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 3bzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLKYFHT SVSRPGRGEP RFISVGYVDD TQFVRFDNDA ASPRMVPRAP DATA SEQUENCE WMEQEGSEYW DRETRSARDT AQIFRVNLRT LRGYYNQSEA GSHTLQWMHG DATA SEQUENCE cELGPDRRFL RGYEQFAYDG KDYLTLNEDL RSWTAVDTAA QISEQKSNDA DATA SEQUENCE SEAEHQRAYL EDTcVEWLHK YLEKGKETLL HLEPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQQD GEGHTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPEPV TLRWKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.833 174.900 -0.111 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 2 S N 1.466 117.036 115.700 -0.216 0.000 2.563 2 S HA 0.513 4.974 4.470 -0.015 0.000 0.294 2 S C -0.454 173.905 174.600 -0.401 0.000 1.279 2 S CA 0.384 58.459 58.200 -0.208 0.000 1.069 2 S CB -0.152 62.949 63.200 -0.166 0.000 0.828 2 S HN 0.519 nan 8.310 nan 0.000 0.497 3 H N -0.078 119.003 119.070 0.018 0.000 3.003 3 H HA 0.494 5.041 4.556 -0.016 0.000 0.327 3 H C -0.869 174.484 175.328 0.041 0.000 1.353 3 H CA -0.628 55.443 56.048 0.039 0.000 1.142 3 H CB 1.680 31.467 29.762 0.042 0.000 1.864 3 H HN 0.691 nan 8.280 nan 0.000 0.529 4 S N 1.141 116.979 115.700 0.229 0.000 2.537 4 S HA 0.519 4.980 4.470 -0.015 0.000 0.270 4 S C -1.790 172.929 174.600 0.199 0.000 1.142 4 S CA -0.879 57.428 58.200 0.179 0.000 0.870 4 S CB 2.406 65.707 63.200 0.168 0.000 1.112 4 S HN 0.343 nan 8.310 nan 0.000 0.466 5 L N 1.850 123.198 121.223 0.209 0.000 2.319 5 L HA 0.708 5.039 4.340 -0.015 0.000 0.281 5 L C -1.089 175.940 176.870 0.266 0.000 1.005 5 L CA -0.159 54.841 54.840 0.266 0.000 0.828 5 L CB 0.822 43.084 42.059 0.340 0.000 1.227 5 L HN 0.877 nan 8.230 nan 0.000 0.415 6 K N 4.884 125.409 120.400 0.207 0.000 2.422 6 K HA 0.528 4.839 4.320 -0.015 0.000 0.251 6 K C -1.736 174.753 176.600 -0.185 0.000 0.933 6 K CA -0.635 55.697 56.287 0.076 0.000 0.798 6 K CB 2.391 34.979 32.500 0.147 0.000 1.238 6 K HN 0.338 nan 8.250 nan 0.000 0.428 7 Y N 0.838 120.834 120.300 -0.507 0.000 2.485 7 Y HA 0.483 5.024 4.550 -0.016 0.000 0.345 7 Y C -0.709 174.500 175.900 -1.152 0.000 0.998 7 Y CA -0.769 56.901 58.100 -0.716 0.000 1.059 7 Y CB 1.455 39.389 38.460 -0.877 0.000 1.234 7 Y HN 0.395 nan 8.280 nan 0.000 0.461 8 F N 2.684 122.377 119.950 -0.429 0.000 2.499 8 F HA 0.412 4.931 4.527 -0.014 0.000 0.333 8 F C -0.375 175.170 175.800 -0.425 0.000 1.138 8 F CA -0.852 56.958 58.000 -0.317 0.000 0.945 8 F CB 1.072 40.029 39.000 -0.071 0.000 1.181 8 F HN 0.414 nan 8.300 nan 0.000 0.435 9 H N 1.986 121.122 119.070 0.109 0.000 2.505 9 H HA 0.528 5.075 4.556 -0.016 0.000 0.338 9 H C -0.762 174.630 175.328 0.105 0.000 1.057 9 H CA -0.628 55.433 56.048 0.022 0.000 1.202 9 H CB 2.055 31.920 29.762 0.172 0.000 1.466 9 H HN 0.447 nan 8.280 nan 0.000 0.499 10 T N 1.699 116.245 114.554 -0.013 0.000 2.861 10 T HA 0.299 4.640 4.350 -0.015 0.000 0.287 10 T C -0.132 174.615 174.700 0.078 0.000 1.003 10 T CA -0.724 61.446 62.100 0.117 0.000 0.977 10 T CB 2.066 70.982 68.868 0.079 0.000 0.996 10 T HN 0.471 nan 8.240 nan 0.000 0.448 11 S N 1.997 117.894 115.700 0.327 0.000 2.594 11 S HA 0.683 5.144 4.470 -0.015 0.000 0.296 11 S C -1.099 173.677 174.600 0.293 0.000 1.124 11 S CA -0.536 57.913 58.200 0.414 0.000 1.011 11 S CB 0.671 64.314 63.200 0.737 0.000 1.016 11 S HN 0.501 nan 8.310 nan 0.000 0.485 12 V N 5.008 125.056 119.914 0.223 0.000 2.443 12 V HA 0.471 4.582 4.120 -0.015 0.000 0.293 12 V C 0.193 176.372 176.094 0.140 0.000 1.021 12 V CA -0.867 61.525 62.300 0.154 0.000 0.848 12 V CB 1.578 33.461 31.823 0.100 0.000 0.998 12 V HN 0.987 nan 8.190 nan 0.000 0.424 13 S N 5.671 121.453 115.700 0.136 0.000 2.564 13 S HA 0.547 5.008 4.470 -0.015 0.000 0.278 13 S C -0.104 174.539 174.600 0.072 0.000 1.333 13 S CA -0.713 57.557 58.200 0.117 0.000 1.048 13 S CB 0.576 63.862 63.200 0.143 0.000 0.900 13 S HN 0.750 nan 8.310 nan 0.000 0.505 14 R N 2.271 122.811 120.500 0.066 0.000 2.467 14 R HA 0.315 4.646 4.340 -0.015 0.000 0.299 14 R C -2.600 173.726 176.300 0.043 0.000 1.120 14 R CA -1.969 54.156 56.100 0.042 0.000 0.940 14 R CB 1.157 31.482 30.300 0.041 0.000 1.161 14 R HN 0.384 nan 8.270 nan 0.000 0.506 15 P HA -0.116 nan 4.420 nan 0.000 0.216 15 P C 1.044 178.361 177.300 0.030 0.000 1.153 15 P CA 1.323 64.447 63.100 0.040 0.000 0.848 15 P CB 0.286 32.011 31.700 0.041 0.000 0.787 16 G N -1.110 107.703 108.800 0.023 0.000 3.605 16 G HA2 0.069 4.020 3.960 -0.015 0.000 0.277 16 G HA3 0.069 4.020 3.960 -0.015 0.000 0.277 16 G C 0.598 175.508 174.900 0.018 0.000 1.093 16 G CA -0.144 44.967 45.100 0.018 0.000 0.821 16 G HN 0.087 nan 8.290 nan 0.000 0.532 17 R N 0.322 120.835 120.500 0.022 0.000 2.748 17 R HA 0.487 4.818 4.340 -0.015 0.000 0.395 17 R C 1.140 177.457 176.300 0.028 0.000 1.128 17 R CA 0.084 56.197 56.100 0.022 0.000 1.042 17 R CB 0.489 30.802 30.300 0.021 0.000 1.392 17 R HN 0.397 nan 8.270 nan 0.000 0.582 18 G N 0.503 109.320 108.800 0.028 0.000 2.584 18 G HA2 -0.287 3.664 3.960 -0.015 0.000 0.229 18 G HA3 -0.287 3.664 3.960 -0.015 0.000 0.229 18 G C -0.686 174.240 174.900 0.044 0.000 1.320 18 G CA -0.693 44.426 45.100 0.032 0.000 0.891 18 G HN 0.337 nan 8.290 nan 0.000 0.573 19 E N 2.392 122.622 120.200 0.050 0.000 2.383 19 E HA 0.370 4.711 4.350 -0.015 0.000 0.264 19 E C -1.646 175.008 176.600 0.090 0.000 1.050 19 E CA -0.740 55.699 56.400 0.065 0.000 0.896 19 E CB 0.596 30.334 29.700 0.063 0.000 0.982 19 E HN 0.435 nan 8.360 nan 0.000 0.424 20 P HA -0.056 nan 4.420 nan 0.000 0.271 20 P C -0.541 176.869 177.300 0.183 0.000 1.233 20 P CA -0.021 63.167 63.100 0.146 0.000 0.789 20 P CB 0.573 32.381 31.700 0.180 0.000 0.951 21 R N 1.184 121.795 120.500 0.185 0.000 2.410 21 R HA 0.419 4.750 4.340 -0.015 0.000 0.288 21 R C -1.279 175.204 176.300 0.305 0.000 1.051 21 R CA -0.448 55.771 56.100 0.198 0.000 1.021 21 R CB 0.020 30.397 30.300 0.128 0.000 1.032 21 R HN 0.518 nan 8.270 nan 0.000 0.481 22 F N 5.021 125.086 119.950 0.192 0.000 2.585 22 F HA 0.493 5.013 4.527 -0.011 0.000 0.319 22 F C -1.186 174.803 175.800 0.315 0.000 1.165 22 F CA -0.679 57.467 58.000 0.244 0.000 0.949 22 F CB 1.153 40.289 39.000 0.226 0.000 1.218 22 F HN 0.315 nan 8.300 nan 0.000 0.453 23 I N 4.404 124.761 120.570 -0.356 0.000 2.545 23 I HA 0.472 4.633 4.170 -0.015 0.000 0.292 23 I C -0.822 175.138 176.117 -0.262 0.000 1.040 23 I CA -0.702 60.529 61.300 -0.115 0.000 1.068 23 I CB 2.298 40.271 38.000 -0.044 0.000 1.251 23 I HN 0.430 nan 8.210 nan 0.000 0.424 24 S N 4.537 120.260 115.700 0.038 0.000 2.594 24 S HA 0.638 5.099 4.470 -0.015 0.000 0.296 24 S C -0.607 174.018 174.600 0.042 0.000 1.124 24 S CA -0.678 57.564 58.200 0.070 0.000 1.011 24 S CB 2.186 65.591 63.200 0.342 0.000 1.016 24 S HN 0.466 nan 8.310 nan 0.000 0.485 25 V N 0.577 120.465 119.914 -0.043 0.000 2.540 25 V HA 1.030 5.141 4.120 -0.015 0.000 0.302 25 V C 0.107 176.070 176.094 -0.219 0.000 1.035 25 V CA -0.677 61.553 62.300 -0.117 0.000 0.873 25 V CB 1.321 33.093 31.823 -0.086 0.000 0.992 25 V HN 0.860 nan 8.190 nan 0.000 0.428 26 G N 3.262 111.734 108.800 -0.547 0.000 2.416 26 G HA2 0.681 4.632 3.960 -0.015 0.000 0.324 26 G HA3 0.681 4.632 3.960 -0.015 0.000 0.324 26 G C -1.699 172.876 174.900 -0.541 0.000 1.194 26 G CA -0.617 43.923 45.100 -0.932 0.000 0.922 26 G HN 0.695 nan 8.290 nan 0.000 0.467 27 Y N 0.658 120.984 120.300 0.042 0.000 2.485 27 Y HA 0.512 5.052 4.550 -0.016 0.000 0.345 27 Y C -0.041 176.042 175.900 0.305 0.000 0.998 27 Y CA -0.851 57.438 58.100 0.315 0.000 1.059 27 Y CB 2.947 41.560 38.460 0.255 0.000 1.234 27 Y HN 0.318 nan 8.280 nan 0.000 0.461 28 V N 4.215 124.351 119.914 0.371 0.000 2.326 28 V HA 0.293 4.404 4.120 -0.015 0.000 0.281 28 V C -0.476 175.807 176.094 0.316 0.000 1.015 28 V CA -0.624 61.787 62.300 0.186 0.000 0.823 28 V CB 0.329 32.127 31.823 -0.041 0.000 1.009 28 V HN 0.980 nan 8.190 nan 0.000 0.436 29 D N 3.334 123.914 120.400 0.300 0.000 3.775 29 D HA -0.205 4.426 4.640 -0.015 0.000 0.161 29 D C 0.386 176.863 176.300 0.295 0.000 1.031 29 D CA 1.523 55.693 54.000 0.283 0.000 1.081 29 D CB -0.376 40.641 40.800 0.362 0.000 0.557 29 D HN 0.657 nan 8.370 nan 0.000 0.607 30 D N 0.668 121.267 120.400 0.331 0.000 2.587 30 D HA 0.205 4.836 4.640 -0.015 0.000 0.233 30 D C -0.366 176.335 176.300 0.668 0.000 1.213 30 D CA 0.361 54.567 54.000 0.344 0.000 0.827 30 D CB 0.145 40.993 40.800 0.081 0.000 1.006 30 D HN 0.028 nan 8.370 nan 0.000 0.490 31 T N 0.785 115.742 114.554 0.670 0.000 2.809 31 T HA 0.194 4.535 4.350 -0.015 0.000 0.284 31 T C -0.074 174.923 174.700 0.495 0.000 0.992 31 T CA -0.565 61.879 62.100 0.575 0.000 0.957 31 T CB 2.677 71.846 68.868 0.502 0.000 0.942 31 T HN -0.023 nan 8.240 nan 0.000 0.439 32 Q N 2.173 122.121 119.800 0.245 0.000 2.306 32 Q HA 0.442 4.773 4.340 -0.015 0.000 0.241 32 Q C -0.307 175.699 176.000 0.011 0.000 0.948 32 Q CA -0.355 55.327 55.803 -0.201 0.000 0.886 32 Q CB 0.479 28.922 28.738 -0.492 0.000 1.227 32 Q HN 0.792 nan 8.270 nan 0.000 0.457 33 F N 1.053 120.804 119.950 -0.332 0.000 2.764 33 F HA 0.285 4.803 4.527 -0.015 0.000 0.342 33 F C -0.542 175.107 175.800 -0.252 0.000 0.873 33 F CA -0.141 57.627 58.000 -0.388 0.000 1.086 33 F CB 0.120 38.824 39.000 -0.493 0.000 0.937 33 F HN 0.223 nan 8.300 nan 0.000 0.623 34 V N 0.852 120.253 119.914 -0.855 0.000 3.130 34 V HA 0.963 5.074 4.120 -0.015 0.000 0.310 34 V C -1.070 174.837 176.094 -0.311 0.000 1.158 34 V CA -0.994 61.049 62.300 -0.429 0.000 1.029 34 V CB 2.015 33.629 31.823 -0.349 0.000 1.057 34 V HN 0.737 nan 8.190 nan 0.000 0.436 35 R N 1.462 121.909 120.500 -0.088 0.000 2.629 35 R HA 0.759 5.090 4.340 -0.015 