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 8tln_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.108 176.117 -0.014 0.000 1.063 1 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 1 I CB 0.000 37.822 38.000 -0.296 0.000 1.214 2 T N 3.592 118.132 114.554 -0.023 0.000 2.779 2 T HA 0.800 5.150 4.350 -0.000 0.000 0.280 2 T C 0.073 174.777 174.700 0.006 0.000 0.987 2 T CA -0.341 61.763 62.100 0.007 0.000 0.966 2 T CB 1.767 70.636 68.868 0.002 0.000 0.933 2 T HN 0.962 nan 8.240 nan 0.000 0.442 3 G N 1.654 110.472 108.800 0.031 0.000 2.428 3 G HA2 0.503 4.463 3.960 -0.000 0.000 0.305 3 G HA3 0.503 4.463 3.960 -0.000 0.000 0.305 3 G C -1.216 173.730 174.900 0.078 0.000 1.260 3 G CA -0.673 44.450 45.100 0.038 0.000 0.853 3 G HN 0.582 nan 8.290 nan 0.000 0.480 4 T N 1.356 115.984 114.554 0.125 0.000 2.837 4 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 4 T C 0.352 175.152 174.700 0.166 0.000 0.984 4 T CA -0.090 62.097 62.100 0.146 0.000 1.049 4 T CB 1.303 70.291 68.868 0.200 0.000 0.947 4 T HN 0.503 nan 8.240 nan 0.000 0.472 5 S N 2.329 118.100 115.700 0.118 0.000 2.564 5 S HA 0.534 5.004 4.470 -0.000 0.000 0.278 5 S C 0.505 175.181 174.600 0.127 0.000 1.333 5 S CA -0.446 57.822 58.200 0.113 0.000 1.048 5 S CB 1.004 64.243 63.200 0.065 0.000 0.900 5 S HN 0.811 nan 8.310 nan 0.000 0.505 6 T N 1.229 115.869 114.554 0.145 0.000 2.671 6 T HA 0.585 4.935 4.350 -0.000 0.000 0.300 6 T C -1.774 172.987 174.700 0.102 0.000 1.238 6 T CA -0.491 61.688 62.100 0.132 0.000 1.020 6 T CB 0.943 69.925 68.868 0.190 0.000 1.503 6 T HN 0.310 nan 8.240 nan 0.000 0.497 7 V N 1.316 121.273 119.914 0.071 0.000 2.588 7 V HA 0.816 4.936 4.120 -0.000 0.000 0.304 7 V C 0.727 176.839 176.094 0.029 0.000 1.042 7 V CA -0.286 62.042 62.300 0.047 0.000 0.877 7 V CB 1.383 33.224 31.823 0.031 0.000 0.996 7 V HN 1.107 nan 8.190 nan 0.000 0.425 8 G N 1.798 110.618 108.800 0.033 0.000 2.932 8 G HA2 0.760 4.720 3.960 -0.000 0.000 0.283 8 G HA3 0.760 4.720 3.960 -0.000 0.000 0.283 8 G C -1.400 173.513 174.900 0.022 0.000 1.336 8 G CA -0.750 44.379 45.100 0.048 0.000 1.056 8 G HN 0.796 nan 8.290 nan 0.000 0.522 9 V N -1.022 118.919 119.914 0.045 0.000 2.925 9 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 9 V C 0.119 176.028 176.094 -0.308 0.000 1.104 9 V CA 0.564 62.822 62.300 -0.069 0.000 0.954 9 V CB 1.777 33.624 31.823 0.039 0.000 1.022 9 V HN 1.643 nan 8.190 nan 0.000 0.427 10 G N 4.350 112.832 108.800 -0.530 0.000 2.619 10 G HA2 0.631 4.591 3.960 -0.000 0.000 0.305 10 G HA3 0.631 4.591 3.960 -0.000 0.000 0.305 10 G C -1.763 172.736 174.900 -0.668 0.000 1.330 10 G CA -0.937 43.595 45.100 -0.947 0.000 0.789 10 G HN 0.788 nan 8.290 nan 0.000 0.487 11 R N -0.854 119.361 120.500 -0.476 0.000 2.686 11 R HA 0.606 4.946 4.340 -0.000 0.000 0.286 11 R C 0.355 176.554 176.300 -0.169 0.000 0.969 11 R CA -0.317 55.687 56.100 -0.161 0.000 0.898 11 R CB 1.993 32.349 30.300 0.093 0.000 1.183 11 R HN 0.799 nan 8.270 nan 0.000 0.456 12 G N 0.459 109.158 108.800 -0.167 0.000 2.557 12 G HA2 0.210 4.170 3.960 -0.000 0.000 0.292 12 G HA3 0.210 4.170 3.960 -0.000 0.000 0.292 12 G C 0.918 175.771 174.900 -0.079 0.000 1.237 12 G CA -0.620 44.374 45.100 -0.177 0.000 0.978 12 G HN 0.388 nan 8.290 nan 0.000 0.498 13 V N 0.091 119.965 119.914 -0.067 0.000 2.392 13 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 13 V C 2.527 178.631 176.094 0.017 0.000 1.059 13 V CA 1.406 63.700 62.300 -0.010 0.000 1.051 13 V CB -0.601 31.224 31.823 0.003 0.000 0.658 13 V HN 0.482 nan 8.190 nan 0.000 0.455 14 L N 0.185 121.417 121.223 0.015 0.000 2.627 14 L HA 0.265 4.605 4.340 -0.000 0.000 0.233 14 L C 1.765 178.644 176.870 0.016 0.000 1.144 14 L CA 0.822 55.676 54.840 0.024 0.000 0.892 14 L CB -0.624 41.453 42.059 0.031 0.000 1.039 14 L HN 0.576 nan 8.230 nan 0.000 0.442 15 G N 0.171 108.978 108.800 0.011 0.000 2.195 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 15 G C 0.013 174.923 174.900 0.016 0.000 0.984 15 G CA 0.213 45.327 45.100 0.024 0.000 0.633 15 G HN 0.526 nan 8.290 nan 0.000 0.525 16 D N 0.529 120.919 120.400 -0.017 0.000 2.302 16 D HA 0.417 5.057 4.640 -0.000 0.000 0.248 16 D C 0.211 176.470 176.300 -0.068 0.000 1.094 16 D CA -0.322 53.656 54.000 -0.037 0.000 0.897 16 D CB 1.155 41.918 40.800 -0.062 0.000 1.200 16 D HN 0.439 nan 8.370 nan 0.000 0.429 17 Q N 0.930 120.707 119.800 -0.037 0.000 2.261 17 Q HA 0.250 4.590 4.340 -0.000 0.000 0.252 17 Q C -0.511 175.402 176.000 -0.144 0.000 0.915 17 Q CA -0.602 55.180 55.803 -0.036 0.000 0.915 17 Q CB 0.773 29.563 28.738 0.088 0.000 1.204 17 Q HN 0.545 nan 8.270 nan 0.000 0.421 18 K N 2.146 122.408 120.400 -0.230 0.000 2.533 18 K HA 0.456 4.776 4.320 -0.000 0.000 0.272 18 K C -1.215 175.260 176.600 -0.208 0.000 0.985 18 K CA -1.006 55.098 56.287 -0.305 0.000 0.876 18 K CB 0.995 33.081 32.500 -0.690 0.000 1.452 18 K HN 0.421 nan 8.250 nan 0.000 0.439 19 N N 1.236 119.878 118.700 -0.097 0.000 2.473 19 N HA 0.520 5.260 4.740 -0.000 0.000 0.291 19 N C -0.232 175.296 175.510 0.031 0.000 1.083 19 N CA -0.500 52.535 53.050 -0.025 0.000 0.951 19 N CB 1.052 39.554 38.487 0.026 0.000 1.164 19 N HN 0.585 nan 8.380 nan 0.000 0.480 20 I N -1.827 118.736 120.570 -0.012 0.000 2.934 20 I HA 0.505 4.675 4.170 -0.000 0.000 0.306 20 I C -0.580 175.553 176.117 0.026 0.000 1.110 20 I CA -1.108 60.212 61.300 0.034 0.000 1.019 20 I CB 2.028 39.991 38.000 -0.062 0.000 1.227 20 I HN 0.161 nan 8.210 nan 0.000 0.434 21 N N 2.170 120.906 118.700 0.059 0.000 2.422 21 N HA 0.464 5.204 4.740 -0.000 0.000 0.264 21 N C -0.441 175.145 175.510 0.128 0.000 1.063 21 N CA -0.210 52.877 53.050 0.062 0.000 0.959 21 N CB 1.342 39.828 38.487 -0.002 0.000 1.087 21 N HN 0.790 nan 8.380 nan 0.000 0.483 22 T N -1.234 113.389 114.554 0.115 0.000 2.858 22 T HA 0.583 4.933 4.350 -0.000 0.000 0.285 22 T C -0.331 174.497 174.700 0.212 0.000 1.052 22 T CA -0.755 61.441 62.100 0.161 0.000 1.009 22 T CB 1.788 70.799 68.868 0.238 0.000 1.241 22 T HN 0.153 nan 8.240 nan 0.000 0.542 23 T N 1.161 115.886 114.554 0.285 0.000 2.886 23 T HA 0.503 4.853 4.350 -0.000 0.000 0.292 23 T C -1.964 172.962 174.700 0.377 0.000 1.012 23 T CA -0.491 61.778 62.100 0.281 0.000 0.982 23 T CB 1.120 70.109 68.868 0.201 0.000 1.018 23 T HN 0.652 nan 8.240 nan 0.000 0.451 24 Y N 1.927 122.319 120.300 0.154 0.000 2.335 24 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 24 Y C -0.094 175.809 175.900 0.005 0.000 0.977 24 Y CA -0.558 57.532 58.100 -0.016 0.000 1.114 24 Y CB 1.391 39.774 38.460 -0.128 0.000 1.182 24 Y HN 0.583 nan 8.280 nan 0.000 0.463 25 S N 4.752 120.064 115.700 -0.647 0.000 2.548 25 S HA 0.366 4.836 4.470 -0.000 0.000 0.168 25 S C 0.006 174.323 174.600 -0.472 0.000 1.068 25 S CA 0.353 58.244 58.200 -0.515 0.000 1.129 25 S CB -0.344 62.804 63.200 -0.087 0.000 1.435 25 S HN 1.058 nan 8.310 nan 0.000 0.410 26 T N 1.622 115.666 114.554 -0.850 0.000 13.332 26 T HA -0.249 4.101 4.350 -0.000 0.000 0.417 26 T C 0.008 174.382 174.700 -0.544 0.000 1.456 26 T CA 1.818 63.620 62.100 -0.497 0.000 2.379 26 T CB -1.423 67.305 68.868 -0.234 0.000 2.783 26 T HN 0.615 nan 8.240 nan 0.000 0.576 27 Y N -0.048 120.044 120.300 -0.348 0.000 2.545 27 Y HA 0.627 5.177 4.550 -0.000 0.000 0.324 27 Y C 0.001 175.598 175.900 -0.504 0.000 1.220 27 Y CA -1.034 56.832 58.100 -0.390 0.000 1.290 27 Y CB 0.662 38.755 38.460 -0.612 0.000 1.355 27 Y HN 0.276 nan 8.280 nan 0.000 0.516 28 Y N 0.429 120.776 120.300 0.080 0.000 2.328 28 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 28 Y C -1.023 174.877 175.900 0.000 0.000 1.008 28 Y CA -0.752 57.448 58.100 0.167 0.000 1.129 28 Y CB 0.361 38.968 38.460 0.245 0.000 1.185 28 Y HN 0.350 nan 8.280 nan 0.000 0.476 29 Y N 2.082 122.598 120.300 0.361 0.000 2.487 29 Y HA 0.420 4.969 4.550 -0.000 0.000 0.337 29 Y C -0.102 175.876 175.900 0.129 0.000 1.076 29 Y CA -1.236 57.013 58.100 0.248 0.000 1.115 29 Y CB 1.185 39.726 38.460 0.135 0.000 1.235 29 Y HN 0.387 nan 8.280 nan 0.000 0.468 30 L N 3.291 124.602 121.223 0.147 0.000 2.384 30 L HA 0.213 4.553 4.340 -0.000 0.000 0.258 30 L C -0.327 176.407 176.870 -0.226 0.000 1.266 30 L CA 0.283 54.887 54.840 -0.393 0.000 1.162 30 L CB -0.334 41.321 42.059 -0.673 0.000 1.375 30 L HN 0.558 nan 8.230 nan 0.000 0.420 31 Q N 2.003 121.774 119.800 -0.049 0.000 2.275 31 Q HA 0.191 4.531 4.340 -0.000 0.000 0.266 31 Q C -1.485 174.470 176.000 -0.075 0.000 1.002 31 Q CA -0.682 55.040 55.803 -0.135 0.000 0.761 31 Q CB 2.281 30.970 28.738 -0.082 0.000 1.255 31 Q HN 0.286 nan 8.270 nan 0.000 0.446 32 D N 3.112 123.422 120.400 -0.150 0.000 2.373 32 D HA 0.204 4.844 4.640 -0.000 0.000 0.227 32 D C -0.273 175.883 176.300 -0.240 0.000 1.091 32 D CA -0.214 53.696 54.000 -0.150 0.000 0.840 32 D CB 0.924 41.564 40.800 -0.266 0.000 1.060 32 D HN 0.656 nan 8.370 nan 0.000 0.502 33 N N 1.077 119.695 118.700 -0.137 0.000 2.398 33 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 33 N C 1.426 176.868 175.510 -0.114 0.000 1.122 33 N CA 0.459 53.437 53.050 -0.120 0.000 0.866 33 N CB 0.463 38.923 38.487 -0.046 0.000 0.970 33 N HN 0.462 nan 8.380 nan 0.000 0.462 34 T N -1.859 112.617 114.554 -0.131 0.000 3.118 34 T HA 