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 3h0p_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFAFVFPGQ GSQSVGXLAE XAANYPIVEE TFAEASAALG YDLWALTQQG DATA SEQUENCE PAEELNKTWQ TQPALLTASV ALWRVWQQQG GKXPALXAGH SLGEYSALVC DATA SEQUENCE AGVINFADAV RLVEXRGKFX QEAVPEGTGG XSAIIGLDDA SIAKACEESA DATA SEQUENCE EGQVVSPVNF NSPGQVVIAG HKEAVERAGA ACKAAGAKRA LPLPVSVPSH DATA SEQUENCE CALXKPAADK LAVELAKITF SAPTVPVVNN VDVKCETDAA AIRDALVRQL DATA SEQUENCE YNPVQWTKSV EFIAAQGVEH LYEVGPGKVL TGLTKRIVDT LTASALNEPA DATA SEQUENCE ALSAALTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.590 174.700 -0.184 0.000 1.109 2 T CA 0.000 61.978 62.100 -0.203 0.000 1.349 2 T CB 0.000 68.550 68.868 -0.531 0.000 0.612 3 Q N 0.361 120.128 119.800 -0.054 0.000 2.247 3 Q HA 0.320 4.660 4.340 0.000 0.000 0.204 3 Q C -0.166 175.910 176.000 0.127 0.000 0.872 3 Q CA 0.051 55.876 55.803 0.037 0.000 0.951 3 Q CB -0.057 28.743 28.738 0.103 0.000 1.099 3 Q HN 0.735 nan 8.270 nan 0.000 0.501 4 F N -1.351 118.657 119.950 0.096 0.000 2.579 4 F HA 0.888 5.415 4.527 0.000 0.000 0.324 4 F C -0.625 175.221 175.800 0.077 0.000 1.058 4 F CA -1.825 56.250 58.000 0.125 0.000 0.944 4 F CB 1.001 40.169 39.000 0.279 0.000 1.245 4 F HN -0.186 nan 8.300 nan 0.000 0.477 5 A N 1.829 124.837 122.820 0.313 0.000 2.384 5 A HA 0.824 5.144 4.320 0.000 0.000 0.312 5 A C -1.906 175.956 177.584 0.464 0.000 1.113 5 A CA -0.581 51.582 52.037 0.210 0.000 0.779 5 A CB 0.978 20.052 19.000 0.123 0.000 1.307 5 A HN 0.610 nan 8.150 nan 0.000 0.436 6 F N 1.083 121.139 119.950 0.176 0.000 2.427 6 F HA 0.518 5.046 4.527 0.000 0.000 0.346 6 F C 0.380 176.154 175.800 -0.045 0.000 1.120 6 F CA -1.260 56.744 58.000 0.006 0.000 1.033 6 F CB 1.768 40.708 39.000 -0.100 0.000 1.126 6 F HN 0.457 nan 8.300 nan 0.000 0.462 7 V N 1.198 121.108 119.914 -0.006 0.000 2.555 7 V HA 0.664 4.784 4.120 0.000 0.000 0.302 7 V C -1.097 174.863 176.094 -0.225 0.000 1.038 7 V CA -0.976 61.401 62.300 0.128 0.000 0.887 7 V CB 1.670 33.712 31.823 0.365 0.000 0.991 7 V HN 0.454 nan 8.190 nan 0.000 0.434 8 F N 5.673 125.692 119.950 0.116 0.000 2.426 8 F HA 0.687 5.215 4.527 0.000 0.000 0.348 8 F C -2.047 173.731 175.800 -0.037 0.000 1.124 8 F CA -2.263 55.754 58.000 0.028 0.000 1.008 8 F CB 2.296 41.319 39.000 0.038 0.000 1.139 8 F HN 0.414 nan 8.300 nan 0.000 0.452 9 P HA 0.348 nan 4.420 nan 0.000 0.276 9 P C -0.238 177.062 177.300 0.001 0.000 1.261 9 P CA -0.100 62.963 63.100 -0.062 0.000 0.800 9 P CB 1.663 33.308 31.700 -0.092 0.000 1.066 10 G N -0.326 108.434 108.800 -0.067 0.000 3.122 10 G HA2 0.333 4.293 3.960 0.000 0.000 0.180 10 G HA3 0.333 4.293 3.960 0.000 0.000 0.180 10 G C -0.590 174.289 174.900 -0.035 0.000 1.279 10 G CA -0.456 44.646 45.100 0.002 0.000 0.987 10 G HN 0.509 nan 8.290 nan 0.000 0.589 11 Q N -0.410 119.386 119.800 -0.007 0.000 2.304 11 Q HA 0.377 4.718 4.340 0.000 0.000 0.315 11 Q C 1.155 177.118 176.000 -0.061 0.000 1.075 11 Q CA 2.222 58.011 55.803 -0.022 0.000 0.988 11 Q CB 0.325 29.065 28.738 0.004 0.000 1.146 11 Q HN 1.692 nan 8.270 nan 0.000 0.383 12 G N 2.014 110.779 108.800 -0.058 0.000 2.238 12 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 12 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 12 G C 0.897 175.756 174.900 -0.069 0.000 0.996 12 G CA 0.270 45.329 45.100 -0.068 0.000 0.632 12 G HN 0.580 nan 8.290 nan 0.000 0.503 13 S N 1.327 116.987 115.700 -0.067 0.000 2.558 13 S HA 0.135 4.605 4.470 0.000 0.000 0.217 13 S C 1.282 175.863 174.600 -0.033 0.000 0.975 13 S CA 0.886 59.052 58.200 -0.057 0.000 0.912 13 S CB 0.061 63.224 63.200 -0.061 0.000 0.776 13 S HN 0.889 nan 8.310 nan 0.000 0.526 14 Q N 2.263 122.046 119.800 -0.029 0.000 2.368 14 Q HA 0.429 4.769 4.340 0.000 0.000 0.237 14 Q C -0.423 175.554 176.000 -0.037 0.000 0.987 14 Q CA -0.060 55.730 55.803 -0.021 0.000 0.896 14 Q CB 0.817 29.541 28.738 -0.022 0.000 1.241 14 Q HN 0.213 nan 8.270 nan 0.000 0.485 15 S N -0.641 115.033 115.700 -0.043 0.000 2.543 15 S HA 0.357 4.827 4.470 0.000 0.000 0.274 15 S C -0.774 173.778 174.600 -0.081 0.000 1.149 15 S CA -0.933 57.233 58.200 -0.057 0.000 0.866 15 S CB 0.890 64.061 63.200 -0.049 0.000 1.111 15 S HN 0.440 nan 8.310 nan 0.000 0.457 16 V N 2.738 122.597 119.914 -0.092 0.000 2.485 16 V HA 0.599 4.719 4.120 0.000 0.000 0.287 16 V C 1.332 177.346 176.094 -0.134 0.000 1.022 16 V CA 1.651 63.877 62.300 -0.123 0.000 1.067 16 V CB -0.306 31.451 31.823 -0.109 0.000 0.967 16 V HN 1.826 nan 8.190 nan 0.000 0.479 20 A N -0.609 122.285 122.820 0.124 0.000 1.883 20 A HA -0.063 4.257 4.320 0.000 0.000 0.217 20 A C 1.300 178.978 177.584 0.157 0.000 1.186 20 A CA 1.382 53.512 52.037 0.155 0.000 0.624 20 A CB -0.204 18.810 19.000 0.024 0.000 0.822 20 A HN 0.348 nan 8.150 nan 0.000 0.444 24 A N 0.620 123.467 122.820 0.044 0.000 2.066 24 A HA -0.057 4.263 4.320 0.000 0.000 0.218 24 A C 1.624 179.163 177.584 -0.075 0.000 1.157 24 A CA 1.930 53.965 52.037 -0.004 0.000 0.670 24 A CB -0.768 18.239 19.000 0.012 0.000 0.804 24 A HN 0.696 nan 8.150 nan 0.000 0.453 25 N N -2.222 116.410 118.700 -0.113 0.000 2.251 25 N HA -0.016 4.724 4.740 0.000 0.000 0.181 25 N C -0.759 174.426 175.510 -0.542 0.000 1.019 25 N CA 0.501 53.336 53.050 -0.359 0.000 0.862 25 N CB 0.107 38.357 38.487 -0.395 0.000 0.992 25 N HN 0.438 nan 8.380 nan 0.000 0.429 26 Y N -1.009 119.279 120.300 -0.020 0.000 2.331 26 Y HA 0.370 4.921 4.550 0.000 0.000 0.326 26 Y C -2.037 173.827 175.900 -0.060 0.000 1.020 26 Y CA -2.017 56.062 58.100 -0.034 0.000 1.136 26 Y CB 2.105 40.550 38.460 -0.024 0.000 1.157 26 Y HN 0.021 nan 8.280 nan 0.000 0.444 27 P HA -0.135 nan 4.420 nan 0.000 0.222 27 P C 1.616 178.903 177.300 -0.022 0.000 1.147 27 P CA 1.173 64.264 63.100 -0.015 0.000 0.790 27 P CB 0.459 32.150 31.700 -0.015 0.000 0.780 28 I N -1.066 119.518 120.570 0.023 0.000 2.614 28 I HA -0.177 3.993 4.170 0.000 0.000 0.258 28 I C 1.627 177.735 176.117 -0.014 0.000 1.189 28 I CA 0.861 62.157 61.300 -0.008 0.000 1.462 28 I CB 0.051 38.037 38.000 -0.024 0.000 1.092 28 I HN -0.199 nan 8.210 nan 0.000 0.442 29 V N 1.041 120.952 119.914 -0.005 0.000 2.237 29 V HA -0.293 3.827 4.120 0.000 0.000 0.245 29 V C 2.223 178.286 176.094 -0.053 0.000 1.046 29 V CA 2.224 64.533 62.300 0.014 0.000 1.007 29 V CB -0.749 31.071 31.823 -0.004 0.000 0.638 29 V HN 0.448 nan 8.190 nan 0.000 0.445 30 E N -0.312 119.685 120.200 -0.337 0.000 2.204 30 E HA -0.192 4.158 4.350 0.000 0.000 0.194 30 E C 2.193 178.719 176.600 -0.123 0.000 0.989 30 E CA 0.991 57.114 56.400 -0.462 0.000 0.824 30 E CB -0.092 29.185 29.700 -0.704 0.000 0.756 30 E HN 0.677 nan 8.360 nan 0.000 0.477 31 E N 0.078 120.238 120.200 -0.067 0.000 2.152 31 E HA -0.101 4.249 4.350 0.000 0.000 0.192 31 E C 1.904 178.530 176.600 0.042 0.000 0.983 31 E CA 1.068 57.462 56.400 -0.010 0.000 0.818 31 E CB 0.057 29.747 29.700 -0.017 0.000 0.758 31 E HN 0.163 nan 8.360 nan 0.000 0.467 32 T N 0.704 115.285 114.554 0.045 0.000 2.777 32 T HA -0.092 4.258 4.350 0.000 0.000 0.266 32 T C 1.494 176.268 174.700 0.123 0.000 1.040 32 T CA 0.852 62.974 62.100 0.036 0.000 1.141 32 T CB -0.305 68.510 68.868 -0.088 0.000 0.868 32 T HN 0.095 nan 8.240 nan 0.000 0.444 33 F N 1.609 121.605 119.950 0.077 0.000 2.216 33 F HA 0.002 4.529 4.527 0.000 0.000 0.300 33 F C 2.593 178.452 175.800 0.100 0.000 1.085 33 F CA 0.789 58.874 58.000 0.142 0.000 1.326 33 F CB -0.451 38.665 39.000 0.194 0.000 1.027 33 F HN 0.127 nan 8.300 nan 0.000 0.497 34 A N -0.068 122.874 122.820 0.204 0.000 1.933 34 A HA -0.191 4.129 4.320 0.000 0.000 0.218 34 A C 2.081 179.717 177.584 0.088 0.000 1.175 34 A CA 1.718 53.826 52.037 0.119 0.000 0.628 34 A CB -0.661 18.378 19.000 0.065 0.000 0.814 34 A HN 0.428 nan 8.150 nan 0.000 0.444 35 E N -0.145 120.124 120.200 0.115 0.000 2.077 35 E HA -0.124 4.226 4.350 0.000 0.000 0.193 35 E C 2.318 178.922 176.600 0.007 0.000 0.989 35 E CA 0.989 57.451 56.400 0.103 0.000 0.800 35 E CB -0.302 29.541 29.700 0.237 0.000 0.746 35 E HN 0.621 nan 8.360 nan 0.000 0.452 36 A N 1.055 123.883 122.820 0.012 0.000 1.902 36 A HA -0.166 4.154 4.320 0.000 0.000 0.217 36 A C 2.351 179.841 177.584 -0.158 0.000 1.181 36 A CA 1.562 53.494 52.037 -0.175 0.000 0.623 36 A CB -0.439 18.478 19.000 -0.138 0.000 0.818 36 A HN 0.112 nan 8.150 nan 0.000 0.443 37 S N -0.047 115.613 115.700 -0.068 0.000 2.382 37 S HA -0.067 4.403 4.470 0.000 0.000 0.228 37 S C 2.249 176.784 174.600 -0.107 0.000 1.027 37 S CA 1.196 59.327 58.200 -0.115 0.000 0.991 37 S CB -0.423 62.783 63.200 0.011 0.000 0.823 37 S HN 0.795 nan 8.310 nan 0.000 0.469 38 A N 1.344 124.131 122.820 -0.056 0.000 1.930 38 A HA 0.197 4.517 4.320 0.000 0.000 0.217 38 A C 2.316 179.861 177.584 -0.066 0.000 1.175 38 A CA 1.535 53.548 52.037 -0.040 0.000 0.627 38 A CB -0.897 18.094 19.000 -0.015 0.000 0.815 38 A HN 0.507 nan 8.150 nan 0.000 0.443 39 A N -0.498 122.257 122.820 -0.108 0.000 1.929 39 A HA 0.086 4.407 4.320 0.000 0.000 0.216 39 A C 2.101 179.613 177.584 -0.119 0.000 1.176 39 A CA 1.352 53.315 52.037 -0.123 0.000 0.628 39 A CB -0.425 18.459 19.000 -0.193 0.000 0.816 39 A HN 0.449 nan 8.150 nan 0.000 0.444 40 L N -1.918 119.200 121.223 -0.174 0.000 2.209 40 L HA 0.190 4.530 4.340 0.000 0.000 0.207 40 L C 1.809 178.632 176.870 -0.078 0.000 1.094 40 L CA 0.771 55.498 54.840 -0.188 0.000 0.790 40 L CB -0.150 41.616 42.059 -0.488 0.000 0.932 40 L HN 0.579 nan 8.230 nan 0.000 0.447 41 G N -0.646 108.106 108.800 -0.079 0.000 2.141 41 G HA2 -0.291 3.669 3.960 0.000 0.000 0.231 41 G HA3 -0.291 3.669 3.960 0.000 0.000 0.231 41 G C -0.082 174.906 174.900 0.146 0.000 0.984 41 G CA 0.155 45.281 45.100 0.043 0.000 0.660 41 G HN 0.427 nan 8.290 nan 0.000 0.525 42 Y N -2.076 118.255 120.300 0.052 0.000 2.638 42 Y HA 0.721 5.271 4.550 0.000 0.000 0.335 42 Y C -0.910 175.041 175.900 0.085 0.000 1.155 42 Y CA -1.804 56.333 58.100 0.062 0.000 1.046 42 Y CB 0.780 