0.000 0.266 35 R C -2.251 174.126 176.300 0.127 0.000 1.051 35 R CA -0.493 55.597 56.100 -0.017 0.000 0.895 35 R CB 1.364 31.611 30.300 -0.089 0.000 1.246 35 R HN 1.129 nan 8.270 nan 0.000 0.459 36 F N 2.230 122.190 119.950 0.016 0.000 2.547 36 F HA 0.616 5.133 4.527 -0.017 0.000 0.316 36 F C -1.538 174.295 175.800 0.055 0.000 1.121 36 F CA -0.726 57.311 58.000 0.062 0.000 0.911 36 F CB 2.262 41.350 39.000 0.146 0.000 1.179 36 F HN 0.720 nan 8.300 nan 0.000 0.443 37 D N 4.678 124.779 120.400 -0.499 0.000 2.602 37 D HA 0.149 4.780 4.640 -0.015 0.000 0.245 37 D C -0.034 175.937 176.300 -0.548 0.000 1.325 37 D CA -0.384 53.435 54.000 -0.301 0.000 0.952 37 D CB 0.892 41.596 40.800 -0.161 0.000 1.317 37 D HN 0.648 nan 8.370 nan 0.000 0.577 38 N N 2.279 120.816 118.700 -0.272 0.000 2.575 38 N HA -0.084 4.647 4.740 -0.015 0.000 0.192 38 N C 0.093 175.565 175.510 -0.063 0.000 1.200 38 N CA 0.455 53.425 53.050 -0.133 0.000 0.897 38 N CB 0.323 38.963 38.487 0.255 0.000 0.990 38 N HN 0.233 nan 8.380 nan 0.000 0.449 39 D N -0.426 119.925 120.400 -0.082 0.000 2.454 39 D HA 0.290 4.921 4.640 -0.015 0.000 0.214 39 D C 0.487 176.736 176.300 -0.086 0.000 1.088 39 D CA 0.011 53.979 54.000 -0.053 0.000 0.855 39 D CB 0.335 41.123 40.800 -0.020 0.000 1.025 39 D HN 0.382 nan 8.370 nan 0.000 0.502 40 A N 0.633 123.371 122.820 -0.138 0.000 2.475 40 A HA 0.426 4.737 4.320 -0.015 0.000 0.239 40 A C 1.699 179.212 177.584 -0.118 0.000 1.087 40 A CA 0.547 52.505 52.037 -0.133 0.000 0.779 40 A CB 0.251 19.149 19.000 -0.170 0.000 1.036 40 A HN 0.148 nan 8.150 nan 0.000 0.506 41 A N 0.440 123.201 122.820 -0.098 0.000 1.940 41 A HA 0.071 4.382 4.320 -0.015 0.000 0.219 41 A C 1.588 179.117 177.584 -0.092 0.000 1.176 41 A CA 2.037 54.025 52.037 -0.081 0.000 0.631 41 A CB -0.473 18.486 19.000 -0.068 0.000 0.814 41 A HN 1.189 nan 8.150 nan 0.000 0.446 42 S N 0.569 116.197 115.700 -0.120 0.000 2.520 42 S HA 0.503 4.964 4.470 -0.015 0.000 0.324 42 S C -2.821 171.659 174.600 -0.200 0.000 1.069 42 S CA -1.661 56.460 58.200 -0.131 0.000 1.121 42 S CB 0.832 63.954 63.200 -0.130 0.000 0.971 42 S HN 0.143 nan 8.310 nan 0.000 0.463 43 P HA 0.279 nan 4.420 nan 0.000 0.218 43 P C -0.671 176.407 177.300 -0.369 0.000 1.793 43 P CA -0.114 62.755 63.100 -0.385 0.000 0.941 43 P CB -0.293 31.282 31.700 -0.207 0.000 1.919 44 R N -0.045 120.272 120.500 -0.306 0.000 2.855 44 R HA 0.657 4.988 4.340 -0.015 0.000 0.266 44 R C -0.405 175.955 176.300 0.100 0.000 1.034 44 R CA -1.428 54.684 56.100 0.021 0.000 0.944 44 R CB 0.820 31.138 30.300 0.030 0.000 1.219 44 R HN 0.021 nan 8.270 nan 0.000 0.474 45 M N 2.197 122.022 119.600 0.375 0.000 2.219 45 M HA 0.228 4.699 4.480 -0.015 0.000 0.353 45 M C -0.848 175.558 176.300 0.177 0.000 1.304 45 M CA -0.118 55.426 55.300 0.407 0.000 1.115 45 M CB 0.962 33.851 32.600 0.482 0.000 1.664 45 M HN 0.505 nan 8.290 nan 0.000 0.459 46 V N 3.951 123.856 119.914 -0.016 0.000 3.049 46 V HA 0.858 4.969 4.120 -0.015 0.000 0.309 46 V C -2.857 173.033 176.094 -0.341 0.000 1.148 46 V CA -1.857 60.147 62.300 -0.493 0.000 0.990 46 V CB 1.858 33.476 31.823 -0.341 0.000 1.039 46 V HN 0.837 nan 8.190 nan 0.000 0.430 47 P HA 0.465 nan 4.420 nan 0.000 0.279 47 P C -0.740 176.478 177.300 -0.136 0.000 1.239 47 P CA -0.228 62.846 63.100 -0.043 0.000 0.789 47 P CB 1.258 32.958 31.700 -0.001 0.000 0.933 48 R N 0.922 121.333 120.500 -0.148 0.000 2.535 48 R HA 0.504 4.835 4.340 -0.015 0.000 0.323 48 R C 0.120 176.296 176.300 -0.207 0.000 0.979 48 R CA -0.412 55.583 56.100 -0.176 0.000 1.120 48 R CB 0.407 30.594 30.300 -0.189 0.000 1.306 48 R HN 0.561 nan 8.270 nan 0.000 0.540 49 A N 0.527 123.160 122.820 -0.312 0.000 2.449 49 A HA 0.635 4.946 4.320 -0.015 0.000 0.302 49 A C -2.224 175.081 177.584 -0.466 0.000 1.048 49 A CA -1.348 50.411 52.037 -0.462 0.000 0.708 49 A CB 1.929 20.412 19.000 -0.862 0.000 1.274 49 A HN -0.175 nan 8.150 nan 0.000 0.410 50 P HA -0.160 nan 4.420 nan 0.000 0.215 50 P C 1.162 178.442 177.300 -0.034 0.000 1.157 50 P CA 1.771 64.810 63.100 -0.102 0.000 0.874 50 P CB -0.082 31.624 31.700 0.010 0.000 0.790 51 W N -2.372 118.968 121.300 0.067 0.000 3.109 51 W HA 0.123 4.774 4.660 -0.015 0.000 0.242 51 W C 0.382 176.972 176.519 0.120 0.000 1.318 51 W CA 0.371 57.761 57.345 0.075 0.000 1.491 51 W CB -1.249 28.242 29.460 0.051 0.000 1.120 51 W HN 0.020 nan 8.180 nan 0.000 0.715 52 M N 0.372 119.972 119.600 -0.000 0.000 2.347 52 M HA 0.082 4.553 4.480 -0.015 0.000 0.302 52 M C 0.724 177.175 176.300 0.251 0.000 1.051 52 M CA 0.325 55.719 55.300 0.157 0.000 0.988 52 M CB 0.122 32.770 32.600 0.080 0.000 1.475 52 M HN -0.108 nan 8.290 nan 0.000 0.530 53 E N 1.522 121.804 120.200 0.137 0.000 2.516 53 E HA -0.125 4.216 4.350 -0.015 0.000 0.199 53 E C 2.048 178.746 176.600 0.163 0.000 1.069 53 E CA 0.847 57.313 56.400 0.111 0.000 0.876 53 E CB 0.281 30.008 29.700 0.045 0.000 0.843 53 E HN 0.445 nan 8.360 nan 0.000 0.530 54 Q N -0.135 119.791 119.800 0.210 0.000 2.462 54 Q HA 0.034 4.365 4.340 -0.015 0.000 0.224 54 Q C 0.097 176.254 176.000 0.262 0.000 0.911 54 Q CA 0.234 56.154 55.803 0.194 0.000 0.925 54 Q CB -0.279 28.549 28.738 0.151 0.000 1.063 54 Q HN -0.002 nan 8.270 nan 0.000 0.572 55 E N 2.387 122.764 120.200 0.294 0.000 2.975 55 E HA -0.024 4.317 4.350 -0.015 0.000 0.269 55 E C 0.373 177.157 176.600 0.308 0.000 0.905 55 E CA 1.224 57.752 56.400 0.214 0.000 0.967 55 E CB -0.037 29.689 29.700 0.043 0.000 0.925 55 E HN 0.424 nan 8.360 nan 0.000 0.507 56 G N 2.645 111.562 108.800 0.195 0.000 2.720 56 G HA2 -0.028 3.924 3.960 -0.015 0.000 0.237 56 G HA3 -0.028 3.924 3.960 -0.015 0.000 0.237 56 G C 1.146 176.247 174.900 0.334 0.000 1.239 56 G CA -0.037 45.201 45.100 0.231 0.000 0.847 56 G HN 0.447 nan 8.290 nan 0.000 0.593 57 S N -0.529 115.361 115.700 0.316 0.000 2.387 57 S HA -0.178 4.283 4.470 -0.015 0.000 0.230 57 S C 2.044 176.809 174.600 0.274 0.000 1.035 57 S CA 1.629 60.034 58.200 0.343 0.000 1.014 57 S CB -0.269 63.059 63.200 0.213 0.000 0.836 57 S HN 0.821 nan 8.310 nan 0.000 0.466 58 E N 0.183 120.499 120.200 0.192 0.000 2.023 58 E HA -0.263 4.078 4.350 -0.015 0.000 0.196 58 E C 1.908 178.581 176.600 0.122 0.000 1.003 58 E CA 1.424 57.911 56.400 0.145 0.000 0.809 58 E CB -0.362 29.417 29.700 0.132 0.000 0.755 58 E HN 0.602 nan 8.360 nan 0.000 0.449 59 Y N -0.213 120.061 120.300 -0.043 0.000 2.139 59 Y HA -0.277 4.264 4.550 -0.015 0.000 0.282 59 Y C 1.693 177.444 175.900 -0.248 0.000 1.179 59 Y CA 2.305 60.281 58.100 -0.206 0.000 1.161 59 Y CB -0.547 37.653 38.460 -0.433 0.000 0.970 59 Y HN 0.210 nan 8.280 nan 0.000 0.511 60 W N 0.392 121.789 121.300 0.162 0.000 2.409 60 W HA -0.127 4.523 4.660 -0.016 0.000 0.299 60 W C 2.260 178.770 176.519 -0.014 0.000 1.203 60 W CA 0.817 58.199 57.345 0.061 0.000 1.298 60 W CB -0.368 29.175 29.460 0.138 0.000 1.127 60 W HN -0.024 nan 8.180 nan 0.000 0.528 61 D N 0.061 120.594 120.400 0.222 0.000 2.144 61 D HA -0.182 4.449 4.640 -0.015 0.000 0.199 61 D C 1.976 178.292 176.300 0.026 0.000 0.984 61 D CA 1.293 55.367 54.000 0.124 0.000 0.834 61 D CB -0.600 40.262 40.800 0.104 0.000 0.955 61 D HN 0.188 nan 8.370 nan 0.000 0.465 62 R N 0.903 121.375 120.500 -0.046 0.000 2.083 62 R HA -0.144 4.187 4.340 -0.015 0.000 0.237 62 R C 1.837 178.028 176.300 -0.181 0.000 1.137 62 R CA 1.232 57.260 56.100 -0.120 0.000 0.951 62 R CB 0.119 30.321 30.300 -0.162 0.000 0.851 62 R HN 0.004 nan 8.270 nan 0.000 0.434 63 E N -0.190 119.845 120.200 -0.274 0.000 2.152 63 E HA -0.094 4.247 4.350 -0.015 0.000 0.192 63 E C 1.964 178.524 176.600 -0.066 0.000 0.983 63 E CA 1.458 57.713 56.400 -0.241 0.000 0.818 63 E CB -0.245 29.251 29.700 -0.340 0.000 0.758 63 E HN 0.388 nan 8.360 nan 0.000 0.467 64 T N 1.138 115.730 114.554 0.063 0.000 2.788 64 T HA -0.165 4.176 4.350 -0.015 0.000 0.268 64 T C 1.946 176.649 174.700 0.004 0.000 1.044 64 T CA 1.548 63.744 62.100 0.161 0.000 1.139 64 T CB -0.053 68.949 68.868 0.224 0.000 0.867 64 T HN 0.013 nan 8.240 nan 0.000 0.454 65 R N 1.207 121.683 120.500 -0.039 0.000 2.075 65 R HA 0.043 4.374 4.340 -0.015 0.000 0.232 65 R C 2.652 178.851 176.300 -0.167 0.000 1.126 65 R CA 1.779 57.830 56.100 -0.081 0.000 0.963 65 R CB -0.952 29.311 30.300 -0.061 0.000 0.858 65 R HN 0.256 nan 8.270 nan 0.000 0.435 66 S N -0.491 115.095 115.700 -0.190 0.000 2.368 66 S HA -0.067 4.394 4.470 -0.015 0.000 0.225 66 S C 1.962 176.364 174.600 -0.329 0.000 1.030 66 S CA 1.200 59.261 58.200 -0.232 0.000 0.999 66 S CB -0.469 62.594 63.200 -0.228 0.000 0.844 66 S HN 0.503 nan 8.310 nan 0.000 0.459 67 A N 1.845 124.419 122.820 -0.410 0.000 1.877 67 A HA -0.059 4.252 4.320 -0.015 0.000 0.216 67 A C 2.268 179.342 177.584 -0.850 0.000 1.186 67 A CA 1.398 53.038 52.037 -0.662 0.000 0.620 67 A CB -0.688 17.680 19.000 -1.052 0.000 0.822 67 A HN 0.600 nan 8.150 nan 0.000 0.443 68 R N -0.410 119.699 120.500 -0.651 0.000 2.091 68 R HA -0.152 4.179 4.340 -0.015 0.000 0.238 68 R C 1.680 177.761 176.300 -0.365 0.000 1.136 68 R CA 1.633 57.490 56.100 -0.405 0.000 0.959 68 R CB -0.448 29.764 30.300 -0.147 0.000 0.856 68 R HN 0.512 nan 8.270 nan 0.000 0.437 69 D N -0.452 119.757 120.400 -0.318 0.000 2.097 69 D HA -0.101 4.530 4.640 -0.015 0.000 0.195 69 D C 1.827 177.921 176.300 -0.344 0.000 0.989 69 D CA 1.507 55.348 54.000 -0.264 0.000 0.827 69 D CB -0.388 40.293 40.800 -0.199 0.000 0.966 69 D HN 0.177 nan 8.370 nan 0.000 0.456 70 T N 0.945 115.215 114.554 -0.473 0.000 2.759 70 T HA -0.133 4.208 4.350 -0.015 0.000 0.269 70 T C 2.022 176.240 174.700 -0.805 0.000 1.042 70 T CA 1.409 63.159 62.100 -0.583 0.000 1.140 70 T CB -0.306 68.171 