940 30.300 -0.146 0.000 0.930 11 R HN 0.278 nan 8.270 nan 0.000 0.475 12 L N 0.986 122.033 121.223 -0.293 0.000 2.198 12 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 12 L C 1.873 178.445 176.870 -0.498 0.000 1.084 12 L CA 2.304 56.844 54.840 -0.499 0.000 0.779 12 L CB -1.346 40.327 42.059 -0.643 0.000 0.890 12 L HN 0.282 nan 8.230 nan 0.000 0.439 13 G N -1.406 107.217 108.800 -0.294 0.000 2.394 13 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 13 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 13 G C 1.170 176.015 174.900 -0.092 0.000 1.165 13 G CA 0.583 45.598 45.100 -0.142 0.000 0.784 13 G HN 0.363 nan 8.290 nan 0.000 0.535 14 I N -1.901 118.592 120.570 -0.129 0.000 3.861 14 I HA 0.331 4.501 4.170 -0.000 0.000 0.262 14 I C 1.843 177.903 176.117 -0.095 0.000 1.269 14 I CA 0.024 61.271 61.300 -0.088 0.000 1.140 14 I CB 1.196 39.143 38.000 -0.088 0.000 1.424 14 I HN 0.306 nan 8.210 nan 0.000 0.527 15 T N 0.549 115.064 114.554 -0.065 0.000 13.493 15 T HA -0.375 3.975 4.350 -0.000 0.000 0.418 15 T C 0.416 175.086 174.700 -0.051 0.000 1.442 15 T CA 1.766 63.834 62.100 -0.053 0.000 2.346 15 T CB -1.089 67.745 68.868 -0.057 0.000 2.786 15 T HN 0.679 nan 8.240 nan 0.000 0.537 16 R N 3.982 124.438 120.500 -0.073 0.000 2.570 16 R HA 0.299 4.639 4.340 -0.000 0.000 0.277 16 R C -0.930 175.311 176.300 -0.098 0.000 1.039 16 R CA 0.343 56.399 56.100 -0.074 0.000 1.065 16 R CB 0.080 30.323 30.300 -0.095 0.000 0.964 16 R HN 0.472 nan 8.270 nan 0.000 0.428 17 D N 2.791 123.175 120.400 -0.027 0.000 2.193 17 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 17 D C -0.232 176.100 176.300 0.054 0.000 1.034 17 D CA -0.168 53.859 54.000 0.045 0.000 0.902 17 D CB 0.472 41.341 40.800 0.115 0.000 1.182 17 D HN 0.358 nan 8.370 nan 0.000 0.436 18 W N 1.143 122.436 121.300 -0.011 0.000 2.364 18 W HA -0.075 4.585 4.660 -0.000 0.000 0.343 18 W C 1.440 177.952 176.519 -0.011 0.000 1.237 18 W CA 0.568 57.897 57.345 -0.027 0.000 1.319 18 W CB 0.484 29.910 29.460 -0.058 0.000 1.179 18 W HN 0.571 nan 8.180 nan 0.000 0.578 19 E N 1.033 121.346 120.200 0.189 0.000 2.465 19 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 19 E C -0.089 176.591 176.600 0.132 0.000 1.053 19 E CA 0.299 56.769 56.400 0.117 0.000 0.869 19 E CB 0.310 30.046 29.700 0.061 0.000 0.977 19 E HN 0.171 nan 8.360 nan 0.000 0.483 20 S N 0.413 116.209 115.700 0.158 0.000 2.397 20 S HA 0.194 4.664 4.470 -0.000 0.000 0.190 20 S C -1.191 173.359 174.600 -0.083 0.000 1.100 20 S CA -0.830 57.441 58.200 0.117 0.000 1.150 20 S CB 0.141 63.412 63.200 0.118 0.000 1.302 20 S HN 0.239 nan 8.310 nan 0.000 0.417 21 R N 4.310 124.837 120.500 0.045 0.000 2.369 21 R HA 0.548 4.888 4.340 -0.000 0.000 0.310 21 R C 0.113 176.449 176.300 0.059 0.000 1.141 21 R CA -0.726 55.340 56.100 -0.058 0.000 1.116 21 R CB 0.173 30.509 30.300 0.060 0.000 1.135 21 R HN 0.619 nan 8.270 nan 0.000 0.529 22 W N 1.655 122.920 121.300 -0.058 0.000 3.892 22 W HA 0.477 5.137 4.660 -0.000 0.000 0.394 22 W C -1.532 175.005 176.519 0.030 0.000 1.293 22 W CA -1.181 56.151 57.345 -0.022 0.000 1.172 22 W CB 0.286 29.724 29.460 -0.038 0.000 1.623 22 W HN 0.237 nan 8.180 nan 0.000 0.633 23 Y N 1.010 121.587 120.300 0.461 0.000 2.638 23 Y HA 0.663 5.213 4.550 -0.000 0.000 0.335 23 Y C -1.582 174.622 175.900 0.505 0.000 1.155 23 Y CA -0.901 57.361 58.100 0.269 0.000 1.046 23 Y CB 1.618 40.150 38.460 0.120 0.000 1.303 23 Y HN 0.805 nan 8.280 nan 0.000 0.460 24 A N 2.091 124.243 122.820 -1.114 0.000 2.532 24 A HA 0.615 4.935 4.320 -0.000 0.000 0.296 24 A C -0.625 176.447 177.584 -0.852 0.000 1.058 24 A CA -0.272 51.344 52.037 -0.702 0.000 0.729 24 A CB 0.565 19.584 19.000 0.031 0.000 1.285 24 A HN 1.486 nan 8.150 nan 0.000 0.396 25 G N 0.777 109.339 108.800 -0.397 0.000 2.594 25 G HA2 0.373 4.333 3.960 -0.000 0.000 0.243 25 G HA3 0.373 4.333 3.960 -0.000 0.000 0.243 25 G C 0.834 175.744 174.900 0.016 0.000 1.229 25 G CA 0.066 45.148 45.100 -0.030 0.000 0.843 25 G HN 1.105 nan 8.290 nan 0.000 0.578 26 K N 0.394 120.816 120.400 0.037 0.000 2.211 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 26 K C 1.862 178.487 176.600 0.041 0.000 1.047 26 K CA 1.087 57.383 56.287 0.015 0.000 0.935 26 K CB -0.039 32.461 32.500 -0.000 0.000 0.728 26 K HN 0.307 nan 8.250 nan 0.000 0.452 27 K N 0.974 121.408 120.400 0.055 0.000 2.032 27 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 27 K C 0.497 177.158 176.600 0.102 0.000 1.048 27 K CA 1.409 57.736 56.287 0.067 0.000 0.927 27 K CB -0.048 32.488 32.500 0.061 0.000 0.712 27 K HN 0.432 nan 8.250 nan 0.000 0.441 28 Q N -1.354 118.511 119.800 0.108 0.000 2.337 28 Q HA 0.183 4.523 4.340 -0.000 0.000 0.260 28 Q C -0.761 175.329 176.000 0.150 0.000 0.982 28 Q CA -0.162 55.732 55.803 0.152 0.000 0.734 28 Q CB 1.626 30.447 28.738 0.139 0.000 1.272 28 Q HN 0.252 nan 8.270 nan 0.000 0.461 29 Y N 1.995 122.297 120.300 0.004 0.000 2.498 29 Y HA 0.197 4.747 4.550 -0.000 0.000 0.278 29 Y C 1.784 177.701 175.900 0.029 0.000 1.148 29 Y CA 0.036 58.162 58.100 0.043 0.000 1.126 29 Y CB 0.752 39.196 38.460 -0.026 0.000 1.320 29 Y HN 0.453 nan 8.280 nan 0.000 0.538 30 R N -0.282 120.313 120.500 0.159 0.000 2.189 30 R HA -0.074 4.266 4.340 -0.000 0.000 0.218 30 R C 0.859 177.034 176.300 -0.208 0.000 1.074 30 R CA 1.601 57.674 56.100 -0.045 0.000 0.991 30 R CB -0.171 29.983 30.300 -0.245 0.000 0.883 30 R HN 0.446 nan 8.270 nan 0.000 0.457 31 H N -0.564 118.546 119.070 0.067 0.000 2.595 31 H HA 0.075 4.631 4.556 -0.000 0.000 0.265 31 H C 1.749 177.055 175.328 -0.036 0.000 0.953 31 H CA 0.493 56.549 56.048 0.013 0.000 1.197 31 H CB 0.511 30.272 29.762 -0.002 0.000 1.438 31 H HN 0.218 nan 8.280 nan 0.000 0.531 32 L N 0.128 121.358 121.223 0.012 0.000 2.249 32 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 32 L C 2.361 179.227 176.870 -0.007 0.000 1.090 32 L CA 0.223 54.974 54.840 -0.148 0.000 0.802 32 L CB -0.040 41.747 42.059 -0.454 0.000 0.947 32 L HN 0.101 nan 8.230 nan 0.000 0.453 33 L N 0.348 121.613 121.223 0.070 0.000 2.005 33 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 33 L C 2.266 179.186 176.870 0.084 0.000 1.072 33 L CA 1.650 56.553 54.840 0.105 0.000 0.744 33 L CB -0.426 41.707 42.059 0.122 0.000 0.895 33 L HN 0.116 nan 8.230 nan 0.000 0.433 34 L N -0.740 120.518 121.223 0.059 0.000 2.353 34 L HA -0.192 4.148 4.340 -0.000 0.000 0.220 34 L C 2.367 179.266 176.870 0.049 0.000 1.133 34 L CA 1.364 56.237 54.840 0.054 0.000 0.798 34 L CB -0.222 41.872 42.059 0.057 0.000 0.922 34 L HN 0.551 nan 8.230 nan 0.000 0.445 35 E N -0.274 119.948 120.200 0.036 0.000 2.008 35 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 35 E C 1.631 178.241 176.600 0.015 0.000 0.986 35 E CA 1.341 57.745 56.400 0.006 0.000 0.807 35 E CB 0.002 29.673 29.700 -0.048 0.000 0.766 35 E HN 0.436 nan 8.360 nan 0.000 0.450 36 D N 0.224 120.646 120.400 0.036 0.000 2.170 36 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 36 D C 1.999 