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 1dog_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLDSWLSNE ATVARTAILN NIGADGAWVS GADSGIVVAS PSTDNPDYFY DATA SEQUENCE TWTRDSGLVI KTLVDLFRNG DTDLLSTIEH YISSQAIIQG VSNPSGDLSS DATA SEQUENCE GXGLGEPKFN VDETAYTGSW GRPQRDGPAL RATAMIGFGQ WLLDNGYTSA DATA SEQUENCE ATEIVWPLVR NDLSYVAQYW NQTGYDLWEE VNGSSFFTIA VQHRALVEGS DATA SEQUENCE AFATAVGSSC SWCDSQAPQI LcYLQSFWTG SYILANFDSS RSGKDTNTLL DATA SEQUENCE GSIHTFDPEA GcDDSTFQPc SPRALANHKE VVDSFRSIYT LNDGLSDSEA DATA SEQUENCE VAVGRYPEDS YYNGNPWFLC TLAAAEQLYD ALYQWDKQGS LEITDVSLDF DATA SEQUENCE FKALYSGAAT GTYSSSSSTY SSIVSAVKTF ADGFVSIVET HAASNGSLSE DATA SEQUENCE QFDKSDGDEL SARDLTWSYA ALLTANNRRN SVVPPSWGET SASSVPGTcA DATA SEQUENCE ATSASGTYSS VTVTSWPSIV A 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.064 52.037 0.044 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 T N -1.174 113.411 114.554 0.051 0.000 3.071 2 T HA 0.158 4.506 4.350 -0.003 0.000 0.239 2 T C 1.835 176.605 174.700 0.117 0.000 0.997 2 T CA 1.488 63.626 62.100 0.063 0.000 1.134 2 T CB -0.300 68.577 68.868 0.015 0.000 0.928 2 T HN 0.402 nan 8.240 nan 0.000 0.453 3 L N 1.951 123.229 121.223 0.091 0.000 1.989 3 L HA -0.030 4.309 4.340 -0.003 0.000 0.211 3 L C 1.913 178.894 176.870 0.184 0.000 1.071 3 L CA 2.334 57.257 54.840 0.139 0.000 0.749 3 L CB -0.936 41.180 42.059 0.095 0.000 0.890 3 L HN 0.303 nan 8.230 nan 0.000 0.431 4 D N -1.449 119.025 120.400 0.124 0.000 2.123 4 D HA -0.196 4.442 4.640 -0.003 0.000 0.196 4 D C 2.355 178.715 176.300 0.099 0.000 0.992 4 D CA 1.638 55.697 54.000 0.098 0.000 0.833 4 D CB -0.065 40.776 40.800 0.068 0.000 0.954 4 D HN 0.542 nan 8.370 nan 0.000 0.455 5 S N -0.860 114.906 115.700 0.110 0.000 2.371 5 S HA -0.178 4.291 4.470 -0.003 0.000 0.224 5 S C 1.980 176.657 174.600 0.128 0.000 1.029 5 S CA 0.475 58.731 58.200 0.094 0.000 0.978 5 S CB -0.903 62.344 63.200 0.080 0.000 0.833 5 S HN 0.537 nan 8.310 nan 0.000 0.466 6 W N 2.102 123.404 121.300 0.004 0.000 2.335 6 W HA 0.011 4.669 4.660 -0.003 0.000 0.311 6 W C 2.005 178.529 176.519 0.008 0.000 1.213 6 W CA 1.456 58.803 57.345 0.003 0.000 1.274 6 W CB -0.537 28.924 29.460 0.000 0.000 1.148 6 W HN 0.272 nan 8.180 nan 0.000 0.498 7 L N -0.149 121.193 121.223 0.199 0.000 2.081 7 L HA -0.298 4.041 4.340 -0.003 0.000 0.212 7 L C 2.758 179.560 176.870 -0.113 0.000 1.080 7 L CA 1.805 56.660 54.840 0.025 0.000 0.754 7 L CB -1.041 41.104 42.059 0.145 0.000 0.893 7 L HN -0.011 nan 8.230 nan 0.000 0.433 8 S N -0.533 115.129 115.700 -0.064 0.000 2.368 8 S HA -0.195 4.273 4.470 -0.003 0.000 0.224 8 S C 1.804 176.328 174.600 -0.126 0.000 1.029 8 S CA 1.520 59.677 58.200 -0.071 0.000 0.988 8 S CB -0.249 62.934 63.200 -0.028 0.000 0.838 8 S HN 0.472 nan 8.310 nan 0.000 0.462 9 N N 0.306 118.902 118.700 -0.172 0.000 2.080 9 N HA -0.156 4.582 4.740 -0.003 0.000 0.189 9 N C 1.807 177.128 175.510 -0.315 0.000 1.036 9 N CA 1.444 54.367 53.050 -0.212 0.000 0.846 9 N CB -0.242 38.129 38.487 -0.194 0.000 1.015 9 N HN 0.266 nan 8.380 nan 0.000 0.423 10 E N 0.950 120.823 120.200 -0.544 0.000 2.130 10 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 10 E C 1.758 178.169 176.600 -0.314 0.000 0.998 10 E CA 1.425 57.452 56.400 -0.622 0.000 0.806 10 E CB -0.424 28.589 29.700 -1.146 0.000 0.738 10 E HN 0.457 nan 8.360 nan 0.000 0.459 11 A N -0.650 122.036 122.820 -0.223 0.000 1.908 11 A HA -0.200 4.119 4.320 -0.003 0.000 0.218 11 A C 2.471 179.988 177.584 -0.113 0.000 1.181 11 A CA 2.129 54.094 52.037 -0.119 0.000 0.627 11 A CB -1.035 17.915 19.000 -0.083 0.000 0.818 11 A HN 0.348 nan 8.150 nan 0.000 0.445 12 T N -0.601 113.875 114.554 -0.131 0.000 2.777 12 T HA -0.093 4.256 4.350 -0.003 0.000 0.266 12 T C 1.858 176.470 174.700 -0.146 0.000 1.040 12 T CA 1.544 63.571 62.100 -0.122 0.000 1.141 12 T CB -0.297 68.504 68.868 -0.110 0.000 0.868 12 T HN 0.148 nan 8.240 nan 0.000 0.444 13 V N 1.437 121.252 119.914 -0.166 0.000 2.427 13 V HA -0.104 4.015 4.120 -0.003 0.000 0.248 13 V C 2.773 178.722 176.094 -0.241 0.000 1.051 13 V CA 1.565 63.758 62.300 -0.179 0.000 1.048 13 V CB -1.003 30.728 31.823 -0.153 0.000 0.666 13 V HN 0.501 nan 8.190 nan 0.000 0.456 14 A N 0.050 122.767 122.820 -0.173 0.000 1.898 14 A HA -0.231 4.088 4.320 -0.003 0.000 0.216 14 A C 2.400 179.873 177.584 -0.186 0.000 1.181 14 A CA 1.907 53.861 52.037 -0.138 0.000 0.620 14 A CB -0.550 18.506 19.000 0.094 0.000 0.819 14 A HN 0.472 nan 8.150 nan 0.000 0.442 15 R N -0.724 119.694 120.500 -0.138 0.000 2.083 15 R HA -0.137 4.201 4.340 -0.003 0.000 0.237 15 R C 2.148 178.332 176.300 -0.194 0.000 1.137 15 R CA 2.190 58.212 56.100 -0.130 0.000 0.951 15 R CB -0.629 29.608 30.300 -0.104 0.000 0.851 15 R HN 0.496 nan 8.270 nan 0.000 0.434 16 T N 0.689 115.101 114.554 -0.237 0.000 2.674 16 T HA -0.096 4.252 4.350 -0.003 0.000 0.265 16 T C 1.871 176.314 174.700 -0.429 0.000 1.039 16 T CA 1.407 63.331 62.100 -0.294 0.000 1.150 16 T CB -0.429 68.279 68.868 -0.266 0.000 0.864 16 T HN 0.472 nan 8.240 nan 0.000 0.427 17 A N 1.240 123.742 122.820 -0.530 0.000 1.892 17 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 17 A C 2.308 179.637 177.584 -0.424 0.000 1.188 17 A CA 1.551 53.180 52.037 -0.681 0.000 0.631 17 A CB -0.978 17.368 19.000 -1.091 0.000 0.822 17 A HN 0.539 nan 8.150 nan 0.000 0.447 18 I N -0.373 120.026 120.570 -0.285 0.000 2.163 18 I HA -0.291 3.878 4.170 -0.003 0.000 0.243 18 I C 2.326 178.372 176.117 -0.117 0.000 1.085 18 I CA 1.318 62.570 61.300 -0.081 0.000 1.347 18 I CB -0.364 37.622 38.000 -0.024 0.000 1.044 18 I HN 0.307 nan 8.210 nan 0.000 0.408 19 L N 0.420 121.530 121.223 -0.189 0.000 2.131 19 L HA -0.209 4.130 4.340 -0.003 0.000 0.210 19 L C 1.989 178.729 176.870 -0.216 0.000 1.092 19 L CA 1.048 55.778 54.840 -0.184 0.000 0.759 19 L CB -0.755 41.190 42.059 -0.190 0.000 0.903 19 L HN 0.326 nan 8.230 nan 0.000 0.435 20 N N 0.208 118.690 118.700 -0.364 0.000 2.459 20 N HA -0.115 4.623 4.740 -0.003 0.000 0.181 20 N C 0.855 176.286 175.510 -0.132 0.000 1.046 20 N CA 0.907 53.670 53.050 -0.479 0.000 0.904 20 N CB -0.306 37.395 38.487 -1.309 0.000 0.964 20 N HN 0.492 nan 8.380 nan 0.000 0.444 21 N N -0.270 118.421 118.700 -0.014 0.000 2.238 21 N HA 0.246 4.984 4.740 -0.003 0.000 0.222 21 N C -0.663 174.889 175.510 0.070 0.000 1.133 21 N CA -0.039 53.093 53.050 0.137 0.000 0.854 21 N CB 0.962 39.593 38.487 0.240 0.000 1.041 21 N HN 0.065 nan 8.380 nan 0.000 0.510 22 I N 0.378 120.956 120.570 0.014 0.000 2.436 22 I HA 0.326 4.495 4.170 -0.003 0.000 0.289 22 I C 0.758 176.878 176.117 0.006 0.000 1.010 22 I CA -0.963 60.342 61.300 0.008 0.000 1.098 22 I CB 1.860 39.850 38.000 -0.017 0.000 1.266 22 I HN -0.090 nan 8.210 nan 0.000 0.434 23 G N 3.123 111.928 108.800 0.008 0.000 2.634 23 G HA2 0.420 4.379 3.960 -0.003 0.000 0.255 23 G HA3 0.420 4.379 3.960 -0.003 0.000 0.255 23 G C 0.538 175.435 174.900 -0.004 0.000 1.205 23 G CA -0.105 44.995 45.100 0.001 0.000 0.884 23 G HN 0.786 nan 8.290 nan 0.000 0.549 24 A N -0.843 121.958 122.820 -0.033 0.000 2.387 24 A HA 0.304 4.622 4.320 -0.003 0.000 0.234 24 A C 1.272 178.847 177.584 -0.015 0.000 1.253 24 A CA 0.330 52.350 52.037 -0.027 0.000 0.894 24 A CB 0.258 19.229 19.000 -0.049 0.000 0.963 24 A HN 0.445 nan 8.150 nan 0.000 0.508 25 D N -0.103 120.287 120.400 -0.016 0.000 2.407 25 D HA 0.136 4.775 4.640 -0.003 0.000 0.208 25 D C 1.133 177.415 176.300 -0.030 0.000 1.083 25 D CA 0.445 54.433 54.000 -0.020 0.000 0.844 25 D CB 0.309 41.096 40.800 -0.022 0.000 0.967 25 D HN 0.341 nan 8.370 nan 0.000 0.506 26 G N 0.567 109.353 108.800 -0.024 0.000 2.254 26 G HA2 0.212 4.171 3.960 -0.003 0.000 0.253 26 G HA3 0.212 4.171 3.960 -0.003 0.000 0.253 26 G C 1.225 176.108 174.900 -0.028 0.000 1.246 26 G CA 0.332 45.404 45.100 -0.047 0.000 0.946 26 G HN 0.131 nan 8.290 nan 0.000 0.474 27 A N 3.393 126.140 122.820 -0.121 0.000 1.972 27 A HA -0.064 4.255 4.320 -0.003 0.000 0.219 27 A C 1.730 179.388 177.584 0.125 0.000 1.169 27 A CA 1.093 53.090 52.037 -0.066 0.000 0.635 27 A CB -0.243 18.647 19.000 -0.182 0.000 0.810 27 A HN 0.779 nan 8.150 nan 0.000 0.446 28 W N -0.629 120.697 121.300 0.043 0.000 3.197 28 W HA 0.265 4.923 4.660 -0.003 0.000 0.274 28 W C 0.806 177.412 176.519 0.146 0.000 1.297 28 W CA 0.697 58.085 57.345 0.072 0.000 1.662 28 W CB -0.423 29.078 29.460 0.068 0.000 1.106 28 W HN 0.291 nan 8.180 nan 0.000 0.663 29 V N -1.695 118.430 119.914 0.351 0.000 2.666 29 V HA 0.366 4.484 4.120 -0.003 0.000 0.306 29 V C 0.270 176.547 176.094 0.305 0.000 1.156 29 V CA -0.767 61.774 62.300 0.402 0.000 1.274 29 V CB 0.009 31.998 31.823 0.277 0.000 1.536 29 V HN -0.118 nan 8.190 nan 0.000 0.640 30 S N 1.589 117.436 115.700 0.244 0.000 2.525 30 S HA 0.521 4.989 4.470 -0.003 0.000 0.285 30 S C 1.456 176.189 174.600 0.222 0.000 1.283 30 S CA 1.426 59.723 58.200 0.162 0.000 1.072 30 S CB 0.336 63.597 63.200 0.103 0.000 0.867 30 S HN 1.936 nan 8.310 nan 0.000 0.492 31 G N 3.113 112.011 108.800 0.163 0.000 2.617 31 G HA2 -0.050 3.909 3.960 -0.003 0.000 0.197 31 G HA3 -0.050 3.909 3.960 -0.003 0.000 0.197 31 G C 0.172 175.129 174.900 0.094 0.000 1.017 31 G CA -0.107 45.093 45.100 0.168 0.000 0.713 31 G HN 1.273 nan 8.290 nan 0.000 0.481 32 A N 0.988 123.846 122.820 0.063 0.000 2.450 32 A HA 0.527 4.846 4.320 -0.003 0.000 0.255 32 A C 0.429 178.001 177.584 -0.021 0.000 1.096 32 A CA 0.541 52.557 52.037 -0.034 0.000 0.778 32 A CB 0.268 19.225 19.000 -0.071 0.000 1.031 32 A HN 0.333 nan 8.150 nan 0.000 0.494 33 D N 1.148 121.525 120.400 -0.038 0.000 2.369 33 D HA 0.072 4.711 4.640 -0.003 0.000 0.241 33 D C 0.519 176.790 176.300 -0.048 0.000 1.271 33 D CA 0.428 54.402 54.000 -0.044 0.000 0.942 33 D CB 0.808 41.577 40.800 -0.052 0.000 1.129 33 D HN 0.447 nan 8.370 nan 0.000 0.476 34 S N -0.760 114.897 115.700 -0.072 0.000 2.498 34 S HA 0.381 4.850 4.470 -0.003 0.000 0.281 34 S C 0.966 175.546 174.600 -0.034 0.000 1.265 34 S CA 0.643 58.783 58.200 -0.100 0.000 1.071 34 S CB -0.283 62.795 63.200 -0.204 0.000 0.894 34 S HN 0.634 nan 8.310 nan 0.000 0.491 35 G N 4.382 113.206 108.800 0.040 0.000 2.143 35 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.249 35 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.249 35 G C 0.062 175.019 174.900 0.096 0.000 0.981 35 G CA -0.047 45.115 45.100 0.103 0.000 0.665 35 G HN 0.649 nan 8.290 nan 0.000 0.528 36 I N 1.711 122.305 120.570 0.039 0.000 2.312 36 I HA 0.306 4.475 4.170 -0.003 0.000 0.291 36 I C 0.805 176.946 176.117 0.039 0.000 1.031 36 I CA -0.768 60.549 61.300 0.028 0.000 1.293 36 I CB 1.190 39.172 38.000 -0.031 0.000 1.403 36 I HN -0.105 nan 8.210 nan 0.000 0.484 37 V N 8.041 128.002 119.914 0.079 0.000 2.408 37 V HA 0.204 4.322 4.120 -0.003 0.000 0.267 37 V C 0.430 176.574 176.094 0.083 0.000 1.047 37 V CA -0.578 61.763 62.300 0.069 0.000 0.937 37 V CB 1.405 33.261 31.823 0.055 0.000 0.999 37 V HN 0.386 nan 8.190 nan 0.000 0.472 38 V N 4.701 124.657 119.914 0.069 0.000 2.509 38 V HA 0.377 4.495 4.120 -0.003 0.000 0.284 38 V C 1.341 177.557 176.094 0.203 0.000 1.047 38 V CA 0.325 62.667 62.300 0.072 0.000 0.952 38 V CB 1.189 32.968 31.823 -0.073 0.000 0.988 38 V HN 0.976 nan 8.190 nan 0.000 0.469 39 A N 3.572 126.577 122.820 0.307 0.000 1.902 39 A HA 0.072 4.390 4.320 -0.003 0.000 0.217 39 A C 1.133 178.927 177.584 0.351 0.000 1.181 39 A CA 1.750 53.986 52.037 0.331 0.000 0.623 39 A CB -0.077 19.104 19.000 0.302 0.000 0.818 39 A HN 1.109 nan 8.150 nan 0.000 0.443 40 S N -2.907 113.020 115.700 0.380 0.000 2.558 40 S HA 0.430 4.899 4.470 -0.003 0.000 0.277 40 S C -2.847 171.974 174.600 0.368 0.000 1.143 40 S CA -0.305 58.098 58.200 0.339 0.000 0.865 40 S CB 1.614 64.985 63.200 0.285 0.000 1.102 40 S HN -0.046 nan 8.310 nan 0.000 0.454 41 P HA 0.090 nan 4.420 nan 0.000 0.242 41 P C 0.445 177.865 177.300 0.200 0.000 1.197 41 P CA 0.210 63.519 63.100 0.347 0.000 0.765 41 P CB -0.182 31.637 31.700 0.198 0.000 0.936 42 S N 0.919 116.707 115.700 0.147 0.000 2.466 42 S HA 0.132 4.601 4.470 -0.003 0.000 0.286 42 S C 1.344 176.031 174.600 0.146 0.000 1.221 42 S CA 0.043 58.278 58.200 0.058 0.000 1.091 42 S CB -0.399 62.782 63.200 -0.030 0.000 0.956 42 S HN 0.255 nan 8.310 nan 0.000 0.501 43 T N 0.928 115.495 114.554 0.022 0.000 3.086 43 T HA 0.249 4.597 4.350 -0.003 0.000 0.250 43 T C -0.044 174.692 174.700 0.061 0.000 1.074 43 T CA -0.095 62.008 62.100 0.005 0.000 0.988 43 T CB -0.105 68.616 68.868 -0.244 0.000 0.988 43 T HN 0.590 nan 8.240 nan 0.000 0.530 44 D N 0.734 121.171 120.400 0.060 0.000 2.886 44 D HA 0.240 4.878 4.640 -0.003 0.000 0.216 44 D C -1.238 175.105 176.300 0.070 0.000 1.256 44 D CA -0.467 53.580 54.000 0.079 0.000 0.844 44 D CB 0.847 41.670 40.800 0.039 0.000 1.669 44 D HN -0.038 nan 8.370 nan 0.000 0.513 45 N N 2.369 121.138 118.700 0.114 0.000 2.629 45 N HA -0.109 4.630 4.740 -0.003 0.000 0.278 45 N C -2.357 173.181 175.510 0.046 0.000 1.102 45 N CA 0.585 53.704 53.050 0.116 0.000 0.759 45 N CB -0.916 37.620 38.487 0.082 0.000 0.911 45 N HN 0.469 nan 8.380 nan 0.000 0.553 46 P HA 0.273 nan 4.420 nan 0.000 0.283 46 P C -0.621 176.838 177.300 0.265 0.000 1.278 46 P CA -0.308 62.927 63.100 0.224 0.000 0.834 46 P CB 1.060 32.915 31.700 0.257 0.000 1.150 47 D N 0.419 121.102 120.400 0.472 0.000 2.428 47 D HA 0.137 4.775 4.640 -0.003 0.000 0.221 47 D C -0.816 175.992 176.300 0.846 0.000 1.123 47 D CA -0.251 54.055 54.000 0.509 0.000 0.869 47 D CB -0.286 40.778 40.800 0.440 0.000 1.032 47 D HN 0.139 nan 8.370 nan 0.000 0.506 48 Y N 2.873 123.433 120.300 0.432 0.000 2.660 48 Y HA 0.239 4.788 4.550 -0.003 0.000 0.254 48 Y C 0.159 176.348 175.900 0.481 0.000 1.176 48 Y CA -0.984 57.458 58.100 0.569 0.000 1.195 48 Y CB -0.311 38.366 38.460 0.361 0.000 1.190 48 Y HN 0.372 nan 8.280 nan 0.000 0.535 49 F N 1.833 121.850 119.950 0.112 0.000 2.662 49 F HA 0.280 4.805 4.527 -0.004 0.000 0.365 49 F C -1.075 174.326 175.800 -0.666 0.000 1.222 49 F CA -0.353 57.533 58.000 -0.189 0.000 1.315 49 F CB -0.921 37.964 39.000 -0.190 0.000 1.711 49 F HN -0.106 nan 8.300 nan 0.000 0.651 50 Y N -0.698 119.570 120.300 -0.055 0.000 2.655 50 Y HA 0.358 4.906 4.550 -0.004 0.000 0.336 50 Y C -0.063 175.776 175.900 -0.101 0.000 1.154 50 Y CA -1.460 56.490 58.100 -0.250 0.000 1.055 50 Y CB 1.459 39.479 38.460 -0.734 0.000 1.295 50 Y HN -0.050 nan 8.280 nan 0.000 0.465 51 T N 2.286 116.858 114.554 0.030 0.000 2.770 51 T HA 0.339 4.687 4.350 -0.003 0.000 0.283 51 T C -1.203 173.583 174.700 0.143 0.000 0.988 51 T CA -0.307 61.877 62.100 0.140 0.000 0.957 51 T CB 0.235 69.153 68.868 0.084 0.000 0.930 51 T HN 0.473 nan 8.240 nan 0.000 0.443 52 W N 3.710 125.042 121.300 0.054 0.000 2.438 52 W HA 0.210 4.869 4.660 -0.001 0.000 0.324 52 W C 1.258 177.812 176.519 0.058 0.000 1.119 52 W CA -0.747 56.618 57.345 0.033 0.000 1.221 52 W CB 1.737 31.198 29.460 0.002 0.000 1.253 52 W HN 0.691 nan 8.180 nan 0.000 0.555 53 T N 1.689 116.413 114.554 0.284 0.000 2.788 53 T HA -0.225 4.124 4.350 -0.003 0.000 0.268 53 T C 1.952 176.727 174.700 0.124 0.000 1.044 53 T CA 1.240 63.459 62.100 0.198 0.000 1.139 53 T CB -0.041 68.929 68.868 0.170 0.000 0.867 53 T HN 0.406 nan 8.240 nan 0.000 0.454 54 R N 1.311 121.877 120.500 0.110 0.000 2.075 54 R HA -0.146 4.192 4.340 -0.003 0.000 0.230 54 R C 1.888 178.039 176.300 -0.248 0.000 1.140 54 R CA 2.260 58.324 56.100 -0.061 0.000 0.928 54 R CB -0.437 29.814 30.300 -0.080 0.000 0.834 54 R HN 0.243 nan 8.270 nan 0.000 0.429 55 D N 0.274 120.524 120.400 -0.250 0.000 2.116 55 D HA -0.149 4.489 4.640 -0.003 0.000 0.193 55 D C 2.054 178.235 176.300 -0.199 0.000 0.998 55 D CA 1.986 55.778 54.000 -0.347 0.000 0.836 55 D CB -0.307 40.429 40.800 -0.108 0.000 0.951 55 D HN 0.206 nan 8.370 nan 0.000 0.449 56 S N 0.037 115.711 115.700 -0.043 0.000 2.353 56 S HA -0.129 4.339 4.470 -0.003 0.000 0.222 56 S C 2.229 176.719 174.600 -0.182 0.000 1.035 56 S CA 1.358 59.532 58.200 -0.044 0.000 1.025 56 S CB -0.997 62.290 63.200 0.146 0.000 0.902 56 S HN 0.453 nan 8.310 nan 0.000 0.440 57 G N 1.666 110.402 108.800 -0.107 0.000 2.446 57 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.217 57 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.217 57 G C 1.370 176.140 174.900 -0.216 0.000 1.168 57 G CA 0.787 45.809 45.100 -0.131 0.000 0.771 57 G HN 0.426 nan 8.290 nan 0.000 0.551 58 L N 0.032 121.088 121.223 -0.279 0.000 2.056 58 L HA -0.070 4.268 4.340 -0.003 0.000 0.207 58 L C 3.014 179.755 176.870 -0.215 0.000 1.078 58 L CA 0.435 55.083 54.840 -0.319 0.000 0.749 58 L CB -0.468 41.259 42.059 -0.554 0.000 0.901 58 L HN 