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 3it3_1_A DATA FIRST_RESID 6 DATA SEQUENCE SKLIFVSMIT RHGDRAPFAN IENANYSWGT ELSELTPIGM NQEYNLGLQL DATA SEQUENCE RKRYIDKFGL LPEHYVDQSI YVLSSHTNRT VVSAQSLLMG LYPAGTGPLI DATA SEQUENCE GDGDPAIKDR FQPIPIMTLS ADSRLIQFPY EQYLAVLKKY VYNSPEWQNK DATA SEQUENCE TKEAAPNFAK WQQILGNRIS GLNDVITVGD VLIVAQAHGK PLPKGLSQED DATA SEQUENCE ADQIIALTDW GLAQQFKSQK VSYIMGGKLT NRMIEDLNNA VNGKSKYKMT DATA SEQUENCE YYSGHALTLL EVMGTLGVPL DTAPGYASNL EMELYKDGDI YTVKLRYNGK DATA SEQUENCE YVKLPIMDKN NSCSLDALNK YMQSINEKFQ KHHHHHH 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.711 174.600 0.186 0.000 1.055 6 S CA 0.000 58.252 58.200 0.086 0.000 1.107 6 S CB 0.000 63.231 63.200 0.052 0.000 0.593 7 K N 1.144 121.667 120.400 0.204 0.000 2.316 7 K HA 0.904 5.189 4.320 -0.058 0.000 0.251 7 K C -0.572 176.136 176.600 0.179 0.000 0.934 7 K CA -0.791 55.627 56.287 0.219 0.000 0.802 7 K CB 1.474 34.052 32.500 0.131 0.000 1.171 7 K HN 1.669 nan 8.250 nan 0.000 0.426 8 L N 3.188 124.449 121.223 0.063 0.000 2.462 8 L HA 0.352 4.657 4.340 -0.058 0.000 0.272 8 L C 0.929 177.714 176.870 -0.141 0.000 1.166 8 L CA 0.129 54.746 54.840 -0.372 0.000 0.880 8 L CB 0.118 41.837 42.059 -0.567 0.000 1.142 8 L HN 0.815 nan 8.230 nan 0.000 0.473 9 I N 2.008 122.511 120.570 -0.112 0.000 4.288 9 I HA 0.469 4.604 4.170 -0.058 0.000 0.331 9 I C -0.223 175.970 176.117 0.127 0.000 1.322 9 I CA -0.292 61.031 61.300 0.040 0.000 1.149 9 I CB 0.351 38.417 38.000 0.111 0.000 1.112 9 I HN 0.449 nan 8.210 nan 0.000 0.403 10 F N 0.913 120.777 119.950 -0.145 0.000 2.708 10 F HA 0.706 5.201 4.527 -0.054 0.000 0.309 10 F C -1.977 173.709 175.800 -0.191 0.000 1.120 10 F CA -0.786 57.145 58.000 -0.116 0.000 0.978 10 F CB 1.806 40.780 39.000 -0.044 0.000 1.283 10 F HN -0.309 nan 8.300 nan 0.000 0.439 11 V N 3.481 122.716 119.914 -1.132 0.000 2.760 11 V HA 0.594 4.679 4.120 -0.058 0.000 0.309 11 V C -0.831 174.686 176.094 -0.961 0.000 1.077 11 V CA -0.778 61.021 62.300 -0.835 0.000 0.910 11 V CB 1.888 33.209 31.823 -0.837 0.000 1.008 11 V HN 0.792 nan 8.190 nan 0.000 0.424 12 S N 5.135 120.630 115.700 -0.342 0.000 2.454 12 S HA 0.822 5.257 4.470 -0.058 0.000 0.306 12 S C -0.698 173.905 174.600 0.004 0.000 1.100 12 S CA -0.515 57.650 58.200 -0.058 0.000 1.087 12 S CB 0.920 64.288 63.200 0.280 0.000 1.019 12 S HN 0.751 nan 8.310 nan 0.000 0.480 13 M N 5.581 125.216 119.600 0.059 0.000 2.457 13 M HA 0.617 5.062 4.480 -0.058 0.000 0.300 13 M C -1.968 174.490 176.300 0.264 0.000 1.141 13 M CA -0.634 54.709 55.300 0.071 0.000 0.901 13 M CB 1.383 33.915 32.600 -0.114 0.000 1.687 13 M HN 0.614 nan 8.290 nan 0.000 0.449 14 I N 2.835 123.534 120.570 0.215 0.000 2.474 14 I HA 0.510 4.646 4.170 -0.058 0.000 0.294 14 I C -0.206 176.021 176.117 0.184 0.000 1.005 14 I CA -0.635 60.819 61.300 0.257 0.000 1.113 14 I CB 2.447 40.555 38.000 0.181 0.000 1.289 14 I HN 0.730 nan 8.210 nan 0.000 0.436 15 T N 2.333 117.035 114.554 0.248 0.000 2.912 15 T HA 0.541 4.856 4.350 -0.058 0.000 0.288 15 T C -0.393 174.345 174.700 0.064 0.000 1.030 15 T CA -0.950 61.229 62.100 0.132 0.000 1.020 15 T CB 2.077 71.045 68.868 0.166 0.000 1.056 15 T HN 0.593 nan 8.240 nan 0.000 0.480 16 R N 1.003 121.497 120.500 -0.009 0.000 2.459 16 R HA 0.357 4.662 4.340 -0.058 0.000 0.281 16 R C 0.439 176.678 176.300 -0.102 0.000 1.050 16 R CA -0.542 55.489 56.100 -0.115 0.000 1.055 16 R CB 0.386 30.588 30.300 -0.163 0.000 1.045 16 R HN 0.993 nan 8.270 nan 0.000 0.495 17 H N 0.771 119.838 119.070 -0.006 0.000 2.767 17 H HA 0.310 4.831 4.556 -0.058 0.000 0.380 17 H C 0.499 175.861 175.328 0.056 0.000 1.409 17 H CA -0.115 55.929 56.048 -0.006 0.000 1.463 17 H CB 0.121 29.842 29.762 -0.068 0.000 1.514 17 H HN 0.702 nan 8.280 nan 0.000 0.619 18 G N -1.032 107.891 108.800 0.204 0.000 2.543 18 G HA2 0.077 4.002 3.960 -0.058 0.000 0.290 18 G HA3 0.077 4.002 3.960 -0.058 0.000 0.290 18 G C -0.525 174.206 174.900 -0.282 0.000 1.310 18 G CA -0.377 44.742 45.100 0.030 0.000 1.025 18 G HN 0.924 nan 8.290 nan 0.000 0.502 19 D N -0.004 119.940 120.400 -0.761 0.000 2.583 19 D HA 0.026 4.632 4.640 -0.058 0.000 0.232 19 D C 0.496 176.421 176.300 -0.626 0.000 1.128 19 D CA 0.613 53.823 54.000 -1.316 0.000 0.859 19 D CB 0.445 40.860 40.800 -0.641 0.000 1.169 19 D HN 0.499 nan 8.370 nan 0.000 0.481 20 R N 1.560 121.725 120.500 -0.558 0.000 2.888 20 R HA 0.750 5.055 4.340 -0.058 0.000 0.264 20 R C -0.693 175.378 176.300 -0.381 0.000 1.045 20 R CA -1.138 54.750 56.100 -0.354 0.000 0.962 20 R CB 0.878 30.966 30.300 -0.353 0.000 1.210 20 R HN 0.244 nan 8.270 nan 0.000 0.479 21 A N 1.415 123.958 122.820 -0.461 0.000 2.386 21 A HA 0.477 4.762 4.320 -0.058 0.000 0.246 21 A C -2.127 175.034 177.584 -0.705 0.000 1.089 21 A CA -1.275 50.343 52.037 -0.699 0.000 0.790 21 A CB -0.399 18.273 19.000 -0.546 0.000 1.042 21 A HN 0.619 nan 8.150 nan 0.000 0.497 22 P HA 0.303 nan 4.420 nan 0.000 0.275 22 P C 0.015 177.047 177.300 -0.447 0.000 1.266 22 P CA -0.154 62.648 63.100 -0.496 0.000 0.793 22 P CB 0.224 31.724 31.700 -0.332 0.000 1.074 23 F N -0.716 119.178 119.950 -0.094 0.000 2.530 23 F HA 0.284 4.776 4.527 -0.058 0.000 0.292 23 F C 1.454 177.249 175.800 -0.008 0.000 1.109 23 F CA 0.708 58.670 58.000 -0.064 0.000 1.450 23 F CB -0.266 38.677 39.000 -0.096 0.000 1.114 23 F HN 0.219 nan 8.300 nan 0.000 0.560 24 A N -0.467 122.474 122.820 0.201 0.000 2.346 24 A HA 0.619 4.904 4.320 -0.058 0.000 0.313 24 A C -0.646 177.054 177.584 0.194 0.000 1.140 24 A CA -0.754 51.390 52.037 0.178 0.000 0.826 24 A CB 0.810 19.913 19.000 0.171 0.000 1.332 24 A HN 0.030 nan 8.150 nan 0.000 0.457 25 N N 0.064 118.878 118.700 0.189 0.000 2.370 25 N HA 0.424 5.129 4.740 -0.058 0.000 0.303 25 N C -1.108 174.513 175.510 0.185 0.000 1.103 25 N CA -0.282 52.902 53.050 0.223 0.000 0.848 25 N CB 1.724 40.316 38.487 0.175 0.000 1.235 25 N HN 0.554 nan 8.380 nan 0.000 0.496 26 I N 1.851 122.549 120.570 0.214 0.000 2.396 26 I HA -0.003 4.132 4.170 -0.058 0.000 0.289 26 I C 1.710 177.870 176.117 0.072 0.000 1.056 26 I CA 0.057 61.444 61.300 0.144 0.000 1.365 26 I CB 0.718 38.823 38.000 0.175 0.000 1.407 26 I HN 0.456 nan 8.210 nan 0.000 0.509 27 E N 3.980 124.215 120.200 0.058 0.000 2.110 27 E HA -0.187 4.128 4.350 -0.058 0.000 0.193 27 E C 0.707 177.306 176.600 -0.001 0.000 0.988 27 E CA 1.113 57.533 56.400 0.033 0.000 0.804 27 E CB 0.049 29.773 29.700 0.038 0.000 0.745 27 E HN 0.583 nan 8.360 nan 0.000 0.458 28 N N -0.122 118.572 118.700 -0.009 0.000 2.268 28 N HA 0.147 4.852 4.740 -0.058 0.000 0.204 28 N C -0.591 174.859 175.510 -0.100 0.000 1.124 28 N CA 0.121 53.150 53.050 -0.036 0.000 0.838 28 N CB 0.969 39.450 38.487 -0.009 0.000 0.994 28 N HN 0.028 nan 8.380 nan 0.000 0.489 29 A N 0.103 122.828 122.820 -0.160 0.000 2.350 29 A HA 0.620 4.905 4.320 -0.058 0.000 0.318 29 A C -0.045 177.333 177.584 -0.343 0.000 1.132 29 A CA -0.659 51.160 52.037 -0.365 0.000 0.811 29 A CB 1.075 19.667 19.000 -0.678 0.000 1.313 29 A HN 0.080 nan 8.150 nan 0.000 0.454 30 N N 0.529 118.965 118.700 -0.439 0.000 2.599 30 N HA 0.196 4.901 4.740 -0.058 0.000 0.309 30 N C -1.514 173.811 175.510 -0.307 0.000 1.743 30 N CA 0.076 52.956 53.050 -0.283 0.000 0.918 30 N CB 0.284 38.658 38.487 -0.187 0.000 1.339 30 N HN 0.560 nan 8.380 nan 0.000 0.493 31 Y N 0.995 121.116 120.300 -0.298 0.000 2.497 31 Y HA 0.079 4.596 4.550 -0.055 0.000 0.334 31 Y C 1.235 176.672 175.900 -0.771 0.000 1.199 31 Y CA -0.119 57.608 58.100 -0.622 0.000 1.425 31 Y CB 0.668 38.571 38.460 -0.929 0.000 1.291 31 Y HN -0.067 nan 8.280 nan 0.000 0.562 32 S N 3.180 118.526 115.700 -0.590 0.000 2.552 32 S HA 0.301 4.736 4.470 -0.058 0.000 0.314 32 S C -0.181 174.105 174.600 -0.523 0.000 1.099 32 S CA -0.778 57.136 58.200 -0.478 0.000 1.070 32 S CB 0.217 63.286 63.200 -0.219 0.000 0.998 32 S HN 0.724 nan 8.310 nan 0.000 0.474 33 W N 3.272 124.535 121.300 -0.063 0.000 2.704 33 W HA 0.299 4.924 4.660 -0.058 0.000 0.266 33 W C 1.952 178.382 176.519 -0.149 0.000 1.266 33 W CA -0.106 57.142 57.345 -0.163 0.000 1.377 33 W CB 0.069 29.412 29.460 -0.195 0.000 1.082 33 W HN 0.985 nan 8.180 nan 0.000 0.608 34 G N 0.201 109.052 108.800 0.086 0.000 2.176 34 G HA2 -0.268 3.657 3.960 -0.058 0.000 0.253 34 G HA3 -0.268 3.657 3.960 -0.058 0.000 0.253 34 G C 0.159 175.080 174.900 0.035 0.000 0.979 34 G CA 0.674 45.799 45.100 0.041 0.000 0.641 34 G HN 0.258 nan 8.290 nan 0.000 0.530 35 T N -0.399 114.190 114.554 0.058 0.000 2.821 35 T HA 0.510 4.826 4.350 -0.058 0.000 0.306 35 T C -0.929 173.784 174.700 0.022 0.000 1.313 35 T CA -0.301 61.807 62.100 0.012 0.000 1.012 35 T CB 1.476 70.322 68.868 -0.035 0.000 1.298 35 T HN 0.135 nan 8.240 nan 0.000 0.502 36 E N 1.749 121.941 120.200 -0.014 0.000 2.404 36 E HA 0.224 4.540 4.350 -0.058 0.000 0.261 36 E C 0.168 176.730 176.600 -0.065 0.000 1.074 36 E CA -0.202 56.191 56.400 -0.012 0.000 0.917 36 E CB 0.375 30.062 29.700 -0.021 0.000 0.965 36 E HN 0.547 nan 8.360 nan 0.000 0.433 37 L N 1.946 123.142 121.223 -0.045 0.000 2.559 37 L HA -0.194 4.111 4.340 -0.058 0.000 0.282 37 L C 1.370 178.101 176.870 -0.232 0.000 1.232 37 L CA 1.063 55.822 54.840 -0.134 0.000 0.885 37 L CB -0.267 41.768 42.059 -0.040 0.000 1.131 37 L HN 0.918 nan 8.230 nan 0.000 0.498 38 S N -0.021 115.406 115.700 -0.455 0.000 2.929 38 S HA -0.188 4.247 4.470 -0.058 0.000 0.271 38 S C 0.285 174.645 174.600 -0.399 0.000 1.295 38 S CA 1.112 58.939 58.200 -0.622 0.000 1.277 38 S CB -1.324 61.568 63.200 -0.514 0.000 1.557 38 S HN 0.743 nan 8.310 nan 0.000 0.666 39 E N 0.916 120.945 120.200 -0.286 0.000 2.349 39 E HA 0.502 4.818 4.350 -0.058 0.000 0.265 39 E C 0.256 176.710 176.600 -0.243 0.000 1.064 39 E CA -0.706 55.562 56.400 -0.219 0.000 0.886 39 E CB 0.863 30.478 29.700 -0.142 0.000 1.036 39 E HN 0.455 nan 8.360 nan 0.000 0.413 40 L N 2.311 123.408 121.223 -0.209 0.000 2.455 40 L HA 0.014 4.319 4.340 -0.058 0.000 0.272 40 L C 0.604 177.392 176.870 -0.137 0.000 1.174 40 L CA 0.470 55.198 54.840 -0.186 0.000 0.869 40 L CB 0.374 42.349 42.059 -0.140 0.000 1.130 40 L HN 0.566 nan 8.230 nan 0.000 0.474 41 T N 2.032 116.510 114.554 -0.127 0.000 2.847 41 T HA 0.425 4.740 4.350 -0.058 0.000 0.279 41 T C -1.841 172.834 174.700 -0.041 0.000 0.984 41 T CA -1.533 60.531 62.100 -0.060 0.000 0.988 41 T CB 0.903 69.785 68.868 0.023 0.000 1.040 41 T HN 0.475 nan 8.240 nan 0.000 0.528 42 P HA -0.004 nan 4.420 nan 0.000 0.216 42 P C 1.612 178.900 177.300 -0.020 0.000 1.150 42 P CA 0.907 63.995 63.100 -0.019 0.000 0.837 42 P CB -0.123 31.573 31.700 -0.006 0.000 0.786 43 I N -0.911 119.651 120.570 -0.014 0.000 2.208 43 I HA -0.201 3.935 4.170 -0.058 0.000 0.245 43 I C 2.453 178.531 176.117 -0.063 0.000 1.097 43 I CA 1.848 63.120 61.300 -0.045 0.000 1.363 43 I CB -1.113 36.829 38.000 -0.097 0.000 1.051 43 I HN 0.025 nan 8.210 nan 0.000 0.413 44 G N 0.433 109.175 108.800 -0.097 0.000 2.422 44 G HA2 -0.229 3.696 3.960 -0.058 0.000 0.218 44 G HA3 -0.229 3.696 3.960 -0.058 0.000 0.218 44 G C 1.720 176.594 174.900 -0.042 0.000 1.146 44 G CA 0.476 45.506 45.100 -0.116 0.000 0.769 44 G HN 0.225 nan 8.290 nan 0.000 0.547 45 M N 0.456 120.037 119.600 -0.032 0.000 2.080 45 M HA -0.094 4.351 4.480 -0.058 0.000 0.260 45 M C 2.442 178.771 176.300 0.048 0.000 1.068 45 M CA 1.358 56.657 55.300 -0.001 0.000 1.109 45 M CB -0.459 32.124 32.600 -0.027 0.000 1.342 45 M HN 0.291 nan 8.290 nan 0.000 0.405 46 N N 0.272 118.995 118.700 0.038 0.000 2.120 46 N HA -0.201 4.504 4.740 -0.058 0.000 0.188 46 N C 1.647 177.222 175.510 0.108 0.000 1.024 46 N CA 1.487 54.597 53.050 0.101 0.000 0.852 46 N CB 0.013 38.532 38.487 0.053 0.000 1.003 46 N HN 0.517 nan 8.380 nan 0.000 0.424 47 Q N 0.109 119.935 119.800 0.043 0.000 2.084 47 Q HA -0.103 4.202 4.340 -0.058 0.000 0.202 