178.336 176.300 0.061 0.000 1.004 36 D CA 1.319 55.362 54.000 0.071 0.000 0.860 36 D CB -0.221 40.679 40.800 0.166 0.000 0.931 36 D HN 0.157 nan 8.370 nan 0.000 0.448 37 Q N 0.481 120.317 119.800 0.061 0.000 2.049 37 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 37 Q C 2.134 178.156 176.000 0.037 0.000 0.971 37 Q CA 1.456 57.290 55.803 0.052 0.000 0.833 37 Q CB -0.052 28.718 28.738 0.054 0.000 0.896 37 Q HN 0.417 nan 8.270 nan 0.000 0.434 38 R N -0.404 120.115 120.500 0.031 0.000 2.120 38 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 38 R C 2.138 178.448 176.300 0.016 0.000 1.123 38 R CA 1.492 57.605 56.100 0.022 0.000 0.975 38 R CB -0.712 29.600 30.300 0.020 0.000 0.866 38 R HN 0.253 nan 8.270 nan 0.000 0.446 39 I N 1.399 121.979 120.570 0.016 0.000 2.142 39 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 39 I C 2.344 178.470 176.117 0.016 0.000 1.078 39 I CA 1.432 62.738 61.300 0.011 0.000 1.343 39 I CB -0.253 37.751 38.000 0.008 0.000 1.046 39 I HN 0.151 nan 8.210 nan 0.000 0.405 40 R N 0.721 121.235 120.500 0.024 0.000 2.328 40 R HA -0.045 4.295 4.340 -0.000 0.000 0.207 40 R C 2.119 178.430 176.300 0.019 0.000 1.056 40 R CA 0.794 56.907 56.100 0.023 0.000 1.016 40 R CB -0.357 29.962 30.300 0.032 0.000 0.872 40 R HN 0.450 nan 8.270 nan 0.000 0.471 41 G N 0.494 109.304 108.800 0.017 0.000 2.453 41 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 41 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 41 G C 1.166 176.071 174.900 0.008 0.000 1.147 41 G CA 0.013 45.120 45.100 0.012 0.000 0.802 41 G HN 0.161 nan 8.290 nan 0.000 0.535 42 L N -0.125 121.104 121.223 0.010 0.000 2.515 42 L HA 0.486 4.826 4.340 -0.000 0.000 0.223 42 L C 2.241 179.120 176.870 0.015 0.000 1.079 42 L CA 0.675 55.521 54.840 0.010 0.000 0.857 42 L CB -0.118 41.947 42.059 0.009 0.000 1.050 42 L HN 0.088 nan 8.230 nan 0.000 0.476 43 L N -0.735 120.498 121.223 0.016 0.000 2.217 43 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 43 L C 1.954 178.842 176.870 0.030 0.000 1.107 43 L CA 0.896 55.749 54.840 0.021 0.000 0.783 43 L CB -0.158 41.910 42.059 0.015 0.000 0.919 43 L HN 0.324 nan 8.230 nan 0.000 0.442 44 E N -0.467 119.747 120.200 0.024 0.000 2.442 44 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 44 E C 1.530 178.142 176.600 0.019 0.000 1.030 44 E CA 0.210 56.626 56.400 0.026 0.000 0.869 44 E CB 0.414 30.117 29.700 0.005 0.000 0.857 44 E HN 0.465 nan 8.360 nan 0.000 0.505 45 K N 1.259 121.669 120.400 0.016 0.000 2.049 45 K HA 0.018 4.338 4.320 -0.000 0.000 0.214 45 K C 0.540 177.180 176.600 0.066 0.000 1.026 45 K CA 0.505 56.802 56.287 0.017 0.000 0.954 45 K CB 0.017 32.521 32.500 0.005 0.000 0.838 45 K HN -0.058 nan 8.250 nan 0.000 0.450 46 E N 1.544 121.773 120.200 0.049 0.000 1.775 46 E HA 0.032 4.382 4.350 -0.000 0.000 0.266 46 E C -0.316 176.315 176.600 0.052 0.000 1.191 46 E CA 0.127 56.558 56.400 0.052 0.000 1.048 46 E CB 0.224 29.943 29.700 0.032 0.000 1.081 46 E HN 0.154 nan 8.360 nan 0.000 0.434 47 L N 1.569 122.838 121.223 0.077 0.000 4.630 47 L HA -0.050 4.290 4.340 -0.000 0.000 0.570 47 L C 0.190 177.112 176.870 0.087 0.000 0.652 47 L CA 0.224 55.099 54.840 0.058 0.000 2.305 47 L CB -0.995 41.091 42.059 0.045 0.000 1.688 47 L HN 0.416 nan 8.230 nan 0.000 0.484 48 Y N 0.684 120.976 120.300 -0.013 0.000 2.263 48 Y HA 0.021 4.571 4.550 -0.000 0.000 0.292 48 Y C 2.103 177.991 175.900 -0.020 0.000 1.130 48 Y CA 2.034 60.123 58.100 -0.019 0.000 1.179 48 Y CB -0.199 38.248 38.460 -0.022 0.000 0.998 48 Y HN 0.205 nan 8.280 nan 0.000 0.532 49 S N 0.285 115.880 115.700 -0.175 0.000 2.440 49 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 49 S C 1.996 176.484 174.600 -0.187 0.000 1.010 49 S CA 1.042 59.099 58.200 -0.237 0.000 0.972 49 S CB -0.541 62.603 63.200 -0.093 0.000 0.774 49 S HN 0.634 nan 8.310 nan 0.000 0.501 50 A N 0.355 123.104 122.820 -0.118 0.000 2.169 50 A HA 0.544 4.864 4.320 -0.000 0.000 0.210 50 A C 1.290 178.824 177.584 -0.084 0.000 1.168 50 A CA 0.463 52.453 52.037 -0.079 0.000 0.813 50 A CB -0.465 18.517 19.000 -0.031 0.000 0.861 50 A HN 0.897 nan 8.150 nan 0.000 0.481 51 G N 0.930 109.667 108.800 -0.105 0.000 2.502 51 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.273 51 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.273 51 G C -0.057 174.846 174.900 0.004 0.000 1.021 51 G CA 0.156 45.218 45.100 -0.063 0.000 1.333 51 G HN 1.429 nan 8.290 nan 0.000 0.508 52 L N -0.354 120.893 121.223 0.040 0.000 2.367 52 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 52 L C 1.048 177.936 176.870 0.031 0.000 1.129 52 L CA -0.125 54.736 54.840 0.035 0.000 0.839 52 L CB 1.367 43.445 42.059 0.030 0.000 1.133 52 L HN 0.527 nan 8.230 nan 0.000 0.453 53 A N 3.984 126.821 122.820 0.029 0.000 2.430 53 A HA 0.377 4.697 4.320 -0.000 0.000 0.243 53 A C 0.611 178.201 177.584 0.010 0.000 1.254 53 A CA -0.239 51.814 52.037 0.026 0.000 0.914 53 A CB 0.127 19.149 19.000 0.037 0.000 0.998 53 A HN 0.894 nan 8.150 nan 0.000 0.515 54 R N -1.485 118.982 120.500 -0.054 0.000 2.725 54 R HA 0.418 4.758 4.340 -0.000 0.000 0.254 54 R C -2.392 173.729 176.300 -0.298 0.000 1.076 54 R CA -0.304 55.690 56.100 -0.177 0.000 0.940 54 R CB 1.359 31.520 30.300 -0.231 0.000 1.260 54 R HN -0.007 nan 8.270 nan 0.000 0.466 55 V N 3.246 123.035 119.914 -0.209 0.000 2.383 55 V HA 0.181 4.301 4.120 -0.000 0.000 0.261 55 V C -0.495 175.543 176.094 -0.093 0.000 0.987 55 V CA -0.727 61.484 62.300 -0.149 0.000 0.853 55 V CB 0.924 32.716 31.823 -0.051 0.000 1.095 55 V HN 0.713 nan 8.190 nan 0.000 0.461 56 D N 2.648 122.969 120.400 -0.132 0.000 2.400 56 D HA 0.429 5.069 4.640 -0.000 0.000 0.238 56 D C -0.377 175.959 176.300 0.060 0.000 1.157 56 D CA 0.577 54.582 54.000 0.008 0.000 0.889 56 D CB 0.801 41.642 40.800 0.068 0.000 1.199 56 D HN 0.420 nan 8.370 nan 0.000 0.436 57 I N 1.971 122.617 120.570 0.127 0.000 2.611 57 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 57 I C -0.437 175.829 176.117 0.249 0.000 1.184 57 I CA -0.560 60.828 61.300 0.147 0.000 1.054 57 I CB 1.771 39.859 38.000 0.148 0.000 1.257 57 I HN 0.322 nan 8.210 nan 0.000 0.435 58 E N 5.702 125.998 120.200 0.160 0.000 2.249 58 E HA 0.764 5.114 4.350 -0.000 0.000 0.263 58 E C -0.907 175.707 176.600 0.023 0.000 0.950 58 E CA -0.986 55.530 56.400 0.192 0.000 0.827 58 E CB 2.690 32.471 29.700 0.136 0.000 1.220 58 E HN 0.440 nan 8.360 nan 0.000 0.411 59 R N -0.534 119.987 120.500 0.035 0.000 2.781 59 R HA 0.718 5.058 4.340 -0.000 0.000 0.268 59 R C -0.576 175.728 176.300 0.007 0.000 1.047 59 R CA -0.275 55.757 56.100 -0.113 0.000 0.925 59 R CB 1.674 31.694 30.300 -0.468 0.000 1.246 59 R HN 0.563 nan 8.270 nan 0.000 0.456 60 A N -0.220 122.581 122.820 -0.031 0.000 1.429 60 A HA 0.592 4.912 4.320 -0.000 0.000 0.212 60 A C -1.085 176.498 177.584 -0.002 0.000 1.863 60 A CA 0.656 52.705 52.037 0.020 0.000 1.494 60 A CB 0.554 19.566 19.000 0.020 0.000 1.413 60 A HN 0.772 nan 8.150 nan 0.000 0.338 61 A N -0.232 122.566 122.820 -0.037 0.000 2.333 61 A HA 0.525 4.845 4.320 -0.000 0.000 0.298 61 A C -0.325 177.226 177.584 -0.056 0.000 1.239 61 A CA 0.524 52.536 52.037 -0.041 0.000 0.896 61 A CB -0.398 18.594 19.000 -0.012 0.000 1.421 61 A HN 0.748 nan 8.150 nan 0.000 0.433 62 D N 0.022 120.370 120.400 -0.086 0.000 3.070 62 D HA -0.148 4.492 4.640 -0.000 0.000 0.210 62 D C 0.136 176.391 176.300 -0.074 0.000 1.103 62 D CA 2.015 55.967 54.000 -0.081 0.000 0.980 62 D CB -0.948 39.818 40.800 -0.057 0.000 1.100 62 D HN 0.918 nan 8.370 nan 0.000 0.423 63 N N -0.405 118.247 118.700 -0.080 0.000 2.381 63 N HA 0.687 5.427 4.740 -0.000 0.000 0.294 63 N C -0.755 174.699 175.510 -0.094 0.000 1.216 63 N CA -0.669 52.340 53.050 -0.068 0.000 0.803 63 N CB 1.845 40.307 38.487 -0.042 0.000 1.372 63 N HN -0.062 nan 8.380 nan 0.000 0.500 64 V N -0.585 119.285 119.914 -0.074 0.000 2.777 64 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 64 V C 0.942 177.016 176.094 -0.034 0.000 1.112 64 V CA -0.700 61.552 62.300 -0.081 0.000 0.917 64 V CB 1.052 32.815 31.823 -0.100 0.000 1.018 64 V HN 0.967 nan 8.190 nan 0.000 0.426 65 A N 3.037 125.851 122.820 -0.011 0.000 1.872 65 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 65 A C 1.498 179.096 177.584 0.023 0.000 1.187 65 A CA 1.459 53.508 52.037 0.020 0.000 0.614 65 A CB -0.282 18.748 19.000 0.050 0.000 0.826 65 A HN 1.784 nan 8.150 nan 0.000 0.442 66 V N 0.180 120.106 119.914 0.021 0.000 3.078 66 V HA -0.263 3.857 4.120 -0.000 0.000 0.168 66 V C 0.667 176.777 176.094 0.026 0.000 0.466 66 V CA 1.061 63.371 62.300 0.018 0.000 1.138 66 V CB -3.284 28.542 31.823 0.004 0.000 1.308 66 V HN 0.586 nan 8.190 nan 0.000 1.101 67 T N 0.844 115.426 114.554 0.047 0.000 2.905 67 T HA 0.297 4.646 4.350 -0.000 0.000 0.299 67 T C 0.107 174.827 174.700 0.035 0.000 1.024 67 T CA 0.349 62.496 62.100 0.079 0.000 1.151 67 T CB 1.245 70.201 68.868 0.147 0.000 0.987 67 T HN 0.390 nan 8.240 nan 0.000 0.535 68 V N 5.074 125.034 119.914 0.078 0.000 2.443 68 V HA 0.268 4.388 4.120 -0.000 0.000 0.293 68 V C -0.179 176.014 176.094 0.166 0.000 1.021 68 V CA -0.959 61.358 62.300 0.028 0.000 0.848 68 V CB 1.124 32.961 31.823 0.024 0.000 0.998 68 V HN 0.945 nan 8.190 nan 0.000 0.424 69 H N 3.183 122.265 119.070 0.021 0.000 2.527 69 H HA 0.747 5.303 4.556 -0.000 0.000 0.321 69 H C -0.693 174.640 175.328 0.009 0.000 1.087 69 H CA -0.895 55.161 56.048 0.014 0.000 1.337 69 H CB 1.814 31.585 29.762 0.015 0.000 1.440 69 H HN 0.427 nan 8.280 nan 0.000 0.490 70 V N 1.348 121.336 119.914 0.122 0.000 2.888 70 V HA 0.276 4.396 4.120 -0.000 0.000 0.309 70 V C 0.495 176.607 176.094 0.031 0.000 1.114 70 V CA -0.694 61.641 62.300 0.057 0.000 0.940 70 V CB 1.867 33.711 31.823 0.035 0.000 1.021 70 V HN 0.956 nan 8.190 nan 0.000 0.426 71 A N 2.656 125.483 122.820 0.010 0.000 2.218 71 A HA 0.208 4.528 4.320 -0.000 0.000 0.209 71 A C 0.969 178.543 177.584 -0.016 0.000 1.168 71 A CA 0.700 52.734 52.037 -0.006 0.000 0.804 71 A CB -0.010 18.981 19.000 -0.015 0.000 0.834 71 A HN 0.658 nan 8.150 nan 0.000 0.482 72 K N 0.449 120.839 120.400 -0.017 0.000 2.992 72 K HA 0.238 4.558 4.320 -0.000 0.000 0.178 72 K C -2.478 174.114 176.600 -0.014 0.000 1.122 72 K CA -1.373 54.900 56.287 -0.023 0.000 0.926 72 K CB 1.413 33.888 32.500 -0.041 0.000 1.121 72 K HN 0.053 nan 8.250 nan 0.000 0.610 73 P HA 0.024 nan 4.420 nan 0.000 0.245 73 P C 0.966 178.264 177.300 -0.003 0.000 1.212 73 P CA 0.408 63.508 63.100 0.001 0.000 0.774 73 P CB 0.389 32.092 31.700 0.005 0.000 0.999 74 G N 0.124 108.919 108.800 -0.009 0.000 2.776 74 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.209 74 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.209 74 G C 1.177 176.071 174.900 -0.011 0.000 1.145 74 G CA 0.268 45.362 45.100 -0.010 0.000 0.791 74 G HN 0.241 nan 8.290 nan 0.000 0.530 75 V N 0.092 119.999 119.914 -0.012 0.000 3.635 75 V HA -0.008 4.112 4.120 -0.000 0.000 0.266 75 V C 2.595 178.686 176.094 -0.005 0.000 1.316 75 V CA 0.845 63.137 62.300 -0.012 0.000 1.060 75 V CB 0.763 32.573 31.823 -0.021 0.000 0.820 75 V HN 0.293 nan 8.190 nan 0.000 0.447 76 V N -0.802 119.112 119.914 -0.001 0.000 2.407 76 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 76 V C 1.985 178.083 176.094 0.006 0.000 1.041 76 V CA 1.854 64.157 62.300 0.006 0.000 1.040 76 V CB -0.511 31.319 31.823 0.012 0.000 0.671 76 V HN 0.423 nan 8.190 nan 0.000 0.455 77 I N 0.799 121.372 120.570 0.004 0.000 2.585 77 I HA 0.467 4.637 4.170 -0.000 0.000 0.254 77 I C 1.735 177.853 176.117 0.002 0.000 1.129 77 I CA 0.942 62.245 61.300 0.004 0.000 1.455 77 I CB -0.700 37.302 38.000 0.003 0.000 1.111 77 I HN 0.642 nan 8.210 nan 0.000 0.433 78 G N 2.383 111.183 108.800 -0.000 0.000 2.513 78 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.227 78 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.227 78 G C 0.154 175.053 174.900 -0.002 0.000 1.176 78 G CA -0.046 45.053 45.100 -0.001 0.000 0.967 78 G HN 0.479 nan 8.290 nan 0.000 0.587 79 R N 1.031 121.530 120.500 -0.002 0.000 3.752 79 R HA 0.567 4.907 4.340 -0.000 0.000 0.291 79 R C 1.111 177.410 176.300 -0.002 0.000 1.433 79 R CA 0.515 56.614 56.100 -0.002 0.000 1.518 79 R CB 0.275 30.574 30.300 -0.002 0.000 1.413 79 R HN 2.490 nan 8.270 nan 0.000 0.676 80 G N -0.214 108.585 108.800 -0.001 0.000 2.284 80 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 80 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 80 G C 0.605 175.505 174.900 -0.000 0.000 1.009 80 G CA -0.332 44.768 45.100 -0.001 0.000 0.625 80 G HN 1.131 nan 8.290 nan 0.000 0.501 81 G N -0.495 108.305 108.800 -0.000 0.000 3.136 81 G HA2 0.179 4.139 3.960 -0.000 0.000 0.221 81 G HA3 0.179 4.139 3.960 -0.000 0.000 0.221 81 G C 0.277 175.177 174.900 0.001 0.000 0.961 81 G CA 0.922 46.022 45.100 0.001 0.000 0.983 81 G HN 0.566 nan 8.290 nan 0.000 0.648 82 E N -0.525 119.675 120.200 0.001 0.000 2.340 82 E HA 0.127 4.477 4.350 -0.000 0.000 0.198 82 E C 2.275 178.875 176.600 0.001 0.000 0.961 82 E CA 0.251 56.652 56.400 0.001 0.000 0.905 82 E CB 0.384 30.084 29.700 0.000 0.000 0.884 82 E HN 0.234 nan 8.360 nan 0.000 0.491 83 R N 1.999 122.500 120.500 0.002 0.000 2.061 83 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 83 R C 2.122 178.425 176.300 0.004 0.000 1.140 83 R CA 1.182 57.284 56.100 0.003 0.000 0.940 83 R CB -0.765 29.536 30.300 0.002 0.000 0.839 83 R HN 0.194 nan 8.270 nan 0.000 0.429 84 I N 0.378 120.951 120.570 0.004 0.000 2.399 84 I HA -0.283 3.887 4.170 -0.000 0.000 0.254 84 I C 1.810 177.929 176.117 0.003 0.000 1.146 84 I CA 1.321 62.624 61.300 0.005 0.000 1.412 84 I CB -0.059 37.944 38.000 0.006 0.000 1.076 84 I HN 0.163 nan 8.210 nan 0.000 0.432 85 R N 0.445 120.946 120.500 0.002 0.000 2.092 85 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 85 R C 1.997 178.298 176.300 0.001 0.000 1.119 85 R CA 1.826 57.926 56.100 0.001 0.000 0.970 85 R CB -0.505 29.795 30.300 0.000 0.000 0.864 85 R HN 0.523 nan 8.270 nan 