0.101 nan 8.230 nan 0.000 0.433 59 V N -0.051 119.735 119.914 -0.213 0.000 2.270 59 V HA -0.272 3.847 4.120 -0.003 0.000 0.245 59 V C 2.393 178.376 176.094 -0.185 0.000 1.043 59 V CA 1.444 63.665 62.300 -0.132 0.000 1.014 59 V CB -0.329 31.443 31.823 -0.085 0.000 0.645 59 V HN 0.274 nan 8.190 nan 0.000 0.447 60 I N 0.426 120.799 120.570 -0.328 0.000 2.286 60 I HA -0.193 3.976 4.170 -0.003 0.000 0.248 60 I C 2.477 178.440 176.117 -0.257 0.000 1.115 60 I CA 1.612 62.660 61.300 -0.420 0.000 1.392 60 I CB -1.171 36.289 38.000 -0.901 0.000 1.065 60 I HN 0.362 nan 8.210 nan 0.000 0.418 61 K N 1.566 121.852 120.400 -0.191 0.000 2.057 61 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 61 K C 1.949 178.528 176.600 -0.035 0.000 1.049 61 K CA 2.021 58.256 56.287 -0.087 0.000 0.931 61 K CB -0.717 31.746 32.500 -0.062 0.000 0.714 61 K HN 0.252 nan 8.250 nan 0.000 0.440 62 T N 1.580 116.115 114.554 -0.032 0.000 2.708 62 T HA -0.090 4.259 4.350 -0.003 0.000 0.266 62 T C 1.746 176.444 174.700 -0.003 0.000 1.037 62 T CA 1.644 63.754 62.100 0.018 0.000 1.146 62 T CB -0.230 68.668 68.868 0.049 0.000 0.865 62 T HN 0.142 nan 8.240 nan 0.000 0.435 63 L N 0.748 121.935 121.223 -0.059 0.000 2.141 63 L HA -0.042 4.296 4.340 -0.003 0.000 0.209 63 L C 2.658 179.500 176.870 -0.047 0.000 1.094 63 L CA 0.698 55.493 54.840 -0.075 0.000 0.763 63 L CB -0.733 41.237 42.059 -0.149 0.000 0.908 63 L HN 0.152 nan 8.230 nan 0.000 0.437 64 V N -0.109 119.770 119.914 -0.059 0.000 2.407 64 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 64 V C 2.090 178.257 176.094 0.122 0.000 1.055 64 V CA 1.804 64.118 62.300 0.023 0.000 1.049 64 V CB -0.461 31.375 31.823 0.021 0.000 0.662 64 V HN 0.421 nan 8.190 nan 0.000 0.455 65 D N 0.035 120.484 120.400 0.081 0.000 2.117 65 D HA -0.096 4.543 4.640 -0.003 0.000 0.198 65 D C 2.187 178.530 176.300 0.071 0.000 0.982 65 D CA 1.055 55.108 54.000 0.088 0.000 0.828 65 D CB -0.224 40.624 40.800 0.079 0.000 0.967 65 D HN 0.318 nan 8.370 nan 0.000 0.464 66 L N -0.126 121.131 121.223 0.057 0.000 2.017 66 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 66 L C 2.420 179.311 176.870 0.035 0.000 1.073 66 L CA 0.953 55.814 54.840 0.035 0.000 0.745 66 L CB -0.500 41.570 42.059 0.018 0.000 0.894 66 L HN 0.002 nan 8.230 nan 0.000 0.432 67 F N 1.120 121.013 119.950 -0.095 0.000 2.134 67 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 67 F C 2.674 178.407 175.800 -0.111 0.000 1.097 67 F CA 1.509 59.420 58.000 -0.148 0.000 1.264 67 F CB -0.202 38.654 39.000 -0.241 0.000 1.001 67 F HN -0.140 nan 8.300 nan 0.000 0.479 68 R N 0.074 120.525 120.500 -0.082 0.000 2.189 68 R HA -0.096 4.243 4.340 -0.003 0.000 0.223 68 R C 0.993 177.260 176.300 -0.056 0.000 1.092 68 R CA 1.098 57.165 56.100 -0.056 0.000 0.989 68 R CB -0.446 29.953 30.300 0.165 0.000 0.876 68 R HN 0.308 nan 8.270 nan 0.000 0.457 69 N N -0.410 118.257 118.700 -0.056 0.000 2.314 69 N HA 0.053 4.791 4.740 -0.003 0.000 0.200 69 N C 0.655 176.122 175.510 -0.072 0.000 1.135 69 N CA 0.872 53.901 53.050 -0.034 0.000 0.835 69 N CB 1.378 39.864 38.487 -0.003 0.000 0.989 69 N HN 0.411 nan 8.380 nan 0.000 0.478 70 G N 0.497 109.202 108.800 -0.158 0.000 2.184 70 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.206 70 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.206 70 G C -0.279 174.539 174.900 -0.136 0.000 0.995 70 G CA -0.267 44.745 45.100 -0.146 0.000 0.651 70 G HN 0.308 nan 8.290 nan 0.000 0.511 71 D N 1.963 122.286 120.400 -0.128 0.000 2.631 71 D HA 0.391 5.030 4.640 -0.003 0.000 0.227 71 D C 2.112 178.417 176.300 0.007 0.000 1.146 71 D CA 0.582 54.554 54.000 -0.047 0.000 1.009 71 D CB 0.030 40.821 40.800 -0.016 0.000 1.057 71 D HN 0.328 nan 8.370 nan 0.000 0.509 72 T N -1.234 113.294 114.554 -0.044 0.000 2.849 72 T HA -0.188 4.160 4.350 -0.003 0.000 0.270 72 T C 1.298 176.086 174.700 0.147 0.000 1.066 72 T CA 0.758 62.888 62.100 0.049 0.000 1.130 72 T CB 0.047 68.906 68.868 -0.014 0.000 0.864 72 T HN 0.063 nan 8.240 nan 0.000 0.481 73 D N 1.478 121.903 120.400 0.041 0.000 2.265 73 D HA 0.000 4.639 4.640 -0.003 0.000 0.208 73 D C 1.746 178.004 176.300 -0.070 0.000 0.977 73 D CA 0.611 54.600 54.000 -0.019 0.000 0.871 73 D CB -0.280 40.496 40.800 -0.041 0.000 0.925 73 D HN 0.453 nan 8.370 nan 0.000 0.485 74 L N 0.252 121.451 121.223 -0.039 0.000 2.610 74 L HA -0.018 4.320 4.340 -0.003 0.000 0.232 74 L C 2.107 178.719 176.870 -0.431 0.000 1.149 74 L CA -0.210 54.521 54.840 -0.181 0.000 0.872 74 L CB -0.138 41.855 42.059 -0.110 0.000 0.992 74 L HN 0.034 nan 8.230 nan 0.000 0.447 75 L N 0.406 121.361 121.223 -0.447 0.000 1.990 75 L HA -0.276 4.062 4.340 -0.003 0.000 0.213 75 L C 2.820 179.245 176.870 -0.742 0.000 1.072 75 L CA 2.432 56.812 54.840 -0.767 0.000 0.755 75 L CB -0.554 41.247 42.059 -0.430 0.000 0.889 75 L HN 0.405 nan 8.230 nan 0.000 0.432 76 S N -2.471 112.888 115.700 -0.569 0.000 2.399 76 S HA -0.206 4.263 4.470 -0.003 0.000 0.231 76 S C 1.853 175.855 174.600 -0.997 0.000 1.022 76 S CA 1.550 59.301 58.200 -0.747 0.000 0.983 76 S CB -1.330 61.557 63.200 -0.523 0.000 0.803 76 S HN 0.593 nan 8.310 nan 0.000 0.480 77 T N 3.098 117.256 114.554 -0.660 0.000 2.684 77 T HA 0.029 4.378 4.350 -0.003 0.000 0.267 77 T C 1.761 176.184 174.700 -0.462 0.000 1.036 77 T CA 1.747 63.565 62.100 -0.469 0.000 1.148 77 T CB -0.558 68.120 68.868 -0.316 0.000 0.863 77 T HN 0.455 nan 8.240 nan 0.000 0.436 78 I N 0.948 121.136 120.570 -0.637 0.000 2.226 78 I HA -0.149 4.020 4.170 -0.003 0.000 0.245 78 I C 2.659 178.366 176.117 -0.682 0.000 1.100 78 I CA 1.363 62.232 61.300 -0.718 0.000 1.374 78 I CB -0.471 36.811 38.000 -1.197 0.000 1.057 78 I HN 0.313 nan 8.210 nan 0.000 0.413 79 E N 0.177 119.836 120.200 -0.902 0.000 2.077 79 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 79 E C 2.074 178.513 176.600 -0.269 0.000 0.989 79 E CA 1.433 57.297 56.400 -0.894 0.000 0.800 79 E CB -0.269 28.637 29.700 -1.324 0.000 0.746 79 E HN 0.679 nan 8.360 nan 0.000 0.452 80 H N -1.024 117.897 119.070 -0.248 0.000 2.353 80 H HA -0.161 4.393 4.556 -0.002 0.000 0.300 80 H C 2.009 177.313 175.328 -0.040 0.000 1.090 80 H CA 1.187 57.178 56.048 -0.095 0.000 1.327 80 H CB -0.145 29.557 29.762 -0.099 0.000 1.383 80 H HN 0.195 nan 8.280 nan 0.000 0.508 81 Y N 1.621 121.882 120.300 -0.064 0.000 2.145 81 Y HA -0.225 4.323 4.550 -0.002 0.000 0.286 81 Y C 2.209 178.097 175.900 -0.020 0.000 1.145 81 Y CA 1.273 59.330 58.100 -0.071 0.000 1.148 81 Y CB -0.477 37.898 38.460 -0.142 0.000 0.981 81 Y HN 0.075 nan 8.280 nan 0.000 0.507 82 I N -0.639 119.895 120.570 -0.061 0.000 2.163 82 I HA -0.370 3.798 4.170 -0.003 0.000 0.243 82 I C 2.496 178.614 176.117 0.002 0.000 1.085 82 I CA 1.754 63.052 61.300 -0.002 0.000 1.347 82 I CB -0.556 37.657 38.000 0.354 0.000 1.044 82 I HN 0.155 nan 8.210 nan 0.000 0.408 83 S N 0.358 116.142 115.700 0.141 0.000 2.368 83 S HA -0.195 4.273 4.470 -0.003 0.000 0.225 83 S C 2.188 176.759 174.600 -0.050 0.000 1.030 83 S CA 1.703 59.962 58.200 0.099 0.000 0.999 83 S CB -0.382 62.941 63.200 0.204 0.000 0.844 83 S HN 0.651 nan 8.310 nan 0.000 0.459 84 S N 1.670 117.305 115.700 -0.108 0.000 2.382 84 S HA -0.137 4.332 4.470 -0.003 0.000 0.228 84 S C 1.789 176.235 174.600 -0.258 0.000 1.027 84 S CA 0.782 58.879 58.200 -0.171 0.000 0.991 84 S CB -0.438 62.668 63.200 -0.155 0.000 0.823 84 S HN 0.383 nan 8.310 nan 0.000 0.469 85 Q N 1.353 120.938 119.800 -0.359 0.000 2.230 85 Q HA 0.204 4.543 4.340 -0.003 0.000 0.202 85 Q C 2.550 178.415 176.000 -0.226 0.000 0.963 85 Q CA 1.260 56.850 55.803 -0.355 0.000 0.866 85 Q CB -0.953 27.489 28.738 -0.492 0.000 0.931 85 Q HN 0.747 nan 8.270 nan 0.000 0.452 86 A N 0.917 123.637 122.820 -0.165 0.000 1.940 86 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 86 A C 2.139 179.651 177.584 -0.120 0.000 1.176 86 A CA 1.131 53.099 52.037 -0.115 0.000 0.631 86 A CB -0.525 18.422 19.000 -0.087 0.000 0.814 86 A HN 0.290 nan 8.150 nan 0.000 0.446 87 I N -0.408 120.078 120.570 -0.141 0.000 2.206 87 I HA -0.152 4.016 4.170 -0.003 0.000 0.239 87 I C 2.225 178.226 176.117 -0.193 0.000 1.078 87 I CA 0.636 61.851 61.300 -0.142 0.000 1.367 87 I CB -0.221 37.701 38.000 -0.129 0.000 1.078 87 I HN 0.210 nan 8.210 nan 0.000 0.413 88 I N 0.773 121.171 120.570 -0.287 0.000 2.151 88 I HA -0.359 3.809 4.170 -0.003 0.000 0.243 88 I C 2.572 178.494 176.117 -0.325 0.000 1.080 88 I CA 1.826 62.848 61.300 -0.463 0.000 1.339 88 I CB -1.254 36.333 38.000 -0.689 0.000 1.039 88 I HN 0.430 nan 8.210 nan 0.000 0.409 89 Q N 0.156 119.827 119.800 -0.216 0.000 2.156 89 Q HA -0.228 4.111 4.340 -0.003 0.000 0.211 89 Q C 2.135 178.091 176.000 -0.073 0.000 0.995 89 Q CA 1.916 57.651 55.803 -0.113 0.000 0.877 89 Q CB -0.517 28.176 28.738 -0.075 0.000 0.920 89 Q HN 0.664 nan 8.270 nan 0.000 0.416 90 G N -0.085 108.665 108.800 -0.083 0.000 2.712 90 G HA2 0.064 4.023 3.960 -0.003 0.000 0.212 90 G HA3 0.064 4.023 3.960 -0.003 0.000 0.212 90 G C 0.468 175.342 174.900 -0.044 0.000 1.142 90 G CA -0.160 44.906 45.100 -0.057 0.000 0.789 90 G HN 0.076 nan 8.290 nan 0.000 0.535 91 V N 1.454 121.337 119.914 -0.053 0.000 2.485 91 V HA 0.215 4.333 4.120 -0.003 0.000 0.287 91 V C 0.816 176.948 176.094 0.062 0.000 1.022 91 V CA -0.252 62.051 62.300 0.004 0.000 1.067 91 V CB 1.181 33.001 31.823 -0.006 0.000 0.967 91 V HN 0.189 nan 8.190 nan 0.000 0.479 92 S N 5.085 120.806 115.700 0.036 0.000 2.505 92 S HA 0.365 4.834 4.470 -0.003 0.000 0.276 92 S C -0.039 174.581 174.600 0.034 0.000 1.274 92 S CA -0.523 57.690 58.200 0.021 0.000 1.053 92 S CB -0.235 62.965 63.200 -0.000 0.000 0.919 92 S HN 1.052 nan 8.310 nan 0.000 0.490 93 N N 3.775 122.485 118.700 0.017 0.000 2.902 93 N HA 0.578 5.316 4.740 -0.003 0.000 0.268 93 N C -2.735 172.744 175.510 -0.052 0.000 1.450 93 N CA -1.564 51.472 53.050 -0.025 0.000 0.819 93 N CB 0.256 38.726 38.487 -0.029 0.000 1.540 93 N HN 0.115 nan 8.380 nan 0.000 0.545 94 P HA -0.046 nan 4.420 nan 0.000 0.220 94 P C 0.365 177.637 177.300 -0.047 0.000 1.144 94 P CA 1.208 64.270 63.100 -0.063 0.000 0.800 94 P CB 0.108 31.766 31.700 -0.071 0.000 0.772 95 S N -1.726 113.941 115.700 -0.054 0.000 2.527 95 S HA 0.369 4.837 4.470 -0.003 0.000 0.222 95 S C 1.130 175.708 174.600 -0.036 0.000 0.985 95 S CA 0.692 58.868 58.200 -0.040 0.000 0.921 95 S CB -0.230 62.943 63.200 -0.044 0.000 0.772 95 S HN 0.438 nan 8.310 nan 0.000 0.529 96 G N 0.962 109.742 108.800 -0.032 0.000 2.318 96 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.367 96 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.367 96 G C -1.947 172.938 174.900 -0.026 0.000 1.260 96 G CA -0.744 44.338 45.100 -0.030 0.000 1.055 96 G HN 0.182 nan 8.290 nan 0.000 0.484 97 D N -0.687 119.689 120.400 -0.040 0.000 2.549 97 D HA 0.474 5.112 4.640 -0.003 0.000 0.270 97 D C 1.812 178.064 176.300 -0.079 0.000 1.181 97 D CA -0.103 53.870 54.000 -0.046 0.000 1.070 97 D CB 1.484 42.254 40.800 -0.049 0.000 1.154 97 D HN 0.541 nan 8.370 nan 0.000 0.602 98 L N 1.121 122.293 121.223 -0.086 0.000 2.021 98 L HA -0.236 4.102 4.340 -0.003 0.000 0.215 98 L C 1.825 178.495 176.870 -0.333 0.000 1.074 98 L CA 2.527 57.296 54.840 -0.117 0.000 0.760 98 L CB -0.658 41.366 42.059 -0.059 0.000 0.889 98 L HN 0.409 nan 8.230 nan 0.000 0.433 99 S N -2.210 113.262 115.700 -0.379 0.000 2.556 99 S HA 0.109 4.577 4.470 -0.003 0.000 0.216 99 S C 1.161 175.472 174.600 -0.482 0.000 0.970 99 S CA 0.136 57.879 58.200 -0.763 0.000 0.912 99 S CB -0.476 62.524 63.200 -0.333 0.000 0.790 99 S HN 0.635 nan 8.310 nan 0.000 0.504 100 S N -0.487 115.071 115.700 -0.237 0.000 2.855 100 S HA 0.653 5.122 4.470 -0.003 0.000 0.249 100 S C 0.745 175.332 174.600 -0.023 0.000 1.033 100 S CA -0.084 58.069 58.200 -0.079 0.000 1.038 100 S CB 0.064 63.230 63.200 -0.056 0.000 0.960 100 S HN 1.432 nan 8.310 nan 0.000 0.548 104 L N 1.630 122.790 121.223 -0.105 0.000 2.187 104 L HA 0.054 4.393 4.340 -0.003 0.000 0.213 104 L C 2.680 179.277 176.870 -0.454 0.000 1.100 104 L CA 1.400 56.090 54.840 -0.249 0.000 0.765 104 L CB -0.312 41.613 42.059 -0.223 0.000 0.904 104 L HN 0.324 nan 8.230 nan 0.000 0.437 105 G N -0.791 107.691 108.800 -0.531 0.000 2.848 105 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.208 105 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.208 105 G C 0.510 175.353 174.900 -0.095 0.000 1.152 105 G CA -0.249 44.651 45.100 -0.332 0.000 0.789 105 G HN 0.204 nan 8.290 nan 0.000 0.531 106 E N 1.145 121.288 120.200 -0.095 0.000 2.366 106 E HA 0.186 4.534 4.350 -0.003 0.000 0.266 106 E C -1.185 175.309 176.600 -0.177 0.000 1.015 106 E CA -1.903 54.392 56.400 -0.174 0.000 0.906 106 E CB 1.309 30.802 29.700 -0.344 0.000 0.979 106 E HN 0.028 nan 8.360 nan 0.000 0.443 107 P HA -0.109 nan 4.420 nan 0.000 0.214 107 P C -0.686 176.424 177.300 -0.317 0.000 1.162 107 P CA 1.613 64.672 63.100 -0.069 0.000 0.879 107 P CB 0.083 31.850 31.700 0.112 0.000 0.786 108 K N -2.557 117.372 120.400 -0.785 0.000 2.480 108 K HA 0.595 4.913 4.320 -0.003 0.000 0.258 108 K C -1.342 174.661 176.600 -0.996 0.000 0.990 108 K CA -0.806 54.870 56.287 -1.018 0.000 0.857 108 K CB 1.280 32.574 32.500 -2.010 0.000 1.384 108 K HN -0.178 nan 8.250 nan 0.000 0.446 109 F N -0.223 119.470 119.950 -0.428 0.000 2.643 109 F HA 0.374 4.899 4.527 -0.003 0.000 0.314 109 F C 0.033 175.783 175.800 -0.083 0.000 1.096 109 F CA -1.085 56.799 58.000 -0.193 0.000 0.953 109 F CB 1.828 40.748 39.000 -0.133 0.000 1.345 109 F HN 0.449 nan 8.300 nan 0.000 0.468 110 N N 0.687 119.515 118.700 0.213 0.000 2.482 110 N HA 0.121 4.859 4.740 -0.003 0.000 0.260 110 N C 1.157 176.686 175.510 0.032 0.000 1.236 110 N CA 0.083 53.222 53.050 0.150 0.000 0.938 110 N CB 1.614 40.192 38.487 0.152 0.000 1.128 110 N HN 0.623 nan 8.380 nan 0.000 0.448 111 V N -1.052 118.803 119.914 -0.098 0.000 3.026 111 V HA -0.159 3.959 4.120 -0.003 0.000 0.265 111 V C 1.118 177.169 176.094 -0.072 0.000 1.121 111 V CA 1.744 63.949 62.300 -0.159 0.000 1.142 111 V CB -0.629 30.949 31.823 -0.409 0.000 0.730 111 V HN 0.649 nan 8.190 nan 0.000 0.503 112 D N -0.168 120.218 120.400 -0.023 0.000 2.349 112 D HA 0.040 4.678 4.640 -0.003 0.000 0.214 112 D C 0.898 177.187 176.300 -0.018 0.000 1.063 112 D CA 0.561 54.556 54.000 -0.009 0.000 0.847 112 D CB -0.334 40.475 40.800 0.016 0.000 0.933 112 D HN 0.722 nan 8.370 nan 0.000 0.513 113 E N -1.091 119.097 120.200 -0.020 0.000 3.687 113 E HA -0.148 4.200 4.350 -0.003 0.000 0.319 113 E C -0.430 176.171 176.600 0.002 0.000 0.821 113 E CA 0.842 57.210 56.400 -0.053 0.000 1.195 113 E CB -2.441 27.194 29.700 -0.108 0.000 1.605 113 E HN 0.582 nan 8.360 nan 0.000 0.419 114 T N -1.873 112.719 114.554 0.062 0.000 2.918 114 T HA 0.706 5.054 4.350 -0.003 0.000 0.283 114 T C 0.532 175.340 174.700 0.180 0.000 1.001 114 T CA -0.337 61.815 62.100 0.086 0.000 1.041 114 T CB 1.909 70.808 68.868 0.053 0.000 1.028 114 T HN 0.374 nan 8.240 nan 0.000 0.511 115 A N 1.469 124.381 122.820 0.152 0.000 2.386 115 A HA 0.421 4.740 4.320 -0.003 0.000 0.248 115 A C -0.539 177.049 177.584 0.005 0.000 1.082 115 A CA -0.596 51.505 52.037 0.106 0.000 0.789 115 A CB -0.289 18.726 19.000 0.025 0.000 1.025 115 A HN 0.929 nan 8.150 nan 0.000 0.490 116 Y N 1.747 121.901 120.300 -0.244 0.000 2.367 116 Y HA 0.382 4.932 4.550 0.001 0.000 0.342 116 Y C 1.351 177.105 175.900 -0.244 0.000 0.979 116 Y CA 0.393 58.323 58.100 -0.284 0.000 1.161 116 Y CB 1.182 39.323 38.460 -0.531 0.000 1.155 116 Y HN 0.683 nan 8.280 nan 0.000 0.503 117 T N 1.148 115.311 114.554 -0.651 0.000 3.054 117 T HA 0.344 4.693 4.350 -0.003 0.000 0.255 117 T C 0.908 175.336 174.700 -0.454 0.000 1.035 117 T CA 0.176 62.023 62.100 -0.420 0.000 0.941 117 T CB -0.157 68.565 68.868 -0.242 0.000 1.026 117 T HN 0.724 nan 8.240 nan 0.000 0.533 118 G N 1.103 109.425 108.800 -0.796 0.000 2.621 118 G HA2 0.443 4.402 3.960 -0.003 0.000 0.271 118 G HA3 0.443 4.402 3.960 -0.003 0.000 0.271 118 G C -0.326 174.529 174.900 -0.075 0.000 1.236 118 G CA -0.651 44.218 45.100 -0.385 0.000 0.958 118 G HN 0.313 nan 8.290 nan 0.000 0.512 119 S N -0.136 115.609 115.700 0.076 0.000 2.549 119 S HA 0.282 4.750 4.470 -0.003 0.000 0.283 119 S C -0.684 174.125 174.600 0.348 0.000 1.320 119 S CA 0.048 58.334 58.200 0.144 0.000 1.058 119 S CB 0.214 63.466 63.200 0.086 0.000 0.882 119 S HN 0.439 nan 8.310 nan 0.000 0.498 120 W N 0.846 122.117 121.300 -0.049 0.000 3.066 120 W HA 0.427 5.085 4.660 -0.004 0.000 0.330 120 W C -0.366 175.988 176.519 -0.275 0.000 1.253 120 W CA -1.103 56.172 57.345 -0.116 0.000 1.187 120 W CB 1.500 30.898 29.460 -0.103 0.000 1.434 120 W HN 