39.275 38.460 0.058 0.000 1.303 42 Y HN -0.018 nan 8.280 nan 0.000 0.460 43 D N 2.264 122.839 120.400 0.291 0.000 2.402 43 D HA 0.063 4.703 4.640 0.000 0.000 0.235 43 D C 0.525 177.002 176.300 0.295 0.000 1.226 43 D CA 0.104 54.236 54.000 0.220 0.000 0.918 43 D CB 1.114 42.034 40.800 0.200 0.000 1.043 43 D HN 0.752 nan 8.370 nan 0.000 0.506 44 L N 6.057 127.400 121.223 0.201 0.000 2.093 44 L HA -0.022 4.318 4.340 0.000 0.000 0.208 44 L C 1.951 179.043 176.870 0.371 0.000 1.085 44 L CA 1.419 56.447 54.840 0.313 0.000 0.755 44 L CB -0.548 41.666 42.059 0.258 0.000 0.904 44 L HN 0.583 nan 8.230 nan 0.000 0.435 45 W N 0.262 121.658 121.300 0.160 0.000 2.338 45 W HA -0.287 4.374 4.660 0.001 0.000 0.304 45 W C 2.164 178.627 176.519 -0.093 0.000 1.212 45 W CA 1.910 59.161 57.345 -0.156 0.000 1.264 45 W CB -0.168 29.190 29.460 -0.170 0.000 1.142 45 W HN 0.359 nan 8.180 nan 0.000 0.512 46 A N 0.852 123.696 122.820 0.041 0.000 1.902 46 A HA -0.247 4.073 4.320 0.000 0.000 0.217 46 A C 1.921 179.436 177.584 -0.116 0.000 1.181 46 A CA 1.799 53.798 52.037 -0.064 0.000 0.623 46 A CB -1.245 17.790 19.000 0.059 0.000 0.818 46 A HN 0.351 nan 8.150 nan 0.000 0.443 47 L N 0.688 121.904 121.223 -0.011 0.000 2.012 47 L HA -0.174 4.167 4.340 0.000 0.000 0.210 47 L C 2.763 179.559 176.870 -0.124 0.000 1.073 47 L CA 3.205 58.029 54.840 -0.026 0.000 0.748 47 L CB -1.250 40.862 42.059 0.088 0.000 0.891 47 L HN 0.587 nan 8.230 nan 0.000 0.431 48 T N -3.902 110.540 114.554 -0.186 0.000 2.833 48 T HA -0.168 4.182 4.350 0.000 0.000 0.269 48 T C 1.746 176.191 174.700 -0.425 0.000 1.054 48 T CA 1.283 63.209 62.100 -0.289 0.000 1.135 48 T CB -0.307 68.343 68.868 -0.363 0.000 0.869 48 T HN 0.430 nan 8.240 nan 0.000 0.466 49 Q N 0.647 120.106 119.800 -0.568 0.000 2.297 49 Q HA 0.200 4.540 4.340 0.000 0.000 0.203 49 Q C 2.254 178.083 176.000 -0.284 0.000 0.931 49 Q CA 0.970 56.463 55.803 -0.517 0.000 0.885 49 Q CB 0.018 28.335 28.738 -0.701 0.000 0.991 49 Q HN 0.712 nan 8.270 nan 0.000 0.498 50 Q N -0.593 119.074 119.800 -0.223 0.000 2.378 50 Q HA 0.251 4.591 4.340 0.000 0.000 0.216 50 Q C 0.755 176.687 176.000 -0.113 0.000 0.892 50 Q CA 0.385 56.105 55.803 -0.137 0.000 0.931 50 Q CB 0.954 29.632 28.738 -0.100 0.000 1.086 50 Q HN 0.338 nan 8.270 nan 0.000 0.528 51 G N 1.894 110.621 108.800 -0.123 0.000 2.550 51 G HA2 -0.281 3.679 3.960 0.000 0.000 0.277 51 G HA3 -0.281 3.679 3.960 0.000 0.000 0.277 51 G C -2.319 172.530 174.900 -0.086 0.000 1.190 51 G CA -0.254 44.785 45.100 -0.103 0.000 0.971 51 G HN 0.213 nan 8.290 nan 0.000 0.559 52 P HA 0.492 nan 4.420 nan 0.000 0.273 52 P C 1.073 178.323 177.300 -0.083 0.000 1.250 52 P CA 0.802 63.858 63.100 -0.074 0.000 0.793 52 P CB 0.269 31.933 31.700 -0.060 0.000 1.011 53 A N 0.979 123.753 122.820 -0.077 0.000 1.917 53 A HA -0.269 4.051 4.320 0.000 0.000 0.219 53 A C 1.961 179.491 177.584 -0.090 0.000 1.182 53 A CA 2.215 54.204 52.037 -0.081 0.000 0.633 53 A CB -1.479 17.481 19.000 -0.067 0.000 0.819 53 A HN 0.750 nan 8.150 nan 0.000 0.448 54 E N -0.546 119.605 120.200 -0.081 0.000 2.070 54 E HA -0.273 4.077 4.350 0.000 0.000 0.197 54 E C 1.585 178.109 176.600 -0.126 0.000 1.004 54 E CA 1.432 57.780 56.400 -0.086 0.000 0.805 54 E CB -0.425 29.237 29.700 -0.063 0.000 0.744 54 E HN 0.586 nan 8.360 nan 0.000 0.451 55 E N 0.726 120.849 120.200 -0.129 0.000 2.046 55 E HA -0.111 4.239 4.350 0.000 0.000 0.190 55 E C 2.187 178.655 176.600 -0.220 0.000 0.982 55 E CA 0.607 56.901 56.400 -0.176 0.000 0.800 55 E CB -0.349 29.267 29.700 -0.141 0.000 0.756 55 E HN 0.250 nan 8.360 nan 0.000 0.449 56 L N 1.992 123.118 121.223 -0.162 0.000 2.191 56 L HA -0.095 4.245 4.340 0.000 0.000 0.212 56 L C 1.265 178.033 176.870 -0.170 0.000 1.103 56 L CA 1.479 56.232 54.840 -0.145 0.000 0.769 56 L CB -0.433 41.563 42.059 -0.105 0.000 0.908 56 L HN -0.028 nan 8.230 nan 0.000 0.438 57 N N -0.226 118.368 118.700 -0.176 0.000 2.467 57 N HA -0.017 4.723 4.740 0.000 0.000 0.184 57 N C 0.082 175.442 175.510 -0.250 0.000 1.106 57 N CA 0.354 53.303 53.050 -0.168 0.000 0.892 57 N CB -0.086 38.329 38.487 -0.119 0.000 0.969 57 N HN 0.390 nan 8.380 nan 0.000 0.454 58 K N 0.643 120.794 120.400 -0.414 0.000 2.378 58 K HA 0.033 4.354 4.320 0.000 0.000 0.288 58 K C 1.190 177.334 176.600 -0.761 0.000 1.057 58 K CA 0.048 55.879 56.287 -0.759 0.000 0.971 58 K CB 0.917 32.652 32.500 -1.274 0.000 0.975 58 K HN -0.123 nan 8.250 nan 0.000 0.475 59 T N 2.825 117.124 114.554 -0.424 0.000 2.778 59 T HA -0.150 4.200 4.350 0.000 0.000 0.269 59 T C 1.228 175.876 174.700 -0.088 0.000 1.050 59 T CA 1.637 63.645 62.100 -0.154 0.000 1.137 59 T CB -0.091 68.791 68.868 0.023 0.000 0.860 59 T HN 0.776 nan 8.240 nan 0.000 0.468 60 W N 0.547 121.823 121.300 -0.040 0.000 2.825 60 W HA 0.204 4.864 4.660 0.000 0.000 0.243 60 W C 1.677 178.192 176.519 -0.007 0.000 1.293 60 W CA -0.011 57.302 57.345 -0.053 0.000 1.403 60 W CB -0.223 29.195 29.460 -0.070 0.000 1.134 60 W HN 0.286 nan 8.180 nan 0.000 0.666 61 Q N 0.018 119.591 119.800 -0.380 0.000 2.471 61 Q HA 0.001 4.341 4.340 0.000 0.000 0.241 61 Q C 1.993 177.936 176.000 -0.096 0.000 0.886 61 Q CA 1.262 56.954 55.803 -0.185 0.000 0.953 61 Q CB -0.075 28.462 28.738 -0.337 0.000 1.108 61 Q HN 0.181 nan 8.270 nan 0.000 0.575 62 T N 1.736 116.193 114.554 -0.163 0.000 2.746 62 T HA -0.175 4.175 4.350 0.000 0.000 0.267 62 T C 1.763 176.448 174.700 -0.025 0.000 1.039 62 T CA 1.302 63.352 62.100 -0.083 0.000 1.142 62 T CB -0.116 68.691 68.868 -0.101 0.000 0.866 62 T HN 0.245 nan 8.240 nan 0.000 0.444 63 Q N 0.346 120.128 119.800 -0.030 0.000 2.046 63 Q HA -0.053 4.288 4.340 0.000 0.000 0.200 63 Q C -0.451 175.546 176.000 -0.006 0.000 0.975 63 Q CA 1.304 57.096 55.803 -0.018 0.000 0.836 63 Q CB -0.931 27.779 28.738 -0.046 0.000 0.896 63 Q HN 0.454 nan 8.270 nan 0.000 0.428 64 P HA -0.085 nan 4.420 nan 0.000 0.219 64 P C 0.815 178.139 177.300 0.040 0.000 1.150 64 P CA 1.560 64.659 63.100 -0.002 0.000 0.814 64 P CB -0.030 31.666 31.700 -0.007 0.000 0.787 65 A N 0.258 123.135 122.820 0.094 0.000 1.883 65 A HA -0.158 4.162 4.320 0.000 0.000 0.217 65 A C 2.362 180.053 177.584 0.177 0.000 1.186 65 A CA 1.510 53.661 52.037 0.190 0.000 0.624 65 A CB -1.620 17.477 19.000 0.163 0.000 0.822 65 A HN 0.125 nan 8.150 nan 0.000 0.444 66 L N -1.336 119.953 121.223 0.109 0.000 2.072 66 L HA -0.107 4.233 4.340 0.000 0.000 0.205 66 L C 2.565 179.501 176.870 0.110 0.000 1.079 66 L CA 1.089 55.994 54.840 0.108 0.000 0.752 66 L CB -0.467 41.635 42.059 0.072 0.000 0.906 66 L HN 0.484 nan 8.230 nan 0.000 0.436 67 L N -0.494 120.780 121.223 0.085 0.000 2.012 67 L HA -0.221 4.119 4.340 0.000 0.000 0.210 67 L C 2.451 179.387 176.870 0.109 0.000 1.073 67 L CA 2.096 56.995 54.840 0.099 0.000 0.748 67 L CB -0.618 41.490 42.059 0.081 0.000 0.891 67 L HN 0.148 nan 8.230 nan 0.000 0.431 68 T N -0.170 114.411 114.554 0.045 0.000 2.746 68 T HA -0.146 4.204 4.350 0.000 0.000 0.267 68 T C 1.905 176.462 174.700 -0.239 0.000 1.039 68 T CA 1.281 63.306 62.100 -0.125 0.000 1.142 68 T CB -0.539 68.033 68.868 -0.493 0.000 0.866 68 T HN 0.551 nan 8.240 nan 0.000 0.444 69 A N 1.358 124.179 122.820 0.001 0.000 1.902 69 A HA -0.105 4.215 4.320 0.000 0.000 0.217 69 A C 2.615 180.309 177.584 0.183 0.000 1.181 69 A CA 2.019 54.219 52.037 0.272 0.000 0.623 69 A CB -0.862 18.358 19.000 0.368 0.000 0.818 69 A HN 0.448 nan 8.150 nan 0.000 0.443 70 S N -0.595 115.203 115.700 0.163 0.000 2.368 70 S HA -0.097 4.373 4.470 0.000 0.000 0.224 70 S C 1.854 176.585 174.600 0.219 0.000 1.029 70 S CA 1.297 59.628 58.200 0.218 0.000 0.988 70 S CB -0.370 63.049 63.200 0.365 0.000 0.838 70 S HN 0.323 nan 8.310 nan 0.000 0.462 71 V N 1.979 121.955 119.914 0.104 0.000 2.427 71 V HA -0.161 3.959 4.120 0.000 0.000 0.248 71 V C 2.597 178.697 176.094 0.011 0.000 1.051 71 V CA 1.557 63.869 62.300 0.020 0.000 1.048 71 V CB -1.116 30.543 31.823 -0.272 0.000 0.666 71 V HN 0.526 nan 8.190 nan 0.000 0.456 72 A N -0.132 122.674 122.820 -0.024 0.000 1.902 72 A HA -0.156 4.165 4.320 0.000 0.000 0.217 72 A C 2.196 179.823 177.584 0.072 0.000 1.181 72 A CA 1.730 53.779 52.037 0.020 0.000 0.623 72 A CB -0.504 18.583 19.000 0.146 0.000 0.818 72 A HN 0.499 nan 8.150 nan 0.000 0.443 73 L N -1.632 119.662 121.223 0.117 0.000 2.046 73 L HA -0.209 4.132 4.340 0.000 0.000 0.208 73 L C 2.637 179.587 176.870 0.133 0.000 1.077 73 L CA 1.539 56.430 54.840 0.085 0.000 0.747 73 L CB -0.578 41.505 42.059 0.040 0.000 0.896 73 L HN 0.815 nan 8.230 nan 0.000 0.432 74 W N 1.753 123.068 121.300 0.024 0.000 2.358 74 W HA -0.214 4.446 4.660 0.000 0.000 0.303 74 W C 2.422 179.013 176.519 0.121 0.000 1.208 74 W CA 1.302 58.718 57.345 0.118 0.000 1.274 74 W CB -0.118 29.442 29.460 0.167 0.000 1.138 74 W HN 0.107 nan 8.180 nan 0.000 0.515 75 R N -0.028 120.451 120.500 -0.035 0.000 2.092 75 R HA -0.139 4.202 4.340 0.000 0.000 0.231 75 R C 2.128 178.303 176.300 -0.209 0.000 1.119 75 R CA 1.639 57.621 56.100 -0.197 0.000 0.970 75 R CB -0.781 29.442 30.300 -0.129 0.000 0.864 75 R HN 0.107 nan 8.270 nan 0.000 0.440 76 V N 0.554 120.366 119.914 -0.171 0.000 2.295 76 V HA -0.278 3.843 4.120 0.000 0.000 0.246 76 V C 2.051 177.979 176.094 -0.277 0.000 1.049 76 V CA 1.612 63.712 62.300 -0.333 0.000 1.024 76 V CB -0.636 30.929 31.823 -0.429 0.000 0.648 76 V HN 0.553 nan 8.190 nan 0.000 0.447 77 W N 0.897 122.003 121.300 -0.323 0.000 2.318 77 W HA -0.270 4.390 4.660 0.000 0.000 0.313 77 W C 2.392 178.731 176.519 -0.301 0.000 1.221 77 W CA 2.250 59.442 57.345 -0.256 0.000 1.266 77 W CB -0.227 29.168 29.460 -0.108 0.000 1.150 77 W HN 0.353 nan 8.180 nan 0.000 0.496 78 Q N -0.181 119.435 119.800 -0.306 0.000 2.167 78 Q HA -0.280 4.061 4.340 0.000 0.000 0.202 78 Q C 2.276 178.090 176.000 -0.311 0.000 0.970 78 Q CA 1.593 57.156 55.803 -0.400 0.000 0.855 78 Q CB -0.583 27.846 28.738 -0.515 0.000 0.911 78 Q HN 0.475 nan 8.270 nan 0.000 