68.868 -0.651 0.000 0.864 70 T HN 0.196 nan 8.240 nan 0.000 0.455 71 A N 1.664 123.834 122.820 -1.083 0.000 1.892 71 A HA -0.215 4.096 4.320 -0.015 0.000 0.218 71 A C 2.406 179.802 177.584 -0.315 0.000 1.188 71 A CA 1.440 52.923 52.037 -0.923 0.000 0.631 71 A CB -0.604 17.994 19.000 -0.670 0.000 0.822 71 A HN 0.364 nan 8.150 nan 0.000 0.447 72 Q N -0.601 119.046 119.800 -0.255 0.000 2.050 72 Q HA -0.142 4.189 4.340 -0.015 0.000 0.202 72 Q C 2.238 178.193 176.000 -0.074 0.000 0.980 72 Q CA 1.280 57.008 55.803 -0.124 0.000 0.840 72 Q CB -0.448 28.220 28.738 -0.116 0.000 0.898 72 Q HN 0.662 nan 8.270 nan 0.000 0.424 73 I N 0.177 120.694 120.570 -0.089 0.000 2.163 73 I HA -0.248 3.913 4.170 -0.015 0.000 0.243 73 I C 2.207 178.395 176.117 0.117 0.000 1.085 73 I CA 1.283 62.574 61.300 -0.015 0.000 1.347 73 I CB -1.146 36.842 38.000 -0.020 0.000 1.044 73 I HN 0.081 nan 8.210 nan 0.000 0.408 74 F N 1.111 120.974 119.950 -0.145 0.000 2.216 74 F HA -0.135 4.382 4.527 -0.017 0.000 0.300 74 F C 2.709 178.492 175.800 -0.027 0.000 1.085 74 F CA 1.039 59.008 58.000 -0.052 0.000 1.326 74 F CB -0.904 38.149 39.000 0.088 0.000 1.027 74 F HN 0.086 nan 8.300 nan 0.000 0.497 75 R N 0.266 120.852 120.500 0.144 0.000 2.073 75 R HA -0.143 4.188 4.340 -0.015 0.000 0.234 75 R C 2.152 178.454 176.300 0.004 0.000 1.134 75 R CA 1.799 57.943 56.100 0.073 0.000 0.952 75 R CB -0.543 29.780 30.300 0.039 0.000 0.850 75 R HN 0.145 nan 8.270 nan 0.000 0.433 76 V N 2.011 121.908 119.914 -0.028 0.000 2.332 76 V HA -0.269 3.842 4.120 -0.015 0.000 0.248 76 V C 1.976 177.991 176.094 -0.132 0.000 1.055 76 V CA 1.933 64.186 62.300 -0.078 0.000 1.038 76 V CB -0.680 31.093 31.823 -0.084 0.000 0.651 76 V HN 0.419 nan 8.190 nan 0.000 0.450 77 N N 0.301 118.909 118.700 -0.154 0.000 2.084 77 N HA -0.106 4.625 4.740 -0.015 0.000 0.190 77 N C 1.806 177.149 175.510 -0.278 0.000 1.030 77 N CA 1.361 54.252 53.050 -0.265 0.000 0.849 77 N CB -0.502 37.751 38.487 -0.390 0.000 1.012 77 N HN 0.393 nan 8.380 nan 0.000 0.423 78 L N 0.724 121.846 121.223 -0.170 0.000 2.081 78 L HA -0.151 4.180 4.340 -0.015 0.000 0.212 78 L C 2.574 179.361 176.870 -0.138 0.000 1.080 78 L CA 1.117 55.893 54.840 -0.107 0.000 0.754 78 L CB -0.269 41.817 42.059 0.045 0.000 0.893 78 L HN 0.176 nan 8.230 nan 0.000 0.433 79 R N -0.599 119.822 120.500 -0.132 0.000 2.090 79 R HA -0.114 4.217 4.340 -0.015 0.000 0.228 79 R C 2.162 178.313 176.300 -0.248 0.000 1.110 79 R CA 1.655 57.667 56.100 -0.147 0.000 0.973 79 R CB -0.094 30.139 30.300 -0.112 0.000 0.869 79 R HN 0.266 nan 8.270 nan 0.000 0.440 80 T N 1.355 115.715 114.554 -0.324 0.000 2.812 80 T HA -0.059 4.282 4.350 -0.015 0.000 0.264 80 T C 1.780 176.040 174.700 -0.733 0.000 1.042 80 T CA 1.024 62.816 62.100 -0.514 0.000 1.140 80 T CB -0.097 68.490 68.868 -0.469 0.000 0.870 80 T HN 0.155 nan 8.240 nan 0.000 0.445 81 L N 0.388 121.261 121.223 -0.584 0.000 2.127 81 L HA -0.076 4.255 4.340 -0.015 0.000 0.211 81 L C 2.839 179.487 176.870 -0.369 0.000 1.089 81 L CA 1.268 55.739 54.840 -0.615 0.000 0.757 81 L CB -0.408 41.003 42.059 -1.082 0.000 0.899 81 L HN 0.124 nan 8.230 nan 0.000 0.434 82 R N -0.407 119.912 120.500 -0.301 0.000 2.189 82 R HA -0.092 4.239 4.340 -0.015 0.000 0.223 82 R C 2.225 178.456 176.300 -0.116 0.000 1.092 82 R CA 0.994 57.006 56.100 -0.146 0.000 0.989 82 R CB -0.278 29.936 30.300 -0.144 0.000 0.876 82 R HN 0.431 nan 8.270 nan 0.000 0.457 83 G N -1.016 107.632 108.800 -0.253 0.000 2.426 83 G HA2 -0.200 3.751 3.960 -0.015 0.000 0.214 83 G HA3 -0.200 3.751 3.960 -0.015 0.000 0.214 83 G C 1.031 175.835 174.900 -0.159 0.000 1.156 83 G CA 0.121 45.093 45.100 -0.214 0.000 0.802 83 G HN 0.332 nan 8.290 nan 0.000 0.534 84 Y N -0.490 119.714 120.300 -0.160 0.000 2.207 84 Y HA -0.009 4.531 4.550 -0.017 0.000 0.287 84 Y C 0.821 176.471 175.900 -0.417 0.000 1.156 84 Y CA -0.000 57.921 58.100 -0.298 0.000 1.182 84 Y CB -0.166 38.064 38.460 -0.384 0.000 0.979 84 Y HN 0.086 nan 8.280 nan 0.000 0.521 85 Y N 0.403 120.759 120.300 0.093 0.000 2.376 85 Y HA 0.196 4.742 4.550 -0.005 0.000 0.325 85 Y C 0.224 176.141 175.900 0.028 0.000 1.199 85 Y CA -1.295 56.857 58.100 0.086 0.000 1.206 85 Y CB 0.501 39.037 38.460 0.125 0.000 1.229 85 Y HN -0.068 nan 8.280 nan 0.000 0.480 86 N N 3.242 122.042 118.700 0.168 0.000 3.229 86 N HA 0.115 4.846 4.740 -0.015 0.000 0.275 86 N C -1.085 174.474 175.510 0.082 0.000 1.225 86 N CA -0.153 52.947 53.050 0.083 0.000 1.119 86 N CB 0.300 38.826 38.487 0.065 0.000 1.392 86 N HN 0.679 nan 8.380 nan 0.000 0.520 87 Q N 0.170 120.010 119.800 0.067 0.000 2.274 87 Q HA 0.398 4.729 4.340 -0.015 0.000 0.260 87 Q C 0.168 176.187 176.000 0.032 0.000 0.974 87 Q CA -0.689 55.145 55.803 0.051 0.000 0.876 87 Q CB 1.765 30.501 28.738 -0.003 0.000 1.297 87 Q HN 0.408 nan 8.270 nan 0.000 0.446 88 S N 0.695 116.430 115.700 0.058 0.000 2.738 88 S HA 0.239 4.700 4.470 -0.015 0.000 0.284 88 S C 0.404 175.048 174.600 0.074 0.000 1.146 88 S CA -0.796 57.433 58.200 0.049 0.000 0.997 88 S CB 0.886 64.115 63.200 0.048 0.000 1.081 88 S HN 0.661 nan 8.310 nan 0.000 0.553 89 E N 0.142 120.378 120.200 0.061 0.000 2.463 89 E HA 0.133 4.474 4.350 -0.015 0.000 0.191 89 E C 1.765 178.412 176.600 0.079 0.000 1.083 89 E CA 0.198 56.645 56.400 0.078 0.000 0.872 89 E CB -0.349 29.381 29.700 0.049 0.000 0.966 89 E HN 0.677 nan 8.360 nan 0.000 0.491 90 A N 1.351 124.219 122.820 0.079 0.000 1.859 90 A HA -0.077 4.234 4.320 -0.015 0.000 0.217 90 A C 1.482 179.092 177.584 0.044 0.000 1.198 90 A CA 1.665 53.736 52.037 0.056 0.000 0.629 90 A CB -0.544 18.489 19.000 0.055 0.000 0.830 90 A HN 0.334 nan 8.150 nan 0.000 0.446 91 G N -1.654 107.182 108.800 0.060 0.000 2.601 91 G HA2 0.473 4.424 3.960 -0.015 0.000 0.317 91 G HA3 0.473 4.424 3.960 -0.015 0.000 0.317 91 G C -0.119 174.706 174.900 -0.125 0.000 1.246 91 G CA 0.382 45.451 45.100 -0.052 0.000 1.012 91 G HN 0.874 nan 8.290 nan 0.000 0.494 92 S N -0.880 114.672 115.700 -0.247 0.000 2.578 92 S HA 0.602 5.063 4.470 -0.015 0.000 0.283 92 S C -0.540 173.742 174.600 -0.531 0.000 1.195 92 S CA -0.683 57.388 58.200 -0.215 0.000 1.050 92 S CB 1.013 64.155 63.200 -0.096 0.000 1.012 92 S HN 0.613 nan 8.310 nan 0.000 0.511 93 H N 0.812 119.888 119.070 0.010 0.000 2.797 93 H HA 0.499 5.048 4.556 -0.012 0.000 0.372 93 H C -0.658 174.686 175.328 0.026 0.000 1.168 93 H CA -0.655 55.373 56.048 -0.034 0.000 1.163 93 H CB 2.108 31.890 29.762 0.033 0.000 1.778 93 H HN 0.674 nan 8.280 nan 0.000 0.551 94 T N 2.610 117.207 114.554 0.071 0.000 2.792 94 T HA 0.274 4.615 4.350 -0.015 0.000 0.280 94 T C -0.386 174.445 174.700 0.218 0.000 0.990 94 T CA -0.650 61.525 62.100 0.124 0.000 0.960 94 T CB 1.187 70.093 68.868 0.064 0.000 0.939 94 T HN 0.151 nan 8.240 nan 0.000 0.439 95 L N 3.830 125.217 121.223 0.274 0.000 2.305 95 L HA 0.514 4.845 4.340 -0.015 0.000 0.284 95 L C -0.458 176.634 176.870 0.370 0.000 1.013 95 L CA -0.145 54.854 54.840 0.265 0.000 0.819 95 L CB 1.316 43.410 42.059 0.058 0.000 1.227 95 L HN 0.614 nan 8.230 nan 0.000 0.417 96 Q N 3.449 123.478 119.800 0.381 0.000 2.257 96 Q HA 0.507 4.838 4.340 -0.015 0.000 0.262 96 Q C -1.856 174.498 176.000 0.589 0.000 0.997 96 Q CA -0.503 55.573 55.803 0.455 0.000 0.873 96 Q CB 2.545 31.482 28.738 0.332 0.000 1.312 96 Q HN 0.671 nan 8.270 nan 0.000 0.450 97 W N 4.646 126.156 121.300 0.350 0.000 3.132 97 W HA 0.477 5.125 4.660 -0.019 0.000 0.337 97 W C -1.884 174.744 176.519 0.183 0.000 1.082 97 W CA -0.729 56.734 57.345 0.196 0.000 1.242 97 W CB 1.086 30.791 29.460 0.408 0.000 1.354 97 W HN 0.642 nan 8.180 nan 0.000 0.461 98 M N 4.949 124.557 119.600 0.014 0.000 2.572 98 M HA 0.800 5.271 4.480 -0.015 0.000 0.299 98 M C -1.704 174.465 176.300 -0.219 0.000 1.205 98 M CA -0.740 54.400 55.300 -0.267 0.000 0.876 98 M CB 3.053 35.597 32.600 -0.095 0.000 1.728 98 M HN 0.571 nan 8.290 nan 0.000 0.458 99 H N -0.594 118.229 119.070 -0.411 0.000 3.085 99 H HA 0.922 5.470 4.556 -0.013 0.000 0.356 99 H C -1.348 173.581 175.328 -0.664 0.000 1.178 99 H CA -0.522 55.183 56.048 -0.572 0.000 1.214 99 H CB 1.396 30.906 29.762 -0.420 0.000 1.881 99 H HN 1.176 nan 8.280 nan 0.000 0.538 100 G N -0.283 107.917 108.800 -1.000 0.000 2.601 100 G HA2 0.509 4.460 3.960 -0.015 0.000 0.291 100 G HA3 0.509 4.460 3.960 -0.015 0.000 0.291 100 G C -1.100 173.668 174.900 -0.220 0.000 1.456 100 G CA -0.461 44.416 45.100 -0.371 0.000 0.804 100 G HN 1.329 nan 8.290 nan 0.000 0.499 101 c N -0.667 117.974 118.600 0.069 0.000 2.561 101 c HA 0.944 5.505 4.570 -0.015 0.000 0.319 101 c C -0.479 173.672 174.090 0.102 0.000 1.198 101 c CA -1.028 55.373 56.329 0.119 0.000 1.665 101 c CB 1.220 43.828 42.510 0.163 0.000 2.258 101 c HN 0.826 nan 8.230 nan 0.000 0.493 102 E N 1.537 121.736 120.200 -0.002 0.000 2.272 102 E HA 0.596 4.937 4.350 -0.015 0.000 0.269 102 E C -1.139 175.386 176.600 -0.124 0.000 0.877 102 E CA -0.468 55.917 56.400 -0.026 0.000 0.755 102 E CB 2.062 31.749 29.700 -0.023 0.000 1.192 102 E HN 0.650 nan 8.360 nan 0.000 0.422 103 L N 1.743 122.946 121.223 -0.032 0.000 2.343 103 L HA 0.551 4.882 4.340 -0.015 0.000 0.275 103 L C 0.863 177.718 176.870 -0.025 0.000 1.056 103 L CA -0.715 54.114 54.840 -0.018 0.000 0.804 103 L CB 1.151 43.251 42.059 0.067 0.000 1.203 103 L HN 0.614 nan 8.230 nan 0.000 0.440 104 G N 1.200 109.982 108.800 -0.029 0.000 2.543 104 G HA2 0.337 4.288 3.960 -0.015 0.000 0.290 104 G HA3 0.337 4.288 3.960 -0.015 0.000 0.290 104 G C -2.066 172.834 174.900 -0.000 0.000 1.310 104 G CA -1.012 44.069 45.100 -0.031 0.000 1.025 104 G HN 0.448 nan 8.290 nan 0.000 0.502 105 P HA -0.035 nan 4.420 nan 