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 1v5d_1_A DATA FIRST_RESID 49 DATA SEQUENCE AKEMKPFPQQ VNYAGVIKPN HVTQESLNAS VRSYYDNWKK KYLKNDLSSL DATA SEQUENCE PGGYYVKGEI TGDADGFKPL GTSEGQGYGM IITVLMAGYD SNAQKIYDGL DATA SEQUENCE FKTARTFKSS QNPNLMGWVV ADSKKAQGHF DSATDGDLDI AYSLLLAHKQ DATA SEQUENCE WGSNGTVNYL KEAQDMITKG IKASNVTNNN QLNLGDWDSK SSLDTRPSDW DATA SEQUENCE MMSHLRAFYE FTGDKTWLTV INNLYDVYTQ FSNKYSPNTG LISDFVVKNP DATA SEQUENCE PQPAPKDFLD ESEYTNAYYY NASRVPLRIV MDYAMYGEKR SKVISDKVSS DATA SEQUENCE WIQNKTNGNP SKIVDGYQLN GSNIGSYPTA VFVSPFIAAS ITSSNNQKWV DATA SEQUENCE NSGWDWMKNK RERYFSDSYN LLTMLFITGN WWKPVP 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.690 177.584 0.177 0.000 1.274 49 A CA 0.000 52.107 52.037 0.117 0.000 0.836 49 A CB 0.000 19.031 19.000 0.052 0.000 0.831 50 K N -0.637 119.836 120.400 0.122 0.000 3.069 50 K HA -0.170 4.151 4.320 0.002 0.000 0.267 50 K C -0.394 176.282 176.600 0.127 0.000 1.082 50 K CA 1.421 57.773 56.287 0.108 0.000 0.782 50 K CB -1.244 31.319 32.500 0.105 0.000 1.230 50 K HN 0.742 nan 8.250 nan 0.000 0.488 51 E N 0.287 120.554 120.200 0.111 0.000 2.414 51 E HA 0.026 4.377 4.350 0.002 0.000 0.263 51 E C 1.164 177.683 176.600 -0.135 0.000 1.000 51 E CA 0.437 56.816 56.400 -0.035 0.000 0.914 51 E CB 0.408 30.078 29.700 -0.050 0.000 0.948 51 E HN 0.206 nan 8.360 nan 0.000 0.444 52 M N 1.921 121.370 119.600 -0.250 0.000 2.465 52 M HA 0.085 4.566 4.480 0.002 0.000 0.249 52 M C 0.214 176.266 176.300 -0.413 0.000 1.130 52 M CA 0.477 55.614 55.300 -0.273 0.000 1.067 52 M CB 0.580 33.023 32.600 -0.261 0.000 1.394 52 M HN 0.042 nan 8.290 nan 0.000 0.483 53 K N 1.130 121.200 120.400 -0.549 0.000 3.206 53 K HA 0.346 4.668 4.320 0.002 0.000 0.180 53 K C -2.683 173.636 176.600 -0.467 0.000 1.088 53 K CA -1.421 54.395 56.287 -0.785 0.000 0.872 53 K CB 0.640 32.097 32.500 -1.738 0.000 0.976 53 K HN 0.033 nan 8.250 nan 0.000 0.564 54 P HA -0.036 nan 4.420 nan 0.000 0.268 54 P C -0.025 177.269 177.300 -0.010 0.000 1.205 54 P CA -0.306 62.747 63.100 -0.079 0.000 0.771 54 P CB 0.435 32.109 31.700 -0.044 0.000 0.858 55 F N 5.956 125.896 119.950 -0.017 0.000 2.529 55 F HA 0.272 4.800 4.527 0.002 0.000 0.365 55 F C -1.848 173.953 175.800 0.001 0.000 1.102 55 F CA -1.497 56.509 58.000 0.009 0.000 1.271 55 F CB 0.412 39.427 39.000 0.025 0.000 1.120 55 F HN 0.233 nan 8.300 nan 0.000 0.579 56 P HA 0.169 nan 4.420 nan 0.000 0.300 56 P C -0.886 176.134 177.300 -0.467 0.000 1.326 56 P CA -0.459 61.968 63.100 -1.122 0.000 0.844 56 P CB 1.912 32.854 31.700 -1.264 0.000 0.992 57 Q N 1.561 121.182 119.800 -0.299 0.000 2.331 57 Q HA -0.060 4.281 4.340 0.002 0.000 0.203 57 Q C 0.756 176.642 176.000 -0.189 0.000 0.944 57 Q CA 0.587 56.280 55.803 -0.184 0.000 0.892 57 Q CB -0.230 28.476 28.738 -0.053 0.000 0.983 57 Q HN 0.641 nan 8.270 nan 0.000 0.482 58 Q N 0.198 119.867 119.800 -0.219 0.000 2.386 58 Q HA -0.156 4.186 4.340 0.002 0.000 0.361 58 Q C -0.018 175.856 176.000 -0.210 0.000 1.325 58 Q CA 0.334 56.008 55.803 -0.214 0.000 1.097 58 Q CB -2.434 26.164 28.738 -0.233 0.000 1.303 58 Q HN 0.164 nan 8.270 nan 0.000 0.377 59 V N -1.526 118.247 119.914 -0.233 0.000 3.003 59 V HA 0.429 4.550 4.120 0.002 0.000 0.305 59 V C 0.231 176.089 176.094 -0.393 0.000 1.078 59 V CA -0.645 61.453 62.300 -0.338 0.000 1.083 59 V CB 1.645 33.177 31.823 -0.486 0.000 1.039 59 V HN 0.463 nan 8.190 nan 0.000 0.481 60 N N 2.250 120.734 118.700 -0.360 0.000 2.626 60 N HA 0.390 5.131 4.740 0.002 0.000 0.242 60 N C -1.116 174.247 175.510 -0.245 0.000 1.005 60 N CA -0.155 52.740 53.050 -0.258 0.000 0.905 60 N CB 0.748 39.139 38.487 -0.160 0.000 1.128 60 N HN 0.772 nan 8.380 nan 0.000 0.512 61 Y N 0.907 121.147 120.300 -0.100 0.000 2.411 61 Y HA 0.235 4.786 4.550 0.002 0.000 0.333 61 Y C 1.260 177.105 175.900 -0.091 0.000 1.186 61 Y CA -0.636 57.405 58.100 -0.098 0.000 1.381 61 Y CB 0.508 38.909 38.460 -0.098 0.000 1.273 61 Y HN 0.419 nan 8.280 nan 0.000 0.546 62 A N 2.069 124.930 122.820 0.067 0.000 2.511 62 A HA 0.411 4.732 4.320 0.002 0.000 0.242 62 A C 1.366 178.951 177.584 0.002 0.000 1.069 62 A CA 0.427 52.465 52.037 0.001 0.000 0.763 62 A CB -0.926 18.051 19.000 -0.038 0.000 1.001 62 A HN 1.539 nan 8.150 nan 0.000 0.498 63 G N 0.346 109.185 108.800 0.066 0.000 2.155 63 G HA2 -0.013 3.949 3.960 0.002 0.000 0.257 63 G HA3 -0.013 3.949 3.960 0.002 0.000 0.257 63 G C 0.337 175.377 174.900 0.234 0.000 0.983 63 G CA 0.860 46.067 45.100 0.178 0.000 0.676 63 G HN 2.375 nan 8.290 nan 0.000 0.528 64 V N -1.425 118.576 119.914 0.146 0.000 2.769 64 V HA 0.903 5.024 4.120 0.002 0.000 0.312 64 V C 0.353 176.477 176.094 0.049 0.000 1.061 64 V CA -1.150 61.227 62.300 0.127 0.000 0.931 64 V CB 2.044 33.946 31.823 0.130 0.000 1.010 64 V HN 0.984 nan 8.190 nan 0.000 0.433 65 I N 0.525 121.115 120.570 0.033 0.000 2.707 65 I HA 0.752 4.923 4.170 0.002 0.000 0.309 65 I C -0.272 175.819 176.117 -0.043 0.000 1.001 65 I CA -0.847 60.451 61.300 -0.003 0.000 1.129 65 I CB 1.894 39.902 38.000 0.014 0.000 1.308 65 I HN 0.643 nan 8.210 nan 0.000 0.466 66 K N 2.836 123.190 120.400 -0.078 0.000 2.306 66 K HA 0.563 4.884 4.320 0.002 0.000 0.236 66 K C -2.681 173.846 176.600 -0.122 0.000 1.013 66 K CA -1.787 54.416 56.287 -0.140 0.000 0.857 66 K CB 1.568 33.951 32.500 -0.195 0.000 1.214 66 K HN 0.356 nan 8.250 nan 0.000 0.449 67 P HA -0.013 nan 4.420 nan 0.000 0.267 67 P C -0.508 176.767 177.300 -0.043 0.000 1.205 67 P CA 0.215 63.264 63.100 -0.085 0.000 0.765 67 P CB 0.318 31.858 31.700 -0.268 0.000 0.828 68 N N 2.117 120.869 118.700 0.088 0.000 2.235 68 N HA -0.042 4.699 4.740 0.002 0.000 0.231 68 N C 0.666 176.248 175.510 0.119 0.000 1.177 68 N CA 0.055 53.134 53.050 0.048 0.000 0.874 68 N CB -0.525 37.970 38.487 0.013 0.000 1.097 68 N HN 0.430 nan 8.380 nan 0.000 0.518 69 H N -0.722 118.328 119.070 -0.035 0.000 2.551 69 H HA 0.294 4.851 4.556 0.002 0.000 0.271 69 H C 0.360 175.690 175.328 0.004 0.000 0.984 69 H CA -0.190 55.858 56.048 -0.000 0.000 1.164 69 H CB -0.618 29.163 29.762 0.032 0.000 1.437 69 H HN 0.107 nan 8.280 nan 0.000 0.550 70 V N -1.598 118.145 119.914 -0.284 0.000 3.130 70 V HA 0.584 4.706 4.120 0.002 0.000 0.310 70 V C 0.391 176.386 176.094 -0.165 0.000 1.158 70 V CA -0.547 61.599 62.300 -0.257 0.000 1.029 70 V CB 1.691 33.315 31.823 -0.333 0.000 1.057 70 V HN 0.348 nan 8.190 nan 0.000 0.436 71 T N -0.926 113.558 114.554 -0.117 0.000 2.828 71 T HA 0.280 4.631 4.350 0.002 0.000 0.290 71 T C 0.807 175.431 174.700 -0.126 0.000 1.019 71 T CA 0.767 62.807 62.100 -0.100 0.000 1.031 71 T CB 1.145 69.973 68.868 -0.067 0.000 1.001 71 T HN 0.973 nan 8.240 nan 0.000 0.531 72 Q N 0.249 119.975 119.800 -0.124 0.000 2.167 72 Q HA -0.093 4.249 4.340 0.002 0.000 0.202 72 Q C 1.915 177.848 176.000 -0.112 0.000 0.970 72 Q CA 1.713 57.428 55.803 -0.146 0.000 0.855 72 Q CB -0.459 28.193 28.738 -0.144 0.000 0.911 72 Q HN 0.832 nan 8.270 nan 0.000 0.438 73 E N -0.579 119.575 120.200 -0.078 0.000 2.110 73 E HA -0.134 4.217 4.350 0.002 0.000 0.193 73 E C 1.926 178.520 176.600 -0.011 0.000 0.988 73 E CA 1.288 57.662 56.400 -0.043 0.000 0.804 73 E CB -0.518 29.165 29.700 -0.030 0.000 0.745 73 E HN 0.308 nan 8.360 nan 0.000 0.458 74 S N -0.323 115.367 115.700 -0.017 0.000 2.368 74 S HA -0.076 4.395 4.470 0.002 0.000 0.224 74 S C 1.824 176.478 174.600 0.090 0.000 1.029 74 S CA 0.747 58.966 58.200 0.031 0.000 0.988 74 S CB -0.201 63.003 63.200 0.005 0.000 0.838 74 S HN 0.180 nan 8.310 nan 0.000 0.462 75 L N 1.534 122.751 121.223 -0.010 0.000 2.017 75 L HA -0.134 4.208 4.340 0.002 0.000 0.208 75 L C 2.439 179.384 176.870 0.126 0.000 1.073 75 L CA 1.352 56.176 54.840 -0.026 0.000 0.745 75 L CB -0.867 40.991 42.059 -0.335 0.000 0.894 75 L HN 0.323 nan 8.230 nan 0.000 0.432 76 N N 0.450 119.183 118.700 0.055 0.000 2.120 76 N HA -0.154 4.588 4.740 0.002 0.000 0.188 76 N C 1.876 177.508 175.510 0.203 0.000 1.024 76 N CA 1.573 54.706 53.050 0.140 0.000 0.852 76 N CB -0.394 38.090 38.487 -0.006 0.000 1.003 76 N HN 0.321 nan 8.380 nan 0.000 0.424 77 A N 0.559 123.457 122.820 0.130 0.000 1.902 77 A HA -0.078 4.243 4.320 0.002 0.000 0.217 77 A C 2.493 180.157 177.584 0.132 0.000 1.181 77 A CA 1.682 53.781 52.037 0.103 0.000 0.623 77 A CB -0.705 18.345 19.000 0.084 0.000 0.818 77 A HN 0.259 nan 8.150 nan 0.000 0.443 78 S N -0.485 115.338 115.700 0.205 0.000 2.368 78 S HA -0.124 4.348 4.470 0.002 0.000 0.225 78 S C 1.885 176.619 174.600 0.225 0.000 1.030 78 S CA 1.434 59.767 58.200 0.221 0.000 0.999 78 S CB -0.402 63.000 63.200 0.337 0.000 0.844 78 S HN 0.355 nan 8.310 nan 0.000 0.459 79 V N 1.945 122.015 119.914 0.261 0.000 2.358 79 V HA -0.147 3.974 4.120 0.002 0.000 0.246 79 V C 2.442 178.590 176.094 0.090 0.000 1.047 79 V CA 1.552 63.981 62.300 0.215 0.000 1.035 79 V CB -0.593 31.402 31.823 0.287 0.000 0.658 79 V HN 0.376 nan 8.190 nan 0.000 0.452 80 R N -0.064 120.404 120.500 -0.053 0.000 2.083 80 R HA -0.174 4.168 4.340 0.002 0.000 0.237 80 R C 2.686 179.015 176.300 0.048 0.000 1.137 80 R CA 1.775 57.705 56.100 -0.284 0.000 0.951 80 R CB -0.677 29.294 30.300 -0.548 0.000 0.851 80 R HN 0.488 nan 8.270 nan 0.000 0.434 81 S N -0.034 115.724 115.700 0.096 0.000 2.368 81 S HA -0.194 4.277 4.470 0.002 0.000 0.225 81 S C 1.827 176.521 174.600 0.155 0.000 1.030 81 S CA 1.053 59.330 58.200 0.128 0.000 0.999 81 S CB -0.282 62.981 63.200 0.105 0.000 0.844 81 S HN 0.402 nan 8.310 nan 0.000 0.459 82 Y N 0.445 120.802 120.300 0.095 0.000 2.181 82 Y HA -0.139 4.412 4.550 0.002 0.000 0.288 82 Y C 2.175 178.201 175.900 0.210 0.000 1.146 82 Y CA 2.031 60.201 58.100 0.118 0.000 1.164 82 Y CB -0.657 37.849 38.460 0.078 0.000 0.982 82 Y HN 0.506 nan 8.280 nan 0.000 0.515 83 Y N 1.085 121.530 120.300 0.240 0.000 2.145 83 Y HA -0.254 4.297 4.550 0.003 0.000 0.286 83 Y C 2.089 178.161 175.900 0.287 0.000 1.145 83 Y CA 2.102 60.347 58.100 0.242 0.000 1.148 83 Y CB -0.688 37.835 38.460 0.105 0.000 0.981 83 Y HN 0.125 nan 8.280 nan 0.000 0.507 84 D N -0.049 120.402 120.400 0.085 0.000 2.123 84 D HA -0.198 4.444 4.640 0.002 0.000 0.196 84 D C 1.719 177.965 176.300 -0.090 0.000 0.992 84 D CA 1.764 55.739 54.000 -0.041 0.000 0.833 84 D CB -0.493 40.374 40.800 0.111 0.000 0.954 84 D HN 0.583 nan 8.370 nan 0.000 0.455 85 N N -0.539 118.125 118.700 -0.061 0.000 2.142 85 N HA -0.121 4.620 4.740 0.002 0.000 0.186 85 N C 1.649 177.088 175.510 -0.118 0.000 1.023 85 N CA 0.648 53.624 53.050 -0.124 0.000 0.852 85 N CB -0.087 38.291 38.487 -0.183 0.000 0.998 85 N HN 0.231 nan 8.380 nan 0.000 0.424 86 W N 2.671 123.857 121.300 -0.191 0.000 2.355 86 W HA -0.133 4.528 4.660 0.003 0.000 0.309 86 W C 2.264 178.780 176.519 -0.004 0.000 1.206 86 W CA 1.253 58.614 57.345 0.025 0.000 1.284 86 W CB -0.061 29.481 29.460 0.136 0.000 1.145 86 W HN -0.127 nan 8.180 nan 0.000 0.502 87 K N 0.870 121.219 120.400 -0.085 0.000 2.057 87 K HA -0.258 4.064 4.320 0.002 0.000 0.207 87 K C 2.257 178.649 176.600 -0.348 0.000 1.049 87 K CA 1.862 57.958 56.287 -0.318 0.000 0.931 87 K CB -0.486 31.817 32.500 -0.328 0.000 0.714 87 K HN 0.117 nan 8.250 nan 0.000 0.440 88 K N 0.854 121.087 120.400 -0.278 0.000 2.097 88 K HA -0.198 4.123 4.320 0.002 0.000 0.206 88 K C 2.078 178.472 176.600 -0.343 0.000 1.049 88 K CA 1.663 57.799 56.287 -0.252 0.000 0.933 88 K CB 0.027 32.412 32.500 -0.192 0.000 0.717 88 K HN 0.050 nan 8.250 nan 0.000 0.442 89 K N -1.154 118.941 120.400 -0.508 0.000 2.242 89 K HA -0.043 4.279 4.320 0.002 0.000 0.200 89 K C 1.044 177.113 176.600 -0.885 0.000 1.050 89 K CA 0.686 56.531 56.287 -0.737 0.000 0.981 89 K CB 0.259 32.154 32.500 -1.008 0.000 0.795 89 K HN 0.128 nan 8.250 nan 0.000 0.477 90 Y N -0.197 119.801 120.300 -0.502 0.000 2.483 90 Y HA 0.209 4.760 4.550 0.002 0.000 0.258 90 Y C 0.111 175.666 175.900 -0.575 0.000 1.083 90 Y CA -0.799 56.980 58.100 -0.535 0.000 1.283 90 Y CB 0.342 38.403 38.460 -0.664 0.000 1.178 90 Y HN -0.072 nan 8.280 nan 0.000 0.515 91 L N 2.683 123.588 121.223 -0.530 0.000 2.361 91 L HA 0.311 4.653 4.340 0.002 0.000 0.278 91 L C -0.560 176.136 176.870 -0.290 0.000 1.113 91 L CA -0.103 54.538 54.840 -0.332 0.000 0.849 91 L CB 0.052 42.000 42.059 -0.185 0.000 1.155 91 L HN -0.125 nan 8.230 nan 0.000 0.452 92 K N 3.773 123.903 120.400 -0.449 0.000 2.340 92 K HA 0.518 4.840 4.320 0.002 0.000 0.244 92 K C -0.489 175.732 176.600 -0.631 0.000 0.973 92 K CA -0.544 55.361 56.287 -0.636 0.000 0.828 92 K CB 1.806 33.616 32.500 -1.149 0.000 1.226 92 K HN 0.675 nan 8.250 nan 0.000 0.437 93 N N 0.015 118.398 118.700 -0.528 0.000 2.527 93 N HA -0.025 4.716 4.740 0.002 0.000 0.279 93 N C -0.929 174.419 175.510 -0.270 0.000 1.571 93 N CA -0.373 52.318 53.050 -0.598 0.000 0.858 93 N CB -0.069 37.667 38.487 -1.252 0.000 1.422 93 N HN 0.473 nan 8.380 nan 0.000 0.491 94 D N 0.235 120.578 120.400 -0.094 0.000 2.738 94 D HA 0.159 4.801 4.640 0.002 0.000 0.246 94 D C -0.267 176.068 176.300 0.058 0.000 1.270 94 D CA -0.345 53.645 54.000 -0.018 0.000 0.833 94 D CB -0.119 40.670 40.800 -0.018 0.000 1.040 94 D HN 0.264 nan 8.370 nan 0.000 0.487 95 L N 0.905 122.177 121.223 0.082 0.000 2.325 95 L HA 0.181 4.523 4.340 0.002 0.000 0.284 95 L C 1.245 178.137 176.870 0.037 0.000 1.089 95 L CA -0.386 54.496 54.840 0.070 0.000 0.836 95 L CB 1.194 43.313 42.059 0.101 0.000 1.184 95 L HN -0.031 nan 8.230 nan 0.000 0.444 96 S N 0.516 116.230 115.700 0.023 0.000 2.419 96 S HA -0.141 4.330 4.470 0.002 0.000 0.233 96 S C 1.888 176.496 174.600 0.013 0.000 1.016 96 S CA 1.518 59.725 58.200 0.012 0.000 0.974 96 