0.108 4.458 4.350 -0.000 0.000 0.260 34 T C 0.646 175.236 174.700 -0.184 0.000 1.139 34 T CA 0.256 62.284 62.100 -0.120 0.000 1.085 34 T CB 0.078 68.890 68.868 -0.093 0.000 0.934 34 T HN 0.006 nan 8.240 nan 0.000 0.518 35 R N 0.858 121.172 120.500 -0.310 0.000 2.409 35 R HA 0.567 4.907 4.340 -0.000 0.000 0.313 35 R C 1.107 177.091 176.300 -0.527 0.000 0.953 35 R CA -0.199 55.552 56.100 -0.582 0.000 0.849 35 R CB 1.437 31.111 30.300 -1.043 0.000 1.171 35 R HN 0.324 nan 8.270 nan 0.000 0.458 36 G N 2.647 111.293 108.800 -0.256 0.000 2.594 36 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.297 36 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.297 36 G C 0.091 174.965 174.900 -0.044 0.000 1.273 36 G CA 0.398 45.475 45.100 -0.039 0.000 0.974 36 G HN 0.662 nan 8.290 nan 0.000 0.552 37 D N 2.840 123.246 120.400 0.010 0.000 2.338 37 D HA 0.428 5.068 4.640 -0.000 0.000 0.239 37 D C 1.254 177.634 176.300 0.134 0.000 1.095 37 D CA 1.901 55.943 54.000 0.070 0.000 0.888 37 D CB -0.434 40.424 40.800 0.096 0.000 0.899 37 D HN 1.672 nan 8.370 nan 0.000 0.525 38 G N 0.251 109.040 108.800 -0.017 0.000 2.640 38 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 38 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 38 G C -0.978 173.800 174.900 -0.203 0.000 1.229 38 G CA -1.004 43.980 45.100 -0.193 0.000 0.796 38 G HN 0.120 nan 8.290 nan 0.000 0.654 39 I N 0.695 120.995 120.570 -0.450 0.000 2.406 39 I HA 0.645 4.815 4.170 -0.000 0.000 0.290 39 I C -0.643 175.271 176.117 -0.339 0.000 0.999 39 I CA -0.732 60.436 61.300 -0.219 0.000 1.124 39 I CB 1.592 39.428 38.000 -0.274 0.000 1.289 39 I HN 0.348 nan 8.210 nan 0.000 0.441 40 F N 3.094 123.165 119.950 0.201 0.000 2.529 40 F HA 0.510 5.037 4.527 -0.000 0.000 0.320 40 F C 0.156 176.068 175.800 0.188 0.000 1.118 40 F CA -0.600 57.497 58.000 0.161 0.000 0.915 40 F CB 2.305 41.406 39.000 0.169 0.000 1.161 40 F HN 0.209 nan 8.300 nan 0.000 0.445 41 T N 2.400 117.056 114.554 0.170 0.000 2.856 41 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 41 T C -1.327 173.425 174.700 0.087 0.000 1.008 41 T CA -0.650 61.578 62.100 0.213 0.000 0.997 41 T CB 0.956 69.870 68.868 0.076 0.000 0.992 41 T HN 0.256 nan 8.240 nan 0.000 0.454 42 Y N 0.686 121.174 120.300 0.314 0.000 2.562 42 Y HA 0.508 5.057 4.550 -0.000 0.000 0.343 42 Y C 0.080 176.223 175.900 0.404 0.000 1.025 42 Y CA -1.369 56.928 58.100 0.329 0.000 1.082 42 Y CB 1.260 39.844 38.460 0.206 0.000 1.264 42 Y HN 0.478 nan 8.280 nan 0.000 0.478 43 D N 0.740 121.434 120.400 0.488 0.000 2.329 43 D HA 0.443 5.083 4.640 -0.000 0.000 0.232 43 D C 0.128 176.578 176.300 0.250 0.000 1.088 43 D CA -0.186 54.030 54.000 0.360 0.000 0.835 43 D CB 1.725 42.487 40.800 -0.063 0.000 1.078 43 D HN 0.673 nan 8.370 nan 0.000 0.495 44 A N 4.030 127.004 122.820 0.258 0.000 2.251 44 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 44 A C 0.797 178.441 177.584 0.101 0.000 1.187 44 A CA 0.063 52.211 52.037 0.186 0.000 0.823 44 A CB -0.407 18.739 19.000 0.244 0.000 0.846 44 A HN 0.748 nan 8.150 nan 0.000 0.486 45 K N -1.886 118.537 120.400 0.039 0.000 3.035 45 K HA -0.293 4.027 4.320 -0.000 0.000 0.262 45 K C -0.474 176.061 176.600 -0.108 0.000 1.024 45 K CA 0.751 56.952 56.287 -0.144 0.000 0.748 45 K CB -2.537 29.918 32.500 -0.075 0.000 1.247 45 K HN 0.633 nan 8.250 nan 0.000 0.482 46 Y N -3.331 117.050 120.300 0.136 0.000 4.841 46 Y HA -0.328 4.221 4.550 -0.000 0.000 0.242 46 Y C 0.642 176.524 175.900 -0.030 0.000 1.002 46 Y CA 1.294 59.432 58.100 0.063 0.000 2.011 46 Y CB -2.101 36.395 38.460 0.059 0.000 1.554 46 Y HN 0.377 nan 8.280 nan 0.000 0.618 47 R N -0.463 120.076 120.500 0.064 0.000 2.810 47 R HA 0.677 5.017 4.340 -0.000 0.000 0.245 47 R C 1.253 177.433 176.300 -0.198 0.000 1.168 47 R CA 0.085 56.162 56.100 -0.038 0.000 1.096 47 R CB 0.694 30.995 30.300 0.002 0.000 1.259 47 R HN 0.177 nan 8.270 nan 0.000 0.518 48 T N -3.203 111.233 114.554 -0.197 0.000 3.085 48 T HA 0.050 4.400 4.350 -0.000 0.000 0.264 48 T C 0.528 175.259 174.700 0.052 0.000 1.019 48 T CA -0.431 61.532 62.100 -0.227 0.000 0.910 48 T CB -0.101 68.624 68.868 -0.237 0.000 1.059 48 T HN 0.647 nan 8.240 nan 0.000 0.542 49 T N 1.329 115.902 114.554 0.031 0.000 2.909 49 T HA 0.729 5.079 4.350 -0.000 0.000 0.289 49 T C -0.317 174.419 174.700 0.060 0.000 1.005 49 T CA -0.818 61.308 62.100 0.044 0.000 1.084 49 T CB 1.385 70.261 68.868 0.014 0.000 0.975 49 T HN 0.254 nan 8.240 nan 0.000 0.509 50 L N 2.893 124.130 121.223 0.023 0.000 2.333 50 L HA 0.473 4.813 4.340 -0.000 0.000 0.263 50 L C -1.175 175.631 176.870 -0.105 0.000 1.014 50 L CA -2.202 52.620 54.840 -0.029 0.000 0.820 50 L CB 2.529 44.555 42.059 -0.054 0.000 1.352 50 L HN 0.550 nan 8.230 nan 0.000 0.421 51 P HA 0.194 nan 4.420 nan 0.000 0.240 51 P C 0.465 177.695 177.300 -0.118 0.000 1.190 51 P CA 0.613 63.531 63.100 -0.304 0.000 0.781 51 P CB 0.912 32.093 31.700 -0.865 0.000 0.931 52 G N -0.151 108.638 108.800 -0.019 0.000 2.428 52 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.202 52 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.202 52 G C -0.974 174.063 174.900 0.228 0.000 1.247 52 G CA -0.457 44.712 45.100 0.116 0.000 1.020 52 G HN 0.183 nan 8.290 nan 0.000 0.529 53 S N -0.204 115.648 115.700 0.253 0.000 2.489 53 S HA 0.584 5.054 4.470 -0.000 0.000 0.291 53 S C 0.243 175.002 174.600 0.265 0.000 1.151 53 S CA -0.389 57.937 58.200 0.210 0.000 1.082 53 S CB 1.521 64.744 63.200 0.037 0.000 1.019 53 S HN 1.150 nan 8.310 nan 0.000 0.492 54 L N 4.460 125.769 121.223 0.143 0.000 2.490 54 L HA 0.145 4.485 4.340 -0.000 0.000 0.274 54 L C -0.066 176.877 176.870 0.120 0.000 1.201 54 L CA 0.045 54.791 54.840 -0.157 0.000 0.869 54 L CB 0.136 42.095 42.059 -0.165 0.000 1.123 54 L HN 0.724 nan 8.230 nan 0.000 0.484 55 W N 6.746 128.026 121.300 -0.033 0.000 2.322 55 W HA 0.413 5.073 4.660 0.001 0.000 0.328 55 W C -0.583 176.005 176.519 0.115 0.000 1.395 55 W CA -0.136 57.247 57.345 0.063 0.000 1.267 55 W CB 0.563 30.036 29.460 0.022 0.000 1.259 55 W HN 0.746 nan 8.180 nan 0.000 0.560 56 A N 5.106 127.898 122.820 -0.046 0.000 2.371 56 A HA 0.507 4.827 4.320 -0.000 0.000 0.311 56 A C -1.543 175.973 177.584 -0.113 0.000 1.068 56 A CA -0.586 51.300 52.037 -0.251 0.000 0.744 56 A CB 1.833 20.422 19.000 -0.685 0.000 1.239 56 A HN 0.600 nan 8.150 nan 0.000 0.435 57 D N 0.642 121.086 120.400 0.073 0.000 2.645 57 D HA 0.630 5.270 4.640 -0.000 0.000 0.228 57 D C 0.717 177.175 176.300 0.262 0.000 1.148 57 D CA 0.184 54.251 54.000 0.111 0.000 0.860 57 D CB 2.022 42.755 40.800 -0.111 0.000 1.548 57 D HN 0.489 nan 8.370 nan 0.000 0.460 58 A N 1.904 124.852 122.820 0.213 0.000 1.970 58 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 58 A C 1.024 178.766 177.584 0.263 0.000 1.170 58 A CA 1.462 53.650 52.037 0.252 0.000 0.645 58 A CB -0.098 18.994 19.000 0.154 0.000 0.816 58 A HN 0.659 nan 8.150 nan 0.000 0.447 59 D N -3.686 116.758 120.400 0.074 0.000 2.563 59 D HA 0.097 4.737 4.640 -0.000 0.000 0.237 59 D C 0.261 176.299 176.300 -0.437 0.000 1.282 59 D CA -0.031 53.937 54.000 -0.052 0.000 0.816 59 D CB -0.692 40.075 40.800 -0.055 0.000 1.066 59 D HN 0.096 nan 8.370 nan 0.000 0.501 60 N N 0.215 118.550 118.700 -0.609 0.000 2.828 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 60 N C -1.088 174.232 175.510 -0.317 0.000 1.044 60 N CA 0.857 53.529 53.050 -0.629 0.000 0.851 60 N CB -0.901 36.921 38.487 -1.109 0.000 1.136 60 N HN 0.542 nan 8.380 nan 0.000 0.572 61 Q N -0.523 119.010 119.800 -0.445 0.000 2.330 61 Q HA 0.412 4.751 4.340 -0.000 0.000 0.269 61 Q C -0.840 174.912 176.000 -0.413 0.000 1.022 61 Q CA -0.433 55.267 55.803 -0.171 0.000 0.796 61 Q CB 0.908 29.685 28.738 0.064 0.000 1.271 61 Q HN 0.202 nan 8.270 nan 0.000 0.450 62 F N 2.088 121.856 119.950 -0.303 0.000 2.449 62 F HA 0.330 4.857 4.527 -0.000 0.000 0.329 62 F C -0.033 175.540 175.800 -0.379 0.000 1.245 62 F CA -0.381 57.468 58.000 -0.252 0.000 1.193 62 F CB 0.272 39.093 39.000 -0.297 0.000 1.425 62 F HN 0.530 nan 8.300 nan 0.000 0.544 63 F N 0.682 120.694 119.950 0.104 0.000 2.653 63 F HA 0.447 4.974 4.527 -0.000 0.000 0.304 63 F C 1.370 177.225 175.800 0.090 0.000 1.092 63 F CA -0.503 57.544 58.000 0.077 0.000 1.279 63 F CB -0.128 38.895 39.000 0.037 0.000 1.044 63 F HN 0.240 nan 8.300 nan 0.000 0.564 64 A N 0.199 123.170 122.820 0.251 0.000 2.351 64 A HA 0.364 4.684 4.320 -0.000 0.000 0.257 64 A C 1.570 179.300 177.584 0.244 0.000 1.087 64 A CA 0.385 52.562 52.037 0.234 0.000 0.798 64 A CB 0.266 19.418 19.000 0.253 0.000 1.033 64 A HN 0.331 nan 8.150 nan 0.000 0.488 65 S N 0.829 116.667 115.700 0.231 0.000 2.399 65 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 65 S C 1.632 176.420 174.600 0.314 0.000 1.022 65 S CA 1.747 60.084 58.200 0.228 0.000 0.983 65 S CB -0.700 62.612 63.200 0.186 0.000 0.803 65 S HN 0.843 nan 8.310 nan 0.000 0.480 66 Y N 2.544 122.990 120.300 0.243 0.000 2.497 66 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 66 Y C 1.304 177.513 175.900 0.515 0.000 1.137 66 Y CA 1.382 59.699 58.100 0.360 0.000 1.285 66 Y CB -0.315 38.288 38.460 0.239 0.000 0.991 66 Y HN 0.236 nan 8.280 nan 0.000 0.556 67 D N -0.251 120.402 