0.000 0.440 86 V N -1.961 117.954 119.914 0.002 0.000 3.649 86 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 86 V C 1.248 177.343 176.094 0.002 0.000 1.281 86 V CA 0.760 63.061 62.300 0.002 0.000 1.143 86 V CB -0.117 31.707 31.823 0.002 0.000 0.892 86 V HN 0.157 nan 8.190 nan 0.000 0.441 87 L N -0.808 120.417 121.223 0.003 0.000 2.515 87 L HA 0.344 4.683 4.340 -0.000 0.000 0.223 87 L C 2.624 179.495 176.870 0.002 0.000 1.079 87 L CA 0.244 55.087 54.840 0.004 0.000 0.857 87 L CB -0.170 41.893 42.059 0.007 0.000 1.050 87 L HN 0.139 nan 8.230 nan 0.000 0.476 88 R N 0.100 120.600 120.500 0.001 0.000 2.299 88 R HA -0.092 4.248 4.340 -0.000 0.000 0.197 88 R C 1.757 178.054 176.300 -0.005 0.000 0.971 88 R CA 0.460 56.559 56.100 -0.002 0.000 1.030 88 R CB 0.218 30.517 30.300 -0.002 0.000 0.932 88 R HN 0.208 nan 8.270 nan 0.000 0.477 89 E N 1.061 121.259 120.200 -0.003 0.000 2.140 89 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 89 E C 1.397 177.994 176.600 -0.004 0.000 0.973 89 E CA 0.955 57.352 56.400 -0.004 0.000 0.829 89 E CB 0.260 29.958 29.700 -0.003 0.000 0.781 89 E HN 0.045 nan 8.360 nan 0.000 0.466 90 E N 0.348 120.546 120.200 -0.002 0.000 2.274 90 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 90 E C 2.021 178.619 176.600 -0.004 0.000 0.996 90 E CA 0.415 56.813 56.400 -0.002 0.000 0.840 90 E CB 0.065 29.766 29.700 0.002 0.000 0.772 90 E HN 0.387 nan 8.360 nan 0.000 0.491 91 L N 0.255 121.474 121.223 -0.006 0.000 2.022 91 L HA -0.021 4.319 4.340 -0.000 0.000 0.204 91 L C 2.268 179.129 176.870 -0.015 0.000 1.076 91 L CA 1.085 55.919 54.840 -0.010 0.000 0.749 91 L CB -0.488 41.564 42.059 -0.011 0.000 0.903 91 L HN -0.001 nan 8.230 nan 0.000 0.439 92 A N -0.605 122.206 122.820 -0.016 0.000 2.248 92 A HA -0.158 4.162 4.320 -0.000 0.000 0.210 92 A C 2.205 179.779 177.584 -0.016 0.000 1.174 92 A CA 0.963 52.988 52.037 -0.019 0.000 0.750 92 A CB -0.472 18.517 19.000 -0.018 0.000 0.780 92 A HN 0.327 nan 8.150 nan 0.000 0.478 93 K N -0.198 120.194 120.400 -0.013 0.000 2.116 93 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 93 K C 1.591 178.184 176.600 -0.012 0.000 1.052 93 K CA 1.542 57.823 56.287 -0.011 0.000 0.952 93 K CB -0.142 32.353 32.500 -0.007 0.000 0.729 93 K HN 0.545 nan 8.250 nan 0.000 0.446 94 L N -2.083 119.133 121.223 -0.013 0.000 2.425 94 L HA 0.301 4.641 4.340 -0.000 0.000 0.215 94 L C 0.592 177.450 176.870 -0.020 0.000 1.065 94 L CA 0.119 54.951 54.840 -0.013 0.000 0.842 94 L CB -0.253 41.801 42.059 -0.008 0.000 1.033 94 L HN -0.279 nan 8.230 nan 0.000 0.474 95 T N 1.589 116.129 114.554 -0.024 0.000 2.780 95 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 95 T C 0.926 175.604 174.700 -0.037 0.000 0.949 95 T CA 0.106 62.185 62.100 -0.035 0.000 1.074 95 T CB 1.201 70.043 68.868 -0.043 0.000 0.910 95 T HN 0.413 nan 8.240 nan 0.000 0.501 96 G N 3.642 112.417 108.800 -0.042 0.000 3.530 96 G HA2 0.266 4.226 3.960 -0.000 0.000 0.269 96 G HA3 0.266 4.226 3.960 -0.000 0.000 0.269 96 G C 0.111 174.983 174.900 -0.046 0.000 1.314 96 G CA -0.257 44.819 45.100 -0.040 0.000 1.441 96 G HN 0.524 nan 8.290 nan 0.000 0.595 97 K N -0.279 120.092 120.400 -0.049 0.000 2.466 97 K HA 0.251 4.571 4.320 -0.000 0.000 0.260 97 K C -0.788 175.785 176.600 -0.044 0.000 1.011 97 K CA -1.045 55.210 56.287 -0.054 0.000 0.871 97 K CB 1.412 33.867 32.500 -0.075 0.000 1.404 97 K HN -0.060 nan 8.250 nan 0.000 0.450 98 N N 2.385 121.060 118.700 -0.042 0.000 2.605 98 N HA 0.061 4.801 4.740 -0.000 0.000 0.258 98 N C -0.796 174.693 175.510 -0.034 0.000 1.156 98 N CA -0.103 52.928 53.050 -0.033 0.000 1.008 98 N CB 0.370 38.840 38.487 -0.027 0.000 1.354 98 N HN 0.376 nan 8.380 nan 0.000 0.509 99 V N 1.751 121.645 119.914 -0.033 0.000 2.372 99 V HA 0.504 4.624 4.120 -0.000 0.000 0.261 99 V C 1.158 177.241 176.094 -0.019 0.000 1.055 99 V CA -1.173 61.108 62.300 -0.032 0.000 0.930 99 V CB -0.067 31.736 31.823 -0.033 0.000 1.031 99 V HN 0.447 nan 8.190 nan 0.000 0.479 100 A N 5.004 127.815 122.820 -0.015 0.000 2.262 100 A HA 0.768 5.088 4.320 -0.000 0.000 0.275 100 A C 0.194 177.778 177.584 0.001 0.000 1.402 100 A CA -0.203 51.831 52.037 -0.005 0.000 0.817 100 A CB 0.260 19.259 19.000 -0.002 0.000 1.271 100 A HN 1.542 nan 8.150 nan 0.000 0.520 101 L N -0.182 121.046 121.223 0.009 0.000 2.511 101 L HA 0.130 4.469 4.340 -0.000 0.000 0.247 101 L C -0.730 176.155 176.870 0.024 0.000 1.180 101 L CA -0.443 54.406 54.840 0.016 0.000 0.919 101 L CB -0.066 42.000 42.059 0.011 0.000 1.095 101 L HN 0.815 nan 8.230 nan 0.000 0.534 102 N N 0.772 119.492 118.700 0.033 0.000 2.263 102 N HA 0.488 5.228 4.740 -0.000 0.000 0.239 102 N C -0.754 174.788 175.510 0.053 0.000 1.317 102 N CA -0.071 53.003 53.050 0.041 0.000 0.909 102 N CB 1.595 40.111 38.487 0.049 0.000 1.171 102 N HN 0.138 nan 8.380 nan 0.000 0.492 103 V N 0.519 120.465 119.914 0.055 0.000 2.852 103 V HA 0.147 4.267 4.120 -0.000 0.000 0.300 103 V C -0.719 175.405 176.094 0.051 0.000 1.205 103 V CA -0.759 61.582 62.300 0.069 0.000 0.940 103 V CB 2.186 34.037 31.823 0.046 0.000 1.047 103 V HN 0.528 nan 8.190 nan 0.000 0.429 104 Q N 1.998 121.839 119.800 0.067 0.000 2.351 104 Q HA 0.598 4.937 4.340 -0.000 0.000 0.273 104 Q C -0.443 175.557 176.000 0.001 0.000 1.077 104 Q CA -0.436 55.356 55.803 -0.018 0.000 0.843 104 Q CB 2.859 31.491 28.738 -0.176 0.000 1.367 104 Q HN 0.905 nan 8.270 nan 0.000 0.449 105 E N -0.147 120.037 120.200 -0.026 0.000 2.961 105 E HA 0.507 4.857 4.350 -0.000 0.000 0.254 105 E C -1.024 175.566 176.600 -0.017 0.000 1.192 105 E CA -0.659 55.734 56.400 -0.010 0.000 1.069 105 E CB 1.239 30.930 29.700 -0.014 0.000 1.338 105 E HN 0.259 nan 8.360 nan 0.000 0.596 106 V N 2.514 122.421 119.914 -0.011 0.000 2.380 106 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 106 V C -0.151 175.933 176.094 -0.018 0.000 1.015 106 V CA -0.421 61.873 62.300 -0.010 0.000 0.834 106 V CB 1.204 33.028 31.823 0.001 0.000 1.009 106 V HN 0.608 nan 8.190 nan 0.000 0.428 107 Q N 2.533 122.319 119.800 -0.025 0.000 2.561 107 Q HA 0.047 4.387 4.340 -0.000 0.000 0.217 107 Q C 0.575 176.563 176.000 -0.020 0.000 0.980 107 Q CA 0.839 56.627 55.803 -0.024 0.000 0.927 107 Q CB -0.168 28.553 28.738 -0.029 0.000 0.980 107 Q HN 0.664 nan 8.270 nan 0.000 0.525 108 N N -1.748 116.941 118.700 -0.018 0.000 4.849 108 N HA 0.007 4.747 4.740 -0.000 0.000 0.165 108 N C -2.686 172.815 175.510 -0.015 0.000 1.128 108 N CA -0.580 52.460 53.050 -0.017 0.000 1.014 108 N CB 1.008 39.485 38.487 -0.018 0.000 1.597 108 N HN -0.219 nan 8.380 nan 0.000 0.955 109 P HA 0.015 nan 4.420 nan 0.000 0.226 109 P C 0.215 177.502 177.300 -0.022 0.000 1.153 109 P CA 0.785 63.873 63.100 -0.019 0.000 0.777 109 P CB 0.393 32.078 31.700 -0.026 0.000 0.794 110 N N -0.283 118.405 118.700 -0.021 0.000 2.362 110 N HA 0.132 4.872 4.740 -0.000 0.000 0.204 110 N C 0.857 176.359 175.510 -0.014 0.000 1.166 110 N CA 0.266 53.305 53.050 -0.019 0.000 0.831 110 N CB 0.083 38.558 38.487 -0.019 0.000 1.008 110 N HN 0.283 nan 8.380 nan 0.000 0.472 111 L N -1.018 120.197 121.223 -0.013 0.000 3.519 111 L HA 0.208 4.548 4.340 -0.000 0.000 0.323 111 L C -0.096 176.770 176.870 -0.006 0.000 1.289 111 L CA 0.009 54.843 54.840 -0.010 0.000 1.039 111 L CB 0.783 42.832 42.059 -0.016 0.000 1.438 111 L HN -0.135 nan 8.230 nan 0.000 0.619 112 S N -0.438 115.258 115.700 -0.006 0.000 2.659 112 S HA 0.601 5.071 4.470 -0.000 0.000 0.312 112 S C 0.928 175.518 174.600 -0.016 0.000 1.114 112 S CA 0.136 58.335 58.200 -0.002 0.000 1.063 112 S CB 1.769 64.972 63.200 0.006 0.000 0.996 112 S HN 0.254 nan 8.310 nan 0.000 0.478 113 A N 7.135 129.942 122.820 -0.022 0.000 1.865 113 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 113 A C -0.736 176.794 177.584 -0.089 0.000 1.191 113 A CA 1.507 53.507 52.037 -0.062 0.000 0.623 113 A CB -1.845 17.099 19.000 -0.094 0.000 0.826 113 A HN 0.675 nan 8.150 nan 0.000 0.444 114 P HA -0.153 nan 4.420 nan 0.000 0.218 114 P C 1.333 178.600 177.300 -0.055 0.000 1.146 114 P CA 0.939 63.995 63.100 -0.073 0.000 0.813 114 P CB -0.109 31.573 31.700 -0.029 0.000 0.778 115 L N -1.558 119.640 121.223 -0.041 0.000 2.034 115 L HA -0.094 4.246 4.340 -0.000 0.000 0.203 115 L C 2.343 179.181 176.870 -0.054 0.000 1.074 115 L CA 1.176 55.993 54.840 -0.038 0.000 0.748 115 L CB -1.273 40.769 42.059 -0.028 0.000 0.905 115 L HN -0.177 nan 8.230 nan 0.000 0.439 116 V N 0.475 120.357 119.914 -0.053 0.000 2.392 116 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 116 V C 2.733 178.783 176.094 -0.072 0.000 1.059 116 V CA 1.849 64.115 62.300 -0.056 0.000 1.051 116 V CB -1.194 30.604 31.823 -0.041 0.000 0.658 116 V HN 0.484 nan 8.190 nan 0.000 0.455 117 A N -0.788 121.978 122.820 -0.091 0.000 1.897 117 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 117 A C 2.226 179.733 177.584 -0.129 0.000 1.181 117 A CA 1.657 53.621 52.037 -0.122 0.000 0.620 117 A CB -0.412 18.482 19.000 -0.175 0.000 0.821 117 A HN 0.592 nan 8.150 nan 0.000 0.443 118 Q N -1.066 118.674 119.800 -0.100 0.000 2.123 118 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 118 Q C 2.289 178.253 176.000 -0.059 0.000 0.966 118 Q CA 1.262 57.029 55.803 -0.060 0.000 0.845 118 Q CB -0.143 28.603 28.738 0.014 0.000 0.907 118 Q HN 0.683 nan 8.270 nan 0.000 0.439 119 R N 0.240 120.694 120.500 -0.076 0.000 2.152 119 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 119 R C 1.826 178.054 176.300 -0.120 0.000 1.117 119 R CA 0.930 56.971 56.100 -0.097 0.000 0.981 119 R CB 0.063 30.308 30.300 -0.092 0.000 0.870 119 R HN 0.092 nan 8.270 nan 0.000 0.451 120 V N 0.718 120.569 119.914 -0.106 0.000 2.302 120 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 120 V C 2.462 178.499 176.094 -0.096 0.000 1.036 120 V CA 1.625 63.862 62.300 -0.105 0.000 1.020 120 V CB -0.669 31.108 31.823 -0.077 0.000 0.657 120 V HN 0.528 nan 8.190 nan 0.000 0.453 121 A N -0.004 122.759 122.820 -0.095 0.000 1.909 121 A HA -0.371 3.949 4.320 -0.000 0.000 0.221 121 A C 2.102 179.656 177.584 -0.049 0.000 1.223 121 A CA 2.629 54.615 52.037 -0.086 0.000 0.658 121 A CB -0.715 18.215 19.000 -0.117 0.000 0.831 121 A HN 0.673 nan 8.150 nan 0.000 0.462 122 E N -0.772 119.401 120.200 -0.046 0.000 2.038 122 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 122 E C 2.328 178.904 176.600 -0.040 0.000 1.000 122 E CA 1.420 57.804 56.400 -0.026 0.000 0.803 122 E CB -0.306 29.371 29.700 -0.040 0.000 0.750 122 E HN 0.767 nan 8.360 nan 0.000 0.448 123 Q N 0.116 119.819 119.800 -0.161 0.000 2.152 123 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 123 Q C 2.197 178.253 176.000 0.093 0.000 0.985 123 Q CA 1.070 56.709 55.803 -0.274 0.000 0.863 123 Q CB -0.180 28.200 28.738 -0.598 0.000 0.904 123 Q HN 0.240 nan 8.270 nan 0.000 0.422 124 I N 0.957 121.563 120.570 0.060 0.000 2.315 124 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 124 I C 1.636 177.843 176.117 0.149 0.000 1.117 124 I CA 1.505 62.882 61.300 0.127 0.000 1.404 124 I CB -0.137 37.910 38.000 0.078 0.000 1.071 124 I HN 0.139 nan 8.210 nan 0.000 0.419 125 E N -0.359 119.895 120.200 0.089 0.000 2.435 125 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 125 E C 1.696 178.366 176.600 0.116 0.000 1.029 125 E CA 0.224 56.662 56.400 0.062 0.000 0.865 125 E CB 0.042 29.752 29.700 0.016 0.000 0.833 125 E HN 0.392 nan 8.360 nan 0.000 0.510 126 R N 0.420 121.039 120.500 0.198 0.000 2.359 126 R HA 0.210 4.550 4.340 -0.000 0.000 0.231 126 R C -0.145 176.295 176.300 0.235 0.000 0.913 126 R CA -0.082 56.169 56.100 0.252 0.000 1.075 126 R CB 0.333 30.867 30.300 0.390 0.000 1.087 126 R HN -0.112 nan 8.270 nan 0.000 0.515 127 R N -0.994 119.644 120.500 0.230 0.000 3.644 127 R HA -0.127 4.213 4.340 -0.000 0.000 0.308 127 R C -1.108 175.231 176.300 0.064 0.000 1.161 127 R CA 0.328 56.509 56.100 0.135 0.000 0.819 127 R CB -2.657 27.669 30.300 0.045 0.000 1.363 127 R HN 0.062 nan 8.270 nan 0.000 0.479 128 F N 0.440 120.420 119.950 0.050 0.000 2.371 128 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 128 F C 1.439 177.256 175.800 0.029 0.000 1.107 128 F CA -0.291 57.728 58.000 0.032 0.000 1.137 128 F CB 0.758 39.774 39.000 0.027 0.000 1.214 128 F HN 0.164 nan 8.300 nan 0.000 0.536 129 A N 2.814 125.741 122.820 0.179 0.000 2.473 129 A HA 0.279 4.599 4.320 -0.000 0.000 0.282 129 A C 0.993 178.658 177.584 0.135 0.000 1.163 129 A CA -0.288 51.818 52.037 0.115 0.000 0.827 129 A CB -0.519 18.526 19.000 0.075 0.000 1.098 129 A HN 0.738 nan 8.150 nan 0.000 0.515 130 V N 4.072 124.051 119.914 0.108 0.000 2.287 130 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 130 V C 2.668 178.804 176.094 0.071 0.000 1.053 130 V CA 2.546 64.903 62.300 0.094 0.000 1.027 130 V CB -0.993 30.881 31.823 0.086 0.000 0.646 130 V HN 1.067 nan 8.190 nan 0.000 0.447 131 R N 0.488 121.026 120.500 0.063 0.000 2.112 131 R HA -0.252 4.088 4.340 -0.000 0.000 0.242 131 R C 2.489 178.816 176.300 0.046 0.000 1.137 131 R CA 2.445 58.577 56.100 0.052 0.000 0.944 131 R CB -0.479 29.850 30.300 0.047 0.000 0.857 131 R HN 0.418 nan 8.270 nan 0.000 0.435 132 R N -0.377 120.157 120.500 0.057 0.000 2.115 132 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 132 R C 1.843 178.175 176.300 0.052 0.000 1.100 132 R CA 1.169 57.302 56.100 0.056 0.000 0.980 132 R CB -0.235 30.108 30.300 0.073 0.000 0.875 132 R HN 0.385 nan 8.270 nan 0.000 0.445 133 A N 0.589 123.449 122.820 0.067 0.000 2.248 133 A HA -0.036 4.284 4.320 -0.000 0.000 0.210 133 A C 1.481 179.061 177.584 -0.007 0.000 1.174 133 A CA 0.770 52.821 52.037 0.024 0.000 0.750 133 A CB -0.094 18.930 19.000 0.042 0.000 0.780 133 A HN 0.240 nan 8.150 nan 0.000 0.478 134 I N -1.951 118.623 120.570 0.006 0.000 3.518 134 I HA 0.088 4.258 4.170 -0.000 0.000 0.260 134 I C 1.943 178.046 176.117 -0.023 0.000 1.148 134 I CA 0.541 61.835 61.300 -0.010 0.000 1.440 134 I CB -1.239 36.762 38.000 0.001 0.000 1.485 134 I HN 0.046 nan 8.210 nan 0.000 0.456 135 K N 1.396 121.788 120.400 -0.013 0.000 2.160 135 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 135 K C 1.972 178.562 176.600 -0.017 0.000 1.047 135 K CA 1.586 57.861 56.287 -0.019 0.000 0.930 135 K CB -0.118 32.381 32.500 -0.002 0.000 0.720 135 K HN 0.466 nan 8.250 nan 0.000 0.450 136 Q N -0.732 119.063 119.800 -0.009 0.000 2.089 136 Q HA 0.020 4.360 4.340 -0.000 0.000 0.195 136 Q C 1.766 177.752 176.000 -0.024 0.000 0.963 136 Q CA 0.976 56.773 55.803 -0.010 0.000 0.834 136 Q CB -0.038 28.701 28.738 0.002 0.000 0.906 136 Q HN 0.218 nan 8.270 nan 0.000 0.452 137 A N 0.194 122.994 122.820 -0.034 0.000 2.186 137 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 137 A C 1.881 179.444 177.584 -0.035 0.000 1.159 137 A CA 1.220 53.231 52.037 -0.044 0.000 0.680 137 A CB -0.200 18.767 19.000 -0.055 0.000 0.787 137 A HN 0.308 nan 8.150 nan 0.000 0.467 138 V N -1.250 118.643 119.914 -0.034 0.000 2.575 138 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 138 V C 2.469 178.548 176.094 -0.025 0.000 1.045 138 V CA 1.615 63.895 62.300 -0.033 0.000 1.065 138 V CB -0.391 31.399 31.823 -0.056 0.000 0.717 138 V HN 0.600 nan 8.190 nan 0.000 0.467 139 Q N 1.002 120.788 119.800 -0.023 0.000 2.234 139 Q HA -0.203 4.136 4.340 -0.000 0.000 0.206 139 Q C 2.203 178.196 176.000 -0.013 0.000 0.980 139 Q CA 1.814 57.608 55.803 -0.016 0.000 0.869 139 Q CB -0.479 28.252 28.738 -0.012 0.000 0.912 139 Q HN 0.545 nan 8.270 nan 0.000 0.436 140 R N -1.149 119.341 120.500 -0.017 0.000 2.096 140 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 140 R C 1.757 178.049 176.300 -0.014 0.000 1.127 140 R CA 1.407 57.497 56.100 -0.017 0.000 0.968 140 R CB -0.023 30.262 30.300 -0.025 0.000 0.861 140 R HN 0.231 nan 8.270 nan 0.000 0.440 141 V N 0.533 120.440 119.914 -0.011 0.000 2.719 141 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 141 V C 2.025 178.120 176.094 0.002 0.000 1.065 141 V CA 1.090 63.387 62.300 -0.004 0.000 1.086 141 V CB -0.011 31.814 31.823 0.002 0.000 0.700 141 V HN 0.335 nan 8.190 nan 0.000 0.467 142 M N -0.966 118.635 119.600 0.002 0.000 2.486 142 M HA 0.080 4.560 4.480 -0.000 0.000 0.264 142 M C 2.002 178.304 176.300 0.004 0.000 1.125 142 M CA 0.836 56.141 55.300 0.007 0.000 1.144 142 M CB -0.786 31.818 32.600 0.007 0.000 1.353 142 M HN 0.369 nan 8.290 nan 0.000 0.466 143 E N 1.085 121.284 120.200 -0.001 0.000 2.204 143 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 143 E C 0.447 177.045 176.600 -0.003 0.000 0.989 143 E CA 0.934 57.333 56.400 -0.002 0.000 0.824 143 E CB 0.289 29.987 29.700 -0.004 0.000 0.756 143 E HN 0.373 nan 8.360 nan 0.000 0.477 144 S N -0.146 115.551 115.700 -0.005 0.000 2.979 144 S HA 0.409 4.879 4.470 -0.000 0.000 0.210 144 S C 0.219 174.815 174.600 -0.007 0.000 1.364 144 S CA -0.126 58.069 58.200 -0.007 0.000 1.208 144 S CB 0.417 63.611 63.200 -0.010 0.000 1.167 144 S HN 0.316 nan 8.310 nan 0.000 0.519 145 G N 0.630 109.427 108.800 -0.004 0.000 2.505 145 G HA2 0.322 4.282 3.960 -0.000 0.000 0.191 145 G HA3 0.322 4.282 3.960 -0.000 0.000 0.191 145 G C -0.011 174.884 174.900 -0.008 0.000 0.542 145 G CA -0.159 44.937 45.100 -0.005 0.000 0.917 145 G HN 1.831 nan 8.290 nan 0.000 0.336 146 A N 2.335 125.157 122.820 0.003 0.000 2.597 146 A HA 0.823 5.143 4.320 -0.000 0.000 0.292 146 A C 0.547 178.158 177.584 0.045 0.000 1.057 146 A CA 0.063 52.104 52.037 0.006 0.000 0.674 146 A CB 0.822 19.832 19.000 0.017 0.000 1.278 146 A HN 0.596 nan 8.150 nan 0.000 0.416 147 K N -0.105 120.343 120.400 0.080 0.000 2.323 147 K HA 0.366 4.686 4.320 -0.000 0.000 0.197 147 K C 0.658 177.441 176.600 0.306 0.000 1.043 147 K CA 0.911 57.325 56.287 0.212 0.000 0.997 147 K CB 0.760 33.444 32.500 0.306 0.000 0.807 147 K HN 1.062 nan 8.250 nan 0.000 0.497 148 G N 0.312 109.298 108.800 0.310 0.000 2.691 148 G HA2 0.564 4.524 3.960 -0.000 0.000 0.298 148 G HA3 0.564 4.524 3.960 -0.000 0.000 0.298 148 G C -1.961 173.047 174.900 0.179 0.000 1.471 148 G CA -0.514 44.718 45.100 0.220 0.000 0.912 148 G HN 0.093 nan 8.290 nan 0.000 0.553 149 A N 1.282 124.151 122.820 0.082 0.000 2.475 149 A HA 0.951 5.271 4.320 -0.000 0.000 0.301 149 A C -0.720 176.862 177.584 -0.004 0.000 1.059 149 A CA -0.842 51.234 52.037 0.066 0.000 0.710 149 A CB 2.311 21.332 19.000 0.035 0.000 1.288 149 A HN 0.909 nan 8.150 nan 0.000 0.408 150 K N 1.624 122.043 120.400 0.032 0.000 2.581 150 K HA 0.577 4.896 4.320 -0.000 0.000 0.249 150 K C -2.102 174.520 176.600 0.036 0.000 0.966 150 K CA -0.342 55.897 56.287 -0.080 0.000 0.811 150 K CB 1.962 34.362 32.500 -0.167 0.000 1.223 150 K HN 0.488 nan 8.250 nan 0.000 0.438 151 V N 6.074 125.943 119.914 -0.076 0.000 2.448 151 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 151 V C -0.392 175.701 176.094 -0.001 0.000 1.025 151 V CA -0.708 61.599 62.300 0.011 0.000 0.859 151 V CB 1.542 33.353 31.823 -0.019 0.000 0.988 151 V HN 0.670 nan 8.190 nan 0.000 0.431 152 I N 5.219 125.859 120.570 0.117 0.000 2.436 152 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 152 I C -0.335 175.877 176.117 0.159 0.000 1.010 152 I CA -0.703 60.690 61.300 0.155 0.000 1.098 152 I CB 2.063 40.210 38.000 0.244 0.000 1.266 152 I HN 0.308 nan 8.210 nan 0.000 0.434 153 V N 4.045 124.044 119.914 0.142 0.000 3.211 153 V HA 0.503 4.623 4.120 -0.000 0.000 0.319 153 V C 0.541 176.725 176.094 0.149 0.000 1.096 153 V CA -0.438 61.942 62.300 0.133 0.000 1.029 153 V CB 1.712 33.598 31.823 0.105 0.000 1.137 153 V HN 0.916 nan 8.190 nan 0.000 0.453 154 S N 0.825 116.611 115.700 0.143 0.000 2.389 154 S HA 0.673 5.143 4.470 -0.000 0.000 0.230 154 S C 0.314 174.980 174.600 0.111 0.000 1.197 154 S CA 0.110 58.390 58.200 0.134 0.000 1.092 154 S CB 0.551 63.837 63.200 0.145 0.000 1.050 154 S HN 1.242 nan 8.310 nan 0.000 0.466 155 G N -1.878 106.983 108.800 0.103 0.000 2.473 155 G HA2 0.608 4.568 3.960 -0.000 0.000 0.321 155 G HA3 0.608 4.568 3.960 -0.000 0.000 0.321 155 G C -0.303 174.661 174.900 0.107 0.000 1.200 155 G CA -0.955 44.199 45.100 0.090 0.000 0.963 155 G HN 0.619 nan 8.290 nan 0.000 0.483 156 R N -0.979 119.578 120.500 0.094 0.000 3.142 156 R HA -0.140 4.200 4.340 -0.000 0.000 0.498 156 R C 0.482 176.831 176.300 0.082 0.000 0.758 156 R CA 0.062 56.228 56.100 0.111 0.000 1.276 156 R CB -1.978 28.440 30.300 0.196 0.000 2.010 156 R HN 0.613 nan 8.270 nan 0.000 0.442 157 I N 1.597 122.209 120.570 0.069 0.000 2.989 157 I HA -0.182 3.987 4.170 -0.000 0.000 0.311 157 I C 1.704 177.790 176.117 -0.052 0.000 1.221 157 I CA 2.108 63.434 61.300 0.043 0.000 1.449 157 I CB 0.089 38.117 38.000 0.047 0.000 1.325 157 I HN 0.548 nan 8.210 nan 0.000 0.557 158 G N 4.584 113.327 108.800 -0.095 0.000 2.212 158 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.267 158 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.267 158 G C 1.035 175.686 174.900 -0.415 0.000 1.002 158 G CA 0.599 45.581 45.100 -0.196 0.000 0.729 158 G HN 1.777 nan 8.290 nan 0.000 0.517 159 G N -1.650 106.730 108.800 -0.701 0.000 2.162 159 G HA2 