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 1i4a_1_A DATA FIRST_RESID 10 DATA SEQUENCE ASGFNAAEDA QTLRKAMKGL GTDEDAIINV LAYRSTAQRQ EIRTAYKTTI DATA SEQUENCE GRDLMDDLKS ELSGNFEQVI LGMMTPTVLY DVQELRKAMK GAGTDEGCLI DATA SEQUENCE EILASRTPEE IRRINQTYQL QYGRSLEDDI RSDTSFMFQR VLVSLSAGGR DATA SEQUENCE DESNYLDDAL MRQDAQDLYE AGEKKWGTDE VKFLTVLCSR NRNHLLHVFD DATA SEQUENCE EYKRIAQKDI EQSIKSETSG SFEDALLAIV KCMRNKSAYF AERLYKSMKG DATA SEQUENCE LGTDDDTLIR VMVSRAEIDM LDIRANFKRL YGKSLYSFIK GDTSGDYRKV DATA SEQUENCE LLILCGGDD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.581 177.584 -0.004 0.000 1.274 10 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 10 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 11 S N -2.212 113.489 115.700 0.000 0.000 2.690 11 S HA 0.583 5.056 4.470 0.006 0.000 0.264 11 S C 0.561 175.170 174.600 0.016 0.000 1.040 11 S CA 0.589 58.789 58.200 -0.000 0.000 0.869 11 S CB 0.064 63.252 63.200 -0.019 0.000 1.132 11 S HN 1.594 nan 8.310 nan 0.000 0.474 12 G N 0.649 109.466 108.800 0.028 0.000 3.329 12 G HA2 0.491 4.454 3.960 0.006 0.000 0.180 12 G HA3 0.491 4.454 3.960 0.006 0.000 0.180 12 G C -0.485 174.479 174.900 0.108 0.000 1.640 12 G CA -0.247 44.896 45.100 0.071 0.000 1.018 12 G HN 0.801 nan 8.290 nan 0.000 0.581 13 F N 1.747 121.706 119.950 0.015 0.000 2.445 13 F HA 0.567 5.097 4.527 0.006 0.000 0.359 13 F C -0.307 175.504 175.800 0.017 0.000 1.101 13 F CA -1.488 56.523 58.000 0.018 0.000 1.177 13 F CB 0.653 39.665 39.000 0.020 0.000 1.110 13 F HN 0.223 nan 8.300 nan 0.000 0.522 14 N N 4.576 122.857 118.700 -0.699 0.000 2.531 14 N HA 0.485 5.229 4.740 0.006 0.000 0.268 14 N C 0.355 175.416 175.510 -0.748 0.000 1.023 14 N CA 0.102 52.772 53.050 -0.633 0.000 0.896 14 N CB 1.666 39.995 38.487 -0.264 0.000 1.233 14 N HN 0.698 nan 8.380 nan 0.000 0.512 15 A N 3.122 125.418 122.820 -0.873 0.000 1.908 15 A HA -0.097 4.227 4.320 0.006 0.000 0.218 15 A C 2.119 179.602 177.584 -0.168 0.000 1.181 15 A CA 2.024 53.803 52.037 -0.430 0.000 0.627 15 A CB -0.948 17.943 19.000 -0.182 0.000 0.818 15 A HN 0.717 nan 8.150 nan 0.000 0.445 16 A N -0.322 122.407 122.820 -0.153 0.000 1.877 16 A HA -0.189 4.135 4.320 0.006 0.000 0.216 16 A C 1.940 179.487 177.584 -0.061 0.000 1.186 16 A CA 1.724 53.715 52.037 -0.077 0.000 0.620 16 A CB -0.563 18.392 19.000 -0.074 0.000 0.822 16 A HN 0.638 nan 8.150 nan 0.000 0.443 17 E N -0.322 119.824 120.200 -0.090 0.000 2.077 17 E HA -0.186 4.168 4.350 0.006 0.000 0.193 17 E C 1.501 178.089 176.600 -0.020 0.000 0.989 17 E CA 1.148 57.515 56.400 -0.055 0.000 0.800 17 E CB -0.182 29.477 29.700 -0.067 0.000 0.746 17 E HN 0.511 nan 8.360 nan 0.000 0.452 18 D N 0.359 120.742 120.400 -0.028 0.000 2.144 18 D HA -0.127 4.516 4.640 0.006 0.000 0.199 18 D C 1.849 178.197 176.300 0.081 0.000 0.984 18 D CA 1.195 55.219 54.000 0.040 0.000 0.834 18 D CB -0.251 40.595 40.800 0.077 0.000 0.955 18 D HN 0.164 nan 8.370 nan 0.000 0.465 19 A N 0.959 123.830 122.820 0.086 0.000 1.908 19 A HA -0.220 4.104 4.320 0.006 0.000 0.218 19 A C 2.080 179.750 177.584 0.144 0.000 1.181 19 A CA 1.343 53.491 52.037 0.184 0.000 0.627 19 A CB -0.366 18.721 19.000 0.145 0.000 0.818 19 A HN 0.097 nan 8.150 nan 0.000 0.445 20 Q N -0.373 119.459 119.800 0.053 0.000 2.084 20 Q HA -0.115 4.228 4.340 0.006 0.000 0.202 20 Q C 2.172 178.205 176.000 0.054 0.000 0.978 20 Q CA 2.022 57.841 55.803 0.027 0.000 0.844 20 Q CB -1.479 27.259 28.738 -0.001 0.000 0.898 20 Q HN 0.645 nan 8.270 nan 0.000 0.426 21 T N 1.935 116.524 114.554 0.058 0.000 2.684 21 T HA -0.122 4.231 4.350 0.006 0.000 0.267 21 T C 1.932 176.684 174.700 0.087 0.000 1.036 21 T CA 1.079 63.216 62.100 0.061 0.000 1.148 21 T CB -0.193 68.710 68.868 0.057 0.000 0.863 21 T HN 0.034 nan 8.240 nan 0.000 0.436 22 L N 0.771 122.066 121.223 0.120 0.000 2.056 22 L HA 0.053 4.397 4.340 0.006 0.000 0.207 22 L C 2.556 179.536 176.870 0.183 0.000 1.078 22 L CA 1.415 56.338 54.840 0.138 0.000 0.749 22 L CB -0.781 41.356 42.059 0.130 0.000 0.901 22 L HN 0.065 nan 8.230 nan 0.000 0.433 23 R N 0.190 120.832 120.500 0.238 0.000 2.081 23 R HA -0.145 4.198 4.340 0.006 0.000 0.235 23 R C 2.290 178.653 176.300 0.105 0.000 1.131 23 R CA 1.448 57.670 56.100 0.203 0.000 0.960 23 R CB -0.455 29.882 30.300 0.062 0.000 0.856 23 R HN 0.072 nan 8.270 nan 0.000 0.436 24 K N 0.277 120.721 120.400 0.073 0.000 2.057 24 K HA -0.028 4.296 4.320 0.006 0.000 0.207 24 K C 1.719 178.352 176.600 0.056 0.000 1.049 24 K CA 1.626 57.943 56.287 0.049 0.000 0.931 24 K CB -0.372 32.150 32.500 0.037 0.000 0.714 24 K HN 0.253 nan 8.250 nan 0.000 0.440 25 A N 0.655 123.516 122.820 0.069 0.000 2.019 25 A HA -0.085 4.239 4.320 0.006 0.000 0.219 25 A C 2.046 179.672 177.584 0.070 0.000 1.164 25 A CA 1.407 53.484 52.037 0.067 0.000 0.644 25 A CB -0.280 18.767 19.000 0.078 0.000 0.805 25 A HN 0.363 nan 8.150 nan 0.000 0.449 26 M N -0.809 118.840 119.600 0.083 0.000 2.428 26 M HA 0.109 4.593 4.480 0.006 0.000 0.239 26 M C 0.068 176.408 176.300 0.066 0.000 1.121 26 M CA 0.226 55.574 55.300 0.080 0.000 1.019 26 M CB 0.262 32.922 32.600 0.100 0.000 1.485 26 M HN 0.011 nan 8.290 nan 0.000 0.484 27 K N 1.131 121.565 120.400 0.057 0.000 2.090 27 K HA 0.547 4.870 4.320 0.006 0.000 0.250 27 K C 0.664 177.283 176.600 0.032 0.000 1.004 27 K CA 0.462 56.774 56.287 0.041 0.000 0.919 27 K CB 0.651 33.171 32.500 0.032 0.000 1.045 27 K HN 0.295 nan 8.250 nan 0.000 0.471 28 G N 0.280 109.094 108.800 0.024 0.000 2.697 28 G HA2 -0.286 3.678 3.960 0.006 0.000 0.240 28 G HA3 -0.286 3.678 3.960 0.006 0.000 0.240 28 G C -0.900 174.012 174.900 0.020 0.000 1.346 28 G CA -0.290 44.822 45.100 0.019 0.000 0.887 28 G HN 0.479 nan 8.290 nan 0.000 0.569 29 L N 1.737 122.969 121.223 0.016 0.000 2.367 29 L HA 0.588 4.932 4.340 0.006 0.000 0.275 29 L C 1.404 178.283 176.870 0.016 0.000 1.129 29 L CA 2.408 57.257 54.840 0.015 0.000 0.839 29 L CB 0.424 42.489 42.059 0.010 0.000 1.133 29 L HN 2.831 nan 8.230 nan 0.000 0.453 30 G N 3.545 112.355 108.800 0.017 0.000 2.642 30 G HA2 -0.144 3.820 3.960 0.006 0.000 0.231 30 G HA3 -0.144 3.820 3.960 0.006 0.000 0.231 30 G C -0.450 174.465 174.900 0.026 0.000 1.338 30 G CA -0.306 44.805 45.100 0.018 0.000 0.883 30 G HN 0.910 nan 8.290 nan 0.000 0.570 31 T N 0.240 114.810 114.554 0.026 0.000 3.032 31 T HA 0.460 4.814 4.350 0.006 0.000 0.312 31 T C -1.104 173.614 174.700 0.031 0.000 1.078 31 T CA -0.226 61.898 62.100 0.040 0.000 1.028 31 T CB 1.929 70.833 68.868 0.060 0.000 1.091 31 T HN 0.735 nan 8.240 nan 0.000 0.457 32 D N 2.332 122.756 120.400 0.041 0.000 2.551 32 D HA 0.111 4.754 4.640 0.006 0.000 0.223 32 D C 1.117 177.449 176.300 0.054 0.000 1.144 32 D CA -0.087 53.934 54.000 0.035 0.000 1.025 32 D CB 0.439 41.261 40.800 0.038 0.000 1.085 32 D HN 0.546 nan 8.370 nan 0.000 0.506 33 E N 0.936 121.154 120.200 0.031 0.000 2.153 33 E HA -0.172 4.182 4.350 0.006 0.000 0.194 33 E C 0.810 177.463 176.600 0.089 0.000 0.988 33 E CA 0.797 57.235 56.400 0.063 0.000 0.811 33 E CB 0.338 29.930 29.700 -0.180 0.000 0.746 33 E HN 0.436 nan 8.360 nan 0.000 0.466 34 D N 0.442 120.862 120.400 0.033 0.000 2.178 34 D HA -0.105 4.539 4.640 0.006 0.000 0.202 34 D C 1.835 178.187 176.300 0.087 0.000 0.974 34 D CA 1.133 55.167 54.000 0.056 0.000 0.841 34 D CB -0.178 40.637 40.800 0.024 0.000 0.953 34 D HN 0.166 nan 8.370 nan 0.000 0.478 35 A N 0.562 123.427 122.820 0.076 0.000 1.898 35 A HA -0.103 4.220 4.320 0.006 0.000 0.216 35 A C 2.332 179.980 177.584 0.105 0.000 1.181 35 A CA 0.740 52.823 52.037 0.076 0.000 0.620 35 A CB -0.608 18.429 19.000 0.062 0.000 0.819 35 A HN 0.180 nan 8.150 nan 0.000 0.442 36 I N -0.266 120.382 120.570 0.130 0.000 2.179 36 I HA -0.271 3.903 4.170 0.006 0.000 0.242 36 I C 2.329 178.543 176.117 0.162 0.000 1.088 36 I CA 1.413 62.798 61.300 0.142 0.000 1.357 36 I CB -0.397 37.710 38.000 0.179 0.000 1.051 36 I HN 0.305 nan 8.210 nan 0.000 0.409 37 I N 0.895 121.596 120.570 0.218 0.000 2.179 37 I HA -0.307 3.867 4.170 0.006 0.000 0.242 37 I C 1.973 178.246 176.117 0.259 0.000 1.088 37 I CA 1.651 63.088 61.300 0.228 0.000 1.357 37 I CB -0.645 37.508 38.000 0.254 0.000 1.051 37 I HN 0.258 nan 8.210 nan 0.000 0.409 38 N N 0.039 118.874 118.700 0.225 0.000 2.417 38 N HA -0.134 4.610 4.740 0.006 0.000 0.187 38 N C 1.417 177.056 175.510 0.215 0.000 1.027 38 N CA 0.940 54.108 53.050 0.198 0.000 0.891 38 N CB -0.076 38.446 38.487 0.057 0.000 0.956 38 N HN 0.210 nan 8.380 nan 0.000 0.442 39 V N -0.294 119.739 119.914 0.198 0.000 2.695 39 V HA 0.047 4.170 4.120 0.006 0.000 0.230 39 V C 2.054 178.262 176.094 0.189 0.000 1.110 39 V CA 0.436 62.843 62.300 0.178 0.000 1.159 39 V CB -0.580 31.320 31.823 0.128 0.000 0.875 39 V HN 0.119 nan 8.190 nan 0.000 0.502 40 L N 0.884 122.180 121.223 0.122 0.000 2.043 40 L HA -0.204 4.140 4.340 0.006 0.000 0.212 40 L C 2.546 179.421 176.870 0.009 0.000 1.075 40 L CA 1.877 56.748 54.840 0.051 0.000 0.752 40 L CB -0.797 41.261 42.059 -0.001 0.000 0.891 40 L HN 0.429 nan 8.230 nan 0.000 0.432 41 A N -1.516 121.311 122.820 0.011 0.000 2.168 41 A HA -0.115 4.208 4.320 0.006 0.000 0.215 41 A C 1.114 178.458 177.584 -0.400 0.000 1.152 41 A CA 0.883 52.808 52.037 -0.188 0.000 0.716 41 A CB -0.459 18.406 19.000 -0.225 0.000 0.794 41 A HN 0.497 nan 8.150 nan 0.000 0.465 42 Y N -0.472 119.830 120.300 0.004 0.000 2.720 42 Y HA 0.356 4.910 4.550 0.006 0.000 0.268 42 Y C 0.393 176.285 175.900 -0.012 0.000 1.142 42 Y CA -0.508 57.593 58.100 0.003 0.000 1.193 42 Y CB 0.421 38.894 38.460 0.022 0.000 1.176 42 Y HN 0.048 nan 8.280 nan 0.000 0.542 43 R N -0.039 120.483 120.500 0.037 0.000 2.837 43 R HA 0.505 4.848 4.340 0.006 0.000 0.271 43 R C -0.081 176.160 176.300 -0.098 0.000 0.993 43 R CA -0.700 55.377 56.100 -0.038 0.000 0.931 43 R CB 1.602 31.902 30.300 -0.000 0.000 1.206 43 R HN 0.222 nan 8.270 nan 0.000 0.474 44 S N -0.670 114.937 115.700 -0.156 0.000 2.645 44 S HA 0.129 4.602 4.470 0.006 0.000 0.266 44 S C 0.961 175.488 174.600 -0.122 0.000 1.258 44 S CA -0.306 57.812 58.200 -0.135 0.000 0.990 44 S CB 0.952 64.063 63.200 -0.147 0.000 0.967 44 S HN 0.489 nan 8.310 nan 0.000 0.556 45 T N 1.686 116.178 114.554 -0.102 0.000 2.720 45 T HA -0.099 4.254 4.350 0.006 0.000 0.268 45 T C 2.142 176.798 174.700 -0.074 0.000 1.037 45 T CA 1.721 63.768 62.100 -0.089 0.000 1.144 45 T CB -0.955 67.866 68.868 -0.079 0.000 0.864 45 T HN 0.816 nan 8.240 nan 0.000 0.444 46 A N 1.379 124.152 122.820 -0.079 0.000 1.902 46 A HA -0.177 4.146 4.320 0.006 0.000 0.217 46 A C 2.291 179.832 177.584 -0.073 0.000 1.181 46 A CA 1.559 53.558 52.037 -0.064 0.000 0.623 46 A CB -0.633 18.326 19.000 -0.068 0.000 0.818 46 A HN 0.563 nan 8.150 nan 0.000 0.443 47 Q N -0.750 118.950 119.800 -0.166 0.000 2.119 47 Q HA -0.145 4.199 4.340 0.006 0.000 0.201 47 Q C 2.286 178.299 176.000 0.021 0.000 0.972 47 Q CA 1.381 57.043 55.803 -0.235 0.000 0.847 47 Q CB -0.184 28.141 28.738 -0.687 