0.749 nan 8.180 nan 0.000 0.572 121 G N 3.019 111.332 108.800 -0.813 0.000 2.519 121 G HA2 0.470 4.429 3.960 -0.003 0.000 0.306 121 G HA3 0.470 4.429 3.960 -0.003 0.000 0.306 121 G C -0.623 173.863 174.900 -0.690 0.000 0.965 121 G CA -0.357 43.932 45.100 -1.351 0.000 1.291 121 G HN 0.363 nan 8.290 nan 0.000 0.450 122 R N 2.492 122.803 120.500 -0.316 0.000 2.795 122 R HA 0.745 5.084 4.340 -0.003 0.000 0.275 122 R C -2.847 173.575 176.300 0.204 0.000 0.981 122 R CA -1.777 54.353 56.100 0.051 0.000 0.917 122 R CB 1.913 32.243 30.300 0.050 0.000 1.202 122 R HN 0.250 nan 8.270 nan 0.000 0.469 123 P HA 0.177 nan 4.420 nan 0.000 0.279 123 P C -1.189 176.253 177.300 0.236 0.000 1.276 123 P CA -0.662 62.532 63.100 0.158 0.000 0.801 123 P CB 0.855 32.631 31.700 0.127 0.000 1.127 124 Q N -0.032 119.885 119.800 0.195 0.000 2.394 124 Q HA 0.287 4.625 4.340 -0.003 0.000 0.261 124 Q C 0.743 176.865 176.000 0.204 0.000 1.023 124 Q CA -0.385 55.552 55.803 0.223 0.000 0.720 124 Q CB 1.753 30.627 28.738 0.228 0.000 1.241 124 Q HN 0.294 nan 8.270 nan 0.000 0.483 125 R N 1.186 121.838 120.500 0.254 0.000 2.339 125 R HA -0.094 4.245 4.340 -0.003 0.000 0.199 125 R C 0.675 177.129 176.300 0.256 0.000 1.018 125 R CA 0.841 57.140 56.100 0.331 0.000 1.036 125 R CB 0.137 30.674 30.300 0.396 0.000 0.899 125 R HN 0.643 nan 8.270 nan 0.000 0.473 126 D N 0.267 120.782 120.400 0.192 0.000 2.194 126 D HA -0.072 4.567 4.640 -0.003 0.000 0.204 126 D C 1.815 178.173 176.300 0.096 0.000 0.964 126 D CA 1.006 55.084 54.000 0.131 0.000 0.846 126 D CB -0.590 40.336 40.800 0.210 0.000 0.962 126 D HN 0.143 nan 8.370 nan 0.000 0.490 127 G N 2.389 111.252 108.800 0.105 0.000 2.631 127 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.219 127 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.219 127 G C -0.552 174.374 174.900 0.044 0.000 1.214 127 G CA 1.427 46.570 45.100 0.072 0.000 0.785 127 G HN 0.344 nan 8.290 nan 0.000 0.596 128 P HA -0.075 nan 4.420 nan 0.000 0.216 128 P C 2.152 179.500 177.300 0.079 0.000 1.153 128 P CA 2.187 65.306 63.100 0.032 0.000 0.858 128 P CB -0.195 31.500 31.700 -0.009 0.000 0.789 129 A N -0.855 122.013 122.820 0.080 0.000 1.898 129 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 129 A C 2.200 179.769 177.584 -0.024 0.000 1.181 129 A CA 1.330 53.383 52.037 0.028 0.000 0.620 129 A CB -1.595 17.394 19.000 -0.019 0.000 0.819 129 A HN 0.111 nan 8.150 nan 0.000 0.442 130 L N -1.170 120.035 121.223 -0.030 0.000 2.093 130 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 130 L C 2.754 179.618 176.870 -0.010 0.000 1.085 130 L CA 1.596 56.405 54.840 -0.053 0.000 0.755 130 L CB -0.434 41.588 42.059 -0.060 0.000 0.904 130 L HN 0.448 nan 8.230 nan 0.000 0.435 131 R N 0.454 120.978 120.500 0.039 0.000 2.066 131 R HA -0.153 4.185 4.340 -0.003 0.000 0.232 131 R C 2.396 178.748 176.300 0.088 0.000 1.131 131 R CA 1.401 57.561 56.100 0.100 0.000 0.955 131 R CB -0.254 30.113 30.300 0.110 0.000 0.851 131 R HN 0.305 nan 8.270 nan 0.000 0.432 132 A N 0.080 122.938 122.820 0.064 0.000 1.883 132 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 132 A C 2.211 179.810 177.584 0.025 0.000 1.186 132 A CA 2.168 54.243 52.037 0.063 0.000 0.624 132 A CB -1.103 17.947 19.000 0.083 0.000 0.822 132 A HN 0.474 nan 8.150 nan 0.000 0.444 133 T N 0.206 114.755 114.554 -0.008 0.000 2.684 133 T HA -0.079 4.270 4.350 -0.003 0.000 0.267 133 T C 2.207 176.898 174.700 -0.015 0.000 1.036 133 T CA 1.790 63.868 62.100 -0.037 0.000 1.148 133 T CB -0.491 68.327 68.868 -0.084 0.000 0.863 133 T HN 0.631 nan 8.240 nan 0.000 0.436 134 A N 1.200 124.018 122.820 -0.004 0.000 1.902 134 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 134 A C 2.344 179.963 177.584 0.058 0.000 1.181 134 A CA 1.561 53.597 52.037 -0.001 0.000 0.623 134 A CB -0.603 18.368 19.000 -0.049 0.000 0.818 134 A HN 0.465 nan 8.150 nan 0.000 0.443 135 M N -0.983 118.674 119.600 0.094 0.000 2.156 135 M HA -0.004 4.474 4.480 -0.003 0.000 0.264 135 M C 2.099 178.392 176.300 -0.013 0.000 1.067 135 M CA 1.228 56.604 55.300 0.126 0.000 1.131 135 M CB -0.474 32.209 32.600 0.137 0.000 1.368 135 M HN 0.367 nan 8.290 nan 0.000 0.416 136 I N 0.229 120.711 120.570 -0.147 0.000 2.264 136 I HA -0.219 3.950 4.170 -0.003 0.000 0.248 136 I C 2.580 178.563 176.117 -0.223 0.000 1.111 136 I CA 1.417 62.461 61.300 -0.427 0.000 1.382 136 I CB -0.871 36.969 38.000 -0.266 0.000 1.060 136 I HN 0.360 nan 8.210 nan 0.000 0.418 137 G N 0.570 109.358 108.800 -0.019 0.000 2.433 137 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.216 137 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.216 137 G C 1.581 176.599 174.900 0.198 0.000 1.186 137 G CA 0.561 45.718 45.100 0.094 0.000 0.779 137 G HN 0.300 nan 8.290 nan 0.000 0.543 138 F N 2.519 122.501 119.950 0.053 0.000 2.134 138 F HA 0.028 4.554 4.527 -0.003 0.000 0.299 138 F C 2.628 178.569 175.800 0.235 0.000 1.097 138 F CA 1.425 59.496 58.000 0.118 0.000 1.264 138 F CB -0.640 38.368 39.000 0.014 0.000 1.001 138 F HN 0.123 nan 8.300 nan 0.000 0.479 139 G N -0.531 108.297 108.800 0.048 0.000 2.440 139 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.218 139 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.218 139 G C 1.500 176.531 174.900 0.219 0.000 1.154 139 G CA 0.956 46.095 45.100 0.065 0.000 0.767 139 G HN 0.468 nan 8.290 nan 0.000 0.552 140 Q N -1.184 118.705 119.800 0.149 0.000 2.050 140 Q HA -0.142 4.197 4.340 -0.003 0.000 0.202 140 Q C 2.217 178.335 176.000 0.197 0.000 0.980 140 Q CA 1.389 57.324 55.803 0.220 0.000 0.840 140 Q CB -0.304 28.539 28.738 0.175 0.000 0.898 140 Q HN 0.661 nan 8.270 nan 0.000 0.424 141 W N 1.555 122.880 121.300 0.042 0.000 2.317 141 W HA -0.252 4.407 4.660 -0.003 0.000 0.318 141 W C 1.649 178.189 176.519 0.034 0.000 1.227 141 W CA 1.611 58.988 57.345 0.054 0.000 1.269 141 W CB -0.300 29.242 29.460 0.137 0.000 1.155 141 W HN 0.051 nan 8.180 nan 0.000 0.484 142 L N 0.040 121.383 121.223 0.200 0.000 2.013 142 L HA -0.314 4.025 4.340 -0.003 0.000 0.212 142 L C 2.590 179.477 176.870 0.029 0.000 1.073 142 L CA 1.663 56.587 54.840 0.140 0.000 0.753 142 L CB -1.255 40.886 42.059 0.136 0.000 0.890 142 L HN 0.105 nan 8.230 nan 0.000 0.432 143 L N -0.519 120.737 121.223 0.055 0.000 2.042 143 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 143 L C 2.243 179.052 176.870 -0.101 0.000 1.076 143 L CA 1.198 56.041 54.840 0.004 0.000 0.749 143 L CB -0.599 41.495 42.059 0.058 0.000 0.893 143 L HN 0.299 nan 8.230 nan 0.000 0.432 144 D N -0.381 119.927 120.400 -0.152 0.000 2.219 144 D HA -0.133 4.506 4.640 -0.003 0.000 0.205 144 D C 1.489 177.587 176.300 -0.337 0.000 0.970 144 D CA 1.020 54.889 54.000 -0.219 0.000 0.851 144 D CB -0.177 40.499 40.800 -0.206 0.000 0.943 144 D HN 0.360 nan 8.370 nan 0.000 0.488 145 N N -0.317 118.084 118.700 -0.498 0.000 2.235 145 N HA 0.115 4.853 4.740 -0.003 0.000 0.209 145 N C 0.699 175.876 175.510 -0.555 0.000 1.122 145 N CA 0.334 53.044 53.050 -0.567 0.000 0.845 145 N CB 1.332 39.217 38.487 -1.003 0.000 1.004 145 N HN 0.094 nan 8.380 nan 0.000 0.499 146 G N 1.209 109.761 108.800 -0.413 0.000 2.198 146 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.257 146 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.257 146 G C -0.397 174.231 174.900 -0.453 0.000 1.042 146 G CA -0.072 44.793 45.100 -0.392 0.000 0.791 146 G HN 0.442 nan 8.290 nan 0.000 0.502 147 Y N 0.644 120.912 120.300 -0.053 0.000 2.724 147 Y HA 0.345 4.893 4.550 -0.002 0.000 0.370 147 Y C 2.169 178.095 175.900 0.042 0.000 0.978 147 Y CA 0.145 58.265 58.100 0.033 0.000 1.443 147 Y CB -0.067 38.458 38.460 0.110 0.000 1.386 147 Y HN 0.181 nan 8.280 nan 0.000 0.557 148 T N -1.710 112.892 114.554 0.080 0.000 2.685 148 T HA -0.260 4.088 4.350 -0.003 0.000 0.268 148 T C 2.203 176.954 174.700 0.086 0.000 1.034 148 T CA 2.127 64.259 62.100 0.054 0.000 1.149 148 T CB -0.061 68.803 68.868 -0.006 0.000 0.860 148 T HN 0.427 nan 8.240 nan 0.000 0.449 149 S N 0.813 116.574 115.700 0.102 0.000 2.356 149 S HA -0.014 4.455 4.470 -0.003 0.000 0.223 149 S C 2.575 177.239 174.600 0.107 0.000 1.032 149 S CA 0.980 59.235 58.200 0.091 0.000 1.005 149 S CB -0.559 62.694 63.200 0.089 0.000 0.867 149 S HN 0.622 nan 8.310 nan 0.000 0.449 150 A N 1.443 124.362 122.820 0.165 0.000 1.902 150 A HA 0.070 4.388 4.320 -0.003 0.000 0.217 150 A C 2.338 180.035 177.584 0.189 0.000 1.181 150 A CA 1.832 53.963 52.037 0.155 0.000 0.623 150 A CB -1.145 18.049 19.000 0.324 0.000 0.818 150 A HN 0.527 nan 8.150 nan 0.000 0.443 151 A N -0.950 122.011 122.820 0.235 0.000 1.858 151 A HA -0.098 4.220 4.320 -0.003 0.000 0.216 151 A C 2.336 180.097 177.584 0.295 0.000 1.190 151 A CA 2.399 54.624 52.037 0.314 0.000 0.617 151 A CB -1.317 17.849 19.000 0.277 0.000 0.827 151 A HN 0.441 nan 8.150 nan 0.000 0.443 152 T N -0.297 114.356 114.554 0.165 0.000 2.812 152 T HA -0.073 4.275 4.350 -0.003 0.000 0.264 152 T C 1.716 176.537 174.700 0.201 0.000 1.042 152 T CA 1.712 63.897 62.100 0.141 0.000 1.140 152 T CB -0.153 68.743 68.868 0.046 0.000 0.870 152 T HN 0.658 nan 8.240 nan 0.000 0.445 153 E N -0.262 120.014 120.200 0.127 0.000 2.276 153 E HA 0.231 4.580 4.350 -0.003 0.000 0.193 153 E C 1.733 178.351 176.600 0.029 0.000 0.983 153 E CA 0.266 56.710 56.400 0.074 0.000 0.861 153 E CB 0.232 29.945 29.700 0.021 0.000 0.817 153 E HN 0.443 nan 8.360 nan 0.000 0.485 154 I N -0.500 120.081 120.570 0.017 0.000 3.196 154 I HA -0.088 4.080 4.170 -0.003 0.000 0.248 154 I C 2.030 178.197 176.117 0.084 0.000 1.105 154 I CA 0.198 61.468 61.300 -0.050 0.000 1.482 154 I CB -0.081 37.743 38.000 -0.294 0.000 1.400 154 I HN -0.098 nan 8.210 nan 0.000 0.464 155 V N 1.233 121.279 119.914 0.220 0.000 2.237 155 V HA -0.320 3.798 4.120 -0.003 0.000 0.245 155 V C 2.171 178.521 176.094 0.426 0.000 1.046 155 V CA 2.203 64.705 62.300 0.337 0.000 1.007 155 V CB -1.042 31.030 31.823 0.416 0.000 0.638 155 V HN 0.660 nan 8.190 nan 0.000 0.445 156 W N 2.515 124.048 121.300 0.387 0.000 2.298 156 W HA -0.223 4.436 4.660 -0.002 0.000 0.328 156 W C -0.387 176.264 176.519 0.219 0.000 1.259 156 W CA 2.473 60.036 57.345 0.363 0.000 1.251 156 W CB -1.715 27.820 29.460 0.124 0.000 1.161 156 W HN 0.333 nan 8.180 nan 0.000 0.466 157 P HA -0.198 nan 4.420 nan 0.000 0.218 157 P C 1.936 179.091 177.300 -0.243 0.000 1.148 157 P CA 1.980 64.848 63.100 -0.388 0.000 0.822 157 P CB -0.447 31.154 31.700 -0.164 0.000 0.784 158 L N -1.386 119.784 121.223 -0.088 0.000 2.027 158 L HA -0.127 4.212 4.340 -0.003 0.000 0.206 158 L C 2.438 179.293 176.870 -0.025 0.000 1.074 158 L CA 1.259 56.078 54.840 -0.037 0.000 0.745 158 L CB -1.119 40.946 42.059 0.010 0.000 0.898 158 L HN -0.158 nan 8.230 nan 0.000 0.433 159 V N -0.115 119.812 119.914 0.021 0.000 2.295 159 V HA -0.319 3.800 4.120 -0.003 0.000 0.246 159 V C 2.642 178.725 176.094 -0.019 0.000 1.049 159 V CA 1.927 64.277 62.300 0.084 0.000 1.024 159 V CB -0.691 31.300 31.823 0.281 0.000 0.648 159 V HN 0.448 nan 8.190 nan 0.000 0.447 160 R N 0.220 120.501 120.500 -0.365 0.000 2.139 160 R HA -0.219 4.119 4.340 -0.003 0.000 0.243 160 R C 2.174 178.416 176.300 -0.096 0.000 1.145 160 R CA 1.973 57.824 56.100 -0.414 0.000 0.976 160 R CB -0.248 29.498 30.300 -0.923 0.000 0.866 160 R HN 0.556 nan 8.270 nan 0.000 0.449 161 N N 0.682 119.338 118.700 -0.072 0.000 2.106 161 N HA -0.139 4.600 4.740 -0.003 0.000 0.188 161 N C 1.174 176.783 175.510 0.166 0.000 1.029 161 N CA 1.444 54.524 53.050 0.049 0.000 0.848 161 N CB -0.388 38.161 38.487 0.104 0.000 1.007 161 N HN 0.268 nan 8.380 nan 0.000 0.423 162 D N 0.904 121.393 120.400 0.149 0.000 2.117 162 D HA -0.047 4.591 4.640 -0.003 0.000 0.198 162 D C 2.163 178.626 176.300 0.272 0.000 0.982 162 D CA 0.416 54.537 54.000 0.202 0.000 0.828 162 D CB -0.155 40.722 40.800 0.128 0.000 0.967 162 D HN 0.223 nan 8.370 nan 0.000 0.464 163 L N 0.701 122.083 121.223 0.264 0.000 2.083 163 L HA -0.145 4.194 4.340 -0.003 0.000 0.209 163 L C 2.504 179.639 176.870 0.442 0.000 1.083 163 L CA 0.760 55.819 54.840 0.365 0.000 0.752 163 L CB -0.323 41.978 42.059 0.404 0.000 0.899 163 L HN -0.065 nan 8.230 nan 0.000 0.433 164 S N -1.133 114.719 115.700 0.253 0.000 2.383 164 S HA -0.217 4.252 4.470 -0.003 0.000 0.227 164 S C 1.837 176.433 174.600 -0.007 0.000 1.026 164 S CA 1.114 59.166 58.200 -0.246 0.000 0.981 164 S CB -0.346 62.339 63.200 -0.859 0.000 0.818 164 S HN 0.411 nan 8.310 nan 0.000 0.472 165 Y N 2.446 122.855 120.300 0.182 0.000 2.145 165 Y HA -0.165 4.383 4.550 -0.003 0.000 0.286 165 Y C 2.202 178.291 175.900 0.316 0.000 1.145 165 Y CA 1.222 59.542 58.100 0.365 0.000 1.148 165 Y CB -0.609 38.083 38.460 0.386 0.000 0.981 165 Y HN 0.008 nan 8.280 nan 0.000 0.507 166 V N 0.658 120.825 119.914 0.422 0.000 2.255 166 V HA -0.381 3.738 4.120 -0.003 0.000 0.247 166 V C 2.697 178.990 176.094 0.332 0.000 1.051 166 V CA 2.130 64.649 62.300 0.365 0.000 1.018 166 V CB -1.714 30.302 31.823 0.322 0.000 0.641 166 V HN 0.571 nan 8.190 nan 0.000 0.445 167 A N -1.187 121.824 122.820 0.319 0.000 1.978 167 A HA -0.307 4.011 4.320 -0.003 0.000 0.220 167 A C 2.246 179.955 177.584 0.208 0.000 1.170 167 A CA 2.215 54.471 52.037 0.365 0.000 0.636 167 A CB -0.485 18.779 19.000 0.441 0.000 0.810 167 A HN 0.643 nan 8.150 nan 0.000 0.448 168 Q N -2.284 117.465 119.800 -0.084 0.000 2.123 168 Q HA -0.086 4.252 4.340 -0.003 0.000 0.196 168 Q C 0.679 176.322 176.000 -0.596 0.000 0.958 168 Q CA 1.277 56.815 55.803 -0.443 0.000 0.841 168 Q CB 0.044 28.329 28.738 -0.755 0.000 0.915 168 Q HN 0.768 nan 8.270 nan 0.000 0.455 169 Y N -0.913 119.248 120.300 -0.231 0.000 2.557 169 Y HA 0.037 4.586 4.550 -0.002 0.000 0.247 169 Y C 1.308 177.103 175.900 -0.175 0.000 1.164 169 Y CA -0.942 56.987 58.100 -0.285 0.000 1.218 169 Y CB -0.288 37.905 38.460 -0.444 0.000 1.210 169 Y HN 0.320 nan 8.280 nan 0.000 0.529 170 W N 0.726 122.069 121.300 0.071 0.000 2.304 170 W HA -0.301 4.358 4.660 -0.002 0.000 0.315 170 W C 0.875 177.452 176.519 0.096 0.000 1.233 170 W CA 1.651 59.063 57.345 0.111 0.000 1.261 170 W CB -1.007 28.523 29.460 0.117 0.000 1.150 170 W HN 0.197 nan 8.180 nan 0.000 0.494 171 N N 1.233 119.358 118.700 -0.959 0.000 2.471 171 N HA -0.067 4.671 4.740 -0.003 0.000 0.205 171 N C -0.050 175.192 175.510 -0.446 0.000 1.251 171 N CA 0.326 52.745 53.050 -1.052 0.000 0.843 171 N CB 0.022 37.440 38.487 -1.782 0.000 1.044 171 N HN 0.186 nan 8.380 nan 0.000 0.461 172 Q N 0.417 120.105 119.800 -0.187 0.000 2.394 172 Q HA 0.186 4.525 4.340 -0.003 0.000 0.273 172 Q C 0.072 176.077 176.000 0.008 0.000 1.089 172 Q CA -0.508 55.247 55.803 -0.080 0.000 0.812 172 Q CB 1.910 30.634 28.738 -0.023 0.000 1.353 172 Q HN 0.206 nan 8.270 nan 0.000 0.438 173 T N -1.447 113.107 114.554 0.000 0.000 2.748 173 T HA 0.679 5.027 4.350 -0.003 0.000 0.304 173 T C 0.530 175.247 174.700 0.029 0.000 1.041 173 T CA 0.200 62.315 62.100 0.025 0.000 1.033 173 T CB 1.010 69.868 68.868 -0.015 0.000 0.995 173 T HN 0.743 nan 8.240 nan 0.000 0.536 174 G N -0.514 108.291 108.800 0.010 0.000 2.428 174 G HA2 0.457 4.416 3.960 -0.003 0.000 0.304 174 G HA3 0.457 4.416 3.960 -0.003 0.000 0.304 174 G C -1.984 172.883 174.900 -0.055 0.000 1.303 174 G CA -1.130 43.997 45.100 0.045 0.000 0.825 174 G HN 0.673 nan 8.290 nan 0.000 0.484 175 Y N 1.563 121.915 120.300 0.087 0.000 2.307 175 Y HA 0.391 4.940 4.550 -0.002 0.000 0.324 175 Y C 1.121 177.075 175.900 0.089 0.000 1.238 175 Y CA -0.165 57.979 58.100 0.073 0.000 1.280 175 Y CB 0.969 39.457 38.460 0.047 0.000 1.248 175 Y HN 0.633 nan 8.280 nan 0.000 0.508 176 D N 1.693 122.210 120.400 0.195 0.000 2.398 176 D HA -0.018 4.620 4.640 -0.003 0.000 0.247 176 D C 1.215 177.551 176.300 0.061 0.000 1.227 176 D CA -0.367 53.693 54.000 0.100 0.000 0.980 176 D CB 0.743 41.567 40.800 0.039 0.000 1.106 176 D HN 0.725 nan 8.370 nan 0.000 0.493 177 L N -2.383 118.755 121.223 -0.141 0.000 2.265 177 L HA 0.038 4.376 4.340 -0.003 0.000 0.215 177 L C 1.447 178.248 176.870 -0.116 0.000 1.117 177 L CA 0.524 55.212 54.840 -0.254 0.000 0.782 177 L CB -0.651 40.970 42.059 -0.730 0.000 0.914 177 L HN 0.380 nan 8.230 nan 0.000 0.441 178 W N 0.858 122.182 121.300 0.040 0.000 3.290 178 W HA 0.221 4.879 4.660 -0.003 0.000 0.287 178 W C 0.393 176.919 176.519 0.012 0.000 1.288 178 W CA -0.420 56.933 57.345 0.012 0.000 1.725 178 W CB -0.031 29.426 29.460 -0.004 0.000 1.103 178 W HN 0.222 nan 8.180 nan 0.000 0.670 179 E N 0.131 120.468 120.200 0.227 0.000 2.476 179 E HA -0.283 4.065 4.350 -0.003 0.000 0.251 179 E C 0.178 176.816 176.600 0.063 0.000 1.130 179 E CA 1.048 57.511 56.400 0.105 