0.000 0.222 105 P C 0.984 178.298 177.300 0.023 0.000 1.147 105 P CA 1.328 64.425 63.100 -0.003 0.000 0.790 105 P CB 0.090 31.779 31.700 -0.018 0.000 0.780 106 D N -1.383 119.033 120.400 0.027 0.000 2.392 106 D HA -0.117 4.514 4.640 -0.015 0.000 0.228 106 D C 0.527 176.868 176.300 0.068 0.000 1.003 106 D CA 0.291 54.314 54.000 0.038 0.000 0.917 106 D CB -0.481 40.338 40.800 0.032 0.000 0.890 106 D HN -0.121 nan 8.370 nan 0.000 0.532 107 R N -1.076 119.488 120.500 0.106 0.000 3.908 107 R HA -0.134 4.197 4.340 -0.015 0.000 0.381 107 R C -0.551 175.897 176.300 0.247 0.000 1.135 107 R CA 0.412 56.634 56.100 0.203 0.000 0.990 107 R CB -2.637 27.757 30.300 0.157 0.000 1.557 107 R HN 0.440 nan 8.270 nan 0.000 0.535 108 R N -0.398 120.195 120.500 0.155 0.000 2.854 108 R HA 0.411 4.742 4.340 -0.015 0.000 0.271 108 R C 0.070 176.452 176.300 0.137 0.000 0.996 108 R CA -1.054 55.147 56.100 0.168 0.000 0.961 108 R CB 0.909 31.291 30.300 0.137 0.000 1.182 108 R HN -0.050 nan 8.270 nan 0.000 0.479 109 F N 2.212 122.183 119.950 0.036 0.000 2.579 109 F HA -0.137 4.381 4.527 -0.015 0.000 0.397 109 F C 0.609 176.423 175.800 0.023 0.000 1.027 109 F CA 0.430 58.439 58.000 0.015 0.000 1.217 109 F CB 0.464 39.466 39.000 0.003 0.000 0.986 109 F HN 0.448 nan 8.300 nan 0.000 0.551 110 L N 5.774 126.530 121.223 -0.778 0.000 2.624 110 L HA 0.416 4.747 4.340 -0.015 0.000 0.222 110 L C -0.028 176.351 176.870 -0.818 0.000 1.046 110 L CA 0.603 55.097 54.840 -0.576 0.000 0.872 110 L CB -0.107 41.785 42.059 -0.278 0.000 1.190 110 L HN 0.731 nan 8.230 nan 0.000 0.487 111 R N -0.834 119.012 120.500 -1.089 0.000 2.629 111 R HA 0.589 4.920 4.340 -0.015 0.000 0.266 111 R C -1.409 174.724 176.300 -0.278 0.000 1.051 111 R CA -0.249 55.511 56.100 -0.567 0.000 0.895 111 R CB 1.209 31.396 30.300 -0.187 0.000 1.246 111 R HN 0.116 nan 8.270 nan 0.000 0.459 112 G N 2.294 111.188 108.800 0.157 0.000 2.524 112 G HA2 0.638 4.589 3.960 -0.015 0.000 0.310 112 G HA3 0.638 4.589 3.960 -0.015 0.000 0.310 112 G C -1.851 173.185 174.900 0.228 0.000 1.279 112 G CA -0.694 44.561 45.100 0.257 0.000 0.974 112 G HN 0.584 nan 8.290 nan 0.000 0.484 113 Y N -1.356 119.031 120.300 0.144 0.000 2.588 113 Y HA 0.853 5.394 4.550 -0.015 0.000 0.343 113 Y C -0.807 175.190 175.900 0.161 0.000 1.065 113 Y CA -1.480 56.689 58.100 0.116 0.000 1.038 113 Y CB 2.144 40.653 38.460 0.081 0.000 1.297 113 Y HN 0.605 nan 8.280 nan 0.000 0.467 114 E N 1.842 122.188 120.200 0.244 0.000 2.321 114 E HA 0.434 4.775 4.350 -0.015 0.000 0.281 114 E C -1.898 174.950 176.600 0.414 0.000 0.910 114 E CA -0.675 55.904 56.400 0.299 0.000 0.770 114 E CB 2.005 31.912 29.700 0.345 0.000 1.225 114 E HN 0.833 nan 8.360 nan 0.000 0.417 115 Q N 2.263 122.289 119.800 0.376 0.000 2.565 115 Q HA 0.542 4.873 4.340 -0.015 0.000 0.294 115 Q C -1.205 174.909 176.000 0.190 0.000 1.005 115 Q CA -0.967 55.063 55.803 0.379 0.000 0.771 115 Q CB 1.804 30.760 28.738 0.363 0.000 1.486 115 Q HN 0.303 nan 8.270 nan 0.000 0.422 116 F N 0.181 120.431 119.950 0.501 0.000 2.532 116 F HA 0.811 5.328 4.527 -0.018 0.000 0.321 116 F C -0.374 175.657 175.800 0.385 0.000 1.089 116 F CA -0.745 57.507 58.000 0.420 0.000 0.926 116 F CB 2.350 41.528 39.000 0.297 0.000 1.168 116 F HN 0.686 nan 8.300 nan 0.000 0.459 117 A N 2.306 125.430 122.820 0.507 0.000 2.414 117 A HA 0.690 5.001 4.320 -0.015 0.000 0.306 117 A C -2.355 175.446 177.584 0.363 0.000 1.054 117 A CA -0.619 51.664 52.037 0.409 0.000 0.724 117 A CB 1.133 20.320 19.000 0.312 0.000 1.267 117 A HN 0.655 nan 8.150 nan 0.000 0.418 118 Y N 1.583 121.968 120.300 0.141 0.000 2.341 118 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 118 Y C -0.071 175.834 175.900 0.009 0.000 0.965 118 Y CA -0.982 57.117 58.100 -0.001 0.000 1.108 118 Y CB 1.053 39.408 38.460 -0.173 0.000 1.180 118 Y HN 0.887 nan 8.280 nan 0.000 0.458 119 D N 4.572 124.753 120.400 -0.366 0.000 2.701 119 D HA -0.196 4.435 4.640 -0.015 0.000 0.235 119 D C 1.195 177.424 176.300 -0.118 0.000 1.155 119 D CA 1.933 55.733 54.000 -0.333 0.000 0.649 119 D CB -1.105 39.356 40.800 -0.564 0.000 1.050 119 D HN 1.223 nan 8.370 nan 0.000 0.425 120 G N -0.557 108.242 108.800 -0.002 0.000 2.179 120 G HA2 -0.361 3.590 3.960 -0.015 0.000 0.260 120 G HA3 -0.361 3.590 3.960 -0.015 0.000 0.260 120 G C 0.305 175.250 174.900 0.075 0.000 0.977 120 G CA 0.741 45.867 45.100 0.043 0.000 0.641 120 G HN 0.629 nan 8.290 nan 0.000 0.533 121 K N 0.642 121.102 120.400 0.100 0.000 2.259 121 K HA 0.458 4.769 4.320 -0.015 0.000 0.252 121 K C -0.831 175.907 176.600 0.231 0.000 0.936 121 K CA -0.900 55.471 56.287 0.140 0.000 0.810 121 K CB 0.991 33.560 32.500 0.116 0.000 1.143 121 K HN -0.019 nan 8.250 nan 0.000 0.427 122 D N 2.295 122.828 120.400 0.221 0.000 2.472 122 D HA -0.034 4.596 4.640 -0.015 0.000 0.237 122 D C -0.016 176.490 176.300 0.343 0.000 1.141 122 D CA 0.640 54.799 54.000 0.265 0.000 0.875 122 D CB 0.570 41.488 40.800 0.197 0.000 1.192 122 D HN 0.544 nan 8.370 nan 0.000 0.450 123 Y N 1.377 121.830 120.300 0.255 0.000 2.784 123 Y HA 0.298 4.838 4.550 -0.017 0.000 0.267 123 Y C -0.656 175.375 175.900 0.219 0.000 1.117 123 Y CA -0.176 58.070 58.100 0.244 0.000 1.231 123 Y CB 0.706 39.328 38.460 0.270 0.000 1.441 123 Y HN 0.316 nan 8.280 nan 0.000 0.469 124 L N 1.002 122.437 121.223 0.353 0.000 2.543 124 L HA 0.533 4.864 4.340 -0.015 0.000 0.265 124 L C -1.406 175.804 176.870 0.566 0.000 0.945 124 L CA -0.092 54.947 54.840 0.332 0.000 0.869 124 L CB 2.238 44.450 42.059 0.254 0.000 1.294 124 L HN 0.041 nan 8.230 nan 0.000 0.405 125 T N 4.377 119.217 114.554 0.477 0.000 2.863 125 T HA 0.557 4.898 4.350 -0.015 0.000 0.285 125 T C -0.931 173.988 174.700 0.365 0.000 1.009 125 T CA -0.457 61.906 62.100 0.439 0.000 0.989 125 T CB 1.689 70.710 68.868 0.257 0.000 1.004 125 T HN 0.497 nan 8.240 nan 0.000 0.455 126 L N 3.557 124.860 121.223 0.133 0.000 2.397 126 L HA 0.410 4.741 4.340 -0.015 0.000 0.271 126 L C 0.198 176.977 176.870 -0.153 0.000 1.148 126 L CA -0.259 54.310 54.840 -0.451 0.000 0.825 126 L CB 0.297 41.998 42.059 -0.597 0.000 1.117 126 L HN 0.490 nan 8.230 nan 0.000 0.456 127 N N 2.408 120.995 118.700 -0.189 0.000 2.444 127 N HA -0.020 4.711 4.740 -0.015 0.000 0.255 127 N C 0.727 176.214 175.510 -0.039 0.000 1.255 127 N CA -0.206 52.804 53.050 -0.067 0.000 0.933 127 N CB 0.677 39.127 38.487 -0.061 0.000 1.143 127 N HN 0.670 nan 8.380 nan 0.000 0.453 128 E N 0.837 121.040 120.200 0.005 0.000 2.130 128 E HA -0.226 4.115 4.350 -0.015 0.000 0.196 128 E C 0.561 177.179 176.600 0.030 0.000 0.998 128 E CA 1.604 58.022 56.400 0.030 0.000 0.806 128 E CB -0.124 29.595 29.700 0.032 0.000 0.738 128 E HN 0.665 nan 8.360 nan 0.000 0.459 129 D N -0.236 120.168 120.400 0.005 0.000 2.349 129 D HA -0.108 4.523 4.640 -0.015 0.000 0.224 129 D C 0.762 177.051 176.300 -0.018 0.000 1.029 129 D CA 0.261 54.266 54.000 0.008 0.000 0.879 129 D CB -0.326 40.474 40.800 0.001 0.000 0.906 129 D HN 0.399 nan 8.370 nan 0.000 0.528 130 L N -1.416 119.772 121.223 -0.059 0.000 4.232 130 L HA -0.268 4.063 4.340 -0.015 0.000 0.415 130 L C 1.164 177.947 176.870 -0.145 0.000 1.168 130 L CA 0.311 55.081 54.840 -0.115 0.000 0.966 130 L CB -1.229 40.802 42.059 -0.047 0.000 2.052 130 L HN 0.186 nan 8.230 nan 0.000 0.887 131 R N -0.191 120.231 120.500 -0.130 0.000 2.225 131 R HA 0.256 4.587 4.340 -0.015 0.000 0.194 131 R C 1.079 177.313 176.300 -0.109 0.000 0.957 131 R CA 1.169 57.210 56.100 -0.098 0.000 1.042 131 R CB 0.764 31.032 30.300 -0.053 0.000 1.004 131 R HN 0.615 nan 8.270 nan 0.000 0.509 132 S N -1.333 114.267 115.700 -0.167 0.000 2.671 132 S HA 0.548 5.009 4.470 -0.015 0.000 0.277 132 S C -1.535 172.911 174.600 -0.257 0.000 1.165 132 S CA -1.043 57.078 58.200 -0.132 0.000 0.822 132 S CB 1.281 64.485 63.200 0.006 0.000 1.150 132 S HN 0.161 nan 8.310 nan 0.000 0.479 133 W N 0.389 121.716 121.300 0.044 0.000 2.578 133 W HA 0.680 5.330 4.660 -0.017 0.000 0.346 133 W C -0.336 176.199 176.519 0.027 0.000 1.075 133 W CA -0.385 56.994 57.345 0.057 0.000 1.233 133 W CB 1.936 31.431 29.460 0.058 0.000 1.358 133 W HN 0.625 nan 8.180 nan 0.000 0.574 134 T N 2.079 116.794 114.554 0.269 0.000 2.840 134 T HA 0.523 4.864 4.350 -0.015 0.000 0.287 134 T C -0.345 174.411 174.700 0.093 0.000 0.991 134 T CA -0.627 61.553 62.100 0.133 0.000 0.964 134 T CB 1.071 69.994 68.868 0.091 0.000 0.954 134 T HN 0.521 nan 8.240 nan 0.000 0.438 135 A N 3.117 125.940 122.820 0.004 0.000 2.444 135 A HA 0.382 4.693 4.320 -0.015 0.000 0.287 135 A C 0.866 178.413 177.584 -0.062 0.000 1.195 135 A CA -0.445 51.528 52.037 -0.107 0.000 0.858 135 A CB -0.447 18.446 19.000 -0.178 0.000 1.117 135 A HN 0.810 nan 8.150 nan 0.000 0.521 136 V N 2.532 122.424 119.914 -0.037 0.000 2.800 136 V HA 0.258 4.369 4.120 -0.015 0.000 0.365 136 V C 0.183 176.286 176.094 0.015 0.000 1.527 136 V CA 0.132 62.446 62.300 0.023 0.000 1.623 136 V CB -1.730 30.146 31.823 0.088 0.000 1.407 136 V HN 0.905 nan 8.190 nan 0.000 0.527 137 D N -0.009 120.374 120.400 -0.029 0.000 3.024 137 D HA 0.103 4.734 4.640 -0.015 0.000 0.354 137 D C 0.499 176.766 176.300 -0.054 0.000 1.431 137 D CA 0.425 54.417 54.000 -0.013 0.000 0.842 137 D CB 1.567 42.381 40.800 0.024 0.000 1.437 137 D HN 0.097 nan 8.370 nan 0.000 0.507 138 T N -1.424 113.096 114.554 -0.057 0.000 3.004 138 T HA 0.412 4.753 4.350 -0.015 0.000 0.266 138 T C 1.159 175.774 174.700 -0.142 0.000 0.986 138 T CA 1.243 63.289 62.100 -0.089 0.000 0.902 138 T CB -0.008 68.828 68.868 -0.052 0.000 1.118 138 T HN 0.361 nan 8.240 nan 0.000 0.522 139 A N 0.413 123.145 122.820 -0.147 0.000 2.218 139 A HA 0.723 5.034 