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 2c2l_1_B DATA FIRST_RESID 24 DATA SEQUENCE SPSAQELKEQ GNRLFVGRKY PEAAACYGRA ITRNPLVAVY YTNRALCYLK DATA SEQUENCE MQQPEQALAD CRRALELDGQ SVKAHFFLGQ CQLEMESYDE AIANLQRAYS DATA SEQUENCE LAKEQRLNFG DDIPSALRIA KKKRWNSIEE RRIHQESELH SYLTRLIAAE DATA SEQUENCE RERELEECQR NHEGHEDDGH IRAQQACIEA KHDKYMADMD ELFSQVDEKR DATA SEQUENCE KKRDIPDYLC GKISFELMRE PCITPSGITY DRKDIEEHLQ RVGHFNPVTR DATA SEQUENCE SPLTQEQLIP NLAMKEVIDA FISENGWVED Y 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.592 174.600 -0.014 0.000 1.055 24 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 24 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 25 P HA 0.623 nan 4.420 nan 0.000 0.288 25 P C -0.755 176.529 177.300 -0.027 0.000 1.267 25 P CA 0.050 63.135 63.100 -0.026 0.000 0.815 25 P CB 1.592 33.269 31.700 -0.037 0.000 0.989 26 S N 0.845 116.532 115.700 -0.021 0.000 2.572 26 S HA 0.298 4.764 4.470 -0.008 0.000 0.279 26 S C 1.547 176.127 174.600 -0.033 0.000 1.341 26 S CA 0.081 58.273 58.200 -0.013 0.000 1.043 26 S CB 0.436 63.637 63.200 0.002 0.000 0.887 26 S HN 0.562 nan 8.310 nan 0.000 0.516 27 A N 4.096 126.902 122.820 -0.024 0.000 1.883 27 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 27 A C 2.089 179.622 177.584 -0.085 0.000 1.186 27 A CA 1.246 53.233 52.037 -0.084 0.000 0.624 27 A CB -0.746 18.253 19.000 -0.002 0.000 0.822 27 A HN 0.844 nan 8.150 nan 0.000 0.444 28 Q N -0.303 119.523 119.800 0.044 0.000 2.515 28 Q HA -0.154 4.181 4.340 -0.008 0.000 0.215 28 Q C 1.451 177.468 176.000 0.028 0.000 0.983 28 Q CA 1.459 57.315 55.803 0.088 0.000 0.905 28 Q CB -0.110 28.684 28.738 0.093 0.000 0.961 28 Q HN 0.853 nan 8.270 nan 0.000 0.503 29 E N -0.624 119.565 120.200 -0.018 0.000 2.175 29 E HA 0.068 4.414 4.350 -0.008 0.000 0.195 29 E C 1.771 178.329 176.600 -0.071 0.000 0.934 29 E CA -0.153 56.230 56.400 -0.029 0.000 0.870 29 E CB 0.064 29.749 29.700 -0.025 0.000 0.838 29 E HN 0.157 nan 8.360 nan 0.000 0.474 30 L N 1.732 122.888 121.223 -0.112 0.000 2.563 30 L HA -0.212 4.123 4.340 -0.008 0.000 0.230 30 L C 2.361 179.101 176.870 -0.216 0.000 1.162 30 L CA 0.993 55.734 54.840 -0.165 0.000 0.812 30 L CB -0.301 41.645 42.059 -0.188 0.000 0.935 30 L HN 0.086 nan 8.230 nan 0.000 0.451 31 K N -0.056 120.255 120.400 -0.149 0.000 2.137 31 K HA -0.126 4.189 4.320 -0.008 0.000 0.202 31 K C 1.892 178.471 176.600 -0.034 0.000 1.052 31 K CA 0.707 56.971 56.287 -0.038 0.000 0.961 31 K CB 0.286 32.841 32.500 0.091 0.000 0.741 31 K HN 0.074 nan 8.250 nan 0.000 0.452 32 E N 0.804 120.984 120.200 -0.032 0.000 2.106 32 E HA -0.173 4.173 4.350 -0.008 0.000 0.192 32 E C 1.692 178.253 176.600 -0.064 0.000 0.984 32 E CA 0.964 57.354 56.400 -0.016 0.000 0.806 32 E CB 0.003 29.701 29.700 -0.003 0.000 0.750 32 E HN 0.300 nan 8.360 nan 0.000 0.458 33 Q N -0.461 119.270 119.800 -0.115 0.000 2.291 33 Q HA -0.078 4.258 4.340 -0.008 0.000 0.205 33 Q C 1.777 177.646 176.000 -0.218 0.000 0.970 33 Q CA 1.295 57.019 55.803 -0.133 0.000 0.876 33 Q CB -0.117 28.543 28.738 -0.131 0.000 0.935 33 Q HN 0.354 nan 8.270 nan 0.000 0.455 34 G N 0.046 108.602 108.800 -0.406 0.000 2.453 34 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.215 34 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.215 34 G C 1.080 175.791 174.900 -0.316 0.000 1.147 34 G CA 0.319 44.936 45.100 -0.806 0.000 0.802 34 G HN 0.309 nan 8.290 nan 0.000 0.535 35 N N 0.417 119.077 118.700 -0.067 0.000 2.188 35 N HA -0.002 4.733 4.740 -0.008 0.000 0.184 35 N C 2.119 177.743 175.510 0.191 0.000 1.018 35 N CA 0.531 53.691 53.050 0.183 0.000 0.858 35 N CB -0.221 38.356 38.487 0.150 0.000 0.989 35 N HN 0.253 nan 8.380 nan 0.000 0.426 36 R N 0.530 121.065 120.500 0.059 0.000 2.109 36 R HA -0.017 4.318 4.340 -0.008 0.000 0.227 36 R C 2.101 178.422 176.300 0.035 0.000 1.132 36 R CA 1.235 57.354 56.100 0.032 0.000 0.907 36 R CB -0.700 29.591 30.300 -0.015 0.000 0.825 36 R HN 0.149 nan 8.270 nan 0.000 0.432 37 L N -0.005 121.221 121.223 0.005 0.000 2.021 37 L HA -0.287 4.048 4.340 -0.008 0.000 0.215 37 L C 2.303 179.202 176.870 0.047 0.000 1.074 37 L CA 1.638 56.476 54.840 -0.004 0.000 0.760 37 L CB -0.668 41.386 42.059 -0.008 0.000 0.889 37 L HN 0.269 nan 8.230 nan 0.000 0.433 38 F N 0.675 120.666 119.950 0.068 0.000 2.014 38 F HA -0.324 4.198 4.527 -0.008 0.000 0.299 38 F C 2.393 178.318 175.800 0.208 0.000 1.224 38 F CA 2.260 60.425 58.000 0.275 0.000 1.200 38 F CB -0.505 38.674 39.000 0.298 0.000 0.948 38 F HN -0.268 nan 8.300 nan 0.000 0.520 39 V N 0.868 120.674 119.914 -0.181 0.000 2.495 39 V HA -0.346 3.769 4.120 -0.008 0.000 0.260 39 V C 2.282 178.241 176.094 -0.226 0.000 1.097 39 V CA 1.923 64.053 62.300 -0.285 0.000 1.105 39 V CB -1.917 29.910 31.823 0.007 0.000 0.678 39 V HN 0.713 nan 8.190 nan 0.000 0.469 40 G N -1.181 107.514 108.800 -0.176 0.000 3.210 40 G HA2 0.096 4.051 3.960 -0.008 0.000 0.220 40 G HA3 0.096 4.051 3.960 -0.008 0.000 0.220 40 G C 0.886 175.590 174.900 -0.327 0.000 1.200 40 G CA -0.057 44.930 45.100 -0.189 0.000 0.834 40 G HN 0.437 nan 8.290 nan 0.000 0.524 41 R N -1.392 118.752 120.500 -0.593 0.000 4.000 41 R HA -0.168 4.167 4.340 -0.008 0.000 0.348 41 R C 0.703 176.477 176.300 -0.875 0.000 1.204 41 R CA 1.161 56.677 56.100 -0.973 0.000 0.987 41 R CB -1.944 28.084 30.300 -0.454 0.000 1.446 41 R HN 0.428 nan 8.270 nan 0.000 0.555 42 K N 0.120 120.169 120.400 -0.584 0.000 3.127 42 K HA 0.149 4.464 4.320 -0.008 0.000 0.236 42 K C 0.169 176.697 176.600 -0.121 0.000 1.271 42 K CA -0.292 55.830 56.287 -0.275 0.000 1.224 42 K CB 0.153 32.568 32.500 -0.141 0.000 1.482 42 K HN 0.100 nan 8.250 nan 0.000 0.435 43 Y N 0.697 121.040 120.300 0.071 0.000 2.207 43 Y HA -0.169 4.376 4.550 -0.008 0.000 0.287 43 Y C -0.567 175.413 175.900 0.132 0.000 1.156 43 Y CA 0.487 58.672 58.100 0.141 0.000 1.182 43 Y CB -1.646 36.899 38.460 0.141 0.000 0.979 43 Y HN 0.355 nan 8.280 nan 0.000 0.521 44 P HA -0.136 nan 4.420 nan 0.000 0.221 44 P C 0.666 178.035 177.300 0.116 0.000 1.145 44 P CA 1.673 64.856 63.100 0.138 0.000 0.795 44 P CB 0.309 32.052 31.700 0.072 0.000 0.775 45 E N -0.261 119.995 120.200 0.092 0.000 2.206 45 E HA 0.187 4.532 4.350 -0.008 0.000 0.195 45 E C 2.243 178.879 176.600 0.059 0.000 0.935 45 E CA 0.731 57.164 56.400 0.055 0.000 0.875 45 E CB -1.050 28.656 29.700 0.010 0.000 0.841 45 E HN 0.040 nan 8.360 nan 0.000 0.477 46 A N 0.990 123.863 122.820 0.088 0.000 2.076 46 A HA -0.098 4.218 4.320 -0.008 0.000 0.220 46 A C 2.207 179.869 177.584 0.129 0.000 1.160 46 A CA 1.718 53.777 52.037 0.038 0.000 0.653 46 A CB -0.629 18.473 19.000 0.170 0.000 0.801 46 A HN 0.247 nan 8.150 nan 0.000 0.455 47 A N -0.770 122.191 122.820 0.236 0.000 2.016 47 A HA 0.359 4.674 4.320 -0.008 0.000 0.217 47 A C 2.242 179.943 177.584 0.194 0.000 1.162 47 A CA 1.497 53.705 52.037 0.284 0.000 0.662 47 A CB -0.479 18.780 19.000 0.432 0.000 0.812 47 A HN 0.942 nan 8.150 nan 0.000 0.450 48 A N -1.623 121.271 122.820 0.124 0.000 2.095 48 A HA 0.057 4.372 4.320 -0.008 0.000 0.212 48 A C 2.136 179.727 177.584 0.013 0.000 1.162 48 A CA 1.020 53.101 52.037 0.072 0.000 0.753 48 A CB -1.032 18.001 19.000 0.055 0.000 0.840 48 A HN 0.718 nan 8.150 nan 0.000 0.468 49 C N -1.524 117.755 119.300 -0.034 0.000 2.500 49 C HA -0.020 4.435 4.460 -0.008 0.000 0.279 49 C C 2.329 177.219 174.990 -0.166 0.000 1.288 49 C CA 1.245 60.182 59.018 -0.136 0.000 1.710 49 C CB -1.297 26.307 27.740 -0.227 0.000 2.052 49 C HN 0.636 nan 8.230 nan 0.000 0.488 50 Y N 1.715 121.961 120.300 -0.089 0.000 2.220 50 Y HA 0.109 4.655 4.550 -0.008 0.000 0.291 50 Y C 2.782 178.581 175.900 -0.169 0.000 1.129 50 Y CA 1.662 59.662 58.100 -0.166 0.000 1.161 50 Y CB -1.249 37.129 38.460 -0.137 0.000 0.997 50 Y HN 0.405 nan 8.280 nan 0.000 0.522 51 G N -0.367 108.477 108.800 0.072 0.000 2.475 51 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.220 51 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.220 51 G C 1.851 176.746 174.900 -0.008 0.000 1.125 51 G CA 1.059 46.178 45.100 0.032 0.000 0.755 51 G HN 0.294 nan 8.290 nan 0.000 0.565 52 R N 0.363 120.843 120.500 -0.034 0.000 2.061 52 R HA 0.058 4.394 4.340 -0.008 0.000 0.230 52 R C 2.955 179.198 176.300 -0.096 0.000 1.140 52 R CA 1.371 57.438 56.100 -0.054 0.000 0.940 52 R CB -0.466 29.793 30.300 -0.069 0.000 0.839 52 R HN 0.256 nan 8.270 nan 0.000 0.429 53 A N 0.770 123.479 122.820 -0.186 0.000 2.084 53 A HA -0.156 4.159 4.320 -0.008 0.000 0.221 53 A C 2.067 179.502 177.584 -0.248 0.000 1.161 53 A CA 1.319 53.155 52.037 -0.336 0.000 0.653 53 A CB -0.546 18.038 19.000 -0.693 0.000 0.802 53 A HN 0.406 nan 8.150 nan 0.000 0.457 54 I N -0.628 119.860 120.570 -0.136 0.000 2.406 54 I HA -0.152 4.014 4.170 -0.008 0.000 0.249 54 I C 2.369 178.508 176.117 0.037 0.000 1.122 54 I CA 1.567 62.851 61.300 -0.027 0.000 1.431 54 I CB -0.453 37.486 38.000 -0.101 0.000 1.087 54 I HN 0.321 nan 8.210 nan 0.000 0.424 55 T N 0.031 114.596 114.554 0.018 0.000 2.777 55 T HA -0.177 4.169 4.350 -0.008 0.000 0.266 55 T C 1.956 176.677 174.700 0.035 0.000 1.040 55 T CA 0.974 63.096 62.100 0.036 0.000 1.141 55 T CB -0.307 68.574 68.868 0.022 0.000 0.868 55 T HN 0.115 nan 8.240 nan 0.000 0.444 56 R N 2.530 123.039 120.500 0.015 0.000 2.105 56 R HA 0.047 4.382 4.340 -0.008 0.000 0.239 56 R C 0.602 176.936 176.300 0.055 0.000 1.135 56 R CA 1.260 57.372 56.100 0.020 0.000 0.967 56 R CB -0.346 29.949 30.300 -0.010 0.000 0.861 56 R HN 0.571 nan 8.270 nan 0.000 0.442 57 N N -1.827 116.929 118.700 0.093 0.000 3.112 57 N HA 0.140 4.875 4.740 -0.008 0.000 0.231 57 N C -2.547 173.058 175.510 0.159 0.000 1.385 57 N CA -0.996 52.130 53.050 0.127 0.000 0.790 57 N CB 1.438 40.017 38.487 0.152 0.000 1.563 57 N HN -0.145 nan 8.380 nan 0.000 0.613 58 P HA -0.049 nan 4.420 nan 0.000 0.225 58 P C 1.085 178.518 177.300 0.222 0.000 1.148 58 P CA 0.605 63.830 63.100 0.209 0.000 0.779 