0.135 4.095 3.960 -0.000 0.000 0.260 159 G HA3 0.135 4.095 3.960 -0.000 0.000 0.260 159 G C 0.875 175.610 174.900 -0.275 0.000 0.976 159 G CA 1.188 45.768 45.100 -0.866 0.000 0.655 159 G HN 2.337 nan 8.290 nan 0.000 0.533 160 A N 0.042 122.764 122.820 -0.164 0.000 2.520 160 A HA 0.538 4.858 4.320 -0.000 0.000 0.245 160 A C 1.204 178.774 177.584 -0.023 0.000 1.072 160 A CA 1.335 53.329 52.037 -0.071 0.000 0.761 160 A CB 0.207 19.180 19.000 -0.045 0.000 1.004 160 A HN 0.627 nan 8.150 nan 0.000 0.499 161 E N 1.029 121.222 120.200 -0.010 0.000 2.085 161 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 161 E C 0.793 177.402 176.600 0.016 0.000 0.994 161 E CA 1.268 57.675 56.400 0.011 0.000 0.801 161 E CB 0.045 29.750 29.700 0.009 0.000 0.743 161 E HN 0.751 nan 8.360 nan 0.000 0.453 162 Q N 0.789 120.594 119.800 0.008 0.000 2.300 162 Q HA 0.160 4.500 4.340 -0.000 0.000 0.262 162 Q C -1.336 174.676 176.000 0.019 0.000 1.109 162 Q CA 0.052 55.862 55.803 0.012 0.000 0.905 162 Q CB 0.796 29.537 28.738 0.006 0.000 1.280 162 Q HN 0.234 nan 8.270 nan 0.000 0.426 163 A N 5.905 128.741 122.820 0.028 0.000 2.438 163 A HA 0.307 4.627 4.320 -0.000 0.000 0.280 163 A C -0.024 177.581 177.584 0.035 0.000 1.160 163 A CA -0.158 51.903 52.037 0.039 0.000 0.821 163 A CB 0.109 19.136 19.000 0.044 0.000 1.101 163 A HN 0.881 nan 8.150 nan 0.000 0.515 164 R N 0.686 121.210 120.500 0.041 0.000 2.745 164 R HA 0.775 5.115 4.340 -0.000 0.000 0.214 164 R C -0.410 175.924 176.300 0.057 0.000 1.456 164 R CA -0.329 55.796 56.100 0.041 0.000 0.974 164 R CB 0.595 30.918 30.300 0.039 0.000 2.210 164 R HN 0.589 nan 8.270 nan 0.000 0.520 165 T N 0.633 115.227 114.554 0.067 0.000 4.111 165 T HA 0.105 4.455 4.350 -0.000 0.000 0.346 165 T C -1.809 172.966 174.700 0.125 0.000 0.893 165 T CA -0.537 61.618 62.100 0.091 0.000 1.011 165 T CB 0.869 69.783 68.868 0.077 0.000 1.094 165 T HN 0.385 nan 8.240 nan 0.000 0.467 166 E N 3.135 123.418 120.200 0.139 0.000 2.259 166 E HA 0.584 4.934 4.350 -0.000 0.000 0.281 166 E C -1.371 175.368 176.600 0.231 0.000 1.027 166 E CA -0.345 56.153 56.400 0.163 0.000 0.838 166 E CB 0.700 30.469 29.700 0.115 0.000 1.066 166 E HN 0.620 nan 8.360 nan 0.000 0.401 167 W N 4.064 125.377 121.300 0.022 0.000 2.900 167 W HA 0.677 5.337 4.660 -0.000 0.000 0.336 167 W C -1.762 174.761 176.519 0.007 0.000 1.064 167 W CA -0.471 56.880 57.345 0.011 0.000 1.237 167 W CB 1.190 30.646 29.460 -0.006 0.000 1.391 167 W HN 0.592 nan 8.180 nan 0.000 0.468 168 A N 4.216 126.655 122.820 -0.634 0.000 2.488 168 A HA 0.930 5.250 4.320 -0.000 0.000 0.295 168 A C -1.548 175.611 177.584 -0.710 0.000 1.045 168 A CA -0.083 51.579 52.037 -0.626 0.000 0.703 168 A CB 0.918 19.778 19.000 -0.233 0.000 1.271 168 A HN 1.533 nan 8.150 nan 0.000 0.400 169 A N 1.362 123.755 122.820 -0.713 0.000 2.588 169 A HA 0.961 5.280 4.320 -0.000 0.000 0.290 169 A C -0.852 176.583 177.584 -0.249 0.000 1.136 169 A CA -0.359 51.403 52.037 -0.458 0.000 0.681 169 A CB 1.695 20.374 19.000 -0.535 0.000 1.282 169 A HN 1.300 nan 8.150 nan 0.000 0.421 170 Q N -0.891 118.823 119.800 -0.142 0.000 2.633 170 Q HA 0.495 4.835 4.340 -0.000 0.000 0.289 170 Q C 0.256 176.238 176.000 -0.031 0.000 0.940 170 Q CA 0.211 55.972 55.803 -0.070 0.000 0.785 170 Q CB 1.688 30.396 28.738 -0.050 0.000 1.467 170 Q HN 2.774 nan 8.270 nan 0.000 0.401 171 G N 1.607 110.401 108.800 -0.010 0.000 2.564 171 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 171 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 171 G C -0.879 174.006 174.900 -0.025 0.000 1.242 171 G CA 0.164 45.271 45.100 0.012 0.000 0.951 171 G HN 0.614 nan 8.290 nan 0.000 0.564 172 R N -1.007 119.466 120.500 -0.044 0.000 2.664 172 R HA 0.617 4.957 4.340 -0.000 0.000 0.286 172 R C -1.009 175.085 176.300 -0.344 0.000 0.967 172 R CA -0.665 55.308 56.100 -0.211 0.000 0.933 172 R CB 2.324 32.436 30.300 -0.313 0.000 1.146 172 R HN 0.526 nan 8.270 nan 0.000 0.468 173 V N 3.180 122.895 119.914 -0.331 0.000 2.658 173 V HA 0.191 4.310 4.120 -0.000 0.000 0.259 173 V C -2.447 173.509 176.094 -0.230 0.000 0.933 173 V CA -1.443 60.698 62.300 -0.265 0.000 0.871 173 V CB 1.340 33.120 31.823 -0.071 0.000 1.062 173 V HN 0.686 nan 8.190 nan 0.000 0.479 174 P HA 0.350 nan 4.420 nan 0.000 0.273 174 P C 0.571 177.876 177.300 0.009 0.000 1.319 174 P CA 0.022 63.033 63.100 -0.148 0.000 0.885 174 P CB 0.806 32.410 31.700 -0.161 0.000 1.015 175 L N 1.407 122.631 121.223 0.002 0.000 2.529 175 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 175 L C 1.530 178.557 176.870 0.262 0.000 1.113 175 L CA 0.633 55.539 54.840 0.110 0.000 0.861 175 L CB -0.587 41.484 42.059 0.020 0.000 1.012 175 L HN 0.516 nan 8.230 nan 0.000 0.461 176 H N -1.192 117.949 119.070 0.119 0.000 2.529 176 H HA 0.194 4.750 4.556 -0.000 0.000 0.277 176 H C -0.015 175.438 175.328 0.207 0.000 1.004 176 H CA -0.375 55.770 56.048 0.162 0.000 1.167 176 H CB 0.461 30.267 29.762 0.073 0.000 1.445 176 H HN 0.135 nan 8.280 nan 0.000 0.554 177 T N 1.178 115.900 114.554 0.280 0.000 2.859 177 T HA 0.123 4.473 4.350 -0.000 0.000 0.281 177 T C 0.960 175.728 174.700 0.113 0.000 1.005 177 T CA -0.653 61.549 62.100 0.170 0.000 1.025 177 T CB 2.167 71.108 68.868 0.122 0.000 0.977 177 T HN 0.069 nan 8.240 nan 0.000 0.458 178 L N 1.718 122.949 121.223 0.013 0.000 2.221 178 L HA 0.147 4.487 4.340 -0.000 0.000 0.202 178 L C 1.933 178.792 176.870 -0.019 0.000 1.074 178 L CA 1.219 56.001 54.840 -0.095 0.000 0.795 178 L CB -0.803 41.147 42.059 -0.182 0.000 0.960 178 L HN 0.692 nan 8.230 nan 0.000 0.458 179 R N 0.485 121.001 120.500 0.026 0.000 4.980 179 R HA 0.306 4.646 4.340 -0.000 0.000 0.190 179 R C 0.864 177.243 176.300 0.133 0.000 2.095 179 R CA 0.600 56.732 56.100 0.053 0.000 1.717 179 R CB -0.380 29.951 30.300 0.050 0.000 1.337 179 R HN 0.120 nan 8.270 nan 0.000 0.820 180 A N 1.391 124.302 122.820 0.152 0.000 2.026 180 A HA 0.013 4.333 4.320 -0.000 0.000 0.201 180 A C 0.920 178.584 177.584 0.133 0.000 1.318 180 A CA 0.159 52.389 52.037 0.321 0.000 0.857 180 A CB 0.066 19.269 19.000 0.339 0.000 0.939 180 A HN 0.602 nan 8.150 nan 0.000 0.476 181 N N -0.134 118.599 118.700 0.054 0.000 2.714 181 N HA -0.159 4.581 4.740 -0.000 0.000 0.252 181 N C -0.672 174.836 175.510 -0.002 0.000 1.014 181 N CA 0.657 53.700 53.050 -0.011 0.000 0.735 181 N CB -1.817 36.625 38.487 -0.075 0.000 0.924 181 N HN 0.531 nan 8.380 nan 0.000 0.540 182 I N -0.052 120.588 120.570 0.117 0.000 2.371 182 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 182 I C 0.748 176.948 176.117 0.138 0.000 1.028 182 I CA -0.689 60.717 61.300 0.177 0.000 1.345 182 I CB 0.761 38.953 38.000 0.319 0.000 1.407 182 I HN 0.158 nan 8.210 nan 0.000 0.501 183 D N 5.752 126.217 120.400 0.109 0.000 2.256 183 D HA 0.237 4.877 4.640 -0.000 0.000 0.250 183 D C -1.338 175.032 176.300 0.116 0.000 1.093 183 D CA 0.216 54.272 54.000 0.093 0.000 0.882 183 D CB 0.810 41.639 40.800 0.048 0.000 1.185 183 D HN 0.366 nan 8.370 