S CB 0.020 63.224 63.200 0.007 0.000 0.786 96 S HN 0.867 nan 8.310 nan 0.000 0.492 97 S N 0.042 115.755 115.700 0.023 0.000 2.562 97 S HA 0.199 4.670 4.470 0.002 0.000 0.221 97 S C 0.294 174.896 174.600 0.004 0.000 0.975 97 S CA -0.057 58.148 58.200 0.008 0.000 0.918 97 S CB -0.022 63.183 63.200 0.008 0.000 0.772 97 S HN 0.272 nan 8.310 nan 0.000 0.531 98 L N 1.309 122.555 121.223 0.038 0.000 2.392 98 L HA 0.520 4.862 4.340 0.002 0.000 0.262 98 L C -3.144 173.753 176.870 0.046 0.000 1.498 98 L CA -1.625 53.243 54.840 0.046 0.000 0.820 98 L CB 1.218 43.344 42.059 0.111 0.000 0.990 98 L HN -0.159 nan 8.230 nan 0.000 0.520 99 P HA 0.376 nan 4.420 nan 0.000 0.264 99 P C 0.901 178.215 177.300 0.024 0.000 1.193 99 P CA 1.326 64.432 63.100 0.010 0.000 0.763 99 P CB 0.849 32.552 31.700 0.006 0.000 0.810 100 G N 1.892 110.696 108.800 0.007 0.000 2.225 100 G HA2 -0.167 3.795 3.960 0.002 0.000 0.254 100 G HA3 -0.167 3.795 3.960 0.002 0.000 0.254 100 G C 0.608 175.583 174.900 0.126 0.000 0.988 100 G CA -0.172 44.965 45.100 0.061 0.000 0.625 100 G HN 0.894 nan 8.290 nan 0.000 0.527 101 G N -0.566 108.287 108.800 0.089 0.000 2.444 101 G HA2 0.581 4.542 3.960 0.002 0.000 0.268 101 G HA3 0.581 4.542 3.960 0.002 0.000 0.268 101 G C -0.699 174.278 174.900 0.127 0.000 1.203 101 G CA -0.423 44.782 45.100 0.175 0.000 0.835 101 G HN 0.274 nan 8.290 nan 0.000 0.543 102 Y N -0.250 120.119 120.300 0.114 0.000 2.562 102 Y HA 0.634 5.185 4.550 0.002 0.000 0.343 102 Y C 0.009 175.997 175.900 0.147 0.000 1.025 102 Y CA -0.525 57.620 58.100 0.076 0.000 1.082 102 Y CB 2.446 40.932 38.460 0.043 0.000 1.264 102 Y HN 0.760 nan 8.280 nan 0.000 0.478 103 Y N -2.404 117.978 120.300 0.138 0.000 2.725 103 Y HA 0.795 5.346 4.550 0.002 0.000 0.333 103 Y C -2.241 173.698 175.900 0.064 0.000 1.242 103 Y CA -1.688 56.438 58.100 0.043 0.000 1.059 103 Y CB 0.509 38.906 38.460 -0.104 0.000 1.306 103 Y HN 0.239 nan 8.280 nan 0.000 0.454 104 V N 2.186 122.211 119.914 0.184 0.000 2.417 104 V HA 0.373 4.494 4.120 0.002 0.000 0.291 104 V C -0.425 175.723 176.094 0.089 0.000 1.024 104 V CA -0.953 61.407 62.300 0.099 0.000 0.861 104 V CB 1.281 33.292 31.823 0.313 0.000 0.985 104 V HN 0.656 nan 8.190 nan 0.000 0.436 105 K N 3.944 124.353 120.400 0.015 0.000 2.382 105 K HA 0.424 4.745 4.320 0.002 0.000 0.286 105 K C 0.500 177.040 176.600 -0.101 0.000 1.062 105 K CA 0.407 56.733 56.287 0.064 0.000 1.000 105 K CB 0.296 32.840 32.500 0.074 0.000 0.954 105 K HN 0.854 nan 8.250 nan 0.000 0.470 106 G N 2.842 111.472 108.800 -0.283 0.000 2.532 106 G HA2 0.186 4.147 3.960 0.002 0.000 0.291 106 G HA3 0.186 4.147 3.960 0.002 0.000 0.291 106 G C -0.661 174.174 174.900 -0.108 0.000 1.349 106 G CA -0.597 44.172 45.100 -0.551 0.000 1.038 106 G HN 0.579 nan 8.290 nan 0.000 0.518 107 E N -0.653 119.550 120.200 0.006 0.000 2.408 107 E HA 0.046 4.398 4.350 0.002 0.000 0.259 107 E C 0.351 176.972 176.600 0.035 0.000 1.110 107 E CA -0.349 56.107 56.400 0.093 0.000 0.929 107 E CB 1.714 31.494 29.700 0.132 0.000 0.971 107 E HN 0.382 nan 8.360 nan 0.000 0.438 108 I N 1.309 121.907 120.570 0.046 0.000 2.618 108 I HA -0.038 4.133 4.170 0.002 0.000 0.284 108 I C 0.242 176.371 176.117 0.020 0.000 1.146 108 I CA 0.893 62.207 61.300 0.024 0.000 1.425 108 I CB 0.415 38.432 38.000 0.029 0.000 1.383 108 I HN 0.290 nan 8.210 nan 0.000 0.562 109 T N 4.165 118.723 114.554 0.006 0.000 2.812 109 T HA 0.600 4.952 4.350 0.002 0.000 0.294 109 T C -0.084 174.623 174.700 0.012 0.000 1.159 109 T CA -0.053 62.056 62.100 0.015 0.000 1.008 109 T CB 1.262 70.142 68.868 0.020 0.000 1.289 109 T HN 0.794 nan 8.240 nan 0.000 0.514 110 G N 0.958 109.774 108.800 0.026 0.000 2.606 110 G HA2 0.442 4.403 3.960 0.002 0.000 0.252 110 G HA3 0.442 4.403 3.960 0.002 0.000 0.252 110 G C -0.596 174.322 174.900 0.030 0.000 1.206 110 G CA -0.399 44.717 45.100 0.026 0.000 0.861 110 G HN 0.765 nan 8.290 nan 0.000 0.561 111 D N -0.379 120.038 120.400 0.028 0.000 2.378 111 D HA 0.420 5.061 4.640 0.002 0.000 0.238 111 D C 0.374 176.725 176.300 0.086 0.000 1.180 111 D CA 0.995 55.020 54.000 0.041 0.000 0.895 111 D CB 0.918 41.728 40.800 0.017 0.000 1.192 111 D HN 0.546 nan 8.370 nan 0.000 0.438 112 A N 1.704 124.613 122.820 0.147 0.000 2.410 112 A HA 0.466 4.788 4.320 0.002 0.000 0.289 112 A C -0.642 177.171 177.584 0.382 0.000 1.200 112 A CA -0.705 51.496 52.037 0.272 0.000 0.751 112 A CB 0.614 19.761 19.000 0.246 0.000 1.161 112 A HN 0.514 nan 8.150 nan 0.000 0.459 113 D N 1.731 122.266 120.400 0.225 0.000 2.772 113 D HA -0.188 4.453 4.640 0.002 0.000 0.233 113 D C 1.244 177.435 176.300 -0.181 0.000 1.143 113 D CA 2.949 57.012 54.000 0.105 0.000 0.700 113 D CB -1.189 39.770 40.800 0.265 0.000 1.076 113 D HN 2.003 nan 8.370 nan 0.000 0.430 114 G N -1.942 106.760 108.800 -0.164 0.000 2.179 114 G HA2 -0.333 3.629 3.960 0.002 0.000 0.260 114 G HA3 -0.333 3.629 3.960 0.002 0.000 0.260 114 G C 0.246 174.909 174.900 -0.395 0.000 0.977 114 G CA 0.281 45.182 45.100 -0.331 0.000 0.641 114 G HN 0.403 nan 8.290 nan 0.000 0.533 115 F N 0.699 120.658 119.950 0.015 0.000 2.432 115 F HA 0.636 5.164 4.527 0.002 0.000 0.329 115 F C 0.871 176.657 175.800 -0.023 0.000 1.076 115 F CA -0.818 57.190 58.000 0.012 0.000 1.018 115 F CB 1.261 40.322 39.000 0.101 0.000 1.201 115 F HN -0.181 nan 8.300 nan 0.000 0.489 116 K N 2.918 123.409 120.400 0.152 0.000 2.292 116 K HA 0.337 4.658 4.320 0.002 0.000 0.270 116 K C -2.629 173.932 176.600 -0.066 0.000 1.062 116 K CA -1.740 54.561 56.287 0.023 0.000 0.916 116 K CB 0.778 33.280 32.500 0.004 0.000 1.166 116 K HN 0.169 nan 8.250 nan 0.000 0.458 117 P HA 0.031 nan 4.420 nan 0.000 0.267 117 P C -0.006 177.148 177.300 -0.243 0.000 1.209 117 P CA 0.124 63.056 63.100 -0.280 0.000 0.763 117 P CB 0.646 32.156 31.700 -0.316 0.000 0.816 118 L N 1.736 122.758 121.223 -0.335 0.000 2.470 118 L HA 0.396 4.737 4.340 0.002 0.000 0.219 118 L C 1.225 177.958 176.870 -0.229 0.000 1.071 118 L CA 0.380 55.054 54.840 -0.276 0.000 0.850 118 L CB -0.042 41.744 42.059 -0.455 0.000 1.040 118 L HN 0.501 nan 8.230 nan 0.000 0.475 119 G N -0.642 107.944 108.800 -0.356 0.000 2.645 119 G HA2 0.535 4.497 3.960 0.002 0.000 0.292 119 G HA3 0.535 4.497 3.960 0.002 0.000 0.292 119 G C -1.259 173.454 174.900 -0.312 0.000 1.415 119 G CA 0.032 44.983 45.100 -0.247 0.000 0.785 119 G HN -0.081 nan 8.290 nan 0.000 0.483 120 T N -3.119 111.322 114.554 -0.188 0.000 2.887 120 T HA 0.590 4.941 4.350 0.002 0.000 0.292 120 T C 1.527 176.213 174.700 -0.023 0.000 1.087 120 T CA 0.523 62.556 62.100 -0.112 0.000 1.009 120 T CB 1.355 70.269 68.868 0.076 0.000 1.203 120 T HN 1.317 nan 8.240 nan 0.000 0.518 121 S N -0.461 115.271 115.700 0.053 0.000 2.423 121 S HA -0.158 4.313 4.470 0.002 0.000 0.231 121 S C 1.666 176.304 174.600 0.063 0.000 1.014 121 S CA 1.173 59.423 58.200 0.082 0.000 0.965 121 S CB -0.742 62.550 63.200 0.152 0.000 0.785 121 S HN 0.856 nan 8.310 nan 0.000 0.495 122 E N 1.988 122.221 120.200 0.055 0.000 2.038 122 E HA -0.122 4.229 4.350 0.002 0.000 0.195 122 E C 2.201 178.609 176.600 -0.320 0.000 1.000 122 E CA 1.379 57.715 56.400 -0.107 0.000 0.803 122 E CB -0.963 28.751 29.700 0.023 0.000 0.750 122 E HN 0.616 nan 8.360 nan 0.000 0.448 123 G N 0.312 109.116 108.800 0.006 0.000 2.408 123 G HA2 -0.310 3.651 3.960 0.002 0.000 0.217 123 G HA3 -0.310 3.651 3.960 0.002 0.000 0.217 123 G C 1.537 176.574 174.900 0.227 0.000 1.150 123 G CA 0.807 46.052 45.100 0.242 0.000 0.776 123 G HN 0.273 nan 8.290 nan 0.000 0.542 124 Q N 0.577 120.459 119.800 0.136 0.000 2.096 124 Q HA 0.028 4.369 4.340 0.002 0.000 0.204 124 Q C 2.581 178.691 176.000 0.184 0.000 0.982 124 Q CA 2.023 57.923 55.803 0.163 0.000 0.850 124 Q CB -0.863 27.938 28.738 0.105 0.000 0.901 124 Q HN 0.328 nan 8.270 nan 0.000 0.422 125 G N -1.122 107.755 108.800 0.129 0.000 2.418 125 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 125 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 125 G C 0.876 175.949 174.900 0.288 0.000 1.158 125 G CA 0.916 46.127 45.100 0.184 0.000 0.771 125 G HN 0.350 nan 8.290 nan 0.000 0.545 126 Y N 1.337 121.787 120.300 0.250 0.000 2.145 126 Y HA -0.031 4.520 4.550 0.002 0.000 0.286 126 Y C 3.036 179.020 175.900 0.139 0.000 1.145 126 Y CA 0.313 58.521 58.100 0.180 0.000 1.148 126 Y CB -1.247 37.352 38.460 0.232 0.000 0.981 126 Y HN 0.182 nan 8.280 nan 0.000 0.507 127 G N -0.625 108.453 108.800 0.464 0.000 2.422 127 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 127 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 127 G C 1.723 176.809 174.900 0.310 0.000 1.146 127 G CA 1.049 46.435 45.100 0.477 0.000 0.769 127 G HN 0.326 nan 8.290 nan 0.000 0.547 128 M N -0.194 119.564 119.600 0.264 0.000 2.175 128 M HA 0.127 4.609 4.480 0.002 0.000 0.264 128 M C 2.499 178.947 176.300 0.246 0.000 1.063 128 M CA 1.000 56.464 55.300 0.273 0.000 1.119 128 M CB -0.228 32.502 32.600 0.216 0.000 1.377 128 M HN 0.183 nan 8.290 nan 0.000 0.415 129 I N 0.180 120.809 120.570 0.099 0.000 2.202 129 I HA -0.278 3.893 4.170 0.002 0.000 0.242 129 I C 2.248 178.208 176.117 -0.260 0.000 1.091 129 I CA 1.297 62.512 61.300 -0.142 0.000 1.368 129 I CB -0.309 37.553 38.000 -0.231 0.000 1.058 129 I HN 0.225 nan 8.210 nan 0.000 0.410 130 I N 0.463 120.911 120.570 -0.204 0.000 2.151 130 I HA -0.326 3.845 4.170 0.002 0.000 0.243 130 I C 2.550 178.572 176.117 -0.158 0.000 1.080 130 I CA 1.727 62.868 61.300 -0.264 0.000 1.339 130 I CB -0.623 37.139 38.000 -0.396 0.000 1.039 130 I HN 0.258 nan 8.210 nan 0.000 0.409 131 T N 0.396 114.978 114.554 0.046 0.000 2.708 131 T HA -0.134 4.217 4.350 0.002 0.000 0.266 131 T C 1.977 176.725 174.700 0.081 0.000 1.037 131 T CA 1.449 63.644 62.100 0.157 0.000 1.146 131 T CB -0.318 68.750 68.868 0.333 0.000 0.865 131 T HN 0.125 nan 8.240 nan 0.000 0.435 132 V N 1.551 121.463 119.914 -0.004 0.000 2.358 132 V HA -0.082 4.039 4.120 0.002 0.000 0.246 132 V C 2.462 178.427 176.094 -0.215 0.000 1.047 132 V CA 1.349 63.507 62.300 -0.237 0.000 1.035 132 V CB -0.720 30.805 31.823 -0.497 0.000 0.658 132 V HN 0.447 nan 8.190 nan 0.000 0.452 133 L N -0.925 120.162 121.223 -0.226 0.000 2.201 133 L HA -0.112 4.229 4.340 0.002 0.000 0.212 133 L C 2.260 179.124 176.870 -0.009 0.000 1.105 133 L CA 1.011 55.782 54.840 -0.115 0.000 0.775 133 L CB -0.399 41.494 42.059 -0.277 0.000 0.913 133 L HN 0.324 nan 8.230 nan 0.000 0.440 134 M N -0.337 119.142 119.600 -0.200 0.000 2.561 134 M HA 0.170 4.651 4.480 0.002 0.000 0.238 134 M C 0.985 177.243 176.300 -0.070 0.000 1.131 134 M CA -0.096 54.996 55.300 -0.347 0.000 1.046 134 M CB -1.029 31.013 32.600 -0.929 0.000 1.532 134 M HN 0.059 nan 8.290 nan 0.000 0.497 135 A N 0.060 122.900 122.820 0.034 0.000 2.498 135 A HA 0.460 4.781 4.320 0.002 0.000 0.239 135 A C 1.435 179.110 177.584 0.151 0.000 1.068 135 A CA 0.910 53.033 52.037 0.143 0.000 0.766 135 A CB -0.231 18.856 19.000 0.144 0.000 1.003 135 A HN 0.794 nan 8.150 nan 0.000 0.497 136 G N -0.050 108.853 108.800 0.172 0.000 2.284 136 G HA2 -0.312 3.650 3.960 0.002 0.000 0.216 136 G HA3 -0.312 3.650 3.960 0.002 0.000 0.216 136 G C 0.848 175.886 174.900 0.231 0.000 1.009 136 G CA 1.079 46.282 45.100 0.172 0.000 0.625 136 G HN 1.487 nan 8.290 nan 0.000 0.501 137 Y N 1.695 122.056 120.300 0.100 0.000 2.382 137 Y HA 0.461 5.012 4.550 0.002 0.000 0.292 137 Y C 0.617 176.557 175.900 0.067 0.000 1.151 137 Y CA 0.877 59.021 58.100 0.073 0.000 1.198 137 Y CB 0.386 38.806 38.460 -0.066 0.000 1.195 137 Y HN 0.113 nan 8.280 nan 0.000 0.530 138 D N 0.849 121.163 120.400 -0.144 0.000 2.365 138 D HA 0.078 4.720 4.640 0.002 0.000 0.237 138 D C 1.070 177.362 176.300 -0.012 0.000 1.190 138 D CA 0.565 54.485 54.000 -0.134 0.000 0.867 138 D CB 1.334 42.198 40.800 0.107 0.000 1.050 138 D HN 0.420 nan 8.370 nan 0.000 0.491 139 S N 3.232 118.906 115.700 -0.043 0.000 2.469 139 S HA -0.120 4.352 4.470 0.002 0.000 0.238 139 S C 1.004 175.619 174.600 0.025 0.000 0.998 139 S CA 0.484 58.689 58.200 0.008 0.000 0.957 139 S CB 0.016 63.210 63.200 -0.009 0.000 0.764 139 S HN 0.451 nan 8.310 nan 0.000 0.514 140 N N 1.152 119.870 118.700 0.029 0.000 2.235 140 N HA 0.396 5.138 4.740 0.002 0.000 0.209 140 N C 1.496 177.026 175.510 0.034 0.000 1.122 140 N CA 0.648 53.712 53.050 0.024 0.000 0.845 140 N CB 0.298 38.803 38.487 0.029 0.000 1.004 140 N HN 0.517 nan 8.380 nan 0.000 0.499 141 A N 1.301 124.181 122.820 0.099 0.000 1.884 141 A HA -0.270 4.051 4.320 0.002 0.000 0.219 141 A C 2.159 179.813 177.584 0.115 0.000 1.197 141 A CA 1.613 53.763 52.037 0.187 0.000 0.637 141 A CB -0.600 18.593 19.000 0.322 0.000 0.827 141 A HN 0.356 nan 8.150 nan 0.000 0.450 142 Q N -0.584 119.130 119.800 -0.144 0.000 2.119 142 Q HA -0.198 4.143 4.340 0.002 0.000 0.201 142 Q C 2.155 177.999 176.000 -0.261 0.000 0.972 142 Q CA 1.902 57.306 55.803 -0.666 0.000 0.847 142 Q CB -0.137 27.877 28.738 -1.207 0.000 0.903 142 Q HN 0.713 nan 8.270 nan 0.000 0.433 143 K N 0.251 120.561 120.400 -0.151 0.000 2.026 143 K HA -0.146 4.176 4.320 0.002 0.000 0.208 143 K C 1.944 178.471 176.600 -0.121 0.000 1.048 143 K CA 1.429 57.669 56.287 -0.078 0.000 0.929 143 K CB -0.132 32.349 32.500 -0.031 0.000 0.713 143 K HN 0.255 nan 8.250 nan 0.000 0.439 144 I N 0.220 120.659 120.570 -0.219 0.000 2.179 144 I HA -0.292 3.879 4.170 0.002 0.000 0.242 144 I C 2.315 178.272 176.117 -0.267 0.000 1.088 144 I CA 1.333 62.300 61.300 -0.556 0.000 1.357 144 I CB -0.390 37.391 38.000 -0.364 0.000 1.051 144 I HN 0.248 nan 8.210 nan 0.000 0.409 145 Y N 2.032 