120.400 0.422 0.000 2.277 67 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 67 D C 2.274 178.507 176.300 -0.112 0.000 0.962 67 D CA 0.965 55.095 54.000 0.216 0.000 0.865 67 D CB -0.389 40.568 40.800 0.263 0.000 0.939 67 D HN 0.442 nan 8.370 nan 0.000 0.510 68 A N 2.004 124.808 122.820 -0.028 0.000 1.884 68 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 68 A C -0.214 177.238 177.584 -0.220 0.000 1.197 68 A CA 1.750 53.723 52.037 -0.107 0.000 0.637 68 A CB -1.645 17.346 19.000 -0.016 0.000 0.827 68 A HN 0.207 nan 8.150 nan 0.000 0.450 69 P HA -0.041 nan 4.420 nan 0.000 0.218 69 P C 1.568 178.621 177.300 -0.413 0.000 1.149 69 P CA 1.805 64.715 63.100 -0.317 0.000 0.817 69 P CB -0.139 31.328 31.700 -0.388 0.000 0.785 70 A N -0.524 121.956 122.820 -0.565 0.000 1.897 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 70 A C 2.316 179.551 177.584 -0.581 0.000 1.181 70 A CA 1.363 52.977 52.037 -0.704 0.000 0.620 70 A CB -1.604 16.478 19.000 -1.530 0.000 0.821 70 A HN 0.006 nan 8.150 nan 0.000 0.443 71 V N 0.807 120.376 119.914 -0.575 0.000 2.287 71 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 71 V C 2.091 177.956 176.094 -0.381 0.000 1.053 71 V CA 2.397 64.400 62.300 -0.495 0.000 1.027 71 V CB -0.720 30.831 31.823 -0.452 0.000 0.646 71 V HN 0.496 nan 8.190 nan 0.000 0.447 72 D N -0.017 120.150 120.400 -0.388 0.000 2.183 72 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 72 D C 2.209 178.320 176.300 -0.314 0.000 0.969 72 D CA 1.387 55.112 54.000 -0.459 0.000 0.842 72 D CB -0.191 40.415 40.800 -0.324 0.000 0.957 72 D HN 0.431 nan 8.370 nan 0.000 0.484 73 A N 0.340 122.990 122.820 -0.284 0.000 1.933 73 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 73 A C 2.033 179.591 177.584 -0.044 0.000 1.175 73 A CA 1.680 53.580 52.037 -0.229 0.000 0.628 73 A CB -0.735 18.100 19.000 -0.274 0.000 0.814 73 A HN 0.247 nan 8.150 nan 0.000 0.444 74 H N -2.331 116.626 119.070 -0.188 0.000 2.326 74 H HA -0.142 4.414 4.556 0.000 0.000 0.301 74 H C 1.841 177.109 175.328 -0.099 0.000 1.081 74 H CA 2.120 58.081 56.048 -0.145 0.000 1.334 74 H CB -0.446 29.161 29.762 -0.258 0.000 1.385 74 H HN 0.550 nan 8.280 nan 0.000 0.504 75 Y N -0.425 119.722 120.300 -0.255 0.000 2.181 75 Y HA -0.288 4.262 4.550 -0.000 0.000 0.288 75 Y C 1.632 177.440 175.900 -0.153 0.000 1.146 75 Y CA 1.718 59.645 58.100 -0.289 0.000 1.164 75 Y CB -0.346 37.858 38.460 -0.427 0.000 0.982 75 Y HN 0.239 nan 8.280 nan 0.000 0.515 76 Y N -0.673 119.682 120.300 0.091 0.000 2.373 76 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 76 Y C 2.479 178.380 175.900 0.001 0.000 1.129 76 Y CA 0.450 58.574 58.100 0.040 0.000 1.226 76 Y CB -1.218 37.279 38.460 0.063 0.000 1.000 76 Y HN 0.230 nan 8.280 nan 0.000 0.549 77 A N 0.032 122.930 122.820 0.129 0.000 1.930 77 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 77 A C 2.624 180.240 177.584 0.053 0.000 1.175 77 A CA 1.562 53.669 52.037 0.117 0.000 0.627 77 A CB -1.306 17.753 19.000 0.099 0.000 0.815 77 A HN 0.431 nan 8.150 nan 0.000 0.443 78 G N -0.259 108.469 108.800 -0.120 0.000 2.421 78 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 78 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 78 G C 1.516 176.412 174.900 -0.007 0.000 1.171 78 G CA 1.276 46.289 45.100 -0.145 0.000 0.775 78 G HN 0.303 nan 8.290 nan 0.000 0.543 79 V N 1.199 121.070 119.914 -0.072 0.000 2.252 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 79 V C 3.155 179.365 176.094 0.192 0.000 1.056 79 V CA 2.499 64.845 62.300 0.078 0.000 1.022 79 V CB -1.216 30.677 31.823 0.117 0.000 0.641 79 V HN 0.405 nan 8.190 nan 0.000 0.445 80 T N -0.966 113.700 114.554 0.186 0.000 2.788 80 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 80 T C 1.738 176.612 174.700 0.290 0.000 1.044 80 T CA 2.104 64.334 62.100 0.217 0.000 1.139 80 T CB -0.424 68.582 68.868 0.231 0.000 0.867 80 T HN 0.619 nan 8.240 nan 0.000 0.454 81 Y N 2.328 122.716 120.300 0.146 0.000 2.224 81 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 81 Y C 1.921 177.871 175.900 0.083 0.000 1.146 81 Y CA 1.395 59.569 58.100 0.124 0.000 1.182 81 Y CB -0.358 38.126 38.460 0.039 0.000 0.983 81 Y HN 0.121 nan 8.280 nan 0.000 0.524 82 D N -0.755 119.790 120.400 0.242 0.000 2.117 82 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 82 D C 1.908 178.160 176.300 -0.081 0.000 0.987 82 D CA 1.673 55.756 54.000 0.138 0.000 0.829 82 D CB -0.896 40.046 40.800 0.236 0.000 0.961 82 D HN 0.526 nan 8.370 nan 0.000 0.460 83 Y N 0.525 120.645 120.300 -0.300 0.000 2.128 83 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 83 Y C 2.053 177.622 175.900 -0.552 0.000 1.154 83 Y CA 1.577 59.194 58.100 -0.805 0.000 1.149 83 Y CB -0.704 37.292 38.460 -0.774 0.000 0.976 83 Y HN -0.041 nan 8.280 nan 0.000 0.505 84 Y N 0.609 120.703 120.300 -0.343 0.000 2.293 84 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 84 Y C 2.661 178.281 175.900 -0.467 0.000 1.137 84 Y CA 1.919 59.778 58.100 -0.401 0.000 1.202 84 Y CB -0.325 37.997 38.460 -0.230 0.000 0.990 84 Y HN 0.134 nan 8.280 nan 0.000 0.537 85 K N 0.002 120.200 120.400 -0.337 0.000 2.044 85 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 85 K C 1.649 178.082 176.600 -0.278 0.000 1.049 85 K CA 1.194 57.289 56.287 -0.320 0.000 0.945 85 K CB -0.033 32.261 32.500 -0.344 0.000 0.724 85 K HN 0.223 nan 8.250 nan 0.000 0.440 86 N N 0.528 119.057 118.700 -0.285 0.000 2.142 86 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 86 N C 1.819 177.119 175.510 -0.350 0.000 1.023 86 N CA 1.192 54.101 53.050 -0.235 0.000 0.852 86 N CB -0.111 38.310 38.487 -0.111 0.000 0.998 86 N HN 0.029 nan 8.380 nan 0.000 0.424 87 V N 0.137 119.679 119.914 -0.619 0.000 2.599 87 V HA -0.033 4.087 4.120 -0.000 0.000 0.245 87 V C 1.192 176.708 176.094 -0.964 0.000 1.046 87 V CA 1.129 62.922 62.300 -0.845 0.000 1.065 87 V CB -0.251 30.812 31.823 -1.267 0.000 0.703 87 V HN 0.366 nan 8.190 nan 0.000 0.464 88 H N -0.973 117.743 119.070 -0.589 0.000 2.893 88 H HA 0.311 4.867 4.556 -0.000 0.000 0.270 88 H C 0.658 175.748 175.328 -0.396 0.000 1.095 88 H CA -0.106 55.574 56.048 -0.613 0.000 1.186 88 H CB 0.266 29.335 29.762 -1.155 0.000 1.562 88 H HN 0.385 nan 8.280 nan 0.000 0.536 89 N N 1.294 119.849 118.700 -0.241 0.000 2.747 89 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 89 N C -0.005 175.437 175.510 -0.113 0.000 1.107 89 N CA 0.280 53.238 53.050 -0.153 0.000 0.707 89 N CB -0.376 38.049 38.487 -0.104 0.000 1.054 89 N HN 0.397 nan 8.380 nan 0.000 0.555 90 R N 1.013 121.436 120.500 -0.129 0.000 2.338 90 R HA 0.432 4.772 4.340 -0.000 0.000 0.317 90 R C -0.249 175.929 176.300 -0.204 0.000 0.968 90 R CA -0.500 55.541 56.100 -0.098 0.000 0.849 90 R CB 0.766 31.051 30.300 -0.026 0.000 1.128 90 R HN 0.104 nan 8.270 nan 0.000 0.448 91 L N 4.312 125.421 121.223 -0.191 0.000 2.270 91 L HA 0.237 4.577 4.340 -0.000 0.000 0.286 91 L C 0.497 177.235 176.870 -0.220 0.000 1.059 91 L CA -0.045 54.663 54.840 -0.220 0.000 0.839 91 L CB 1.008 43.009 42.059 -0.097 0.000 1.221 91 L HN 0.973 nan 8.230 nan 0.000 0.431 92 S N 2.067 117.589 115.700 -0.298 0.000 3.513 92 S HA -0.302 4.168 4.470 -0.000 0.000 0.636 92 S C 0.777 175.179 174.600 -0.330 0.000 2.452 92 S CA 1.204 59.297 58.200 -0.179 0.000 2.644 92 S CB -0.449 62.668 63.200 -0.139 0.000 0.331 92 S HN 0.732 nan 8.310 nan 0.000 1.787 93 Y N 1.052 121.193 120.300 -0.265 0.000 2.516 93 Y HA 0.268 4.818 4.550 -0.000 0.000 0.291 93 Y C 1.705 177.321 175.900 -0.473 0.000 1.131 93 Y CA 1.147 59.006 58.100 -0.402 0.000 1.281 93 Y CB -0.446 37.772 38.460 -0.404 0.000 1.013 93 Y HN 0.582 nan 8.280 nan 0.000 0.554 94 D N -0.585 119.291 120.400 -0.873 0.000 2.369 94 D HA 0.168 4.808 4.640 -0.000 0.000 0.211 94 D C 1.773 177.852 176.300 -0.370 0.000 1.077 94 D CA 0.458 53.991 54.000 -0.777 0.000 0.842 94 D CB -0.012 40.161 40.800 -1.045 0.000 0.947 94 D HN 0.487 nan 8.370 nan 0.000 0.509 95 G N 1.080 109.693 108.800 -0.312 0.000 2.179 95 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 95 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 95 G C 0.568 175.376 174.900 -0.154 0.000 0.977 95 G CA 0.298 45.289 45.100 -0.183 0.000 0.641 95 G HN 0.499 nan 8.290 nan 0.000 0.533 96 N N 0.576 119.158 118.700 -0.197 0.000 2.377 96 N HA 0.172 4.912 4.740 -0.000 0.000 0.259 96 N C 0.559 175.996 175.510 -0.123 0.000 1.332 96 N CA 0.289 53.261 53.050 -0.130 0.000 0.877 96 N CB -0.645 37.780 38.487 -0.104 0.000 1.299 96 N HN 0.452 nan 8.380 nan 0.000 0.501 97 N N -0.454 118.169 118.700 -0.128 0.000 2.747 97 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 97 N C -0.525 174.926 175.510 -0.098 0.000 1.107 97 N CA 0.410 53.430 53.050 -0.049 0.000 0.707 97 N CB -0.791 37.707 38.487 0.019 0.000 1.054 97 N HN 0.390 nan 8.380 nan 0.000 0.555 98 A N 0.359 123.014 122.820 -0.275 0.000 2.561 98 A HA 0.457 4.777 4.320 -0.000 0.000 0.234 98 A C 1.024 178.568 177.584 -0.068 0.000 1.055 98 A CA 0.587 52.468 52.037 -0.259 0.000 0.756 98 A CB 0.265 18.912 19.000 -0.588 0.000 0.986 98 A HN 0.521 nan 8.150 nan 0.000 0.505 99 A N 2.261 125.154 122.820 0.122 0.000 2.498 99 A HA 0.483 4.803 4.320 -0.000 0.000 0.239 99 A C 0.129 177.963 177.584 