0.000 0.903 47 Q HN 0.624 nan 8.270 nan 0.000 0.433 48 R N 0.274 120.764 120.500 -0.016 0.000 2.120 48 R HA -0.138 4.205 4.340 0.006 0.000 0.234 48 R C 2.220 178.538 176.300 0.031 0.000 1.123 48 R CA 0.983 57.093 56.100 0.018 0.000 0.975 48 R CB -0.022 30.257 30.300 -0.036 0.000 0.866 48 R HN 0.246 nan 8.270 nan 0.000 0.446 49 Q N 0.673 120.485 119.800 0.020 0.000 2.119 49 Q HA -0.131 4.212 4.340 0.006 0.000 0.201 49 Q C 1.730 177.770 176.000 0.066 0.000 0.972 49 Q CA 1.383 57.203 55.803 0.027 0.000 0.847 49 Q CB -0.013 28.734 28.738 0.015 0.000 0.903 49 Q HN 0.512 nan 8.270 nan 0.000 0.433 50 E N 0.229 120.497 120.200 0.113 0.000 2.150 50 E HA -0.069 4.285 4.350 0.006 0.000 0.193 50 E C 2.048 178.739 176.600 0.151 0.000 0.985 50 E CA 0.453 56.946 56.400 0.154 0.000 0.814 50 E CB -0.039 29.821 29.700 0.266 0.000 0.752 50 E HN 0.325 nan 8.360 nan 0.000 0.466 51 I N 0.858 121.533 120.570 0.176 0.000 2.252 51 I HA -0.250 3.924 4.170 0.006 0.000 0.245 51 I C 2.442 178.625 176.117 0.110 0.000 1.102 51 I CA 1.011 62.397 61.300 0.143 0.000 1.385 51 I CB -0.196 37.892 38.000 0.147 0.000 1.064 51 I HN 0.025 nan 8.210 nan 0.000 0.414 52 R N 0.157 120.697 120.500 0.067 0.000 2.091 52 R HA -0.138 4.206 4.340 0.006 0.000 0.238 52 R C 2.335 178.694 176.300 0.099 0.000 1.136 52 R CA 2.026 58.153 56.100 0.045 0.000 0.959 52 R CB -0.662 29.643 30.300 0.009 0.000 0.856 52 R HN 0.322 nan 8.270 nan 0.000 0.437 53 T N 0.767 115.370 114.554 0.083 0.000 2.708 53 T HA -0.131 4.222 4.350 0.006 0.000 0.266 53 T C 1.933 176.683 174.700 0.083 0.000 1.037 53 T CA 1.445 63.590 62.100 0.075 0.000 1.146 53 T CB -0.240 68.663 68.868 0.059 0.000 0.865 53 T HN 0.391 nan 8.240 nan 0.000 0.435 54 A N 0.230 123.102 122.820 0.086 0.000 1.930 54 A HA -0.067 4.256 4.320 0.006 0.000 0.217 54 A C 2.077 179.717 177.584 0.093 0.000 1.175 54 A CA 1.351 53.426 52.037 0.064 0.000 0.627 54 A CB -0.942 18.079 19.000 0.035 0.000 0.815 54 A HN 0.604 nan 8.150 nan 0.000 0.443 55 Y N 0.472 120.774 120.300 0.003 0.000 2.145 55 Y HA -0.197 4.356 4.550 0.006 0.000 0.286 55 Y C 2.386 178.288 175.900 0.003 0.000 1.145 55 Y CA 2.366 60.468 58.100 0.004 0.000 1.148 55 Y CB -0.163 38.303 38.460 0.010 0.000 0.981 55 Y HN 0.300 nan 8.280 nan 0.000 0.507 56 K N -0.892 119.638 120.400 0.216 0.000 2.097 56 K HA -0.137 4.186 4.320 0.006 0.000 0.205 56 K C 1.911 178.520 176.600 0.015 0.000 1.050 56 K CA 1.850 58.204 56.287 0.112 0.000 0.938 56 K CB -0.209 32.359 32.500 0.114 0.000 0.718 56 K HN 0.283 nan 8.250 nan 0.000 0.442 57 T N -0.030 114.534 114.554 0.016 0.000 2.701 57 T HA -0.097 4.257 4.350 0.006 0.000 0.263 57 T C 1.760 176.435 174.700 -0.041 0.000 1.040 57 T CA 1.853 63.948 62.100 -0.008 0.000 1.147 57 T CB -0.312 68.556 68.868 0.001 0.000 0.865 57 T HN 0.303 nan 8.240 nan 0.000 0.426 58 T N 1.725 116.241 114.554 -0.064 0.000 2.857 58 T HA 0.075 4.429 4.350 0.006 0.000 0.266 58 T C 1.667 176.275 174.700 -0.153 0.000 1.048 58 T CA 0.686 62.728 62.100 -0.097 0.000 1.139 58 T CB -0.050 68.761 68.868 -0.095 0.000 0.874 58 T HN 0.206 nan 8.240 nan 0.000 0.455 59 I N -0.433 119.988 120.570 -0.249 0.000 3.526 59 I HA 0.280 4.454 4.170 0.006 0.000 0.294 59 I C 1.999 178.004 176.117 -0.186 0.000 1.229 59 I CA 0.625 61.739 61.300 -0.311 0.000 1.408 59 I CB -1.178 36.397 38.000 -0.709 0.000 1.127 59 I HN 0.398 nan 8.210 nan 0.000 0.439 60 G N 2.483 111.210 108.800 -0.123 0.000 2.147 60 G HA2 -0.271 3.693 3.960 0.006 0.000 0.244 60 G HA3 -0.271 3.693 3.960 0.006 0.000 0.244 60 G C 0.314 175.202 174.900 -0.020 0.000 1.005 60 G CA 0.127 45.196 45.100 -0.051 0.000 0.713 60 G HN 0.401 nan 8.290 nan 0.000 0.515 61 R N -0.602 119.893 120.500 -0.007 0.000 2.888 61 R HA 0.515 4.858 4.340 0.006 0.000 0.264 61 R C -1.366 175.083 176.300 0.248 0.000 1.045 61 R CA -0.996 55.166 56.100 0.103 0.000 0.962 61 R CB 1.268 31.641 30.300 0.123 0.000 1.210 61 R HN 0.141 nan 8.270 nan 0.000 0.479 62 D N 1.868 122.394 120.400 0.211 0.000 2.317 62 D HA 0.032 4.675 4.640 0.006 0.000 0.234 62 D C 0.765 177.116 176.300 0.085 0.000 1.112 62 D CA -0.278 53.817 54.000 0.158 0.000 0.840 62 D CB 1.580 42.423 40.800 0.071 0.000 1.078 62 D HN 0.263 nan 8.370 nan 0.000 0.486 63 L N 5.631 126.794 121.223 -0.101 0.000 2.043 63 L HA -0.219 4.124 4.340 0.006 0.000 0.212 63 L C 2.044 178.749 176.870 -0.275 0.000 1.075 63 L CA 1.741 56.240 54.840 -0.570 0.000 0.752 63 L CB -0.375 41.278 42.059 -0.677 0.000 0.891 63 L HN 0.527 nan 8.230 nan 0.000 0.432 64 M N -0.921 118.594 119.600 -0.142 0.000 2.117 64 M HA -0.179 4.304 4.480 0.006 0.000 0.262 64 M C 1.991 178.256 176.300 -0.059 0.000 1.065 64 M CA 1.512 56.757 55.300 -0.092 0.000 1.114 64 M CB -1.446 31.122 32.600 -0.054 0.000 1.361 64 M HN 0.278 nan 8.290 nan 0.000 0.408 65 D N 0.807 121.189 120.400 -0.029 0.000 2.097 65 D HA -0.148 4.495 4.640 0.006 0.000 0.195 65 D C 1.599 177.898 176.300 -0.001 0.000 0.989 65 D CA 1.240 55.238 54.000 -0.004 0.000 0.827 65 D CB -0.318 40.493 40.800 0.019 0.000 0.966 65 D HN 0.301 nan 8.370 nan 0.000 0.456 66 D N 0.389 120.788 120.400 -0.002 0.000 2.117 66 D HA -0.081 4.562 4.640 0.006 0.000 0.197 66 D C 2.389 178.683 176.300 -0.009 0.000 0.987 66 D CA 0.318 54.328 54.000 0.017 0.000 0.829 66 D CB -0.370 40.468 40.800 0.064 0.000 0.961 66 D HN 0.217 nan 8.370 nan 0.000 0.460 67 L N 0.531 121.719 121.223 -0.058 0.000 2.046 67 L HA -0.178 4.165 4.340 0.006 0.000 0.208 67 L C 2.315 179.171 176.870 -0.024 0.000 1.077 67 L CA 1.249 56.058 54.840 -0.052 0.000 0.747 67 L CB -0.273 41.727 42.059 -0.099 0.000 0.896 67 L HN 0.006 nan 8.230 nan 0.000 0.432 68 K N -0.204 120.181 120.400 -0.025 0.000 2.097 68 K HA -0.134 4.189 4.320 0.006 0.000 0.206 68 K C 2.258 178.863 176.600 0.007 0.000 1.049 68 K CA 1.680 57.961 56.287 -0.010 0.000 0.933 68 K CB -0.167 32.328 32.500 -0.009 0.000 0.717 68 K HN 0.377 nan 8.250 nan 0.000 0.442 69 S N 0.616 116.324 115.700 0.013 0.000 2.470 69 S HA -0.001 4.472 4.470 0.006 0.000 0.225 69 S C 1.612 176.230 174.600 0.030 0.000 1.006 69 S CA 0.476 58.689 58.200 0.022 0.000 0.934 69 S CB 0.116 63.331 63.200 0.025 0.000 0.778 69 S HN 0.158 nan 8.310 nan 0.000 0.517 70 E N 0.913 121.134 120.200 0.035 0.000 2.216 70 E HA 0.323 4.676 4.350 0.006 0.000 0.192 70 E C 0.557 177.199 176.600 0.070 0.000 0.973 70 E CA 0.244 56.674 56.400 0.051 0.000 0.851 70 E CB 0.082 29.816 29.700 0.057 0.000 0.804 70 E HN 0.554 nan 8.360 nan 0.000 0.477 71 L N 0.412 121.679 121.223 0.073 0.000 2.331 71 L HA 0.416 4.759 4.340 0.006 0.000 0.268 71 L C 0.373 177.291 176.870 0.080 0.000 1.015 71 L CA -0.735 54.175 54.840 0.118 0.000 0.807 71 L CB 1.674 43.815 42.059 0.136 0.000 1.293 71 L HN -0.095 nan 8.230 nan 0.000 0.451 72 S N -1.032 114.730 115.700 0.104 0.000 2.638 72 S HA 0.867 5.340 4.470 0.006 0.000 0.274 72 S C -0.132 174.498 174.600 0.050 0.000 1.157 72 S CA -0.235 57.997 58.200 0.054 0.000 0.826 72 S CB 1.406 64.627 63.200 0.036 0.000 1.139 72 S HN 1.308 nan 8.310 nan 0.000 0.474 73 G N 2.049 110.850 108.800 0.001 0.000 2.598 73 G HA2 -0.307 3.656 3.960 0.006 0.000 0.269 73 G HA3 -0.307 3.656 3.960 0.006 0.000 0.269 73 G C 0.441 175.284 174.900 -0.095 0.000 1.289 73 G CA 0.480 45.553 45.100 -0.046 0.000 0.926 73 G HN 0.841 nan 8.290 nan 0.000 0.567 74 N N -0.715 117.839 118.700 -0.243 0.000 2.149 74 N HA -0.111 4.632 4.740 0.006 0.000 0.188 74 N C 2.015 177.395 175.510 -0.217 0.000 1.019 74 N CA 1.993 54.755 53.050 -0.480 0.000 0.857 74 N CB -0.395 37.262 38.487 -1.383 0.000 0.997 74 N HN 0.505 nan 8.380 nan 0.000 0.426 75 F N 2.233 122.081 119.950 -0.170 0.000 2.095 75 F HA -0.170 4.360 4.527 0.006 0.000 0.298 75 F C 2.504 178.311 175.800 0.013 0.000 1.104 75 F CA 1.608 59.629 58.000 0.036 0.000 1.232 75 F CB -0.413 38.615 39.000 0.045 0.000 0.987 75 F HN 0.126 nan 8.300 nan 0.000 0.475 76 E N -0.222 119.955 120.200 -0.038 0.000 2.077 76 E HA -0.329 4.025 4.350 0.006 0.000 0.193 76 E C 2.313 178.830 176.600 -0.137 0.000 0.989 76 E CA 1.489 57.817 56.400 -0.121 0.000 0.800 76 E CB -0.473 29.215 29.700 -0.020 0.000 0.746 76 E HN 0.666 nan 8.360 nan 0.000 0.452 77 Q N 0.440 120.190 119.800 -0.084 0.000 2.084 77 Q HA -0.165 4.178 4.340 0.006 0.000 0.202 77 Q C 2.362 178.334 176.000 -0.046 0.000 0.978 77 Q CA 2.333 58.109 55.803 -0.044 0.000 0.844 77 Q CB -0.065 28.660 28.738 -0.023 0.000 0.898 77 Q HN 0.401 nan 8.270 nan 0.000 0.426 78 V N -1.406 118.474 119.914 -0.056 0.000 2.307 78 V HA -0.204 3.919 4.120 0.006 0.000 0.245 78 V C 2.241 178.224 176.094 -0.184 0.000 1.045 78 V CA 1.166 63.432 62.300 -0.056 0.000 1.024 78 V CB -0.777 31.073 31.823 0.045 0.000 0.651 78 V HN 0.279 nan 8.190 nan 0.000 0.449 79 I N 0.370 120.750 120.570 -0.318 0.000 2.179 79 I HA -0.185 3.989 4.170 0.006 0.000 0.242 79 I C 2.682 178.662 176.117 -0.229 0.000 1.088 79 I CA 1.835 62.933 61.300 -0.337 0.000 1.357 79 I CB -1.114 36.585 38.000 -0.502 0.000 1.051 79 I HN 0.328 nan 8.210 nan 0.000 0.409 80 L N 0.321 121.433 121.223 -0.185 0.000 2.083 80 L HA -0.130 4.214 4.340 0.006 0.000 0.209 80 L C 2.638 179.415 176.870 -0.154 0.000 1.083 80 L CA 1.396 56.158 54.840 -0.130 0.000 0.752 80 L CB -1.056 40.960 42.059 -0.072 0.000 0.899 80 L HN 0.293 nan 8.230 nan 0.000 0.433 81 G N -0.250 108.436 108.800 -0.190 0.000 2.418 81 G HA2 -0.258 3.705 3.960 0.006 0.000 0.217 81 G HA3 -0.258 3.705 3.960 0.006 0.000 0.217 81 G C 1.621 176.178 174.900 -0.572 0.000 1.158 81 G CA 0.565 45.400 45.100 -0.441 0.000 0.771 81 G HN 0.210 nan 8.290 nan 0.000 0.545 82 M N 0.028 119.417 119.600 -0.351 0.000 2.213 82 M HA 0.052 4.535 4.480 0.006 0.000 0.263 82 M C 2.316 178.482 176.300 -0.224 0.000 1.062 82 M CA 0.967 56.099 55.300 -0.280 0.000 1.105 82 M CB -0.153 32.324 32.600 -0.205 0.000 1.385 82 M HN 0.114 nan 8.290 nan 0.000 0.417 83 M N -0.671 118.812 119.600 -0.195 0.000 2.558 83 M HA 0.059 4.542 4.480 0.006 0.000 0.255 83 M C 0.433 176.663 176.300 -0.116 0.000 1.113 83 M CA 0.781 55.999 55.300 -0.137 0.000 1.097 83 M CB -0.989 31.538 32.600 -0.122 0.000 1.426 83 M HN 0.012 nan 8.290 nan 0.000 0.488 84 T N 2.754 117.217 114.554 -0.152 0.000 2.817 84 T HA 0.299 4.653 4.350 0.006 0.000 0.293 84 T C -2.325 172.341 174.700 -0.058 0.000 0.964 84 T CA -1.124 60.929 62.100 -0.079 0.000 1.085 84 T CB 0.989 69.844 68.868 -0.020 0.000 0.921 84 T HN 0.027 nan 8.240 nan 0.000 0.502 85 P HA 0.093 nan 4.420 nan 0.000 0.267 85 P C 1.079 178.411 177.300 0.054 0.000 1.200 85 P CA -0.037 63.069 63.100 0.010 0.000 0.772 85 P CB 0.284 31.994 31.700 0.018 0.000 0.855 86 T N 1.160 115.741 114.554 0.045 0.000 2.592 86 T HA -0.173 4.181 4.350 0.006 0.000 0.267 86 T C 1.684 176.456 174.700 0.121 0.000 1.060 86 T CA 1.856 64.007 62.100 0.084 0.000 1.167 86 T CB -0.767 68.131 68.868 0.049 0.000 0.863 86 T HN 0.136 nan 8.240 nan 0.000 0.431 87 V N 1.330 121.296 119.914 0.086 0.000 2.295 87 V HA -0.098 4.025 4.120 0.006 0.000 0.246 87 V C 2.420 178.577 176.094 