122.273 120.300 -0.099 0.000 2.128 145 Y HA -0.328 4.223 4.550 0.002 0.000 0.284 145 Y C 2.215 178.180 175.900 0.109 0.000 1.154 145 Y CA 1.943 60.070 58.100 0.044 0.000 1.149 145 Y CB -0.226 38.308 38.460 0.124 0.000 0.976 145 Y HN 0.198 nan 8.280 nan 0.000 0.505 146 D N -0.573 119.924 120.400 0.163 0.000 2.178 146 D HA -0.126 4.515 4.640 0.002 0.000 0.201 146 D C 2.280 178.683 176.300 0.171 0.000 0.980 146 D CA 1.364 55.492 54.000 0.214 0.000 0.842 146 D CB -0.750 40.161 40.800 0.184 0.000 0.948 146 D HN 0.553 nan 8.370 nan 0.000 0.472 147 G N 0.345 109.209 108.800 0.107 0.000 2.403 147 G HA2 -0.139 3.822 3.960 0.002 0.000 0.216 147 G HA3 -0.139 3.822 3.960 0.002 0.000 0.216 147 G C 1.749 176.787 174.900 0.230 0.000 1.154 147 G CA 0.069 45.315 45.100 0.244 0.000 0.784 147 G HN 0.245 nan 8.290 nan 0.000 0.538 148 L N -0.794 120.485 121.223 0.093 0.000 2.093 148 L HA 0.081 4.422 4.340 0.002 0.000 0.208 148 L C 2.492 179.405 176.870 0.071 0.000 1.085 148 L CA 0.636 55.529 54.840 0.088 0.000 0.755 148 L CB -0.324 41.729 42.059 -0.010 0.000 0.904 148 L HN 0.215 nan 8.230 nan 0.000 0.435 149 F N 1.045 120.901 119.950 -0.156 0.000 2.186 149 F HA -0.209 4.319 4.527 0.003 0.000 0.299 149 F C 2.543 178.367 175.800 0.040 0.000 1.090 149 F CA 1.570 59.522 58.000 -0.080 0.000 1.307 149 F CB -0.215 38.745 39.000 -0.066 0.000 1.019 149 F HN -0.099 nan 8.300 nan 0.000 0.489 150 K N -0.472 119.941 120.400 0.022 0.000 2.032 150 K HA -0.180 4.141 4.320 0.002 0.000 0.209 150 K C 1.948 178.537 176.600 -0.017 0.000 1.048 150 K CA 2.089 58.354 56.287 -0.036 0.000 0.927 150 K CB -0.444 32.108 32.500 0.087 0.000 0.712 150 K HN 0.251 nan 8.250 nan 0.000 0.441 151 T N 0.696 115.305 114.554 0.092 0.000 2.746 151 T HA -0.108 4.243 4.350 0.002 0.000 0.267 151 T C 1.853 176.656 174.700 0.172 0.000 1.039 151 T CA 1.285 63.508 62.100 0.205 0.000 1.142 151 T CB -0.321 68.658 68.868 0.184 0.000 0.866 151 T HN 0.436 nan 8.240 nan 0.000 0.444 152 A N 1.898 124.739 122.820 0.036 0.000 1.908 152 A HA -0.149 4.172 4.320 0.002 0.000 0.218 152 A C 2.377 179.935 177.584 -0.044 0.000 1.181 152 A CA 1.281 53.327 52.037 0.015 0.000 0.627 152 A CB -0.301 18.711 19.000 0.020 0.000 0.818 152 A HN 0.213 nan 8.150 nan 0.000 0.445 153 R N -0.952 119.409 120.500 -0.231 0.000 2.161 153 R HA 0.028 4.369 4.340 0.002 0.000 0.213 153 R C 2.038 178.271 176.300 -0.113 0.000 1.055 153 R CA 1.459 57.421 56.100 -0.229 0.000 0.996 153 R CB -1.436 28.586 30.300 -0.464 0.000 0.901 153 R HN 0.541 nan 8.270 nan 0.000 0.456 154 T N 0.610 115.115 114.554 -0.083 0.000 2.812 154 T HA -0.005 4.346 4.350 0.002 0.000 0.264 154 T C 0.701 175.278 174.700 -0.205 0.000 1.042 154 T CA 0.895 62.913 62.100 -0.138 0.000 1.140 154 T CB -0.149 68.631 68.868 -0.146 0.000 0.870 154 T HN 0.058 nan 8.240 nan 0.000 0.445 155 F N 3.391 123.304 119.950 -0.062 0.000 2.954 155 F HA 0.243 4.772 4.527 0.002 0.000 0.300 155 F C 0.976 176.774 175.800 -0.004 0.000 1.206 155 F CA -0.864 57.112 58.000 -0.040 0.000 1.345 155 F CB -0.488 38.471 39.000 -0.069 0.000 1.206 155 F HN 0.082 nan 8.300 nan 0.000 0.537 156 K N -0.915 119.533 120.400 0.079 0.000 2.336 156 K HA 0.191 4.512 4.320 0.002 0.000 0.262 156 K C 0.603 177.275 176.600 0.120 0.000 0.992 156 K CA -0.512 55.825 56.287 0.083 0.000 0.927 156 K CB 0.634 33.153 32.500 0.032 0.000 0.956 156 K HN 0.135 nan 8.250 nan 0.000 0.495 157 S N 0.332 116.112 115.700 0.135 0.000 2.562 157 S HA -0.025 4.447 4.470 0.002 0.000 0.281 157 S C 1.072 175.739 174.600 0.112 0.000 1.333 157 S CA -0.230 58.066 58.200 0.161 0.000 1.052 157 S CB 0.453 63.759 63.200 0.176 0.000 0.884 157 S HN 0.715 nan 8.310 nan 0.000 0.506 158 S N 3.086 118.848 115.700 0.103 0.000 2.515 158 S HA -0.042 4.429 4.470 0.002 0.000 0.231 158 S C 1.395 176.030 174.600 0.058 0.000 0.987 158 S CA 0.570 58.797 58.200 0.046 0.000 0.936 158 S CB -0.179 63.005 63.200 -0.026 0.000 0.766 158 S HN 0.719 nan 8.310 nan 0.000 0.528 159 Q N 2.356 122.214 119.800 0.096 0.000 2.178 159 Q HA 0.286 4.628 4.340 0.002 0.000 0.197 159 Q C 0.220 176.270 176.000 0.084 0.000 0.998 159 Q CA 0.740 56.601 55.803 0.096 0.000 0.845 159 Q CB -0.266 28.554 28.738 0.136 0.000 0.943 159 Q HN 0.465 nan 8.270 nan 0.000 0.514 160 N N 1.473 120.231 118.700 0.097 0.000 2.462 160 N HA 0.158 4.899 4.740 0.002 0.000 0.242 160 N C -2.113 173.449 175.510 0.086 0.000 1.010 160 N CA -1.690 51.410 53.050 0.085 0.000 0.939 160 N CB 1.413 39.954 38.487 0.090 0.000 1.127 160 N HN 0.215 nan 8.380 nan 0.000 0.509 161 P HA -0.081 nan 4.420 nan 0.000 0.226 161 P C 0.211 177.549 177.300 0.064 0.000 1.146 161 P CA 0.870 64.006 63.100 0.060 0.000 0.773 161 P CB 0.484 32.209 31.700 0.043 0.000 0.772 162 N N -0.480 118.265 118.700 0.075 0.000 2.467 162 N HA 0.088 4.830 4.740 0.002 0.000 0.184 162 N C 0.919 176.490 175.510 0.102 0.000 1.106 162 N CA 0.460 53.560 53.050 0.084 0.000 0.892 162 N CB 0.325 38.862 38.487 0.084 0.000 0.969 162 N HN 0.309 nan 8.380 nan 0.000 0.454 163 L N -0.076 121.213 121.223 0.110 0.000 2.298 163 L HA 0.509 4.851 4.340 0.002 0.000 0.268 163 L C 0.031 176.983 176.870 0.136 0.000 1.010 163 L CA -0.811 54.109 54.840 0.134 0.000 0.812 163 L CB 1.643 43.791 42.059 0.149 0.000 1.331 163 L HN -0.079 nan 8.230 nan 0.000 0.450 164 M N 0.188 119.883 119.600 0.158 0.000 2.300 164 M HA 0.474 4.956 4.480 0.002 0.000 0.348 164 M C 0.096 176.521 176.300 0.209 0.000 1.151 164 M CA -0.433 54.965 55.300 0.163 0.000 1.046 164 M CB 1.612 34.300 32.600 0.145 0.000 1.647 164 M HN 0.616 nan 8.290 nan 0.000 0.451 165 G N 4.306 113.240 108.800 0.224 0.000 2.441 165 G HA2 -0.009 3.952 3.960 0.002 0.000 0.243 165 G HA3 -0.009 3.952 3.960 0.002 0.000 0.243 165 G C 0.481 175.513 174.900 0.220 0.000 1.281 165 G CA -0.436 44.837 45.100 0.290 0.000 0.854 165 G HN 1.101 nan 8.290 nan 0.000 0.560 166 W N 1.876 123.226 121.300 0.084 0.000 2.525 166 W HA 0.139 4.800 4.660 0.002 0.000 0.259 166 W C -0.839 175.548 176.519 -0.219 0.000 1.253 166 W CA -0.005 57.324 57.345 -0.026 0.000 1.262 166 W CB -0.616 28.865 29.460 0.035 0.000 1.122 166 W HN 0.132 nan 8.180 nan 0.000 0.607 167 V N 2.540 121.813 119.914 -1.068 0.000 2.459 167 V HA 0.279 4.401 4.120 0.002 0.000 0.295 167 V C -0.090 175.433 176.094 -0.952 0.000 1.029 167 V CA -0.892 60.588 62.300 -1.366 0.000 0.874 167 V CB 1.806 32.200 31.823 -2.382 0.000 0.985 167 V HN -0.223 nan 8.190 nan 0.000 0.438 168 V N 4.498 123.902 119.914 -0.850 0.000 2.350 168 V HA 0.824 4.946 4.120 0.002 0.000 0.276 168 V C 0.324 175.928 176.094 -0.817 0.000 1.028 168 V CA -0.173 61.493 62.300 -1.057 0.000 0.860 168 V CB 1.252 32.475 31.823 -1.000 0.000 0.990 168 V HN 1.015 nan 8.190 nan 0.000 0.453 169 A N 3.265 125.718 122.820 -0.612 0.000 2.435 169 A HA 0.647 4.968 4.320 0.002 0.000 0.304 169 A C -0.605 176.902 177.584 -0.129 0.000 1.064 169 A CA -0.583 51.263 52.037 -0.320 0.000 0.727 169 A CB 1.523 20.400 19.000 -0.205 0.000 1.284 169 A HN 0.654 nan 8.150 nan 0.000 0.415 170 D N 1.458 121.801 120.400 -0.095 0.000 2.551 170 D HA 0.403 5.045 4.640 0.002 0.000 0.223 170 D C -0.342 175.990 176.300 0.053 0.000 1.144 170 D CA 0.966 54.963 54.000 -0.005 0.000 1.025 170 D CB -0.057 40.724 40.800 -0.031 0.000 1.085 170 D HN 0.482 nan 8.370 nan 0.000 0.506 171 S N 1.895 117.635 115.700 0.067 0.000 2.548 171 S HA 0.186 4.657 4.470 0.002 0.000 0.278 171 S C 0.779 175.357 174.600 -0.037 0.000 1.150 171 S CA -0.749 57.485 58.200 0.056 0.000 0.907 171 S CB 1.079 64.394 63.200 0.190 0.000 1.108 171 S HN 0.068 nan 8.310 nan 0.000 0.459 172 K N 2.522 122.896 120.400 -0.043 0.000 2.147 172 K HA 0.011 4.332 4.320 0.002 0.000 0.205 172 K C 1.369 177.899 176.600 -0.117 0.000 1.049 172 K CA 1.035 57.255 56.287 -0.111 0.000 0.936 172 K CB -0.153 32.307 32.500 -0.068 0.000 0.722 172 K HN 0.491 nan 8.250 nan 0.000 0.446 173 K N 0.530 120.916 120.400 -0.023 0.000 2.283 173 K HA -0.010 4.311 4.320 0.002 0.000 0.202 173 K C 1.864 178.384 176.600 -0.133 0.000 1.048 173 K CA 0.885 57.188 56.287 0.027 0.000 0.948 173 K CB -0.136 32.492 32.500 0.213 0.000 0.742 173 K HN 0.124 nan 8.250 nan 0.000 0.458 174 A N 0.903 123.472 122.820 -0.418 0.000 2.123 174 A HA -0.038 4.284 4.320 0.002 0.000 0.214 174 A C 0.825 178.315 177.584 -0.156 0.000 1.152 174 A CA 0.163 51.820 52.037 -0.633 0.000 0.728 174 A CB -0.099 18.439 19.000 -0.770 0.000 0.814 174 A HN 0.284 nan 8.150 nan 0.000 0.464 175 Q N -0.257 119.333 119.800 -0.349 0.000 2.359 175 Q HA 0.393 4.734 4.340 0.002 0.000 0.249 175 Q C 0.764 176.643 176.000 -0.201 0.000 1.181 175 Q CA 0.515 55.998 55.803 -0.534 0.000 0.897 175 Q CB -0.039 28.261 28.738 -0.731 0.000 1.424 175 Q HN 0.695 nan 8.270 nan 0.000 0.478 176 G N 1.667 110.441 108.800 -0.044 0.000 2.148 176 G HA2 -0.294 3.667 3.960 0.002 0.000 0.203 176 G HA3 -0.294 3.667 3.960 0.002 0.000 0.203 176 G C 0.300 175.229 174.900 0.048 0.000 0.993 176 G CA 0.225 45.332 45.100 0.013 0.000 0.661 176 G HN 0.768 nan 8.290 nan 0.000 0.518 177 H N -0.645 118.397 119.070 -0.047 0.000 2.486 177 H HA 0.519 5.077 4.556 0.002 0.000 0.287 177 H C 0.899 176.076 175.328 -0.252 0.000 1.010 177 H CA 0.542 56.475 56.048 -0.191 0.000 1.324 177 H CB 0.088 29.621 29.762 -0.382 0.000 1.446 177 H HN 0.323 nan 8.280 nan 0.000 0.537 178 F N 1.538 121.485 119.950 -0.004 0.000 2.399 178 F HA 0.237 4.765 4.527 0.002 0.000 0.328 178 F C 0.467 176.349 175.800 0.137 0.000 1.084 178 F CA -0.999 57.021 58.000 0.032 0.000 1.053 178 F CB 0.836 39.842 39.000 0.011 0.000 1.209 178 F HN 0.234 nan 8.300 nan 0.000 0.502 179 D N -0.661 119.997 120.400 0.430 0.000 2.451 179 D HA 0.409 5.050 4.640 0.002 0.000 0.259 179 D C -0.210 176.394 176.300 0.506 0.000 1.201 179 D CA -0.743 53.493 54.000 0.394 0.000 1.028 179 D CB 0.441 41.467 40.800 0.375 0.000 1.095 179 D HN 0.441 nan 8.370 nan 0.000 0.539 180 S N -1.530 114.426 115.700 0.427 0.000 2.693 180 S HA 0.693 5.164 4.470 0.002 0.000 0.276 180 S C -0.500 174.324 174.600 0.372 0.000 1.192 180 S CA -0.796 57.629 58.200 0.376 0.000 0.994 180 S CB 0.980 64.336 63.200 0.261 0.000 1.012 180 S HN 0.937 nan 8.310 nan 0.000 0.550 181 A N 0.973 123.969 122.820 0.293 0.000 2.353 181 A HA 0.605 4.926 4.320 0.002 0.000 0.299 181 A C 0.832 178.532 177.584 0.194 0.000 1.089 181 A CA -0.699 51.477 52.037 0.231 0.000 0.736 181 A CB 0.661 19.778 19.000 0.194 0.000 1.195 181 A HN 0.841 nan 8.150 nan 0.000 0.447 182 T N 1.299 115.951 114.554 0.163 0.000 2.665 182 T HA -0.210 4.141 4.350 0.002 0.000 0.268 182 T C 1.591 176.398 174.700 0.178 0.000 1.035 182 T CA 2.423 64.621 62.100 0.163 0.000 1.151 182 T CB -0.318 68.636 68.868 0.143 0.000 0.862 182 T HN 0.895 nan 8.240 nan 0.000 0.438 183 D N 1.230 121.723 120.400 0.156 0.000 2.144 183 D HA -0.031 4.610 4.640 0.002 0.000 0.199 183 D C 2.336 178.737 176.300 0.169 0.000 0.984 183 D CA 1.328 55.419 54.000 0.152 0.000 0.834 183 D CB -1.245 39.627 40.800 0.121 0.000 0.955 183 D HN 0.464 nan 8.370 nan 0.000 0.465 184 G N 0.805 109.697 108.800 0.153 0.000 2.446 184 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 184 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 184 G C 1.393 176.408 174.900 0.191 0.000 1.168 184 G CA 1.016 46.201 45.100 0.142 0.000 0.771 184 G HN 0.206 nan 8.290 nan 0.000 0.551 185 D N 0.423 120.948 120.400 0.208 0.000 2.144 185 D HA -0.047 4.594 4.640 0.002 0.000 0.200 185 D C 2.656 179.125 176.300 0.282 0.000 0.978 185 D CA 0.423 54.558 54.000 0.226 0.000 0.833 185 D CB -0.056 40.870 40.800 0.210 0.000 0.961 185 D HN 0.287 nan 8.370 nan 0.000 0.470 186 L N 1.003 122.413 121.223 0.312 0.000 2.017 186 L HA -0.181 4.160 4.340 0.002 0.000 0.208 186 L C 2.147 179.322 176.870 0.509 0.000 1.073 186 L CA 1.104 56.200 54.840 0.428 0.000 0.745 186 L CB -0.245 42.002 42.059 0.315 0.000 0.894 186 L HN -0.104 nan 8.230 nan 0.000 0.432 187 D N -0.011 120.642 120.400 0.423 0.000 2.144 187 D HA -0.123 4.519 4.640 0.002 0.000 0.200 187 D C 2.293 178.809 176.300 0.361 0.000 0.978 187 D CA 1.182 55.455 54.000 0.455 0.000 0.833 187 D CB 0.019 41.061 40.800 0.403 0.000 0.961 187 D HN 0.311 nan 8.370 nan 0.000 0.470 188 I N 1.194 121.943 120.570 0.299 0.000 2.179 188 I HA -0.249 3.923 4.170 0.002 0.000 0.242 188 I C 2.534 178.806 176.117 0.258 0.000 1.088 188 I CA 1.028 62.487 61.300 0.265 0.000 1.357 188 I CB -0.225 37.918 38.000 0.238 0.000 1.051 188 I HN -0.088 nan 8.210 nan 0.000 0.409 189 A N 0.128 123.101 122.820 0.256 0.000 1.908 189 A HA -0.297 4.025 4.320 0.002 0.000 0.218 189 A C 2.313 180.000 177.584 0.172 0.000 1.181 189 A CA 1.688 53.821 52.037 0.160 0.000 0.627 189 A CB -1.098 17.934 19.000 0.054 0.000 0.818 189 A HN 0.537 nan 8.150 nan 0.000 0.445 190 Y N 1.776 122.186 120.300 0.183 0.000 2.224 190 Y HA -0.213 4.338 4.550 0.002 0.000 0.289 190 Y C 2.869 178.726 175.900 -0.071 0.000 1.146 190 Y CA 1.797 59.920 58.100 0.038 0.000 1.182 190 Y CB -0.354 37.889 38.460 -0.363 0.000 0.983 190 Y HN 0.441 nan 8.280 nan 0.000 0.524 191 S N -0.232 115.484 115.700 0.026 0.000 2.399 191 S HA -0.209 4.262 4.470 0.002 0.000 0.231 191 S C 1.948 176.472 174.600 -0.127 0.000 1.022 191 S CA 1.513 59.682 58.200 -0.052 0.000 0.983 191 S CB -1.006 62.330 63.200 0.227 0.000 0.803 191 S HN 0.543 nan 8.310 nan 0.000 0.480 192 L N 0.462 121.669 121.223 -0.026 0.000 2.141 192 L HA 0.056 4.397 4.340 0.002 0.000 0.209 192 L C 2.533 179.267 176.870 -0.227 0.000 1.094 192 L CA 0.875 55.678 54.840 -0.062 0.000 0.763 192 L CB -0.471 41.594 42.059 0.011 0.000 0.908 192 L HN 0.334 nan 8.230 nan 0.000 0.437 193 L N -0.850 120.154 