4.320 -0.015 0.000 0.209 139 A C 2.186 179.550 177.584 -0.367 0.000 1.168 139 A CA 0.826 52.717 52.037 -0.244 0.000 0.804 139 A CB -0.493 18.331 19.000 -0.292 0.000 0.834 139 A HN 0.639 nan 8.150 nan 0.000 0.482 140 A N -1.005 121.561 122.820 -0.423 0.000 2.275 140 A HA 0.161 4.472 4.320 -0.015 0.000 0.212 140 A C 1.717 179.001 177.584 -0.499 0.000 1.201 140 A CA 0.439 52.046 52.037 -0.717 0.000 0.843 140 A CB -0.266 18.004 19.000 -1.216 0.000 0.873 140 A HN 0.558 nan 8.150 nan 0.000 0.492 141 Q N -0.005 119.577 119.800 -0.363 0.000 2.045 141 Q HA -0.216 4.115 4.340 -0.015 0.000 0.206 141 Q C 1.714 177.554 176.000 -0.266 0.000 0.991 141 Q CA 2.009 57.657 55.803 -0.260 0.000 0.851 141 Q CB -0.387 28.234 28.738 -0.194 0.000 0.911 141 Q HN 0.778 nan 8.270 nan 0.000 0.418 142 I N 0.234 120.592 120.570 -0.353 0.000 2.248 142 I HA -0.325 3.836 4.170 -0.015 0.000 0.248 142 I C 2.306 178.266 176.117 -0.262 0.000 1.107 142 I CA 1.011 62.130 61.300 -0.301 0.000 1.373 142 I CB -0.283 37.510 38.000 -0.345 0.000 1.055 142 I HN 0.103 nan 8.210 nan 0.000 0.418 143 S N -0.129 115.368 115.700 -0.337 0.000 2.368 143 S HA -0.211 4.250 4.470 -0.015 0.000 0.224 143 S C 1.948 176.410 174.600 -0.231 0.000 1.029 143 S CA 1.312 59.370 58.200 -0.237 0.000 0.988 143 S CB -0.230 62.865 63.200 -0.175 0.000 0.838 143 S HN 0.496 nan 8.310 nan 0.000 0.462 144 E N 1.170 121.246 120.200 -0.206 0.000 2.028 144 E HA -0.267 4.074 4.350 -0.015 0.000 0.191 144 E C 2.140 178.703 176.600 -0.061 0.000 0.988 144 E CA 1.477 57.818 56.400 -0.099 0.000 0.799 144 E CB -0.139 29.518 29.700 -0.072 0.000 0.755 144 E HN 0.572 nan 8.360 nan 0.000 0.447 145 Q N 1.113 120.864 119.800 -0.081 0.000 2.226 145 Q HA -0.166 4.165 4.340 -0.015 0.000 0.204 145 Q C 1.880 177.851 176.000 -0.049 0.000 0.975 145 Q CA 1.813 57.585 55.803 -0.051 0.000 0.866 145 Q CB -0.263 28.442 28.738 -0.056 0.000 0.915 145 Q HN 0.151 nan 8.270 nan 0.000 0.440 146 K N -0.092 120.259 120.400 -0.082 0.000 2.137 146 K HA 0.060 4.371 4.320 -0.015 0.000 0.202 146 K C 1.701 178.253 176.600 -0.080 0.000 1.052 146 K CA 1.169 57.410 56.287 -0.077 0.000 0.961 146 K CB 0.055 32.496 32.500 -0.098 0.000 0.741 146 K HN 0.265 nan 8.250 nan 0.000 0.452 147 S N 1.286 116.907 115.700 -0.131 0.000 2.395 147 S HA -0.015 4.446 4.470 -0.015 0.000 0.225 147 S C 1.509 176.142 174.600 0.054 0.000 1.027 147 S CA 0.681 58.787 58.200 -0.156 0.000 0.965 147 S CB -0.241 62.651 63.200 -0.513 0.000 0.812 147 S HN 0.349 nan 8.310 nan 0.000 0.482 148 N N 2.072 120.839 118.700 0.110 0.000 2.120 148 N HA -0.087 4.644 4.740 -0.015 0.000 0.188 148 N C 1.086 176.644 175.510 0.080 0.000 1.024 148 N CA 1.264 54.406 53.050 0.153 0.000 0.852 148 N CB -0.552 38.009 38.487 0.123 0.000 1.003 148 N HN 0.310 nan 8.380 nan 0.000 0.424 149 D N 0.469 120.892 120.400 0.037 0.000 2.178 149 D HA -0.033 4.598 4.640 -0.015 0.000 0.201 149 D C 1.345 177.661 176.300 0.026 0.000 0.980 149 D CA 0.859 54.872 54.000 0.022 0.000 0.842 149 D CB -0.197 40.605 40.800 0.003 0.000 0.948 149 D HN 0.262 nan 8.370 nan 0.000 0.472 150 A N -0.521 122.317 122.820 0.030 0.000 2.275 150 A HA 0.231 4.542 4.320 -0.015 0.000 0.212 150 A C 1.077 178.701 177.584 0.067 0.000 1.201 150 A CA 0.729 52.791 52.037 0.041 0.000 0.843 150 A CB 0.052 19.069 19.000 0.029 0.000 0.873 150 A HN -0.000 nan 8.150 nan 0.000 0.492 151 S N -0.725 115.014 115.700 0.064 0.000 3.586 151 S HA -0.158 4.303 4.470 -0.015 0.000 0.309 151 S C 0.982 175.581 174.600 -0.002 0.000 1.195 151 S CA 0.929 59.151 58.200 0.037 0.000 0.895 151 S CB -1.418 61.784 63.200 0.004 0.000 0.983 151 S HN 0.723 nan 8.310 nan 0.000 0.563 152 E N 0.395 120.675 120.200 0.134 0.000 2.204 152 E HA -0.107 4.234 4.350 -0.015 0.000 0.195 152 E C 2.343 179.143 176.600 0.333 0.000 0.990 152 E CA 1.074 57.614 56.400 0.234 0.000 0.821 152 E CB -0.529 29.316 29.700 0.243 0.000 0.750 152 E HN 0.795 nan 8.360 nan 0.000 0.477 153 A N 1.582 124.655 122.820 0.421 0.000 1.917 153 A HA -0.271 4.040 4.320 -0.015 0.000 0.219 153 A C 2.122 179.715 177.584 0.015 0.000 1.182 153 A CA 1.927 54.061 52.037 0.161 0.000 0.633 153 A CB -0.445 18.502 19.000 -0.088 0.000 0.819 153 A HN 0.121 nan 8.150 nan 0.000 0.448 154 E N -0.343 119.795 120.200 -0.103 0.000 2.118 154 E HA -0.187 4.154 4.350 -0.015 0.000 0.195 154 E C 1.653 178.175 176.600 -0.130 0.000 0.992 154 E CA 1.869 58.174 56.400 -0.159 0.000 0.804 154 E CB -0.414 29.127 29.700 -0.265 0.000 0.741 154 E HN 0.861 nan 8.360 nan 0.000 0.458 155 H N -0.985 118.162 119.070 0.129 0.000 2.395 155 H HA 0.022 4.569 4.556 -0.016 0.000 0.299 155 H C 1.927 177.351 175.328 0.161 0.000 1.070 155 H CA 1.131 57.254 56.048 0.125 0.000 1.356 155 H CB 0.181 30.014 29.762 0.117 0.000 1.401 155 H HN 0.071 nan 8.280 nan 0.000 0.524 156 Q N 0.758 120.728 119.800 0.284 0.000 2.079 156 Q HA -0.102 4.229 4.340 -0.015 0.000 0.200 156 Q C 2.258 178.370 176.000 0.186 0.000 0.974 156 Q CA 0.905 56.875 55.803 0.279 0.000 0.840 156 Q CB -0.221 28.726 28.738 0.348 0.000 0.898 156 Q HN 0.451 nan 8.270 nan 0.000 0.430 157 R N 0.448 120.998 120.500 0.083 0.000 2.091 157 R HA -0.120 4.211 4.340 -0.015 0.000 0.238 157 R C 2.145 178.432 176.300 -0.022 0.000 1.136 157 R CA 1.301 57.402 56.100 0.001 0.000 0.959 157 R CB -0.164 30.110 30.300 -0.043 0.000 0.856 157 R HN 0.239 nan 8.270 nan 0.000 0.437 158 A N 0.114 122.952 122.820 0.031 0.000 1.883 158 A HA -0.245 4.066 4.320 -0.015 0.000 0.217 158 A C 2.015 179.619 177.584 0.034 0.000 1.186 158 A CA 1.529 53.581 52.037 0.025 0.000 0.624 158 A CB -0.956 18.094 19.000 0.083 0.000 0.822 158 A HN 0.626 nan 8.150 nan 0.000 0.444 159 Y N 0.455 120.765 120.300 0.017 0.000 2.114 159 Y HA -0.162 4.379 4.550 -0.015 0.000 0.284 159 Y C 1.965 177.867 175.900 0.003 0.000 1.143 159 Y CA 1.977 60.086 58.100 0.015 0.000 1.135 159 Y CB -0.376 38.083 38.460 -0.003 0.000 0.980 159 Y HN 0.198 nan 8.280 nan 0.000 0.499 160 L N 0.022 121.168 121.223 -0.129 0.000 2.093 160 L HA -0.176 4.155 4.340 -0.015 0.000 0.208 160 L C 2.210 178.954 176.870 -0.210 0.000 1.085 160 L CA 1.766 56.514 54.840 -0.154 0.000 0.755 160 L CB -0.460 41.637 42.059 0.064 0.000 0.904 160 L HN 0.321 nan 8.230 nan 0.000 0.435 161 E N -0.627 119.338 120.200 -0.393 0.000 2.299 161 E HA -0.103 4.238 4.350 -0.015 0.000 0.193 161 E C 0.884 177.262 176.600 -0.369 0.000 0.998 161 E CA 0.683 56.640 56.400 -0.739 0.000 0.851 161 E CB 0.274 29.517 29.700 -0.762 0.000 0.795 161 E HN 0.485 nan 8.360 nan 0.000 0.492 162 D N -0.636 119.631 120.400 -0.222 0.000 3.206 162 D HA 0.022 4.653 4.640 -0.015 0.000 0.267 162 D C 1.862 178.112 176.300 -0.083 0.000 1.506 162 D CA 0.921 54.852 54.000 -0.115 0.000 1.173 162 D CB -0.501 40.261 40.800 -0.063 0.000 1.141 162 D HN -0.142 nan 8.370 nan 0.000 0.350 163 T N 0.530 115.037 114.554 -0.077 0.000 2.652 163 T HA -0.209 4.132 4.350 -0.015 0.000 0.267 163 T C 2.126 176.822 174.700 -0.007 0.000 1.039 163 T CA 1.455 63.580 62.100 0.042 0.000 1.153 163 T CB -0.791 68.150 68.868 0.123 0.000 0.863 163 T HN 0.235 nan 8.240 nan 0.000 0.428 164 c N 1.322 119.658 118.600 -0.441 0.000 2.413 164 c HA -0.068 4.493 4.570 -0.015 0.000 0.276 164 c C 2.808 176.875 174.090 -0.037 0.000 1.236 164 c CA 0.725 56.852 56.329 -0.336 0.000 1.735 164 c CB -1.305 40.861 42.510 -0.574 0.000 2.031 164 c HN 0.405 nan 8.230 nan 0.000 0.474 165 V N 0.764 120.638 119.914 -0.068 0.000 2.261 165 V HA -0.213 3.898 4.120 -0.015 0.000 0.246 165 V C 2.366 178.392 176.094 -0.114 0.000 1.047 165 V CA 2.509 64.767 62.300 -0.070 0.000 1.015 165 V CB -0.979 30.843 31.823 -0.002 0.000 0.642 165 V HN 0.571 nan 8.190 nan 0.000 0.446 166 E N -0.936 119.240 120.200 -0.040 0.000 2.114 166 E HA -0.286 4.055 4.350 -0.015 0.000 0.199 166 E C 1.953 178.442 176.600 -0.186 0.000 1.008 166 E CA 2.228 58.578 56.400 -0.083 0.000 0.810 166 E CB -0.264 29.358 29.700 -0.131 0.000 0.739 166 E HN 0.727 nan 8.360 nan 0.000 0.456 167 W N 0.059 121.288 121.300 -0.118 0.000 2.476 167 W HA -0.014 4.638 4.660 -0.014 0.000 0.281 167 W C 2.013 178.351 176.519 -0.302 0.000 1.230 167 W CA -0.010 57.190 57.345 -0.242 0.000 1.287 167 W CB -0.280 29.116 29.460 -0.106 0.000 1.108 167 W HN 0.115 nan 8.180 nan 0.000 0.567 168 L N 0.089 121.356 121.223 0.073 0.000 2.043 168 L HA -0.252 4.079 4.340 -0.015 0.000 0.212 168 L C 1.988 178.814 176.870 -0.074 0.000 1.075 168 L CA 2.177 57.042 54.840 0.041 0.000 0.752 168 L CB -1.293 40.731 42.059 -0.058 0.000 0.891 168 L HN 0.148 nan 8.230 nan 0.000 0.432 169 H N -1.052 117.974 119.070 -0.072 0.000 2.423 169 H HA -0.074 4.473 4.556 -0.014 0.000 0.297 169 H C 2.046 177.259 175.328 -0.191 0.000 1.075 169 H CA 1.199 57.168 56.048 -0.132 0.000 1.342 169 H CB 0.184 29.872 29.762 -0.123 0.000 1.395 169 H HN 0.349 nan 8.280 nan 0.000 0.530 170 K N 0.205 120.500 120.400 -0.175 0.000 2.103 170 K HA -0.125 4.186 4.320 -0.015 0.000 0.204 170 K C 1.578 178.092 176.600 -0.144 0.000 1.052 170 K CA 1.066 57.199 56.287 -0.257 0.000 0.945 170 K CB -0.032 32.166 32.500 -0.504 0.000 0.722 170 K HN 0.282 nan 8.250 nan 0.000 0.443 171 Y N 1.565 121.854 120.300 -0.017 0.000 2.200 171 Y HA -0.137 4.405 4.550 -0.014 0.000 0.290 171 Y C 2.172 177.843 175.900 -0.382 0.000 1.137 171 Y CA 0.709 58.743 58.100 -0.111 0.000 1.163 171 Y CB -0.811 37.566 38.460 -0.138 0.000 0.988 171 Y HN -0.062 nan 8.280 nan 0.000 0.518 172 L N -0.312 120.808 121.223 -0.172 0.000 1.990 172 L HA -0.275 4.056 4.340 -0.015 0.000 0.213 172 L C 2.547 179.251 176.870 -0.276 0.000 1.072 172 L CA 1.923 56.584 54.840 -0.299 0.000 0.755 172 L CB -0.608 41.296 42.059 -0.258 0.000 0.889 172 L HN 0.142 nan 