0.105 0.000 1.049 87 V CA 1.415 63.767 62.300 0.085 0.000 1.024 87 V CB -0.784 31.075 31.823 0.060 0.000 0.648 87 V HN 0.300 nan 8.190 nan 0.000 0.447 88 L N -0.707 120.576 121.223 0.101 0.000 2.131 88 L HA -0.183 4.161 4.340 0.006 0.000 0.210 88 L C 2.273 179.247 176.870 0.172 0.000 1.092 88 L CA 1.966 56.871 54.840 0.107 0.000 0.759 88 L CB -0.936 41.167 42.059 0.073 0.000 0.903 88 L HN 0.447 nan 8.230 nan 0.000 0.435 89 Y N 0.477 120.802 120.300 0.042 0.000 2.181 89 Y HA -0.239 4.315 4.550 0.006 0.000 0.288 89 Y C 2.267 178.210 175.900 0.072 0.000 1.146 89 Y CA 1.939 60.066 58.100 0.046 0.000 1.164 89 Y CB -0.452 38.022 38.460 0.023 0.000 0.982 89 Y HN 0.314 nan 8.280 nan 0.000 0.515 90 D N -0.703 119.724 120.400 0.045 0.000 2.117 90 D HA -0.170 4.474 4.640 0.006 0.000 0.197 90 D C 2.475 178.795 176.300 0.032 0.000 0.987 90 D CA 1.579 55.563 54.000 -0.027 0.000 0.829 90 D CB -0.470 40.358 40.800 0.048 0.000 0.961 90 D HN 0.280 nan 8.370 nan 0.000 0.460 91 V N 0.992 120.980 119.914 0.123 0.000 2.295 91 V HA -0.258 3.865 4.120 0.006 0.000 0.246 91 V C 2.399 178.667 176.094 0.290 0.000 1.049 91 V CA 1.690 64.146 62.300 0.259 0.000 1.024 91 V CB -0.487 31.488 31.823 0.254 0.000 0.648 91 V HN 0.255 nan 8.190 nan 0.000 0.447 92 Q N -0.909 119.005 119.800 0.189 0.000 2.224 92 Q HA -0.164 4.180 4.340 0.006 0.000 0.203 92 Q C 2.231 178.262 176.000 0.052 0.000 0.970 92 Q CA 0.942 56.850 55.803 0.175 0.000 0.865 92 Q CB -0.101 28.732 28.738 0.158 0.000 0.922 92 Q HN 0.593 nan 8.270 nan 0.000 0.445 93 E N 0.730 120.889 120.200 -0.068 0.000 2.158 93 E HA -0.064 4.289 4.350 0.006 0.000 0.191 93 E C 2.034 178.617 176.600 -0.028 0.000 0.982 93 E CA 0.609 56.933 56.400 -0.127 0.000 0.823 93 E CB 0.074 29.585 29.700 -0.314 0.000 0.766 93 E HN 0.374 nan 8.360 nan 0.000 0.468 94 L N 0.336 121.575 121.223 0.028 0.000 2.109 94 L HA -0.118 4.226 4.340 0.006 0.000 0.207 94 L C 2.642 179.561 176.870 0.081 0.000 1.086 94 L CA 0.784 55.648 54.840 0.040 0.000 0.760 94 L CB -0.257 41.812 42.059 0.017 0.000 0.910 94 L HN 0.011 nan 8.230 nan 0.000 0.437 95 R N 1.021 121.611 120.500 0.151 0.000 2.073 95 R HA -0.194 4.149 4.340 0.006 0.000 0.234 95 R C 2.245 178.515 176.300 -0.051 0.000 1.134 95 R CA 1.725 57.824 56.100 -0.002 0.000 0.952 95 R CB -0.327 29.760 30.300 -0.354 0.000 0.850 95 R HN 0.158 nan 8.270 nan 0.000 0.433 96 K N -0.485 119.902 120.400 -0.022 0.000 2.097 96 K HA -0.087 4.236 4.320 0.006 0.000 0.206 96 K C 1.779 178.375 176.600 -0.007 0.000 1.049 96 K CA 1.445 57.721 56.287 -0.017 0.000 0.933 96 K CB -0.242 32.256 32.500 -0.003 0.000 0.717 96 K HN 0.257 nan 8.250 nan 0.000 0.442 97 A N 0.666 123.487 122.820 0.003 0.000 2.019 97 A HA -0.108 4.216 4.320 0.006 0.000 0.219 97 A C 1.865 179.459 177.584 0.017 0.000 1.164 97 A CA 1.490 53.536 52.037 0.015 0.000 0.644 97 A CB -0.275 18.739 19.000 0.022 0.000 0.805 97 A HN 0.389 nan 8.150 nan 0.000 0.449 98 M N -1.359 118.245 119.600 0.007 0.000 2.333 98 M HA 0.157 4.640 4.480 0.006 0.000 0.257 98 M C 0.401 176.697 176.300 -0.006 0.000 1.078 98 M CA 0.099 55.404 55.300 0.008 0.000 1.005 98 M CB 0.453 33.060 32.600 0.012 0.000 1.444 98 M HN -0.043 nan 8.290 nan 0.000 0.496 99 K N 1.542 121.929 120.400 -0.022 0.000 2.118 99 K HA 0.582 4.906 4.320 0.006 0.000 0.267 99 K C 0.342 176.936 176.600 -0.011 0.000 0.991 99 K CA 0.677 56.947 56.287 -0.029 0.000 0.916 99 K CB 1.091 33.561 32.500 -0.050 0.000 1.041 99 K HN 0.317 nan 8.250 nan 0.000 0.455 100 G N 1.218 110.013 108.800 -0.008 0.000 2.582 100 G HA2 -0.151 3.812 3.960 0.006 0.000 0.222 100 G HA3 -0.151 3.812 3.960 0.006 0.000 0.222 100 G C 0.392 175.294 174.900 0.003 0.000 1.311 100 G CA 0.065 45.164 45.100 -0.002 0.000 0.915 100 G HN 0.607 nan 8.290 nan 0.000 0.528 101 A N -0.521 122.302 122.820 0.005 0.000 1.903 101 A HA 0.612 4.935 4.320 0.006 0.000 0.213 101 A C 1.845 179.436 177.584 0.013 0.000 1.185 101 A CA 2.289 54.331 52.037 0.008 0.000 0.628 101 A CB -0.667 18.337 19.000 0.007 0.000 0.830 101 A HN 2.346 nan 8.150 nan 0.000 0.446 102 G N -1.143 107.665 108.800 0.013 0.000 2.476 102 G HA2 0.482 4.446 3.960 0.006 0.000 0.286 102 G HA3 0.482 4.446 3.960 0.006 0.000 0.286 102 G C -0.697 174.217 174.900 0.024 0.000 1.177 102 G CA -0.032 45.078 45.100 0.018 0.000 0.870 102 G HN 0.089 nan 8.290 nan 0.000 0.528 103 T N 0.868 115.443 114.554 0.035 0.000 2.809 103 T HA 0.217 4.570 4.350 0.006 0.000 0.284 103 T C -0.676 174.057 174.700 0.055 0.000 0.992 103 T CA -0.386 61.744 62.100 0.050 0.000 0.957 103 T CB 1.571 70.484 68.868 0.076 0.000 0.942 103 T HN 0.494 nan 8.240 nan 0.000 0.439 104 D N 2.950 123.380 120.400 0.051 0.000 2.508 104 D HA 0.072 4.715 4.640 0.006 0.000 0.224 104 D C 1.149 177.499 176.300 0.084 0.000 1.171 104 D CA -0.078 53.953 54.000 0.051 0.000 1.006 104 D CB 0.443 41.266 40.800 0.039 0.000 1.073 104 D HN 0.559 nan 8.370 nan 0.000 0.513 105 E N 1.189 121.450 120.200 0.101 0.000 2.153 105 E HA -0.127 4.227 4.350 0.006 0.000 0.194 105 E C 1.904 178.600 176.600 0.160 0.000 0.988 105 E CA 0.782 57.295 56.400 0.187 0.000 0.811 105 E CB 0.155 29.908 29.700 0.088 0.000 0.746 105 E HN 0.536 nan 8.360 nan 0.000 0.466 106 G N 1.130 109.975 108.800 0.075 0.000 2.418 106 G HA2 -0.325 3.638 3.960 0.006 0.000 0.217 106 G HA3 -0.325 3.638 3.960 0.006 0.000 0.217 106 G C 1.784 176.749 174.900 0.109 0.000 1.158 106 G CA 0.871 46.017 45.100 0.076 0.000 0.771 106 G HN 0.414 nan 8.290 nan 0.000 0.545 107 C N 0.389 119.745 119.300 0.093 0.000 2.429 107 C HA 0.112 4.576 4.460 0.006 0.000 0.277 107 C C 2.942 177.988 174.990 0.093 0.000 1.262 107 C CA 0.844 59.914 59.018 0.086 0.000 1.733 107 C CB -1.143 26.629 27.740 0.053 0.000 2.010 107 C HN 0.409 nan 8.230 nan 0.000 0.483 108 L N 0.477 121.762 121.223 0.103 0.000 2.042 108 L HA -0.145 4.199 4.340 0.006 0.000 0.210 108 L C 2.567 179.496 176.870 0.099 0.000 1.076 108 L CA 1.779 56.670 54.840 0.084 0.000 0.749 108 L CB -0.664 41.458 42.059 0.105 0.000 0.893 108 L HN 0.372 nan 8.230 nan 0.000 0.432 109 I N -0.273 120.399 120.570 0.170 0.000 2.163 109 I HA -0.295 3.879 4.170 0.006 0.000 0.240 109 I C 2.697 178.872 176.117 0.097 0.000 1.081 109 I CA 1.377 62.767 61.300 0.150 0.000 1.353 109 I CB -0.357 37.755 38.000 0.186 0.000 1.054 109 I HN 0.341 nan 8.210 nan 0.000 0.407 110 E N 1.556 121.853 120.200 0.161 0.000 2.065 110 E HA -0.269 4.085 4.350 0.006 0.000 0.201 110 E C 2.288 178.999 176.600 0.185 0.000 1.016 110 E CA 1.879 58.420 56.400 0.236 0.000 0.818 110 E CB -0.087 29.777 29.700 0.273 0.000 0.749 110 E HN 0.471 nan 8.360 nan 0.000 0.453 111 I N 0.534 121.189 120.570 0.142 0.000 2.233 111 I HA -0.249 3.924 4.170 0.006 0.000 0.243 111 I C 2.476 178.631 176.117 0.063 0.000 1.093 111 I CA 0.743 62.111 61.300 0.114 0.000 1.380 111 I CB -0.153 37.887 38.000 0.066 0.000 1.067 111 I HN 0.200 nan 8.210 nan 0.000 0.413 112 L N 0.417 121.655 121.223 0.026 0.000 2.201 112 L HA -0.115 4.228 4.340 0.006 0.000 0.212 112 L C 2.592 179.448 176.870 -0.023 0.000 1.105 112 L CA 0.935 55.770 54.840 -0.007 0.000 0.775 112 L CB -0.516 41.523 42.059 -0.033 0.000 0.913 112 L HN 0.233 nan 8.230 nan 0.000 0.440 113 A N -0.578 122.214 122.820 -0.047 0.000 2.030 113 A HA -0.069 4.255 4.320 0.006 0.000 0.215 113 A C 2.406 179.917 177.584 -0.121 0.000 1.164 113 A CA 1.119 53.089 52.037 -0.112 0.000 0.697 113 A CB -0.189 18.683 19.000 -0.213 0.000 0.827 113 A HN 0.434 nan 8.150 nan 0.000 0.457 114 S N -1.073 114.590 115.700 -0.062 0.000 2.486 114 S HA 0.218 4.692 4.470 0.006 0.000 0.220 114 S C 0.920 175.581 174.600 0.102 0.000 1.011 114 S CA -0.263 57.954 58.200 0.028 0.000 0.921 114 S CB -0.033 63.287 63.200 0.200 0.000 0.785 114 S HN 0.296 nan 8.310 nan 0.000 0.517 115 R N 3.187 123.737 120.500 0.084 0.000 2.531 115 R HA 0.449 4.792 4.340 0.006 0.000 0.273 115 R C 0.551 176.878 176.300 0.045 0.000 1.070 115 R CA 0.146 56.291 56.100 0.075 0.000 1.112 115 R CB 0.405 30.744 30.300 0.065 0.000 1.049 115 R HN 0.496 nan 8.270 nan 0.000 0.508 116 T N -0.620 113.960 114.554 0.044 0.000 2.868 116 T HA 0.191 4.544 4.350 0.006 0.000 0.292 116 T C -1.717 172.996 174.700 0.022 0.000 1.028 116 T CA -1.497 60.622 62.100 0.031 0.000 1.059 116 T CB 0.919 69.806 68.868 0.032 0.000 0.991 116 T HN 0.296 nan 8.240 nan 0.000 0.531 117 P HA -0.121 nan 4.420 nan 0.000 0.217 117 P C 1.462 178.769 177.300 0.011 0.000 1.148 117 P CA 1.183 64.288 63.100 0.008 0.000 0.828 117 P CB 0.081 31.784 31.700 0.005 0.000 0.783 118 E N 0.941 121.150 120.200 0.016 0.000 2.047 118 E HA -0.214 4.140 4.350 0.006 0.000 0.191 118 E C 1.780 178.393 176.600 0.021 0.000 0.987 118 E CA 1.657 58.068 56.400 0.017 0.000 0.799 118 E CB -1.000 28.711 29.700 0.018 0.000 0.752 118 E HN 0.246 nan 8.360 nan 0.000 0.449 119 E N 0.083 120.299 120.200 0.026 0.000 2.153 119 E HA -0.125 4.229 4.350 0.006 0.000 0.194 119 E C 2.264 178.883 176.600 0.031 0.000 0.988 119 E CA 1.243 57.662 56.400 0.033 0.000 0.811 119 E CB -0.197 29.527 29.700 0.041 0.000 0.746 119 E HN 0.399 nan 8.360 nan 0.000 0.466 120 I N 0.829 121.412 120.570 0.023 0.000 2.252 120 I HA -0.240 3.933 4.170 0.006 0.000 0.245 120 I C 2.482 178.607 176.117 0.013 0.000 1.102 120 I CA 0.958 62.266 61.300 0.013 0.000 1.385 120 I CB -0.190 37.810 38.000 0.001 0.000 1.064 120 I HN 0.028 nan 8.210 nan 0.000 0.414 121 R N 0.520 121.029 120.500 0.014 0.000 2.081 121 R HA -0.127 4.216 4.340 0.006 0.000 0.235 121 R C 2.445 178.761 176.300 0.026 0.000 1.131 121 R CA 1.222 57.331 56.100 0.016 0.000 0.960 121 R CB -0.291 30.017 30.300 0.013 0.000 0.856 121 R HN 0.384 nan 8.270 nan 0.000 0.436 122 R N 0.401 120.919 120.500 0.029 0.000 2.075 122 R HA -0.046 4.297 4.340 0.006 0.000 0.232 122 R C 2.350 178.680 176.300 0.051 0.000 1.126 122 R CA 1.214 57.335 56.100 0.036 0.000 0.963 122 R CB -0.345 29.975 30.300 0.034 0.000 0.858 122 R HN 0.210 nan 8.270 nan 0.000 0.435 123 I N 1.365 121.967 120.570 0.054 0.000 2.264 123 I HA -0.317 3.856 4.170 0.006 0.000 0.248 123 I C 1.948 178.128 176.117 0.104 0.000 1.111 123 I CA 1.059 62.406 61.300 0.078 0.000 1.382 123 I CB -0.399 37.636 38.000 0.058 0.000 1.060 123 I HN 0.218 nan 8.210 nan 0.000 0.418 124 N N 1.097 119.836 118.700 0.064 0.000 2.013 124 N HA -0.268 4.475 4.740 0.006 0.000 0.195 124 N C 1.879 177.460 175.510 0.118 0.000 1.051 124 N CA 2.075 55.168 53.050 0.072 0.000 0.851 124 N CB -0.623 37.884 38.487 0.033 0.000 1.044 124 N HN 0.573 nan 8.380 nan 0.000 0.422 125 Q N 0.171 120.017 119.800 0.078 0.000 2.112 125 Q HA -0.110 4.233 4.340 0.006 0.000 0.206 125 Q C 1.620 177.662 176.000 0.070 0.000 0.987 125 Q CA 2.005 57.847 55.803 0.065 0.000 0.858 125 Q CB -0.770 27.992 28.738 0.040 0.000 0.905 125 Q HN 0.159 nan 8.270 nan 0.000 0.420 126 T N 0.139 114.738 114.554 0.075 0.000 2.821 126 T HA -0.166 4.187 4.350 0.006 0.000 0.267 126 T C 1.307 176.042 174.700 0.058 0.000 1.046 126 T CA 1.293 63.422 62.100 0.049 0.000 1.139 126 