121.223 -0.364 0.000 2.109 193 L HA -0.191 4.151 4.340 0.002 0.000 0.207 193 L C 2.432 179.026 176.870 -0.459 0.000 1.086 193 L CA 0.980 55.493 54.840 -0.545 0.000 0.760 193 L CB -0.368 41.251 42.059 -0.732 0.000 0.910 193 L HN 0.265 nan 8.230 nan 0.000 0.437 194 L N -0.273 120.614 121.223 -0.559 0.000 2.046 194 L HA -0.183 4.158 4.340 0.002 0.000 0.208 194 L C 2.917 179.552 176.870 -0.393 0.000 1.077 194 L CA 1.171 55.715 54.840 -0.493 0.000 0.747 194 L CB -0.728 40.898 42.059 -0.722 0.000 0.896 194 L HN 0.235 nan 8.230 nan 0.000 0.432 195 A N -0.411 122.048 122.820 -0.602 0.000 1.908 195 A HA -0.316 4.005 4.320 0.002 0.000 0.218 195 A C 2.117 179.431 177.584 -0.450 0.000 1.181 195 A CA 2.100 53.623 52.037 -0.857 0.000 0.627 195 A CB -0.873 17.289 19.000 -1.397 0.000 0.818 195 A HN 0.560 nan 8.150 nan 0.000 0.445 196 H N 0.001 118.912 119.070 -0.266 0.000 2.353 196 H HA -0.051 4.506 4.556 0.002 0.000 0.300 196 H C 1.630 176.946 175.328 -0.019 0.000 1.090 196 H CA 2.080 58.125 56.048 -0.004 0.000 1.327 196 H CB 0.071 29.798 29.762 -0.058 0.000 1.383 196 H HN 0.231 nan 8.280 nan 0.000 0.508 197 K N -0.043 120.230 120.400 -0.212 0.000 2.366 197 K HA -0.057 4.265 4.320 0.002 0.000 0.198 197 K C 2.084 178.490 176.600 -0.324 0.000 1.044 197 K CA 0.787 56.943 56.287 -0.217 0.000 0.973 197 K CB 0.112 32.665 32.500 0.088 0.000 0.767 197 K HN 0.409 nan 8.250 nan 0.000 0.475 198 Q N -0.767 118.800 119.800 -0.388 0.000 2.089 198 Q HA -0.032 4.309 4.340 0.002 0.000 0.195 198 Q C 0.989 176.619 176.000 -0.618 0.000 0.963 198 Q CA 1.264 56.652 55.803 -0.692 0.000 0.834 198 Q CB 0.250 28.286 28.738 -1.170 0.000 0.906 198 Q HN 0.297 nan 8.270 nan 0.000 0.452 199 W N -0.224 121.004 121.300 -0.121 0.000 2.871 199 W HA 0.572 5.233 4.660 0.002 0.000 0.340 199 W C 0.364 176.899 176.519 0.026 0.000 1.058 199 W CA 0.505 57.833 57.345 -0.028 0.000 1.633 199 W CB -0.164 29.324 29.460 0.047 0.000 1.067 199 W HN 0.284 nan 8.180 nan 0.000 0.554 200 G N 0.907 109.810 108.800 0.172 0.000 2.746 200 G HA2 -0.189 3.772 3.960 0.002 0.000 0.685 200 G HA3 -0.189 3.772 3.960 0.002 0.000 0.685 200 G C 0.111 175.219 174.900 0.347 0.000 1.350 200 G CA -0.180 44.997 45.100 0.129 0.000 0.837 200 G HN -0.061 nan 8.290 nan 0.000 0.564 201 S N 0.545 116.435 115.700 0.318 0.000 2.588 201 S HA 0.197 4.669 4.470 0.002 0.000 0.245 201 S C 1.314 175.939 174.600 0.043 0.000 1.021 201 S CA -0.236 58.078 58.200 0.189 0.000 1.006 201 S CB 0.106 63.447 63.200 0.234 0.000 0.830 201 S HN 0.569 nan 8.310 nan 0.000 0.468 202 N N 1.527 120.260 118.700 0.056 0.000 2.353 202 N HA 0.097 4.838 4.740 0.002 0.000 0.185 202 N C 1.122 176.625 175.510 -0.013 0.000 1.098 202 N CA 0.127 53.190 53.050 0.022 0.000 0.872 202 N CB 0.347 38.858 38.487 0.041 0.000 0.970 202 N HN 0.460 nan 8.380 nan 0.000 0.467 203 G N 0.417 109.193 108.800 -0.040 0.000 2.546 203 G HA2 0.066 4.027 3.960 0.002 0.000 0.239 203 G HA3 0.066 4.027 3.960 0.002 0.000 0.239 203 G C 1.019 175.859 174.900 -0.100 0.000 1.476 203 G CA 0.080 45.144 45.100 -0.060 0.000 1.064 203 G HN 0.008 nan 8.290 nan 0.000 0.561 204 T N -0.481 114.017 114.554 -0.095 0.000 2.699 204 T HA -0.095 4.257 4.350 0.002 0.000 0.268 204 T C 0.962 175.591 174.700 -0.118 0.000 1.036 204 T CA 1.054 63.109 62.100 -0.075 0.000 1.147 204 T CB -0.168 68.676 68.868 -0.040 0.000 0.862 204 T HN 0.113 nan 8.240 nan 0.000 0.446 205 V N 2.808 122.559 119.914 -0.273 0.000 2.384 205 V HA 0.339 4.461 4.120 0.002 0.000 0.287 205 V C 0.059 175.770 176.094 -0.638 0.000 1.020 205 V CA -1.186 60.874 62.300 -0.400 0.000 0.850 205 V CB 1.550 33.098 31.823 -0.457 0.000 0.987 205 V HN 0.252 nan 8.190 nan 0.000 0.436 206 N N 3.934 122.439 118.700 -0.325 0.000 2.739 206 N HA 0.137 4.879 4.740 0.002 0.000 0.266 206 N C 0.892 176.284 175.510 -0.196 0.000 1.168 206 N CA 0.147 53.064 53.050 -0.222 0.000 1.055 206 N CB -0.101 38.335 38.487 -0.086 0.000 1.393 206 N HN 0.660 nan 8.380 nan 0.000 0.514 207 Y N 0.840 121.118 120.300 -0.036 0.000 2.069 207 Y HA -0.303 4.248 4.550 0.002 0.000 0.278 207 Y C 2.040 177.858 175.900 -0.136 0.000 1.175 207 Y CA 0.860 58.905 58.100 -0.092 0.000 1.134 207 Y CB -0.073 38.387 38.460 -0.000 0.000 0.965 207 Y HN 0.382 nan 8.280 nan 0.000 0.498 208 L N 0.867 122.068 121.223 -0.037 0.000 2.012 208 L HA -0.211 4.130 4.340 0.002 0.000 0.210 208 L C 2.301 179.088 176.870 -0.138 0.000 1.073 208 L CA 1.952 56.630 54.840 -0.270 0.000 0.748 208 L CB -0.706 40.980 42.059 -0.623 0.000 0.891 208 L HN 0.041 nan 8.230 nan 0.000 0.431 209 K N -0.186 120.166 120.400 -0.080 0.000 2.057 209 K HA -0.157 4.164 4.320 0.002 0.000 0.207 209 K C 1.978 178.578 176.600 -0.002 0.000 1.049 209 K CA 1.566 57.834 56.287 -0.032 0.000 0.931 209 K CB -0.280 32.212 32.500 -0.013 0.000 0.714 209 K HN 0.375 nan 8.250 nan 0.000 0.440 210 E N 0.134 120.340 120.200 0.010 0.000 2.110 210 E HA -0.146 4.205 4.350 0.002 0.000 0.193 210 E C 1.969 178.602 176.600 0.055 0.000 0.988 210 E CA 1.261 57.708 56.400 0.079 0.000 0.804 210 E CB -0.375 29.364 29.700 0.065 0.000 0.745 210 E HN 0.425 nan 8.360 nan 0.000 0.458 211 A N 1.430 124.238 122.820 -0.020 0.000 1.873 211 A HA -0.228 4.093 4.320 0.002 0.000 0.215 211 A C 2.167 179.686 177.584 -0.108 0.000 1.186 211 A CA 1.552 53.541 52.037 -0.080 0.000 0.616 211 A CB -0.571 18.331 19.000 -0.163 0.000 0.823 211 A HN 0.214 nan 8.150 nan 0.000 0.442 212 Q N -0.372 119.382 119.800 -0.077 0.000 2.124 212 Q HA -0.185 4.157 4.340 0.002 0.000 0.202 212 Q C 1.502 177.499 176.000 -0.005 0.000 0.977 212 Q CA 1.467 57.244 55.803 -0.042 0.000 0.850 212 Q CB -0.241 28.493 28.738 -0.007 0.000 0.901 212 Q HN 0.592 nan 8.270 nan 0.000 0.429 213 D N 0.415 120.826 120.400 0.018 0.000 2.097 213 D HA -0.152 4.489 4.640 0.002 0.000 0.197 213 D C 1.777 178.109 176.300 0.052 0.000 0.984 213 D CA 1.034 55.062 54.000 0.047 0.000 0.826 213 D CB -0.155 40.684 40.800 0.065 0.000 0.973 213 D HN 0.209 nan 8.370 nan 0.000 0.460 214 M N 0.168 119.796 119.600 0.046 0.000 2.117 214 M HA -0.122 4.359 4.480 0.002 0.000 0.262 214 M C 2.049 178.354 176.300 0.008 0.000 1.065 214 M CA 1.213 56.546 55.300 0.054 0.000 1.114 214 M CB 0.057 32.704 32.600 0.079 0.000 1.361 214 M HN -0.072 nan 8.290 nan 0.000 0.408 215 I N -0.721 119.782 120.570 -0.113 0.000 2.142 215 I HA -0.280 3.891 4.170 0.002 0.000 0.240 215 I C 2.076 178.280 176.117 0.144 0.000 1.078 215 I CA 1.604 62.776 61.300 -0.215 0.000 1.343 215 I CB -0.572 37.084 38.000 -0.573 0.000 1.046 215 I HN 0.330 nan 8.210 nan 0.000 0.405 216 T N 0.187 114.823 114.554 0.136 0.000 2.814 216 T HA -0.049 4.302 4.350 0.002 0.000 0.254 216 T C 1.837 176.616 174.700 0.132 0.000 1.037 216 T CA 0.887 63.099 62.100 0.186 0.000 1.143 216 T CB -0.059 68.894 68.868 0.142 0.000 0.866 216 T HN 0.222 nan 8.240 nan 0.000 0.431 217 K N 0.609 121.068 120.400 0.098 0.000 2.296 217 K HA 0.126 4.448 4.320 0.002 0.000 0.200 217 K C 2.174 178.829 176.600 0.092 0.000 1.048 217 K CA 0.730 57.067 56.287 0.083 0.000 0.966 217 K CB 0.012 32.554 32.500 0.069 0.000 0.754 217 K HN 0.339 nan 8.250 nan 0.000 0.466 218 G N 1.054 109.919 108.800 0.108 0.000 2.765 218 G HA2 -0.011 3.950 3.960 0.002 0.000 0.218 218 G HA3 -0.011 3.950 3.960 0.002 0.000 0.218 218 G C 1.398 176.388 174.900 0.150 0.000 1.271 218 G CA -0.212 44.959 45.100 0.119 0.000 0.865 218 G HN -0.011 nan 8.290 nan 0.000 0.604 219 I N 0.982 121.670 120.570 0.197 0.000 2.179 219 I HA -0.112 4.059 4.170 0.002 0.000 0.242 219 I C 2.692 179.004 176.117 0.326 0.000 1.088 219 I CA 1.471 62.943 61.300 0.287 0.000 1.357 219 I CB -0.169 38.053 38.000 0.371 0.000 1.051 219 I HN 0.168 nan 8.210 nan 0.000 0.409 220 K N 1.540 122.157 120.400 0.361 0.000 2.026 220 K HA -0.175 4.146 4.320 0.002 0.000 0.208 220 K C 2.254 178.889 176.600 0.059 0.000 1.048 220 K CA 1.541 57.917 56.287 0.148 0.000 0.929 220 K CB -0.123 32.423 32.500 0.077 0.000 0.713 220 K HN 0.271 nan 8.250 nan 0.000 0.439 221 A N 0.332 123.200 122.820 0.081 0.000 1.902 221 A HA -0.108 4.213 4.320 0.002 0.000 0.217 221 A C 2.094 179.702 177.584 0.041 0.000 1.181 221 A CA 2.129 54.194 52.037 0.048 0.000 0.623 221 A CB -0.414 18.619 19.000 0.056 0.000 0.818 221 A HN 0.373 nan 8.150 nan 0.000 0.443 222 S N -0.685 115.052 115.700 0.061 0.000 2.483 222 S HA 0.029 4.501 4.470 0.002 0.000 0.221 222 S C 1.461 176.073 174.600 0.021 0.000 1.030 222 S CA 0.417 58.640 58.200 0.039 0.000 0.925 222 S CB -0.035 63.196 63.200 0.052 0.000 0.795 222 S HN 0.648 nan 8.310 nan 0.000 0.511 223 N N 0.757 119.496 118.700 0.065 0.000 2.348 223 N HA 0.152 4.893 4.740 0.002 0.000 0.183 223 N C -0.106 175.442 175.510 0.062 0.000 1.094 223 N CA 0.225 53.313 53.050 0.062 0.000 0.885 223 N CB 0.438 39.001 38.487 0.125 0.000 1.065 223 N HN 0.118 nan 8.380 nan 0.000 0.472 224 V N 3.251 123.197 119.914 0.054 0.000 2.427 224 V HA 0.098 4.219 4.120 0.002 0.000 0.268 224 V C 0.914 176.987 176.094 -0.036 0.000 1.046 224 V CA -0.277 62.017 62.300 -0.009 0.000 0.970 224 V CB 0.549 32.296 31.823 -0.126 0.000 1.001 224 V HN 0.275 nan 8.190 nan 0.000 0.476 225 T N 1.979 116.513 114.554 -0.034 0.000 2.816 225 T HA 0.182 4.533 4.350 0.002 0.000 0.282 225 T C 1.103 175.775 174.700 -0.047 0.000 0.993 225 T CA -0.693 61.386 62.100 -0.035 0.000 0.994 225 T CB 0.612 69.466 68.868 -0.024 0.000 1.025 225 T HN 0.511 nan 8.240 nan 0.000 0.529 226 N N 1.393 120.071 118.700 -0.037 0.000 2.453 226 N HA -0.093 4.648 4.740 0.002 0.000 0.183 226 N C 1.117 176.603 175.510 -0.039 0.000 1.041 226 N CA 1.153 54.180 53.050 -0.038 0.000 0.900 226 N CB -0.533 37.939 38.487 -0.025 0.000 0.961 226 N HN 0.840 nan 8.380 nan 0.000 0.443 227 N N 0.377 119.056 118.700 -0.036 0.000 2.314 227 N HA 0.039 4.780 4.740 0.002 0.000 0.200 227 N C -0.471 175.005 175.510 -0.057 0.000 1.135 227 N CA -0.206 52.822 53.050 -0.037 0.000 0.835 227 N CB -0.136 38.338 38.487 -0.022 0.000 0.989 227 N HN -0.151 nan 8.380 nan 0.000 0.478 228 N N -0.010 118.648 118.700 -0.071 0.000 2.740 228 N HA -0.190 4.551 4.740 0.002 0.000 0.248 228 N C -0.943 174.499 175.510 -0.113 0.000 1.062 228 N CA 0.805 53.798 53.050 -0.096 0.000 0.704 228 N CB -1.057 37.371 38.487 -0.098 0.000 0.968 228 N HN 0.669 nan 8.380 nan 0.000 0.547 229 Q N -0.564 119.182 119.800 -0.089 0.000 2.962 229 Q HA 0.714 5.055 4.340 0.002 0.000 0.282 229 Q C -0.158 175.824 176.000 -0.030 0.000 1.058 229 Q CA -0.803 54.937 55.803 -0.105 0.000 0.854 229 Q CB 1.419 30.122 28.738 -0.058 0.000 1.441 229 Q HN 0.188 nan 8.270 nan 0.000 0.497 230 L N 2.300 123.544 121.223 0.034 0.000 2.356 230 L HA 0.381 4.722 4.340 0.002 0.000 0.277 230 L C -0.421 176.517 176.870 0.114 0.000 0.996 230 L CA -0.875 54.028 54.840 0.105 0.000 0.822 230 L CB 1.300 43.468 42.059 0.181 0.000 1.256 230 L HN 0.672 nan 8.230 nan 0.000 0.413 231 N N 3.496 122.225 118.700 0.049 0.000 2.374 231 N HA 0.230 4.971 4.740 0.002 0.000 0.284 231 N C 0.567 176.073 175.510 -0.008 0.000 1.280 231 N CA -0.492 52.554 53.050 -0.006 0.000 0.963 231 N CB 0.529 38.947 38.487 -0.115 0.000 1.141 231 N HN 0.501 nan 8.380 nan 0.000 0.565 232 L N -2.343 118.816 121.223 -0.106 0.000 2.341 232 L HA 0.340 4.681 4.340 0.002 0.000 0.214 232 L C 1.152 177.972 176.870 -0.083 0.000 1.115 232 L CA 0.573 55.406 54.840 -0.013 0.000 0.820 232 L CB -0.735 41.410 42.059 0.142 0.000 0.944 232 L HN 0.849 nan 8.230 nan 0.000 0.452 233 G N -0.627 107.931 108.800 -0.404 0.000 2.349 233 G HA2 0.100 4.062 3.960 0.002 0.000 0.294 233 G HA3 0.100 4.062 3.960 0.002 0.000 0.294 233 G C -0.933 173.715 174.900 -0.419 0.000 1.380 233 G CA 0.068 44.994 45.100 -0.290 0.000 0.811 233 G HN 0.024 nan 8.290 nan 0.000 0.519 234 D N -0.698 119.643 120.400 -0.098 0.000 2.378 234 D HA -0.063 4.578 4.640 0.002 0.000 0.227 234 D C 1.703 177.997 176.300 -0.011 0.000 1.012 234 D CA 1.130 55.110 54.000 -0.034 0.000 0.905 234 D CB -0.228 40.623 40.800 0.085 0.000 0.895 234 D HN 0.668 nan 8.370 nan 0.000 0.532 235 W N 0.140 121.476 121.300 0.059 0.000 2.863 235 W HA 0.264 4.926 4.660 0.003 0.000 0.258 235 W C -0.107 176.431 176.519 0.031 0.000 1.298 235 W CA -0.552 56.817 57.345 0.040 0.000 1.451 235 W CB -0.550 28.928 29.460 0.031 0.000 1.107 235 W HN -0.210 nan 8.180 nan 0.000 0.641 236 D N 1.970 121.899 120.400 -0.785 0.000 2.354 236 D HA 0.114 4.755 4.640 0.002 0.000 0.247 236 D C -0.075 176.073 176.300 -0.252 0.000 1.138 236 D CA -0.136 53.445 54.000 -0.698 0.000 0.958 236 D CB 1.843 42.001 40.800 -1.069 0.000 1.144 236 D HN -0.189 nan 8.370 nan 0.000 0.458 237 S N 1.020 116.638 115.700 -0.137 0.000 2.572 237 S HA 0.018 4.489 4.470 0.002 0.000 0.279 237 S C 0.999 175.562 174.600 -0.062 0.000 1.341 237 S CA -0.309 57.856 58.200 -0.057 0.000 1.043 237 S CB 0.807 63.998 63.200 -0.015 0.000 0.887 237 S HN 0.435 nan 8.310 nan 0.000 0.516 238 K N 2.101 122.480 120.400 -0.034 0.000 2.362 238 K HA 0.024 4.345 4.320 0.002 0.000 0.200 238 K C 1.479 178.065 176.600 -0.024 0.000 1.046 238 K CA 1.560 57.830 56.287 -0.029 0.000 0.952 238 K CB -0.230 32.259 32.500 -0.017 0.000 0.753 238 K HN 0.574 nan 8.250 nan 0.000 0.466 239 S N -1.458 114.233 115.700 -0.016 0.000 2.593 239 S HA 0.188 4.659 4.470 0.002 0.000 0.236 239 S C 0.296 174.896 174.600 -0.000 0.000 0.991 239 S CA -0.546 57.650 58.200 -0.007 0.000 0.963 239 S CB -0.008 63.191 63.200 -0.001 0.000 0.865 239 S HN 0.130 nan 8.310 nan 0.000 0.488 240 S N 1.098 116.793 115.700 -0.009 0.000 2.558 240 S HA 0.289 4.760 4.470 0.002 0.000 0.288 240 S C 0.556 175.172 174.600 0.026 0.000 1.318 240 S CA -0.384 57.820 58.200 0.006 