8.230 nan 0.000 0.432 173 E N 0.988 121.083 120.200 -0.175 0.000 2.023 173 E HA -0.249 4.092 4.350 -0.015 0.000 0.196 173 E C 2.054 178.561 176.600 -0.156 0.000 1.003 173 E CA 1.740 58.053 56.400 -0.145 0.000 0.809 173 E CB -0.119 29.515 29.700 -0.110 0.000 0.755 173 E HN 0.254 nan 8.360 nan 0.000 0.449 174 K N -1.254 119.073 120.400 -0.122 0.000 2.218 174 K HA -0.084 4.227 4.320 -0.015 0.000 0.205 174 K C 1.309 177.803 176.600 -0.176 0.000 1.046 174 K CA 1.144 57.408 56.287 -0.037 0.000 0.933 174 K CB -0.132 32.484 32.500 0.193 0.000 0.728 174 K HN 0.245 nan 8.250 nan 0.000 0.454 175 G N 1.074 109.506 108.800 -0.613 0.000 4.250 175 G HA2 0.023 3.974 3.960 -0.015 0.000 0.295 175 G HA3 0.023 3.974 3.960 -0.015 0.000 0.295 175 G C 0.694 175.238 174.900 -0.594 0.000 1.081 175 G CA -0.468 44.020 45.100 -1.020 0.000 0.854 175 G HN 0.180 nan 8.290 nan 0.000 0.524 176 K N 1.155 121.357 120.400 -0.331 0.000 2.032 176 K HA -0.169 4.142 4.320 -0.015 0.000 0.209 176 K C 1.981 178.501 176.600 -0.134 0.000 1.048 176 K CA 1.778 57.944 56.287 -0.202 0.000 0.927 176 K CB -0.349 32.075 32.500 -0.127 0.000 0.712 176 K HN 0.312 nan 8.250 nan 0.000 0.441 177 E N 1.689 121.823 120.200 -0.109 0.000 2.240 177 E HA -0.343 3.998 4.350 -0.015 0.000 0.236 177 E C 2.048 178.618 176.600 -0.051 0.000 1.085 177 E CA 2.970 59.334 56.400 -0.060 0.000 0.979 177 E CB -1.290 28.389 29.700 -0.036 0.000 0.845 177 E HN 0.652 nan 8.360 nan 0.000 0.483 178 T N -2.945 111.562 114.554 -0.079 0.000 3.038 178 T HA 0.193 4.534 4.350 -0.015 0.000 0.244 178 T C 1.711 176.370 174.700 -0.068 0.000 1.016 178 T CA 0.181 62.253 62.100 -0.048 0.000 1.098 178 T CB -0.285 68.578 68.868 -0.008 0.000 0.954 178 T HN 0.051 nan 8.240 nan 0.000 0.469 179 L N 1.079 122.206 121.223 -0.160 0.000 2.127 179 L HA 0.232 4.563 4.340 -0.015 0.000 0.211 179 L C 2.085 178.976 176.870 0.034 0.000 1.089 179 L CA 1.500 56.264 54.840 -0.127 0.000 0.757 179 L CB -0.662 41.216 42.059 -0.301 0.000 0.899 179 L HN 0.377 nan 8.230 nan 0.000 0.434 180 L N -2.433 118.815 121.223 0.043 0.000 2.640 180 L HA 0.103 4.434 4.340 -0.015 0.000 0.230 180 L C 0.158 177.121 176.870 0.155 0.000 1.123 180 L CA -0.377 54.540 54.840 0.128 0.000 0.900 180 L CB -0.290 41.815 42.059 0.076 0.000 1.146 180 L HN 0.148 nan 8.230 nan 0.000 0.484 181 H N 1.118 120.223 119.070 0.058 0.000 2.580 181 H HA 0.406 4.952 4.556 -0.015 0.000 0.322 181 H C -0.618 174.810 175.328 0.167 0.000 1.082 181 H CA -0.176 55.920 56.048 0.080 0.000 1.383 181 H CB 0.749 30.535 29.762 0.039 0.000 1.450 181 H HN -0.016 nan 8.280 nan 0.000 0.505 182 L N 4.862 125.844 121.223 -0.403 0.000 2.277 182 L HA 0.225 4.556 4.340 -0.015 0.000 0.284 182 L C -0.173 176.579 176.870 -0.197 0.000 1.028 182 L CA -0.709 54.074 54.840 -0.095 0.000 0.835 182 L CB 0.972 43.002 42.059 -0.048 0.000 1.215 182 L HN 0.631 nan 8.230 nan 0.000 0.425 183 E N 7.270 127.580 120.200 0.183 0.000 2.044 183 E HA 0.269 4.610 4.350 -0.015 0.000 0.282 183 E C -2.373 174.400 176.600 0.289 0.000 1.031 183 E CA -2.295 54.269 56.400 0.273 0.000 0.824 183 E CB 0.818 30.757 29.700 0.399 0.000 1.076 183 E HN 0.161 nan 8.360 nan 0.000 0.395 184 P HA 0.149 nan 4.420 nan 0.000 0.272 184 P C -2.543 174.810 177.300 0.088 0.000 1.223 184 P CA -1.477 61.703 63.100 0.134 0.000 0.784 184 P CB 0.351 32.126 31.700 0.125 0.000 0.923 185 P HA 0.199 nan 4.420 nan 0.000 0.279 185 P C -0.594 176.769 177.300 0.105 0.000 1.239 185 P CA -0.201 62.950 63.100 0.085 0.000 0.789 185 P CB 0.746 32.342 31.700 -0.173 0.000 0.933 186 K N 1.862 122.363 120.400 0.169 0.000 2.310 186 K HA 0.273 4.584 4.320 -0.015 0.000 0.290 186 K C 0.727 177.453 176.600 0.211 0.000 1.077 186 K CA -0.227 56.149 56.287 0.149 0.000 0.922 186 K CB 0.173 32.750 32.500 0.130 0.000 1.057 186 K HN 0.486 nan 8.250 nan 0.000 0.479 187 T N 0.668 115.328 114.554 0.177 0.000 2.907 187 T HA 0.408 4.749 4.350 -0.015 0.000 0.284 187 T C -0.337 174.557 174.700 0.323 0.000 1.004 187 T CA -0.801 61.435 62.100 0.227 0.000 1.063 187 T CB 1.156 70.088 68.868 0.106 0.000 0.992 187 T HN 0.774 nan 8.240 nan 0.000 0.483 188 H N -0.896 118.287 119.070 0.189 0.000 3.024 188 H HA 0.516 5.063 4.556 -0.015 0.000 0.324 188 H C -2.258 173.259 175.328 0.315 0.000 1.347 188 H CA -0.952 55.212 56.048 0.193 0.000 1.182 188 H CB 0.850 30.690 29.762 0.130 0.000 1.889 188 H HN 0.565 nan 8.280 nan 0.000 0.528 189 V N 2.394 122.461 119.914 0.254 0.000 2.459 189 V HA 0.461 4.572 4.120 -0.015 0.000 0.295 189 V C 0.523 176.834 176.094 0.361 0.000 1.029 189 V CA -0.104 62.373 62.300 0.294 0.000 0.874 189 V CB 1.468 33.540 31.823 0.415 0.000 0.985 189 V HN 1.023 nan 8.190 nan 0.000 0.438 190 T N 0.421 115.157 114.554 0.302 0.000 2.940 190 T HA 0.525 4.866 4.350 -0.015 0.000 0.288 190 T C -0.700 173.945 174.700 -0.091 0.000 1.033 190 T CA -0.638 61.590 62.100 0.213 0.000 1.033 190 T CB 1.840 70.879 68.868 0.284 0.000 1.079 190 T HN 0.723 nan 8.240 nan 0.000 0.496 191 H N 1.287 120.026 119.070 -0.553 0.000 2.589 191 H HA 0.292 4.839 4.556 -0.014 0.000 0.335 191 H C -1.111 173.737 175.328 -0.800 0.000 1.019 191 H CA -0.547 55.013 56.048 -0.813 0.000 1.213 191 H CB 0.749 29.713 29.762 -1.330 0.000 1.472 191 H HN 0.757 nan 8.280 nan 0.000 0.508 192 H N 6.516 125.301 119.070 -0.475 0.000 2.792 192 H HA 0.215 4.763 4.556 -0.013 0.000 0.298 192 H C -2.566 172.550 175.328 -0.353 0.000 1.042 192 H CA -1.749 54.134 56.048 -0.275 0.000 1.300 192 H CB 1.849 31.493 29.762 -0.196 0.000 1.431 192 H HN 0.499 nan 8.280 nan 0.000 0.496 193 P HA 0.122 nan 4.420 nan 0.000 0.271 193 P C 0.601 177.858 177.300 -0.072 0.000 1.216 193 P CA -0.087 62.942 63.100 -0.117 0.000 0.776 193 P CB 1.740 33.450 31.700 0.017 0.000 0.881 194 I N 0.465 120.987 120.570 -0.080 0.000 3.300 194 I HA 0.016 4.177 4.170 -0.015 0.000 0.279 194 I C 1.329 177.433 176.117 -0.022 0.000 1.172 194 I CA 0.671 61.937 61.300 -0.058 0.000 1.431 194 I CB 0.285 38.236 38.000 -0.082 0.000 1.240 194 I HN 0.511 nan 8.210 nan 0.000 0.453 195 S N -1.174 114.528 115.700 0.002 0.000 2.755 195 S HA 0.213 4.674 4.470 -0.015 0.000 0.286 195 S C -0.450 174.208 174.600 0.097 0.000 1.207 195 S CA -0.651 57.583 58.200 0.057 0.000 0.892 195 S CB 0.917 64.160 63.200 0.071 0.000 1.240 195 S HN 0.004 nan 8.310 nan 0.000 0.525 196 D N 0.306 120.806 120.400 0.166 0.000 2.277 196 D HA 0.057 4.688 4.640 -0.015 0.000 0.208 196 D C 1.305 177.621 176.300 0.027 0.000 0.962 196 D CA 1.399 55.439 54.000 0.066 0.000 0.865 196 D CB -0.329 40.459 40.800 -0.020 0.000 0.939 196 D HN 0.616 nan 8.370 nan 0.000 0.510 197 H N 0.505 119.565 119.070 -0.017 0.000 2.399 197 H HA 0.263 4.811 4.556 -0.015 0.000 0.300 197 H C 0.437 175.741 175.328 -0.040 0.000 1.048 197 H CA 0.576 56.612 56.048 -0.021 0.000 1.370 197 H CB 0.276 30.026 29.762 -0.021 0.000 1.428 197 H HN 0.125 nan 8.280 nan 0.000 0.534 198 E N -0.667 119.583 120.200 0.083 0.000 2.416 198 E HA 0.757 5.098 4.350 -0.015 0.000 0.273 198 E C -1.125 175.416 176.600 -0.097 0.000 0.935 198 E CA -1.048 55.330 56.400 -0.036 0.000 0.784 198 E CB 3.012 32.671 29.700 -0.068 0.000 1.301 198 E HN 0.248 nan 8.360 nan 0.000 0.454 199 A N 0.594 123.291 122.820 -0.206 0.000 2.606 199 A HA 0.650 4.961 4.320 -0.015 0.000 0.293 199 A C -1.073 176.251 177.584 -0.434 0.000 1.082 199 A CA -0.730 51.094 52.037 -0.355 0.000 0.685 199 A CB 1.839 20.499 19.000 -0.568 0.000 1.284 199 A HN 0.402 nan 8.150 nan 0.000 0.408 200 T N 1.813 116.101 114.554 -0.444 0.000 2.799 200 T HA 0.548 4.889 4.350 -0.015 0.000 0.286 200 T C -0.343 174.090 174.700 -0.446 0.000 0.973 200 T CA -0.043 61.833 62.100 -0.373 0.000 1.035 200 T CB 0.338 69.064 68.868 -0.236 0.000 0.932 200 T HN 0.414 nan 8.240 nan 0.000 0.469 201 L N 3.591 124.537 121.223 -0.461 0.000 2.272 201 L HA 0.590 4.921 4.340 -0.015 0.000 0.289 201 L C 0.250 177.057 176.870 -0.104 0.000 1.032 201 L CA -0.755 53.863 54.840 -0.371 0.000 0.810 201 L CB 1.353 43.069 42.059 -0.571 0.000 1.205 201 L HN 0.448 nan 8.230 nan 0.000 0.422 202 R N 2.837 123.397 120.500 0.100 0.000 2.439 202 R HA 0.379 4.710 4.340 -0.015 0.000 0.310 202 R C -1.248 175.163 176.300 0.186 0.000 0.955 202 R CA -0.321 55.823 56.100 0.073 0.000 0.853 202 R CB 1.460 31.613 30.300 -0.246 0.000 1.171 202 R HN 0.652 nan 8.270 nan 0.000 0.449 203 c N 6.816 125.550 118.600 0.223 0.000 2.265 203 c HA 0.538 5.099 4.570 -0.015 0.000 0.332 203 c C -0.991 173.065 174.090 -0.056 0.000 1.248 203 c CA -0.633 55.732 56.329 0.060 0.000 1.727 203 c CB -0.741 41.630 42.510 -0.232 0.000 2.348 203 c HN 0.879 nan 8.230 nan 0.000 0.519 204 W N 4.560 125.831 121.300 -0.048 0.000 2.433 204 W HA 0.580 5.232 4.660 -0.014 0.000 0.315 204 W C 0.087 176.686 176.519 0.134 0.000 1.087 204 W CA -0.453 56.932 57.345 0.066 0.000 1.205 204 W CB 1.117 30.554 29.460 -0.038 0.000 1.288 204 W HN 0.875 nan 8.180 nan 0.000 0.504 205 A N 5.207 128.258 122.820 0.385 0.000 2.267 205 A HA 0.838 5.149 4.320 -0.015 0.000 0.315 205 A C -1.216 176.704 177.584 0.559 0.000 1.297 205 A CA -0.555 51.673 52.037 0.319 0.000 0.865 205 A CB 0.261 19.303 19.000 0.069 0.000 1.165 205 A HN 0.703 nan 8.150 nan 0.000 0.513 206 L N 1.503 123.024 121.223 0.498 0.000 2.381 206 L HA 0.705 5.036 4.340 -0.015 0.000 0.268 206 L C 1.072 178.146 176.870 0.340 0.000 0.997 206 L CA -0.326 54.772 54.840 0.429 0.000 0.818 206 L CB 2.137 44.401 42.059 0.341 0.000 1.310 206 L HN 1.138 nan 8.230 nan 0.000 0.416 207 G N 1.921 110.825 108.800 0.175 0.000 2.246 207 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.273 207 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.273 207 G C -0.355 174.646 174.900 0.168 