58 P CB 0.306 32.131 31.700 0.208 0.000 0.780 59 L N -1.732 119.558 121.223 0.112 0.000 2.456 59 L HA -0.015 4.320 4.340 -0.008 0.000 0.224 59 L C 0.565 177.431 176.870 -0.008 0.000 1.148 59 L CA 0.359 55.237 54.840 0.065 0.000 0.825 59 L CB -0.451 41.626 42.059 0.030 0.000 0.937 59 L HN -0.159 nan 8.230 nan 0.000 0.450 60 V N 0.346 120.170 119.914 -0.150 0.000 2.461 60 V HA 0.197 4.312 4.120 -0.008 0.000 0.275 60 V C 1.226 177.133 176.094 -0.312 0.000 1.047 60 V CA 0.223 62.282 62.300 -0.401 0.000 0.955 60 V CB 1.253 32.446 31.823 -1.050 0.000 0.988 60 V HN 0.225 nan 8.190 nan 0.000 0.471 61 A N 4.871 127.611 122.820 -0.132 0.000 1.872 61 A HA -0.043 4.272 4.320 -0.008 0.000 0.214 61 A C 2.113 179.664 177.584 -0.056 0.000 1.187 61 A CA 1.493 53.563 52.037 0.056 0.000 0.614 61 A CB -0.470 18.540 19.000 0.018 0.000 0.826 61 A HN 0.647 nan 8.150 nan 0.000 0.442 62 V N -0.264 119.538 119.914 -0.187 0.000 2.277 62 V HA -0.405 3.711 4.120 -0.008 0.000 0.255 62 V C 2.456 178.478 176.094 -0.120 0.000 1.074 62 V CA 2.518 64.730 62.300 -0.146 0.000 1.058 62 V CB -1.424 30.314 31.823 -0.140 0.000 0.656 62 V HN 0.642 nan 8.190 nan 0.000 0.449 63 Y N -0.625 119.539 120.300 -0.227 0.000 2.053 63 Y HA -0.243 4.302 4.550 -0.008 0.000 0.277 63 Y C 2.484 178.122 175.900 -0.437 0.000 1.159 63 Y CA 1.343 59.215 58.100 -0.380 0.000 1.125 63 Y CB -1.874 36.333 38.460 -0.422 0.000 0.969 63 Y HN 0.252 nan 8.280 nan 0.000 0.492 64 Y N 0.585 120.877 120.300 -0.014 0.000 2.030 64 Y HA -0.347 4.198 4.550 -0.008 0.000 0.272 64 Y C 2.953 178.772 175.900 -0.134 0.000 1.185 64 Y CA 2.343 60.393 58.100 -0.084 0.000 1.120 64 Y CB -1.675 36.747 38.460 -0.064 0.000 0.955 64 Y HN 0.319 nan 8.280 nan 0.000 0.495 65 T N -1.857 112.736 114.554 0.065 0.000 2.759 65 T HA -0.201 4.144 4.350 -0.008 0.000 0.269 65 T C 1.715 176.369 174.700 -0.075 0.000 1.042 65 T CA 1.603 63.752 62.100 0.082 0.000 1.140 65 T CB -0.546 68.401 68.868 0.132 0.000 0.864 65 T HN 0.265 nan 8.240 nan 0.000 0.455 66 N N 1.519 120.051 118.700 -0.280 0.000 2.058 66 N HA -0.056 4.679 4.740 -0.008 0.000 0.191 66 N C 2.020 177.155 175.510 -0.625 0.000 1.037 66 N CA 1.582 54.282 53.050 -0.583 0.000 0.848 66 N CB -0.558 37.285 38.487 -1.074 0.000 1.021 66 N HN 0.541 nan 8.380 nan 0.000 0.422 67 R N 0.883 121.017 120.500 -0.609 0.000 2.083 67 R HA -0.084 4.251 4.340 -0.008 0.000 0.237 67 R C 2.067 178.067 176.300 -0.501 0.000 1.137 67 R CA 1.659 57.502 56.100 -0.430 0.000 0.951 67 R CB -0.379 29.698 30.300 -0.372 0.000 0.851 67 R HN 0.213 nan 8.270 nan 0.000 0.434 68 A N 1.079 123.643 122.820 -0.427 0.000 1.892 68 A HA -0.210 4.105 4.320 -0.008 0.000 0.218 68 A C 2.069 179.455 177.584 -0.330 0.000 1.188 68 A CA 1.673 53.517 52.037 -0.323 0.000 0.631 68 A CB -0.784 18.154 19.000 -0.103 0.000 0.822 68 A HN 0.446 nan 8.150 nan 0.000 0.447 69 L N -0.672 120.259 121.223 -0.487 0.000 2.191 69 L HA -0.132 4.204 4.340 -0.008 0.000 0.212 69 L C 2.284 178.939 176.870 -0.359 0.000 1.103 69 L CA 1.909 56.326 54.840 -0.706 0.000 0.769 69 L CB -0.844 40.802 42.059 -0.689 0.000 0.908 69 L HN 0.452 nan 8.230 nan 0.000 0.438 70 C N -1.647 117.535 119.300 -0.196 0.000 2.500 70 C HA -0.072 4.384 4.460 -0.008 0.000 0.279 70 C C 2.464 177.499 174.990 0.076 0.000 1.288 70 C CA 0.074 59.078 59.018 -0.023 0.000 1.710 70 C CB -0.931 26.931 27.740 0.204 0.000 2.052 70 C HN 0.575 nan 8.230 nan 0.000 0.488 71 Y N 1.480 121.732 120.300 -0.081 0.000 2.228 71 Y HA -0.179 4.367 4.550 -0.007 0.000 0.285 71 Y C 2.336 178.179 175.900 -0.095 0.000 1.178 71 Y CA 0.998 59.065 58.100 -0.056 0.000 1.202 71 Y CB -1.109 37.326 38.460 -0.042 0.000 0.974 71 Y HN 0.336 nan 8.280 nan 0.000 0.527 72 L N -0.660 120.564 121.223 0.002 0.000 2.275 72 L HA -0.162 4.173 4.340 -0.008 0.000 0.215 72 L C 1.017 177.832 176.870 -0.091 0.000 1.119 72 L CA 1.043 55.838 54.840 -0.076 0.000 0.790 72 L CB -0.337 41.617 42.059 -0.175 0.000 0.919 72 L HN -0.041 nan 8.230 nan 0.000 0.443 73 K N 0.461 120.773 120.400 -0.147 0.000 3.165 73 K HA 0.149 4.465 4.320 -0.008 0.000 0.259 73 K C 0.352 176.933 176.600 -0.031 0.000 1.282 73 K CA -0.010 56.174 56.287 -0.170 0.000 1.259 73 K CB 0.086 32.261 32.500 -0.542 0.000 1.546 73 K HN 0.299 nan 8.250 nan 0.000 0.384 74 M N -3.526 116.067 119.600 -0.011 0.000 1.420 74 M HA 0.221 4.697 4.480 -0.008 0.000 0.268 74 M C -1.335 174.956 176.300 -0.015 0.000 2.150 74 M CA -0.654 54.653 55.300 0.011 0.000 0.611 74 M CB 0.951 33.567 32.600 0.026 0.000 2.197 74 M HN -0.178 nan 8.290 nan 0.000 0.646 75 Q N 1.594 121.370 119.800 -0.040 0.000 4.018 75 Q HA 0.218 4.553 4.340 -0.008 0.000 0.141 75 Q C -1.233 174.715 176.000 -0.086 0.000 0.839 75 Q CA 0.230 56.003 55.803 -0.050 0.000 0.928 75 Q CB 0.752 29.464 28.738 -0.044 0.000 1.522 75 Q HN 0.642 nan 8.270 nan 0.000 0.507 76 Q N 0.036 119.798 119.800 -0.064 0.000 2.319 76 Q HA 0.295 4.630 4.340 -0.008 0.000 0.202 76 Q C -1.534 174.456 176.000 -0.017 0.000 0.896 76 Q CA -0.774 54.989 55.803 -0.066 0.000 0.942 76 Q CB -0.740 28.047 28.738 0.082 0.000 1.083 76 Q HN 0.235 nan 8.270 nan 0.000 0.510 77 P HA -0.311 nan 4.420 nan 0.000 0.255 77 P C 0.550 177.854 177.300 0.007 0.000 0.840 77 P CA 2.016 65.107 63.100 -0.014 0.000 1.096 77 P CB -0.199 31.485 31.700 -0.026 0.000 0.790 78 E N -0.421 119.781 120.200 0.003 0.000 2.219 78 E HA -0.204 4.141 4.350 -0.008 0.000 0.198 78 E C 2.268 178.898 176.600 0.050 0.000 0.998 78 E CA 1.450 57.861 56.400 0.017 0.000 0.818 78 E CB -0.599 29.106 29.700 0.009 0.000 0.741 78 E HN 0.517 nan 8.360 nan 0.000 0.477 79 Q N 0.240 120.082 119.800 0.070 0.000 1.890 79 Q HA -0.069 4.266 4.340 -0.008 0.000 0.208 79 Q C 2.414 178.579 176.000 0.275 0.000 0.982 79 Q CA 1.221 57.133 55.803 0.183 0.000 0.856 79 Q CB -0.433 28.381 28.738 0.126 0.000 0.915 79 Q HN 0.352 nan 8.270 nan 0.000 0.427 80 A N 1.518 124.568 122.820 0.383 0.000 2.009 80 A HA -0.231 4.084 4.320 -0.008 0.000 0.222 80 A C 2.003 179.652 177.584 0.108 0.000 1.175 80 A CA 1.426 53.611 52.037 0.246 0.000 0.651 80 A CB -0.926 18.190 19.000 0.192 0.000 0.815 80 A HN 0.468 nan 8.150 nan 0.000 0.459 81 L N -0.713 120.561 121.223 0.085 0.000 2.046 81 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 81 L C 2.592 179.475 176.870 0.022 0.000 1.077 81 L CA 2.507 57.371 54.840 0.040 0.000 0.747 81 L CB -1.309 40.763 42.059 0.023 0.000 0.896 81 L HN 0.422 nan 8.230 nan 0.000 0.432 82 A N -0.722 122.121 122.820 0.037 0.000 2.014 82 A HA -0.186 4.129 4.320 -0.008 0.000 0.218 82 A C 1.839 179.413 177.584 -0.016 0.000 1.163 82 A CA 1.427 53.470 52.037 0.010 0.000 0.652 82 A CB -0.447 18.573 19.000 0.034 0.000 0.808 82 A HN 0.452 nan 8.150 nan 0.000 0.449 83 D N -0.578 119.834 120.400 0.019 0.000 2.097 83 D HA -0.103 4.532 4.640 -0.008 0.000 0.197 83 D C 1.956 178.247 176.300 -0.014 0.000 0.984 83 D CA 1.270 55.281 54.000 0.018 0.000 0.826 83 D CB -0.454 40.331 40.800 -0.024 0.000 0.973 83 D HN 0.423 nan 8.370 nan 0.000 0.460 84 C N 0.636 119.935 119.300 -0.002 0.000 2.446 84 C HA 0.005 4.461 4.460 -0.008 0.000 0.277 84 C C 2.496 177.431 174.990 -0.092 0.000 1.275 84 C CA 0.123 59.131 59.018 -0.018 0.000 1.727 84 C CB -0.630 27.117 27.740 0.012 0.000 2.010 84 C HN 0.309 nan 8.230 nan 0.000 0.486 85 R N 0.817 121.262 120.500 -0.092 0.000 2.120 85 R HA -0.053 4.282 4.340 -0.008 0.000 0.234 85 R C 2.242 178.438 176.300 -0.174 0.000 1.123 85 R CA 1.082 57.113 56.100 -0.116 0.000 0.975 85 R CB -0.492 29.759 30.300 -0.082 0.000 0.866 85 R HN 0.624 nan 8.270 nan 0.000 0.446 86 R N -0.282 120.063 120.500 -0.258 0.000 2.073 86 R HA 0.038 4.373 4.340 -0.008 0.000 0.229 86 R C 2.234 178.246 176.300 -0.480 0.000 1.120 86 R CA 1.145 56.963 56.100 -0.470 0.000 0.967 86 R CB -0.222 29.577 30.300 -0.834 0.000 0.862 86 R HN 0.139 nan 8.270 nan 0.000 0.436 87 A N 1.179 123.804 122.820 -0.325 0.000 1.930 87 A HA -0.104 4.212 4.320 -0.008 0.000 0.217 87 A C 2.117 179.630 177.584 -0.119 0.000 1.175 87 A CA 1.057 53.018 52.037 -0.126 0.000 0.627 87 A CB -0.473 18.529 19.000 0.003 0.000 0.815 87 A HN 0.174 nan 8.150 nan 0.000 0.443 88 L N -0.641 120.493 121.223 -0.149 0.000 2.201 88 L HA -0.182 4.153 4.340 -0.008 0.000 0.212 88 L C 2.376 179.185 176.870 -0.101 0.000 1.105 88 L CA 1.352 56.107 54.840 -0.142 0.000 0.775 88 L CB -0.512 41.432 42.059 -0.191 0.000 0.913 88 L HN 0.483 nan 8.230 nan 0.000 0.440 89 E N -0.008 120.120 120.200 -0.120 0.000 2.274 89 E HA -0.144 4.201 4.350 -0.008 0.000 0.194 89 E C 2.121 178.677 176.600 -0.073 0.000 0.996 89 E CA 0.797 57.140 56.400 -0.095 0.000 0.840 89 E CB 0.068 29.697 29.700 -0.118 0.000 0.772 89 E HN 0.496 nan 8.360 nan 0.000 0.491 90 L N -0.047 121.130 121.223 -0.077 0.000 2.416 90 L HA 0.033 4.368 4.340 -0.008 0.000 0.216 90 L C 1.638 178.490 176.870 -0.031 0.000 1.098 90 L CA 0.375 55.190 54.840 -0.043 0.000 0.840 90 L CB 0.298 42.344 42.059 -0.021 0.000 0.981 90 L HN 0.059 nan 8.230 nan 0.000 0.462 91 D N -1.190 119.189 120.400 -0.034 0.000 3.074 91 D HA 0.210 4.845 4.640 -0.008 0.000 0.227 91 D C 1.393 177.689 176.300 -0.006 0.000 1.553 91 D CA 1.216 55.205 54.000 -0.018 0.000 1.347 91 D CB 0.540 41.331 40.800 -0.016 0.000 1.021 91 D HN 0.006 nan 8.370 nan 0.000 0.260 92 G N 0.172 108.972 108.800 -0.000 0.000 2.195 92 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.224 92 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.224 92 G C 0.611 175.589 174.900 0.129 0.000 0.990 92 G CA 0.493 45.617 45.100 0.039 0.000 0.639 92 G HN 0.416 nan 8.290 nan 0.000 0.514 93 Q N 0.086 119.950 119.800 0.107 0.000 2.084 93 Q HA 0.368 4.703 4.340 -0.008 0.000 0.230 93 Q C 0.477 176.548 176.000 0.119 0.000 0.806 93 Q CA 0.276 56.149 55.803 0.116 0.000 1.083 93 Q CB 1.219 29.982 28.738 0.042 0.000 1.208 93 Q HN 0.315 nan 8.270 nan 0.000 0.462 94 S N 0.283 116.060 115.700 0.128 0.000 2.429 94 S HA 0.084 4.549 4.470 -0.008 0.000 0.292 94 S C 1.350 176.041 174.600 0.151 