0.000 1.056 240 S CB 0.138 63.321 63.200 -0.029 0.000 0.853 240 S HN 0.582 nan 8.310 nan 0.000 0.505 241 L N 3.026 124.279 121.223 0.050 0.000 2.769 241 L HA 0.325 4.666 4.340 0.002 0.000 0.240 241 L C -0.276 176.645 176.870 0.085 0.000 1.163 241 L CA -0.167 54.709 54.840 0.060 0.000 0.962 241 L CB 0.233 42.323 42.059 0.052 0.000 1.258 241 L HN 0.539 nan 8.230 nan 0.000 0.513 242 D N 0.478 120.945 120.400 0.111 0.000 2.249 242 D HA 0.327 4.968 4.640 0.002 0.000 0.246 242 D C 0.039 176.448 176.300 0.182 0.000 1.114 242 D CA 0.454 54.555 54.000 0.169 0.000 0.854 242 D CB 2.112 43.099 40.800 0.312 0.000 1.132 242 D HN -0.168 nan 8.370 nan 0.000 0.461 243 T N 1.086 115.760 114.554 0.200 0.000 2.868 243 T HA 0.447 4.799 4.350 0.002 0.000 0.306 243 T C -1.267 173.521 174.700 0.147 0.000 1.224 243 T CA -0.833 61.408 62.100 0.235 0.000 1.012 243 T CB 1.411 70.486 68.868 0.344 0.000 1.221 243 T HN 0.328 nan 8.240 nan 0.000 0.499 244 R N 3.777 124.295 120.500 0.030 0.000 2.320 244 R HA 0.408 4.750 4.340 0.002 0.000 0.319 244 R C -2.145 173.785 176.300 -0.616 0.000 0.969 244 R CA -2.064 53.837 56.100 -0.331 0.000 0.857 244 R CB 1.229 31.374 30.300 -0.258 0.000 1.160 244 R HN 0.358 nan 8.270 nan 0.000 0.491 245 P HA -0.214 nan 4.420 nan 0.000 0.217 245 P C 0.828 177.535 177.300 -0.988 0.000 1.148 245 P CA 1.527 63.554 63.100 -1.790 0.000 0.834 245 P CB 0.270 31.084 31.700 -1.476 0.000 0.783 246 S N -1.978 113.358 115.700 -0.606 0.000 2.547 246 S HA -0.101 4.371 4.470 0.002 0.000 0.235 246 S C 1.272 175.749 174.600 -0.204 0.000 0.980 246 S CA 0.993 58.978 58.200 -0.360 0.000 0.941 246 S CB -0.850 62.152 63.200 -0.330 0.000 0.763 246 S HN 0.115 nan 8.310 nan 0.000 0.532 247 D N 0.329 120.621 120.400 -0.179 0.000 2.348 247 D HA 0.061 4.703 4.640 0.002 0.000 0.211 247 D C -0.299 176.102 176.300 0.169 0.000 0.998 247 D CA 0.182 54.199 54.000 0.028 0.000 0.873 247 D CB -0.181 40.689 40.800 0.117 0.000 0.925 247 D HN 0.535 nan 8.370 nan 0.000 0.524 248 W N 1.629 122.851 121.300 -0.130 0.000 1.371 248 W HA 0.235 4.896 4.660 0.003 0.000 0.482 248 W C 0.190 176.567 176.519 -0.237 0.000 0.640 248 W CA -0.691 56.556 57.345 -0.162 0.000 2.164 248 W CB -1.657 27.707 29.460 -0.160 0.000 1.613 248 W HN -0.076 nan 8.180 nan 0.000 0.212 249 M N 2.495 122.040 119.600 -0.092 0.000 3.237 249 M HA -0.002 4.480 4.480 0.002 0.000 0.266 249 M C 1.439 177.545 176.300 -0.322 0.000 1.456 249 M CA -0.033 55.062 55.300 -0.342 0.000 1.593 249 M CB 0.211 32.414 32.600 -0.660 0.000 1.129 249 M HN 0.012 nan 8.290 nan 0.000 0.547 250 M N 0.253 119.708 119.600 -0.241 0.000 2.088 250 M HA -0.212 4.270 4.480 0.002 0.000 0.256 250 M C 2.357 178.526 176.300 -0.219 0.000 1.071 250 M CA 2.427 57.600 55.300 -0.212 0.000 1.097 250 M CB -1.709 30.791 32.600 -0.168 0.000 1.315 250 M HN 0.675 nan 8.290 nan 0.000 0.406 251 S N -1.040 114.534 115.700 -0.210 0.000 2.419 251 S HA -0.163 4.309 4.470 0.002 0.000 0.233 251 S C 1.727 176.253 174.600 -0.123 0.000 1.016 251 S CA 1.214 59.342 58.200 -0.121 0.000 0.974 251 S CB -0.717 62.440 63.200 -0.072 0.000 0.786 251 S HN 0.461 nan 8.310 nan 0.000 0.492 252 H N 2.082 120.854 119.070 -0.496 0.000 2.326 252 H HA 0.213 4.770 4.556 0.002 0.000 0.301 252 H C 2.052 176.872 175.328 -0.846 0.000 1.081 252 H CA 1.415 57.054 56.048 -0.682 0.000 1.334 252 H CB -0.647 28.651 29.762 -0.774 0.000 1.385 252 H HN 0.323 nan 8.280 nan 0.000 0.504 253 L N -0.101 120.751 121.223 -0.618 0.000 2.131 253 L HA -0.168 4.173 4.340 0.002 0.000 0.210 253 L C 2.527 179.283 176.870 -0.189 0.000 1.092 253 L CA 0.981 55.508 54.840 -0.521 0.000 0.759 253 L CB -0.337 41.631 42.059 -0.152 0.000 0.903 253 L HN 0.202 nan 8.230 nan 0.000 0.435 254 R N 0.502 120.854 120.500 -0.248 0.000 2.073 254 R HA -0.114 4.228 4.340 0.002 0.000 0.234 254 R C 2.381 178.677 176.300 -0.007 0.000 1.134 254 R CA 1.573 57.492 56.100 -0.303 0.000 0.952 254 R CB -0.798 28.792 30.300 -1.183 0.000 0.850 254 R HN 0.371 nan 8.270 nan 0.000 0.433 255 A N 0.884 123.774 122.820 0.117 0.000 1.930 255 A HA -0.124 4.197 4.320 0.002 0.000 0.217 255 A C 1.973 179.873 177.584 0.527 0.000 1.175 255 A CA 1.009 53.317 52.037 0.451 0.000 0.627 255 A CB -0.556 18.814 19.000 0.618 0.000 0.815 255 A HN 0.124 nan 8.150 nan 0.000 0.443 256 F N -1.195 118.783 119.950 0.046 0.000 2.126 256 F HA -0.167 4.361 4.527 0.002 0.000 0.299 256 F C 2.227 178.032 175.800 0.008 0.000 1.096 256 F CA 0.840 58.713 58.000 -0.212 0.000 1.255 256 F CB -1.503 36.886 39.000 -1.019 0.000 0.997 256 F HN 0.496 nan 8.300 nan 0.000 0.479 257 Y N 1.422 121.877 120.300 0.260 0.000 2.114 257 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 257 Y C 2.243 178.269 175.900 0.210 0.000 1.143 257 Y CA 1.966 60.256 58.100 0.318 0.000 1.135 257 Y CB -0.731 37.875 38.460 0.243 0.000 0.980 257 Y HN 0.179 nan 8.280 nan 0.000 0.499 258 E N -0.973 119.172 120.200 -0.092 0.000 2.153 258 E HA -0.205 4.146 4.350 0.002 0.000 0.194 258 E C 1.714 178.112 176.600 -0.337 0.000 0.988 258 E CA 1.378 57.592 56.400 -0.309 0.000 0.811 258 E CB -0.415 29.192 29.700 -0.155 0.000 0.746 258 E HN 0.503 nan 8.360 nan 0.000 0.466 259 F N 0.210 120.152 119.950 -0.013 0.000 2.765 259 F HA 0.021 4.550 4.527 0.004 0.000 0.302 259 F C 2.274 178.058 175.800 -0.026 0.000 1.111 259 F CA 1.044 59.039 58.000 -0.009 0.000 1.359 259 F CB 0.458 39.468 39.000 0.017 0.000 1.097 259 F HN 0.028 nan 8.300 nan 0.000 0.577 260 T N -5.636 108.988 114.554 0.117 0.000 2.964 260 T HA 0.379 4.730 4.350 0.002 0.000 0.250 260 T C 1.817 176.551 174.700 0.056 0.000 0.982 260 T CA 0.601 62.774 62.100 0.122 0.000 0.959 260 T CB 0.390 69.401 68.868 0.239 0.000 1.141 260 T HN 0.207 nan 8.240 nan 0.000 0.494 261 G N 1.700 110.450 108.800 -0.082 0.000 2.179 261 G HA2 -0.219 3.743 3.960 0.002 0.000 0.260 261 G HA3 -0.219 3.743 3.960 0.002 0.000 0.260 261 G C -0.210 174.763 174.900 0.122 0.000 0.977 261 G CA 0.200 45.213 45.100 -0.145 0.000 0.641 261 G HN 0.724 nan 8.290 nan 0.000 0.533 262 D N 0.564 121.129 120.400 0.275 0.000 2.352 262 D HA 0.284 4.926 4.640 0.002 0.000 0.245 262 D C 1.465 178.032 176.300 0.445 0.000 1.224 262 D CA -0.444 53.745 54.000 0.315 0.000 0.879 262 D CB 0.707 41.681 40.800 0.289 0.000 1.057 262 D HN 0.081 nan 8.370 nan 0.000 0.491 263 K N 2.445 123.027 120.400 0.304 0.000 2.360 263 K HA -0.101 4.221 4.320 0.002 0.000 0.201 263 K C 1.123 177.724 176.600 0.003 0.000 1.046 263 K CA 0.675 57.053 56.287 0.151 0.000 0.945 263 K CB -0.009 32.530 32.500 0.065 0.000 0.750 263 K HN 0.431 nan 8.250 nan 0.000 0.464 264 T N 0.028 114.525 114.554 -0.096 0.000 2.699 264 T HA -0.189 4.163 4.350 0.002 0.000 0.268 264 T C 1.382 175.896 174.700 -0.311 0.000 1.036 264 T CA 1.925 63.845 62.100 -0.299 0.000 1.147 264 T CB -0.332 68.206 68.868 -0.550 0.000 0.862 264 T HN 0.474 nan 8.240 nan 0.000 0.446 265 W N 1.020 122.391 121.300 0.118 0.000 2.374 265 W HA 0.110 4.771 4.660 0.001 0.000 0.288 265 W C 2.069 178.583 176.519 -0.008 0.000 1.218 265 W CA 0.020 57.431 57.345 0.111 0.000 1.245 265 W CB -0.501 29.110 29.460 0.252 0.000 1.126 265 W HN 0.208 nan 8.180 nan 0.000 0.545 266 L N -0.605 120.661 121.223 0.072 0.000 2.109 266 L HA -0.133 4.209 4.340 0.002 0.000 0.207 266 L C 2.341 179.175 176.870 -0.060 0.000 1.086 266 L CA 1.231 56.020 54.840 -0.084 0.000 0.760 266 L CB -1.232 40.646 42.059 -0.301 0.000 0.910 266 L HN -0.077 nan 8.230 nan 0.000 0.437 267 T N -0.330 114.181 114.554 -0.071 0.000 2.746 267 T HA -0.148 4.204 4.350 0.002 0.000 0.267 267 T C 2.028 176.684 174.700 -0.074 0.000 1.039 267 T CA 1.257 63.312 62.100 -0.076 0.000 1.142 267 T CB -0.175 68.637 68.868 -0.093 0.000 0.866 267 T HN 0.048 nan 8.240 nan 0.000 0.444 268 V N 1.294 121.167 119.914 -0.068 0.000 2.307 268 V HA -0.124 3.997 4.120 0.002 0.000 0.245 268 V C 2.391 178.424 176.094 -0.101 0.000 1.045 268 V CA 1.392 63.645 62.300 -0.079 0.000 1.024 268 V CB -0.612 31.206 31.823 -0.009 0.000 0.651 268 V HN 0.466 nan 8.190 nan 0.000 0.449 269 I N 0.605 121.149 120.570 -0.042 0.000 2.118 269 I HA -0.283 3.888 4.170 0.002 0.000 0.241 269 I C 2.431 178.544 176.117 -0.008 0.000 1.070 269 I CA 1.780 63.042 61.300 -0.063 0.000 1.327 269 I CB -0.588 37.418 38.000 0.009 0.000 1.034 269 I HN 0.373 nan 8.210 nan 0.000 0.405 270 N N 0.842 119.560 118.700 0.030 0.000 2.149 270 N HA -0.220 4.521 4.740 0.002 0.000 0.188 270 N C 1.640 177.161 175.510 0.018 0.000 1.019 270 N CA 1.552 54.641 53.050 0.065 0.000 0.857 270 N CB -0.772 37.719 38.487 0.008 0.000 0.997 270 N HN 0.377 nan 8.380 nan 0.000 0.426 271 N N 0.901 119.563 118.700 -0.063 0.000 2.142 271 N HA 0.021 4.762 4.740 0.002 0.000 0.186 271 N C 1.711 177.106 175.510 -0.193 0.000 1.023 271 N CA 0.575 53.564 53.050 -0.102 0.000 0.852 271 N CB -0.153 38.262 38.487 -0.121 0.000 0.998 271 N HN 0.154 nan 8.380 nan 0.000 0.424 272 L N -0.816 120.199 121.223 -0.346 0.000 2.131 272 L HA -0.170 4.171 4.340 0.002 0.000 0.210 272 L C 1.676 178.291 176.870 -0.425 0.000 1.092 272 L CA 0.926 55.355 54.840 -0.685 0.000 0.759 272 L CB -0.521 40.964 42.059 -0.957 0.000 0.903 272 L HN 0.251 nan 8.230 nan 0.000 0.435 273 Y N 0.414 120.623 120.300 -0.151 0.000 2.242 273 Y HA -0.233 4.319 4.550 0.002 0.000 0.291 273 Y C 2.478 178.397 175.900 0.031 0.000 1.137 273 Y CA 1.162 59.248 58.100 -0.024 0.000 1.181 273 Y CB -0.360 38.075 38.460 -0.042 0.000 0.989 273 Y HN 0.225 nan 8.280 nan 0.000 0.527 274 D N -0.756 119.726 120.400 0.136 0.000 2.117 274 D HA -0.152 4.490 4.640 0.002 0.000 0.197 274 D C 2.382 178.751 176.300 0.116 0.000 0.987 274 D CA 1.319 55.382 54.000 0.104 0.000 0.829 274 D CB -0.438 40.389 40.800 0.045 0.000 0.961 274 D HN 0.161 nan 8.370 nan 0.000 0.460 275 V N 0.510 120.451 119.914 0.046 0.000 2.343 275 V HA -0.262 3.859 4.120 0.002 0.000 0.247 275 V C 2.197 178.450 176.094 0.264 0.000 1.051 275 V CA 1.348 63.701 62.300 0.088 0.000 1.036 275 V CB -0.676 31.098 31.823 -0.082 0.000 0.654 275 V HN 0.197 nan 8.190 nan 0.000 0.451 276 Y N 1.303 121.721 120.300 0.197 0.000 2.097 276 Y HA -0.302 4.249 4.550 0.002 0.000 0.282 276 Y C 2.765 178.841 175.900 0.294 0.000 1.152 276 Y CA 2.408 60.712 58.100 0.340 0.000 1.136 276 Y CB -0.291 38.367 38.460 0.329 0.000 0.975 276 Y HN 0.232 nan 8.280 nan 0.000 0.498 277 T N -0.070 114.781 114.554 0.495 0.000 2.746 277 T HA -0.284 4.067 4.350 0.002 0.000 0.267 277 T C 1.743 176.593 174.700 0.249 0.000 1.039 277 T CA 1.682 63.989 62.100 0.346 0.000 1.142 277 T CB -0.359 68.644 68.868 0.224 0.000 0.866 277 T HN 0.458 nan 8.240 nan 0.000 0.444 278 Q N -0.233 119.699 119.800 0.220 0.000 2.124 278 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 278 Q C 2.021 178.140 176.000 0.199 0.000 0.977 278 Q CA 1.326 57.227 55.803 0.164 0.000 0.850 278 Q CB -0.293 28.530 28.738 0.142 0.000 0.901 278 Q HN 0.599 nan 8.270 nan 0.000 0.429 279 F N 0.053 120.081 119.950 0.130 0.000 2.084 279 F HA -0.190 4.338 4.527 0.002 0.000 0.296 279 F C 2.554 178.443 175.800 0.147 0.000 1.111 279 F CA 1.762 59.861 58.000 0.165 0.000 1.224 279 F CB -0.594 38.437 39.000 0.052 0.000 0.991 279 F HN 0.084 nan 8.300 nan 0.000 0.471 280 S N 0.388 116.333 115.700 0.408 0.000 2.368 280 S HA -0.204 4.267 4.470 0.002 0.000 0.225 280 S C 1.850 176.494 174.600 0.074 0.000 1.030 280 S CA 1.667 60.025 58.200 0.263 0.000 0.999 280 S CB -0.585 62.814 63.200 0.331 0.000 0.844 280 S HN 0.485 nan 8.310 nan 0.000 0.459 281 N N 1.204 119.943 118.700 0.064 0.000 2.272 281 N HA -0.075 4.666 4.740 0.002 0.000 0.185 281 N C 1.598 177.037 175.510 -0.119 0.000 1.014 281 N CA 1.016 54.059 53.050 -0.012 0.000 0.870 281 N CB -0.234 38.257 38.487 0.006 0.000 0.975 281 N HN 0.581 nan 8.380 nan 0.000 0.433 282 K N -0.825 119.443 120.400 -0.219 0.000 2.214 282 K HA 0.052 4.374 4.320 0.002 0.000 0.201 282 K C 0.938 177.135 176.600 -0.671 0.000 1.049 282 K CA 0.474 56.472 56.287 -0.482 0.000 0.978 282 K CB 0.108 32.203 32.500 -0.675 0.000 0.842 282 K HN 0.085 nan 8.250 nan 0.000 0.474 283 Y N -0.013 120.066 120.300 -0.367 0.000 2.458 283 Y HA 0.156 4.707 4.550 0.002 0.000 0.254 283 Y C 0.604 176.362 175.900 -0.236 0.000 1.120 283 Y CA -0.013 57.849 58.100 -0.397 0.000 1.282 283 Y CB 1.179 39.165 38.460 -0.790 0.000 1.109 283 Y HN 0.049 nan 8.280 nan 0.000 0.526 284 S N -1.213 114.456 115.700 -0.052 0.000 2.569 284 S HA 0.230 4.701 4.470 0.002 0.000 0.215 284 S C -2.266 172.299 174.600 -0.058 0.000 1.096 284 S CA -0.931 57.245 58.200 -0.040 0.000 1.183 284 S CB 0.367 63.585 63.200 0.030 0.000 1.324 284 S HN -0.034 nan 8.310 nan 0.000 0.421 285 P HA -0.081 nan 4.420 nan 0.000 0.221 285 P C 0.443 177.707 177.300 -0.061 0.000 1.145 285 P CA 1.143 64.208 63.100 -0.059 0.000 0.795 285 P CB 0.028 31.684 31.700 -0.073 0.000 0.775 286 N N -1.005 117.637 118.700 -0.097 0.000 2.368 286 N HA -0.007 4.734 4.740 0.002 0.000 0.178 286 N C 1.687 177.087 175.510 -0.182 0.000 1.076 286 N CA 1.433 54.426 53.050 -0.096 0.000 0.889 286 N CB -0.233 38.210 38.487 -0.073 0.000 1.040 286 N HN 0.311 nan 8.380 nan 0.000 0.463 287 T N -3.540 110.797 114.554 -0.362 0.000 3.000 287 T HA 0.286 4.638 4.350 0.002 0.000 0.248 287 T C 1.463 175.960 174.700 -0.339 0.000 1.034 287 T CA 0.839 62.514 62.100 -0.707 0.000 1.060 287 T CB 0.450 68.526 68.868 -1.321 0.000 0.983 287 T HN 0.179 nan 8.240 nan 0.000 0.482 288 G N 1.678 110.387 108.800 -0.150 0.000 2.162 288 G HA2 -0.211 3.750 3.960 0.002 0.000 0.260 288 G HA3 -0.211 3.750 3.960 0.002 0.000 0.260 288 G C 0.002 174.958 174.900 0.093 0.000 0.976 288 G CA 0.428 45.553 45.100 0.041 0.000 