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 3jru_1_B DATA FIRST_RESID 1 DATA SEQUENCE MALQFTLNQD APASAAVDCI VVGAFADKTL SPAAQALDSA SQGRLTALLA DATA SEQUENCE RGDVAGKTGS TTLLHDLPGV AAPRVLVVGL GDAGKFGVAP YLKAIGDATR DATA SEQUENCE ALKTGAVGTA LLTLTELTVK ARDAAWNIRQ AVTVSDHAAY RYTATLGKKK DATA SEQUENCE VDETGLTTLA IAGDDARALA VGVATAEGVE FARELGNLPP NYCTPAYLAD DATA SEQUENCE TAAAFAGKFP GAEAEILDEA QMEALGMGSL LSVARGSANR PRLIVLKWNG DATA SEQUENCE GGDARPYVLV GKGITFDTGG VNLKTQGGIE EMKYDMCGGA TVIGTFVATV DATA SEQUENCE KAELPINLVV VVPAVENAID GNAYRPSDVI TSMSGKTIEV GNTDAEGRLI DATA SEQUENCE LCDALTYAER FNPEALVDVA TLTGACMVAL GHQTAGLMSK HDDLANELLA DATA SEQUENCE AGEHVFDRAW RLPLWDEYQG LLDSTFADVY NIGGRWGGAI TAGCFLSRFT DATA SEQUENCE ENQRWAHLDI AGVASDEGKR GMATGRPVGL LTQWLLDRAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.683 32.600 0.139 0.000 1.302 2 A N 1.939 124.803 122.820 0.074 0.000 1.883 2 A HA 0.138 4.455 4.320 -0.005 0.000 0.217 2 A C 0.552 178.118 177.584 -0.030 0.000 1.186 2 A CA 1.462 53.512 52.037 0.022 0.000 0.624 2 A CB -0.067 18.968 19.000 0.058 0.000 0.822 2 A HN 0.600 nan 8.150 nan 0.000 0.444 3 L N -0.846 120.351 121.223 -0.043 0.000 2.333 3 L HA 0.385 4.722 4.340 -0.005 0.000 0.263 3 L C -0.629 176.062 176.870 -0.299 0.000 1.014 3 L CA -1.035 53.641 54.840 -0.274 0.000 0.820 3 L CB 1.989 43.696 42.059 -0.588 0.000 1.352 3 L HN 0.447 nan 8.230 nan 0.000 0.421 4 Q N 1.070 120.640 119.800 -0.384 0.000 2.266 4 Q HA 0.658 4.995 4.340 -0.005 0.000 0.261 4 Q C -1.660 174.052 176.000 -0.479 0.000 0.985 4 Q CA -0.652 54.998 55.803 -0.254 0.000 0.873 4 Q CB 2.358 31.047 28.738 -0.083 0.000 1.306 4 Q HN 0.313 nan 8.270 nan 0.000 0.447 5 F N 0.487 120.443 119.950 0.009 0.000 2.532 5 F HA 0.534 5.058 4.527 -0.005 0.000 0.321 5 F C 0.259 176.064 175.800 0.007 0.000 1.089 5 F CA -0.576 57.427 58.000 0.006 0.000 0.926 5 F CB 2.485 41.487 39.000 0.003 0.000 1.168 5 F HN 0.648 nan 8.300 nan 0.000 0.459 6 T N -0.077 114.576 114.554 0.166 0.000 2.907 6 T HA 0.792 5.139 4.350 -0.005 0.000 0.290 6 T C -0.738 174.022 174.700 0.101 0.000 1.066 6 T CA -0.931 61.233 62.100 0.107 0.000 1.012 6 T CB 1.542 70.445 68.868 0.058 0.000 1.184 6 T HN 0.472 nan 8.240 nan 0.000 0.522 7 L N 1.252 122.517 121.223 0.070 0.000 2.400 7 L HA 0.636 4.973 4.340 -0.005 0.000 0.264 7 L C 0.335 177.233 176.870 0.047 0.000 1.061 7 L CA -0.973 53.902 54.840 0.059 0.000 0.799 7 L CB 1.052 43.139 42.059 0.046 0.000 1.240 7 L HN 0.769 nan 8.230 nan 0.000 0.461 8 N N 0.249 118.974 118.700 0.042 0.000 2.493 8 N HA 0.168 4.905 4.740 -0.005 0.000 0.279 8 N C -1.205 174.323 175.510 0.031 0.000 1.082 8 N CA -0.357 52.713 53.050 0.034 0.000 0.963 8 N CB 1.960 40.467 38.487 0.033 0.000 1.627 8 N HN 0.541 nan 8.380 nan 0.000 0.499 9 Q N 0.688 120.503 119.800 0.025 0.000 2.172 9 Q HA 0.306 4.643 4.340 -0.005 0.000 0.217 9 Q C -0.970 175.042 176.000 0.019 0.000 0.832 9 Q CA -0.292 55.525 55.803 0.023 0.000 1.010 9 Q CB 0.493 29.244 28.738 0.021 0.000 1.133 9 Q HN 0.514 nan 8.270 nan 0.000 0.489 10 D N 1.173 121.584 120.400 0.018 0.000 2.357 10 D HA 0.262 4.899 4.640 -0.005 0.000 0.242 10 D C 0.015 176.323 176.300 0.013 0.000 1.153 10 D CA -0.078 53.930 54.000 0.014 0.000 0.918 10 D CB 0.725 41.532 40.800 0.012 0.000 1.181 10 D HN 0.243 nan 8.370 nan 0.000 0.435 11 A N 2.634 125.460 122.820 0.011 0.000 2.492 11 A HA 0.233 4.550 4.320 -0.005 0.000 0.254 11 A C -1.245 176.344 177.584 0.008 0.000 1.091 11 A CA -0.879 51.163 52.037 0.010 0.000 0.768 11 A CB 0.164 19.168 19.000 0.008 0.000 1.028 11 A HN 0.337 nan 8.150 nan 0.000 0.498 12 P HA -0.261 nan 4.420 nan 0.000 0.218 12 P C 1.335 178.636 177.300 0.001 0.000 1.152 12 P CA 2.385 65.488 63.100 0.005 0.000 0.857 12 P CB 0.118 31.820 31.700 0.004 0.000 0.787 13 A N -1.108 121.713 122.820 0.002 0.000 2.119 13 A HA 0.018 4.335 4.320 -0.005 0.000 0.216 13 A C 2.166 179.750 177.584 0.001 0.000 1.152 13 A CA 1.225 53.263 52.037 0.001 0.000 0.708 13 A CB -0.778 18.222 19.000 0.001 0.000 0.805 13 A HN 0.168 nan 8.150 nan 0.000 0.460 14 S N -0.249 115.452 115.700 0.003 0.000 2.503 14 S HA 0.387 4.854 4.470 -0.005 0.000 0.215 14 S C 1.076 175.678 174.600 0.003 0.000 1.003 14 S CA 0.199 58.401 58.200 0.003 0.000 0.910 14 S CB -0.070 63.133 63.200 0.005 0.000 0.790 14 S HN 0.702 nan 8.310 nan 0.000 0.514 15 A N 1.934 124.756 122.820 0.003 0.000 2.548 15 A HA 0.504 4.821 4.320 -0.005 0.000 0.247 15 A C 0.558 178.142 177.584 0.000 0.000 1.067 15 A CA 0.098 52.136 52.037 0.003 0.000 0.757 15 A CB -0.166 18.835 19.000 0.003 0.000 0.996 15 A HN 0.432 nan 8.150 nan 0.000 0.504 16 A N 3.470 126.290 122.820 0.001 0.000 3.015 16 A HA 0.517 4.834 4.320 -0.005 0.000 0.293 16 A C 0.248 177.830 177.584 -0.004 0.000 1.572 16 A CA 0.217 52.253 52.037 -0.001 0.000 1.274 16 A CB -0.974 18.026 19.000 0.000 0.000 1.156 16 A HN 2.019 nan 8.150 nan 0.000 0.562 17 V N -1.940 117.970 119.914 -0.006 0.000 3.181 17 V HA 0.512 4.629 4.120 -0.005 0.000 0.308 17 V C 0.025 176.112 176.094 -0.012 0.000 1.214 17 V CA -0.786 61.508 62.300 -0.011 0.000 1.053 17 V CB 1.567 33.383 31.823 -0.012 0.000 1.069 17 V HN 0.340 nan 8.190 nan 0.000 0.441 18 D N -0.177 120.214 120.400 -0.016 0.000 2.317 18 D HA 0.139 4.775 4.640 -0.005 0.000 0.211 18 D C 0.332 176.620 176.300 -0.020 0.000 0.966 18 D CA 1.453 55.444 54.000 -0.014 0.000 0.876 18 D CB 0.532 41.323 40.800 -0.015 0.000 0.927 18 D HN 0.715 nan 8.370 nan 0.000 0.519 19 C N 0.846 120.131 119.300 -0.025 0.000 3.181 19 C HA 0.379 4.836 4.460 -0.005 0.000 0.362 19 C C -1.799 173.173 174.990 -0.030 0.000 1.125 19 C CA -0.958 58.039 59.018 -0.035 0.000 1.265 19 C CB 0.606 28.319 27.740 -0.044 0.000 1.632 19 C HN 0.004 nan 8.230 nan 0.000 0.525 20 I N 5.795 126.345 120.570 -0.033 0.000 2.339 20 I HA 0.410 4.577 4.170 -0.005 0.000 0.290 20 I C 0.093 176.189 176.117 -0.033 0.000 0.994 20 I CA -0.388 60.896 61.300 -0.026 0.000 1.191 20 I CB 1.273 39.260 38.000 -0.021 0.000 1.343 20 I HN 0.384 nan 8.210 nan 0.000 0.458 21 V N 7.265 127.163 119.914 -0.028 0.000 2.432 21 V HA 0.530 4.647 4.120 -0.005 0.000 0.275 21 V C 0.438 176.512 176.094 -0.032 0.000 1.043 21 V CA -0.407 61.873 62.300 -0.034 0.000 0.925 21 V CB 1.602 33.406 31.823 -0.032 0.000 0.985 21 V HN 0.662 nan 8.190 nan 0.000 0.466 22 V N 2.222 122.110 119.914 -0.044 0.000 3.105 22 V HA 1.097 5.213 4.120 -0.005 0.000 0.311 22 V C 0.022 176.069 176.094 -0.079 0.000 1.287 22 V CA -0.449 61.823 62.300 -0.048 0.000 1.066 22 V CB 1.822 33.623 31.823 -0.038 0.000 1.105 22 V HN 0.936 nan 8.190 nan 0.000 0.462 23 G N -0.978 107.758 108.800 -0.107 0.000 2.519 23 G HA2 0.944 4.901 3.960 -0.005 0.000 0.307 23 G HA3 0.944 4.901 3.960 -0.005 0.000 0.307 23 G C -0.970 173.809 174.900 -0.202 0.000 1.266 23 G CA -0.407 44.578 45.100 -0.192 0.000 0.970 23 G HN 1.716 nan 8.290 nan 0.000 0.481 24 A N 0.551 123.227 122.820 -0.240 0.000 2.422 24 A HA 0.818 5.135 4.320 -0.005 0.000 0.302 24 A C -1.039 176.406 177.584 -0.231 0.000 1.041 24 A CA -0.675 51.265 52.037 -0.162 0.000 0.708 24 A CB 1.050 20.019 19.000 -0.053 0.000 1.257 24 A HN 0.506 nan 8.150 nan 0.000 0.414 25 F N 0.950 120.874 119.950 -0.043 0.000 2.352 25 F HA 0.497 5.021 4.527 -0.005 0.000 0.304 25 F C 1.826 177.621 175.800 -0.008 0.000 1.215 25 F CA 0.665 58.648 58.000 -0.029 0.000 1.121 25 F CB 0.946 39.919 39.000 -0.045 0.000 1.329 25 F HN 0.651 nan 8.300 nan 0.000 0.528 26 A N -0.097 122.862 122.820 0.233 0.000 2.014 26 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 26 A C 1.227 178.868 177.584 0.096 0.000 1.163 26 A CA 1.399 53.509 52.037 0.122 0.000 0.652 26 A CB -1.300 17.763 19.000 0.105 0.000 0.808 26 A HN 0.816 nan 8.150 nan 0.000 0.449 27 D N -1.619 118.844 120.400 0.105 0.000 2.344 27 D HA 0.191 4.827 4.640 -0.005 0.000 0.242 27 D C 0.507 176.843 176.300 0.059 0.000 1.159 27 D CA 0.195 54.230 54.000 0.058 0.000 0.859 27 D CB -0.227 40.587 40.800 0.025 0.000 0.925 27 D HN 0.395 nan 8.370 nan 0.000 0.510 28 K N -1.831 118.617 120.400 0.080 0.000 3.472 28 K HA -0.177 4.140 4.320 -0.005 0.000 0.315 28 K C -0.315 176.332 176.600 0.078 0.000 1.320 28 K CA 1.082 57.408 56.287 0.065 0.000 0.962 28 K CB -2.294 30.229 32.500 0.037 0.000 1.251 28 K HN 0.289 nan 8.250 nan 0.000 0.443 29 T N 1.583 116.205 114.554 0.113 0.000 2.930 29 T HA 0.262 4.609 4.350 -0.005 0.000 0.306 29 T C 0.543 175.364 174.700 0.201 0.000 1.045 29 T CA -0.048 62.125 62.100 0.121 0.000 1.134 29 T CB 0.606 69.510 68.868 0.060 0.000 0.961 29 T HN 0.113 nan 8.240 nan 0.000 0.545 30 L N 2.737 124.036 121.223 0.126 0.000 2.325 30 L HA 0.403 4.740 4.340 -0.005 0.000 0.279 30 L C 1.101 178.034 176.870 0.104 0.000 1.054 30 L CA -0.888 54.004 54.840 0.087 0.000 0.804 30 L CB 1.430 43.512 42.059 0.039 0.000 1.200 30 L HN 0.752 nan 8.230 nan 0.000 0.436 31 S N 2.070 117.795 115.700 0.041 0.000 2.584 31 S HA 0.164 4.631 4.470 -0.005 0.000 0.270 31 S C -1.884 172.735 174.600 0.031 0.000 1.346 31 S CA -0.913 57.308 58.200 0.034 0.000 1.018 31 S CB 0.965 64.132 63.200 -0.054 0.000 0.899 31 S HN 0.409 nan 8.310 nan 0.000 0.542 32 P HA -0.133 nan 4.420 nan 0.000 0.216 32 P C 1.608 178.917 177.300 0.015 0.000 1.157 32 P CA 2.303 65.418 63.100 0.024 0.000 0.880 32 P CB -0.274 31.441 31.700 0.025 0.000 0.791 33 A N -0.513 122.314 122.820 0.013 0.000 1.969 33 A HA -0.059 4.258 4.320 -0.005 0.000 0.218 33 A C 2.275 179.860 177.584 0.001 0.000 1.169 33 A CA 1.823 53.864 52.037 0.008 0.000 0.635 33 A CB -1.505 17.500 19.000 0.009 0.000 0.810 33 A HN 0.191 nan 8.150 nan 0.000 0.445 34 A N -0.569 122.248 122.820 -0.004 0.000 1.933 34 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 34 A C 2.100 179.685 177.584 0.000 0.000 1.175 34 A CA 1.680 53.712 52.037 -0.008 0.000 0.628 34 A CB -0.502 18.488 19.000 -0.016 0.000 0.814 34 A HN 0.646 nan 8.150 nan 0.000 0.444 35 Q N -0.649 119.155 119.800 0.007 0.000 2.050 35 Q HA -0.087 4.250 4.340 -0.005 0.000 0.202 35 Q C 2.458 178.461 176.000 0.006 0.000 0.980 35 Q CA 1.394 57.202 55.803 0.008 0.000 0.840 35 Q CB -0.421 28.324 28.738 0.012 0.000 0.898 35 Q HN 0.682 nan 8.270 nan 0.000 0.424 36 A N 0.960 123.783 122.820 0.006 0.000 1.917 36 A HA -0.206 4.111 4.320 -0.005 0.000 0.219 36 A C 2.058 179.644 177.584 0.002 0.000 1.182 36 A CA 1.351 53.391 52.037 0.005 0.000 0.633 36 A CB -0.792 18.212 19.000 0.006 0.000 0.819 36 A HN 0.313 nan 8.150 nan 0.000 0.448 37 L N -0.988 120.235 121.223 -0.000 0.000 2.056 37 L HA -0.179 4.158 4.340 -0.005 0.000 0.207 37 L C 2.422 179.291 176.870 -0.002 0.000 1.078 37 L CA 1.654 56.493 54.840 -0.003 0.000 0.749 37 L CB -0.710 41.344 42.059 -0.008 0.000 0.901 37 L HN 0.385 nan 8.230 nan 0.000 0.433 38 D N -0.095 120.305 120.400 -0.001 0.000 2.092 38 D HA -0.163 4.474 4.640 -0.005 0.000 0.193 38 D C 2.246 178.547 176.300 0.002 0.000 0.994 38 D CA 1.575 55.575 54.000 0.001 0.000 0.828 38 D CB 0.113 40.915 40.800 0.003 0.000 0.963 38 D HN 0.080 nan 8.370 nan 0.000 0.450 39 S N -0.065 115.637 115.700 0.003 0.000 2.392 39 S HA -0.292 4.175 4.470 -0.005 0.000 0.225 39 S C 2.155 176.757 174.600 0.002 0.000 1.041 39 S CA 1.828 60.029 58.200 0.003 0.000 1.100 39 S CB -0.970 62.232 63.200 0.003 0.000 1.029 39 S HN 0.493 nan 8.310 nan 0.000 0.424 40 A N 1.161 123.982 122.820 0.002 0.000 2.009 40 A HA -0.179 4.138 4.320 -0.005 0.000 0.222 40 A C 2.208 179.793 177.584 0.002 0.000 1.175 40 A CA 2.323 54.361 52.037 0.002 0.000 0.651 40 A CB -0.795 18.206 19.000 0.001 0.000 0.815 40 A HN 0.686 nan 8.150 nan 0.000 0.459 41 S N -1.965 113.736 115.700 0.002 0.000 2.556 41 S HA 0.196 4.662 4.470 -0.005 0.000 0.216 41 S C 0.517 175.119 174.600 0.003 0.000 0.970 41 S CA 0.583 58.784 58.200 0.002 0.000 0.912 41 S CB -0.280 62.920 63.200 0.001 0.000 0.790 41 S HN 0.588 nan 8.310 nan 0.000 0.504 42 Q N 0.204 120.006 119.800 0.003 0.000 2.468 42 Q HA -0.171 4.166 4.340 -0.005 0.000 0.289 42 Q C 0.720 176.722 176.000 0.003 0.000 1.299 42 Q CA 0.483 56.288 55.803 0.003 0.000 0.838 42 Q CB -2.223 26.517 28.738 0.003 0.000 1.195 42 Q HN 1.250 nan 8.270 nan 0.000 0.456 43 G N -0.422 108.380 108.800 0.003 0.000 2.130 43 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.216 43 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.216 43 G C 0.340 175.242 174.900 0.004 0.000 0.999 43 G CA 0.462 45.564 45.100 0.003 0.000 0.686 43 G HN 0.369 nan 8.290 nan 0.000 0.515 44 R N 0.031 120.532 120.500 0.003 0.000 2.092 44 R HA 0.267 4.604 4.340 -0.005 0.000 0.231 44 R C 2.590 178.892 176.300 0.002 0.000 1.119 44 R CA 1.868 57.970 56.100 0.003 0.000 0.970 44 R CB -0.440 29.863 30.300 0.004 0.000 0.864 44 R HN 0.504 nan 8.270 nan 0.000 0.440 45 L N -0.502 120.721 121.223 0.000 0.000 2.027 45 L HA -0.164 4.173 4.340 -0.005 0.000 0.206 45 L C 2.069 178.941 176.870 0.002 0.000 1.074 45 L CA 1.939 56.778 54.840 -0.001 0.000 0.745 45 L CB -0.617 41.440 42.059 -0.004 0.000 0.898 45 L HN 0.315 nan 8.230 nan 0.000 0.433 46 T N -0.067 114.490 114.554 0.004 0.000 2.720 46 T HA -0.207 4.140 4.350 -0.005 0.000 0.268 46 T C 1.972 176.676 174.700 0.006 0.000 1.037 46 T CA 1.321 63.425 62.100 0.006 0.000 1.144 46 T CB -0.291 68.581 68.868 0.006 0.000 0.864 46 T HN 0.462 nan 8.240 nan 0.000 0.444 47 A N 1.329 124.152 122.820 0.005 0.000 1.892 47 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 47 A C 2.287 179.875 177.584 0.006 0.000 1.188 47 A CA 1.558 53.599 52.037 0.006 0.000 0.631 47 A CB -0.943 18.060 19.000 0.005 0.000 0.822 47 A HN 0.494 nan 8.150 nan 0.000 0.447 48 L N -0.786 120.440 121.223 0.005 0.000 2.141 48 L HA -0.120 4.217 4.340 -0.005 0.000 0.209 48 L C 2.410 179.284 176.870 0.006 0.000 1.094 48 L CA 0.320 55.163 54.840 0.005 0.000 0.763 48 L CB -0.457 41.604 42.059 0.004 0.000 0.908 48 L HN 0.267 nan 8.230 nan 0.000 0.437 49 L N 0.060 121.287 121.223 0.006 0.000 2.012 49 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 49 L C 2.886 179.762 176.870 0.010 0.000 1.073 49 L CA 2.198 57.044 54.840 0.009 0.000 0.748 49 L CB -1.624 40.442 42.059 0.012 0.000 0.891 49 L HN 0.268 nan 8.230 nan 0.000 0.431 50 A N -0.617 122.208 122.820 0.009 0.000 1.892 50 A HA -0.267 4.050 4.320 -0.005 0.000 0.218 50 A C 2.471 180.060 177.584 0.008 0.000 1.188 50 A CA 1.840 53.882 52.037 0.008 0.000 0.631 50 A CB -0.635 18.369 19.000 0.007 0.000 0.822 50 A HN 0.343 nan 8.150 nan 0.000 0.447 51 R N -1.136 119.369 120.500 0.008 0.000 2.285 51 R HA 0.010 4.347 4.340 -0.005 0.000 0.213 51 R C 1.218 177.523 176.300 0.008 0.000 1.068 51 R CA 0.830 56.934 56.100 0.007 0.000 1.004 51 R CB -0.373 29.931 30.300 0.007 0.000 0.873 51 R HN 0.853 nan 8.270 nan 0.000 0.467 52 G N 0.682 109.487 108.800 0.008 0.000 2.137 52 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.237 52 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.237 52 G C 0.171 175.076 174.900 0.008 0.000 1.002 52 G CA 0.398 45.503 45.100 0.009 0.000 0.702 52 G HN 0.375 nan 8.290 nan 0.000 0.515 53 D N -0.723 119.681 120.400 0.007 0.000 2.333 53 D HA 0.164 4.801 4.640 -0.005 0.000 0.208 53 D C 0.964 177.266 176.300 0.003 0.000 0.984 53 D CA 0.679 54.683 54.000 0.007 0.000 0.873 53 D CB 0.690 41.495 40.800 0.008 0.000 0.935 53 D HN 0.317 nan 8.370 nan 0.000 0.521 54 V N 1.388 121.303 119.914 0.001 0.000 2.376 54 V HA 0.554 4.671 4.120 -0.005 0.000 0.287 54 V C -0.026 176.066 176.094 -0.002 0.000 1.015 54 V CA -0.902 61.395 62.300 -0.005 0.000 0.834 54 V CB 1.367 33.185 31.823 -0.008 0.000 1.001 54 V HN 0.018 nan 8.190 nan 0.000 0.428 55 A N 3.431 126.249 122.820 -0.004 0.000 2.303 55 A HA 0.762 5.079 4.320 -0.005 0.000 0.317 55 A C 1.148 178.729 177.584 -0.005 0.000 1.149 55 A CA 0.202 52.240 52.037 0.001 0.000 0.822 55 A CB 1.341 20.343 19.000 0.004 0.000 1.131 55 A HN 0.969 nan 8.150 nan 0.000 0.493 56 G N 0.418 109.222 108.800 0.007 0.000 2.939 56 G HA2 0.183 4.140 3.960 -0.005 0.000 0.216 56 G HA3 0.183 4.140 3.960 -0.005 0.000 0.216 56 G C 0.578 175.485 174.900 0.013 0.000 1.125 56 G CA 0.194 45.297 45.100 0.004 0.000 0.766 56 G HN 0.850 nan 8.290 nan 0.000 0.541 57 K N 0.736 121.149 120.400 0.023 0.000 2.219 57 K HA 0.397 4.714 4.320 -0.005 0.000 0.258 57 K C -0.245 176.367 176.600 0.020 0.000 1.008 57 K CA -0.370 55.937 56.287 0.033 0.000 0.928 57 K CB 0.170 32.690 32.500 0.032 0.000 0.983 57 K HN -0.143 nan 8.250 nan 0.000 0.484 58 T N 1.707 116.280 114.554 0.032 0.000 2.777 58 T HA 0.095 4.442 4.350 -0.005 0.000 0.273 58 T C 1.299 176.005 174.700 0.010 0.000 1.016 58 T CA 1.434 63.548 62.100 0.023 0.000 1.156 58 T CB -0.292 68.593 68.868 0.029 0.000 1.019 58 T HN 0.939 nan 8.240 nan 0.000 0.503 59 G N 3.264 112.064 108.800 0.001 0.000 2.253 59 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.251 59 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.251 59 G C 0.461 175.357 174.900 -0.007 0.000 0.998 59 G CA 0.078 45.176 45.100 -0.003 0.000 0.621 59 G HN 0.816 nan 8.290 nan 0.000 0.524 60 S N 1.593 117.288 115.700 -0.009 0.000 2.549 60 S HA 0.547 5.014 4.470 -0.005 0.000 0.283 60 S C 0.544 175.130 174.600 -0.022 0.000 1.320 60 S CA 0.775 58.968 58.200 -0.012 0.000 1.058 60 S CB 1.158 64.352 63.200 -0.011 0.000 0.882 60 S HN 1.245 nan 8.310 nan 0.000 0.498 61 T N 0.252 114.794 114.554 -0.021 0.000 2.900 61 T HA 0.720 5.067 4.350 -0.005 0.000 0.295 61 T C -0.778 173.907 174.700 -0.025 0.000 1.044 61 T CA -0.859 61.224 62.100 -0.029 0.000 0.995 61 T CB 1.704 70.554 68.868 -0.029 0.000 