0.000 1.183 94 S CA -0.310 57.932 58.200 0.071 0.000 1.088 94 S CB 0.583 63.774 63.200 -0.015 0.000 1.018 94 S HN 0.223 nan 8.310 nan 0.000 0.511 95 V N 6.495 126.457 119.914 0.079 0.000 2.295 95 V HA -0.143 3.972 4.120 -0.008 0.000 0.246 95 V C 2.564 178.631 176.094 -0.045 0.000 1.049 95 V CA 1.938 64.273 62.300 0.057 0.000 1.024 95 V CB -0.508 31.337 31.823 0.036 0.000 0.648 95 V HN 0.834 nan 8.190 nan 0.000 0.447 96 K N -0.443 119.857 120.400 -0.166 0.000 2.211 96 K HA -0.092 4.224 4.320 -0.008 0.000 0.203 96 K C 2.151 178.487 176.600 -0.440 0.000 1.050 96 K CA 1.170 57.191 56.287 -0.444 0.000 0.945 96 K CB -0.200 32.069 32.500 -0.386 0.000 0.732 96 K HN 0.474 nan 8.250 nan 0.000 0.451 97 A N 0.166 122.873 122.820 -0.188 0.000 1.897 97 A HA -0.149 4.167 4.320 -0.008 0.000 0.215 97 A C 1.610 179.091 177.584 -0.173 0.000 1.181 97 A CA 1.380 53.321 52.037 -0.160 0.000 0.620 97 A CB -0.650 18.247 19.000 -0.171 0.000 0.821 97 A HN 0.345 nan 8.150 nan 0.000 0.443 98 H N -2.034 117.003 119.070 -0.055 0.000 2.321 98 H HA -0.065 4.486 4.556 -0.008 0.000 0.300 98 H C 1.738 177.054 175.328 -0.020 0.000 1.087 98 H CA 1.997 58.031 56.048 -0.024 0.000 1.319 98 H CB -0.367 29.390 29.762 -0.008 0.000 1.379 98 H HN 0.516 nan 8.280 nan 0.000 0.501 99 F N 0.508 120.388 119.950 -0.117 0.000 2.027 99 F HA -0.328 4.195 4.527 -0.007 0.000 0.297 99 F C 1.757 177.504 175.800 -0.088 0.000 1.129 99 F CA 1.546 59.429 58.000 -0.195 0.000 1.195 99 F CB -0.402 38.329 39.000 -0.450 0.000 0.960 99 F HN 0.056 nan 8.300 nan 0.000 0.485 100 F N -0.143 119.937 119.950 0.217 0.000 2.293 100 F HA -0.136 4.386 4.527 -0.007 0.000 0.300 100 F C 2.331 178.121 175.800 -0.017 0.000 1.086 100 F CA 0.762 58.812 58.000 0.083 0.000 1.375 100 F CB -1.447 37.595 39.000 0.070 0.000 1.045 100 F HN 0.074 nan 8.300 nan 0.000 0.516 101 L N -0.327 120.966 121.223 0.117 0.000 2.027 101 L HA -0.066 4.269 4.340 -0.008 0.000 0.206 101 L C 2.380 179.248 176.870 -0.003 0.000 1.074 101 L CA 1.612 56.473 54.840 0.035 0.000 0.745 101 L CB -0.822 41.221 42.059 -0.025 0.000 0.898 101 L HN 0.218 nan 8.230 nan 0.000 0.433 102 G N -1.666 107.111 108.800 -0.039 0.000 2.920 102 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.208 102 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.208 102 G C 1.300 176.107 174.900 -0.155 0.000 1.159 102 G CA 0.155 45.199 45.100 -0.094 0.000 0.784 102 G HN 0.324 nan 8.290 nan 0.000 0.535 103 Q N -0.017 119.705 119.800 -0.130 0.000 2.339 103 Q HA 0.007 4.342 4.340 -0.008 0.000 0.205 103 Q C 2.437 178.399 176.000 -0.063 0.000 0.925 103 Q CA 1.172 56.895 55.803 -0.133 0.000 0.898 103 Q CB -0.478 28.238 28.738 -0.037 0.000 1.013 103 Q HN 0.480 nan 8.270 nan 0.000 0.504 104 C N -0.807 118.479 119.300 -0.022 0.000 2.514 104 C HA 0.180 4.635 4.460 -0.008 0.000 0.271 104 C C 2.057 177.011 174.990 -0.059 0.000 1.399 104 C CA 0.016 59.020 59.018 -0.023 0.000 1.765 104 C CB -0.494 27.256 27.740 0.018 0.000 1.893 104 C HN 0.407 nan 8.230 nan 0.000 0.531 105 Q N 0.258 120.011 119.800 -0.079 0.000 2.331 105 Q HA 0.184 4.519 4.340 -0.008 0.000 0.203 105 Q C 2.012 177.892 176.000 -0.200 0.000 0.944 105 Q CA 0.589 56.325 55.803 -0.111 0.000 0.892 105 Q CB -0.054 28.631 28.738 -0.088 0.000 0.983 105 Q HN 0.729 nan 8.270 nan 0.000 0.482 106 L N 0.754 121.854 121.223 -0.204 0.000 2.650 106 L HA -0.042 4.294 4.340 -0.008 0.000 0.235 106 L C 0.913 177.632 176.870 -0.253 0.000 1.149 106 L CA 0.513 55.180 54.840 -0.288 0.000 0.887 106 L CB 0.240 42.186 42.059 -0.188 0.000 1.021 106 L HN 0.181 nan 8.230 nan 0.000 0.441 107 E N -0.954 119.136 120.200 -0.183 0.000 2.485 107 E HA 0.124 4.469 4.350 -0.008 0.000 0.213 107 E C 1.191 177.724 176.600 -0.112 0.000 0.923 107 E CA 0.266 56.593 56.400 -0.122 0.000 1.054 107 E CB 0.665 30.321 29.700 -0.074 0.000 1.077 107 E HN 0.495 nan 8.360 nan 0.000 0.509 108 M N 0.485 120.006 119.600 -0.131 0.000 2.475 108 M HA 0.159 4.634 4.480 -0.008 0.000 0.283 108 M C -0.507 175.722 176.300 -0.117 0.000 1.165 108 M CA 0.105 55.349 55.300 -0.093 0.000 0.976 108 M CB 0.478 33.039 32.600 -0.065 0.000 1.428 108 M HN -0.134 nan 8.290 nan 0.000 0.495 109 E N 1.054 121.113 120.200 -0.235 0.000 2.210 109 E HA -0.151 4.194 4.350 -0.008 0.000 0.201 109 E C -0.621 175.895 176.600 -0.141 0.000 1.339 109 E CA 0.226 56.450 56.400 -0.293 0.000 0.699 109 E CB -1.103 28.633 29.700 0.060 0.000 1.126 109 E HN 0.368 nan 8.360 nan 0.000 0.355 110 S N 0.103 115.657 115.700 -0.243 0.000 2.558 110 S HA 0.170 4.635 4.470 -0.008 0.000 0.238 110 S C 0.496 175.085 174.600 -0.019 0.000 1.183 110 S CA -0.576 57.599 58.200 -0.042 0.000 1.185 110 S CB 0.108 63.279 63.200 -0.048 0.000 1.003 110 S HN 0.318 nan 8.310 nan 0.000 0.478 111 Y N 1.381 121.683 120.300 0.003 0.000 2.271 111 Y HA -0.278 4.267 4.550 -0.008 0.000 0.284 111 Y C 2.033 177.935 175.900 0.004 0.000 1.189 111 Y CA 1.197 59.300 58.100 0.006 0.000 1.229 111 Y CB -0.683 37.789 38.460 0.021 0.000 0.973 111 Y HN 0.296 nan 8.280 nan 0.000 0.537 112 D N -0.035 120.469 120.400 0.173 0.000 2.081 112 D HA -0.139 4.496 4.640 -0.008 0.000 0.194 112 D C 1.973 178.305 176.300 0.053 0.000 0.986 112 D CA 1.769 55.826 54.000 0.096 0.000 0.837 112 D CB -0.238 40.608 40.800 0.076 0.000 0.985 112 D HN 0.403 nan 8.370 nan 0.000 0.448 113 E N 0.659 120.880 120.200 0.035 0.000 2.204 113 E HA -0.005 4.340 4.350 -0.008 0.000 0.194 113 E C 1.828 178.430 176.600 0.004 0.000 0.989 113 E CA 0.927 57.338 56.400 0.018 0.000 0.824 113 E CB -0.289 29.418 29.700 0.011 0.000 0.756 113 E HN 0.246 nan 8.360 nan 0.000 0.477 114 A N 1.558 124.370 122.820 -0.013 0.000 1.834 114 A HA -0.210 4.105 4.320 -0.008 0.000 0.216 114 A C 2.292 179.854 177.584 -0.036 0.000 1.203 114 A CA 1.649 53.658 52.037 -0.047 0.000 0.621 114 A CB -0.919 18.027 19.000 -0.090 0.000 0.841 114 A HN 0.217 nan 8.150 nan 0.000 0.446 115 I N -0.087 120.478 120.570 -0.009 0.000 2.248 115 I HA -0.334 3.832 4.170 -0.008 0.000 0.248 115 I C 2.960 179.072 176.117 -0.010 0.000 1.107 115 I CA 1.112 62.406 61.300 -0.010 0.000 1.373 115 I CB -0.584 37.426 38.000 0.017 0.000 1.055 115 I HN 0.407 nan 8.210 nan 0.000 0.418 116 A N 1.323 124.146 122.820 0.005 0.000 1.892 116 A HA -0.250 4.065 4.320 -0.008 0.000 0.218 116 A C 2.119 179.711 177.584 0.014 0.000 1.188 116 A CA 2.206 54.248 52.037 0.009 0.000 0.631 116 A CB -0.686 18.324 19.000 0.018 0.000 0.822 116 A HN 0.461 nan 8.150 nan 0.000 0.447 117 N N -0.069 118.644 118.700 0.022 0.000 2.135 117 N HA -0.028 4.708 4.740 -0.008 0.000 0.186 117 N C 1.764 177.293 175.510 0.031 0.000 1.027 117 N CA 1.239 54.324 53.050 0.060 0.000 0.849 117 N CB -0.465 38.062 38.487 0.068 0.000 1.002 117 N HN 0.489 nan 8.380 nan 0.000 0.425 118 L N 1.225 122.431 121.223 -0.029 0.000 2.081 118 L HA -0.202 4.133 4.340 -0.008 0.000 0.212 118 L C 2.565 179.456 176.870 0.036 0.000 1.080 118 L CA 1.175 55.989 54.840 -0.045 0.000 0.754 118 L CB -0.363 41.628 42.059 -0.113 0.000 0.893 118 L HN 0.166 nan 8.230 nan 0.000 0.433 119 Q N 0.111 119.919 119.800 0.014 0.000 2.020 119 Q HA -0.194 4.141 4.340 -0.008 0.000 0.202 119 Q C 2.342 178.382 176.000 0.067 0.000 0.982 119 Q CA 1.602 57.426 55.803 0.034 0.000 0.838 119 Q CB -0.221 28.517 28.738 -0.000 0.000 0.899 119 Q HN 0.422 nan 8.270 nan 0.000 0.423 120 R N -0.104 120.391 120.500 -0.009 0.000 2.096 120 R HA -0.148 4.187 4.340 -0.008 0.000 0.240 120 R C 2.161 178.383 176.300 -0.130 0.000 1.139 120 R CA 1.428 57.454 56.100 -0.124 0.000 0.952 120 R CB -0.407 29.733 30.300 -0.267 0.000 0.854 120 R HN 0.248 nan 8.270 nan 0.000 0.436 121 A N -0.313 122.495 122.820 -0.019 0.000 2.070 121 A HA -0.208 4.107 4.320 -0.008 0.000 0.220 121 A C 1.799 179.453 177.584 0.117 0.000 1.159 121 A CA 1.111 53.190 52.037 0.071 0.000 0.656 121 A CB -0.470 18.651 19.000 0.202 0.000 0.800 121 A HN 0.482 nan 8.150 nan 0.000 0.453 122 Y N 1.272 121.578 120.300 0.010 0.000 2.159 122 Y HA -0.135 4.411 4.550 -0.006 0.000 0.285 122 Y C 2.945 178.850 175.900 0.008 0.000 1.106 122 Y CA 1.999 60.117 58.100 0.030 0.000 1.095 122 Y CB -0.585 37.892 38.460 0.029 0.000 1.015 122 Y HN 0.383 nan 8.280 nan 0.000 0.491 123 S N 0.548 116.326 115.700 0.129 0.000 2.407 123 S HA -0.268 4.197 4.470 -0.008 0.000 0.235 123 S C 2.007 176.556 174.600 -0.085 0.000 1.036 123 S CA 1.802 60.001 58.200 -0.002 0.000 1.013 123 S CB -1.161 62.070 63.200 0.051 0.000 0.820 123 S HN 0.540 nan 8.310 nan 0.000 0.476 124 L N 1.293 122.468 121.223 -0.080 0.000 1.988 124 L HA -0.008 4.327 4.340 -0.008 0.000 0.207 124 L C 3.190 180.016 176.870 -0.073 0.000 1.071 124 L CA 1.264 56.057 54.840 -0.077 0.000 0.744 124 L CB -0.929 41.083 42.059 -0.079 0.000 0.893 124 L HN 0.487 nan 8.230 nan 0.000 0.433 125 A N -0.471 122.307 122.820 -0.069 0.000 2.194 125 A HA -0.262 4.053 4.320 -0.008 0.000 0.220 125 A C 2.253 179.762 177.584 -0.126 0.000 1.162 125 A CA 1.936 53.944 52.037 -0.047 0.000 0.674 125 A CB -0.409 18.611 19.000 0.033 0.000 0.789 125 A HN 0.368 nan 8.150 nan 0.000 0.470 126 K N -0.328 119.957 120.400 -0.193 0.000 2.044 126 K HA -0.041 4.274 4.320 -0.008 0.000 0.204 126 K C 1.880 178.414 176.600 -0.111 0.000 1.045 126 K CA 1.090 57.261 56.287 -0.193 0.000 0.951 126 K CB -0.141 32.211 32.500 -0.247 0.000 0.738 126 K HN 0.525 nan 8.250 nan 0.000 0.443 127 E N 0.672 120.820 120.200 -0.086 0.000 2.070 127 E HA -0.247 4.098 4.350 -0.008 0.000 0.197 127 E C 1.628 178.196 176.600 -0.054 0.000 1.004 127 E CA 1.430 57.795 56.400 -0.058 0.000 0.805 127 E CB -0.021 29.651 29.700 -0.046 0.000 0.744 127 E HN 0.378 nan 8.360 nan 0.000 0.451 128 Q N 0.589 120.356 119.800 -0.054 0.000 2.452 128 Q HA 0.022 4.357 4.340 -0.008 0.000 0.214 128 Q C -0.224 175.740 176.000 -0.060 0.000 0.966 128 Q CA -0.147 55.628 55.803 -0.047 0.000 0.964 128 Q CB -0.163 28.555 28.738 -0.033 0.000 0.992 128 Q HN 0.130 nan 8.270 nan 0.000 0.517 129 R N 0.971 121.429 120.500 -0.070 0.000 