0.655 288 G HN 0.659 nan 8.290 nan 0.000 0.533 289 L N -0.565 120.601 121.223 -0.095 0.000 2.468 289 L HA 0.783 5.124 4.340 0.002 0.000 0.254 289 L C 0.887 177.776 176.870 0.032 0.000 1.171 289 L CA -0.751 54.032 54.840 -0.094 0.000 0.809 289 L CB 1.019 42.862 42.059 -0.359 0.000 1.155 289 L HN 0.242 nan 8.230 nan 0.000 0.473 290 I N -0.855 119.721 120.570 0.010 0.000 2.969 290 I HA 0.307 4.478 4.170 0.002 0.000 0.307 290 I C -0.159 175.868 176.117 -0.150 0.000 1.149 290 I CA -0.363 60.738 61.300 -0.332 0.000 1.008 290 I CB 2.383 39.850 38.000 -0.888 0.000 1.232 290 I HN 0.756 nan 8.210 nan 0.000 0.435 291 S N 2.740 118.263 115.700 -0.295 0.000 2.617 291 S HA 0.214 4.685 4.470 0.002 0.000 0.269 291 S C 0.466 174.905 174.600 -0.267 0.000 1.292 291 S CA -0.483 57.653 58.200 -0.107 0.000 1.010 291 S CB 1.336 64.549 63.200 0.021 0.000 0.944 291 S HN 0.664 nan 8.310 nan 0.000 0.536 292 D N 0.263 120.566 120.400 -0.161 0.000 2.133 292 D HA 0.036 4.677 4.640 0.002 0.000 0.195 292 D C -0.329 175.555 176.300 -0.694 0.000 0.997 292 D CA 1.643 55.433 54.000 -0.350 0.000 0.840 292 D CB -0.179 40.581 40.800 -0.067 0.000 0.947 292 D HN 0.535 nan 8.370 nan 0.000 0.452 293 F N -1.371 118.471 119.950 -0.180 0.000 2.576 293 F HA 0.488 5.016 4.527 0.002 0.000 0.313 293 F C -0.246 175.352 175.800 -0.336 0.000 1.078 293 F CA -1.061 56.787 58.000 -0.253 0.000 0.921 293 F CB 1.963 40.803 39.000 -0.267 0.000 1.232 293 F HN -0.456 nan 8.300 nan 0.000 0.459 294 V N 2.878 122.711 119.914 -0.136 0.000 2.735 294 V HA 0.805 4.927 4.120 0.002 0.000 0.310 294 V C -0.872 175.172 176.094 -0.085 0.000 1.061 294 V CA -0.847 61.379 62.300 -0.124 0.000 0.913 294 V CB 2.193 33.934 31.823 -0.137 0.000 1.005 294 V HN 0.661 nan 8.190 nan 0.000 0.428 295 V N 1.340 121.211 119.914 -0.072 0.000 3.040 295 V HA 0.851 4.972 4.120 0.002 0.000 0.312 295 V C -0.565 175.541 176.094 0.020 0.000 1.115 295 V CA -1.025 61.246 62.300 -0.048 0.000 0.998 295 V CB 1.615 33.364 31.823 -0.123 0.000 1.042 295 V HN 0.936 nan 8.190 nan 0.000 0.433 296 K N 0.575 120.998 120.400 0.038 0.000 1.004 296 K HA -0.225 4.096 4.320 0.002 0.000 0.819 296 K C -0.583 176.055 176.600 0.064 0.000 2.144 296 K CA 0.985 57.302 56.287 0.049 0.000 1.464 296 K CB -0.653 31.872 32.500 0.042 0.000 2.730 296 K HN 1.296 nan 8.250 nan 0.000 0.209 297 N N 0.898 119.632 118.700 0.057 0.000 2.533 297 N HA 0.339 5.080 4.740 0.002 0.000 0.289 297 N C -2.748 172.794 175.510 0.053 0.000 1.103 297 N CA -1.386 51.699 53.050 0.059 0.000 0.877 297 N CB 1.112 39.623 38.487 0.041 0.000 1.419 297 N HN 0.395 nan 8.380 nan 0.000 0.517 298 P HA 0.234 nan 4.420 nan 0.000 0.268 298 P C -2.760 174.614 177.300 0.123 0.000 1.208 298 P CA -0.754 62.401 63.100 0.091 0.000 0.777 298 P CB -0.095 31.657 31.700 0.087 0.000 0.875 299 P HA 0.114 nan 4.420 nan 0.000 0.271 299 P C -0.671 176.764 177.300 0.226 0.000 1.216 299 P CA 0.208 63.445 63.100 0.228 0.000 0.776 299 P CB 0.931 32.830 31.700 0.332 0.000 0.881 300 Q N 2.574 122.432 119.800 0.096 0.000 2.456 300 Q HA 0.478 4.819 4.340 0.002 0.000 0.283 300 Q C -2.691 173.225 176.000 -0.139 0.000 1.084 300 Q CA -2.413 53.233 55.803 -0.262 0.000 0.801 300 Q CB 1.870 30.491 28.738 -0.196 0.000 1.434 300 Q HN 0.297 nan 8.270 nan 0.000 0.419 301 P HA 0.038 nan 4.420 nan 0.000 0.271 301 P C -1.075 176.149 177.300 -0.126 0.000 1.216 301 P CA 0.184 63.246 63.100 -0.062 0.000 0.776 301 P CB 0.518 32.124 31.700 -0.157 0.000 0.881 302 A N 5.659 128.395 122.820 -0.139 0.000 2.406 302 A HA 0.377 4.698 4.320 0.002 0.000 0.243 302 A C -1.924 175.589 177.584 -0.118 0.000 1.082 302 A CA -0.922 50.947 52.037 -0.279 0.000 0.786 302 A CB -1.135 17.529 19.000 -0.560 0.000 1.029 302 A HN 0.432 nan 8.150 nan 0.000 0.495 303 P HA 0.182 nan 4.420 nan 0.000 0.274 303 P C -0.738 176.595 177.300 0.056 0.000 1.256 303 P CA -0.357 62.756 63.100 0.021 0.000 0.795 303 P CB 0.527 32.266 31.700 0.065 0.000 1.038 304 K N 0.372 120.788 120.400 0.028 0.000 2.319 304 K HA 0.042 4.364 4.320 0.002 0.000 0.265 304 K C 0.225 176.830 176.600 0.009 0.000 1.000 304 K CA 0.065 56.351 56.287 -0.002 0.000 0.943 304 K CB -0.195 32.275 32.500 -0.051 0.000 0.950 304 K HN 0.466 nan 8.250 nan 0.000 0.485 305 D N 0.739 121.125 120.400 -0.023 0.000 2.870 305 D HA -0.234 4.407 4.640 0.002 0.000 0.228 305 D C -0.501 175.796 176.300 -0.005 0.000 1.147 305 D CA 0.836 54.814 54.000 -0.036 0.000 0.757 305 D CB -1.567 39.197 40.800 -0.060 0.000 1.091 305 D HN 0.449 nan 8.370 nan 0.000 0.429 306 F N 0.930 120.804 119.950 -0.126 0.000 2.571 306 F HA 0.125 4.653 4.527 0.002 0.000 0.384 306 F C 1.681 177.318 175.800 -0.272 0.000 1.058 306 F CA -0.029 57.855 58.000 -0.192 0.000 1.200 306 F CB 0.217 39.076 39.000 -0.235 0.000 1.077 306 F HN 0.134 nan 8.300 nan 0.000 0.558 307 L N 5.297 126.046 121.223 -0.791 0.000 4.137 307 L HA -0.403 3.938 4.340 0.002 0.000 0.421 307 L C 0.497 177.150 176.870 -0.360 0.000 1.162 307 L CA 0.804 55.250 54.840 -0.655 0.000 0.978 307 L CB -1.634 39.916 42.059 -0.849 0.000 1.957 307 L HN 0.786 nan 8.230 nan 0.000 0.978 308 D N -0.604 119.650 120.400 -0.242 0.000 2.811 308 D HA -0.193 4.448 4.640 0.002 0.000 0.231 308 D C 1.365 177.603 176.300 -0.104 0.000 1.157 308 D CA 1.283 55.198 54.000 -0.141 0.000 0.716 308 D CB -0.014 40.712 40.800 -0.123 0.000 1.077 308 D HN 0.575 nan 8.370 nan 0.000 0.428 309 E N -0.484 119.659 120.200 -0.096 0.000 2.072 309 E HA -0.041 4.310 4.350 0.002 0.000 0.190 309 E C 1.253 177.899 176.600 0.077 0.000 0.982 309 E CA 1.283 57.685 56.400 0.004 0.000 0.803 309 E CB 0.206 29.959 29.700 0.088 0.000 0.755 309 E HN 0.577 nan 8.360 nan 0.000 0.453 310 S N -1.745 113.992 115.700 0.063 0.000 2.627 310 S HA 0.173 4.644 4.470 0.002 0.000 0.268 310 S C 0.012 174.535 174.600 -0.130 0.000 1.130 310 S CA -0.753 57.464 58.200 0.029 0.000 0.819 310 S CB 1.106 64.427 63.200 0.202 0.000 1.100 310 S HN -0.033 nan 8.310 nan 0.000 0.465 311 E N -0.593 119.358 120.200 -0.416 0.000 2.502 311 E HA 0.116 4.468 4.350 0.002 0.000 0.194 311 E C -0.375 175.772 176.600 -0.755 0.000 1.062 311 E CA 0.472 56.497 56.400 -0.625 0.000 0.867 311 E CB -0.007 29.199 29.700 -0.823 0.000 0.888 311 E HN 0.645 nan 8.360 nan 0.000 0.510 312 Y N -1.026 119.170 120.300 -0.173 0.000 2.720 312 Y HA 0.111 4.663 4.550 0.002 0.000 0.268 312 Y C 1.729 177.626 175.900 -0.004 0.000 1.142 312 Y CA 0.038 58.017 58.100 -0.203 0.000 1.193 312 Y CB 0.017 38.076 38.460 -0.669 0.000 1.176 312 Y HN 0.013 nan 8.280 nan 0.000 0.542 313 T N -2.673 111.977 114.554 0.161 0.000 3.051 313 T HA -0.175 4.176 4.350 0.002 0.000 0.269 313 T C 1.427 176.249 174.700 0.204 0.000 1.127 313 T CA 1.341 63.619 62.100 0.297 0.000 1.107 313 T CB -0.231 68.849 68.868 0.355 0.000 0.898 313 T HN 0.453 nan 8.240 nan 0.000 0.517 314 N N 1.745 120.524 118.700 0.131 0.000 2.336 314 N HA 0.308 5.050 4.740 0.002 0.000 0.189 314 N C 0.363 175.952 175.510 0.132 0.000 1.113 314 N CA 0.129 53.233 53.050 0.090 0.000 0.858 314 N CB 0.075 38.593 38.487 0.053 0.000 0.970 314 N HN 0.614 nan 8.380 nan 0.000 0.471 315 A N -0.109 122.823 122.820 0.187 0.000 2.414 315 A HA 0.484 4.806 4.320 0.002 0.000 0.278 315 A C -1.508 176.253 177.584 0.295 0.000 1.228 315 A CA -0.804 51.378 52.037 0.242 0.000 0.857 315 A CB 0.299 19.457 19.000 0.263 0.000 1.389 315 A HN 0.208 nan 8.150 nan 0.000 0.452 316 Y N 1.071 121.510 120.300 0.231 0.000 2.627 316 Y HA 0.434 4.985 4.550 0.002 0.000 0.347 316 Y C -0.502 175.658 175.900 0.433 0.000 1.099 316 Y CA 0.447 58.698 58.100 0.252 0.000 1.408 316 Y CB -0.427 38.201 38.460 0.279 0.000 1.247 316 Y HN 0.619 nan 8.280 nan 0.000 0.506 317 Y N 2.644 122.950 120.300 0.010 0.000 3.042 317 Y HA 0.181 4.732 4.550 0.002 0.000 0.339 317 Y C 0.669 176.560 175.900 -0.015 0.000 1.299 317 Y CA -1.451 56.759 58.100 0.184 0.000 1.059 317 Y CB -0.025 38.611 38.460 0.294 0.000 1.361 317 Y HN 0.459 nan 8.280 nan 0.000 0.755 318 Y N 0.553 120.623 120.300 -0.384 0.000 2.256 318 Y HA -0.262 4.289 4.550 0.002 0.000 0.288 318 Y C 2.206 177.925 175.900 -0.303 0.000 1.155 318 Y CA 1.811 59.678 58.100 -0.388 0.000 1.203 318 Y CB -0.103 38.161 38.460 -0.326 0.000 0.980 318 Y HN 0.491 nan 8.280 nan 0.000 0.530 319 N N -0.233 118.407 118.700 -0.100 0.000 2.109 319 N HA -0.123 4.618 4.740 0.002 0.000 0.188 319 N C 2.024 177.276 175.510 -0.430 0.000 1.034 319 N CA 1.272 54.190 53.050 -0.219 0.000 0.846 319 N CB -0.467 37.828 38.487 -0.321 0.000 1.010 319 N HN 0.313 nan 8.380 nan 0.000 0.425 320 A N 1.233 123.736 122.820 -0.527 0.000 2.121 320 A HA -0.097 4.224 4.320 0.002 0.000 0.218 320 A C 2.290 179.325 177.584 -0.915 0.000 1.154 320 A CA 1.537 53.181 52.037 -0.656 0.000 0.679 320 A CB -0.592 18.060 19.000 -0.579 0.000 0.795 320 A HN 0.452 nan 8.150 nan 0.000 0.458 321 S N 0.287 115.273 115.700 -1.190 0.000 2.420 321 S HA -0.237 4.234 4.470 0.002 0.000 0.237 321 S C 1.818 175.913 174.600 -0.841 0.000 1.023 321 S CA 1.455 58.850 58.200 -1.342 0.000 0.991 321 S CB -0.452 61.518 63.200 -2.050 0.000 0.792 321 S HN 0.685 nan 8.310 nan 0.000 0.488 322 R N 0.355 120.397 120.500 -0.765 0.000 2.200 322 R HA 0.194 4.535 4.340 0.002 0.000 0.208 322 R C 2.145 178.274 176.300 -0.284 0.000 1.033 322 R CA 0.754 56.438 56.100 -0.693 0.000 1.000 322 R CB -0.525 29.207 30.300 -0.948 0.000 0.906 322 R HN 0.320 nan 8.270 nan 0.000 0.462 323 V N 1.920 121.672 119.914 -0.270 0.000 2.282 323 V HA -0.210 3.911 4.120 0.002 0.000 0.249 323 V C -0.845 175.220 176.094 -0.049 0.000 1.057 323 V CA 2.029 64.248 62.300 -0.135 0.000 1.032 323 V CB -1.104 30.668 31.823 -0.086 0.000 0.645 323 V HN 0.212 nan 8.190 nan 0.000 0.447 324 P HA -0.181 nan 4.420 nan 0.000 0.216 324 P C 1.857 179.142 177.300 -0.024 0.000 1.150 324 P CA 1.340 64.452 63.100 0.020 0.000 0.843 324 P CB -0.061 31.669 31.700 0.049 0.000 0.787 325 L N -0.808 120.389 121.223 -0.043 0.000 2.044 325 L HA -0.070 4.272 4.340 0.002 0.000 0.205 325 L C 2.227 178.935 176.870 -0.270 0.000 1.075 325 L CA 1.863 56.621 54.840 -0.137 0.000 0.747 325 L CB -0.812 41.181 42.059 -0.110 0.000 0.903 325 L HN -0.238 nan 8.230 nan 0.000 0.435 326 R N 0.057 120.442 120.500 -0.191 0.000 2.105 326 R HA -0.114 4.227 4.340 0.002 0.000 0.239 326 R C 2.152 178.310 176.300 -0.238 0.000 1.135 326 R CA 1.525 57.471 56.100 -0.257 0.000 0.967 326 R CB -1.002 29.188 30.300 -0.182 0.000 0.861 326 R HN 0.404 nan 8.270 nan 0.000 0.442 327 I N -0.126 120.355 120.570 -0.149 0.000 2.235 327 I HA -0.137 4.034 4.170 0.002 0.000 0.241 327 I C 2.468 178.543 176.117 -0.071 0.000 1.085 327 I CA 0.739 61.982 61.300 -0.095 0.000 1.378 327 I CB -1.259 36.693 38.000 -0.079 0.000 1.076 327 I HN -0.080 nan 8.210 nan 0.000 0.415 328 V N 1.136 120.998 119.914 -0.086 0.000 2.568 328 V HA -0.263 3.859 4.120 0.002 0.000 0.253 328 V C 2.517 178.554 176.094 -0.095 0.000 1.072 328 V CA 1.492 63.776 62.300 -0.025 0.000 1.084 328 V CB -0.261 31.587 31.823 0.040 0.000 0.676 328 V HN 0.313 nan 8.190 nan 0.000 0.469 329 M N -0.568 118.792 119.600 -0.401 0.000 2.358 329 M HA -0.149 4.332 4.480 0.002 0.000 0.264 329 M C 1.835 177.970 176.300 -0.275 0.000 1.064 329 M CA 2.019 56.931 55.300 -0.647 0.000 1.093 329 M CB -0.447 31.521 32.600 -1.054 0.000 1.401 329 M HN 0.373 nan 8.290 nan 0.000 0.440 330 D N -0.304 120.038 120.400 -0.096 0.000 2.149 330 D HA -0.180 4.462 4.640 0.002 0.000 0.201 330 D C 1.726 178.094 176.300 0.114 0.000 0.972 330 D CA 1.185 55.234 54.000 0.081 0.000 0.835 330 D CB -0.052 40.828 40.800 0.134 0.000 0.966 330 D HN 0.395 nan 8.370 nan 0.000 0.476 331 Y N 0.890 121.186 120.300 -0.007 0.000 2.163 331 Y HA -0.046 4.506 4.550 0.003 0.000 0.288 331 Y C 2.128 178.007 175.900 -0.035 0.000 1.136 331 Y CA 1.950 60.045 58.100 -0.008 0.000 1.147 331 Y CB -0.658 37.797 38.460 -0.010 0.000 0.987 331 Y HN -0.011 nan 8.280 nan 0.000 0.509 332 A N 0.459 123.219 122.820 -0.101 0.000 1.883 332 A HA -0.213 4.108 4.320 0.002 0.000 0.217 332 A C 2.251 179.496 177.584 -0.565 0.000 1.186 332 A CA 2.373 54.251 52.037 -0.265 0.000 0.624 332 A CB -0.759 18.223 19.000 -0.031 0.000 0.822 332 A HN 0.594 nan 8.150 nan 0.000 0.444 333 M N -3.080 116.161 119.600 -0.598 0.000 2.435 333 M HA 0.070 4.551 4.480 0.002 0.000 0.265 333 M C 0.874 176.726 176.300 -0.747 0.000 1.104 333 M CA 1.090 55.946 55.300 -0.740 0.000 1.140 333 M CB 0.183 32.358 32.600 -0.709 0.000 1.372 333 M HN 0.519 nan 8.290 nan 0.000 0.456 334 Y N -0.913 119.295 120.300 -0.153 0.000 2.563 334 Y HA 0.405 4.956 4.550 0.002 0.000 0.250 334 Y C 1.400 177.231 175.900 -0.115 0.000 1.126 334 Y CA -0.000 58.051 58.100 -0.080 0.000 1.231 334 Y CB 0.562 39.006 38.460 -0.027 0.000 1.288 334 Y HN 0.326 nan 8.280 nan 0.000 0.537 335 G N 1.202 109.909 108.800 -0.155 0.000 2.168 335 G HA2 -0.369 3.593 3.960 0.002 0.000 0.257 335 G HA3 -0.369 3.593 3.960 0.002 0.000 0.257 335 G C -0.032 174.854 174.900 -0.024 0.000 0.997 335 G CA 0.411 45.361 45.100 -0.250 0.000 0.708 335 G HN 0.294 nan 8.290 nan 0.000 0.520 336 E N 0.835 121.076 120.200 0.068 0.000 2.292 336 E HA 0.309 4.660 4.350 0.002 0.000 0.265 336 E C 1.714 178.394 176.600 0.132 0.000 1.093 336 E CA -0.110 56.325 56.400 0.059 0.000 0.922 336 E CB 0.357 30.068 29.700 0.018 0.000 1.001 336 E HN 0.278 nan 8.360 nan 0.000 0.444 337 K N 4.143 124.576 120.400 0.055 0.000 2.097 337 K HA -0.146 4.175 4.320 0.002 0.000 0.206 337 K C 1.588 178.119 176.600 -0.114 0.000 1.049 337 K CA 1.140 57.442 56.287 0.025 0.000 0.933 337 K CB -0.055 32.439 32.500 -0.011 0.000 0.717 337 K HN 0.487 nan 8.250 nan 0.000 0.442 