1.072 61 T HN 0.363 nan 8.240 nan 0.000 0.473 62 T N 2.669 117.203 114.554 -0.033 0.000 2.881 62 T HA 0.576 4.923 4.350 -0.005 0.000 0.290 62 T C -1.251 173.416 174.700 -0.054 0.000 1.000 62 T CA -0.650 61.431 62.100 -0.032 0.000 0.978 62 T CB 1.474 70.327 68.868 -0.026 0.000 0.997 62 T HN 0.657 nan 8.240 nan 0.000 0.443 63 L N 4.370 125.555 121.223 -0.064 0.000 2.287 63 L HA 0.676 5.012 4.340 -0.005 0.000 0.287 63 L C -1.422 175.317 176.870 -0.218 0.000 1.022 63 L CA -0.559 54.197 54.840 -0.141 0.000 0.814 63 L CB 0.604 42.585 42.059 -0.130 0.000 1.217 63 L HN 0.603 nan 8.230 nan 0.000 0.420 64 L N 4.966 126.025 121.223 -0.275 0.000 2.346 64 L HA 0.536 4.873 4.340 -0.005 0.000 0.276 64 L C -0.646 176.012 176.870 -0.353 0.000 1.006 64 L CA -0.771 53.940 54.840 -0.216 0.000 0.817 64 L CB 1.663 43.670 42.059 -0.086 0.000 1.272 64 L HN 0.524 nan 8.230 nan 0.000 0.421 65 H N 3.036 122.102 119.070 -0.007 0.000 2.476 65 H HA 0.177 4.730 4.556 -0.005 0.000 0.328 65 H C -0.807 174.518 175.328 -0.005 0.000 1.073 65 H CA -0.643 55.401 56.048 -0.006 0.000 1.229 65 H CB 1.395 31.153 29.762 -0.006 0.000 1.432 65 H HN 0.654 nan 8.280 nan 0.000 0.477 66 D N 2.558 123.003 120.400 0.074 0.000 3.082 66 D HA -0.198 4.439 4.640 -0.005 0.000 0.234 66 D C -0.037 176.281 176.300 0.030 0.000 1.159 66 D CA 0.346 54.373 54.000 0.046 0.000 0.875 66 D CB -0.650 40.181 40.800 0.052 0.000 0.946 66 D HN 0.441 nan 8.370 nan 0.000 0.411 67 L N 1.398 122.628 121.223 0.013 0.000 2.416 67 L HA 0.180 4.517 4.340 -0.005 0.000 0.272 67 L C -1.167 175.707 176.870 0.007 0.000 1.161 67 L CA -1.230 53.614 54.840 0.007 0.000 0.845 67 L CB 0.138 42.195 42.059 -0.003 0.000 1.119 67 L HN -0.018 nan 8.230 nan 0.000 0.464 68 P HA 0.073 nan 4.420 nan 0.000 0.269 68 P C 0.646 177.948 177.300 0.004 0.000 1.209 68 P CA 0.353 63.457 63.100 0.006 0.000 0.776 68 P CB 1.045 32.749 31.700 0.006 0.000 0.876 69 G N 0.784 109.586 108.800 0.004 0.000 2.195 69 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.246 69 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.246 69 G C -0.171 174.730 174.900 0.002 0.000 0.984 69 G CA -0.027 45.075 45.100 0.003 0.000 0.633 69 G HN 0.567 nan 8.290 nan 0.000 0.525 70 V N 1.382 121.297 119.914 0.001 0.000 2.357 70 V HA 0.677 4.794 4.120 -0.005 0.000 0.284 70 V C 1.498 177.592 176.094 -0.000 0.000 1.018 70 V CA 0.264 62.563 62.300 -0.001 0.000 0.841 70 V CB 0.896 32.716 31.823 -0.005 0.000 0.991 70 V HN 0.785 nan 8.190 nan 0.000 0.437 71 A N 4.770 127.590 122.820 0.000 0.000 1.873 71 A HA -0.003 4.313 4.320 -0.005 0.000 0.218 71 A C 1.595 179.179 177.584 -0.000 0.000 1.193 71 A CA 1.613 53.651 52.037 0.001 0.000 0.629 71 A CB -0.415 18.586 19.000 0.001 0.000 0.826 71 A HN 1.214 nan 8.150 nan 0.000 0.447 72 A N 0.172 122.989 122.820 -0.004 0.000 2.520 72 A HA 0.417 4.734 4.320 -0.005 0.000 0.245 72 A C -1.018 176.563 177.584 -0.005 0.000 1.072 72 A CA -0.466 51.567 52.037 -0.006 0.000 0.761 72 A CB -0.028 18.965 19.000 -0.012 0.000 1.004 72 A HN 0.352 nan 8.150 nan 0.000 0.499 73 P HA 0.039 nan 4.420 nan 0.000 0.245 73 P C -0.037 177.262 177.300 -0.003 0.000 1.212 73 P CA 0.725 63.832 63.100 0.011 0.000 0.774 73 P CB 0.224 31.939 31.700 0.025 0.000 0.999 74 R N -0.843 119.636 120.500 -0.034 0.000 2.725 74 R HA 0.628 4.965 4.340 -0.005 0.000 0.277 74 R C -1.304 174.946 176.300 -0.083 0.000 0.987 74 R CA -0.898 55.148 56.100 -0.090 0.000 0.901 74 R CB 2.751 32.988 30.300 -0.105 0.000 1.207 74 R HN -0.279 nan 8.270 nan 0.000 0.463 75 V N 3.152 122.999 119.914 -0.111 0.000 2.577 75 V HA 0.372 4.489 4.120 -0.005 0.000 0.303 75 V C -1.108 174.927 176.094 -0.098 0.000 1.042 75 V CA -0.815 61.435 62.300 -0.082 0.000 0.872 75 V CB 1.855 33.641 31.823 -0.062 0.000 0.998 75 V HN 0.508 nan 8.190 nan 0.000 0.423 76 L N 6.244 127.420 121.223 -0.078 0.000 2.280 76 L HA 0.716 5.053 4.340 -0.005 0.000 0.287 76 L C -0.305 176.528 176.870 -0.062 0.000 1.023 76 L CA -0.147 54.648 54.840 -0.074 0.000 0.819 76 L CB 1.638 43.658 42.059 -0.064 0.000 1.212 76 L HN 0.595 nan 8.230 nan 0.000 0.420 77 V N 6.691 126.569 119.914 -0.061 0.000 2.394 77 V HA 0.625 4.742 4.120 -0.005 0.000 0.282 77 V C -0.775 175.281 176.094 -0.063 0.000 1.031 77 V CA -0.315 61.949 62.300 -0.061 0.000 0.881 77 V CB 1.709 33.500 31.823 -0.054 0.000 0.982 77 V HN 0.514 nan 8.190 nan 0.000 0.451 78 V N 6.390 126.258 119.914 -0.077 0.000 2.435 78 V HA 0.635 4.752 4.120 -0.005 0.000 0.290 78 V C 1.128 177.161 176.094 -0.102 0.000 1.030 78 V CA 0.045 62.299 62.300 -0.077 0.000 0.881 78 V CB 1.353 33.129 31.823 -0.078 0.000 0.983 78 V HN 1.120 nan 8.190 nan 0.000 0.445 79 G N 3.394 112.147 108.800 -0.078 0.000 2.398 79 G HA2 0.401 4.358 3.960 -0.005 0.000 0.246 79 G HA3 0.401 4.358 3.960 -0.005 0.000 0.246 79 G C 0.317 175.154 174.900 -0.104 0.000 1.289 79 G CA -0.291 44.757 45.100 -0.086 0.000 0.869 79 G HN 0.762 nan 8.290 nan 0.000 0.543 80 L N 2.012 123.120 121.223 -0.191 0.000 2.766 80 L HA 0.351 4.688 4.340 -0.005 0.000 0.242 80 L C 1.522 178.445 176.870 0.089 0.000 1.136 80 L CA 0.352 55.096 54.840 -0.161 0.000 0.933 80 L CB -0.575 41.032 42.059 -0.753 0.000 1.241 80 L HN 0.984 nan 8.230 nan 0.000 0.522 81 G N 0.548 109.401 108.800 0.089 0.000 2.693 81 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.226 81 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.226 81 G C -0.796 174.278 174.900 0.290 0.000 1.354 81 G CA -0.703 44.499 45.100 0.169 0.000 0.873 81 G HN 0.163 nan 8.290 nan 0.000 0.562 82 D N 1.014 121.550 120.400 0.227 0.000 2.417 82 D HA 0.424 5.061 4.640 -0.005 0.000 0.250 82 D C 1.489 177.940 176.300 0.253 0.000 1.166 82 D CA 0.740 54.859 54.000 0.199 0.000 0.881 82 D CB 1.137 42.002 40.800 0.109 0.000 1.164 82 D HN 0.906 nan 8.370 nan 0.000 0.467 83 A N 3.160 126.054 122.820 0.122 0.000 1.940 83 A HA -0.110 4.206 4.320 -0.005 0.000 0.219 83 A C 2.073 179.642 177.584 -0.025 0.000 1.176 83 A CA 1.774 53.700 52.037 -0.184 0.000 0.631 83 A CB -0.562 17.926 19.000 -0.853 0.000 0.814 83 A HN 0.622 nan 8.150 nan 0.000 0.446 84 G N -1.044 107.751 108.800 -0.009 0.000 2.679 84 G HA2 -0.046 3.910 3.960 -0.005 0.000 0.212 84 G HA3 -0.046 3.910 3.960 -0.005 0.000 0.212 84 G C 1.298 176.234 174.900 0.060 0.000 1.137 84 G CA 0.679 45.785 45.100 0.010 0.000 0.787 84 G HN 0.582 nan 8.290 nan 0.000 0.534 85 K N -0.482 119.986 120.400 0.113 0.000 2.373 85 K HA 0.206 4.523 4.320 -0.005 0.000 0.202 85 K C -0.247 176.438 176.600 0.142 0.000 1.025 85 K CA -0.756 55.593 56.287 0.103 0.000 1.115 85 K CB 0.454 33.005 32.500 0.084 0.000 0.858 85 K HN 0.232 nan 8.250 nan 0.000 0.525 86 F N 1.575 121.577 119.950 0.085 0.000 2.518 86 F HA 0.294 4.818 4.527 -0.005 0.000 0.359 86 F C 0.830 176.661 175.800 0.051 0.000 1.118 86 F CA 0.926 59.003 58.000 0.127 0.000 1.287 86 F CB 0.685 39.847 39.000 0.269 0.000 1.132 86 F HN 0.119 nan 8.300 nan 0.000 0.587 87 G N 3.114 111.521 108.800 -0.655 0.000 2.428 87 G HA2 0.253 4.210 3.960 -0.005 0.000 0.305 87 G HA3 0.253 4.210 3.960 -0.005 0.000 0.305 87 G C -0.000 174.565 174.900 -0.558 0.000 1.260 87 G CA -0.195 44.623 45.100 -0.470 0.000 0.853 87 G HN 0.579 nan 8.290 nan 0.000 0.480 88 V N 1.133 120.823 119.914 -0.373 0.000 2.226 88 V HA -0.237 3.879 4.120 -0.005 0.000 0.254 88 V C 3.385 179.295 176.094 -0.307 0.000 1.065 88 V CA 3.865 66.011 62.300 -0.256 0.000 1.039 88 V CB -1.307 30.371 31.823 -0.242 0.000 0.653 88 V HN 1.168 nan 8.190 nan 0.000 0.450 89 A N 0.124 122.633 122.820 -0.518 0.000 1.898 89 A HA -0.065 4.252 4.320 -0.005 0.000 0.216 89 A C 0.606 177.989 177.584 -0.334 0.000 1.181 89 A CA 1.898 53.552 52.037 -0.638 0.000 0.620 89 A CB -1.873 16.669 19.000 -0.764 0.000 0.819 89 A HN 0.575 nan 8.150 nan 0.000 0.442 90 P HA -0.182 nan 4.420 nan 0.000 0.216 90 P C 1.441 178.652 177.300 -0.148 0.000 1.150 90 P CA 1.246 64.226 63.100 -0.199 0.000 0.837 90 P CB -0.170 31.411 31.700 -0.199 0.000 0.786 91 Y N 0.624 120.663 120.300 -0.435 0.000 2.114 91 Y HA -0.184 4.363 4.550 -0.005 0.000 0.284 91 Y C 2.055 177.926 175.900 -0.049 0.000 1.143 91 Y CA 1.523 59.535 58.100 -0.147 0.000 1.135 91 Y CB -1.083 37.304 38.460 -0.122 0.000 0.980 91 Y HN -0.244 nan 8.280 nan 0.000 0.499 92 L N 0.366 121.565 121.223 -0.040 0.000 2.081 92 L HA -0.257 4.080 4.340 -0.005 0.000 0.212 92 L C 2.475 179.256 176.870 -0.149 0.000 1.080 92 L CA 1.979 56.740 54.840 -0.130 0.000 0.754 92 L CB -0.738 41.285 42.059 -0.060 0.000 0.893 92 L HN 0.192 nan 8.230 nan 0.000 0.433 93 K N 0.871 121.199 120.400 -0.119 0.000 2.025 93 K HA -0.105 4.212 4.320 -0.005 0.000 0.207 93 K C 2.083 178.634 176.600 -0.081 0.000 1.049 93 K CA 1.622 57.862 56.287 -0.079 0.000 0.933 93 K CB -0.458 32.006 32.500 -0.059 0.000 0.714 93 K HN 0.165 nan 8.250 nan 0.000 0.438 94 A N 0.806 123.575 122.820 -0.085 0.000 1.892 94 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 94 A C 2.338 179.842 177.584 -0.132 0.000 1.188 94 A CA 2.064 54.052 52.037 -0.082 0.000 0.631 94 A CB -0.833 18.150 19.000 -0.028 0.000 0.822 94 A HN 0.393 nan 8.150 nan 0.000 0.447 95 I N -0.419 120.014 120.570 -0.229 0.000 2.226 95 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 95 I C 2.651 178.703 176.117 -0.109 0.000 1.100 95 I CA 1.242 62.412 61.300 -0.216 0.000 1.374 95 I CB -0.411 37.378 38.000 -0.352 0.000 1.057 95 I HN 0.391 nan 8.210 nan 0.000 0.413 96 G N -0.105 108.642 108.800 -0.088 0.000 2.408 96 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.217 96 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.217 96 G C 1.290 176.177 174.900 -0.021 0.000 1.150 96 G CA 0.779 45.859 45.100 -0.032 0.000 0.776 96 G HN 0.268 nan 8.290 nan 0.000 0.542 97 D N 1.091 121.469 120.400 -0.036 0.000 2.117 97 D HA -0.045 4.592 4.640 -0.005 0.000 0.197 97 D C 2.829 179.112 176.300 -0.029 0.000 0.987 97 D CA 1.200 55.183 54.000 -0.028 0.000 0.829 97 D CB -0.442 40.339 40.800 -0.032 0.000 0.961 97 D HN 0.291 nan 8.370 nan 0.000 0.460 98 A N 0.361 123.156 122.820 -0.042 0.000 1.865 98 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 98 A C 2.395 179.964 177.584 -0.025 0.000 1.191 98 A CA 2.315 54.329 52.037 -0.039 0.000 0.623 98 A CB -0.993 17.978 19.000 -0.048 0.000 0.826 98 A HN 0.229 nan 8.150 nan 0.000 0.444 99 T N -0.576 113.969 114.554 -0.015 0.000 2.821 99 T HA -0.098 4.248 4.350 -0.005 0.000 0.267 99 T C 2.045 176.745 174.700 -0.000 0.000 1.046 99 T CA 1.428 63.527 62.100 -0.002 0.000 1.139 99 T CB -0.207 68.675 68.868 0.023 0.000 0.871 99 T HN 0.481 nan 8.240 nan 0.000 0.454 100 R N 0.869 121.371 120.500 0.003 0.000 2.092 100 R HA 0.103 4.440 4.340 -0.005 0.000 0.231 100 R C 2.756 179.055 176.300 -0.003 0.000 1.119 100 R CA 1.112 57.215 56.100 0.006 0.000 0.970 100 R CB -0.360 29.947 30.300 0.011 0.000 0.864 100 R HN 0.333 nan 8.270 nan 0.000 0.440 101 A N 0.743 123.558 122.820 -0.009 0.000 2.015 101 A HA -0.064 4.253 4.320 -0.005 0.000 0.219 101 A C 1.795 179.370 177.584 -0.015 0.000 1.163 101 A CA 1.049 53.079 52.037 -0.013 0.000 0.646 101 A CB -0.149 18.839 19.000 -0.020 0.000 0.806 101 A HN 0.199 nan 8.150 nan 0.000 0.448 102 L N -1.604 119.608 121.223 -0.018 0.000 2.728 102 L HA 0.160 4.497 4.340 -0.005 0.000 0.238 102 L C 1.980 178.837 176.870 -0.021 0.000 1.143 102 L CA 0.081 54.908 54.840 -0.022 0.000 0.937 102 L CB -0.028 42.014 42.059 -0.029 0.000 1.225 102 L HN 0.333 nan 8.230 nan 0.000 0.507 103 K N 0.343 120.733 120.400 -0.016 0.000 2.097 103 K HA -0.032 4.285 4.320 -0.005 0.000 0.205 103 K C 0.136 176.723 176.600 -0.022 0.000 1.050 103 K CA 0.949 57.225 56.287 -0.018 0.000 0.938 103 K CB 0.282 32.776 32.500 -0.008 0.000 0.718 103 K HN 0.094 nan 8.250 nan 0.000 0.442 104 T N -0.009 114.536 114.554 -0.016 0.000 2.848 104 T HA 0.576 4.923 4.350 -0.005 0.000 0.285 104 T C -0.459 174.235 174.700 -0.009 0.000 0.995 104 T CA -0.177 61.914 62.100 -0.015 0.000 0.970 104 T CB 1.806 70.667 68.868 -0.012 0.000 0.976 104 T HN 0.543 nan 8.240 nan 0.000 0.441 105 G N 1.533 110.327 108.800 -0.009 0.000 2.260 105 G HA2 0.347 4.303 3.960 -0.005 0.000 0.250 105 G HA3 0.347 4.303 3.960 -0.005 0.000 0.250 105 G C 0.477 175.375 174.900 -0.003 0.000 1.340 105 G CA -0.010 45.089 45.100 -0.001 0.000 1.056 105 G HN 0.812 nan 8.290 nan 0.000 0.471 106 A N -0.902 121.922 122.820 0.007 0.000 2.169 106 A HA 0.540 4.857 4.320 -0.005 0.000 0.212 106 A C 1.073 178.656 177.584 -0.002 0.000 1.153 106 A CA 1.420 53.461 52.037 0.007 0.000 0.756 106 A CB -0.115 18.898 19.000 0.022 0.000 0.813 106 A HN 1.424 nan 8.150 nan 0.000 0.471 107 V N 0.651 120.560 119.914 -0.008 0.000 2.389 107 V HA 0.374 4.490 4.120 -0.005 0.000 0.264 107 V C 1.560 177.637 176.094 -0.028 0.000 1.049 107 V CA 0.375 62.664 62.300 -0.018 0.000 0.932 107 V CB 0.582 32.390 31.823 -0.024 0.000 1.011 107 V HN 0.403 nan 8.190 nan 0.000 0.475 108 G N 4.115 112.897 108.800 -0.029 0.000 2.437 108 G HA2 0.027 3.984 3.960 -0.005 0.000 0.212 108 G HA3 0.027 3.984 3.960 -0.005 0.000 0.212 108 G C 0.593 175.464 174.900 -0.050 0.000 1.174 108 G CA 0.330 45.407 45.100 -0.039 0.000 0.811 108 G HN 0.579 nan 8.290 nan 0.000 0.537 109 T N 0.764 115.293 114.554 -0.041 0.000 2.807 109 T HA 0.703 5.050 4.350 -0.005 0.000 0.279 109 T C -0.460 174.218 174.700 -0.038 0.000 0.993 109 T CA -0.093 61.979 62.100 -0.045 0.000 0.970 109 T CB 1.882 70.729 68.868 -0.036 0.000 0.950 109 T HN 0.426 nan 8.240 nan 0.000 0.441 110 A N 2.502 125.297 122.820 -0.041 0.000 2.423 110 A HA 0.856 5.173 4.320 -0.005 0.000 0.304 110 A C -1.358 176.215 177.584 -0.018 0.000 1.104 110 A CA -0.806 51.213 52.037 -0.030 0.000 0.757 110 A CB 1.346 20.325 19.000 -0.034 0.000 1.313 110 A HN 0.725 nan 8.150 nan 0.000 0.423 111 L N 1.565 122.782 121.223 -0.009 0.000 2.276 111 L HA 0.615 4.952 4.340 -0.005 0.000 0.286 111 L C -0.997 175.878 176.870 0.009 0.000 1.024 111 L CA -0.524 54.319 54.840 0.005 0.000 0.826 111 L CB 1.014 43.077 42.059 0.006 0.000 1.211 111 L HN 0.612 nan 8.230 nan 0.000 0.422 112 L N 5.014 126.252 121.223 0.025 0.000 2.342 112 L HA 0.319 4.656 4.340 -0.005 0.000 0.285 112 L C 1.295 178.187 176.870 0.036 0.000 1.095 112 L CA 0.735 55.590 54.840 0.026 0.000 0.843 112 L CB 0.775 42.859 42.059 0.041 0.000 1.201 112 L HN 0.900 nan 8.230 nan 0.000 0.445 113 T N 1.233 115.802 114.554 0.025 0.000 3.065 113 T HA 0.048 4.394 4.350 -0.005 0.000 0.252 113 T C 1.595 176.333 174.700 0.062 0.000 1.099 113 T CA 0.269 62.391 62.100 0.037 0.000 1.063 113 T CB -0.282 68.599 68.868 0.020 0.000 0.948 113 T HN 0.537 nan 8.240 nan 0.000 0.506 114 L N 2.312 123.573 121.223 0.063 0.000 2.349 114 L HA -0.060 4.277 4.340 -0.005 0.000 0.220 114 L C 2.984 180.024 176.870 0.284 0.000 1.130 114 L CA 1.498 56.410 54.840 0.121 0.000 0.791 114 L CB -1.422 40.667 42.059 0.050 0.000 0.918 114 L HN 0.514 nan 8.230 nan 0.000 0.444 115 T N -2.407 112.291 114.554 0.239 0.000 2.929 115 T HA -0.210 4.137 4.350 -0.005 0.000 0.271 115 T C 1.544 176.358 174.700 0.191 0.000 1.085 115 T CA 1.186 63.456 62.100 0.283 0.000 1.125 115 T CB -0.361 68.616 68.868 0.181 0.000 0.874 115 T HN 0.671 nan 8.240 nan 0.000 0.494 116 E N 1.180 121.465 120.200 0.142 0.000 2.268 116 E HA 0.001 4.348 4.350 -0.005 0.000 0.195 116 E C 0.554 177.210 176.600 0.093 0.000 0.995 116 E CA 0.113 56.570 56.400 0.094 0.000 0.836 116 E CB -0.507 29.233 29.700 0.067 0.000 0.763 116 E HN 0.498 nan 8.360 nan 0.000 0.491 117 L N 2.414 123.716 121.223 0.133 0.000 2.426 117 L HA 0.094 4.431 4.340 -0.005 0.000 0.271 117 L C 0.259 177.199 176.870 0.118 0.000 1.169 117 L CA -0.300 54.613 54.840 0.123 0.000 0.836 117 L CB 0.910 43.067 42.059 0.164 0.000 1.112 117 L HN -0.028 nan 8.230 nan 0.000 0.465 118 T N 2.826 117.441 114.554 0.103 0.000 2.817 118 T HA 0.174 4.521 4.350 -0.005 0.000 0.295 118 T C 0.028 174.833 174.700 0.174 0.000 0.958 118 T CA -0.304 61.847 62.100 0.085 0.000 1.157 118 T CB 0.396 69.295 68.868 0.053 0.000 0.898 118 T HN 0.231 nan 8.240 nan 0.000 0.536 119 V N 6.420 126.332 119.914 -0.003 0.000 2.328 119 V HA 0.235 4.352 4.120 -0.005 0.000 0.278 119 V C 0.665 176.637 176.094 -0.203 0.000 1.021 119 V CA -1.050 61.170 62.300 -0.133 0.000 0.838 119 V CB 0.940 32.525 31.823 -0.397 0.000 0.999 119 V HN 0.756 nan 8.190 nan 0.000 0.447 120 K N 3.728 124.045 120.400 -0.138 0.000 2.524 120 K HA 0.219 4.536 4.320 -0.005 0.000 0.279 120 K C 1.100 177.561 176.600 -0.231 0.000 0.993 120 K CA 0.837 57.041 56.287 -0.139 0.000 1.030 120 K CB 0.365 32.812 32.500 -0.087 0.000 0.891 120 K HN 1.174 nan 8.250 nan 0.000 0.488 121 A N 2.159 124.866 122.820 -0.189 0.000 2.887 121 A HA -0.186 4.131 4.320 -0.005 0.000 0.257 121 A C -0.282 177.114 177.584 -0.314 0.000 1.372 121 A CA 1.088 53.008 52.037 -0.195 0.000 0.879 121 A CB -0.797 18.109 19.000 -0.156 0.000 1.082 121 A HN 0.651 nan 8.150 nan 0.000 0.703 122 R N -0.280 119.988 120.500 -0.386 0.000 2.740 122 R HA 0.585 4.922 4.340 -0.005 0.000 0.273 122 R C -0.555 175.607 176.300 -0.230 0.000 0.998 122 R CA -0.106 55.668 56.100 -0.543 0.000 0.900 122 R CB 1.362 30.941 30.300 -1.202 0.000 1.223 122 R HN 0.602 nan 8.270 nan 0.000 0.466 123 D N -0.010 120.346 120.400 -0.073 0.000 2.549 123 D HA 0.402 5.038 4.640 -0.005 0.000 0.270 123 D C 0.763 177.118 176.300 0.092 0.000 1.181 123 D CA -0.543 53.471 54.000 0.023 0.000 1.070 123 D CB 0.363 41.193 40.800 0.049 0.000 1.154 123 D HN 0.324 nan 8.370 nan 0.000 0.602 124 A N -0.087 122.780 122.820 