47 Q C 1.776 177.790 176.000 0.024 0.000 0.978 47 Q CA 1.121 56.938 55.803 0.023 0.000 0.844 47 Q CB 0.065 28.810 28.738 0.011 0.000 0.898 47 Q HN 0.375 nan 8.270 nan 0.000 0.426 48 E N -0.098 120.130 120.200 0.046 0.000 2.072 48 E HA -0.173 4.142 4.350 -0.058 0.000 0.190 48 E C 1.783 178.420 176.600 0.061 0.000 0.982 48 E CA 0.779 57.206 56.400 0.046 0.000 0.803 48 E CB -0.289 29.449 29.700 0.065 0.000 0.755 48 E HN 0.415 nan 8.360 nan 0.000 0.453 49 Y N 2.782 123.072 120.300 -0.016 0.000 2.128 49 Y HA -0.199 4.325 4.550 -0.043 0.000 0.284 49 Y C 1.853 177.735 175.900 -0.031 0.000 1.154 49 Y CA 1.664 59.754 58.100 -0.016 0.000 1.149 49 Y CB -0.354 38.100 38.460 -0.010 0.000 0.976 49 Y HN -0.024 nan 8.280 nan 0.000 0.505 50 N N 0.443 119.023 118.700 -0.201 0.000 2.166 50 N HA -0.161 4.544 4.740 -0.058 0.000 0.186 50 N C 1.887 177.262 175.510 -0.224 0.000 1.019 50 N CA 1.394 54.273 53.050 -0.284 0.000 0.856 50 N CB -0.509 37.907 38.487 -0.119 0.000 0.993 50 N HN 0.435 nan 8.380 nan 0.000 0.426 51 L N 1.276 122.413 121.223 -0.145 0.000 2.046 51 L HA 0.002 4.307 4.340 -0.058 0.000 0.208 51 L C 2.118 178.890 176.870 -0.163 0.000 1.077 51 L CA 1.788 56.547 54.840 -0.135 0.000 0.747 51 L CB -1.177 40.822 42.059 -0.099 0.000 0.896 51 L HN 0.090 nan 8.230 nan 0.000 0.432 52 G N -0.217 108.482 108.800 -0.168 0.000 2.440 52 G HA2 -0.270 3.655 3.960 -0.058 0.000 0.218 52 G HA3 -0.270 3.655 3.960 -0.058 0.000 0.218 52 G C 1.617 176.383 174.900 -0.224 0.000 1.154 52 G CA 1.221 46.216 45.100 -0.174 0.000 0.767 52 G HN 0.460 nan 8.290 nan 0.000 0.552 53 L N -0.249 120.784 121.223 -0.317 0.000 2.083 53 L HA -0.143 4.163 4.340 -0.058 0.000 0.209 53 L C 3.163 179.901 176.870 -0.219 0.000 1.083 53 L CA 1.316 55.975 54.840 -0.300 0.000 0.752 53 L CB -0.470 41.357 42.059 -0.387 0.000 0.899 53 L HN 0.288 nan 8.230 nan 0.000 0.433 54 Q N -0.145 119.535 119.800 -0.201 0.000 2.084 54 Q HA -0.174 4.132 4.340 -0.058 0.000 0.202 54 Q C 2.344 178.242 176.000 -0.170 0.000 0.978 54 Q CA 1.296 56.996 55.803 -0.172 0.000 0.844 54 Q CB -0.137 28.508 28.738 -0.156 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.426 55 L N 0.082 121.217 121.223 -0.146 0.000 2.141 55 L HA -0.147 4.158 4.340 -0.058 0.000 0.209 55 L C 2.583 179.403 176.870 -0.084 0.000 1.094 55 L CA 0.939 55.729 54.840 -0.083 0.000 0.763 55 L CB -0.316 41.725 42.059 -0.029 0.000 0.908 55 L HN 0.171 nan 8.230 nan 0.000 0.437 56 R N 0.812 121.222 120.500 -0.150 0.000 2.073 56 R HA -0.175 4.131 4.340 -0.058 0.000 0.234 56 R C 2.253 178.465 176.300 -0.146 0.000 1.134 56 R CA 1.468 57.462 56.100 -0.177 0.000 0.952 56 R CB -0.009 30.150 30.300 -0.235 0.000 0.850 56 R HN 0.239 nan 8.270 nan 0.000 0.433 57 K N -0.242 120.064 120.400 -0.157 0.000 2.147 57 K HA -0.187 4.098 4.320 -0.058 0.000 0.205 57 K C 2.287 178.784 176.600 -0.171 0.000 1.049 57 K CA 1.517 57.714 56.287 -0.151 0.000 0.936 57 K CB -0.108 32.303 32.500 -0.149 0.000 0.722 57 K HN 0.185 nan 8.250 nan 0.000 0.446 58 R N -0.147 120.220 120.500 -0.222 0.000 2.052 58 R HA -0.068 4.237 4.340 -0.058 0.000 0.224 58 R C 1.582 177.764 176.300 -0.197 0.000 1.149 58 R CA 1.204 57.111 56.100 -0.323 0.000 0.962 58 R CB -0.051 29.910 30.300 -0.565 0.000 0.856 58 R HN 0.122 nan 8.270 nan 0.000 0.433 59 Y N -0.250 120.104 120.300 0.089 0.000 2.510 59 Y HA 0.183 4.702 4.550 -0.052 0.000 0.273 59 Y C 1.658 177.596 175.900 0.064 0.000 1.119 59 Y CA 0.262 58.432 58.100 0.118 0.000 1.286 59 Y CB 0.284 38.746 38.460 0.002 0.000 1.061 59 Y HN 0.080 nan 8.280 nan 0.000 0.542 60 I N -1.006 119.622 120.570 0.097 0.000 2.962 60 I HA -0.096 4.039 4.170 -0.058 0.000 0.246 60 I C 1.598 177.722 176.117 0.011 0.000 1.091 60 I CA 0.559 61.880 61.300 0.036 0.000 1.469 60 I CB -0.018 37.943 38.000 -0.067 0.000 1.324 60 I HN -0.078 nan 8.210 nan 0.000 0.461 61 D N 1.316 121.690 120.400 -0.043 0.000 2.097 61 D HA -0.184 4.421 4.640 -0.058 0.000 0.197 61 D C 1.970 178.225 176.300 -0.074 0.000 0.984 61 D CA 1.324 55.287 54.000 -0.061 0.000 0.826 61 D CB -0.117 40.630 40.800 -0.089 0.000 0.973 61 D HN 0.201 nan 8.370 nan 0.000 0.460 62 K N -0.320 120.004 120.400 -0.127 0.000 2.029 62 K HA -0.050 4.235 4.320 -0.058 0.000 0.205 62 K C 1.945 178.402 176.600 -0.239 0.000 1.042 62 K CA 0.702 56.838 56.287 -0.251 0.000 0.949 62 K CB -0.132 32.106 32.500 -0.436 0.000 0.740 62 K HN 0.007 nan 8.250 nan 0.000 0.442 63 F N 0.377 120.331 119.950 0.007 0.000 2.569 63 F HA 0.232 4.722 4.527 -0.061 0.000 0.295 63 F C 1.466 177.305 175.800 0.065 0.000 1.115 63 F CA 0.921 58.959 58.000 0.065 0.000 1.450 63 F CB 0.090 39.164 39.000 0.124 0.000 1.107 63 F HN 0.422 nan 8.300 nan 0.000 0.563 64 G N 1.005 109.932 108.800 0.211 0.000 2.203 64 G HA2 -0.344 3.581 3.960 -0.058 0.000 0.263 64 G HA3 -0.344 3.581 3.960 -0.058 0.000 0.263 64 G C 1.158 176.149 174.900 0.153 0.000 1.012 64 G CA 0.613 45.800 45.100 0.145 0.000 0.749 64 G HN 0.431 nan 8.290 nan 0.000 0.512 65 L N -0.797 120.541 121.223 0.191 0.000 2.017 65 L HA 0.344 4.649 4.340 -0.058 0.000 0.208 65 L C 1.423 178.355 176.870 0.103 0.000 1.073 65 L CA 1.753 56.665 54.840 0.120 0.000 0.745 65 L CB -0.107 41.998 42.059 0.075 0.000 0.894 65 L HN 0.392 nan 8.230 nan 0.000 0.432 66 L N 0.597 121.896 121.223 0.126 0.000 2.334 66 L HA 0.452 4.758 4.340 -0.058 0.000 0.272 66 L C -2.112 174.847 176.870 0.148 0.000 1.020 66 L CA -2.127 52.801 54.840 0.147 0.000 0.812 66 L CB 1.278 43.449 42.059 0.187 0.000 1.264 66 L HN -0.001 nan 8.230 nan 0.000 0.439 67 P HA 0.186 nan 4.420 nan 0.000 0.278 67 P C -0.336 177.094 177.300 0.217 0.000 1.266 67 P CA -0.460 62.739 63.100 0.166 0.000 0.807 67 P CB 0.996 32.784 31.700 0.148 0.000 1.094 68 E N -1.239 119.030 120.200 0.116 0.000 2.208 68 E HA -0.077 4.238 4.350 -0.058 0.000 0.193 68 E C 0.277 176.844 176.600 -0.055 0.000 0.988 68 E CA 0.867 57.240 56.400 -0.045 0.000 0.828 68 E CB -0.097 29.490 29.700 -0.188 0.000 0.763 68 E HN 0.501 nan 8.360 nan 0.000 0.478 69 H N -0.688 118.550 119.070 0.279 0.000 2.466 69 H HA 0.085 4.608 4.556 -0.055 0.000 0.338 69 H C -0.990 174.363 175.328 0.042 0.000 1.091 69 H CA -0.929 55.240 56.048 0.203 0.000 1.207 69 H CB 0.786 30.599 29.762 0.084 0.000 1.466 69 H HN 0.037 nan 8.280 nan 0.000 0.493 70 Y N 2.748 122.851 120.300 -0.327 0.000 2.620 70 Y HA 0.028 4.543 4.550 -0.058 0.000 0.330 70 Y C -0.384 175.357 175.900 -0.265 0.000 1.186 70 Y CA 0.014 57.683 58.100 -0.719 0.000 1.467 70 Y CB 0.360 38.264 38.460 -0.927 0.000 1.262 70 Y HN 0.298 nan 8.280 nan 0.000 0.550 71 V N 7.220 126.558 119.914 -0.961 0.000 2.383 71 V HA 0.112 4.197 4.120 -0.058 0.000 0.275 71 V C -0.267 175.225 176.094 -1.003 0.000 1.036 71 V CA -1.054 60.831 62.300 -0.692 0.000 0.889 71 V CB 1.053 32.658 31.823 -0.364 0.000 0.985 71 V HN 0.698 nan 8.190 nan 0.000 0.459 72 D N 4.440 124.545 120.400 -0.491 0.000 2.455 72 D HA 0.107 4.712 4.640 -0.058 0.000 0.241 72 D C 0.861 177.079 176.300 -0.137 0.000 1.138 72 D CA 0.505 54.375 54.000 -0.217 0.000 0.877 72 D CB 0.607 41.392 40.800 -0.025 0.000 1.187 72 D HN 0.678 nan 8.370 nan 0.000 0.451 73 Q N -0.141 119.690 119.800 0.052 0.000 2.465 73 Q HA -0.234 4.072 4.340 -0.058 0.000 0.248 73 Q C 0.985 177.084 176.000 0.164 0.000 0.819 73 Q CA 1.014 56.909 55.803 0.152 0.000 1.219 73 Q CB -1.850 26.892 28.738 0.008 0.000 1.472 73 Q HN 0.592 nan 8.270 nan 0.000 0.630 74 S N -0.788 114.955 115.700 0.071 0.000 2.478 74 S HA 0.224 4.660 4.470 -0.058 0.000 0.222 74 S C 0.759 175.575 174.600 0.361 0.000 1.008 74 S CA 0.114 58.388 58.200 0.123 0.000 0.928 74 S CB 0.428 63.561 63.200 -0.113 0.000 0.781 74 S HN 0.374 nan 8.310 nan 0.000 0.518 75 I N 1.234 122.056 120.570 0.421 0.000 2.498 75 I HA 0.395 4.531 4.170 -0.058 0.000 0.290 75 I C -1.444 174.726 176.117 0.089 0.000 1.032 75 I CA -1.047 60.414 61.300 0.269 0.000 1.073 75 I CB 1.960 40.124 38.000 0.273 0.000 1.251 75 I HN 0.149 nan 8.210 nan 0.000 0.426 76 Y N 7.126 127.166 120.300 -0.433 0.000 2.335 76 Y HA 0.606 5.121 4.550 -0.057 0.000 0.339 76 Y C -0.963 174.708 175.900 -0.381 0.000 0.987 76 Y CA -0.583 57.144 58.100 -0.621 0.000 1.140 76 Y CB 1.150 38.888 38.460 -1.203 0.000 1.173 76 Y HN 0.242 nan 8.280 nan 0.000 0.486 77 V N 8.236 127.656 119.914 -0.823 0.000 2.409 77 V HA 0.427 4.512 4.120 -0.058 0.000 0.291 77 V C -1.088 174.467 176.094 -0.900 0.000 1.020 77 V CA -0.813 61.052 62.300 -0.725 0.000 0.848 77 V CB 1.353 32.923 31.823 -0.421 0.000 0.990 77 V HN 0.653 nan 8.190 nan 0.000 0.430 78 L N 4.315 125.072 121.223 -0.776 0.000 2.381 78 L HA 0.799 5.105 4.340 -0.058 0.000 0.274 78 L C -0.250 176.452 176.870 -0.280 0.000 0.988 78 L CA 0.366 54.939 54.840 -0.444 0.000 0.824 78 L CB 2.106 44.070 42.059 -0.159 0.000 1.263 78 L HN 0.682 nan 8.230 nan 0.000 0.410 79 S N 2.057 117.641 115.700 -0.194 0.000 2.568 79 S HA 0.775 5.211 4.470 -0.058 0.000 0.302 79 S C -0.237 174.361 174.600 -0.003 0.000 1.082 79 S CA -0.166 57.955 58.200 -0.132 0.000 1.009 79 S CB 1.166 64.264 63.200 -0.170 0.000 1.069 79 S HN 0.923 nan 8.310 nan 0.000 0.500 80 S N 1.861 117.601 115.700 0.067 0.000 2.580 80 S HA 0.126 4.561 4.470 -0.058 0.000 0.266 80 S C 0.096 174.777 174.600 0.135 0.000 1.354 80 S CA -0.010 58.288 58.200 0.162 0.000 1.008 80 S CB -0.098 63.306 63.200 0.340 0.000 0.898 80 S HN 0.869 nan 8.310 nan 0.000 0.555 81 H N 1.163 120.278 119.070 0.075 0.000 2.966 81 H HA 0.358 4.880 4.556 -0.057 0.000 0.217 81 H C 0.319 175.682 175.328 0.058 0.000 1.906 81 H CA 0.518 56.594 56.048 0.046 0.000 1.351 81 H CB -0.792 28.990 29.762 0.033 0.000 1.722 81 H HN 0.819 nan 8.280 nan 0.000 0.562 82 T N -1.317 113.278 114.554 0.068 0.000 2.903 82 T HA 0.176 4.492 4.350 -0.058 0.000 0.299 82 T C 0.947 175.627 174.700 -0.033 0.000 1.093 82 T CA -1.093 61.045 62.100 0.063 0.000 1.002 82 T CB 1.447 70.408 68.868 0.155 0.000 1.127 82 T HN 0.218 nan 8.240 nan 0.000 0.488 83 N N 1.298 119.971 118.700 -0.045 0.000 2.120 83 N HA -0.112 4.594 4.740 -0.058 0.000 0.188 83 N C 2.145 177.597 175.510 -0.096 0.000 1.024 83 N CA 1.726 54.729 53.050 -0.078 0.000 0.852 83 N CB -0.450 37.994 38.487 -0.072 0.000 1.003 83 N HN 0.813 nan 8.380 nan 0.000 0.424 84 R N 0.484 120.908 120.500 -0.127 0.000 2.096 84 R HA -0.049 4.256 4.340 -0.058 0.000 0.235 84 R C 1.834 178.057 176.300 -0.129 0.000 1.127 84 R CA 1.858 57.842 56.100 -0.193 0.000 0.968 84 R CB -1.116 28.938 30.300 -0.410 0.000 0.861 84 R HN 0.278 nan 8.270 nan 0.000 0.440 85 T N -1.178 113.314 114.554 -0.103 0.000 2.942 85 T HA 0.053 4.368 4.350 -0.058 0.000 0.265 85 T C 2.089 176.739 174.700 -0.083 0.000 1.062 85 T CA 0.826 62.875 62.100 -0.085 0.000 1.139 85 T CB -0.292 68.500 68.868 -0.126 0.000 0.883 85 T HN 0.058 nan 8.240 nan 0.000 0.468 86 V N 1.444 121.304 119.914 -0.090 0.000 2.307 86 V HA -0.098 3.987 4.120 -0.058 0.000 0.245 86 V C 2.916 178.971 176.094 -0.066 0.000 1.045 86 V CA 1.260 63.501 62.300 -0.097 0.000 1.024 86 V CB -0.606 31.150 31.823 -0.111 0.000 0.651 86 V HN 0.369 nan 8.190 nan 0.000 0.449 87 V N -0.269 119.608 119.914 -0.060 0.000 2.490 87 V HA -0.217 3.869 4.120 -0.058 0.000 0.250 87 V C 2.547 178.635 176.094 -0.011 0.000 1.061 87 V CA 2.140 64.415 62.300 -0.042 0.000 1.064 87 V CB -0.548 31.240 31.823 -0.059 0.000 0.670 87 V HN 0.531 nan 8.190 nan 0.000 0.461 88 S N 0.232 115.931 115.700 -0.003 0.000 2.368 88 S HA -0.157 4.278 4.470 -0.058 0.000 0.225 88 S C 2.257 176.910 174.600 0.088 0.000 1.030 88 S CA 1.426 59.654 58.200 0.046 0.000 0.999 88 S CB -0.449 62.797 63.200 0.076 0.000 0.844 88 S HN 0.656 nan 8.310 nan 0.000 0.459 89 A N 1.382 124.242 122.820 0.068 0.000 1.902 89 A HA -0.192 4.093 4.320 -0.058 0.000 0.217 89 A C 2.099 179.752 177.584 0.116 0.000 1.181 89 A CA 1.508 53.623 52.037 0.129 0.000 0.623 89 A CB -0.692 18.256 19.000 -0.085 0.000 0.818 89 