0.417 0.000 1.068 99 A CA 0.009 52.226 52.037 0.301 0.000 0.766 99 A CB -0.147 19.074 19.000 0.369 0.000 1.003 99 A HN 0.746 nan 8.150 nan 0.000 0.497 100 I N 2.223 123.057 120.570 0.439 0.000 2.336 100 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 100 I C 0.427 176.835 176.117 0.485 0.000 0.991 100 I CA -0.055 61.531 61.300 0.476 0.000 1.227 100 I CB 1.232 39.451 38.000 0.366 0.000 1.366 100 I HN 0.684 nan 8.210 nan 0.000 0.466 101 R N 4.010 124.776 120.500 0.443 0.000 2.670 101 R HA 0.731 5.071 4.340 -0.000 0.000 0.289 101 R C -1.128 175.377 176.300 0.342 0.000 0.965 101 R CA -0.674 55.691 56.100 0.442 0.000 0.899 101 R CB 2.427 32.913 30.300 0.310 0.000 1.173 101 R HN 0.546 nan 8.270 nan 0.000 0.456 102 S N 0.272 116.214 115.700 0.403 0.000 2.549 102 S HA 0.529 4.999 4.470 -0.000 0.000 0.280 102 S C -1.080 173.728 174.600 0.346 0.000 1.109 102 S CA -0.806 57.587 58.200 0.323 0.000 0.905 102 S CB 2.253 65.703 63.200 0.417 0.000 1.081 102 S HN 0.468 nan 8.310 nan 0.000 0.477 103 S N 1.329 117.153 115.700 0.205 0.000 2.513 103 S HA 0.780 5.250 4.470 -0.000 0.000 0.299 103 S C -0.159 174.591 174.600 0.250 0.000 1.087 103 S CA -0.770 57.580 58.200 0.251 0.000 1.012 103 S CB 1.551 64.824 63.200 0.121 0.000 1.044 103 S HN 0.716 nan 8.310 nan 0.000 0.485 104 V N -0.113 119.955 119.914 0.256 0.000 3.166 104 V HA 0.666 4.786 4.120 -0.000 0.000 0.317 104 V C -0.009 176.191 176.094 0.177 0.000 1.136 104 V CA -0.781 61.601 62.300 0.137 0.000 1.035 104 V CB 0.679 32.435 31.823 -0.111 0.000 1.110 104 V HN 1.001 nan 8.190 nan 0.000 0.450 105 H N -1.443 117.747 119.070 0.199 0.000 2.770 105 H HA -0.215 4.341 4.556 0.000 0.000 0.309 105 H C -0.507 174.977 175.328 0.260 0.000 1.206 105 H CA 1.183 57.343 56.048 0.186 0.000 1.147 105 H CB -1.652 28.069 29.762 -0.067 0.000 1.422 105 H HN 0.933 nan 8.280 nan 0.000 0.420 106 Y N 1.184 121.616 120.300 0.220 0.000 2.436 106 Y HA 0.326 4.876 4.550 0.001 0.000 0.336 106 Y C 1.107 177.089 175.900 0.135 0.000 1.049 106 Y CA 1.161 59.332 58.100 0.119 0.000 1.294 106 Y CB 0.605 39.063 38.460 -0.004 0.000 1.179 106 Y HN 0.518 nan 8.280 nan 0.000 0.520 107 S N 3.549 119.009 115.700 -0.400 0.000 3.443 107 S HA -0.259 4.211 4.470 -0.000 0.000 0.635 107 S C -0.961 173.696 174.600 0.095 0.000 2.555 107 S CA 0.793 58.827 58.200 -0.276 0.000 2.778 107 S CB -0.626 62.282 63.200 -0.487 0.000 0.331 107 S HN 0.883 nan 8.310 nan 0.000 1.765 108 Q N 0.145 119.989 119.800 0.073 0.000 2.321 108 Q HA 0.509 4.849 4.340 -0.000 0.000 0.270 108 Q C 0.513 176.596 176.000 0.138 0.000 1.032 108 Q CA -0.055 55.789 55.803 0.069 0.000 0.784 108 Q CB 1.607 30.329 28.738 -0.026 0.000 1.264 108 Q HN 1.749 nan 8.270 nan 0.000 0.448 109 G N 2.046 110.938 108.800 0.154 0.000 2.305 109 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.287 109 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.287 109 G C -0.651 174.392 174.900 0.239 0.000 1.036 109 G CA 0.397 45.598 45.100 0.169 0.000 0.887 109 G HN 0.605 nan 8.290 nan 0.000 0.505 110 Y N 0.923 121.318 120.300 0.158 0.000 2.404 110 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 110 Y C 0.625 176.620 175.900 0.157 0.000 0.995 110 Y CA -1.331 56.877 58.100 0.180 0.000 1.201 110 Y CB 0.659 39.278 38.460 0.266 0.000 1.151 110 Y HN 0.128 nan 8.280 nan 0.000 0.517 111 N N 5.833 124.324 118.700 -0.349 0.000 3.091 111 N HA 0.061 4.801 4.740 -0.000 0.000 0.301 111 N C -0.860 174.338 175.510 -0.520 0.000 1.325 111 N CA 0.169 53.092 53.050 -0.211 0.000 1.143 111 N CB -0.537 38.028 38.487 0.129 0.000 1.450 111 N HN 0.630 nan 8.380 nan 0.000 0.542 112 N N -0.281 118.065 118.700 -0.590 0.000 3.261 112 N HA 0.618 5.358 4.740 -0.000 0.000 0.248 112 N C -1.895 173.618 175.510 0.005 0.000 1.498 112 N CA -0.430 52.387 53.050 -0.389 0.000 0.884 112 N CB 1.488 39.773 38.487 -0.337 0.000 1.428 112 N HN 0.069 nan 8.380 nan 0.000 0.517 113 A N 0.178 123.051 122.820 0.090 0.000 2.572 113 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 113 A C -1.779 175.906 177.584 0.169 0.000 1.072 113 A CA -0.504 51.547 52.037 0.024 0.000 0.691 113 A CB 0.832 19.789 19.000 -0.072 0.000 1.291 113 A HN 0.717 nan 8.150 nan 0.000 0.404 114 F N -2.029 117.822 119.950 -0.166 0.000 2.770 114 F HA 0.674 5.201 4.527 -0.000 0.000 0.313 114 F C -1.332 174.443 175.800 -0.041 0.000 1.154 114 F CA -1.370 56.602 58.000 -0.047 0.000 0.923 114 F CB 0.971 39.931 39.000 -0.066 0.000 1.301 114 F HN 0.822 nan 8.300 nan 0.000 0.449 115 W N 4.745 126.071 121.300 0.044 0.000 2.349 115 W HA 0.331 4.991 4.660 0.000 0.000 0.309 115 W C -0.584 175.945 176.519 0.016 0.000 1.083 115 W CA -0.640 56.673 57.345 -0.053 0.000 1.224 115 W CB 1.762 31.210 29.460 -0.020 0.000 1.256 115 W HN 0.832 nan 8.180 nan 0.000 0.461 116 N N 4.103 122.418 118.700 -0.641 0.000 2.235 116 N HA 0.149 4.889 4.740 -0.000 0.000 0.209 116 N C 1.036 176.135 175.510 -0.685 0.000 1.122 116 N CA 0.478 53.268 53.050 -0.432 0.000 0.845 116 N CB 0.369 38.755 38.487 -0.169 0.000 1.004 116 N HN 0.787 nan 8.380 nan 0.000 0.499 117 G N -1.169 106.830 108.800 -1.336 0.000 2.232 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.226 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.226 117 G C 0.760 175.235 174.900 -0.708 0.000 0.996 117 G CA 0.347 45.064 45.100 -0.638 0.000 0.626 117 G HN 0.429 nan 8.290 nan 0.000 0.509 118 S N -0.130 114.885 115.700 -1.141 0.000 2.648 118 S HA 0.393 4.862 4.470 -0.000 0.000 0.270 118 S C 0.191 174.297 174.600 -0.823 0.000 1.082 118 S CA 0.863 58.665 58.200 -0.664 0.000 1.116 118 S CB 1.067 64.067 63.200 -0.334 0.000 1.040 118 S HN 1.112 nan 8.310 nan 0.000 0.572 119 E N 0.050 119.544 120.200 -1.177 0.000 2.439 119 E HA 0.530 4.880 4.350 -0.000 0.000 0.279 119 E C -1.482 174.892 176.600 -0.377 0.000 1.077 119 E CA -0.934 55.172 56.400 -0.490 0.000 0.849 119 E CB 0.696 30.244 29.700 -0.253 0.000 1.408 119 E HN -0.021 nan 8.360 nan 0.000 0.457 120 M N 1.128 120.711 119.600 -0.029 0.000 2.314 120 M HA 0.507 4.987 4.480 -0.000 0.000 0.342 120 M C -1.026 175.002 176.300 -0.452 0.000 1.171 120 M CA -0.871 54.343 55.300 -0.144 0.000 1.098 120 M CB 1.839 34.462 32.600 0.038 0.000 1.559 120 M HN 0.387 nan 8.290 nan 0.000 0.459 121 V N 2.490 121.862 119.914 -0.903 0.000 2.686 121 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 121 V C -1.603 173.871 176.094 -1.034 0.000 1.065 121 V CA -0.815 60.884 62.300 -1.002 0.000 0.894 121 V CB 1.843 32.615 31.823 -1.751 0.000 1.004 121 V HN 0.663 nan 8.190 nan 0.000 0.424 122 Y N 1.630 121.797 120.300 -0.222 0.000 2.391 122 Y HA 0.737 5.287 4.550 -0.000 0.000 0.341 122 Y C 0.773 176.743 175.900 0.116 0.000 0.965 122 Y CA -0.473 57.599 58.100 -0.047 0.000 1.067 122 Y CB 2.303 40.746 38.460 -0.027 0.000 1.199 122 Y HN 0.777 nan 8.280 nan 0.000 0.450 123 G N 0.785 109.828 108.800 0.405 0.000 2.562 123 G HA2 0.169 4.129 3.960 -0.000 0.000 0.275 123 G HA3 0.169 4.129 3.960 -0.000 0.000 0.275 123 G C -0.025 175.067 174.900 0.320 0.000 1.196 123 G CA -0.472 44.943 45.100 0.525 0.000 0.908 123 G HN 0.679 nan 8.290 nan 0.000 0.524 124 D N -0.392 120.201 120.400 0.320 0.000 2.349 124 D HA 0.251 4.890 4.640 -0.000 0.000 0.214 124 D C 1.548 177.978 176.300 0.217 0.000 1.063 124 D CA 1.170 55.320 54.000 0.250 0.000 0.847 124 D CB 0.354 41.355 40.800 0.334 0.000 0.933 124 D HN 0.899 nan 8.370 nan 0.000 0.513 125 G N 2.156 111.086 108.800 0.216 0.000 2.814 125 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.677 125 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.677 125 G C 0.163 175.180 174.900 0.195 0.000 1.429 125 G CA 0.013 45.247 45.100 0.222 0.000 0.868 125 G HN 0.187 nan 8.290 nan 0.000 0.553 126 D N -0.893 119.611 120.400 0.174 0.000 2.349 126 D HA 0.405 5.045 4.640 -0.000 0.000 0.214 126 D C 1.863 178.219 176.300 0.094 0.000 1.063 126 D CA 1.177 55.247 54.000 0.117 0.000 0.847 126 D CB 0.019 40.873 40.800 0.091 0.000 0.933 126 D HN 2.181 nan 8.370 nan 0.000 0.513 127 G N -0.257 108.611 108.800 0.112 0.000 2.195 127 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.246 127 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.246 127 G C 1.012 175.933 174.900 0.035 0.000 0.984 127 G CA 0.458 45.606 45.100 0.080 0.000 0.633 127 G HN 0.406 nan 8.290 nan 0.000 0.525 128 Q N -1.468 118.339 119.800 0.012 0.000 2.586 128 Q HA 0.094 4.434 4.340 -0.000 0.000 0.243 128 Q C 2.437 178.350 176.000 -0.146 0.000 0.846 128 Q CA 1.019 56.789 55.803 -0.055 0.000 0.959 128 Q CB 0.327 29.037 28.738 -0.046 0.000 1.227 128 Q HN 0.447 nan 8.270 nan 0.000 0.611 129 T N 0.219 114.698 114.554 -0.124 0.000 2.937 129 T HA 0.097 4.447 4.350 -0.000 0.000 0.260 129 T C 0.036 174.478 174.700 -0.431 0.000 1.051 129 T CA 1.004 62.924 62.100 -0.300 0.000 1.141 129 T CB 0.119 68.911 68.868 -0.127 0.000 0.879 129 T HN -0.066 nan 8.240 nan 0.000 0.459 130 F N -0.196 119.748 119.950 -0.009 0.000 2.645 130 F HA 0.561 5.088 4.527 -0.000 0.000 0.310 130 F C -0.477 175.351 175.800 0.047 0.000 1.102 130 F CA -1.926 56.102 58.000 0.046 0.000 0.952 130 F CB 1.538 40.591 39.000 0.089 0.000 1.326 130 F HN -0.072 nan 8.300 nan 0.000 0.456 131 I N -0.669 120.087 120.570 0.309 0.000 3.076 131 I HA 0.682 4.852 