0.078 0.000 1.873 124 A HA 0.102 4.419 4.320 -0.005 0.000 0.215 124 A C 2.180 179.832 177.584 0.113 0.000 1.186 124 A CA 2.551 54.639 52.037 0.086 0.000 0.616 124 A CB -1.409 17.627 19.000 0.060 0.000 0.823 124 A HN 0.695 nan 8.150 nan 0.000 0.442 125 A N -1.360 121.527 122.820 0.112 0.000 1.892 125 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 125 A C 2.039 179.707 177.584 0.140 0.000 1.188 125 A CA 1.690 53.791 52.037 0.105 0.000 0.631 125 A CB -1.080 17.976 19.000 0.094 0.000 0.822 125 A HN 0.883 nan 8.150 nan 0.000 0.447 126 W N 1.120 122.417 121.300 -0.005 0.000 2.342 126 W HA -0.211 4.446 4.660 -0.005 0.000 0.297 126 W C 1.783 178.285 176.519 -0.028 0.000 1.213 126 W CA 1.945 59.278 57.345 -0.021 0.000 1.251 126 W CB -0.191 29.234 29.460 -0.059 0.000 1.136 126 W HN 0.391 nan 8.180 nan 0.000 0.526 127 N N 0.431 119.318 118.700 0.312 0.000 2.120 127 N HA -0.200 4.537 4.740 -0.005 0.000 0.188 127 N C 1.660 177.230 175.510 0.100 0.000 1.024 127 N CA 2.289 55.452 53.050 0.188 0.000 0.852 127 N CB -0.706 37.864 38.487 0.138 0.000 1.003 127 N HN 0.228 nan 8.380 nan 0.000 0.424 128 I N 0.596 121.197 120.570 0.050 0.000 2.163 128 I HA -0.232 3.935 4.170 -0.005 0.000 0.240 128 I C 2.254 178.303 176.117 -0.114 0.000 1.081 128 I CA 1.012 62.310 61.300 -0.005 0.000 1.353 128 I CB -0.185 37.818 38.000 0.005 0.000 1.054 128 I HN 0.074 nan 8.210 nan 0.000 0.407 129 R N 0.394 120.797 120.500 -0.161 0.000 2.103 129 R HA -0.207 4.130 4.340 -0.005 0.000 0.242 129 R C 2.339 178.444 176.300 -0.323 0.000 1.142 129 R CA 1.323 57.281 56.100 -0.237 0.000 0.960 129 R CB -0.311 29.854 30.300 -0.226 0.000 0.858 129 R HN 0.416 nan 8.270 nan 0.000 0.439 130 Q N -0.199 119.328 119.800 -0.455 0.000 2.230 130 Q HA -0.013 4.324 4.340 -0.005 0.000 0.202 130 Q C 2.086 177.941 176.000 -0.242 0.000 0.963 130 Q CA 1.358 56.888 55.803 -0.455 0.000 0.866 130 Q CB -0.150 28.111 28.738 -0.795 0.000 0.931 130 Q HN 0.351 nan 8.270 nan 0.000 0.452 131 A N 0.367 123.097 122.820 -0.150 0.000 1.902 131 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 131 A C 2.422 179.926 177.584 -0.133 0.000 1.181 131 A CA 1.547 53.525 52.037 -0.099 0.000 0.623 131 A CB -0.607 18.389 19.000 -0.008 0.000 0.818 131 A HN 0.198 nan 8.150 nan 0.000 0.443 132 V N 0.534 120.270 119.914 -0.296 0.000 2.244 132 V HA -0.242 3.875 4.120 -0.005 0.000 0.244 132 V C 3.036 178.913 176.094 -0.362 0.000 1.042 132 V CA 2.529 64.441 62.300 -0.647 0.000 1.006 132 V CB -1.557 29.748 31.823 -0.863 0.000 0.641 132 V HN 0.820 nan 8.190 nan 0.000 0.446 133 T N -1.159 113.244 114.554 -0.252 0.000 2.684 133 T HA -0.197 4.150 4.350 -0.005 0.000 0.267 133 T C 1.821 176.503 174.700 -0.029 0.000 1.036 133 T CA 1.899 63.922 62.100 -0.127 0.000 1.148 133 T CB -0.820 67.964 68.868 -0.139 0.000 0.863 133 T HN 0.220 nan 8.240 nan 0.000 0.436 134 V N 2.620 122.493 119.914 -0.068 0.000 2.427 134 V HA -0.136 3.981 4.120 -0.005 0.000 0.248 134 V C 3.195 179.322 176.094 0.055 0.000 1.051 134 V CA 1.946 64.226 62.300 -0.033 0.000 1.048 134 V CB -0.891 30.873 31.823 -0.099 0.000 0.666 134 V HN 0.807 nan 8.190 nan 0.000 0.456 135 S N -0.160 115.586 115.700 0.076 0.000 2.395 135 S HA -0.196 4.271 4.470 -0.005 0.000 0.225 135 S C 1.728 176.462 174.600 0.223 0.000 1.027 135 S CA 1.334 59.621 58.200 0.145 0.000 0.965 135 S CB -0.463 62.837 63.200 0.167 0.000 0.812 135 S HN 0.586 nan 8.310 nan 0.000 0.482 136 D N 1.139 121.731 120.400 0.320 0.000 2.117 136 D HA -0.224 4.413 4.640 -0.005 0.000 0.197 136 D C 1.990 178.424 176.300 0.222 0.000 0.987 136 D CA 1.424 55.615 54.000 0.318 0.000 0.829 136 D CB -0.371 40.640 40.800 0.352 0.000 0.961 136 D HN 0.563 nan 8.370 nan 0.000 0.460 137 H N -0.190 118.939 119.070 0.098 0.000 2.353 137 H HA -0.048 4.505 4.556 -0.005 0.000 0.300 137 H C 1.789 177.176 175.328 0.098 0.000 1.090 137 H CA 1.693 57.784 56.048 0.071 0.000 1.327 137 H CB -0.132 29.639 29.762 0.016 0.000 1.383 137 H HN 0.236 nan 8.280 nan 0.000 0.508 138 A N 0.429 123.392 122.820 0.239 0.000 2.067 138 A HA 0.096 4.413 4.320 -0.005 0.000 0.219 138 A C 2.405 180.051 177.584 0.103 0.000 1.158 138 A CA 1.145 53.279 52.037 0.163 0.000 0.661 138 A CB -0.496 18.575 19.000 0.119 0.000 0.801 138 A HN 0.509 nan 8.150 nan 0.000 0.452 139 A N -1.919 120.962 122.820 0.101 0.000 2.238 139 A HA 0.316 4.633 4.320 -0.005 0.000 0.210 139 A C 0.690 178.305 177.584 0.052 0.000 1.179 139 A CA -0.401 51.670 52.037 0.057 0.000 0.827 139 A CB -0.498 18.524 19.000 0.037 0.000 0.856 139 A HN 0.511 nan 8.150 nan 0.000 0.488 140 Y N 1.594 121.869 120.300 -0.040 0.000 2.805 140 Y HA 0.207 4.754 4.550 -0.005 0.000 0.337 140 Y C 0.488 176.371 175.900 -0.030 0.000 1.252 140 Y CA 0.640 58.708 58.100 -0.054 0.000 1.515 140 Y CB 0.275 38.656 38.460 -0.131 0.000 1.305 140 Y HN 0.176 nan 8.280 nan 0.000 0.600 141 R N 5.796 125.775 120.500 -0.868 0.000 2.533 141 R HA 0.136 4.472 4.340 -0.005 0.000 0.288 141 R C -2.055 173.762 176.300 -0.805 0.000 1.039 141 R CA -1.014 54.734 56.100 -0.588 0.000 0.909 141 R CB 1.286 31.412 30.300 -0.291 0.000 1.195 141 R HN 0.801 nan 8.270 nan 0.000 0.438 142 Y N 2.225 122.181 120.300 -0.574 0.000 2.316 142 Y HA 0.165 4.712 4.550 -0.005 0.000 0.331 142 Y C 0.817 176.595 175.900 -0.204 0.000 1.083 142 Y CA 0.530 58.435 58.100 -0.325 0.000 1.206 142 Y CB 1.207 39.647 38.460 -0.034 0.000 1.195 142 Y HN 0.687 nan 8.280 nan 0.000 0.497 143 T N 0.867 114.919 114.554 -0.837 0.000 3.186 143 T HA 0.240 4.587 4.350 -0.005 0.000 0.292 143 T C 1.450 175.707 174.700 -0.738 0.000 0.915 143 T CA 0.296 62.032 62.100 -0.606 0.000 0.902 143 T CB -0.306 68.364 68.868 -0.331 0.000 1.192 143 T HN 0.598 nan 8.240 nan 0.000 0.563 144 A N 2.506 124.631 122.820 -1.159 0.000 1.948 144 A HA 0.011 4.328 4.320 -0.005 0.000 0.220 144 A C 2.237 179.545 177.584 -0.460 0.000 1.177 144 A CA 2.076 53.722 52.037 -0.653 0.000 0.636 144 A CB -1.059 17.634 19.000 -0.512 0.000 0.815 144 A HN 0.837 nan 8.150 nan 0.000 0.449 145 T N -2.896 111.424 114.554 -0.391 0.000 3.252 145 T HA 0.571 4.918 4.350 -0.005 0.000 0.286 145 T C 0.088 174.743 174.700 -0.075 0.000 1.013 145 T CA -0.510 61.464 62.100 -0.211 0.000 0.914 145 T CB -0.513 68.205 68.868 -0.250 0.000 1.131 145 T HN 0.181 nan 8.240 nan 0.000 0.529 146 L N 0.973 122.135 121.223 -0.101 0.000 2.461 146 L HA 0.552 4.889 4.340 -0.005 0.000 0.272 146 L C 1.535 178.373 176.870 -0.054 0.000 1.197 146 L CA -0.087 54.719 54.840 -0.055 0.000 0.836 146 L CB 0.578 42.594 42.059 -0.071 0.000 1.105 146 L HN 0.420 nan 8.230 nan 0.000 0.477 147 G N 1.106 109.890 108.800 -0.028 0.000 2.797 147 G HA2 0.039 3.996 3.960 -0.005 0.000 0.211 147 G HA3 0.039 3.996 3.960 -0.005 0.000 0.211 147 G C 1.107 175.994 174.900 -0.022 0.000 1.236 147 G CA -0.073 45.015 45.100 -0.020 0.000 0.833 147 G HN 0.456 nan 8.290 nan 0.000 0.624 148 K N 0.448 120.839 120.400 -0.016 0.000 2.354 148 K HA 0.227 4.544 4.320 -0.005 0.000 0.194 148 K C 0.775 177.364 176.600 -0.018 0.000 1.045 148 K CA -0.233 56.044 56.287 -0.016 0.000 1.026 148 K CB 0.469 32.963 32.500 -0.010 0.000 0.866 148 K HN 0.155 nan 8.250 nan 0.000 0.530 149 K N 2.465 122.853 120.400 -0.019 0.000 2.447 149 K HA -0.015 4.302 4.320 -0.005 0.000 0.281 149 K C -0.269 176.314 176.600 -0.028 0.000 1.031 149 K CA 0.263 56.538 56.287 -0.019 0.000 1.019 149 K CB 0.471 32.962 32.500 -0.014 0.000 0.918 149 K HN -0.269 nan 8.250 nan 0.000 0.476 150 K N 2.904 123.288 120.400 -0.026 0.000 2.205 150 K HA 0.190 4.507 4.320 -0.005 0.000 0.279 150 K C -0.323 176.258 176.600 -0.032 0.000 1.027 150 K CA -0.433 55.835 56.287 -0.031 0.000 0.932 150 K CB 1.705 34.189 32.500 -0.027 0.000 1.032 150 K HN 0.388 nan 8.250 nan 0.000 0.466 151 V N 1.526 121.415 119.914 -0.042 0.000 2.975 151 V HA 0.190 4.307 4.120 -0.005 0.000 0.318 151 V C -0.244 175.826 176.094 -0.041 0.000 1.077 151 V CA -0.841 61.433 62.300 -0.043 0.000 1.000 151 V CB 1.836 33.624 31.823 -0.059 0.000 1.066 151 V HN 0.796 nan 8.190 nan 0.000 0.452 152 D N 2.913 123.290 120.400 -0.037 0.000 2.417 152 D HA 0.040 4.677 4.640 -0.005 0.000 0.250 152 D C 0.332 176.608 176.300 -0.040 0.000 1.166 152 D CA -0.047 53.933 54.000 -0.034 0.000 0.881 152 D CB 1.279 42.063 40.800 -0.027 0.000 1.164 152 D HN 0.623 nan 8.370 nan 0.000 0.467 153 E N 2.216 122.394 120.200 -0.037 0.000 2.474 153 E HA 0.008 4.355 4.350 -0.005 0.000 0.194 153 E C 1.086 177.664 176.600 -0.037 0.000 1.041 153 E CA 0.121 56.497 56.400 -0.040 0.000 0.874 153 E CB 0.167 29.845 29.700 -0.037 0.000 0.914 153 E HN 0.642 nan 8.360 nan 0.000 0.498 154 T N -1.641 112.894 114.554 -0.031 0.000 2.753 154 T HA 0.476 4.823 4.350 -0.005 0.000 0.309 154 T C 1.033 175.715 174.700 -0.031 0.000 1.043 154 T CA 0.094 62.178 62.100 -0.027 0.000 0.964 154 T CB 1.100 69.955 68.868 -0.020 0.000 1.206 154 T HN 0.253 nan 8.240 nan 0.000 0.528 155 G N -0.213 108.571 108.800 -0.027 0.000 2.681 155 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.220 155 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.220 155 G C -0.579 174.296 174.900 -0.041 0.000 1.353 155 G CA -0.319 44.763 45.100 -0.030 0.000 0.872 155 G HN 1.305 nan 8.290 nan 0.000 0.557 156 L N 1.072 122.267 121.223 -0.046 0.000 2.462 156 L HA 0.559 4.896 4.340 -0.005 0.000 0.272 156 L C 1.910 178.731 176.870 -0.082 0.000 1.166 156 L CA 1.934 56.736 54.840 -0.062 0.000 0.880 156 L CB 1.032 43.055 42.059 -0.061 0.000 1.142 156 L HN 1.339 nan 8.230 nan 0.000 0.473 157 T N -0.707 113.790 114.554 -0.095 0.000 2.964 157 T HA 0.198 4.545 4.350 -0.005 0.000 0.250 157 T C 0.584 175.187 174.700 -0.161 0.000 0.982 157 T CA 0.494 62.529 62.100 -0.109 0.000 0.959 157 T CB 0.020 68.841 68.868 -0.079 0.000 1.141 157 T HN 0.642 nan 8.240 nan 0.000 0.494 158 T N 1.099 115.556 114.554 -0.162 0.000 2.971 158 T HA 0.650 4.997 4.350 -0.005 0.000 0.304 158 T C -2.095 172.488 174.700 -0.195 0.000 1.038 158 T CA -0.718 61.257 62.100 -0.208 0.000 1.007 158 T CB 1.646 70.433 68.868 -0.134 0.000 1.055 158 T HN 0.191 nan 8.240 nan 0.000 0.451 159 L N 4.706 125.761 121.223 -0.279 0.000 2.325 159 L HA 0.851 5.188 4.340 -0.005 0.000 0.281 159 L C 0.020 176.880 176.870 -0.017 0.000 1.004 159 L CA -0.424 54.331 54.840 -0.143 0.000 0.823 159 L CB 1.129 43.092 42.059 -0.160 0.000 1.236 159 L HN 0.915 nan 8.230 nan 0.000 0.415 160 A N 6.206 129.035 122.820 0.015 0.000 2.320 160 A HA 0.640 4.957 4.320 -0.005 0.000 0.287 160 A C -0.513 177.118 177.584 0.078 0.000 1.181 160 A CA -0.448 51.618 52.037 0.049 0.000 0.831 160 A CB 0.023 19.038 19.000 0.025 0.000 1.102 160 A HN 0.532 nan 8.150 nan 0.000 0.513 161 I N 2.555 123.188 120.570 0.104 0.000 2.321 161 I HA 0.303 4.470 4.170 -0.005 0.000 0.291 161 I C 0.957 177.117 176.117 0.072 0.000 0.998 161 I CA -0.433 60.927 61.300 0.100 0.000 1.227 161 I CB 0.642 38.710 38.000 0.114 0.000 1.368 161 I HN 0.724 nan 8.210 nan 0.000 0.466 162 A N 5.246 128.105 122.820 0.065 0.000 2.537 162 A HA 0.546 4.863 4.320 -0.005 0.000 0.260 162 A C 0.797 178.416 177.584 0.059 0.000 1.082 162 A CA 0.824 52.895 52.037 0.056 0.000 0.765 162 A CB -0.510 18.523 19.000 0.055 0.000 1.019 162 A HN 1.149 nan 8.150 nan 0.000 0.507 163 G N 1.597 110.427 108.800 0.049 0.000 2.356 163 G HA2 0.414 4.371 3.960 -0.005 0.000 0.300 163 G HA3 0.414 4.371 3.960 -0.005 0.000 0.300 163 G C -0.565 174.358 174.900 0.039 0.000 1.331 163 G CA 0.286 45.413 45.100 0.046 0.000 0.905 163 G HN 1.026 nan 8.290 nan 0.000 0.587 164 D N -1.355 119.066 120.400 0.035 0.000 2.516 164 D HA 0.102 4.739 4.640 -0.005 0.000 0.241 164 D C -0.106 176.210 176.300 0.027 0.000 1.246 164 D CA -0.030 53.988 54.000 0.030 0.000 0.808 164 D CB 0.378 41.194 40.800 0.026 0.000 1.147 164 D HN 0.276 nan 8.370 nan 0.000 0.527 165 D N 1.423 121.840 120.400 0.028 0.000 2.441 165 D HA 0.238 4.875 4.640 -0.005 0.000 0.243 165 D C 1.440 177.751 176.300 0.018 0.000 1.257 165 D CA 0.194 54.208 54.000 0.023 0.000 1.027 165 D CB 0.911 41.727 40.800 0.027 0.000 1.084 165 D HN 0.197 nan 8.370 nan 0.000 0.514 166 A N 4.476 127.306 122.820 0.017 0.000 1.917 166 A HA -0.258 4.059 4.320 -0.005 0.000 0.219 166 A C 2.130 179.717 177.584 0.005 0.000 1.182 166 A CA 1.488 53.534 52.037 0.015 0.000 0.633 166 A CB -0.200 18.810 19.000 0.017 0.000 0.819 166 A HN 0.462 nan 8.150 nan 0.000 0.448 167 R N 0.162 120.664 120.500 0.005 0.000 2.075 167 R HA 0.027 4.364 4.340 -0.005 0.000 0.232 167 R C 2.137 178.429 176.300 -0.014 0.000 1.126 167 R CA 1.914 58.012 56.100 -0.003 0.000 0.963 167 R CB -1.061 29.241 30.300 0.002 0.000 0.858 167 R HN 0.392 nan 8.270 nan 0.000 0.435 168 A N 0.566 123.382 122.820 -0.008 0.000 1.877 168 A HA -0.116 4.201 4.320 -0.005 0.000 0.216 168 A C 2.144 179.699 177.584 -0.049 0.000 1.186 168 A CA 1.486 53.512 52.037 -0.019 0.000 0.620 168 A CB -0.789 18.213 19.000 0.003 0.000 0.822 168 A HN 0.364 nan 8.150 nan 0.000 0.443 169 L N -0.209 120.990 121.223 -0.039 0.000 2.012 169 L HA -0.145 4.192 4.340 -0.005 0.000 0.210 169 L C 2.754 179.580 176.870 -0.074 0.000 1.073 169 L CA 2.206 57.009 54.840 -0.061 0.000 0.748 169 L CB -0.566 41.484 42.059 -0.015 0.000 0.891 169 L HN 0.363 nan 8.230 nan 0.000 0.431 170 A N -1.434 121.360 122.820 -0.044 0.000 1.940 170 A HA -0.162 4.155 4.320 -0.005 0.000 0.219 170 A C 2.239 179.779 177.584 -0.074 0.000 1.176 170 A CA 2.067 54.078 52.037 -0.045 0.000 0.631 170 A CB -0.997 17.988 19.000 -0.026 0.000 0.814 170 A HN 0.321 nan 8.150 nan 0.000 0.446 171 V N -0.468 119.399 119.914 -0.079 0.000 2.488 171 V HA -0.075 4.042 4.120 -0.005 0.000 0.246 171 V C 2.754 178.775 176.094 -0.121 0.000 1.046 171 V CA 1.589 63.832 62.300 -0.094 0.000 1.053 171 V CB -1.125 30.654 31.823 -0.073 0.000 0.679 171 V HN 0.603 nan 8.190 nan 0.000 0.458 172 G N -0.035 108.678 108.800 -0.144 0.000 2.421 172 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.216 172 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.216 172 G C 1.685 176.447 174.900 -0.229 0.000 1.171 172 G CA 1.230 46.206 45.100 -0.206 0.000 0.775 172 G HN 0.353 nan 8.290 nan 0.000 0.543 173 V N 1.602 121.393 119.914 -0.206 0.000 2.287 173 V HA -0.161 3.956 4.120 -0.005 0.000 0.248 173 V C 3.344 179.387 176.094 -0.086 0.000 1.053 173 V CA 2.131 64.347 62.300 -0.141 0.000 1.027 173 V CB -0.887 30.908 31.823 -0.047 0.000 0.646 173 V HN 0.483 nan 8.190 nan 0.000 0.447 174 A N -0.316 122.443 122.820 -0.101 0.000 1.902 174 A HA -0.233 4.084 4.320 -0.005 0.000 0.217 174 A C 2.401 179.912 177.584 -0.123 0.000 1.181 174 A CA 2.547 54.513 52.037 -0.119 0.000 0.623 174 A CB -1.046 17.859 19.000 -0.158 0.000 0.818 174 A HN 0.514 nan 8.150 nan 0.000 0.443 175 T N 0.489 114.970 114.554 -0.122 0.000 2.684 175 T HA -0.082 4.265 4.350 -0.005 0.000 0.267 175 T C 2.207 176.864 174.700 -0.071 0.000 1.036 175 T CA 1.771 63.808 62.100 -0.105 0.000 1.148 175 T CB -0.523 68.280 68.868 -0.108 0.000 0.863 175 T HN 0.615 nan 8.240 nan 0.000 0.436 176 A N 1.416 124.194 122.820 -0.070 0.000 1.933 176 A HA -0.142 4.175 4.320 -0.005 0.000 0.218 176 A C 2.215 179.821 177.584 0.037 0.000 1.175 176 A CA 1.633 53.661 52.037 -0.014 0.000 0.628 176 A CB -0.523 18.460 19.000 -0.029 0.000 0.814 176 A HN 0.585 nan 8.150 nan 0.000 0.444 177 E N -0.720 119.495 120.200 0.025 0.000 2.047 177 E HA -0.102 4.245 4.350 -0.005 0.000 0.191 177 E C 2.203 178.842 176.600 0.065 0.000 0.987 177 E CA 0.734 57.177 56.400 0.071 0.000 0.799 177 E CB -0.392 29.339 29.700 0.053 0.000 0.752 177 E HN 0.604 nan 8.360 nan 0.000 0.449 178 G N 0.988 109.766 108.800 -0.037 0.000 2.446 178 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.217 178 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.217 178 G C 1.743 176.662 174.900 0.032 0.000 1.168 178 G CA 0.935 45.993 45.100 -0.069 0.000 0.771 178 G HN 0.130 nan 8.290 nan 0.000 0.551 179 V N 0.452 120.384 119.914 0.029 0.000 2.295 179 V HA -0.171 3.945 4.120 -0.005 0.000 0.246 179 V C 2.594 178.712 176.094 0.041 0.000 1.049 179 V CA 2.286 64.610 62.300 0.040 0.000 1.024 179 V CB -0.408 31.448 31.823 0.055 0.000 0.648 179 V HN 0.518 nan 8.190 nan 0.000 0.447 180 E N -0.768 119.475 120.200 0.071 0.000 2.077 180 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 180 E C 2.082 178.743 176.600 0.101 0.000 0.989 180 E CA 1.352 57.795 56.400 0.072 0.000 0.800 180 E CB -0.157 29.634 29.700 0.151 0.000 0.746 180 E HN 0.545 nan 8.360 nan 0.000 0.452 181 F N 0.914 120.865 119.950 0.001 0.000 2.069 181 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 181 F C 2.202 178.003 175.800 0.001 0.000 1.113 181 F CA 1.706 59.706 58.000 -0.001 0.000 1.214 181 F CB -0.416 38.539 39.000 -0.075 0.000 0.978 181 F HN 0.061 nan 8.300 nan 0.000 0.474 182 A N -0.040 122.928 122.820 0.246 0.000 1.933 182 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 182 A C 2.263 179.881 177.584 0.057 0.000 1.175 182 A CA 1.761 53.884 52.037 0.144 0.000 0.628 182 A CB -0.619 18.435 19.000 0.089 0.000 0.814 182 A HN 0.437 nan 8.150 nan 0.000 0.444 183 R N -0.818 119.664 120.500 -0.031 0.000 2.093 183 R HA -0.028 4.309 4.340 -0.005 0.000 0.224 183 R C 2.017 178.284 176.300 -0.055 0.000 1.101 183 R CA 0.969 56.981 56.100 -0.147 0.000 0.979 183 R CB -0.170 29.855 30.300 -0.458 0.000 0.877 183 R HN 0.432 nan 8.270 nan 0.000 0.441 184 E N 1.060 121.271 120.200 0.017 0.000 2.051 184 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 184 E C 2.075 178.737 176.600 