A HN 0.545 nan 8.150 nan 0.000 0.443 90 Q N -0.300 119.532 119.800 0.054 0.000 2.061 90 Q HA -0.143 4.162 4.340 -0.058 0.000 0.204 90 Q C 2.492 178.558 176.000 0.110 0.000 0.984 90 Q CA 1.866 57.712 55.803 0.072 0.000 0.846 90 Q CB -0.241 28.522 28.738 0.041 0.000 0.902 90 Q HN 0.666 nan 8.270 nan 0.000 0.421 91 S N 1.168 116.923 115.700 0.092 0.000 2.368 91 S HA -0.122 4.313 4.470 -0.058 0.000 0.224 91 S C 1.891 176.590 174.600 0.165 0.000 1.029 91 S CA 0.807 59.078 58.200 0.118 0.000 0.988 91 S CB -0.297 62.954 63.200 0.085 0.000 0.838 91 S HN 0.330 nan 8.310 nan 0.000 0.462 92 L N 1.413 122.709 121.223 0.123 0.000 2.012 92 L HA -0.101 4.204 4.340 -0.058 0.000 0.210 92 L C 1.960 178.871 176.870 0.068 0.000 1.073 92 L CA 1.456 56.339 54.840 0.073 0.000 0.748 92 L CB -0.270 41.814 42.059 0.042 0.000 0.891 92 L HN 0.285 nan 8.230 nan 0.000 0.431 93 L N -0.911 120.373 121.223 0.103 0.000 2.275 93 L HA -0.190 4.115 4.340 -0.058 0.000 0.215 93 L C 2.482 179.422 176.870 0.117 0.000 1.119 93 L CA 0.985 55.878 54.840 0.088 0.000 0.790 93 L CB -0.327 41.767 42.059 0.058 0.000 0.919 93 L HN 0.366 nan 8.230 nan 0.000 0.443 94 M N -0.902 118.812 119.600 0.190 0.000 2.476 94 M HA -0.060 4.386 4.480 -0.058 0.000 0.262 94 M C 2.065 178.559 176.300 0.323 0.000 1.079 94 M CA 1.397 56.859 55.300 0.271 0.000 1.104 94 M CB -0.413 32.360 32.600 0.290 0.000 1.409 94 M HN 0.315 nan 8.290 nan 0.000 0.467 95 G N -0.073 108.856 108.800 0.215 0.000 2.490 95 G HA2 -0.066 3.859 3.960 -0.058 0.000 0.211 95 G HA3 -0.066 3.859 3.960 -0.058 0.000 0.211 95 G C 1.300 176.130 174.900 -0.117 0.000 1.159 95 G CA -0.039 45.029 45.100 -0.053 0.000 0.819 95 G HN 0.282 nan 8.290 nan 0.000 0.539 96 L N -0.620 120.540 121.223 -0.105 0.000 2.046 96 L HA 0.210 4.516 4.340 -0.058 0.000 0.208 96 L C 0.120 176.710 176.870 -0.466 0.000 1.077 96 L CA 1.064 55.760 54.840 -0.240 0.000 0.747 96 L CB -0.159 41.810 42.059 -0.149 0.000 0.896 96 L HN 0.209 nan 8.230 nan 0.000 0.432 97 Y N 0.251 120.531 120.300 -0.034 0.000 2.787 97 Y HA 0.423 4.942 4.550 -0.051 0.000 0.352 97 Y C -2.243 173.639 175.900 -0.031 0.000 1.027 97 Y CA -3.035 55.039 58.100 -0.043 0.000 1.219 97 Y CB 0.266 38.683 38.460 -0.071 0.000 1.110 97 Y HN 0.085 nan 8.280 nan 0.000 0.614 98 P HA 0.218 nan 4.420 nan 0.000 0.276 98 P C -0.207 177.167 177.300 0.123 0.000 1.261 98 P CA -0.496 62.680 63.100 0.128 0.000 0.800 98 P CB 0.822 32.585 31.700 0.105 0.000 1.066 99 A N 0.596 123.509 122.820 0.156 0.000 2.565 99 A HA 0.366 4.651 4.320 -0.058 0.000 0.237 99 A C 1.465 179.113 177.584 0.107 0.000 1.053 99 A CA 1.129 53.253 52.037 0.144 0.000 0.755 99 A CB -1.690 17.393 19.000 0.137 0.000 0.980 99 A HN 0.892 nan 8.150 nan 0.000 0.506 100 G N 0.912 109.775 108.800 0.104 0.000 2.232 100 G HA2 -0.237 3.689 3.960 -0.058 0.000 0.226 100 G HA3 -0.237 3.689 3.960 -0.058 0.000 0.226 100 G C 0.980 175.955 174.900 0.125 0.000 0.996 100 G CA 1.003 46.161 45.100 0.097 0.000 0.626 100 G HN 2.072 nan 8.290 nan 0.000 0.509 101 T N -0.704 113.926 114.554 0.128 0.000 3.040 101 T HA 0.540 4.856 4.350 -0.058 0.000 0.250 101 T C 1.514 176.354 174.700 0.234 0.000 1.058 101 T CA 1.269 63.486 62.100 0.196 0.000 0.988 101 T CB 0.627 69.561 68.868 0.110 0.000 0.993 101 T HN 1.373 nan 8.240 nan 0.000 0.519 102 G N 2.592 111.462 108.800 0.116 0.000 2.651 102 G HA2 0.513 4.438 3.960 -0.058 0.000 0.260 102 G HA3 0.513 4.438 3.960 -0.058 0.000 0.260 102 G C -2.731 172.209 174.900 0.066 0.000 1.216 102 G CA -1.272 43.857 45.100 0.049 0.000 0.913 102 G HN 0.221 nan 8.290 nan 0.000 0.535 103 P HA 0.297 nan 4.420 nan 0.000 0.274 103 P C -0.395 176.919 177.300 0.023 0.000 1.237 103 P CA -0.251 62.862 63.100 0.022 0.000 0.793 103 P CB 0.796 32.504 31.700 0.014 0.000 0.977 104 L N 1.887 123.114 121.223 0.007 0.000 2.334 104 L HA 0.612 4.918 4.340 -0.058 0.000 0.272 104 L C 0.693 177.565 176.870 0.005 0.000 1.020 104 L CA -0.980 53.865 54.840 0.008 0.000 0.812 104 L CB 1.028 43.086 42.059 -0.003 0.000 1.264 104 L HN 0.331 nan 8.230 nan 0.000 0.439 105 I N -1.928 118.647 120.570 0.009 0.000 3.436 105 I HA 0.848 4.983 4.170 -0.058 0.000 0.296 105 I C 0.944 177.063 176.117 0.004 0.000 1.143 105 I CA -0.582 60.722 61.300 0.006 0.000 1.009 105 I CB 1.302 39.308 38.000 0.010 0.000 1.301 105 I HN 0.701 nan 8.210 nan 0.000 0.503 106 G N 0.933 109.735 108.800 0.003 0.000 2.596 106 G HA2 -0.377 3.548 3.960 -0.058 0.000 0.334 106 G HA3 -0.377 3.548 3.960 -0.058 0.000 0.334 106 G C 0.209 175.109 174.900 0.001 0.000 1.351 106 G CA 0.815 45.917 45.100 0.002 0.000 0.965 106 G HN 1.342 nan 8.290 nan 0.000 0.533 107 D N 0.414 120.815 120.400 0.002 0.000 2.619 107 D HA 0.606 5.211 4.640 -0.058 0.000 0.224 107 D C 1.733 178.035 176.300 0.003 0.000 1.133 107 D CA 1.086 55.086 54.000 0.001 0.000 1.017 107 D CB -0.864 39.937 40.800 0.002 0.000 1.077 107 D HN 2.341 nan 8.370 nan 0.000 0.503 108 G N 1.306 110.107 108.800 0.001 0.000 2.225 108 G HA2 -0.201 3.725 3.960 -0.058 0.000 0.267 108 G HA3 -0.201 3.725 3.960 -0.058 0.000 0.267 108 G C -0.069 174.837 174.900 0.010 0.000 1.024 108 G CA 0.166 45.268 45.100 0.003 0.000 0.784 108 G HN 0.644 nan 8.290 nan 0.000 0.507 109 D N 0.971 121.378 120.400 0.011 0.000 2.210 109 D HA 0.414 5.019 4.640 -0.058 0.000 0.249 109 D C -1.928 174.385 176.300 0.021 0.000 1.078 109 D CA -1.225 52.784 54.000 0.016 0.000 0.875 109 D CB 1.631 42.439 40.800 0.013 0.000 1.175 109 D HN 0.146 nan 8.370 nan 0.000 0.440 110 P HA 0.071 nan 4.420 nan 0.000 0.271 110 P C 0.123 177.447 177.300 0.040 0.000 1.216 110 P CA -0.242 62.881 63.100 0.039 0.000 0.771 110 P CB 1.101 32.831 31.700 0.049 0.000 0.864 111 A N 4.643 127.489 122.820 0.043 0.000 1.933 111 A HA -0.048 4.238 4.320 -0.058 0.000 0.218 111 A C 1.155 178.775 177.584 0.060 0.000 1.175 111 A CA 1.286 53.350 52.037 0.045 0.000 0.628 111 A CB -0.652 18.374 19.000 0.044 0.000 0.814 111 A HN 0.596 nan 8.150 nan 0.000 0.444 112 I N -1.406 119.214 120.570 0.084 0.000 2.647 112 I HA 0.225 4.360 4.170 -0.058 0.000 0.295 112 I C -0.067 176.106 176.117 0.093 0.000 1.078 112 I CA -0.880 60.481 61.300 0.102 0.000 1.048 112 I CB 2.076 40.186 38.000 0.184 0.000 1.239 112 I HN 0.065 nan 8.210 nan 0.000 0.421 113 K N 4.469 124.906 120.400 0.062 0.000 2.527 113 K HA -0.079 4.207 4.320 -0.058 0.000 0.278 113 K C -0.094 176.549 176.600 0.071 0.000 0.981 113 K CA 0.792 57.109 56.287 0.050 0.000 1.009 113 K CB 0.264 32.778 32.500 0.024 0.000 0.895 113 K HN 0.701 nan 8.250 nan 0.000 0.493 114 D N 2.360 122.798 120.400 0.064 0.000 3.079 114 D HA -0.201 4.404 4.640 -0.058 0.000 0.214 114 D C -0.600 175.765 176.300 0.108 0.000 1.145 114 D CA 1.119 55.164 54.000 0.076 0.000 0.958 114 D CB -0.726 40.115 40.800 0.068 0.000 1.117 114 D HN 0.852 nan 8.370 nan 0.000 0.416 115 R N -1.208 119.359 120.500 0.110 0.000 3.333 115 R HA -0.238 4.068 4.340 -0.058 0.000 0.256 115 R C 0.365 176.752 176.300 0.145 0.000 1.010 115 R CA 0.715 56.883 56.100 0.114 0.000 0.680 115 R CB -2.197 28.160 30.300 0.095 0.000 1.102 115 R HN 0.335 nan 8.270 nan 0.000 0.440 116 F N 1.275 121.246 119.950 0.036 0.000 2.553 116 F HA 0.077 4.568 4.527 -0.061 0.000 0.356 116 F C 0.740 176.563 175.800 0.039 0.000 1.142 116 F CA 0.176 58.195 58.000 0.033 0.000 1.322 116 F CB 0.644 39.651 39.000 0.011 0.000 1.126 116 F HN 0.129 nan 8.300 nan 0.000 0.599 117 Q N 7.323 126.482 119.800 -1.068 0.000 2.413 117 Q HA 0.457 4.763 4.340 -0.058 0.000 0.258 117 Q C -2.803 172.422 176.000 -1.292 0.000 1.037 117 Q CA -2.514 52.780 55.803 -0.847 0.000 0.764 117 Q CB 1.226 29.726 28.738 -0.397 0.000 1.217 117 Q HN 0.258 nan 8.270 nan 0.000 0.490 118 P HA 0.245 nan 4.420 nan 0.000 0.276 118 P C -0.842 176.259 177.300 -0.332 0.000 1.230 118 P CA 0.138 63.037 63.100 -0.334 0.000 0.776 118 P CB 0.716 32.422 31.700 0.011 0.000 0.888 119 I N 4.717 125.111 120.570 -0.293 0.000 2.478 119 I HA 0.298 4.433 4.170 -0.058 0.000 0.287 119 I C -2.137 173.869 176.117 -0.184 0.000 1.042 119 I CA -2.514 58.550 61.300 -0.393 0.000 1.067 119 I CB 2.364 39.995 38.000 -0.614 0.000 1.233 119 I HN 0.188 nan 8.210 nan 0.000 0.431 120 P HA 0.310 nan 4.420 nan 0.000 0.271 120 P C -0.863 176.359 177.300 -0.130 0.000 1.216 120 P CA 0.095 63.150 63.100 -0.075 0.000 0.776 120 P CB 1.148 32.836 31.700 -0.020 0.000 0.881 121 I N 3.410 123.901 120.570 -0.131 0.000 2.418 121 I HA 0.279 4.414 4.170 -0.058 0.000 0.287 121 I C 0.490 176.503 176.117 -0.173 0.000 1.008 121 I CA -0.772 60.411 61.300 -0.194 0.000 1.104 121 I CB 1.501 39.401 38.000 -0.167 0.000 1.264 121 I HN 0.094 nan 8.210 nan 0.000 0.438 122 M N 4.417 123.880 119.600 -0.230 0.000 2.342 122 M HA 0.416 4.861 4.480 -0.058 0.000 0.332 122 M C 0.201 176.425 176.300 -0.126 0.000 1.166 122 M CA -0.434 54.781 55.300 -0.142 0.000 1.086 122 M CB 1.403 33.935 32.600 -0.114 0.000 1.541 122 M HN 0.597 nan 8.290 nan 0.000 0.462 123 T N -0.001 114.520 114.554 -0.056 0.000 2.856 123 T HA 0.744 5.060 4.350 -0.058 0.000 0.283 123 T C 0.042 174.787 174.700 0.075 0.000 1.008 123 T CA -0.926 61.163 62.100 -0.019 0.000 0.997 123 T CB 1.257 70.078 68.868 -0.079 0.000 0.992 123 T HN 0.504 nan 8.240 nan 0.000 0.454 124 L N 2.406 123.693 121.223 0.106 0.000 2.468 124 L HA 0.360 4.665 4.340 -0.058 0.000 0.253 124 L C 1.442 178.432 176.870 0.200 0.000 1.237 124 L CA -0.709 54.209 54.840 0.130 0.000 0.823 124 L CB 0.353 42.480 42.059 0.113 0.000 1.124 124 L HN 1.006 nan 8.230 nan 0.000 0.504 125 S N 0.030 115.786 115.700 0.094 0.000 2.603 125 S HA 0.290 4.726 4.470 -0.058 0.000 0.268 125 S C 0.937 175.480 174.600 -0.095 0.000 1.317 125 S CA -0.238 57.942 58.200 -0.033 0.000 1.012 125 S CB 1.429 64.588 63.200 -0.068 0.000 0.926 125 S HN 0.670 nan 8.310 nan 0.000 0.539 126 A N 0.905 123.517 122.820 -0.347 0.000 2.019 126 A HA -0.064 4.221 4.320 -0.058 0.000 0.219 126 A C 1.550 179.080 177.584 -0.090 0.000 1.164 126 A CA 1.538 53.468 52.037 -0.179 0.000 0.644 126 A CB -0.799 18.053 19.000 -0.247 0.000 0.805 126 A HN 0.862 nan 8.150 nan 0.000 0.449 127 D N -0.255 120.082 120.400 -0.106 0.000 2.355 127 D HA 0.052 4.657 4.640 -0.058 0.000 0.218 127 D C 0.836 177.080 176.300 -0.093 0.000 1.004 127 D CA 0.462 54.407 54.000 -0.091 0.000 0.880 127 D CB -0.142 40.605 40.800 -0.088 0.000 0.911 127 D HN 0.309 nan 8.370 nan 0.000 0.528 128 S N 0.195 115.858 115.700 -0.062 0.000 2.562 128 S HA 0.097 4.532 4.470 -0.058 0.000 0.281 128 S C 1.063 175.616 174.600 -0.078 0.000 1.333 128 S CA -0.234 57.935 58.200 -0.052 0.000 1.052 128 S CB 0.799 64.000 63.200 0.003 0.000 0.884 128 S HN 0.050 nan 8.310 nan 0.000 0.506 129 R N 2.673 123.103 120.500 -0.117 0.000 2.393 129 R HA 0.174 4.480 4.340 -0.058 0.000 0.244 129 R C 1.396 177.723 176.300 0.044 0.000 0.920 129 R CA -0.164 55.851 56.100 -0.142 0.000 1.076 129 R CB -0.062 29.962 30.300 -0.460 0.000 1.119 129 R HN 0.584 nan 8.270 nan 0.000 0.524 130 L N 0.578 121.816 121.223 0.025 0.000 2.027 130 L HA -0.035 4.270 4.340 -0.058 0.000 0.206 130 L C 1.675 178.566 176.870 0.035 0.000 1.074 130 L CA 1.928 56.782 54.840 0.024 0.000 0.745 130 L CB 0.051 42.118 42.059 0.014 0.000 0.898 130 L HN 0.100 nan 8.230 nan 0.000 0.433 131 I N -1.557 119.056 120.570 0.072 0.000 2.927 131 I HA 0.007 4.143 4.170 -0.058 0.000 0.268 131 I C 0.266 176.460 176.117 0.129 0.000 1.153 131 I CA 0.160 61.520 61.300 0.099 0.000 1.459 131 I CB 0.182 38.272 38.000 0.150 0.000 1.149 131 I HN 0.364 nan 8.210 nan 0.000 0.443 132 Q N -0.169 119.699 119.800 0.114 0.000 2.345 132 Q HA 0.372 4.677 4.340 -0.058 0.000 0.275 132 Q C -1.267 174.829 176.000 0.160 0.000 1.063 132 Q CA -0.788 55.051 55.803 0.061 0.000 0.819 132 Q CB 1.705 30.331 28.738 -0.188 0.000 1.356 132 Q HN -0.176 nan 8.270 nan 0.000 0.418 133 F N 2.539 122.454 119.950 -0.058 0.000 2.529 133 F HA 0.273 4.765 4.527 -0.058 0.000 0.365 133 F C -1.817 173.982 175.800 -0.001 0.000 1.102 133 F CA -1.642 56.352 58.000 -0.010 0.000 1.271 133 F CB 0.246 39.273 39.000 0.045 0.000 1.120 133 F HN 0.475 nan 8.300 nan 0.000 0.579 134 P HA -0.110 nan 4.420 nan 0.000 0.265 134 P C 0.581 177.996 177.300 0.191 0.000 1.187 134 P CA 0.468 63.613 63.100 0.076 0.000 0.766 134 P CB 0.255 31.953 31.700 -0.004 0.000 0.820 135 Y N 2.848 123.178 120.300 0.050 0.000 2.114 135 Y HA -0.322 4.194 4.550 -0.058 0.000 0.282 135 Y C 2.042 178.029 175.900 0.144 0.000 1.165 135 Y CA 1.556 59.720 58.100 0.108 0.000 1.148 135 Y CB 0.107 38.568 38.460 0.001 0.000 0.972 135 Y HN 0.352 nan 8.280 nan 0.000 0.504 136 E N 0.185 120.404 120.200 0.032 0.000 2.150 136 E HA -0.213 4.102 4.350 -0.058 0.000 0.193 136 E C 2.021 178.589 176.600 -0.054 0.000 0.985 136 E CA 1.300 57.651 56.400 -0.081 0.000 0.814 136 E CB -0.267 29.424 29.700 -0.014 0.000 0.752 136 E HN 0.708 nan 8.360 nan 0.000 0.466 137 Q N -0.511 119.315 119.800 0.042 0.000 2.123 137 Q HA -0.152 4.153 4.340 -0.058 0.000 0.199 137 Q C 2.047 178.190 176.000 0.240 0.000 0.966 137 Q CA 1.083 56.953 55.803 0.112 0.000 0.845 137 Q CB -0.279 28.498 28.738 0.065 0.000 0.907 137 Q HN 0.307 nan 8.270 nan 0.000 0.439 138 Y N 1.555 121.927 120.300 0.120 0.000 2.097 138 Y HA -0.220 4.296 4.550 -0.057 0.000 0.282 138 Y C 1.727 177.519 175.900 -0.181 0.000 1.152 138 Y CA 1.417 59.517 58.100 0.000 0.000 1.136 138 Y CB -0.432 38.039 38.460 0.017 0.000 0.975 138 Y HN -0.010 nan 8.280 nan 0.000 0.498 139 L N 0.048 120.941 121.223 -0.549 0.000 2.131 139 L HA -0.201 4.105 4.340 -0.058 0.000 0.210 139 L C 2.786 179.380 176.870 -0.461 0.000 1.092 139 L CA 1.115 55.558 54.840 -0.662 0.000 0.759 139 L CB -1.052 40.685 42.059 -0.536 0.000 0.903 139 L HN 0.388 nan 8.230 nan 0.000 0.435 140 A N -0.271 122.387 122.820 -0.270 0.000 1.930 140 A HA -0.122 4.163 4.320 -0.058 0.000 0.217 140 A C 2.339 179.800 177.584 -0.205 0.000 1.175 140 A CA 1.516 53.439 52.037 -0.191 0.000 0.627 140 A CB -0.680 18.269 19.000 -0.085 0.000 0.815 140 A HN 0.190 nan 8.150 nan 0.000 0.443 141 V N 0.354 120.166 119.914 -0.170 0.000 2.343 141 V HA -0.258 3.828 4.120 -0.058 0.000 0.247 141 V C 2.556 178.470 176.094 -0.300 0.000 1.051 141 V CA 1.904 64.133 62.300 -0.119 0.000 1.036 141 V CB -0.772 30.959 31.823 -0.153 0.000 0.654 141 V HN 0.573 nan 8.190 nan 0.000 0.451 142 L N 0.260 121.117 121.223 -0.611 0.000 2.046 142 L HA -0.206 4.100 4.340 -0.058 0.000 0.208 142 L C 3.024 179.183 176.870 -1.185 0.000 1.077 142 L CA 2.188 56.440 54.840 -0.980 0.000 0.747 142 L CB -1.108 40.160 42.059 -1.318 0.000 0.896 142 L HN 0.440 nan 8.230 nan 0.000 0.432 143 K N 0.926 120.749 120.400 -0.962 0.000 2.063 143 K HA -0.242 4.043 4.320 -0.058 0.000 0.208 143 K C 2.108 178.473 176.600 -0.391 0.000 1.048 143 K CA 2.026 57.950 56.287 -0.605 0.000 0.928 143 K CB -0.624 31.709 32.500 -0.277 0.000 0.713 143 K HN 0.361 nan 8.250 nan 0.000 0.442 144 K N -1.812 118.359 120.400 -0.381 0.000 2.076 144 K HA -0.030 4.256 4.320 -0.058 0.000 0.204 144 K C 1.755 178.035 176.600 -0.533 0.000 1.051 144 K CA 1.530 57.551 56.287 -0.444 0.000 0.949 144 K CB -0.065 32.117 32.500 -0.532 0.000 0.726 144 K HN 0.531 nan 8.250 nan 0.000 0.443 145 Y N -1.162 118.965 120.300 -0.288 0.000 2.498 145 Y HA 0.104 4.619 4.550 -0.057 0.000 0.259 145 Y C 1.649 177.385 175.900 -0.274 0.000 1.086 145 Y CA -0.129 57.825 58.100 -0.243 0.000 1.287 145 Y CB 0.942 39.255 38.460 -0.245 0.000 1.146 145 Y HN -0.155 nan 8.280 nan 0.000 0.523 146 V N -2.150 117.584 119.914 -0.299 0.000 2.806 146 V HA -0.094 3.991 4.120 -0.058 0.000 0.239 146 V C 1.465 177.335 176.094 -0.373 0.000 1.113 146 V CA 0.672 62.741 62.300 -0.385 0.000 1.137 146 V CB -0.483 30.946 31.823 -0.657 0.000 0.865 146 V HN 0.139 nan 8.190 nan 0.000 0.482 147 Y N 1.428 121.377 120.300 -0.586 0.000 2.333 147 Y HA -0.037 4.478 4.550 -0.059 0.000 0.290 147 Y C 2.147 177.994 175.900 -0.088 0.000 1.144 147 Y CA 0.613 58.361 58.100 -0.586 0.000 1.228 147 Y CB -0.656 37.580 38.460 -0.372 0.000 0.985 147 Y HN 0.363 nan 8.280 nan 0.000 0.542 148 N N -0.168 118.582 118.700 0.084 0.000 2.236 148 N HA 0.007 4.712 4.740 -0.058 0.000 0.196 148 N C 0.359 175.942 175.510 0.121 0.000 1.114 148 N CA 0.362 53.478 53.050 0.110 0.000 0.859 148 N CB 0.106 38.619 38.487 0.042 0.000 0.982 148 N HN 0.179 nan 8.380 nan 0.000 0.493 149 S N 1.201 116.983 115.700 0.135 0.000 2.568 149 S HA 0.159 4.594 4.470 -0.058 0.000 0.282 149 S C -1.581 173.147 174.600 0.213 0.000 1.338 149 S CA -0.809 57.483 58.200 0.154 0.000 1.045 149 S CB 1.394 64.685 63.200 0.152 0.000 0.873 149 S HN -0.109 nan 8.310 nan 0.000 0.516 150 P HA -0.100 nan 4.420 nan 0.000 0.216 150 P C 1.069 178.491 177.300 0.203 0.000 1.153 150 P CA 1.331 64.524 63.100 0.155 0.000 0.858 150 P CB -0.007 31.763 31.700 0.116 0.000 0.789 151 E N -1.466 118.886 120.200 0.253 0.000 2.077 151 E HA -0.175 4.140 4.350 -0.058 0.000 0.193 151 E C 1.886 178.758 176.600 0.454 0.000 0.989 151 E CA 0.943 57.543 56.400 0.333 0.000 0.800 151 E CB -0.899 29.012 29.700 0.352 0.000 0.746 151 E HN 0.355 nan 8.360 nan 0.000 0.452 152 W N 1.494 122.970 121.300 0.294 0.000 2.381 152 W HA -0.157 4.468 4.660 -0.059 0.000 0.301 152 W C 1.714 178.354 176.519 0.202 0.000 1.205 152 W CA 1.454 58.997 57.345 0.331 0.000 1.285 152 W CB -0.058 29.568 29.460 0.276 0.000 1.133 152 W HN 0.181 nan 8.180 nan 0.000 0.521 153 Q N -0.152 119.860 119.800 0.353 0.000 2.084 153 Q HA -0.209 4.097 4.340 -0.058 0.000 0.202 153 Q C 1.808 177.855 176.000 0.079 0.000 0.978 153 Q CA 1.499 57.421 55.803 0.198 0.000 0.844 153 Q CB -0.397 28.443 28.738 0.169 0.000 0.898 153 Q HN 0.191 nan 8.270 nan 0.000 0.426 154 N N 0.864 119.608 118.700 0.074 0.000 2.084 154 N HA -0.155 4.550 4.740 -0.058 0.000 0.190 154 N C 1.573 177.025 175.510 -0.096 0.000 1.030 154 N CA 1.160 54.211 53.050 0.002 0.000 0.849 154 N CB -0.194 38.312 38.487 0.030 0.000 1.012 154 N HN 0.029 nan 8.380 nan 0.000 0.423 155 K N 0.659 120.959 120.400 -0.167 0.000 2.097 155 K HA 0.039 4.325 4.320 -0.058 0.000 0.205 155 K C 1.792 178.201 176.600 -0.317 0.000 1.050 155 K CA 1.281 57.324 56.287 -0.408 0.000 0.938 155 K CB -0.714 31.252 32.500 -0.890 0.000 0.718 155 K HN 0.068 nan 8.250 nan 0.000 0.442 156 T N 0.985 115.410 114.554 -0.214 0.000 2.684 156 T HA -0.126 4.189 4.350 -0.058 0.000 0.267 156 T C 1.571 176.186 174.700 -0.142 0.000 1.036 156 T CA 1.702 63.746 62.100 -0.093 0.000 1.148 156 T CB -0.154 68.735 68.868 0.035 0.000 0.863 156 T HN 0.306 nan 8.240 nan 0.000 0.436 157 K N 0.798 121.124 120.400 -0.123 0.000 2.103 157 K HA -0.103 4.182 4.320 -0.058 0.000 0.207 157 K C 2.428 178.902 176.600 -0.209 0.000 1.048 157 K CA 1.160 57.358 56.287 -0.148 0.000 0.930 157 K CB -0.117 32.329 32.500 -0.090 0.000 0.716 157 K HN 0.466 nan 8.250 nan 0.000 0.444 158 E N 0.241 120.317 120.200 -0.207 0.000 2.077 158 E HA -0.158 4.158 4.350 -0.058 0.000 0.193 158 E C 1.912 178.351 176.600 -0.269 0.000 0.989 158 E CA 1.125 57.395 56.400 -0.216 0.000 0.800 158 E CB 0.006 29.578 29.700 -0.213 0.000 0.746 158 E HN 0.322 nan 8.360 nan 0.000 0.452 159 A N 0.841 123.477 122.820 -0.306 0.000 2.081 159 A HA 0.179 4.464 4.320 -0.058 0.000 0.214 159 A C 2.258 179.355 177.584 -0.811 0.000 1.158 159 A CA 0.930 52.767 52.037 -0.334 0.000 0.724 159 A CB -0.149 18.823 19.000 -0.048 0.000 0.826 159 A HN 0.258 nan 8.150 nan 0.000 0.463 160 A N 1.010 123.216 122.820 -1.023 0.000 1.948 160 A HA -0.093 4.193 4.320 -0.058 0.000 0.220 160 A C 0.020 176.999 177.584 -1.008 0.000 1.177 160 A CA 1.943 53.044 52.037 -1.559 0.000 0.636 160 A CB -1.649 16.900 19.000 -0.751 0.000 0.815 160 A HN 0.446 nan 8.150 nan 0.000 0.449 161 P HA -0.072 nan 4.420 nan 0.000 0.228 161 P C 0.705 177.716 177.300 -0.481 0.000 1.151 161 P CA 0.897 63.741 63.100 -0.428 0.000 0.770 161 P CB -0.057 31.455 31.700 -0.314 0.000 0.786 162 N N -1.949 116.322 118.700 -0.714 0.000 2.325 162 N HA 0.062 4.767 4.740 -0.058 0.000 0.182 162 N C 1.170 176.198 175.510 -0.804 0.000 1.088 162 N CA 0.335 52.792 53.050 -0.989 0.000 0.879 162 N CB -0.199 37.252 38.487 -1.727 0.000 0.983 162 N HN 0.078 nan 8.380 nan 0.000 0.471 163 F N 2.196 121.854 119.950 -0.487 0.000 2.095 163 F HA -0.045 4.447 4.527 -0.058 0.000 0.298 163 F C 2.562 178.311 175.800 -0.085 0.000 1.104 163 F CA 0.270 58.166 58.000 -0.174 0.000 1.232 163 F CB -1.269 37.692 39.000 -0.065 0.000 0.987 163 F HN -0.009 nan 8.300 nan 0.000 0.475 164 A N 0.025 122.889 122.820 0.073 0.000 1.883 164 A HA -0.260 4.026 4.320 -0.058 0.000 0.217 164 A C 2.372 179.982 177.584 0.043 0.000 1.186 164 A CA 2.087 54.153 52.037 0.048 0.000 0.624 164 A CB -0.862 18.138 19.000 0.001 0.000 0.822 164 A HN 0.373 nan 8.150 nan 0.000 0.444 165 K N -1.543 118.839 120.400 -0.030 0.000 2.026 165 K HA -0.204 4.082 4.320 -0.058 0.000 0.208 165 K C 1.866 178.573 176.600 0.177 0.000 1.048 165 K CA 1.721 58.016 56.287 0.014 0.000 0.929 165 K CB -0.327 32.124 32.500 -0.082 0.000 0.713 165 K HN 0.591 nan 8.250 nan 0.000 0.439 166 W N 1.817 123.168 121.300 0.085 0.000 2.363 166 W HA -0.131 4.495 4.660 -0.056 0.000 0.296 166 W C 2.329 178.884 176.519 0.061 0.000 1.212 166 W CA 0.945 58.337 57.345 0.080 0.000 1.260 166 W CB -1.068 28.454 29.460 0.104 0.000 1.131 166 W HN 0.418 nan 8.180 nan 0.000 0.530 167 Q N 0.333 120.301 119.800 0.281 0.000 2.050 167 Q HA -0.283 4.022 4.340 -0.058 0.000 0.202 167 Q C 2.270 178.344 176.000 0.124 0.000 0.980 167 Q CA 2.192 58.094 55.803 0.166 0.000 0.840 167 Q CB -0.229 28.582 28.738 0.123 0.000 0.898 167 Q HN 0.142 nan 8.270 nan 0.000 0.424 168 Q N 0.328 120.197 119.800 0.114 0.000 2.119 168 Q HA -0.082 4.224 4.340 -0.058 0.000 0.201 168 Q C 1.734 177.785 176.000 0.086 0.000 0.972 168 Q CA 1.480 57.333 55.803 0.083 0.000 0.847 168 Q CB -0.108 28.669 28.738 0.065 0.000 0.903 168 Q HN 0.550 nan 8.270 nan 0.000 0.433 169 I N -0.501 120.141 120.570 0.119 0.000 2.163 169 I HA -0.248 3.887 4.170 -0.058 0.000 0.240 169 I C 1.852 178.020 176.117 0.085 0.000 1.081 169 I CA 1.055 62.420 61.300 0.108 0.000 1.353 169 I CB -0.149 37.942 38.000 0.151 0.000 1.054 169 I HN 0.205 nan 8.210 nan 0.000 0.407 170 L N -0.455 120.829 121.223 0.102 0.000 2.270 170 L HA 0.148 4.454 4.340 -0.058 0.000 0.210 170 L C 1.943 178.850 176.870 0.063 0.000 1.104 170 L CA 0.863 55.749 54.840 0.077 0.000 0.804 170 L CB -0.470 41.640 42.059 0.085 0.000 0.937 170 L HN 0.541 nan 8.230 nan 0.000 0.450 171 G N -0.270 108.571 108.800 0.068 0.000 2.579 171 G HA2 -0.301 3.625 3.960 -0.058 0.000 0.222 171 G HA3 -0.301 3.625 3.960 -0.058 0.000 0.222 171 G C 0.248 175.184 174.900 0.059 0.000 1.201 171 G CA 0.143 45.276 45.100 0.055 0.000 0.710 171 G HN 0.420 nan 8.290 nan 0.000 0.516 172 N N 1.303 120.042 118.700 0.065 0.000 2.345 172 N HA 0.336 5.041 4.740 -0.058 0.000 0.243 172 N C 0.592 176.137 175.510 0.059 0.000 1.246 172 N CA 0.254 53.342 53.050 0.063 0.000 0.863 172 N CB 0.267 38.796 38.487 0.071 0.000 1.096 172 N HN 0.659 nan 8.380 nan 0.000 0.446 173 R N 2.178 122.706 120.500 0.046 0.000 2.522 173 R HA 0.055 4.360 4.340 -0.058 0.000 0.284 173 R C -0.830 175.475 176.300 0.009 0.000 1.032 173 R CA 0.270 56.388 56.100 0.031 0.000 1.049 173 R CB 0.107 30.420 30.300 0.022 0.000 0.956 173 R HN 0.493 nan 8.270 nan 0.000 0.422 174 I N 5.020 125.587 120.570 -0.006 0.000 2.493 174 I HA 0.071 4.206 4.170 -0.058 0.000 0.279 174 I C 0.284 176.276 176.117 -0.208 0.000 1.045 174 I CA -0.126 61.111 61.300 -0.105 0.000 1.106 174 I CB 1.402 39.408 38.000 0.010 0.000 1.216 174 I HN 0.756 nan 8.210 nan 0.000 0.459 175 S N 2.605 118.135 115.700 -0.283 0.000 2.900 175 S HA 0.621 5.056 4.470 -0.058 0.000 0.253 175 S C 0.355 174.816 174.600 -0.232 0.000 1.029 175 S CA -0.137 57.958 58.200 -0.173 0.000 