3.034 129 R HA -0.223 4.112 4.340 -0.008 0.000 0.237 129 R C -1.134 175.107 176.300 -0.098 0.000 0.861 129 R CA 0.075 56.127 56.100 -0.079 0.000 0.588 129 R CB -1.414 28.848 30.300 -0.064 0.000 1.035 129 R HN 0.302 nan 8.270 nan 0.000 0.488 130 L N 0.710 121.865 121.223 -0.114 0.000 2.376 130 L HA 0.371 4.706 4.340 -0.008 0.000 0.267 130 L C 0.589 177.320 176.870 -0.232 0.000 1.035 130 L CA -0.763 53.971 54.840 -0.178 0.000 0.800 130 L CB 1.506 43.476 42.059 -0.147 0.000 1.290 130 L HN 0.445 nan 8.230 nan 0.000 0.462 131 N N -0.749 117.695 118.700 -0.427 0.000 2.442 131 N HA 0.500 5.235 4.740 -0.008 0.000 0.274 131 N C -1.406 173.724 175.510 -0.632 0.000 1.002 131 N CA -0.566 52.256 53.050 -0.380 0.000 0.910 131 N CB 1.369 39.689 38.487 -0.279 0.000 1.244 131 N HN 0.339 nan 8.380 nan 0.000 0.492 132 F N 0.983 120.913 119.950 -0.034 0.000 2.453 132 F HA 0.351 4.876 4.527 -0.003 0.000 0.382 132 F C 0.855 176.670 175.800 0.024 0.000 1.495 132 F CA -0.856 57.131 58.000 -0.022 0.000 1.071 132 F CB 0.689 39.659 39.000 -0.050 0.000 1.577 132 F HN 0.710 nan 8.300 nan 0.000 0.508 133 G N 0.654 109.550 108.800 0.160 0.000 2.368 133 G HA2 0.186 4.142 3.960 -0.008 0.000 0.233 133 G HA3 0.186 4.142 3.960 -0.008 0.000 0.233 133 G C 0.727 175.719 174.900 0.153 0.000 1.267 133 G CA 0.638 45.821 45.100 0.137 0.000 0.873 133 G HN 0.811 nan 8.290 nan 0.000 0.539 134 D N -0.092 120.394 120.400 0.143 0.000 3.047 134 D HA -0.274 4.361 4.640 -0.008 0.000 0.220 134 D C 0.490 176.875 176.300 0.141 0.000 1.189 134 D CA 2.116 56.192 54.000 0.126 0.000 0.899 134 D CB -1.073 39.785 40.800 0.096 0.000 1.104 134 D HN 0.490 nan 8.370 nan 0.000 0.395 135 D N -0.510 119.994 120.400 0.173 0.000 2.154 135 D HA 0.174 4.809 4.640 -0.008 0.000 0.211 135 D C 2.109 178.530 176.300 0.202 0.000 0.977 135 D CA 1.507 55.595 54.000 0.146 0.000 0.869 135 D CB 0.013 40.864 40.800 0.084 0.000 1.022 135 D HN 0.415 nan 8.370 nan 0.000 0.461 136 I N 1.306 122.014 120.570 0.230 0.000 2.193 136 I HA -0.073 4.092 4.170 -0.008 0.000 0.240 136 I C -0.768 175.473 176.117 0.206 0.000 1.084 136 I CA 0.696 62.197 61.300 0.335 0.000 1.365 136 I CB -1.492 36.746 38.000 0.395 0.000 1.064 136 I HN 0.039 nan 8.210 nan 0.000 0.410 137 P HA -0.194 nan 4.420 nan 0.000 0.218 137 P C 1.705 179.032 177.300 0.044 0.000 1.146 137 P CA 1.656 64.776 63.100 0.033 0.000 0.813 137 P CB 0.049 31.778 31.700 0.048 0.000 0.778 138 S N -0.585 115.169 115.700 0.091 0.000 2.395 138 S HA 0.051 4.516 4.470 -0.008 0.000 0.225 138 S C 2.105 176.746 174.600 0.069 0.000 1.027 138 S CA 0.851 59.098 58.200 0.079 0.000 0.965 138 S CB -0.802 62.455 63.200 0.095 0.000 0.812 138 S HN 0.124 nan 8.310 nan 0.000 0.482 139 A N 1.920 124.796 122.820 0.094 0.000 1.933 139 A HA 0.059 4.374 4.320 -0.008 0.000 0.218 139 A C 2.088 179.659 177.584 -0.021 0.000 1.175 139 A CA 1.091 53.143 52.037 0.024 0.000 0.628 139 A CB -0.649 18.323 19.000 -0.047 0.000 0.814 139 A HN 0.503 nan 8.150 nan 0.000 0.444 140 L N -0.333 120.884 121.223 -0.010 0.000 1.994 140 L HA -0.125 4.211 4.340 -0.008 0.000 0.208 140 L C 2.601 179.467 176.870 -0.006 0.000 1.071 140 L CA 1.786 56.607 54.840 -0.031 0.000 0.745 140 L CB -1.494 40.525 42.059 -0.067 0.000 0.892 140 L HN 0.436 nan 8.230 nan 0.000 0.431 141 R N -0.171 120.332 120.500 0.005 0.000 2.132 141 R HA -0.244 4.091 4.340 -0.008 0.000 0.233 141 R C 2.214 178.547 176.300 0.055 0.000 1.125 141 R CA 2.032 58.147 56.100 0.026 0.000 0.914 141 R CB -0.761 29.562 30.300 0.037 0.000 0.845 141 R HN 0.251 nan 8.270 nan 0.000 0.431 142 I N 0.806 121.408 120.570 0.052 0.000 2.185 142 I HA -0.345 3.820 4.170 -0.008 0.000 0.246 142 I C 2.624 178.793 176.117 0.086 0.000 1.088 142 I CA 1.750 63.086 61.300 0.061 0.000 1.347 142 I CB -0.477 37.541 38.000 0.029 0.000 1.041 142 I HN 0.299 nan 8.210 nan 0.000 0.415 143 A N 0.233 123.087 122.820 0.058 0.000 2.019 143 A HA -0.188 4.127 4.320 -0.008 0.000 0.219 143 A C 2.298 179.972 177.584 0.150 0.000 1.164 143 A CA 1.473 53.561 52.037 0.085 0.000 0.644 143 A CB -0.326 18.685 19.000 0.018 0.000 0.805 143 A HN 0.268 nan 8.150 nan 0.000 0.449 144 K N 0.260 120.723 120.400 0.106 0.000 1.991 144 K HA -0.063 4.252 4.320 -0.008 0.000 0.207 144 K C 1.848 178.548 176.600 0.166 0.000 1.045 144 K CA 1.494 57.841 56.287 0.100 0.000 0.937 144 K CB -0.555 31.963 32.500 0.030 0.000 0.720 144 K HN 0.505 nan 8.250 nan 0.000 0.438 145 K N 1.293 121.811 120.400 0.197 0.000 2.127 145 K HA -0.212 4.104 4.320 -0.008 0.000 0.208 145 K C 2.248 179.046 176.600 0.329 0.000 1.047 145 K CA 1.658 58.136 56.287 0.318 0.000 0.927 145 K CB -0.122 32.647 32.500 0.448 0.000 0.716 145 K HN -0.005 nan 8.250 nan 0.000 0.450 146 K N 0.745 121.310 120.400 0.276 0.000 1.965 146 K HA -0.112 4.203 4.320 -0.008 0.000 0.214 146 K C 2.037 178.708 176.600 0.119 0.000 1.046 146 K CA 1.282 57.746 56.287 0.295 0.000 0.944 146 K CB -0.198 32.564 32.500 0.437 0.000 0.726 146 K HN 0.019 nan 8.250 nan 0.000 0.441 147 R N 0.041 120.585 120.500 0.074 0.000 2.165 147 R HA -0.256 4.079 4.340 -0.008 0.000 0.254 147 R C 2.093 178.318 176.300 -0.125 0.000 1.153 147 R CA 2.119 58.030 56.100 -0.316 0.000 0.971 147 R CB -0.572 29.736 30.300 0.013 0.000 0.878 147 R HN 0.543 nan 8.270 nan 0.000 0.449 148 W N 1.418 122.643 121.300 -0.126 0.000 2.338 148 W HA -0.218 4.437 4.660 -0.008 0.000 0.325 148 W C 1.537 178.009 176.519 -0.079 0.000 1.206 148 W CA 1.267 58.563 57.345 -0.082 0.000 1.257 148 W CB -0.581 28.862 29.460 -0.030 0.000 1.184 148 W HN 0.170 nan 8.180 nan 0.000 0.456 149 N N 0.709 119.340 118.700 -0.115 0.000 2.242 149 N HA -0.231 4.504 4.740 -0.008 0.000 0.191 149 N C 1.770 177.131 175.510 -0.248 0.000 1.005 149 N CA 1.893 54.806 53.050 -0.229 0.000 0.877 149 N CB -0.937 37.557 38.487 0.011 0.000 0.983 149 N HN 0.196 nan 8.380 nan 0.000 0.439 150 S N 0.798 116.347 115.700 -0.252 0.000 2.335 150 S HA -0.027 4.438 4.470 -0.008 0.000 0.217 150 S C 1.916 176.342 174.600 -0.289 0.000 1.032 150 S CA 0.337 58.366 58.200 -0.285 0.000 0.985 150 S CB -0.299 62.574 63.200 -0.544 0.000 0.896 150 S HN 0.149 nan 8.310 nan 0.000 0.445 151 I N 1.887 122.266 120.570 -0.320 0.000 2.361 151 I HA -0.071 4.094 4.170 -0.008 0.000 0.251 151 I C 2.323 178.227 176.117 -0.356 0.000 1.133 151 I CA 1.763 62.905 61.300 -0.263 0.000 1.413 151 I CB -0.495 37.415 38.000 -0.150 0.000 1.073 151 I HN 0.452 nan 8.210 nan 0.000 0.424 152 E N 0.808 120.643 120.200 -0.609 0.000 2.015 152 E HA -0.225 4.120 4.350 -0.008 0.000 0.191 152 E C 2.057 178.456 176.600 -0.336 0.000 0.991 152 E CA 1.826 57.835 56.400 -0.651 0.000 0.802 152 E CB -0.290 28.797 29.700 -1.021 0.000 0.759 152 E HN 0.537 nan 8.360 nan 0.000 0.447 153 E N 0.096 120.131 120.200 -0.274 0.000 2.086 153 E HA -0.265 4.081 4.350 -0.008 0.000 0.200 153 E C 2.169 178.708 176.600 -0.102 0.000 1.012 153 E CA 1.261 57.569 56.400 -0.154 0.000 0.812 153 E CB -0.276 29.350 29.700 -0.124 0.000 0.743 153 E HN 0.069 nan 8.360 nan 0.000 0.453 154 R N 1.422 121.853 120.500 -0.114 0.000 2.285 154 R HA -0.074 4.261 4.340 -0.008 0.000 0.213 154 R C 1.959 178.261 176.300 0.003 0.000 1.068 154 R CA 0.845 56.913 56.100 -0.053 0.000 1.004 154 R CB -0.103 30.152 30.300 -0.075 0.000 0.873 154 R HN 0.102 nan 8.270 nan 0.000 0.467 155 R N -0.105 120.360 120.500 -0.059 0.000 2.062 155 R HA -0.028 4.307 4.340 -0.008 0.000 0.226 155 R C 2.019 178.322 176.300 0.004 0.000 1.125 155 R CA 1.016 57.093 56.100 -0.039 0.000 0.966 155 R CB -0.194 30.046 30.300 -0.100 0.000 0.861 155 R HN 0.060 nan 8.270 nan 0.000 0.433 156 I N 0.731 121.296 120.570 -0.010 0.000 2.335 156 I HA -0.230 3.935 4.170 -0.008 0.000 0.251 156 I C 2.127 178.282 176.117 0.064 0.000 1.129 156 I CA 1.481 62.792 61.300 0.019 0.000 1.402 156 I CB -0.764 37.233 38.000 -0.005 0.000 1.069 156 I HN 0.307 nan 8.210 nan 0.000 0.424 157 H N 0.788 119.842 119.070 -0.026 0.000 2.267 157 H HA -0.178 4.373 4.556 -0.008 0.000 0.297 157 H C 2.194 177.527 175.328 0.009 0.000 1.080 157 H CA 1.894 57.933 56.048 -0.014 0.000 1.278 157 H CB -0.031 29.716 29.762 -0.026 0.000 1.365 157 H HN 0.200 nan 8.280 nan 0.000 0.489 158 Q N 0.756 120.555 119.800 -0.001 0.000 2.077 158 Q HA -0.184 4.151 4.340 -0.008 0.000 0.206 158 Q C 2.304 178.304 176.000 -0.001 0.000 0.989 158 Q CA 1.811 57.586 55.803 -0.047 0.000 0.853 158 Q CB -0.433 28.316 28.738 0.018 0.000 0.907 158 Q HN 0.694 nan 8.270 nan 0.000 0.418 159 E N 0.288 120.528 120.200 0.066 0.000 2.021 159 E HA -0.144 4.202 4.350 -0.008 0.000 0.200 159 E C 2.155 178.861 176.600 0.177 0.000 1.015 159 E CA 1.554 58.070 56.400 0.193 0.000 0.824 159 E CB -0.063 29.752 29.700 0.192 0.000 0.762 159 E HN 0.214 nan 8.360 nan 0.000 0.454 160 S N 0.690 116.417 115.700 0.045 0.000 2.399 160 S HA -0.140 4.325 4.470 -0.008 0.000 0.231 160 S C 1.723 176.294 174.600 -0.049 0.000 1.022 160 S CA 0.669 58.847 58.200 -0.037 0.000 0.983 160 S CB -0.138 63.021 63.200 -0.068 0.000 0.803 160 S HN 0.204 nan 8.310 nan 0.000 0.480 161 E N 0.798 120.928 120.200 -0.117 0.000 2.110 161 E HA -0.086 4.260 4.350 -0.008 0.000 0.193 161 E C 2.016 178.608 176.600 -0.013 0.000 0.988 161 E CA 0.694 57.001 56.400 -0.155 0.000 0.804 161 E CB -0.246 29.238 29.700 -0.359 0.000 0.745 161 E HN 0.367 nan 8.360 nan 0.000 0.458 162 L N 0.705 121.961 121.223 0.055 0.000 2.049 162 L HA -0.105 4.230 4.340 -0.008 0.000 0.203 162 L C 2.509 179.488 176.870 0.182 0.000 1.074 162 L CA 1.724 56.664 54.840 0.168 0.000 0.749 162 L CB -0.895 41.297 42.059 0.222 0.000 0.907 162 L HN 0.185 nan 8.230 nan 0.000 0.439 163 H N -0.576 118.461 119.070 -0.054 0.000 2.325 163 H HA -0.176 4.375 4.556 -0.008 0.000 0.293 163 H C 2.012 177.205 175.328 -0.225 0.000 1.106 163 H CA 2.152 57.944 56.048 -0.428 0.000 1.247 163 H CB -0.083 29.193 29.762 -0.810 0.000 1.359 163 H HN 0.427 nan 8.280 nan 0.000 0.488 164 S N -0.312 115.476 115.700 0.147 0.000 2.368 164 S HA -0.150 4.315 4.470 -0.008 0.000 0.224 164 S C 1.993 176.641 174.600 0.081 0.000 1.029 164 S CA 0.988 59.255 58.200 0.111 0.000 0.988 164 S CB -0.604 62.628 63.200 0.053 0.000 0.838 164 S HN 0.629 nan 8.310 nan 0.000 0.462 165 Y N 1.624 121.912 120.300 -0.021 0.000 2.274 165 Y HA -0.104 4.442 4.550 -0.008 0.000 0.290 165 Y C 1.772 177.655 175.900 -0.028 0.000 1.145 165 Y CA 0.994 59.081 58.100 -0.021 0.000 1.203 165 Y CB -0.278 38.172 38.460 -0.018 0.000 0.984 165 Y HN 0.105 nan 8.280 nan 0.000 0.533 166 L N -0.456 120.698 121.223 -0.114 0.000 2.034 166 L HA -0.114 4.221 4.340 -0.008 0.000 0.203 166 L C 2.763 179.496 176.870 -0.229 0.000 1.074 166 L CA 2.374 57.071 54.840 -0.239 0.000 0.748 166 L CB -1.495 40.518 42.059 -0.077 0.000 0.905 166 L HN 0.278 nan 8.230 nan 0.000 0.439 167 T N -0.779 113.651 114.554 -0.207 0.000 2.751 167 T HA -0.282 4.063 4.350 -0.008 0.000 0.268 167 T C 2.048 176.684 174.700 -0.106 0.000 1.045 167 T CA 1.776 63.781 62.100 -0.158 0.000 1.142 167 T CB -0.050 68.753 68.868 -0.109 0.000 0.851 167 T HN 0.280 nan 8.240 nan 0.000 0.474 168 R N -0.243 120.184 120.500 -0.122 0.000 2.127 168 R HA 0.222 4.557 4.340 -0.008 0.000 0.217 168 R C 2.590 178.803 176.300 -0.146 0.000 1.074 168 R CA 0.712 56.748 56.100 -0.107 0.000 0.991 168 R CB -0.273 29.978 30.300 -0.081 0.000 0.895 168 R HN 0.374 nan 8.270 nan 0.000 0.450 169 L N 0.671 121.742 121.223 -0.253 0.000 2.083 169 L HA -0.183 4.152 4.340 -0.008 0.000 0.209 169 L C 2.312 179.110 176.870 -0.119 0.000 1.083 169 L CA 1.302 55.995 54.840 -0.244 0.000 0.752 169 L CB -0.335 41.491 42.059 -0.387 0.000 0.899 169 L HN 0.198 nan 8.230 nan 0.000 0.433 170 I N -0.073 120.444 120.570 -0.090 0.000 2.072 170 I HA -0.291 3.875 4.170 -0.008 0.000 0.235 170 I C 2.696 178.834 176.117 0.036 0.000 1.058 170 I CA 1.355 62.659 61.300 0.007 0.000 1.320 170 I CB -0.476 37.535 38.000 0.017 0.000 1.047 170 I HN 0.175 nan 8.210 nan 0.000 0.397 171 A N 0.361 123.181 122.820 -0.001 0.000 2.131 171 A HA -0.133 4.182 4.320 -0.008 0.000 0.220 171 A C 2.296 179.860 177.584 -0.033 0.000 1.158 171 A CA 1.917 53.945 52.037 -0.016 0.000 0.665 171 A CB -0.645 18.342 19.000 -0.022 0.000 0.795 171 A HN 0.545 nan 8.150 nan 0.000 0.460 172 A N -0.111 122.687 122.820 -0.037 0.000 1.862 172 A HA 0.055 4.370 4.320 -0.008 0.000 0.211 172 A C 1.626 179.192 177.584 -0.030 0.000 1.220 172 A CA 0.910 52.924 52.037 -0.040 0.000 0.616 172 A CB -0.271 18.698 19.000 -0.052 0.000 0.878 172 A HN 0.516 nan 8.150 nan 0.000 0.453 173 E N -0.248 119.941 120.200 -0.019 0.000 2.485 173 E HA -0.028 4.318 4.350 -0.008 0.000 0.194 173 E C 1.693 178.313 176.600 0.033 0.000 1.098 173 E CA 0.133 56.535 56.400 0.004 0.000 0.878 173 E CB -0.026 29.676 29.700 0.004 0.000 0.939 173 E HN 0.598 nan 8.360 nan 0.000 0.503 174 R N 1.171 121.666 120.500 -0.008 0.000 2.064 174 R HA -0.076 4.259 4.340 -0.008 0.000 0.221 174 R C 1.457 177.659 176.300 -0.163 0.000 1.136 174 R CA 0.979 56.992 56.100 -0.145 0.000 0.980 174 R CB 0.205 30.369 30.300 -0.227 0.000 0.876 174 R HN -0.082 nan 8.270 nan 0.000 0.437 175 E N 0.605 120.739 120.200 -0.108 0.000 2.204 175 E HA -0.117 4.228 4.350 -0.008 0.000 0.194 175 E C 1.733 178.298 176.600 -0.059 0.000 0.989 175 E CA 0.819 57.167 56.400 -0.087 0.000 0.824 175 E CB -0.150 29.512 29.700 -0.064 0.000 0.756 175 E HN 0.244 nan 8.360 nan 0.000 0.477 176 R N 0.516 120.992 120.500 -0.040 0.000 2.377 176 R HA -0.114 4.221 4.340 -0.008 0.000 0.207 176 R C 0.660 176.951 176.300 -0.015 0.000 1.075 176 R CA 1.082 57.169 56.100 -0.021 0.000 1.035 176 R CB 0.133 30.428 30.300 -0.009 0.000 0.857 176 R HN 0.191 nan 8.270 nan 0.000 0.475 177 E N -1.419 118.767 120.200 -0.024 0.000 2.568 177 E HA -0.010 4.336 4.350 -0.008 0.000 0.220 177 E C 0.899 177.476 176.600 -0.039 0.000 0.869 177 E CA -0.349 56.045 56.400 -0.011 0.000 1.268 177 E CB 0.220 29.943 29.700 0.038 0.000 1.252 177 E HN 0.075 nan 8.360 nan 0.000 0.606 178 L N 1.710 122.889 121.223 -0.072 0.000 1.972 178 L HA -0.001 4.334 4.340 -0.008 0.000 0.209 178 L C 1.334 178.164 176.870 -0.066 0.000 1.125 178 L CA 2.024 56.814 54.840 -0.084 0.000 0.784 178 L CB -0.569 41.422 42.059 -0.113 0.000 0.902 178 L HN -0.031 nan 8.230 nan 0.000 0.444 179 E N 0.178 120.341 120.200 -0.062 0.000 2.501 179 E HA -0.208 4.138 4.350 -0.008 0.000 0.203 179 E C 1.400 177.968 176.600 -0.054 0.000 1.072 179 E CA 0.554 56.922 56.400 -0.053 0.000 0.885 179 E CB -0.031 29.642 29.700 -0.044 0.000 0.813 179 E HN 0.449 nan 8.360 nan 0.000 0.556 180 E N -0.055 120.113 120.200 -0.054 0.000 1.999 180 E HA -0.116 4.229 4.350 -0.008 0.000 0.198 180 E C 1.651 178.199 176.600 -0.086 0.000 0.960 180 E CA 1.620 57.988 56.400 -0.053 0.000 0.870 180 E CB -0.760 28.918 29.700 -0.036 0.000 0.827 180 E HN 0.256 nan 8.360 nan 0.000 0.511 181 C N 1.873 121.122 119.300 -0.086 0.000 2.411 181 C HA -0.101 4.354 4.460 -0.008 0.000 0.279 181 C C 2.625 177.506 174.990 -0.181 0.000 1.288 181 C CA 0.885 59.819 59.018 -0.140 0.000 1.764 181 C CB -1.187 26.512 27.740 -0.068 0.000 1.974 181 C HN 0.571 nan 8.230 nan 0.000 0.498 182 Q N 1.704 121.440 119.800 -0.106 0.000 1.806 182 Q HA -0.246 4.089 4.340 -0.008 0.000 0.277 182 Q C 2.369 178.315 176.000 -0.091 0.000 0.993 182 Q CA 1.521 57.275 55.803 -0.083 0.000 0.888 182 Q CB -0.543 28.158 28.738 -0.061 0.000 0.941 182 Q HN 0.601 nan 8.270 nan 0.000 0.420 183 R N 0.460 120.918 120.500 -0.070 0.000 2.417 183 R HA -0.134 4.202 4.340 -0.008 0.000 0.220 183 R C 1.709 177.967 176.300 -0.070 0.000 1.128 183 R CA 0.668 56.737 56.100 -0.052 0.000 1.048 183 R CB -0.065 30.212 30.300 -0.038 0.000 0.835 183 R HN 0.378 nan 8.270 nan 0.000 0.483 184 N N 0.283 118.888 118.700 -0.158 0.000 2.022 184 N HA -0.119 4.616 4.740 -0.008 0.000 0.194 184 N C -0.122 175.324 175.510 -0.108 0.000 1.057 184 N CA 1.192 54.102 53.050 -0.232 0.000 0.849 184 N CB -0.199 37.955 38.487 -0.555 0.000 1.044 184 N HN 0.300 nan 8.380 nan 0.000 0.424 185 H N 1.162 120.274 119.070 0.070 0.000 2.787 185 H HA 0.263 4.814 4.556 -0.008 0.000 0.275 185 H C 0.342 175.727 175.328 0.096 0.000 1.183 185 H CA -0.085 56.029 56.048 0.110 0.000 1.290 185 H CB 0.486 30.367 29.762 0.199 0.000 1.438 185 H HN 0.360 nan 8.280 nan 0.000 0.487 186 E N 1.831 122.117 120.200 0.142 0.000 2.340 186 E HA 0.029 4.375 4.350 -0.008 0.000 0.194 186 E C 2.106 178.746 176.600 0.066 0.000 0.996 186 E CA 0.398 56.848 56.400 0.085 0.000 0.869 186 E CB 0.448 30.175 29.700 0.045 0.000 0.835 186 E HN 0.712 nan 8.360 nan 0.000 0.493 187 G N 0.941 109.762 108.800 0.034 0.000 2.403 187 G HA2 -0.213 3.743 3.960 -0.008 0.000 0.216 187 G HA3 -0.213 3.743 3.960 -0.008 0.000 0.216 187 G C 1.283 176.144 174.900 -0.065 0.000 1.154 187 G CA 0.498 45.567 45.100 -0.051 0.000 0.784 187 G HN 0.200 nan 8.290 nan 0.000 0.538 188 H N 1.030 120.130 119.070 0.049 0.000 2.261 188 H HA 0.060 4.611 4.556 -0.008 0.000 0.301 188 H C 1.090 176.437 175.328 0.032 0.000 1.067 188 H CA 1.016 57.083 56.048 0.032 0.000 1.297 188 H CB -0.202 29.586 29.762 0.043 0.000 1.377 188 H HN 0.413 nan 8.280 nan 0.000 0.492 189 E N 1.078 121.403 120.200 0.208 0.000 2.410 189 E HA -0.008 4.337 4.350 -0.008 0.000 0.255 189 E C 0.235 176.898 176.600 0.105 0.000 1.194 189 E CA 0.293 56.789 56.400 0.159 0.000 0.955 189 E CB 0.414 30.237 29.700 0.206 0.000 0.988 189 E HN 0.463 nan 8.360 nan 0.000 0.461 190 D N 1.139 121.600 120.400 0.102 0.000 2.992 190 D HA 0.055 4.691 4.640 -0.008 0.000 0.372 190 D C 0.088 176.428 176.300 0.067 0.000 1.374 190 D CA -0.120 53.920 54.000 0.067 0.000 0.769 190 D CB 0.048 40.877 40.800 0.048 0.000 1.215 190 D HN 0.586 nan 8.370 nan 0.000 0.473 191 D N 1.150 121.591 120.400 0.069 0.000 4.356 191 D HA -0.306 4.329 4.640 -0.008 0.000 0.223 191 D C 1.687 178.018 176.300 0.052 0.000 1.133 191 D CA 2.963 56.992 54.000 0.047 0.000 2.270 191 D CB -1.414 39.404 40.800 0.029 0.000 1.185 191 D HN 0.400 nan 8.370 nan 0.000 0.408 192 G N -0.043 108.790 108.800 0.056 0.000 2.545 192 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.222 192 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.222 192 G C 1.350 176.298 174.900 0.080 0.000 1.126 192 G CA 2.323 47.457 45.100 0.056 0.000 0.754 192 G HN 0.735 nan 8.290 nan 0.000 0.583 193 H N 1.238 120.315 119.070 0.012 0.000 2.284 193 H HA 0.021 4.572 4.556 -0.008 0.000 0.304 193 H C 2.520 177.854 175.328 0.010 0.000 1.069 193 H CA 1.453 57.509 56.048 0.013 0.000 1.327 193 H CB -0.415 29.360 29.762 0.021 0.000 1.387 193 H HN 0.388 nan 8.280 nan 0.000 0.498 194 I N -1.119 119.390 120.570 -0.101 0.000 3.010 194 I HA -0.123 4.042 4.170 -0.008 0.000 0.271 194 I C 2.376 178.418 176.117 -0.125 0.000 1.293 194 I CA 0.959 62.162 61.300 -0.160 0.000 1.452 194 I CB -0.267 37.711 38.000 -0.036 0.000 1.082 194 I HN 0.125 nan 8.210 nan 0.000 0.484 195 R N 2.512 122.960 120.500 -0.086 0.000 2.061 195 R HA -0.057 4.278 4.340 -0.008 0.000 0.230 195 R C 2.240 178.492 176.300 -0.080 0.000 1.140 195 R CA 2.054 58.117 56.100 -0.061 0.000 0.940 195 R CB -0.718 29.564 30.300 -0.031 0.000 0.839 195 R HN 0.477 nan 8.270 nan 0.000 0.429 196 A N 1.018 123.782 122.820 -0.092 0.000 2.067 196 A HA -0.108 4.207 4.320 -0.008 0.000 0.219 196 A C 2.031 179.541 177.584 -0.123 0.000 1.158 196 A CA 1.012 52.997 52.037 -0.086 0.000 0.661 196 A CB -0.351 18.612 19.000 -0.061 0.000 0.801 196 A HN 0.468 nan 8.150 nan 0.000 0.452 197 Q N -1.138 118.538 119.800 -0.207 0.000 2.398 197 Q HA -0.069 4.266 4.340 -0.008 0.000 0.204 197 Q C 1.801 177.725 176.000 -0.126 0.000 0.932 197 Q CA 1.049 56.720 55.803 -0.221 0.000 0.916 197 Q CB 0.150 28.630 28.738 -0.430 0.000 1.024 197 Q HN 0.705 nan 8.270 nan 0.000 0.504 198 Q N -0.027 119.710 119.800 -0.106 0.000 2.042 198 Q HA 0.164 4.499 4.340 -0.008 0.000 0.194 198 Q C 1.908 177.873 176.000 -0.059 0.000 0.978 198 Q CA 1.696 57.455 55.803 -0.074 0.000 0.828 198 Q CB -0.480 28.219 28.738 -0.065 0.000 0.901 