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 2azp_1_A DATA FIRST_RESID -2 DATA SEQUENCE GHXMQRIRII DSHTGGEPTR LVIGGFPDLG QGDMAERRRL LGERHDAWRA DATA SEQUENCE ACILEPRGSD VLVGALLCAP VDPEACAGVI FFNNSGYLGM CGHGTIGLVA DATA SEQUENCE SLAHLGRIGP GVHRIETPVG EVEATLHEDG SVSVRNVPAY RYRRQVSVEV DATA SEQUENCE PGIGRVSGDI AWGGNWFFLV AGHGQRLAGD NLDALTAYTV AVQQALDDQD DATA SEQUENCE IRGEDGGAID HIELFADDPH ADSRNFVLCP GKAYDRSPCG TGTSAKLACL DATA SEQUENCE AADGKLLPGQ PWRQASVIGS QFEGRYEWLD GQPGGPIVPT IRGRAHVSAE DATA SEQUENCE ATLLLADDDP FAWGIRRXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 175.035 174.900 0.225 0.000 0.946 -2 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 Q N 1.815 121.640 119.800 0.042 0.000 2.306 2 Q HA 0.577 4.917 4.340 -0.000 0.000 0.241 2 Q C -0.799 175.275 176.000 0.123 0.000 0.948 2 Q CA -0.333 55.547 55.803 0.128 0.000 0.886 2 Q CB 1.535 30.411 28.738 0.230 0.000 1.227 2 Q HN 0.477 nan 8.270 nan 0.000 0.457 3 R N 1.270 121.875 120.500 0.175 0.000 2.803 3 R HA 0.643 4.983 4.340 -0.000 0.000 0.276 3 R C -0.735 175.709 176.300 0.240 0.000 0.978 3 R CA -0.700 55.496 56.100 0.160 0.000 0.939 3 R CB 1.509 31.870 30.300 0.101 0.000 1.179 3 R HN 0.518 nan 8.270 nan 0.000 0.472 4 I N 2.103 122.809 120.570 0.226 0.000 2.468 4 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 4 I C -0.543 175.675 176.117 0.168 0.000 1.038 4 I CA -0.871 60.597 61.300 0.280 0.000 1.083 4 I CB 1.843 40.083 38.000 0.399 0.000 1.223 4 I HN 0.286 nan 8.210 nan 0.000 0.443 5 R N 7.647 128.219 120.500 0.119 0.000 2.234 5 R HA 0.660 5.000 4.340 -0.000 0.000 0.324 5 R C -0.891 175.442 176.300 0.056 0.000 1.054 5 R CA -0.110 56.034 56.100 0.073 0.000 0.912 5 R CB 0.438 30.768 30.300 0.050 0.000 1.030 5 R HN 0.708 nan 8.270 nan 0.000 0.455 6 I N 0.929 121.532 120.570 0.054 0.000 3.074 6 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 6 I C -1.129 175.006 176.117 0.029 0.000 1.153 6 I CA -1.424 59.900 61.300 0.039 0.000 0.993 6 I CB 2.318 40.353 38.000 0.060 0.000 1.237 6 I HN 0.626 nan 8.210 nan 0.000 0.443 7 I N 2.566 123.145 120.570 0.015 0.000 2.512 7 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 7 I C -1.506 174.609 176.117 -0.004 0.000 1.069 7 I CA -0.159 61.142 61.300 0.003 0.000 1.056 7 I CB 1.509 39.509 38.000 0.001 0.000 1.229 7 I HN 0.600 nan 8.210 nan 0.000 0.429 8 D N 5.450 125.847 120.400 -0.005 0.000 2.229 8 D HA 0.646 5.286 4.640 -0.000 0.000 0.249 8 D C -0.662 175.637 176.300 -0.001 0.000 1.027 8 D CA 0.120 54.127 54.000 0.011 0.000 0.923 8 D CB 2.089 42.905 40.800 0.026 0.000 1.174 8 D HN 0.632 nan 8.370 nan 0.000 0.443 9 S N -0.138 115.580 115.700 0.030 0.000 2.615 9 S HA 0.549 5.019 4.470 -0.000 0.000 0.269 9 S C -1.211 173.445 174.600 0.094 0.000 1.161 9 S CA -1.004 57.211 58.200 0.025 0.000 0.817 9 S CB 2.462 65.645 63.200 -0.029 0.000 1.131 9 S HN 0.637 nan 8.310 nan 0.000 0.467 10 H N -0.735 118.360 119.070 0.042 0.000 2.851 10 H HA 0.650 5.206 4.556 -0.000 0.000 0.372 10 H C -1.761 173.607 175.328 0.066 0.000 1.158 10 H CA -0.687 55.381 56.048 0.032 0.000 1.159 10 H CB 1.691 31.460 29.762 0.012 0.000 1.757 10 H HN 0.608 nan 8.280 nan 0.000 0.546 11 T N 2.218 116.822 114.554 0.083 0.000 2.893 11 T HA 0.390 4.740 4.350 -0.000 0.000 0.324 11 T C 1.016 175.792 174.700 0.127 0.000 1.082 11 T CA 0.158 62.315 62.100 0.095 0.000 0.983 11 T CB 0.337 69.337 68.868 0.219 0.000 1.005 11 T HN 0.987 nan 8.240 nan 0.000 0.475 12 G N 2.048 110.957 108.800 0.181 0.000 2.225 12 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.267 12 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.267 12 G C 1.090 176.060 174.900 0.117 0.000 1.024 12 G CA 0.547 45.717 45.100 0.117 0.000 0.784 12 G HN 1.720 nan 8.290 nan 0.000 0.507 13 G N -1.184 107.793 108.800 0.296 0.000 2.232 13 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.226 13 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.226 13 G C 0.180 175.060 174.900 -0.033 0.000 0.996 13 G CA 0.911 46.023 45.100 0.019 0.000 0.626 13 G HN 1.598 nan 8.290 nan 0.000 0.509 14 E N 3.018 123.185 120.200 -0.055 0.000 2.180 14 E HA 0.493 4.843 4.350 -0.000 0.000 0.283 14 E C -1.833 174.689 176.600 -0.130 0.000 1.061 14 E CA -2.181 54.082 56.400 -0.229 0.000 0.861 14 E CB 0.954 30.341 29.700 -0.523 0.000 1.056 14 E HN 0.315 nan 8.360 nan 0.000 0.407 15 P HA 0.146 nan 4.420 nan 0.000 0.279 15 P C -0.889 176.441 177.300 0.049 0.000 1.239 15 P CA -0.462 62.646 63.100 0.013 0.000 0.789 15 P CB 1.298 32.995 31.700 -0.006 0.000 0.933 16 T N 3.169 117.777 114.554 0.091 0.000 2.881 16 T HA 0.340 4.689 4.350 -0.000 0.000 0.291 16 T C -0.223 174.511 174.700 0.057 0.000 0.990 16 T CA -0.514 61.650 62.100 0.108 0.000 0.976 16 T CB 0.943 69.901 68.868 0.150 0.000 0.970 16 T HN 0.347 nan 8.240 nan 0.000 0.438 17 R N 3.660 124.179 120.500 0.032 0.000 2.233 17 R HA 0.494 4.834 4.340 -0.000 0.000 0.334 17 R C -0.843 175.449 176.300 -0.015 0.000 1.037 17 R CA -0.760 55.356 56.100 0.027 0.000 0.920 17 R CB 0.116 30.455 30.300 0.065 0.000 1.137 17 R HN 0.391 nan 8.270 nan 0.000 0.492 18 L N 5.676 126.889 121.223 -0.017 0.000 2.281 18 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 18 L C -0.975 175.860 176.870 -0.059 0.000 1.074 18 L CA -0.101 54.707 54.840 -0.053 0.000 0.817 18 L CB 1.529 43.565 42.059 -0.038 0.000 1.168 18 L HN 0.370 nan 8.230 nan 0.000 0.434 19 V N 7.507 127.350 119.914 -0.118 0.000 2.368 19 V HA 0.153 4.273 4.120 -0.000 0.000 0.266 19 V C 1.159 177.167 176.094 -0.143 0.000 1.045 19 V CA -0.031 62.174 62.300 -0.158 0.000 0.899 19 V CB 0.778 32.349 31.823 -0.420 0.000 1.006 19 V HN 0.828 nan 8.190 nan 0.000 0.470 20 I N 1.717 122.243 120.570 -0.074 0.000 3.956 20 I HA 0.694 4.864 4.170 -0.000 0.000 0.333 20 I C 0.668 176.761 176.117 -0.040 0.000 1.302 20 I CA 0.064 61.330 61.300 -0.057 0.000 1.122 20 I CB 0.462 38.445 38.000 -0.029 0.000 1.013 20 I HN 0.611 nan 8.210 nan 0.000 0.405 21 G N -0.376 108.406 108.800 -0.031 0.000 2.473 21 G HA2 0.448 4.408 3.960 -0.000 0.000 0.298 21 G HA3 0.448 4.408 3.960 -0.000 0.000 0.298 21 G C -0.045 174.891 174.900 0.060 0.000 1.575 21 G CA -0.031 45.069 45.100 0.002 0.000 0.846 21 G HN 0.418 nan 8.290 nan 0.000 0.585 22 G N -0.533 108.302 108.800 0.059 0.000 2.316 22 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.203 22 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.203 22 G C 0.259 175.147 174.900 -0.019 0.000 0.999 22 G CA 0.113 45.272 45.100 0.100 0.000 0.649 22 G HN 1.012 nan 8.290 nan 0.000 0.489 23 F N 2.568 122.330 119.950 -0.313 0.000 2.406 23 F HA 0.595 5.123 4.527 0.000 0.000 0.327 23 F C -1.181 174.225 175.800 -0.656 0.000 1.153 23 F CA -2.358 55.294 58.000 -0.581 0.000 1.218 23 F CB 0.189 39.025 39.000 -0.273 0.000 1.215 23 F HN -0.101 nan 8.300 nan 0.000 0.570 24 P HA 0.034 nan 4.420 nan 0.000 0.271 24 P C -1.117 175.944 177.300 -0.398 0.000 1.233 24 P CA -0.337 62.352 63.100 -0.685 0.000 0.789 24 P CB 0.362 31.373 31.700 -1.148 0.000 0.951 25 D N 0.305 120.535 120.400 -0.283 0.000 2.389 25 D HA 0.036 4.676 4.640 -0.000 0.000 0.247 25 D C 0.177 176.398 176.300 -0.131 0.000 1.128 25 D CA 0.275 54.182 54.000 -0.154 0.000 0.884 25 D CB 0.178 40.919 40.800 -0.098 0.000 1.194 25 D HN 0.207 nan 8.370 nan 0.000 0.441 26 L N 3.215 124.397 121.223 -0.068 0.000 2.857 26 L HA 0.413 4.753 4.340 -0.000 0.000 0.249 26 L C 1.262 178.130 176.870 -0.004 0.000 1.172 26 L CA -0.034 54.795 54.840 -0.018 0.000 0.980 26 L CB -0.645 41.415 42.059 0.001 0.000 1.299 26 L HN 0.773 nan 8.230 nan 0.000 0.535 27 G N 0.610 109.402 108.800 -0.013 0.000 2.615 27 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 27 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 27 G C 0.025 174.919 174.900 -0.009 0.000 1.339 27 G CA -0.411 44.685 45.100 -0.007 0.000 0.884 27 G HN 0.141 nan 8.290 nan 0.000 0.559 28 Q N 0.057 119.854 119.800 -0.006 0.000 2.189 28 Q HA 0.282 4.622 4.340 -0.000 0.000 0.223 28 Q C 1.495 177.493 176.000 -0.004 0.000 0.828 28 Q CA 0.687 56.486 55.803 -0.006 0.000 0.967 28 Q CB 0.915 29.650 28.738 -0.006 0.000 1.139 28 Q HN 1.062 nan 8.270 nan 0.000 0.497 29 G N 2.120 110.919 108.800 -0.002 0.000 2.647 29 G HA2 0.132 4.092 3.960 -0.000 0.000 0.271 29 G HA3 0.132 4.092 3.960 -0.000 0.000 0.271 29 G C -0.062 174.839 174.900 0.001 0.000 1.300 29 G CA -0.208 44.893 45.100 0.000 0.000 0.997 29 G HN 0.231 nan 8.290 nan 0.000 0.533 30 D N -1.323 119.079 120.400 0.004 0.000 2.377 30 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 30 D C 1.676 177.981 176.300 0.009 0.000 1.196 30 D CA -0.627 53.377 54.000 0.007 0.000 0.962 30 D CB 0.369 41.176 40.800 0.012 0.000 1.127 30 D HN 0.069 nan 8.370 nan 0.000 0.471 31 M N 0.315 119.922 119.600 0.012 0.000 2.149 31 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 31 M C 2.059 178.374 176.300 0.024 0.000 1.064 31 M CA 1.760 57.068 55.300 0.014 0.000 1.102 31 M CB -1.722 30.887 32.600 0.014 0.000 1.369 31 M HN 0.701 nan 8.290 nan 0.000 0.408 32 A N -0.343 122.496 122.820 0.031 0.000 1.933 32 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 32 A C 2.180 179.771 177.584 0.013 0.000 1.175 32 A CA 1.987 54.045 52.037 0.035 0.000 0.628 32 A CB -0.559 18.465 19.000 0.040 0.000 0.814 32 A HN 0.447 nan 8.150 nan 0.000 0.444 33 E N 0.330 120.535 120.200 0.008 0.000 2.107 33 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 33 E C 2.105 178.701 176.600 -0.007 0.000 0.982 33 E CA 1.239 57.638 56.400 -0.001 0.000 0.809 33 E CB -0.259 29.442 29.700 0.002 0.000 0.756 33 E HN 0.600 nan 8.360 nan 0.000 0.459 34 R N -0.187 120.312 120.500 -0.001 0.000 2.115 34 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 34 R C 2.557 178.848 176.300 -0.015 0.000 1.100 34 R CA 1.171 57.272 56.100 0.002 0.000 0.980 34 R CB -0.292 30.013 30.300 0.009 0.000 0.875 34 R HN 0.111 nan 8.270 nan 0.000 0.445 35 R N 1.335 121.816 120.500 -0.030 0.000 2.092 35 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 35 R C 2.309 178.483 176.300 -0.211 0.000 1.119 35 R CA 1.349 57.385 56.100 -0.107 0.000 0.970 35 R CB -0.096 30.180 30.300 -0.040 0.000 0.864 35 R HN 0.079 nan 8.270 nan 0.000 0.440 36 R N 0.542 120.976 120.500 -0.111 0.000 2.080 36 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 36 R C 2.320 178.557 176.300 -0.106 0.000 1.137 36 R CA 1.736 57.774 56.100 -0.103 0.000 0.943 36 R CB -0.373 29.899 30.300 -0.047 0.000 0.846 36 R HN 0.267 nan 8.270 nan 0.000 0.431 37 L N 0.722 121.910 121.223 -0.058 0.000 2.046 37 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 37 L C 2.539 179.410 176.870 0.003 0.000 1.077 37 L CA 0.713 55.541 54.840 -0.021 0.000 0.747 37 L CB -0.535 41.548 42.059 0.039 0.000 0.896 37 L HN 0.289 nan 8.230 nan 0.000 0.432 38 L N 0.326 121.549 121.223 -0.001 0.000 1.989 38 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 38 L C 2.352 179.195 176.870 -0.046 0.000 1.071 38 L CA 2.370 57.238 54.840 0.046 0.000 0.749 38 L CB -1.233 40.831 42.059 0.008 0.000 0.890 38 L HN 0.154 nan 8.230 nan 0.000 0.431 39 G N -1.615 106.994 108.800 -0.318 0.000 2.422 39 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.218 39 