nan 0.000 0.437 184 Y N 1.666 121.940 120.300 -0.043 0.000 2.504 184 Y HA 0.601 5.151 4.550 -0.000 0.000 0.344 184 Y C -0.480 175.398 175.900 -0.037 0.000 1.023 184 Y CA -0.355 57.670 58.100 -0.125 0.000 1.020 184 Y CB 1.966 40.320 38.460 -0.177 0.000 1.282 184 Y HN 0.477 nan 8.280 nan 0.000 0.454 185 G N 3.282 111.668 108.800 -0.690 0.000 2.646 185 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 185 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 185 G C -2.710 171.896 174.900 -0.489 0.000 1.445 185 G CA -0.804 44.056 45.100 -0.401 0.000 0.814 185 G HN 0.587 nan 8.290 nan 0.000 0.495 186 F N 1.367 121.107 119.950 -0.349 0.000 2.539 186 F HA 0.781 5.308 4.527 -0.000 0.000 0.328 186 F C 0.080 175.804 175.800 -0.127 0.000 1.148 186 F CA -0.744 57.099 58.000 -0.262 0.000 0.940 186 F CB 1.534 40.426 39.000 -0.179 0.000 1.194 186 F HN 0.795 nan 8.300 nan 0.000 0.438 187 A N 5.765 128.077 122.820 -0.848 0.000 2.281 187 A HA 0.739 5.059 4.320 -0.000 0.000 0.329 187 A C -0.711 176.208 177.584 -1.107 0.000 1.122 187 A CA -0.591 51.005 52.037 -0.735 0.000 0.850 187 A CB 0.933 19.714 19.000 -0.364 0.000 1.207 187 A HN 0.805 nan 8.150 nan 0.000 0.495 188 L N 0.166 121.028 121.223 -0.602 0.000 2.675 188 L HA 0.826 5.166 4.340 -0.000 0.000 0.190 188 L C 0.864 177.614 176.870 -0.200 0.000 1.372 188 L CA 1.188 55.797 54.840 -0.385 0.000 2.736 188 L CB -0.927 41.014 42.059 -0.195 0.000 2.582 188 L HN 1.542 nan 8.230 nan 0.000 1.043 189 A N -0.202 122.539 122.820 -0.132 0.000 2.405 189 A HA 0.173 4.493 4.320 -0.000 0.000 0.665 189 A C -0.413 177.119 177.584 -0.086 0.000 0.185 189 A CA -0.498 51.487 52.037 -0.088 0.000 0.131 189 A CB -0.409 18.555 19.000 -0.060 0.000 3.838 189 A HN 0.519 nan 8.150 nan 0.000 0.535 190 R N 1.088 121.528 120.500 -0.100 0.000 2.583 190 R HA 0.279 4.619 4.340 -0.000 0.000 0.329 190 R C 0.438 176.640 176.300 -0.164 0.000 1.166 190 R CA 0.281 56.314 56.100 -0.111 0.000 1.264 190 R CB 0.965 31.216 30.300 -0.081 0.000 1.324 190 R HN 1.167 nan 8.270 nan 0.000 0.684 191 T N -2.564 111.822 114.554 -0.279 0.000 2.663 191 T HA -0.013 4.336 4.350 -0.000 0.000 0.325 191 T C 1.519 175.955 174.700 -0.439 0.000 1.059 191 T CA 0.132 61.956 62.100 -0.459 0.000 1.039 191 T CB 0.850 69.110 68.868 -1.013 0.000 0.996 191 T HN 0.066 nan 8.240 nan 0.000 0.539 192 T N 0.480 114.811 114.554 -0.372 0.000 2.821 192 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 192 T C 1.451 176.091 174.700 -0.100 0.000 1.046 192 T CA 1.826 63.840 62.100 -0.145 0.000 1.139 192 T CB -0.673 68.198 68.868 0.006 0.000 0.871 192 T HN 0.860 nan 8.240 nan 0.000 0.454 193 Y N 1.061 121.372 120.300 0.019 0.000 2.578 193 Y HA 0.524 5.074 4.550 -0.000 0.000 0.297 193 Y C 1.257 177.170 175.900 0.021 0.000 1.176 193 Y CA -0.375 57.737 58.100 0.020 0.000 1.315 193 Y CB -0.464 38.008 38.460 0.021 0.000 1.031 193 Y HN 0.296 nan 8.280 nan 0.000 0.524 194 G N -0.456 108.296 108.800 -0.081 0.000 2.366 194 G HA2 0.232 4.192 3.960 -0.000 0.000 0.190 194 G HA3 0.232 4.192 3.960 -0.000 0.000 0.190 194 G C -1.896 172.959 174.900 -0.075 0.000 1.299 194 G CA -0.408 44.680 45.100 -0.020 0.000 1.056 194 G HN 0.069 nan 8.290 nan 0.000 0.468 195 V N 1.810 121.719 119.914 -0.010 0.000 2.524 195 V HA 0.572 4.691 4.120 -0.000 0.000 0.297 195 V C 0.121 176.242 176.094 0.046 0.000 1.035 195 V CA -0.751 61.546 62.300 -0.006 0.000 0.867 195 V CB 1.337 33.167 31.823 0.012 0.000 1.004 195 V HN 0.701 nan 8.190 nan 0.000 0.426 196 L N 2.970 124.218 121.223 0.042 0.000 2.744 196 L HA 0.871 5.211 4.340 -0.000 0.000 0.218 196 L C 0.801 177.740 176.870 0.115 0.000 1.190 196 L CA 0.118 55.010 54.840 0.087 0.000 0.869 196 L CB 1.280 43.390 42.059 0.085 0.000 1.652 196 L HN 0.791 nan 8.230 nan 0.000 0.519 197 G N -0.837 108.049 108.800 0.145 0.000 2.755 197 G HA2 0.554 4.514 3.960 -0.000 0.000 0.297 197 G HA3 0.554 4.514 3.960 -0.000 0.000 0.297 197 G C -2.017 173.018 174.900 0.225 0.000 1.441 197 G CA -0.240 45.025 45.100 0.274 0.000 0.964 197 G HN 0.248 nan 8.290 nan 0.000 0.540 198 V N 1.160 121.170 119.914 0.160 0.000 2.569 198 V HA 0.532 4.652 4.120 -0.000 0.000 0.301 198 V C -0.461 175.752 176.094 0.197 0.000 1.044 198 V CA -1.055 61.295 62.300 0.083 0.000 0.874 198 V CB 1.880 33.646 31.823 -0.096 0.000 1.002 198 V HN 0.699 nan 8.190 nan 0.000 0.424 199 K N 3.341 123.877 120.400 0.227 0.000 2.425 199 K HA 0.791 5.111 4.320 -0.000 0.000 0.259 199 K C -0.274 176.407 176.600 0.135 0.000 0.978 199 K CA -0.310 56.089 56.287 0.186 0.000 0.883 199 K CB 2.242 35.007 32.500 0.442 0.000 1.110 199 K HN 0.845 nan 8.250 nan 0.000 0.436 200 A N 3.135 125.875 122.820 -0.134 0.000 2.306 200 A HA 0.559 4.879 4.320 -0.000 0.000 0.314 200 A C -1.281 176.234 177.584 -0.116 0.000 1.164 200 A CA -0.400 51.611 52.037 -0.043 0.000 0.822 200 A CB 0.237 19.177 19.000 -0.099 0.000 1.130 200 A HN 0.661 nan 8.150 nan 0.000 0.496 201 Y N 2.510 122.853 120.300 0.071 0.000 2.402 201 Y HA 0.348 4.898 4.550 -0.000 0.000 0.325 201 Y C -0.236 175.728 175.900 0.107 0.000 1.009 201 Y CA -0.713 57.470 58.100 0.139 0.000 1.278 201 Y CB 1.496 40.039 38.460 0.140 0.000 1.105 201 Y HN 0.470 nan 8.280 nan 0.000 0.476 202 I N 4.720 125.412 120.570 0.204 0.000 2.377 202 I HA 0.088 4.258 4.170 -0.000 0.000 0.282 202 I C -0.190 176.037 176.117 0.182 0.000 1.091 202 I CA -0.624 60.768 61.300 0.154 0.000 1.207 202 I CB -0.151 37.890 38.000 0.069 0.000 1.429 202 I HN 0.447 nan 8.210 nan 0.000 0.491 203 F N 6.272 126.279 119.950 0.095 0.000 2.571 203 F HA 0.145 4.672 4.527 -0.000 0.000 0.384 203 F C 0.163 175.992 175.800 0.050 0.000 1.058 203 F CA 0.557 58.603 58.000 0.077 0.000 1.200 203 F CB 0.626 39.665 39.000 0.066 0.000 1.077 203 F HN 0.342 nan 8.300 nan 0.000 0.558 204 L N 4.034 124.913 121.223 -0.573 0.000 2.675 204 L HA 0.487 4.827 4.340 -0.000 0.000 0.190 204 L C 1.069 177.487 176.870 -0.754 0.000 1.372 204 L CA -0.195 54.339 54.840 -0.510 0.000 2.736 204 L CB -0.517 41.404 42.059 -0.230 0.000 2.582 204 L HN 0.635 nan 8.230 nan 0.000 1.043 205 G N 0.455 108.989 108.800 -0.443 0.000 2.339 205 G HA2 0.249 4.209 3.960 -0.000 0.000 0.287 205 G HA3 0.249 4.209 3.960 -0.000 0.000 0.287 205 G C -0.597 174.142 174.900 -0.268 0.000 1.163 205 G CA -0.204 44.710 45.100 -0.311 0.000 0.872 205 G HN 0.295 nan 8.290 nan 0.000 0.464 206 E N 0.968 121.082 120.200 -0.143 0.000 2.397 206 E HA 0.254 4.604 4.350 -0.000 0.000 0.254 206 E C 0.802 177.417 176.600 0.025 0.000 1.231 206 E CA -0.348 56.092 56.400 0.066 0.000 0.954 206 E CB 0.678 30.485 29.700 0.179 0.000 1.024 206 E HN 0.456 nan 8.360 nan 0.000 0.481 207 V N -1.213 118.731 119.914 0.049 0.000 4.766 207 V HA -0.310 3.810 4.120 -0.000 0.000 0.260 207 V C 0.276 176.373 176.094 0.005 0.000 0.542 207 V CA 1.513 63.828 62.300 0.025 0.000 0.766 207 V CB -3.195 28.640 31.823 0.020 0.000 0.697 207 V HN 0.639 nan 8.190 nan 0.000 1.171 208 I N 0.000 120.570 120.570 0.001 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494