0.000 0.736 179 E CB -1.786 27.902 29.700 -0.019 0.000 1.298 179 E HN 0.612 nan 8.360 nan 0.000 0.400 180 E N -0.863 119.472 120.200 0.224 0.000 2.505 180 E HA 0.122 4.470 4.350 -0.003 0.000 0.212 180 E C -0.088 176.654 176.600 0.237 0.000 0.825 180 E CA 0.109 56.624 56.400 0.192 0.000 1.333 180 E CB 1.134 30.903 29.700 0.115 0.000 1.319 180 E HN 0.025 nan 8.360 nan 0.000 0.658 181 V N 2.743 122.756 119.914 0.166 0.000 2.370 181 V HA 0.168 4.287 4.120 -0.003 0.000 0.283 181 V C -0.304 175.652 176.094 -0.231 0.000 1.023 181 V CA -0.746 61.551 62.300 -0.004 0.000 0.857 181 V CB 1.204 33.019 31.823 -0.014 0.000 0.985 181 V HN 0.198 nan 8.190 nan 0.000 0.443 182 N N 3.855 122.285 118.700 -0.449 0.000 2.439 182 N HA 0.528 5.266 4.740 -0.003 0.000 0.243 182 N C 0.246 175.598 175.510 -0.263 0.000 1.088 182 N CA 0.505 53.123 53.050 -0.720 0.000 0.940 182 N CB 0.873 38.890 38.487 -0.784 0.000 1.180 182 N HN 0.924 nan 8.380 nan 0.000 0.505 183 G N 1.249 109.964 108.800 -0.142 0.000 2.637 183 G HA2 0.135 4.094 3.960 -0.003 0.000 0.112 183 G HA3 0.135 4.094 3.960 -0.003 0.000 0.112 183 G C -1.692 173.285 174.900 0.127 0.000 1.181 183 G CA -0.281 44.830 45.100 0.019 0.000 1.150 183 G HN 0.381 nan 8.290 nan 0.000 0.561 184 S N -0.334 115.529 115.700 0.270 0.000 2.605 184 S HA 0.719 5.187 4.470 -0.003 0.000 0.308 184 S C -0.923 173.999 174.600 0.536 0.000 1.113 184 S CA -0.186 58.288 58.200 0.456 0.000 1.049 184 S CB 1.368 64.944 63.200 0.627 0.000 1.001 184 S HN 0.830 nan 8.310 nan 0.000 0.480 185 S N 3.331 119.283 115.700 0.419 0.000 2.482 185 S HA 0.499 4.967 4.470 -0.003 0.000 0.303 185 S C 0.534 175.110 174.600 -0.040 0.000 1.091 185 S CA -0.696 57.656 58.200 0.254 0.000 1.057 185 S CB 0.682 63.978 63.200 0.160 0.000 1.031 185 S HN 0.718 nan 8.310 nan 0.000 0.485 186 F N 4.884 124.542 119.950 -0.487 0.000 2.043 186 F HA -0.120 4.405 4.527 -0.003 0.000 0.297 186 F C 1.640 177.180 175.800 -0.433 0.000 1.121 186 F CA 2.160 59.576 58.000 -0.972 0.000 1.199 186 F CB -0.573 37.981 39.000 -0.744 0.000 0.968 186 F HN 0.805 nan 8.300 nan 0.000 0.478 187 F N 1.267 121.062 119.950 -0.258 0.000 2.063 187 F HA -0.324 4.201 4.527 -0.003 0.000 0.298 187 F C 2.396 178.027 175.800 -0.281 0.000 1.109 187 F CA 2.802 60.655 58.000 -0.244 0.000 1.212 187 F CB -1.153 37.778 39.000 -0.115 0.000 0.973 187 F HN 0.036 nan 8.300 nan 0.000 0.480 188 T N 1.960 116.464 114.554 -0.083 0.000 2.635 188 T HA -0.214 4.135 4.350 -0.003 0.000 0.267 188 T C 2.065 176.649 174.700 -0.194 0.000 1.040 188 T CA 1.896 63.939 62.100 -0.095 0.000 1.156 188 T CB -0.457 68.486 68.868 0.125 0.000 0.863 188 T HN 0.211 nan 8.240 nan 0.000 0.430 189 I N 1.754 122.200 120.570 -0.207 0.000 2.226 189 I HA -0.132 4.037 4.170 -0.003 0.000 0.245 189 I C 2.961 178.886 176.117 -0.319 0.000 1.100 189 I CA 1.225 62.429 61.300 -0.159 0.000 1.374 189 I CB -1.694 36.267 38.000 -0.065 0.000 1.057 189 I HN 0.207 nan 8.210 nan 0.000 0.413 190 A N 1.319 123.765 122.820 -0.622 0.000 1.858 190 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 190 A C 2.444 179.773 177.584 -0.426 0.000 1.190 190 A CA 2.570 54.255 52.037 -0.587 0.000 0.617 190 A CB -1.141 17.314 19.000 -0.909 0.000 0.827 190 A HN 0.357 nan 8.150 nan 0.000 0.443 191 V N -2.335 117.258 119.914 -0.535 0.000 2.515 191 V HA -0.255 3.864 4.120 -0.003 0.000 0.250 191 V C 2.075 177.977 176.094 -0.319 0.000 1.058 191 V CA 2.242 64.254 62.300 -0.481 0.000 1.064 191 V CB -1.098 30.341 31.823 -0.639 0.000 0.675 191 V HN 0.604 nan 8.190 nan 0.000 0.461 192 Q N -0.389 119.279 119.800 -0.220 0.000 2.079 192 Q HA -0.183 4.156 4.340 -0.003 0.000 0.200 192 Q C 2.373 178.309 176.000 -0.108 0.000 0.974 192 Q CA 1.866 57.618 55.803 -0.084 0.000 0.840 192 Q CB -0.432 28.329 28.738 0.039 0.000 0.898 192 Q HN 0.889 nan 8.270 nan 0.000 0.430 193 H N 1.021 119.963 119.070 -0.214 0.000 2.319 193 H HA -0.145 4.409 4.556 -0.003 0.000 0.299 193 H C 2.242 177.417 175.328 -0.255 0.000 1.092 193 H CA 1.731 57.662 56.048 -0.195 0.000 1.302 193 H CB 0.115 29.786 29.762 -0.152 0.000 1.373 193 H HN 0.106 nan 8.280 nan 0.000 0.497 194 R N 0.631 120.781 120.500 -0.582 0.000 2.080 194 R HA -0.151 4.187 4.340 -0.003 0.000 0.236 194 R C 2.536 178.486 176.300 -0.584 0.000 1.137 194 R CA 1.619 57.104 56.100 -1.026 0.000 0.943 194 R CB -0.515 29.072 30.300 -1.188 0.000 0.846 194 R HN 0.362 nan 8.270 nan 0.000 0.431 195 A N 1.309 123.917 122.820 -0.355 0.000 1.917 195 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 195 A C 2.306 179.840 177.584 -0.083 0.000 1.182 195 A CA 1.580 53.518 52.037 -0.165 0.000 0.633 195 A CB -0.618 18.333 19.000 -0.081 0.000 0.819 195 A HN 0.397 nan 8.150 nan 0.000 0.448 196 L N -0.701 120.459 121.223 -0.106 0.000 2.093 196 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 196 L C 2.535 179.365 176.870 -0.066 0.000 1.085 196 L CA 1.017 55.825 54.840 -0.054 0.000 0.755 196 L CB -0.650 41.383 42.059 -0.044 0.000 0.904 196 L HN 0.260 nan 8.230 nan 0.000 0.435 197 V N 0.831 120.671 119.914 -0.124 0.000 2.261 197 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 197 V C 2.475 178.616 176.094 0.078 0.000 1.047 197 V CA 2.240 64.537 62.300 -0.005 0.000 1.015 197 V CB -0.703 31.177 31.823 0.094 0.000 0.642 197 V HN 0.635 nan 8.190 nan 0.000 0.446 198 E N 0.793 121.052 120.200 0.098 0.000 2.274 198 E HA -0.057 4.292 4.350 -0.003 0.000 0.194 198 E C 2.223 178.906 176.600 0.138 0.000 0.996 198 E CA 1.149 57.633 56.400 0.140 0.000 0.840 198 E CB -0.592 29.201 29.700 0.155 0.000 0.772 198 E HN 0.505 nan 8.360 nan 0.000 0.491 199 G N 1.447 110.314 108.800 0.112 0.000 2.418 199 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.217 199 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.217 199 G C 1.728 176.715 174.900 0.145 0.000 1.158 199 G CA 0.895 46.113 45.100 0.196 0.000 0.771 199 G HN 0.357 nan 8.290 nan 0.000 0.545 200 S N 0.622 116.339 115.700 0.029 0.000 2.368 200 S HA 0.025 4.494 4.470 -0.003 0.000 0.225 200 S C 2.728 177.289 174.600 -0.065 0.000 1.030 200 S CA 1.649 59.812 58.200 -0.063 0.000 0.999 200 S CB -0.449 62.706 63.200 -0.075 0.000 0.844 200 S HN 0.545 nan 8.310 nan 0.000 0.459 201 A N 0.431 123.255 122.820 0.007 0.000 1.898 201 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 201 A C 1.949 179.535 177.584 0.003 0.000 1.181 201 A CA 1.493 53.532 52.037 0.004 0.000 0.620 201 A CB -1.017 18.015 19.000 0.054 0.000 0.819 201 A HN 0.636 nan 8.150 nan 0.000 0.442 202 F N 1.113 121.016 119.950 -0.077 0.000 2.102 202 F HA -0.097 4.428 4.527 -0.003 0.000 0.298 202 F C 2.553 178.167 175.800 -0.310 0.000 1.105 202 F CA 1.094 59.037 58.000 -0.095 0.000 1.239 202 F CB -0.618 38.403 39.000 0.035 0.000 0.991 202 F HN 0.251 nan 8.300 nan 0.000 0.474 203 A N -0.572 121.895 122.820 -0.587 0.000 1.883 203 A HA -0.225 4.094 4.320 -0.003 0.000 0.217 203 A C 2.214 179.330 177.584 -0.780 0.000 1.186 203 A CA 2.479 53.823 52.037 -1.155 0.000 0.624 203 A CB -1.498 16.983 19.000 -0.865 0.000 0.822 203 A HN 0.447 nan 8.150 nan 0.000 0.444 204 T N 0.169 114.449 114.554 -0.457 0.000 2.788 204 T HA 0.011 4.359 4.350 -0.003 0.000 0.268 204 T C 2.158 176.660 174.700 -0.330 0.000 1.044 204 T CA 1.437 63.342 62.100 -0.326 0.000 1.139 204 T CB -0.399 68.349 68.868 -0.200 0.000 0.867 204 T HN 0.612 nan 8.240 nan 0.000 0.454 205 A N 1.342 123.948 122.820 -0.357 0.000 1.972 205 A HA -0.020 4.298 4.320 -0.003 0.000 0.219 205 A C 2.458 179.817 177.584 -0.374 0.000 1.169 205 A CA 1.582 53.438 52.037 -0.301 0.000 0.635 205 A CB -0.727 18.148 19.000 -0.209 0.000 0.810 205 A HN 0.526 nan 8.150 nan 0.000 0.446 206 V N -3.799 115.763 119.914 -0.585 0.000 3.623 206 V HA 0.507 4.625 4.120 -0.003 0.000 0.271 206 V C 1.241 177.102 176.094 -0.387 0.000 1.248 206 V CA 0.798 62.790 62.300 -0.514 0.000 1.156 206 V CB -0.800 30.595 31.823 -0.712 0.000 0.870 206 V HN 1.527 nan 8.190 nan 0.000 0.453 207 G N -0.146 108.438 108.800 -0.361 0.000 2.132 207 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.228 207 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.228 207 G C 0.163 174.915 174.900 -0.248 0.000 1.000 207 G CA 0.591 45.543 45.100 -0.247 0.000 0.693 207 G HN 1.070 nan 8.290 nan 0.000 0.515 208 S N -1.226 114.239 115.700 -0.391 0.000 2.788 208 S HA 0.940 5.408 4.470 -0.003 0.000 0.291 208 S C 0.349 174.769 174.600 -0.300 0.000 1.061 208 S CA 0.976 59.000 58.200 -0.294 0.000 0.923 208 S CB 1.701 64.715 63.200 -0.310 0.000 1.339 208 S HN 1.898 nan 8.310 nan 0.000 0.591 209 S N -1.148 114.432 115.700 -0.199 0.000 2.625 209 S HA 0.585 5.053 4.470 -0.003 0.000 0.271 209 S C -1.313 173.145 174.600 -0.237 0.000 1.161 209 S CA -0.719 57.352 58.200 -0.215 0.000 0.820 209 S CB 0.976 64.097 63.200 -0.131 0.000 1.137 209 S HN 0.929 nan 8.310 nan 0.000 0.470 210 C N 2.836 121.899 119.300 -0.395 0.000 3.418 210 C HA 0.609 5.067 4.460 -0.003 0.000 0.238 210 C C 1.775 176.331 174.990 -0.722 0.000 1.205 210 C CA 0.173 58.672 59.018 -0.864 0.000 1.376 210 C CB -0.998 26.377 27.740 -0.608 0.000 1.826 210 C HN 1.098 nan 8.230 nan 0.000 0.513 211 S N 1.931 117.340 115.700 -0.485 0.000 2.383 211 S HA -0.218 4.251 4.470 -0.003 0.000 0.229 211 S C 1.488 176.058 174.600 -0.051 0.000 1.030 211 S CA 1.750 59.871 58.200 -0.132 0.000 1.002 211 S CB -0.527 62.711 63.200 0.064 0.000 0.829 211 S HN 1.023 nan 8.310 nan 0.000 0.467 212 W N 0.779 122.109 121.300 0.049 0.000 2.425 212 W HA 0.174 4.833 4.660 -0.002 0.000 0.277 212 W C 2.013 178.567 176.519 0.058 0.000 1.231 212 W CA 0.118 57.492 57.345 0.047 0.000 1.248 212 W CB -1.196 28.280 29.460 0.026 0.000 1.117 212 W HN 0.267 nan 8.180 nan 0.000 0.568 213 C N 1.410 120.505 119.300 -0.343 0.000 2.489 213 C HA -0.163 4.295 4.460 -0.003 0.000 0.279 213 C C 2.446 177.391 174.990 -0.074 0.000 1.266 213 C CA 1.392 60.308 59.018 -0.170 0.000 1.707 213 C CB -1.110 26.489 27.740 -0.234 0.000 2.059 213 C HN 0.327 nan 8.230 nan 0.000 0.481 214 D N 1.343 121.685 120.400 -0.098 0.000 2.117 214 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 214 D C 2.350 178.656 176.300 0.009 0.000 0.987 214 D CA 2.064 56.039 54.000 -0.041 0.000 0.829 214 D CB -0.573 40.194 40.800 -0.054 0.000 0.961 214 D HN 0.620 nan 8.370 nan 0.000 0.460 215 S N -0.173 115.551 115.700 0.040 0.000 2.414 215 S HA -0.085 4.383 4.470 -0.003 0.000 0.227 215 S C 1.714 176.365 174.600 0.085 0.000 1.022 215 S CA 0.613 58.857 58.200 0.074 0.000 0.958 215 S CB 0.022 63.285 63.200 0.104 0.000 0.797 215 S HN 0.074 nan 8.310 nan 0.000 0.493 216 Q N 0.906 120.758 119.800 0.086 0.000 2.339 216 Q HA 0.385 4.724 4.340 -0.003 0.000 0.205 216 Q C 2.499 178.443 176.000 -0.093 0.000 0.925 216 Q CA 1.015 56.840 55.803 0.037 0.000 0.898 216 Q CB -0.764 28.048 28.738 0.124 0.000 1.013 216 Q HN 0.650 nan 8.270 nan 0.000 0.504 217 A N 2.438 125.242 122.820 -0.026 0.000 1.873 217 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 217 A C -0.430 177.225 177.584 0.118 0.000 1.193 217 A CA 1.560 53.623 52.037 0.043 0.000 0.629 217 A CB -1.608 17.397 19.000 0.009 0.000 0.826 217 A HN 0.247 nan 8.150 nan 0.000 0.447 218 P HA -0.155 nan 4.420 nan 0.000 0.216 218 P C 1.408 178.704 177.300 -0.006 0.000 1.150 218 P CA 1.177 64.310 63.100 0.055 0.000 0.837 218 P CB -0.073 31.659 31.700 0.054 0.000 0.786 219 Q N -0.838 118.928 119.800 -0.057 0.000 2.123 219 Q HA -0.009 4.329 4.340 -0.003 0.000 0.199 219 Q C 2.280 178.087 176.000 -0.322 0.000 0.966 219 Q CA 1.048 56.794 55.803 -0.095 0.000 0.845 219 Q CB -0.701 28.050 28.738 0.022 0.000 0.907 219 Q HN 0.371 nan 8.270 nan 0.000 0.439 220 I N 0.407 120.641 120.570 -0.559 0.000 2.252 220 I HA -0.265 3.904 4.170 -0.003 0.000 0.245 220 I C 2.249 178.259 176.117 -0.179 0.000 1.102 220 I CA 0.604 61.558 61.300 -0.576 0.000 1.385 220 I CB -0.271 37.447 38.000 -0.469 0.000 1.064 220 I HN 0.141 nan 8.210 nan 0.000 0.414 221 L N 0.416 121.525 121.223 -0.189 0.000 2.046 221 L HA -0.240 4.099 4.340 -0.003 0.000 0.208 221 L C 2.615 179.469 176.870 -0.027 0.000 1.077 221 L CA 1.710 56.398 54.840 -0.253 0.000 0.747 221 L CB -0.681 41.153 42.059 -0.375 0.000 0.896 221 L HN 0.350 nan 8.230 nan 0.000 0.432 222 c N -1.125 117.491 118.600 0.026 0.000 2.413 222 c HA -0.263 4.306 4.570 -0.003 0.000 0.277 222 c C 2.755 176.975 174.090 0.217 0.000 1.228 222 c CA 1.232 57.628 56.329 0.112 0.000 1.731 222 c CB -1.113 41.462 42.510 0.109 0.000 2.042 222 c HN 0.721 nan 8.230 nan 0.000 0.468 223 Y N 0.892 121.265 120.300 0.122 0.000 2.224 223 Y HA -0.112 4.436 4.550 -0.003 0.000 0.289 223 Y C 2.082 178.205 175.900 0.371 0.000 1.146 223 Y CA 1.781 60.024 58.100 0.238 0.000 1.182 223 Y CB -0.866 37.789 38.460 0.326 0.000 0.983 223 Y HN 0.327 nan 8.280 nan 0.000 0.524 224 L N 0.615 121.944 121.223 0.178 0.000 2.129 224 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 224 L C 2.124 179.298 176.870 0.506 0.000 1.087 224 L CA 1.779 56.773 54.840 0.256 0.000 0.757 224 L CB -0.756 41.379 42.059 0.126 0.000 0.896 224 L HN 0.261 nan 8.230 nan 0.000 0.434 225 Q N -0.950 119.098 119.800 0.414 0.000 2.170 225 Q HA -0.135 4.203 4.340 -0.003 0.000 0.203 225 Q C 2.287 178.546 176.000 0.431 0.000 0.976 225 Q CA 1.618 57.679 55.803 0.429 0.000 0.858 225 Q CB -0.685 28.204 28.738 0.252 0.000 0.907 225 Q HN 0.531 nan 8.270 nan 0.000 0.433 226 S N 0.499 116.388 115.700 0.316 0.000 2.469 226 S HA -0.035 4.433 4.470 -0.003 0.000 0.238 226 S C 1.303 176.074 174.600 0.284 0.000 0.998 226 S CA 0.518 58.867 58.200 0.248 0.000 0.957 226 S CB -0.255 63.009 63.200 0.107 0.000 0.764 226 S HN 0.301 nan 8.310 nan 0.000 0.514 227 F N 0.112 120.215 119.950 0.255 0.000 2.661 227 F HA 0.131 4.656 4.527 -0.003 0.000 0.298 227 F C 1.070 176.923 175.800 0.089 0.000 1.137 227 F CA -0.371 57.660 58.000 0.052 0.000 1.454 227 F CB 0.008 39.004 39.000 -0.007 0.000 1.103 227 F HN 0.325 nan 8.300 nan 0.000 0.577 228 W N 2.808 124.264 121.300 0.261 0.000 2.419 228 W HA 0.094 4.752 4.660 -0.003 0.000 0.312 228 W C 1.005 177.538 176.519 0.022 0.000 1.323 228 W CA 0.158 57.610 57.345 0.178 0.000 1.293 228 W CB 1.075 30.704 29.460 0.282 0.000 1.324 228 W HN 0.013 nan 8.180 nan 0.000 0.512 229 T N 1.625 115.692 114.554 -0.812 0.000 3.065 229 T HA 0.210 4.558 4.350 -0.003 0.000 0.252 229 T C 1.331 175.534 174.700 -0.828 0.000 1.099 229 T CA 0.957 62.612 62.100 -0.742 0.000 1.063 229 T CB 0.271 68.619 68.868 -0.866 0.000 0.948 229 T HN 0.907 nan 8.240 nan 0.000 0.506 230 G N 0.803 108.730 108.800 -1.456 0.000 2.307 230 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.210 230 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.210 230 G C 1.112 175.614 174.900 -0.663 0.000 1.005 230 G CA 0.560 45.206 45.100 -0.756 0.000 0.634 230 G HN 1.074 nan 8.290 nan 0.000 0.496 231 S N -1.188 113.981 115.700 -0.884 0.000 2.631 231 S HA 0.591 5.060 4.470 -0.003 0.000 0.246 231 S C 0.223 174.708 174.600 -0.192 0.000 1.068 231 S CA 0.829 58.835 58.200 -0.324 0.000 0.995 231 S CB 0.504 63.687 63.200 -0.029 0.000 0.944 231 S HN 1.822 nan 8.310 nan 0.000 0.529 232 Y N -0.385 119.556 120.300 -0.598 0.000 2.725 232 Y HA 0.741 5.289 4.550 -0.003 0.000 0.333 232 Y C -1.717 174.073 175.900 -0.183 0.000 1.242 232 Y CA -1.926 56.064 58.100 -0.183 0.000 1.059 232 Y CB 0.408 38.825 38.460 -0.070 0.000 1.306 232 Y HN -0.053 nan 8.280 nan 0.000 0.454 233 I N 2.976 123.658 120.570 0.188 0.000 2.325 233 I HA 0.245 4.413 4.170 -0.003 0.000 0.291 233 I C -0.641 175.463 176.117 -0.022 0.000 1.019 233 I CA -0.654 60.636 61.300 -0.016 0.000 1.302 233 I CB 1.260 39.037 38.000 -0.371 0.000 1.401 233 I HN 0.503 nan 8.210 nan 0.000 0.485 234 L N 6.918 128.071 121.223 -0.117 0.000 2.361 234 L HA 0.257 4.595 4.340 -0.003 0.000 0.278 234 L C 1.289 178.176 176.870 0.028 0.000 1.113 234 L CA 0.538 55.339 54.840 -0.065 0.000 0.849 234 L CB 1.180 43.063 42.059 -0.293 0.000 1.155 234 L HN 0.789 nan 8.230 nan 0.000 0.452 235 A N 4.682 127.529 122.820 0.046 0.000 1.877 235 A HA -0.048 4.271 4.320 -0.003 0.000 0.216 235 A C 0.748 178.405 177.584 0.121 0.000 1.186 235 A CA 1.311 53.389 52.037 0.067 0.000 0.620 235 A CB -0.338 18.697 19.000 0.059 0.000 0.822 235 A HN 0.807 nan 8.150 nan 0.000 0.443 236 N N -2.222 116.511 118.700 0.054 0.000 2.331 236 N HA 0.461 5.199 4.740 -0.003 0.000 0.280 236 N C -1.873 173.593 175.510 -0.072 0.000 1.155 236 N CA -0.440 52.663 53.050 0.089 0.000 0.822 236 N CB 1.367 39.895 38.487 0.067 0.000 1.619 236 N HN 0.084 nan 8.380 nan 0.000 0.476 237 F N 0.905 120.940 119.950 0.142 0.000 2.394 237 F HA 0.248 4.773 4.527 -0.003 0.000 0.340 237 F C 0.771 176.589 175.800 0.031 0.000 1.105 237 F