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.218 39 G C 1.416 176.285 174.900 -0.052 0.000 1.140 39 G CA 0.707 45.685 45.100 -0.204 0.000 0.775 39 G HN 0.561 nan 8.290 nan 0.000 0.545 40 E N -0.097 120.043 120.200 -0.100 0.000 2.122 40 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 40 E C 2.523 179.034 176.600 -0.150 0.000 0.977 40 E CA 0.472 56.816 56.400 -0.093 0.000 0.820 40 E CB 0.086 29.734 29.700 -0.086 0.000 0.770 40 E HN 0.345 nan 8.360 nan 0.000 0.462 41 R N -0.560 119.783 120.500 -0.261 0.000 2.316 41 R HA 0.159 4.499 4.340 -0.000 0.000 0.201 41 R C 0.697 176.607 176.300 -0.650 0.000 0.888 41 R CA 0.240 56.041 56.100 -0.499 0.000 1.041 41 R CB 0.627 30.497 30.300 -0.717 0.000 1.115 41 R HN 0.131 nan 8.270 nan 0.000 0.559 42 H N -0.312 118.759 119.070 0.002 0.000 2.549 42 H HA 0.124 4.680 4.556 -0.000 0.000 0.253 42 H C -0.035 175.346 175.328 0.089 0.000 1.170 42 H CA -0.321 55.775 56.048 0.079 0.000 0.943 42 H CB 0.695 30.485 29.762 0.045 0.000 1.849 42 H HN 0.096 nan 8.280 nan 0.000 0.603 43 D N 1.484 121.932 120.400 0.080 0.000 2.263 43 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 43 D C 2.199 178.493 176.300 -0.009 0.000 0.971 43 D CA 0.968 55.027 54.000 0.098 0.000 0.867 43 D CB 0.340 41.195 40.800 0.092 0.000 0.929 43 D HN 0.378 nan 8.370 nan 0.000 0.492 44 A N -0.407 122.321 122.820 -0.153 0.000 1.978 44 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 44 A C 1.842 179.284 177.584 -0.236 0.000 1.170 44 A CA 1.255 53.093 52.037 -0.331 0.000 0.636 44 A CB -1.181 17.255 19.000 -0.940 0.000 0.810 44 A HN 0.460 nan 8.150 nan 0.000 0.448 45 W N -0.433 120.751 121.300 -0.192 0.000 2.436 45 W HA 0.029 4.689 4.660 -0.000 0.000 0.284 45 W C 2.449 178.829 176.519 -0.232 0.000 1.225 45 W CA 1.051 58.177 57.345 -0.364 0.000 1.271 45 W CB -0.153 28.602 29.460 -1.175 0.000 1.114 45 W HN 0.325 nan 8.180 nan 0.000 0.559 46 R N 0.926 121.405 120.500 -0.033 0.000 2.066 46 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 46 R C 2.226 178.561 176.300 0.058 0.000 1.131 46 R CA 1.907 57.930 56.100 -0.128 0.000 0.955 46 R CB -0.669 29.431 30.300 -0.333 0.000 0.851 46 R HN 0.104 nan 8.270 nan 0.000 0.432 47 A N 0.911 123.757 122.820 0.043 0.000 1.877 47 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 47 A C 2.397 180.046 177.584 0.109 0.000 1.186 47 A CA 1.788 53.870 52.037 0.074 0.000 0.620 47 A CB -0.858 18.183 19.000 0.069 0.000 0.822 47 A HN 0.573 nan 8.150 nan 0.000 0.443 48 A N -1.446 121.453 122.820 0.132 0.000 1.972 48 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 48 A C 2.361 180.025 177.584 0.133 0.000 1.169 48 A CA 1.675 53.764 52.037 0.086 0.000 0.635 48 A CB -1.245 17.761 19.000 0.010 0.000 0.810 48 A HN 0.735 nan 8.150 nan 0.000 0.446 49 C N -0.374 119.073 119.300 0.245 0.000 2.486 49 C HA 0.131 4.591 4.460 -0.000 0.000 0.279 49 C C 2.288 177.429 174.990 0.251 0.000 1.302 49 C CA 1.076 60.289 59.018 0.327 0.000 1.720 49 C CB -0.938 27.147 27.740 0.575 0.000 2.030 49 C HN 0.671 nan 8.230 nan 0.000 0.490 50 I N -1.996 118.715 120.570 0.235 0.000 4.181 50 I HA 0.335 4.504 4.170 -0.000 0.000 0.331 50 I C 0.356 176.529 176.117 0.093 0.000 1.312 50 I CA -0.078 61.327 61.300 0.175 0.000 1.146 50 I CB -0.345 37.794 38.000 0.231 0.000 1.074 50 I HN 0.084 nan 8.210 nan 0.000 0.402 51 L N 1.655 122.920 121.223 0.071 0.000 2.431 51 L HA 0.393 4.733 4.340 -0.000 0.000 0.260 51 L C 0.478 177.340 176.870 -0.014 0.000 1.098 51 L CA -0.590 54.261 54.840 0.019 0.000 0.800 51 L CB 0.684 42.749 42.059 0.010 0.000 1.210 51 L HN 0.108 nan 8.230 nan 0.000 0.465 52 E N 1.885 122.050 120.200 -0.059 0.000 2.422 52 E HA -0.017 4.333 4.350 -0.000 0.000 0.260 52 E C -1.675 174.848 176.600 -0.128 0.000 1.108 52 E CA -1.178 55.164 56.400 -0.096 0.000 0.943 52 E CB 0.429 30.043 29.700 -0.143 0.000 0.961 52 E HN 0.389 nan 8.360 nan 0.000 0.443 53 P HA -0.006 nan 4.420 nan 0.000 0.240 53 P C 0.587 177.866 177.300 -0.036 0.000 1.190 53 P CA 0.768 63.820 63.100 -0.080 0.000 0.781 53 P CB 0.383 32.045 31.700 -0.063 0.000 0.931 54 R N -0.264 120.225 120.500 -0.018 0.000 2.193 54 R HA 0.168 4.508 4.340 -0.000 0.000 0.213 54 R C 1.644 177.956 176.300 0.019 0.000 1.055 54 R CA 1.026 57.130 56.100 0.007 0.000 0.995 54 R CB -0.149 30.165 30.300 0.023 0.000 0.893 54 R HN 0.249 nan 8.270 nan 0.000 0.459 55 G N -0.703 108.105 108.800 0.014 0.000 3.259 55 G HA2 0.465 4.425 3.960 -0.000 0.000 0.178 55 G HA3 0.465 4.425 3.960 -0.000 0.000 0.178 55 G C -0.924 173.974 174.900 -0.004 0.000 1.129 55 G CA 0.146 45.258 45.100 0.020 0.000 0.816 55 G HN 0.212 nan 8.290 nan 0.000 0.634 56 S N -2.036 113.662 115.700 -0.003 0.000 2.636 56 S HA 0.325 4.795 4.470 -0.000 0.000 0.266 56 S C -0.514 174.075 174.600 -0.019 0.000 1.147 56 S CA -0.113 58.074 58.200 -0.022 0.000 0.815 56 S CB 1.270 64.450 63.200 -0.034 0.000 1.119 56 S HN 0.284 nan 8.310 nan 0.000 0.470 57 D N 0.702 121.083 120.400 -0.031 0.000 2.264 57 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 57 D C 1.869 178.137 176.300 -0.053 0.000 0.966 57 D CA 1.023 55.004 54.000 -0.032 0.000 0.864 57 D CB -0.170 40.610 40.800 -0.032 0.000 0.933 57 D HN 0.359 nan 8.370 nan 0.000 0.499 58 V N 0.868 120.734 119.914 -0.081 0.000 2.719 58 V HA -0.095 4.025 4.120 -0.000 0.000 0.252 58 V C 1.116 177.158 176.094 -0.087 0.000 1.065 58 V CA 0.128 62.348 62.300 -0.133 0.000 1.086 58 V CB -0.235 31.478 31.823 -0.182 0.000 0.700 58 V HN 0.116 nan 8.190 nan 0.000 0.467 59 L N 1.190 122.392 121.223 -0.036 0.000 2.499 59 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 59 L C -0.197 176.696 176.870 0.039 0.000 1.195 59 L CA 0.807 55.650 54.840 0.005 0.000 0.882 59 L CB 0.644 42.723 42.059 0.033 0.000 1.133 59 L HN -0.046 nan 8.230 nan 0.000 0.483 60 V N 4.941 124.885 119.914 0.051 0.000 2.459 60 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 60 V C 0.584 176.660 176.094 -0.030 0.000 1.029 60 V CA -0.328 62.006 62.300 0.055 0.000 0.874 60 V CB 1.389 33.309 31.823 0.162 0.000 0.985 60 V HN 0.933 nan 8.190 nan 0.000 0.438 61 G N 2.650 111.288 108.800 -0.270 0.000 2.417 61 G HA2 0.743 4.703 3.960 -0.000 0.000 0.334 61 G HA3 0.743 4.703 3.960 -0.000 0.000 0.334 61 G C -0.849 173.438 174.900 -1.022 0.000 1.150 61 G CA -0.418 44.288 45.100 -0.657 0.000 0.923 61 G HN 1.128 nan 8.290 nan 0.000 0.485 62 A N 1.189 123.631 122.820 -0.631 0.000 2.411 62 A HA 0.575 4.895 4.320 -0.000 0.000 0.285 62 A C -1.052 176.326 177.584 -0.342 0.000 1.129 62 A CA -0.545 51.197 52.037 -0.492 0.000 0.736 62 A CB 1.442 20.326 19.000 -0.194 0.000 1.186 62 A HN 1.010 nan 8.150 nan 0.000 0.445 63 L N 3.344 124.432 121.223 -0.225 0.000 2.265 63 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 63 L C -0.551 176.208 176.870 -0.184 0.000 1.058 63 L CA -0.514 54.236 54.840 -0.149 0.000 0.809 63 L CB 0.953 43.028 42.059 0.026 0.000 1.179 63 L HN 0.646 nan 8.230 nan 0.000 0.429 64 L N 6.183 127.302 121.223 -0.173 0.000 2.367 64 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 64 L C -0.669 176.139 176.870 -0.103 0.000 1.129 64 L CA 0.511 55.269 54.840 -0.137 0.000 0.839 64 L CB 0.427 42.420 42.059 -0.110 0.000 1.133 64 L HN 0.821 nan 8.230 nan 0.000 0.453 65 C N 3.458 122.705 119.300 -0.088 0.000 2.779 65 C HA 0.833 5.293 4.460 -0.000 0.000 0.314 65 C C 0.301 175.262 174.990 -0.049 0.000 1.231 65 C CA -1.229 57.752 59.018 -0.060 0.000 1.652 65 C CB 1.236 28.946 27.740 -0.050 0.000 2.198 65 C HN 0.989 nan 8.230 nan 0.000 0.483 66 A N 3.638 126.436 122.820 -0.037 0.000 2.409 66 A HA 0.621 4.941 4.320 -0.000 0.000 0.262 66 A C -2.007 175.563 177.584 -0.023 0.000 1.113 66 A CA -0.629 51.391 52.037 -0.029 0.000 0.790 66 A CB -0.269 18.716 19.000 -0.024 0.000 1.046 66 A HN 0.740 nan 8.150 nan 0.000 0.496 67 P HA 0.148 nan 4.420 nan 0.000 0.274 67 P C 0.899 178.194 177.300 -0.008 0.000 1.237 67 P CA -0.367 62.725 63.100 -0.013 0.000 0.793 67 P CB 0.987 32.682 31.700 -0.008 0.000 0.977 68 V N 0.281 120.192 119.914 -0.004 0.000 2.244 68 V HA -0.134 3.985 4.120 -0.000 0.000 0.244 68 V C 1.284 177.377 176.094 -0.001 0.000 1.042 68 V CA 1.850 64.149 62.300 -0.002 0.000 1.006 68 V CB -1.049 30.774 31.823 0.001 0.000 0.641 68 V HN 0.645 nan 8.190 nan 0.000 0.446 69 D N 1.578 121.979 120.400 0.001 0.000 2.342 69 D HA 0.032 4.672 4.640 -0.000 0.000 0.260 69 D C -1.346 174.955 176.300 0.001 0.000 1.278 69 D CA -1.914 52.087 54.000 0.002 0.000 0.910 69 D CB 1.479 42.282 40.800 0.005 0.000 1.079 69 D HN 0.215 nan 8.370 nan 0.000 0.496 70 P HA -0.165 nan 4.420 nan 0.000 0.223 70 P C 0.882 178.183 177.300 0.002 0.000 1.144 70 P CA 0.713 63.813 63.100 -0.000 0.000 0.783 70 P CB 0.572 32.271 31.700 -0.001 0.000 0.771 71 E N 0.392 120.594 120.200 0.004 0.000 2.299 71 E HA 0.131 4.481 4.350 -0.000 0.000 0.193 71 E C 0.824 177.430 176.600 0.010 0.000 0.998 71 E CA -0.010 56.394 56.400 0.006 0.000 0.851 71 E CB -0.577 29.125 29.700 0.004 0.000 0.795 71 E HN 0.149 nan 8.360 nan 0.000 0.492 72 A N -0.385 122.441 122.820 0.010 0.000 2.366 72 A HA 0.130 4.450 4.320 -0.000 0.000 0.249 72 A C 1.653 179.249 177.584 0.021 0.000 1.084 72 A CA 0.201 52.248 52.037 0.016 0.000 0.794 72 A CB 0.393 19.400 19.000 0.012 0.000 1.034 72 A HN 0.430 nan 8.150 nan 0.000 0.491 73 C N 0.325 119.646 119.300 0.036 0.000 2.466 73 C HA 0.480 4.940 4.460 -0.000 0.000 0.278 73 C C 1.166 176.155 174.990 -0.002 0.000 1.288 73 C CA 1.336 60.374 59.018 0.034 0.000 1.722 73 C CB -1.085 26.701 27.740 0.076 0.000 2.017 73 C HN 1.327 nan 8.230 nan 0.000 0.488 74 A N -1.416 121.400 122.820 -0.006 0.000 2.540 74 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 74 A C -0.526 177.039 177.584 -0.030 0.000 1.083 74 A CA 0.215 52.235 52.037 -0.028 0.000 0.650 74 A CB -0.009 18.963 19.000 -0.047 0.000 1.292 74 A HN 0.869 nan 8.150 nan 0.000 0.435 75 G N -1.248 107.522 108.800 -0.049 0.000 2.498 75 G HA2 0.768 4.728 3.960 -0.000 0.000 0.312 75 G HA3 0.768 4.728 3.960 -0.000 0.000 0.312 75 G C -1.389 173.445 174.900 -0.109 0.000 1.230 75 G CA -0.265 44.801 45.100 -0.056 0.000 0.968 75 G HN 1.893 nan 8.290 nan 0.000 0.481 76 V N 0.985 120.805 119.914 -0.156 0.000 3.120 76 V HA 0.722 4.842 4.120 -0.000 0.000 0.303 76 V C -1.498 174.382 176.094 -0.356 0.000 1.238 76 V CA -0.873 61.236 62.300 -0.317 0.000 1.008 76 V CB 2.135 33.651 31.823 -0.513 0.000 1.064 76 V HN 0.686 nan 8.190 nan 0.000 0.434 77 I N 5.181 125.520 120.570 -0.385 0.000 2.499 77 I HA 0.489 4.658 4.170 -0.000 0.000 0.288 77 I C -1.325 174.639 176.117 -0.254 0.000 1.048 77 I CA -0.279 60.926 61.300 -0.157 0.000 1.062 77 I CB 1.918 39.999 38.000 0.135 0.000 1.238 77 I HN 0.436 nan 8.210 nan 0.000 0.426 78 F N 6.351 126.366 119.950 0.108 0.000 2.422 78 F HA 0.671 5.198 4.527 -0.001 0.000 0.333 78 F C -0.071 175.803 175.800 0.124 0.000 1.095 78 F CA -0.641 57.310 58.000 -0.082 0.000 1.038 78 F CB 1.257 40.207 39.000 -0.083 0.000 1.156 78 F HN 0.220 nan 8.300 nan 0.000 0.483 79 F N 0.093 120.203 119.950 0.266 0.000 2.662 79 F HA 0.725 5.252 4.527 0.000 0.000 0.312 79 F C -1.092 174.730 175.800 0.036 0.000 1.113 79 F CA -1.326 56.705 58.000 0.052 0.000 0.951 79 F CB 1.124 40.021 39.000 -0.172 