0.104 0.000 0.991 184 E CA 1.172 57.649 56.400 0.128 0.000 0.799 184 E CB -0.105 29.617 29.700 0.035 0.000 0.748 184 E HN 0.324 nan 8.360 nan 0.000 0.449 185 L N -0.136 121.125 121.223 0.064 0.000 2.093 185 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 185 L C 2.498 179.439 176.870 0.118 0.000 1.085 185 L CA 1.139 56.047 54.840 0.113 0.000 0.755 185 L CB -0.690 41.453 42.059 0.142 0.000 0.904 185 L HN 0.175 nan 8.230 nan 0.000 0.435 186 G N 0.037 108.911 108.800 0.124 0.000 2.421 186 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.216 186 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.216 186 G C 1.368 176.364 174.900 0.160 0.000 1.171 186 G CA 0.678 45.888 45.100 0.184 0.000 0.775 186 G HN 0.301 nan 8.290 nan 0.000 0.543 187 N N 0.231 119.007 118.700 0.126 0.000 2.309 187 N HA 0.034 4.771 4.740 -0.005 0.000 0.182 187 N C 1.028 176.454 175.510 -0.141 0.000 1.018 187 N CA 0.005 53.051 53.050 -0.007 0.000 0.876 187 N CB -0.220 38.219 38.487 -0.080 0.000 0.972 187 N HN 0.261 nan 8.380 nan 0.000 0.434 188 L N 2.039 123.262 121.223 0.000 0.000 2.525 188 L HA 0.056 4.393 4.340 -0.005 0.000 0.278 188 L C -1.935 174.893 176.870 -0.069 0.000 1.218 188 L CA -1.236 53.599 54.840 -0.008 0.000 0.878 188 L CB 0.159 42.217 42.059 -0.002 0.000 1.127 188 L HN -0.099 nan 8.230 nan 0.000 0.492 189 P HA 0.049 nan 4.420 nan 0.000 0.269 189 P C -1.991 175.310 177.300 0.002 0.000 1.215 189 P CA -1.096 61.983 63.100 -0.036 0.000 0.780 189 P CB 0.175 31.900 31.700 0.041 0.000 0.898 190 P HA -0.154 nan 4.420 nan 0.000 0.222 190 P C 0.723 177.987 177.300 -0.059 0.000 1.147 190 P CA 1.417 64.494 63.100 -0.039 0.000 0.790 190 P CB -0.250 31.389 31.700 -0.101 0.000 0.780 191 N N -1.159 117.494 118.700 -0.079 0.000 2.494 191 N HA -0.137 4.599 4.740 -0.005 0.000 0.182 191 N C 1.432 176.817 175.510 -0.209 0.000 1.076 191 N CA 0.850 53.815 53.050 -0.141 0.000 0.908 191 N CB -0.994 37.386 38.487 -0.180 0.000 0.967 191 N HN 0.260 nan 8.380 nan 0.000 0.449 192 Y N 0.377 120.568 120.300 -0.181 0.000 2.353 192 Y HA 0.222 4.769 4.550 -0.005 0.000 0.294 192 Y C 1.325 176.957 175.900 -0.446 0.000 1.135 192 Y CA 0.057 57.969 58.100 -0.314 0.000 1.176 192 Y CB -0.125 38.123 38.460 -0.354 0.000 1.124 192 Y HN 0.072 nan 8.280 nan 0.000 0.537 193 C N 3.911 123.145 119.300 -0.109 0.000 2.756 193 C HA 0.270 4.727 4.460 -0.005 0.000 0.504 193 C C 0.990 176.041 174.990 0.103 0.000 1.028 193 C CA -0.507 58.516 59.018 0.009 0.000 1.167 193 C CB -2.691 25.094 27.740 0.074 0.000 1.444 193 C HN 0.404 nan 8.230 nan 0.000 0.577 194 T N 2.070 116.694 114.554 0.117 0.000 2.788 194 T HA 0.336 4.683 4.350 -0.005 0.000 0.280 194 T C -1.484 173.302 174.700 0.143 0.000 0.984 194 T CA -1.211 60.951 62.100 0.105 0.000 0.972 194 T CB 0.713 69.624 68.868 0.072 0.000 1.039 194 T HN 0.194 nan 8.240 nan 0.000 0.530 195 P HA -0.095 nan 4.420 nan 0.000 0.216 195 P C 1.728 179.079 177.300 0.084 0.000 1.153 195 P CA 1.757 64.904 63.100 0.079 0.000 0.858 195 P CB -0.401 31.325 31.700 0.043 0.000 0.789 196 A N -1.381 121.490 122.820 0.086 0.000 1.908 196 A HA -0.255 4.062 4.320 -0.005 0.000 0.218 196 A C 2.329 179.977 177.584 0.108 0.000 1.181 196 A CA 1.802 53.887 52.037 0.080 0.000 0.627 196 A CB -1.956 17.088 19.000 0.073 0.000 0.818 196 A HN 0.223 nan 8.150 nan 0.000 0.445 197 Y N -0.508 119.818 120.300 0.044 0.000 2.263 197 Y HA -0.063 4.483 4.550 -0.005 0.000 0.292 197 Y C 1.957 177.902 175.900 0.075 0.000 1.130 197 Y CA 1.563 59.700 58.100 0.061 0.000 1.179 197 Y CB -0.209 38.294 38.460 0.071 0.000 0.998 197 Y HN 0.221 nan 8.280 nan 0.000 0.532 198 L N 0.455 121.769 121.223 0.152 0.000 2.083 198 L HA -0.081 4.256 4.340 -0.005 0.000 0.209 198 L C 2.417 179.289 176.870 0.002 0.000 1.083 198 L CA 2.048 56.937 54.840 0.082 0.000 0.752 198 L CB -1.118 41.026 42.059 0.143 0.000 0.899 198 L HN 0.305 nan 8.230 nan 0.000 0.433 199 A N -1.107 121.716 122.820 0.005 0.000 1.898 199 A HA -0.146 4.171 4.320 -0.005 0.000 0.214 199 A C 1.948 179.521 177.584 -0.018 0.000 1.183 199 A CA 1.450 53.487 52.037 -0.001 0.000 0.622 199 A CB -0.697 18.306 19.000 0.006 0.000 0.824 199 A HN 0.445 nan 8.150 nan 0.000 0.444 200 D N -0.219 120.151 120.400 -0.050 0.000 2.123 200 D HA -0.110 4.527 4.640 -0.005 0.000 0.196 200 D C 1.968 178.222 176.300 -0.077 0.000 0.992 200 D CA 1.917 55.880 54.000 -0.063 0.000 0.833 200 D CB -0.700 40.048 40.800 -0.087 0.000 0.954 200 D HN 0.391 nan 8.370 nan 0.000 0.455 201 T N 0.373 114.816 114.554 -0.184 0.000 2.737 201 T HA -0.094 4.253 4.350 -0.005 0.000 0.265 201 T C 2.009 176.797 174.700 0.146 0.000 1.038 201 T CA 1.572 63.608 62.100 -0.107 0.000 1.144 201 T CB -0.359 68.340 68.868 -0.282 0.000 0.866 201 T HN 0.207 nan 8.240 nan 0.000 0.434 202 A N 1.521 124.413 122.820 0.121 0.000 1.877 202 A HA 0.126 4.443 4.320 -0.005 0.000 0.216 202 A C 2.648 180.332 177.584 0.166 0.000 1.186 202 A CA 1.929 54.054 52.037 0.148 0.000 0.620 202 A CB -1.185 17.839 19.000 0.039 0.000 0.822 202 A HN 0.504 nan 8.150 nan 0.000 0.443 203 A N -0.264 122.614 122.820 0.097 0.000 1.933 203 A HA 0.145 4.462 4.320 -0.005 0.000 0.218 203 A C 2.436 180.100 177.584 0.133 0.000 1.175 203 A CA 2.087 54.183 52.037 0.098 0.000 0.628 203 A CB -0.892 18.140 19.000 0.054 0.000 0.814 203 A HN 1.098 nan 8.150 nan 0.000 0.444 204 A N -1.654 121.249 122.820 0.139 0.000 2.014 204 A HA 0.100 4.417 4.320 -0.005 0.000 0.218 204 A C 1.934 179.642 177.584 0.206 0.000 1.163 204 A CA 1.274 53.390 52.037 0.132 0.000 0.652 204 A CB -0.575 18.488 19.000 0.105 0.000 0.808 204 A HN 0.644 nan 8.150 nan 0.000 0.449 205 F N 0.961 121.025 119.950 0.190 0.000 2.074 205 F HA 0.041 4.565 4.527 -0.005 0.000 0.293 205 F C 2.535 178.535 175.800 0.332 0.000 1.116 205 F CA 1.233 59.395 58.000 0.271 0.000 1.212 205 F CB -0.566 38.562 39.000 0.213 0.000 0.998 205 F HN 0.241 nan 8.300 nan 0.000 0.471 206 A N 0.516 123.582 122.820 0.410 0.000 1.940 206 A HA -0.238 4.079 4.320 -0.005 0.000 0.221 206 A C 2.386 180.065 177.584 0.158 0.000 1.190 206 A CA 2.107 54.356 52.037 0.353 0.000 0.647 206 A CB -1.961 17.216 19.000 0.295 0.000 0.821 206 A HN 0.576 nan 8.150 nan 0.000 0.457 207 G N -1.396 107.451 108.800 0.079 0.000 2.534 207 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.217 207 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.217 207 G C 1.472 176.317 174.900 -0.093 0.000 1.128 207 G CA 0.830 45.940 45.100 0.017 0.000 0.784 207 G HN 0.589 nan 8.290 nan 0.000 0.542 208 K N -0.678 119.584 120.400 -0.230 0.000 2.426 208 K HA 0.203 4.520 4.320 -0.005 0.000 0.193 208 K C -0.618 175.450 176.600 -0.887 0.000 1.028 208 K CA -0.007 55.946 56.287 -0.557 0.000 1.047 208 K CB 0.168 32.201 32.500 -0.779 0.000 0.821 208 K HN 0.289 nan 8.250 nan 0.000 0.513 209 F N 1.213 121.064 119.950 -0.165 0.000 2.445 209 F HA 0.291 4.815 4.527 -0.005 0.000 0.348 209 F C -2.354 173.477 175.800 0.053 0.000 1.125 209 F CA -2.959 54.986 58.000 -0.092 0.000 0.983 209 F CB 1.411 40.287 39.000 -0.206 0.000 1.198 209 F HN -0.286 nan 8.300 nan 0.000 0.436 210 P HA 0.181 nan 4.420 nan 0.000 0.263 210 P C 0.770 178.205 177.300 0.225 0.000 1.195 210 P CA 0.899 64.085 63.100 0.145 0.000 0.762 210 P CB 0.717 32.474 31.700 0.095 0.000 0.799 211 G N 2.054 110.941 108.800 0.146 0.000 2.195 211 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.246 211 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.246 211 G C 0.368 175.392 174.900 0.206 0.000 0.984 211 G CA -0.026 45.100 45.100 0.043 0.000 0.633 211 G HN 0.846 nan 8.290 nan 0.000 0.525 212 A N -0.105 122.991 122.820 0.459 0.000 2.304 212 A HA 0.807 5.123 4.320 -0.005 0.000 0.301 212 A C 0.101 177.907 177.584 0.370 0.000 1.132 212 A CA 0.158 52.541 52.037 0.577 0.000 0.819 212 A CB 0.778 20.132 19.000 0.589 0.000 1.094 212 A HN 0.446 nan 8.150 nan 0.000 0.492 213 E N -0.610 119.809 120.200 0.365 0.000 2.356 213 E HA 0.610 4.957 4.350 -0.005 0.000 0.275 213 E C -1.043 175.640 176.600 0.139 0.000 0.904 213 E CA -0.738 55.783 56.400 0.202 0.000 0.757 213 E CB 2.418 32.206 29.700 0.148 0.000 1.232 213 E HN 0.896 nan 8.360 nan 0.000 0.442 214 A N 2.101 124.978 122.820 0.094 0.000 2.386 214 A HA 0.586 4.903 4.320 -0.005 0.000 0.311 214 A C -1.112 176.502 177.584 0.051 0.000 1.068 214 A CA -0.521 51.542 52.037 0.043 0.000 0.743 214 A CB 1.564 20.588 19.000 0.041 0.000 1.258 214 A HN 0.591 nan 8.150 nan 0.000 0.429 215 E N 2.194 122.421 120.200 0.045 0.000 2.218 215 E HA 0.498 4.845 4.350 -0.005 0.000 0.263 215 E C -1.493 175.128 176.600 0.035 0.000 0.879 215 E CA -0.615 55.821 56.400 0.059 0.000 0.762 215 E CB 1.010 30.770 29.700 0.101 0.000 1.166 215 E HN 0.491 nan 8.360 nan 0.000 0.415 216 I N 5.461 126.046 120.570 0.025 0.000 2.339 216 I HA 0.310 4.477 4.170 -0.005 0.000 0.290 216 I C 0.000 176.120 176.117 0.004 0.000 0.994 216 I CA -0.757 60.547 61.300 0.006 0.000 1.191 216 I CB 0.921 38.925 38.000 0.007 0.000 1.343 216 I HN 0.544 nan 8.210 nan 0.000 0.458 217 L N 5.527 126.738 121.223 -0.020 0.000 2.325 217 L HA 0.399 4.736 4.340 -0.005 0.000 0.279 217 L C 0.133 176.987 176.870 -0.026 0.000 1.054 217 L CA -0.841 53.984 54.840 -0.024 0.000 0.804 217 L CB 1.379 43.406 42.059 -0.054 0.000 1.200 217 L HN 0.571 nan 8.230 nan 0.000 0.436 218 D N -0.184 120.208 120.400 -0.014 0.000 2.549 218 D HA 0.101 4.738 4.640 -0.005 0.000 0.270 218 D C 0.824 177.112 176.300 -0.019 0.000 1.181 218 D CA -0.650 53.342 54.000 -0.014 0.000 1.070 218 D CB 0.489 41.286 40.800 -0.004 0.000 1.154 218 D HN 0.658 nan 8.370 nan 0.000 0.602 219 E N -0.346 119.843 120.200 -0.017 0.000 2.085 219 E HA -0.272 4.074 4.350 -0.005 0.000 0.194 219 E C 1.891 178.483 176.600 -0.012 0.000 0.994 219 E CA 1.310 57.699 56.400 -0.019 0.000 0.801 219 E CB -0.536 29.153 29.700 -0.018 0.000 0.743 219 E HN 0.426 nan 8.360 nan 0.000 0.453 220 A N 1.306 124.123 122.820 -0.006 0.000 1.908 220 A HA -0.266 4.051 4.320 -0.005 0.000 0.218 220 A C 2.201 179.787 177.584 0.002 0.000 1.181 220 A CA 1.918 53.955 52.037 -0.000 0.000 0.627 220 A CB -0.556 18.446 19.000 0.003 0.000 0.818 220 A HN 0.361 nan 8.150 nan 0.000 0.445 221 Q N -1.168 118.634 119.800 0.002 0.000 2.083 221 Q HA -0.019 4.318 4.340 -0.005 0.000 0.198 221 Q C 2.212 178.217 176.000 0.009 0.000 0.969 221 Q CA 1.430 57.239 55.803 0.010 0.000 0.838 221 Q CB -0.223 28.523 28.738 0.013 0.000 0.900 221 Q HN 0.698 nan 8.270 nan 0.000 0.436 222 M N 0.141 119.734 119.600 -0.011 0.000 2.159 222 M HA -0.183 4.294 4.480 -0.005 0.000 0.263 222 M C 2.027 178.325 176.300 -0.004 0.000 1.063 222 M CA 1.186 56.475 55.300 -0.019 0.000 1.110 222 M CB -0.123 32.449 32.600 -0.046 0.000 1.374 222 M HN 0.105 nan 8.290 nan 0.000 0.411 223 E N 0.955 121.153 120.200 -0.004 0.000 2.058 223 E HA -0.159 4.188 4.350 -0.005 0.000 0.194 223 E C 1.837 178.443 176.600 0.010 0.000 0.997 223 E CA 2.011 58.412 56.400 0.001 0.000 0.801 223 E CB -0.181 29.519 29.700 -0.000 0.000 0.746 223 E HN 0.409 nan 8.360 nan 0.000 0.450 224 A N 0.064 122.893 122.820 0.014 0.000 1.972 224 A HA -0.080 4.237 4.320 -0.005 0.000 0.219 224 A C 2.166 179.766 177.584 0.027 0.000 1.169 224 A CA 1.186 53.234 52.037 0.019 0.000 0.635 224 A CB -0.546 18.466 19.000 0.020 0.000 0.810 224 A HN 0.342 nan 8.150 nan 0.000 0.446 225 L N -1.146 120.099 121.223 0.038 0.000 2.552 225 L HA 0.143 4.479 4.340 -0.005 0.000 0.227 225 L C 1.620 178.518 176.870 0.046 0.000 1.146 225 L CA 0.599 55.472 54.840 0.056 0.000 0.858 225 L CB -0.183 41.938 42.059 0.103 0.000 0.969 225 L HN 0.573 nan 8.230 nan 0.000 0.451 226 G N 0.164 108.983 108.800 0.031 0.000 2.160 226 G HA2 -0.308 3.648 3.960 -0.005 0.000 0.244 226 G HA3 -0.308 3.648 3.960 -0.005 0.000 0.244 226 G C 0.364 175.280 174.900 0.026 0.000 1.022 226 G CA -0.093 45.023 45.100 0.027 0.000 0.741 226 G HN 0.298 nan 8.290 nan 0.000 0.508 227 M N 1.603 121.213 119.600 0.016 0.000 3.596 227 M HA 0.323 4.800 4.480 -0.005 0.000 0.219 227 M C 1.815 178.105 176.300 -0.016 0.000 1.471 227 M CA 0.632 55.932 55.300 0.000 0.000 1.644 227 M CB 0.155 32.745 32.600 -0.018 0.000 1.083 227 M HN 0.235 nan 8.290 nan 0.000 0.579 228 G N -0.197 108.601 108.800 -0.003 0.000 2.572 228 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.216 228 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.216 228 G C 1.517 176.402 174.900 -0.025 0.000 1.133 228 G CA 0.614 45.709 45.100 -0.008 0.000 0.791 228 G HN 0.538 nan 8.290 nan 0.000 0.538 229 S N -0.160 115.524 115.700 -0.028 0.000 2.371 229 S HA 0.040 4.506 4.470 -0.005 0.000 0.221 229 S C 2.264 176.798 174.600 -0.110 0.000 1.036 229 S CA 0.855 59.030 58.200 -0.042 0.000 0.965 229 S CB -0.270 62.916 63.200 -0.023 0.000 0.845 229 S HN 0.309 nan 8.310 nan 0.000 0.475 230 L N 1.220 122.382 121.223 -0.101 0.000 2.012 230 L HA -0.060 4.277 4.340 -0.005 0.000 0.210 230 L C 2.210 178.994 176.870 -0.143 0.000 1.073 230 L CA 1.620 56.388 54.840 -0.120 0.000 0.748 230 L CB -0.321 41.682 42.059 -0.092 0.000 0.891 230 L HN 0.387 nan 8.230 nan 0.000 0.431 231 L N -1.022 120.134 121.223 -0.112 0.000 2.141 231 L HA -0.169 4.168 4.340 -0.005 0.000 0.209 231 L C 2.583 179.363 176.870 -0.151 0.000 1.094 231 L CA 1.000 55.777 54.840 -0.106 0.000 0.763 231 L CB -0.515 41.506 42.059 -0.063 0.000 0.908 231 L HN 0.243 nan 8.230 nan 0.000 0.437 232 S N -0.215 115.373 115.700 -0.186 0.000 2.353 232 S HA -0.177 4.290 4.470 -0.005 0.000 0.222 232 S C 2.067 176.312 174.600 -0.592 0.000 1.035 232 S CA 1.470 59.512 58.200 -0.263 0.000 1.025 232 S CB -0.407 62.688 63.200 -0.176 0.000 0.902 232 S HN 0.177 nan 8.310 nan 0.000 0.440 233 V N 2.050 121.481 119.914 -0.804 0.000 2.332 233 V HA -0.232 3.884 4.120 -0.005 0.000 0.248 233 V C 2.539 178.404 176.094 -0.381 0.000 1.055 233 V CA 1.804 63.565 62.300 -0.898 0.000 1.038 233 V CB -1.176 30.338 31.823 -0.515 0.000 0.651 233 V HN 0.575 nan 8.190 nan 0.000 0.450 234 A N -0.489 122.188 122.820 -0.238 0.000 2.119 234 A HA -0.112 4.204 4.320 -0.005 0.000 0.216 234 A C 2.363 179.901 177.584 -0.076 0.000 1.152 234 A CA 1.207 53.173 52.037 -0.117 0.000 0.708 234 A CB -0.514 18.431 19.000 -0.090 0.000 0.805 234 A HN 0.489 nan 8.150 nan 0.000 0.460 235 R N -0.170 120.277 120.500 -0.088 0.000 2.096 235 R HA -0.115 4.222 4.340 -0.005 0.000 0.235 235 R C 2.144 178.440 176.300 -0.007 0.000 1.127 235 R CA 1.490 57.567 56.100 -0.038 0.000 0.968 235 R CB -0.585 29.699 30.300 -0.027 0.000 0.861 235 R HN 0.440 nan 8.270 nan 0.000 0.440 236 G N -0.194 108.613 108.800 0.011 0.000 2.448 236 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.219 236 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.219 236 G C 0.484 175.398 174.900 0.023 0.000 1.127 236 G CA 0.557 45.677 45.100 0.033 0.000 0.766 236 G HN 0.354 nan 8.290 nan 0.000 0.552 237 S N -0.214 115.495 115.700 0.015 0.000 2.565 237 S HA 0.525 4.992 4.470 -0.005 0.000 0.274 237 S C 1.539 176.143 174.600 0.007 0.000 1.309 237 S CA 0.199 58.409 58.200 0.017 0.000 1.043 237 S CB 1.461 64.675 63.200 0.022 0.000 0.939 237 S HN 0.418 nan 8.310 nan 0.000 0.504 238 A N 4.528 127.350 122.820 0.003 0.000 2.066 238 A HA 0.068 4.385 4.320 -0.005 0.000 0.218 238 A C 0.852 178.434 177.584 -0.003 0.000 1.157 238 A CA 0.608 52.643 52.037 -0.003 0.000 0.670 238 A CB -0.397 18.598 19.000 -0.010 0.000 0.804 238 A HN 0.814 nan 8.150 nan 0.000 0.453 239 N N 2.046 120.747 118.700 0.001 0.000 2.415 239 N HA 0.136 4.873 4.740 -0.005 0.000 0.250 239 N C -0.523 174.992 175.510 0.009 0.000 1.127 239 N CA -0.006 53.048 53.050 0.006 0.000 0.945 239 N CB 0.485 38.979 38.487 0.012 0.000 1.196 239 N HN 0.197 nan 8.380 nan 0.000 0.499 240 R N 2.355 122.858 120.500 0.006 0.000 2.594 240 R HA 0.323 4.660 4.340 -0.005 0.000 0.272 240 R C -1.856 174.445 176.300 0.002 0.000 1.074 240 R CA -1.636 54.464 56.100 0.000 0.000 1.105 240 R CB -0.252 30.047 30.300 -0.001 0.000 1.008 240 R HN 0.388 nan 8.270 nan 0.000 0.472 241 P HA 0.258 nan 4.420 nan 0.000 0.274 241 P C -0.566 176.725 177.300 -0.015 0.000 1.246 241 P CA -0.317 62.774 63.100 -0.015 0.000 0.795 241 P CB 0.980 32.660 31.700 -0.034 0.000 1.006 242 R N 0.360 120.849 120.500 -0.018 0.000 2.725 242 R HA 0.501 4.838 4.340 -0.005 0.000 0.277 242 R C -0.976 175.294 176.300 -0.049 0.000 0.987 242 R CA -1.123 54.962 56.100 -0.025 0.000 0.901 242 R CB 1.380 31.675 30.300 -0.007 0.000 1.207 242 R HN 0.403 nan 8.270 nan 0.000 0.463 243 L N 3.619 124.796 121.223 -0.077 0.000 2.262 243 L HA 0.446 4.783 4.340 -0.005 0.000 0.288 243 L C -0.420 176.397 176.870 -0.088 0.000 1.035 243 L CA -0.646 54.121 54.840 -0.121 0.000 0.820 243 L CB 0.716 42.632 42.059 -0.239 0.000 1.204 243 L HN 0.625 nan 8.230 nan 0.000 0.424 244 I N 5.981 126.513 120.570 -0.063 0.000 2.312 244 I HA 0.480 4.647 4.170 -0.005 0.000 0.291 244 I C -1.097 174.991 176.117 -0.049 0.000 1.031 244 I CA 0.104 61.376 61.300 -0.046 0.000 1.293 244 I CB 1.100 39.079 38.000 -0.034 0.000 1.403 244 I HN 0.291 nan 8.210 nan 0.000 0.484 245 V N 8.294 128.192 119.914 -0.027 0.000 2.350 245 V HA 0.424 4.541 4.120 -0.005 0.000 0.285 245 V C 0.017 176.064 176.094 -0.078 0.000 1.014 245 V CA -0.528 61.773 62.300 0.001 0.000 0.831 245 V CB 1.051 32.968 31.823 0.156 0.000 1.000 245 V HN 0.636 nan 8.190 nan 0.000 0.433 246 L N 5.849 126.941 121.223 -0.219 0.000 2.329 246 L HA 0.666 5.002 4.340 -0.005 0.000 0.279 246 L C -0.167 176.542 176.870 -0.267 0.000 1.014 246 L CA -0.654 53.922 