1.096 175 S CB 1.181 64.365 63.200 -0.027 0.000 1.067 175 S HN 0.748 nan 8.310 nan 0.000 0.610 176 G N 0.321 108.790 108.800 -0.552 0.000 2.506 176 G HA2 0.449 4.375 3.960 -0.058 0.000 0.292 176 G HA3 0.449 4.375 3.960 -0.058 0.000 0.292 176 G C -0.044 174.660 174.900 -0.326 0.000 1.425 176 G CA -0.780 44.146 45.100 -0.290 0.000 0.788 176 G HN 0.135 nan 8.290 nan 0.000 0.490 177 L N 0.583 121.790 121.223 -0.026 0.000 2.131 177 L HA -0.130 4.176 4.340 -0.058 0.000 0.210 177 L C 2.978 179.916 176.870 0.114 0.000 1.092 177 L CA 1.789 56.645 54.840 0.027 0.000 0.759 177 L CB -0.384 41.579 42.059 -0.159 0.000 0.903 177 L HN 0.755 nan 8.230 nan 0.000 0.435 178 N N -0.343 118.408 118.700 0.086 0.000 2.104 178 N HA -0.248 4.458 4.740 -0.058 0.000 0.190 178 N C 1.233 176.780 175.510 0.063 0.000 1.024 178 N CA 1.983 55.080 53.050 0.079 0.000 0.853 178 N CB -0.752 37.662 38.487 -0.122 0.000 1.008 178 N HN 0.290 nan 8.380 nan 0.000 0.424 179 D N 0.379 120.761 120.400 -0.031 0.000 2.149 179 D HA -0.018 4.587 4.640 -0.058 0.000 0.201 179 D C 2.136 178.431 176.300 -0.008 0.000 0.972 179 D CA 0.536 54.519 54.000 -0.029 0.000 0.835 179 D CB -0.191 40.547 40.800 -0.104 0.000 0.966 179 D HN 0.147 nan 8.370 nan 0.000 0.476 180 V N 1.374 121.269 119.914 -0.031 0.000 2.295 180 V HA -0.224 3.861 4.120 -0.058 0.000 0.246 180 V C 2.535 178.659 176.094 0.050 0.000 1.049 180 V CA 1.146 63.454 62.300 0.014 0.000 1.024 180 V CB -0.367 31.503 31.823 0.078 0.000 0.648 180 V HN 0.179 nan 8.190 nan 0.000 0.447 181 I N -0.142 120.497 120.570 0.115 0.000 2.226 181 I HA -0.250 3.885 4.170 -0.058 0.000 0.245 181 I C 2.548 178.758 176.117 0.155 0.000 1.100 181 I CA 1.823 63.223 61.300 0.167 0.000 1.374 181 I CB -0.645 37.513 38.000 0.264 0.000 1.057 181 I HN 0.326 nan 8.210 nan 0.000 0.413 182 T N 0.688 115.329 114.554 0.145 0.000 2.652 182 T HA -0.168 4.147 4.350 -0.058 0.000 0.267 182 T C 1.936 176.708 174.700 0.121 0.000 1.039 182 T CA 2.001 64.189 62.100 0.146 0.000 1.153 182 T CB -0.404 68.544 68.868 0.133 0.000 0.863 182 T HN 0.386 nan 8.240 nan 0.000 0.428 183 V N 0.223 120.188 119.914 0.084 0.000 2.719 183 V HA 0.195 4.280 4.120 -0.058 0.000 0.252 183 V C 2.597 178.723 176.094 0.053 0.000 1.065 183 V CA 1.525 63.867 62.300 0.071 0.000 1.086 183 V CB -1.558 30.290 31.823 0.040 0.000 0.700 183 V HN 0.444 nan 8.190 nan 0.000 0.467 184 G N 0.571 109.392 108.800 0.035 0.000 2.440 184 G HA2 -0.363 3.562 3.960 -0.058 0.000 0.218 184 G HA3 -0.363 3.562 3.960 -0.058 0.000 0.218 184 G C 1.219 176.153 174.900 0.056 0.000 1.154 184 G CA 1.238 46.352 45.100 0.024 0.000 0.767 184 G HN 0.610 nan 8.290 nan 0.000 0.552 185 D N -0.223 120.233 120.400 0.093 0.000 2.123 185 D HA -0.117 4.488 4.640 -0.058 0.000 0.196 185 D C 2.619 178.956 176.300 0.063 0.000 0.992 185 D CA 1.141 55.201 54.000 0.100 0.000 0.833 185 D CB -0.043 40.856 40.800 0.166 0.000 0.954 185 D HN 0.168 nan 8.370 nan 0.000 0.455 186 V N 0.460 120.423 119.914 0.082 0.000 2.343 186 V HA -0.213 3.872 4.120 -0.058 0.000 0.247 186 V C 2.559 178.703 176.094 0.083 0.000 1.051 186 V CA 1.217 63.570 62.300 0.088 0.000 1.036 186 V CB -0.540 31.401 31.823 0.198 0.000 0.654 186 V HN 0.336 nan 8.190 nan 0.000 0.451 187 L N -0.780 120.492 121.223 0.081 0.000 2.141 187 L HA -0.133 4.172 4.340 -0.058 0.000 0.209 187 L C 2.364 179.257 176.870 0.038 0.000 1.094 187 L CA 1.469 56.347 54.840 0.064 0.000 0.763 187 L CB -0.465 41.614 42.059 0.033 0.000 0.908 187 L HN 0.272 nan 8.230 nan 0.000 0.437 188 I N -0.868 119.720 120.570 0.030 0.000 2.179 188 I HA -0.251 3.884 4.170 -0.058 0.000 0.242 188 I C 2.432 178.579 176.117 0.049 0.000 1.088 188 I CA 1.012 62.329 61.300 0.028 0.000 1.357 188 I CB -0.209 37.799 38.000 0.014 0.000 1.051 188 I HN -0.003 nan 8.210 nan 0.000 0.409 189 V N 1.019 120.939 119.914 0.009 0.000 2.343 189 V HA -0.301 3.785 4.120 -0.058 0.000 0.247 189 V C 2.721 178.846 176.094 0.052 0.000 1.051 189 V CA 1.973 64.245 62.300 -0.047 0.000 1.036 189 V CB -1.101 30.464 31.823 -0.431 0.000 0.654 189 V HN 0.495 nan 8.190 nan 0.000 0.451 190 A N -0.344 122.505 122.820 0.049 0.000 1.883 190 A HA -0.323 3.963 4.320 -0.058 0.000 0.217 190 A C 2.198 179.832 177.584 0.084 0.000 1.186 190 A CA 2.328 54.401 52.037 0.059 0.000 0.624 190 A CB -0.594 18.265 19.000 -0.234 0.000 0.822 190 A HN 0.534 nan 8.150 nan 0.000 0.444 191 Q N -0.152 119.687 119.800 0.065 0.000 2.084 191 Q HA -0.003 4.302 4.340 -0.058 0.000 0.202 191 Q C 1.972 178.009 176.000 0.061 0.000 0.978 191 Q CA 2.090 57.929 55.803 0.059 0.000 0.844 191 Q CB -0.659 28.105 28.738 0.043 0.000 0.898 191 Q HN 0.558 nan 8.270 nan 0.000 0.426 192 A N -1.030 121.836 122.820 0.076 0.000 2.070 192 A HA -0.144 4.141 4.320 -0.058 0.000 0.220 192 A C 0.973 178.476 177.584 -0.135 0.000 1.159 192 A CA 1.559 53.600 52.037 0.007 0.000 0.656 192 A CB -0.541 18.502 19.000 0.071 0.000 0.800 192 A HN 0.562 nan 8.150 nan 0.000 0.453 193 H N -1.815 117.296 119.070 0.069 0.000 2.542 193 H HA 0.386 4.911 4.556 -0.052 0.000 0.283 193 H C 1.334 176.701 175.328 0.065 0.000 1.059 193 H CA 0.284 56.384 56.048 0.087 0.000 1.162 193 H CB 0.301 30.171 29.762 0.179 0.000 1.539 193 H HN 0.506 nan 8.280 nan 0.000 0.543 194 G N 1.482 110.347 108.800 0.110 0.000 2.225 194 G HA2 -0.327 3.598 3.960 -0.058 0.000 0.267 194 G HA3 -0.327 3.598 3.960 -0.058 0.000 0.267 194 G C 0.042 174.991 174.900 0.082 0.000 1.024 194 G CA 0.051 45.197 45.100 0.076 0.000 0.784 194 G HN 0.321 nan 8.290 nan 0.000 0.507 195 K N 0.249 120.699 120.400 0.083 0.000 2.154 195 K HA 0.401 4.686 4.320 -0.058 0.000 0.264 195 K C -2.068 174.609 176.600 0.128 0.000 1.008 195 K CA -1.526 54.808 56.287 0.078 0.000 0.937 195 K CB 0.676 33.133 32.500 -0.072 0.000 1.002 195 K HN 0.059 nan 8.250 nan 0.000 0.469 196 P HA 0.093 nan 4.420 nan 0.000 0.272 196 P C -0.315 177.121 177.300 0.227 0.000 1.230 196 P CA -0.282 62.912 63.100 0.156 0.000 0.788 196 P CB 0.410 32.177 31.700 0.112 0.000 0.949 197 L N 2.904 124.219 121.223 0.153 0.000 2.467 197 L HA 0.175 4.481 4.340 -0.058 0.000 0.270 197 L C -1.748 175.200 176.870 0.129 0.000 1.205 197 L CA -1.552 53.382 54.840 0.156 0.000 0.828 197 L CB -0.672 41.443 42.059 0.094 0.000 1.101 197 L HN 0.303 nan 8.230 nan 0.000 0.479 198 P HA 0.018 nan 4.420 nan 0.000 0.267 198 P C -1.006 176.307 177.300 0.021 0.000 1.200 198 P CA -0.153 62.960 63.100 0.021 0.000 0.772 198 P CB 0.310 32.033 31.700 0.038 0.000 0.855 199 K N 1.764 122.159 120.400 -0.007 0.000 2.484 199 K HA 0.235 4.520 4.320 -0.058 0.000 0.280 199 K C 1.384 178.001 176.600 0.027 0.000 1.013 199 K CA 0.979 57.270 56.287 0.008 0.000 1.029 199 K CB -0.466 32.030 32.500 -0.007 0.000 0.902 199 K HN 0.818 nan 8.250 nan 0.000 0.481 200 G N 2.096 110.918 108.800 0.038 0.000 2.205 200 G HA2 -0.274 3.652 3.960 -0.058 0.000 0.261 200 G HA3 -0.274 3.652 3.960 -0.058 0.000 0.261 200 G C -0.276 174.669 174.900 0.075 0.000 0.980 200 G CA -0.086 45.046 45.100 0.053 0.000 0.632 200 G HN 0.470 nan 8.290 nan 0.000 0.533 201 L N 2.993 124.259 121.223 0.072 0.000 2.255 201 L HA 0.692 4.997 4.340 -0.058 0.000 0.289 201 L C 1.019 177.932 176.870 0.072 0.000 1.046 201 L CA 0.095 54.983 54.840 0.081 0.000 0.816 201 L CB 1.066 43.160 42.059 0.059 0.000 1.197 201 L HN 0.522 nan 8.230 nan 0.000 0.427 202 S N 2.635 118.385 115.700 0.084 0.000 2.600 202 S HA 0.119 4.554 4.470 -0.058 0.000 0.265 202 S C 0.858 175.494 174.600 0.060 0.000 1.325 202 S CA -0.209 58.033 58.200 0.070 0.000 1.002 202 S CB 1.100 64.346 63.200 0.077 0.000 0.921 202 S HN 0.712 nan 8.310 nan 0.000 0.554 203 Q N 0.608 120.439 119.800 0.051 0.000 2.124 203 Q HA -0.144 4.161 4.340 -0.058 0.000 0.202 203 Q C 2.020 178.046 176.000 0.043 0.000 0.977 203 Q CA 2.232 58.061 55.803 0.043 0.000 0.850 203 Q CB -0.491 28.270 28.738 0.039 0.000 0.901 203 Q HN 0.939 nan 8.270 nan 0.000 0.429 204 E N -0.522 119.711 120.200 0.056 0.000 2.058 204 E HA -0.231 4.084 4.350 -0.058 0.000 0.194 204 E C 1.069 177.721 176.600 0.087 0.000 0.997 204 E CA 1.544 57.983 56.400 0.066 0.000 0.801 204 E CB -0.074 29.669 29.700 0.072 0.000 0.746 204 E HN 0.397 nan 8.360 nan 0.000 0.450 205 D N 0.008 120.475 120.400 0.111 0.000 2.117 205 D HA -0.094 4.511 4.640 -0.058 0.000 0.198 205 D C 1.828 178.092 176.300 -0.059 0.000 0.982 205 D CA 1.379 55.464 54.000 0.141 0.000 0.828 205 D CB -0.372 40.571 40.800 0.238 0.000 0.967 205 D HN 0.311 nan 8.370 nan 0.000 0.464 206 A N 1.086 123.878 122.820 -0.048 0.000 1.908 206 A HA -0.206 4.079 4.320 -0.058 0.000 0.218 206 A C 1.825 179.369 177.584 -0.066 0.000 1.181 206 A CA 1.833 53.821 52.037 -0.082 0.000 0.627 206 A CB -0.490 18.500 19.000 -0.016 0.000 0.818 206 A HN 0.052 nan 8.150 nan 0.000 0.445 207 D N -0.958 119.433 120.400 -0.015 0.000 2.117 207 D HA -0.178 4.428 4.640 -0.058 0.000 0.197 207 D C 2.058 178.357 176.300 -0.001 0.000 0.987 207 D CA 1.620 55.621 54.000 0.002 0.000 0.829 207 D CB -0.387 40.427 40.800 0.024 0.000 0.961 207 D HN 0.715 nan 8.370 nan 0.000 0.460 208 Q N 0.030 119.836 119.800 0.010 0.000 2.079 208 Q HA -0.098 4.207 4.340 -0.058 0.000 0.200 208 Q C 2.303 178.277 176.000 -0.044 0.000 0.974 208 Q CA 0.907 56.738 55.803 0.046 0.000 0.840 208 Q CB -0.056 28.801 28.738 0.198 0.000 0.898 208 Q HN 0.273 nan 8.270 nan 0.000 0.430 209 I N 0.337 120.758 120.570 -0.247 0.000 2.226 209 I HA -0.292 3.843 4.170 -0.058 0.000 0.245 209 I C 2.135 178.179 176.117 -0.123 0.000 1.100 209 I CA 1.011 62.098 61.300 -0.354 0.000 1.374 209 I CB -0.168 37.486 38.000 -0.576 0.000 1.057 209 I HN 0.284 nan 8.210 nan 0.000 0.413 210 I N 0.638 121.162 120.570 -0.076 0.000 2.286 210 I HA -0.269 3.866 4.170 -0.058 0.000 0.248 210 I C 2.765 178.902 176.117 0.033 0.000 1.115 210 I CA 1.232 62.526 61.300 -0.010 0.000 1.392 210 I CB -0.463 37.534 38.000 -0.005 0.000 1.065 210 I HN 0.181 nan 8.210 nan 0.000 0.418 211 A N 0.883 123.724 122.820 0.035 0.000 1.902 211 A HA -0.144 4.142 4.320 -0.058 0.000 0.217 211 A C 2.294 179.951 177.584 0.123 0.000 1.181 211 A CA 1.329 53.411 52.037 0.075 0.000 0.623 211 A CB -0.764 18.270 19.000 0.057 0.000 0.818 211 A HN 0.375 nan 8.150 nan 0.000 0.443 212 L N -0.765 120.511 121.223 0.089 0.000 2.093 212 L HA -0.143 4.162 4.340 -0.058 0.000 0.208 212 L C 2.759 179.754 176.870 0.208 0.000 1.085 212 L CA 1.630 56.542 54.840 0.119 0.000 0.755 212 L CB -0.687 41.417 42.059 0.074 0.000 0.904 212 L HN 0.355 nan 8.230 nan 0.000 0.435 213 T N -1.216 113.426 114.554 0.148 0.000 2.708 213 T HA -0.233 4.082 4.350 -0.058 0.000 0.266 213 T C 1.468 176.286 174.700 0.196 0.000 1.037 213 T CA 1.782 63.983 62.100 0.168 0.000 1.146 213 T CB -0.225 68.709 68.868 0.109 0.000 0.865 213 T HN 0.339 nan 8.240 nan 0.000 0.435 214 D N -0.442 120.058 120.400 0.166 0.000 2.097 214 D HA -0.113 4.492 4.640 -0.058 0.000 0.195 214 D C 1.736 178.154 176.300 0.197 0.000 0.989 214 D CA 0.978 55.069 54.000 0.151 0.000 0.827 214 D CB -0.164 40.706 40.800 0.116 0.000 0.966 214 D HN 0.514 nan 8.370 nan 0.000 0.456 215 W N 0.955 122.292 121.300 0.061 0.000 2.335 215 W HA -0.082 4.543 4.660 -0.059 0.000 0.311 215 W C 2.236 178.817 176.519 0.103 0.000 1.213 215 W CA 2.235 59.616 57.345 0.060 0.000 1.274 215 W CB -0.633 28.836 29.460 0.015 0.000 1.148 215 W HN 0.029 nan 8.180 nan 0.000 0.498 216 G N 0.562 109.593 108.800 0.384 0.000 2.404 216 G HA2 -0.263 3.662 3.960 -0.058 0.000 0.215 216 G HA3 -0.263 3.662 3.960 -0.058 0.000 0.215 216 G C 1.516 176.609 174.900 0.321 0.000 1.174 216 G CA 1.252 46.550 45.100 0.329 0.000 0.780 216 G HN 0.326 nan 8.290 nan 0.000 0.537 217 L N 0.697 122.089 121.223 0.281 0.000 2.042 217 L HA -0.086 4.219 4.340 -0.058 0.000 0.210 217 L C 3.404 180.418 176.870 0.240 0.000 1.076 217 L CA 1.176 56.191 54.840 0.292 0.000 0.749 217 L CB -0.357 41.843 42.059 0.236 0.000 0.893 