0.000 1.344 79 F HN 0.437 nan 8.300 nan 0.000 0.462 80 N N -1.160 117.650 118.700 0.182 0.000 3.283 80 N HA 0.258 4.998 4.740 -0.000 0.000 0.338 80 N C 0.054 175.612 175.510 0.081 0.000 1.517 80 N CA -0.553 52.565 53.050 0.114 0.000 0.733 80 N CB -0.031 38.490 38.487 0.056 0.000 1.797 80 N HN 0.643 nan 8.380 nan 0.000 0.637 81 N N -0.863 117.864 118.700 0.044 0.000 2.443 81 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 81 N C 0.508 176.020 175.510 0.002 0.000 1.037 81 N CA 1.747 54.812 53.050 0.025 0.000 0.896 81 N CB -0.354 38.138 38.487 0.008 0.000 0.959 81 N HN 0.628 nan 8.380 nan 0.000 0.442 82 S N -2.405 113.290 115.700 -0.008 0.000 2.539 82 S HA 0.514 4.984 4.470 -0.000 0.000 0.226 82 S C 1.007 175.596 174.600 -0.019 0.000 1.054 82 S CA 0.267 58.462 58.200 -0.009 0.000 0.910 82 S CB 0.723 63.921 63.200 -0.005 0.000 0.818 82 S HN 0.585 nan 8.310 nan 0.000 0.490 83 G N -0.219 108.546 108.800 -0.059 0.000 2.565 83 G HA2 0.477 4.436 3.960 -0.000 0.000 0.142 83 G HA3 0.477 4.436 3.960 -0.000 0.000 0.142 83 G C -1.946 172.767 174.900 -0.311 0.000 1.181 83 G CA -0.736 44.291 45.100 -0.123 0.000 1.066 83 G HN 0.213 nan 8.290 nan 0.000 0.530 84 Y N -0.220 120.201 120.300 0.202 0.000 2.509 84 Y HA 0.792 5.341 4.550 -0.000 0.000 0.341 84 Y C 0.532 176.573 175.900 0.236 0.000 1.038 84 Y CA -0.752 57.506 58.100 0.263 0.000 1.089 84 Y CB 2.005 40.607 38.460 0.237 0.000 1.241 84 Y HN 0.363 nan 8.280 nan 0.000 0.468 85 L N -0.019 121.444 121.223 0.400 0.000 2.347 85 L HA 0.683 5.023 4.340 -0.000 0.000 0.268 85 L C 1.006 178.061 176.870 0.308 0.000 1.019 85 L CA -0.391 54.632 54.840 0.305 0.000 0.806 85 L CB 1.246 43.447 42.059 0.238 0.000 1.339 85 L HN 0.878 nan 8.230 nan 0.000 0.463 86 G N -0.647 108.285 108.800 0.220 0.000 2.600 86 G HA2 0.169 4.129 3.960 -0.000 0.000 0.225 86 G HA3 0.169 4.129 3.960 -0.000 0.000 0.225 86 G C 0.183 175.212 174.900 0.214 0.000 1.623 86 G CA -0.011 45.224 45.100 0.225 0.000 0.903 86 G HN 0.239 nan 8.290 nan 0.000 0.574 87 M N -0.429 119.199 119.600 0.047 0.000 2.613 87 M HA 0.592 5.072 4.480 -0.000 0.000 0.301 87 M C -1.280 174.861 176.300 -0.265 0.000 1.205 87 M CA -0.951 54.354 55.300 0.008 0.000 0.950 87 M CB 1.726 34.273 32.600 -0.089 0.000 1.585 87 M HN 0.269 nan 8.290 nan 0.000 0.490 88 C N 1.230 120.141 119.300 -0.647 0.000 2.679 88 C HA 0.571 5.030 4.460 -0.000 0.000 0.354 88 C C 1.311 175.824 174.990 -0.794 0.000 1.067 88 C CA -0.288 58.148 59.018 -0.970 0.000 1.317 88 C CB 0.121 26.759 27.740 -1.837 0.000 1.843 88 C HN 1.057 nan 8.230 nan 0.000 0.459 89 G N 3.328 111.848 108.800 -0.466 0.000 2.511 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 89 G C 1.235 175.967 174.900 -0.280 0.000 1.218 89 G CA 1.846 46.761 45.100 -0.308 0.000 0.788 89 G HN 1.063 nan 8.290 nan 0.000 0.560 90 H N -0.261 118.779 119.070 -0.050 0.000 2.421 90 H HA 0.137 4.692 4.556 -0.001 0.000 0.298 90 H C 2.435 177.729 175.328 -0.058 0.000 1.087 90 H CA 1.405 57.487 56.048 0.057 0.000 1.330 90 H CB -0.869 28.999 29.762 0.176 0.000 1.388 90 H HN 0.291 nan 8.280 nan 0.000 0.526 91 G N -0.254 108.130 108.800 -0.694 0.000 2.422 91 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 91 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 91 G C 1.611 176.477 174.900 -0.057 0.000 1.140 91 G CA 1.080 45.954 45.100 -0.377 0.000 0.775 91 G HN 0.519 nan 8.290 nan 0.000 0.545 92 T N 1.084 115.549 114.554 -0.149 0.000 2.904 92 T HA 0.069 4.419 4.350 -0.000 0.000 0.267 92 T C 2.358 177.056 174.700 -0.003 0.000 1.059 92 T CA 0.439 62.571 62.100 0.052 0.000 1.137 92 T CB -0.030 68.841 68.868 0.005 0.000 0.879 92 T HN 0.229 nan 8.240 nan 0.000 0.467 93 I N 1.228 121.765 120.570 -0.054 0.000 2.252 93 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 93 I C 2.877 178.985 176.117 -0.014 0.000 1.102 93 I CA 1.203 62.475 61.300 -0.048 0.000 1.385 93 I CB -0.608 37.351 38.000 -0.068 0.000 1.064 93 I HN 0.301 nan 8.210 nan 0.000 0.414 94 G N 0.936 109.750 108.800 0.023 0.000 2.418 94 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 94 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 94 G C 1.756 176.666 174.900 0.016 0.000 1.158 94 G CA 0.531 45.648 45.100 0.027 0.000 0.771 94 G HN 0.341 nan 8.290 nan 0.000 0.545 95 L N 0.515 121.763 121.223 0.041 0.000 2.017 95 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 95 L C 2.858 179.719 176.870 -0.016 0.000 1.073 95 L CA 1.195 56.048 54.840 0.022 0.000 0.745 95 L CB -0.213 41.879 42.059 0.054 0.000 0.894 95 L HN 0.100 nan 8.230 nan 0.000 0.432 96 V N 0.295 120.197 119.914 -0.021 0.000 2.343 96 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 96 V C 2.829 178.893 176.094 -0.051 0.000 1.051 96 V CA 1.644 63.913 62.300 -0.053 0.000 1.036 96 V CB -1.071 30.728 31.823 -0.040 0.000 0.654 96 V HN 0.614 nan 8.190 nan 0.000 0.451 97 A N -0.507 122.291 122.820 -0.037 0.000 1.933 97 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 97 A C 2.477 180.060 177.584 -0.001 0.000 1.175 97 A CA 2.175 54.193 52.037 -0.032 0.000 0.628 97 A CB -0.568 18.395 19.000 -0.062 0.000 0.814 97 A HN 0.509 nan 8.150 nan 0.000 0.444 98 S N -0.166 115.529 115.700 -0.008 0.000 2.371 98 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 98 S C 1.801 176.423 174.600 0.038 0.000 1.029 98 S CA 1.241 59.449 58.200 0.015 0.000 0.978 98 S CB -0.399 62.796 63.200 -0.009 0.000 0.833 98 S HN 0.519 nan 8.310 nan 0.000 0.466 99 L N 1.138 122.351 121.223 -0.015 0.000 2.083 99 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 99 L C 2.770 179.616 176.870 -0.040 0.000 1.083 99 L CA 1.177 55.990 54.840 -0.044 0.000 0.752 99 L CB -0.677 41.319 42.059 -0.104 0.000 0.899 99 L HN 0.320 nan 8.230 nan 0.000 0.433 100 A N -0.992 121.806 122.820 -0.036 0.000 1.898 100 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 100 A C 2.294 179.886 177.584 0.013 0.000 1.181 100 A CA 1.509 53.530 52.037 -0.026 0.000 0.620 100 A CB -0.893 18.096 19.000 -0.018 0.000 0.819 100 A HN 0.492 nan 8.150 nan 0.000 0.442 101 H N 0.027 119.076 119.070 -0.036 0.000 2.421 101 H HA 0.023 4.579 4.556 -0.001 0.000 0.298 101 H C 1.493 176.810 175.328 -0.018 0.000 1.087 101 H CA 1.504 57.541 56.048 -0.020 0.000 1.330 101 H CB -0.091 29.664 29.762 -0.012 0.000 1.388 101 H HN 0.413 nan 8.280 nan 0.000 0.526 102 L N 0.025 121.270 121.223 0.038 0.000 2.610 102 L HA 0.046 4.386 4.340 -0.000 0.000 0.232 102 L C 1.583 178.418 176.870 -0.057 0.000 1.149 102 L CA 0.588 55.422 54.840 -0.010 0.000 0.872 102 L CB -0.076 41.999 42.059 0.026 0.000 0.992 102 L HN 0.496 nan 8.230 nan 0.000 0.447 103 G N 0.651 109.409 108.800 -0.070 0.000 2.179 103 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 103 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 103 G C 1.034 175.905 174.900 -0.048 0.000 1.010 103 G CA 0.449 45.511 45.100 -0.062 0.000 0.736 103 G HN 0.439 nan 8.290 nan 0.000 0.513 104 R N -0.463 120.006 120.500 -0.052 0.000 2.246 104 R HA 0.385 4.725 4.340 -0.000 0.000 0.199 104 R C 1.469 177.725 176.300 -0.073 0.000 0.984 104 R CA 1.310 57.376 56.100 -0.055 0.000 1.015 104 R CB 0.192 30.457 30.300 -0.059 0.000 0.930 104 R HN 0.793 nan 8.270 nan 0.000 0.475 105 I N -4.458 116.055 120.570 -0.094 0.000 3.102 105 I HA 0.709 4.879 4.170 -0.000 0.000 0.310 105 I C -0.677 175.409 176.117 -0.052 0.000 1.246 105 I CA -1.287 59.943 61.300 -0.118 0.000 0.979 105 I CB 2.279 40.048 38.000 -0.385 0.000 1.267 105 I HN -0.101 nan 8.210 nan 0.000 0.451 106 G N 1.550 110.369 108.800 0.031 0.000 3.015 106 G HA2 0.735 4.695 3.960 -0.000 0.000 0.281 106 G HA3 0.735 4.695 3.960 -0.000 0.000 0.281 106 G C -3.131 171.846 174.900 0.129 0.000 1.386 106 G CA -1.839 43.293 45.100 0.054 0.000 0.959 106 G HN 0.464 nan 8.290 nan 0.000 0.522 107 P HA 0.389 nan 4.420 nan 0.000 0.263 107 P C 0.510 177.831 177.300 0.035 0.000 1.175 107 P CA 1.368 64.502 63.100 0.056 0.000 0.761 107 P CB 0.939 32.656 31.700 0.028 0.000 0.794 108 G N 0.387 109.155 108.800 -0.053 0.000 2.359 108 G HA2 0.189 4.149 3.960 -0.000 0.000 0.293 108 G HA3 0.189 4.149 3.960 -0.000 0.000 0.293 108 G C -1.687 172.922 174.900 -0.486 0.000 1.300 108 G CA -0.774 44.184 45.100 -0.236 0.000 0.888 108 G HN 0.352 nan 8.290 nan 0.000 0.541 109 V N 2.052 121.646 119.914 -0.534 0.000 2.383 109 V HA 0.559 4.679 4.120 -0.000 0.000 0.275 109 V C -0.508 175.206 176.094 -0.634 0.000 1.036 109 V CA -0.574 61.458 62.300 -0.447 0.000 0.889 109 V CB 1.086 32.774 31.823 -0.224 0.000 0.985 109 V HN 0.677 nan 8.190 nan 0.000 0.459 110 H N 4.584 123.623 119.070 -0.052 0.000 2.658 110 H HA 0.488 5.043 4.556 -0.001 0.000 0.337 110 H C -0.277 175.033 175.328 -0.031 0.000 1.009 110 H CA -0.703 55.322 56.048 -0.039 0.000 1.231 110 H CB 1.630 31.367 29.762 -0.042 0.000 1.508 110 H HN 0.532 nan 8.280 nan 0.000 0.517 111 R N 2.749 123.292 120.500 0.071 0.000 2.340 111 R HA 0.455 4.795 4.340 -0.000 0.000 0.300 111 R C -0.088 176.239 176.300 0.043 0.000 1.069 111 R CA -0.176 55.948 56.100 0.039 0.000 0.984 111 R CB 0.817 31.130 30.300 0.021 0.000 1.003 111 R HN 0.466 nan 8.270 nan 0.000 0.459 112 I N 2.325 122.917 120.570 0.035 0.000 2.447 112 I HA 0.201 4.370 4.170 -0.000 0.000 0.287 112 I C -0.149 175.983 176.117 0.026 0.000 1.023 112 I CA -0.669 60.647 61.300 0.026 0.000 1.083 112 I CB 2.162 40.181 38.000 0.033 0.000 1.245 112 I HN 0.455 nan 8.210 nan 0.000 0.434 113 E N 4.353 124.561 120.200 0.013 0.000 2.283 113 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 113 E C -0.231 176.378 176.600 0.016 0.000 1.027 113 E CA -0.377 56.034 56.400 0.018 0.000 0.843 113 E CB 1.636 31.341 29.700 0.009 0.000 1.062 113 E HN 0.666 nan 8.360 nan 0.000 0.401 114 T N -0.845 113.736 114.554 0.045 0.000 2.887 114 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 114 T C -2.388 172.361 174.700 0.081 0.000 1.087 114 T CA -2.215 59.923 62.100 0.064 0.000 1.009 114 T CB 1.656 70.605 68.868 0.136 0.000 1.203 114 T HN 0.001 nan 8.240 nan 0.000 0.518 115 P HA 0.040 nan 4.420 nan 0.000 0.228 115 P C 1.069 178.448 177.300 0.131 0.000 1.151 115 P CA 0.626 63.791 63.100 0.108 0.000 0.770 115 P CB -0.079 31.700 31.700 0.131 0.000 0.786 116 V N -5.924 114.089 119.914 0.165 0.000 3.176 116 V HA 0.709 4.829 4.120 -0.000 0.000 0.332 116 V C 0.464 176.657 176.094 0.165 0.000 1.414 116 V CA 0.047 62.469 62.300 0.203 0.000 1.133 116 V CB -0.216 31.828 31.823 0.367 0.000 1.088 116 V HN 0.175 nan 8.190 nan 0.000 0.473 117 G N 0.162 109.031 108.800 0.115 0.000 2.406 117 G HA2 0.040 3.999 3.960 -0.000 0.000 0.680 117 G HA3 0.040 3.999 3.960 -0.000 0.000 0.680 117 G C -0.967 173.979 174.900 0.077 0.000 1.338 117 G CA -0.321 44.833 45.100 0.090 0.000 0.941 117 G HN 0.568 nan 8.290 nan 0.000 0.633 118 E N -0.783 119.451 120.200 0.058 0.000 2.313 118 E HA 0.545 4.895 4.350 -0.000 0.000 0.276 118 E C 0.704 177.330 176.600 0.045 0.000 1.031 118 E CA -0.412 56.016 56.400 0.046 0.000 0.857 118 E CB 1.259 30.979 29.700 0.033 0.000 1.040 118 E HN 1.241 nan 8.360 nan 0.000 0.408 119 V N 0.811 120.749 119.914 0.040 0.000 3.019 119 V HA 0.578 4.698 4.120 -0.000 0.000 0.317 119 V C -0.594 175.512 176.094 0.019 0.000 1.094 119 V CA -0.882 61.435 62.300 0.028 0.000 1.000 119 V CB 1.793 33.633 31.823 0.027 0.000 1.060 119 V HN 0.798 nan 8.190 nan 0.000 0.443 120 E N 1.255 121.458 120.200 0.005 0.000 2.185 120 E HA 0.700 5.049 4.350 -0.000 0.000 0.261 120 E C -0.781 175.809 176.600 -0.016 0.000 0.879 120 E CA -0.774 55.624 56.400 -0.004 0.000 0.756 120 E CB 1.697 31.388 29.700 -0.014 0.000 1.152 120 E HN 1.210 nan 8.360 nan 0.000 0.416 121 A N 3.562 126.380 122.820 -0.003 0.000 2.288 121 A HA 0.509 4.828 4.320 -0.000 0.000 0.320 121 A C -0.416 177.143 177.584 -0.041 0.000 1.217 121 A CA -0.523 51.505 52.037 -0.016 0.000 0.840 121 A CB 1.470 20.478 19.000 0.015 0.000 1.179 121 A HN 0.519 nan 8.150 nan 0.000 0.504 122 T N 3.298 117.775 114.554 -0.128 0.000 2.756 122 T HA 0.392 4.741 4.350 -0.000 0.000 0.290 122 T C -0.432 174.026 174.700 -0.404 0.000 0.985 122 T CA -0.148 61.798 62.100 -0.257 0.000 0.955 122 T CB 0.537 69.220 68.868 -0.308 0.000 0.930 122 T HN 0.536 nan 8.240 nan 0.000 0.451 123 L N 6.331 127.427 121.223 -0.212 0.000 2.278 123 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 123 L C 0.049 176.777 176.870 -0.237 0.000 1.072 123 L CA -0.163 54.579 54.840 -0.163 0.000 0.819 123 L CB -0.173 41.906 42.059 0.033 0.000 1.176 123 L HN 0.599 nan 8.230 nan 0.000 0.435 124 H N 3.645 122.719 119.070 0.008 0.000 2.547 124 H HA 0.193 4.748 4.556 -0.000 0.000 0.362 124 H C 0.559 175.889 175.328 0.003 0.000 1.181 124 H CA -0.492 55.556 56.048 -0.001 0.000 1.376 124 H CB 0.991 30.747 29.762 -0.010 0.000 1.488 124 H HN 0.586 nan 8.280 nan 0.000 0.583 125 E N 0.977 121.257 120.200 0.133 0.000 2.160 125 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 125 E C 1.159 177.797 176.600 0.064 0.000 0.991 125 E CA 1.187 57.631 56.400 0.072 0.000 0.810 125 E CB -0.135 29.597 29.700 0.053 0.000 0.742 125 E HN 0.649 nan 8.360 nan 0.000 0.466 126 D N -0.761 119.686 120.400 0.078 0.000 2.363 126 D HA -0.011 4.629 4.640 -0.000 0.000 0.226 126 D C 1.347 177.675 176.300 0.047 0.000 1.020 126 D CA 0.910 54.939 54.000 0.050 0.000 0.892 126 D CB -0.040 40.777 40.800 0.029 0.000 0.900 126 D HN 0.214 nan 8.370 nan 0.000 0.531 127 G N 0.157 108.993 108.800 0.060 0.000 2.225 127 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 127 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 127 G C 0.477 175.389 174.900 0.019 0.000 0.988 127 G CA 0.513 45.630 45.100 0.028 0.000 0.625 127 G HN 0.822 nan 8.290 nan 0.000 0.527 128 S N -0.808 114.934 115.700 0.070 0.000 2.624 128 S HA 0.734 5.204 4.470 -0.000 0.000 0.263 128 S C -0.042 174.649 174.600 0.151 0.000 1.287 128 S CA -0.037 58.211 58.200 0.080 0.000 0.990 128 S CB 2.492 65.741 63.200 0.082 0.000 0.950 128 S HN 1.130 nan 8.310 nan 0.000 0.561 129 V N 1.296 121.263 119.914 0.088 0.000 2.588 129 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 129 V C -0.345 175.762 176.094 0.022 0.000 1.042 129 V CA -0.697 61.611 62.300 0.014 0.000 0.877 129 V CB 1.896 33.690 31.823 -0.048 0.000 0.996 129 V HN 0.971 nan 8.190 nan 0.000 0.425 130 S N 3.274 118.994 115.700 0.033 0.000 2.442 130 S HA 0.615 5.085 4.470 -0.000 0.000 0.297 130 S C -0.343 174.230 174.600 -0.044 0.000 1.131 130 S CA -0.470 57.763 58.200 0.055 0.000 1.092 130 S CB 1.500 64.836 63.200 0.225 0.000 0.998 130 S HN 0.486 nan 8.310 nan 0.000 0.478 131 V N 4.583 124.448 119.914 -0.082 0.000 2.334 131 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 131 V C 0.337 176.391 176.094 -0.066 0.000 1.016 131 V CA -0.801 61.451 62.300 -0.082 0.000 0.832 131 V CB 1.038 32.791 31.823 -0.117 0.000 0.999 131 V HN 0.763 nan 8.190 nan 0.000 0.439 132 R N 4.220 124.695 120.500 -0.041 0.000 2.325 132 R HA 0.194 4.534 4.340 -0.000 0.000 0.323 132 R C 0.413 176.698 176.300 -0.025 0.000 1.177 132 R CA -0.213 55.871 56.100 -0.027 0.000 1.018 132 R CB -0.076 30.215 30.300 -0.015 0.000 1.070 132 R HN 0.771 nan 8.270 nan 0.000 0.495 133 N N 2.037 120.713 118.700 -0.040 0.000 2.288 133 N HA -0.010 4.730 4.740 -0.000 0.000 0.237 133 N C -0.025 175.483 175.510 -0.003 0.000 1.311 133 N CA -0.234 52.790 53.050 -0.043 0.000 0.909 133 N CB 0.749 39.181 38.487 -0.092 0.000 1.167 133 N HN 0.287 nan 8.380 nan 0.000 0.476 134 V N -1.301 118.622 119.914 0.014 0.000 3.319 134 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 134 V C -2.132 174.019 176.094 0.094 0.000 1.094 134 V CA -1.489 60.857 62.300 0.077 0.000 1.106 134 V CB -0.334 31.575 31.823 0.143 0.000 1.099 134 V HN 0.617 nan 8.190 nan 0.000 0.476 135 P HA 0.364 nan 4.420 nan 0.000 0.266 135 P C -0.572 176.882 177.300 0.256 0.000 1.195 135 P CA 0.608 63.815 63.100 0.177 0.000 0.768 135 P CB 0.429 32.238 31.700 0.181 0.000 0.838 136 A N 3.259 126.193 122.820 0.191 0.000 2.380 136 A HA 0.865 5.184 4.320 -0.000 0.000 0.315 136 A C -1.383 176.368 177.584 0.279 0.000 1.101 136 A CA -0.444 51.689 52.037 0.160 0.000 0.771 136 A CB 1.013 19.974 19.000 -0.065 0.000 1.287 136 A HN 0.640 nan 8.150 nan 0.000 0.436 137 Y N -1.054 119.325 120.300 0.132 0.000 2.662 137 Y HA 0.683 5.233 4.550 -0.000 0.000 0.334 137 Y C -0.853 175.168 175.900 0.202 0.000 1.185 137 Y CA -1.041 57.144 58.100 0.141 0.000 1.074 137 Y CB 0.986 39.547 38.460 0.168 0.000 1.330 137 Y HN 0.784 nan 8.280 nan 0.000 0.458 138 R N 2.676 123.321 120.500 0.241 0.000 2.221 138 R HA 0.228 4.568 4.340 -0.000 0.000 0.327 138 R C -0.406 176.143 176.300 0.414 0.000 1.033 138 R CA -0.449 55.771 56.100 0.200 0.000 0.887 138 R CB 0.408 30.787 30.300 0.132 0.000 1.057 138 R HN 0.892 nan 8.270 nan 0.000 0.455 139 Y N 4.945 125.401 120.300 0.260 0.000 2.153 139 Y HA 0.160 4.709 4.550 -0.000 0.000 0.289 139 Y C -0.111 175.931 175.900 0.237 0.000 1.119 139 Y CA 1.237 59.568 58.100 0.383 0.000 1.116 139 Y CB 0.436 39.127 38.460 0.386 0.000 1.004 139 Y HN 0.452 nan 8.280 nan 0.000 0.501 140 R N 0.549 121.018 120.500 -0.051 0.000 2.750 140 R HA 0.452 4.792 4.340 -0.000 0.000 0.281 140 R C -1.014 175.284 176.300 -0.003 0.000 0.972 140 R CA -1.013 54.979 56.100 -0.181 0.000 0.912 140 R CB 2.547 32.649 30.300 -0.330 0.000 1.187 140 R HN 0.079 nan 8.270 nan 0.000 0.464 141 R N 1.488 121.982 120.500 -0.011 0.000 2.732 141 R HA 0.111 4.451 4.340 -0.000 0.000 0.278 141 R C -0.534 175.778 176.300 0.020 0.000 0.976 141 R CA -0.393 55.715 56.100 0.013 0.000 0.963 141 R CB 1.204 31.509 30.300 0.009 0.000 1.150 141 R HN 0.778 nan 8.270 nan 0.000 0.478 142 Q N 0.204 120.017 119.800 0.021 0.000 2.417 142 Q HA -0.136 4.203 4.340 -0.000 0.000 0.350 142 Q C -1.153 174.887 176.000 0.068 0.000 1.364 142 Q CA 0.294 56.118 55.803 0.035 0.000 1.024 142 Q CB -1.856 26.896 28.738 0.023 0.000 1.235 142 Q HN 0.182 nan 8.270 nan 0.000 0.388 143 V N 1.644 121.632 119.914 0.125 0.000 2.432 143 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 143 V C 0.622 176.842 176.094 0.211 0.000 1.046 143 V CA -0.214 62.182 62.300 0.160 0.000 0.945 143 V CB 1.696 33.653 31.823 0.223 0.000 0.992 143 V HN 0.494 nan 8.190 nan 0.000 0.471 144 S N 4.083 119.862 115.700 0.131 0.000 2.525 144 S HA 0.686 5.156 4.470 -0.000 0.000 0.278 144 S C -0.307 174.349 174.600 0.093 0.000 1.234 144 S CA -0.494 57.781 58.200 0.125 0.000 1.058 144 S CB 1.535 64.782 63.200 0.079 0.000 0.983 144 S HN 0.500 nan 8.310 nan 0.000 0.495 145 V N 2.984 122.954 119.914 0.094 0.000 2.760 145 V HA 0.361 4.481 4.120 -0.000 0.000 0.309 145 V C -0.638 175.468 176.094 0.021 0.000 1.077 145 V CA -0.943 61.371 62.300 0.023 0.000 0.910 145 V CB 2.106 33.898 31.823 -0.052 0.000 1.008 145 V HN 0.685 nan 8.190 nan 0.000 0.424 146 E N 3.085 123.284 120.200 -0.000 0.000 2.129 146 E HA 0.328 4.678 4.350 -0.000 0.000 0.283 146 E C -0.743 175.845 176.600 -0.021 0.000 1.080 146 E CA -0.092 56.307 56.400 -0.001 0.000 0.867 146 E CB 1.632 31.331 29.700 -0.002 0.000 1.056 146 E HN 0.426 nan 8.360 nan 0.000 0.404 147 V N 6.162 126.061 119.914 -0.024 0.000 2.370 147 V HA 0.231 4.351 4.120 -0.000 0.000 0.283 147 V C -2.136 173.932 176.094 -0.044 0.000 1.023 147 V CA -2.213 60.056 62.300 -0.052 0.000 0.857 147 V CB 1.445 33.213 31.823 -0.092 0.000 0.985 147 V HN 0.425 nan 8.190 nan 0.000 0.443 148 P HA 0.200 nan 4.420 nan 0.000 0.264 148 P C 1.043 178.326 177.300 -0.029 0.000 1.193 148 P CA 1.438 64.522 63.100 -0.027 0.000 0.763 148 P CB 0.630 32.315 31.700 -0.025 0.000 0.810 149 G N 2.452 111.244 108.800 -0.013 0.000 2.225 149 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 149 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 149 G C 0.699 175.602 174.900 0.005 0.000 0.988 149 G CA 0.355 45.452 45.100 -0.004 0.000 0.625 149 G HN 0.509 nan 8.290 nan 0.000 0.527 150 I N -0.546 120.019 120.570 -0.009 0.000 4.033 150 I HA 0.508 4.678 4.170 -0.000 0.000 0.296 150 I C 1.623 177.761 176.117 0.036 0.000 1.210 150 I CA 0.834 62.144 61.300 0.016 0.000 1.341 150 I CB 0.723 38.678 38.000 -0.074 0.000 1.369 150 I HN 1.060 nan 8.210 nan 0.000 0.453 151 G N 1.740 110.549 108.800 0.015 0.000 2.378 151 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.198 151 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.198 151 G C -0.415 174.505 174.900 0.034 0.000 1.223 151 G CA -0.435 44.681 45.100 0.028 0.000 1.088 151 G HN 0.320 nan 8.290 nan 0.000 0.530 152 R N -0.259 120.270 120.500 0.048 0.000 2.401 152 R HA 0.539 4.879 4.340 -0.000 0.000 0.299 152 R C -0.536 175.822 176.300 0.096 0.000 1.064 152 R CA -0.099 56.038 56.100 0.061 0.000 1.000 152 R CB 0.510 30.843 30.300 0.056 0.000 0.973 152 R HN 0.637 nan 8.270 nan 0.000 0.438 153 V N 4.296 124.282 119.914 0.120 0.000 2.656 153 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 153 V C -0.702 175.540 176.094 0.246 0.000 1.051 153 V CA -0.609 61.807 62.300 0.193 0.000 0.893 153 V CB 2.013 33.965 31.823 0.216 0.000 0.999 153 V HN 1.004 nan 8.190 nan 0.000 0.426 154 S N 2.700 118.539 115.700 0.232 0.000 2.548 154 S HA 1.016 5.485 4.470 -0.000 0.000 0.286 154 S C -0.354 174.302 174.600 0.094 0.000 1.098 154 S CA -0.016 58.317 58.200 0.222 0.000 0.930 154 S CB 2.317 65.594 63.200 0.128 0.000 1.070 154 S HN 1.556 nan 8.310 nan 0.000 0.480 155 G N 0.862 109.650 108.800 -0.020 0.000 2.488 155 G HA2 0.514 4.474 3.960 -0.000 0.000 0.301 155 G HA3 0.514 4.474 3.960 -0.000 0.000 0.301 155 G C -2.285 172.450 174.900 -0.274 0.000 1.339 155 G CA -0.788 44.072 45.100 -0.401 0.000 0.803 155 G HN 0.643 nan 8.290 nan 0.000 0.482 156 D N -0.217 120.023 120.400 -0.267 0.000 2.229 156 D HA 0.543 5.183 4.640 -0.000 0.000 0.249 156 D C -0.113 176.239 176.300 0.086 0.000 1.027 156 D CA 0.021 53.994 54.000 -0.044 0.000 0.923 156 D CB 2.184 42.965 40.800 -0.032 0.000 1.174 156 D HN 0.270 nan 8.370 nan 0.000 0.443 157 I N 1.322 122.043 120.570 0.250 0.000 2.354 157 I HA 0.503 4.673 4.170 -0.000 0.000 0.286 157 I C -0.193 176.189 176.117 0.442 0.000 1.007 157 I CA -0.459 61.094 61.300 0.421 0.000 1.167 157 I CB 1.301 39.544 38.000 0.405 0.000 1.320 157 I HN 0.266 nan 8.210 nan 0.000 0.458 158 A N 7.259 130.361 122.820 0.469 0.000 2.454 158 A HA 0.592 4.912 4.320 -0.000 0.000 0.302 158 A C -1.718 176.058 177.584 0.320 0.000 1.079 158 A CA -0.552 51.681 52.037 0.326 0.000 0.731 158 A CB 2.051 21.110 19.000 0.097 0.000 1.299 