54.840 -0.440 0.000 0.814 246 L CB 1.805 43.190 42.059 -1.123 0.000 1.257 246 L HN 0.541 nan 8.230 nan 0.000 0.424 247 K N 3.386 123.805 120.400 0.031 0.000 2.378 247 K HA 0.372 4.689 4.320 -0.005 0.000 0.252 247 K C -1.532 175.461 176.600 0.655 0.000 0.931 247 K CA -0.666 55.795 56.287 0.291 0.000 0.794 247 K CB 2.920 35.487 32.500 0.112 0.000 1.181 247 K HN 0.604 nan 8.250 nan 0.000 0.425 248 W N 4.934 126.466 121.300 0.387 0.000 2.471 248 W HA 0.272 4.929 4.660 -0.005 0.000 0.318 248 W C -0.918 175.644 176.519 0.072 0.000 1.034 248 W CA -0.605 56.827 57.345 0.146 0.000 1.224 248 W CB 1.106 30.491 29.460 -0.126 0.000 1.335 248 W HN 0.594 nan 8.180 nan 0.000 0.452 249 N N 3.930 122.243 118.700 -0.645 0.000 2.466 249 N HA 0.037 4.774 4.740 -0.005 0.000 0.251 249 N C 1.311 176.358 175.510 -0.771 0.000 1.164 249 N CA 0.116 52.834 53.050 -0.553 0.000 0.888 249 N CB 0.697 38.991 38.487 -0.322 0.000 1.177 249 N HN 0.686 nan 8.380 nan 0.000 0.498 250 G N -0.427 107.735 108.800 -1.062 0.000 2.848 250 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.208 250 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.208 250 G C 1.084 175.863 174.900 -0.202 0.000 1.152 250 G CA 0.112 44.846 45.100 -0.609 0.000 0.789 250 G HN 0.363 nan 8.290 nan 0.000 0.531 251 G N -0.884 107.820 108.800 -0.161 0.000 3.651 251 G HA2 0.468 4.425 3.960 -0.005 0.000 0.279 251 G HA3 0.468 4.425 3.960 -0.005 0.000 0.279 251 G C 1.043 175.906 174.900 -0.062 0.000 1.024 251 G CA 0.485 45.551 45.100 -0.057 0.000 0.813 251 G HN 0.878 nan 8.290 nan 0.000 0.518 252 G N 1.820 110.562 108.800 -0.096 0.000 2.596 252 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.304 252 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.304 252 G C 0.921 175.788 174.900 -0.055 0.000 1.189 252 G CA 1.027 46.084 45.100 -0.073 0.000 0.986 252 G HN 0.780 nan 8.290 nan 0.000 0.548 253 D N 1.414 121.792 120.400 -0.036 0.000 2.340 253 D HA 0.588 5.224 4.640 -0.005 0.000 0.217 253 D C 1.249 177.536 176.300 -0.022 0.000 1.081 253 D CA 1.071 55.056 54.000 -0.026 0.000 0.842 253 D CB -0.327 40.462 40.800 -0.019 0.000 0.934 253 D HN 1.082 nan 8.370 nan 0.000 0.511 254 A N 0.790 123.595 122.820 -0.024 0.000 2.520 254 A HA 0.212 4.529 4.320 -0.005 0.000 0.235 254 A C 0.572 178.130 177.584 -0.043 0.000 1.065 254 A CA -0.311 51.710 52.037 -0.027 0.000 0.764 254 A CB 0.080 19.071 19.000 -0.015 0.000 1.002 254 A HN 0.205 nan 8.150 nan 0.000 0.502 255 R N 1.549 122.011 120.500 -0.064 0.000 2.679 255 R HA 0.232 4.569 4.340 -0.005 0.000 0.268 255 R C -2.223 173.975 176.300 -0.169 0.000 1.044 255 R CA -0.712 55.337 56.100 -0.085 0.000 1.105 255 R CB 0.088 30.334 30.300 -0.089 0.000 0.989 255 R HN 0.577 nan 8.270 nan 0.000 0.447 256 P HA 0.096 nan 4.420 nan 0.000 0.282 256 P C -1.261 175.868 177.300 -0.284 0.000 1.259 256 P CA -0.408 62.615 63.100 -0.128 0.000 0.826 256 P CB 0.579 32.264 31.700 -0.026 0.000 1.064 257 Y N -0.245 120.086 120.300 0.051 0.000 2.319 257 Y HA 0.317 4.864 4.550 -0.005 0.000 0.328 257 Y C 0.664 176.650 175.900 0.143 0.000 1.133 257 Y CA -0.020 58.143 58.100 0.106 0.000 1.265 257 Y CB 0.757 39.208 38.460 -0.015 0.000 1.218 257 Y HN -0.008 nan 8.280 nan 0.000 0.508 258 V N 5.550 125.652 119.914 0.313 0.000 2.483 258 V HA 0.353 4.469 4.120 -0.005 0.000 0.297 258 V C -0.428 175.833 176.094 0.277 0.000 1.027 258 V CA -0.983 61.456 62.300 0.231 0.000 0.855 258 V CB 1.444 33.386 31.823 0.198 0.000 0.995 258 V HN 0.594 nan 8.190 nan 0.000 0.424 259 L N 5.034 126.398 121.223 0.235 0.000 2.307 259 L HA 0.687 5.024 4.340 -0.005 0.000 0.284 259 L C -0.721 176.248 176.870 0.165 0.000 1.023 259 L CA -0.775 54.189 54.840 0.208 0.000 0.810 259 L CB 2.049 44.228 42.059 0.199 0.000 1.231 259 L HN 0.375 nan 8.230 nan 0.000 0.423 260 V N 2.205 122.218 119.914 0.165 0.000 2.407 260 V HA 0.590 4.706 4.120 -0.005 0.000 0.291 260 V C 0.348 176.518 176.094 0.125 0.000 1.018 260 V CA -0.495 61.896 62.300 0.150 0.000 0.842 260 V CB 1.614 33.548 31.823 0.184 0.000 0.996 260 V HN 0.875 nan 8.190 nan 0.000 0.426 261 G N 2.976 111.832 108.800 0.093 0.000 2.415 261 G HA2 0.504 4.461 3.960 -0.005 0.000 0.327 261 G HA3 0.504 4.461 3.960 -0.005 0.000 0.327 261 G C -0.627 174.314 174.900 0.068 0.000 1.182 261 G CA -0.754 44.394 45.100 0.080 0.000 0.924 261 G HN 0.655 nan 8.290 nan 0.000 0.470 262 K N 1.487 121.929 120.400 0.070 0.000 2.363 262 K HA 0.306 4.623 4.320 -0.005 0.000 0.289 262 K C 0.686 177.313 176.600 0.046 0.000 1.063 262 K CA -0.076 56.244 56.287 0.054 0.000 0.967 262 K CB 0.254 32.789 32.500 0.059 0.000 0.987 262 K HN 0.440 nan 8.250 nan 0.000 0.473 263 G N 6.325 115.146 108.800 0.035 0.000 4.873 263 G HA2 0.214 4.171 3.960 -0.005 0.000 0.314 263 G HA3 0.214 4.171 3.960 -0.005 0.000 0.314 263 G C -0.168 174.752 174.900 0.034 0.000 1.426 263 G CA -0.508 44.617 45.100 0.042 0.000 1.136 263 G HN 0.552 nan 8.290 nan 0.000 0.589 264 I N 3.138 123.723 120.570 0.024 0.000 2.389 264 I HA 0.033 4.200 4.170 -0.005 0.000 0.295 264 I C 1.970 178.108 176.117 0.034 0.000 1.117 264 I CA 0.230 61.537 61.300 0.012 0.000 1.317 264 I CB 0.237 38.225 38.000 -0.019 0.000 1.431 264 I HN 0.338 nan 8.210 nan 0.000 0.521 265 T N 3.516 118.110 114.554 0.067 0.000 2.915 265 T HA -0.063 4.284 4.350 -0.005 0.000 0.269 265 T C 0.331 175.142 174.700 0.186 0.000 1.071 265 T CA 0.750 62.913 62.100 0.106 0.000 1.132 265 T CB 0.046 68.979 68.868 0.108 0.000 0.878 265 T HN 0.304 nan 8.240 nan 0.000 0.479 266 F N 0.488 120.430 119.950 -0.014 0.000 2.665 266 F HA 0.517 5.041 4.527 -0.005 0.000 0.308 266 F C -2.330 173.464 175.800 -0.011 0.000 1.112 266 F CA -1.696 56.290 58.000 -0.024 0.000 0.972 266 F CB 2.136 41.117 39.000 -0.031 0.000 1.295 266 F HN -0.121 nan 8.300 nan 0.000 0.440 267 D N 2.029 121.867 120.400 -0.937 0.000 2.469 267 D HA 0.233 4.870 4.640 -0.005 0.000 0.251 267 D C 0.580 176.539 176.300 -0.569 0.000 1.173 267 D CA 0.033 53.726 54.000 -0.512 0.000 0.882 267 D CB 1.547 42.152 40.800 -0.326 0.000 1.129 267 D HN 0.601 nan 8.370 nan 0.000 0.549 268 T N 0.514 114.971 114.554 -0.162 0.000 3.088 268 T HA 0.251 4.598 4.350 -0.005 0.000 0.259 268 T C 1.576 176.260 174.700 -0.027 0.000 1.122 268 T CA 0.680 62.788 62.100 0.013 0.000 1.095 268 T CB 0.061 69.020 68.868 0.152 0.000 0.930 268 T HN 0.626 nan 8.240 nan 0.000 0.508 269 G N 0.727 109.495 108.800 -0.054 0.000 2.217 269 G HA2 0.121 4.078 3.960 -0.005 0.000 0.246 269 G HA3 0.121 4.078 3.960 -0.005 0.000 0.246 269 G C 1.106 176.007 174.900 0.002 0.000 0.990 269 G CA 0.326 45.406 45.100 -0.033 0.000 0.627 269 G HN 1.689 nan 8.290 nan 0.000 0.522 270 G N -1.196 107.627 108.800 0.038 0.000 2.575 270 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.267 270 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.267 270 G C 1.679 176.577 174.900 -0.004 0.000 1.264 270 G CA 2.500 47.633 45.100 0.054 0.000 0.935 270 G HN 1.942 nan 8.290 nan 0.000 0.568 271 V N 0.430 120.319 119.914 -0.042 0.000 2.469 271 V HA -0.076 4.041 4.120 -0.005 0.000 0.251 271 V C 1.581 177.636 176.094 -0.065 0.000 1.064 271 V CA 2.678 64.944 62.300 -0.057 0.000 1.066 271 V CB -0.605 31.176 31.823 -0.070 0.000 0.667 271 V HN 0.638 nan 8.190 nan 0.000 0.461 272 N N 2.225 120.871 118.700 -0.091 0.000 3.059 272 N HA 0.079 4.816 4.740 -0.005 0.000 0.321 272 N C -0.037 175.444 175.510 -0.047 0.000 1.224 272 N CA 0.022 53.028 53.050 -0.075 0.000 1.197 272 N CB -0.238 38.190 38.487 -0.099 0.000 1.453 272 N HN 0.466 nan 8.380 nan 0.000 0.544 273 L N 1.239 122.444 121.223 -0.030 0.000 2.514 273 L HA -0.048 4.289 4.340 -0.005 0.000 0.280 273 L C 0.480 177.340 176.870 -0.016 0.000 1.223 273 L CA 0.327 55.159 54.840 -0.013 0.000 0.864 273 L CB 0.361 42.420 42.059 -0.000 0.000 1.118 273 L HN 0.118 nan 8.230 nan 0.000 0.494 274 K N 3.372 123.764 120.400 -0.013 0.000 2.237 274 K HA 0.066 4.383 4.320 -0.005 0.000 0.283 274 K C 0.834 177.434 176.600 0.000 0.000 1.080 274 K CA 0.706 56.984 56.287 -0.015 0.000 0.965 274 K CB -0.051 32.434 32.500 -0.025 0.000 1.098 274 K HN 0.821 nan 8.250 nan 0.000 0.434 275 T N -1.286 113.266 114.554 -0.003 0.000 3.023 275 T HA -0.000 4.346 4.350 -0.005 0.000 0.253 275 T C 1.188 175.890 174.700 0.002 0.000 1.038 275 T CA -0.197 61.904 62.100 0.002 0.000 0.962 275 T CB 0.312 69.179 68.868 -0.001 0.000 1.018 275 T HN 0.264 nan 8.240 nan 0.000 0.521 276 Q N 1.507 121.306 119.800 -0.001 0.000 2.378 276 Q HA 0.345 4.682 4.340 -0.005 0.000 0.205 276 Q C 1.257 177.260 176.000 0.006 0.000 0.954 276 Q CA 0.939 56.741 55.803 -0.000 0.000 0.901 276 Q CB 0.028 28.762 28.738 -0.006 0.000 0.981 276 Q HN 0.808 nan 8.270 nan 0.000 0.483 277 G N -2.035 106.772 108.800 0.010 0.000 2.375 277 G HA2 0.236 4.192 3.960 -0.005 0.000 0.663 277 G HA3 0.236 4.192 3.960 -0.005 0.000 0.663 277 G C 0.294 175.206 174.900 0.021 0.000 1.391 277 G CA -0.287 44.824 45.100 0.018 0.000 0.949 277 G HN 0.418 nan 8.290 nan 0.000 0.646 278 G N -0.683 108.136 108.800 0.032 0.000 2.168 278 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.263 278 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.263 278 G C 1.585 176.508 174.900 0.038 0.000 0.977 278 G CA 1.109 46.233 45.100 0.040 0.000 0.659 278 G HN 1.975 nan 8.290 nan 0.000 0.533 279 I N 0.700 121.292 120.570 0.037 0.000 2.300 279 I HA -0.266 3.901 4.170 -0.005 0.000 0.252 279 I C 2.454 178.645 176.117 0.124 0.000 1.119 279 I CA 2.722 64.050 61.300 0.046 0.000 1.384 279 I CB 0.022 38.068 38.000 0.076 0.000 1.062 279 I HN 0.478 nan 8.210 nan 0.000 0.426 280 E N 0.730 121.007 120.200 0.128 0.000 2.204 280 E HA -0.224 4.123 4.350 -0.005 0.000 0.195 280 E C 1.718 178.394 176.600 0.126 0.000 0.990 280 E CA 1.127 57.615 56.400 0.147 0.000 0.821 280 E CB -0.481 29.270 29.700 0.085 0.000 0.750 280 E HN 0.572 nan 8.360 nan 0.000 0.477 281 E N 0.285 120.547 120.200 0.104 0.000 2.516 281 E HA -0.040 4.307 4.350 -0.005 0.000 0.199 281 E C 1.147 177.782 176.600 0.060 0.000 1.069 281 E CA 0.470 56.959 56.400 0.149 0.000 0.876 281 E CB -0.065 29.747 29.700 0.187 0.000 0.843 281 E HN 0.382 nan 8.360 nan 0.000 0.530 282 M N 0.715 120.292 119.600 -0.039 0.000 2.618 282 M HA -0.019 4.457 4.480 -0.005 0.000 0.240 282 M C 1.875 178.063 176.300 -0.186 0.000 1.123 282 M CA 0.670 55.812 55.300 -0.262 0.000 1.060 282 M CB -0.489 31.691 32.600 -0.700 0.000 1.535 282 M HN 0.075 nan 8.290 nan 0.000 0.507 283 K N -0.173 120.212 120.400 -0.024 0.000 2.360 283 K HA -0.158 4.159 4.320 -0.005 0.000 0.201 283 K C 0.777 177.228 176.600 -0.248 0.000 1.046 283 K CA 1.368 57.592 56.287 -0.105 0.000 0.945 283 K CB -0.426 31.924 32.500 -0.251 0.000 0.750 283 K HN 0.221 nan 8.250 nan 0.000 0.464 284 Y N 1.292 121.612 120.300 0.032 0.000 2.529 284 Y HA 0.054 4.601 4.550 -0.005 0.000 0.290 284 Y C 0.904 176.804 175.900 0.000 0.000 1.177 284 Y CA 0.023 58.130 58.100 0.011 0.000 1.305 284 Y CB -0.162 38.299 38.460 0.001 0.000 1.047 284 Y HN 0.155 nan 8.280 nan 0.000 0.522 285 D N 0.126 120.569 120.400 0.071 0.000 2.336 285 D HA -0.026 4.611 4.640 -0.005 0.000 0.229 285 D C 1.203 177.528 176.300 0.042 0.000 1.061 285 D CA 0.499 54.519 54.000 0.033 0.000 0.875 285 D CB 0.000 40.767 40.800 -0.056 0.000 0.904 285 D HN 0.340 nan 8.370 nan 0.000 0.525 286 M N -2.820 116.823 119.600 0.070 0.000 2.346 286 M HA 0.297 4.774 4.480 -0.005 0.000 0.280 286 M C 1.350 177.704 176.300 0.091 0.000 1.075 286 M CA -0.211 55.134 55.300 0.074 0.000 0.989 286 M CB -0.673 31.975 32.600 0.079 0.000 1.447 286 M HN -0.168 nan 8.290 nan 0.000 0.511 287 C N 1.560 120.925 119.300 0.108 0.000 2.410 287 C HA 0.006 4.463 4.460 -0.005 0.000 0.281 287 C C 2.819 177.852 174.990 0.071 0.000 1.318 287 C CA 1.424 60.502 59.018 0.100 0.000 1.776 287 C CB -1.682 26.119 27.740 0.101 0.000 1.942 287 C HN 0.835 nan 8.230 nan 0.000 0.508 288 G N 0.674 109.512 108.800 0.063 0.000 2.459 288 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.217 288 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.217 288 G C 1.819 176.756 174.900 0.062 0.000 1.183 288 G CA 1.161 46.294 45.100 0.056 0.000 0.776 288 G HN 0.551 nan 8.290 nan 0.000 0.552 289 G N 1.151 109.990 108.800 0.066 0.000 2.476 289 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.218 289 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.218 289 G C 2.060 177.007 174.900 0.078 0.000 1.164 289 G CA 1.701 46.840 45.100 0.066 0.000 0.768 289 G HN 0.710 nan 8.290 nan 0.000 0.560 290 A N -0.538 122.338 122.820 0.094 0.000 1.969 290 A HA 0.059 4.376 4.320 -0.005 0.000 0.218 290 A C 2.471 180.115 177.584 0.101 0.000 1.169 290 A CA 2.341 54.449 52.037 0.118 0.000 0.635 290 A CB -0.641 18.432 19.000 0.122 0.000 0.810 290 A HN 0.319 nan 8.150 nan 0.000 0.445 291 T N -0.615 113.982 114.554 0.073 0.000 2.937 291 T HA -0.040 4.307 4.350 -0.005 0.000 0.260 291 T C 1.968 176.697 174.700 0.048 0.000 1.051 291 T CA 1.640 63.771 62.100 0.052 0.000 1.141 291 T CB -0.323 68.569 68.868 0.039 0.000 0.879 291 T HN 0.510 nan 8.240 nan 0.000 0.459 292 V N -0.323 119.625 119.914 0.056 0.000 2.719 292 V HA 0.078 4.195 4.120 -0.005 0.000 0.252 292 V C 2.164 178.292 176.094 0.057 0.000 1.065 292 V CA 1.148 63.489 62.300 0.067 0.000 1.086 292 V CB -0.917 30.952 31.823 0.078 0.000 0.700 292 V HN 0.444 nan 8.190 nan 0.000 0.467 293 I N 1.894 122.485 120.570 0.035 0.000 2.202 293 I HA -0.036 4.131 4.170 -0.005 0.000 0.242 293 I C 2.816 178.875 176.117 -0.097 0.000 1.091 293 I CA 1.655 62.947 61.300 -0.013 0.000 1.368 293 I CB -1.009 37.004 38.000 0.023 0.000 1.058 293 I HN 0.429 nan 8.210 nan 0.000 0.410 294 G N 0.497 109.274 108.800 -0.038 0.000 2.446 294 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.217 294 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.217 294 G C 1.636 176.456 174.900 -0.133 0.000 1.168 294 G CA 1.566 46.614 45.100 -0.088 0.000 0.771 294 G HN 0.297 nan 8.290 nan 0.000 0.551 295 T N 0.729 115.255 114.554 -0.048 0.000 2.699 295 T HA -0.182 4.164 4.350 -0.005 0.000 0.268 295 T C 1.936 176.580 174.700 -0.093 0.000 1.036 295 T CA 1.262 63.334 62.100 -0.046 0.000 1.147 295 T CB -0.354 68.535 68.868 0.034 0.000 0.862 295 T HN 0.268 nan 8.240 nan 0.000 0.446 296 F N 1.641 121.473 119.950 -0.196 0.000 2.091 296 F HA -0.193 4.331 4.527 -0.005 0.000 0.299 296 F C 2.306 177.864 175.800 -0.403 0.000 1.103 296 F CA 1.073 58.935 58.000 -0.231 0.000 1.228 296 F CB -0.417 38.474 39.000 -0.181 0.000 0.984 296 F HN -0.088 nan 8.300 nan 0.000 0.477 297 V N 0.322 119.910 119.914 -0.544 0.000 2.295 297 V HA -0.340 3.776 4.120 -0.005 0.000 0.246 297 V C 2.678 178.425 176.094 -0.578 0.000 1.049 297 V CA 1.833 63.591 62.300 -0.903 0.000 1.024 297 V CB -1.473 29.605 31.823 -1.241 0.000 0.648 297 V HN 0.500 nan 8.190 nan 0.000 0.447 298 A N -0.449 122.122 122.820 -0.415 0.000 1.877 298 A HA -0.242 4.074 4.320 -0.005 0.000 0.216 298 A C 2.403 179.746 177.584 -0.402 0.000 1.186 298 A CA 2.597 54.440 52.037 -0.322 0.000 0.620 298 A CB -1.058 17.813 19.000 -0.215 0.000 0.822 298 A HN 0.497 nan 8.150 nan 0.000 0.443 299 T N -0.469 113.803 114.554 -0.470 0.000 2.746 299 T HA -0.114 4.233 4.350 -0.005 0.000 0.267 299 T C 1.866 175.996 174.700 -0.950 0.000 1.039 299 T CA 1.636 63.397 62.100 -0.565 0.000 1.142 299 T CB -0.361 68.201 68.868 -0.511 0.000 0.866 299 T HN 0.152 nan 8.240 nan 0.000 0.444 300 V N 1.144 120.345 119.914 -1.188 0.000 2.379 300 V HA -0.079 4.038 4.120 -0.005 0.000 0.245 300 V C 2.578 178.035 176.094 -1.063 0.000 1.044 300 V CA 1.280 62.625 62.300 -1.592 0.000 1.036 300 V CB -0.346 30.774 31.823 -1.170 0.000 0.664 300 V HN 0.262 nan 8.190 nan 0.000 0.453 301 K N 0.679 120.655 120.400 -0.707 0.000 2.097 301 K HA 0.032 4.349 4.320 -0.005 0.000 0.205 301 K C 2.038 178.436 176.600 -0.337 0.000 1.050 301 K CA 1.499 57.499 56.287 -0.479 0.000 0.938 301 K CB -0.746 31.565 32.500 -0.315 0.000 0.718 301 K HN 0.464 nan 8.250 nan 0.000 0.442 302 A N 0.608 123.224 122.820 -0.340 0.000 2.238 302 A HA -0.010 4.307 4.320 -0.005 0.000 0.208 302 A C 0.057 177.534 177.584 -0.179 0.000 1.177 302 A CA 0.316 52.223 52.037 -0.218 0.000 0.804 302 A CB -0.298 18.585 19.000 -0.195 0.000 0.823 302 A HN 0.425 nan 8.150 nan 0.000 0.482 303 E N -0.866 119.168 120.200 -0.276 0.000 2.297 303 E HA -0.173 4.174 4.350 -0.005 0.000 0.228 303 E C -0.793 175.887 176.600 0.133 0.000 1.213 303 E CA 0.149 56.528 56.400 -0.035 0.000 0.712 303 E CB -1.612 28.137 29.700 0.083 0.000 1.202 303 E HN 0.662 nan 8.360 nan 0.000 0.376 304 L N 1.046 122.293 121.223 0.040 0.000 2.455 304 L HA 0.131 4.468 4.340 -0.005 0.000 0.272 304 L C -1.267 175.771 176.870 0.279 0.000 1.174 304 L CA -1.449 53.448 54.840 0.095 0.000 0.869 304 L CB 0.066 42.109 42.059 -0.027 0.000 1.130 304 L HN -0.021 nan 8.230 nan 0.000 0.474 305 P HA 0.112 nan 4.420 nan 0.000 0.228 305 P C -0.657 176.688 177.300 0.075 0.000 1.748 305 P CA 0.267 63.425 63.100 0.097 0.000 0.909 305 P CB -0.606 31.121 31.700 0.044 0.000 1.882 306 I N -3.416 117.237 120.570 0.138 0.000 3.042 306 I HA 0.556 4.723 4.170 -0.005 0.000 0.310 306 I C -0.546 175.643 176.117 0.120 0.000 1.117 306 I CA -1.536 59.839 61.300 0.125 0.000 1.003 306 I CB 1.748 39.821 38.000 0.122 0.000 1.228 306 I HN -0.351 nan 8.210 nan 0.000 0.443 307 N N 3.255 122.022 118.700 0.111 0.000 2.430 307 N HA 0.512 5.249 4.740 -0.005 0.000 0.265 307 N C -1.234 174.400 175.510 0.207 0.000 1.100 307 N CA -0.112 