CA 0.105 58.120 58.000 0.025 0.000 1.124 237 F CB 0.507 39.491 39.000 -0.026 0.000 1.145 237 F HN 0.425 nan 8.300 nan 0.000 0.505 238 D N 0.870 121.391 120.400 0.201 0.000 3.062 238 D HA -0.170 4.468 4.640 -0.003 0.000 0.216 238 D C -0.409 175.920 176.300 0.048 0.000 1.097 238 D CA 0.418 54.477 54.000 0.099 0.000 0.858 238 D CB -1.185 39.656 40.800 0.069 0.000 1.092 238 D HN 0.369 nan 8.370 nan 0.000 0.438 239 S N -0.680 115.044 115.700 0.041 0.000 2.536 239 S HA 0.584 5.052 4.470 -0.003 0.000 0.298 239 S C 0.951 175.554 174.600 0.004 0.000 1.083 239 S CA 0.230 58.432 58.200 0.003 0.000 0.995 239 S CB 1.738 64.924 63.200 -0.023 0.000 1.058 239 S HN 0.101 nan 8.310 nan 0.000 0.488 240 S N 2.831 118.529 115.700 -0.003 0.000 2.556 240 S HA 0.311 4.780 4.470 -0.003 0.000 0.216 240 S C 0.554 175.152 174.600 -0.003 0.000 0.970 240 S CA -0.538 57.663 58.200 0.002 0.000 0.912 240 S CB -0.109 63.094 63.200 0.005 0.000 0.790 240 S HN 0.679 nan 8.310 nan 0.000 0.504 241 R N 1.524 122.015 120.500 -0.016 0.000 2.541 241 R HA 0.432 4.771 4.340 -0.003 0.000 0.263 241 R C 1.633 177.926 176.300 -0.010 0.000 1.112 241 R CA 0.233 56.322 56.100 -0.019 0.000 1.170 241 R CB 0.131 30.399 30.300 -0.053 0.000 1.167 241 R HN 0.321 nan 8.270 nan 0.000 0.582 242 S N -0.317 115.372 115.700 -0.019 0.000 2.382 242 S HA -0.059 4.409 4.470 -0.003 0.000 0.228 242 S C 1.525 176.156 174.600 0.050 0.000 1.027 242 S CA 0.861 59.055 58.200 -0.011 0.000 0.991 242 S CB -0.310 62.831 63.200 -0.098 0.000 0.823 242 S HN 0.998 nan 8.310 nan 0.000 0.469 243 G N 0.452 109.261 108.800 0.015 0.000 2.179 243 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.220 243 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.220 243 G C -0.125 174.822 174.900 0.079 0.000 0.990 243 G CA -0.055 45.092 45.100 0.079 0.000 0.646 243 G HN 0.569 nan 8.290 nan 0.000 0.517 244 K N 1.263 121.607 120.400 -0.094 0.000 2.316 244 K HA 0.492 4.810 4.320 -0.003 0.000 0.289 244 K C -0.924 175.674 176.600 -0.002 0.000 1.070 244 K CA -0.178 55.996 56.287 -0.188 0.000 0.928 244 K CB 0.835 33.105 32.500 -0.385 0.000 1.039 244 K HN 0.196 nan 8.250 nan 0.000 0.480 245 D N 1.371 121.820 120.400 0.082 0.000 2.977 245 D HA 0.074 4.712 4.640 -0.003 0.000 0.220 245 D C 0.045 176.478 176.300 0.223 0.000 1.267 245 D CA -0.485 53.651 54.000 0.227 0.000 0.884 245 D CB 1.759 42.700 40.800 0.235 0.000 1.667 245 D HN 0.347 nan 8.370 nan 0.000 0.536 246 T N 1.848 116.566 114.554 0.274 0.000 3.219 246 T HA -0.117 4.232 4.350 -0.003 0.000 0.264 246 T C 1.541 176.379 174.700 0.230 0.000 1.178 246 T CA 0.446 62.661 62.100 0.191 0.000 1.057 246 T CB -0.266 68.654 68.868 0.088 0.000 0.919 246 T HN 0.424 nan 8.240 nan 0.000 0.545 247 N N 2.572 121.410 118.700 0.231 0.000 2.104 247 N HA -0.171 4.567 4.740 -0.003 0.000 0.190 247 N C 1.904 177.535 175.510 0.201 0.000 1.024 247 N CA 2.326 55.397 53.050 0.035 0.000 0.853 247 N CB -0.698 37.780 38.487 -0.015 0.000 1.008 247 N HN 0.551 nan 8.380 nan 0.000 0.424 248 T N -1.655 112.988 114.554 0.149 0.000 2.904 248 T HA -0.017 4.332 4.350 -0.003 0.000 0.267 248 T C 2.122 176.904 174.700 0.137 0.000 1.059 248 T CA 0.664 62.798 62.100 0.057 0.000 1.137 248 T CB -0.347 68.378 68.868 -0.239 0.000 0.879 248 T HN 0.048 nan 8.240 nan 0.000 0.467 249 L N 0.692 121.987 121.223 0.119 0.000 2.027 249 L HA 0.230 4.569 4.340 -0.003 0.000 0.206 249 L C 2.629 179.591 176.870 0.154 0.000 1.074 249 L CA 1.263 56.165 54.840 0.103 0.000 0.745 249 L CB -0.845 41.227 42.059 0.021 0.000 0.898 249 L HN 0.262 nan 8.230 nan 0.000 0.433 250 L N -1.094 120.256 121.223 0.212 0.000 2.012 250 L HA -0.174 4.165 4.340 -0.003 0.000 0.210 250 L C 2.567 179.722 176.870 0.475 0.000 1.073 250 L CA 1.473 56.513 54.840 0.334 0.000 0.748 250 L CB -1.372 40.873 42.059 0.311 0.000 0.891 250 L HN 0.414 nan 8.230 nan 0.000 0.431 251 G N -1.182 107.951 108.800 0.555 0.000 2.469 251 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.219 251 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.219 251 G C 1.828 176.888 174.900 0.267 0.000 1.150 251 G CA 1.171 46.490 45.100 0.364 0.000 0.763 251 G HN 0.375 nan 8.290 nan 0.000 0.561 252 S N 0.570 116.465 115.700 0.326 0.000 2.357 252 S HA -0.084 4.385 4.470 -0.003 0.000 0.221 252 S C 2.488 177.207 174.600 0.197 0.000 1.031 252 S CA 1.288 59.652 58.200 0.273 0.000 0.982 252 S CB -0.349 62.997 63.200 0.242 0.000 0.853 252 S HN 0.545 nan 8.310 nan 0.000 0.458 253 I N -1.203 119.416 120.570 0.081 0.000 2.439 253 I HA -0.027 4.142 4.170 -0.003 0.000 0.251 253 I C 1.806 177.912 176.117 -0.018 0.000 1.139 253 I CA 1.499 62.788 61.300 -0.019 0.000 1.438 253 I CB -0.726 37.178 38.000 -0.162 0.000 1.085 253 I HN 0.233 nan 8.210 nan 0.000 0.427 254 H N 1.372 120.579 119.070 0.229 0.000 2.547 254 H HA 0.105 4.659 4.556 -0.002 0.000 0.266 254 H C 1.560 176.926 175.328 0.063 0.000 0.988 254 H CA 1.376 57.518 56.048 0.156 0.000 1.147 254 H CB 0.007 29.865 29.762 0.161 0.000 1.365 254 H HN 0.608 nan 8.280 nan 0.000 0.589 255 T N -3.182 111.488 114.554 0.193 0.000 3.145 255 T HA 0.062 4.410 4.350 -0.003 0.000 0.281 255 T C 0.176 175.182 174.700 0.510 0.000 1.003 255 T CA -0.565 61.639 62.100 0.173 0.000 0.901 255 T CB -0.813 68.073 68.868 0.029 0.000 1.112 255 T HN -0.014 nan 8.240 nan 0.000 0.535 256 F N 3.455 123.573 119.950 0.278 0.000 2.578 256 F HA 0.450 4.975 4.527 -0.003 0.000 0.381 256 F C -0.163 175.824 175.800 0.311 0.000 1.069 256 F CA -1.109 57.038 58.000 0.245 0.000 1.231 256 F CB 0.447 39.518 39.000 0.117 0.000 1.086 256 F HN 0.079 nan 8.300 nan 0.000 0.564 257 D N 8.936 129.098 120.400 -0.397 0.000 2.440 257 D HA 0.285 4.923 4.640 -0.003 0.000 0.239 257 D C -1.914 173.872 176.300 -0.857 0.000 1.084 257 D CA -2.266 51.384 54.000 -0.582 0.000 0.843 257 D CB 2.039 42.471 40.800 -0.613 0.000 1.097 257 D HN 0.272 nan 8.370 nan 0.000 0.531 258 P HA -0.114 nan 4.420 nan 0.000 0.223 258 P C 0.595 177.882 177.300 -0.022 0.000 1.144 258 P CA 0.801 63.644 63.100 -0.427 0.000 0.783 258 P CB 0.672 32.206 31.700 -0.277 0.000 0.771 259 E N -0.623 119.497 120.200 -0.132 0.000 2.474 259 E HA 0.177 4.525 4.350 -0.003 0.000 0.194 259 E C 1.115 177.672 176.600 -0.071 0.000 1.041 259 E CA -0.090 56.268 56.400 -0.069 0.000 0.874 259 E CB -0.085 29.545 29.700 -0.117 0.000 0.914 259 E HN 0.193 nan 8.360 nan 0.000 0.498 260 A N 0.878 123.640 122.820 -0.095 0.000 2.332 260 A HA 0.568 4.886 4.320 -0.003 0.000 0.258 260 A C 0.852 178.456 177.584 0.034 0.000 1.087 260 A CA 0.237 52.238 52.037 -0.060 0.000 0.802 260 A CB 0.532 19.488 19.000 -0.074 0.000 1.042 260 A HN 0.137 nan 8.150 nan 0.000 0.489 261 G N -1.259 107.559 108.800 0.030 0.000 2.543 261 G HA2 0.384 4.342 3.960 -0.003 0.000 0.267 261 G HA3 0.384 4.342 3.960 -0.003 0.000 0.267 261 G C -0.102 174.848 174.900 0.084 0.000 1.406 261 G CA -0.139 45.002 45.100 0.069 0.000 1.048 261 G HN 0.877 nan 8.290 nan 0.000 0.548 262 c N 1.554 120.214 118.600 0.099 0.000 3.247 262 c HA 0.236 4.805 4.570 -0.003 0.000 0.573 262 c C -0.257 173.855 174.090 0.036 0.000 1.106 262 c CA -1.216 55.169 56.329 0.093 0.000 1.209 262 c CB -2.308 40.303 42.510 0.167 0.000 1.460 262 c HN 0.365 nan 8.230 nan 0.000 0.634 263 D N 1.325 121.735 120.400 0.017 0.000 2.343 263 D HA 0.056 4.694 4.640 -0.003 0.000 0.255 263 D C 0.787 177.022 176.300 -0.108 0.000 1.187 263 D CA 0.219 54.198 54.000 -0.035 0.000 0.875 263 D CB 0.842 41.631 40.800 -0.019 0.000 1.136 263 D HN 0.325 nan 8.370 nan 0.000 0.469 264 D N 0.433 120.711 120.400 -0.203 0.000 2.183 264 D HA -0.133 4.506 4.640 -0.003 0.000 0.203 264 D C 1.929 177.873 176.300 -0.593 0.000 0.969 264 D CA 0.896 54.644 54.000 -0.421 0.000 0.842 264 D CB 0.097 40.649 40.800 -0.412 0.000 0.957 264 D HN 0.375 nan 8.370 nan 0.000 0.484 265 S N -0.616 114.887 115.700 -0.328 0.000 2.447 265 S HA -0.111 4.358 4.470 -0.003 0.000 0.233 265 S C 1.775 176.300 174.600 -0.125 0.000 1.006 265 S CA 1.482 59.531 58.200 -0.251 0.000 0.957 265 S CB -0.449 62.688 63.200 -0.104 0.000 0.773 265 S HN 0.277 nan 8.310 nan 0.000 0.507 266 T N -2.851 111.689 114.554 -0.024 0.000 3.129 266 T HA 0.398 4.746 4.350 -0.003 0.000 0.267 266 T C 0.176 175.130 174.700 0.423 0.000 1.018 266 T CA -0.610 61.641 62.100 0.251 0.000 0.903 266 T CB -0.994 68.054 68.868 0.299 0.000 1.067 266 T HN 0.234 nan 8.240 nan 0.000 0.549 267 F N 1.454 121.488 119.950 0.139 0.000 3.067 267 F HA -0.189 4.336 4.527 -0.002 0.000 0.279 267 F C 0.652 176.545 175.800 0.154 0.000 0.945 267 F CA -0.038 58.054 58.000 0.153 0.000 0.948 267 F CB -2.413 36.770 39.000 0.306 0.000 0.898 267 F HN 0.310 nan 8.300 nan 0.000 0.746 268 Q N 0.363 120.293 119.800 0.216 0.000 2.428 268 Q HA -0.004 4.334 4.340 -0.003 0.000 0.276 268 Q C -1.062 175.018 176.000 0.133 0.000 1.059 268 Q CA -0.836 55.099 55.803 0.220 0.000 0.923 268 Q CB 0.205 29.062 28.738 0.198 0.000 1.283 268 Q HN 0.048 nan 8.270 nan 0.000 0.447 269 P HA -0.178 nan 4.420 nan 0.000 0.216 269 P C 1.117 178.313 177.300 -0.173 0.000 1.154 269 P CA 1.687 64.738 63.100 -0.081 0.000 0.865 269 P CB 0.033 31.585 31.700 -0.246 0.000 0.789 270 c N -3.229 115.274 118.600 -0.161 0.000 2.697 270 c HA 0.321 4.889 4.570 -0.003 0.000 0.267 270 c C 1.244 175.364 174.090 0.049 0.000 1.278 270 c CA -0.498 55.731 56.329 -0.167 0.000 1.708 270 c CB -1.945 40.353 42.510 -0.354 0.000 1.860 270 c HN 0.168 nan 8.230 nan 0.000 0.589 271 S N 1.617 117.326 115.700 0.015 0.000 2.562 271 S HA 0.293 4.761 4.470 -0.003 0.000 0.281 271 S C -1.456 173.139 174.600 -0.008 0.000 1.333 271 S CA -0.421 57.783 58.200 0.005 0.000 1.052 271 S CB 0.730 63.891 63.200 -0.063 0.000 0.884 271 S HN 0.218 nan 8.310 nan 0.000 0.506 272 P HA -0.167 nan 4.420 nan 0.000 0.216 272 P C 1.514 178.775 177.300 -0.064 0.000 1.157 272 P CA 1.522 64.640 63.100 0.030 0.000 0.880 272 P CB 0.036 31.742 31.700 0.010 0.000 0.791 273 R N -0.678 119.655 120.500 -0.278 0.000 2.081 273 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 273 R C 2.333 178.623 176.300 -0.018 0.000 1.131 273 R CA 1.641 57.442 56.100 -0.498 0.000 0.960 273 R CB -1.126 28.521 30.300 -1.087 0.000 0.856 273 R HN 0.162 nan 8.270 nan 0.000 0.436 274 A N 1.074 123.904 122.820 0.016 0.000 1.930 274 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 274 A C 2.165 179.765 177.584 0.027 0.000 1.175 274 A CA 1.024 53.122 52.037 0.102 0.000 0.627 274 A CB -0.400 18.660 19.000 0.099 0.000 0.815 274 A HN 0.156 nan 8.150 nan 0.000 0.443 275 L N -0.854 120.299 121.223 -0.116 0.000 2.056 275 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 275 L C 3.102 179.919 176.870 -0.088 0.000 1.078 275 L CA 1.016 55.608 54.840 -0.415 0.000 0.749 275 L CB -0.599 41.045 42.059 -0.692 0.000 0.901 275 L HN 0.413 nan 8.230 nan 0.000 0.433 276 A N 0.554 123.451 122.820 0.130 0.000 1.877 276 A HA -0.283 4.036 4.320 -0.003 0.000 0.216 276 A C 2.049 179.834 177.584 0.335 0.000 1.186 276 A CA 2.270 54.490 52.037 0.305 0.000 0.620 276 A CB -0.863 18.396 19.000 0.431 0.000 0.822 276 A HN 0.505 nan 8.150 nan 0.000 0.443 277 N N -0.835 118.080 118.700 0.357 0.000 2.069 277 N HA -0.258 4.481 4.740 -0.003 0.000 0.191 277 N C 1.844 177.493 175.510 0.233 0.000 1.031 277 N CA 1.977 55.220 53.050 0.321 0.000 0.852 277 N CB -0.476 38.194 38.487 0.306 0.000 1.018 277 N HN 0.627 nan 8.380 nan 0.000 0.423 278 H N 0.505 119.650 119.070 0.125 0.000 2.321 278 H HA -0.178 4.376 4.556 -0.003 0.000 0.295 278 H C 1.964 177.431 175.328 0.231 0.000 1.102 278 H CA 2.037 58.163 56.048 0.130 0.000 1.266 278 H CB -0.119 29.682 29.762 0.064 0.000 1.363 278 H HN 0.327 nan 8.280 nan 0.000 0.492 279 K N 0.136 120.820 120.400 0.473 0.000 2.057 279 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 279 K C 2.196 178.916 176.600 0.199 0.000 1.050 279 K CA 1.272 57.799 56.287 0.400 0.000 0.935 279 K CB 0.155 32.893 32.500 0.396 0.000 0.715 279 K HN 0.246 nan 8.250 nan 0.000 0.439 280 E N 0.491 120.777 120.200 0.143 0.000 2.085 280 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 280 E C 2.135 178.685 176.600 -0.083 0.000 0.994 280 E CA 1.245 57.644 56.400 -0.003 0.000 0.801 280 E CB -0.229 29.443 29.700 -0.046 0.000 0.743 280 E HN 0.164 nan 8.360 nan 0.000 0.453 281 V N 1.139 121.032 119.914 -0.036 0.000 2.223 281 V HA -0.227 3.891 4.120 -0.003 0.000 0.244 281 V C 2.641 178.784 176.094 0.082 0.000 1.045 281 V CA 1.502 63.788 62.300 -0.023 0.000 1.000 281 V CB -0.722 31.113 31.823 0.019 0.000 0.635 281 V HN 0.048 nan 8.190 nan 0.000 0.445 282 V N 0.419 120.396 119.914 0.105 0.000 2.252 282 V HA -0.322 3.797 4.120 -0.003 0.000 0.249 282 V C 2.288 178.518 176.094 0.227 0.000 1.056 282 V CA 2.433 64.872 62.300 0.231 0.000 1.022 282 V CB -0.857 31.088 31.823 0.204 0.000 0.641 282 V HN 0.557 nan 8.190 nan 0.000 0.445 283 D N 0.311 120.787 120.400 0.127 0.000 2.221 283 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 283 D C 2.335 178.594 176.300 -0.069 0.000 0.982 283 D CA 1.619 55.650 54.000 0.052 0.000 0.857 283 D CB -0.301 40.518 40.800 0.031 0.000 0.934 283 D HN 0.630 nan 8.370 nan 0.000 0.475 284 S N -0.844 114.739 115.700 -0.195 0.000 2.507 284 S HA -0.103 4.366 4.470 -0.003 0.000 0.235 284 S C 1.473 175.685 174.600 -0.647 0.000 0.988 284 S CA 0.413 58.340 58.200 -0.456 0.000 0.944 284 S CB -0.441 62.406 63.200 -0.589 0.000 0.762 284 S HN 0.154 nan 8.310 nan 0.000 0.526 285 F N 1.223 121.044 119.950 -0.215 0.000 2.721 285 F HA 0.473 4.998 4.527 -0.003 0.000 0.301 285 F C 2.313 177.931 175.800 -0.303 0.000 1.096 285 F CA -0.752 57.018 58.000 -0.383 0.000 1.308 285 F CB -0.019 38.798 39.000 -0.305 0.000 1.086 285 F HN 0.042 nan 8.300 nan 0.000 0.587 286 R N 0.093 120.586 120.500 -0.012 0.000 2.081 286 R HA -0.127 4.212 4.340 -0.003 0.000 0.235 286 R C 2.006 178.289 176.300 -0.029 0.000 1.131 286 R CA 1.819 57.925 56.100 0.010 0.000 0.960 286 R CB -0.566 29.747 30.300 0.023 0.000 0.856 286 R HN 0.297 nan 8.270 nan 0.000 0.436 287 S N -0.016 115.636 115.700 -0.080 0.000 2.540 287 S HA 0.078 4.546 4.470 -0.003 0.000 0.218 287 S C 1.653 176.199 174.600 -0.090 0.000 0.977 287 S CA -0.328 57.831 58.200 -0.069 0.000 0.918 287 S CB -0.114 63.048 63.200 -0.064 0.000 0.806 287 S HN 0.448 nan 8.310 nan 0.000 0.496 288 I N -3.127 117.340 120.570 -0.171 0.000 3.941 288 I HA 0.458 4.626 4.170 -0.003 0.000 0.321 288 I C -0.881 175.219 176.117 -0.027 0.000 1.284 288 I CA -0.498 60.699 61.300 -0.172 0.000 1.226 288 I CB 0.113 37.934 38.000 -0.299 0.000 1.045 288 I HN 0.001 nan 8.210 nan 0.000 0.420 289 Y N 1.172 121.473 120.300 0.003 0.000 2.331 289 Y HA 0.409 4.957 4.550 -0.003 0.000 0.334 289 Y C 1.517 177.406 175.900 -0.018 0.000 0.960 289 Y CA -1.840 56.247 58.100 -0.021 0.000 1.130 289 Y CB 1.351 39.788 38.460 -0.039 0.000 1.164 289 Y HN -0.160 nan 8.280 nan 0.000 0.458 290 T N 2.494 117.129 114.554 0.134 0.000 2.849 290 T HA -0.176 4.172 4.350 -0.003 0.000 0.270 290 T C 1.932 176.668 174.700 0.060 0.000 1.066 290 T CA 1.314 63.453 62.100 0.065 0.000 1.130 290 T CB -0.145 68.742 68.868 0.031 0.000 0.864 290 T HN 0.546 nan 8.240 nan 0.000 0.481 291 L N 1.427 122.690 121.223 0.066 0.000 2.265 291 L HA 0.029 4.368 4.340 -0.003 0.000 0.215 291 L C 1.613 178.537 176.870 0.090 0.000 1.117 291 L CA 1.403 56.279 54.840 0.059 0.000 0.782 291 L CB -0.325 41.739 42.059 0.009 0.000 0.914 291 L HN 0.112 nan 8.230 nan 0.000 0.441 292 N N -0.793 117.973 118.700 0.109 0.000 2.373 292 N HA -0.033 4.705 4.740 -0.003 0.000 0.181 292 N C -0.023 175.521 175.510 0.057 0.000 1.082 292 N CA 0.108 53.214 53.050 0.094 0.000 0.885 292 N CB -0.305 38.253 38.487 0.118 0.000 0.977 292 N HN 0.344 nan 8.380 nan 0.000 0.462 293 D N 0.204 120.633 120.400 0.049 0.000 2.586 293 D HA 0.137 4.776 4.640 -0.003 0.000 0.234 293 D C 1.330 177.644 176.300 0.022 0.000 1.132 293 D CA 1.537 55.554 54.000 0.030 0.000 0.860 293 D CB 0.017 40.833 40.800 0.026 0.000 1.159 293 D HN 0.384 nan 8.370 nan 0.000 0.490 294 G N 2.722 111.531 108.800 0.015 0.000 2.179 294 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 294 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 294 G C 0.420 175.325 174.900 0.008 0.000 0.977 294 G CA 0.312 45.418 45.100 0.009 0.000 0.641 294 G HN 0.540 nan 8.290 nan 0.000 0.533 295 L N 1.556 122.787 121.223 0.014 0.000 2.399 295 L HA 0.596 4.935 4.340 -0.003 0.000 0.266 295 L C 1.291 178.167 176.870 0.010 0.000 1.114 295 L CA -0.062 54.785 54.840 0.011 0.000 0.804 295 L CB 1.415 43.484 42.059 0.017 0.000 1.146 295 L HN 0.416 nan 8.230 nan 0.000 0.451 296 S N -0.851 114.852 115.700 0.005 0.000 2.713 296 S HA 0.201 4.669 4.470 -0.003 0.000 0.283 296 S