158 A HN 0.797 nan 8.150 nan 0.000 0.413 159 W N 1.883 122.956 121.300 -0.377 0.000 2.433 159 W HA 0.549 5.209 4.660 0.000 0.000 0.315 159 W C -0.149 176.143 176.519 -0.379 0.000 1.087 159 W CA -0.129 56.795 57.345 -0.702 0.000 1.205 159 W CB 1.822 30.473 29.460 -1.348 0.000 1.288 159 W HN 0.890 nan 8.180 nan 0.000 0.504 160 G N 1.942 110.150 108.800 -0.987 0.000 4.530 160 G HA2 0.354 4.314 3.960 -0.000 0.000 0.284 160 G HA3 0.354 4.314 3.960 -0.000 0.000 0.284 160 G C 0.482 174.824 174.900 -0.930 0.000 1.008 160 G CA 0.237 44.877 45.100 -0.767 0.000 0.770 160 G HN 1.263 nan 8.290 nan 0.000 0.424 161 G N -0.170 107.534 108.800 -1.828 0.000 2.296 161 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.188 161 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.188 161 G C -0.167 173.906 174.900 -1.378 0.000 1.000 161 G CA -0.013 44.359 45.100 -1.213 0.000 0.672 161 G HN 0.491 nan 8.290 nan 0.000 0.483 162 N N -1.216 116.547 118.700 -1.562 0.000 2.823 162 N HA 0.361 5.101 4.740 -0.000 0.000 0.251 162 N C -1.536 173.609 175.510 -0.608 0.000 1.392 162 N CA -0.603 51.930 53.050 -0.862 0.000 0.864 162 N CB 0.938 38.999 38.487 -0.710 0.000 1.481 162 N HN 0.156 nan 8.380 nan 0.000 0.508 163 W N 0.820 122.105 121.300 -0.024 0.000 2.316 163 W HA 0.505 5.165 4.660 0.000 0.000 0.311 163 W C -0.279 176.180 176.519 -0.099 0.000 1.217 163 W CA -0.282 57.161 57.345 0.164 0.000 1.199 163 W CB 0.473 30.085 29.460 0.252 0.000 1.202 163 W HN 0.280 nan 8.180 nan 0.000 0.528 164 F N 2.732 122.929 119.950 0.410 0.000 2.577 164 F HA 0.458 4.986 4.527 0.000 0.000 0.318 164 F C -0.794 175.259 175.800 0.421 0.000 1.065 164 F CA -1.390 56.810 58.000 0.334 0.000 0.929 164 F CB 1.287 40.389 39.000 0.171 0.000 1.237 164 F HN 0.011 nan 8.300 nan 0.000 0.468 165 F N 3.612 123.799 119.950 0.394 0.000 2.403 165 F HA 0.633 5.159 4.527 -0.000 0.000 0.355 165 F C -1.474 174.517 175.800 0.317 0.000 1.119 165 F CA -1.206 56.970 58.000 0.293 0.000 1.007 165 F CB 0.710 39.836 39.000 0.210 0.000 1.194 165 F HN 0.178 nan 8.300 nan 0.000 0.443 166 L N 7.260 128.422 121.223 -0.101 0.000 2.282 166 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 166 L C -0.327 176.390 176.870 -0.255 0.000 1.075 166 L CA -0.412 54.422 54.840 -0.010 0.000 0.839 166 L CB 0.800 42.868 42.059 0.015 0.000 1.219 166 L HN 0.305 nan 8.230 nan 0.000 0.434 167 V N 3.027 122.885 119.914 -0.093 0.000 2.521 167 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 167 V C 0.828 177.024 176.094 0.170 0.000 1.034 167 V CA -0.368 61.921 62.300 -0.019 0.000 1.045 167 V CB 0.809 32.785 31.823 0.256 0.000 0.974 167 V HN 0.827 nan 8.190 nan 0.000 0.480 168 A N 4.175 127.046 122.820 0.084 0.000 2.290 168 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 168 A C 1.110 178.755 177.584 0.102 0.000 1.202 168 A CA 0.107 52.202 52.037 0.096 0.000 0.837 168 A CB 0.508 19.523 19.000 0.025 0.000 1.139 168 A HN 2.050 nan 8.150 nan 0.000 0.509 169 G N 2.656 111.466 108.800 0.016 0.000 2.350 169 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.298 169 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.298 169 G C 0.543 175.398 174.900 -0.076 0.000 1.037 169 G CA 0.685 45.732 45.100 -0.089 0.000 1.074 169 G HN 1.425 nan 8.290 nan 0.000 0.511 170 H N -0.696 118.407 119.070 0.056 0.000 2.502 170 H HA 0.166 4.721 4.556 -0.000 0.000 0.283 170 H C 2.166 177.438 175.328 -0.093 0.000 1.015 170 H CA 0.548 56.608 56.048 0.020 0.000 1.298 170 H CB -0.313 29.402 29.762 -0.080 0.000 1.411 170 H HN 1.545 nan 8.280 nan 0.000 0.556 171 G N 1.383 109.943 108.800 -0.400 0.000 2.203 171 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 171 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 171 G C -0.093 174.735 174.900 -0.119 0.000 1.012 171 G CA 0.354 45.328 45.100 -0.210 0.000 0.749 171 G HN 0.449 nan 8.290 nan 0.000 0.512 172 Q N -0.718 119.086 119.800 0.006 0.000 2.222 172 Q HA 0.428 4.768 4.340 -0.000 0.000 0.252 172 Q C 0.502 176.485 176.000 -0.027 0.000 0.926 172 Q CA -0.830 54.937 55.803 -0.061 0.000 0.899 172 Q CB 1.298 29.896 28.738 -0.234 0.000 1.250 172 Q HN 0.489 nan 8.270 nan 0.000 0.441 173 R N 2.433 122.881 120.500 -0.088 0.000 2.242 173 R HA 0.242 4.582 4.340 -0.000 0.000 0.334 173 R C -0.489 175.747 176.300 -0.105 0.000 1.071 173 R CA -0.188 55.868 56.100 -0.073 0.000 0.922 173 R CB -0.022 30.233 30.300 -0.075 0.000 1.023 173 R HN 0.505 nan 8.270 nan 0.000 0.458 174 L N 5.171 126.355 121.223 -0.065 0.000 2.401 174 L HA 0.404 4.744 4.340 -0.000 0.000 0.283 174 L C -0.025 176.802 176.870 -0.070 0.000 1.151 174 L CA -0.286 54.503 54.840 -0.085 0.000 0.942 174 L CB 0.562 42.606 42.059 -0.025 0.000 1.283 174 L HN 0.710 nan 8.230 nan 0.000 0.442 175 A N 1.556 124.314 122.820 -0.103 0.000 2.587 175 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 175 A C 0.812 178.338 177.584 -0.096 0.000 1.087 175 A CA -0.061 51.930 52.037 -0.077 0.000 0.692 175 A CB 1.299 20.259 19.000 -0.066 0.000 1.291 175 A HN 0.603 nan 8.150 nan 0.000 0.407 176 G N -0.270 108.490 108.800 -0.066 0.000 2.509 176 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 176 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 176 G C 0.387 175.245 174.900 -0.071 0.000 1.124 176 G CA 1.506 46.566 45.100 -0.067 0.000 0.776 176 G HN 0.909 nan 8.290 nan 0.000 0.547 177 D N -1.250 119.109 120.400 -0.068 0.000 2.342 177 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 177 D C 0.987 177.239 176.300 -0.081 0.000 1.101 177 D CA -0.329 53.635 54.000 -0.060 0.000 0.837 177 D CB -0.005 40.768 40.800 -0.044 0.000 0.938 177 D HN 0.184 nan 8.370 nan 0.000 0.508 178 N N -0.100 118.528 118.700 -0.120 0.000 2.451 178 N HA 0.197 4.937 4.740 -0.000 0.000 0.271 178 N C 0.707 176.083 175.510 -0.222 0.000 1.410 178 N CA -0.122 52.839 53.050 -0.149 0.000 0.884 178 N CB 0.116 38.511 38.487 -0.154 0.000 1.332 178 N HN 0.061 nan 8.380 nan 0.000 0.498 179 L N -0.435 120.663 121.223 -0.208 0.000 2.017 179 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 179 L C 1.359 178.120 176.870 -0.182 0.000 1.073 179 L CA 1.146 55.830 54.840 -0.260 0.000 0.745 179 L CB -0.258 41.676 42.059 -0.208 0.000 0.894 179 L HN 0.222 nan 8.230 nan 0.000 0.432 180 D N 0.406 120.750 120.400 -0.093 0.000 2.123 180 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 180 D C 2.217 178.479 176.300 -0.063 0.000 0.992 180 D CA 1.662 55.636 54.000 -0.042 0.000 0.833 180 D CB -0.096 40.691 40.800 -0.020 0.000 0.954 180 D HN 0.361 nan 8.370 nan 0.000 0.455 181 A N 0.966 123.724 122.820 -0.103 0.000 1.877 181 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 181 A C 2.462 179.962 177.584 -0.140 0.000 1.186 181 A CA 0.899 52.881 52.037 -0.092 0.000 0.620 181 A CB -0.838 18.099 19.000 -0.106 0.000 0.822 181 A HN 0.190 nan 8.150 nan 0.000 0.443 182 L N -0.738 120.273 121.223 -0.353 0.000 2.083 182 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 182 L C 2.721 179.353 176.870 -0.396 0.000 1.083 182 L CA 1.722 56.168 54.840 -0.658 0.000 0.752 182 L CB -0.860 40.296 42.059 -1.504 0.000 0.899 182 L HN 0.353 nan 8.230 nan 0.000 0.433 183 T N -0.286 114.174 114.554 -0.157 0.000 2.812 183 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 183 T C 2.037 176.818 174.700 0.134 0.000 1.042 183 T CA 1.162 63.361 62.100 0.166 0.000 1.140 183 T CB -0.104 68.885 68.868 0.200 0.000 0.870 183 T HN 0.423 nan 8.240 nan 0.000 0.445 184 A N 0.454 123.320 122.820 0.076 0.000 1.902 184 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 184 A C 2.071 179.714 177.584 0.098 0.000 1.181 184 A CA 1.512 53.594 52.037 0.075 0.000 0.623 184 A CB -1.022 18.009 19.000 0.052 0.000 0.818 184 A HN 0.594 nan 8.150 nan 0.000 0.443 185 Y N 1.742 122.039 120.300 -0.006 0.000 2.114 185 Y HA -0.260 4.289 4.550 -0.000 0.000 0.284 185 Y C 2.982 178.919 175.900 0.063 0.000 1.143 185 Y CA 2.890 60.999 58.100 0.015 0.000 1.135 185 Y CB -0.595 37.852 38.460 -0.022 0.000 0.980 185 Y HN 0.454 nan 8.280 nan 0.000 0.499 186 T N -2.688 112.038 114.554 0.285 0.000 2.821 186 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 186 T C 1.945 176.718 174.700 0.121 0.000 1.046 186 T CA 1.360 63.611 62.100 0.251 0.000 1.139 186 T CB -1.203 67.909 68.868 0.407 0.000 0.871 186 T HN 0.185 nan 8.240 nan 0.000 0.454 187 V N 2.177 122.155 119.914 0.107 0.000 2.343 187 V HA -0.109 4.010 4.120 -0.000 0.000 0.247 187 V C 3.231 179.327 176.094 0.003 0.000 1.051 187 V CA 1.650 63.984 62.300 0.057 0.000 1.036 187 V CB -1.422 30.437 31.823 0.059 0.000 0.654 187 V HN 0.700 nan 8.190 nan 0.000 0.451 188 A N -0.318 122.482 122.820 -0.034 0.000 1.877 188 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 188 A C 2.389 179.916 177.584 -0.096 0.000 1.186 188 A CA 2.119 54.110 52.037 -0.077 0.000 0.620 188 A CB -0.676 18.249 19.000 -0.124 0.000 0.822 188 A HN 0.337 nan 8.150 nan 0.000 0.443 189 V N 0.104 119.946 119.914 -0.119 0.000 2.295 189 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 189 V C 2.744 178.791 176.094 -0.077 0.000 1.049 189 V CA 2.316 64.558 62.300 -0.096 0.000 1.024 189 V CB -0.869 30.950 31.823 -0.007 0.000 0.648 189 V HN 0.789 nan 8.190 nan 0.000 0.447 190 Q N -0.253 119.535 119.800 -0.020 0.000 2.096 190 Q HA -0.321 4.019 4.340 -0.000 0.000 0.204 190 Q C 2.367 178.340 176.000 -0.045 0.000 0.982 190 Q CA 2.389 58.181 55.803 -0.018 0.000 0.850 190 Q CB -0.151 28.596 28.738 0.014 0.000 0.901 190 Q HN 0.736 nan 8.270 nan 0.000 0.422 191 Q N -0.840 118.936 119.800 -0.041 0.000 2.123 191 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 191 Q C 1.927 177.892 176.000 -0.058 0.000 0.966 191 Q CA 0.986 56.764 55.803 -0.040 0.000 0.845 191 Q CB -0.107 28.614 28.738 -0.029 0.000 0.907 191 Q HN 0.488 nan 8.270 nan 0.000 0.439 192 A N 0.930 123.705 122.820 -0.076 0.000 1.902 192 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 192 A C 2.014 179.533 177.584 -0.109 0.000 1.181 192 A CA 1.144 53.129 52.037 -0.087 0.000 0.623 192 A CB -0.739 18.201 19.000 -0.099 0.000 0.818 192 A HN 0.445 nan 8.150 nan 0.000 0.443 193 L N -0.770 120.361 121.223 -0.152 0.000 2.131 193 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 193 L C 2.351 179.154 176.870 -0.111 0.000 1.092 193 L CA 1.780 56.512 54.840 -0.181 0.000 0.759 193 L CB -0.536 41.373 42.059 -0.249 0.000 0.903 193 L HN 0.460 nan 8.230 nan 0.000 0.435 194 D N -0.178 120.174 120.400 -0.079 0.000 2.120 194 D HA -0.178 4.462 4.640 -0.000 0.000 0.202 194 D C 1.759 178.032 176.300 -0.044 0.000 0.972 194 D CA 1.048 55.018 54.000 -0.051 0.000 0.837 194 D CB 0.152 40.932 40.800 -0.034 0.000 0.989 194 D HN 0.145 nan 8.370 nan 0.000 0.469 195 D N 0.156 120.529 120.400 -0.045 0.000 2.117 195 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 195 D C 1.536 177.813 176.300 -0.038 0.000 0.987 195 D CA 0.829 54.807 54.000 -0.036 0.000 0.829 195 D CB -0.265 40.514 40.800 -0.034 0.000 0.961 195 D HN 0.435 nan 8.370 nan 0.000 0.460 196 Q N 0.263 120.033 119.800 -0.050 0.000 2.373 196 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 196 Q C -0.313 175.659 176.000 -0.047 0.000 0.942 196 Q CA -0.004 55.770 55.803 -0.047 0.000 0.953 196 Q CB 