0.000 1.055 207 G CA 0.578 45.740 45.100 0.103 0.000 0.851 207 G HN 0.544 nan 8.290 nan 0.000 0.500 208 F N -1.855 118.173 119.950 0.130 0.000 2.509 208 F HA 0.907 5.424 4.527 -0.016 0.000 0.334 208 F C -0.222 175.778 175.800 0.334 0.000 1.060 208 F CA -2.696 55.354 58.000 0.083 0.000 0.997 208 F CB 1.264 40.093 39.000 -0.285 0.000 1.271 208 F HN 0.188 nan 8.300 nan 0.000 0.488 209 Y N 1.830 122.423 120.300 0.488 0.000 2.480 209 Y HA 0.431 4.972 4.550 -0.015 0.000 0.329 209 Y C -2.914 173.300 175.900 0.524 0.000 1.127 209 Y CA -2.384 56.014 58.100 0.496 0.000 1.037 209 Y CB 2.108 40.791 38.460 0.370 0.000 1.320 209 Y HN 0.543 nan 8.280 nan 0.000 0.446 210 P HA 0.144 nan 4.420 nan 0.000 0.282 210 P C -0.095 177.132 177.300 -0.122 0.000 1.286 210 P CA 0.643 63.342 63.100 -0.669 0.000 0.777 210 P CB 0.922 32.325 31.700 -0.496 0.000 1.184 211 A N -0.780 121.689 122.820 -0.585 0.000 1.968 211 A HA -0.103 4.208 4.320 -0.015 0.000 0.217 211 A C 1.178 178.673 177.584 -0.147 0.000 1.169 211 A CA 1.007 52.584 52.037 -0.765 0.000 0.638 211 A CB -1.125 16.990 19.000 -1.474 0.000 0.812 211 A HN 0.603 nan 8.150 nan 0.000 0.446 212 E N -0.002 120.113 120.200 -0.141 0.000 2.558 212 E HA 0.320 4.661 4.350 -0.015 0.000 0.255 212 E C -0.518 176.110 176.600 0.046 0.000 0.968 212 E CA 0.569 56.925 56.400 -0.073 0.000 0.939 212 E CB -0.110 29.514 29.700 -0.127 0.000 0.921 212 E HN 0.424 nan 8.360 nan 0.000 0.477 213 I N 2.803 123.371 120.570 -0.004 0.000 2.947 213 I HA 0.346 4.507 4.170 -0.015 0.000 0.301 213 I C -1.428 174.638 176.117 -0.084 0.000 1.453 213 I CA -0.346 60.920 61.300 -0.056 0.000 0.984 213 I CB 2.227 40.067 38.000 -0.266 0.000 1.333 213 I HN 0.473 nan 8.210 nan 0.000 0.475 214 T N 6.161 120.657 114.554 -0.097 0.000 2.937 214 T HA 0.567 4.908 4.350 -0.015 0.000 0.297 214 T C -0.993 173.652 174.700 -0.091 0.000 0.991 214 T CA -0.396 61.656 62.100 -0.080 0.000 0.990 214 T CB 1.233 70.064 68.868 -0.062 0.000 0.991 214 T HN 0.281 nan 8.240 nan 0.000 0.440 215 L N 3.933 125.101 121.223 -0.092 0.000 2.333 215 L HA 0.755 5.086 4.340 -0.015 0.000 0.280 215 L C 0.324 177.132 176.870 -0.104 0.000 1.004 215 L CA -0.737 54.029 54.840 -0.123 0.000 0.820 215 L CB 1.830 43.809 42.059 -0.132 0.000 1.247 215 L HN 0.786 nan 8.230 nan 0.000 0.416 216 T N -2.201 112.281 114.554 -0.120 0.000 2.896 216 T HA 0.587 4.928 4.350 -0.015 0.000 0.297 216 T C -1.264 173.393 174.700 -0.072 0.000 1.108 216 T CA -0.771 61.302 62.100 -0.045 0.000 1.004 216 T CB 1.544 70.408 68.868 -0.007 0.000 1.159 216 T HN 0.385 nan 8.240 nan 0.000 0.499 217 W N 0.516 121.917 121.300 0.168 0.000 2.627 217 W HA 0.657 5.307 4.660 -0.017 0.000 0.339 217 W C 0.066 176.706 176.519 0.203 0.000 1.058 217 W CA -0.621 56.857 57.345 0.222 0.000 1.223 217 W CB 2.038 31.626 29.460 0.213 0.000 1.389 217 W HN 0.661 nan 8.180 nan 0.000 0.541 218 Q N 1.493 121.603 119.800 0.517 0.000 2.397 218 Q HA 0.313 4.644 4.340 -0.015 0.000 0.275 218 Q C -1.125 174.974 176.000 0.164 0.000 1.090 218 Q CA -1.183 54.790 55.803 0.283 0.000 0.809 218 Q CB 2.831 31.671 28.738 0.171 0.000 1.362 218 Q HN 0.505 nan 8.270 nan 0.000 0.431 219 Q N 0.875 120.668 119.800 -0.011 0.000 2.327 219 Q HA 0.338 4.669 4.340 -0.015 0.000 0.270 219 Q C -1.042 174.843 176.000 -0.192 0.000 1.022 219 Q CA -0.638 54.966 55.803 -0.333 0.000 0.773 219 Q CB 1.231 29.579 28.738 -0.651 0.000 1.251 219 Q HN 0.540 nan 8.270 nan 0.000 0.457 220 D N 2.633 122.927 120.400 -0.177 0.000 2.870 220 D HA -0.196 4.435 4.640 -0.015 0.000 0.228 220 D C 0.645 176.935 176.300 -0.017 0.000 1.147 220 D CA 1.556 55.508 54.000 -0.080 0.000 0.757 220 D CB -1.242 39.508 40.800 -0.085 0.000 1.091 220 D HN 1.280 nan 8.370 nan 0.000 0.429 221 G N -0.431 108.379 108.800 0.017 0.000 2.153 221 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.252 221 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.252 221 G C -0.084 174.823 174.900 0.012 0.000 0.994 221 G CA 0.610 45.730 45.100 0.033 0.000 0.698 221 G HN 0.378 nan 8.290 nan 0.000 0.521 222 E N 0.190 120.402 120.200 0.020 0.000 2.199 222 E HA 0.551 4.892 4.350 -0.015 0.000 0.269 222 E C 0.874 177.516 176.600 0.069 0.000 0.899 222 E CA -0.143 56.276 56.400 0.030 0.000 0.772 222 E CB 1.232 30.957 29.700 0.041 0.000 1.155 222 E HN 0.620 nan 8.360 nan 0.000 0.408 223 G N 1.981 110.805 108.800 0.039 0.000 2.238 223 G HA2 -0.107 3.844 3.960 -0.015 0.000 0.234 223 G HA3 -0.107 3.844 3.960 -0.015 0.000 0.234 223 G C -0.126 174.870 174.900 0.160 0.000 1.181 223 G CA 0.474 45.615 45.100 0.069 0.000 0.871 223 G HN 0.519 nan 8.290 nan 0.000 0.490 224 H N 1.841 120.971 119.070 0.099 0.000 3.162 224 H HA 0.237 4.784 4.556 -0.015 0.000 0.309 224 H C 0.213 175.625 175.328 0.140 0.000 1.156 224 H CA -0.358 55.766 56.048 0.127 0.000 1.586 224 H CB 0.994 30.867 29.762 0.185 0.000 1.740 224 H HN 0.392 nan 8.280 nan 0.000 0.525 225 T N 2.852 117.328 114.554 -0.128 0.000 3.086 225 T HA 0.063 4.404 4.350 -0.015 0.000 0.250 225 T C 0.816 175.436 174.700 -0.133 0.000 1.074 225 T CA 0.042 62.110 62.100 -0.054 0.000 0.988 225 T CB 0.347 69.196 68.868 -0.032 0.000 0.988 225 T HN 0.503 nan 8.240 nan 0.000 0.530 226 Q N 2.075 121.638 119.800 -0.395 0.000 2.313 226 Q HA 0.105 4.436 4.340 -0.015 0.000 0.266 226 Q C -0.238 175.754 176.000 -0.012 0.000 0.989 226 Q CA 0.031 55.704 55.803 -0.218 0.000 0.890 226 Q CB 0.310 28.882 28.738 -0.276 0.000 1.200 226 Q HN 0.248 nan 8.270 nan 0.000 0.396 227 D N 1.324 121.724 120.400 0.000 0.000 2.751 227 D HA -0.156 4.475 4.640 -0.015 0.000 0.233 227 D C -0.757 175.551 176.300 0.013 0.000 1.149 227 D CA 1.026 55.030 54.000 0.006 0.000 0.682 227 D CB -1.394 39.407 40.800 0.003 0.000 1.068 227 D HN 0.452 nan 8.370 nan 0.000 0.429 228 T N 0.461 115.041 114.554 0.043 0.000 2.943 228 T HA 0.590 4.931 4.350 -0.015 0.000 0.284 228 T C 0.141 174.888 174.700 0.079 0.000 1.015 228 T CA -0.506 61.650 62.100 0.093 0.000 1.042 228 T CB 2.889 71.846 68.868 0.149 0.000 1.055 228 T HN 0.092 nan 8.240 nan 0.000 0.500 229 E N 0.715 120.991 120.200 0.126 0.000 2.381 229 E HA 0.503 4.844 4.350 -0.015 0.000 0.286 229 E C -2.094 174.554 176.600 0.080 0.000 0.960 229 E CA -0.621 55.832 56.400 0.088 0.000 0.793 229 E CB 2.121 31.901 29.700 0.133 0.000 1.225 229 E HN 0.328 nan 8.360 nan 0.000 0.420 230 L N 4.375 125.558 121.223 -0.067 0.000 2.476 230 L HA 0.452 4.783 4.340 -0.015 0.000 0.269 230 L C -1.042 175.613 176.870 -0.358 0.000 0.965 230 L CA -0.724 54.014 54.840 -0.170 0.000 0.845 230 L CB 1.725 43.739 42.059 -0.075 0.000 1.259 230 L HN 0.380 nan 8.230 nan 0.000 0.403 231 V N 1.134 120.650 119.914 -0.662 0.000 2.904 231 V HA 0.537 4.648 4.120 -0.015 0.000 0.305 231 V C 0.267 176.145 176.094 -0.360 0.000 1.067 231 V CA -0.675 61.243 62.300 -0.636 0.000 1.044 231 V CB 0.982 32.172 31.823 -1.055 0.000 1.050 231 V HN 0.824 nan 8.190 nan 0.000 0.475 232 E N 1.325 121.377 120.200 -0.247 0.000 2.413 232 E HA 0.134 4.475 4.350 -0.015 0.000 0.263 232 E C 0.072 176.601 176.600 -0.118 0.000 1.015 232 E CA -0.020 56.289 56.400 -0.152 0.000 0.916 232 E CB 0.417 30.051 29.700 -0.110 0.000 0.947 232 E HN 0.821 nan 8.360 nan 0.000 0.440 233 T N 3.645 118.163 114.554 -0.060 0.000 2.908 233 T HA 0.040 4.381 4.350 -0.015 0.000 0.301 233 T C 0.298 175.035 174.700 0.061 0.000 1.019 233 T CA 0.347 62.463 62.100 0.026 0.000 1.152 233 T CB 0.064 68.949 68.868 0.028 0.000 0.966 233 T HN 0.401 nan 8.240 nan 0.000 0.540 234 R N 3.473 124.040 120.500 0.112 0.000 2.854 234 R HA 0.662 4.993 4.340 -0.015 0.000 0.271 234 R C -3.085 173.300 176.300 0.143 0.000 0.996 234 R CA -2.514 53.656 56.100 0.116 0.000 0.961 234 R CB 0.922 31.255 30.300 0.054 0.000 1.182 234 R HN 0.265 nan 8.270 nan 0.000 0.479 235 P HA 0.078 nan 4.420 nan 0.000 0.286 235 P C -0.092 177.110 177.300 -0.163 0.000 1.269 235 P CA -0.235 62.739 63.100 -0.209 0.000 0.787 235 P CB 1.736 33.317 31.700 -0.198 0.000 0.920 236 A N 3.746 126.428 122.820 -0.230 0.000 1.972 236 A HA 0.129 4.440 4.320 -0.015 0.000 0.219 236 A C 1.724 179.247 177.584 -0.101 0.000 1.169 236 A CA 1.881 53.846 52.037 -0.119 0.000 0.635 236 A CB -1.422 17.506 19.000 -0.119 0.000 0.810 236 A HN 0.710 nan 8.150 nan 0.000 0.446 237 G N -0.697 108.014 108.800 -0.150 0.000 2.184 237 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.206 237 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.206 237 G C 0.224 175.071 174.900 -0.088 0.000 0.995 237 G CA 0.845 45.886 45.100 -0.098 0.000 0.651 237 G HN 0.904 nan 8.290 nan 0.000 0.511 238 D N -0.492 119.846 120.400 -0.103 0.000 2.501 238 D HA 0.460 5.091 4.640 -0.015 0.000 0.224 238 D C 1.630 177.884 176.300 -0.077 0.000 1.202 238 D CA 0.570 54.527 54.000 -0.072 0.000 0.829 238 D CB -0.201 40.570 40.800 -0.048 0.000 1.023 238 D HN 1.518 nan 8.370 nan 0.000 0.499 239 G N 0.247 108.972 108.800 -0.126 0.000 2.284 239 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.230 239 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.230 239 G C 0.611 175.425 174.900 -0.143 0.000 1.021 239 G CA 0.359 45.404 45.100 -0.091 0.000 0.619 239 G HN 0.803 nan 8.290 nan 0.000 0.510 240 T N -1.025 113.409 114.554 -0.200 0.000 2.849 240 T HA 0.773 5.114 4.350 -0.015 0.000 0.276 240 T C -0.043 174.264 174.700 -0.654 0.000 0.971 240 T CA -0.484 61.498 62.100 -0.198 0.000 0.949 240 T CB 1.862 70.700 68.868 -0.052 0.000 1.093 240 T HN 0.444 nan 8.240 nan 0.000 0.545 241 F N -0.452 119.233 119.950 -0.443 0.000 2.611 241 F HA 0.605 5.121 4.527 -0.018 0.000 0.324 241 F C 0.429 175.743 175.800 -0.810 0.000 1.061 241 F CA -1.030 56.609 58.000 -0.600 0.000 0.954 241 F CB 2.263 40.863 