217 L HN 0.312 nan 8.230 nan 0.000 0.432 218 A N -0.732 122.140 122.820 0.086 0.000 1.930 218 A HA -0.252 4.033 4.320 -0.058 0.000 0.217 218 A C 2.192 179.745 177.584 -0.052 0.000 1.175 218 A CA 1.585 53.636 52.037 0.023 0.000 0.627 218 A CB -0.472 18.496 19.000 -0.052 0.000 0.815 218 A HN 0.387 nan 8.150 nan 0.000 0.443 219 Q N 0.112 119.749 119.800 -0.271 0.000 2.135 219 Q HA -0.218 4.087 4.340 -0.058 0.000 0.204 219 Q C 2.035 177.968 176.000 -0.113 0.000 0.981 219 Q CA 2.210 57.795 55.803 -0.364 0.000 0.856 219 Q CB -0.505 27.708 28.738 -0.875 0.000 0.902 219 Q HN 0.759 nan 8.270 nan 0.000 0.425 220 Q N -1.282 118.494 119.800 -0.039 0.000 2.152 220 Q HA -0.156 4.149 4.340 -0.058 0.000 0.206 220 Q C 1.018 176.729 176.000 -0.480 0.000 0.985 220 Q CA 1.581 57.214 55.803 -0.283 0.000 0.863 220 Q CB -0.090 28.435 28.738 -0.355 0.000 0.904 220 Q HN 0.434 nan 8.270 nan 0.000 0.422 221 F N -0.311 119.595 119.950 -0.074 0.000 2.664 221 F HA 0.170 4.664 4.527 -0.055 0.000 0.303 221 F C 1.430 177.181 175.800 -0.082 0.000 1.092 221 F CA 0.008 57.954 58.000 -0.090 0.000 1.305 221 F CB 0.386 39.334 39.000 -0.087 0.000 1.054 221 F HN -0.150 nan 8.300 nan 0.000 0.565 222 K N -0.102 120.310 120.400 0.020 0.000 2.439 222 K HA -0.022 4.263 4.320 -0.058 0.000 0.197 222 K C 1.013 177.611 176.600 -0.002 0.000 1.041 222 K CA 0.323 56.614 56.287 0.006 0.000 0.970 222 K CB 0.023 32.511 32.500 -0.020 0.000 0.773 222 K HN 0.043 nan 8.250 nan 0.000 0.479 223 S N 1.161 116.832 115.700 -0.049 0.000 2.448 223 S HA 0.017 4.453 4.470 -0.058 0.000 0.279 223 S C 0.933 175.487 174.600 -0.077 0.000 1.195 223 S CA -0.491 57.672 58.200 -0.062 0.000 1.051 223 S CB 1.318 64.444 63.200 -0.123 0.000 0.948 223 S HN 0.235 nan 8.310 nan 0.000 0.493 224 Q N 4.196 123.985 119.800 -0.017 0.000 2.167 224 Q HA -0.115 4.190 4.340 -0.058 0.000 0.202 224 Q C 1.969 177.754 176.000 -0.358 0.000 0.970 224 Q CA 1.301 57.079 55.803 -0.042 0.000 0.855 224 Q CB -0.055 28.782 28.738 0.164 0.000 0.911 224 Q HN 0.832 nan 8.270 nan 0.000 0.438 225 K N -0.305 119.881 120.400 -0.356 0.000 2.002 225 K HA -0.138 4.147 4.320 -0.058 0.000 0.209 225 K C 1.930 178.193 176.600 -0.562 0.000 1.048 225 K CA 1.496 57.407 56.287 -0.627 0.000 0.930 225 K CB -0.043 32.314 32.500 -0.238 0.000 0.714 225 K HN 0.110 nan 8.250 nan 0.000 0.438 226 V N 1.174 120.808 119.914 -0.467 0.000 2.287 226 V HA -0.256 3.829 4.120 -0.058 0.000 0.248 226 V C 2.295 178.161 176.094 -0.379 0.000 1.053 226 V CA 2.115 64.109 62.300 -0.510 0.000 1.027 226 V CB -0.454 31.056 31.823 -0.522 0.000 0.646 226 V HN 0.364 nan 8.190 nan 0.000 0.447 227 S N -1.340 114.228 115.700 -0.220 0.000 2.370 227 S HA -0.260 4.176 4.470 -0.058 0.000 0.226 227 S C 1.851 176.373 174.600 -0.129 0.000 1.033 227 S CA 2.079 60.280 58.200 0.001 0.000 1.011 227 S CB -0.478 62.765 63.200 0.072 0.000 0.852 227 S HN 0.697 nan 8.310 nan 0.000 0.457 228 Y N 1.848 121.911 120.300 -0.396 0.000 2.200 228 Y HA -0.049 4.466 4.550 -0.058 0.000 0.290 228 Y C 1.952 177.669 175.900 -0.306 0.000 1.137 228 Y CA 1.054 58.911 58.100 -0.405 0.000 1.163 228 Y CB -0.344 37.659 38.460 -0.761 0.000 0.988 228 Y HN 0.156 nan 8.280 nan 0.000 0.518 229 I N -0.255 120.162 120.570 -0.254 0.000 2.151 229 I HA -0.413 3.722 4.170 -0.058 0.000 0.243 229 I C 2.231 178.180 176.117 -0.281 0.000 1.080 229 I CA 1.974 63.135 61.300 -0.232 0.000 1.339 229 I CB -0.302 37.505 38.000 -0.321 0.000 1.039 229 I HN 0.343 nan 8.210 nan 0.000 0.409 230 M N -0.970 118.373 119.600 -0.428 0.000 2.486 230 M HA 0.085 4.530 4.480 -0.058 0.000 0.264 230 M C 1.836 178.017 176.300 -0.198 0.000 1.125 230 M CA 1.161 56.128 55.300 -0.555 0.000 1.144 230 M CB 0.043 32.228 32.600 -0.691 0.000 1.353 230 M HN 0.286 nan 8.290 nan 0.000 0.466 231 G N -1.020 107.651 108.800 -0.215 0.000 3.228 231 G HA2 0.197 4.123 3.960 -0.058 0.000 0.245 231 G HA3 0.197 4.123 3.960 -0.058 0.000 0.245 231 G C 1.299 176.040 174.900 -0.265 0.000 1.051 231 G CA 0.359 45.351 45.100 -0.180 0.000 0.809 231 G HN 0.471 nan 8.290 nan 0.000 0.531 232 G N 1.256 109.748 108.800 -0.513 0.000 2.442 232 G HA2 -0.222 3.703 3.960 -0.058 0.000 0.219 232 G HA3 -0.222 3.703 3.960 -0.058 0.000 0.219 232 G C 1.582 176.249 174.900 -0.388 0.000 1.141 232 G CA 1.295 45.934 45.100 -0.768 0.000 0.763 232 G HN 0.472 nan 8.290 nan 0.000 0.554 233 K N -0.431 119.800 120.400 -0.282 0.000 2.026 233 K HA -0.011 4.274 4.320 -0.058 0.000 0.208 233 K C 2.406 178.925 176.600 -0.136 0.000 1.048 233 K CA 1.136 57.330 56.287 -0.155 0.000 0.929 233 K CB -0.257 32.188 32.500 -0.093 0.000 0.713 233 K HN 0.253 nan 8.250 nan 0.000 0.439 234 L N 1.170 122.303 121.223 -0.151 0.000 2.093 234 L HA -0.106 4.200 4.340 -0.058 0.000 0.208 234 L C 1.948 178.717 176.870 -0.168 0.000 1.085 234 L CA 1.899 56.620 54.840 -0.199 0.000 0.755 234 L CB -0.714 41.221 42.059 -0.208 0.000 0.904 234 L HN 0.178 nan 8.230 nan 0.000 0.435 235 T N -0.079 114.402 114.554 -0.122 0.000 2.708 235 T HA -0.156 4.159 4.350 -0.058 0.000 0.266 235 T C 1.787 176.469 174.700 -0.030 0.000 1.037 235 T CA 1.581 63.646 62.100 -0.059 0.000 1.146 235 T CB -0.384 68.462 68.868 -0.036 0.000 0.865 235 T HN 0.385 nan 8.240 nan 0.000 0.435 236 N N 0.834 119.509 118.700 -0.042 0.000 2.104 236 N HA -0.105 4.600 4.740 -0.058 0.000 0.190 236 N C 2.086 177.587 175.510 -0.015 0.000 1.024 236 N CA 1.038 54.081 53.050 -0.012 0.000 0.853 236 N CB -0.239 38.240 38.487 -0.013 0.000 1.008 236 N HN 0.388 nan 8.380 nan 0.000 0.424 237 R N 0.711 121.181 120.500 -0.050 0.000 2.075 237 R HA 0.017 4.322 4.340 -0.058 0.000 0.232 237 R C 2.299 178.607 176.300 0.012 0.000 1.126 237 R CA 1.040 57.118 56.100 -0.037 0.000 0.963 237 R CB -0.046 30.198 30.300 -0.094 0.000 0.858 237 R HN 0.161 nan 8.270 nan 0.000 0.435 238 M N 0.057 119.654 119.600 -0.006 0.000 2.117 238 M HA -0.146 4.299 4.480 -0.058 0.000 0.262 238 M C 2.199 178.574 176.300 0.125 0.000 1.065 238 M CA 1.607 56.974 55.300 0.111 0.000 1.114 238 M CB -0.182 32.474 32.600 0.093 0.000 1.361 238 M HN 0.183 nan 8.290 nan 0.000 0.408 239 I N -0.131 120.485 120.570 0.075 0.000 2.286 239 I HA -0.237 3.898 4.170 -0.058 0.000 0.248 239 I C 2.392 178.527 176.117 0.029 0.000 1.115 239 I CA 0.955 62.296 61.300 0.068 0.000 1.392 239 I CB -0.441 37.598 38.000 0.065 0.000 1.065 239 I HN 0.254 nan 8.210 nan 0.000 0.418 240 E N 0.770 120.980 120.200 0.017 0.000 2.153 240 E HA -0.210 4.106 4.350 -0.058 0.000 0.194 240 E C 1.685 178.259 176.600 -0.044 0.000 0.988 240 E CA 1.109 57.500 56.400 -0.014 0.000 0.811 240 E CB -0.333 29.362 29.700 -0.008 0.000 0.746 240 E HN 0.477 nan 8.360 nan 0.000 0.466 241 D N 0.361 120.763 120.400 0.002 0.000 2.117 241 D HA -0.137 4.468 4.640 -0.058 0.000 0.197 241 D C 1.998 178.084 176.300 -0.358 0.000 0.987 241 D CA 0.570 54.537 54.000 -0.056 0.000 0.829 241 D CB -0.142 40.796 40.800 0.231 0.000 0.961 241 D HN 0.086 nan 8.370 nan 0.000 0.460 242 L N 1.323 122.443 121.223 -0.171 0.000 2.017 242 L HA -0.138 4.168 4.340 -0.058 0.000 0.208 242 L C 1.977 178.686 176.870 -0.269 0.000 1.073 242 L CA 1.365 56.071 54.840 -0.223 0.000 0.745 242 L CB -1.001 41.069 42.059 0.018 0.000 0.894 242 L HN 0.024 nan 8.230 nan 0.000 0.432 243 N N -0.164 118.431 118.700 -0.176 0.000 2.166 243 N HA -0.168 4.537 4.740 -0.058 0.000 0.186 243 N C 1.512 176.895 175.510 -0.211 0.000 1.019 243 N CA 1.118 54.063 53.050 -0.174 0.000 0.856 243 N CB -0.489 37.933 38.487 -0.108 0.000 0.993 243 N HN 0.375 nan 8.380 nan 0.000 0.426 244 N N 0.925 119.492 118.700 -0.221 0.000 2.381 244 N HA -0.018 4.688 4.740 -0.058 0.000 0.182 244 N C 1.380 176.735 175.510 -0.258 0.000 1.025 244 N CA 0.610 53.537 53.050 -0.205 0.000 0.888 244 N CB -0.190 38.200 38.487 -0.162 0.000 0.965 244 N HN 0.243 nan 8.380 nan 0.000 0.438 245 A N -0.143 122.437 122.820 -0.400 0.000 2.119 245 A HA 0.059 4.345 4.320 -0.058 0.000 0.216 245 A C 2.167 179.625 177.584 -0.210 0.000 1.152 245 A CA 0.685 52.504 52.037 -0.363 0.000 0.708 245 A CB 0.036 18.664 19.000 -0.620 0.000 0.805 245 A HN 0.103 nan 8.150 nan 0.000 0.460 246 V N 1.015 120.773 119.914 -0.261 0.000 2.795 246 V HA -0.074 4.011 4.120 -0.058 0.000 0.243 246 V C 1.885 177.850 176.094 -0.215 0.000 1.069 246 V CA 1.453 63.565 62.300 -0.314 0.000 1.089 246 V CB -0.567 30.887 31.823 -0.615 0.000 0.756 246 V HN 0.809 nan 8.190 nan 0.000 0.471 247 N N 1.032 119.621 118.700 -0.184 0.000 2.461 247 N HA 0.160 4.865 4.740 -0.058 0.000 0.188 247 N C 1.378 176.833 175.510 -0.091 0.000 1.134 247 N CA 1.054 54.028 53.050 -0.127 0.000 0.878 247 N CB 0.400 38.818 38.487 -0.115 0.000 0.972 247 N HN 0.448 nan 8.380 nan 0.000 0.456 248 G N -1.329 107.415 108.800 -0.093 0.000 2.175 248 G HA2 -0.385 3.541 3.960 -0.058 0.000 0.244 248 G HA3 -0.385 3.541 3.960 -0.058 0.000 0.244 248 G C 1.198 176.052 174.900 -0.078 0.000 0.982 248 G CA 0.758 45.815 45.100 -0.072 0.000 0.641 248 G HN 0.791 nan 8.290 nan 0.000 0.527 249 K N -0.434 119.913 120.400 -0.088 0.000 2.097 249 K HA 0.588 4.873 4.320 -0.058 0.000 0.205 249 K C 1.483 178.028 176.600 -0.093 0.000 1.050 249 K CA 2.191 58.429 56.287 -0.081 0.000 0.938 249 K CB -0.120 32.334 32.500 -0.077 0.000 0.718 249 K HN 1.643 nan 8.250 nan 0.000 0.442 250 S N -0.906 114.729 115.700 -0.108 0.000 2.542 250 S HA 0.416 4.852 4.470 -0.058 0.000 0.293 250 S C -0.015 174.506 174.600 -0.132 0.000 1.089 250 S CA -0.414 57.712 58.200 -0.123 0.000 0.961 250 S CB 2.071 65.245 63.200 -0.042 0.000 1.062 250 S HN 0.162 nan 8.310 nan 0.000 0.483 251 K N 2.360 122.629 120.400 -0.218 0.000 2.358 251 K HA 0.256 4.542 4.320 -0.058 0.000 0.197 251 K C -0.604 175.948 176.600 -0.081 0.000 1.025 251 K CA -0.161 56.035 56.287 -0.152 0.000 1.104 251 K CB -0.545 31.849 32.500 -0.176 0.000 0.855 251 K HN 0.680 nan 8.250 nan 0.000 0.531 252 Y N 1.933 122.291 120.300 0.097 0.000 2.597 252 Y HA 0.074 4.589 4.550 -0.057 0.000 0.336 252 Y C 1.618 177.697 175.900 0.298 0.000 1.216 252 Y CA -0.336 57.878 58.100 0.189 0.000 1.463 252 Y CB 0.581 39.198 38.460 0.263 0.000 1.303 252 Y HN -0.180 nan 8.280 nan 0.000 0.576 253 K N 2.065 122.684 120.400 0.365 0.000 2.314 253 K HA 0.110 4.395 4.320 -0.058 0.000 0.198 253 K C 0.119 176.664 176.600 -0.090 0.000 1.045 253 K CA 0.623 57.044 56.287 0.224 0.000 0.988 253 K CB 0.302 32.863 32.500 0.102 0.000 0.783 253 K HN 0.770 nan 8.250 nan 0.000 0.484 254 M N 0.678 120.233 119.600 -0.075 0.000 2.365 254 M HA 0.149 4.595 4.480 -0.058 0.000 0.287 254 M C -1.583 174.625 176.300 -0.152 0.000 1.154 254 M CA -0.341 54.705 55.300 -0.424 0.000 0.941 254 M CB 2.395 34.820 32.600 -0.292 0.000 1.704 254 M HN 0.007 nan 8.290 nan 0.000 0.479 255 T N 1.064 115.507 114.554 -0.185 0.000 2.823 255 T HA 0.578 4.894 4.350 -0.058 0.000 0.279 255 T C -1.353 173.258 174.700 -0.148 0.000 0.998 255 T CA -0.503 61.550 62.100 -0.078 0.000 0.994 255 T CB 1.471 70.409 68.868 0.115 0.000 0.960 255 T HN 0.584 nan 8.240 nan 0.000 0.448 256 Y N 3.251 123.277 120.300 -0.456 0.000 2.329 256 Y HA 0.543 5.062 4.550 -0.052 0.000 0.328 256 Y C -2.258 173.337 175.900 -0.508 0.000 0.992 256 Y CA -2.786 55.099 58.100 -0.360 0.000 1.151 256 Y CB 0.963 39.282 38.460 -0.235 0.000 1.150 256 Y HN 0.737 nan 8.280 nan 0.000 0.450 257 Y N 3.712 124.053 120.300 0.068 0.000 2.385 257 Y HA 0.399 4.914 4.550 -0.059 0.000 0.341 257 Y C 0.553 176.346 175.900 -0.178 0.000 0.965 257 Y CA -0.531 57.502 58.100 -0.112 0.000 1.180 257 Y CB 1.641 40.117 38.460 0.027 0.000 1.139 257 Y HN 0.599 nan 8.280 nan 0.000 0.502 258 S N 2.867 118.362 115.700 -0.342 0.000 2.430 258 S HA 0.733 5.168 4.470 -0.058 0.000 0.289 258 S C 0.296 174.847 174.600 -0.082 0.000 1.143 258 S CA 0.038 58.095 58.200 -0.239 0.000 1.067 258 S CB -0.153 62.800 63.200 -0.411 0.000 0.964 258 S HN 0.968 nan 8.310 nan 0.000 0.485 259 G N 3.472 