4.170 -0.000 0.000 0.313 131 I C -2.694 173.544 176.117 0.201 0.000 1.053 131 I CA -2.931 58.492 61.300 0.204 0.000 1.048 131 I CB 1.326 39.410 38.000 0.140 0.000 1.264 131 I HN 0.213 nan 8.210 nan 0.000 0.498 132 P HA 0.035 nan 4.420 nan 0.000 0.260 132 P C 0.344 177.689 177.300 0.075 0.000 1.172 132 P CA 0.219 63.378 63.100 0.099 0.000 0.760 132 P CB 0.405 32.131 31.700 0.043 0.000 0.773 133 L N 3.104 124.371 121.223 0.073 0.000 2.191 133 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 133 L C 2.130 179.025 176.870 0.041 0.000 1.103 133 L CA 1.998 56.879 54.840 0.069 0.000 0.769 133 L CB -1.038 41.047 42.059 0.044 0.000 0.908 133 L HN 0.380 nan 8.230 nan 0.000 0.438 134 S N -1.152 114.449 115.700 -0.165 0.000 2.603 134 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 134 S C 1.907 176.471 174.600 -0.059 0.000 0.972 134 S CA 0.453 58.398 58.200 -0.426 0.000 0.935 134 S CB -0.670 62.016 63.200 -0.858 0.000 0.769 134 S HN 0.395 nan 8.310 nan 0.000 0.536 135 G N 0.930 109.742 108.800 0.021 0.000 2.744 135 G HA2 0.370 4.330 3.960 -0.000 0.000 0.211 135 G HA3 0.370 4.330 3.960 -0.000 0.000 0.211 135 G C 0.489 175.474 174.900 0.143 0.000 1.143 135 G CA 0.102 45.272 45.100 0.116 0.000 0.788 135 G HN 0.672 nan 8.290 nan 0.000 0.534 136 G N -0.082 108.752 108.800 0.057 0.000 2.384 136 G HA2 0.429 4.389 3.960 -0.000 0.000 0.316 136 G HA3 0.429 4.389 3.960 -0.000 0.000 0.316 136 G C 0.660 175.430 174.900 -0.218 0.000 1.160 136 G CA -0.680 44.389 45.100 -0.052 0.000 0.936 136 G HN 0.129 nan 8.290 nan 0.000 0.455 137 I N 1.896 122.147 120.570 -0.531 0.000 2.454 137 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 137 I C 2.070 178.024 176.117 -0.271 0.000 1.156 137 I CA 1.620 62.504 61.300 -0.693 0.000 1.433 137 I CB 0.194 37.578 38.000 -1.026 0.000 1.082 137 I HN 0.579 nan 8.210 nan 0.000 0.432 138 D N 0.275 120.568 120.400 -0.178 0.000 2.219 138 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 138 D C 2.037 178.353 176.300 0.027 0.000 0.970 138 D CA 1.022 54.975 54.000 -0.078 0.000 0.851 138 D CB -0.825 39.926 40.800 -0.082 0.000 0.943 138 D HN 0.283 nan 8.370 nan 0.000 0.488 139 V N 0.591 120.519 119.914 0.024 0.000 2.307 139 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 139 V C 2.774 178.997 176.094 0.215 0.000 1.045 139 V CA 1.150 63.510 62.300 0.101 0.000 1.024 139 V CB -0.397 31.487 31.823 0.101 0.000 0.651 139 V HN 0.130 nan 8.190 nan 0.000 0.449 140 V N 0.510 120.535 119.914 0.185 0.000 2.287 140 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 140 V C 2.687 178.917 176.094 0.227 0.000 1.053 140 V CA 2.281 64.748 62.300 0.277 0.000 1.027 140 V CB -1.110 30.836 31.823 0.206 0.000 0.646 140 V HN 0.568 nan 8.190 nan 0.000 0.447 141 A N -1.014 121.884 122.820 0.131 0.000 2.014 141 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 141 A C 2.052 179.715 177.584 0.132 0.000 1.163 141 A CA 1.844 53.952 52.037 0.117 0.000 0.652 141 A CB -0.818 18.193 19.000 0.019 0.000 0.808 141 A HN 0.810 nan 8.150 nan 0.000 0.449 142 H N -0.375 118.719 119.070 0.040 0.000 2.357 142 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 142 H C 1.901 177.204 175.328 -0.040 0.000 1.082 142 H CA 1.685 57.730 56.048 -0.005 0.000 1.342 142 H CB 0.149 29.927 29.762 0.026 0.000 1.389 142 H HN 0.346 nan 8.280 nan 0.000 0.511 143 E N 0.524 120.907 120.200 0.304 0.000 2.051 143 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 143 E C 2.322 178.958 176.600 0.061 0.000 0.991 143 E CA 0.633 57.205 56.400 0.286 0.000 0.799 143 E CB -0.539 29.321 29.700 0.267 0.000 0.748 143 E HN 0.402 nan 8.360 nan 0.000 0.449 144 L N 1.290 122.540 121.223 0.046 0.000 2.083 144 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 144 L C 2.046 178.771 176.870 -0.242 0.000 1.083 144 L CA 1.763 56.542 54.840 -0.102 0.000 0.752 144 L CB -0.917 41.184 42.059 0.069 0.000 0.899 144 L HN 0.054 nan 8.230 nan 0.000 0.433 145 T N -1.694 112.778 114.554 -0.137 0.000 2.881 145 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 145 T C 1.703 176.230 174.700 -0.288 0.000 1.068 145 T CA 1.123 63.113 62.100 -0.182 0.000 1.131 145 T CB -0.420 68.423 68.868 -0.041 0.000 0.871 145 T HN 0.407 nan 8.240 nan 0.000 0.479 146 H N 1.023 119.907 119.070 -0.310 0.000 2.456 146 H HA 0.111 4.667 4.556 -0.000 0.000 0.296 146 H C 2.499 177.474 175.328 -0.588 0.000 1.079 146 H CA 1.159 57.009 56.048 -0.329 0.000 1.322 146 H CB -0.424 29.211 29.762 -0.212 0.000 1.388 146 H HN 0.423 nan 8.280 nan 0.000 0.538 147 A N 0.330 122.581 122.820 -0.948 0.000 1.898 147 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 147 A C 2.829 180.220 177.584 -0.323 0.000 1.181 147 A CA 1.281 52.625 52.037 -1.155 0.000 0.620 147 A CB -0.723 17.094 19.000 -1.971 0.000 0.819 147 A HN 0.208 nan 8.150 nan 0.000 0.442 148 V N -0.132 119.584 119.914 -0.330 0.000 2.287 148 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 148 V C 2.752 178.793 176.094 -0.090 0.000 1.053 148 V CA 2.560 64.739 62.300 -0.202 0.000 1.027 148 V CB -1.332 30.245 31.823 -0.409 0.000 0.646 148 V HN 0.596 nan 8.190 nan 0.000 0.447 149 T N -0.525 113.970 114.554 -0.099 0.000 2.720 149 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 149 T C 1.647 176.353 174.700 0.010 0.000 1.037 149 T CA 1.749 63.837 62.100 -0.021 0.000 1.144 149 T CB -0.433 68.457 68.868 0.038 0.000 0.864 149 T HN 0.455 nan 8.240 nan 0.000 0.444 150 D N 0.046 120.449 120.400 0.005 0.000 2.182 150 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 150 D C 1.393 177.618 176.300 -0.125 0.000 0.986 150 D CA 1.024 55.011 54.000 -0.022 0.000 0.847 150 D CB -0.248 40.558 40.800 0.010 0.000 0.942 150 D HN 0.497 nan 8.370 nan 0.000 0.467 151 Y N -0.179 120.126 120.300 0.008 0.000 2.546 151 Y HA 0.016 4.565 4.550 -0.000 0.000 0.287 151 Y C 2.014 177.901 175.900 -0.022 0.000 1.158 151 Y CA 0.816 58.929 58.100 0.022 0.000 1.307 151 Y CB 0.308 38.794 38.460 0.044 0.000 1.036 151 Y HN 0.048 nan 8.280 nan 0.000 0.532 152 T N -4.804 109.787 114.554 0.062 0.000 2.995 152 T HA 0.323 4.673 4.350 -0.000 0.000 0.170 152 T C 2.111 176.797 174.700 -0.024 0.000 0.844 152 T CA 0.360 62.455 62.100 -0.008 0.000 1.137 152 T CB -0.763 68.058 68.868 -0.079 0.000 2.193 152 T HN -0.095 nan 8.240 nan 0.000 0.384 153 A N 1.168 123.972 122.820 -0.026 0.000 1.933 153 A HA 0.380 4.700 4.320 -0.000 0.000 0.218 153 A C 2.212 179.804 177.584 0.014 0.000 1.175 153 A CA 1.924 53.961 52.037 -0.001 0.000 0.628 153 A CB -1.743 17.270 19.000 0.021 0.000 0.814 153 A HN 2.065 nan 8.150 nan 0.000 0.444 154 G N -1.394 107.415 108.800 0.016 0.000 2.176 154 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 154 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 154 G C 0.028 174.959 174.900 0.051 0.000 1.024 154 G CA 0.193 45.303 45.100 0.016 0.000 0.755 154 G HN 0.566 nan 8.290 nan 0.000 0.507 155 L N 1.029 122.301 121.223 0.081 0.000 2.660 155 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 155 L C 1.849 178.800 176.870 0.135 0.000 1.194 155 L CA -0.068 54.840 54.840 0.113 0.000 0.945 155 L CB 0.248 42.394 42.059 0.146 0.000 1.212 155 L HN 0.457 nan 8.230 nan 0.000 0.490 156 I N 2.319 122.956 120.570 0.111 0.000 2.752 156 I HA -0.127 4.043 4.170 -0.000 0.000 0.287 156 I C -0.054 176.172 176.117 0.181 0.000 1.188 156 I CA -0.155 61.220 61.300 0.124 0.000 1.427 156 I CB 0.424 38.473 38.000 0.082 0.000 1.365 156 I HN 0.516 nan 8.210 nan 0.000 0.585 157 Y N 6.919 127.238 120.300 0.032 0.000 3.103 157 Y HA 0.163 4.712 4.550 -0.000 0.000 0.389 157 Y C 0.304 176.226 175.900 0.036 0.000 1.082 157 Y CA -0.068 58.050 58.100 0.030 0.000 1.987 157 Y CB -0.615 37.851 38.460 0.009 0.000 2.096 157 Y HN 0.699 nan 8.280 nan 0.000 0.423 158 Q N -0.238 119.539 119.800 -0.039 0.000 2.522 158 Q HA 0.361 4.701 4.340 -0.000 0.000 0.285 158 Q C -0.558 175.411 176.000 -0.052 0.000 0.982 158 Q CA -1.043 54.717 55.803 -0.072 0.000 0.805 158 Q CB 1.282 30.019 28.738 -0.002 0.000 1.457 158 Q HN 0.259 nan 8.270 nan 0.000 0.394 159 N N 0.768 119.438 118.700 -0.050 0.000 1.279 159 N HA -0.289 4.451 4.740 -0.000 0.000 0.104 159 N C 0.584 176.066 175.510 -0.046 0.000 0.824 159 N CA 1.499 54.520 53.050 -0.048 0.000 0.843 159 N CB -0.827 37.632 38.487 -0.047 0.000 0.916 159 N HN 0.888 nan 8.380 nan 0.000 0.671 160 E N 0.394 120.544 120.200 -0.084 0.000 2.110 160 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 160 E C 1.940 178.641 176.600 0.168 0.000 0.988 160 E CA 1.773 58.122 56.400 -0.085 0.000 0.804 160 E CB -0.168 29.362 29.700 -0.284 0.000 0.745 160 E HN 0.618 nan 8.360 nan 0.000 0.458 161 S N 0.050 115.814 115.700 0.107 0.000 2.402 161 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 161 S C 2.152 176.833 174.600 0.136 0.000 1.021 161 S CA 1.030 59.315 58.200 0.142 0.000 0.974 161 S CB -0.434 62.828 63.200 0.103 0.000 0.800 161 S HN 0.290 nan 8.310 nan 0.000 0.484 162 G N 1.021 109.854 108.800 0.054 0.000 2.421 162 G HA2 0.217 4.177 3.960 -0.000 0.000 0.217 162 G HA3 0.217 4.177 3.960 -0.000 0.000 0.217 162 G C 1.596 176.478 174.900 -0.029 0.000 1.143 162 G CA 0.549 45.617 45.100 -0.055 0.000 0.784 162 G HN 0.762 nan 8.290 nan 0.000 0.541 163 A N 0.535 123.411 122.820 0.093 