39.000 -0.667 0.000 1.301 241 F HN 0.573 nan 8.300 nan 0.000 0.482 242 Q N 0.723 120.441 119.800 -0.137 0.000 2.458 242 Q HA 0.717 5.048 4.340 -0.015 0.000 0.282 242 Q C -1.439 174.736 176.000 0.290 0.000 1.106 242 Q CA -1.357 54.541 55.803 0.158 0.000 0.814 242 Q CB 3.723 32.590 28.738 0.214 0.000 1.425 242 Q HN 0.541 nan 8.270 nan 0.000 0.437 243 K N 0.990 121.600 120.400 0.350 0.000 2.653 243 K HA 0.342 4.653 4.320 -0.015 0.000 0.274 243 K C -2.181 174.498 176.600 0.132 0.000 0.974 243 K CA -0.549 55.831 56.287 0.156 0.000 0.868 243 K CB 1.607 34.231 32.500 0.207 0.000 1.408 243 K HN 0.792 nan 8.250 nan 0.000 0.397 244 W N 1.220 122.433 121.300 -0.145 0.000 3.167 244 W HA 0.806 5.459 4.660 -0.011 0.000 0.324 244 W C -1.946 174.449 176.519 -0.208 0.000 1.230 244 W CA -0.992 56.165 57.345 -0.314 0.000 1.184 244 W CB 1.291 30.277 29.460 -0.791 0.000 1.414 244 W HN 0.689 nan 8.180 nan 0.000 0.551 245 A N 1.556 124.585 122.820 0.347 0.000 2.386 245 A HA 0.935 5.246 4.320 -0.015 0.000 0.311 245 A C -1.282 176.729 177.584 0.711 0.000 1.068 245 A CA -0.554 51.726 52.037 0.405 0.000 0.743 245 A CB 1.474 20.562 19.000 0.146 0.000 1.258 245 A HN 1.333 nan 8.150 nan 0.000 0.429 246 A N 0.682 123.894 122.820 0.654 0.000 2.435 246 A HA 0.816 5.127 4.320 -0.015 0.000 0.304 246 A C -1.267 176.309 177.584 -0.014 0.000 1.064 246 A CA -0.643 51.587 52.037 0.323 0.000 0.727 246 A CB 1.730 20.852 19.000 0.203 0.000 1.284 246 A HN 2.028 nan 8.150 nan 0.000 0.415 247 V N 2.635 122.276 119.914 -0.455 0.000 2.733 247 V HA 0.494 4.605 4.120 -0.015 0.000 0.306 247 V C -1.071 174.690 176.094 -0.555 0.000 1.084 247 V CA -0.452 61.488 62.300 -0.599 0.000 0.905 247 V CB 2.076 33.203 31.823 -1.160 0.000 1.010 247 V HN 0.829 nan 8.190 nan 0.000 0.424 248 V N 7.489 127.181 119.914 -0.371 0.000 2.427 248 V HA 0.414 4.525 4.120 -0.015 0.000 0.268 248 V C 0.045 175.883 176.094 -0.428 0.000 1.046 248 V CA -0.037 62.061 62.300 -0.337 0.000 0.970 248 V CB 1.297 33.005 31.823 -0.192 0.000 1.001 248 V HN 0.626 nan 8.190 nan 0.000 0.476 249 V N 7.849 127.467 119.914 -0.493 0.000 2.628 249 V HA 0.451 4.562 4.120 -0.015 0.000 0.306 249 V C -2.379 173.577 176.094 -0.229 0.000 1.045 249 V CA -2.194 59.800 62.300 -0.509 0.000 0.905 249 V CB 2.306 33.690 31.823 -0.732 0.000 0.997 249 V HN 0.698 nan 8.190 nan 0.000 0.436 250 P HA 0.200 nan 4.420 nan 0.000 0.275 250 P C -0.319 176.984 177.300 0.004 0.000 1.227 250 P CA -0.133 62.957 63.100 -0.017 0.000 0.781 250 P CB 0.415 32.136 31.700 0.034 0.000 0.906 251 S N 2.206 117.915 115.700 0.016 0.000 2.593 251 S HA 0.223 4.684 4.470 -0.015 0.000 0.300 251 S C 1.642 176.275 174.600 0.055 0.000 1.267 251 S CA 1.209 59.431 58.200 0.037 0.000 1.065 251 S CB -0.883 62.330 63.200 0.021 0.000 0.807 251 S HN 0.946 nan 8.310 nan 0.000 0.499 252 G N 2.668 111.521 108.800 0.089 0.000 2.162 252 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.260 252 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.260 252 G C 0.401 175.368 174.900 0.112 0.000 0.976 252 G CA 0.358 45.516 45.100 0.098 0.000 0.655 252 G HN 0.727 nan 8.290 nan 0.000 0.533 253 E N -0.227 120.052 120.200 0.132 0.000 2.498 253 E HA 0.156 4.497 4.350 -0.015 0.000 0.203 253 E C 1.714 178.484 176.600 0.283 0.000 1.013 253 E CA 0.361 56.871 56.400 0.183 0.000 0.927 253 E CB 0.184 30.014 29.700 0.217 0.000 1.012 253 E HN 0.574 nan 8.360 nan 0.000 0.482 254 E N 1.333 121.682 120.200 0.250 0.000 2.147 254 E HA -0.202 4.139 4.350 -0.015 0.000 0.199 254 E C 1.648 178.464 176.600 0.360 0.000 1.005 254 E CA 1.060 57.645 56.400 0.310 0.000 0.810 254 E CB -0.037 29.884 29.700 0.369 0.000 0.736 254 E HN 0.091 nan 8.360 nan 0.000 0.460 255 Q N -0.004 119.958 119.800 0.271 0.000 2.515 255 Q HA -0.016 4.315 4.340 -0.015 0.000 0.212 255 Q C 1.339 177.422 176.000 0.140 0.000 0.970 255 Q CA 0.594 56.517 55.803 0.201 0.000 0.941 255 Q CB 0.083 28.900 28.738 0.131 0.000 0.998 255 Q HN 0.300 nan 8.270 nan 0.000 0.518 256 R N -0.872 119.698 120.500 0.117 0.000 2.276 256 R HA 0.058 4.389 4.340 -0.015 0.000 0.196 256 R C -0.212 175.938 176.300 -0.250 0.000 0.961 256 R CA 0.170 56.205 56.100 -0.109 0.000 1.024 256 R CB 0.508 30.655 30.300 -0.254 0.000 0.940 256 R HN 0.118 nan 8.270 nan 0.000 0.480 257 Y N 0.377 120.736 120.300 0.098 0.000 2.331 257 Y HA 0.218 4.759 4.550 -0.015 0.000 0.338 257 Y C 0.318 176.433 175.900 0.359 0.000 0.992 257 Y CA -0.803 57.391 58.100 0.157 0.000 1.121 257 Y CB 1.787 40.220 38.460 -0.046 0.000 1.184 257 Y HN -0.127 nan 8.280 nan 0.000 0.469 258 T N -0.455 114.409 114.554 0.517 0.000 2.863 258 T HA 0.494 4.835 4.350 -0.015 0.000 0.285 258 T C -0.792 174.107 174.700 0.331 0.000 1.009 258 T CA -0.849 61.466 62.100 0.358 0.000 0.989 258 T CB 1.259 70.217 68.868 0.149 0.000 1.004 258 T HN 0.747 nan 8.240 nan 0.000 0.455 259 c N 3.536 122.056 118.600 -0.133 0.000 2.341 259 c HA 0.736 5.297 4.570 -0.015 0.000 0.338 259 c C -0.774 173.067 174.090 -0.415 0.000 1.257 259 c CA -0.297 55.706 56.329 -0.542 0.000 1.883 259 c CB -0.924 40.989 42.510 -0.994 0.000 2.334 259 c HN 1.042 nan 8.230 nan 0.000 0.524 260 H N 2.765 121.688 119.070 -0.244 0.000 2.489 260 H HA 0.613 5.159 4.556 -0.015 0.000 0.343 260 H C -0.560 174.675 175.328 -0.155 0.000 1.086 260 H CA -0.417 55.547 56.048 -0.139 0.000 1.198 260 H CB 1.568 31.284 29.762 -0.077 0.000 1.490 260 H HN 0.483 nan 8.280 nan 0.000 0.504 261 V N 4.000 123.894 119.914 -0.034 0.000 2.376 261 V HA 0.276 4.387 4.120 -0.015 0.000 0.287 261 V C -0.492 175.580 176.094 -0.036 0.000 1.015 261 V CA -0.870 61.389 62.300 -0.069 0.000 0.834 261 V CB 1.220 32.983 31.823 -0.099 0.000 1.001 261 V HN 0.750 nan 8.190 nan 0.000 0.428 262 Q N 3.614 123.390 119.800 -0.040 0.000 2.307 262 Q HA 0.699 5.030 4.340 -0.015 0.000 0.262 262 Q C -1.037 174.959 176.000 -0.006 0.000 0.961 262 Q CA -0.603 55.187 55.803 -0.023 0.000 0.882 262 Q CB 2.340 31.058 28.738 -0.032 0.000 1.264 262 Q HN 0.831 nan 8.270 nan 0.000 0.446 263 H N 0.060 119.064 119.070 -0.110 0.000 3.038 263 H HA 0.056 4.603 4.556 -0.016 0.000 0.362 263 H C 0.009 175.298 175.328 -0.065 0.000 1.167 263 H CA -0.424 55.555 56.048 -0.115 0.000 1.197 263 H CB 1.740 31.405 29.762 -0.162 0.000 1.840 263 H HN 0.759 nan 8.280 nan 0.000 0.540 264 E N 2.252 122.086 120.200 -0.610 0.000 2.209 264 E HA -0.106 4.235 4.350 -0.015 0.000 0.196 264 E C 1.340 177.816 176.600 -0.207 0.000 0.993 264 E CA 1.423 57.593 56.400 -0.384 0.000 0.819 264 E CB -0.232 29.216 29.700 -0.421 0.000 0.745 264 E HN 0.807 nan 8.360 nan 0.000 0.477 265 G N 0.329 109.088 108.800 -0.069 0.000 2.813 265 G HA2 0.080 4.031 3.960 -0.015 0.000 0.209 265 G HA3 0.080 4.031 3.960 -0.015 0.000 0.209 265 G C 0.410 175.383 174.900 0.121 0.000 1.150 265 G CA -0.269 44.917 45.100 0.143 0.000 0.785 265 G HN 0.061 nan 8.290 nan 0.000 0.535 266 L N 1.458 122.745 121.223 0.107 0.000 2.275 266 L HA 0.276 4.607 4.340 -0.015 0.000 0.288 266 L C -0.830 176.056 176.870 0.026 0.000 1.046 266 L CA -1.912 52.966 54.840 0.064 0.000 0.805 266 L CB 1.880 43.974 42.059 0.059 0.000 1.193 266 L HN -0.078 nan 8.230 nan 0.000 0.426 267 P HA -0.139 nan 4.420 nan 0.000 0.216 267 P C 0.078 177.381 177.300 0.005 0.000 1.150 267 P CA 1.351 64.457 63.100 0.010 0.000 0.843 267 P CB 0.498 32.207 31.700 0.014 0.000 0.787 268 E N -1.430 118.776 120.200 0.010 0.000 2.413 268 E HA 0.356 4.697 4.350 -0.015 0.000 0.277 268 E C -2.725 173.882 176.600 0.011 0.000 0.958 268 E CA -2.476 53.929 56.400 0.008 0.000 0.779 268 E CB 2.016 31.722 29.700 0.009 0.000 1.278 268 E HN -0.061 nan 8.360 nan 0.000 0.456 269 P HA -0.018 nan 4.420 nan 0.000 0.265 269 P C -0.631 176.676 177.300 0.011 0.000 1.193 269 P CA 0.073 63.182 63.100 0.016 0.000 0.765 269 P CB 0.448 32.167 31.700 0.030 0.000 0.823 270 V N 3.924 123.834 119.914 -0.006 0.000 2.617 270 V HA 0.315 4.426 4.120 -0.015 0.000 0.298 270 V C 0.696 176.735 176.094 -0.092 0.000 1.048 270 V CA 0.019 62.301 62.300 -0.031 0.000 0.964 270 V CB 1.634 33.442 31.823 -0.025 0.000 1.004 270 V HN 0.574 nan 8.190 nan 0.000 0.466 271 T N 5.894 120.371 114.554 -0.128 0.000 2.807 271 T HA 0.606 4.947 4.350 -0.015 0.000 0.279 271 T C -0.757 173.838 174.700 -0.176 0.000 0.993 271 T CA -0.364 61.565 62.100 -0.285 0.000 0.970 271 T CB 0.978 69.678 68.868 -0.279 0.000 0.950 271 T HN 0.206 nan 8.240 nan 0.000 0.441 272 L N 2.629 123.734 121.223 -0.197 0.000 2.301 272 L HA 0.726 5.057 4.340 -0.015 0.000 0.264 272 L C 0.097 176.983 176.870 0.027 0.000 1.016 272 L CA -0.851 53.956 54.840 -0.056 0.000 0.821 272 L CB 2.212 44.243 42.059 -0.047 0.000 1.346 272 L HN 0.569 nan 8.230 nan 0.000 0.429 273 R N -0.156 120.424 120.500 0.132 0.000 2.692 273 R HA 0.182 4.513 4.340 -0.015 0.000 0.269 273 R C -1.860 174.628 176.300 0.313 0.000 1.030 273 R CA -0.747 55.497 56.100 0.240 0.000 0.882 273 R CB 2.385 32.783 30.300 0.163 0.000 1.250 273 R HN 0.539 nan 8.270 nan 0.000 0.465 274 W N 3.829 125.237 121.300 0.179 0.000 2.356 274 W HA 0.217 4.869 4.660 -0.014 0.000 0.311 274 W C -0.527 176.047 176.519 0.091 0.000 1.328 274 W CA -0.298 57.136 57.345 0.148 0.000 1.251 274 W CB 0.547 30.105 29.460 0.164 0.000 1.280 274 W HN 0.232 nan 8.180 nan 0.000 0.524 275 K N 8.417 128.626 120.400 -0.318 0.000 2.250 275 K HA 0.198 4.509 4.320 -0.015 0.000 0.285 275 K C -1.846 174.158 176.600 -0.993 0.000 1.097 275 K CA -1.346 54.646 56.287 -0.493 0.000 0.913 275 K CB 0.419 32.783 32.500 -0.226 0.000 1.179 275 K HN 0.216 nan 8.250 nan 0.000 0.462 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.133 63.100 -1.611 0.000 0.800 276 P CB 0.000 31.132 31.700 -0.947 0.000 0.726