0.438 79 Q N 0.443 120.075 119.800 -0.279 0.000 2.124 79 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 79 Q C 1.239 177.114 176.000 -0.208 0.000 0.977 79 Q CA 0.928 56.603 55.803 -0.214 0.000 0.850 79 Q CB 0.340 28.959 28.738 -0.197 0.000 0.901 79 Q HN 0.294 nan 8.270 nan 0.000 0.429 80 Q N -0.916 118.718 119.800 -0.277 0.000 2.247 80 Q HA 0.124 4.465 4.340 0.000 0.000 0.205 80 Q C 0.575 176.383 176.000 -0.321 0.000 0.896 80 Q CA 0.676 56.325 55.803 -0.257 0.000 0.950 80 Q CB 0.811 29.386 28.738 -0.272 0.000 1.054 80 Q HN 0.566 nan 8.270 nan 0.000 0.482 81 G N 0.802 109.407 108.800 -0.324 0.000 2.198 81 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 81 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 81 G C 0.513 175.157 174.900 -0.428 0.000 1.025 81 G CA 0.025 44.944 45.100 -0.301 0.000 0.769 81 G HN 0.540 nan 8.290 nan 0.000 0.507 82 G N -0.291 108.041 108.800 -0.780 0.000 2.432 82 G HA2 0.426 4.386 3.960 0.000 0.000 0.239 82 G HA3 0.426 4.386 3.960 0.000 0.000 0.239 82 G C 0.556 175.245 174.900 -0.352 0.000 1.291 82 G CA 0.297 44.645 45.100 -1.253 0.000 0.863 82 G HN 0.587 nan 8.290 nan 0.000 0.560 86 A N 0.379 122.960 122.820 -0.398 0.000 2.015 86 A HA 0.331 4.651 4.320 0.000 0.000 0.219 86 A C 0.842 178.361 177.584 -0.109 0.000 1.163 86 A CA 1.316 53.225 52.037 -0.213 0.000 0.646 86 A CB -0.246 18.640 19.000 -0.189 0.000 0.806 86 A HN 0.441 nan 8.150 nan 0.000 0.448 90 G N 0.018 109.093 108.800 0.459 0.000 2.619 90 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 90 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 90 G C -1.477 173.563 174.900 0.233 0.000 1.334 90 G CA -0.416 44.901 45.100 0.360 0.000 0.934 90 G HN 0.906 nan 8.290 nan 0.000 0.476 91 H N 1.289 120.296 119.070 -0.105 0.000 2.641 91 H HA 0.471 5.027 4.556 0.000 0.000 0.295 91 H C 1.061 176.362 175.328 -0.046 0.000 1.070 91 H CA 0.792 56.697 56.048 -0.237 0.000 1.257 91 H CB 1.100 30.491 29.762 -0.619 0.000 1.393 91 H HN 0.772 nan 8.280 nan 0.000 0.464 92 S N 3.306 119.042 115.700 0.059 0.000 4.157 92 S HA -0.368 4.102 4.470 0.000 0.000 0.542 92 S C 1.759 176.543 174.600 0.307 0.000 1.864 92 S CA 1.879 60.215 58.200 0.226 0.000 4.245 92 S CB -1.247 62.180 63.200 0.379 0.000 0.266 92 S HN 0.592 nan 8.310 nan 0.000 0.457 93 L N 3.051 124.439 121.223 0.275 0.000 2.127 93 L HA 0.151 4.491 4.340 0.000 0.000 0.211 93 L C 2.431 179.466 176.870 0.275 0.000 1.089 93 L CA 3.022 58.014 54.840 0.254 0.000 0.757 93 L CB -1.321 40.811 42.059 0.121 0.000 0.899 93 L HN 0.692 nan 8.230 nan 0.000 0.434 94 G N -1.198 107.724 108.800 0.204 0.000 2.462 94 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 94 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 94 G C 1.413 176.378 174.900 0.109 0.000 1.121 94 G CA 0.758 45.969 45.100 0.184 0.000 0.758 94 G HN 0.574 nan 8.290 nan 0.000 0.559 95 E N -0.482 119.778 120.200 0.099 0.000 2.153 95 E HA -0.124 4.226 4.350 0.000 0.000 0.194 95 E C 2.012 178.493 176.600 -0.198 0.000 0.988 95 E CA 0.721 57.085 56.400 -0.060 0.000 0.811 95 E CB -0.176 29.459 29.700 -0.109 0.000 0.746 95 E HN 0.668 nan 8.360 nan 0.000 0.466 96 Y N 0.895 121.158 120.300 -0.062 0.000 2.200 96 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 96 Y C 2.778 178.571 175.900 -0.178 0.000 1.137 96 Y CA 1.121 59.168 58.100 -0.087 0.000 1.163 96 Y CB -0.152 38.291 38.460 -0.029 0.000 0.988 96 Y HN -0.057 nan 8.280 nan 0.000 0.518 97 S N 0.067 115.726 115.700 -0.069 0.000 2.356 97 S HA -0.263 4.207 4.470 0.000 0.000 0.223 97 S C 2.362 176.515 174.600 -0.745 0.000 1.032 97 S CA 1.103 59.129 58.200 -0.290 0.000 1.005 97 S CB -0.786 62.304 63.200 -0.183 0.000 0.867 97 S HN 0.525 nan 8.310 nan 0.000 0.449 98 A N 1.673 123.916 122.820 -0.961 0.000 1.883 98 A HA -0.050 4.270 4.320 0.000 0.000 0.217 98 A C 2.141 179.395 177.584 -0.551 0.000 1.186 98 A CA 1.321 52.757 52.037 -1.003 0.000 0.624 98 A CB -0.869 17.843 19.000 -0.481 0.000 0.822 98 A HN 0.456 nan 8.150 nan 0.000 0.444 99 L N -0.537 120.458 121.223 -0.380 0.000 2.131 99 L HA -0.162 4.178 4.340 0.000 0.000 0.210 99 L C 2.465 179.170 176.870 -0.276 0.000 1.092 99 L CA 0.902 55.562 54.840 -0.301 0.000 0.759 99 L CB -0.495 41.379 42.059 -0.308 0.000 0.903 99 L HN 0.266 nan 8.230 nan 0.000 0.435 100 V N -1.168 118.595 119.914 -0.253 0.000 2.323 100 V HA -0.264 3.856 4.120 0.000 0.000 0.244 100 V C 2.525 178.493 176.094 -0.211 0.000 1.041 100 V CA 1.693 63.901 62.300 -0.152 0.000 1.025 100 V CB -0.311 31.497 31.823 -0.024 0.000 0.656 100 V HN 0.540 nan 8.190 nan 0.000 0.451 101 C N 0.576 119.612 119.300 -0.439 0.000 2.425 101 C HA -0.024 4.437 4.460 0.000 0.000 0.277 101 C C 2.937 177.607 174.990 -0.534 0.000 1.280 101 C CA 0.600 59.140 59.018 -0.796 0.000 1.744 101 C CB -1.362 25.558 27.740 -1.367 0.000 1.989 101 C HN 0.596 nan 8.230 nan 0.000 0.491 102 A N -0.252 122.333 122.820 -0.391 0.000 2.239 102 A HA 0.370 4.691 4.320 0.000 0.000 0.209 102 A C 1.847 179.377 177.584 -0.089 0.000 1.171 102 A CA 1.328 53.242 52.037 -0.206 0.000 0.768 102 A CB -0.907 17.982 19.000 -0.184 0.000 0.790 102 A HN 1.325 nan 8.150 nan 0.000 0.478 103 G N -2.055 106.699 108.800 -0.078 0.000 2.147 103 G HA2 -0.250 3.711 3.960 0.000 0.000 0.244 103 G HA3 -0.250 3.711 3.960 0.000 0.000 0.244 103 G C 0.775 175.638 174.900 -0.061 0.000 1.005 103 G CA 0.478 45.564 45.100 -0.022 0.000 0.713 103 G HN 0.615 nan 8.290 nan 0.000 0.515 104 V N -0.263 119.570 119.914 -0.134 0.000 2.500 104 V HA 0.306 4.427 4.120 0.000 0.000 0.243 104 V C 1.506 177.413 176.094 -0.311 0.000 1.039 104 V CA 1.651 63.835 62.300 -0.194 0.000 1.053 104 V CB 0.032 31.705 31.823 -0.250 0.000 0.695 104 V HN 0.464 nan 8.190 nan 0.000 0.463 105 I N 0.713 121.085 120.570 -0.330 0.000 2.474 105 I HA 0.270 4.440 4.170 0.000 0.000 0.294 105 I C 0.076 176.129 176.117 -0.106 0.000 1.005 105 I CA -0.333 60.776 61.300 -0.320 0.000 1.113 105 I CB 1.527 39.297 38.000 -0.384 0.000 1.289 105 I HN 0.174 nan 8.210 nan 0.000 0.436 106 N N 4.115 122.787 118.700 -0.046 0.000 2.454 106 N HA -0.071 4.670 4.740 0.000 0.000 0.260 106 N C 0.818 176.375 175.510 0.078 0.000 1.218 106 N CA 0.108 53.177 53.050 0.031 0.000 0.904 106 N CB 0.781 39.283 38.487 0.026 0.000 1.065 106 N HN 0.567 nan 8.380 nan 0.000 0.462 107 F N 4.833 124.766 119.950 -0.029 0.000 2.043 107 F HA -0.229 4.298 4.527 0.000 0.000 0.297 107 F C 2.232 178.012 175.800 -0.033 0.000 1.121 107 F CA 2.158 60.140 58.000 -0.030 0.000 1.199 107 F CB -0.914 38.077 39.000 -0.015 0.000 0.968 107 F HN 0.678 nan 8.300 nan 0.000 0.478 108 A N 0.100 122.751 122.820 -0.282 0.000 1.892 108 A HA -0.245 4.075 4.320 0.000 0.000 0.218 108 A C 2.049 179.494 177.584 -0.232 0.000 1.188 108 A CA 2.119 53.938 52.037 -0.365 0.000 0.631 108 A CB -1.222 17.675 19.000 -0.171 0.000 0.822 108 A HN 0.520 nan 8.150 nan 0.000 0.447 109 D N -0.038 120.296 120.400 -0.109 0.000 2.123 109 D HA -0.102 4.538 4.640 0.000 0.000 0.196 109 D C 2.209 178.471 176.300 -0.063 0.000 0.992 109 D CA 1.622 55.589 54.000 -0.055 0.000 0.833 109 D CB -0.441 40.358 40.800 -0.001 0.000 0.954 109 D HN 0.455 nan 8.370 nan 0.000 0.455 110 A N 0.447 123.222 122.820 -0.075 0.000 1.930 110 A HA -0.105 4.216 4.320 0.000 0.000 0.217 110 A C 2.531 180.043 177.584 -0.120 0.000 1.175 110 A CA 0.979 52.993 52.037 -0.039 0.000 0.627 110 A CB -0.582 18.435 19.000 0.029 0.000 0.815 110 A HN 0.148 nan 8.150 nan 0.000 0.443 111 V N -0.005 119.758 119.914 -0.253 0.000 2.358 111 V HA -0.244 3.877 4.120 0.000 0.000 0.246 111 V C 2.630 178.617 176.094 -0.178 0.000 1.047 111 V CA 2.181 64.319 62.300 -0.271 0.000 1.035 111 V CB -0.759 30.783 31.823 -0.468 0.000 0.658 111 V HN 0.526 nan 8.190 nan 0.000 0.452 112 R N -0.735 119.671 120.500 -0.158 0.000 2.092 112 R HA -0.104 4.237 4.340 0.000 0.000 0.231 112 R C 2.199 178.441 176.300 -0.098 0.000 1.119 112 R CA 1.143 57.179 56.100 -0.106 0.000 0.970 112 R CB -0.466 29.786 30.300 -0.080 0.000 0.864 112 R HN 0.329 nan 8.270 nan 0.000 0.440 113 L N 0.995 122.166 121.223 -0.086 0.000 2.017 113 L HA -0.142 4.198 4.340 0.000 0.000 0.208 113 L C 2.288 179.048 176.870 -0.183 0.000 1.073 113 L CA 1.613 56.405 54.840 -0.080 0.000 0.745 113 L CB -0.456 41.605 42.059 0.004 0.000 0.894 113 L HN 0.075 nan 8.230 nan 0.000 0.432 114 V N -2.615 117.163 119.914 -0.227 0.000 2.667 114 V HA -0.092 4.028 4.120 0.000 0.000 0.252 114 V C 1.471 177.462 176.094 -0.172 0.000 1.065 114 V CA 0.788 62.916 62.300 -0.287 0.000 1.083 114 V CB -1.001 30.645 31.823 -0.296 0.000 0.692 114 V HN 0.536 nan 8.190 nan 0.000 0.468 118 G N 1.696 110.447 108.800 -0.082 0.000 2.418 118 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 118 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 118 G C 1.113 176.079 174.900 0.110 0.000 1.158 118 G CA 0.997 46.144 45.100 0.078 0.000 0.771 118 G HN 0.227 nan 8.290 nan 0.000 0.545 119 K N -0.579 119.785 120.400 -0.061 0.000 2.026 119 K HA 0.008 4.328 4.320 0.000 0.000 0.208 119 K C 0.863 177.437 176.600 -0.044 0.000 1.048 119 K CA 0.408 56.576 56.287 -0.198 0.000 0.929 119 K CB -0.207 32.074 32.500 -0.365 0.000 0.713 119 K HN 0.244 nan 8.250 nan 0.000 0.439 123 E N -0.253 119.967 120.200 0.033 0.000 2.474 123 E HA 0.368 4.718 4.350 0.000 0.000 0.195 123 E C 1.370 177.979 176.600 0.014 0.000 1.039 123 E CA 0.554 56.962 56.400 0.013 0.000 0.881 123 E CB 0.393 30.099 29.700 0.009 0.000 0.970 123 E HN 0.288 nan 8.360 nan 0.000 0.486 124 A N 1.913 124.748 122.820 0.024 0.000 1.884 124 A HA -0.105 4.215 4.320 0.000 0.000 0.219 124 A C 1.476 179.052 177.584 -0.013 0.000 1.197 124 A CA 1.896 53.934 52.037 0.003 0.000 0.637 124 A CB -0.771 18.231 19.000 0.004 0.000 0.827 124 A HN 0.371 nan 8.150 nan 0.000 0.450 125 V N -5.324 114.583 119.914 -0.011 0.000 3.001 125 V HA 0.660 4.780 4.120 0.000 0.000 0.314 125 V C -3.118 172.976 176.094 0.001 0.000 1.099 125 V CA -2.996 59.296 62.300 -0.013 0.000 