0.000 1.968 163 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 163 A C 2.301 180.026 177.584 0.234 0.000 1.169 163 A CA 0.791 52.936 52.037 0.179 0.000 0.638 163 A CB -0.237 18.992 19.000 0.382 0.000 0.812 163 A HN 0.346 nan 8.150 nan 0.000 0.446 164 I N 0.166 120.912 120.570 0.293 0.000 2.315 164 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 164 I C 2.463 178.695 176.117 0.191 0.000 1.117 164 I CA 1.223 62.655 61.300 0.220 0.000 1.404 164 I CB -0.319 37.827 38.000 0.244 0.000 1.071 164 I HN 0.384 nan 8.210 nan 0.000 0.419 165 N N 0.940 119.766 118.700 0.210 0.000 2.069 165 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 165 N C 1.780 177.440 175.510 0.249 0.000 1.031 165 N CA 1.635 54.838 53.050 0.254 0.000 0.852 165 N CB -0.058 38.637 38.487 0.346 0.000 1.018 165 N HN 0.233 nan 8.380 nan 0.000 0.423 166 E N 0.693 121.044 120.200 0.252 0.000 2.077 166 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 166 E C 1.903 178.582 176.600 0.131 0.000 0.989 166 E CA 1.003 57.542 56.400 0.232 0.000 0.800 166 E CB -0.565 29.198 29.700 0.106 0.000 0.746 166 E HN 0.463 nan 8.360 nan 0.000 0.452 167 A N 1.697 124.581 122.820 0.107 0.000 1.883 167 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 167 A C 2.230 179.822 177.584 0.013 0.000 1.186 167 A CA 1.301 53.370 52.037 0.053 0.000 0.624 167 A CB -0.576 18.437 19.000 0.022 0.000 0.822 167 A HN 0.166 nan 8.150 nan 0.000 0.444 168 I N 0.186 120.797 120.570 0.068 0.000 2.151 168 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 168 I C 2.646 178.821 176.117 0.096 0.000 1.080 168 I CA 2.017 63.401 61.300 0.141 0.000 1.339 168 I CB -1.535 36.598 38.000 0.222 0.000 1.039 168 I HN 0.255 nan 8.210 nan 0.000 0.409 169 S N 0.483 116.094 115.700 -0.149 0.000 2.368 169 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 169 S C 1.605 176.110 174.600 -0.158 0.000 1.030 169 S CA 1.412 59.341 58.200 -0.452 0.000 0.999 169 S CB -0.218 62.048 63.200 -1.557 0.000 0.844 169 S HN 0.428 nan 8.310 nan 0.000 0.459 170 D N 1.223 121.650 120.400 0.044 0.000 2.117 170 D HA 0.020 4.660 4.640 -0.000 0.000 0.198 170 D C 1.841 178.148 176.300 0.010 0.000 0.982 170 D CA 0.682 54.777 54.000 0.158 0.000 0.828 170 D CB -0.335 40.561 40.800 0.160 0.000 0.967 170 D HN 0.338 nan 8.370 nan 0.000 0.464 171 I N -0.009 120.511 120.570 -0.084 0.000 2.127 171 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 171 I C 2.037 177.931 176.117 -0.370 0.000 1.075 171 I CA 0.986 62.128 61.300 -0.264 0.000 1.334 171 I CB -0.267 37.439 38.000 -0.490 0.000 1.040 171 I HN -0.089 nan 8.210 nan 0.000 0.405 172 F N 0.850 120.759 119.950 -0.068 0.000 2.234 172 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 172 F C 2.500 178.186 175.800 -0.191 0.000 1.087 172 F CA 1.321 59.252 58.000 -0.114 0.000 1.340 172 F CB -1.220 37.788 39.000 0.014 0.000 1.031 172 F HN 0.017 nan 8.300 nan 0.000 0.500 173 G N -1.236 107.580 108.800 0.025 0.000 2.422 173 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 173 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 173 G C 1.764 176.593 174.900 -0.118 0.000 1.140 173 G CA 1.392 46.478 45.100 -0.024 0.000 0.775 173 G HN 0.281 nan 8.290 nan 0.000 0.545 174 T N 1.187 115.661 114.554 -0.132 0.000 2.777 174 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 174 T C 2.428 177.021 174.700 -0.178 0.000 1.040 174 T CA 0.586 62.569 62.100 -0.195 0.000 1.141 174 T CB -0.160 68.572 68.868 -0.227 0.000 0.868 174 T HN 0.146 nan 8.240 nan 0.000 0.444 175 L N 0.780 121.864 121.223 -0.231 0.000 2.083 175 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 175 L C 2.596 179.294 176.870 -0.287 0.000 1.083 175 L CA 0.925 55.638 54.840 -0.211 0.000 0.752 175 L CB -0.683 41.243 42.059 -0.222 0.000 0.899 175 L HN 0.165 nan 8.230 nan 0.000 0.433 176 V N -0.141 119.476 119.914 -0.495 0.000 2.358 176 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 176 V C 2.449 178.458 176.094 -0.142 0.000 1.047 176 V CA 1.954 63.986 62.300 -0.446 0.000 1.035 176 V CB -0.474 31.091 31.823 -0.430 0.000 0.658 176 V HN 0.508 nan 8.190 nan 0.000 0.452 177 E N -0.377 119.710 120.200 -0.188 0.000 2.153 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 177 E C 2.049 178.505 176.600 -0.240 0.000 0.988 177 E CA 1.400 57.660 56.400 -0.233 0.000 0.811 177 E CB -0.139 29.369 29.700 -0.320 0.000 0.746 177 E HN 0.574 nan 8.360 nan 0.000 0.466 178 F N -0.458 119.388 119.950 -0.174 0.000 2.206 178 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 178 F C 2.154 177.950 175.800 -0.006 0.000 1.090 178 F CA 1.231 59.157 58.000 -0.122 0.000 1.323 178 F CB -0.547 38.356 39.000 -0.162 0.000 1.028 178 F HN 0.157 nan 8.300 nan 0.000 0.492 179 Y N 0.556 120.904 120.300 0.080 0.000 2.207 179 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 179 Y C 2.198 178.128 175.900 0.050 0.000 1.156 179 Y CA 1.404 59.556 58.100 0.085 0.000 1.182 179 Y CB -0.561 37.968 38.460 0.114 0.000 0.979 179 Y HN -0.026 nan 8.280 nan 0.000 0.521 180 A N -0.434 122.401 122.820 0.026 0.000 2.178 180 A HA 0.037 4.356 4.320 -0.000 0.000 0.211 180 A C 1.114 178.654 177.584 -0.073 0.000 1.157 180 A CA 0.759 52.751 52.037 -0.076 0.000 0.780 180 A CB -0.436 18.593 19.000 0.048 0.000 0.828 180 A HN 0.592 nan 8.150 nan 0.000 0.476 181 N N -0.862 117.797 118.700 -0.068 0.000 2.754 181 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 181 N C -0.335 175.124 175.510 -0.086 0.000 1.093 181 N CA 0.815 53.821 53.050 -0.074 0.000 0.699 181 N CB -1.381 37.075 38.487 -0.051 0.000 1.016 181 N HN 0.518 nan 8.380 nan 0.000 0.552 182 K N 1.566 121.899 120.400 -0.112 0.000 2.187 182 K HA 0.102 4.422 4.320 -0.000 0.000 0.242 182 K C -0.187 176.325 176.600 -0.147 0.000 1.179 182 K CA -0.323 55.908 56.287 -0.094 0.000 1.097 182 K CB -0.359 32.088 32.500 -0.090 0.000 1.634 182 K HN 0.230 nan 8.250 nan 0.000 0.335 183 N N 2.437 121.060 118.700 -0.128 0.000 2.652 183 N HA -0.158 4.582 4.740 -0.000 0.000 0.281 183 N C -2.591 172.764 175.510 -0.258 0.000 1.084 183 N CA 0.495 53.459 53.050 -0.144 0.000 0.775 183 N CB -0.604 37.822 38.487 -0.102 0.000 0.923 183 N HN 0.393 nan 8.380 nan 0.000 0.558 184 P HA 0.325 nan 4.420 nan 0.000 0.276 184 P C -0.205 176.677 177.300 -0.697 0.000 1.244 184 P CA 0.053 62.653 63.100 -0.834 0.000 0.801 184 P CB 0.884 31.561 31.700 -1.704 0.000 1.006 185 D N -1.114 118.888 120.400 -0.662 0.000 2.838 185 D HA 0.303 4.943 4.640 -0.000 0.000 0.334 185 D C -1.156 175.015 176.300 -0.216 0.000 1.315 185 D CA -0.591 53.274 54.000 -0.224 0.000 0.917 185 D CB 0.013 40.785 40.800 -0.047 0.000 1.435 185 D HN 0.233 nan 8.370 nan 0.000 0.517 186 W N 0.118 121.487 121.300 0.115 0.000 3.015 186 W HA 0.345 5.005 4.660 -0.000 0.000 0.429 186 W C -0.213 176.331 176.519 0.041 0.000 0.976 186 W CA -0.370 57.053 57.345 0.130 0.000 2.086 186 W CB 0.630 30.202 29.460 0.187 0.000 1.125 186 W HN 0.047 nan 8.180 nan 0.000 0.721 187 E N 0.698 120.984 120.200 0.144 0.000 2.222 187 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 187 E C -0.211 176.409 176.600 0.033 0.000 0.963 187 E CA -0.806 55.656 56.400 0.103 0.000 0.837 187 E CB 2.199 31.950 29.700 0.085 0.000 1.183 187 E HN -0.183 nan 8.360 nan 0.000 0.403 188 I N 0.793 121.372 120.570 0.015 0.000 2.355 188 I HA 0.275 4.444 4.170 -0.000 0.000 0.288 188 I C 1.152 177.228 176.117 -0.068 0.000 0.999 188 I CA -0.092 61.194 61.300 -0.023 0.000 1.163 188 I CB 0.404 38.396 38.000 -0.013 0.000 1.316 188 I HN 0.800 nan 8.210 nan 0.000 0.454 189 G N 5.483 114.262 108.800 -0.035 0.000 2.157 189 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 189 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 189 G C 1.008 175.941 174.900 0.056 0.000 0.979 189 G CA 0.437 45.545 45.100 0.014 0.000 0.650 189 G HN 0.698 nan 8.290 nan 0.000 0.529 190 E N 1.077 121.291 120.200 0.023 0.000 2.130 190 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 190 E C 1.300 177.946 176.600 0.077 0.000 0.998 190 E CA 1.751 58.188 56.400 0.060 0.000 0.806 190 E CB -0.482 29.239 29.700 0.036 0.000 0.738 190 E HN 0.410 nan 8.360 nan 0.000 0.459 191 D N 0.674 121.106 120.400 0.053 0.000 2.347 191 D HA -0.046 4.594 4.640 -0.000 0.000 0.215 191 D C 1.748 178.106 176.300 0.098 0.000 0.976 191 D CA 1.339 55.371 54.000 0.054 0.000 0.884 191 D CB 0.516 41.330 40.800 0.024 0.000 0.915 191 D HN 0.355 nan 8.370 nan 0.000 0.526 192 V N -2.951 117.062 119.914 0.165 0.000 3.432 192 V HA 0.255 4.375 4.120 -0.000 0.000 0.298 192 V C 0.092 176.382 176.094 0.326 0.000 1.464 192 V CA -0.687 61.759 62.300 0.244 0.000 1.046 192 V CB -0.725 31.274 31.823 0.293 0.000 0.887 192 V HN -0.107 nan 8.190 nan 0.000 0.441 193 Y N 3.447 123.762 120.300 0.025 0.000 2.308 193 Y HA 0.479 5.029 4.550 -0.000 0.000 0.329 193 Y C 1.212 176.984 175.900 -0.214 0.000 1.111 193 Y CA 0.143 58.085 58.100 -0.264 0.000 1.179 193 Y CB 0.907 39.198 38.460 -0.281 0.000 1.201 193 Y HN 0.581 nan 8.280 nan 0.000 0.483 194 T N 5.323 119.400 114.554 -0.795 0.000 2.835 194 T HA -0.137 4.213 4.350 -0.000 0.000 0.469 194 T C -1.966 172.575 174.700 -0.264 0.000 0.780 194 T CA 0.102 61.866 62.100 -0.561 0.000 2.422 194 T CB -1.094 67.347 68.868 -0.713 0.000 1.640 194 T HN 