338 R N 0.488 120.832 120.500 -0.260 0.000 2.152 338 R HA -0.083 4.258 4.340 0.002 0.000 0.232 338 R C 2.543 178.681 176.300 -0.269 0.000 1.117 338 R CA 1.262 57.138 56.100 -0.374 0.000 0.981 338 R CB -0.223 29.615 30.300 -0.770 0.000 0.870 338 R HN 0.136 nan 8.270 nan 0.000 0.451 339 S N 0.937 116.529 115.700 -0.180 0.000 2.371 339 S HA -0.163 4.308 4.470 0.002 0.000 0.224 339 S C 1.938 176.496 174.600 -0.070 0.000 1.029 339 S CA 1.272 59.486 58.200 0.024 0.000 0.978 339 S CB 0.032 63.328 63.200 0.159 0.000 0.833 339 S HN 0.272 nan 8.310 nan 0.000 0.466 340 K N 0.443 120.730 120.400 -0.189 0.000 2.057 340 K HA -0.045 4.276 4.320 0.002 0.000 0.207 340 K C 1.917 178.382 176.600 -0.224 0.000 1.049 340 K CA 1.561 57.613 56.287 -0.391 0.000 0.931 340 K CB -0.302 31.724 32.500 -0.790 0.000 0.714 340 K HN 0.308 nan 8.250 nan 0.000 0.440 341 V N 1.653 121.467 119.914 -0.167 0.000 2.261 341 V HA -0.273 3.848 4.120 0.002 0.000 0.246 341 V C 2.323 178.368 176.094 -0.082 0.000 1.047 341 V CA 1.909 64.142 62.300 -0.111 0.000 1.015 341 V CB -0.338 31.431 31.823 -0.089 0.000 0.642 341 V HN 0.338 nan 8.190 nan 0.000 0.446 342 I N -0.097 120.417 120.570 -0.094 0.000 2.226 342 I HA -0.217 3.954 4.170 0.002 0.000 0.245 342 I C 2.553 178.633 176.117 -0.061 0.000 1.100 342 I CA 1.610 62.844 61.300 -0.109 0.000 1.374 342 I CB -0.349 37.478 38.000 -0.288 0.000 1.057 342 I HN 0.268 nan 8.210 nan 0.000 0.413 343 S N 0.223 115.887 115.700 -0.061 0.000 2.368 343 S HA -0.182 4.289 4.470 0.002 0.000 0.224 343 S C 1.633 176.230 174.600 -0.005 0.000 1.029 343 S CA 1.251 59.442 58.200 -0.014 0.000 0.988 343 S CB -0.281 62.906 63.200 -0.021 0.000 0.838 343 S HN 0.426 nan 8.310 nan 0.000 0.462 344 D N 1.020 121.389 120.400 -0.052 0.000 2.144 344 D HA -0.069 4.572 4.640 0.002 0.000 0.200 344 D C 1.914 178.195 176.300 -0.032 0.000 0.978 344 D CA 0.900 54.867 54.000 -0.054 0.000 0.833 344 D CB -0.150 40.599 40.800 -0.085 0.000 0.961 344 D HN 0.364 nan 8.370 nan 0.000 0.470 345 K N 0.693 121.086 120.400 -0.013 0.000 2.026 345 K HA -0.105 4.216 4.320 0.002 0.000 0.208 345 K C 2.039 178.671 176.600 0.053 0.000 1.048 345 K CA 0.871 57.166 56.287 0.013 0.000 0.929 345 K CB 0.014 32.528 32.500 0.023 0.000 0.713 345 K HN -0.108 nan 8.250 nan 0.000 0.439 346 V N 0.637 120.599 119.914 0.079 0.000 2.343 346 V HA -0.227 3.894 4.120 0.002 0.000 0.247 346 V C 2.414 178.580 176.094 0.119 0.000 1.051 346 V CA 2.055 64.448 62.300 0.155 0.000 1.036 346 V CB -0.408 31.540 31.823 0.208 0.000 0.654 346 V HN 0.481 nan 8.190 nan 0.000 0.451 347 S N -0.279 115.449 115.700 0.048 0.000 2.359 347 S HA -0.217 4.254 4.470 0.002 0.000 0.224 347 S C 2.241 176.682 174.600 -0.265 0.000 1.035 347 S CA 2.199 60.355 58.200 -0.074 0.000 1.018 347 S CB -0.320 62.859 63.200 -0.035 0.000 0.876 347 S HN 0.608 nan 8.310 nan 0.000 0.448 348 S N 0.100 115.697 115.700 -0.173 0.000 2.368 348 S HA -0.108 4.363 4.470 0.002 0.000 0.225 348 S C 1.207 175.662 174.600 -0.240 0.000 1.030 348 S CA 1.341 59.411 58.200 -0.215 0.000 0.999 348 S CB -0.558 62.572 63.200 -0.117 0.000 0.844 348 S HN 0.826 nan 8.310 nan 0.000 0.459 349 W N 2.014 123.145 121.300 -0.282 0.000 2.354 349 W HA -0.078 4.583 4.660 0.002 0.000 0.315 349 W C 1.809 178.080 176.519 -0.413 0.000 1.206 349 W CA 0.796 57.962 57.345 -0.299 0.000 1.290 349 W CB -0.687 28.616 29.460 -0.263 0.000 1.152 349 W HN 0.228 nan 8.180 nan 0.000 0.489 350 I N 1.360 121.350 120.570 -0.966 0.000 2.361 350 I HA -0.275 3.897 4.170 0.002 0.000 0.251 350 I C 2.394 177.851 176.117 -1.099 0.000 1.133 350 I CA 1.878 62.319 61.300 -1.431 0.000 1.413 350 I CB -0.731 36.491 38.000 -1.297 0.000 1.073 350 I HN 0.194 nan 8.210 nan 0.000 0.424 351 Q N -0.324 118.851 119.800 -1.042 0.000 2.079 351 Q HA -0.237 4.105 4.340 0.002 0.000 0.200 351 Q C 2.038 177.637 176.000 -0.668 0.000 0.974 351 Q CA 1.831 56.973 55.803 -1.101 0.000 0.840 351 Q CB -0.329 27.762 28.738 -1.080 0.000 0.898 351 Q HN 0.588 nan 8.270 nan 0.000 0.430 352 N N 1.007 119.361 118.700 -0.577 0.000 2.142 352 N HA -0.195 4.547 4.740 0.002 0.000 0.186 352 N C 1.575 176.827 175.510 -0.429 0.000 1.023 352 N CA 1.345 54.152 53.050 -0.406 0.000 0.852 352 N CB 0.006 38.305 38.487 -0.313 0.000 0.998 352 N HN -0.075 nan 8.380 nan 0.000 0.424 353 K N -0.269 119.729 120.400 -0.670 0.000 2.103 353 K HA -0.068 4.253 4.320 0.002 0.000 0.207 353 K C 1.480 177.849 176.600 -0.385 0.000 1.048 353 K CA 2.048 57.963 56.287 -0.620 0.000 0.930 353 K CB -0.749 31.053 32.500 -1.163 0.000 0.716 353 K HN 0.450 nan 8.250 nan 0.000 0.444 354 T N -2.979 111.345 114.554 -0.384 0.000 3.069 354 T HA 0.122 4.473 4.350 0.002 0.000 0.252 354 T C 0.265 174.897 174.700 -0.113 0.000 1.053 354 T CA 0.279 62.267 62.100 -0.186 0.000 0.964 354 T CB -0.406 68.403 68.868 -0.097 0.000 1.005 354 T HN 0.389 nan 8.240 nan 0.000 0.532 355 N N 1.211 119.809 118.700 -0.170 0.000 2.740 355 N HA -0.170 4.571 4.740 0.002 0.000 0.248 355 N C 0.997 176.481 175.510 -0.043 0.000 1.062 355 N CA 1.334 54.318 53.050 -0.111 0.000 0.704 355 N CB -1.615 36.832 38.487 -0.067 0.000 0.968 355 N HN 1.107 nan 8.380 nan 0.000 0.547 356 G N -0.889 107.884 108.800 -0.045 0.000 2.155 356 G HA2 -0.357 3.604 3.960 0.002 0.000 0.257 356 G HA3 -0.357 3.604 3.960 0.002 0.000 0.257 356 G C -0.181 174.943 174.900 0.372 0.000 0.983 356 G CA 0.315 45.528 45.100 0.188 0.000 0.676 356 G HN 0.807 nan 8.290 nan 0.000 0.528 357 N N 0.392 119.251 118.700 0.266 0.000 2.558 357 N HA 0.473 5.215 4.740 0.002 0.000 0.242 357 N C -1.093 174.455 175.510 0.064 0.000 0.979 357 N CA -2.181 50.947 53.050 0.129 0.000 0.931 357 N CB 1.825 40.348 38.487 0.059 0.000 1.122 357 N HN -0.047 nan 8.380 nan 0.000 0.508 358 P HA -0.141 nan 4.420 nan 0.000 0.217 358 P C 1.184 178.216 177.300 -0.447 0.000 1.148 358 P CA 1.297 64.142 63.100 -0.425 0.000 0.828 358 P CB 0.226 31.535 31.700 -0.652 0.000 0.783 359 S N -1.496 114.043 115.700 -0.269 0.000 2.547 359 S HA -0.053 4.418 4.470 0.002 0.000 0.235 359 S C 1.542 176.108 174.600 -0.058 0.000 0.980 359 S CA 0.817 58.938 58.200 -0.131 0.000 0.941 359 S CB -0.729 62.564 63.200 0.155 0.000 0.763 359 S HN 0.028 nan 8.310 nan 0.000 0.532 360 K N 0.848 121.214 120.400 -0.058 0.000 2.404 360 K HA 0.391 4.713 4.320 0.002 0.000 0.194 360 K C 0.329 176.915 176.600 -0.024 0.000 1.023 360 K CA -0.187 56.089 56.287 -0.018 0.000 1.094 360 K CB -0.195 32.302 32.500 -0.006 0.000 0.841 360 K HN 0.513 nan 8.250 nan 0.000 0.523 361 I N 2.075 122.606 120.570 -0.065 0.000 2.634 361 I HA -0.035 4.136 4.170 0.002 0.000 0.284 361 I C 0.578 176.664 176.117 -0.052 0.000 1.124 361 I CA -0.462 60.848 61.300 0.015 0.000 1.417 361 I CB 0.821 38.835 38.000 0.025 0.000 1.396 361 I HN -0.222 nan 8.210 nan 0.000 0.571 362 V N 1.966 121.839 119.914 -0.069 0.000 3.103 362 V HA 0.443 4.565 4.120 0.002 0.000 0.318 362 V C -0.337 175.318 176.094 -0.732 0.000 1.114 362 V CA -0.935 61.157 62.300 -0.346 0.000 1.020 362 V CB 1.879 33.507 31.823 -0.325 0.000 1.085 362 V HN 0.770 nan 8.190 nan 0.000 0.446 363 D N 0.912 120.787 120.400 -0.875 0.000 2.619 363 D HA 0.501 5.142 4.640 0.002 0.000 0.224 363 D C 0.345 175.881 176.300 -1.272 0.000 1.133 363 D CA 0.667 53.716 54.000 -1.585 0.000 1.017 363 D CB -0.080 40.171 40.800 -0.916 0.000 1.077 363 D HN 1.631 nan 8.370 nan 0.000 0.503 364 G N 0.353 108.439 108.800 -1.190 0.000 2.521 364 G HA2 0.201 4.162 3.960 0.002 0.000 0.589 364 G HA3 0.201 4.162 3.960 0.002 0.000 0.589 364 G C -1.804 172.903 174.900 -0.322 0.000 1.501 364 G CA -1.230 43.724 45.100 -0.244 0.000 0.887 364 G HN 0.202 nan 8.290 nan 0.000 0.654 365 Y N 0.911 121.435 120.300 0.374 0.000 2.562 365 Y HA 0.604 5.156 4.550 0.002 0.000 0.345 365 Y C 0.343 176.391 175.900 0.246 0.000 1.045 365 Y CA -1.154 57.123 58.100 0.295 0.000 1.028 365 Y CB 1.836 40.502 38.460 0.343 0.000 1.297 365 Y HN 0.555 nan 8.280 nan 0.000 0.463 366 Q N 1.532 121.528 119.800 0.327 0.000 2.382 366 Q HA 0.242 4.583 4.340 0.002 0.000 0.229 366 Q C 1.062 177.158 176.000 0.159 0.000 1.006 366 Q CA -0.091 55.843 55.803 0.218 0.000 0.916 366 Q CB 1.017 29.851 28.738 0.160 0.000 1.235 366 Q HN 0.849 nan 8.270 nan 0.000 0.512 367 L N 1.069 122.360 121.223 0.113 0.000 2.265 367 L HA -0.222 4.120 4.340 0.002 0.000 0.215 367 L C 1.449 178.266 176.870 -0.089 0.000 1.117 367 L CA 1.058 55.916 54.840 0.029 0.000 0.782 367 L CB -0.499 41.616 42.059 0.094 0.000 0.914 367 L HN 0.604 nan 8.230 nan 0.000 0.441 368 N N -0.081 118.599 118.700 -0.034 0.000 2.398 368 N HA 0.023 4.765 4.740 0.002 0.000 0.188 368 N C 1.236 176.704 175.510 -0.069 0.000 1.122 368 N CA 0.845 53.858 53.050 -0.061 0.000 0.866 368 N CB 0.423 38.911 38.487 0.002 0.000 0.970 368 N HN 0.228 nan 8.380 nan 0.000 0.462 369 G N -0.592 108.161 108.800 -0.078 0.000 2.213 369 G HA2 -0.294 3.667 3.960 0.002 0.000 0.236 369 G HA3 -0.294 3.667 3.960 0.002 0.000 0.236 369 G C 0.134 175.256 174.900 0.370 0.000 0.991 369 G CA 0.231 45.392 45.100 0.103 0.000 0.629 369 G HN 0.822 nan 8.290 nan 0.000 0.517 370 S N 0.671 116.524 115.700 0.254 0.000 2.579 370 S HA 0.520 4.992 4.470 0.002 0.000 0.275 370 S C 0.238 175.026 174.600 0.314 0.000 1.345 370 S CA -0.122 58.226 58.200 0.247 0.000 1.031 370 S CB 1.120 64.411 63.200 0.152 0.000 0.892 370 S HN 0.378 nan 8.310 nan 0.000 0.529 371 N N 0.780 119.614 118.700 0.225 0.000 2.530 371 N HA 0.410 5.151 4.740 0.002 0.000 0.273 371 N C 0.457 175.969 175.510 0.002 0.000 1.173 371 N CA -0.385 52.714 53.050 0.083 0.000 0.967 371 N CB 0.575 39.077 38.487 0.025 0.000 1.109 371 N HN 0.662 nan 8.380 nan 0.000 0.453 372 I N -0.619 119.882 120.570 -0.114 0.000 3.673 372 I HA 0.213 4.385 4.170 0.002 0.000 0.281 372 I C 1.387 177.408 176.117 -0.159 0.000 1.182 372 I CA 0.089 61.313 61.300 -0.127 0.000 1.391 372 I CB 0.044 37.945 38.000 -0.166 0.000 1.383 372 I HN 0.482 nan 8.210 nan 0.000 0.456 373 G N 0.204 108.857 108.800 -0.244 0.000 2.588 373 G HA2 0.297 4.259 3.960 0.002 0.000 0.281 373 G HA3 0.297 4.259 3.960 0.002 0.000 0.281 373 G C 0.616 175.445 174.900 -0.119 0.000 1.236 373 G CA 0.438 45.420 45.100 -0.196 0.000 0.969 373 G HN 0.297 nan 8.290 nan 0.000 0.504 374 S N -2.070 113.631 115.700 0.002 0.000 2.649 374 S HA 0.293 4.765 4.470 0.002 0.000 0.246 374 S C 0.048 174.747 174.600 0.165 0.000 1.057 374 S CA -0.019 58.225 58.200 0.073 0.000 1.051 374 S CB -0.117 63.147 63.200 0.107 0.000 1.018 374 S HN 1.045 nan 8.310 nan 0.000 0.569 375 Y N 0.200 120.472 120.300 -0.046 0.000 2.615 375 Y HA 0.859 5.410 4.550 0.002 0.000 0.341 375 Y C -3.420 172.482 175.900 0.003 0.000 1.089 375 Y CA -2.570 55.537 58.100 0.011 0.000 1.049 375 Y CB 1.165 39.664 38.460 0.065 0.000 1.296 375 Y HN -0.165 nan 8.280 nan 0.000 0.470 376 P HA 0.184 nan 4.420 nan 0.000 0.293 376 P C -0.886 176.357 177.300 -0.094 0.000 1.313 376 P CA 0.053 63.040 63.100 -0.189 0.000 0.787 376 P CB 1.732 33.411 31.700 -0.036 0.000 0.910 377 T N 1.712 116.139 114.554 -0.212 0.000 2.876 377 T HA 0.493 4.844 4.350 0.002 0.000 0.289 377 T C 1.381 176.227 174.700 0.244 0.000 1.014 377 T CA -0.221 61.936 62.100 0.095 0.000 0.986 377 T CB 1.071 69.900 68.868 -0.065 0.000 1.021 377 T HN 0.239 nan 8.240 nan 0.000 0.458 378 A N 3.479 126.548 122.820 0.414 0.000 1.978 378 A HA -0.029 4.293 4.320 0.002 0.000 0.220 378 A C 2.319 179.962 177.584 0.098 0.000 1.170 378 A CA 2.002 54.240 52.037 0.335 0.000 0.636 378 A CB -0.970 18.211 19.000 0.302 0.000 0.810 378 A HN 0.779 nan 8.150 nan 0.000 0.448 379 V N -1.746 118.162 119.914 -0.010 0.000 2.720 379 V HA -0.158 3.963 4.120 0.002 0.000 0.256 379 V C 1.972 177.828 176.094 -0.397 0.000 1.082 379 V CA 1.950 64.085 62.300 -0.276 0.000 1.101 379 V CB -0.629 30.873 31.823 -0.535 0.000 0.693 379 V HN 0.562 nan 8.190 nan 0.000 0.479 380 F N -1.383 118.411 119.950 -0.261 0.000 2.315 380 F HA 0.084 4.613 4.527 0.002 0.000 0.284 380 F C 2.174 177.877 175.800 -0.161 0.000 1.049 380 F CA 1.610 59.447 58.000 -0.271 0.000 1.323 380 F CB -0.422 38.468 39.000 -0.183 0.000 1.113 380 F HN -0.085 nan 8.300 nan 0.000 0.544 381 V N -0.513 119.455 119.914 0.089 0.000 2.255 381 V HA -0.296 3.825 4.120 0.002 0.000 0.247 381 V C 2.307 178.430 176.094 0.049 0.000 1.051 381 V CA 2.319 64.607 62.300 -0.020 0.000 1.018 381 V CB -1.029 30.428 31.823 -0.610 0.000 0.641 381 V HN 0.274 nan 8.190 nan 0.000 0.445 382 S N 0.074 115.806 115.700 0.054 0.000 2.370 382 S HA -0.127 4.344 4.470 0.002 0.000 0.226 382 S C -0.038 174.616 174.600 0.089 0.000 1.033 382 S CA 2.069 60.319 58.200 0.083 0.000 1.011 382 S CB -1.316 61.930 63.200 0.077 0.000 0.852 382 S HN 0.495 nan 8.310 nan 0.000 0.457 383 P HA 0.005 nan 4.420 nan 0.000 0.219 383 P C 0.974 178.340 177.300 0.110 0.000 1.150 383 P CA 0.876 63.990 63.100 0.023 0.000 0.814 383 P CB -0.100 31.545 31.700 -0.091 0.000 0.787 384 F N -1.022 119.029 119.950 0.169 0.000 2.186 384 F HA -0.166 4.362 4.527 0.002 0.000 0.299 384 F C 2.048 178.023 175.800 0.292 0.000 1.090 384 F CA 0.343 58.482 58.000 0.231 0.000 1.307 384 F CB -0.340 38.820 39.000 0.267 0.000 1.019 384 F HN -0.150 nan 8.300 nan 0.000 0.489 385 I N 0.169 120.966 120.570 0.379 0.000 2.286 385 I HA -0.214 3.957 4.170 0.002 0.000 0.245 385 I C 2.731 179.007 176.117 0.265 0.000 1.104 385 I CA 1.334 62.788 61.300 0.256 0.000 1.397 385 I CB -1.908 36.122 38.000 0.051 0.000 1.072 385 I HN 0.019 nan 8.210 nan 0.000 0.417 386 A N 1.093 124.052 122.820 0.232 0.000 1.940 386 A HA -0.116 4.205 4.320 0.002 0.000 0.219 386 A C 2.479 180.206 177.584 0.239 0.000 1.176 386 A CA 1.897 54.081 