0.989 125 V CB 1.169 32.969 31.823 -0.039 0.000 1.040 125 V HN 0.107 nan 8.190 nan 0.000 0.434 126 P HA 0.114 nan 4.420 nan 0.000 0.266 126 P C -0.265 177.045 177.300 0.017 0.000 1.193 126 P CA 0.216 63.323 63.100 0.012 0.000 0.770 126 P CB 0.212 31.924 31.700 0.019 0.000 0.836 127 E N 1.474 121.685 120.200 0.018 0.000 2.502 127 E HA 0.067 4.418 4.350 0.000 0.000 0.261 127 E C 1.604 178.219 176.600 0.025 0.000 0.974 127 E CA 1.442 57.857 56.400 0.025 0.000 0.936 127 E CB -0.301 29.414 29.700 0.026 0.000 0.926 127 E HN 0.807 nan 8.360 nan 0.000 0.459 128 G N 2.759 111.575 108.800 0.027 0.000 2.189 128 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 128 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 128 G C 1.003 175.922 174.900 0.031 0.000 0.975 128 G CA 1.134 46.250 45.100 0.026 0.000 0.644 128 G HN 0.604 nan 8.290 nan 0.000 0.537 129 T N -1.760 112.814 114.554 0.034 0.000 3.100 129 T HA 0.508 4.858 4.350 0.000 0.000 0.253 129 T C 1.278 176.006 174.700 0.047 0.000 1.118 129 T CA 1.225 63.359 62.100 0.057 0.000 1.058 129 T CB 0.785 69.699 68.868 0.076 0.000 0.953 129 T HN 1.400 nan 8.240 nan 0.000 0.515 130 G N -0.857 107.949 108.800 0.010 0.000 2.537 130 G HA2 0.704 4.664 3.960 0.000 0.000 0.323 130 G HA3 0.704 4.664 3.960 0.000 0.000 0.323 130 G C -0.498 174.407 174.900 0.008 0.000 1.207 130 G CA -0.558 44.533 45.100 -0.015 0.000 0.976 130 G HN 0.578 nan 8.290 nan 0.000 0.487 134 A N 4.849 127.663 122.820 -0.010 0.000 2.309 134 A HA 0.651 4.972 4.320 0.000 0.000 0.290 134 A C -0.188 177.392 177.584 -0.006 0.000 1.206 134 A CA -0.384 51.646 52.037 -0.012 0.000 0.850 134 A CB -0.014 18.980 19.000 -0.010 0.000 1.118 134 A HN 0.688 nan 8.150 nan 0.000 0.523 135 I N 4.559 125.124 120.570 -0.008 0.000 2.312 135 I HA 0.271 4.442 4.170 0.000 0.000 0.290 135 I C -0.318 175.806 176.117 0.012 0.000 1.008 135 I CA -0.573 60.729 61.300 0.003 0.000 1.226 135 I CB 0.845 38.847 38.000 0.002 0.000 1.371 135 I HN 0.366 nan 8.210 nan 0.000 0.468 136 I N 4.394 124.973 120.570 0.015 0.000 2.377 136 I HA 0.407 4.577 4.170 0.000 0.000 0.293 136 I C 1.092 177.223 176.117 0.024 0.000 0.987 136 I CA -0.514 60.798 61.300 0.020 0.000 1.185 136 I CB 0.957 38.966 38.000 0.016 0.000 1.341 136 I HN 0.837 nan 8.210 nan 0.000 0.455 137 G N 4.646 113.464 108.800 0.030 0.000 2.225 137 G HA2 -0.194 3.766 3.960 0.000 0.000 0.264 137 G HA3 -0.194 3.766 3.960 0.000 0.000 0.264 137 G C -0.661 174.258 174.900 0.032 0.000 1.060 137 G CA -0.055 45.063 45.100 0.030 0.000 0.833 137 G HN 0.529 nan 8.290 nan 0.000 0.498 138 L N 0.897 122.144 121.223 0.039 0.000 2.445 138 L HA 0.605 4.945 4.340 0.000 0.000 0.262 138 L C 0.107 177.010 176.870 0.056 0.000 0.974 138 L CA -1.036 53.829 54.840 0.041 0.000 0.822 138 L CB 1.567 43.648 42.059 0.037 0.000 1.339 138 L HN 0.309 nan 8.230 nan 0.000 0.409 139 D N 1.707 122.139 120.400 0.054 0.000 2.368 139 D HA -0.034 4.606 4.640 0.000 0.000 0.240 139 D C -0.158 176.196 176.300 0.089 0.000 1.169 139 D CA -0.201 53.838 54.000 0.065 0.000 0.906 139 D CB 1.015 41.843 40.800 0.047 0.000 1.187 139 D HN 0.540 nan 8.370 nan 0.000 0.435 140 D N 1.298 121.769 120.400 0.118 0.000 2.149 140 D HA -0.159 4.481 4.640 0.000 0.000 0.198 140 D C 1.979 178.358 176.300 0.131 0.000 0.990 140 D CA 2.042 56.151 54.000 0.181 0.000 0.839 140 D CB -0.538 40.370 40.800 0.180 0.000 0.948 140 D HN 0.622 nan 8.370 nan 0.000 0.460 141 A N 0.600 123.468 122.820 0.079 0.000 1.877 141 A HA -0.172 4.148 4.320 0.000 0.000 0.216 141 A C 2.452 180.071 177.584 0.059 0.000 1.186 141 A CA 2.028 54.102 52.037 0.060 0.000 0.620 141 A CB -0.641 18.382 19.000 0.038 0.000 0.822 141 A HN 0.191 nan 8.150 nan 0.000 0.443 142 S N -0.132 115.600 115.700 0.054 0.000 2.368 142 S HA -0.100 4.370 4.470 0.000 0.000 0.225 142 S C 1.798 176.428 174.600 0.050 0.000 1.030 142 S CA 1.439 59.666 58.200 0.045 0.000 0.999 142 S CB -0.506 62.718 63.200 0.039 0.000 0.844 142 S HN 0.531 nan 8.310 nan 0.000 0.459 143 I N 1.757 122.365 120.570 0.063 0.000 2.226 143 I HA -0.225 3.946 4.170 0.000 0.000 0.245 143 I C 2.724 178.878 176.117 0.062 0.000 1.100 143 I CA 1.137 62.472 61.300 0.058 0.000 1.374 143 I CB -0.516 37.523 38.000 0.066 0.000 1.057 143 I HN 0.273 nan 8.210 nan 0.000 0.413 144 A N 0.747 123.618 122.820 0.084 0.000 1.902 144 A HA -0.267 4.053 4.320 0.000 0.000 0.217 144 A C 2.396 180.016 177.584 0.059 0.000 1.181 144 A CA 1.999 54.086 52.037 0.083 0.000 0.623 144 A CB -0.522 18.538 19.000 0.100 0.000 0.818 144 A HN 0.385 nan 8.150 nan 0.000 0.443 145 K N -0.322 120.108 120.400 0.050 0.000 2.057 145 K HA -0.035 4.285 4.320 0.000 0.000 0.206 145 K C 2.140 178.761 176.600 0.034 0.000 1.050 145 K CA 1.184 57.495 56.287 0.039 0.000 0.935 145 K CB -0.347 32.173 32.500 0.034 0.000 0.715 145 K HN 0.331 nan 8.250 nan 0.000 0.439 146 A N 0.923 123.764 122.820 0.034 0.000 1.902 146 A HA -0.180 4.140 4.320 0.000 0.000 0.217 146 A C 2.428 180.030 177.584 0.030 0.000 1.181 146 A CA 1.708 53.762 52.037 0.029 0.000 0.623 146 A CB -1.064 17.952 19.000 0.028 0.000 0.818 146 A HN 0.577 nan 8.150 nan 0.000 0.443 147 C N -0.682 118.639 119.300 0.035 0.000 2.429 147 C HA -0.095 4.365 4.460 0.000 0.000 0.277 147 C C 2.662 177.675 174.990 0.037 0.000 1.262 147 C CA 1.199 60.238 59.018 0.036 0.000 1.733 147 C CB -1.345 26.419 27.740 0.040 0.000 2.010 147 C HN 0.692 nan 8.230 nan 0.000 0.483 148 E N 0.624 120.846 120.200 0.038 0.000 2.077 148 E HA -0.199 4.151 4.350 0.000 0.000 0.193 148 E C 2.007 178.624 176.600 0.028 0.000 0.989 148 E CA 1.134 57.555 56.400 0.035 0.000 0.800 148 E CB -0.217 29.504 29.700 0.035 0.000 0.746 148 E HN 0.682 nan 8.360 nan 0.000 0.452 149 E N 0.178 120.394 120.200 0.026 0.000 2.204 149 E HA -0.073 4.277 4.350 0.000 0.000 0.194 149 E C 1.733 178.344 176.600 0.019 0.000 0.989 149 E CA 0.802 57.215 56.400 0.021 0.000 0.824 149 E CB 0.155 29.866 29.700 0.019 0.000 0.756 149 E HN 0.036 nan 8.360 nan 0.000 0.477 150 S N 0.172 115.886 115.700 0.022 0.000 2.517 150 S HA 0.151 4.622 4.470 0.000 0.000 0.214 150 S C 1.858 176.472 174.600 0.023 0.000 0.991 150 S CA 0.304 58.517 58.200 0.021 0.000 0.906 150 S CB 0.472 63.686 63.200 0.023 0.000 0.789 150 S HN 0.305 nan 8.310 nan 0.000 0.513 151 A N 2.051 124.888 122.820 0.028 0.000 1.865 151 A HA -0.140 4.181 4.320 0.000 0.000 0.217 151 A C 0.914 178.507 177.584 0.014 0.000 1.191 151 A CA 1.400 53.456 52.037 0.033 0.000 0.623 151 A CB -0.587 18.437 19.000 0.040 0.000 0.826 151 A HN 0.531 nan 8.150 nan 0.000 0.444 152 E N -2.571 117.634 120.200 0.007 0.000 2.328 152 E HA -0.240 4.111 4.350 0.000 0.000 0.233 152 E C 0.814 177.402 176.600 -0.020 0.000 1.219 152 E CA 0.422 56.818 56.400 -0.006 0.000 0.717 152 E CB -2.069 27.625 29.700 -0.010 0.000 1.210 152 E HN 1.601 nan 8.360 nan 0.000 0.381 153 G N -0.817 107.976 108.800 -0.011 0.000 2.241 153 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 153 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 153 G C 0.329 175.209 174.900 -0.034 0.000 0.998 153 G CA 0.538 45.625 45.100 -0.021 0.000 0.621 153 G HN 0.337 nan 8.290 nan 0.000 0.519 154 Q N -0.554 119.222 119.800 -0.041 0.000 2.162 154 Q HA 0.653 4.993 4.340 0.000 0.000 0.197 154 Q C -0.033 176.064 176.000 0.161 0.000 1.013 154 Q CA -0.647 55.137 55.803 -0.032 0.000 1.040 154 Q CB 1.815 30.477 28.738 -0.128 0.000 1.114 154 Q HN 0.172 nan 8.270 nan 0.000 0.547 155 V N 1.118 121.275 119.914 0.405 0.000 2.407 155 V HA 0.457 4.577 4.120 0.000 0.000 0.278 155 V C -0.620 175.564 176.094 0.150 0.000 1.037 155 V CA -0.320 62.108 62.300 0.213 0.000 0.900 155 V CB 1.372 33.264 31.823 0.116 0.000 0.983 155 V HN 0.437 nan 8.190 nan 0.000 0.459 156 V N 5.173 125.142 119.914 0.092 0.000 2.775 156 V HA 0.804 4.924 4.120 0.000 0.000 0.295 156 V C -0.659 175.466 176.094 0.051 0.000 1.226 156 V CA 0.411 62.749 62.300 0.064 0.000 0.934 156 V CB 2.280 34.139 31.823 0.061 0.000 1.056 156 V HN 1.165 nan 8.190 nan 0.000 0.436 157 S N 6.153 121.876 115.700 0.038 0.000 2.588 157 S HA 0.801 5.271 4.470 0.000 0.000 0.269 157 S C -3.434 171.162 174.600 -0.006 0.000 1.157 157 S CA -1.405 56.816 58.200 0.035 0.000 0.824 157 S CB 2.277 65.513 63.200 0.060 0.000 1.126 157 S HN 0.560 nan 8.310 nan 0.000 0.464 158 P HA 0.233 nan 4.420 nan 0.000 0.267 158 P C 0.823 177.989 177.300 -0.224 0.000 1.205 158 P CA -0.251 62.722 63.100 -0.212 0.000 0.765 158 P CB 0.792 32.328 31.700 -0.273 0.000 0.828 159 V N -0.026 119.739 119.914 -0.248 0.000 3.539 159 V HA 0.403 4.524 4.120 0.000 0.000 0.262 159 V C -0.119 175.881 176.094 -0.156 0.000 1.381 159 V CA 0.509 62.747 62.300 -0.104 0.000 1.060 159 V CB -0.029 31.817 31.823 0.038 0.000 0.842 159 V HN 0.240 nan 8.190 nan 0.000 0.445 160 N N 0.996 119.544 118.700 -0.253 0.000 2.519 160 N HA 0.507 5.247 4.740 0.000 0.000 0.286 160 N C -1.634 173.765 175.510 -0.187 0.000 1.079 160 N CA -0.259 52.715 53.050 -0.127 0.000 0.878 160 N CB 1.326 39.834 38.487 0.035 0.000 1.375 160 N HN 0.297 nan 8.380 nan 0.000 0.514 161 F N 1.755 121.753 119.950 0.079 0.000 2.406 161 F HA 0.329 4.856 4.527 0.000 0.000 0.358 161 F C 1.531 177.442 175.800 0.184 0.000 1.161 161 F CA -0.568 57.492 58.000 0.100 0.000 1.185 161 F CB 0.337 39.376 39.000 0.066 0.000 1.421 161 F HN 0.286 nan 8.300 nan 0.000 0.576 162 N N 0.701 119.577 118.700 0.293 0.000 2.251 162 N HA -0.023 4.717 4.740 0.000 0.000 0.181 162 N C 0.465 176.169 175.510 0.324 0.000 1.019 162 N CA 0.786 54.031 53.050 0.325 0.000 0.862 162 N CB 0.208 38.800 38.487 0.175 0.000 0.992 162 N HN 0.523 nan 8.380 nan 0.000 0.429 163 S N -1.245 114.589 115.700 0.224 0.000 2.611 163 S HA 0.516 4.986 4.470 0.000 0.000 0.268 163 S C -3.188 171.497 174.600 0.142 0.000 1.156 163 S CA -1.289 57.016 58.200 0.174 0.000 0.817 163 S CB 1.847 65.129 63.200 0.137 0.000 1.122 163 S HN -0.238 nan 8.310 nan 0.000 0.466 164 P HA 0.379 nan 4.420 nan 0.000 0.267 164 P C 1.016 178.363 