C 0.505 175.109 174.600 0.006 0.000 1.161 296 S CA -0.892 57.307 58.200 -0.002 0.000 0.999 296 S CB 1.402 64.594 63.200 -0.014 0.000 1.039 296 S HN 0.621 nan 8.310 nan 0.000 0.548 297 D N 0.991 121.387 120.400 -0.007 0.000 2.354 297 D HA -0.081 4.557 4.640 -0.003 0.000 0.216 297 D C 1.261 177.520 176.300 -0.068 0.000 0.970 297 D CA 1.517 55.510 54.000 -0.012 0.000 0.905 297 D CB -0.138 40.642 40.800 -0.032 0.000 0.903 297 D HN 0.685 nan 8.370 nan 0.000 0.508 298 S N -0.513 115.137 115.700 -0.085 0.000 2.557 298 S HA 0.116 4.585 4.470 -0.003 0.000 0.223 298 S C 0.413 174.980 174.600 -0.056 0.000 0.969 298 S CA -0.515 57.571 58.200 -0.191 0.000 0.927 298 S CB 0.533 63.638 63.200 -0.158 0.000 0.806 298 S HN 0.092 nan 8.310 nan 0.000 0.489 299 E N 1.350 121.589 120.200 0.066 0.000 2.195 299 E HA 0.650 4.998 4.350 -0.003 0.000 0.271 299 E C -0.583 176.087 176.600 0.115 0.000 0.923 299 E CA -0.919 55.545 56.400 0.108 0.000 0.790 299 E CB 1.833 31.544 29.700 0.018 0.000 1.155 299 E HN 0.346 nan 8.360 nan 0.000 0.402 300 A N 1.918 124.626 122.820 -0.186 0.000 2.462 300 A HA 0.354 4.672 4.320 -0.003 0.000 0.243 300 A C 0.253 177.556 177.584 -0.468 0.000 1.076 300 A CA -0.351 51.127 52.037 -0.932 0.000 0.773 300 A CB 0.088 18.259 19.000 -1.380 0.000 1.010 300 A HN 0.410 nan 8.150 nan 0.000 0.493 301 V N -1.151 118.547 119.914 -0.360 0.000 3.074 301 V HA 0.895 5.013 4.120 -0.003 0.000 0.314 301 V C 0.319 176.513 176.094 0.166 0.000 1.117 301 V CA -0.677 61.627 62.300 0.007 0.000 1.014 301 V CB 1.266 33.156 31.823 0.112 0.000 1.057 301 V HN 1.654 nan 8.190 nan 0.000 0.438 302 A N 1.700 124.633 122.820 0.189 0.000 2.409 302 A HA 0.668 4.986 4.320 -0.003 0.000 0.267 302 A C -0.171 177.460 177.584 0.078 0.000 1.127 302 A CA -0.242 51.917 52.037 0.203 0.000 0.795 302 A CB -0.022 19.085 19.000 0.179 0.000 1.061 302 A HN 1.242 nan 8.150 nan 0.000 0.502 303 V N 2.833 122.695 119.914 -0.086 0.000 2.581 303 V HA 0.708 4.827 4.120 -0.003 0.000 0.303 303 V C 1.002 176.679 176.094 -0.696 0.000 1.041 303 V CA 0.133 62.109 62.300 -0.539 0.000 0.907 303 V CB 1.573 33.155 31.823 -0.401 0.000 0.994 303 V HN 1.139 nan 8.190 nan 0.000 0.442 304 G N 2.794 110.819 108.800 -1.293 0.000 2.828 304 G HA2 0.451 4.409 3.960 -0.003 0.000 0.244 304 G HA3 0.451 4.409 3.960 -0.003 0.000 0.244 304 G C 0.444 174.888 174.900 -0.760 0.000 1.365 304 G CA -0.567 44.071 45.100 -0.771 0.000 1.041 304 G HN 0.590 nan 8.290 nan 0.000 0.560 305 R N -1.235 118.857 120.500 -0.679 0.000 2.052 305 R HA 0.158 4.496 4.340 -0.003 0.000 0.224 305 R C -0.066 176.296 176.300 0.103 0.000 1.149 305 R CA 1.105 56.831 56.100 -0.624 0.000 0.962 305 R CB -0.206 29.204 30.300 -1.483 0.000 0.856 305 R HN 0.614 nan 8.270 nan 0.000 0.433 306 Y N -3.537 116.820 120.300 0.095 0.000 2.581 306 Y HA 0.401 4.950 4.550 -0.003 0.000 0.337 306 Y C -2.595 173.282 175.900 -0.038 0.000 1.108 306 Y CA -3.094 55.047 58.100 0.068 0.000 1.033 306 Y CB 0.907 39.364 38.460 -0.005 0.000 1.318 306 Y HN -0.193 nan 8.280 nan 0.000 0.459 307 P HA -0.092 nan 4.420 nan 0.000 0.220 307 P C 0.200 177.410 177.300 -0.150 0.000 1.148 307 P CA 1.633 64.498 63.100 -0.393 0.000 0.803 307 P CB 0.379 31.762 31.700 -0.528 0.000 0.782 308 E N -0.655 119.566 120.200 0.035 0.000 2.442 308 E HA -0.004 4.344 4.350 -0.003 0.000 0.195 308 E C 0.596 177.227 176.600 0.050 0.000 1.030 308 E CA -0.026 56.436 56.400 0.102 0.000 0.869 308 E CB -0.824 29.006 29.700 0.216 0.000 0.857 308 E HN 0.216 nan 8.360 nan 0.000 0.505 309 D N 0.249 120.453 120.400 -0.326 0.000 2.571 309 D HA -0.071 4.567 4.640 -0.003 0.000 0.231 309 D C 0.512 176.744 176.300 -0.114 0.000 1.133 309 D CA 0.576 54.261 54.000 -0.523 0.000 0.862 309 D CB 0.572 40.787 40.800 -0.974 0.000 1.179 309 D HN 0.084 nan 8.370 nan 0.000 0.474 310 S N 2.494 118.192 115.700 -0.002 0.000 2.847 310 S HA 0.001 4.469 4.470 -0.003 0.000 0.254 310 S C 0.238 174.893 174.600 0.092 0.000 1.039 310 S CA -0.639 57.587 58.200 0.043 0.000 1.113 310 S CB -0.360 62.868 63.200 0.047 0.000 1.092 310 S HN 0.442 nan 8.310 nan 0.000 0.620 311 Y N 3.080 123.373 120.300 -0.011 0.000 2.569 311 Y HA 0.278 4.826 4.550 -0.003 0.000 0.332 311 Y C 0.218 176.184 175.900 0.110 0.000 1.120 311 Y CA -0.249 57.873 58.100 0.038 0.000 1.416 311 Y CB -0.593 37.952 38.460 0.140 0.000 1.210 311 Y HN 0.364 nan 8.280 nan 0.000 0.528 312 Y N 4.038 124.161 120.300 -0.295 0.000 4.538 312 Y HA -0.464 4.084 4.550 -0.003 0.000 0.225 312 Y C 0.974 176.768 175.900 -0.176 0.000 1.074 312 Y CA 1.446 59.356 58.100 -0.316 0.000 1.942 312 Y CB -1.847 36.326 38.460 -0.478 0.000 1.618 312 Y HN 0.933 nan 8.280 nan 0.000 0.642 313 N N -3.113 115.575 118.700 -0.021 0.000 2.968 313 N HA -0.070 4.669 4.740 -0.003 0.000 0.199 313 N C 0.304 175.815 175.510 0.002 0.000 0.935 313 N CA 0.651 53.692 53.050 -0.014 0.000 1.036 313 N CB -1.157 37.315 38.487 -0.025 0.000 1.008 313 N HN 1.202 nan 8.380 nan 0.000 0.568 314 G N 0.621 109.427 108.800 0.010 0.000 3.110 314 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.506 314 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.506 314 G C -1.204 173.675 174.900 -0.034 0.000 1.077 314 G CA -0.062 45.050 45.100 0.020 0.000 0.960 314 G HN 0.341 nan 8.290 nan 0.000 0.434 315 N N 2.442 121.054 118.700 -0.146 0.000 2.509 315 N HA 0.656 5.394 4.740 -0.003 0.000 0.280 315 N C -2.896 172.274 175.510 -0.567 0.000 1.306 315 N CA -1.397 51.319 53.050 -0.555 0.000 0.782 315 N CB 2.689 40.883 38.487 -0.487 0.000 1.493 315 N HN 0.278 nan 8.380 nan 0.000 0.498 316 P HA 0.147 nan 4.420 nan 0.000 0.270 316 P C -0.851 176.007 177.300 -0.738 0.000 1.223 316 P CA 0.194 62.721 63.100 -0.954 0.000 0.785 316 P CB 0.460 31.227 31.700 -1.555 0.000 0.923 317 W N 0.837 121.691 121.300 -0.743 0.000 2.785 317 W HA 0.360 5.018 4.660 -0.003 0.000 0.333 317 W C 0.880 177.301 176.519 -0.164 0.000 1.062 317 W CA -0.374 56.709 57.345 -0.436 0.000 1.233 317 W CB 0.275 29.520 29.460 -0.360 0.000 1.413 317 W HN 0.325 nan 8.180 nan 0.000 0.489 318 F N 1.962 122.087 119.950 0.291 0.000 2.091 318 F HA -0.298 4.227 4.527 -0.003 0.000 0.299 318 F C 2.318 178.195 175.800 0.128 0.000 1.103 318 F CA 2.188 60.337 58.000 0.248 0.000 1.228 318 F CB -1.074 37.973 39.000 0.079 0.000 0.984 318 F HN 0.293 nan 8.300 nan 0.000 0.477 319 L N -1.833 119.531 121.223 0.235 0.000 2.191 319 L HA -0.107 4.231 4.340 -0.003 0.000 0.212 319 L C 1.955 178.845 176.870 0.034 0.000 1.103 319 L CA 1.225 56.102 54.840 0.062 0.000 0.769 319 L CB -1.816 40.110 42.059 -0.222 0.000 0.908 319 L HN 0.124 nan 8.230 nan 0.000 0.438 320 C N 0.001 119.315 119.300 0.024 0.000 2.486 320 C HA -0.026 4.432 4.460 -0.003 0.000 0.279 320 C C 2.692 177.619 174.990 -0.106 0.000 1.302 320 C CA 1.115 60.084 59.018 -0.081 0.000 1.720 320 C CB -1.169 26.441 27.740 -0.217 0.000 2.030 320 C HN 0.668 nan 8.230 nan 0.000 0.490 321 T N 1.743 116.285 114.554 -0.020 0.000 2.821 321 T HA -0.068 4.281 4.350 -0.003 0.000 0.267 321 T C 1.667 176.364 174.700 -0.004 0.000 1.046 321 T CA 1.165 63.277 62.100 0.021 0.000 1.139 321 T CB -0.263 68.738 68.868 0.222 0.000 0.871 321 T HN 0.448 nan 8.240 nan 0.000 0.454 322 L N 0.652 121.921 121.223 0.078 0.000 2.156 322 L HA 0.061 4.400 4.340 -0.003 0.000 0.208 322 L C 2.953 179.834 176.870 0.017 0.000 1.095 322 L CA 0.813 55.712 54.840 0.099 0.000 0.770 322 L CB -0.545 41.620 42.059 0.176 0.000 0.914 322 L HN 0.223 nan 8.230 nan 0.000 0.439 323 A N 0.072 122.878 122.820 -0.023 0.000 1.969 323 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 323 A C 2.522 180.015 177.584 -0.152 0.000 1.169 323 A CA 1.505 53.515 52.037 -0.045 0.000 0.635 323 A CB -0.558 18.434 19.000 -0.014 0.000 0.810 323 A HN 0.370 nan 8.150 nan 0.000 0.445 324 A N -0.253 122.370 122.820 -0.328 0.000 1.969 324 A HA 0.218 4.537 4.320 -0.003 0.000 0.218 324 A C 2.416 179.683 177.584 -0.529 0.000 1.169 324 A CA 1.886 53.568 52.037 -0.593 0.000 0.635 324 A CB -0.743 17.495 19.000 -1.270 0.000 0.810 324 A HN 0.917 nan 8.150 nan 0.000 0.445 325 A N -0.542 121.995 122.820 -0.472 0.000 1.874 325 A HA -0.066 4.252 4.320 -0.003 0.000 0.214 325 A C 1.980 179.320 177.584 -0.407 0.000 1.189 325 A CA 1.487 53.299 52.037 -0.376 0.000 0.615 325 A CB -0.505 18.443 19.000 -0.087 0.000 0.830 325 A HN 0.584 nan 8.150 nan 0.000 0.443 326 E N -0.467 119.670 120.200 -0.105 0.000 2.118 326 E HA -0.278 4.071 4.350 -0.003 0.000 0.195 326 E C 2.181 178.717 176.600 -0.107 0.000 0.992 326 E CA 1.386 57.804 56.400 0.030 0.000 0.804 326 E CB -0.120 29.614 29.700 0.058 0.000 0.741 326 E HN 0.740 nan 8.360 nan 0.000 0.458 327 Q N 0.154 119.866 119.800 -0.147 0.000 2.124 327 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 327 Q C 2.284 178.115 176.000 -0.280 0.000 0.977 327 Q CA 1.214 56.910 55.803 -0.178 0.000 0.850 327 Q CB 0.003 28.707 28.738 -0.055 0.000 0.901 327 Q HN 0.372 nan 8.270 nan 0.000 0.429 328 L N -0.558 120.482 121.223 -0.306 0.000 2.056 328 L HA -0.191 4.148 4.340 -0.003 0.000 0.207 328 L C 2.263 178.999 176.870 -0.223 0.000 1.078 328 L CA 0.968 55.632 54.840 -0.294 0.000 0.749 328 L CB -0.723 41.198 42.059 -0.230 0.000 0.901 328 L HN 0.251 nan 8.230 nan 0.000 0.433 329 Y N 0.554 120.796 120.300 -0.097 0.000 2.165 329 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 329 Y C 2.475 178.278 175.900 -0.162 0.000 1.155 329 Y CA 1.008 59.064 58.100 -0.074 0.000 1.164 329 Y CB -0.804 37.634 38.460 -0.036 0.000 0.978 329 Y HN 0.228 nan 8.280 nan 0.000 0.513 330 D N -0.576 119.702 120.400 -0.204 0.000 2.097 330 D HA -0.121 4.518 4.640 -0.003 0.000 0.197 330 D C 2.321 178.341 176.300 -0.468 0.000 0.984 330 D CA 1.495 55.131 54.000 -0.606 0.000 0.826 330 D CB -0.541 39.643 40.800 -1.026 0.000 0.973 330 D HN 0.279 nan 8.370 nan 0.000 0.460 331 A N 0.509 123.015 122.820 -0.522 0.000 1.902 331 A HA -0.105 4.214 4.320 -0.003 0.000 0.217 331 A C 2.387 179.408 177.584 -0.937 0.000 1.181 331 A CA 0.853 52.365 52.037 -0.875 0.000 0.623 331 A CB -0.784 17.564 19.000 -1.087 0.000 0.818 331 A HN 0.203 nan 8.150 nan 0.000 0.443 332 L N -2.066 118.907 121.223 -0.417 0.000 2.042 332 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 332 L C 2.589 179.543 176.870 0.139 0.000 1.076 332 L CA 1.976 56.834 54.840 0.030 0.000 0.749 332 L CB -0.633 41.539 42.059 0.189 0.000 0.893 332 L HN 0.629 nan 8.230 nan 0.000 0.432 333 Y N 0.520 120.820 120.300 -0.000 0.000 2.181 333 Y HA -0.275 4.273 4.550 -0.002 0.000 0.288 333 Y C 2.699 178.672 175.900 0.121 0.000 1.146 333 Y CA 1.610 59.766 58.100 0.094 0.000 1.164 333 Y CB -0.144 38.386 38.460 0.117 0.000 0.982 333 Y HN 0.166 nan 8.280 nan 0.000 0.515 334 Q N -0.886 119.015 119.800 0.168 0.000 2.050 334 Q HA -0.233 4.105 4.340 -0.003 0.000 0.202 334 Q C 2.046 178.121 176.000 0.125 0.000 0.980 334 Q CA 1.753 57.629 55.803 0.122 0.000 0.840 334 Q CB -0.475 28.305 28.738 0.071 0.000 0.898 334 Q HN 0.581 nan 8.270 nan 0.000 0.424 335 W N 1.294 122.682 121.300 0.148 0.000 2.358 335 W HA -0.160 4.498 4.660 -0.002 0.000 0.303 335 W C 1.860 178.498 176.519 0.198 0.000 1.208 335 W CA 0.789 58.252 57.345 0.196 0.000 1.274 335 W CB -1.109 28.488 29.460 0.228 0.000 1.138 335 W HN 0.344 nan 8.180 nan 0.000 0.515 336 D N 0.560 121.181 120.400 0.368 0.000 2.097 336 D HA -0.196 4.443 4.640 -0.003 0.000 0.195 336 D C 1.979 178.300 176.300 0.036 0.000 0.989 336 D CA 1.489 55.616 54.000 0.212 0.000 0.827 336 D CB -0.034 40.860 40.800 0.156 0.000 0.966 336 D HN 0.117 nan 8.370 nan 0.000 0.456 337 K N 0.163 120.501 120.400 -0.104 0.000 2.103 337 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 337 K C 2.353 178.939 176.600 -0.024 0.000 1.048 337 K CA 1.175 57.373 56.287 -0.150 0.000 0.930 337 K CB 0.038 32.365 32.500 -0.289 0.000 0.716 337 K HN 0.192 nan 8.250 nan 0.000 0.444 338 Q N -1.320 118.509 119.800 0.048 0.000 2.187 338 Q HA -0.019 4.319 4.340 -0.003 0.000 0.199 338 Q C 0.802 176.831 176.000 0.049 0.000 0.957 338 Q CA 0.995 56.844 55.803 0.075 0.000 0.857 338 Q CB 0.384 29.217 28.738 0.158 0.000 0.929 338 Q HN 0.634 nan 8.270 nan 0.000 0.453 339 G N 0.722 109.552 108.800 0.050 0.000 2.132 339 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.234 339 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.234 339 G C -0.018 174.828 174.900 -0.089 0.000 0.989 339 G CA 0.362 45.432 45.100 -0.050 0.000 0.676 339 G HN 0.546 nan 8.290 nan 0.000 0.522 340 S N -1.412 114.327 115.700 0.064 0.000 2.636 340 S HA 0.807 5.275 4.470 -0.003 0.000 0.266 340 S C -1.027 173.716 174.600 0.239 0.000 1.147 340 S CA -0.242 58.012 58.200 0.089 0.000 0.815 340 S CB 2.558 65.774 63.200 0.027 0.000 1.119 340 S HN 1.857 nan 8.310 nan 0.000 0.470 341 L N -0.022 121.272 121.223 0.117 0.000 2.434 341 L HA 0.808 5.146 4.340 -0.003 0.000 0.260 341 L C -1.450 175.388 176.870 -0.053 0.000 0.983 341 L CA -0.374 54.359 54.840 -0.179 0.000 0.820 341 L CB 2.041 43.661 42.059 -0.731 0.000 1.361 341 L HN 1.065 nan 8.230 nan 0.000 0.410 342 E N 3.717 123.894 120.200 -0.038 0.000 2.248 342 E HA 0.545 4.893 4.350 -0.003 0.000 0.267 342 E C -1.590 174.975 176.600 -0.059 0.000 0.877 342 E CA -0.808 55.589 56.400 -0.006 0.000 0.759 342 E CB 2.306 32.030 29.700 0.041 0.000 1.182 342 E HN 0.682 nan 8.360 nan 0.000 0.418 343 I N 3.773 124.306 120.570 -0.063 0.000 2.362 343 I HA 0.272 4.441 4.170 -0.003 0.000 0.289 343 I C 0.389 176.542 176.117 0.060 0.000 0.994 343 I CA -0.565 60.678 61.300 -0.096 0.000 1.158 343 I CB 1.627 39.499 38.000 -0.213 0.000 1.315 343 I HN 0.556 nan 8.210 nan 0.000 0.451 344 T N -0.191 114.441 114.554 0.130 0.000 2.905 344 T HA 0.292 4.641 4.350 -0.003 0.000 0.283 344 T C 0.617 175.408 174.700 0.151 0.000 1.031 344 T CA -0.637 61.534 62.100 0.119 0.000 1.002 344 T CB 2.023 70.954 68.868 0.105 0.000 1.200 344 T HN 0.421 nan 8.240 nan 0.000 0.560 345 D N 0.069 120.546 120.400 0.129 0.000 2.178 345 D HA -0.057 4.582 4.640 -0.003 0.000 0.201 345 D C 2.165 178.571 176.300 0.177 0.000 0.980 345 D CA 0.715 54.797 54.000 0.137 0.000 0.842 345 D CB -0.210 40.656 40.800 0.110 0.000 0.948 345 D HN 0.347 nan 8.370 nan 0.000 0.472 346 V N 0.980 121.008 119.914 0.190 0.000 2.307 346 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 346 V C 2.243 178.500 176.094 0.272 0.000 1.045 346 V CA 1.970 64.413 62.300 0.237 0.000 1.024 346 V CB -0.386 31.563 31.823 0.209 0.000 0.651 346 V HN 0.243 nan 8.190 nan 0.000 0.449 347 S N -0.755 115.122 115.700 0.295 0.000 2.575 347 S HA 0.079 4.548 4.470 -0.003 0.000 0.215 347 S C 1.613 176.533 174.600 0.533 0.000 0.966 347 S CA 0.127 58.570 58.200 0.405 0.000 0.911 347 S CB 0.049 63.546 63.200 0.495 0.000 0.780 347 S HN 0.333 nan 8.310 nan 0.000 0.514 348 L N 2.842 124.295 121.223 0.383 0.000 1.989 348 L HA -0.115 4.223 4.340 -0.003 0.000 0.211 348 L C 1.589 178.638 176.870 0.298 0.000 1.071 348 L CA 2.162 57.200 54.840 0.332 0.000 0.749 348 L CB -0.845 41.335 42.059 0.203 0.000 0.890 348 L HN 0.126 nan 8.230 nan 0.000 0.431 349 D N -1.111 119.431 120.400 0.237 0.000 2.149 349 D HA -0.250 4.389 4.640 -0.003 0.000 0.198 349 D C 1.979 178.370 176.300 0.152 0.000 0.990 349 D CA 1.550 55.649 54.000 0.166 0.000 0.839 349 D CB -0.384 40.504 40.800 0.146 0.000 0.948 349 D HN 0.448 nan 8.370 nan 0.000 0.460 350 F N 0.541 120.543 119.950 0.088 0.000 2.069 350 F HA -0.236 4.290 4.527 -0.003 0.000 0.298 350 F C 1.966 177.703 175.800 -0.105 0.000 1.113 350 F CA 1.478 59.453 58.000 -0.042 0.000 1.214 350 F CB -0.464 38.450 39.000 -0.144 0.000 0.978 350 F HN -0.144 nan 8.300 nan 0.000 0.474 351 F N 0.756 120.734 119.950 0.047 0.000 2.146 351 F HA -0.065 4.460 4.527 -0.003 0.000 0.298 351 F C 2.526 178.260 175.800 -0.110 0.000 1.096 351 F CA 1.688 59.642 58.000 -0.076 0.000 1.275 351 F CB -0.936 38.123 39.000 0.097 0.000 1.008 351 F HN -0.133 nan 8.300 nan 0.000 0.480 352 K N 0.240 120.725 120.400 0.141 0.000 2.152 352 K HA -0.161 4.158 4.320 -0.003 0.000 0.206 352 K C 2.175 178.738 176.600 -0.061 0.000 1.048 352 K CA 1.043 57.349 56.287 0.033 0.000 0.933 352 K CB -0.283 32.243 32.500 0.042 0.000 0.721 352 K HN 0.235 nan 8.250 nan 0.000 0.447 353 A N 0.428 123.173 122.820 -0.125 0.000 2.015 353 A HA -0.073 4.245 4.320 -0.003 0.000 0.219 353 A C 1.847 179.280 177.584 -0.253 0.000 1.163 353 A CA 1.090 53.015 52.037 -0.186 0.000 0.646 353 A CB -0.205 18.658 19.000 -0.227 0.000 0.806 353 A HN 0.250 nan 8.150 nan 0.000 0.448 354 L N -3.386 117.658 121.223 -0.297 0.000 2.408 354 L HA 0.198 4.537 4.340 -0.003 0.000 0.215 354 L C 0.464 177.310 176.870 -0.039 0.000 1.081 354 L CA 0.339 55.013 54.840 -0.278 0.000 0.840 354 L CB 0.282 42.074 42.059 -0.446 0.000 1.002 354 L HN 0.462 nan 8.230 nan 0.000 0.468 355 Y N 0.045 120.255 120.300 -0.149 0.000 2.400 355 Y HA 0.164 4.712 4.550 -0.003 0.000 0.335 355 Y C 1.144 176.996 175.900 -0.080 0.000 1.066 355 Y CA -1.287 56.752 58.100 -0.102 0.000 1.285 355 Y CB 0.918 39.319 38.460 -0.099 0.000 1.103 355 Y HN 0.042 nan 8.280 nan 0.000 0.490 356 S N 1.341 116.844 115.700 -0.329 0.000 2.440 356 S HA -0.149 4.320 4.470 -0.003 0.000 0.240 356 S C 1.741 176.081 174.600 -0.434 0.000 1.014 356 S CA 1.199 59.217 58.200 -0.303 0.000 0.980 356 S CB -0.237 62.837 63.200 -0.211 0.000 0.775 356 S HN 0.886 nan 8.310 nan 0.000 0.499 357 G N 0.829 109.094 108.800 -0.892 0.000 3.181 357 G HA2 0.496 4.454 3.960 -0.003 0.000 0.219 357 G HA3 0.496 4.454 3.960 -0.003 0.000 0.219 357 G C 0.277 174.952 174.900 -0.375 0.000 1.182 357 G CA 0.009 44.689 45.100 -0.699 0.000 0.791 357 G HN 0.724 nan 8.290 nan 0.000 0.537 358 A N 0.141 122.833 122.820 -0.213 0.000 2.450 358 A HA 0.722 5.040 4.320 -0.003 0.000 0.255 358 A C 0.403 178.004 177.584 0.027 0.000 1.096 358 A CA 0.536 52.605 52.037 0.053 0.000 0.778 358 A CB 0.464 19.548 19.000 0.141 0.000 1.031 358 A HN 1.173 nan 8.150 nan 0.000 0.494 359 A N 2.062 124.918 122.820 0.060 0.000 2.549 359 A HA 0.752 5.071 4.320 -0.003 0.000 0.297 359 A C 0.204 177.887 177.584 0.165 0.000 1.061 359 A CA 0.008 52.106 52.037 0.102 0.000 0.690 359 A CB 0.467 19.528 19.000 0.101 0.000 1.287 359 A HN 1.812 nan 8.150 nan 0.000 0.402 360 T N -0.310 114.315 114.554 0.118 0.000 2.906 360 T HA 0.559 4.908 4.350 -0.003 0.000 0.320 360 T C 0.650 175.395 174.700 0.075 0.000 1.088 360 T CA 0.658 62.818 62.100 0.100 0.000 1.120 360 T CB 0.839 69.747 68.868 0.067 0.000 1.000 360 T HN 2.577 nan 8.240 nan 0.000 0.550 361 G N 0.829 109.617 108.800 -0.020 0.000 2.369 361 G HA2 0.380 4.338 3.960 -0.003 0.000 0.307 361 G HA3 0.380 4.338 3.960 -0.003 0.000 0.307 361 G C -0.857 173.775 174.900 -0.446 0.000 1.327 361 G CA -0.666 44.272 45.100 -0.270 0.000 0.963 361 G HN 0.888 nan 8.290 nan 0.000 0.590 362 T N 0.786 114.998 114.554 -0.571 0.000 2.767 362 T HA 0.610 4.958 4.350 -0.003 0.000 0.284 362 T C -1.213 173.077 174.700 -0.684 0.000 0.973 362 T CA 0.080 61.920 62.100 -0.433 0.000 0.996 362 T CB 0.887 69.624 68.868 -0.218 0.000 0.927 362 T HN 0.402 nan 8.240 nan 0.000 0.456 363 Y N 1.941 122.195 120.300 -0.076 0.000 2.345 363 Y HA 0.414 4.963 4.550 -0.003 0.000 0.331 363 Y C 1.039 176.914 175.900 -0.042 0.000 0.959 363 Y CA -1.088 56.982 58.100 -0.050 0.000 1.204 363 Y CB 0.993 39.414 38.460 -0.065 0.000 1.135 363 Y HN 0.700 nan 8.280 nan 0.000 0.477 364 S N 0.376 116.075 115.700 -0.003 0.000 2.593 364 S HA 0.045 4.514 4.470 -0.003 0.000 0.269 364 S C 1.258 175.653 174.600 -0.342 0.000 1.334 364 S CA -0.103 58.019 58.200 -0.130 0.000 1.015 364 S CB 1.140 64.274 63.200 -0.111 0.000 0.912 364 S HN 0.764 nan 8.310 nan 0.000 0.541 365 S N 0.820 116.139 115.700 -0.635 0.000 2.507 365 S HA -0.098 4.370 4.470 -0.003 0.000 0.235 365 S C 1.549 175.809 174.600 -0.567 0.000 0.988 365 S CA 0.689 58.126 58.200 -1.272 0.000 0.944 365 S CB -0.953 61.685 63.200 -0.937 0.000 0.762 365 S HN 1.032 nan 8.310 nan 0.000 0.526 366 S N 1.249 116.787 115.700 -0.269 0.000 2.548 366 S HA 0.196 4.664 4.470 -0.003 0.000 0.215 366 S C 0.847 175.421 174.600 -0.043 0.000 0.976 366 S CA -0.069 58.063 58.200 -0.113 0.000 0.908 366 S CB -0.453 62.699 63.200 -0.079 0.000 0.781 366 S HN 0.654 nan 8.310 nan 0.000 0.519 367 S N 1.033 116.718 115.700 -0.025 0.000 2.592 367 S HA 0.397 4.865 4.470 -0.003 0.000 0.271 367 S C 1.009 175.653 174.600 0.073 0.000 1.326 367 S CA -0.337 57.891 58.200 0.047 0.000 1.024 367 S CB 1.247 64.511 63.200 0.106 0.000 0.921 367 S HN 0.140 nan 8.310 nan 0.000 0.527 368 S N 1.890 117.622 115.700 0.054 0.000 2.368 368 S HA -0.092 4.376 4.470 -0.003 0.000 0.225 368 S C 1.967 176.543 174.600 -0.041 0.000 1.030 368 S CA 1.791 60.006 58.200 0.025 0.000 0.999 368 S CB -0.875 62.344 63.200 0.031 0.000 0.844 368 S HN 0.895 nan 8.310 nan 0.000 0.459 369 T N 0.829 115.349 114.554 -0.056 0.000 2.684 369 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 369 T C 1.519 175.998 174.700 -0.368 0.000 1.036 369 T CA 1.592 63.509 62.100 -0.305 0.000 1.148 369 T CB -0.550 68.026 68.868 -0.486 0.000 0.863 369 T HN 0.498 nan 8.240 nan 0.000 0.436 370 Y N 2.322 122.461 120.300 -0.268 0.000 2.053 370 Y HA -0.244 4.304 4.550 -0.003 0.000 0.277 370 Y C 2.725 178.513 175.900 -0.187 0.000 1.159 370 Y CA 1.791 59.759 58.100 -0.220 0.000 1.125 370 Y CB -0.644 37.763 38.460 -0.090 0.000 0.969 370 Y HN 0.134 nan 8.280 nan 0.000 0.492 371 S N -0.404 115.360 115.700 0.106 0.000 2.374 371 S HA -0.256 4.212 4.470 -0.003 0.000 0.227 371 S C 2.166 176.691 174.600 -0.126 0.000 1.037 371 S CA 1.535 59.753 58.200 0.031 0.000 1.024 371 S CB -0.666 62.567 63.200 0.056 0.000 0.861 371 S HN 0.512 nan 8.310 nan 0.000 0.456 372 S N 1.335 116.894 115.700 -0.235 0.000 2.356 372 S HA 0.007 4.476 4.470 -0.003 0.000 0.223 372 S C 1.826 176.178 174.600 -0.413 0.000 1.032 372 S CA 1.082 59.075 58.200 -0.345 0.000 1.005 372 S CB -0.382 62.474 63.200 -0.574 0.000 0.867 372 S HN 0.393 nan 8.310 nan 0.000 0.449 373 I N 1.452 121.700 120.570 -0.536 0.000 2.163 373 I HA -0.155 4.014 4.170 -0.003 0.000 0.240 373 I C 2.504 178.498 176.117 -0.205 0.000 1.081 373 I CA 1.174 62.237 61.300 -0.394 0.000 1.353 373 I CB -0.564 37.157 38.000 -0.465 0.000 1.054 373 I HN 0.261 nan 8.210 nan 0.000 0.407 374 V N -1.424 118.321 119.914 -0.282 0.000 2.392 374 V HA -0.242 3.877 4.120 -0.003 0.000 0.249 374 V C 2.334 178.433 176.094 0.007 0.000 1.059 374 V CA 2.307 64.538 62.300 -0.115 0.000 1.051 374 V CB -0.904 30.775 31.823 -0.240 0.000 0.658 374 V HN 0.369 nan 8.190 nan 0.000 0.455 375 S N 1.374 117.059 115.700 -0.024 0.000 2.368 375 S HA 0.020 4.489 4.470 -0.003 0.000 0.224 375 S C 2.321 176.950 174.600 0.049 0.000 1.029 375 S CA 1.532 59.749 58.200 0.028 0.000 0.988 375 S CB -0.768 62.440 63.200 0.012 0.000 0.838 375 S HN 1.000 nan 8.310 nan 0.000 0.462 376 A N 1.428 124.255 122.820 0.011 0.000 1.902 376 A HA -0.048 4.271 4.320 -0.003 0.000 0.217 376 A C 2.367 180.003 177.584 0.086 0.000 1.181 376 A CA 1.577 53.628 52.037 0.022 0.000 0.623 376 A CB -0.979 18.005 19.000 -0.027 0.000 0.818 376 A HN 0.337 nan 8.150 nan 0.000 0.443 377 V N 0.201 120.188 119.914 0.122 0.000 2.295 377 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 377 V C 2.577 178.825 176.094 0.257 0.000 1.049 377 V CA 2.458 64.905 62.300 0.245 0.000 1.024 377 V CB -0.642 31.395 31.823 0.358 0.000 0.648 377 V HN 0.630 nan 8.190 nan 0.000 0.447 378 K N 0.570 121.099 120.400 0.214 0.000 2.032 378 K HA -0.169 4.149 4.320 -0.003 0.000 0.209 378 K C 2.104 178.832 176.600 0.214 0.000 1.048 378 K CA 2.304 58.728 56.287 0.228 0.000 0.927 378 K CB -0.909 31.716 32.500 0.208 0.000 0.712 378 K HN 0.509 nan 8.250 nan 0.000 0.441 379 T N 0.547 115.208 114.554 0.179 0.000 2.746 379 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 379 T C 1.470 176.283 174.700 0.188 0.000 1.039 379 T CA 1.424 63.618 62.100 0.156 0.000 1.142 379 T CB -0.483 68.451 68.868 0.110 0.000 0.866 379 T HN 0.249 nan 8.240 nan 0.000 0.444 380 F N 2.382 122.353 119.950 0.035 0.000 2.075 380 F HA 0.046 4.572 4.527 -0.003 0.000 0.297 380 F C 2.487 178.349 175.800 0.103 0.000 1.113 380 F CA 0.819 58.827 58.000 0.014 0.000 1.218 380 F CB -1.028 37.993 39.000 0.034 0.000 0.984 380 F HN 0.144 nan 8.300 nan 0.000 0.472 381 A N 0.215 123.107 122.820 0.121 0.000 1.865 381 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 381 A C 2.021 179.653 177.584 0.080 0.000 1.191 381 A CA 2.201 54.208 52.037 -0.049 0.000 0.623 381 A CB -1.283 17.448 19.000 -0.448 0.000 0.826 381 A HN 0.440 nan 8.150 nan 0.000 0.444 382 D N -0.512 119.999 120.400 0.184 0.000 2.182 382 D HA -0.077 4.561 4.640 -0.003 0.000 0.201 382 D C 2.024 178.395 176.300 0.117 0.000 0.986 382 D CA 1.360 55.501 54.000 0.234 0.000 0.847 382 D CB -0.650 40.277 40.800 0.212 0.000 0.942 382 D HN 0.458 nan 8.370 nan 0.000 0.467 383 G N -0.393 108.418 108.800 0.019 0.000 2.422 383 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.218 383 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.218 383 G C 1.384 176.193 174.900 -0.151 0.000 1.146 383 G CA 0.229 45.265 45.100 -0.106 0.000 0.769 383 G HN 0.217 nan 8.290 nan 0.000 0.547 384 F N 0.558 120.454 119.950 -0.090 0.000 2.186 384 F HA -0.034 4.492 4.527 -0.003 0.000 0.299 384 F C 2.806 178.604 175.800 -0.003 0.000 1.090 384 F CA 0.661 58.619 58.000 -0.070 0.000 1.307 384 F CB -0.446 38.483 39.000 -0.119 0.000 1.019 384 F HN -0.025 nan 8.300 nan 0.000 0.489 385 V N -1.184 118.865 119.914 0.225 0.000 2.427 385 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 385 V C 2.209 178.320 176.094 0.029 0.000 1.051 385 V CA 2.028 64.441 62.300 0.189 0.000 1.048 385 V CB -0.836 31.153 31.823 0.276 0.000 0.666 385 V HN 0.274 nan 8.190 nan 0.000 0.456 386 S N -0.195 115.486 115.700 -0.031 0.000 2.402 386 S HA -0.039 4.429 4.470 -0.003 0.000 0.229 386 S C 1.874 176.339 174.600 -0.225 0.000 1.021 386 S CA 1.215 59.318 58.200 -0.161 0.000 0.974 386 S CB -0.275 62.852 63.200 -0.122 0.000 0.800 386 S HN 0.501 nan 8.310 nan 0.000 0.484 387 I N 0.987 121.480 120.570 -0.127 0.000 2.226 387 I HA -0.158 4.010 4.170 -0.003 0.000 0.245 387 I C 2.194 178.177 176.117 -0.223 0.000 1.100 387 I CA 0.845 62.073 61.300 -0.121 0.000 1.374 387 I CB -0.361 37.669 38.000 0.050 0.000 1.057 387 I HN 0.136 nan 8.210 nan 0.000 0.413 388 V N 0.656 120.500 119.914 -0.118 0.000 2.233 388 V HA -0.344 3.775 4.120 -0.003 0.000 0.247 388 V C 2.499 178.462 176.094 -0.219 0.000 1.050 388 V CA 2.353 64.654 62.300 0.002 0.000 1.010 388 V CB -0.670 31.280 31.823 0.213 0.000 0.637 388 V HN 0.522 nan 8.190 nan 0.000 0.444 389 E N -0.152 119.677 120.200 -0.618 0.000 2.097 389 E HA -0.267 4.082 4.350 -0.003 0.000 0.196 389 E C 2.145 178.278 176.600 -0.779 0.000 1.000 389 E CA 2.071 57.667 56.400 -1.340 0.000 0.804 389 E CB -0.191 28.600 29.700 -1.516 0.000 0.740 389 E HN 0.637 nan 8.360 nan 0.000 0.454 390 T N 0.014 114.197 114.554 -0.619 0.000 2.833 390 T HA -0.126 4.222 4.350 -0.003 0.000 0.269 390 T C 1.185 175.494 174.700 -0.652 0.000 1.054 390 T CA 1.314 63.032 62.100 -0.637 0.000 1.135 390 T CB -0.195 68.206 68.868 -0.779 0.000 0.869 390 T HN 0.326 nan 8.240 nan 0.000 0.466 391 H N -0.075 118.854 119.070 -0.235 0.000 2.586 391 H HA 0.580 5.135 4.556 -0.003 0.000 0.273 391 H C 1.118 176.473 175.328 0.044 0.000 0.997 391 H CA -0.264 55.692 56.048 -0.154 0.000 1.177 391 H CB -0.193 29.272 29.762 -0.495 0.000 1.471 391 H HN 0.318 nan 8.280 nan 0.000 0.538 392 A N 1.417 124.278 122.820 0.069 0.000 2.406 392 A HA 0.497 4.815 4.320 -0.003 0.000 0.243 392 A C 0.748 178.368 177.584 0.060 0.000 1.082 392 A CA 0.205 52.258 52.037 0.027 0.000 0.786 392 A CB 0.136 19.251 19.000 0.191 0.000 1.029 392 A HN 0.370 nan 8.150 nan 0.000 0.495 393 A N 0.558 123.401 122.820 0.037 0.000 2.346 393 A HA 0.450 4.769 4.320 -0.003 0.000 0.252 393 A C 1.642 179.276 177.584 0.083 0.000 1.089 393 A CA 0.340 52.405 52.037 0.046 0.000 0.797 393 A CB -0.218 18.795 19.000 0.021 0.000 1.047 393 A HN 1.940 nan 8.150 nan 0.000 0.494 394 S N 0.758 116.496 115.700 0.064 0.000 2.400 394 S HA -0.220 4.248 4.470 -0.003 0.000 0.232 394 S C 1.151 175.801 174.600 0.084 0.000 1.025 394 S CA 1.565 59.810 58.200 0.075 0.000 0.993 394 S CB -0.579 62.648 63.200 0.046 0.000 0.808 394 S HN 0.948 nan 8.310 nan 0.000 0.478 395 N N 1.231 119.970 118.700 0.066 0.000 2.336 395 N HA 0.231 4.969 4.740 -0.003 0.000 0.189 395 N C 1.191 176.738 175.510 0.062 0.000 1.113 395 N CA 0.750 53.834 53.050 0.057 0.000 0.858 395 N CB -0.278 38.238 38.487 0.049 0.000 0.970 395 N HN 0.701 nan 8.380 nan 0.000 0.471 396 G N -1.010 107.846 108.800 0.093 0.000 2.179 396 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.220 396 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.220 396 G C -0.254 174.727 174.900 0.136 0.000 0.990 396 G CA 0.061 45.217 45.100 0.093 0.000 0.646 396 G HN 0.389 nan 8.290 nan 0.000 0.517 397 S N 0.525 116.297 115.700 0.120 0.000 2.537 397 S HA 0.478 4.947 4.470 -0.003 0.000 0.286 397 S C 0.501 175.054 174.600 -0.078 0.000 1.299 397 S CA 0.243 58.528 58.200 0.141 0.000 1.067 397 S CB 0.374 63.612 63.200 0.064 0.000 0.864 397 S HN 0.437 nan 8.310 nan 0.000 0.494 398 L N 3.127 124.208 121.223 -0.237 0.000 2.325 398 L HA 0.464 4.803 4.340 -0.003 0.000 0.281 398 L C 0.447 176.981 176.870 -0.559 0.000 1.004 398 L CA -0.448 53.949 54.840 -0.739 0.000 0.823 398 L CB 1.746 43.235 42.059 -0.951 0.000 1.236 398 L HN 0.515 nan 8.230 nan 0.000 0.415 399 S N 0.996 116.453 115.700 -0.404 0.000 2.694 399 S HA 0.175 4.643 4.470 -0.003 0.000 0.278 399 S C 0.948 175.498 174.600 -0.083 0.000 1.152 399 S CA -0.273 57.828 58.200 -0.165 0.000 1.010 399 S CB 1.597 64.793 63.200 -0.007 0.000 1.104 399 S HN 0.794 nan 8.310 nan 0.000 0.547 400 E N -0.174 119.891 120.200 -0.226 0.000 2.033 400 E HA 0.017 4.365 4.350 -0.003 0.000 0.189 400 E C 0.147 176.416 176.600 -0.553 0.000 0.979 400 E CA 0.733 56.868 56.400 -0.440 0.000 0.802 400 E CB 0.036 29.319 29.700 -0.695 0.000 0.763 400 E HN 0.623 nan 8.360 nan 0.000 0.449 401 Q N -0.801 118.680 119.800 -0.532 0.000 2.495 401 Q HA 0.437 4.775 4.340 -0.003 0.000 0.283 401 Q C -1.233 174.620 176.000 -0.244 0.000 1.097 401 Q CA -0.989 54.476 55.803 -0.563 0.000 0.836 401 Q CB 1.977 30.286 28.738 -0.714 0.000 1.426 401 Q HN 0.126 nan 8.270 nan 0.000 0.459 402 F N -1.931 117.695 119.950 -0.540 0.000 2.561 402 F HA 0.406 4.931 4.527 -0.003 0.000 0.313 402 F C -0.754 174.753 175.800 -0.487 0.000 1.126 402 F CA -1.497 56.202 58.000 -0.502 0.000 0.918 402 F CB 0.885 39.495 39.000 -0.651 0.000 1.199 402 F HN 0.405 nan 8.300 nan 0.000 0.444 403 D N 3.318 123.549 120.400 -0.282 0.000 2.493 403 D HA 0.029 4.667 4.640 -0.003 0.000 0.240 403 D C 1.354 177.409 176.300 -0.407 0.000 1.142 403 D CA 0.289 54.098 54.000 -0.318 0.000 0.872 403 D CB 1.140 41.824 40.800 -0.194 0.000 1.173 403 D HN 0.781 nan 8.370 nan 0.000 0.467 404 K N 1.209 121.324 120.400 -0.474 0.000 2.281 404 K HA -0.130 4.189 4.320 -0.003 0.000 0.203 404 K C 1.046 177.509 176.600 -0.228 0.000 1.046 404 K CA 1.116 57.088 56.287 -0.525 0.000 0.938 404 K CB 0.074 32.275 32.500 -0.497 0.000 0.737 404 K HN 0.218 nan 8.250 nan 0.000 0.458 405 S N 1.328 116.932 115.700 -0.161 0.000 2.517 405 S HA -0.052 4.416 4.470 -0.003 0.000 0.228 405 S C 1.090 175.648 174.600 -0.070 0.000 1.060 405 S CA 0.761 58.913 58.200 -0.081 0.000 0.937 405 S CB 0.159 63.324 63.200 -0.058 0.000 0.840 405 S HN 0.653 nan 8.310 nan 0.000 0.546 406 D N -0.207 120.140 120.400 -0.090 0.000 2.433 406 D HA 0.260 4.898 4.640 -0.003 0.000 0.211 406 D C 1.194 177.445 176.300 -0.081 0.000 1.114 406 D CA 0.745 54.711 54.000 -0.057 0.000 0.837 406 D CB -0.230 40.548 40.800 -0.037 0.000 0.984 406 D HN 0.387 nan 8.370 nan 0.000 0.505 407 G N 0.417 109.101 108.800 -0.193 0.000 2.168 407 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.263 407 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.263 407 G C -0.251 174.576 174.900 -0.122 0.000 0.977 407 G CA 0.308 45.186 45.100 -0.369 0.000 0.659 407 G HN 0.429 nan 8.290 nan 0.000 0.533 408 D N 1.114 121.479 120.400 -0.058 0.000 2.372 408 D HA 0.332 4.970 4.640 -0.003 0.000 0.243 408 D C 0.889 177.181 176.300 -0.013 0.000 1.121 408 D CA 0.066 54.058 54.000 -0.012 0.000 0.898 408 D CB 0.579 41.359 40.800 -0.035 0.000 1.202 408 D HN 0.501 nan 8.370 nan 0.000 0.428 409 E N 0.471 120.688 120.200 0.029 0.000 2.392 409 E HA 0.327 4.675 4.350 -0.003 0.000 0.264 409 E C -0.030 176.508 176.600 -0.103 0.000 1.024 409 E CA -0.058 56.361 56.400 0.032 0.000 0.903 409 E CB 0.788 30.521 29.700 0.055 0.000 0.963 409 E HN 0.333 nan 8.360 nan 0.000 0.432 410 L N -0.458 120.649 121.223 -0.194 0.000 2.502 410 L HA 0.700 5.038 4.340 -0.003 0.000 0.253 410 L C 0.038 176.598 176.870 -0.516 0.000 1.070 410 L CA -0.847 53.787 54.840 -0.343 0.000 0.871 410 L CB 1.738 43.596 42.059 -0.334 0.000 1.487 410 L HN 0.671 nan 8.230 nan 0.000 0.408 411 S N -0.128 115.106 115.700 -0.775 0.000 3.486 411 S HA -0.154 4.314 4.470 -0.003 0.000 0.632 411 S C 0.276 174.487 174.600 -0.648 0.000 2.553 411 S CA 0.502 58.100 58.200 -1.003 0.000 2.974 411 S CB -1.598 60.928 63.200 -1.124 0.000 0.320 411 S HN 2.398 nan 8.310 nan 0.000 1.613 412 A N 2.042 124.446 122.820 -0.693 0.000 2.524 412 A HA 0.448 4.766 4.320 -0.003 0.000 0.250 412 A C 0.663 178.045 177.584 -0.336 0.000 