52.037 0.244 0.000 0.631 386 A CB -0.764 18.377 19.000 0.235 0.000 0.814 386 A HN 0.412 nan 8.150 nan 0.000 0.446 387 A N -0.639 122.318 122.820 0.229 0.000 2.172 387 A HA 0.046 4.367 4.320 0.002 0.000 0.216 387 A C 2.063 179.753 177.584 0.176 0.000 1.154 387 A CA 1.644 53.795 52.037 0.190 0.000 0.701 387 A CB -0.475 18.656 19.000 0.219 0.000 0.789 387 A HN 0.441 nan 8.150 nan 0.000 0.465 388 S N -0.225 115.616 115.700 0.236 0.000 2.575 388 S HA 0.082 4.554 4.470 0.002 0.000 0.215 388 S C 1.437 176.135 174.600 0.164 0.000 0.966 388 S CA 0.446 58.772 58.200 0.210 0.000 0.911 388 S CB -0.362 63.081 63.200 0.404 0.000 0.780 388 S HN 0.809 nan 8.310 nan 0.000 0.514 389 I N 0.874 121.539 120.570 0.158 0.000 3.444 389 I HA 0.023 4.195 4.170 0.002 0.000 0.287 389 I C 1.873 178.054 176.117 0.108 0.000 1.302 389 I CA 1.011 62.385 61.300 0.122 0.000 1.368 389 I CB -0.776 37.289 38.000 0.109 0.000 1.048 389 I HN 0.189 nan 8.210 nan 0.000 0.487 390 T N -2.490 112.110 114.554 0.077 0.000 3.129 390 T HA 0.215 4.566 4.350 0.002 0.000 0.251 390 T C 0.634 175.329 174.700 -0.008 0.000 1.117 390 T CA -0.172 61.948 62.100 0.033 0.000 1.034 390 T CB -0.193 68.553 68.868 -0.204 0.000 0.968 390 T HN 0.262 nan 8.240 nan 0.000 0.526 391 S N 1.422 117.126 115.700 0.006 0.000 2.659 391 S HA 0.415 4.886 4.470 0.002 0.000 0.312 391 S C 1.058 175.670 174.600 0.019 0.000 1.114 391 S CA -0.536 57.661 58.200 -0.004 0.000 1.063 391 S CB 1.821 65.003 63.200 -0.030 0.000 0.996 391 S HN 0.512 nan 8.310 nan 0.000 0.478 392 S N 2.850 118.561 115.700 0.019 0.000 2.442 392 S HA -0.190 4.281 4.470 0.002 0.000 0.236 392 S C 1.293 175.903 174.600 0.018 0.000 1.007 392 S CA 1.439 59.652 58.200 0.021 0.000 0.965 392 S CB -0.657 62.553 63.200 0.016 0.000 0.773 392 S HN 0.817 nan 8.310 nan 0.000 0.504 393 N N 1.861 120.565 118.700 0.006 0.000 2.571 393 N HA 0.000 4.742 4.740 0.002 0.000 0.189 393 N C 0.641 176.158 175.510 0.011 0.000 1.154 393 N CA 0.579 53.629 53.050 0.000 0.000 0.907 393 N CB -0.544 37.932 38.487 -0.018 0.000 0.977 393 N HN 0.328 nan 8.380 nan 0.000 0.449 394 N N -0.040 118.681 118.700 0.035 0.000 2.235 394 N HA -0.008 4.733 4.740 0.002 0.000 0.209 394 N C 0.991 176.583 175.510 0.137 0.000 1.122 394 N CA 0.027 53.130 53.050 0.088 0.000 0.845 394 N CB 0.354 38.907 38.487 0.111 0.000 1.004 394 N HN 0.318 nan 8.380 nan 0.000 0.499 395 Q N 1.770 121.616 119.800 0.077 0.000 2.077 395 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 395 Q C 1.932 177.962 176.000 0.050 0.000 0.989 395 Q CA 1.742 57.578 55.803 0.056 0.000 0.853 395 Q CB -0.012 28.743 28.738 0.028 0.000 0.907 395 Q HN 0.280 nan 8.270 nan 0.000 0.418 396 K N -0.868 119.567 120.400 0.058 0.000 2.057 396 K HA -0.186 4.135 4.320 0.002 0.000 0.207 396 K C 2.010 178.662 176.600 0.086 0.000 1.049 396 K CA 1.440 57.751 56.287 0.040 0.000 0.931 396 K CB -0.624 31.906 32.500 0.050 0.000 0.714 396 K HN 0.542 nan 8.250 nan 0.000 0.440 397 W N 1.185 122.461 121.300 -0.041 0.000 2.381 397 W HA -0.184 4.477 4.660 0.002 0.000 0.301 397 W C 1.396 177.916 176.519 0.001 0.000 1.205 397 W CA 1.149 58.475 57.345 -0.031 0.000 1.285 397 W CB -0.209 29.226 29.460 -0.042 0.000 1.133 397 W HN -0.087 nan 8.180 nan 0.000 0.521 398 V N 2.173 122.128 119.914 0.069 0.000 2.343 398 V HA -0.354 3.767 4.120 0.002 0.000 0.247 398 V C 2.216 178.294 176.094 -0.028 0.000 1.051 398 V CA 2.283 64.576 62.300 -0.010 0.000 1.036 398 V CB -1.034 30.836 31.823 0.078 0.000 0.654 398 V HN 0.150 nan 8.190 nan 0.000 0.451 399 N N 0.240 118.894 118.700 -0.077 0.000 2.120 399 N HA -0.120 4.622 4.740 0.002 0.000 0.188 399 N C 2.092 177.511 175.510 -0.152 0.000 1.024 399 N CA 1.752 54.661 53.050 -0.234 0.000 0.852 399 N CB -0.483 37.642 38.487 -0.604 0.000 1.003 399 N HN 0.382 nan 8.380 nan 0.000 0.424 400 S N -0.052 115.556 115.700 -0.154 0.000 2.383 400 S HA -0.036 4.435 4.470 0.002 0.000 0.227 400 S C 2.046 176.580 174.600 -0.109 0.000 1.026 400 S CA 1.159 59.291 58.200 -0.113 0.000 0.981 400 S CB -0.654 62.466 63.200 -0.133 0.000 0.818 400 S HN 0.548 nan 8.310 nan 0.000 0.472 401 G N 0.681 109.327 108.800 -0.257 0.000 2.418 401 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 401 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 401 G C 1.200 176.143 174.900 0.072 0.000 1.158 401 G CA 0.539 45.504 45.100 -0.225 0.000 0.771 401 G HN 0.592 nan 8.290 nan 0.000 0.545 402 W N 1.688 122.973 121.300 -0.026 0.000 2.355 402 W HA -0.113 4.549 4.660 0.003 0.000 0.309 402 W C 1.598 178.176 176.519 0.098 0.000 1.206 402 W CA 1.540 58.920 57.345 0.058 0.000 1.284 402 W CB -0.066 29.464 29.460 0.116 0.000 1.145 402 W HN 0.210 nan 8.180 nan 0.000 0.502 403 D N -0.483 119.980 120.400 0.104 0.000 2.149 403 D HA -0.223 4.419 4.640 0.002 0.000 0.198 403 D C 1.568 177.827 176.300 -0.068 0.000 0.990 403 D CA 1.719 55.725 54.000 0.010 0.000 0.839 403 D CB -1.174 39.706 40.800 0.133 0.000 0.948 403 D HN 0.361 nan 8.370 nan 0.000 0.460 404 W N 1.402 122.610 121.300 -0.154 0.000 2.409 404 W HA -0.117 4.544 4.660 0.002 0.000 0.299 404 W C 2.449 178.869 176.519 -0.165 0.000 1.203 404 W CA 1.672 58.936 57.345 -0.134 0.000 1.298 404 W CB -0.104 29.282 29.460 -0.124 0.000 1.127 404 W HN -0.050 nan 8.180 nan 0.000 0.528 405 M N 1.010 120.643 119.600 0.055 0.000 2.394 405 M HA 0.023 4.504 4.480 0.002 0.000 0.266 405 M C 1.884 177.922 176.300 -0.436 0.000 1.098 405 M CA 1.748 56.980 55.300 -0.113 0.000 1.149 405 M CB -0.845 31.780 32.600 0.041 0.000 1.369 405 M HN -0.027 nan 8.290 nan 0.000 0.450 406 K N 0.786 120.763 120.400 -0.704 0.000 2.144 406 K HA -0.166 4.156 4.320 0.002 0.000 0.209 406 K C 0.404 176.811 176.600 -0.321 0.000 1.047 406 K CA 2.045 57.843 56.287 -0.815 0.000 0.927 406 K CB -0.757 31.110 32.500 -1.054 0.000 0.716 406 K HN 0.471 nan 8.250 nan 0.000 0.454 407 N N 0.584 119.156 118.700 -0.213 0.000 2.291 407 N HA 0.053 4.795 4.740 0.002 0.000 0.244 407 N C -0.968 174.531 175.510 -0.018 0.000 1.216 407 N CA -0.220 52.817 53.050 -0.021 0.000 0.879 407 N CB 1.017 39.461 38.487 -0.072 0.000 1.167 407 N HN 0.081 nan 8.380 nan 0.000 0.515 408 K N 1.785 122.137 120.400 -0.080 0.000 2.315 408 K HA 0.187 4.509 4.320 0.002 0.000 0.291 408 K C -0.376 176.304 176.600 0.133 0.000 1.074 408 K CA 0.082 56.275 56.287 -0.155 0.000 0.936 408 K CB 0.153 32.350 32.500 -0.504 0.000 1.049 408 K HN 0.003 nan 8.250 nan 0.000 0.471 409 R N 3.356 123.899 120.500 0.071 0.000 2.494 409 R HA 0.271 4.613 4.340 0.002 0.000 0.305 409 R C 0.128 176.502 176.300 0.125 0.000 0.959 409 R CA -0.545 55.621 56.100 0.110 0.000 0.864 409 R CB 1.747 32.051 30.300 0.006 0.000 1.159 409 R HN 0.805 nan 8.270 nan 0.000 0.446 410 E N 1.675 121.995 120.200 0.201 0.000 3.823 410 E HA 0.088 4.439 4.350 0.002 0.000 0.225 410 E C -0.560 176.198 176.600 0.264 0.000 1.257 410 E CA 0.098 56.628 56.400 0.216 0.000 1.684 410 E CB 0.646 30.500 29.700 0.257 0.000 1.550 410 E HN 0.443 nan 8.360 nan 0.000 0.709 411 R N -1.318 119.368 120.500 0.310 0.000 2.756 411 R HA 0.171 4.512 4.340 0.002 0.000 0.273 411 R C 0.367 176.790 176.300 0.205 0.000 1.030 411 R CA -0.228 56.086 56.100 0.356 0.000 0.887 411 R CB -0.953 29.536 30.300 0.314 0.000 1.274 411 R HN 0.097 nan 8.270 nan 0.000 0.461 412 Y N 0.701 120.993 120.300 -0.013 0.000 2.040 412 Y HA -0.218 4.333 4.550 0.002 0.000 0.275 412 Y C 1.473 177.392 175.900 0.032 0.000 1.171 412 Y CA 2.171 60.029 58.100 -0.404 0.000 1.123 412 Y CB -0.501 37.900 38.460 -0.098 0.000 0.963 412 Y HN 0.525 nan 8.280 nan 0.000 0.493 413 F N 0.599 120.220 119.950 -0.547 0.000 2.051 413 F HA -0.176 4.353 4.527 0.002 0.000 0.296 413 F C 2.681 178.355 175.800 -0.211 0.000 1.122 413 F CA 2.208 59.899 58.000 -0.516 0.000 1.201 413 F CB -1.074 37.888 39.000 -0.064 0.000 0.978 413 F HN 0.107 nan 8.300 nan 0.000 0.472 414 S N -0.080 115.630 115.700 0.017 0.000 2.368 414 S HA -0.172 4.300 4.470 0.002 0.000 0.224 414 S C 1.560 176.180 174.600 0.033 0.000 1.029 414 S CA 1.393 59.591 58.200 -0.004 0.000 0.988 414 S CB -0.416 62.892 63.200 0.181 0.000 0.838 414 S HN 0.397 nan 8.310 nan 0.000 0.462 415 D N 1.233 121.702 120.400 0.115 0.000 2.117 415 D HA -0.025 4.617 4.640 0.002 0.000 0.197 415 D C 2.192 178.633 176.300 0.235 0.000 0.987 415 D CA 1.073 55.256 54.000 0.306 0.000 0.829 415 D CB -0.447 40.592 40.800 0.398 0.000 0.961 415 D HN 0.225 nan 8.370 nan 0.000 0.460 416 S N -0.494 115.235 115.700 0.049 0.000 2.356 416 S HA -0.172 4.299 4.470 0.002 0.000 0.223 416 S C 1.859 176.274 174.600 -0.309 0.000 1.032 416 S CA 0.645 58.817 58.200 -0.047 0.000 1.005 416 S CB -0.423 62.822 63.200 0.075 0.000 0.867 416 S HN 0.301 nan 8.310 nan 0.000 0.449 417 Y N 2.537 122.506 120.300 -0.551 0.000 2.373 417 Y HA -0.037 4.514 4.550 0.002 0.000 0.293 417 Y C 2.278 177.975 175.900 -0.339 0.000 1.129 417 Y CA 0.916 58.655 58.100 -0.601 0.000 1.226 417 Y CB -0.360 37.659 38.460 -0.735 0.000 1.000 417 Y HN 0.209 nan 8.280 nan 0.000 0.549 418 N N 0.102 118.709 118.700 -0.156 0.000 2.142 418 N HA -0.170 4.572 4.740 0.002 0.000 0.186 418 N C 1.793 177.134 175.510 -0.281 0.000 1.023 418 N CA 1.273 54.222 53.050 -0.168 0.000 0.852 418 N CB -0.523 37.895 38.487 -0.114 0.000 0.998 418 N HN 0.358 nan 8.380 nan 0.000 0.424 419 L N 0.583 121.652 121.223 -0.256 0.000 2.046 419 L HA 0.030 4.372 4.340 0.002 0.000 0.208 419 L C 1.969 178.719 176.870 -0.200 0.000 1.077 419 L CA 1.396 56.097 54.840 -0.231 0.000 0.747 419 L CB -0.752 41.219 42.059 -0.147 0.000 0.896 419 L HN 0.264 nan 8.230 nan 0.000 0.432 420 L N -1.302 119.749 121.223 -0.287 0.000 2.046 420 L HA -0.213 4.129 4.340 0.002 0.000 0.208 420 L C 2.314 179.165 176.870 -0.032 0.000 1.077 420 L CA 1.767 56.487 54.840 -0.200 0.000 0.747 420 L CB -0.991 40.828 42.059 -0.399 0.000 0.896 420 L HN 0.262 nan 8.230 nan 0.000 0.432 421 T N -0.464 113.982 114.554 -0.181 0.000 2.746 421 T HA -0.194 4.158 4.350 0.002 0.000 0.267 421 T C 1.925 176.703 174.700 0.131 0.000 1.039 421 T CA 1.414 63.499 62.100 -0.024 0.000 1.142 421 T CB -0.172 68.655 68.868 -0.067 0.000 0.866 421 T HN 0.215 nan 8.240 nan 0.000 0.444 422 M N 0.382 120.025 119.600 0.071 0.000 2.117 422 M HA -0.002 4.480 4.480 0.002 0.000 0.262 422 M C 2.197 178.627 176.300 0.217 0.000 1.065 422 M CA 1.468 56.887 55.300 0.197 0.000 1.114 422 M CB -0.564 32.076 32.600 0.067 0.000 1.361 422 M HN 0.176 nan 8.290 nan 0.000 0.408 423 L N -1.054 120.279 121.223 0.185 0.000 2.046 423 L HA -0.223 4.118 4.340 0.002 0.000 0.208 423 L C 2.452 179.518 176.870 0.327 0.000 1.077 423 L CA 1.220 56.205 54.840 0.241 0.000 0.747 423 L CB -0.570 41.597 42.059 0.179 0.000 0.896 423 L HN 0.234 nan 8.230 nan 0.000 0.432 424 F N 1.305 121.401 119.950 0.244 0.000 2.128 424 F HA -0.171 4.357 4.527 0.002 0.000 0.295 424 F C 2.272 178.137 175.800 0.107 0.000 1.100 424 F CA 1.636 59.742 58.000 0.175 0.000 1.260 424 F CB -0.261 38.731 39.000 -0.014 0.000 1.009 424 F HN 0.041 nan 8.300 nan 0.000 0.476 425 I N -1.027 119.448 120.570 -0.158 0.000 3.001 425 I HA -0.052 4.119 4.170 0.002 0.000 0.268 425 I C 1.509 177.470 176.117 -0.261 0.000 1.267 425 I CA 1.535 62.664 61.300 -0.285 0.000 1.472 425 I CB -1.152 36.834 38.000 -0.023 0.000 1.089 425 I HN 0.289 nan 8.210 nan 0.000 0.468 426 T N -2.589 111.859 114.554 -0.178 0.000 3.086 426 T HA 0.438 4.789 4.350 0.002 0.000 0.250 426 T C 1.527 176.119 174.700 -0.180 0.000 1.074 426 T CA 0.305 62.272 62.100 -0.222 0.000 0.988 426 T CB 0.304 69.082 68.868 -0.149 0.000 0.988 426 T HN 0.664 nan 8.240 nan 0.000 0.530 427 G N 2.058 110.762 108.800 -0.160 0.000 2.143 427 G HA2 -0.272 3.689 3.960 0.002 0.000 0.249 427 G HA3 -0.272 3.689 3.960 0.002 0.000 0.249 427 G C 0.736 175.628 174.900 -0.014 0.000 0.981 427 G CA 0.161 45.183 45.100 -0.131 0.000 0.665 427 G HN 0.520 nan 8.290 nan 0.000 0.528 428 N N -0.815 117.928 118.700 0.072 0.000 2.336 428 N HA 0.060 4.801 4.740 0.002 0.000 0.189 428 N C 0.110 175.806 175.510 0.310 0.000 1.113 428 N CA 0.149 53.288 53.050 0.148 0.000 0.858 428 N CB 0.116 38.691 38.487 0.145 0.000 0.970 428 N HN 0.565 nan 8.380 nan 0.000 0.471 429 W N 3.996 125.369 121.300 0.121 0.000 2.289 429 W HA 0.217 4.878 4.660 0.002 0.000 0.342 429 W C -0.272 176.318 176.519 0.119 0.000 0.958 429 W CA -1.504 55.862 57.345 0.036 0.000 1.492 429 W CB -0.409 29.148 29.460 0.162 0.000 1.336 429 W HN -0.024 nan 8.180 nan 0.000 0.371 430 W N 4.241 125.819 121.300 0.463 0.000 2.086 430 W HA 0.402 5.064 4.660 0.002 0.000 0.355 430 W C -0.562 176.221 176.519 0.440 0.000 1.313 430 W CA -1.031 56.510 57.345 0.327 0.000 1.358 430 W CB 0.054 29.570 29.460 0.093 0.000 1.166 430 W HN 0.228 nan 8.180 nan 0.000 0.630 431 K N 3.264 124.045 120.400 0.634 0.000 2.234 431 K HA 0.260 4.582 4.320 0.002 0.000 0.277 431 K C -2.205 174.719 176.600 0.540 0.000 1.038 431 K CA -1.650 54.914 56.287 0.462 0.000 0.888 431 K CB 0.945 33.623 32.500 0.298 0.000 1.091 431 K HN 0.086 nan 8.250 nan 0.000 0.467 432 P HA 0.075 nan 4.420 nan 0.000 0.287 432 P C -0.868 176.790 177.300 0.597 0.000 1.294 432 P CA -0.481 62.944 63.100 0.543 0.000 0.776 432 P CB 1.145 33.003 31.700 0.263 0.000 0.889 433 V N 1.366 121.564 119.914 0.473 0.000 2.823 433 V HA 0.614 4.736 4.120 0.002 0.000 0.312 433 V C -2.704 173.416 176.094 0.043 0.000 1.072 433 V CA -3.088 59.322 62.300 0.182 0.000 0.937 433 V CB 1.429 33.317 31.823 0.109 0.000 1.013 433 V HN 0.236 nan 8.190 nan 0.000 0.430 434 P HA 0.000 nan 4.420 nan 0.000 0.216 434 P CA 0.000 62.892 63.100 -0.348 0.000 0.800 434 P CB 0.000 31.424 31.700 -0.460 0.000 0.726