177.300 0.079 0.000 1.209 164 P CA 1.586 64.740 63.100 0.089 0.000 0.763 164 P CB 0.203 31.939 31.700 0.059 0.000 0.816 165 G N 2.353 111.202 108.800 0.081 0.000 2.175 165 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 165 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 165 G C -0.112 174.823 174.900 0.059 0.000 0.982 165 G CA -0.327 44.810 45.100 0.062 0.000 0.641 165 G HN 0.591 nan 8.290 nan 0.000 0.527 166 Q N -0.098 119.747 119.800 0.075 0.000 2.414 166 Q HA 0.565 4.906 4.340 0.000 0.000 0.256 166 Q C -1.114 174.923 176.000 0.062 0.000 0.974 166 Q CA -0.521 55.318 55.803 0.059 0.000 0.723 166 Q CB 2.842 31.616 28.738 0.060 0.000 1.281 166 Q HN 0.214 nan 8.270 nan 0.000 0.470 167 V N 2.369 122.295 119.914 0.019 0.000 2.577 167 V HA 0.412 4.532 4.120 0.000 0.000 0.303 167 V C -0.166 175.874 176.094 -0.089 0.000 1.042 167 V CA -0.825 61.440 62.300 -0.058 0.000 0.872 167 V CB 2.131 33.911 31.823 -0.072 0.000 0.998 167 V HN 0.445 nan 8.190 nan 0.000 0.423 168 V N 6.174 126.016 119.914 -0.120 0.000 2.465 168 V HA 0.505 4.625 4.120 0.000 0.000 0.279 168 V C 0.140 176.163 176.094 -0.118 0.000 1.045 168 V CA -0.309 61.941 62.300 -0.083 0.000 0.938 168 V CB 1.409 33.208 31.823 -0.040 0.000 0.986 168 V HN 0.793 nan 8.190 nan 0.000 0.467 169 I N 2.165 122.693 120.570 -0.069 0.000 2.822 169 I HA 1.037 5.207 4.170 0.000 0.000 0.312 169 I C -0.114 175.992 176.117 -0.019 0.000 1.011 169 I CA -0.675 60.591 61.300 -0.055 0.000 1.105 169 I CB 2.058 40.038 38.000 -0.033 0.000 1.291 169 I HN 0.647 nan 8.210 nan 0.000 0.474 170 A N 2.163 124.981 122.820 -0.004 0.000 2.610 170 A HA 0.988 5.309 4.320 0.000 0.000 0.291 170 A C -0.355 177.236 177.584 0.013 0.000 1.086 170 A CA -0.025 52.018 52.037 0.009 0.000 0.677 170 A CB 1.239 20.251 19.000 0.020 0.000 1.278 170 A HN 1.651 nan 8.150 nan 0.000 0.414 171 G N -0.698 108.102 108.800 -0.000 0.000 2.373 171 G HA2 0.419 4.379 3.960 0.000 0.000 0.250 171 G HA3 0.419 4.379 3.960 0.000 0.000 0.250 171 G C -1.110 173.769 174.900 -0.036 0.000 1.304 171 G CA -0.573 44.515 45.100 -0.020 0.000 0.948 171 G HN 1.168 nan 8.290 nan 0.000 0.474 172 H N 0.734 119.814 119.070 0.017 0.000 3.001 172 H HA 0.282 4.838 4.556 0.000 0.000 0.334 172 H C 1.527 176.863 175.328 0.013 0.000 1.034 172 H CA 0.805 56.861 56.048 0.014 0.000 1.420 172 H CB 1.551 31.320 29.762 0.012 0.000 1.405 172 H HN 0.598 nan 8.280 nan 0.000 0.593 173 K N 2.520 122.996 120.400 0.127 0.000 2.044 173 K HA -0.226 4.095 4.320 0.000 0.000 0.210 173 K C 1.290 177.930 176.600 0.066 0.000 1.049 173 K CA 1.982 58.313 56.287 0.074 0.000 0.927 173 K CB 0.076 32.610 32.500 0.057 0.000 0.713 173 K HN 0.669 nan 8.250 nan 0.000 0.443 174 E N -0.378 119.866 120.200 0.072 0.000 2.072 174 E HA -0.066 4.284 4.350 0.000 0.000 0.191 174 E C 1.923 178.548 176.600 0.042 0.000 0.985 174 E CA 1.320 57.746 56.400 0.042 0.000 0.801 174 E CB -0.326 29.388 29.700 0.022 0.000 0.750 174 E HN 0.426 nan 8.360 nan 0.000 0.452 175 A N 0.600 123.458 122.820 0.063 0.000 1.930 175 A HA -0.127 4.193 4.320 0.000 0.000 0.217 175 A C 2.429 180.042 177.584 0.050 0.000 1.175 175 A CA 1.150 53.221 52.037 0.058 0.000 0.627 175 A CB -0.570 18.483 19.000 0.089 0.000 0.815 175 A HN 0.156 nan 8.150 nan 0.000 0.443 176 V N 0.149 120.095 119.914 0.053 0.000 2.427 176 V HA -0.171 3.950 4.120 0.000 0.000 0.248 176 V C 2.521 178.631 176.094 0.026 0.000 1.051 176 V CA 1.928 64.249 62.300 0.036 0.000 1.048 176 V CB -0.595 31.247 31.823 0.032 0.000 0.666 176 V HN 0.509 nan 8.190 nan 0.000 0.456 177 E N 0.293 120.510 120.200 0.027 0.000 2.072 177 E HA -0.177 4.174 4.350 0.000 0.000 0.191 177 E C 2.418 179.028 176.600 0.018 0.000 0.985 177 E CA 1.088 57.501 56.400 0.020 0.000 0.801 177 E CB -0.253 29.459 29.700 0.020 0.000 0.750 177 E HN 0.559 nan 8.360 nan 0.000 0.452 178 R N 0.474 120.986 120.500 0.020 0.000 2.096 178 R HA -0.052 4.289 4.340 0.000 0.000 0.235 178 R C 2.340 178.651 176.300 0.018 0.000 1.127 178 R CA 1.183 57.293 56.100 0.017 0.000 0.968 178 R CB -0.297 30.013 30.300 0.017 0.000 0.861 178 R HN 0.090 nan 8.270 nan 0.000 0.440 179 A N 0.733 123.566 122.820 0.021 0.000 1.898 179 A HA -0.046 4.274 4.320 0.000 0.000 0.216 179 A C 2.387 179.982 177.584 0.017 0.000 1.181 179 A CA 1.594 53.643 52.037 0.020 0.000 0.620 179 A CB -0.994 18.020 19.000 0.023 0.000 0.819 179 A HN 0.452 nan 8.150 nan 0.000 0.442 180 G N -0.421 108.387 108.800 0.015 0.000 2.422 180 G HA2 -0.005 3.956 3.960 0.000 0.000 0.218 180 G HA3 -0.005 3.956 3.960 0.000 0.000 0.218 180 G C 1.703 176.610 174.900 0.012 0.000 1.146 180 G CA 1.434 46.541 45.100 0.012 0.000 0.769 180 G HN 0.765 nan 8.290 nan 0.000 0.547 181 A N 1.141 123.969 122.820 0.013 0.000 1.898 181 A HA 0.329 4.649 4.320 0.000 0.000 0.216 181 A C 2.806 180.398 177.584 0.013 0.000 1.181 181 A CA 2.133 54.177 52.037 0.012 0.000 0.620 181 A CB -0.761 18.246 19.000 0.011 0.000 0.819 181 A HN 0.760 nan 8.150 nan 0.000 0.442 182 A N -1.110 121.719 122.820 0.015 0.000 1.969 182 A HA -0.136 4.184 4.320 0.000 0.000 0.218 182 A C 2.253 179.848 177.584 0.017 0.000 1.169 182 A CA 1.610 53.657 52.037 0.016 0.000 0.635 182 A CB -1.168 17.843 19.000 0.018 0.000 0.810 182 A HN 0.591 nan 8.150 nan 0.000 0.445 183 C N -0.514 118.796 119.300 0.018 0.000 2.446 183 C HA -0.047 4.413 4.460 0.000 0.000 0.277 183 C C 2.679 177.679 174.990 0.017 0.000 1.275 183 C CA 1.194 60.223 59.018 0.019 0.000 1.727 183 C CB -0.927 26.823 27.740 0.018 0.000 2.010 183 C HN 0.602 nan 8.230 nan 0.000 0.486 184 K N 1.216 121.625 120.400 0.015 0.000 2.097 184 K HA -0.065 4.255 4.320 0.000 0.000 0.205 184 K C 2.173 178.781 176.600 0.013 0.000 1.050 184 K CA 1.478 57.773 56.287 0.013 0.000 0.938 184 K CB -0.285 32.221 32.500 0.011 0.000 0.718 184 K HN 0.473 nan 8.250 nan 0.000 0.442 185 A N 1.272 124.099 122.820 0.013 0.000 2.015 185 A HA -0.007 4.313 4.320 0.000 0.000 0.219 185 A C 2.127 179.719 177.584 0.014 0.000 1.163 185 A CA 1.518 53.562 52.037 0.012 0.000 0.646 185 A CB -0.301 18.706 19.000 0.012 0.000 0.806 185 A HN 0.299 nan 8.150 nan 0.000 0.448 186 A N -2.062 120.767 122.820 0.016 0.000 2.275 186 A HA 0.451 4.771 4.320 0.000 0.000 0.212 186 A C 1.544 179.139 177.584 0.018 0.000 1.201 186 A CA 1.127 53.175 52.037 0.018 0.000 0.843 186 A CB -0.541 18.471 19.000 0.021 0.000 0.873 186 A HN 1.696 nan 8.150 nan 0.000 0.492 187 G N -2.173 106.637 108.800 0.017 0.000 2.205 187 G HA2 0.185 4.145 3.960 0.000 0.000 0.180 187 G HA3 0.185 4.145 3.960 0.000 0.000 0.180 187 G C 0.406 175.316 174.900 0.018 0.000 1.004 187 G CA -0.033 45.077 45.100 0.017 0.000 0.670 187 G HN 1.438 nan 8.290 nan 0.000 0.496 188 A N 0.449 123.280 122.820 0.019 0.000 2.498 188 A HA 0.617 4.938 4.320 0.000 0.000 0.239 188 A C 1.322 178.915 177.584 0.016 0.000 1.068 188 A CA 1.370 53.419 52.037 0.019 0.000 0.766 188 A CB 0.488 19.500 19.000 0.019 0.000 1.003 188 A HN 0.462 nan 8.150 nan 0.000 0.497 189 K N 0.540 120.950 120.400 0.016 0.000 2.062 189 K HA -0.038 4.282 4.320 0.000 0.000 0.205 189 K C 0.177 176.784 176.600 0.011 0.000 1.051 189 K CA 1.005 57.300 56.287 0.013 0.000 0.941 189 K CB 0.038 32.547 32.500 0.014 0.000 0.719 189 K HN 0.711 nan 8.250 nan 0.000 0.440 190 R N -1.264 119.243 120.500 0.011 0.000 2.680 190 R HA 0.400 4.741 4.340 0.000 0.000 0.269 190 R C -1.705 174.600 176.300 0.008 0.000 1.026 190 R CA -0.614 55.491 56.100 0.009 0.000 0.889 190 R CB 1.913 32.217 30.300 0.007 0.000 1.241 190 R HN 0.081 nan 8.270 nan 0.000 0.463 191 A N 2.930 125.754 122.820 0.007 0.000 2.409 191 A HA 0.570 4.890 4.320 0.000 0.000 0.300 191 A C -0.764 176.822 177.584 0.003 0.000 1.273 191 A CA -0.618 51.422 52.037 0.005 0.000 0.774 191 A CB 0.359 19.363 19.000 0.007 0.000 1.144 191 A HN 0.468 nan 8.150 nan 0.000 0.472 192 L N 3.685 124.909 121.223 0.001 0.000 2.276 192 L HA 0.385 4.725 4.340 0.000 0.000 0.286 192 L C -2.422 174.447 176.870 -0.002 0.000 1.024 192 L CA -1.985 52.854 54.840 -0.001 0.000 0.826 192 L CB 1.596 43.653 42.059 -0.003 0.000 1.211 192 L HN 0.373 nan 8.230 nan 0.000 0.422 193 P HA 0.147 nan 4.420 nan 0.000 0.269 193 P C -0.653 176.645 177.300 -0.004 0.000 1.209 193 P CA 0.063 63.163 63.100 -0.000 0.000 0.776 193 P CB 0.658 32.359 31.700 0.002 0.000 0.876 194 L N 5.042 126.263 121.223 -0.004 0.000 2.352 194 L HA 0.389 4.729 4.340 0.000 0.000 0.269 194 L C -0.737 176.128 176.870 -0.008 0.000 1.034 194 L CA -1.744 53.090 54.840 -0.008 0.000 0.806 194 L CB 0.968 43.022 42.059 -0.009 0.000 1.244 194 L HN 0.348 nan 8.230 nan 0.000 0.447 195 P HA -0.096 nan 4.420 nan 0.000 0.218 195 P C 0.222 177.517 177.300 -0.010 0.000 1.148 195 P CA 0.841 63.932 63.100 -0.014 0.000 0.822 195 P CB -0.211 31.475 31.700 -0.023 0.000 0.784 196 V N -0.751 119.159 119.914 -0.007 0.000 2.488 196 V HA 0.348 4.468 4.120 0.000 0.000 0.277 196 V C 1.343 177.443 176.094 0.009 0.000 1.046 196 V CA 0.210 62.511 62.300 0.001 0.000 0.986 196 V CB 0.762 32.587 31.823 0.004 0.000 0.989 196 V HN 0.114 nan 8.190 nan 0.000 0.475 197 S N 2.781 118.490 115.700 0.015 0.000 2.517 197 S HA 0.168 4.638 4.470 0.000 0.000 0.214 197 S C 0.567 175.177 174.600 0.017 0.000 0.991 197 S CA 0.059 58.269 58.200 0.016 0.000 0.906 197 S CB 0.060 63.272 63.200 0.019 0.000 0.789 197 S HN 0.716 nan 8.310 nan 0.000 0.513 198 V N 5.442 125.370 119.914 0.024 0.000 2.458 198 V HA 0.191 4.311 4.120 0.000 0.000 0.287 198 V C -2.013 174.087 176.094 0.010 0.000 1.009 198 V CA -1.125 61.188 62.300 0.022 0.000 1.091 198 V CB 0.173 32.019 31.823 0.039 0.000 0.960 198 V HN 0.382 nan 8.190 nan 0.000 0.476 199 P HA 0.147 nan 4.420 nan 0.000 0.244 199 P C 0.090 177.387 177.300 -0.006 0.000 1.769 199 P CA -0.132 62.962 63.100 -0.010 0.000 1.102 199 P CB 0.165 31.839 31.700 -0.044 0.000 1.937 200 S N 1.392 117.095 115.700 0.005 0.000 2.593 200 S HA 0.101 4.571 4.470 0.000 0.000 0.269 200 S C 0.644 175.259 174.600 0.024 0.000 1.334 200 S