112.243 108.800 -0.047 0.000 3.107 259 G HA2 0.516 4.441 3.960 -0.058 0.000 0.233 259 G HA3 0.516 4.441 3.960 -0.058 0.000 0.233 259 G C -1.206 173.499 174.900 -0.325 0.000 1.168 259 G CA -0.500 44.536 45.100 -0.106 0.000 0.801 259 G HN 0.715 nan 8.290 nan 0.000 0.605 260 H N -1.430 117.675 119.070 0.058 0.000 2.908 260 H HA 0.543 5.065 4.556 -0.056 0.000 0.350 260 H C 1.306 176.597 175.328 -0.062 0.000 1.217 260 H CA -0.160 55.905 56.048 0.029 0.000 1.168 260 H CB 1.881 31.688 29.762 0.075 0.000 1.891 260 H HN 0.601 nan 8.280 nan 0.000 0.566 261 A N 0.804 123.651 122.820 0.046 0.000 1.917 261 A HA -0.149 4.137 4.320 -0.058 0.000 0.219 261 A C 2.332 179.841 177.584 -0.125 0.000 1.182 261 A CA 1.554 53.567 52.037 -0.039 0.000 0.633 261 A CB -0.955 18.034 19.000 -0.019 0.000 0.819 261 A HN 0.589 nan 8.150 nan 0.000 0.448 262 L N -0.705 120.439 121.223 -0.133 0.000 2.131 262 L HA -0.162 4.143 4.340 -0.058 0.000 0.210 262 L C 2.734 179.413 176.870 -0.320 0.000 1.092 262 L CA 1.689 56.334 54.840 -0.325 0.000 0.759 262 L CB -1.134 40.753 42.059 -0.287 0.000 0.903 262 L HN 0.390 nan 8.230 nan 0.000 0.435 263 T N 0.449 114.936 114.554 -0.112 0.000 2.708 263 T HA -0.152 4.163 4.350 -0.058 0.000 0.266 263 T C 2.003 176.634 174.700 -0.115 0.000 1.037 263 T CA 1.232 63.290 62.100 -0.069 0.000 1.146 263 T CB -0.267 68.631 68.868 0.049 0.000 0.865 263 T HN 0.193 nan 8.240 nan 0.000 0.435 264 L N 0.203 121.369 121.223 -0.095 0.000 2.027 264 L HA 0.004 4.309 4.340 -0.058 0.000 0.206 264 L C 2.549 179.292 176.870 -0.212 0.000 1.074 264 L CA 1.017 55.819 54.840 -0.065 0.000 0.745 264 L CB -0.623 41.471 42.059 0.059 0.000 0.898 264 L HN 0.210 nan 8.230 nan 0.000 0.433 265 L N -0.010 120.981 121.223 -0.386 0.000 2.042 265 L HA -0.234 4.071 4.340 -0.058 0.000 0.210 265 L C 2.795 179.278 176.870 -0.645 0.000 1.076 265 L CA 1.784 56.253 54.840 -0.619 0.000 0.749 265 L CB -0.578 40.833 42.059 -1.080 0.000 0.893 265 L HN 0.429 nan 8.230 nan 0.000 0.432 266 E N -0.515 119.284 120.200 -0.668 0.000 2.152 266 E HA -0.137 4.179 4.350 -0.058 0.000 0.192 266 E C 2.090 178.610 176.600 -0.133 0.000 0.983 266 E CA 1.266 57.489 56.400 -0.295 0.000 0.818 266 E CB -0.265 29.325 29.700 -0.183 0.000 0.758 266 E HN 0.287 nan 8.360 nan 0.000 0.467 267 V N 1.428 121.261 119.914 -0.135 0.000 2.323 267 V HA -0.210 3.876 4.120 -0.058 0.000 0.244 267 V C 2.541 178.613 176.094 -0.037 0.000 1.041 267 V CA 1.558 63.819 62.300 -0.066 0.000 1.025 267 V CB -0.343 31.455 31.823 -0.041 0.000 0.656 267 V HN 0.322 nan 8.190 nan 0.000 0.451 268 M N 0.503 120.057 119.600 -0.076 0.000 2.108 268 M HA -0.112 4.334 4.480 -0.058 0.000 0.261 268 M C 2.324 178.609 176.300 -0.025 0.000 1.066 268 M CA 2.179 57.437 55.300 -0.071 0.000 1.107 268 M CB -1.752 30.736 32.600 -0.186 0.000 1.356 268 M HN 0.459 nan 8.290 nan 0.000 0.406 269 G N -0.637 108.148 108.800 -0.025 0.000 2.408 269 G HA2 -0.170 3.756 3.960 -0.058 0.000 0.217 269 G HA3 -0.170 3.756 3.960 -0.058 0.000 0.217 269 G C 1.545 176.475 174.900 0.051 0.000 1.150 269 G CA 1.351 46.476 45.100 0.041 0.000 0.776 269 G HN 0.403 nan 8.290 nan 0.000 0.542 270 T N 1.297 115.872 114.554 0.035 0.000 2.788 270 T HA -0.017 4.298 4.350 -0.058 0.000 0.268 270 T C 2.198 176.952 174.700 0.091 0.000 1.044 270 T CA 0.656 62.791 62.100 0.058 0.000 1.139 270 T CB -0.162 68.725 68.868 0.031 0.000 0.867 270 T HN 0.143 nan 8.240 nan 0.000 0.454 271 L N 0.342 121.625 121.223 0.099 0.000 2.610 271 L HA 0.220 4.525 4.340 -0.058 0.000 0.232 271 L C 1.837 178.854 176.870 0.246 0.000 1.149 271 L CA 0.355 55.306 54.840 0.184 0.000 0.872 271 L CB -0.436 41.743 42.059 0.200 0.000 0.992 271 L HN 0.487 nan 8.230 nan 0.000 0.447 272 G N 0.577 109.472 108.800 0.159 0.000 2.136 272 G HA2 -0.248 3.677 3.960 -0.058 0.000 0.242 272 G HA3 -0.248 3.677 3.960 -0.058 0.000 0.242 272 G C 0.380 175.350 174.900 0.117 0.000 0.989 272 G CA 0.204 45.400 45.100 0.160 0.000 0.682 272 G HN 0.306 nan 8.290 nan 0.000 0.522 273 V N -2.111 117.851 119.914 0.081 0.000 2.572 273 V HA 0.529 4.615 4.120 -0.058 0.000 0.274 273 V C -1.594 174.491 176.094 -0.016 0.000 1.075 273 V CA -1.832 60.490 62.300 0.035 0.000 1.237 273 V CB 0.846 32.689 31.823 0.034 0.000 1.517 273 V HN 0.199 nan 8.190 nan 0.000 0.616 274 P HA 0.205 nan 4.420 nan 0.000 0.268 274 P C 0.121 177.379 177.300 -0.069 0.000 1.205 274 P CA 0.071 63.154 63.100 -0.027 0.000 0.771 274 P CB 1.405 33.116 31.700 0.017 0.000 0.858 275 L N 2.449 123.598 121.223 -0.124 0.000 2.452 275 L HA 0.099 4.404 4.340 -0.058 0.000 0.267 275 L C 1.510 178.342 176.870 -0.064 0.000 1.188 275 L CA 0.144 54.898 54.840 -0.143 0.000 0.821 275 L CB 0.032 41.960 42.059 -0.218 0.000 1.102 275 L HN 0.325 nan 8.230 nan 0.000 0.470 276 D N -0.277 120.101 120.400 -0.037 0.000 2.367 276 D HA 0.029 4.634 4.640 -0.058 0.000 0.207 276 D C 0.562 176.866 176.300 0.007 0.000 1.034 276 D CA 0.563 54.558 54.000 -0.009 0.000 0.861 276 D CB 0.559 41.370 40.800 0.018 0.000 0.943 276 D HN 0.703 nan 8.370 nan 0.000 0.515 277 T N -2.093 112.466 114.554 0.008 0.000 2.900 277 T HA 0.691 5.006 4.350 -0.058 0.000 0.295 277 T C -0.257 174.457 174.700 0.023 0.000 1.044 277 T CA -1.008 61.111 62.100 0.032 0.000 0.995 277 T CB 2.593 71.490 68.868 0.048 0.000 1.072 277 T HN -0.041 nan 8.240 nan 0.000 0.473 278 A N 3.168 126.008 122.820 0.033 0.000 2.477 278 A HA 0.589 4.874 4.320 -0.058 0.000 0.246 278 A C -2.302 175.287 177.584 0.009 0.000 1.078 278 A CA -1.212 50.838 52.037 0.023 0.000 0.770 278 A CB -0.886 18.138 19.000 0.041 0.000 1.011 278 A HN 0.714 nan 8.150 nan 0.000 0.494 279 P HA 0.223 nan 4.420 nan 0.000 0.267 279 P C 0.642 177.894 177.300 -0.081 0.000 1.209 279 P CA 0.487 63.605 63.100 0.031 0.000 0.763 279 P CB 0.729 32.461 31.700 0.053 0.000 0.816 280 G N 2.413 111.152 108.800 -0.102 0.000 2.621 280 G HA2 0.206 4.131 3.960 -0.058 0.000 0.271 280 G HA3 0.206 4.131 3.960 -0.058 0.000 0.271 280 G C -0.828 173.950 174.900 -0.203 0.000 1.236 280 G CA -0.395 44.568 45.100 -0.228 0.000 0.958 280 G HN 0.298 nan 8.290 nan 0.000 0.512 281 Y N -0.276 119.986 120.300 -0.064 0.000 2.702 281 Y HA 0.251 4.761 4.550 -0.066 0.000 0.336 281 Y C 1.420 177.270 175.900 -0.085 0.000 1.235 281 Y CA 0.666 58.715 58.100 -0.086 0.000 1.492 281 Y CB 0.420 38.856 38.460 -0.040 0.000 1.308 281 Y HN 1.003 nan 8.280 nan 0.000 0.589 282 A N 1.651 124.519 122.820 0.080 0.000 2.847 282 A HA -0.251 4.034 4.320 -0.058 0.000 0.263 282 A C 0.839 178.390 177.584 -0.055 0.000 1.391 282 A CA 0.759 52.801 52.037 0.009 0.000 0.866 282 A CB -2.154 16.855 19.000 0.015 0.000 1.057 282 A HN 0.540 nan 8.150 nan 0.000 0.673 283 S N 1.311 116.965 115.700 -0.077 0.000 2.573 283 S HA 0.458 4.893 4.470 -0.058 0.000 0.277 283 S C 0.424 174.937 174.600 -0.144 0.000 1.346 283 S CA 0.379 58.484 58.200 -0.157 0.000 1.034 283 S CB 0.320 63.454 63.200 -0.110 0.000 0.879 283 S HN 1.086 nan 8.310 nan 0.000 0.528 284 N N 0.274 118.821 118.700 -0.255 0.000 2.598 284 N HA 0.499 5.205 4.740 -0.058 0.000 0.263 284 N C -1.870 173.559 175.510 -0.135 0.000 1.254 284 N CA -0.840 52.128 53.050 -0.137 0.000 0.863 284 N CB 1.244 39.658 38.487 -0.122 0.000 1.586 284 N HN 0.442 nan 8.380 nan 0.000 0.491 285 L N -1.944 119.296 121.223 0.028 0.000 2.401 285 L HA 0.819 5.125 4.340 -0.058 0.000 0.266 285 L C -1.126 175.795 176.870 0.084 0.000 0.991 285 L CA -0.587 54.319 54.840 0.111 0.000 0.818 285 L CB 1.903 44.115 42.059 0.254 0.000 1.321 285 L HN 0.525 nan 8.230 nan 0.000 0.413 286 E N 3.193 123.448 120.200 0.092 0.000 2.234 286 E HA 0.667 4.982 4.350 -0.058 0.000 0.266 286 E C -1.174 175.493 176.600 0.112 0.000 0.877 286 E CA -0.431 56.010 56.400 0.068 0.000 0.758 286 E CB 2.247 31.985 29.700 0.063 0.000 1.170 286 E HN 0.694 nan 8.360 nan 0.000 0.415 287 M N 2.260 121.914 119.600 0.090 0.000 2.088 287 M HA 0.311 4.756 4.480 -0.058 0.000 0.346 287 M C -0.498 175.847 176.300 0.075 0.000 1.111 287 M CA -0.190 55.185 55.300 0.125 0.000 1.017 287 M CB 1.039 33.729 32.600 0.151 0.000 1.568 287 M HN 0.330 nan 8.290 nan 0.000 0.445 288 E N 2.860 123.127 120.200 0.111 0.000 2.166 288 E HA 0.467 4.783 4.350 -0.058 0.000 0.275 288 E C -1.401 175.212 176.600 0.023 0.000 0.941 288 E CA -0.797 55.597 56.400 -0.009 0.000 0.784 288 E CB 2.345 32.083 29.700 0.064 0.000 1.115 288 E HN 0.387 nan 8.360 nan 0.000 0.399 289 L N 4.150 125.324 121.223 -0.081 0.000 2.313 289 L HA 0.399 4.705 4.340 -0.058 0.000 0.283 289 L C -1.748 175.042 176.870 -0.134 0.000 1.013 289 L CA -0.379 54.491 54.840 0.049 0.000 0.816 289 L CB 0.358 42.526 42.059 0.183 0.000 1.236 289 L HN 0.436 nan 8.230 nan 0.000 0.419 290 Y N 3.732 124.094 120.300 0.104 0.000 2.468 290 Y HA 0.558 5.072 4.550 -0.060 0.000 0.342 290 Y C -0.157 175.771 175.900 0.048 0.000 1.021 290 Y CA -0.581 57.556 58.100 0.061 0.000 1.079 290 Y CB 1.826 40.298 38.460 0.020 0.000 1.226 290 Y HN 0.476 nan 8.280 nan 0.000 0.460 291 K N 2.424 122.902 120.400 0.129 0.000 2.376 291 K HA 0.263 4.548 4.320 -0.058 0.000 0.257 291 K C -1.856 174.692 176.600 -0.088 0.000 0.939 291 K CA -0.562 55.659 56.287 -0.110 0.000 0.809 291 K CB 1.169 33.619 32.500 -0.085 0.000 1.121 291 K HN 0.724 nan 8.250 nan 0.000 0.425 292 D N 3.948 124.241 120.400 -0.178 0.000 2.375 292 D HA 0.268 4.873 4.640 -0.058 0.000 0.259 292 D C 0.517 176.725 176.300 -0.154 0.000 1.235 292 D CA 0.644 54.579 54.000 -0.109 0.000 0.924 292 D CB 0.949 41.712 40.800 -0.062 0.000 1.143 292 D HN 0.889 nan 8.370 nan 0.000 0.529 293 G N 3.559 112.279 108.800 -0.133 0.000 2.574 293 G HA2 -0.431 3.495 3.960 -0.058 0.000 0.301 293 G HA3 -0.431 3.495 3.960 -0.058 0.000 0.301 293 G C 0.782 175.567 174.900 -0.191 0.000 1.166 293 G CA 0.795 45.827 45.100 -0.114 0.000 0.971 293 G HN 0.602 nan 8.290 nan 0.000 0.542 294 D N 0.256 120.573 120.400 -0.138 0.000 2.349 294 D HA 0.615 5.220 4.640 -0.058 0.000 0.214 294 D C 1.088 177.296 176.300 -0.154 0.000 1.063 294 D CA 0.731 54.676 54.000 -0.093 0.000 0.847 294 D CB -0.094 40.721 40.800 0.025 0.000 0.933 294 D HN 0.736 nan 8.370 nan 0.000 0.513 295 I N 0.745 121.159 120.570 -0.259 0.000 2.315 295 I HA 0.378 4.514 4.170 -0.058 0.000 0.291 295 I C -1.012 174.909 176.117 -0.328 0.000 1.006 295 I CA -0.827 60.374 61.300 -0.166 0.000 1.265 295 I CB 1.101 39.050 38.000 -0.085 0.000 1.387 295 I HN 0.106 nan 8.210 nan 0.000 0.475 296 Y N 3.994 124.319 120.300 0.042 0.000 2.335 296 Y HA 0.496 5.011 4.550 -0.059 0.000 0.338 296 Y C 0.571 176.511 175.900 0.068 0.000 0.977 296 Y CA -0.744 57.393 58.100 0.061 0.000 1.114 296 Y CB 2.054 40.542 38.460 0.046 0.000 1.182 296 Y HN 0.531 nan 8.280 nan 0.000 0.463 297 T N -0.263 114.425 114.554 0.224 0.000 2.907 297 T HA 0.862 5.177 4.350 -0.058 0.000 0.292 297 T C -1.123 173.717 174.700 0.234 0.000 1.043 297 T CA -0.845 61.355 62.100 0.167 0.000 1.003 297 T CB 1.601 70.514 68.868 0.074 0.000 1.084 297 T HN 0.297 nan 8.240 nan 0.000 0.483 298 V N 1.752 121.767 119.914 0.169 0.000 2.735 298 V HA 0.650 4.735 4.120 -0.058 0.000 0.310 298 V C -0.381 175.797 176.094 0.141 0.000 1.061 298 V CA -0.958 61.456 62.300 0.189 0.000 0.913 298 V CB 1.975 33.887 31.823 0.147 0.000 1.005 298 V HN 0.941 nan 8.190 nan 0.000 0.428 299 K N 3.438 123.956 120.400 0.196 0.000 2.385 299 K HA 0.684 4.969 4.320 -0.058 0.000 0.248 299 K C -1.576 175.173 176.600 0.249 0.000 0.955 299 K CA -0.809 55.559 56.287 0.135 0.000 0.816 299 K CB 2.980 35.464 32.500 -0.027 0.000 1.250 299 K HN 0.416 nan 8.250 nan 0.000 0.434 300 L N 2.352 123.744 121.223 0.281 0.000 2.349 300 L HA 0.470 4.775 4.340 -0.058 0.000 0.278 300 L C -1.043 176.041 176.870 0.358 0.000 0.996 300 L CA -0.686 54.318 54.840 0.273 0.000 0.825 300 L CB 1.510 43.683 42.059 0.190 0.000 1.243 300 L HN 0.609 nan 8.230 nan 0.000 0.412 301 R N 3.693 124.351 120.500 0.264 0.000 