0.263 28.967 28.738 -0.057 0.000 1.022 196 Q HN 0.101 nan 8.270 nan 0.000 0.502 197 D N 0.471 120.843 120.400 -0.047 0.000 2.751 197 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 197 D C -1.069 175.200 176.300 -0.052 0.000 1.149 197 D CA 0.469 54.443 54.000 -0.043 0.000 0.682 197 D CB -0.996 39.786 40.800 -0.030 0.000 1.068 197 D HN 0.350 nan 8.370 nan 0.000 0.429 198 I N 1.230 121.756 120.570 -0.073 0.000 2.301 198 I HA 0.261 4.430 4.170 -0.000 0.000 0.292 198 I C 1.094 177.153 176.117 -0.097 0.000 1.046 198 I CA -0.508 60.744 61.300 -0.080 0.000 1.282 198 I CB 0.548 38.480 38.000 -0.115 0.000 1.409 198 I HN -0.060 nan 8.210 nan 0.000 0.484 199 R N 4.210 124.651 120.500 -0.098 0.000 3.006 199 R HA 0.648 4.988 4.340 -0.000 0.000 0.235 199 R C 0.202 176.298 176.300 -0.339 0.000 1.362 199 R CA -0.909 55.078 56.100 -0.189 0.000 1.067 199 R CB 0.330 30.532 30.300 -0.165 0.000 1.396 199 R HN 0.591 nan 8.270 nan 0.000 0.504 200 G N -0.541 107.797 108.800 -0.770 0.000 2.588 200 G HA2 0.046 4.006 3.960 -0.000 0.000 0.281 200 G HA3 0.046 4.006 3.960 -0.000 0.000 0.281 200 G C 0.554 174.803 174.900 -1.086 0.000 1.236 200 G CA -0.245 43.861 45.100 -1.656 0.000 0.969 200 G HN 0.690 nan 8.290 nan 0.000 0.504 201 E N -0.555 118.775 120.200 -1.450 0.000 2.160 201 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 201 E C 1.420 177.820 176.600 -0.334 0.000 0.991 201 E CA 1.604 57.384 56.400 -1.033 0.000 0.810 201 E CB 0.095 29.284 29.700 -0.851 0.000 0.742 201 E HN 0.559 nan 8.360 nan 0.000 0.466 202 D N -1.669 118.639 120.400 -0.153 0.000 2.328 202 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 202 D C 1.180 177.449 176.300 -0.051 0.000 1.072 202 D CA 0.703 54.679 54.000 -0.041 0.000 0.850 202 D CB 0.366 41.194 40.800 0.046 0.000 0.922 202 D HN 0.315 nan 8.370 nan 0.000 0.516 203 G N -0.478 108.241 108.800 -0.135 0.000 2.199 203 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 203 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 203 G C 0.713 175.565 174.900 -0.080 0.000 0.982 203 G CA 0.011 45.053 45.100 -0.096 0.000 0.632 203 G HN 0.788 nan 8.290 nan 0.000 0.529 204 G N 0.475 109.241 108.800 -0.057 0.000 2.491 204 G HA2 0.607 4.567 3.960 -0.000 0.000 0.238 204 G HA3 0.607 4.567 3.960 -0.000 0.000 0.238 204 G C 0.627 175.501 174.900 -0.043 0.000 1.277 204 G CA 0.784 45.926 45.100 0.070 0.000 0.851 204 G HN 1.606 nan 8.290 nan 0.000 0.573 205 A N 1.417 124.282 122.820 0.075 0.000 2.425 205 A HA 0.440 4.759 4.320 -0.000 0.000 0.249 205 A C 0.544 178.192 177.584 0.107 0.000 1.084 205 A CA -0.380 51.684 52.037 0.045 0.000 0.781 205 A CB 0.157 19.196 19.000 0.064 0.000 1.019 205 A HN 0.661 nan 8.150 nan 0.000 0.490 206 I N 2.775 123.374 120.570 0.048 0.000 2.227 206 I HA 0.075 4.244 4.170 -0.000 0.000 0.297 206 I C 0.080 176.264 176.117 0.112 0.000 1.173 206 I CA -0.185 61.199 61.300 0.140 0.000 1.356 206 I CB 0.205 38.256 38.000 0.086 0.000 1.485 206 I HN 0.783 nan 8.210 nan 0.000 0.604 207 D N 1.565 122.046 120.400 0.135 0.000 2.349 207 D HA -0.042 4.598 4.640 -0.000 0.000 0.215 207 D C 0.267 176.493 176.300 -0.124 0.000 1.016 207 D CA 0.428 54.436 54.000 0.014 0.000 0.870 207 D CB -0.041 40.755 40.800 -0.005 0.000 0.917 207 D HN 0.370 nan 8.370 nan 0.000 0.524 208 H N -0.184 118.787 119.070 -0.165 0.000 2.466 208 H HA 0.500 5.056 4.556 -0.000 0.000 0.338 208 H C -0.400 174.938 175.328 0.017 0.000 1.091 208 H CA -0.714 55.186 56.048 -0.247 0.000 1.207 208 H CB 1.490 30.676 29.762 -0.959 0.000 1.466 208 H HN -0.096 nan 8.280 nan 0.000 0.493 209 I N 3.232 123.945 120.570 0.238 0.000 2.447 209 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 209 I C -0.100 176.211 176.117 0.323 0.000 1.023 209 I CA -0.888 60.617 61.300 0.341 0.000 1.083 209 I CB 1.383 39.566 38.000 0.305 0.000 1.245 209 I HN 0.744 nan 8.210 nan 0.000 0.434 210 E N 6.936 127.351 120.200 0.359 0.000 2.256 210 E HA 0.825 5.175 4.350 -0.000 0.000 0.267 210 E C -1.463 175.220 176.600 0.140 0.000 0.892 210 E CA -0.965 55.556 56.400 0.203 0.000 0.775 210 E CB 2.783 32.599 29.700 0.192 0.000 1.207 210 E HN 0.385 nan 8.360 nan 0.000 0.420 211 L N 1.883 123.052 121.223 -0.090 0.000 2.354 211 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 211 L C -1.011 175.668 176.870 -0.319 0.000 1.005 211 L CA -0.976 53.740 54.840 -0.207 0.000 0.819 211 L CB 0.962 42.683 42.059 -0.564 0.000 1.311 211 L HN 0.553 nan 8.230 nan 0.000 0.423 212 F N 0.781 120.808 119.950 0.128 0.000 2.593 212 F HA 0.888 5.415 4.527 -0.001 0.000 0.320 212 F C 0.210 176.170 175.800 0.268 0.000 1.060 212 F CA -0.555 57.561 58.000 0.193 0.000 0.940 212 F CB 2.231 41.341 39.000 0.183 0.000 1.268 212 F HN 0.533 nan 8.300 nan 0.000 0.475 213 A N 0.588 123.614 122.820 0.344 0.000 2.601 213 A HA 0.535 4.855 4.320 -0.000 0.000 0.291 213 A C -1.711 175.962 177.584 0.149 0.000 1.075 213 A CA -0.960 51.207 52.037 0.216 0.000 0.671 213 A CB 0.999 20.097 19.000 0.163 0.000 1.277 213 A HN 0.573 nan 8.150 nan 0.000 0.417 214 D N 0.908 121.357 120.400 0.082 0.000 2.361 214 D HA 0.372 5.012 4.640 -0.000 0.000 0.239 214 D C -0.926 175.372 176.300 -0.002 0.000 1.200 214 D CA 0.725 54.743 54.000 0.031 0.000 0.915 214 D CB 0.935 41.737 40.800 0.004 0.000 1.170 214 D HN 0.508 nan 8.370 nan 0.000 0.444 215 D N -0.231 120.141 120.400 -0.045 0.000 2.879 215 D HA 0.153 4.793 4.640 -0.000 0.000 0.236 215 D C -1.952 174.275 176.300 -0.122 0.000 1.171 215 D CA -1.635 52.328 54.000 -0.063 0.000 0.868 215 D CB 2.677 43.446 40.800 -0.051 0.000 1.598 215 D HN -0.018 nan 8.370 nan 0.000 0.497 216 P HA -0.040 nan 4.420 nan 0.000 0.226 216 P C 0.349 177.307 177.300 -0.569 0.000 1.153 216 P CA 0.825 63.702 63.100 -0.372 0.000 0.777 216 P CB 0.480 31.917 31.700 -0.437 0.000 0.794 217 H N -1.040 117.997 119.070 -0.053 0.000 2.575 217 H HA 0.669 5.225 4.556 -0.000 0.000 0.256 217 H C 0.373 175.653 175.328 -0.080 0.000 1.162 217 H CA -0.161 55.853 56.048 -0.057 0.000 0.969 217 H CB 1.032 30.767 29.762 -0.044 0.000 1.796 217 H HN 0.129 nan 8.280 nan 0.000 0.607 218 A N -0.040 122.749 122.820 -0.053 0.000 2.601 218 A HA 0.220 4.540 4.320 -0.000 0.000 0.291 218 A C 0.057 177.497 177.584 -0.240 0.000 1.075 218 A CA -0.599 51.359 52.037 -0.131 0.000 0.671 218 A CB 0.909 19.844 19.000 -0.108 0.000 1.277 218 A HN 0.021 nan 8.150 nan 0.000 0.417 219 D N 0.154 120.290 120.400 -0.440 0.000 2.178 219 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 219 D C 0.692 176.657 176.300 -0.558 0.000 0.980 219 D CA 2.358 55.943 54.000 -0.690 0.000 0.842 219 D CB 0.394 40.309 40.800 -1.476 0.000 0.948 219 D HN 0.531 nan 8.370 nan 0.000 0.472 220 S N -1.340 114.126 115.700 -0.390 0.000 2.587 220 S HA 0.465 4.935 4.470 -0.000 0.000 0.269 220 S C -1.623 172.997 174.600 0.034 0.000 1.154 220 S CA -0.905 57.278 58.200 -0.028 0.000 0.824 220 S CB 2.349 65.743 63.200 0.323 0.000 1.118 220 S HN 0.057 nan 8.310 nan 0.000 0.462 221 R N 1.548 122.104 120.500 0.094 0.000 2.750 221 R HA 0.658 4.998 4.340 -0.000 0.000 0.281 221 R C -1.291 174.998 176.300 -0.018 0.000 0.972 221 R CA -0.491 55.625 56.100 0.027 0.000 0.912 221 R CB 1.122 31.427 30.300 0.008 0.000 1.187 221 R HN 0.871 nan 8.270 nan 0.000 0.464 222 N N 2.001 120.623 118.700 -0.130 0.000 2.697 222 N HA 0.386 5.126 4.740 -0.000 0.000 0.272 222 N C -1.740 173.678 175.510 -0.153 0.000 1.381 222 N CA -0.699 52.150 53.050 -0.335 0.000 0.797 222 N CB 1.297 39.288 38.487 -0.827 0.000 1.523 222 N HN 0.424 nan 8.380 nan 0.000 0.518 223 F N 0.239 119.994 119.950 -0.325 0.000 2.557 223 F HA 0.660 5.187 4.527 -0.000 0.000 0.316 223 F C -1.783 173.941 175.800 -0.126 0.000 1.141 223 F CA -0.664 57.220 58.000 -0.193 0.000 0.922 223 F CB 1.581 40.463 39.000 -0.196 0.000 1.194 223 F HN 0.300 nan 8.300 nan 0.000 0.443 224 V N 7.356 126.849 119.914 -0.702 0.000 2.407 224 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 224 V C -0.810 175.011 176.094 -0.454 0.000 1.018 224 V CA -0.759 61.330 62.300 -0.351 0.000 0.842 224 V CB 1.468 33.252 31.823 -0.065 0.000 0.996 224 V HN 0.705 nan 8.190 nan 0.000 0.426 225 L N 5.863 126.966 121.223 -0.201 0.000 2.276 225 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 225 L C 0.070 176.894 176.870 -0.077 0.000 1.061 225 L CA 0.523 55.312 54.840 -0.085 0.000 0.807 225 L CB 0.755 42.879 42.059 0.109 0.000 1.177 225 L HN 0.764 nan 8.230 nan 0.000 0.429 226 C N 6.042 125.268 119.300 -0.124 0.000 2.362 226 C HA 0.393 4.853 4.460 -0.000 0.000 0.363 226 C C -0.790 174.012 174.990 -0.314 0.000 1.220 226 C CA -0.741 58.106 59.018 -0.284 0.000 2.379 226 C CB 0.968 28.616 27.740 -0.153 0.000 2.351 226 C HN 0.753 nan 8.230 nan 0.000 0.582 227 P HA -0.070 nan 4.420 nan 0.000 0.222 227 P C 0.935 178.167 177.300 -0.113 0.000 1.142 227 P CA 1.736 64.683 63.100 -0.256 0.000 0.788 227 P CB -0.011 31.554 31.700 -0.225 0.000 0.767 228 G N -0.766 107.977 108.800 -0.094 0.000 3.337 228 G HA2 0.086 4.046 3.960 -0.000 0.000 0.246 228 G HA3 0.086 4.046 3.960 -0.000 0.000 0.246 228 G C 0.493 175.376 174.900 -0.028 0.000 1.131 228 G CA -0.264 44.809 45.100 -0.044 0.000 0.773 228 G HN 0.138 nan 8.290 nan 0.000 0.544 229 K N -2.036 118.347 120.400 -0.028 0.000 3.512 229 K HA -0.177 4.143 4.320 -0.000 0.000 0.309 229 K C 0.761 177.386 176.600 0.041 0.000 1.350 229 K CA 0.429 56.727 56.287 0.018 0.000 0.960 229 K CB -1.791 30.727 32.500 0.029 0.000 1.290 229 K HN 0.543 nan 8.250 nan 0.000 0.454 230 A N 0.864 123.678 122.820 -0.010 0.000 2.279 230 A HA 0.616 4.936 4.320 -0.000 0.000 0.303 230 A C -0.110 177.448 177.584 -0.043 0.000 1.108 230 A CA -0.561 51.450 52.037 -0.042 0.000 0.830 230 A CB 0.230 19.160 19.000 -0.117 0.000 1.106 230 A HN 0.297 nan 8.150 nan 0.000 0.493 231 Y N -0.387 119.865 120.300 -0.080 0.000 2.453 231 Y HA 0.641 5.190 4.550 -0.001 0.000 0.326 231 Y C -0.207 175.577 175.900 -0.194 0.000 1.186 231 Y CA -1.721 56.238 58.100 -0.234 0.000 1.200 231 Y CB 0.763 39.031 38.460 -0.321 0.000 1.247 231 Y HN 0.525 nan 8.280 nan 0.000 0.482 232 D N 1.186 121.526 120.400 -0.100 0.000 2.277 232 D HA 0.192 4.831 4.640 -0.000 0.000 0.249 232 D C 0.412 176.688 176.300 -0.039 0.000 1.134 232 D CA -0.263 53.666 54.000 -0.118 0.000 0.863 232 D CB 1.316 42.090 40.800 -0.042 0.000 1.143 232 D HN 0.643 nan 8.370 nan 0.000 0.458 233 R N 1.155 121.577 120.500 -0.130 0.000 2.193 233 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 233 R C 0.838 177.082 176.300 -0.094 0.000 1.055 233 R CA 0.295 56.378 56.100 -0.028 0.000 0.995 233 R CB -0.258 29.993 30.300 -0.082 0.000 0.893 233 R HN 0.476 nan 8.270 nan 0.000 0.459 234 S N -0.254 115.337 115.700 -0.182 0.000 2.730 234 S HA 0.335 4.804 4.470 -0.000 0.000 0.284 234 S C -1.926 172.485 174.600 -0.315 0.000 1.153 234 S CA -1.363 56.649 58.200 -0.313 0.000 0.995 234 S CB 1.660 64.671 63.200 -0.316 0.000 1.058 234 S HN -0.087 nan 8.310 nan 0.000 0.552 235 P HA 0.109 nan 4.420 nan 0.000 0.242 235 P C 0.268 177.538 177.300 -0.049 0.000 1.197 235 P CA 0.206 63.138 63.100 -0.281 0.000 0.765 235 P CB -1.293 30.232 31.700 -0.291 0.000 0.936 236 C N -0.813 118.521 119.300 0.057 0.000 1.143 236 C HA -0.076 4.384 4.460 -0.000 0.000 0.182 236 C C 2.095 177.258 174.990 0.288 0.000 0.512 236 C CA -0.198 58.968 59.018 0.246 0.000 2.768 236 C CB -1.884 25.952 27.740 0.161 0.000 2.407 236 C HN 0.513 nan 8.230 nan 0.000 0.669 237 G N 4.090 113.053 108.800 0.272 0.000 2.394 237 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.215 237 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.215 237 G C 1.443 176.265 174.900 -0.129 0.000 1.165 237 G CA 1.799 46.919 45.100 0.033 0.000 0.784 237 G HN 1.660 nan 8.290 nan 0.000 0.535 238 T N -1.392 113.051 114.554 -0.184 0.000 2.951 238 T HA 0.128 4.478 4.350 -0.000 0.000 0.268 238 T C 2.387 176.637 174.700 -0.749 0.000 1.073 238 T CA 1.431 63.329 62.100 -0.336 0.000 1.134 238 T CB -0.220 68.518 68.868 -0.217 0.000 0.884 238 T HN 0.205 nan 8.240 nan 0.000 0.479 239 G N 1.104 109.410 108.800 -0.824 0.000 2.408 239 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.215 239 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.215 239 G C 1.634 176.236 174.900 -0.497 0.000 1.156 239 G CA 1.048 45.359 45.100 -1.315 0.000 0.793 239 G HN 0.520 nan 8.290 nan 0.000 0.535 240 T N 0.882 115.325 114.554 -0.185 0.000 2.942 240 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 240 T C 2.782 177.390 174.700 -0.152 0.000 1.062 240 T CA 1.207 63.306 62.100 -0.001 0.000 1.139 240 T CB -0.077 68.896 68.868 0.175 0.000 0.883 240 T HN 0.213 nan 8.240 nan 0.000 0.468 241 S N 1.398 116.956 115.700 -0.237 0.000 2.368 241 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 241 S C 2.558 176.974 174.600 -0.306 0.000 1.029 241 S CA 0.919 58.969 58.200 -0.251 0.000 0.988 241 S CB -0.419 62.624 63.200 -0.262 0.000 0.838 241 S HN 0.587 nan 8.310 nan 0.000 0.462 242 A N 1.626 124.205 122.820 -0.403 0.000 1.902 242 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 242 A C 1.985 179.387 177.584 -0.304 0.000 1.181 242 A CA 1.969 53.800 52.037 -0.344 0.000 0.623 242 A CB -0.506 18.244 19.000 -0.417 0.000 0.818 242 A HN 0.378 nan 8.150 nan 0.000 0.443 243 K N 0.232 120.426 120.400 -0.343 0.000 2.057 243 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 243 K C 1.709 178.002 176.600 -0.512 0.000 1.049 243 K CA 1.394 57.402 56.287 -0.466 0.000 0.931 243 K CB -0.600 31.585 32.500 -0.525 0.000 0.714 243 K HN 0.459 nan 8.250 nan 0.000 0.440 244 L N -0.013 120.934 121.223 -0.461 0.000 2.083 244 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 244 L C 2.448 179.006 176.870 -0.519 0.000 1.083 244 L CA 1.272 55.810 54.840 -0.504 0.000 0.752 244 L CB -0.663 41.187 42.059 -0.349 0.000 0.899 244 L HN 0.297 nan 8.230 nan 0.000 0.433 245 A N -0.910 121.677 122.820 -0.389 0.000 1.933 245 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 245 A C 2.383 179.826 177.584 -0.236 0.000 1.175 245 A CA 1.763 53.622 52.037 -0.296 0.000 0.628 245 A CB -0.973 17.939 19.000 -0.146 0.000 0.814 245 A HN 0.532 nan 8.150 nan 0.000 0.444 246 C N -0.897 118.253 119.300 -0.250 0.000 2.476 246 C HA 0.035 4.494 4.460 -0.000 0.000 0.278 246 C C 2.610 177.461 174.990 -0.232 0.000 1.274 246 C CA 0.805 59.703 59.018 -0.200 0.000 1.713 246 C CB -1.482 26.124 27.740 -0.224 0.000 2.039 246 C HN 0.628 nan 8.230 nan 0.000 0.484 247 L N 1.391 122.402 121.223 -0.353 0.000 2.042 247 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 247 L C 2.897 179.629 176.870 -0.230 0.000 1.076 247 L CA 1.775 56.411 54.840 -0.340 0.000 0.749 247 L CB -0.828 40.900 42.059 -0.552 0.000 0.893 247 L HN 0.363 nan 8.230 nan 0.000 0.432 248 A N -0.096 122.523 122.820 -0.335 0.000 1.933 248 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 248 A C 2.510 180.106 177.584 0.020 0.000 1.175 248 A CA 1.729 53.589 52.037 -0.294 0.000 0.628 248 A CB -0.656 17.788 19.000 -0.926 0.000 0.814 248 A HN 0.416 nan 8.150 nan 0.000 0.444 249 A N -0.402 122.415 122.820 -0.004 0.000 1.969 249 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 249 A C 1.398 179.011 177.584 0.049 0.000 1.169 249 A CA 1.587 53.668 52.037 0.073 0.000 0.635 249 A CB -0.288 18.740 19.000 0.047 0.000 0.810 249 A HN 0.427 nan 8.150 nan 0.000 0.445 250 D N -0.963 119.439 120.400 0.003 0.000 2.328 250 D HA 0.268 4.907 4.640 -0.000 0.000 0.221 250 D C 1.195 177.509 176.300 0.024 0.000 1.072 250 D CA 0.863 54.865 54.000 0.004 0.000 0.850 250 D CB -0.037 40.747 40.800 -0.027 0.000 0.922 250 D HN 0.534 nan 8.370 nan 0.000 0.516 251 G N 1.945 110.777 108.800 0.055 0.000 2.198 251 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 251 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 251 G C 1.202 176.135 174.900 0.056 0.000 1.025 251 G CA 0.181 45.328 45.100 0.079 0.000 0.769 251 G HN 0.219 nan 8.290 nan 0.000 0.507 252 K N -1.438 118.973 120.400 0.018 0.000 2.361 252 K HA 0.326 4.646 4.320 -0.000 0.000 0.196 252 K C 0.654 177.283 176.600 0.048 0.000 1.039 252 K CA 0.324 56.622 56.287 0.018 0.000 1.001 252 K CB 0.508 32.984 32.500 -0.040 0.000 0.795 252 K HN 0.530 nan 8.250 nan 0.000 0.495 253 L N 0.621 121.874 121.223 0.051 0.000 2.455 253 L HA 0.388 4.728 4.340 -0.000 0.000 0.264 253 L C -1.310 175.664 176.870 0.173 0.000 0.968 253 L CA -0.629 54.278 54.840 0.111 0.000 0.827 253 L CB 1.656 43.758 42.059 0.071 0.000 1.317 253 L HN -0.139 nan 8.230 nan 0.000 0.407 254 L N 4.519 125.790 121.223 0.079 0.000 2.375 254 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 254 L C -2.069 174.580 176.870 -0.368 0.000 1.058 254 L CA -1.912 52.916 54.840 -0.019 0.000 0.803 254 L CB 1.089 43.141 42.059 -0.011 0.000 1.212 254 L HN 0.470 nan 8.230 nan 0.000 0.451 255 P HA 0.077 nan 4.420 nan 0.000 0.268 255 P C 0.635 177.612 177.300 -0.538 0.000 1.205 255 P CA 0.680 63.168 63.100 -1.021 0.000 0.771 255 P CB 0.805 32.118 31.700 -0.645 0.000 0.858 256 G N 1.025 109.516 108.800 -0.516 0.000 2.267 256 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 256 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 256 G C 0.099 174.897 174.900 -0.170 0.000 0.998 256 G CA -0.214 44.731 45.100 -0.258 0.000 0.620 256 G HN 0.524 nan 8.290 nan 0.000 0.529 257 Q N 1.515 121.209 119.800 -0.177 0.000 2.288 257 Q HA 0.436 4.776 4.340 -0.000 0.000 0.254 257 Q C -2.075 173.931 176.000 0.010 0.000 0.932 257 Q CA -1.803 53.966 55.803 -0.057 0.000 0.902 257 Q CB 1.386 30.114 28.738 -0.018 0.000 1.203 257 Q HN 0.425 nan 8.270 nan 0.000 0.415 258 P HA 0.161 nan 4.420 nan 0.000 0.278 258 P C -0.849 176.575 177.300 0.206 0.000 1.238 258 P CA -0.395 62.763 63.100 0.096 0.000 0.794 258 P CB 1.038 32.765 31.700 0.044 0.000 0.955 259 W N 5.188 126.499 121.300 0.018 0.000 2.647 259 W HA 0.338 4.998 4.660 -0.000 0.000 0.328 259 W C -1.183 175.367 176.519 0.052 0.000 1.018 259 W CA -0.800 56.565 57.345 0.034 0.000 1.245 259 W CB 1.643 31.127 29.460 0.039 0.000 1.356 259 W HN 0.365 nan 8.180 nan 0.000 0.443 260 R N 4.270 124.567 120.500 -0.340 0.000 2.202 260 R HA 0.143 4.483 4.340 -0.000 0.000 0.334 260 R C -0.342 175.750 176.300 -0.346 0.000 1.036 260 R CA -0.450 55.514 56.100 -0.228 0.000 0.878 260 R CB 1.458 31.653 30.300 -0.175 0.000 1.067 260 R HN 0.288 nan 8.270 nan 0.000 0.457 261 Q N 2.459 122.230 119.800 -0.048 0.000 2.325 261 Q HA 0.484 4.823 4.340 -0.000 0.000 0.262 261 Q C -1.336 174.669 176.000 0.009 0.000 0.968 261 Q CA -0.319 55.516 55.803 0.053 0.000 0.877 261 Q CB 1.928 30.859 28.738 0.322 0.000 1.253 261 Q HN 0.724 nan 8.270 nan 0.000 0.448 262 A N 2.909 125.713 122.820 -0.027 0.000 2.312 262 A HA 0.766 5.086 4.320 -0.000 0.000 0.328 262 A C -0.222 177.320 177.584 -0.071 0.000 1.158 262 A CA -0.220 51.784 52.037 -0.055 0.000 0.821 262 A CB 0.919 19.896 19.000 -0.037 0.000 1.170 262 A HN 0.898 nan 8.150 nan 0.000 0.490 263 S N 0.362 115.998 115.700 -0.106 0.000 2.713 263 S HA 0.338 4.808 4.470 -0.000 0.000 0.277 263 S C 1.028 175.596 174.600 -0.053 0.000 1.168 263 S CA 0.152 58.288 58.200 -0.106 0.000 0.994 263 S CB 0.934 64.047 63.200 -0.145 0.000 1.054 263 S HN 1.480 nan 8.310 nan 0.000 0.555 264 V N 0.646 120.545 119.914 -0.025 0.000 2.594 264 V HA -0.057 4.063 4.120 -0.000 0.000 0.253 264 V C 1.554 177.644 176.094 -0.007 0.000 1.069 264 V CA 2.106 64.411 62.300 0.008 0.000 1.082 264 V CB -0.959 30.918 31.823 0.089 0.000 0.680 264 V HN 0.761 nan 8.190 nan 0.000 0.469 265 I N -3.055 117.515 120.570 0.000 0.000 3.941 265 I HA 0.592 4.762 4.170 -0.000 0.000 0.335 265 I C 1.266 177.376 176.117 -0.011 0.000 1.402 265 I CA 0.625 61.927 61.300 0.004 0.000 1.112 265 I CB 0.201 38.224 38.000 0.038 0.000 1.043 265 I HN 0.244 nan 8.210 nan 0.000 0.395 266 G N 0.859 109.644 108.800 -0.025 0.000 2.213 266 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 266 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 266 G C 0.337 175.213 174.900 -0.040 0.000 0.992 266 G CA 0.099 45.184 45.100 -0.026 0.000 0.632 266 G HN 0.470 nan 8.290 nan 0.000 0.511 267 S N 0.661 116.321 115.700 -0.066 0.000 2.576 267 S HA 0.544 5.014 4.470 -0.000 0.000 0.272 267 S C 0.159 174.677 174.600 -0.137 0.000 1.352 267 S CA 0.208 58.351 58.200 -0.096 0.000 1.021 267 S CB 1.315 64.422 63.200 -0.156 0.000 0.887 267 S HN 0.561 nan 8.310 nan 0.000 0.542 268 Q N 0.305 120.043 119.800 -0.103 0.000 2.359 268 Q HA 0.542 4.881 4.340 -0.000 0.000 0.274 268 Q C -1.472 174.596 176.000 0.113 0.000 1.074 268 Q CA -0.297 55.477 55.803 -0.049 0.000 0.810 268 Q CB 2.159 30.902 28.738 0.009 0.000 1.342 268 Q HN 0.632 nan 8.270 nan 0.000 0.427 269 F N 0.489 120.458 119.950 0.031 0.000 2.577 269 F HA 0.394 4.921 4.527 -0.001 0.000 0.318 269 F C 0.105 175.934 175.800 0.048 0.000 1.065 269 F CA -0.885 57.140 58.000 0.041 0.000 0.929 269 F CB 2.242 41.276 39.000 0.056 0.000 1.237 269 F HN 0.441 nan 8.300 nan 0.000 0.468 270 E N 1.531 121.864 120.200 0.223 0.000 2.158 270 E HA 0.490 4.840 4.350 -0.000 0.000 0.271 270 E C -0.797 175.886 176.600 0.139 0.000 0.911 270 E CA -0.485 56.001 56.400 0.143 0.000 0.767 270 E CB 1.825 31.567 29.700 0.070 0.000 1.120 270 E HN 0.791 nan 8.360 nan 0.000 0.405 271 G N 3.521 112.449 108.800 0.213 0.000 2.441 271 G HA2 0.607 4.567 3.960 -0.000 0.000 0.334 271 G HA3 0.607 4.567 3.960 -0.000 0.000 0.334 271 G C -0.873 174.114 174.900 0.146 0.000 1.161 271 G CA -0.510 44.698 45.100 0.180 0.000 0.935 271 G HN 0.522 nan 8.290 nan 0.000 0.488 272 R N -0.519 120.030 120.500 0.083 0.000 2.690 272 R HA 0.497 4.837 4.340 -0.000 0.000 0.269 272 R C -1.997 174.330 176.300 0.045 0.000 1.037 272 R CA -0.824 55.297 56.100 0.036 0.000 0.877 272 R CB 1.979 32.270 30.300 -0.015 0.000 1.255 272 R HN 0.823 nan 8.270 nan 0.000 0.467 273 Y N -0.808 119.404 120.300 -0.147 0.000 2.638 273 Y HA 0.675 5.225 4.550 0.000 0.000 0.335 273 Y C -1.644 174.093 175.900 -0.272 0.000 1.155 273 Y CA -0.898 57.076 58.100 -0.211 0.000 1.046 273 Y CB 1.802 40.092 38.460 -0.283 0.000 1.303 273 Y HN 0.417 nan 8.280 nan 0.000 0.460 274 E N 0.930 121.046 120.200 -0.140 0.000 2.416 274 E HA 0.258 4.607 4.350 -0.000 0.000 0.273 274 E C -1.873 174.701 176.600 -0.044 0.000 0.935 274 E CA -0.738 55.524 56.400 -0.230 0.000 0.784 274 E CB 1.938 31.584 29.700 -0.091 0.000 1.301 274 E HN 0.821 nan 8.360 nan 0.000 0.454 275 W N 1.186 122.581 121.300 0.159 0.000 2.251 275 W HA 