CA -0.139 58.029 58.200 -0.053 0.000 1.015 200 S CB -0.303 62.852 63.200 -0.075 0.000 0.912 200 S HN 0.543 nan 8.310 nan 0.000 0.541 201 H N -1.605 117.503 119.070 0.064 0.000 2.820 201 H HA -0.166 4.390 4.556 0.000 0.000 0.295 201 H C 0.520 175.885 175.328 0.061 0.000 1.187 201 H CA 0.944 57.025 56.048 0.056 0.000 1.144 201 H CB -2.550 27.231 29.762 0.033 0.000 1.354 201 H HN 1.007 nan 8.280 nan 0.000 0.395 202 C N -4.077 115.301 119.300 0.130 0.000 3.213 202 C HA 0.860 5.320 4.460 0.000 0.000 0.319 202 C C 2.094 177.160 174.990 0.127 0.000 1.386 202 C CA -0.179 58.909 59.018 0.117 0.000 1.494 202 C CB 1.378 29.157 27.740 0.065 0.000 1.905 202 C HN 0.329 nan 8.230 nan 0.000 0.456 203 A N 0.511 123.395 122.820 0.106 0.000 1.986 203 A HA 0.057 4.378 4.320 0.000 0.000 0.220 203 A C 1.186 178.774 177.584 0.006 0.000 1.171 203 A CA 1.291 53.369 52.037 0.068 0.000 0.640 203 A CB -0.930 18.099 19.000 0.048 0.000 0.811 203 A HN 0.800 nan 8.150 nan 0.000 0.451 207 P HA -0.062 nan 4.420 nan 0.000 0.217 207 P C 1.119 178.361 177.300 -0.097 0.000 1.150 207 P CA 2.143 65.187 63.100 -0.095 0.000 0.832 207 P CB -0.045 31.609 31.700 -0.077 0.000 0.787 208 A N 0.670 123.466 122.820 -0.040 0.000 1.898 208 A HA -0.020 4.300 4.320 0.000 0.000 0.216 208 A C 2.525 180.128 177.584 0.033 0.000 1.181 208 A CA 2.099 54.144 52.037 0.013 0.000 0.620 208 A CB -1.547 17.509 19.000 0.094 0.000 0.819 208 A HN 0.222 nan 8.150 nan 0.000 0.442 209 A N 0.150 123.007 122.820 0.061 0.000 1.908 209 A HA -0.215 4.105 4.320 0.000 0.000 0.218 209 A C 1.747 179.357 177.584 0.044 0.000 1.181 209 A CA 2.029 54.140 52.037 0.122 0.000 0.627 209 A CB -0.624 18.523 19.000 0.245 0.000 0.818 209 A HN 0.463 nan 8.150 nan 0.000 0.445 210 D N -0.266 120.107 120.400 -0.046 0.000 2.117 210 D HA -0.103 4.537 4.640 0.000 0.000 0.197 210 D C 1.954 178.177 176.300 -0.128 0.000 0.987 210 D CA 1.384 55.336 54.000 -0.079 0.000 0.829 210 D CB -0.229 40.505 40.800 -0.109 0.000 0.961 210 D HN 0.525 nan 8.370 nan 0.000 0.460 211 K N -0.083 120.164 120.400 -0.255 0.000 2.155 211 K HA -0.043 4.277 4.320 0.000 0.000 0.203 211 K C 1.980 178.397 176.600 -0.304 0.000 1.052 211 K CA 0.202 56.191 56.287 -0.496 0.000 0.948 211 K CB -0.042 31.785 32.500 -1.122 0.000 0.728 211 K HN 0.037 nan 8.250 nan 0.000 0.448 212 L N 1.218 122.423 121.223 -0.031 0.000 2.141 212 L HA -0.052 4.288 4.340 0.000 0.000 0.209 212 L C 2.173 179.139 176.870 0.161 0.000 1.094 212 L CA 1.413 56.411 54.840 0.263 0.000 0.763 212 L CB -0.527 41.723 42.059 0.319 0.000 0.908 212 L HN 0.096 nan 8.230 nan 0.000 0.437 213 A N -1.268 121.601 122.820 0.082 0.000 1.972 213 A HA -0.145 4.175 4.320 0.000 0.000 0.219 213 A C 2.256 179.863 177.584 0.038 0.000 1.169 213 A CA 1.872 53.944 52.037 0.059 0.000 0.635 213 A CB -0.978 18.042 19.000 0.035 0.000 0.810 213 A HN 0.289 nan 8.150 nan 0.000 0.446 214 V N 0.240 120.165 119.914 0.018 0.000 2.358 214 V HA -0.195 3.925 4.120 0.000 0.000 0.246 214 V C 2.543 178.671 176.094 0.056 0.000 1.047 214 V CA 2.089 64.397 62.300 0.013 0.000 1.035 214 V CB -0.631 31.179 31.823 -0.021 0.000 0.658 214 V HN 0.526 nan 8.190 nan 0.000 0.452 215 E N 0.057 120.324 120.200 0.111 0.000 2.072 215 E HA -0.103 4.247 4.350 0.000 0.000 0.190 215 E C 2.218 178.898 176.600 0.133 0.000 0.982 215 E CA 0.927 57.414 56.400 0.145 0.000 0.803 215 E CB -0.317 29.521 29.700 0.231 0.000 0.755 215 E HN 0.500 nan 8.360 nan 0.000 0.453 216 L N 0.661 121.968 121.223 0.140 0.000 2.131 216 L HA -0.116 4.224 4.340 0.000 0.000 0.210 216 L C 2.398 179.290 176.870 0.037 0.000 1.092 216 L CA 1.000 55.921 54.840 0.134 0.000 0.759 216 L CB -0.440 41.692 42.059 0.120 0.000 0.903 216 L HN 0.045 nan 8.230 nan 0.000 0.435 217 A N -0.416 122.411 122.820 0.012 0.000 2.121 217 A HA -0.157 4.163 4.320 0.000 0.000 0.218 217 A C 2.164 179.753 177.584 0.009 0.000 1.154 217 A CA 1.225 53.249 52.037 -0.023 0.000 0.679 217 A CB -0.245 18.745 19.000 -0.017 0.000 0.795 217 A HN 0.327 nan 8.150 nan 0.000 0.458 218 K N -0.753 119.676 120.400 0.047 0.000 2.404 218 K HA 0.279 4.599 4.320 0.000 0.000 0.194 218 K C -0.419 176.235 176.600 0.090 0.000 1.023 218 K CA 0.110 56.433 56.287 0.059 0.000 1.094 218 K CB 0.204 32.740 32.500 0.060 0.000 0.841 218 K HN 0.453 nan 8.250 nan 0.000 0.523 219 I N 1.576 122.229 120.570 0.138 0.000 2.336 219 I HA 0.068 4.238 4.170 0.000 0.000 0.292 219 I C -0.006 176.293 176.117 0.304 0.000 0.991 219 I CA -0.527 60.905 61.300 0.220 0.000 1.227 219 I CB 1.830 40.017 38.000 0.311 0.000 1.366 219 I HN -0.129 nan 8.210 nan 0.000 0.466 220 T N 6.472 121.163 114.554 0.228 0.000 2.817 220 T HA 0.228 4.579 4.350 0.000 0.000 0.295 220 T C -0.380 174.526 174.700 0.344 0.000 0.958 220 T CA 0.260 62.496 62.100 0.228 0.000 1.157 220 T CB -0.223 68.719 68.868 0.122 0.000 0.898 220 T HN 0.087 nan 8.240 nan 0.000 0.536 221 F N 1.901 121.861 119.950 0.016 0.000 2.450 221 F HA 0.539 5.066 4.527 0.000 0.000 0.332 221 F C 0.857 176.662 175.800 0.008 0.000 1.093 221 F CA -0.989 57.017 58.000 0.009 0.000 1.003 221 F CB 1.715 40.716 39.000 0.001 0.000 1.151 221 F HN 0.418 nan 8.300 nan 0.000 0.474 222 S N 0.761 116.523 115.700 0.105 0.000 2.638 222 S HA 0.821 5.291 4.470 0.000 0.000 0.302 222 S C -0.503 174.126 174.600 0.048 0.000 1.096 222 S CA -0.845 57.394 58.200 0.065 0.000 0.953 222 S CB 1.818 65.037 63.200 0.031 0.000 1.107 222 S HN 0.756 nan 8.310 nan 0.000 0.503 223 A N 2.826 125.671 122.820 0.042 0.000 2.445 223 A HA 0.550 4.870 4.320 0.000 0.000 0.242 223 A C -2.364 175.227 177.584 0.012 0.000 1.075 223 A CA -1.031 51.025 52.037 0.031 0.000 0.777 223 A CB -0.599 18.418 19.000 0.028 0.000 1.013 223 A HN 0.513 nan 8.150 nan 0.000 0.493 224 P HA 0.170 nan 4.420 nan 0.000 0.284 224 P C 0.763 178.065 177.300 0.004 0.000 1.253 224 P CA -0.009 63.083 63.100 -0.014 0.000 0.800 224 P CB 1.081 32.765 31.700 -0.028 0.000 0.961 225 T N -0.408 114.154 114.554 0.013 0.000 2.904 225 T HA 0.046 4.396 4.350 0.000 0.000 0.267 225 T C 0.800 175.518 174.700 0.029 0.000 1.059 225 T CA 0.692 62.815 62.100 0.039 0.000 1.137 225 T CB -0.258 68.659 68.868 0.083 0.000 0.879 225 T HN 0.203 nan 8.240 nan 0.000 0.467 226 V N 3.071 122.989 119.914 0.005 0.000 2.604 226 V HA 0.472 4.593 4.120 0.000 0.000 0.305 226 V C -2.576 173.508 176.094 -0.018 0.000 1.043 226 V CA -2.499 59.795 62.300 -0.009 0.000 0.888 226 V CB 1.923 33.730 31.823 -0.025 0.000 0.995 226 V HN 0.139 nan 8.190 nan 0.000 0.429 227 P HA 0.169 nan 4.420 nan 0.000 0.268 227 P C -0.828 176.477 177.300 0.008 0.000 1.204 227 P CA 0.099 63.202 63.100 0.005 0.000 0.768 227 P CB 0.577 32.291 31.700 0.023 0.000 0.842 228 V N 4.351 124.264 119.914 -0.002 0.000 2.448 228 V HA 0.217 4.338 4.120 0.000 0.000 0.295 228 V C 0.232 176.321 176.094 -0.009 0.000 1.025 228 V CA -0.868 61.429 62.300 -0.004 0.000 0.859 228 V CB 2.112 33.909 31.823 -0.044 0.000 0.988 228 V HN 0.334 nan 8.190 nan 0.000 0.431 229 V N 6.328 126.245 119.914 0.006 0.000 2.406 229 V HA 0.414 4.534 4.120 0.000 0.000 0.272 229 V C 0.196 176.244 176.094 -0.077 0.000 1.043 229 V CA -0.452 61.804 62.300 -0.073 0.000 0.915 229 V CB 1.312 33.097 31.823 -0.063 0.000 0.988 229 V HN 1.110 nan 8.190 nan 0.000 0.466 230 N N 4.641 123.270 118.700 -0.120 0.000 2.499 230 N HA 0.188 4.928 4.740 0.000 0.000 0.281 230 N C 0.658 176.111 175.510 -0.095 0.000 1.098 230 N CA -0.095 52.904 53.050 -0.084 0.000 0.979 230 N CB 0.932 39.368 38.487 -0.084 0.000 1.121 230 N HN 0.673 nan 8.380 nan 0.000 0.466 231 N N 1.922 120.603 118.700 -0.031 0.000 2.512 231 N HA -0.137 4.604 4.740 0.000 0.000 0.183 231 N C 0.892 176.370 175.510 -0.053 0.000 1.073 231 N CA 0.680 53.725 53.050 -0.010 0.000 0.911 231 N CB -0.199 38.330 38.487 0.070 0.000 0.964 231 N HN 0.400 nan 8.380 nan 0.000 0.447 232 V N 0.094 119.966 119.914 -0.070 0.000 2.426 232 V HA -0.009 4.112 4.120 0.000 0.000 0.242 232 V C 0.761 176.805 176.094 -0.084 0.000 1.036 232 V CA 1.720 63.977 62.300 -0.071 0.000 1.044 232 V CB -0.183 31.594 31.823 -0.076 0.000 0.688 232 V HN 0.099 nan 8.190 nan 0.000 0.462 233 D N -0.500 119.835 120.400 -0.107 0.000 2.389 233 D HA 0.181 4.821 4.640 0.000 0.000 0.206 233 D C 0.625 176.817 176.300 -0.180 0.000 1.055 233 D CA 0.705 54.631 54.000 -0.122 0.000 0.856 233 D CB 0.693 41.426 40.800 -0.112 0.000 0.957 233 D HN 0.247 nan 8.370 nan 0.000 0.509 234 V N 1.511 121.287 119.914 -0.230 0.000 6.104 234 V HA -0.287 3.833 4.120 0.000 0.000 0.260 234 V C 0.005 175.733 176.094 -0.609 0.000 0.610 234 V CA 0.965 63.037 62.300 -0.380 0.000 0.645 234 V CB -1.976 29.676 31.823 -0.285 0.000 0.494 234 V HN 0.444 nan 8.190 nan 0.000 0.545 235 K N 0.077 120.123 120.400 -0.590 0.000 2.597 235 K HA 0.670 4.990 4.320 0.000 0.000 0.282 235 K C -0.913 175.468 176.600 -0.365 0.000 0.975 235 K CA -0.838 55.100 56.287 -0.581 0.000 0.867 235 K CB 1.603 33.938 32.500 -0.275 0.000 1.465 235 K HN 0.138 nan 8.250 nan 0.000 0.417 236 C N 1.247 120.433 119.300 -0.190 0.000 2.463 236 C HA 0.392 4.853 4.460 0.000 0.000 0.380 236 C C -0.356 174.611 174.990 -0.038 0.000 1.264 236 C CA -0.281 58.708 59.018 -0.049 0.000 2.161 236 C CB -0.279 27.503 27.740 0.071 0.000 2.515 236 C HN 0.715 nan 8.230 nan 0.000 0.565 237 E N 0.929 121.110 120.200 -0.031 0.000 2.325 237 E HA 0.136 4.486 4.350 0.000 0.000 0.248 237 E C 0.162 176.761 176.600 -0.002 0.000 0.912 237 E CA -0.048 56.340 56.400 -0.019 0.000 0.782 237 E CB 1.620 31.303 29.700 -0.028 0.000 1.264 237 E HN 0.731 nan 8.360 nan 0.000 0.417 238 T N 1.271 115.828 114.554 0.005 0.000 3.067 238 T HA -0.040 4.310 4.350 0.000 0.000 0.261 238 T C 0.349 175.060 174.700 0.018 0.000 1.110 238 T CA 0.395 62.501 62.100 0.011 0.000 1.113 238 T CB 0.122 68.997 68.868 0.012 0.000 0.917 238 T HN 0.230 nan 8.240 nan 0.000 0.499 239 D N 1.794 122.204 120.400 0.015 0.000 2.344 239 D HA 0.340 4.980 4.640 0.000 0.000 0.253 239 D C 1.164 177.485 176.300 0.036 