T CB -0.454 68.446 68.868 0.054 0.000 0.871 126 T HN 0.409 nan 8.240 nan 0.000 0.454 127 Y N 1.901 122.220 120.300 0.032 0.000 2.145 127 Y HA -0.211 4.343 4.550 0.006 0.000 0.286 127 Y C 2.762 178.714 175.900 0.088 0.000 1.145 127 Y CA 1.815 59.983 58.100 0.113 0.000 1.148 127 Y CB -0.375 38.175 38.460 0.150 0.000 0.981 127 Y HN 0.083 nan 8.280 nan 0.000 0.507 128 Q N 0.035 119.958 119.800 0.204 0.000 2.061 128 Q HA -0.173 4.171 4.340 0.006 0.000 0.204 128 Q C 1.996 177.990 176.000 -0.010 0.000 0.984 128 Q CA 2.026 57.895 55.803 0.109 0.000 0.846 128 Q CB -0.575 28.226 28.738 0.104 0.000 0.902 128 Q HN 0.468 nan 8.270 nan 0.000 0.421 129 L N 0.187 121.385 121.223 -0.043 0.000 2.093 129 L HA -0.123 4.221 4.340 0.006 0.000 0.208 129 L C 2.303 179.060 176.870 -0.187 0.000 1.085 129 L CA 1.616 56.404 54.840 -0.085 0.000 0.755 129 L CB -1.286 40.735 42.059 -0.063 0.000 0.904 129 L HN 0.407 nan 8.230 nan 0.000 0.435 130 Q N -1.197 118.396 119.800 -0.345 0.000 2.172 130 Q HA -0.140 4.204 4.340 0.006 0.000 0.200 130 Q C 1.733 177.243 176.000 -0.817 0.000 0.964 130 Q CA 1.407 56.816 55.803 -0.657 0.000 0.855 130 Q CB 0.029 28.165 28.738 -1.003 0.000 0.918 130 Q HN 0.548 nan 8.270 nan 0.000 0.444 131 Y N -2.047 118.122 120.300 -0.219 0.000 2.430 131 Y HA 0.343 4.897 4.550 0.006 0.000 0.254 131 Y C 1.583 177.409 175.900 -0.122 0.000 1.088 131 Y CA 0.299 58.269 58.100 -0.216 0.000 1.267 131 Y CB 0.680 38.899 38.460 -0.403 0.000 1.204 131 Y HN 0.164 nan 8.280 nan 0.000 0.515 132 G N 0.638 109.449 108.800 0.019 0.000 2.195 132 G HA2 -0.234 3.730 3.960 0.006 0.000 0.246 132 G HA3 -0.234 3.730 3.960 0.006 0.000 0.246 132 G C 0.357 175.295 174.900 0.063 0.000 0.984 132 G CA -0.088 45.032 45.100 0.033 0.000 0.633 132 G HN 0.291 nan 8.290 nan 0.000 0.525 133 R N 0.257 120.818 120.500 0.102 0.000 2.892 133 R HA 0.669 5.012 4.340 0.006 0.000 0.265 133 R C 0.374 176.814 176.300 0.234 0.000 1.025 133 R CA -0.053 56.129 56.100 0.137 0.000 0.982 133 R CB 1.557 31.939 30.300 0.137 0.000 1.185 133 R HN 0.428 nan 8.270 nan 0.000 0.484 134 S N 0.696 116.515 115.700 0.198 0.000 2.601 134 S HA 0.074 4.547 4.470 0.006 0.000 0.271 134 S C 0.987 175.719 174.600 0.221 0.000 1.305 134 S CA -0.718 57.606 58.200 0.207 0.000 1.022 134 S CB 1.055 64.313 63.200 0.096 0.000 0.940 134 S HN 0.618 nan 8.310 nan 0.000 0.525 135 L N 1.248 122.507 121.223 0.060 0.000 2.083 135 L HA -0.008 4.335 4.340 0.006 0.000 0.209 135 L C 2.447 179.193 176.870 -0.208 0.000 1.083 135 L CA 2.115 56.694 54.840 -0.434 0.000 0.752 135 L CB -1.094 40.633 42.059 -0.554 0.000 0.899 135 L HN 1.026 nan 8.230 nan 0.000 0.433 136 E N -0.741 119.403 120.200 -0.093 0.000 2.051 136 E HA -0.258 4.095 4.350 0.006 0.000 0.192 136 E C 1.723 178.301 176.600 -0.036 0.000 0.991 136 E CA 1.501 57.860 56.400 -0.067 0.000 0.799 136 E CB -0.037 29.641 29.700 -0.037 0.000 0.748 136 E HN 0.535 nan 8.360 nan 0.000 0.449 137 D N 0.683 121.086 120.400 0.005 0.000 2.104 137 D HA -0.169 4.474 4.640 0.006 0.000 0.194 137 D C 1.581 177.893 176.300 0.020 0.000 0.994 137 D CA 1.329 55.342 54.000 0.023 0.000 0.830 137 D CB -0.401 40.430 40.800 0.051 0.000 0.959 137 D HN 0.213 nan 8.370 nan 0.000 0.452 138 D N -0.129 120.292 120.400 0.035 0.000 2.117 138 D HA -0.066 4.577 4.640 0.006 0.000 0.197 138 D C 2.242 178.533 176.300 -0.015 0.000 0.987 138 D CA 0.339 54.358 54.000 0.032 0.000 0.829 138 D CB -0.228 40.626 40.800 0.090 0.000 0.961 138 D HN 0.251 nan 8.370 nan 0.000 0.460 139 I N 0.501 121.035 120.570 -0.061 0.000 2.179 139 I HA -0.259 3.914 4.170 0.006 0.000 0.242 139 I C 2.362 178.447 176.117 -0.054 0.000 1.088 139 I CA 1.081 62.331 61.300 -0.083 0.000 1.357 139 I CB -0.123 37.797 38.000 -0.133 0.000 1.051 139 I HN -0.054 nan 8.210 nan 0.000 0.409 140 R N 0.145 120.622 120.500 -0.038 0.000 2.120 140 R HA -0.114 4.230 4.340 0.006 0.000 0.234 140 R C 2.369 178.670 176.300 0.003 0.000 1.123 140 R CA 1.631 57.720 56.100 -0.017 0.000 0.975 140 R CB -0.309 29.985 30.300 -0.009 0.000 0.866 140 R HN 0.286 nan 8.270 nan 0.000 0.446 141 S N 0.472 116.176 115.700 0.007 0.000 2.436 141 S HA -0.040 4.434 4.470 0.006 0.000 0.228 141 S C 0.677 175.290 174.600 0.023 0.000 1.014 141 S CA 0.928 59.138 58.200 0.016 0.000 0.950 141 S CB 0.164 63.375 63.200 0.018 0.000 0.784 141 S HN 0.271 nan 8.310 nan 0.000 0.504 142 D N 1.081 121.494 120.400 0.022 0.000 2.369 142 D HA 0.139 4.783 4.640 0.006 0.000 0.211 142 D C 0.740 177.081 176.300 0.069 0.000 1.077 142 D CA 0.385 54.408 54.000 0.038 0.000 0.842 142 D CB 0.568 41.388 40.800 0.033 0.000 0.947 142 D HN 0.490 nan 8.370 nan 0.000 0.509 143 T N -2.260 112.331 114.554 0.062 0.000 2.883 143 T HA 0.720 5.074 4.350 0.006 0.000 0.296 143 T C -0.299 174.465 174.700 0.107 0.000 1.117 143 T CA -0.754 61.418 62.100 0.120 0.000 1.006 143 T CB 2.419 71.323 68.868 0.062 0.000 1.191 143 T HN -0.057 nan 8.240 nan 0.000 0.508 144 S N 0.546 116.353 115.700 0.178 0.000 2.651 144 S HA 0.833 5.306 4.470 0.006 0.000 0.279 144 S C -0.376 174.390 174.600 0.277 0.000 1.148 144 S CA -0.675 57.630 58.200 0.174 0.000 0.837 144 S CB 1.281 64.564 63.200 0.138 0.000 1.138 144 S HN 1.441 nan 8.310 nan 0.000 0.478 145 F N 0.486 120.452 119.950 0.026 0.000 2.169 145 F HA -0.297 4.233 4.527 0.005 0.000 0.314 145 F C 1.489 177.277 175.800 -0.020 0.000 0.318 145 F CA 1.444 59.442 58.000 -0.002 0.000 0.904 145 F CB -1.116 37.880 39.000 -0.007 0.000 4.078 145 F HN 0.648 nan 8.300 nan 0.000 0.173 146 M N -0.109 119.162 119.600 -0.548 0.000 2.159 146 M HA -0.157 4.327 4.480 0.006 0.000 0.263 146 M C 1.961 178.222 176.300 -0.065 0.000 1.063 146 M CA 1.961 56.896 55.300 -0.608 0.000 1.110 146 M CB -1.697 30.100 32.600 -1.338 0.000 1.374 146 M HN 0.552 nan 8.290 nan 0.000 0.411 147 F N 1.545 121.496 119.950 0.001 0.000 2.134 147 F HA -0.223 4.307 4.527 0.005 0.000 0.299 147 F C 2.560 178.418 175.800 0.096 0.000 1.097 147 F CA 1.870 59.969 58.000 0.166 0.000 1.264 147 F CB -0.723 38.368 39.000 0.152 0.000 1.001 147 F HN 0.290 nan 8.300 nan 0.000 0.479 148 Q N 0.368 120.130 119.800 -0.063 0.000 2.061 148 Q HA -0.231 4.113 4.340 0.006 0.000 0.204 148 Q C 2.454 178.362 176.000 -0.154 0.000 0.984 148 Q CA 1.801 57.498 55.803 -0.176 0.000 0.846 148 Q CB -0.229 28.494 28.738 -0.026 0.000 0.902 148 Q HN 0.406 nan 8.270 nan 0.000 0.421 149 R N -0.380 120.075 120.500 -0.075 0.000 2.091 149 R HA -0.135 4.209 4.340 0.006 0.000 0.238 149 R C 2.357 178.635 176.300 -0.036 0.000 1.136 149 R CA 1.532 57.601 56.100 -0.051 0.000 0.959 149 R CB -0.416 29.855 30.300 -0.048 0.000 0.856 149 R HN 0.209 nan 8.270 nan 0.000 0.437 150 V N 1.672 121.586 119.914 0.000 0.000 2.295 150 V HA -0.227 3.896 4.120 0.006 0.000 0.246 150 V C 2.412 178.455 176.094 -0.084 0.000 1.049 150 V CA 1.607 63.920 62.300 0.022 0.000 1.024 150 V CB -0.420 31.479 31.823 0.127 0.000 0.648 150 V HN 0.287 nan 8.190 nan 0.000 0.447 151 L N -0.553 120.537 121.223 -0.221 0.000 2.083 151 L HA -0.139 4.204 4.340 0.006 0.000 0.209 151 L C 2.491 179.268 176.870 -0.156 0.000 1.083 151 L CA 1.061 55.754 54.840 -0.245 0.000 0.752 151 L CB -0.681 41.121 42.059 -0.429 0.000 0.899 151 L HN 0.212 nan 8.230 nan 0.000 0.433 152 V N -0.785 119.049 119.914 -0.133 0.000 2.295 152 V HA -0.310 3.813 4.120 0.006 0.000 0.246 152 V C 2.736 178.793 176.094 -0.062 0.000 1.049 152 V CA 2.071 64.318 62.300 -0.089 0.000 1.024 152 V CB -0.377 31.406 31.823 -0.067 0.000 0.648 152 V HN 0.476 nan 8.190 nan 0.000 0.447 153 S N -0.389 115.282 115.700 -0.049 0.000 2.348 153 S HA -0.168 4.306 4.470 0.006 0.000 0.221 153 S C 1.976 176.556 174.600 -0.033 0.000 1.033 153 S CA 1.843 60.026 58.200 -0.029 0.000 1.010 153 S CB -0.353 62.841 63.200 -0.011 0.000 0.891 153 S HN 0.483 nan 8.310 nan 0.000 0.442 154 L N 1.693 122.890 121.223 -0.042 0.000 2.012 154 L HA -0.101 4.242 4.340 0.006 0.000 0.210 154 L C 2.911 179.754 176.870 -0.045 0.000 1.073 154 L CA 1.655 56.470 54.840 -0.041 0.000 0.748 154 L CB -0.892 41.138 42.059 -0.048 0.000 0.891 154 L HN 0.540 nan 8.230 nan 0.000 0.431 155 S N 0.002 115.663 115.700 -0.065 0.000 2.442 155 S HA -0.128 4.346 4.470 0.006 0.000 0.236 155 S C 1.920 176.490 174.600 -0.050 0.000 1.007 155 S CA 0.838 58.995 58.200 -0.071 0.000 0.965 155 S CB -0.326 62.811 63.200 -0.105 0.000 0.773 155 S HN 0.366 nan 8.310 nan 0.000 0.504 156 A N 0.990 123.787 122.820 -0.038 0.000 2.169 156 A HA 0.533 4.857 4.320 0.006 0.000 0.212 156 A C 1.814 179.388 177.584 -0.016 0.000 1.153 156 A CA 0.543 52.565 52.037 -0.024 0.000 0.756 156 A CB -1.282 17.706 19.000 -0.022 0.000 0.813 156 A HN 1.528 nan 8.150 nan 0.000 0.471 157 G N -1.230 107.560 108.800 -0.017 0.000 2.305 157 G HA2 -0.152 3.812 3.960 0.006 0.000 0.287 157 G HA3 -0.152 3.812 3.960 0.006 0.000 0.287 157 G C 0.868 175.764 174.900 -0.007 0.000 1.036 157 G CA 0.576 45.671 45.100 -0.009 0.000 0.887 157 G HN 1.296 nan 8.290 nan 0.000 0.505 158 G N -0.920 107.874 108.800 -0.010 0.000 3.189 158 G HA2 0.291 4.255 3.960 0.006 0.000 0.225 158 G HA3 0.291 4.255 3.960 0.006 0.000 0.225 158 G C 0.777 175.670 174.900 -0.012 0.000 1.159 158 G CA 0.346 45.440 45.100 -0.010 0.000 0.763 158 G HN 0.706 nan 8.290 nan 0.000 0.549 159 R N 1.286 121.780 120.500 -0.011 0.000 2.585 159 R HA -0.005 4.338 4.340 0.006 0.000 0.275 159 R C -0.511 175.782 176.300 -0.012 0.000 1.018 159 R CA -0.402 55.690 56.100 -0.012 0.000 1.072 159 R CB 0.266 30.561 30.300 -0.008 0.000 0.953 159 R HN 0.088 nan 8.270 nan 0.000 0.419 160 D N 3.190 123.578 120.400 -0.020 0.000 2.531 160 D HA -0.100 4.544 4.640 0.006 0.000 0.239 160 D C 0.067 176.367 176.300 -0.001 0.000 1.144 160 D CA 0.803 54.794 54.000 -0.015 0.000 0.869 160 D CB 0.755 41.538 40.800 -0.029 0.000 1.160 160 D HN 0.586 nan 8.370 nan 0.000 0.484 161 E N 1.212 121.415 120.200 0.005 0.000 2.476 161 E HA 0.040 4.394 4.350 0.006 0.000 0.199 161 E C 0.790 177.404 176.600 0.023 0.000 1.021 161 E CA -0.224 56.184 56.400 0.013 0.000 0.907 161 E CB 0.261 29.966 29.700 0.010 0.000 0.974 161 E HN 0.532 nan 8.360 nan 0.000 0.489 162 S N 0.758 116.476 115.700 0.030 0.000 2.633 162 S HA 0.160 4.634 4.470 0.006 0.000 0.257 162 S C 0.770 175.411 174.600 0.069 0.000 1.265 162 S CA -0.545 57.685 58.200 0.049 0.000 0.980 162 S CB 0.565 63.801 63.200 0.061 0.000 1.017 162 S HN 0.025 nan 8.310 nan 0.000 0.577 163 N N -0.670 118.084 118.700 0.090 0.000 2.235 163 N HA 0.120 4.864 4.740 0.006 0.000 0.231 163 N C -1.047 174.530 175.510 0.111 0.000 1.177 163 N CA -0.114 52.987 53.050 0.085 0.000 0.874 163 N CB 0.007 38.533 38.487 0.066 0.000 1.097 163 N HN 0.671 nan 8.380 nan 0.000 0.518 164 Y N 1.914 122.215 120.300 0.002 0.000 2.610 164 Y HA 0.135 4.688 4.550 0.006 0.000 0.332 164 Y C 0.027 175.936 175.900 0.015 0.000 1.201 164 Y CA 0.048 58.146 58.100 -0.004 0.000 1.465 164 Y CB 0.494 38.946 38.460 -0.013 0.000 1.283 164 Y HN 0.021 nan 8.280 nan 0.000 0.563 165 L N 7.522 128.337 121.223 -0.679 