52.988 53.050 0.083 0.000 0.961 307 N CB 1.469 39.963 38.487 0.012 0.000 1.075 307 N HN 0.578 nan 8.380 nan 0.000 0.478 308 L N 3.193 124.568 121.223 0.253 0.000 2.381 308 L HA 0.559 4.895 4.340 -0.005 0.000 0.274 308 L C -1.288 175.733 176.870 0.252 0.000 0.988 308 L CA -0.683 54.332 54.840 0.292 0.000 0.824 308 L CB 1.833 44.098 42.059 0.342 0.000 1.263 308 L HN 0.168 nan 8.230 nan 0.000 0.410 309 V N 5.481 125.457 119.914 0.104 0.000 2.540 309 V HA 0.606 4.723 4.120 -0.005 0.000 0.302 309 V C -0.626 175.466 176.094 -0.004 0.000 1.035 309 V CA -0.685 61.567 62.300 -0.079 0.000 0.873 309 V CB 2.012 33.517 31.823 -0.531 0.000 0.992 309 V HN 0.521 nan 8.190 nan 0.000 0.428 310 V N 5.435 125.322 119.914 -0.046 0.000 2.448 310 V HA 0.512 4.629 4.120 -0.005 0.000 0.295 310 V C -0.413 175.660 176.094 -0.036 0.000 1.025 310 V CA -0.487 61.803 62.300 -0.016 0.000 0.859 310 V CB 2.112 33.901 31.823 -0.056 0.000 0.988 310 V HN 0.629 nan 8.190 nan 0.000 0.431 311 V N 5.852 125.794 119.914 0.047 0.000 2.448 311 V HA 0.558 4.675 4.120 -0.005 0.000 0.295 311 V C -0.418 175.700 176.094 0.041 0.000 1.025 311 V CA -0.576 61.766 62.300 0.070 0.000 0.859 311 V CB 1.905 33.841 31.823 0.188 0.000 0.988 311 V HN 0.571 nan 8.190 nan 0.000 0.431 312 V N 7.030 126.945 119.914 0.002 0.000 2.419 312 V HA 0.363 4.480 4.120 -0.005 0.000 0.287 312 V C -2.430 173.652 176.094 -0.019 0.000 1.017 312 V CA -1.684 60.618 62.300 0.004 0.000 0.844 312 V CB 2.163 33.991 31.823 0.008 0.000 1.011 312 V HN 0.730 nan 8.190 nan 0.000 0.429 313 P HA 0.284 nan 4.420 nan 0.000 0.270 313 P C -0.520 176.770 177.300 -0.016 0.000 1.242 313 P CA 0.161 63.238 63.100 -0.039 0.000 0.768 313 P CB 1.276 32.951 31.700 -0.041 0.000 0.820 314 A N 4.460 127.271 122.820 -0.015 0.000 2.277 314 A HA 0.603 4.920 4.320 -0.005 0.000 0.318 314 A C -0.574 177.011 177.584 0.001 0.000 1.339 314 A CA -0.603 51.439 52.037 0.009 0.000 0.875 314 A CB 0.606 19.619 19.000 0.022 0.000 1.158 314 A HN 0.368 nan 8.150 nan 0.000 0.514 315 V N 1.981 121.897 119.914 0.004 0.000 2.888 315 V HA 0.397 4.514 4.120 -0.005 0.000 0.309 315 V C -0.403 175.698 176.094 0.011 0.000 1.114 315 V CA -0.666 61.629 62.300 -0.010 0.000 0.940 315 V CB 2.151 33.950 31.823 -0.040 0.000 1.021 315 V HN 0.967 nan 8.190 nan 0.000 0.426 316 E N 2.681 122.892 120.200 0.019 0.000 2.166 316 E HA 0.373 4.720 4.350 -0.005 0.000 0.275 316 E C -0.747 175.873 176.600 0.034 0.000 0.941 316 E CA -0.622 55.809 56.400 0.051 0.000 0.784 316 E CB 1.152 30.896 29.700 0.073 0.000 1.115 316 E HN 0.645 nan 8.360 nan 0.000 0.399 317 N N 3.174 121.900 118.700 0.044 0.000 2.645 317 N HA 0.306 5.043 4.740 -0.005 0.000 0.233 317 N C -1.621 173.940 175.510 0.085 0.000 1.058 317 N CA -0.187 52.888 53.050 0.041 0.000 0.942 317 N CB 0.968 39.466 38.487 0.018 0.000 1.210 317 N HN 0.494 nan 8.380 nan 0.000 0.512 318 A N 3.230 126.101 122.820 0.086 0.000 2.337 318 A HA 0.596 4.913 4.320 -0.005 0.000 0.331 318 A C -0.267 177.368 177.584 0.084 0.000 1.137 318 A CA -0.826 51.269 52.037 0.096 0.000 0.807 318 A CB 0.672 19.716 19.000 0.074 0.000 1.250 318 A HN 0.696 nan 8.150 nan 0.000 0.468 319 I N 0.696 121.309 120.570 0.073 0.000 2.440 319 I HA 0.593 4.760 4.170 -0.005 0.000 0.294 319 I C -0.701 175.440 176.117 0.041 0.000 0.995 319 I CA 0.162 61.493 61.300 0.053 0.000 1.306 319 I CB 1.183 39.207 38.000 0.040 0.000 1.407 319 I HN 0.863 nan 8.210 nan 0.000 0.501 320 D N 2.753 123.173 120.400 0.034 0.000 2.798 320 D HA 0.247 4.884 4.640 -0.005 0.000 0.265 320 D C 0.377 176.691 176.300 0.022 0.000 1.223 320 D CA 0.006 54.022 54.000 0.026 0.000 0.743 320 D CB 0.883 41.701 40.800 0.030 0.000 1.276 320 D HN 0.525 nan 8.370 nan 0.000 0.421 321 G N 0.406 109.215 108.800 0.015 0.000 2.559 321 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.216 321 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.216 321 G C 0.883 175.793 174.900 0.016 0.000 1.126 321 G CA 0.312 45.419 45.100 0.012 0.000 0.778 321 G HN 0.350 nan 8.290 nan 0.000 0.543 322 N N 0.040 118.753 118.700 0.022 0.000 2.416 322 N HA 0.392 5.129 4.740 -0.005 0.000 0.267 322 N C 0.170 175.708 175.510 0.047 0.000 1.294 322 N CA -0.221 52.845 53.050 0.027 0.000 0.891 322 N CB 0.394 38.892 38.487 0.019 0.000 1.238 322 N HN 0.186 nan 8.380 nan 0.000 0.508 323 A N 0.571 123.429 122.820 0.063 0.000 2.316 323 A HA 0.427 4.744 4.320 -0.005 0.000 0.284 323 A C -0.243 177.444 177.584 0.171 0.000 1.115 323 A CA -0.600 51.508 52.037 0.118 0.000 0.812 323 A CB 0.024 19.091 19.000 0.111 0.000 1.064 323 A HN 0.381 nan 8.150 nan 0.000 0.489 324 Y N 0.616 120.903 120.300 -0.020 0.000 2.511 324 Y HA 0.508 5.055 4.550 -0.005 0.000 0.347 324 Y C 0.158 176.038 175.900 -0.033 0.000 1.257 324 Y CA -0.524 57.560 58.100 -0.027 0.000 1.469 324 Y CB 0.242 38.684 38.460 -0.030 0.000 1.353 324 Y HN 0.650 nan 8.280 nan 0.000 0.617 325 R N 2.729 123.114 120.500 -0.191 0.000 2.778 325 R HA 0.493 4.830 4.340 -0.005 0.000 0.277 325 R C -2.623 173.474 176.300 -0.337 0.000 0.977 325 R CA -2.277 53.672 56.100 -0.251 0.000 0.950 325 R CB 1.417 31.645 30.300 -0.120 0.000 1.165 325 R HN 0.516 nan 8.270 nan 0.000 0.474 326 P HA -0.058 nan 4.420 nan 0.000 0.271 326 P C -0.115 177.089 177.300 -0.159 0.000 1.220 326 P CA 0.454 63.412 63.100 -0.236 0.000 0.768 326 P CB 1.333 32.926 31.700 -0.179 0.000 0.848 327 S N 0.621 116.234 115.700 -0.145 0.000 2.541 327 S HA -0.139 4.328 4.470 -0.005 0.000 0.262 327 S C 0.014 174.555 174.600 -0.098 0.000 1.321 327 S CA 0.440 58.574 58.200 -0.108 0.000 1.243 327 S CB -2.533 60.597 63.200 -0.115 0.000 1.531 327 S HN 0.422 nan 8.310 nan 0.000 0.656 328 D N 1.257 121.603 120.400 -0.089 0.000 2.372 328 D HA 0.561 5.198 4.640 -0.005 0.000 0.243 328 D C 0.002 176.305 176.300 0.006 0.000 1.121 328 D CA 0.343 54.323 54.000 -0.032 0.000 0.898 328 D CB 1.486 42.288 40.800 0.002 0.000 1.202 328 D HN 0.377 nan 8.370 nan 0.000 0.428 329 V N 3.626 123.563 119.914 0.038 0.000 2.409 329 V HA 0.409 4.526 4.120 -0.005 0.000 0.291 329 V C 0.218 176.361 176.094 0.081 0.000 1.020 329 V CA -0.761 61.583 62.300 0.073 0.000 0.848 329 V CB 1.194 33.073 31.823 0.094 0.000 0.990 329 V HN 0.385 nan 8.190 nan 0.000 0.430 330 I N 1.229 121.858 120.570 0.098 0.000 2.740 330 I HA 0.711 4.878 4.170 -0.005 0.000 0.303 330 I C -0.331 175.842 176.117 0.093 0.000 1.044 330 I CA -0.407 60.947 61.300 0.090 0.000 1.064 330 I CB 2.634 40.692 38.000 0.096 0.000 1.249 330 I HN 0.422 nan 8.210 nan 0.000 0.433 331 T N 3.772 118.370 114.554 0.073 0.000 2.733 331 T HA 0.312 4.659 4.350 -0.005 0.000 0.294 331 T C 0.398 175.143 174.700 0.075 0.000 0.956 331 T CA -0.423 61.723 62.100 0.076 0.000 0.987 331 T CB 0.756 69.659 68.868 0.057 0.000 0.920 331 T HN 0.812 nan 8.240 nan 0.000 0.470 332 S N 3.775 119.540 115.700 0.109 0.000 2.608 332 S HA 0.219 4.686 4.470 -0.005 0.000 0.261 332 S C 1.688 176.342 174.600 0.090 0.000 1.314 332 S CA -0.829 57.434 58.200 0.105 0.000 0.992 332 S CB 0.461 63.788 63.200 0.211 0.000 0.935 332 S HN 0.790 nan 8.310 nan 0.000 0.564 333 M N 1.630 121.272 119.600 0.071 0.000 2.202 333 M HA -0.134 4.343 4.480 -0.005 0.000 0.262 333 M C 1.864 178.211 176.300 0.079 0.000 1.063 333 M CA 2.074 57.414 55.300 0.067 0.000 1.097 333 M CB -0.581 32.058 32.600 0.066 0.000 1.382 333 M HN 0.917 nan 8.290 nan 0.000 0.413 334 S N -0.998 114.777 115.700 0.125 0.000 2.603 334 S HA 0.196 4.663 4.470 -0.005 0.000 0.229 334 S C 1.531 176.160 174.600 0.048 0.000 0.972 334 S CA 0.552 58.806 58.200 0.092 0.000 0.935 334 S CB -0.372 62.906 63.200 0.129 0.000 0.769 334 S HN 0.820 nan 8.310 nan 0.000 0.536 335 G N 0.956 109.792 108.800 0.061 0.000 2.241 335 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.244 335 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.244 335 G C 0.058 174.983 174.900 0.041 0.000 0.998 335 G CA 0.140 45.264 45.100 0.040 0.000 0.621 335 G HN 0.572 nan 8.290 nan 0.000 0.519 336 K N 2.104 122.533 120.400 0.048 0.000 2.401 336 K HA 0.415 4.731 4.320 -0.005 0.000 0.278 336 K C 0.873 177.536 176.600 0.105 0.000 1.018 336 K CA 0.754 57.063 56.287 0.037 0.000 0.981 336 K CB 0.486 32.955 32.500 -0.051 0.000 0.933 336 K HN 0.417 nan 8.250 nan 0.000 0.477 337 T N 0.381 114.990 114.554 0.092 0.000 2.845 337 T HA 0.511 4.858 4.350 -0.005 0.000 0.288 337 T C 0.169 174.967 174.700 0.165 0.000 0.980 337 T CA -0.801 61.372 62.100 0.121 0.000 1.071 337 T CB 0.417 69.346 68.868 0.102 0.000 0.941 337 T HN 0.330 nan 8.240 nan 0.000 0.487 338 I N 2.060 122.745 120.570 0.191 0.000 2.433 338 I HA 0.375 4.542 4.170 -0.005 0.000 0.292 338 I C 0.224 176.431 176.117 0.150 0.000 1.001 338 I CA -0.852 60.589 61.300 0.235 0.000 1.119 338 I CB 2.031 40.222 38.000 0.318 0.000 1.289 338 I HN 0.734 nan 8.210 nan 0.000 0.438 339 E N 5.602 125.874 120.200 0.119 0.000 2.146 339 E HA 0.329 4.676 4.350 -0.005 0.000 0.282 339 E C -1.133 175.325 176.600 -0.236 0.000 0.989 339 E CA -0.659 55.748 56.400 0.013 0.000 0.799 339 E CB 1.373 31.168 29.700 0.159 0.000 1.088 339 E HN 0.385 nan 8.360 nan 0.000 0.397 340 V N 5.564 125.362 119.914 -0.194 0.000 2.352 340 V HA 0.120 4.236 4.120 -0.005 0.000 0.253 340 V C 1.271 177.125 176.094 -0.400 0.000 1.083 340 V CA 0.427 62.564 62.300 -0.271 0.000 0.993 340 V CB 0.709 32.416 31.823 -0.193 0.000 1.111 340 V HN 0.948 nan 8.190 nan 0.000 0.490 341 G N 4.394 112.806 108.800 -0.647 0.000 2.448 341 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.218 341 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.218 341 G C 0.517 175.293 174.900 -0.208 0.000 1.135 341 G CA 0.249 45.062 45.100 -0.479 0.000 0.784 341 G HN 0.649 nan 8.290 nan 0.000 0.543 342 N N -1.615 116.943 118.700 -0.236 0.000 2.493 342 N HA 0.230 4.967 4.740 -0.005 0.000 0.279 342 N C 0.901 176.282 175.510 -0.215 0.000 1.082 342 N CA 0.144 53.084 53.050 -0.183 0.000 0.963 342 N CB 1.192 39.606 38.487 -0.122 0.000 1.627 342 N HN -0.081 nan 8.380 nan 0.000 0.499 343 T N -0.850 113.546 114.554 -0.264 0.000 3.055 343 T HA -0.053 4.293 4.350 -0.005 0.000 0.265 343 T C 1.056 175.730 174.700 -0.043 0.000 1.111 343 T CA 0.835 62.742 62.100 -0.321 0.000 1.118 343 T CB -0.072 68.478 68.868 -0.530 0.000 0.909 343 T HN 0.435 nan 8.240 nan 0.000 0.501 344 D N 1.759 122.117 120.400 -0.070 0.000 2.349 344 D HA 0.237 4.874 4.640 -0.005 0.000 0.224 344 D C 0.848 177.116 176.300 -0.053 0.000 1.029 344 D CA 0.004 53.977 54.000 -0.045 0.000 0.879 344 D CB -0.314 40.450 40.800 -0.059 0.000 0.906 344 D HN 0.539 nan 8.370 nan 0.000 0.528 345 A N 0.991 123.769 122.820 -0.070 0.000 3.290 345 A HA 0.209 4.526 4.320 -0.005 0.000 0.297 345 A C 1.122 178.648 177.584 -0.098 0.000 1.285 345 A CA -0.439 51.537 52.037 -0.101 0.000 1.060 345 A CB -0.051 18.859 19.000 -0.151 0.000 1.114 345 A HN 0.165 nan 8.150 nan 0.000 0.601 346 E N 0.097 120.277 120.200 -0.035 0.000 2.431 346 E HA 0.035 4.382 4.350 -0.005 0.000 0.200 346 E C 1.374 177.943 176.600 -0.050 0.000 0.995 346 E CA 0.960 57.358 56.400 -0.003 0.000 0.915 346 E CB -0.749 28.998 29.700 0.079 0.000 0.930 346 E HN 0.367 nan 8.360 nan 0.000 0.496 347 G N 3.098 111.871 108.800 -0.046 0.000 2.476 347 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.218 347 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.218 347 G C 1.859 176.741 174.900 -0.029 0.000 1.164 347 G CA 1.476 46.560 45.100 -0.027 0.000 0.768 347 G HN 0.460 nan 8.290 nan 0.000 0.560 348 R N 0.210 120.671 120.500 -0.065 0.000 2.189 348 R HA 0.203 4.540 4.340 -0.005 0.000 0.218 348 R C 2.212 178.508 176.300 -0.006 0.000 1.074 348 R CA 0.825 56.904 56.100 -0.035 0.000 0.991 348 R CB -0.508 29.698 30.300 -0.157 0.000 0.883 348 R HN 0.396 nan 8.270 nan 0.000 0.457 349 L N 1.502 122.676 121.223 -0.081 0.000 2.240 349 L HA 0.035 4.372 4.340 -0.005 0.000 0.211 349 L C 2.629 179.447 176.870 -0.086 0.000 1.106 349 L CA 0.825 55.630 54.840 -0.058 0.000 0.793 349 L CB -0.406 41.616 42.059 -0.062 0.000 0.927 349 L HN 0.281 nan 8.230 nan 0.000 0.446 350 I N -2.896 117.625 120.570 -0.082 0.000 2.584 350 I HA -0.136 4.031 4.170 -0.005 0.000 0.255 350 I C 2.229 178.308 176.117 -0.064 0.000 1.145 350 I CA 0.951 62.204 61.300 -0.079 0.000 1.462 350 I CB -0.154 37.806 38.000 -0.066 0.000 1.102 350 I HN 0.071 nan 8.210 nan 0.000 0.433 351 L N 1.753 122.951 121.223 -0.042 0.000 2.056 351 L HA -0.183 4.154 4.340 -0.005 0.000 0.207 351 L C 3.218 180.026 176.870 -0.103 0.000 1.078 351 L CA 1.670 56.498 54.840 -0.021 0.000 0.749 351 L CB -0.793 41.289 42.059 0.038 0.000 0.901 351 L HN 0.637 nan 8.230 nan 0.000 0.433 352 C N -1.268 117.886 119.300 -0.243 0.000 2.403 352 C HA -0.167 4.290 4.460 -0.005 0.000 0.277 352 C C 2.194 176.953 174.990 -0.385 0.000 1.248 352 C CA 0.612 59.248 59.018 -0.636 0.000 1.762 352 C CB -1.001 25.828 27.740 -1.518 0.000 2.014 352 C HN 0.478 nan 8.230 nan 0.000 0.486 353 D N 1.498 121.770 120.400 -0.213 0.000 2.162 353 D HA 0.080 4.717 4.640 -0.005 0.000 0.203 353 D C 2.518 178.826 176.300 0.012 0.000 0.967 353 D CA 1.836 55.786 54.000 -0.082 0.000 0.840 353 D CB -0.446 40.315 40.800 -0.064 0.000 0.972 353 D HN 0.632 nan 8.370 nan 0.000 0.482 354 A N 0.308 123.129 122.820 0.002 0.000 1.969 354 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 354 A C 2.276 179.959 177.584 0.164 0.000 1.169 354 A CA 0.816 52.900 52.037 0.077 0.000 0.635 354 A CB -0.609 18.417 19.000 0.044 0.000 0.810 354 A HN 0.199 nan 8.150 nan 0.000 0.445 355 L N -1.047 120.227 121.223 0.086 0.000 2.072 355 L HA -0.118 4.218 4.340 -0.005 0.000 0.205 355 L C 2.797 179.724 176.870 0.096 0.000 1.079 355 L CA 1.627 56.525 54.840 0.096 0.000 0.752 355 L CB -0.765 41.301 42.059 0.013 0.000 0.906 355 L HN 0.311 nan 8.230 nan 0.000 0.436 356 T N -1.077 113.527 114.554 0.083 0.000 2.684 356 T HA -0.302 4.045 4.350 -0.005 0.000 0.267 356 T C 1.702 176.450 174.700 0.081 0.000 1.036 356 T CA 1.854 64.005 62.100 0.084 0.000 1.148 356 T CB -0.466 68.464 68.868 0.103 0.000 0.863 356 T HN 0.339 nan 8.240 nan 0.000 0.436 357 Y N 2.010 122.310 120.300 -0.001 0.000 2.165 357 Y HA -0.133 4.414 4.550 -0.005 0.000 0.286 357 Y C 2.465 178.343 175.900 -0.038 0.000 1.155 357 Y CA 1.122 59.210 58.100 -0.019 0.000 1.164 357 Y CB -0.585 37.882 38.460 0.012 0.000 0.978 357 Y HN 0.190 nan 8.280 nan 0.000 0.513 358 A N 0.325 123.263 122.820 0.196 0.000 2.125 358 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 358 A C 1.956 179.560 177.584 0.032 0.000 1.156 358 A CA 1.573 53.754 52.037 0.241 0.000 0.671 358 A CB -0.704 18.524 19.000 0.380 0.000 0.794 358 A HN 0.700 nan 8.150 nan 0.000 0.459 359 E N -0.013 120.150 120.200 -0.062 0.000 2.171 359 E HA -0.275 4.072 4.350 -0.005 0.000 0.197 359 E C 2.133 178.618 176.600 -0.193 0.000 0.997 359 E CA 1.361 57.712 56.400 -0.083 0.000 0.810 359 E CB -0.303 29.353 29.700 -0.073 0.000 0.738 359 E HN 0.857 nan 8.360 nan 0.000 0.467 360 R N 0.567 120.808 120.500 -0.432 0.000 2.200 360 R HA -0.134 4.203 4.340 -0.005 0.000 0.234 360 R C 1.515 177.521 176.300 -0.489 0.000 1.127 360 R CA 1.373 57.148 56.100 -0.542 0.000 0.989 360 R CB -0.517 29.303 30.300 -0.799 0.000 0.869 360 R HN 0.180 nan 8.270 nan 0.000 0.459 361 F N 1.011 120.913 119.950 -0.081 0.000 2.789 361 F HA 0.135 4.659 4.527 -0.005 0.000 0.300 361 F C 0.400 176.181 175.800 -0.032 0.000 1.132 361 F CA -0.060 57.917 58.000 -0.039 0.000 1.404 361 F CB -0.157 38.842 39.000 -0.002 0.000 1.114 361 F HN 0.087 nan 8.300 nan 0.000 0.584 362 N N 0.521 119.270 118.700 0.082 0.000 2.708 362 N HA -0.141 4.596 4.740 -0.005 0.000 0.255 362 N C -2.872 172.669 175.510 0.052 0.000 1.046 362 N CA -0.136 52.939 53.050 0.043 0.000 0.715 362 N CB -0.798 37.697 38.487 0.015 0.000 0.895 362 N HN 0.013 nan 8.380 nan 0.000 0.545 363 P HA 0.043 nan 4.420 nan 0.000 0.264 363 P C 0.786 178.073 177.300 -0.022 0.000 1.193 363 P CA 0.045 63.178 63.100 0.055 0.000 0.763 363 P CB 0.769 32.544 31.700 0.125 0.000 0.810 364 E N 3.705 123.816 120.200 -0.149 0.000 2.118 364 E HA -0.096 4.251 4.350 -0.005 0.000 0.195 364 E C 0.052 176.617 176.600 -0.059 0.000 0.992 364 E CA 1.419 57.691 56.400 -0.213 0.000 0.804 364 E CB -0.111 29.227 29.700 -0.603 0.000 0.741 364 E HN 0.523 nan 8.360 nan 0.000 0.458 365 A N -0.679 122.161 122.820 0.034 0.000 2.566 365 A HA 0.583 4.900 4.320 -0.005 0.000 0.297 365 A C -1.969 175.787 177.584 0.286 0.000 1.059 365 A CA -0.684 51.501 52.037 0.246 0.000 0.691 365 A CB 1.237 20.581 19.000 0.574 0.000 1.282 365 A HN 0.132 nan 8.150 nan 0.000 0.401 366 L N 2.223 123.591 121.223 0.241 0.000 2.404 366 L HA 0.783 5.120 4.340 -0.005 0.000 0.272 366 L C -1.510 175.495 176.870 0.226 0.000 0.980 366 L CA -0.345 54.659 54.840 0.273 0.000 0.836 366 L CB 1.885 44.123 42.059 0.299 0.000 1.238 366 L HN 0.532 nan 8.230 nan 0.000 0.408 367 V N 3.905 123.919 119.914 0.166 0.000 2.525 367 V HA 0.435 4.552 4.120 -0.005 0.000 0.299 367 V C -0.959 175.194 176.094 0.098 0.000 1.034 367 V CA -0.683 61.610 62.300 -0.011 0.000 0.863 367 V CB 1.925 33.609 31.823 -0.233 0.000 0.999 367 V HN 0.864 nan 8.190 nan 0.000 0.423 368 D N 3.884 124.376 120.400 0.153 0.000 2.193 368 D HA 0.641 5.278 4.640 -0.005 0.000 0.249 368 D C -0.795 175.585 176.300 0.133 0.000 1.034 368 D CA -0.575 53.559 54.000 0.222 0.000 0.902 368 D CB 2.176 43.207 40.800 0.385 0.000 1.182 368 D HN 0.259 nan 8.370 nan 0.000 0.436 369 V N 0.612 120.592 119.914 0.110 0.000 2.577 369 V HA 