0.000 1.255 239 D CA 0.070 54.082 54.000 0.019 0.000 0.894 239 D CB 1.384 42.189 40.800 0.008 0.000 1.067 239 D HN 0.327 nan 8.370 nan 0.000 0.492 240 A N 3.348 126.203 122.820 0.058 0.000 1.986 240 A HA -0.220 4.100 4.320 0.000 0.000 0.220 240 A C 2.098 179.733 177.584 0.085 0.000 1.171 240 A CA 2.048 54.157 52.037 0.119 0.000 0.640 240 A CB -0.201 18.886 19.000 0.144 0.000 0.811 240 A HN 0.593 nan 8.150 nan 0.000 0.451 241 A N -0.408 122.421 122.820 0.014 0.000 1.930 241 A HA 0.228 4.548 4.320 0.000 0.000 0.217 241 A C 2.459 180.004 177.584 -0.064 0.000 1.175 241 A CA 1.839 53.844 52.037 -0.052 0.000 0.627 241 A CB -0.885 18.092 19.000 -0.039 0.000 0.815 241 A HN 1.084 nan 8.150 nan 0.000 0.443 242 A N -0.234 122.570 122.820 -0.027 0.000 2.015 242 A HA 0.014 4.334 4.320 0.000 0.000 0.219 242 A C 2.043 179.612 177.584 -0.024 0.000 1.163 242 A CA 1.236 53.255 52.037 -0.029 0.000 0.646 242 A CB -0.548 18.441 19.000 -0.019 0.000 0.806 242 A HN 0.497 nan 8.150 nan 0.000 0.448 243 I N -0.942 119.635 120.570 0.013 0.000 2.226 243 I HA -0.253 3.917 4.170 0.000 0.000 0.245 243 I C 2.712 178.857 176.117 0.046 0.000 1.100 243 I CA 1.650 62.986 61.300 0.061 0.000 1.374 243 I CB -0.293 37.809 38.000 0.170 0.000 1.057 243 I HN 0.388 nan 8.210 nan 0.000 0.413 244 R N 1.023 121.460 120.500 -0.104 0.000 2.081 244 R HA -0.195 4.146 4.340 0.000 0.000 0.235 244 R C 1.739 177.952 176.300 -0.145 0.000 1.131 244 R CA 1.986 57.887 56.100 -0.331 0.000 0.960 244 R CB -0.177 29.640 30.300 -0.805 0.000 0.856 244 R HN 0.307 nan 8.270 nan 0.000 0.436 245 D N 0.268 120.602 120.400 -0.109 0.000 2.219 245 D HA -0.109 4.531 4.640 0.000 0.000 0.205 245 D C 1.612 177.892 176.300 -0.034 0.000 0.970 245 D CA 1.298 55.263 54.000 -0.059 0.000 0.851 245 D CB -0.098 40.672 40.800 -0.050 0.000 0.943 245 D HN 0.405 nan 8.370 nan 0.000 0.488 246 A N 0.543 123.340 122.820 -0.038 0.000 1.897 246 A HA -0.028 4.292 4.320 0.000 0.000 0.215 246 A C 2.336 179.898 177.584 -0.035 0.000 1.181 246 A CA 0.524 52.536 52.037 -0.042 0.000 0.620 246 A CB -0.598 18.374 19.000 -0.047 0.000 0.821 246 A HN 0.159 nan 8.150 nan 0.000 0.443 247 L N -0.401 120.810 121.223 -0.019 0.000 2.046 247 L HA -0.153 4.187 4.340 0.000 0.000 0.208 247 L C 2.503 179.412 176.870 0.064 0.000 1.077 247 L CA 1.026 55.868 54.840 0.004 0.000 0.747 247 L CB -0.607 41.458 42.059 0.010 0.000 0.896 247 L HN 0.230 nan 8.230 nan 0.000 0.432 248 V N 0.077 120.022 119.914 0.052 0.000 2.380 248 V HA -0.312 3.808 4.120 0.000 0.000 0.251 248 V C 2.421 178.581 176.094 0.110 0.000 1.063 248 V CA 1.880 64.233 62.300 0.089 0.000 1.055 248 V CB -0.648 31.209 31.823 0.056 0.000 0.657 248 V HN 0.459 nan 8.190 nan 0.000 0.455 249 R N -0.965 119.534 120.500 -0.001 0.000 2.280 249 R HA 0.019 4.359 4.340 0.000 0.000 0.195 249 R C 2.239 178.281 176.300 -0.430 0.000 0.935 249 R CA 0.152 56.110 56.100 -0.238 0.000 1.033 249 R CB -0.152 30.031 30.300 -0.195 0.000 0.964 249 R HN 0.550 nan 8.270 nan 0.000 0.489 250 Q N 1.088 120.807 119.800 -0.134 0.000 2.096 250 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 250 Q C 1.866 177.909 176.000 0.071 0.000 0.982 250 Q CA 1.363 57.153 55.803 -0.022 0.000 0.850 250 Q CB 0.038 28.826 28.738 0.083 0.000 0.901 250 Q HN 0.226 nan 8.270 nan 0.000 0.422 251 L N 0.698 121.951 121.223 0.050 0.000 2.191 251 L HA -0.184 4.156 4.340 0.000 0.000 0.212 251 L C 1.520 178.407 176.870 0.029 0.000 1.103 251 L CA 1.667 56.513 54.840 0.010 0.000 0.769 251 L CB -0.366 41.757 42.059 0.106 0.000 0.908 251 L HN 0.458 nan 8.230 nan 0.000 0.438 252 Y N -3.723 116.610 120.300 0.056 0.000 2.584 252 Y HA 0.487 5.037 4.550 0.000 0.000 0.254 252 Y C 0.378 176.339 175.900 0.102 0.000 1.177 252 Y CA -1.175 56.957 58.100 0.053 0.000 1.216 252 Y CB -0.533 37.945 38.460 0.029 0.000 1.172 252 Y HN -0.023 nan 8.280 nan 0.000 0.529 253 N N 1.807 120.464 118.700 -0.073 0.000 2.362 253 N HA 0.404 5.144 4.740 0.000 0.000 0.299 253 N C -3.044 172.524 175.510 0.096 0.000 1.170 253 N CA -1.891 51.147 53.050 -0.021 0.000 0.825 253 N CB 1.849 40.234 38.487 -0.171 0.000 1.299 253 N HN -0.114 nan 8.380 nan 0.000 0.502 254 P HA 0.094 nan 4.420 nan 0.000 0.272 254 P C -0.376 176.919 177.300 -0.009 0.000 1.223 254 P CA -0.214 62.937 63.100 0.086 0.000 0.784 254 P CB 0.658 32.508 31.700 0.250 0.000 0.923 255 V N 4.132 123.963 119.914 -0.138 0.000 2.368 255 V HA 0.073 4.193 4.120 0.000 0.000 0.266 255 V C 0.855 176.996 176.094 0.078 0.000 1.045 255 V CA -0.031 62.158 62.300 -0.186 0.000 0.899 255 V CB 0.280 31.802 31.823 -0.501 0.000 1.006 255 V HN 0.416 nan 8.190 nan 0.000 0.470 256 Q N 4.834 124.692 119.800 0.096 0.000 3.150 256 Q HA 0.040 4.380 4.340 0.000 0.000 0.297 256 Q C 0.946 177.027 176.000 0.136 0.000 1.382 256 Q CA -0.106 55.776 55.803 0.131 0.000 1.059 256 Q CB 0.277 29.003 28.738 -0.020 0.000 1.559 256 Q HN 0.966 nan 8.270 nan 0.000 0.548 257 W N 1.928 123.237 121.300 0.015 0.000 2.381 257 W HA -0.165 4.495 4.660 0.000 0.000 0.301 257 W C 0.842 177.397 176.519 0.059 0.000 1.205 257 W CA 1.554 58.914 57.345 0.025 0.000 1.285 257 W CB 0.315 29.830 29.460 0.091 0.000 1.133 257 W HN 0.278 nan 8.180 nan 0.000 0.521 258 T N 1.225 115.855 114.554 0.126 0.000 2.652 258 T HA -0.251 4.099 4.350 0.000 0.000 0.267 258 T C 1.685 176.322 174.700 -0.105 0.000 1.039 258 T CA 2.198 64.304 62.100 0.010 0.000 1.153 258 T CB -0.317 68.603 68.868 0.087 0.000 0.863 258 T HN 0.132 nan 8.240 nan 0.000 0.428 259 K N 0.850 121.193 120.400 -0.095 0.000 2.148 259 K HA 0.017 4.338 4.320 0.000 0.000 0.204 259 K C 2.758 179.281 176.600 -0.128 0.000 1.050 259 K CA 1.129 57.353 56.287 -0.105 0.000 0.942 259 K CB -0.108 32.324 32.500 -0.114 0.000 0.724 259 K HN 0.146 nan 8.250 nan 0.000 0.446 260 S N 0.681 116.241 115.700 -0.234 0.000 2.368 260 S HA -0.098 4.372 4.470 0.000 0.000 0.224 260 S C 2.078 176.477 174.600 -0.334 0.000 1.029 260 S CA 1.019 59.037 58.200 -0.304 0.000 0.988 260 S CB -0.118 62.820 63.200 -0.436 0.000 0.838 260 S HN 0.038 nan 8.310 nan 0.000 0.462 261 V N 1.931 121.533 119.914 -0.520 0.000 2.358 261 V HA -0.162 3.958 4.120 0.000 0.000 0.246 261 V C 2.265 178.256 176.094 -0.172 0.000 1.047 261 V CA 1.604 63.670 62.300 -0.389 0.000 1.035 261 V CB -0.661 30.921 31.823 -0.402 0.000 0.658 261 V HN 0.487 nan 8.190 nan 0.000 0.452 262 E N -0.575 119.551 120.200 -0.124 0.000 2.110 262 E HA -0.229 4.121 4.350 0.000 0.000 0.193 262 E C 2.005 178.586 176.600 -0.033 0.000 0.988 262 E CA 1.499 57.860 56.400 -0.066 0.000 0.804 262 E CB -0.219 29.453 29.700 -0.047 0.000 0.745 262 E HN 0.650 nan 8.360 nan 0.000 0.458 263 F N 1.398 121.261 119.950 -0.146 0.000 2.113 263 F HA -0.155 4.372 4.527 0.000 0.000 0.297 263 F C 1.999 177.733 175.800 -0.110 0.000 1.103 263 F CA 1.252 59.181 58.000 -0.119 0.000 1.248 263 F CB -0.058 38.868 39.000 -0.123 0.000 0.999 263 F HN -0.105 nan 8.300 nan 0.000 0.475 264 I N 0.466 121.046 120.570 0.018 0.000 2.151 264 I HA -0.369 3.801 4.170 0.000 0.000 0.243 264 I C 2.689 178.723 176.117 -0.140 0.000 1.080 264 I CA 1.377 62.638 61.300 -0.064 0.000 1.339 264 I CB -0.974 37.002 38.000 -0.041 0.000 1.039 264 I HN 0.281 nan 8.210 nan 0.000 0.409 265 A N 0.620 123.367 122.820 -0.122 0.000 1.930 265 A HA -0.104 4.217 4.320 0.000 0.000 0.217 265 A C 2.479 179.978 177.584 -0.143 0.000 1.175 265 A CA 1.618 53.590 52.037 -0.108 0.000 0.627 265 A CB -0.739 18.212 19.000 -0.083 0.000 0.815 265 A HN 0.441 nan 8.150 nan 0.000 0.443 266 A N -1.115 121.586 122.820 -0.199 0.000 2.178 266 A HA -0.086 4.234 4.320 0.000 0.000 0.218 266 A C 1.790 179.207 177.584 -0.280 0.000 1.157 266 A CA 1.355 53.254 52.037 -0.230 0.000 0.689 266 A CB -0.248 18.594 19.000 -0.265 0.000 0.787 266 A HN 0.474 nan 8.150 nan 0.000 0.465 267 Q N -1.496 118.115 119.800 -0.317 0.000 2.403 267 Q HA 0.206 4.546 4.340 0.000 0.000 0.203 267 Q C 1.250 177.156 176.000 -0.157 0.000 0.932 267 Q CA 0.760 56.400 55.803 -0.273 0.000 0.945 267 Q CB 0.063 28.623 28.738 -0.296 0.000 1.045 267 Q HN 0.973 nan 8.270 nan 0.000 0.511 268 G N -0.046 108.678 108.800 -0.126 0.000 2.176 268 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 268 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 268 G C 0.185 175.052 174.900 -0.056 0.000 0.986 268 G CA 0.114 45.167 45.100 -0.079 0.000 0.643 268 G HN 0.215 nan 8.290 nan 0.000 0.522 269 V N 0.912 120.789 119.914 -0.062 0.000 2.585 269 V HA 0.255 4.375 4.120 0.000 0.000 0.296 269 V C 1.377 177.470 176.094 -0.001 0.000 1.035 269 V CA 1.220 63.504 62.300 -0.026 0.000 1.084 269 V CB 1.348 33.154 31.823 -0.028 0.000 0.953 269 V HN 0.504 nan 8.190 nan 0.000 0.483 270 E N 1.828 122.054 120.200 0.044 0.000 2.340 270 E HA 0.121 4.472 4.350 0.000 0.000 0.198 270 E C 0.043 176.700 176.600 0.094 0.000 0.961 270 E CA 0.189 56.624 56.400 0.059 0.000 0.905 270 E CB 0.538 30.280 29.700 0.071 0.000 0.884 270 E HN 0.817 nan 8.360 nan 0.000 0.491 271 H N -0.565 118.502 119.070 -0.005 0.000 2.806 271 H HA 0.393 4.950 4.556 0.000 0.000 0.367 271 H C -1.806 173.478 175.328 -0.075 0.000 1.136 271 H CA -0.824 55.174 56.048 -0.083 0.000 1.178 271 H CB 1.059 30.713 29.762 -0.179 0.000 1.718 271 H HN -0.148 nan 8.280 nan 0.000 0.540 272 L N 4.829 125.709 121.223 -0.572 0.000 2.313 272 L HA 0.316 4.656 4.340 0.000 0.000 0.283 272 L C -1.235 175.414 176.870 -0.369 0.000 1.013 272 L CA -0.462 54.221 54.840 -0.261 0.000 0.816 272 L CB 0.625 42.610 42.059 -0.123 0.000 1.236 272 L HN 0.636 nan 8.230 nan 0.000 0.419 273 Y N 1.697 122.039 120.300 0.071 0.000 2.335 273 Y HA 0.330 4.880 4.550 0.000 0.000 0.339 273 Y C 0.553 176.330 175.900 -0.205 0.000 0.987 273 Y CA -0.629 57.443 58.100 -0.047 0.000 1.140 273 Y CB 1.234 39.635 38.460 -0.099 0.000 1.173 273 Y HN 0.515 nan 8.280 nan 0.000 0.486 274 E N 3.099 123.268 120.200 -0.052 0.000 2.129 274 E HA 0.316 4.666 4.350 0.000 0.000 0.283 274 E C -1.175 175.242 176.600 -0.305 0.000 1.080 