0.000 2.295 165 L HA 0.289 4.632 4.340 0.006 0.000 0.281 165 L C -0.873 175.500 176.870 -0.828 0.000 1.018 165 L CA -0.500 53.995 54.840 -0.577 0.000 0.841 165 L CB 0.526 42.282 42.059 -0.505 0.000 1.218 165 L HN 0.656 nan 8.230 nan 0.000 0.424 166 D N 4.315 124.434 120.400 -0.468 0.000 2.441 166 D HA -0.025 4.618 4.640 0.006 0.000 0.221 166 D C 0.762 176.984 176.300 -0.131 0.000 1.156 166 D CA -0.001 53.831 54.000 -0.279 0.000 0.896 166 D CB 1.032 41.831 40.800 -0.002 0.000 1.028 166 D HN 0.655 nan 8.370 nan 0.000 0.509 167 D N 3.569 123.865 120.400 -0.174 0.000 2.127 167 D HA -0.267 4.376 4.640 0.006 0.000 0.190 167 D C 1.527 177.786 176.300 -0.067 0.000 1.000 167 D CA 1.603 55.524 54.000 -0.132 0.000 0.839 167 D CB 0.312 41.049 40.800 -0.106 0.000 0.955 167 D HN 0.505 nan 8.370 nan 0.000 0.446 168 A N 0.732 123.535 122.820 -0.028 0.000 1.865 168 A HA -0.185 4.139 4.320 0.006 0.000 0.217 168 A C 2.345 179.941 177.584 0.020 0.000 1.191 168 A CA 1.750 53.786 52.037 -0.002 0.000 0.623 168 A CB -0.988 18.019 19.000 0.012 0.000 0.826 168 A HN 0.398 nan 8.150 nan 0.000 0.444 169 L N -0.935 120.320 121.223 0.053 0.000 2.083 169 L HA -0.136 4.208 4.340 0.006 0.000 0.209 169 L C 2.378 179.330 176.870 0.137 0.000 1.083 169 L CA 2.282 57.184 54.840 0.102 0.000 0.752 169 L CB -0.479 41.656 42.059 0.127 0.000 0.899 169 L HN 0.492 nan 8.230 nan 0.000 0.433 170 M N -0.627 119.019 119.600 0.076 0.000 2.117 170 M HA -0.225 4.258 4.480 0.006 0.000 0.262 170 M C 2.393 178.648 176.300 -0.076 0.000 1.065 170 M CA 1.767 56.961 55.300 -0.177 0.000 1.114 170 M CB -0.530 31.823 32.600 -0.412 0.000 1.361 170 M HN 0.311 nan 8.290 nan 0.000 0.408 171 R N -0.589 119.886 120.500 -0.042 0.000 2.092 171 R HA -0.171 4.173 4.340 0.006 0.000 0.231 171 R C 2.217 178.525 176.300 0.013 0.000 1.119 171 R CA 1.516 57.605 56.100 -0.018 0.000 0.970 171 R CB -0.339 29.948 30.300 -0.020 0.000 0.864 171 R HN 0.395 nan 8.270 nan 0.000 0.440 172 Q N 1.004 120.820 119.800 0.026 0.000 2.119 172 Q HA -0.140 4.204 4.340 0.006 0.000 0.201 172 Q C 1.246 177.276 176.000 0.051 0.000 0.972 172 Q CA 1.656 57.482 55.803 0.039 0.000 0.847 172 Q CB -0.086 28.675 28.738 0.038 0.000 0.903 172 Q HN 0.184 nan 8.270 nan 0.000 0.433 173 D N -0.196 120.241 120.400 0.062 0.000 2.104 173 D HA -0.161 4.483 4.640 0.006 0.000 0.194 173 D C 1.636 177.979 176.300 0.071 0.000 0.994 173 D CA 1.633 55.672 54.000 0.065 0.000 0.830 173 D CB -0.437 40.427 40.800 0.107 0.000 0.959 173 D HN 0.380 nan 8.370 nan 0.000 0.452 174 A N 1.005 123.879 122.820 0.089 0.000 1.883 174 A HA -0.238 4.085 4.320 0.006 0.000 0.217 174 A C 2.150 179.854 177.584 0.200 0.000 1.186 174 A CA 1.495 53.638 52.037 0.178 0.000 0.624 174 A CB -0.514 18.562 19.000 0.126 0.000 0.822 174 A HN 0.110 nan 8.150 nan 0.000 0.444 175 Q N -0.018 119.854 119.800 0.120 0.000 2.050 175 Q HA -0.179 4.164 4.340 0.006 0.000 0.202 175 Q C 1.717 177.803 176.000 0.144 0.000 0.980 175 Q CA 1.779 57.666 55.803 0.139 0.000 0.840 175 Q CB -0.545 28.245 28.738 0.087 0.000 0.898 175 Q HN 0.660 nan 8.270 nan 0.000 0.424 176 D N 0.184 120.629 120.400 0.076 0.000 2.123 176 D HA -0.158 4.485 4.640 0.006 0.000 0.196 176 D C 2.063 178.341 176.300 -0.037 0.000 0.992 176 D CA 0.791 54.804 54.000 0.021 0.000 0.833 176 D CB -0.013 40.785 40.800 -0.002 0.000 0.954 176 D HN 0.124 nan 8.370 nan 0.000 0.455 177 L N 0.134 121.331 121.223 -0.044 0.000 2.046 177 L HA -0.180 4.163 4.340 0.006 0.000 0.208 177 L C 2.325 179.255 176.870 0.100 0.000 1.077 177 L CA 1.245 55.956 54.840 -0.215 0.000 0.747 177 L CB -1.112 40.839 42.059 -0.181 0.000 0.896 177 L HN 0.101 nan 8.230 nan 0.000 0.432 178 Y N 0.900 121.336 120.300 0.226 0.000 2.089 178 Y HA -0.245 4.308 4.550 0.005 0.000 0.282 178 Y C 2.483 178.429 175.900 0.077 0.000 1.139 178 Y CA 1.874 60.088 58.100 0.190 0.000 1.123 178 Y CB -0.376 38.080 38.460 -0.008 0.000 0.980 178 Y HN 0.287 nan 8.280 nan 0.000 0.493 179 E N -0.035 120.105 120.200 -0.100 0.000 2.209 179 E HA -0.208 4.146 4.350 0.006 0.000 0.196 179 E C 2.237 178.745 176.600 -0.153 0.000 0.993 179 E CA 0.806 57.090 56.400 -0.193 0.000 0.819 179 E CB -0.313 29.367 29.700 -0.032 0.000 0.745 179 E HN 0.590 nan 8.360 nan 0.000 0.477 180 A N 0.844 123.603 122.820 -0.102 0.000 2.019 180 A HA -0.070 4.253 4.320 0.006 0.000 0.219 180 A C 2.186 179.732 177.584 -0.064 0.000 1.164 180 A CA 1.453 53.445 52.037 -0.076 0.000 0.644 180 A CB -0.399 18.523 19.000 -0.130 0.000 0.805 180 A HN 0.314 nan 8.150 nan 0.000 0.449 181 G N -1.531 107.235 108.800 -0.058 0.000 3.284 181 G HA2 0.294 4.258 3.960 0.006 0.000 0.236 181 G HA3 0.294 4.258 3.960 0.006 0.000 0.236 181 G C 0.692 175.491 174.900 -0.169 0.000 1.158 181 G CA 0.092 45.164 45.100 -0.047 0.000 0.774 181 G HN 0.375 nan 8.290 nan 0.000 0.545 182 E N 0.239 120.293 120.200 -0.243 0.000 2.562 182 E HA 0.087 4.440 4.350 0.006 0.000 0.214 182 E C 0.255 176.745 176.600 -0.183 0.000 0.979 182 E CA 0.004 56.260 56.400 -0.240 0.000 1.002 182 E CB 0.654 30.152 29.700 -0.338 0.000 1.048 182 E HN 0.111 nan 8.360 nan 0.000 0.488 183 K N 1.657 121.916 120.400 -0.235 0.000 2.350 183 K HA 0.128 4.451 4.320 0.006 0.000 0.279 183 K C 1.140 177.551 176.600 -0.316 0.000 1.027 183 K CA 0.038 56.160 56.287 -0.276 0.000 0.969 183 K CB 1.157 33.339 32.500 -0.530 0.000 0.954 183 K HN -0.033 nan 8.250 nan 0.000 0.474 184 K N 2.006 122.339 120.400 -0.112 0.000 1.985 184 K HA -0.140 4.184 4.320 0.006 0.000 0.210 184 K C 2.057 178.641 176.600 -0.028 0.000 1.047 184 K CA 1.842 58.113 56.287 -0.025 0.000 0.932 184 K CB -0.173 32.382 32.500 0.092 0.000 0.716 184 K HN 0.733 nan 8.250 nan 0.000 0.439 185 W N 0.887 122.196 121.300 0.014 0.000 2.342 185 W HA -0.027 4.635 4.660 0.002 0.000 0.297 185 W C 0.566 177.102 176.519 0.027 0.000 1.213 185 W CA 1.171 58.528 57.345 0.020 0.000 1.251 185 W CB -0.969 28.503 29.460 0.021 0.000 1.136 185 W HN 0.173 nan 8.180 nan 0.000 0.526 186 G N -0.930 107.422 108.800 -0.748 0.000 2.341 186 G HA2 0.149 4.112 3.960 0.006 0.000 0.293 186 G HA3 0.149 4.112 3.960 0.006 0.000 0.293 186 G C -1.167 173.160 174.900 -0.955 0.000 1.298 186 G CA -0.615 44.127 45.100 -0.598 0.000 0.868 186 G HN -0.062 nan 8.290 nan 0.000 0.540 187 T N 1.201 115.479 114.554 -0.460 0.000 2.867 187 T HA 0.283 4.637 4.350 0.006 0.000 0.297 187 T C 0.131 174.658 174.700 -0.288 0.000 0.989 187 T CA 0.521 62.454 62.100 -0.278 0.000 1.159 187 T CB 0.997 69.852 68.868 -0.022 0.000 0.928 187 T HN 0.500 nan 8.240 nan 0.000 0.538 188 D N 3.062 123.360 120.400 -0.171 0.000 2.608 188 D HA 0.045 4.688 4.640 0.006 0.000 0.224 188 D C 1.290 177.728 176.300 0.229 0.000 1.123 188 D CA -0.205 53.868 54.000 0.122 0.000 1.030 188 D CB 0.040 40.951 40.800 0.185 0.000 1.093 188 D HN 0.562 nan 8.370 nan 0.000 0.497 189 E N 0.511 120.854 120.200 0.239 0.000 2.187 189 E HA -0.200 4.154 4.350 0.006 0.000 0.199 189 E C 1.892 178.688 176.600 0.327 0.000 1.004 189 E CA 0.710 57.313 56.400 0.337 0.000 0.813 189 E CB 0.183 29.884 29.700 0.002 0.000 0.736 189 E HN 0.307 nan 8.360 nan 0.000 0.468 190 V N 1.484 121.498 119.914 0.167 0.000 2.469 190 V HA -0.251 3.873 4.120 0.006 0.000 0.251 190 V C 1.943 178.124 176.094 0.145 0.000 1.064 190 V CA 1.689 64.064 62.300 0.125 0.000 1.066 190 V CB -0.199 31.666 31.823 0.070 0.000 0.667 190 V HN 0.154 nan 8.190 nan 0.000 0.461 191 K N -0.303 120.169 120.400 0.120 0.000 2.057 191 K HA -0.155 4.169 4.320 0.006 0.000 0.207 191 K C 1.939 178.534 176.600 -0.007 0.000 1.049 191 K CA 1.891 58.184 56.287 0.009 0.000 0.931 191 K CB -0.844 31.597 32.500 -0.099 0.000 0.714 191 K HN 0.549 nan 8.250 nan 0.000 0.440 192 F N 1.161 121.176 119.950 0.109 0.000 2.102 192 F HA -0.196 4.335 4.527 0.006 0.000 0.298 192 F C 2.335 178.185 175.800 0.083 0.000 1.105 192 F CA 0.820 58.868 58.000 0.080 0.000 1.239 192 F CB -0.718 38.324 39.000 0.071 0.000 0.991 192 F HN -0.051 nan 8.300 nan 0.000 0.474 193 L N -0.029 121.401 121.223 0.346 0.000 1.989 193 L HA -0.216 4.127 4.340 0.006 0.000 0.211 193 L C 2.306 179.254 176.870 0.130 0.000 1.071 193 L CA 2.299 57.282 54.840 0.237 0.000 0.749 193 L CB -1.473 40.733 42.059 0.244 0.000 0.890 193 L HN 0.140 nan 8.230 nan 0.000 0.431 194 T N -0.805 113.809 114.554 0.100 0.000 2.635 194 T HA -0.205 4.149 4.350 0.006 0.000 0.267 194 T C 1.946 176.670 174.700 0.040 0.000 1.040 194 T CA 2.062 64.193 62.100 0.053 0.000 1.156 194 T CB -0.592 68.297 68.868 0.036 0.000 0.863 194 T HN 0.234 nan 8.240 nan 0.000 0.430 195 V N 1.050 120.990 119.914 0.042 0.000 2.307 195 V HA -0.079 4.045 4.120 0.006 0.000 0.245 195 V C 2.397 178.524 176.094 0.055 0.000 1.045 195 V CA 1.339 63.661 62.300 0.038 0.000 1.024 195 V CB -0.629 31.211 31.823 0.029 0.000 0.651 195 V HN 0.303 nan 8.190 nan 0.000 0.449 196 L N -0.845 120.435 121.223 0.095 0.000 2.291 196 L HA -0.078 4.265 4.340 0.006 0.000 0.214 196 L C 2.148 179.053 176.870 0.058 0.000 1.120 196 L CA 1.513 56.416 54.840 0.106 0.000 0.799 196 L CB -0.915 41.228 42.059 0.140 0.000 0.925 196 L HN 0.372 nan 8.230 nan 0.000 0.446 197 C N -2.512 116.815 119.300 0.045 0.000 2.674 197 C HA 0.134 4.597 4.460 0.006 0.000 0.276 197 C C 2.545 177.538 174.990 0.005 0.000 1.300 197 C CA 0.349 59.380 59.018 0.022 0.000 1.732 197 C CB -0.338 27.417 27.740 0.026 0.000 2.076 197 C HN 0.469 nan 8.230 nan 0.000 0.548 198 S N 0.023 115.722 115.700 -0.001 0.000 2.468 198 S HA 0.113 4.587 4.470 0.006 0.000 0.226 198 S C 0.733 175.303 174.600 -0.050 0.000 1.051 198 S CA 0.158 58.344 58.200 -0.023 0.000 0.943 198 S CB 0.044 63.228 63.200 -0.028 0.000 0.810 198 S HN 0.488 nan 8.310 nan 0.000 0.509 199 R N 3.661 124.123 120.500 -0.062 0.000 2.641 199 R HA 0.246 4.590 4.340 0.006 0.000 0.269 199 R C -0.017 176.255 176.300 -0.046 0.000 1.074 199 R CA -0.243 55.789 56.100 -0.112 0.000 1.133 199 R CB -0.285 29.962 30.300 -0.088 0.000 1.029 199 R HN 0.502 nan 8.270 nan 0.000 0.488 200 N N -0.025 118.652 118.700 -0.037 0.000 2.399 200 N HA 0.019 4.762 4.740 0.006 0.000 0.250 200 N C 0.903 176.430 175.510 0.029 0.000 1.272 200 N CA -0.431 52.625 53.050 0.010 0.000 0.928 200 N CB 0.844 39.348 38.487 0.029 0.000 1.158 200 N HN 0.519 nan 8.380 nan 0.000 0.463 201 R N 0.679 121.193 120.500 0.024 0.000 2.094 201 R HA -0.306 4.037 4.340 0.006 0.000 0.239 201 R C 1.471 177.781 176.300 0.018 0.000 1.137 201 R CA 2.122 58.231 56.100 0.015 0.000 0.943 201 R CB -0.562 29.754 30.300 0.027 0.000 0.850 201 R HN 0.802 nan 8.270 nan 0.000 0.433 202 N N -0.246 118.488 118.700 0.057 0.000 2.104 202 N HA -0.237 4.507 4.740 0.006 0.000 0.190 202 N C 1.712 177.315 175.510 0.154 0.000 1.024 202 N CA 2.124 55.239 53.050 0.109 0.000 0.853 202 N CB -0.301 38.249 38.487 0.105 0.000 1.008 202 N HN 0.442 nan 8.380 nan 0.000 0.424 203 H N -0.270 118.787 119.070 -0.021 0.000 2.293 203 H HA 0.060 4.619 4.556 0.005 0.000 0.300 203 H C 2.132 177.378 175.328 -0.136 0.000 1.082 203 H CA 1.767 57.768 56.048 -0.078 0.000 1.308 203 H CB -0.317 29.385 29.762 -0.100 0.000 1.375 203 H HN 0.174 nan 8.280 nan 0.000 0.495 204 L N 0.007 121.190 121.223 -0.066 0.000 2.012 204 L HA -0.212 4.131 4.340 0.006 0.000 0.210 204 L C 2.465 178.826 176.870 -0.848 0.000 1.073 204 L CA 1.243 55.815 54.840 -0.447 0.000 0.748 204 L CB -0.375 41.442 42.059 -0.403 0.000 0.891 204 L HN 0.408 nan 8.230 nan 0.000 0.431 205 L N -1.444 119.511 121.223 -0.447 0.000 2.083 205 L HA -0.264 4.079 4.340 0.006 0.000 0.209 205 L C 2.633 179.346 176.870 -0.262 0.000 1.083 205 L CA 1.075 55.737 54.840 -0.296 0.000 0.752 205 L CB -0.807 41.183 42.059 -0.115 0.000 0.899 205 L HN 0.401 nan 8.230 nan 0.000 0.433 206 H N -0.964 117.957 119.070 -0.248 0.000 2.389 206 H HA -0.085 4.474 4.556 0.005 0.000 0.299 206 H C 2.405 177.605 175.328 -0.214 0.000 1.081 206 H CA 1.467 57.393 56.048 -0.204 0.000 1.345 206 H CB 0.214 29.828 29.762 -0.248 0.000 1.393 206 H HN 0.150 nan 8.280 nan 0.000 0.520 207 V N 1.163 120.940 119.914 -0.230 0.000 2.407 207 V HA -0.240 3.883 4.120 0.006 0.000 0.248 207 V C 2.243 178.360 176.094 0.039 0.000 1.055 207 V CA 1.411 63.611 62.300 -0.167 0.000 1.049 207 V CB -0.696 30.987 31.823 -0.234 0.000 0.662 207 V HN 0.197 nan 8.190 nan 0.000 0.455 208 F N 0.681 120.642 119.950 0.017 0.000 2.134 208 F HA -0.138 4.392 4.527 0.005 0.000 0.299 208 F C 2.333 178.175 175.800 0.070 0.000 1.097 208 F CA 1.151 59.177 58.000 0.043 0.000 1.264 208 F CB -1.199 37.799 39.000 -0.003 0.000 1.001 208 F HN 0.250 nan 8.300 nan 0.000 0.479 209 D N 0.030 120.535 120.400 0.175 0.000 2.097 209 D HA -0.188 4.455 4.640 0.006 0.000 0.195 209 D C 2.184 178.530 176.300 0.076 0.000 0.989 209 D CA 1.478 55.529 54.000 0.086 0.000 0.827 209 D CB -0.461 40.337 40.800 -0.003 0.000 0.966 209 D HN 0.246 nan 8.370 nan 0.000 0.456 210 E N -0.041 120.198 120.200 0.066 0.000 2.085 210 E HA -0.221 4.133 4.350 0.006 0.000 0.194 210 E C 2.076 178.703 176.600 0.045 0.000 0.994 210 E CA 0.911 57.331 56.400 0.033 0.000 0.801 210 E CB -0.518 29.191 29.700 0.016 0.000 0.743 210 E HN 0.392 nan 8.360 nan 0.000 0.453 211 Y N 0.957 121.275 120.300 0.029 0.000 2.128 211 Y HA -0.253 4.300 4.550 0.006 0.000 0.284 211 Y C 2.138 178.040 175.900 0.004 0.000 1.154 211 Y CA 2.427 60.551 58.100 0.041 0.000 1.149 211 Y CB -0.356 38.180 38.460 0.126 0.000 0.976 211 Y HN 0.018 nan 8.280 nan 0.000 0.505 212 K N 0.808 121.272 120.400 0.108 0.000 2.063 212 K HA -0.226 4.097 4.320 0.006 0.000 0.208 212 K C 2.360 178.896 176.600 -0.107 0.000 1.048 212 K CA 1.900 58.195 56.287 0.013 0.000 0.928 212 K CB -0.478 32.063 32.500 0.070 0.000 0.713 212 K HN 0.359 nan 8.250 nan 0.000 0.442 213 R N 0.595 121.038 120.500 -0.095 0.000 2.070 213 R HA -0.078 4.265 4.340 0.006 0.000 0.233 213 R C 2.387 178.567 176.300 -0.200 0.000 1.137 213 R CA 1.988 58.018 56.100 -0.117 0.000 0.945 213 R CB -0.451 29.800 30.300 -0.082 0.000 0.845 213 R HN 0.523 nan 8.270 nan 0.000 0.430 214 I N -2.704 117.695 120.570 -0.285 0.000 2.617 214 I HA 0.095 4.269 4.170 0.006 0.000 0.256 214 I C 1.859 177.580 176.117 -0.660 0.000 1.167 214 I CA 1.502 62.545 61.300 -0.429 0.000 1.469 214 I CB -0.128 37.607 38.000 -0.443 0.000 1.098 214 I HN 0.074 nan 8.210 nan 0.000 0.436 215 A N 0.006 122.422 122.820 -0.673 0.000 2.197 215 A HA 0.136 4.459 4.320 0.006 0.000 0.210 215 A C 1.450 178.871 177.584 -0.272 0.000 1.180 215 A CA 0.191 51.865 52.037 -0.604 0.000 0.846 215 A CB -0.161 18.364 19.000 -0.791 0.000 0.884 215 A HN 0.572 nan 8.150 nan 0.000 0.487 216 Q N -1.208 118.460 119.800 -0.219 0.000 2.494 216 Q HA -0.190 4.153 4.340 0.006 0.000 0.266 216 Q C -0.916 175.056 176.000 -0.047 0.000 1.053 216 Q CA 1.290 57.030 55.803 -0.106 0.000 1.029 216 Q CB -1.601 27.085 28.738 -0.086 0.000 1.423 216 Q HN 0.730 nan 8.270 nan 0.000 0.516 217 K N 0.089 120.472 120.400 -0.028 0.000 2.546 217 K HA 0.345 4.669 4.320 0.006 0.000 0.264 217 K C -1.137 175.560 176.600 0.161 0.000 0.937 217 K CA -0.911 55.414 56.287 0.064 0.000 0.833 217 K CB 1.713 34.278 32.500 0.108 0.000 1.378 217 K HN -0.017 nan 8.250 nan 0.000 0.432 218 D N 1.099 121.575 120.400 0.126 0.000 2.341 218 D HA 0.048 4.692 4.640 0.006 0.000 0.245 218 D C 1.014 177.393 176.300 0.132 0.000 1.106 218 D CA -0.234 53.836 54.000 0.116 0.000 0.905 218 D CB 0.854 41.658 40.800 0.008 0.000 1.202 218 D HN 0.437 nan 8.370 nan 0.000 0.426 219 I N 2.468 123.040 120.570 0.003 0.000 2.264 219 I HA -0.219 3.955 4.170 0.006 0.000 0.248 219 I C 1.638 177.617 176.117 -0.231 0.000 1.111 219 I CA 1.717 62.844 61.300 -0.288 0.000 1.382 219 I CB -0.235 37.449 38.000 -0.528 0.000 1.060 219 I HN 0.580 nan 8.210 nan 0.000 0.418 220 E N -0.054 120.009 120.200 -0.228 0.000 2.110 220 E HA -0.280 4.073 4.350 0.006 0.000 0.193 220 E C 2.111 178.638 176.600 -0.122 0.000 0.988 220 E CA 1.533 57.815 56.400 -0.196 0.000 0.804 220 E CB -0.204 29.387 29.700 -0.182 0.000 0.745 220 E HN 0.746 nan 8.360 nan 0.000 0.458 221 Q N 0.083 119.845 119.800 -0.063 0.000 2.172 221 Q HA -0.031 4.312 4.340 0.006 0.000 0.200 221 Q C 2.138 178.131 176.000 -0.012 0.000 0.964 221 Q CA 1.163 56.948 55.803 -0.030 0.000 0.855 221 Q CB -0.061 28.678 28.738 0.001 0.000 0.918 221 Q HN -0.019 nan 8.270 nan 0.000 0.444 222 S N 1.270 116.987 115.700 0.028 0.000 2.387 222 S HA -0.007 4.467 4.470 0.006 0.000 0.226 222 S C 1.946 176.508 174.600 -0.065 0.000 1.026 222 S CA 0.786 59.029 58.200 0.070 0.000 0.972 222 S CB -0.160 63.185 63.200 0.242 0.000 0.814 222 S HN 0.293 nan 8.310 nan 0.000 0.477 223 I N 1.479 121.943 120.570 -0.177 0.000 2.226 223 I HA -0.215 3.959 4.170 0.006 0.000 0.245 223 I C 2.267 178.232 176.117 -0.253 0.000 1.100 223 I CA 1.214 62.299 61.300 -0.359 0.000 1.374 223 I CB -0.252 37.519 38.000 -0.382 0.000 1.057 223 I HN 0.216 nan 8.210 nan 0.000 0.413 224 K N 0.448 120.750 120.400 -0.162 0.000 2.148 224 K HA -0.118 4.205 4.320 0.006 0.000 0.204 224 K C 2.157 178.706 176.600 -0.085 0.000 1.050 224 K CA 1.778 57.996 56.287 -0.116 0.000 0.942 224 K CB -0.120 32.329 32.500 -0.085 0.000 0.724 224 K HN 0.403 nan 8.250 nan 0.000 0.446 225 S N 0.051 115.710 115.700 -0.068 0.000 2.492 225 S HA 0.058 4.532 4.470 0.006 0.000 0.218 225 S C 1.502 176.076 174.600 -0.044 0.000 1.016 225 S CA 0.066 58.241 58.200 -0.041 0.000 0.916 225 S CB 0.232 63.423 63.200 -0.016 0.000 0.791 225 S HN 0.222 nan 8.310 nan 0.000 0.513 226 E N 1.394 121.551 120.200 -0.072 0.000 2.415 226 E HA 0.124 4.478 4.350 0.006 0.000 0.197 226 E C 0.508 177.058 176.600 -0.084 0.000 1.007 226 E CA 0.767 57.127 56.400 -0.067 0.000 0.890 226 E CB 0.744 30.419 29.700 -0.041 0.000 0.891 226 E HN 0.740 nan 8.360 nan 0.000 0.496 227 T N -1.590 112.892 114.554 -0.119 0.000 2.887 227 T HA 0.633 4.986 4.350 0.006 0.000 0.292 227 T C -0.182 174.503 174.700 -0.024 0.000 1.087 227 T CA -0.687 61.387 62.100 -0.044 0.000 1.009 227 T CB 2.108 70.907 68.868 -0.116 0.000 1.203 227 T HN 0.022 nan 8.240 nan 0.000 0.518 228 S N -0.933 114.799 115.700 0.053 0.000 2.752 228 S HA 0.888 5.362 4.470 0.006 0.000 0.284 228 S C 0.622 175.249 174.600 0.045 0.000 1.189 228 S CA -0.210 58.002 58.200 0.020 0.000 0.835 228 S CB 0.808 64.020 63.200 0.019 0.000 1.192 228 S HN 2.508 nan 8.310 nan 0.000 0.506 229 G N 1.140 109.937 108.800 -0.006 0.000 2.641 229 G HA2 -0.221 3.743 3.960 0.006 0.000 0.254 229 G HA3 -0.221 3.743 3.960 0.006 0.000 0.254 229 G C 0.758 175.588 174.900 -0.117 0.000 1.315 229 G CA 0.202 45.277 45.100 -0.041 0.000 0.907 229 G HN 1.514 nan 8.290 nan 0.000 0.572 230 S N -0.605 114.933 115.700 -0.269 0.000 2.419 230 S HA -0.071 4.402 4.470 0.006 0.000 0.233 230 S C 1.899 176.292 174.600 -0.346 0.000 1.016 230 S CA 2.100 59.936 58.200 -0.606 0.000 0.974 230 S CB -0.295 62.000 63.200 -1.509 0.000 0.786 230 S HN 0.726 nan 8.310 nan 0.000 0.492 231 F N 2.525 122.368 119.950 -0.177 0.000 2.102 231 F HA -0.102 4.428 4.527 0.005 0.000 0.298 231 F C 2.314 178.095 175.800 -0.030 0.000 1.105 231 F CA 1.771 59.802 58.000 0.052 0.000 1.239 231 F CB -0.543 38.480 39.000 0.039 0.000 0.991 231 F HN 0.207 nan 8.300 nan 0.000 0.474 232 E N -0.011 120.107 120.200 -0.137 0.000 2.058 232 E HA -0.250 4.104 4.350 0.006 0.000 0.194 232 E C 1.826 178.283 176.600 -0.237 0.000 0.997 232 E CA 1.728 57.969 56.400 -0.265 0.000 0.801 232 E CB -0.257 29.360 29.700 -0.138 0.000 0.746 232 E HN 0.415 nan 8.360 nan 0.000 0.450 233 D N 0.239 120.544 120.400 -0.159 0.000 2.144 233 D HA -0.156 4.488 4.640 0.006 0.000 0.199 233 D C 1.798 178.048 176.300 -0.085 0.000 0.984 233 D CA 1.313 55.248 54.000 -0.108 0.000 0.834 233 D CB -0.328 40.413 40.800 -0.099 0.000 0.955 233 D HN 0.296 nan 8.370 nan 0.000 0.465 234 A N 0.628 123.412 122.820 -0.059 0.000 1.877 234 A HA -0.137 4.186 4.320 0.006 0.000 0.216 234 A C 2.155 179.658 177.584 -0.135 0.000 1.186 234 A CA 0.950 52.984 52.037 -0.004 0.000 0.620 234 A CB -0.641 18.462 19.000 0.172 0.000 0.822 234 A HN 0.115 nan 8.150 nan 0.000 0.443 235 L N -0.937 120.122 121.223 -0.274 0.000 2.012 235 L HA -0.153 4.191 4.340 0.006 0.000 0.210 235 L C 2.396 179.134 176.870 -0.220 0.000 1.073 235 L CA 1.329 55.993 54.840 -0.293 0.000 0.748 235 L CB -1.086 40.675 42.059 -0.497 0.000 0.891 235 L HN 0.278 nan 8.230 nan 0.000 0.431 236 L N -0.615 120.476 121.223 -0.219 0.000 2.042 236 L HA -0.169 4.174 4.340 0.006 0.000 0.210 236 L C 2.599 179.373 176.870 -0.160 0.000 1.076 236 L CA 2.020 56.755 54.840 -0.174 0.000 0.749 236 L CB -1.338 40.644 42.059 -0.130 0.000 0.893 236 L HN 0.263 nan 8.230 nan 0.000 0.432 237 A N -0.553 122.165 122.820 -0.171 0.000 1.883 237 A HA -0.216 4.107 4.320 0.006 0.000 0.217 237 A C 2.318 179.661 177.584 -0.402 0.000 1.186 237 A CA 2.012 53.830 52.037 -0.365 0.000 0.624 237 A CB -0.764 18.039 19.000 -0.328 0.000 0.822 237 A HN 0.408 nan 8.150 nan 0.000 0.444 238 I N -0.550 119.882 120.570 -0.231 0.000 2.179 238 I HA -0.233 3.940 4.170 0.006 0.000 0.242 238 I C 2.393 178.459 176.117 -0.085 0.000 1.088 238 I CA 1.315 62.528 61.300 -0.144 0.000 1.357 238 I CB -0.432 37.532 38.000 -0.061 0.000 1.051 238 I HN 0.168 nan 8.210 nan 0.000 0.409 239 V N 0.939 120.798 119.914 -0.092 0.000 2.255 239 V HA -0.310 3.814 4.120 0.006 0.000 0.247 239 V C 2.434 178.468 176.094 -0.099 0.000 1.051 239 V CA 1.951 64.190 62.300 -0.101 0.000 1.018 239 V CB -0.711 30.919 31.823 -0.323 0.000 0.641 239 V HN 0.382 nan 8.190 nan 0.000 0.445 240 K N -0.857 119.460 120.400 -0.139 0.000 2.057 240 K HA -0.191 4.132 4.320 0.006 0.000 0.207 240 K C 2.182 178.731 176.600 -0.086 0.000 1.049 240 K CA 1.785 58.019 56.287 -0.088 0.000 0.931 240 K CB -0.485 32.005 32.500 -0.016 0.000 0.714 240 K HN 0.452 nan 8.250 nan 0.000 0.440 241 C N 0.637 119.813 119.300 -0.206 0.000 2.432 241 C HA 0.002 4.466 4.460 0.006 0.000 0.280 241 C C 2.564 177.533 174.990 -0.035 0.000 1.353 241 C CA 0.396 59.314 59.018 -0.167 0.000 1.766 241 C CB -0.500 27.061 27.740 -0.298 0.000 1.924 241 C HN 0.462 nan 