1.078 412 A CA 0.812 52.503 52.037 -0.577 0.000 0.761 412 A CB -0.405 18.086 19.000 -0.848 0.000 1.012 412 A HN 0.873 nan 8.150 nan 0.000 0.500 413 R N 2.259 122.614 120.500 -0.242 0.000 2.577 413 R HA 0.314 4.652 4.340 -0.003 0.000 0.269 413 R C -0.906 175.327 176.300 -0.113 0.000 1.084 413 R CA -0.315 55.675 56.100 -0.184 0.000 1.163 413 R CB 0.292 30.477 30.300 -0.192 0.000 1.100 413 R HN 0.647 nan 8.270 nan 0.000 0.547 414 D N 0.408 120.765 120.400 -0.072 0.000 2.755 414 D HA -0.186 4.452 4.640 -0.003 0.000 0.227 414 D C -0.674 175.752 176.300 0.210 0.000 1.211 414 D CA 0.843 54.934 54.000 0.153 0.000 0.663 414 D CB -0.591 40.238 40.800 0.048 0.000 0.983 414 D HN 0.394 nan 8.370 nan 0.000 0.407 415 L N 0.687 121.913 121.223 0.004 0.000 2.369 415 L HA 0.066 4.405 4.340 -0.003 0.000 0.279 415 L C 1.740 178.717 176.870 0.177 0.000 1.108 415 L CA 0.177 55.078 54.840 0.102 0.000 0.852 415 L CB 0.886 42.965 42.059 0.034 0.000 1.169 415 L HN 0.041 nan 8.230 nan 0.000 0.452 416 T N 3.690 118.451 114.554 0.345 0.000 2.685 416 T HA -0.267 4.082 4.350 -0.003 0.000 0.268 416 T C 1.190 176.119 174.700 0.382 0.000 1.034 416 T CA 2.004 64.346 62.100 0.405 0.000 1.149 416 T CB -0.479 68.566 68.868 0.294 0.000 0.860 416 T HN 0.800 nan 8.240 nan 0.000 0.449 417 W N 2.168 123.546 121.300 0.131 0.000 2.338 417 W HA -0.096 4.563 4.660 -0.003 0.000 0.304 417 W C 2.504 179.085 176.519 0.103 0.000 1.212 417 W CA 0.724 58.141 57.345 0.121 0.000 1.264 417 W CB -1.105 28.433 29.460 0.131 0.000 1.142 417 W HN 0.218 nan 8.180 nan 0.000 0.512 418 S N -0.254 115.536 115.700 0.149 0.000 2.370 418 S HA -0.258 4.210 4.470 -0.003 0.000 0.226 418 S C 1.639 176.208 174.600 -0.051 0.000 1.033 418 S CA 1.924 60.087 58.200 -0.062 0.000 1.011 418 S CB -0.896 62.117 63.200 -0.312 0.000 0.852 418 S HN 0.287 nan 8.310 nan 0.000 0.457 419 Y N 1.557 121.943 120.300 0.142 0.000 2.224 419 Y HA -0.024 4.524 4.550 -0.003 0.000 0.289 419 Y C 2.621 178.598 175.900 0.128 0.000 1.146 419 Y CA 0.417 58.577 58.100 0.100 0.000 1.182 419 Y CB -0.993 37.515 38.460 0.080 0.000 0.983 419 Y HN 0.264 nan 8.280 nan 0.000 0.524 420 A N 0.088 123.101 122.820 0.320 0.000 1.898 420 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 420 A C 2.466 180.221 177.584 0.286 0.000 1.181 420 A CA 1.619 53.818 52.037 0.270 0.000 0.620 420 A CB -1.213 17.941 19.000 0.257 0.000 0.819 420 A HN 0.378 nan 8.150 nan 0.000 0.442 421 A N -0.288 122.733 122.820 0.336 0.000 1.978 421 A HA -0.078 4.241 4.320 -0.003 0.000 0.220 421 A C 2.115 179.831 177.584 0.221 0.000 1.170 421 A CA 1.647 53.862 52.037 0.295 0.000 0.636 421 A CB -0.493 18.650 19.000 0.238 0.000 0.810 421 A HN 0.552 nan 8.150 nan 0.000 0.448 422 L N -0.219 121.119 121.223 0.192 0.000 2.056 422 L HA -0.069 4.269 4.340 -0.003 0.000 0.207 422 L C 2.243 179.196 176.870 0.139 0.000 1.078 422 L CA 1.807 56.746 54.840 0.165 0.000 0.749 422 L CB -1.125 41.017 42.059 0.137 0.000 0.901 422 L HN 0.446 nan 8.230 nan 0.000 0.433 423 L N -0.028 121.277 121.223 0.137 0.000 2.046 423 L HA -0.228 4.111 4.340 -0.003 0.000 0.208 423 L C 2.664 179.597 176.870 0.105 0.000 1.077 423 L CA 1.964 56.863 54.840 0.099 0.000 0.747 423 L CB -0.950 41.162 42.059 0.088 0.000 0.896 423 L HN 0.425 nan 8.230 nan 0.000 0.432 424 T N -2.834 111.808 114.554 0.147 0.000 2.812 424 T HA -0.060 4.288 4.350 -0.003 0.000 0.264 424 T C 1.974 176.754 174.700 0.133 0.000 1.042 424 T CA 0.796 62.985 62.100 0.149 0.000 1.140 424 T CB -0.378 68.615 68.868 0.208 0.000 0.870 424 T HN 0.281 nan 8.240 nan 0.000 0.445 425 A N 2.261 125.177 122.820 0.160 0.000 1.940 425 A HA -0.155 4.164 4.320 -0.003 0.000 0.219 425 A C 2.441 180.073 177.584 0.079 0.000 1.176 425 A CA 1.778 53.931 52.037 0.194 0.000 0.631 425 A CB -1.106 18.048 19.000 0.255 0.000 0.814 425 A HN 0.690 nan 8.150 nan 0.000 0.446 426 N N -0.332 118.401 118.700 0.055 0.000 2.142 426 N HA -0.144 4.594 4.740 -0.003 0.000 0.186 426 N C 1.659 177.136 175.510 -0.055 0.000 1.023 426 N CA 1.401 54.440 53.050 -0.018 0.000 0.852 426 N CB -0.272 38.224 38.487 0.014 0.000 0.998 426 N HN 0.686 nan 8.380 nan 0.000 0.424 427 N N 0.192 118.888 118.700 -0.007 0.000 2.058 427 N HA -0.102 4.636 4.740 -0.003 0.000 0.191 427 N C 1.721 177.213 175.510 -0.031 0.000 1.037 427 N CA 0.788 53.835 53.050 -0.004 0.000 0.848 427 N CB 0.083 38.588 38.487 0.031 0.000 1.021 427 N HN 0.199 nan 8.380 nan 0.000 0.422 428 R N 1.247 121.733 120.500 -0.023 0.000 2.091 428 R HA -0.127 4.211 4.340 -0.003 0.000 0.238 428 R C 2.142 178.354 176.300 -0.147 0.000 1.136 428 R CA 0.961 57.044 56.100 -0.029 0.000 0.959 428 R CB -0.922 29.407 30.300 0.048 0.000 0.856 428 R HN 0.352 nan 8.270 nan 0.000 0.437 429 R N 0.968 121.203 120.500 -0.443 0.000 2.117 429 R HA -0.099 4.239 4.340 -0.003 0.000 0.243 429 R C 0.932 177.071 176.300 -0.268 0.000 1.143 429 R CA 1.684 57.319 56.100 -0.775 0.000 0.968 429 R CB -0.059 29.731 30.300 -0.849 0.000 0.863 429 R HN 0.169 nan 8.270 nan 0.000 0.444 430 N N -0.237 118.378 118.700 -0.142 0.000 2.322 430 N HA 0.040 4.778 4.740 -0.003 0.000 0.194 430 N C -0.416 175.106 175.510 0.021 0.000 1.126 430 N CA 0.549 53.575 53.050 -0.040 0.000 0.845 430 N CB 0.975 39.445 38.487 -0.028 0.000 0.976 430 N HN 0.066 nan 8.380 nan 0.000 0.475 431 S N -0.864 114.859 115.700 0.039 0.000 3.482 431 S HA -0.120 4.349 4.470 -0.003 0.000 0.294 431 S C -0.094 174.538 174.600 0.054 0.000 1.244 431 S CA 0.265 58.537 58.200 0.120 0.000 0.911 431 S CB -1.412 61.924 63.200 0.227 0.000 1.070 431 S HN 0.120 nan 8.310 nan 0.000 0.614 432 V N 2.595 122.516 119.914 0.011 0.000 2.348 432 V HA 0.531 4.650 4.120 -0.003 0.000 0.270 432 V C 0.587 176.671 176.094 -0.017 0.000 1.037 432 V CA -0.112 62.193 62.300 0.008 0.000 0.872 432 V CB 1.127 32.961 31.823 0.018 0.000 1.002 432 V HN 0.409 nan 8.190 nan 0.000 0.464 433 V N 4.406 124.286 119.914 -0.057 0.000 2.975 433 V HA 0.805 4.923 4.120 -0.003 0.000 0.318 433 V C -2.291 173.798 176.094 -0.008 0.000 1.077 433 V CA -2.164 60.099 62.300 -0.063 0.000 1.000 433 V CB 1.719 33.356 31.823 -0.309 0.000 1.066 433 V HN 0.671 nan 8.190 nan 0.000 0.452 434 P HA 0.497 nan 4.420 nan 0.000 0.279 434 P C -2.910 174.394 177.300 0.006 0.000 1.252 434 P CA -1.991 61.133 63.100 0.041 0.000 0.811 434 P CB 0.036 31.791 31.700 0.092 0.000 1.035 435 P HA -0.000 nan 4.420 nan 0.000 0.266 435 P C 0.347 177.667 177.300 0.034 0.000 1.193 435 P CA 0.273 63.400 63.100 0.045 0.000 0.770 435 P CB 0.182 31.932 31.700 0.084 0.000 0.836 436 S N 3.067 118.762 115.700 -0.009 0.000 2.579 436 S HA 0.133 4.601 4.470 -0.003 0.000 0.275 436 S C 0.583 175.208 174.600 0.041 0.000 1.345 436 S CA -0.543 57.615 58.200 -0.071 0.000 1.031 436 S CB -0.037 63.083 63.200 -0.132 0.000 0.892 436 S HN 0.684 nan 8.310 nan 0.000 0.529 437 W N 2.324 123.589 121.300 -0.058 0.000 3.005 437 W HA 0.423 5.082 4.660 -0.002 0.000 0.374 437 W C 0.546 177.042 176.519 -0.039 0.000 1.076 437 W CA -0.290 57.031 57.345 -0.039 0.000 1.794 437 W CB -1.041 28.394 29.460 -0.042 0.000 1.113 437 W HN 1.169 nan 8.180 nan 0.000 0.584 438 G N 2.073 110.705 108.800 -0.280 0.000 2.142 438 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.225 438 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.225 438 G C 0.835 175.416 174.900 -0.531 0.000 1.015 438 G CA 0.326 45.261 45.100 -0.274 0.000 0.716 438 G HN 0.319 nan 8.290 nan 0.000 0.508 439 E N 0.727 120.277 120.200 -1.082 0.000 2.160 439 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 439 E C 2.549 178.901 176.600 -0.414 0.000 0.991 439 E CA 2.128 57.886 56.400 -1.070 0.000 0.810 439 E CB -0.368 28.670 29.700 -1.102 0.000 0.742 439 E HN 0.800 nan 8.360 nan 0.000 0.466 440 T N -2.125 112.236 114.554 -0.323 0.000 3.051 440 T HA -0.011 4.338 4.350 -0.003 0.000 0.269 440 T C 1.486 176.119 174.700 -0.111 0.000 1.127 440 T CA 1.209 63.206 62.100 -0.171 0.000 1.107 440 T CB -0.100 68.683 68.868 -0.142 0.000 0.898 440 T HN -0.013 nan 8.240 nan 0.000 0.517 441 S N 0.437 116.071 115.700 -0.111 0.000 2.663 441 S HA 0.687 5.156 4.470 -0.003 0.000 0.243 441 S C 0.761 175.357 174.600 -0.007 0.000 1.009 441 S CA -0.179 57.992 58.200 -0.050 0.000 0.988 441 S CB 0.779 63.953 63.200 -0.043 0.000 0.896 441 S HN 0.712 nan 8.310 nan 0.000 0.502 442 A N 1.502 124.325 122.820 0.005 0.000 3.106 442 A HA 0.553 4.872 4.320 -0.003 0.000 0.227 442 A C 0.793 178.497 177.584 0.200 0.000 0.920 442 A CA -0.094 52.029 52.037 0.144 0.000 1.088 442 A CB -0.101 19.031 19.000 0.219 0.000 1.233 442 A HN 0.318 nan 8.150 nan 0.000 0.503 443 S N -1.309 114.438 115.700 0.080 0.000 2.733 443 S HA 0.246 4.714 4.470 -0.003 0.000 0.247 443 S C 0.607 175.220 174.600 0.021 0.000 1.043 443 S CA 0.526 58.757 58.200 0.051 0.000 1.066 443 S CB -0.113 63.095 63.200 0.013 0.000 1.045 443 S HN 0.908 nan 8.310 nan 0.000 0.586 444 S N 2.053 117.770 115.700 0.029 0.000 2.474 444 S HA 0.528 4.997 4.470 -0.003 0.000 0.276 444 S C -0.163 174.451 174.600 0.022 0.000 1.227 444 S CA -0.393 57.818 58.200 0.018 0.000 1.050 444 S CB 0.536 63.746 63.200 0.018 0.000 0.939 444 S HN 0.296 nan 8.310 nan 0.000 0.490 445 V N 7.732 127.655 119.914 0.015 0.000 2.432 445 V HA 0.356 4.474 4.120 -0.003 0.000 0.275 445 V C -1.814 174.299 176.094 0.032 0.000 1.043 445 V CA -1.596 60.717 62.300 0.022 0.000 0.925 445 V CB 0.566 32.403 31.823 0.022 0.000 0.985 445 V HN 0.798 nan 8.190 nan 0.000 0.466 446 P HA 0.171 nan 4.420 nan 0.000 0.269 446 P C 1.114 178.443 177.300 0.049 0.000 1.215 446 P CA -0.022 63.105 63.100 0.045 0.000 0.780 446 P CB 0.698 32.429 31.700 0.052 0.000 0.898 447 G N 1.146 109.972 108.800 0.044 0.000 2.443 447 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.219 447 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.219 447 G C 0.001 174.932 174.900 0.051 0.000 1.131 447 G CA 0.639 45.765 45.100 0.043 0.000 0.775 447 G HN 0.565 nan 8.290 nan 0.000 0.547 448 T N -0.137 114.450 114.554 0.056 0.000 2.928 448 T HA 0.395 4.744 4.350 -0.003 0.000 0.296 448 T C -0.695 174.053 174.700 0.079 0.000 1.000 448 T CA -0.659 61.478 62.100 0.062 0.000 0.989 448 T CB 1.743 70.642 68.868 0.052 0.000 1.005 448 T HN 0.062 nan 8.240 nan 0.000 0.442 449 c N 3.091 121.748 118.600 0.096 0.000 2.452 449 c HA 0.859 5.428 4.570 -0.003 0.000 0.379 449 c C 0.971 175.132 174.090 0.120 0.000 1.275 449 c CA -0.612 55.795 56.329 0.130 0.000 2.056 449 c CB -0.644 41.968 42.510 0.171 0.000 2.506 449 c HN 1.023 nan 8.230 nan 0.000 0.560 450 A N 2.141 125.049 122.820 0.146 0.000 2.350 450 A HA 0.795 5.114 4.320 -0.003 0.000 0.324 450 A C -0.180 177.504 177.584 0.168 0.000 1.118 450 A CA -0.398 51.714 52.037 0.125 0.000 0.783 450 A CB 0.781 19.849 19.000 0.113 0.000 1.236 450 A HN 1.236 nan 8.150 nan 0.000 0.457 451 A N 1.966 124.824 122.820 0.063 0.000 2.415 451 A HA 0.622 4.941 4.320 -0.003 0.000 0.309 451 A C 0.283 177.834 177.584 -0.054 0.000 1.356 451 A CA 0.314 52.320 52.037 -0.051 0.000 0.998 451 A CB -0.334 18.594 19.000 -0.120 0.000 1.145 451 A HN 1.106 nan 8.150 nan 0.000 0.545 452 T N 0.513 115.051 114.554 -0.027 0.000 2.681 452 T HA 0.801 5.150 4.350 -0.003 0.000 0.296 452 T C -0.498 174.165 174.700 -0.061 0.000 1.157 452 T CA 0.302 62.409 62.100 0.011 0.000 1.025 452 T CB 1.504 70.469 68.868 0.162 0.000 1.441 452 T HN 1.718 nan 8.240 nan 0.000 0.504 453 S N -0.233 115.488 115.700 0.035 0.000 2.636 453 S HA 0.856 5.324 4.470 -0.003 0.000 0.268 453 S C -1.690 172.965 174.600 0.090 0.000 1.159 453 S CA -0.211 58.016 58.200 0.044 0.000 0.815 453 S CB 1.100 64.195 63.200 -0.175 0.000 1.130 453 S HN 1.482 nan 8.310 nan 0.000 0.471 454 A N 0.588 123.463 122.820 0.091 0.000 2.515 454 A HA 0.861 5.180 4.320 -0.003 0.000 0.298 454 A C -0.551 177.008 177.584 -0.041 0.000 1.059 454 A CA -0.488 51.599 52.037 0.084 0.000 0.698 454 A CB 1.767 20.892 19.000 0.210 0.000 1.289 454 A HN 1.382 nan 8.150 nan 0.000 0.404 455 S N 0.846 116.482 115.700 -0.106 0.000 2.437 455 S HA 0.623 5.092 4.470 -0.003 0.000 0.305 455 S C 0.774 175.096 174.600 -0.463 0.000 1.109 455 S CA 0.187 58.232 58.200 -0.258 0.000 1.099 455 S CB 0.775 63.865 63.200 -0.183 0.000 1.004 455 S HN 1.369 nan 8.310 nan 0.000 0.475 456 G N 2.089 110.343 108.800 -0.910 0.000 3.380 456 G HA2 0.507 4.465 3.960 -0.003 0.000 0.188 456 G HA3 0.507 4.465 3.960 -0.003 0.000 0.188 456 G C -0.202 174.000 174.900 -1.164 0.000 1.892 456 G CA -0.003 44.034 45.100 -1.772 0.000 0.912 456 G HN 0.775 nan 8.290 nan 0.000 0.609 457 T N -1.440 112.379 114.554 -1.224 0.000 3.012 457 T HA 0.557 4.905 4.350 -0.003 0.000 0.330 457 T C -2.215 172.081 174.700 -0.673 0.000 1.321 457 T CA -0.515 61.171 62.100 -0.690 0.000 1.067 457 T CB 1.111 69.750 68.868 -0.381 0.000 1.235 457 T HN 0.243 nan 8.240 nan 0.000 0.479 458 Y N 1.534 121.747 120.300 -0.146 0.000 2.409 458 Y HA 0.748 5.297 4.550 -0.001 0.000 0.343 458 Y C 0.406 176.264 175.900 -0.069 0.000 0.973 458 Y CA -0.747 57.299 58.100 -0.089 0.000 1.064 458 Y CB 2.413 40.840 38.460 -0.054 0.000 1.207 458 Y HN 0.563 nan 8.280 nan 0.000 0.452 459 S N 1.531 117.285 115.700 0.089 0.000 2.562 459 S HA 0.364 4.832 4.470 -0.003 0.000 0.274 459 S C -1.135 173.472 174.600 0.012 0.000 1.160 459 S CA -0.678 57.540 58.200 0.030 0.000 0.933 459 S CB 1.127 64.322 63.200 -0.007 0.000 1.100 459 S HN 0.627 nan 8.310 nan 0.000 0.468 460 S N 3.279 118.981 115.700 0.004 0.000 2.531 460 S HA 0.515 4.984 4.470 -0.003 0.000 0.279 460 S C -0.277 174.305 174.600 -0.029 0.000 1.305 460 S CA -0.282 57.909 58.200 -0.015 0.000 1.058 460 S CB 0.025 63.214 63.200 -0.018 0.000 0.899 460 S HN 0.581 nan 8.310 nan 0.000 0.493 461 V N 5.166 125.055 119.914 -0.042 0.000 2.532 461 V HA 0.481 4.599 4.120 -0.003 0.000 0.295 461 V C 0.253 176.312 176.094 -0.059 0.000 1.041 461 V CA -0.626 61.643 62.300 -0.053 0.000 0.926 461 V CB 1.939 33.726 31.823 -0.061 0.000 0.992 461 V HN 0.934 nan 8.190 nan 0.000 0.457 462 T N 3.577 118.094 114.554 -0.062 0.000 2.809 462 T HA 0.418 4.766 4.350 -0.003 0.000 0.284 462 T C -0.364 174.282 174.700 -0.090 0.000 0.992 462 T CA -0.325 61.736 62.100 -0.065 0.000 0.957 462 T CB 1.429 70.267 68.868 -0.049 0.000 0.942 462 T HN 0.345 nan 8.240 nan 0.000 0.439 463 V N 4.745 124.596 119.914 -0.104 0.000 2.284 463 V HA 0.162 4.281 4.120 -0.003 0.000 0.260 463 V C 1.697 177.719 176.094 -0.119 0.000 1.084 463 V CA -0.392 61.808 62.300 -0.165 0.000 0.894 463 V CB -0.155 31.549 31.823 -0.199 0.000 1.119 463 V HN 1.125 nan 8.190 nan 0.000 0.484 464 T N 0.210 114.700 114.554 -0.107 0.000 2.857 464 T HA 0.024 4.372 4.350 -0.003 0.000 0.266 464 T C 0.860 175.533 174.700 -0.046 0.000 1.048 464 T CA 0.850 62.914 62.100 -0.060 0.000 1.139 464 T CB 0.244 69.087 68.868 -0.042 0.000 0.874 464 T HN 0.569 nan 8.240 nan 0.000 0.455 465 S N -0.959 114.690 115.700 -0.084 0.000 2.535 465 S HA 0.467 4.936 4.470 -0.003 0.000 0.272 465 S C -2.362 172.190 174.600 -0.080 0.000 1.149 465 S CA -1.085 57.101 58.200 -0.023 0.000 0.888 465 S CB 0.806 64.016 63.200 0.016 0.000 1.110 465 S HN 0.448 nan 8.310 nan 0.000 0.463 466 W N 4.585 125.912 121.300 0.045 0.000 2.390 466 W HA 0.466 5.125 4.660 -0.003 0.000 0.312 466 W C -1.786 174.762 176.519 0.048 0.000 1.123 466 W CA -1.375 56.001 57.345 0.052 0.000 1.202 466 W CB 0.794 30.282 29.460 0.046 0.000 1.251 466 W HN 0.529 nan 8.180 nan 0.000 0.511 467 P HA -0.003 nan 4.420 nan 0.000 0.270 467 P C -0.436 176.988 177.300 0.207 0.000 1.227 467 P CA -0.021 63.223 63.100 0.240 0.000 0.788 467 P CB 0.712 32.571 31.700 0.265 0.000 0.926 468 S N 1.087 116.888 115.700 0.168 0.000 3.036 468 S HA 0.260 4.728 4.470 -0.003 0.000 0.301 468 S C 0.617 175.286 174.600 0.115 0.000 1.205 468 S CA -0.348 57.927 58.200 0.126 0.000 0.999 468 S CB -1.094 62.175 63.200 0.115 0.000 1.337 468 S HN 0.243 nan 8.310 nan 0.000 0.515 469 I N 2.885 123.452 120.570 -0.006 0.000 2.529 469 I HA 0.221 4.390 4.170 -0.003 0.000 0.284 469 I C -0.153 176.001 176.117 0.062 0.000 1.082 469 I CA -0.256 60.946 61.300 -0.164 0.000 1.406 469 I CB 0.926 38.723 38.000 -0.339 0.000 1.405 469 I HN 0.157 nan 8.210 nan 0.000 0.548 470 V N 6.126 126.172 119.914 0.219 0.000 2.531 470 V HA 0.678 4.797 4.120 -0.003 0.000 0.301 470 V C 0.196 176.506 176.094 0.361 0.000 1.034 470 V CA -0.440 62.003 62.300 0.238 0.000 0.865 470 V CB 1.443 33.393 31.823 0.211 0.000 0.995 470 V HN 0.894 nan 8.190 nan 0.000 0.424 471 A N 0.000 122.999 122.820 0.298 0.000 2.254 471 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 471 A CA 0.000 52.250 52.037 0.355 0.000 0.836 471 A CB 0.000 19.183 19.000 0.305 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486