274 E CA -0.281 56.021 56.400 -0.163 0.000 0.867 274 E CB 0.532 30.182 29.700 -0.083 0.000 1.056 274 E HN 0.455 nan 8.360 nan 0.000 0.404 275 V N 5.167 124.759 119.914 -0.536 0.000 2.184 275 V HA 0.575 4.696 4.120 0.000 0.000 0.262 275 V C 0.503 176.440 176.094 -0.262 0.000 1.209 275 V CA 0.216 62.175 62.300 -0.568 0.000 1.070 275 V CB 0.137 31.380 31.823 -0.967 0.000 1.244 275 V HN 0.779 nan 8.190 nan 0.000 0.477 276 G N 4.702 113.428 108.800 -0.124 0.000 2.322 276 G HA2 0.453 4.414 3.960 0.000 0.000 0.295 276 G HA3 0.453 4.414 3.960 0.000 0.000 0.295 276 G C -3.486 171.414 174.900 -0.001 0.000 1.369 276 G CA -0.734 44.363 45.100 -0.005 0.000 0.821 276 G HN 0.239 nan 8.290 nan 0.000 0.536 277 P HA 0.501 nan 4.420 nan 0.000 0.274 277 P C 0.870 178.165 177.300 -0.008 0.000 1.237 277 P CA 1.404 64.518 63.100 0.023 0.000 0.793 277 P CB 1.147 32.872 31.700 0.041 0.000 0.977 278 G N 1.593 110.386 108.800 -0.011 0.000 2.693 278 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 278 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 278 G C -0.417 174.467 174.900 -0.028 0.000 1.354 278 G CA -0.076 45.010 45.100 -0.024 0.000 0.873 278 G HN 0.607 nan 8.290 nan 0.000 0.562 279 K N -0.607 119.772 120.400 -0.034 0.000 2.895 279 K HA 0.410 4.730 4.320 0.000 0.000 0.200 279 K C 1.612 178.188 176.600 -0.040 0.000 1.133 279 K CA 0.091 56.361 56.287 -0.029 0.000 1.060 279 K CB 0.967 33.459 32.500 -0.013 0.000 0.735 279 K HN 0.284 nan 8.250 nan 0.000 0.451 280 V N 0.950 120.824 119.914 -0.066 0.000 2.237 280 V HA -0.280 3.840 4.120 0.000 0.000 0.245 280 V C 2.036 178.080 176.094 -0.084 0.000 1.046 280 V CA 1.769 64.013 62.300 -0.093 0.000 1.007 280 V CB -0.288 31.444 31.823 -0.153 0.000 0.638 280 V HN 0.404 nan 8.190 nan 0.000 0.445 281 L N -0.474 120.691 121.223 -0.096 0.000 2.093 281 L HA -0.151 4.190 4.340 0.000 0.000 0.208 281 L C 2.633 179.543 176.870 0.067 0.000 1.085 281 L CA 1.747 56.577 54.840 -0.016 0.000 0.755 281 L CB -1.120 40.933 42.059 -0.010 0.000 0.904 281 L HN 0.365 nan 8.230 nan 0.000 0.435 282 T N 0.026 114.588 114.554 0.013 0.000 2.684 282 T HA -0.176 4.174 4.350 0.000 0.000 0.267 282 T C 1.866 176.575 174.700 0.016 0.000 1.036 282 T CA 1.603 63.705 62.100 0.003 0.000 1.148 282 T CB -0.610 68.252 68.868 -0.010 0.000 0.863 282 T HN 0.580 nan 8.240 nan 0.000 0.436 283 G N 1.127 109.935 108.800 0.013 0.000 2.422 283 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 283 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 283 G C 1.464 176.391 174.900 0.044 0.000 1.146 283 G CA 0.473 45.584 45.100 0.019 0.000 0.769 283 G HN 0.466 nan 8.290 nan 0.000 0.547 284 L N 0.535 121.804 121.223 0.077 0.000 2.217 284 L HA -0.036 4.305 4.340 0.000 0.000 0.211 284 L C 3.096 180.045 176.870 0.131 0.000 1.107 284 L CA 1.090 56.008 54.840 0.130 0.000 0.783 284 L CB -0.800 41.397 42.059 0.231 0.000 0.919 284 L HN 0.139 nan 8.230 nan 0.000 0.442 285 T N 0.150 114.772 114.554 0.114 0.000 2.570 285 T HA -0.261 4.089 4.350 0.000 0.000 0.266 285 T C 1.866 176.583 174.700 0.029 0.000 1.071 285 T CA 1.613 63.752 62.100 0.066 0.000 1.172 285 T CB -0.176 68.701 68.868 0.016 0.000 0.864 285 T HN 0.309 nan 8.240 nan 0.000 0.421 286 K N 0.506 120.918 120.400 0.020 0.000 2.283 286 K HA 0.025 4.345 4.320 0.000 0.000 0.202 286 K C 2.548 179.161 176.600 0.021 0.000 1.048 286 K CA 0.719 57.013 56.287 0.013 0.000 0.948 286 K CB -0.101 32.406 32.500 0.011 0.000 0.742 286 K HN 0.259 nan 8.250 nan 0.000 0.458 287 R N 0.456 120.978 120.500 0.035 0.000 2.148 287 R HA -0.034 4.307 4.340 0.000 0.000 0.227 287 R C 2.067 178.390 176.300 0.039 0.000 1.103 287 R CA 1.033 57.157 56.100 0.040 0.000 0.983 287 R CB -0.162 30.171 30.300 0.055 0.000 0.874 287 R HN 0.196 nan 8.270 nan 0.000 0.451 288 I N -0.467 120.126 120.570 0.039 0.000 2.364 288 I HA -0.046 4.125 4.170 0.000 0.000 0.241 288 I C 0.325 176.441 176.117 -0.001 0.000 1.082 288 I CA 0.644 61.957 61.300 0.022 0.000 1.401 288 I CB 0.350 38.357 38.000 0.012 0.000 1.126 288 I HN -0.171 nan 8.210 nan 0.000 0.429 289 V N 1.418 121.326 119.914 -0.009 0.000 2.380 289 V HA 0.114 4.234 4.120 0.000 0.000 0.286 289 V C 0.209 176.297 176.094 -0.009 0.000 1.015 289 V CA -0.400 61.890 62.300 -0.017 0.000 0.834 289 V CB 1.421 33.224 31.823 -0.033 0.000 1.009 289 V HN 0.153 nan 8.190 nan 0.000 0.428 290 D N 3.293 123.691 120.400 -0.003 0.000 2.218 290 D HA -0.155 4.486 4.640 0.000 0.000 0.204 290 D C 2.023 178.323 176.300 0.000 0.000 0.976 290 D CA 2.127 56.127 54.000 0.001 0.000 0.853 290 D CB 0.357 41.159 40.800 0.003 0.000 0.939 290 D HN 0.701 nan 8.370 nan 0.000 0.481 291 T N -2.265 112.286 114.554 -0.004 0.000 3.088 291 T HA 0.120 4.470 4.350 0.000 0.000 0.259 291 T C 1.223 175.922 174.700 -0.001 0.000 1.122 291 T CA -0.228 61.872 62.100 -0.001 0.000 1.095 291 T CB -0.013 68.853 68.868 -0.004 0.000 0.930 291 T HN 0.005 nan 8.240 nan 0.000 0.508 292 L N 3.064 124.280 121.223 -0.011 0.000 2.397 292 L HA 0.391 4.732 4.340 0.000 0.000 0.271 292 L C 0.787 177.643 176.870 -0.022 0.000 1.148 292 L CA -0.604 54.224 54.840 -0.021 0.000 0.825 292 L CB 1.022 43.055 42.059 -0.044 0.000 1.117 292 L HN 0.336 nan 8.230 nan 0.000 0.456 293 T N 0.116 114.659 114.554 -0.018 0.000 2.945 293 T HA 0.855 5.205 4.350 0.000 0.000 0.286 293 T C -0.447 174.070 174.700 -0.306 0.000 1.025 293 T CA -0.777 61.316 62.100 -0.013 0.000 1.039 293 T CB 2.261 71.239 68.868 0.183 0.000 1.068 293 T HN 0.723 nan 8.240 nan 0.000 0.497 294 A N 1.057 123.693 122.820 -0.307 0.000 2.587 294 A HA 0.915 5.235 4.320 0.000 0.000 0.293 294 A C -0.397 177.078 177.584 -0.181 0.000 1.087 294 A CA -0.663 51.063 52.037 -0.517 0.000 0.692 294 A CB 1.467 20.323 19.000 -0.240 0.000 1.291 294 A HN 1.852 nan 8.150 nan 0.000 0.407 295 S N -0.449 115.178 115.700 -0.122 0.000 2.565 295 S HA 0.851 5.321 4.470 0.000 0.000 0.269 295 S C -0.455 174.217 174.600 0.120 0.000 1.153 295 S CA -0.139 58.126 58.200 0.108 0.000 0.835 295 S CB 1.122 64.487 63.200 0.276 0.000 1.122 295 S HN 2.351 nan 8.310 nan 0.000 0.462 296 A N 0.763 123.637 122.820 0.090 0.000 2.294 296 A HA 0.830 5.151 4.320 0.000 0.000 0.330 296 A C -0.124 177.477 177.584 0.028 0.000 1.133 296 A CA -0.945 51.111 52.037 0.033 0.000 0.836 296 A CB 0.501 19.503 19.000 0.002 0.000 1.190 296 A HN 0.952 nan 8.150 nan 0.000 0.492 297 L N 1.395 122.578 121.223 -0.067 0.000 3.141 297 L HA 0.178 4.518 4.340 0.000 0.000 0.263 297 L C 0.536 177.373 176.870 -0.054 0.000 1.312 297 L CA -0.142 54.633 54.840 -0.108 0.000 1.012 297 L CB -0.284 41.584 42.059 -0.318 0.000 1.408 297 L HN 0.915 nan 8.230 nan 0.000 0.559 298 N N -1.681 117.015 118.700 -0.007 0.000 2.220 298 N HA 0.019 4.760 4.740 0.000 0.000 0.195 298 N C 0.118 175.662 175.510 0.056 0.000 1.123 298 N CA -0.191 52.877 53.050 0.030 0.000 0.874 298 N CB 0.391 38.894 38.487 0.027 0.000 0.995 298 N HN 0.269 nan 8.380 nan 0.000 0.498 299 E N 0.549 120.780 120.200 0.051 0.000 2.175 299 E HA 0.228 4.578 4.350 0.000 0.000 0.278 299 E C -1.823 174.824 176.600 0.078 0.000 0.969 299 E CA -2.302 54.134 56.400 0.059 0.000 0.796 299 E CB 1.681 31.408 29.700 0.045 0.000 1.104 299 E HN -0.008 nan 8.360 nan 0.000 0.395 300 P HA -0.284 nan 4.420 nan 0.000 0.215 300 P C 1.008 178.360 177.300 0.087 0.000 1.163 300 P CA 1.636 64.799 63.100 0.104 0.000 0.894 300 P CB 0.193 31.922 31.700 0.048 0.000 0.791 301 A N -0.586 122.267 122.820 0.055 0.000 1.969 301 A HA -0.058 4.262 4.320 0.000 0.000 0.218 301 A C 2.289 179.907 177.584 0.058 0.000 1.169 301 A CA 1.905 53.970 52.037 0.047 0.000 0.635 301 A CB -1.488 17.532 19.000 0.032 0.000 0.810 301 A HN 0.202 nan 8.150 nan 0.000 0.445 302 A N -0.254 122.603 122.820 0.062 0.000 1.877 302 A HA -0.055 4.265 4.320 0.000 0.000 0.216 302 A C 2.202 179.829 177.584 0.073 0.000 1.186 302 A CA 1.500 53.578 52.037 0.068 0.000 0.620 302 A CB -0.627 18.412 19.000 0.065 0.000 0.822 302 A HN 0.599 nan 8.150 nan 0.000 0.443 303 L N -0.595 120.677 121.223 0.081 0.000 2.093 303 L HA -0.127 4.213 4.340 0.000 0.000 0.208 303 L C 2.730 179.674 176.870 0.124 0.000 1.085 303 L CA 1.841 56.747 54.840 0.110 0.000 0.755 303 L CB -0.238 41.900 42.059 0.131 0.000 0.904 303 L HN 0.438 nan 8.230 nan 0.000 0.435 304 S N -0.550 115.212 115.700 0.103 0.000 2.382 304 S HA -0.178 4.293 4.470 0.000 0.000 0.228 304 S C 2.081 176.707 174.600 0.043 0.000 1.027 304 S CA 1.216 59.458 58.200 0.070 0.000 0.991 304 S CB -0.240 62.998 63.200 0.063 0.000 0.823 304 S HN 0.606 nan 8.310 nan 0.000 0.469 305 A N 1.297 124.149 122.820 0.053 0.000 1.898 305 A HA 0.265 4.585 4.320 0.000 0.000 0.216 305 A C 2.483 180.102 177.584 0.059 0.000 1.181 305 A CA 1.733 53.799 52.037 0.049 0.000 0.620 305 A CB -1.383 17.650 19.000 0.055 0.000 0.819 305 A HN 0.771 nan 8.150 nan 0.000 0.442 306 A N -0.234 122.635 122.820 0.082 0.000 1.902 306 A HA -0.056 4.264 4.320 0.000 0.000 0.217 306 A C 2.168 179.820 177.584 0.114 0.000 1.181 306 A CA 1.549 53.645 52.037 0.097 0.000 0.623 306 A CB -0.590 18.370 19.000 -0.066 0.000 0.818 306 A HN 0.472 nan 8.150 nan 0.000 0.443 307 L N -1.103 120.124 121.223 0.007 0.000 2.056 307 L HA -0.067 4.274 4.340 0.000 0.000 0.207 307 L C 1.745 178.550 176.870 -0.109 0.000 1.078 307 L CA 1.367 56.067 54.840 -0.232 0.000 0.749 307 L CB -0.419 41.446 42.059 -0.323 0.000 0.901 307 L HN 0.326 nan 8.230 nan 0.000 0.433 308 T N 1.310 115.837 114.554 -0.044 0.000 3.688 308 T HA 0.190 4.540 4.350 0.000 0.000 0.307 308 T C -0.004 174.701 174.700 0.009 0.000 1.382 308 T CA -0.018 62.069 62.100 -0.022 0.000 1.136 308 T CB -0.330 68.530 68.868 -0.014 0.000 1.207 308 T HN 0.192 nan 8.240 nan 0.000 0.854 309 Q N 0.000 119.812 119.800 0.021 0.000 2.315 309 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 309 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 309 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 309 Q HN 0.000 nan 8.270 nan 0.000 0.481