8.230 nan 0.000 0.509 242 M N 0.219 119.820 119.600 0.003 0.000 2.200 242 M HA -0.042 4.442 4.480 0.006 0.000 0.265 242 M C 2.286 178.637 176.300 0.084 0.000 1.066 242 M CA 1.537 56.880 55.300 0.071 0.000 1.127 242 M CB -0.936 31.762 32.600 0.163 0.000 1.379 242 M HN 0.418 nan 8.290 nan 0.000 0.420 243 R N -0.131 120.417 120.500 0.079 0.000 2.066 243 R HA 0.009 4.352 4.340 0.006 0.000 0.224 243 R C 0.613 176.938 176.300 0.042 0.000 1.122 243 R CA 0.824 56.962 56.100 0.064 0.000 0.974 243 R CB 0.067 30.389 30.300 0.037 0.000 0.871 243 R HN 0.197 nan 8.270 nan 0.000 0.435 244 N N 0.310 119.032 118.700 0.037 0.000 2.839 244 N HA 0.042 4.785 4.740 0.006 0.000 0.230 244 N C -0.312 175.246 175.510 0.081 0.000 1.388 244 N CA -0.078 53.002 53.050 0.050 0.000 0.747 244 N CB 0.780 39.285 38.487 0.030 0.000 1.411 244 N HN -0.084 nan 8.380 nan 0.000 0.556 245 K N 0.224 120.685 120.400 0.102 0.000 2.074 245 K HA -0.082 4.242 4.320 0.006 0.000 0.209 245 K C 1.081 177.848 176.600 0.279 0.000 1.048 245 K CA 1.630 58.013 56.287 0.161 0.000 0.926 245 K CB 0.201 32.819 32.500 0.197 0.000 0.713 245 K HN 0.339 nan 8.250 nan 0.000 0.444 246 S N 0.240 116.087 115.700 0.245 0.000 2.399 246 S HA -0.140 4.334 4.470 0.006 0.000 0.231 246 S C 1.897 176.626 174.600 0.215 0.000 1.022 246 S CA 1.163 59.521 58.200 0.264 0.000 0.983 246 S CB -0.145 63.154 63.200 0.164 0.000 0.803 246 S HN 0.514 nan 8.310 nan 0.000 0.480 247 A N 0.326 123.227 122.820 0.134 0.000 1.929 247 A HA -0.044 4.279 4.320 0.006 0.000 0.216 247 A C 1.899 179.521 177.584 0.063 0.000 1.176 247 A CA 1.209 53.288 52.037 0.070 0.000 0.628 247 A CB -0.833 18.176 19.000 0.014 0.000 0.816 247 A HN 0.575 nan 8.150 nan 0.000 0.444 248 Y N -0.273 119.996 120.300 -0.052 0.000 2.128 248 Y HA -0.233 4.321 4.550 0.006 0.000 0.284 248 Y C 1.793 177.598 175.900 -0.157 0.000 1.154 248 Y CA 1.887 59.887 58.100 -0.168 0.000 1.149 248 Y CB -0.549 37.713 38.460 -0.329 0.000 0.976 248 Y HN 0.262 nan 8.280 nan 0.000 0.505 249 F N -0.034 119.874 119.950 -0.070 0.000 2.259 249 F HA -0.030 4.501 4.527 0.006 0.000 0.298 249 F C 2.571 178.354 175.800 -0.029 0.000 1.088 249 F CA 1.000 58.930 58.000 -0.118 0.000 1.358 249 F CB -1.132 37.894 39.000 0.044 0.000 1.040 249 F HN 0.172 nan 8.300 nan 0.000 0.505 250 A N -0.265 122.685 122.820 0.216 0.000 1.902 250 A HA -0.241 4.083 4.320 0.006 0.000 0.217 250 A C 2.218 179.955 177.584 0.255 0.000 1.181 250 A CA 1.891 54.115 52.037 0.312 0.000 0.623 250 A CB -0.833 18.321 19.000 0.256 0.000 0.818 250 A HN 0.423 nan 8.150 nan 0.000 0.443 251 E N -0.699 119.551 120.200 0.084 0.000 2.072 251 E HA -0.249 4.105 4.350 0.006 0.000 0.191 251 E C 2.248 178.847 176.600 -0.002 0.000 0.985 251 E CA 1.211 57.653 56.400 0.070 0.000 0.801 251 E CB -0.082 29.605 29.700 -0.023 0.000 0.750 251 E HN 0.406 nan 8.360 nan 0.000 0.452 252 R N 0.670 121.073 120.500 -0.162 0.000 2.096 252 R HA -0.133 4.211 4.340 0.006 0.000 0.240 252 R C 2.316 178.619 176.300 0.006 0.000 1.139 252 R CA 1.541 57.550 56.100 -0.153 0.000 0.952 252 R CB -0.663 29.487 30.300 -0.250 0.000 0.854 252 R HN 0.260 nan 8.270 nan 0.000 0.436 253 L N -1.012 120.269 121.223 0.097 0.000 2.046 253 L HA -0.174 4.169 4.340 0.006 0.000 0.208 253 L C 2.236 179.183 176.870 0.128 0.000 1.077 253 L CA 1.509 56.429 54.840 0.134 0.000 0.747 253 L CB -0.666 41.508 42.059 0.192 0.000 0.896 253 L HN 0.247 nan 8.230 nan 0.000 0.432 254 Y N 1.294 121.579 120.300 -0.025 0.000 2.128 254 Y HA -0.306 4.247 4.550 0.006 0.000 0.284 254 Y C 2.494 178.256 175.900 -0.231 0.000 1.154 254 Y CA 1.742 59.626 58.100 -0.360 0.000 1.149 254 Y CB -0.078 37.747 38.460 -1.059 0.000 0.976 254 Y HN -0.076 nan 8.280 nan 0.000 0.505 255 K N 0.269 120.573 120.400 -0.160 0.000 2.209 255 K HA -0.128 4.195 4.320 0.006 0.000 0.204 255 K C 2.339 178.856 176.600 -0.139 0.000 1.048 255 K CA 1.412 57.596 56.287 -0.172 0.000 0.940 255 K CB -0.506 31.964 32.500 -0.050 0.000 0.729 255 K HN 0.495 nan 8.250 nan 0.000 0.451 256 S N -0.796 114.857 115.700 -0.078 0.000 2.489 256 S HA -0.011 4.463 4.470 0.006 0.000 0.228 256 S C 1.703 176.287 174.600 -0.027 0.000 0.995 256 S CA 0.694 58.876 58.200 -0.031 0.000 0.934 256 S CB -0.042 63.166 63.200 0.014 0.000 0.771 256 S HN 0.194 nan 8.310 nan 0.000 0.522 257 M N -0.430 119.138 119.600 -0.053 0.000 2.304 257 M HA 0.382 4.866 4.480 0.006 0.000 0.281 257 M C 0.131 176.422 176.300 -0.016 0.000 1.014 257 M CA -0.150 55.160 55.300 0.016 0.000 1.054 257 M CB 0.515 33.210 32.600 0.159 0.000 1.551 257 M HN -0.011 nan 8.290 nan 0.000 0.548 258 K N 1.782 122.063 120.400 -0.198 0.000 2.297 258 K HA 0.461 4.784 4.320 0.006 0.000 0.286 258 K C -0.036 176.482 176.600 -0.138 0.000 1.053 258 K CA 0.598 56.753 56.287 -0.221 0.000 0.940 258 K CB 0.423 32.522 32.500 -0.669 0.000 1.019 258 K HN 0.283 nan 8.250 nan 0.000 0.475 259 G N 4.138 112.893 108.800 -0.074 0.000 3.285 259 G HA2 -0.195 3.769 3.960 0.006 0.000 0.685 259 G HA3 -0.195 3.769 3.960 0.006 0.000 0.685 259 G C -0.578 174.299 174.900 -0.038 0.000 0.938 259 G CA -0.436 44.635 45.100 -0.049 0.000 0.778 259 G HN 0.832 nan 8.290 nan 0.000 0.515 260 L N 0.217 121.423 121.223 -0.028 0.000 4.301 260 L HA -0.037 4.307 4.340 0.006 0.000 0.563 260 L C 1.701 178.561 176.870 -0.017 0.000 1.000 260 L CA 1.833 56.660 54.840 -0.020 0.000 0.787 260 L CB -1.072 40.977 42.059 -0.016 0.000 0.567 260 L HN 2.850 nan 8.230 nan 0.000 1.010 261 G N 2.488 111.281 108.800 -0.011 0.000 2.627 261 G HA2 -0.037 3.927 3.960 0.006 0.000 0.214 261 G HA3 -0.037 3.927 3.960 0.006 0.000 0.214 261 G C -0.480 174.423 174.900 0.004 0.000 1.331 261 G CA -0.351 44.748 45.100 -0.002 0.000 0.891 261 G HN 0.780 nan 8.290 nan 0.000 0.539 262 T N 0.058 114.622 114.554 0.016 0.000 3.097 262 T HA 0.467 4.820 4.350 0.006 0.000 0.332 262 T C -1.374 173.345 174.700 0.032 0.000 1.269 262 T CA -0.156 61.962 62.100 0.030 0.000 1.076 262 T CB 1.979 70.887 68.868 0.066 0.000 1.209 262 T HN 0.822 nan 8.240 nan 0.000 0.474 263 D N 1.967 122.384 120.400 0.029 0.000 2.563 263 D HA 0.139 4.782 4.640 0.006 0.000 0.222 263 D C 0.770 177.105 176.300 0.058 0.000 1.145 263 D CA -0.350 53.669 54.000 0.031 0.000 1.001 263 D CB 0.217 41.028 40.800 0.018 0.000 1.049 263 D HN 0.375 nan 8.370 nan 0.000 0.515 264 D N 1.663 122.105 120.400 0.070 0.000 2.158 264 D HA -0.178 4.465 4.640 0.006 0.000 0.197 264 D C 1.006 177.366 176.300 0.100 0.000 0.995 264 D CA 0.919 54.985 54.000 0.111 0.000 0.846 264 D CB 0.385 41.224 40.800 0.066 0.000 0.941 264 D HN 0.503 nan 8.370 nan 0.000 0.456 265 D N 0.151 120.589 120.400 0.063 0.000 2.123 265 D HA -0.101 4.543 4.640 0.006 0.000 0.196 265 D C 2.024 178.370 176.300 0.076 0.000 0.992 265 D CA 1.114 55.152 54.000 0.062 0.000 0.833 265 D CB -0.330 40.494 40.800 0.040 0.000 0.954 265 D HN 0.169 nan 8.370 nan 0.000 0.455 266 T N 1.258 115.854 114.554 0.069 0.000 2.770 266 T HA -0.094 4.259 4.350 0.006 0.000 0.263 266 T C 1.928 176.681 174.700 0.089 0.000 1.039 266 T CA 0.341 62.487 62.100 0.076 0.000 1.142 266 T CB -0.290 68.612 68.868 0.058 0.000 0.868 266 T HN 0.019 nan 8.240 nan 0.000 0.435 267 L N 1.325 122.600 121.223 0.087 0.000 2.012 267 L HA -0.023 4.320 4.340 0.006 0.000 0.210 267 L C 2.110 179.035 176.870 0.092 0.000 1.073 267 L CA 1.658 56.548 54.840 0.083 0.000 0.748 267 L CB -0.739 41.375 42.059 0.091 0.000 0.891 267 L HN 0.274 nan 8.230 nan 0.000 0.431 268 I N -0.782 119.870 120.570 0.136 0.000 2.179 268 I HA -0.289 3.884 4.170 0.006 0.000 0.242 268 I C 2.768 178.975 176.117 0.151 0.000 1.088 268 I CA 1.552 62.943 61.300 0.150 0.000 1.357 268 I CB -0.413 37.699 38.000 0.187 0.000 1.051 268 I HN 0.316 nan 8.210 nan 0.000 0.409 269 R N 0.830 121.432 120.500 0.170 0.000 2.081 269 R HA -0.154 4.190 4.340 0.006 0.000 0.235 269 R C 2.270 178.665 176.300 0.158 0.000 1.131 269 R CA 1.644 57.872 56.100 0.213 0.000 0.960 269 R CB -0.168 30.193 30.300 0.101 0.000 0.856 269 R HN 0.165 nan 8.270 nan 0.000 0.436 270 V N 0.987 120.964 119.914 0.105 0.000 2.307 270 V HA -0.262 3.861 4.120 0.006 0.000 0.245 270 V C 2.481 178.557 176.094 -0.030 0.000 1.045 270 V CA 1.508 63.833 62.300 0.040 0.000 1.024 270 V CB -0.344 31.547 31.823 0.113 0.000 0.651 270 V HN 0.343 nan 8.190 nan 0.000 0.449 271 M N -0.509 119.089 119.600 -0.002 0.000 2.117 271 M HA -0.109 4.374 4.480 0.006 0.000 0.262 271 M C 2.192 178.459 176.300 -0.054 0.000 1.065 271 M CA 1.611 56.885 55.300 -0.042 0.000 1.114 271 M CB -1.214 31.358 32.600 -0.048 0.000 1.361 271 M HN 0.258 nan 8.290 nan 0.000 0.408 272 V N 0.311 120.214 119.914 -0.017 0.000 2.283 272 V HA -0.203 3.920 4.120 0.006 0.000 0.243 272 V C 2.555 178.621 176.094 -0.047 0.000 1.039 272 V CA 1.962 64.225 62.300 -0.062 0.000 1.016 272 V CB -1.076 30.683 31.823 -0.107 0.000 0.650 272 V HN 0.593 nan 8.190 nan 0.000 0.449 273 S N 0.460 116.194 115.700 0.056 0.000 2.423 273 S HA -0.145 4.328 4.470 0.006 0.000 0.231 273 S C 1.849 176.392 174.600 -0.095 0.000 1.014 273 S CA 0.867 59.093 58.200 0.044 0.000 0.965 273 S CB -0.236 63.030 63.200 0.110 0.000 0.785 273 S HN 0.493 nan 8.310 nan 0.000 0.495 274 R N 0.815 121.210 120.500 -0.175 0.000 2.334 274 R HA 0.481 4.825 4.340 0.006 0.000 0.212 274 R C 2.282 178.502 176.300 -0.134 0.000 0.897 274 R CA 0.672 56.636 56.100 -0.225 0.000 1.056 274 R CB -1.285 28.776 30.300 -0.399 0.000 1.046 274 R HN 0.508 nan 8.270 nan 0.000 0.513 275 A N 1.750 124.505 122.820 -0.109 0.000 1.927 275 A HA -0.202 4.122 4.320 0.006 0.000 0.220 275 A C 1.553 179.089 177.584 -0.079 0.000 1.185 275 A CA 1.591 53.572 52.037 -0.093 0.000 0.639 275 A CB -0.188 18.750 19.000 -0.103 0.000 0.820 275 A HN 0.335 nan 8.150 nan 0.000 0.451 276 E N -1.482 118.672 120.200 -0.076 0.000 2.476 276 E HA 0.279 4.632 4.350 0.006 0.000 0.196 276 E C 1.060 177.632 176.600 -0.046 0.000 1.029 276 E CA -0.160 56.203 56.400 -0.060 0.000 0.896 276 E CB 0.191 29.854 29.700 -0.062 0.000 1.012 276 E HN 0.719 nan 8.360 nan 0.000 0.475 277 I N 0.968 121.507 120.570 -0.052 0.000 3.341 277 I HA -0.025 4.148 4.170 0.006 0.000 0.243 277 I C 0.722 176.829 176.117 -0.018 0.000 1.094 277 I CA 0.444 61.723 61.300 -0.035 0.000 1.507 277 I CB 0.472 38.443 38.000 -0.049 0.000 1.441 277 I HN 0.002 nan 8.210 nan 0.000 0.465 278 D N -0.343 120.042 120.400 -0.025 0.000 2.865 278 D HA 0.062 4.705 4.640 0.006 0.000 0.347 278 D C 1.132 177.437 176.300 0.010 0.000 1.498 278 D CA -0.222 53.783 54.000 0.009 0.000 0.787 278 D CB 0.026 40.855 40.800 0.047 0.000 1.190 278 D HN 0.039 nan 8.370 nan 0.000 0.445 279 M N 0.518 120.110 119.600 -0.014 0.000 2.149 279 M HA -0.067 4.416 4.480 0.006 0.000 0.261 279 M C 1.308 177.617 176.300 0.015 0.000 1.064 279 M CA 1.443 56.737 55.300 -0.010 0.000 1.102 279 M CB -0.304 32.277 32.600 -0.031 0.000 1.369 279 M HN 0.115 nan 8.290 nan 0.000 0.408 280 L N -0.414 120.819 121.223 0.016 0.000 2.017 280 L HA -0.219 4.124 4.340 0.006 0.000 0.208 280 L C 2.154 