0.660 nan 8.240 nan 0.000 0.525 195 P HA -0.076 nan 4.420 nan 0.000 0.218 195 P C 1.918 179.175 177.300 -0.072 0.000 1.148 195 P CA 1.610 64.665 63.100 -0.074 0.000 0.822 195 P CB -0.511 31.169 31.700 -0.033 0.000 0.784 196 G N -0.336 108.404 108.800 -0.099 0.000 2.422 196 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 196 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 196 G C 0.775 175.632 174.900 -0.071 0.000 1.140 196 G CA 0.220 45.275 45.100 -0.075 0.000 0.775 196 G HN 0.262 nan 8.290 nan 0.000 0.545 197 I N 1.149 121.660 120.570 -0.098 0.000 2.377 197 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 197 I C -0.220 175.874 176.117 -0.038 0.000 0.987 197 I CA -0.534 60.727 61.300 -0.065 0.000 1.185 197 I CB 2.113 40.062 38.000 -0.086 0.000 1.341 197 I HN -0.137 nan 8.210 nan 0.000 0.455 198 S N 3.210 118.902 115.700 -0.012 0.000 2.632 198 S HA 0.527 4.997 4.470 -0.000 0.000 0.271 198 S C 1.072 175.689 174.600 0.028 0.000 1.260 198 S CA 0.332 58.536 58.200 0.007 0.000 1.010 198 S CB 1.455 64.659 63.200 0.008 0.000 0.965 198 S HN 1.097 nan 8.310 nan 0.000 0.534 199 G N 1.408 110.232 108.800 0.042 0.000 2.212 199 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.266 199 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.266 199 G C -0.097 174.871 174.900 0.112 0.000 0.978 199 G CA 0.523 45.661 45.100 0.063 0.000 0.632 199 G HN 0.795 nan 8.290 nan 0.000 0.537 200 D N 0.166 120.645 120.400 0.132 0.000 2.564 200 D HA 0.794 5.434 4.640 -0.000 0.000 0.273 200 D C 0.531 176.950 176.300 0.199 0.000 1.192 200 D CA 0.208 54.347 54.000 0.231 0.000 1.080 200 D CB 1.196 42.129 40.800 0.221 0.000 1.160 200 D HN 1.114 nan 8.370 nan 0.000 0.607 201 S N -1.991 113.754 115.700 0.074 0.000 2.661 201 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 201 S C 0.274 174.447 174.600 -0.712 0.000 1.162 201 S CA -0.733 57.391 58.200 -0.126 0.000 0.817 201 S CB 0.789 63.959 63.200 -0.050 0.000 1.141 201 S HN 0.320 nan 8.310 nan 0.000 0.477 202 L N 0.724 121.470 121.223 -0.796 0.000 2.044 202 L HA 0.441 4.781 4.340 -0.000 0.000 0.205 202 L C 0.874 177.365 176.870 -0.631 0.000 1.075 202 L CA 1.553 55.837 54.840 -0.927 0.000 0.747 202 L CB -0.382 41.314 42.059 -0.606 0.000 0.903 202 L HN 0.715 nan 8.230 nan 0.000 0.435 203 R N -1.879 118.419 120.500 -0.336 0.000 2.774 203 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 203 R C -1.258 175.114 176.300 0.119 0.000 1.000 203 R CA -0.519 55.550 56.100 -0.051 0.000 0.906 203 R CB 1.929 32.239 30.300 0.017 0.000 1.227 203 R HN -0.030 nan 8.270 nan 0.000 0.468 204 S N 1.356 117.209 115.700 0.256 0.000 2.502 204 S HA 0.333 4.803 4.470 -0.000 0.000 0.304 204 S C 0.599 175.248 174.600 0.082 0.000 1.097 204 S CA -0.603 57.710 58.200 0.188 0.000 1.045 204 S CB 1.228 64.508 63.200 0.133 0.000 1.019 204 S HN 0.649 nan 8.310 nan 0.000 0.481 205 M N 2.974 122.624 119.600 0.083 0.000 2.394 205 M HA 0.019 4.499 4.480 -0.000 0.000 0.266 205 M C 2.204 178.370 176.300 -0.223 0.000 1.098 205 M CA 0.775 56.101 55.300 0.043 0.000 1.149 205 M CB -0.255 32.494 32.600 0.248 0.000 1.369 205 M HN 0.784 nan 8.290 nan 0.000 0.450 206 S N -0.620 114.835 115.700 -0.407 0.000 2.406 206 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 206 S C 0.607 174.818 174.600 -0.647 0.000 1.020 206 S CA 0.973 58.505 58.200 -1.114 0.000 0.965 206 S CB -0.050 62.564 63.200 -0.978 0.000 0.798 206 S HN 0.411 nan 8.310 nan 0.000 0.488 207 D N 0.774 120.978 120.400 -0.326 0.000 2.527 207 D HA 0.382 5.022 4.640 -0.000 0.000 0.242 207 D C -2.594 173.635 176.300 -0.119 0.000 1.285 207 D CA -1.903 51.969 54.000 -0.214 0.000 0.886 207 D CB 1.427 42.108 40.800 -0.198 0.000 1.402 207 D HN -0.103 nan 8.370 nan 0.000 0.528 208 P HA -0.052 nan 4.420 nan 0.000 0.219 208 P C 1.194 178.509 177.300 0.024 0.000 1.146 208 P CA 0.928 64.043 63.100 0.024 0.000 0.808 208 P CB 0.276 32.007 31.700 0.052 0.000 0.779 209 A N 0.134 122.955 122.820 0.001 0.000 2.121 209 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 209 A C 2.234 179.772 177.584 -0.076 0.000 1.154 209 A CA 1.308 53.349 52.037 0.007 0.000 0.679 209 A CB -1.144 17.875 19.000 0.033 0.000 0.795 209 A HN 0.165 nan 8.150 nan 0.000 0.458 210 K N -1.234 119.048 120.400 -0.196 0.000 2.103 210 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 210 K C 0.453 176.763 176.600 -0.483 0.000 1.048 210 K CA 1.670 57.718 56.287 -0.398 0.000 0.930 210 K CB -0.254 31.885 32.500 -0.601 0.000 0.716 210 K HN 0.534 nan 8.250 nan 0.000 0.444 211 Y N -0.517 119.787 120.300 0.006 0.000 2.607 211 Y HA 0.294 4.844 4.550 0.000 0.000 0.266 211 Y C 1.098 177.004 175.900 0.011 0.000 1.178 211 Y CA -0.040 58.064 58.100 0.007 0.000 1.226 211 Y CB 0.922 39.379 38.460 -0.005 0.000 1.144 211 Y HN 0.325 nan 8.280 nan 0.000 0.528 212 G N -0.322 108.533 108.800 0.092 0.000 2.157 212 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 212 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 212 G C -0.187 174.765 174.900 0.088 0.000 0.979 212 G CA 0.044 45.193 45.100 0.083 0.000 0.650 212 G HN 0.272 nan 8.290 nan 0.000 0.529 213 D N 1.416 121.880 120.400 0.107 0.000 2.253 213 D HA 0.484 5.124 4.640 -0.000 0.000 0.249 213 D C -1.925 174.446 176.300 0.120 0.000 1.049 213 D CA -1.229 52.835 54.000 0.107 0.000 0.929 213 D CB 1.394 42.265 40.800 0.119 0.000 1.176 213 D HN 0.138 nan 8.370 nan 0.000 0.437 214 P HA 0.094 nan 4.420 nan 0.000 0.271 214 P C -0.157 177.259 177.300 0.193 0.000 1.218 214 P CA -0.139 63.063 63.100 0.170 0.000 0.780 214 P CB 0.727 32.534 31.700 0.179 0.000 0.901 215 D N -0.977 119.585 120.400 0.269 0.000 2.563 215 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 215 D C -0.025 176.583 176.300 0.514 0.000 1.282 215 D CA 0.053 54.247 54.000 0.324 0.000 0.816 215 D CB -0.273 40.720 40.800 0.321 0.000 1.066 215 D HN 0.395 nan 8.370 nan 0.000 0.501 216 H N -0.816 118.427 119.070 0.289 0.000 3.079 216 H HA 0.075 4.631 4.556 -0.000 0.000 0.356 216 H C -0.817 174.633 175.328 0.202 0.000 1.221 216 H CA -0.556 55.617 56.048 0.207 0.000 1.185 216 H CB 1.251 30.959 29.762 -0.091 0.000 1.882 216 H HN -0.174 nan 8.280 nan 0.000 0.543 217 Y N 2.976 123.132 120.300 -0.240 0.000 2.256 217 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 217 Y C 2.507 178.476 175.900 0.114 0.000 1.155 217 Y CA 2.557 60.657 58.100 -0.000 0.000 1.203 217 Y CB 0.063 38.505 38.460 -0.029 0.000 0.980 217 Y HN 0.585 nan 8.280 nan 0.000 0.530 218 S N -0.763 115.136 115.700 0.332 0.000 2.469 218 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 218 S C 1.435 176.069 174.600 0.058 0.000 0.998 218 S CA 1.117 59.420 58.200 0.172 0.000 0.957 218 S CB -0.368 62.950 63.200 0.196 0.000 0.764 218 S HN 0.507 nan 8.310 nan 0.000 0.514 219 K N 1.443 121.904 120.400 0.101 0.000 2.440 219 K HA 0.176 4.496 4.320 -0.000 0.000 0.206 219 K C 0.390 177.024 176.600 0.057 0.000 1.025 219 K CA -0.406 55.926 56.287 0.075 0.000 1.135 219 K CB 0.380 32.958 32.500 0.130 0.000 0.856 219 K HN 0.552 nan 8.250 nan 0.000 0.502 220 R N 0.333 120.812 120.500 -0.036 0.000 2.694 220 R HA 0.013 4.353 4.340 -0.000 0.000 0.268 220 R C -0.587 175.720 176.300 0.011 0.000 1.061 220 R CA -0.355 55.727 56.100 -0.030 0.000 1.133 220 R CB 0.163 30.338 30.300 -0.207 0.000 1.020 220 R HN -0.082 nan 8.270 nan 0.000 0.475 221 Y N 1.883 122.153 120.300 -0.050 0.000 2.335 221 Y HA 0.101 4.651 4.550 -0.000 0.000 0.331 221 Y C 0.625 176.484 175.900 -0.067 0.000 1.094 221 Y CA 0.294 58.372 58.100 -0.037 0.000 1.253 221 Y CB 1.316 39.774 38.460 -0.003 0.000 1.203 221 Y HN 0.851 nan 8.280 nan 0.000 0.508 222 T N 1.355 115.427 114.554 -0.803 0.000 3.091 222 T HA 0.394 4.744 4.350 -0.000 0.000 0.277 222 T C 0.792 175.111 174.700 -0.634 0.000 0.996 222 T CA 0.134 61.888 62.100 -0.576 0.000 0.897 222 T CB -0.397 68.275 68.868 -0.327 0.000 1.109 222 T HN 0.732 nan 8.240 nan 0.000 0.534 223 G N 1.604 109.712 108.800 -1.153 0.000 2.485 223 G HA2 0.388 4.348 3.960 -0.000 0.000 0.260 223 G HA3 0.388 4.348 3.960 -0.000 0.000 0.260 223 G C 1.037 175.804 174.900 -0.221 0.000 1.459 223 G CA 0.424 45.163 45.100 -0.602 0.000 1.060 223 G HN 0.396 nan 8.290 nan 0.000 0.546 224 T N -3.165 111.420 114.554 0.051 0.000 2.990 224 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 224 T C 1.076 175.887 174.700 0.185 0.000 1.041 224 T CA 0.131 62.296 62.100 0.109 0.000 1.010 224 T CB -0.008 68.889 68.868 0.048 0.000 1.003 224 T HN 0.420 nan 8.240 nan 0.000 0.499 225 Q N 1.252 121.208 119.800 0.260 0.000 2.584 225 Q HA 0.171 4.511 4.340 -0.000 0.000 0.235 225 Q C -0.038 176.050 176.000 0.146 0.000 1.079 225 Q CA 0.412 56.309 55.803 0.156 0.000 0.977 225 Q CB 0.096 28.893 28.738 0.098 0.000 1.293 225 Q HN 0.399 nan 8.270 nan 0.000 0.553 226 D N 0.611 121.065 120.400 0.090 0.000 2.686 226 D HA -0.248 4.392 4.640 -0.000 0.000 0.235 226 D C -1.049 175.304 176.300 0.088 0.000 1.160 226 D CA 1.264 55.325 54.000 0.102 0.000 0.645 226 D CB -1.679 39.171 40.800 0.083 0.000 1.039 226 D HN 0.837 nan 8.370 nan 0.000 0.423 227 N N -1.169 117.579 118.700 0.081 0.000 2.721 227 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 227 N C 0.847 176.377 175.510 0.034 0.000 1.072 227 N CA 