0.821 4.938 4.120 -0.005 0.000 0.303 369 V C -0.498 175.641 176.094 0.075 0.000 1.042 369 V CA -0.699 61.627 62.300 0.044 0.000 0.872 369 V CB 0.998 32.831 31.823 0.017 0.000 0.998 369 V HN 1.001 nan 8.190 nan 0.000 0.423 370 A N 2.395 125.250 122.820 0.059 0.000 2.513 370 A HA 0.696 5.013 4.320 -0.005 0.000 0.296 370 A C -0.063 177.553 177.584 0.055 0.000 1.052 370 A CA -0.337 51.755 52.037 0.092 0.000 0.714 370 A CB 1.644 20.759 19.000 0.192 0.000 1.279 370 A HN 0.983 nan 8.150 nan 0.000 0.397 371 T N 1.949 116.532 114.554 0.048 0.000 4.219 371 T HA 0.299 4.646 4.350 -0.005 0.000 0.263 371 T C 1.033 175.757 174.700 0.040 0.000 1.217 371 T CA -0.230 61.891 62.100 0.035 0.000 1.145 371 T CB -0.630 68.262 68.868 0.041 0.000 1.298 371 T HN 0.497 nan 8.240 nan 0.000 0.999 372 L N 1.863 123.124 121.223 0.062 0.000 2.049 372 L HA 0.128 4.465 4.340 -0.005 0.000 0.203 372 L C 1.442 178.334 176.870 0.036 0.000 1.074 372 L CA 1.061 55.946 54.840 0.075 0.000 0.749 372 L CB -0.198 41.962 42.059 0.168 0.000 0.907 372 L HN 0.741 nan 8.230 nan 0.000 0.439 373 T N -4.982 109.589 114.554 0.028 0.000 2.921 373 T HA 0.408 4.755 4.350 -0.005 0.000 0.297 373 T C 0.842 175.538 174.700 -0.007 0.000 1.013 373 T CA -0.182 61.924 62.100 0.010 0.000 0.990 373 T CB 1.837 70.720 68.868 0.024 0.000 1.023 373 T HN 0.201 nan 8.240 nan 0.000 0.447 374 G N 1.754 110.545 108.800 -0.015 0.000 2.505 374 G HA2 -0.137 3.819 3.960 -0.005 0.000 0.220 374 G HA3 -0.137 3.819 3.960 -0.005 0.000 0.220 374 G C 1.688 176.576 174.900 -0.020 0.000 1.145 374 G CA 1.074 46.160 45.100 -0.023 0.000 0.761 374 G HN 1.267 nan 8.290 nan 0.000 0.571 375 A N -0.069 122.748 122.820 -0.005 0.000 1.903 375 A HA -0.231 4.086 4.320 -0.005 0.000 0.219 375 A C 2.642 180.224 177.584 -0.004 0.000 1.191 375 A CA 2.075 54.118 52.037 0.010 0.000 0.638 375 A CB -1.355 17.659 19.000 0.024 0.000 0.823 375 A HN 0.570 nan 8.150 nan 0.000 0.451 376 C N -0.696 118.597 119.300 -0.012 0.000 2.425 376 C HA -0.094 4.363 4.460 -0.005 0.000 0.277 376 C C 2.836 177.791 174.990 -0.058 0.000 1.280 376 C CA 1.499 60.500 59.018 -0.029 0.000 1.744 376 C CB -1.292 26.431 27.740 -0.027 0.000 1.989 376 C HN 0.640 nan 8.230 nan 0.000 0.491 377 M N -0.205 119.350 119.600 -0.074 0.000 2.117 377 M HA -0.121 4.356 4.480 -0.005 0.000 0.262 377 M C 2.057 178.286 176.300 -0.118 0.000 1.065 377 M CA 1.528 56.750 55.300 -0.130 0.000 1.114 377 M CB -0.532 31.978 32.600 -0.151 0.000 1.361 377 M HN 0.290 nan 8.290 nan 0.000 0.408 378 V N 0.434 120.307 119.914 -0.068 0.000 2.407 378 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 378 V C 2.625 178.691 176.094 -0.047 0.000 1.055 378 V CA 1.967 64.241 62.300 -0.044 0.000 1.049 378 V CB -1.218 30.606 31.823 0.002 0.000 0.662 378 V HN 0.504 nan 8.190 nan 0.000 0.455 379 A N -0.823 121.971 122.820 -0.043 0.000 1.897 379 A HA 0.012 4.329 4.320 -0.005 0.000 0.215 379 A C 2.017 179.548 177.584 -0.087 0.000 1.181 379 A CA 1.655 53.664 52.037 -0.047 0.000 0.620 379 A CB -0.170 18.816 19.000 -0.024 0.000 0.821 379 A HN 0.517 nan 8.150 nan 0.000 0.443 380 L N -2.688 118.474 121.223 -0.100 0.000 3.174 380 L HA 0.399 4.736 4.340 -0.005 0.000 0.283 380 L C 1.102 177.890 176.870 -0.137 0.000 1.187 380 L CA 0.159 54.922 54.840 -0.129 0.000 1.018 380 L CB 0.384 42.383 42.059 -0.100 0.000 1.433 380 L HN 0.629 nan 8.230 nan 0.000 0.593 381 G N 0.186 108.892 108.800 -0.156 0.000 2.693 381 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.226 381 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.226 381 G C 0.216 174.970 174.900 -0.243 0.000 1.354 381 G CA 0.075 45.049 45.100 -0.210 0.000 0.873 381 G HN 0.228 nan 8.290 nan 0.000 0.562 382 H N 0.391 119.423 119.070 -0.064 0.000 2.547 382 H HA 0.021 4.574 4.556 -0.005 0.000 0.272 382 H C 2.779 178.055 175.328 -0.087 0.000 0.989 382 H CA 1.745 57.751 56.048 -0.071 0.000 1.214 382 H CB 0.235 29.958 29.762 -0.064 0.000 1.389 382 H HN 0.477 nan 8.280 nan 0.000 0.577 383 Q N 0.343 120.140 119.800 -0.004 0.000 2.079 383 Q HA 0.008 4.345 4.340 -0.005 0.000 0.200 383 Q C 0.318 176.255 176.000 -0.106 0.000 0.974 383 Q CA 1.034 56.799 55.803 -0.063 0.000 0.840 383 Q CB 0.506 29.194 28.738 -0.083 0.000 0.898 383 Q HN 0.176 nan 8.270 nan 0.000 0.430 384 T N -0.515 113.982 114.554 -0.094 0.000 2.952 384 T HA 0.718 5.065 4.350 -0.005 0.000 0.305 384 T C -1.113 173.551 174.700 -0.060 0.000 1.064 384 T CA -0.605 61.444 62.100 -0.085 0.000 1.008 384 T CB 1.850 70.672 68.868 -0.076 0.000 1.078 384 T HN 0.163 nan 8.240 nan 0.000 0.459 385 A N 1.627 124.414 122.820 -0.056 0.000 2.322 385 A HA 0.770 5.087 4.320 -0.005 0.000 0.269 385 A C 0.777 178.330 177.584 -0.052 0.000 1.094 385 A CA -0.381 51.614 52.037 -0.070 0.000 0.807 385 A CB 0.112 19.055 19.000 -0.097 0.000 1.047 385 A HN 1.040 nan 8.150 nan 0.000 0.487 386 G N -0.257 108.491 108.800 -0.087 0.000 2.372 386 G HA2 0.512 4.469 3.960 -0.005 0.000 0.283 386 G HA3 0.512 4.469 3.960 -0.005 0.000 0.283 386 G C -0.842 173.947 174.900 -0.185 0.000 1.177 386 G CA -0.166 44.882 45.100 -0.087 0.000 0.842 386 G HN 0.914 nan 8.290 nan 0.000 0.503 387 L N 2.100 123.222 121.223 -0.168 0.000 2.386 387 L HA 0.882 5.219 4.340 -0.005 0.000 0.271 387 L C -0.516 176.224 176.870 -0.217 0.000 0.993 387 L CA -0.843 53.855 54.840 -0.237 0.000 0.819 387 L CB 1.981 43.904 42.059 -0.227 0.000 1.294 387 L HN 0.558 nan 8.230 nan 0.000 0.414 388 M N 3.801 123.257 119.600 -0.240 0.000 2.378 388 M HA 0.675 5.152 4.480 -0.005 0.000 0.289 388 M C -0.902 175.200 176.300 -0.329 0.000 1.136 388 M CA -0.192 54.992 55.300 -0.193 0.000 0.917 388 M CB 2.415 34.989 32.600 -0.042 0.000 1.669 388 M HN 0.663 nan 8.290 nan 0.000 0.461 389 S N 0.564 116.136 115.700 -0.213 0.000 2.578 389 S HA 0.470 4.937 4.470 -0.005 0.000 0.272 389 S C -0.848 173.785 174.600 0.055 0.000 1.145 389 S CA -0.705 57.389 58.200 -0.176 0.000 0.835 389 S CB 1.665 64.759 63.200 -0.177 0.000 1.104 389 S HN 0.802 nan 8.310 nan 0.000 0.458 390 K N 0.666 121.201 120.400 0.226 0.000 2.358 390 K HA 0.192 4.509 4.320 -0.005 0.000 0.197 390 K C -0.728 175.909 176.600 0.061 0.000 1.025 390 K CA 0.161 56.562 56.287 0.190 0.000 1.104 390 K CB 0.091 32.733 32.500 0.237 0.000 0.855 390 K HN 0.483 nan 8.250 nan 0.000 0.531 391 H N 0.505 119.612 119.070 0.062 0.000 2.638 391 H HA 0.111 4.665 4.556 -0.004 0.000 0.303 391 H C 0.044 175.380 175.328 0.014 0.000 1.034 391 H CA -0.586 55.493 56.048 0.051 0.000 1.225 391 H CB 1.315 31.119 29.762 0.070 0.000 1.394 391 H HN -0.020 nan 8.280 nan 0.000 0.477 392 D N 2.001 122.441 120.400 0.066 0.000 2.104 392 D HA -0.199 4.438 4.640 -0.005 0.000 0.194 392 D C 1.651 177.976 176.300 0.043 0.000 0.994 392 D CA 1.550 55.569 54.000 0.032 0.000 0.830 392 D CB 0.076 40.887 40.800 0.019 0.000 0.959 392 D HN 0.730 nan 8.370 nan 0.000 0.452 393 D N 0.893 121.340 120.400 0.080 0.000 2.104 393 D HA -0.176 4.461 4.640 -0.005 0.000 0.194 393 D C 2.251 178.606 176.300 0.091 0.000 0.994 393 D CA 0.580 54.632 54.000 0.086 0.000 0.830 393 D CB -0.848 40.017 40.800 0.108 0.000 0.959 393 D HN 0.207 nan 8.370 nan 0.000 0.452 394 L N 1.118 122.407 121.223 0.110 0.000 2.017 394 L HA 0.026 4.363 4.340 -0.005 0.000 0.208 394 L C 2.513 179.359 176.870 -0.041 0.000 1.073 394 L CA 2.113 56.995 54.840 0.070 0.000 0.745 394 L CB -1.141 40.948 42.059 0.050 0.000 0.894 394 L HN 0.122 nan 8.230 nan 0.000 0.432 395 A N -0.135 122.650 122.820 -0.057 0.000 1.873 395 A HA -0.276 4.040 4.320 -0.005 0.000 0.218 395 A C 2.107 179.627 177.584 -0.107 0.000 1.193 395 A CA 2.147 54.110 52.037 -0.123 0.000 0.629 395 A CB -0.950 17.981 19.000 -0.115 0.000 0.826 395 A HN 0.629 nan 8.150 nan 0.000 0.447 396 N N -0.078 118.590 118.700 -0.055 0.000 2.166 396 N HA -0.139 4.597 4.740 -0.005 0.000 0.186 396 N C 1.638 177.145 175.510 -0.004 0.000 1.019 396 N CA 1.526 54.554 53.050 -0.037 0.000 0.856 396 N CB -0.483 37.995 38.487 -0.015 0.000 0.993 396 N HN 0.688 nan 8.380 nan 0.000 0.426 397 E N 0.529 120.753 120.200 0.039 0.000 2.058 397 E HA -0.133 4.214 4.350 -0.005 0.000 0.194 397 E C 1.972 178.627 176.600 0.092 0.000 0.997 397 E CA 0.865 57.342 56.400 0.129 0.000 0.801 397 E CB -0.157 29.718 29.700 0.292 0.000 0.746 397 E HN 0.302 nan 8.360 nan 0.000 0.450 398 L N 0.494 121.648 121.223 -0.116 0.000 2.156 398 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 398 L C 2.391 179.198 176.870 -0.104 0.000 1.095 398 L CA 0.575 55.277 54.840 -0.230 0.000 0.770 398 L CB -0.230 41.567 42.059 -0.436 0.000 0.914 398 L HN 0.132 nan 8.230 nan 0.000 0.439 399 L N -0.415 120.754 121.223 -0.090 0.000 2.027 399 L HA -0.190 4.147 4.340 -0.005 0.000 0.206 399 L C 2.895 179.766 176.870 0.002 0.000 1.074 399 L CA 1.205 56.009 54.840 -0.061 0.000 0.745 399 L CB -0.685 41.318 42.059 -0.093 0.000 0.898 399 L HN 0.251 nan 8.230 nan 0.000 0.433 400 A N 0.004 122.835 122.820 0.018 0.000 1.877 400 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 400 A C 2.531 180.172 177.584 0.095 0.000 1.186 400 A CA 1.834 53.901 52.037 0.050 0.000 0.620 400 A CB -0.809 18.211 19.000 0.033 0.000 0.822 400 A HN 0.414 nan 8.150 nan 0.000 0.443 401 A N -0.477 122.406 122.820 0.104 0.000 1.883 401 A HA 0.047 4.364 4.320 -0.005 0.000 0.217 401 A C 2.465 180.146 177.584 0.161 0.000 1.186 401 A CA 2.173 54.300 52.037 0.151 0.000 0.624 401 A CB -1.519 17.595 19.000 0.190 0.000 0.822 401 A HN 0.806 nan 8.150 nan 0.000 0.444 402 G N -0.881 107.973 108.800 0.091 0.000 2.418 402 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.217 402 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.217 402 G C 1.461 176.424 174.900 0.105 0.000 1.158 402 G CA 1.331 46.471 45.100 0.066 0.000 0.771 402 G HN 0.540 nan 8.290 nan 0.000 0.545 403 E N -0.145 120.128 120.200 0.121 0.000 2.110 403 E HA -0.127 4.220 4.350 -0.005 0.000 0.193 403 E C 2.084 178.821 176.600 0.227 0.000 0.988 403 E CA 1.091 57.583 56.400 0.154 0.000 0.804 403 E CB -0.321 29.453 29.700 0.123 0.000 0.745 403 E HN 0.620 nan 8.360 nan 0.000 0.458 404 H N -1.088 118.066 119.070 0.140 0.000 2.389 404 H HA -0.046 4.507 4.556 -0.005 0.000 0.299 404 H C 1.517 177.080 175.328 0.391 0.000 1.081 404 H CA 1.869 58.022 56.048 0.176 0.000 1.345 404 H CB 0.236 30.089 29.762 0.152 0.000 1.393 404 H HN 0.141 nan 8.280 nan 0.000 0.520 405 V N -3.403 116.740 119.914 0.382 0.000 3.376 405 V HA 0.184 4.301 4.120 -0.005 0.000 0.313 405 V C 0.684 176.987 176.094 0.348 0.000 1.393 405 V CA 0.167 62.680 62.300 0.355 0.000 1.125 405 V CB -1.479 30.463 31.823 0.199 0.000 1.037 405 V HN 0.441 nan 8.190 nan 0.000 0.440 406 F N 1.755 121.789 119.950 0.140 0.000 3.074 406 F HA -0.222 4.302 4.527 -0.005 0.000 0.287 406 F C 0.090 175.912 175.800 0.037 0.000 0.932 406 F CA 1.048 59.097 58.000 0.081 0.000 0.995 406 F CB -0.922 38.129 39.000 0.085 0.000 0.966 406 F HN 0.552 nan 8.300 nan 0.000 0.721 407 D N 2.164 122.535 120.400 -0.047 0.000 2.441 407 D HA 0.301 4.938 4.640 -0.005 0.000 0.287 407 D C -0.048 176.184 176.300 -0.113 0.000 1.198 407 D CA -0.325 53.609 54.000 -0.110 0.000 0.894 407 D CB 0.377 41.158 40.800 -0.030 0.000 1.070 407 D HN 0.339 nan 8.370 nan 0.000 0.499 408 R N 0.816 121.196 120.500 -0.200 0.000 2.490 408 R HA 0.743 5.079 4.340 -0.005 0.000 0.278 408 R C 0.033 176.294 176.300 -0.065 0.000 1.069 408 R CA -0.418 55.608 56.100 -0.123 0.000 1.080 408 R CB 1.468 31.659 30.300 -0.182 0.000 1.030 408 R HN 0.309 nan 8.270 nan 0.000 0.491 409 A N 2.242 125.053 122.820 -0.015 0.000 2.387 409 A HA 0.643 4.960 4.320 -0.005 0.000 0.298 409 A C -1.777 175.888 177.584 0.136 0.000 1.165 409 A CA -0.613 51.426 52.037 0.004 0.000 0.814 409 A CB 1.544 20.504 19.000 -0.067 0.000 1.357 409 A HN 0.753 nan 8.150 nan 0.000 0.443 410 W N 1.466 122.694 121.300 -0.119 0.000 3.097 410 W HA 0.467 5.125 4.660 -0.004 0.000 0.335 410 W C -0.709 175.741 176.519 -0.116 0.000 1.114 410 W CA -0.489 56.794 57.345 -0.102 0.000 1.231 410 W CB 1.430 30.835 29.460 -0.092 0.000 1.388 410 W HN 0.922 nan 8.180 nan 0.000 0.485 411 R N 4.447 124.576 120.500 -0.618 0.000 2.490 411 R HA 0.505 4.842 4.340 -0.005 0.000 0.280 411 R C -0.804 175.306 176.300 -0.316 0.000 1.077 411 R CA 0.141 55.990 56.100 -0.419 0.000 1.065 411 R CB 0.666 30.714 30.300 -0.420 0.000 1.003 411 R HN 0.571 nan 8.270 nan 0.000 0.470 412 L N 5.297 126.400 121.223 -0.200 0.000 2.341 412 L HA 0.605 4.942 4.340 -0.005 0.000 0.267 412 L C -2.072 174.616 176.870 -0.303 0.000 1.009 412 L CA -2.417 52.308 54.840 -0.192 0.000 0.819 412 L CB 2.249 44.231 42.059 -0.128 0.000 1.323 412 L HN 0.638 nan 8.230 nan 0.000 0.425 413 P HA 0.243 nan 4.420 nan 0.000 0.284 413 P C -0.618 176.434 177.300 -0.413 0.000 1.258 413 P CA -0.385 62.304 63.100 -0.685 0.000 0.824 413 P CB 1.370 32.109 31.700 -1.602 0.000 1.038 414 L N 1.286 122.417 121.223 -0.154 0.000 3.073 414 L HA 0.295 4.632 4.340 -0.005 0.000 0.242 414 L C 0.456 177.538 176.870 0.353 0.000 1.317 414 L CA -0.593 54.299 54.840 0.088 0.000 1.081 414 L CB -0.497 41.655 42.059 0.155 0.000 1.456 414 L HN 0.331 nan 8.230 nan 0.000 0.525 415 W N 0.651 122.157 121.300 0.342 0.000 2.314 415 W HA -0.096 4.563 4.660 -0.003 0.000 0.339 415 W C 1.242 177.888 176.519 0.211 0.000 1.293 415 W CA -1.106 56.392 57.345 0.256 0.000 1.288 415 W CB 0.658 30.238 29.460 0.199 0.000 1.186 415 W HN 0.282 nan 8.180 nan 0.000 0.566 416 D N 1.820 122.420 120.400 0.333 0.000 2.220 416 D HA -0.264 4.373 4.640 -0.005 0.000 0.198 416 D C 2.094 178.484 176.300 0.151 0.000 1.001 416 D CA 1.778 55.895 54.000 0.194 0.000 0.875 416 D CB -0.181 40.679 40.800 0.100 0.000 0.921 416 D HN 0.541 nan 8.370 nan 0.000 0.454 417 E N -0.157 120.100 120.200 0.096 0.000 2.472 417 E HA -0.184 4.163 4.350 -0.005 0.000 0.200 417 E C 1.311 177.872 176.600 -0.066 0.000 1.046 417 E CA 0.550 56.931 56.400 -0.032 0.000 0.871 417 E CB -0.549 29.082 29.700 -0.117 0.000 0.806 417 E HN 0.440 nan 8.360 nan 0.000 0.533 418 Y N 1.449 121.860 120.300 0.185 0.000 2.475 418 Y HA 0.040 4.587 4.550 -0.005 0.000 0.289 418 Y C 2.486 178.465 175.900 0.132 0.000 1.121 418 Y CA 0.651 58.844 58.100 0.156 0.000 1.257 418 Y CB 0.090 38.641 38.460 0.151 0.000 1.026 418 Y HN -0.020 nan 8.280 nan 0.000 0.555 419 Q N -0.504 119.445 119.800 0.249 0.000 2.167 419 Q HA -0.072 4.265 4.340 -0.005 0.000 0.202 419 Q C 2.384 178.471 176.000 0.145 0.000 0.970 419 Q CA 1.322 57.237 55.803 0.187 0.000 0.855 419 Q CB -0.658 28.164 28.738 0.139 0.000 0.911 419 Q HN 0.571 nan 8.270 nan 0.000 0.438 420 G N 0.445 109.313 108.800 0.114 0.000 2.679 420 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.212 420 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.212 420 G C 1.375 176.328 174.900 0.088 0.000 1.137 420 G CA -0.034 45.114 45.100 0.080 0.000 0.787 420 G HN 0.222 nan 8.290 nan 0.000 0.534 421 L N -0.280 121.021 121.223 0.130 0.000 2.362 421 L HA 0.112 4.449 4.340 -0.005 0.000 0.219 421 L C 1.911 178.861 176.870 0.133 0.000 1.134 421 L CA 0.496 55.415 54.840 0.132 0.000 0.807 421 L CB -0.045 42.124 42.059 0.183 0.000 0.927 421 L HN 0.204 nan 8.230 nan 0.000 0.447 422 L N -1.200 120.121 121.223 0.164 0.000 2.741 422 L HA 0.158 4.495 4.340 -0.005 0.000 0.237 422 L C -0.156 176.829 176.870 0.191 0.000 1.178 422 L CA -0.522 54.454 54.840 0.227 0.000 0.973 422 L CB -0.296 41.929 42.059 0.276 0.000 1.255 422 L HN 0.040 nan 8.230 nan 0.000 0.498 423 D N 0.801 121.255 120.400 0.090 0.000 2.423 423 D HA 0.154 4.791 4.640 -0.005 0.000 0.238 423 D C 0.257 176.573 176.300 0.026 0.000 1.142 423 D CA 0.567 54.594 54.000 0.044 0.000 0.884 423 D CB 1.308 42.104 40.800 -0.006 0.000 1.199 423 D HN -0.020 nan 8.370 nan 0.000 0.438 424 S N -0.212 115.521 115.700 0.055 0.000 2.540 424 S HA 0.363 4.830 4.470 -0.005 0.000 0.275 424 S C 0.601 175.181 174.600 -0.033 0.000 1.123 424 S CA -0.681 57.574 58.200 0.091 0.000 0.907 424 S CB 1.539 64.914 63.200 0.293 0.000 1.081 424 S HN 0.274 nan 8.310 nan 0.000 0.476 425 T N 3.388 117.833 114.554 -0.182 0.000 3.035 425 T HA 0.160 4.507 4.350 -0.005 0.000 0.259 425 T C 0.616 174.995 174.700 -0.534 0.000 1.078 425 T CA 0.944 62.746 62.100 -0.497 0.000 1.132 425 T CB -0.270 68.026 68.868 -0.954 0.000 0.900 425 T HN 0.627 nan 8.240 nan 0.000 0.480 426 F N 1.178 121.179 119.950 0.084 0.000 2.721 426 F HA 0.657 5.181 4.527 -0.004 0.000 0.301 426 F C 1.011 176.861 175.800 0.083 0.000 1.096 426 F CA -0.698 57.350 58.000 0.079 0.000 1.308 426 F CB 0.223 39.276 39.000 0.087 0.000 1.086 426 F HN 0.098 nan 8.300 nan 0.000 0.587 427 A N -0.633 122.320 122.820 0.222 0.000 2.568 427 A HA 0.453 4.770 4.320 -0.005 0.000 0.291 427 A C 0.078 177.738 177.584 0.127 0.000 1.159 427 A CA -0.544 51.598 52.037 0.175 0.000 0.679 427 A CB 0.226 19.349 19.000 0.204 0.000 1.285 427 A HN -0.081 nan 8.150 nan 0.000 0.428 428 D N -0.780 119.682 120.400 0.104 0.000 2.144 428 D HA 0.084 4.721 4.640 -0.005 0.000 0.199 428 D C 0.520 176.869 176.300 0.083 0.000 0.984 428 D CA 2.385 56.422 54.000 0.062 0.000 0.834 428 D CB 0.264 41.077 40.800 0.022 0.000 0.955 428 D HN 0.497 nan 8.370 nan 0.000 0.465 429 V N -0.997 119.010 119.914 0.154 0.000 3.120 429 V HA 0.331 4.448 4.120 -0.005 0.000 0.303 429 V C -1.943 174.361 176.094 0.351 0.000 1.238 429 V CA -1.013 61.421 62.300 0.222 0.000 1.008 429 V CB 2.314 34.236 31.823 0.166 0.000 1.064 429 V HN -0.049 nan 8.190 nan 0.000 0.434 430 Y N 4.683 125.115 120.300 0.220 0.000 