0.295 4.956 4.660 0.000 0.000 0.329 275 W C 0.796 177.368 176.519 0.088 0.000 1.234 275 W CA -0.588 56.844 57.345 0.144 0.000 1.228 275 W CB 0.520 30.046 29.460 0.109 0.000 1.135 275 W HN 0.157 nan 8.180 nan 0.000 0.576 276 L N 5.257 126.688 121.223 0.347 0.000 2.534 276 L HA -0.097 4.243 4.340 -0.000 0.000 0.271 276 L C 0.112 177.086 176.870 0.173 0.000 1.178 276 L CA 0.783 55.743 54.840 0.201 0.000 0.907 276 L CB 0.172 42.328 42.059 0.163 0.000 1.164 276 L HN 0.669 nan 8.230 nan 0.000 0.482 277 D N 3.856 124.331 120.400 0.126 0.000 2.811 277 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 277 D C 1.106 177.471 176.300 0.109 0.000 1.157 277 D CA 1.183 55.239 54.000 0.094 0.000 0.716 277 D CB -1.236 39.602 40.800 0.063 0.000 1.077 277 D HN 1.098 nan 8.370 nan 0.000 0.428 278 G N -0.072 108.833 108.800 0.175 0.000 2.203 278 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.263 278 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.263 278 G C 0.121 175.103 174.900 0.136 0.000 1.012 278 G CA 0.649 45.869 45.100 0.200 0.000 0.749 278 G HN 0.528 nan 8.290 nan 0.000 0.512 279 Q N 1.051 120.915 119.800 0.105 0.000 2.421 279 Q HA 0.325 4.665 4.340 -0.000 0.000 0.242 279 Q C -2.217 173.556 176.000 -0.379 0.000 1.024 279 Q CA -1.824 53.932 55.803 -0.078 0.000 0.891 279 Q CB 1.687 30.402 28.738 -0.039 0.000 1.222 279 Q HN 0.336 nan 8.270 nan 0.000 0.483 280 P HA -0.017 nan 4.420 nan 0.000 0.271 280 P C 0.660 177.280 177.300 -1.135 0.000 1.216 280 P CA 0.662 62.766 63.100 -1.660 0.000 0.776 280 P CB 1.120 32.264 31.700 -0.926 0.000 0.881 281 G N 1.258 109.163 108.800 -1.492 0.000 2.217 281 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.246 281 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.246 281 G C 0.473 175.221 174.900 -0.253 0.000 0.990 281 G CA 0.063 44.817 45.100 -0.577 0.000 0.627 281 G HN 0.904 nan 8.290 nan 0.000 0.522 282 G N 0.316 108.989 108.800 -0.212 0.000 2.890 282 G HA2 0.777 4.737 3.960 -0.000 0.000 0.189 282 G HA3 0.777 4.737 3.960 -0.000 0.000 0.189 282 G C -2.126 172.917 174.900 0.239 0.000 1.342 282 G CA -0.295 44.821 45.100 0.027 0.000 1.026 282 G HN 0.321 nan 8.290 nan 0.000 0.579 283 P HA 0.233 nan 4.420 nan 0.000 0.270 283 P C -0.291 177.201 177.300 0.320 0.000 1.223 283 P CA 0.143 63.402 63.100 0.265 0.000 0.785 283 P CB 0.985 32.802 31.700 0.195 0.000 0.923 284 I N -2.177 118.511 120.570 0.195 0.000 2.982 284 I HA 0.563 4.733 4.170 -0.000 0.000 0.312 284 I C -0.647 175.523 176.117 0.088 0.000 1.041 284 I CA -1.450 59.911 61.300 0.101 0.000 1.053 284 I CB 2.029 39.886 38.000 -0.239 0.000 1.248 284 I HN -0.086 nan 8.210 nan 0.000 0.471 285 V N 4.241 124.206 119.914 0.086 0.000 2.275 285 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 285 V C -2.196 173.921 176.094 0.039 0.000 1.028 285 V CA -1.330 61.007 62.300 0.061 0.000 0.810 285 V CB 0.768 32.630 31.823 0.065 0.000 1.043 285 V HN 0.659 nan 8.190 nan 0.000 0.453 286 P HA 0.356 nan 4.420 nan 0.000 0.284 286 P C -0.468 176.818 177.300 -0.024 0.000 1.253 286 P CA -0.183 62.912 63.100 -0.009 0.000 0.800 286 P CB 1.580 33.238 31.700 -0.070 0.000 0.961 287 T N 4.019 118.563 114.554 -0.017 0.000 2.812 287 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 287 T C -0.106 174.569 174.700 -0.043 0.000 0.990 287 T CA -0.342 61.739 62.100 -0.032 0.000 0.960 287 T CB 0.406 69.264 68.868 -0.017 0.000 0.948 287 T HN 0.203 nan 8.240 nan 0.000 0.438 288 I N 3.239 123.752 120.570 -0.095 0.000 2.378 288 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 288 I C 0.244 176.235 176.117 -0.210 0.000 0.992 288 I CA -0.790 60.415 61.300 -0.158 0.000 1.154 288 I CB 1.700 39.540 38.000 -0.267 0.000 1.315 288 I HN 0.491 nan 8.210 nan 0.000 0.448 289 R N 3.817 124.220 120.500 -0.163 0.000 2.445 289 R HA 0.762 5.102 4.340 -0.000 0.000 0.308 289 R C -0.467 175.740 176.300 -0.155 0.000 0.961 289 R CA -0.399 55.631 56.100 -0.117 0.000 0.862 289 R CB 1.963 32.253 30.300 -0.017 0.000 1.144 289 R HN 0.912 nan 8.270 nan 0.000 0.447 290 G N 2.243 110.953 108.800 -0.150 0.000 2.645 290 G HA2 0.386 4.346 3.960 -0.000 0.000 0.292 290 G HA3 0.386 4.346 3.960 -0.000 0.000 0.292 290 G C -1.828 173.098 174.900 0.044 0.000 1.415 290 G CA -0.805 44.308 45.100 0.022 0.000 0.785 290 G HN 0.524 nan 8.290 nan 0.000 0.483 291 R N -0.426 120.133 120.500 0.098 0.000 2.575 291 R HA 0.718 5.057 4.340 -0.000 0.000 0.293 291 R C -0.709 175.523 176.300 -0.114 0.000 0.983 291 R CA -0.473 55.604 56.100 -0.038 0.000 0.887 291 R CB 1.775 32.033 30.300 -0.069 0.000 1.184 291 R HN 0.895 nan 8.270 nan 0.000 0.445 292 A N 3.239 125.923 122.820 -0.227 0.000 2.354 292 A HA 0.601 4.921 4.320 -0.000 0.000 0.321 292 A C -1.306 175.960 177.584 -0.530 0.000 1.125 292 A CA -0.650 51.216 52.037 -0.285 0.000 0.799 292 A CB 1.244 20.165 19.000 -0.131 0.000 1.293 292 A HN 0.813 nan 8.150 nan 0.000 0.452 293 H N 0.386 119.254 119.070 -0.337 0.000 2.609 293 H HA 0.341 4.896 4.556 -0.001 0.000 0.344 293 H C -0.828 174.381 175.328 -0.198 0.000 1.040 293 H CA -0.483 55.414 56.048 -0.250 0.000 1.216 293 H CB 1.689 31.289 29.762 -0.270 0.000 1.529 293 H HN 0.393 nan 8.280 nan 0.000 0.519 294 V N 3.052 122.932 119.914 -0.057 0.000 2.655 294 V HA -0.052 4.068 4.120 -0.000 0.000 0.300 294 V C 1.166 177.229 176.094 -0.051 0.000 1.044 294 V CA 0.753 62.966 62.300 -0.145 0.000 1.095 294 V CB 1.197 32.744 31.823 -0.459 0.000 0.952 294 V HN 0.934 nan 8.190 nan 0.000 0.485 295 S N 1.865 117.558 115.700 -0.011 0.000 2.666 295 S HA 0.710 5.180 4.470 -0.000 0.000 0.239 295 S C 0.145 174.750 174.600 0.008 0.000 1.031 295 S CA 0.280 58.508 58.200 0.046 0.000 1.015 295 S CB 0.721 64.009 63.200 0.146 0.000 0.981 295 S HN 1.512 nan 8.310 nan 0.000 0.547 296 A N 0.678 123.482 122.820 -0.026 0.000 2.571 296 A HA 0.638 4.957 4.320 -0.000 0.000 0.296 296 A C -1.872 175.703 177.584 -0.016 0.000 1.005 296 A CA -0.756 51.275 52.037 -0.011 0.000 0.682 296 A CB 0.718 19.723 19.000 0.009 0.000 1.292 296 A HN 0.210 nan 8.150 nan 0.000 0.420 297 E N -0.165 120.040 120.200 0.009 0.000 2.234 297 E HA 0.705 5.054 4.350 -0.000 0.000 0.266 297 E C -0.419 176.200 176.600 0.031 0.000 0.877 297 E CA -0.507 55.908 56.400 0.025 0.000 0.758 297 E CB 2.282 32.013 29.700 0.052 0.000 1.170 297 E HN 1.384 nan 8.360 nan 0.000 0.415 298 A N 1.800 124.641 122.820 0.035 0.000 2.599 298 A HA 0.704 5.024 4.320 -0.000 0.000 0.290 298 A C -1.134 176.478 177.584 0.046 0.000 1.101 298 A CA -0.706 51.353 52.037 0.037 0.000 0.674 298 A CB 2.100 21.121 19.000 0.035 0.000 1.277 298 A HN 0.391 nan 8.150 nan 0.000 0.419 299 T N 1.867 116.448 114.554 0.044 0.000 2.815 299 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 299 T C -0.373 174.359 174.700 0.054 0.000 1.000 299 T CA -0.201 61.931 62.100 0.054 0.000 0.958 299 T CB 0.342 69.235 68.868 0.043 0.000 0.944 299 T HN 0.470 nan 8.240 nan 0.000 0.442 300 L N 3.900 125.170 121.223 0.078 0.000 2.371 300 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 300 L C -0.298 176.601 176.870 0.049 0.000 1.124 300 L CA -0.703 54.177 54.840 0.067 0.000 0.816 300 L CB 0.532 42.654 42.059 0.104 0.000 1.129 300 L HN 0.396 nan 8.230 nan 0.000 0.448 301 L N 4.265 125.491 121.223 0.006 0.000 2.333 301 L HA 0.426 4.765 4.340 -0.000 0.000 0.280 301 L C -0.981 175.841 176.870 -0.081 0.000 1.004 301 L CA -0.673 54.153 54.840 -0.023 0.000 0.820 301 L CB 1.865 43.905 42.059 -0.032 0.000 1.247 301 L HN 0.343 nan 8.230 nan 0.000 0.416 302 L N 3.684 124.837 121.223 -0.116 0.000 2.337 302 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 302 L C 0.428 177.177 176.870 -0.202 0.000 1.018 302 L CA -0.256 54.432 54.840 -0.255 0.000 0.876 302 L CB 1.189 42.982 42.059 -0.443 0.000 1.236 302 L HN 0.627 nan 8.230 nan 0.000 0.436 303 A N 1.546 124.265 122.820 -0.169 0.000 2.388 303 A HA 0.316 4.636 4.320 -0.000 0.000 0.257 303 A C 0.933 178.453 177.584 -0.107 0.000 1.095 303 A CA -0.295 51.683 52.037 -0.099 0.000 0.791 303 A CB 0.218 19.177 19.000 -0.067 0.000 1.029 303 A HN 0.754 nan 8.150 nan 0.000 0.489 304 D N 0.429 120.814 120.400 -0.025 0.000 2.149 304 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 304 D C 1.046 177.331 176.300 -0.025 0.000 0.990 304 D CA 2.073 56.071 54.000 -0.003 0.000 0.839 304 D CB 0.115 40.942 40.800 0.045 0.000 0.948 304 D HN 0.739 nan 8.370 nan 0.000 0.460 305 D N -0.506 119.876 120.400 -0.031 0.000 2.342 305 D HA -0.059 4.581 4.640 -0.000 0.000 0.221 305 D C -0.199 176.050 176.300 -0.085 0.000 1.101 305 D CA -0.133 53.840 54.000 -0.045 0.000 0.837 305 D CB -0.184 40.599 40.800 -0.028 0.000 0.938 305 D HN -0.001 nan 8.370 nan 0.000 0.508 306 D N 2.259 122.589 120.400 -0.118 0.000 2.365 306 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 306 D C -1.219 174.960 176.300 -0.201 0.000 1.190 306 D CA -2.082 51.827 54.000 -0.151 0.000 0.867 306 D CB 1.786 42.492 40.800 -0.158 0.000 1.050 306 D HN -0.048 nan 8.370 nan 0.000 0.491 307 P HA -0.083 nan 4.420 nan 0.000 0.225 307 P C 0.636 177.728 177.300 -0.347 0.000 1.148 307 P CA 0.697 63.584 63.100 -0.355 0.000 0.779 307 P CB 0.011 31.390 31.700 -0.535 0.000 0.780 308 F N -0.907 118.980 119.950 -0.104 0.000 2.772 308 F HA 0.408 4.935 4.527 -0.000 0.000 0.302 308 F C 2.071 177.734 175.800 -0.229 0.000 1.136 308 F CA -0.645 57.288 58.000 -0.110 0.000 1.322 308 F CB 0.090 39.047 39.000 -0.072 0.000 0.967 308 F HN -0.118 nan 8.300 nan 0.000 0.513 309 A N -0.289 122.359 122.820 -0.286 0.000 1.972 309 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 309 A C 1.037 178.095 177.584 -0.877 0.000 1.169 309 A CA 0.987 52.609 52.037 -0.691 0.000 0.635 309 A CB -0.667 17.693 19.000 -1.067 0.000 0.810 309 A HN 0.682 nan 8.150 nan 0.000 0.446 310 W N 0.010 121.270 121.300 -0.067 0.000 3.086 310 W HA 0.477 5.136 4.660 -0.000 0.000 0.436 310 W C 1.116 177.615 176.519 -0.033 0.000 0.939 310 W CA 0.097 57.370 57.345 -0.121 0.000 2.108 310 W CB -0.298 29.067 29.460 -0.158 0.000 1.093 310 W HN 0.607 nan 8.180 nan 0.000 0.783 311 G N 1.364 110.214 108.800 0.083 0.000 2.860 311 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.553 311 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.553 311 G C -0.577 174.358 174.900 0.058 0.000 1.439 311 G CA -0.888 44.242 45.100 0.050 0.000 0.879 311 G HN 0.160 nan 8.290 nan 0.000 0.545 312 I N 1.256 121.731 120.570 -0.159 0.000 2.256 312 I HA 0.254 4.423 4.170 -0.000 0.000 0.294 312 I C 0.707 176.774 176.117 -0.083 0.000 1.127 312 I CA -0.352 60.773 61.300 -0.292 0.000 1.247 312 I CB 0.452 38.094 38.000 -0.597 0.000 1.460 312 I HN 0.285 nan 8.210 nan 0.000 0.511 313 R N 6.020 126.537 120.500 0.029 0.000 2.220 313 R HA 0.363 4.703 4.340 -0.000 0.000 0.340 313 R C 0.002 176.319 176.300 0.028 0.000 1.076 313 R CA -0.370 55.749 56.100 0.031 0.000 0.920 313 R CB 0.462 30.797 30.300 0.058 0.000 1.062 313 R HN 0.491 nan 8.270 nan 0.000 0.469 1002 S N 0.000 115.707 115.700 0.012 0.000 2.498 1002 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1002 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1002 S CB 0.000 63.205 63.200 0.009 0.000 0.593 1002 S HN 0.000 nan 8.310 nan 0.000 0.517