179.048 176.870 0.041 0.000 1.073 280 L CA 2.086 56.941 54.840 0.025 0.000 0.745 280 L CB -1.997 40.073 42.059 0.019 0.000 0.894 280 L HN 0.326 nan 8.230 nan 0.000 0.432 281 D N -0.236 120.192 120.400 0.046 0.000 2.183 281 D HA -0.122 4.522 4.640 0.006 0.000 0.203 281 D C 2.334 178.686 176.300 0.086 0.000 0.969 281 D CA 0.593 54.629 54.000 0.061 0.000 0.842 281 D CB 0.141 40.978 40.800 0.062 0.000 0.957 281 D HN 0.251 nan 8.370 nan 0.000 0.484 282 I N -0.064 120.565 120.570 0.097 0.000 2.226 282 I HA -0.228 3.946 4.170 0.006 0.000 0.245 282 I C 2.410 178.621 176.117 0.158 0.000 1.100 282 I CA 0.869 62.253 61.300 0.141 0.000 1.374 282 I CB -0.131 37.945 38.000 0.127 0.000 1.057 282 I HN -0.024 nan 8.210 nan 0.000 0.413 283 R N 0.683 121.246 120.500 0.105 0.000 2.081 283 R HA -0.129 4.215 4.340 0.006 0.000 0.235 283 R C 2.489 178.873 176.300 0.140 0.000 1.131 283 R CA 1.516 57.678 56.100 0.104 0.000 0.960 283 R CB -0.503 29.828 30.300 0.053 0.000 0.856 283 R HN 0.356 nan 8.270 nan 0.000 0.436 284 A N 1.574 124.452 122.820 0.097 0.000 1.883 284 A HA -0.198 4.125 4.320 0.006 0.000 0.217 284 A C 1.823 179.451 177.584 0.073 0.000 1.186 284 A CA 1.605 53.687 52.037 0.075 0.000 0.624 284 A CB -0.592 18.437 19.000 0.048 0.000 0.822 284 A HN 0.302 nan 8.150 nan 0.000 0.444 285 N N -1.362 117.384 118.700 0.076 0.000 2.166 285 N HA -0.143 4.601 4.740 0.006 0.000 0.186 285 N C 1.580 177.092 175.510 0.004 0.000 1.019 285 N CA 1.528 54.593 53.050 0.024 0.000 0.856 285 N CB -0.387 38.123 38.487 0.039 0.000 0.993 285 N HN 0.518 nan 8.380 nan 0.000 0.426 286 F N 2.469 122.410 119.950 -0.014 0.000 2.069 286 F HA -0.163 4.368 4.527 0.006 0.000 0.298 286 F C 2.526 178.324 175.800 -0.004 0.000 1.113 286 F CA 1.533 59.555 58.000 0.037 0.000 1.214 286 F CB -0.190 38.873 39.000 0.105 0.000 0.978 286 F HN -0.126 nan 8.300 nan 0.000 0.474 287 K N 0.126 120.723 120.400 0.327 0.000 2.097 287 K HA -0.241 4.082 4.320 0.006 0.000 0.206 287 K C 2.480 179.084 176.600 0.006 0.000 1.049 287 K CA 1.472 57.885 56.287 0.210 0.000 0.933 287 K CB -0.264 32.341 32.500 0.175 0.000 0.717 287 K HN 0.238 nan 8.250 nan 0.000 0.442 288 R N 0.661 121.126 120.500 -0.058 0.000 2.073 288 R HA -0.124 4.220 4.340 0.006 0.000 0.234 288 R C 2.223 178.360 176.300 -0.272 0.000 1.134 288 R CA 1.505 57.529 56.100 -0.126 0.000 0.952 288 R CB -0.248 29.987 30.300 -0.108 0.000 0.850 288 R HN 0.203 nan 8.270 nan 0.000 0.433 289 L N -0.753 120.168 121.223 -0.503 0.000 2.109 289 L HA -0.111 4.232 4.340 0.006 0.000 0.207 289 L C 1.343 177.558 176.870 -1.092 0.000 1.086 289 L CA 1.053 55.341 54.840 -0.921 0.000 0.760 289 L CB -0.118 41.060 42.059 -1.467 0.000 0.910 289 L HN 0.262 nan 8.230 nan 0.000 0.437 290 Y N -1.329 118.724 120.300 -0.412 0.000 2.500 290 Y HA 0.379 4.932 4.550 0.006 0.000 0.246 290 Y C 1.785 177.638 175.900 -0.077 0.000 1.146 290 Y CA 0.001 57.878 58.100 -0.372 0.000 1.230 290 Y CB 0.233 38.255 38.460 -0.730 0.000 1.214 290 Y HN 0.147 nan 8.280 nan 0.000 0.526 291 G N 0.003 108.833 108.800 0.051 0.000 2.284 291 G HA2 -0.267 3.696 3.960 0.006 0.000 0.261 291 G HA3 -0.267 3.696 3.960 0.006 0.000 0.261 291 G C 0.438 175.461 174.900 0.206 0.000 0.997 291 G CA 0.434 45.599 45.100 0.109 0.000 0.621 291 G HN 0.142 nan 8.290 nan 0.000 0.534 292 K N 0.671 121.282 120.400 0.352 0.000 2.238 292 K HA 0.683 5.006 4.320 0.006 0.000 0.239 292 K C 0.508 177.428 176.600 0.533 0.000 0.987 292 K CA 0.052 56.610 56.287 0.452 0.000 0.857 292 K CB 1.614 34.510 32.500 0.660 0.000 1.154 292 K HN 0.537 nan 8.250 nan 0.000 0.439 293 S N 0.363 116.294 115.700 0.385 0.000 2.610 293 S HA 0.132 4.606 4.470 0.006 0.000 0.273 293 S C 1.182 175.840 174.600 0.096 0.000 1.274 293 S CA -0.665 57.688 58.200 0.256 0.000 1.023 293 S CB 0.830 64.126 63.200 0.160 0.000 0.962 293 S HN 0.556 nan 8.310 nan 0.000 0.523 294 L N 2.030 123.066 121.223 -0.312 0.000 2.042 294 L HA -0.043 4.300 4.340 0.006 0.000 0.210 294 L C 2.066 178.815 176.870 -0.203 0.000 1.076 294 L CA 1.934 56.301 54.840 -0.788 0.000 0.749 294 L CB -1.427 40.241 42.059 -0.652 0.000 0.893 294 L HN 0.911 nan 8.230 nan 0.000 0.432 295 Y N 0.487 120.698 120.300 -0.148 0.000 2.081 295 Y HA -0.355 4.198 4.550 0.006 0.000 0.280 295 Y C 2.944 178.830 175.900 -0.022 0.000 1.163 295 Y CA 2.458 60.515 58.100 -0.071 0.000 1.135 295 Y CB -0.701 37.735 38.460 -0.041 0.000 0.970 295 Y HN 0.519 nan 8.280 nan 0.000 0.498 296 S N -0.892 114.989 115.700 0.300 0.000 2.399 296 S HA -0.242 4.231 4.470 0.006 0.000 0.231 296 S C 1.990 176.643 174.600 0.089 0.000 1.022 296 S CA 1.317 59.639 58.200 0.203 0.000 0.983 296 S CB -1.332 61.980 63.200 0.188 0.000 0.803 296 S HN 0.427 nan 8.310 nan 0.000 0.480 297 F N 1.625 121.573 119.950 -0.002 0.000 2.113 297 F HA 0.190 4.721 4.527 0.006 0.000 0.297 297 F C 2.240 177.992 175.800 -0.081 0.000 1.103 297 F CA 1.162 59.159 58.000 -0.005 0.000 1.248 297 F CB -0.229 38.792 39.000 0.035 0.000 0.999 297 F HN 0.160 nan 8.300 nan 0.000 0.475 298 I N -0.115 120.467 120.570 0.020 0.000 2.202 298 I HA -0.323 3.850 4.170 0.006 0.000 0.242 298 I C 2.456 178.477 176.117 -0.159 0.000 1.091 298 I CA 1.384 62.618 61.300 -0.111 0.000 1.368 298 I CB -0.507 37.355 38.000 -0.229 0.000 1.058 298 I HN 0.058 nan 8.210 nan 0.000 0.410 299 K N 1.173 121.459 120.400 -0.190 0.000 2.103 299 K HA -0.173 4.150 4.320 0.006 0.000 0.207 299 K C 1.878 178.421 176.600 -0.095 0.000 1.048 299 K CA 1.739 57.927 56.287 -0.164 0.000 0.930 299 K CB -0.278 32.154 32.500 -0.113 0.000 0.716 299 K HN 0.399 nan 8.250 nan 0.000 0.444 300 G N -0.529 108.217 108.800 -0.089 0.000 3.042 300 G HA2 -0.105 3.858 3.960 0.006 0.000 0.212 300 G HA3 -0.105 3.858 3.960 0.006 0.000 0.212 300 G C 0.662 175.513 174.900 -0.083 0.000 1.166 300 G CA 0.262 45.307 45.100 -0.091 0.000 0.767 300 G HN 0.343 nan 8.290 nan 0.000 0.546 301 D N -0.335 120.025 120.400 -0.068 0.000 2.407 301 D HA 0.142 4.785 4.640 0.006 0.000 0.208 301 D C 1.257 177.556 176.300 -0.003 0.000 1.083 301 D CA 0.626 54.607 54.000 -0.031 0.000 0.844 301 D CB 0.711 41.511 40.800 0.001 0.000 0.967 301 D HN 0.316 nan 8.370 nan 0.000 0.506 302 T N -3.119 111.417 114.554 -0.030 0.000 2.804 302 T HA 0.761 5.115 4.350 0.006 0.000 0.290 302 T C -0.340 174.361 174.700 0.000 0.000 1.099 302 T CA -0.467 61.638 62.100 0.008 0.000 1.011 302 T CB 1.858 70.643 68.868 -0.138 0.000 1.291 302 T HN -0.019 nan 8.240 nan 0.000 0.523 303 S N -1.447 114.294 115.700 0.068 0.000 2.672 303 S HA 0.848 5.321 4.470 0.006 0.000 0.271 303 S C 0.511 175.158 174.600 0.078 0.000 1.171 303 S CA -0.107 58.117 58.200 0.040 0.000 0.817 303 S CB 0.747 63.967 63.200 0.032 0.000 1.150 303 S HN 2.622 nan 8.310 nan 0.000 0.478 304 G N 0.964 109.780 108.800 0.025 0.000 2.645 304 G HA2 -0.187 3.777 3.960 0.006 0.000 0.246 304 G HA3 -0.187 3.777 3.960 0.006 0.000 0.246 304 G C -0.025 174.860 174.900 -0.024 0.000 1.322 304 G CA 0.480 45.579 45.100 -0.000 0.000 0.898 304 G HN 0.816 nan 8.290 nan 0.000 0.573 305 D N -0.968 119.352 120.400 -0.133 0.000 2.218 305 D HA -0.083 4.561 4.640 0.006 0.000 0.204 305 D C 1.856 178.207 176.300 0.084 0.000 0.976 305 D CA 1.827 55.681 54.000 -0.243 0.000 0.853 305 D CB -0.087 40.176 40.800 -0.895 0.000 0.939 305 D HN 0.445 nan 8.370 nan 0.000 0.481 306 Y N 2.329 122.672 120.300 0.072 0.000 2.097 306 Y HA -0.233 4.321 4.550 0.006 0.000 0.282 306 Y C 2.416 178.375 175.900 0.098 0.000 1.152 306 Y CA 1.761 59.992 58.100 0.219 0.000 1.136 306 Y CB -0.416 38.124 38.460 0.133 0.000 0.975 306 Y HN -0.186 nan 8.280 nan 0.000 0.498 307 R N 0.193 120.630 120.500 -0.105 0.000 2.081 307 R HA -0.198 4.145 4.340 0.006 0.000 0.235 307 R C 2.202 178.396 176.300 -0.176 0.000 1.131 307 R CA 1.822 57.768 56.100 -0.257 0.000 0.960 307 R CB -0.181 30.028 30.300 -0.152 0.000 0.856 307 R HN 0.123 nan 8.270 nan 0.000 0.436 308 K N 0.187 120.549 120.400 -0.063 0.000 2.032 308 K HA -0.128 4.195 4.320 0.006 0.000 0.209 308 K C 1.872 178.466 176.600 -0.011 0.000 1.048 308 K CA 1.467 57.739 56.287 -0.025 0.000 0.927 308 K CB -0.787 31.725 32.500 0.020 0.000 0.712 308 K HN 0.139 nan 8.250 nan 0.000 0.441 309 V N 0.192 120.141 119.914 0.058 0.000 2.427 309 V HA -0.176 3.947 4.120 0.006 0.000 0.248 309 V C 1.859 177.904 176.094 -0.081 0.000 1.051 309 V CA 1.357 63.677 62.300 0.033 0.000 1.048 309 V CB -0.220 31.676 31.823 0.120 0.000 0.666 309 V HN 0.205 nan 8.190 nan 0.000 0.456 310 L N -0.358 120.775 121.223 -0.151 0.000 2.017 310 L HA -0.109 4.235 4.340 0.006 0.000 0.208 310 L C 2.317 179.054 176.870 -0.222 0.000 1.073 310 L CA 2.091 56.797 54.840 -0.223 0.000 0.745 310 L CB -0.745 41.085 42.059 -0.380 0.000 0.894 310 L HN 0.285 nan 8.230 nan 0.000 0.432 311 L N -1.415 119.650 121.223 -0.263 0.000 2.131 311 L HA -0.232 4.112 4.340 0.006 0.000 0.210 311 L C 2.380 179.173 176.870 -0.128 0.000 1.092 311 L CA 1.122 55.761 54.840 -0.335 0.000 0.759 311 L CB -0.396 41.371 42.059 -0.486 0.000 0.903 311 L HN 0.264 nan 8.230 nan 0.000 0.435 312 I N -0.457 120.052 120.570 -0.102 0.000 2.353 312 I HA -0.274 3.899 4.170 0.006 0.000 0.248 312 I C 2.342 178.374 176.117 -0.142 0.000 1.119 312 I CA 1.099 62.335 61.300 -0.107 0.000 1.417 312 I CB -0.142 37.746 38.000 -0.187 0.000 1.078 312 I HN 0.214 nan 8.210 nan 0.000 0.421 313 L N -0.194 120.943 121.223 -0.142 0.000 2.141 313 L HA -0.256 4.087 4.340 0.006 0.000 0.209 313 L C 2.785 179.599 176.870 -0.093 0.000 1.094 313 L CA 0.821 55.583 54.840 -0.130 0.000 0.763 313 L CB -0.568 41.417 42.059 -0.123 0.000 0.908 313 L HN 0.481 nan 8.230 nan 0.000 0.437 314 C N -0.051 119.200 119.300 -0.081 0.000 2.453 314 C HA -0.004 4.459 4.460 0.006 0.000 0.277 314 C C 2.169 177.166 174.990 0.012 0.000 1.262 314 C CA 1.128 60.123 59.018 -0.038 0.000 1.718 314 C CB -0.811 26.907 27.740 -0.037 0.000 2.031 314 C HN 0.816 nan 8.230 nan 0.000 0.480 315 G N -1.171 107.653 108.800 0.040 0.000 2.218 315 G HA2 0.264 4.227 3.960 0.006 0.000 0.216 315 G HA3 0.264 4.227 3.960 0.006 0.000 0.216 315 G C 0.748 175.699 174.900 0.085 0.000 0.994 315 G CA 0.478 45.605 45.100 0.045 0.000 0.637 315 G HN 2.010 nan 8.290 nan 0.000 0.505 316 G N -0.936 107.963 108.800 0.165 0.000 2.347 316 G HA2 0.500 4.464 3.960 0.006 0.000 0.321 316 G HA3 0.500 4.464 3.960 0.006 0.000 0.321 316 G C -1.302 173.526 174.900 -0.120 0.000 1.412 316 G CA 0.384 45.491 45.100 0.011 0.000 0.990 316 G HN 0.827 nan 8.290 nan 0.000 0.637 317 D N -0.305 119.794 120.400 -0.501 0.000 2.313 317 D HA 0.555 5.199 4.640 0.006 0.000 0.247 317 D C -0.020 176.197 176.300 -0.138 0.000 1.094 317 D CA 0.057 53.810 54.000 -0.412 0.000 0.925 317 D CB 0.871 41.314 40.800 -0.596 0.000 1.188 317 D HN 0.288 nan 8.370 nan 0.000 0.430 318 D N 0.000 120.375 120.400 -0.041 0.000 6.856 318 D HA 0.000 4.643 4.640 0.006 0.000 0.175 318 D CA 0.000 54.002 54.000 0.004 0.000 0.868 318 D CB 0.000 40.828 40.800 0.048 0.000 0.688 318 D HN 0.000 nan 8.370 nan 0.000 0.683