2.494 301 R HA 0.395 4.700 4.340 -0.058 0.000 0.305 301 R C -1.998 174.385 176.300 0.139 0.000 0.959 301 R CA -0.501 55.669 56.100 0.118 0.000 0.864 301 R CB 1.808 32.083 30.300 -0.041 0.000 1.159 301 R HN 0.535 nan 8.270 nan 0.000 0.446 302 Y N 4.856 125.151 120.300 -0.009 0.000 2.346 302 Y HA 0.229 4.752 4.550 -0.045 0.000 0.332 302 Y C -0.641 175.239 175.900 -0.034 0.000 0.985 302 Y CA -0.858 57.237 58.100 -0.009 0.000 1.112 302 Y CB 1.257 39.722 38.460 0.007 0.000 1.170 302 Y HN 0.828 nan 8.280 nan 0.000 0.447 303 N N 4.336 122.599 118.700 -0.728 0.000 2.716 303 N HA -0.204 4.501 4.740 -0.058 0.000 0.250 303 N C 0.842 176.206 175.510 -0.244 0.000 1.033 303 N CA 1.854 54.594 53.050 -0.516 0.000 0.727 303 N CB -1.150 36.975 38.487 -0.602 0.000 0.950 303 N HN 1.399 nan 8.380 nan 0.000 0.541 304 G N -2.926 105.751 108.800 -0.206 0.000 2.157 304 G HA2 -0.307 3.619 3.960 -0.058 0.000 0.248 304 G HA3 -0.307 3.619 3.960 -0.058 0.000 0.248 304 G C -0.221 174.572 174.900 -0.179 0.000 0.979 304 G CA 0.608 45.601 45.100 -0.179 0.000 0.650 304 G HN 0.554 nan 8.290 nan 0.000 0.529 305 K N -0.831 119.482 120.400 -0.144 0.000 2.427 305 K HA 0.617 4.902 4.320 -0.058 0.000 0.252 305 K C -0.561 176.001 176.600 -0.063 0.000 0.931 305 K CA -1.065 55.163 56.287 -0.098 0.000 0.793 305 K CB 1.452 33.957 32.500 0.007 0.000 1.211 305 K HN 0.318 nan 8.250 nan 0.000 0.426 306 Y N 0.228 120.574 120.300 0.077 0.000 2.480 306 Y HA 0.297 4.818 4.550 -0.048 0.000 0.338 306 Y C 0.751 176.698 175.900 0.079 0.000 1.220 306 Y CA -0.330 57.821 58.100 0.084 0.000 1.430 306 Y CB 0.684 39.186 38.460 0.070 0.000 1.311 306 Y HN 0.265 nan 8.280 nan 0.000 0.575 307 V N 2.267 122.345 119.914 0.275 0.000 2.495 307 V HA 0.578 4.664 4.120 -0.058 0.000 0.298 307 V C -0.122 176.044 176.094 0.119 0.000 1.031 307 V CA -1.474 60.924 62.300 0.163 0.000 0.871 307 V CB 1.178 33.085 31.823 0.139 0.000 0.988 307 V HN 0.665 nan 8.190 nan 0.000 0.432 308 K N 5.441 125.886 120.400 0.074 0.000 2.263 308 K HA 0.657 4.942 4.320 -0.058 0.000 0.282 308 K C -0.442 176.163 176.600 0.007 0.000 1.089 308 K CA -0.287 56.019 56.287 0.031 0.000 0.907 308 K CB 0.073 32.585 32.500 0.020 0.000 1.148 308 K HN 0.689 nan 8.250 nan 0.000 0.470 309 L N 2.823 124.033 121.223 -0.022 0.000 2.464 309 L HA 0.170 4.475 4.340 -0.058 0.000 0.264 309 L C -1.109 175.680 176.870 -0.134 0.000 1.199 309 L CA -1.846 52.944 54.840 -0.084 0.000 0.818 309 L CB 1.146 43.107 42.059 -0.163 0.000 1.102 309 L HN 0.468 nan 8.230 nan 0.000 0.473 310 P HA -0.152 nan 4.420 nan 0.000 0.219 310 P C 1.298 178.493 177.300 -0.175 0.000 1.146 310 P CA 1.248 64.270 63.100 -0.129 0.000 0.808 310 P CB 0.042 31.697 31.700 -0.075 0.000 0.779 311 I N -6.760 113.621 120.570 -0.314 0.000 3.684 311 I HA 0.164 4.299 4.170 -0.058 0.000 0.304 311 I C 0.890 176.922 176.117 -0.142 0.000 1.278 311 I CA 0.218 61.374 61.300 -0.239 0.000 1.272 311 I CB -0.541 37.256 38.000 -0.339 0.000 1.029 311 I HN -0.188 nan 8.210 nan 0.000 0.458 312 M N 2.334 121.859 119.600 -0.124 0.000 2.359 312 M HA 0.242 4.688 4.480 -0.058 0.000 0.322 312 M C -0.049 176.216 176.300 -0.058 0.000 1.166 312 M CA -0.622 54.631 55.300 -0.079 0.000 1.067 312 M CB 0.987 33.548 32.600 -0.065 0.000 1.523 312 M HN 0.184 nan 8.290 nan 0.000 0.467 313 D N 1.044 121.413 120.400 -0.052 0.000 2.478 313 D HA 0.291 4.896 4.640 -0.058 0.000 0.274 313 D C 0.908 177.184 176.300 -0.040 0.000 1.234 313 D CA -0.377 53.598 54.000 -0.043 0.000 1.069 313 D CB 0.214 40.989 40.800 -0.043 0.000 1.113 313 D HN 0.516 nan 8.370 nan 0.000 0.571 314 K N -0.571 119.809 120.400 -0.033 0.000 2.360 314 K HA -0.121 4.164 4.320 -0.058 0.000 0.201 314 K C 1.410 177.989 176.600 -0.035 0.000 1.046 314 K CA 1.488 57.759 56.287 -0.026 0.000 0.945 314 K CB -1.352 31.136 32.500 -0.020 0.000 0.750 314 K HN 0.615 nan 8.250 nan 0.000 0.464 315 N N 0.697 119.363 118.700 -0.057 0.000 2.268 315 N HA 0.020 4.725 4.740 -0.058 0.000 0.204 315 N C -0.749 174.685 175.510 -0.127 0.000 1.124 315 N CA -0.173 52.825 53.050 -0.086 0.000 0.838 315 N CB 0.408 38.833 38.487 -0.102 0.000 0.994 315 N HN 0.327 nan 8.380 nan 0.000 0.489 316 N N 0.848 119.495 118.700 -0.088 0.000 2.740 316 N HA -0.150 4.556 4.740 -0.058 0.000 0.248 316 N C -1.119 174.311 175.510 -0.133 0.000 1.062 316 N CA 1.202 54.199 53.050 -0.089 0.000 0.704 316 N CB -1.548 36.891 38.487 -0.079 0.000 0.968 316 N HN 0.435 nan 8.380 nan 0.000 0.547 317 S N -1.675 113.961 115.700 -0.106 0.000 2.564 317 S HA 0.852 5.287 4.470 -0.058 0.000 0.274 317 S C 0.030 174.597 174.600 -0.054 0.000 1.124 317 S CA -0.308 57.835 58.200 -0.096 0.000 0.869 317 S CB 3.097 66.215 63.200 -0.137 0.000 1.105 317 S HN 0.697 nan 8.310 nan 0.000 0.472 318 C N 0.215 119.502 119.300 -0.023 0.000 3.241 318 C HA 0.930 5.355 4.460 -0.058 0.000 0.312 318 C C 0.297 175.303 174.990 0.028 0.000 1.350 318 C CA -0.356 58.657 59.018 -0.009 0.000 1.415 318 C CB 0.826 28.551 27.740 -0.024 0.000 1.770 318 C HN 1.320 nan 8.230 nan 0.000 0.466 319 S N 0.790 116.512 115.700 0.036 0.000 2.593 319 S HA 0.315 4.750 4.470 -0.058 0.000 0.269 319 S C 0.705 175.355 174.600 0.085 0.000 1.334 319 S CA -0.149 58.093 58.200 0.070 0.000 1.015 319 S CB 0.704 63.943 63.200 0.064 0.000 0.912 319 S HN 1.457 nan 8.310 nan 0.000 0.541 320 L N 1.031 122.323 121.223 0.115 0.000 2.083 320 L HA -0.036 4.270 4.340 -0.058 0.000 0.209 320 L C 1.757 178.666 176.870 0.066 0.000 1.083 320 L CA 1.959 56.854 54.840 0.092 0.000 0.752 320 L CB -1.162 40.944 42.059 0.079 0.000 0.899 320 L HN 0.767 nan 8.230 nan 0.000 0.433 321 D N 0.101 120.539 120.400 0.064 0.000 2.104 321 D HA -0.210 4.395 4.640 -0.058 0.000 0.194 321 D C 2.192 178.526 176.300 0.057 0.000 0.994 321 D CA 1.684 55.714 54.000 0.050 0.000 0.830 321 D CB -0.247 40.583 40.800 0.049 0.000 0.959 321 D HN 0.513 nan 8.370 nan 0.000 0.452 322 A N 0.929 123.784 122.820 0.058 0.000 1.902 322 A HA -0.114 4.172 4.320 -0.058 0.000 0.217 322 A C 2.309 179.949 177.584 0.093 0.000 1.181 322 A CA 0.766 52.837 52.037 0.058 0.000 0.623 322 A CB -0.756 18.261 19.000 0.029 0.000 0.818 322 A HN 0.246 nan 8.150 nan 0.000 0.443 323 L N -0.321 120.960 121.223 0.096 0.000 2.046 323 L HA -0.201 4.105 4.340 -0.058 0.000 0.208 323 L C 2.203 179.172 176.870 0.164 0.000 1.077 323 L CA 1.572 56.500 54.840 0.146 0.000 0.747 323 L CB -0.547 41.585 42.059 0.122 0.000 0.896 323 L HN 0.429 nan 8.230 nan 0.000 0.432 324 N N 0.700 119.463 118.700 0.105 0.000 2.069 324 N HA -0.223 4.482 4.740 -0.058 0.000 0.191 324 N C 1.958 177.520 175.510 0.086 0.000 1.031 324 N CA 2.215 55.312 53.050 0.079 0.000 0.852 324 N CB -0.333 38.181 38.487 0.045 0.000 1.018 324 N HN 0.350 nan 8.380 nan 0.000 0.423 325 K N 0.792 121.248 120.400 0.093 0.000 2.097 325 K HA -0.163 4.122 4.320 -0.058 0.000 0.206 325 K C 2.031 178.708 176.600 0.129 0.000 1.049 325 K CA 1.370 57.710 56.287 0.088 0.000 0.933 325 K CB -1.407 31.140 32.500 0.079 0.000 0.717 325 K HN 0.302 nan 8.250 nan 0.000 0.442 326 Y N 0.241 120.557 120.300 0.026 0.000 2.114 326 Y HA -0.160 4.355 4.550 -0.058 0.000 0.284 326 Y C 2.437 178.362 175.900 0.043 0.000 1.143 326 Y CA 2.412 60.531 58.100 0.031 0.000 1.135 326 Y CB -0.344 38.139 38.460 0.039 0.000 0.980 326 Y HN 0.271 nan 8.280 nan 0.000 0.499 327 M N 0.714 120.336 119.600 0.035 0.000 2.117 327 M HA -0.158 4.287 4.480 -0.058 0.000 0.262 327 M C 2.336 178.622 176.300 -0.023 0.000 1.065 327 M CA 2.529 57.810 55.300 -0.031 0.000 1.114 327 M CB -1.138 31.495 32.600 0.055 0.000 1.361 327 M HN 0.418 nan 8.290 nan 0.000 0.408 328 Q N -0.473 119.329 119.800 0.004 0.000 2.096 328 Q HA -0.180 4.126 4.340 -0.058 0.000 0.204 328 Q C 2.253 178.228 176.000 -0.041 0.000 0.982 328 Q CA 2.766 58.568 55.803 -0.002 0.000 0.850 328 Q CB -1.995 26.748 28.738 0.010 0.000 0.901 328 Q HN 0.870 nan 8.270 nan 0.000 0.422 329 S N -0.195 115.467 115.700 -0.063 0.000 2.383 329 S HA -0.084 4.352 4.470 -0.058 0.000 0.227 329 S C 2.098 176.591 174.600 -0.178 0.000 1.026 329 S CA 1.294 59.432 58.200 -0.103 0.000 0.981 329 S CB -0.470 62.687 63.200 -0.072 0.000 0.818 329 S HN 0.651 nan 8.310 nan 0.000 0.472 330 I N 2.369 122.820 120.570 -0.198 0.000 2.252 330 I HA -0.166 3.970 4.170 -0.058 0.000 0.245 330 I C 2.464 178.483 176.117 -0.164 0.000 1.102 330 I CA 1.128 62.320 61.300 -0.179 0.000 1.385 330 I CB -0.587 37.344 38.000 -0.116 0.000 1.064 330 I HN 0.291 nan 8.210 nan 0.000 0.414 331 N N 1.023 119.690 118.700 -0.055 0.000 2.069 331 N HA -0.206 4.499 4.740 -0.058 0.000 0.191 331 N C 1.735 177.178 175.510 -0.113 0.000 1.031 331 N CA 1.497 54.537 53.050 -0.016 0.000 0.852 331 N CB -0.328 38.212 38.487 0.087 0.000 1.018 331 N HN 0.467 nan 8.380 nan 0.000 0.423 332 E N 0.712 120.839 120.200 -0.122 0.000 2.106 332 E HA -0.131 4.185 4.350 -0.058 0.000 0.192 332 E C 1.869 178.335 176.600 -0.224 0.000 0.984 332 E CA 0.693 57.013 56.400 -0.133 0.000 0.806 332 E CB -0.010 29.627 29.700 -0.105 0.000 0.750 332 E HN 0.346 nan 8.360 nan 0.000 0.458 333 K N 0.295 120.480 120.400 -0.358 0.000 2.097 333 K HA -0.137 4.148 4.320 -0.058 0.000 0.206 333 K C 0.866 177.024 176.600 -0.736 0.000 1.049 333 K CA 1.183 57.112 56.287 -0.597 0.000 0.933 333 K CB 0.044 32.036 32.500 -0.847 0.000 0.717 333 K HN 0.065 nan 8.250 nan 0.000 0.442 334 F N 0.665 120.391 119.950 -0.374 0.000 2.653 334 F HA 0.206 4.698 4.527 -0.058 0.000 0.304 334 F C 0.833 176.483 175.800 -0.248 0.000 1.092 334 F CA -0.106 57.647 58.000 -0.413 0.000 1.279 334 F CB -0.291 38.192 39.000 -0.861 0.000 1.044 334 F HN -0.025 nan 8.300 nan 0.000 0.564 335 Q N 1.683 121.443 119.800 -0.067 0.000 2.330 335 Q HA 0.480 4.785 4.340 -0.058 0.000 0.279 335 Q C 0.231 176.236 176.000 0.008 0.000 1.024 335 Q CA 0.236 56.035 55.803 -0.006 0.000 0.900 335 Q CB -0.695 28.024 28.738 -0.032 0.000 1.221 335 Q HN 0.480 nan 8.270 nan 0.000 0.396 336 K N 0.412 120.833 120.400 0.034 0.000 2.249 336 K HA 0.599 4.885 4.320 -0.058 0.000 0.280 336 K C 0.293 176.884 176.600 -0.015 0.000 1.033 336 K CA 0.133 56.439 56.287 0.032 0.000 0.946 336 K CB -0.361 32.174 32.500 0.058 0.000 1.005 336 K HN 1.689 nan 8.250 nan 0.000 0.469 337 H N 0.078 119.132 119.070 -0.027 0.000 3.015 337 H HA 0.515 5.036 4.556 -0.058 0.000 0.268 337 H C 0.685 175.894 175.328 -0.200 0.000 1.113 337 H CA 0.280 56.257 56.048 -0.118 0.000 1.479 337 H CB -1.135 28.567 29.762 -0.100 0.000 1.493 337 H HN 1.247 nan 8.280 nan 0.000 0.486 338 H N 1.359 120.287 119.070 -0.236 0.000 2.629 338 H HA 0.568 5.090 4.556 -0.058 0.000 0.357 338 H C -0.684 174.360 175.328 -0.473 0.000 1.121 338 H CA 0.365 56.273 56.048 -0.233 0.000 1.406 338 H CB 0.341 29.995 29.762 -0.180 0.000 1.456 338 H HN 1.011 nan 8.280 nan 0.000 0.579 339 H N -0.116 118.841 119.070 -0.188 0.000 2.821 339 H HA 0.374 4.896 4.556 -0.058 0.000 0.373 339 H C -0.470 174.566 175.328 -0.487 0.000 1.165 339 H CA -0.664 55.210 56.048 -0.290 0.000 1.154 339 H CB 1.355 30.964 29.762 -0.255 0.000 1.765 339 H HN 0.835 nan 8.280 nan 0.000 0.549 340 H N 0.675 119.653 119.070 -0.154 0.000 2.500 340 H HA 0.322 4.844 4.556 -0.058 0.000 0.351 340 H C -0.327 174.728 175.328 -0.455 0.000 1.281 340 H CA -0.060 55.874 56.048 -0.189 0.000 1.368 340 H CB 1.140 30.873 29.762 -0.048 0.000 1.616 340 H HN 0.692 nan 8.280 nan 0.000 0.591 341 H N -1.837 117.359 119.070 0.210 0.000 2.941 341 H HA 0.171 4.692 4.556 -0.058 0.000 0.344 341 H C 0.180 175.582 175.328 0.123 0.000 1.235 341 H CA -0.712 55.421 56.048 0.141 0.000 1.149 341 H CB 1.237 31.064 29.762 0.108 0.000 1.885 341 H HN 0.540 nan 8.280 nan 0.000 0.558 342 H N 0.000 119.179 119.070 0.181 0.000 2.539 342 H HA 0.000 4.521 4.556 -0.058 0.000 0.296 342 H CA 0.000 56.106 56.048 0.097 0.000 1.023 342 H CB 0.000 29.802 29.762 0.066 0.000 1.292 342 H HN 0.000 nan 8.280 nan 0.000 0.496