198 Q HN 0.342 nan 8.270 nan 0.000 0.461 199 A N -0.080 122.707 122.820 -0.054 0.000 2.009 199 A HA -0.300 4.016 4.320 -0.008 0.000 0.222 199 A C 2.405 179.967 177.584 -0.037 0.000 1.175 199 A CA 1.868 53.879 52.037 -0.042 0.000 0.651 199 A CB -1.431 17.546 19.000 -0.039 0.000 0.815 199 A HN 0.611 nan 8.150 nan 0.000 0.459 200 C N -1.436 117.839 119.300 -0.042 0.000 2.489 200 C HA 0.035 4.490 4.460 -0.008 0.000 0.279 200 C C 2.190 177.175 174.990 -0.009 0.000 1.266 200 C CA 1.071 60.070 59.018 -0.032 0.000 1.707 200 C CB -1.082 26.634 27.740 -0.040 0.000 2.059 200 C HN 0.588 nan 8.230 nan 0.000 0.481 201 I N 1.016 121.582 120.570 -0.007 0.000 3.528 201 I HA -0.006 4.160 4.170 -0.008 0.000 0.298 201 I C 1.793 177.927 176.117 0.029 0.000 1.281 201 I CA 1.241 62.562 61.300 0.036 0.000 1.269 201 I CB -0.717 37.288 38.000 0.008 0.000 1.013 201 I HN 0.484 nan 8.210 nan 0.000 0.512 202 E N -0.544 119.661 120.200 0.008 0.000 2.357 202 E HA 0.222 4.567 4.350 -0.008 0.000 0.202 202 E C 2.015 178.639 176.600 0.041 0.000 0.855 202 E CA 0.643 57.030 56.400 -0.022 0.000 1.048 202 E CB -0.183 29.483 29.700 -0.056 0.000 1.037 202 E HN 0.355 nan 8.360 nan 0.000 0.499 203 A N 1.997 124.822 122.820 0.008 0.000 2.216 203 A HA -0.166 4.149 4.320 -0.008 0.000 0.214 203 A C 1.955 179.512 177.584 -0.045 0.000 1.160 203 A CA 1.210 53.237 52.037 -0.016 0.000 0.725 203 A CB -0.400 18.579 19.000 -0.034 0.000 0.784 203 A HN 0.049 nan 8.150 nan 0.000 0.472 204 K N -0.748 119.650 120.400 -0.002 0.000 2.001 204 K HA -0.194 4.121 4.320 -0.008 0.000 0.208 204 K C 1.796 178.218 176.600 -0.296 0.000 1.048 204 K CA 1.797 57.987 56.287 -0.163 0.000 0.932 204 K CB -0.276 32.187 32.500 -0.063 0.000 0.715 204 K HN 0.567 nan 8.250 nan 0.000 0.437 205 H N 0.908 119.913 119.070 -0.108 0.000 2.395 205 H HA -0.033 4.519 4.556 -0.008 0.000 0.299 205 H C 1.585 176.907 175.328 -0.010 0.000 1.070 205 H CA 1.426 57.487 56.048 0.021 0.000 1.356 205 H CB -0.272 29.522 29.762 0.054 0.000 1.401 205 H HN 0.359 nan 8.280 nan 0.000 0.524 206 D N 0.640 121.093 120.400 0.088 0.000 2.182 206 D HA -0.158 4.478 4.640 -0.008 0.000 0.201 206 D C 1.992 178.290 176.300 -0.003 0.000 0.986 206 D CA 1.078 55.097 54.000 0.033 0.000 0.847 206 D CB 0.074 40.877 40.800 0.006 0.000 0.942 206 D HN 0.412 nan 8.370 nan 0.000 0.467 207 K N 0.004 120.355 120.400 -0.082 0.000 2.005 207 K HA -0.099 4.217 4.320 -0.008 0.000 0.206 207 K C 2.208 178.797 176.600 -0.019 0.000 1.044 207 K CA 0.574 56.799 56.287 -0.103 0.000 0.942 207 K CB -0.279 32.088 32.500 -0.221 0.000 0.727 207 K HN 0.132 nan 8.250 nan 0.000 0.439 208 Y N 0.177 120.460 120.300 -0.029 0.000 2.283 208 Y HA -0.319 4.226 4.550 -0.008 0.000 0.285 208 Y C 2.420 178.308 175.900 -0.021 0.000 1.176 208 Y CA 0.715 58.790 58.100 -0.042 0.000 1.229 208 Y CB -0.097 38.309 38.460 -0.090 0.000 0.975 208 Y HN 0.258 nan 8.280 nan 0.000 0.537 209 M N -0.044 119.642 119.600 0.143 0.000 2.073 209 M HA -0.063 4.413 4.480 -0.008 0.000 0.259 209 M C 2.401 178.740 176.300 0.064 0.000 1.079 209 M CA 1.928 57.275 55.300 0.079 0.000 1.131 209 M CB -0.792 31.844 32.600 0.060 0.000 1.316 209 M HN 0.091 nan 8.290 nan 0.000 0.415 210 A N -0.680 122.172 122.820 0.053 0.000 2.076 210 A HA -0.173 4.142 4.320 -0.008 0.000 0.220 210 A C 1.718 179.339 177.584 0.062 0.000 1.160 210 A CA 2.194 54.260 52.037 0.048 0.000 0.653 210 A CB -1.019 17.998 19.000 0.028 0.000 0.801 210 A HN 0.587 nan 8.150 nan 0.000 0.455 211 D N -1.393 119.053 120.400 0.076 0.000 2.162 211 D HA -0.044 4.591 4.640 -0.008 0.000 0.205 211 D C 1.921 178.277 176.300 0.095 0.000 0.964 211 D CA 0.990 55.041 54.000 0.084 0.000 0.847 211 D CB -0.234 40.634 40.800 0.114 0.000 0.988 211 D HN 0.411 nan 8.370 nan 0.000 0.480 212 M N 0.376 120.039 119.600 0.105 0.000 2.123 212 M HA -0.150 4.325 4.480 -0.008 0.000 0.263 212 M C 0.742 177.174 176.300 0.219 0.000 1.069 212 M CA 1.612 56.991 55.300 0.132 0.000 1.133 212 M CB -0.041 32.609 32.600 0.082 0.000 1.356 212 M HN -0.194 nan 8.290 nan 0.000 0.415 213 D N 0.466 120.953 120.400 0.146 0.000 2.263 213 D HA -0.197 4.438 4.640 -0.008 0.000 0.208 213 D C 1.744 178.163 176.300 0.199 0.000 0.971 213 D CA 1.187 55.302 54.000 0.191 0.000 0.867 213 D CB -0.044 40.832 40.800 0.125 0.000 0.929 213 D HN 0.502 nan 8.370 nan 0.000 0.492 214 E N 0.228 120.512 120.200 0.140 0.000 2.158 214 E HA -0.065 4.280 4.350 -0.008 0.000 0.191 214 E C 1.850 178.506 176.600 0.094 0.000 0.982 214 E CA 0.508 56.968 56.400 0.098 0.000 0.823 214 E CB -0.317 29.422 29.700 0.065 0.000 0.766 214 E HN 0.318 nan 8.360 nan 0.000 0.468 215 L N -0.573 120.712 121.223 0.103 0.000 2.005 215 L HA -0.098 4.238 4.340 -0.008 0.000 0.207 215 L C 1.997 178.848 176.870 -0.031 0.000 1.072 215 L CA 1.342 56.184 54.840 0.003 0.000 0.744 215 L CB -0.288 41.733 42.059 -0.064 0.000 0.895 215 L HN 0.170 nan 8.230 nan 0.000 0.433 216 F N -0.599 119.378 119.950 0.045 0.000 2.161 216 F HA -0.255 4.267 4.527 -0.008 0.000 0.300 216 F C 3.024 178.851 175.800 0.045 0.000 1.089 216 F CA 1.631 59.672 58.000 0.069 0.000 1.282 216 F CB -0.906 38.192 39.000 0.165 0.000 1.010 216 F HN 0.119 nan 8.300 nan 0.000 0.485 217 S N -0.539 115.290 115.700 0.215 0.000 2.419 217 S HA -0.231 4.234 4.470 -0.008 0.000 0.235 217 S C 1.965 176.600 174.600 0.058 0.000 1.019 217 S CA 1.465 59.735 58.200 0.117 0.000 0.982 217 S CB -0.229 63.027 63.200 0.093 0.000 0.789 217 S HN 0.503 nan 8.310 nan 0.000 0.490 218 Q N -0.148 119.672 119.800 0.035 0.000 2.049 218 Q HA -0.018 4.317 4.340 -0.008 0.000 0.198 218 Q C 2.310 178.299 176.000 -0.018 0.000 0.971 218 Q CA 1.569 57.371 55.803 -0.001 0.000 0.833 218 Q CB -0.216 28.511 28.738 -0.018 0.000 0.896 218 Q HN 0.442 nan 8.270 nan 0.000 0.434 219 V N 1.301 121.193 119.914 -0.036 0.000 2.295 219 V HA -0.279 3.836 4.120 -0.008 0.000 0.246 219 V C 1.715 177.799 176.094 -0.016 0.000 1.049 219 V CA 2.197 64.469 62.300 -0.047 0.000 1.024 219 V CB -0.536 31.233 31.823 -0.090 0.000 0.648 219 V HN 0.384 nan 8.190 nan 0.000 0.447 220 D N -0.380 120.030 120.400 0.017 0.000 2.182 220 D HA -0.225 4.411 4.640 -0.008 0.000 0.201 220 D C 2.239 178.533 176.300 -0.010 0.000 0.986 220 D CA 1.389 55.400 54.000 0.018 0.000 0.847 220 D CB -0.042 40.786 40.800 0.047 0.000 0.942 220 D HN 0.545 nan 8.370 nan 0.000 0.467 221 E N -0.222 119.971 120.200 -0.012 0.000 2.371 221 E HA -0.086 4.259 4.350 -0.008 0.000 0.194 221 E C 1.584 178.155 176.600 -0.049 0.000 1.012 221 E CA 0.245 56.629 56.400 -0.027 0.000 0.860 221 E CB 0.119 29.810 29.700 -0.016 0.000 0.811 221 E HN 0.112 nan 8.360 nan 0.000 0.502 222 K N 0.184 120.555 120.400 -0.049 0.000 2.504 222 K HA -0.070 4.245 4.320 -0.008 0.000 0.195 222 K C 1.666 178.200 176.600 -0.110 0.000 1.036 222 K CA 0.286 56.533 56.287 -0.066 0.000 0.984 222 K CB 0.260 32.732 32.500 -0.047 0.000 0.788 222 K HN -0.090 nan 8.250 nan 0.000 0.488 223 R N 0.427 120.866 120.500 -0.102 0.000 2.074 223 R HA 0.096 4.431 4.340 -0.008 0.000 0.218 223 R C 1.647 177.843 176.300 -0.173 0.000 1.137 223 R CA 1.153 57.172 56.100 -0.136 0.000 0.998 223 R CB 0.039 30.296 30.300 -0.073 0.000 0.895 223 R HN 0.008 nan 8.270 nan 0.000 0.442 224 K N 0.404 120.736 120.400 -0.114 0.000 2.286 224 K HA -0.132 4.183 4.320 -0.008 0.000 0.203 224 K C 0.501 177.019 176.600 -0.137 0.000 1.045 224 K CA 0.988 57.212 56.287 -0.104 0.000 0.935 224 K CB -0.028 32.435 32.500 -0.063 0.000 0.737 224 K HN -0.045 nan 8.250 nan 0.000 0.460 225 K N 0.503 120.805 120.400 -0.163 0.000 2.110 225 K HA 0.246 4.561 4.320 -0.008 0.000 0.263 225 K C 0.192 176.605 176.600 -0.312 0.000 0.975 225 K CA -0.366 55.819 56.287 -0.170 0.000 0.895 225 K CB 1.059 33.494 32.500 -0.109 0.000 1.060 225 K HN -0.064 nan 8.250 nan 0.000 0.448 226 R N 0.814 121.149 120.500 -0.275 0.000 3.040 226 R HA 0.140 4.475 4.340 -0.008 0.000 0.097 226 R C -1.153 175.135 176.300 -0.020 0.000 0.899 226 R CA -0.592 55.255 56.100 -0.422 0.000 0.710 226 R CB -0.021 29.881 30.300 -0.664 0.000 0.643 226 R HN 0.815 nan 8.270 nan 0.000 0.353 227 D N 0.297 120.761 120.400 0.106 0.000 10.741 227 D HA -0.136 4.499 4.640 -0.008 0.000 0.335 227 D C -1.299 175.164 176.300 0.273 0.000 3.086 227 D CA 0.641 54.740 54.000 0.165 0.000 2.694 227 D CB 0.258 41.100 40.800 0.070 0.000 1.174 227 D HN 0.157 nan 8.370 nan 0.000 0.923 228 I N 3.872 124.546 120.570 0.173 0.000 2.359 228 I HA 0.323 4.488 4.170 -0.008 0.000 0.294 228 I C -1.628 174.389 176.117 -0.166 0.000 0.987 228 I CA -1.824 59.507 61.300 0.053 0.000 1.225 228 I CB 0.785 38.788 38.000 0.006 0.000 1.366 228 I HN 0.237 nan 8.210 nan 0.000 0.466 229 P HA -0.005 nan 4.420 nan 0.000 0.263 229 P C 0.323 177.254 177.300 -0.615 0.000 1.175 229 P CA 0.201 62.934 63.100 -0.611 0.000 0.761 229 P CB 0.753 31.792 31.700 -1.102 0.000 0.794 230 D N 1.714 121.868 120.400 -0.409 0.000 2.123 230 D HA -0.196 4.439 4.640 -0.008 0.000 0.196 230 D C 1.400 177.552 176.300 -0.247 0.000 0.992 230 D CA 1.713 55.578 54.000 -0.225 0.000 0.833 230 D CB -0.782 39.979 40.800 -0.065 0.000 0.954 230 D HN 0.616 nan 8.370 nan 0.000 0.455 231 Y N -0.799 119.435 120.300 -0.110 0.000 2.584 231 Y HA 0.274 4.819 4.550 -0.008 0.000 0.317 231 Y C 1.209 177.011 175.900 -0.163 0.000 1.208 231 Y CA 0.035 58.058 58.100 -0.129 0.000 1.299 231 Y CB -0.447 37.948 38.460 -0.108 0.000 1.047 231 Y HN -0.143 nan 8.280 nan 0.000 0.506 232 L N -0.489 120.504 121.223 -0.385 0.000 3.016 232 L HA 0.342 4.678 4.340 -0.008 0.000 0.267 232 L C -0.311 176.405 176.870 -0.256 0.000 1.182 232 L CA -0.184 54.448 54.840 -0.345 0.000 0.997 232 L CB 0.416 42.106 42.059 -0.616 0.000 1.354 232 L HN 0.341 nan 8.230 nan 0.000 0.569 233 C N -1.073 118.098 119.300 -0.215 0.000 2.667 233 C HA 0.826 5.281 4.460 -0.008 0.000 0.323 233 C C 0.906 175.780 174.990 -0.194 0.000 1.214 233 C CA -1.378 57.539 59.018 -0.168 0.000 1.721 233 C CB 1.047 28.712 27.740 -0.126 0.000 2.275 233 C HN 