2.334 430 Y HA 0.422 4.968 4.550 -0.005 0.000 0.328 430 Y C 1.413 177.438 175.900 0.208 0.000 1.130 430 Y CA -0.131 58.080 58.100 0.185 0.000 1.163 430 Y CB 1.722 40.259 38.460 0.127 0.000 1.207 430 Y HN 0.813 nan 8.280 nan 0.000 0.471 431 N N 4.811 123.426 118.700 -0.140 0.000 2.467 431 N HA -0.026 4.711 4.740 -0.005 0.000 0.184 431 N C -0.172 175.178 175.510 -0.267 0.000 1.106 431 N CA 0.784 53.628 53.050 -0.343 0.000 0.892 431 N CB -0.014 38.184 38.487 -0.481 0.000 0.969 431 N HN 0.605 nan 8.380 nan 0.000 0.454 432 I N -5.830 114.720 120.570 -0.033 0.000 2.934 432 I HA 0.672 4.839 4.170 -0.005 0.000 0.306 432 I C 0.570 176.820 176.117 0.221 0.000 1.110 432 I CA -1.369 59.966 61.300 0.059 0.000 1.019 432 I CB 2.110 40.124 38.000 0.023 0.000 1.227 432 I HN -0.227 nan 8.210 nan 0.000 0.434 433 G N 1.422 110.303 108.800 0.135 0.000 3.277 433 G HA2 0.588 4.545 3.960 -0.005 0.000 0.243 433 G HA3 0.588 4.545 3.960 -0.005 0.000 0.243 433 G C 0.522 175.470 174.900 0.081 0.000 1.107 433 G CA -0.005 45.176 45.100 0.135 0.000 0.771 433 G HN 1.478 nan 8.290 nan 0.000 0.544 434 G N 0.002 108.823 108.800 0.034 0.000 2.549 434 G HA2 -0.192 3.764 3.960 -0.005 0.000 0.404 434 G HA3 -0.192 3.764 3.960 -0.005 0.000 0.404 434 G C 0.555 175.349 174.900 -0.177 0.000 1.292 434 G CA -0.181 44.885 45.100 -0.056 0.000 0.935 434 G HN 0.275 nan 8.290 nan 0.000 0.512 435 R N -0.882 119.364 120.500 -0.423 0.000 2.148 435 R HA 0.058 4.395 4.340 -0.005 0.000 0.227 435 R C 0.466 176.343 176.300 -0.704 0.000 1.103 435 R CA 1.577 57.197 56.100 -0.800 0.000 0.983 435 R CB 0.082 29.502 30.300 -1.468 0.000 0.874 435 R HN 0.501 nan 8.270 nan 0.000 0.451 436 W N -0.363 120.970 121.300 0.054 0.000 2.632 436 W HA 0.452 5.109 4.660 -0.006 0.000 0.328 436 W C 0.678 177.244 176.519 0.078 0.000 1.044 436 W CA -0.813 56.570 57.345 0.062 0.000 1.225 436 W CB 1.570 31.075 29.460 0.074 0.000 1.396 436 W HN 0.109 nan 8.180 nan 0.000 0.499 437 G N 0.828 109.816 108.800 0.314 0.000 2.160 437 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.244 437 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.244 437 G C 0.922 175.859 174.900 0.061 0.000 1.022 437 G CA 0.082 45.274 45.100 0.154 0.000 0.741 437 G HN 1.099 nan 8.290 nan 0.000 0.508 438 G N -0.132 108.711 108.800 0.072 0.000 2.470 438 G HA2 0.206 4.163 3.960 -0.005 0.000 0.220 438 G HA3 0.206 4.163 3.960 -0.005 0.000 0.220 438 G C 1.817 176.734 174.900 0.028 0.000 1.121 438 G CA 2.244 47.368 45.100 0.040 0.000 0.766 438 G HN 1.557 nan 8.290 nan 0.000 0.553 439 A N 0.578 123.407 122.820 0.015 0.000 1.898 439 A HA 0.212 4.529 4.320 -0.005 0.000 0.214 439 A C 2.342 179.939 177.584 0.021 0.000 1.183 439 A CA 0.856 52.910 52.037 0.028 0.000 0.622 439 A CB -0.214 18.791 19.000 0.008 0.000 0.824 439 A HN 0.336 nan 8.150 nan 0.000 0.444 440 I N 0.452 120.977 120.570 -0.076 0.000 2.202 440 I HA -0.215 3.952 4.170 -0.005 0.000 0.242 440 I C 2.841 178.919 176.117 -0.065 0.000 1.091 440 I CA 1.840 63.036 61.300 -0.173 0.000 1.368 440 I CB -0.500 37.187 38.000 -0.521 0.000 1.058 440 I HN 0.528 nan 8.210 nan 0.000 0.410 441 T N -0.838 113.708 114.554 -0.012 0.000 2.867 441 T HA -0.035 4.312 4.350 -0.005 0.000 0.268 441 T C 1.979 176.764 174.700 0.142 0.000 1.057 441 T CA 0.869 63.026 62.100 0.094 0.000 1.136 441 T CB -0.398 68.548 68.868 0.129 0.000 0.874 441 T HN 0.319 nan 8.240 nan 0.000 0.466 442 A N 1.881 124.762 122.820 0.102 0.000 1.902 442 A HA 0.245 4.562 4.320 -0.005 0.000 0.217 442 A C 2.723 180.387 177.584 0.134 0.000 1.181 442 A CA 1.632 53.730 52.037 0.103 0.000 0.623 442 A CB -1.610 17.429 19.000 0.064 0.000 0.818 442 A HN 0.606 nan 8.150 nan 0.000 0.443 443 G N -0.992 107.879 108.800 0.117 0.000 2.418 443 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.217 443 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.217 443 G C 1.577 176.639 174.900 0.269 0.000 1.158 443 G CA 1.293 46.490 45.100 0.162 0.000 0.771 443 G HN 0.517 nan 8.290 nan 0.000 0.545 444 C N -0.287 119.142 119.300 0.215 0.000 2.425 444 C HA 0.037 4.494 4.460 -0.005 0.000 0.277 444 C C 2.406 177.513 174.990 0.195 0.000 1.280 444 C CA 0.618 59.761 59.018 0.208 0.000 1.744 444 C CB -1.184 26.677 27.740 0.202 0.000 1.989 444 C HN 0.479 nan 8.230 nan 0.000 0.491 445 F N 1.545 121.560 119.950 0.108 0.000 2.069 445 F HA -0.162 4.362 4.527 -0.005 0.000 0.298 445 F C 2.124 178.033 175.800 0.181 0.000 1.113 445 F CA 1.685 59.768 58.000 0.139 0.000 1.214 445 F CB -0.448 38.624 39.000 0.120 0.000 0.978 445 F HN 0.112 nan 8.300 nan 0.000 0.474 446 L N 0.116 121.494 121.223 0.257 0.000 2.042 446 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 446 L C 2.720 179.409 176.870 -0.301 0.000 1.076 446 L CA 1.648 56.518 54.840 0.050 0.000 0.749 446 L CB -1.158 40.973 42.059 0.120 0.000 0.893 446 L HN 0.366 nan 8.230 nan 0.000 0.432 447 S N -0.599 114.914 115.700 -0.311 0.000 2.447 447 S HA -0.113 4.354 4.470 -0.005 0.000 0.233 447 S C 2.000 176.383 174.600 -0.363 0.000 1.006 447 S CA 0.321 58.223 58.200 -0.496 0.000 0.957 447 S CB -0.276 62.921 63.200 -0.005 0.000 0.773 447 S HN 0.317 nan 8.310 nan 0.000 0.507 448 R N 0.412 120.699 120.500 -0.355 0.000 2.241 448 R HA 0.075 4.412 4.340 -0.005 0.000 0.224 448 R C 0.690 176.517 176.300 -0.789 0.000 1.101 448 R CA 0.845 56.593 56.100 -0.587 0.000 0.995 448 R CB -0.941 28.847 30.300 -0.854 0.000 0.870 448 R HN 0.626 nan 8.270 nan 0.000 0.463 449 F N -0.585 119.118 119.950 -0.412 0.000 2.678 449 F HA 0.117 4.642 4.527 -0.004 0.000 0.305 449 F C 1.241 176.828 175.800 -0.356 0.000 1.090 449 F CA 0.390 58.184 58.000 -0.345 0.000 1.272 449 F CB 0.526 39.332 39.000 -0.324 0.000 1.060 449 F HN -0.078 nan 8.300 nan 0.000 0.576 450 T N -4.730 109.613 114.554 -0.352 0.000 3.393 450 T HA 0.212 4.559 4.350 -0.005 0.000 0.298 450 T C 1.000 175.607 174.700 -0.155 0.000 1.004 450 T CA -0.153 61.732 62.100 -0.359 0.000 0.956 450 T CB -0.147 68.169 68.868 -0.919 0.000 1.182 450 T HN 0.105 nan 8.240 nan 0.000 0.497 451 E N 1.745 121.869 120.200 -0.127 0.000 2.153 451 E HA -0.049 4.298 4.350 -0.005 0.000 0.194 451 E C 0.944 177.565 176.600 0.036 0.000 0.988 451 E CA 0.992 57.372 56.400 -0.034 0.000 0.811 451 E CB 0.000 29.659 29.700 -0.069 0.000 0.746 451 E HN 0.423 nan 8.360 nan 0.000 0.466 452 N N 0.363 119.069 118.700 0.011 0.000 2.276 452 N HA 0.035 4.772 4.740 -0.005 0.000 0.212 452 N C -0.704 174.836 175.510 0.050 0.000 1.127 452 N CA 0.285 53.355 53.050 0.034 0.000 0.834 452 N CB 0.571 39.060 38.487 0.004 0.000 1.014 452 N HN 0.005 nan 8.380 nan 0.000 0.491 453 Q N -0.057 119.783 119.800 0.066 0.000 2.394 453 Q HA 0.273 4.610 4.340 -0.005 0.000 0.273 453 Q C -0.408 175.585 176.000 -0.011 0.000 1.089 453 Q CA -0.567 55.268 55.803 0.054 0.000 0.812 453 Q CB 2.335 31.119 28.738 0.077 0.000 1.353 453 Q HN 0.115 nan 8.270 nan 0.000 0.438 454 R N 1.803 122.218 120.500 -0.142 0.000 2.429 454 R HA 0.208 4.545 4.340 -0.005 0.000 0.302 454 R C -1.180 175.067 176.300 -0.088 0.000 1.268 454 R CA -0.080 55.730 56.100 -0.482 0.000 1.090 454 R CB 0.143 30.253 30.300 -0.316 0.000 1.102 454 R HN 0.551 nan 8.270 nan 0.000 0.522 455 W N 4.074 125.249 121.300 -0.208 0.000 2.761 455 W HA 0.639 5.295 4.660 -0.006 0.000 0.340 455 W C -1.766 174.759 176.519 0.011 0.000 1.072 455 W CA -0.479 56.847 57.345 -0.030 0.000 1.215 455 W CB 1.628 31.103 29.460 0.025 0.000 1.420 455 W HN 0.547 nan 8.180 nan 0.000 0.519 456 A N 3.256 125.529 122.820 -0.912 0.000 2.566 456 A HA 0.633 4.949 4.320 -0.005 0.000 0.292 456 A C -2.268 174.679 177.584 -1.061 0.000 1.112 456 A CA -0.655 50.746 52.037 -1.059 0.000 0.707 456 A CB 1.681 20.349 19.000 -0.553 0.000 1.302 456 A HN 0.894 nan 8.150 nan 0.000 0.409 457 H N 0.265 118.816 119.070 -0.866 0.000 2.840 457 H HA 0.647 5.199 4.556 -0.005 0.000 0.340 457 H C -1.941 173.224 175.328 -0.272 0.000 1.004 457 H CA -0.540 55.251 56.048 -0.429 0.000 1.288 457 H CB 0.858 30.445 29.762 -0.291 0.000 1.607 457 H HN 0.501 nan 8.280 nan 0.000 0.522 458 L N 4.681 125.607 121.223 -0.496 0.000 2.265 458 L HA 0.240 4.577 4.340 -0.005 0.000 0.289 458 L C -0.075 176.448 176.870 -0.579 0.000 1.033 458 L CA -0.634 53.913 54.840 -0.489 0.000 0.814 458 L CB 1.022 42.917 42.059 -0.273 0.000 1.203 458 L HN 0.661 nan 8.230 nan 0.000 0.423 459 D N 4.756 124.801 120.400 -0.592 0.000 2.365 459 D HA 0.177 4.814 4.640 -0.005 0.000 0.237 459 D C 0.560 176.770 176.300 -0.151 0.000 1.190 459 D CA -0.157 53.665 54.000 -0.297 0.000 0.867 459 D CB 1.067 41.766 40.800 -0.169 0.000 1.050 459 D HN 0.499 nan 8.370 nan 0.000 0.491 460 I N 0.841 121.358 120.570 -0.089 0.000 3.889 460 I HA 0.357 4.524 4.170 -0.005 0.000 0.332 460 I C 1.449 177.550 176.117 -0.027 0.000 1.493 460 I CA -0.602 60.662 61.300 -0.060 0.000 1.158 460 I CB 0.656 38.626 38.000 -0.049 0.000 1.117 460 I HN 0.178 nan 8.210 nan 0.000 0.411 461 A N 1.789 124.596 122.820 -0.021 0.000 1.940 461 A HA -0.009 4.307 4.320 -0.005 0.000 0.219 461 A C 2.261 179.848 177.584 0.004 0.000 1.176 461 A CA 1.973 54.008 52.037 -0.003 0.000 0.631 461 A CB -1.092 17.903 19.000 -0.008 0.000 0.814 461 A HN 0.572 nan 8.150 nan 0.000 0.446 462 G N -0.694 108.094 108.800 -0.021 0.000 2.426 462 G HA2 0.045 4.002 3.960 -0.005 0.000 0.214 462 G HA3 0.045 4.002 3.960 -0.005 0.000 0.214 462 G C 1.484 176.466 174.900 0.136 0.000 1.156 462 G CA 1.267 46.369 45.100 0.003 0.000 0.802 462 G HN 0.977 nan 8.290 nan 0.000 0.534 463 V N -1.768 118.162 119.914 0.027 0.000 3.129 463 V HA 0.443 4.560 4.120 -0.005 0.000 0.259 463 V C 2.487 178.563 176.094 -0.031 0.000 1.116 463 V CA 1.447 63.747 62.300 0.000 0.000 1.127 463 V CB -0.056 31.742 31.823 -0.041 0.000 0.742 463 V HN 0.301 nan 8.190 nan 0.000 0.474 464 A N 0.929 123.727 122.820 -0.036 0.000 2.132 464 A HA 0.458 4.775 4.320 -0.005 0.000 0.213 464 A C 1.252 178.732 177.584 -0.174 0.000 1.154 464 A CA 0.865 52.861 52.037 -0.068 0.000 0.753 464 A CB -0.241 18.742 19.000 -0.028 0.000 0.826 464 A HN 1.066 nan 8.150 nan 0.000 0.469 465 S N -0.885 114.675 115.700 -0.234 0.000 2.565 465 S HA 0.523 4.990 4.470 -0.005 0.000 0.269 465 S C -2.033 172.344 174.600 -0.372 0.000 1.153 465 S CA -1.042 56.870 58.200 -0.480 0.000 0.835 465 S CB 1.304 63.914 63.200 -0.983 0.000 1.122 465 S HN 0.064 nan 8.310 nan 0.000 0.462 466 D N 1.145 121.309 120.400 -0.392 0.000 2.277 466 D HA 0.440 5.077 4.640 -0.005 0.000 0.250 466 D C -0.053 176.107 176.300 -0.233 0.000 1.032 466 D CA -0.397 53.388 54.000 -0.359 0.000 0.947 466 D CB 1.042 41.682 40.800 -0.266 0.000 1.159 466 D HN 0.645 nan 8.370 nan 0.000 0.460 467 E N -0.265 119.824 120.200 -0.185 0.000 2.345 467 E HA 0.497 4.844 4.350 -0.005 0.000 0.259 467 E C 0.403 176.995 176.600 -0.013 0.000 1.117 467 E CA -0.491 55.889 56.400 -0.034 0.000 0.913 467 E CB 0.853 30.569 29.700 0.027 0.000 1.057 467 E HN 0.599 nan 8.360 nan 0.000 0.432 468 G N 0.996 109.814 108.800 0.031 0.000 2.730 468 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.686 468 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.686 468 G C 0.335 175.259 174.900 0.041 0.000 1.343 468 G CA -0.017 45.101 45.100 0.030 0.000 0.826 468 G HN 0.634 nan 8.290 nan 0.000 0.582 469 K N -0.085 120.336 120.400 0.035 0.000 2.283 469 K HA 0.048 4.365 4.320 -0.005 0.000 0.202 469 K C 1.990 178.608 176.600 0.029 0.000 1.048 469 K CA 1.232 57.541 56.287 0.035 0.000 0.948 469 K CB 0.135 32.649 32.500 0.024 0.000 0.742 469 K HN 0.326 nan 8.250 nan 0.000 0.458 470 R N 1.576 122.089 120.500 0.021 0.000 2.246 470 R HA 0.063 4.400 4.340 -0.005 0.000 0.199 470 R C 0.429 176.736 176.300 0.011 0.000 0.984 470 R CA 0.541 56.650 56.100 0.016 0.000 1.015 470 R CB -0.235 30.071 30.300 0.011 0.000 0.930 470 R HN 0.316 nan 8.270 nan 0.000 0.475 471 G N 1.002 109.803 108.800 0.002 0.000 2.554 471 G HA2 0.193 4.149 3.960 -0.005 0.000 0.238 471 G HA3 0.193 4.149 3.960 -0.005 0.000 0.238 471 G C -0.184 174.699 174.900 -0.027 0.000 1.259 471 G CA -0.171 44.905 45.100 -0.040 0.000 0.843 471 G HN 0.119 nan 8.290 nan 0.000 0.582 472 M N 0.448 119.982 119.600 -0.109 0.000 2.727 472 M HA 0.533 5.010 4.480 -0.005 0.000 0.300 472 M C 0.390 176.485 176.300 -0.341 0.000 1.246 472 M CA -0.907 54.328 55.300 -0.109 0.000 0.835 472 M CB 2.345 34.921 32.600 -0.039 0.000 1.755 472 M HN 0.591 nan 8.290 nan 0.000 0.473 473 A N 0.697 123.358 122.820 -0.266 0.000 2.520 473 A HA 0.259 4.576 4.320 -0.005 0.000 0.245 473 A C 1.061 178.525 177.584 -0.201 0.000 1.072 473 A CA 0.262 52.131 52.037 -0.279 0.000 0.761 473 A CB -0.284 18.691 19.000 -0.041 0.000 1.004 473 A HN 0.971 nan 8.150 nan 0.000 0.499 474 T N -0.087 114.378 114.554 -0.147 0.000 3.043 474 T HA 0.345 4.692 4.350 -0.005 0.000 0.263 474 T C 1.482 176.224 174.700 0.070 0.000 1.094 474 T CA 1.167 63.261 62.100 -0.011 0.000 1.127 474 T CB -0.132 68.720 68.868 -0.026 0.000 0.905 474 T HN 2.381 nan 8.240 nan 0.000 0.490 475 G N 1.613 110.405 108.800 -0.013 0.000 2.195 475 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.246 475 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.246 475 G C 0.205 175.110 174.900 0.008 0.000 0.984 475 G CA -0.103 45.002 45.100 0.009 0.000 0.633 475 G HN 0.704 nan 8.290 nan 0.000 0.525 476 R N 1.043 121.537 120.500 -0.011 0.000 2.490 476 R HA 0.433 4.770 4.340 -0.005 0.000 0.280 476 R C -2.100 174.187 176.300 -0.022 0.000 1.077 476 R CA -0.896 55.188 56.100 -0.027 0.000 1.065 476 R CB 1.009 31.279 30.300 -0.049 0.000 1.003 476 R HN 0.137 nan 8.270 nan 0.000 0.470 477 P HA 0.102 nan 4.420 nan 0.000 0.223 477 P C 0.376 177.673 177.300 -0.005 0.000 1.878 477 P CA -0.115 62.969 63.100 -0.025 0.000 1.038 477 P CB 0.551 32.226 31.700 -0.042 0.000 1.774 478 V N 0.872 120.787 119.914 0.001 0.000 2.343 478 V HA -0.173 3.944 4.120 -0.005 0.000 0.247 478 V C 2.768 178.866 176.094 0.007 0.000 1.051 478 V CA 2.789 65.093 62.300 0.007 0.000 1.036 478 V CB -1.471 30.355 31.823 0.005 0.000 0.654 478 V HN 0.313 nan 8.190 nan 0.000 0.451 479 G N -0.081 108.718 108.800 -0.001 0.000 2.631 479 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.219 479 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.219 479 G C 1.663 176.586 174.900 0.039 0.000 1.214 479 G CA 1.532 46.635 45.100 0.006 0.000 0.785 479 G HN 0.480 nan 8.290 nan 0.000 0.596 480 L N -0.109 121.135 121.223 0.035 0.000 2.012 480 L HA -0.035 4.302 4.340 -0.005 0.000 0.210 480 L C 2.851 179.783 176.870 0.102 0.000 1.073 480 L CA 1.297 56.171 54.840 0.057 0.000 0.748 480 L CB -0.159 41.904 42.059 0.006 0.000 0.891 480 L HN 0.276 nan 8.230 nan 0.000 0.431 481 L N -1.184 120.094 121.223 0.091 0.000 2.179 481 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 481 L C 2.421 179.407 176.870 0.194 0.000 1.096 481 L CA 1.304 56.252 54.840 0.180 0.000 0.779 481 L CB -0.688 41.450 42.059 0.131 0.000 0.922 481 L HN 0.239 nan 8.230 nan 0.000 0.443 482 T N -1.306 113.297 114.554 0.082 0.000 2.737 482 T HA -0.233 4.114 4.350 -0.005 0.000 0.265 482 T C 1.805 176.514 174.700 0.015 0.000 1.038 482 T CA 1.299 63.407 62.100 0.012 0.000 1.144 482 T CB -0.133 68.717 68.868 -0.030 0.000 0.866 482 T HN 0.165 nan 8.240 nan 0.000 0.434 483 Q N 0.168 120.007 119.800 0.066 0.000 2.096 483 Q HA -0.146 4.190 4.340 -0.005 0.000 0.204 483 Q C 1.872 177.922 176.000 0.082 0.000 0.982 483 Q CA 1.790 57.645 55.803 0.086 0.000 0.850 483 Q CB -0.679 28.153 28.738 0.158 0.000 0.901 483 Q HN 0.699 nan 8.270 nan 0.000 0.422 484 W N 0.271 121.539 121.300 -0.053 0.000 2.338 484 W HA -0.173 4.484 4.660 -0.006 0.000 0.304 484 W C 1.377 177.806 176.519 -0.150 0.000 1.212 484 W CA 1.832 59.124 57.345 -0.087 0.000 1.264 484 W CB -0.409 29.008 29.460 -0.073 0.000 1.142 484 W HN 0.238 nan 8.180 nan 0.000 0.512 485 L N 0.015 121.035 121.223 -0.337 0.000 2.093 485 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 485 L C 2.575 179.206 176.870 -0.398 0.000 1.085 485 L CA 0.996 55.489 54.840 -0.578 0.000 0.755 485 L CB -1.015 40.823 42.059 -0.369 0.000 0.904 485 L HN 0.039 nan 8.230 nan 0.000 0.435 486 L N -0.264 120.827 121.223 -0.219 0.000 2.042 486 L HA -0.256 4.081 4.340 -0.005 0.000 0.210 486 L C 2.259 179.025 176.870 -0.174 0.000 1.076 486 L CA 1.182 55.929 54.840 -0.155 0.000 0.749 486 L CB -0.666 41.349 42.059 -0.074 0.000 0.893 486 L HN 0.307 nan 8.230 nan 0.000 0.432 487 D N -0.346 119.937 120.400 -0.195 0.000 2.117 487 D HA -0.156 4.481 4.640 -0.005 0.000 0.197 487 D C 2.309 178.463 176.300 -0.244 0.000 0.987 487 D CA 0.939 54.830 54.000 -0.183 0.000 0.829 487 D CB -0.185 40.530 40.800 -0.140 0.000 0.961 487 D HN 0.043 nan 8.370 nan 0.000 0.460 488 R N 0.408 120.646 120.500 -0.436 0.000 2.189 488 R HA 0.137 4.474 4.340 -0.005 0.000 0.218 488 R C 1.728 177.865 176.300 -0.272 0.000 1.074 488 R CA 0.594 56.412 56.100 -0.469 0.000 0.991 488 R CB -0.652 29.017 30.300 -1.052 0.000 0.883 488 R HN 0.160 nan 8.270 nan 0.000 0.457 489 A N -0.153 122.528 122.820 -0.232 0.000 2.147 489 A HA 0.436 4.753 4.320 -0.005 0.000 0.211 489 A C 1.171 178.711 177.584 -0.075 0.000 1.160 489 A CA 0.454 52.416 52.037 -0.126 0.000 0.781 489 A CB -0.111 18.820 19.000 -0.115 0.000 0.842 489 A HN 0.246 nan 8.150 nan 0.000 0.475 490 A N 0.000 122.771 122.820 -0.082 0.000 2.254 490 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 490 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 490 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486