0.430 nan 8.230 nan 0.000 0.491 234 G N 1.374 110.060 108.800 -0.190 0.000 2.432 234 G HA2 0.327 4.282 3.960 -0.008 0.000 0.257 234 G HA3 0.327 4.282 3.960 -0.008 0.000 0.257 234 G C 0.621 175.271 174.900 -0.417 0.000 1.238 234 G CA -0.223 44.735 45.100 -0.237 0.000 0.838 234 G HN 0.772 nan 8.290 nan 0.000 0.547 235 K N 1.749 121.900 120.400 -0.414 0.000 2.442 235 K HA 0.011 4.326 4.320 -0.008 0.000 0.198 235 K C 1.651 177.925 176.600 -0.543 0.000 1.044 235 K CA 0.741 56.747 56.287 -0.468 0.000 0.948 235 K CB 0.016 32.321 32.500 -0.325 0.000 0.762 235 K HN 0.639 nan 8.250 nan 0.000 0.472 236 I N -0.498 119.857 120.570 -0.358 0.000 3.673 236 I HA -0.112 4.053 4.170 -0.008 0.000 0.281 236 I C 2.175 178.193 176.117 -0.165 0.000 1.182 236 I CA 0.503 61.669 61.300 -0.223 0.000 1.391 236 I CB -0.139 37.830 38.000 -0.052 0.000 1.383 236 I HN 0.010 nan 8.210 nan 0.000 0.456 237 S N 1.134 116.761 115.700 -0.121 0.000 2.383 237 S HA -0.137 4.328 4.470 -0.008 0.000 0.227 237 S C 1.226 175.900 174.600 0.124 0.000 1.026 237 S CA 0.723 58.932 58.200 0.015 0.000 0.981 237 S CB -0.466 62.735 63.200 0.003 0.000 0.818 237 S HN 0.385 nan 8.310 nan 0.000 0.472 238 F N 1.138 121.086 119.950 -0.003 0.000 2.953 238 F HA -0.134 4.388 4.527 -0.008 0.000 0.292 238 F C 0.314 176.104 175.800 -0.016 0.000 0.747 238 F CA 1.021 59.014 58.000 -0.012 0.000 1.222 238 F CB -1.940 37.060 39.000 -0.001 0.000 1.457 238 F HN 0.372 nan 8.300 nan 0.000 0.383 239 E N -0.490 119.756 120.200 0.076 0.000 2.369 239 E HA 0.549 4.895 4.350 -0.008 0.000 0.270 239 E C -0.672 175.918 176.600 -0.017 0.000 0.909 239 E CA -1.624 54.803 56.400 0.045 0.000 0.775 239 E CB 2.019 31.752 29.700 0.055 0.000 1.270 239 E HN -0.012 nan 8.360 nan 0.000 0.445 240 L N 2.136 123.342 121.223 -0.028 0.000 2.640 240 L HA -0.105 4.230 4.340 -0.008 0.000 0.300 240 L C -0.393 176.441 176.870 -0.060 0.000 1.259 240 L CA 1.326 56.128 54.840 -0.063 0.000 0.879 240 L CB 0.120 42.155 42.059 -0.040 0.000 1.125 240 L HN 0.521 nan 8.230 nan 0.000 0.507 241 M N 5.909 125.461 119.600 -0.079 0.000 2.162 241 M HA 0.208 4.683 4.480 -0.008 0.000 0.356 241 M C 0.736 177.011 176.300 -0.043 0.000 1.303 241 M CA -0.341 54.923 55.300 -0.059 0.000 1.116 241 M CB 0.975 33.534 32.600 -0.069 0.000 1.632 241 M HN 0.546 nan 8.290 nan 0.000 0.469 242 R N 1.432 121.914 120.500 -0.031 0.000 2.282 242 R HA 0.211 4.546 4.340 -0.008 0.000 0.195 242 R C -0.129 176.159 176.300 -0.021 0.000 0.909 242 R CA 0.545 56.627 56.100 -0.030 0.000 1.039 242 R CB 0.527 30.808 30.300 -0.032 0.000 1.015 242 R HN 0.696 nan 8.270 nan 0.000 0.513 243 E N 1.293 121.486 120.200 -0.012 0.000 3.074 243 E HA 0.193 4.539 4.350 -0.008 0.000 0.287 243 E C -2.619 173.982 176.600 0.003 0.000 1.194 243 E CA -1.560 54.839 56.400 -0.002 0.000 0.836 243 E CB 2.206 31.910 29.700 0.007 0.000 1.468 243 E HN -0.007 nan 8.360 nan 0.000 0.383 244 P HA 0.003 nan 4.420 nan 0.000 0.271 244 P C -0.118 177.189 177.300 0.011 0.000 1.226 244 P CA -0.192 62.906 63.100 -0.003 0.000 0.765 244 P CB 0.325 32.013 31.700 -0.020 0.000 0.835 245 C N 3.832 123.153 119.300 0.034 0.000 2.571 245 C HA 0.569 5.025 4.460 -0.008 0.000 0.343 245 C C 0.136 175.171 174.990 0.074 0.000 1.082 245 C CA -1.343 57.700 59.018 0.042 0.000 1.339 245 C CB -0.960 26.802 27.740 0.036 0.000 1.893 245 C HN 0.587 nan 8.230 nan 0.000 0.445 246 I N 3.888 124.485 120.570 0.044 0.000 2.779 246 I HA 0.454 4.620 4.170 -0.008 0.000 0.285 246 I C 1.097 177.257 176.117 0.072 0.000 1.134 246 I CA 1.093 62.423 61.300 0.050 0.000 1.398 246 I CB 1.608 39.616 38.000 0.013 0.000 1.404 246 I HN 0.996 nan 8.210 nan 0.000 0.587 247 T N 2.496 117.109 114.554 0.099 0.000 2.919 247 T HA 0.502 4.848 4.350 -0.008 0.000 0.282 247 T C -1.945 172.788 174.700 0.055 0.000 1.020 247 T CA -1.519 60.630 62.100 0.082 0.000 0.994 247 T CB 1.457 70.400 68.868 0.124 0.000 1.180 247 T HN 0.348 nan 8.240 nan 0.000 0.566 248 P HA -0.173 nan 4.420 nan 0.000 0.215 248 P C 1.962 179.283 177.300 0.034 0.000 1.163 248 P CA 2.070 65.190 63.100 0.034 0.000 0.894 248 P CB -0.225 31.495 31.700 0.033 0.000 0.791 249 S N -1.994 113.734 115.700 0.047 0.000 2.383 249 S HA -0.039 4.426 4.470 -0.008 0.000 0.229 249 S C 1.789 176.404 174.600 0.025 0.000 1.030 249 S CA 1.410 59.634 58.200 0.041 0.000 1.002 249 S CB -1.346 61.888 63.200 0.058 0.000 0.829 249 S HN 0.369 nan 8.310 nan 0.000 0.467 250 G N -0.023 108.792 108.800 0.025 0.000 2.198 250 G HA2 -0.077 3.878 3.960 -0.008 0.000 0.156 250 G HA3 -0.077 3.878 3.960 -0.008 0.000 0.156 250 G C -0.261 174.622 174.900 -0.028 0.000 1.012 250 G CA -0.286 44.814 45.100 -0.001 0.000 0.692 250 G HN 0.414 nan 8.290 nan 0.000 0.492 251 I N 2.016 122.574 120.570 -0.020 0.000 2.440 251 I HA 0.538 4.703 4.170 -0.008 0.000 0.294 251 I C 0.602 176.591 176.117 -0.213 0.000 0.995 251 I CA -0.196 61.011 61.300 -0.156 0.000 1.306 251 I CB 1.736 39.605 38.000 -0.218 0.000 1.407 251 I HN -0.027 nan 8.210 nan 0.000 0.501 252 T N 5.515 119.858 114.554 -0.352 0.000 2.794 252 T HA 0.605 4.950 4.350 -0.008 0.000 0.280 252 T C -0.829 173.610 174.700 -0.435 0.000 0.987 252 T CA -0.198 61.755 62.100 -0.245 0.000 0.993 252 T CB 0.421 69.206 68.868 -0.137 0.000 0.939 252 T HN 0.223 nan 8.240 nan 0.000 0.449 253 Y N 0.061 120.313 120.300 -0.080 0.000 2.698 253 Y HA 0.465 5.011 4.550 -0.007 0.000 0.332 253 Y C 0.299 176.153 175.900 -0.078 0.000 1.119 253 Y CA -1.481 56.560 58.100 -0.098 0.000 1.109 253 Y CB 0.951 39.344 38.460 -0.111 0.000 1.308 253 Y HN 0.412 nan 8.280 nan 0.000 0.499 254 D N 0.402 120.871 120.400 0.114 0.000 2.264 254 D HA 0.134 4.769 4.640 -0.008 0.000 0.250 254 D C 0.826 177.147 176.300 0.035 0.000 1.113 254 D CA -0.237 53.788 54.000 0.042 0.000 0.871 254 D CB 1.370 42.179 40.800 0.016 0.000 1.167 254 D HN 0.471 nan 8.370 nan 0.000 0.447 255 R N 2.552 123.065 120.500 0.021 0.000 2.417 255 R HA -0.154 4.181 4.340 -0.008 0.000 0.220 255 R C 1.053 177.353 176.300 0.000 0.000 1.128 255 R CA 1.538 57.644 56.100 0.010 0.000 1.048 255 R CB 0.081 30.389 30.300 0.013 0.000 0.835 255 R HN 0.383 nan 8.270 nan 0.000 0.483 256 K N -1.532 118.870 120.400 0.004 0.000 2.214 256 K HA 0.122 4.438 4.320 -0.008 0.000 0.210 256 K C 1.432 178.027 176.600 -0.008 0.000 1.036 256 K CA 0.831 57.120 56.287 0.002 0.000 0.958 256 K CB -0.047 32.461 32.500 0.013 0.000 0.973 256 K HN -0.014 nan 8.250 nan 0.000 0.466 257 D N 1.538 121.936 120.400 -0.003 0.000 2.116 257 D HA -0.188 4.448 4.640 -0.008 0.000 0.193 257 D C 1.762 178.033 176.300 -0.049 0.000 0.998 257 D CA 1.621 55.615 54.000 -0.010 0.000 0.836 257 D CB -0.290 40.510 40.800 -0.002 0.000 0.951 257 D HN 0.232 nan 8.370 nan 0.000 0.449 258 I N -0.324 120.178 120.570 -0.113 0.000 2.439 258 I HA -0.024 4.141 4.170 -0.008 0.000 0.251 258 I C 2.014 178.053 176.117 -0.130 0.000 1.139 258 I CA 0.855 62.024 61.300 -0.218 0.000 1.438 258 I CB -0.842 36.916 38.000 -0.403 0.000 1.085 258 I HN -0.192 nan 8.210 nan 0.000 0.427 259 E N 1.425 121.571 120.200 -0.091 0.000 2.118 259 E HA -0.219 4.126 4.350 -0.008 0.000 0.195 259 E C 2.057 178.611 176.600 -0.078 0.000 0.992 259 E CA 1.739 58.092 56.400 -0.079 0.000 0.804 259 E CB -0.079 29.594 29.700 -0.044 0.000 0.741 259 E HN 0.665 nan 8.360 nan 0.000 0.458 260 E N -1.371 118.799 120.200 -0.050 0.000 2.030 260 E HA -0.157 4.188 4.350 -0.008 0.000 0.189 260 E C 2.047 178.608 176.600 -0.066 0.000 0.974 260 E CA 0.884 57.259 56.400 -0.042 0.000 0.807 260 E CB -0.401 29.294 29.700 -0.009 0.000 0.771 260 E HN 0.399 nan 8.360 nan 0.000 0.451 261 H N 1.766 120.752 119.070 -0.139 0.000 2.297 261 H HA -0.212 4.339 4.556 -0.007 0.000 0.289 261 H C 2.076 177.266 175.328 -0.230 0.000 1.105 261 H CA 2.137 58.075 56.048 -0.182 0.000 1.219 261 H CB -0.526 29.082 29.762 -0.257 0.000 1.351 261 H HN 0.046 nan 8.280 nan 0.000 0.481 262 L N -1.014 119.987 121.223 -0.370 0.000 2.021 262 L HA -0.210 4.125 4.340 -0.008 0.000 0.215 262 L C 1.178 177.822 176.870 -0.377 0.000 1.074 262 L CA 1.801 56.358 54.840 -0.472 0.000 0.760 262 L CB -0.219 41.608 42.059 -0.386 0.000 0.889 262 L HN 0.390 nan 8.230 nan 0.000 0.433 263 Q N -0.435 119.229 119.800 -0.226 0.000 2.706 263 Q HA 0.203 4.538 4.340 -0.008 0.000 0.250 263 Q C 0.128 176.089 176.000 -0.065 0.000 1.120 263 Q CA -0.002 55.750 55.803 -0.085 0.000 0.972 263 Q CB 0.409 29.119 28.738 -0.046 0.000 1.173 263 Q HN 0.058 nan 8.270 nan 0.000 0.522 264 R N 1.490 121.944 120.500 -0.077 0.000 1.653 264 R HA 0.040 4.375 4.340 -0.008 0.000 0.040 264 R C -0.500 175.769 176.300 -0.052 0.000 0.794 264 R CA 1.233 57.304 56.100 -0.047 0.000 3.152 264 R CB 0.033 30.308 30.300 -0.041 0.000 0.856 264 R HN 0.348 nan 8.270 nan 0.000 0.557 265 V N -0.935 118.895 119.914 -0.140 0.000 3.029 265 V HA 0.607 4.723 4.120 -0.008 0.000 0.230 265 V C 0.847 176.937 176.094 -0.008 0.000 1.254 265 V CA 0.837 63.078 62.300 -0.100 0.000 1.276 265 V CB 1.056 32.750 31.823 -0.214 0.000 1.080 265 V HN 0.375 nan 8.190 nan 0.000 0.495 266 G N -1.386 107.306 108.800 -0.180 0.000 2.338 266 G HA2 0.405 4.360 3.960 -0.008 0.000 0.295 266 G HA3 0.405 4.360 3.960 -0.008 0.000 0.295 266 G C -1.878 173.041 174.900 0.033 0.000 1.461 266 G CA -0.725 44.471 45.100 0.159 0.000 0.817 266 G HN 0.170 nan 8.290 nan 0.000 0.556 267 H N 0.241 119.349 119.070 0.065 0.000 2.588 267 H HA 0.547 5.097 4.556 -0.010 0.000 0.223 267 H C -0.298 175.124 175.328 0.157 0.000 1.804 267 H CA -0.589 55.466 56.048 0.012 0.000 1.269 267 H CB -0.699 29.084 29.762 0.035 0.000 1.670 267 H HN 0.534 nan 8.280 nan 0.000 0.539 268 F N -1.941 118.069 119.950 0.101 0.000 2.665 268 F HA 0.329 4.851 4.527 -0.008 0.000 0.308 268 F C -0.611 175.268 175.800 0.132 0.000 1.112 268 F CA -1.340 56.725 58.000 0.108 0.000 0.972 268 F CB 1.195 40.258 39.000 0.105 0.000 1.295 268 F HN -0.096 nan 8.300 nan 0.000 0.440 269 N N 4.372 123.175 118.700 0.172 0.000 2.434 269 N HA 0.122 4.858 4.740 -0.008 0.000 0.268 269 N C -1.525 174.065 175.510 0.134 0.000 1.256 269 N CA -1.274 51.813 53.050 0.062 0.000 0.914 269 N CB 1.256 39.817 38.487 0.123 0.000 1.088 269 N HN 0.506 nan 8.380 nan 0.000 0.478 270 P HA -0.131 nan 4.420 nan 0.000 0.219 270 P C 1.141 178.517 177.300 0.127 0.000 1.146 270 P CA 0.979 64.042 63.100 -0.061 0.000 0.808 270 P CB 0.558 32.005 31.700 -0.422 0.000 0.779 271 V N 0.359 120.363 119.914 0.150 0.000 2.436 271 V HA -0.073 4.042 4.120 -0.008 0.000 0.240 271 V C 2.696 178.859 176.094 0.115 0.000 1.040 271 V CA 2.381 64.755 62.300 0.123 0.000 1.052 271 V CB -1.754 30.128 31.823 0.098 0.000 0.707 271 V HN 0.220 nan 8.190 nan 0.000 0.469 272 T N -3.056 111.573 114.554 0.124 0.000 3.100 272 T HA 0.036 4.382 4.350 -0.008 0.000 0.253 272 T C 1.332 176.104 174.700 0.119 0.000 1.118 272 T CA 0.461 62.622 62.100 0.101 0.000 1.058 272 T CB 0.007 68.928 68.868 0.088 0.000 0.953 272 T HN 0.244 nan 8.240 nan 0.000 0.515 273 R N 0.406 121.020 120.500 0.189 0.000 4.010 273 R HA -0.152 4.184 4.340 -0.008 0.000 0.409 273 R C 0.419 176.833 176.300 0.190 0.000 1.120 273 R CA 0.956 57.190 56.100 0.223 0.000 1.244 273 R CB -2.652 27.698 30.300 0.082 0.000 1.799 273 R HN 0.567 nan 8.270 nan 0.000 0.559 274 S N 1.403 117.195 115.700 0.154 0.000 2.587 274 S HA 0.235 4.700 4.470 -0.008 0.000 0.260 274 S C -2.123 172.579 174.600 0.171 0.000 1.353 274 S CA -0.492 57.782 58.200 0.123 0.000 0.995 274 S CB 0.389 63.644 63.200 0.092 0.000 0.912 274 S HN 0.109 nan 8.310 nan 0.000 0.568 275 P HA 0.353 nan 4.420 nan 0.000 0.276 275 P C -1.084 176.289 177.300 0.121 0.000 1.235 275 P CA -0.309 62.884 63.100 0.154 0.000 0.772 275 P CB 0.603 32.368 31.700 0.109 0.000 0.871 276 L N 3.808 125.103 121.223 0.120 0.000 2.445 276 L HA 0.691 5.026 4.340 -0.008 0.000 0.262 276 L C -0.854 176.008 176.870 -0.013 0.000 0.974 276 L CA -0.140 54.724 54.840 0.040 0.000 0.822 276 L CB 2.429 44.486 42.059 -0.003 0.000 1.339 276 L HN 0.521 nan 8.230 nan 0.000 0.409 277 T N 0.259 114.791 114.554 -0.036 0.000 2.886 277 T HA 0.363 4.708 4.350 -0.008 0.000 0.292 277 T C 0.553 175.194 174.700 -0.098 0.000 1.012 277 T CA 0.042 62.088 62.100 -0.089 0.000 0.982 277 T CB 1.646 70.520 68.868 0.011 0.000 1.018 277 T HN 0.775 nan 8.240 nan 0.000 0.451 278 Q N 2.682 122.394 119.800 -0.146 0.000 2.182 278 Q HA -0.336 4.000 4.340 -0.008 0.000 0.213 278 Q C 1.651 177.616 176.000 -0.057 0.000 1.000 278 Q CA 2.991 58.730 55.803 -0.106 0.000 0.889 278 Q CB -0.860 27.814 28.738 -0.108 0.000 0.932 278 Q HN 0.966 nan 8.270 nan 0.000 0.415 279 E N -0.145 120.032 120.200 -0.040 0.000 2.393 279 E HA -0.257 4.089 4.350 -0.008 0.000 0.201 279 E C 1.406 177.998 176.600 -0.014 0.000 1.025 279 E CA 1.513 57.901 56.400 -0.019 0.000 0.856 279 E CB -0.260 29.436 29.700 -0.007 0.000 0.771 279 E HN 0.734 nan 8.360 nan 0.000 0.526 280 Q N 0.368 120.157 119.800 -0.018 0.000 2.319 280 Q HA 0.224 4.560 4.340 -0.008 0.000 0.202 280 Q C 0.132 176.128 176.000 -0.006 0.000 0.896 280 Q CA -0.154 55.644 55.803 -0.007 0.000 0.942 280 Q CB 0.409 29.146 28.738 -0.001 0.000 1.083 280 Q HN 0.337 nan 8.270 nan 0.000 0.510 281 L N 2.536 123.749 121.223 -0.016 0.000 2.448 281 L HA 0.180 4.515 4.340 -0.008 0.000 0.278 281 L C -0.125 176.747 176.870 0.003 0.000 1.201 281 L CA -0.150 54.686 54.840 -0.008 0.000 1.036 281 L CB -0.194 41.852 42.059 -0.022 0.000 1.325 281 L HN 0.154 nan 8.230 nan 0.000 0.441 282 I N 5.735 126.311 120.570 0.010 0.000 2.517 282 I HA 0.089 4.255 4.170 -0.008 0.000 0.285 282 I C -1.576 174.547 176.117 0.011 0.000 1.106 282 I CA -1.653 59.652 61.300 0.008 0.000 1.402 282 I CB 0.494 38.499 38.000 0.008 0.000 1.399 282 I HN 0.306 nan 8.210 nan 0.000 0.535 283 P HA -0.065 nan 4.420 nan 0.000 0.264 283 P C -0.568 176.735 177.300 0.005 0.000 1.229 283 P CA -0.112 62.993 63.100 0.008 0.000 0.780 283 P CB 0.382 32.086 31.700 0.007 0.000 0.808 284 N N 4.565 123.268 118.700 0.005 0.000 2.406 284 N HA 0.023 4.758 4.740 -0.008 0.000 0.269 284 N C 1.241 176.749 175.510 -0.004 0.000 1.210 284 N CA 0.001 53.050 53.050 -0.002 0.000 0.966 284 N CB 0.168 38.651 38.487 -0.007 0.000 1.293 284 N HN 0.346 nan 8.380 nan 0.000 0.491 285 L N 3.093 124.314 121.223 -0.003 0.000 2.005 285 L HA -0.122 4.213 4.340 -0.008 0.000 0.207 285 L C 2.485 179.353 176.870 -0.004 0.000 1.072 285 L CA 1.228 56.066 54.840 -0.003 0.000 0.744 285 L CB -0.771 41.287 42.059 -0.002 0.000 0.895 285 L HN 0.481 nan 8.230 nan 0.000 0.433 286 A N -0.168 122.648 122.820 -0.007 0.000 1.927 286 A HA -0.310 4.005 4.320 -0.008 0.000 0.220 286 A C 2.271 179.850 177.584 -0.007 0.000 1.185 286 A CA 2.359 54.391 52.037 -0.008 0.000 0.639 286 A CB -0.567 18.425 19.000 -0.012 0.000 0.820 286 A HN 0.360 nan 8.150 nan 0.000 0.451 287 M N -0.492 119.101 119.600 -0.011 0.000 2.175 287 M HA -0.076 4.399 4.480 -0.008 0.000 0.264 287 M C 1.932 178.226 176.300 -0.009 0.000 1.063 287 M CA 2.150 57.443 55.300 -0.012 0.000 1.119 287 M CB -0.470 32.118 32.600 -0.020 0.000 1.377 287 M HN 0.415 nan 8.290 nan 0.000 0.415 288 K N 0.017 120.412 120.400 -0.008 0.000 2.103 288 K HA -0.177 4.138 4.320 -0.008 0.000 0.207 288 K C 1.878 178.478 176.600 -0.000 0.000 1.048 288 K CA 1.935 58.218 56.287 -0.006 0.000 0.930 288 K CB -0.339 32.158 32.500 -0.004 0.000 0.716 288 K HN 0.489 nan 8.250 nan 0.000 0.444 289 E N -0.669 119.532 120.200 0.002 0.000 2.204 289 E HA -0.093 4.252 4.350 -0.008 0.000 0.194 289 E C 1.616 178.226 176.600 0.016 0.000 0.989 289 E CA 0.898 57.302 56.400 0.006 0.000 0.824 289 E CB 0.229 29.931 29.700 0.004 0.000 0.756 289 E HN 0.158 nan 8.360 nan 0.000 0.477 290 V N 0.529 120.453 119.914 0.017 0.000 2.346 290 V HA -0.196 3.920 4.120 -0.008 0.000 0.244 290 V C 2.142 178.268 176.094 0.054 0.000 1.037 290 V CA 1.246 63.566 62.300 0.033 0.000 1.029 290 V CB -0.244 31.593 31.823 0.022 0.000 0.663 290 V HN 0.280 nan 8.190 nan 0.000 0.454 291 I N 0.336 120.922 120.570 0.027 0.000 2.264 291 I HA -0.260 3.905 4.170 -0.008 0.000 0.248 291 I C 2.181 178.347 176.117 0.081 0.000 1.111 291 I CA 1.657 62.982 61.300 0.041 0.000 1.382 291 I CB -0.342 37.654 38.000 -0.006 0.000 1.060 291 I HN 0.339 nan 8.210 nan 0.000 0.418 292 D N 0.820 121.242 120.400 0.036 0.000 2.088 292 D HA -0.197 4.438 4.640 -0.008 0.000 0.191 292 D C 2.273 178.585 176.300 0.019 0.000 0.992 292 D CA 1.808 55.816 54.000 0.012 0.000 0.831 292 D CB -0.234 40.567 40.800 0.002 0.000 0.973 292 D HN 0.301 nan 8.370 nan 0.000 0.447 293 A N -0.242 122.602 122.820 0.040 0.000 1.986 293 A HA -0.215 4.100 4.320 -0.008 0.000 0.220 293 A C 2.104 179.724 177.584 0.060 0.000 1.171 293 A CA 1.309 53.370 52.037 0.041 0.000 0.640 293 A CB -1.048 17.985 19.000 0.055 0.000 0.811 293 A HN 0.364 nan 8.150 nan 0.000 0.451 294 F N 0.439 120.352 119.950 -0.063 0.000 2.134 294 F HA -0.132 4.390 4.527 -0.008 0.000 0.299 294 F C 1.837 177.544 175.800 -0.155 0.000 1.097 294 F CA 1.645 59.593 58.000 -0.087 0.000 1.264 294 F CB -0.323 38.618 39.000 -0.097 0.000 1.001 294 F HN 0.179 nan 8.300 nan 0.000 0.479 295 I N -0.421 120.013 120.570 -0.228 0.000 2.315 295 I HA -0.264 3.901 4.170 -0.008 0.000 0.248 295 I C 2.390 178.300 176.117 -0.345 0.000 1.117 295 I CA 1.265 62.322 61.300 -0.405 0.000 1.404 295 I CB -0.756 37.095 38.000 -0.248 0.000 1.071 295 I HN -0.004 nan 8.210 nan 0.000 0.419 296 S N 0.351 115.935 115.700 -0.194 0.000 2.387 296 S HA -0.221 4.244 4.470 -0.008 0.000 0.230 296 S C 1.600 176.118 174.600 -0.137 0.000 1.035 296 S CA 1.491 59.614 58.200 -0.128 0.000 1.014 296 S CB -0.281 62.880 63.200 -0.064 0.000 0.836 296 S HN 0.421 nan 8.310 nan 0.000 0.466 297 E N 0.920 121.010 120.200 -0.184 0.000 2.465 297 E HA 0.230 4.576 4.350 -0.008 0.000 0.195 297 E C -0.416 176.048 176.600 -0.228 0.000 1.028 297 E CA -0.044 56.274 56.400 -0.137 0.000 0.899 297 E CB 0.225 29.880 29.700 -0.075 0.000 1.032 297 E HN 0.245 nan 8.360 nan 0.000 0.468 298 N N -0.568 117.847 118.700 -0.475 0.000 2.651 298 N HA 0.083 4.818 4.740 -0.008 0.000 0.277 298 N C 0.703 175.547 175.510 -1.110 0.000 1.787 298 N CA 0.081 52.642 53.050 -0.815 0.000 0.818 298 N CB 1.177 38.838 38.487 -1.377 0.000 1.316 298 N HN 0.149 nan 8.380 nan 0.000 0.503 299 G N 0.588 108.906 108.800 -0.803 0.000 2.499 299 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.221 299 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.221 299 G C 1.247 174.861 174.900 -2.143 0.000 1.109 299 G CA 0.525 44.927 45.100 -1.164 0.000 0.749 299 G HN 0.623 nan 8.290 nan 0.000 0.568 300 W N 0.611 120.724 121.300 -1.977 0.000 2.525 300 W HA 0.042 4.697 4.660 -0.007 0.000 0.259 300 W C 1.283 177.345 176.519 -0.762 0.000 1.253 300 W CA 0.632 57.137 57.345 -1.401 0.000 1.262 300 W CB -1.102 28.148 29.460 -0.349 0.000 1.122 300 W HN 0.075 nan 8.180 nan 0.000 0.607 301 V N 2.076 121.238 119.914 -1.252 0.000 2.594 301 V HA -0.217 3.898 4.120 -0.008 0.000 0.253 301 V C 1.288 177.100 176.094 -0.470 0.000 1.069 301 V CA 1.748 63.521 62.300 -0.878 0.000 1.082 301 V CB -0.767 30.507 31.823 -0.916 0.000 0.680 301 V HN 0.017 nan 8.190 nan 0.000 0.469 302 E N 1.354 121.244 120.200 -0.516 0.000 2.122 302 E HA 0.349 4.694 4.350 -0.008 0.000 0.288 302 E C -0.708 175.785 176.600 -0.178 0.000 1.260 302 E CA 0.069 56.298 56.400 -0.286 0.000 1.344 302 E CB 0.465 30.012 29.700 -0.255 0.000 1.337 302 E HN 0.545 nan 8.360 nan 0.000 0.484 303 D N 0.208 120.544 120.400 -0.107 0.000 2.596 303 D HA 0.299 4.934 4.640 -0.008 0.000 0.234 303 D C -0.859 175.453 176.300 0.021 0.000 1.181 303 D CA -0.680 53.294 54.000 -0.043 0.000 0.856 303 D CB 1.151 41.907 40.800 -0.072 0.000 1.498 303 D HN 0.086 nan 8.370 nan 0.000 0.446 304 Y N 0.000 120.353 120.300 0.089 0.000 2.660 304 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 304 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 304 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 304 Y HN 0.000 nan 8.280 nan 0.000 0.758