1.382 54.456 53.050 0.041 0.000 0.710 227 N CB -1.133 37.337 38.487 -0.028 0.000 0.993 227 N HN 0.898 nan 8.380 nan 0.000 0.547 228 G N -1.723 107.145 108.800 0.112 0.000 2.132 228 G HA2 0.092 4.052 3.960 -0.000 0.000 0.228 228 G HA3 0.092 4.052 3.960 -0.000 0.000 0.228 228 G C 0.724 175.744 174.900 0.201 0.000 1.000 228 G CA 0.421 45.594 45.100 0.122 0.000 0.693 228 G HN 1.512 nan 8.290 nan 0.000 0.515 229 G N -1.817 107.126 108.800 0.239 0.000 2.256 229 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.272 229 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.272 229 G C 1.645 176.590 174.900 0.075 0.000 1.076 229 G CA 1.416 46.617 45.100 0.168 0.000 0.882 229 G HN 2.170 nan 8.290 nan 0.000 0.497 230 V N -3.472 116.419 119.914 -0.038 0.000 2.626 230 V HA -0.086 4.034 4.120 -0.000 0.000 0.252 230 V C 2.026 178.004 176.094 -0.193 0.000 1.067 230 V CA 2.495 64.682 62.300 -0.188 0.000 1.081 230 V CB -0.611 30.889 31.823 -0.538 0.000 0.686 230 V HN 0.519 nan 8.190 nan 0.000 0.468 231 H N -0.629 118.461 119.070 0.032 0.000 2.548 231 H HA 0.405 4.961 4.556 -0.000 0.000 0.265 231 H C 1.816 177.178 175.328 0.057 0.000 0.969 231 H CA 1.180 57.270 56.048 0.070 0.000 1.155 231 H CB 0.115 29.915 29.762 0.064 0.000 1.394 231 H HN 0.437 nan 8.280 nan 0.000 0.570 232 I N -0.318 120.325 120.570 0.120 0.000 2.685 232 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 232 I C 1.322 177.525 176.117 0.144 0.000 1.102 232 I CA 0.291 61.646 61.300 0.092 0.000 1.442 232 I CB 0.123 38.117 38.000 -0.011 0.000 1.194 232 I HN 0.113 nan 8.210 nan 0.000 0.448 233 N N 0.978 119.787 118.700 0.182 0.000 2.550 233 N HA -0.085 4.654 4.740 -0.000 0.000 0.186 233 N C 1.853 177.551 175.510 0.314 0.000 1.110 233 N CA 1.159 54.372 53.050 0.270 0.000 0.912 233 N CB -0.186 38.473 38.487 0.287 0.000 0.968 233 N HN 0.346 nan 8.380 nan 0.000 0.448 234 S N -0.760 115.068 115.700 0.213 0.000 2.447 234 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 234 S C 2.077 176.747 174.600 0.117 0.000 1.006 234 S CA 0.925 59.223 58.200 0.163 0.000 0.957 234 S CB -0.714 62.563 63.200 0.129 0.000 0.773 234 S HN 0.301 nan 8.310 nan 0.000 0.507 235 G N 1.856 110.736 108.800 0.134 0.000 2.448 235 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.219 235 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.219 235 G C 1.295 176.240 174.900 0.074 0.000 1.127 235 G CA 0.843 46.003 45.100 0.099 0.000 0.766 235 G HN 0.600 nan 8.290 nan 0.000 0.552 236 I N 0.656 121.297 120.570 0.118 0.000 2.252 236 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 236 I C 2.369 178.446 176.117 -0.066 0.000 1.102 236 I CA 0.493 61.849 61.300 0.093 0.000 1.385 236 I CB -0.085 38.067 38.000 0.253 0.000 1.064 236 I HN 0.059 nan 8.210 nan 0.000 0.414 237 I N 0.739 121.224 120.570 -0.142 0.000 2.353 237 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 237 I C 2.161 178.175 176.117 -0.171 0.000 1.119 237 I CA 1.301 62.472 61.300 -0.216 0.000 1.417 237 I CB -1.639 36.233 38.000 -0.214 0.000 1.078 237 I HN 0.281 nan 8.210 nan 0.000 0.421 238 N N 1.472 120.117 118.700 -0.092 0.000 2.104 238 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 238 N C 1.846 177.306 175.510 -0.083 0.000 1.024 238 N CA 1.303 54.313 53.050 -0.065 0.000 0.853 238 N CB -0.315 38.179 38.487 0.012 0.000 1.008 238 N HN 0.268 nan 8.380 nan 0.000 0.424 239 K N 1.199 121.539 120.400 -0.100 0.000 2.026 239 K HA 0.054 4.374 4.320 -0.000 0.000 0.208 239 K C 1.825 178.318 176.600 -0.179 0.000 1.048 239 K CA 1.347 57.548 56.287 -0.143 0.000 0.929 239 K CB -0.643 31.746 32.500 -0.185 0.000 0.713 239 K HN 0.109 nan 8.250 nan 0.000 0.439 240 A N 0.679 123.346 122.820 -0.255 0.000 1.892 240 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 240 A C 2.414 179.817 177.584 -0.303 0.000 1.188 240 A CA 2.418 54.224 52.037 -0.384 0.000 0.631 240 A CB -1.277 17.267 19.000 -0.760 0.000 0.822 240 A HN 0.461 nan 8.150 nan 0.000 0.447 241 A N -1.653 121.005 122.820 -0.270 0.000 1.902 241 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 241 A C 2.158 179.600 177.584 -0.237 0.000 1.181 241 A CA 1.738 53.619 52.037 -0.260 0.000 0.623 241 A CB -0.825 17.912 19.000 -0.439 0.000 0.818 241 A HN 0.835 nan 8.150 nan 0.000 0.443 242 Y N 0.405 120.481 120.300 -0.374 0.000 2.224 242 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 242 Y C 1.831 177.411 175.900 -0.532 0.000 1.146 242 Y CA 1.727 59.418 58.100 -0.682 0.000 1.182 242 Y CB -0.257 37.849 38.460 -0.589 0.000 0.983 242 Y HN 0.213 nan 8.280 nan 0.000 0.524 243 L N -0.525 120.460 121.223 -0.396 0.000 2.072 243 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 243 L C 2.432 179.106 176.870 -0.327 0.000 1.079 243 L CA 1.197 55.818 54.840 -0.365 0.000 0.752 243 L CB -0.503 41.448 42.059 -0.180 0.000 0.906 243 L HN 0.225 nan 8.230 nan 0.000 0.436 244 I N -0.864 119.565 120.570 -0.235 0.000 2.208 244 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 244 I C 2.835 178.845 176.117 -0.179 0.000 1.097 244 I CA 1.588 62.809 61.300 -0.133 0.000 1.363 244 I CB -0.271 37.731 38.000 0.003 0.000 1.051 244 I HN 0.239 nan 8.210 nan 0.000 0.413 245 S N -0.178 115.361 115.700 -0.268 0.000 2.345 245 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 245 S C 1.965 176.355 174.600 -0.350 0.000 1.031 245 S CA 1.196 59.242 58.200 -0.256 0.000 0.984 245 S CB 0.041 63.134 63.200 -0.179 0.000 0.874 245 S HN 0.368 nan 8.310 nan 0.000 0.451 246 Q N 0.083 119.504 119.800 -0.631 0.000 2.373 246 Q HA 0.335 4.675 4.340 -0.000 0.000 0.210 246 Q C 1.264 177.006 176.000 -0.429 0.000 0.913 246 Q CA 0.702 56.137 55.803 -0.614 0.000 0.911 246 Q CB 0.009 28.078 28.738 -1.116 0.000 1.040 246 Q HN 0.630 nan 8.270 nan 0.000 0.521 247 G N -0.228 108.327 108.800 -0.409 0.000 2.756 247 G HA2 0.206 4.166 3.960 -0.000 0.000 0.678 247 G HA3 0.206 4.166 3.960 -0.000 0.000 0.678 247 G C -0.006 174.776 174.900 -0.198 0.000 1.349 247 G CA -0.100 44.858 45.100 -0.237 0.000 0.847 247 G HN 0.733 nan 8.290 nan 0.000 0.548 248 G N -2.267 106.476 108.800 -0.094 0.000 2.369 248 G HA2 0.612 4.571 3.960 -0.000 0.000 0.307 248 G HA3 0.612 4.571 3.960 -0.000 0.000 0.307 248 G C -0.699 174.206 174.900 0.009 0.000 1.327 248 G CA 0.538 45.621 45.100 -0.029 0.000 0.963 248 G HN 1.727 nan 8.290 nan 0.000 0.590 249 T N 0.398 114.974 114.554 0.037 0.000 2.779 249 T HA 0.631 4.981 4.350 -0.000 0.000 0.280 249 T C -0.938 173.830 174.700 0.114 0.000 0.987 249 T CA -0.145 61.990 62.100 0.058 0.000 0.966 249 T CB 1.170 70.053 68.868 0.025 0.000 0.933 249 T HN 0.845 nan 8.240 nan 0.000 0.442 250 H N 1.877 120.958 119.070 0.018 0.000 2.840 250 H HA 0.349 4.905 4.556 -0.000 0.000 0.340 250 H C -0.795 174.598 175.328 0.109 0.000 1.004 250 H CA -0.884 55.170 56.048 0.011 0.000 1.288 250 H CB 0.236 30.036 29.762 0.064 0.000 1.607 250 H HN 0.706 nan 8.280 nan 0.000 0.522 251 Y N 3.111 123.231 120.300 -0.299 0.000 3.491 251 Y HA -0.261 4.289 4.550 -0.000 0.000 0.215 251 Y C 1.690 177.541 175.900 -0.082 0.000 1.219 251 Y CA 1.594 59.557 58.100 -0.227 0.000 1.485 251 Y CB -1.597 36.698 38.460 -0.274 0.000 1.450 251 Y HN 1.129 nan 8.280 nan 0.000 0.603 252 G N -2.183 106.638 108.800 0.034 0.000 2.205 252 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 252 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 252 G C -0.018 174.918 174.900 0.061 0.000 0.980 252 G CA 0.024 45.150 45.100 0.044 0.000 0.632 252 G HN 0.646 nan 8.290 nan 0.000 0.533 253 V N 1.473 121.443 119.914 0.093 0.000 2.439 253 V HA 0.647 4.767 4.120 -0.000 0.000 0.282 253 V C 0.508 176.648 176.094 0.078 0.000 1.039 253 V CA -0.177 62.178 62.300 0.090 0.000 0.913 253 V CB 1.726 33.621 31.823 0.120 0.000 0.983 253 V HN 0.302 nan 8.190 nan 0.000 0.460 254 S N 3.563 119.292 115.700 0.049 0.000 2.489 254 S HA 0.699 5.169 4.470 -0.000 0.000 0.291 254 S C -0.416 174.194 174.600 0.018 0.000 1.151 254 S CA -0.513 57.704 58.200 0.030 0.000 1.082 254 S CB 1.657 64.867 63.200 0.016 0.000 1.019 254 S HN 0.482 nan 8.310 nan 0.000 0.492 255 V N 3.504 123.417 119.914 -0.002 0.000 2.531 255 V HA 0.392 4.512 4.120 -0.000 0.000 0.301 255 V C -0.322 175.742 176.094 -0.051 0.000 1.034 255 V CA -0.800 61.485 62.300 -0.024 0.000 0.865 255 V CB 1.852 33.649 31.823 -0.044 0.000 0.995 255 V HN 0.663 nan 8.190 nan 0.000 0.424 256 V N 3.514 123.399 119.914 -0.048 0.000 2.546 256 V HA 0.547 4.667 4.120 -0.000 0.000 0.284 256 V C 1.088 177.127 176.094 -0.091 0.000 1.050 256 V CA -0.060 62.201 62.300 -0.064 0.000 0.981 256 V CB 1.524 33.317 31.823 -0.050 0.000 0.990 256 V HN 0.997 nan 8.190 nan 0.000 0.474 257 G N 3.446 112.176 108.800 -0.118 0.000 2.483 257 G HA2 0.439 4.399 3.960 -0.000 0.000 0.248 257 G HA3 0.439 4.399 3.960 -0.000 0.000 0.248 257 G C 0.543 175.372 174.900 -0.118 0.000 1.248 257 G CA -0.315 44.695 45.100 -0.150 0.000 0.838 257 G HN 0.980 nan 8.290 nan 0.000 0.566 258 I N -0.435 120.066 120.570 -0.116 0.000 4.154 258 I HA 0.545 4.715 4.170 -0.000 0.000 0.334 258 I C 0.769 176.832 176.117 -0.091 0.000 1.371 258 I CA 0.060 61.296 61.300 -0.108 0.000 1.110 258 I CB -0.063 37.862 38.000 -0.126 0.000 1.085 258 I HN 0.928 nan 8.210 nan 0.000 0.398 259 G N 1.922 110.668 108.800 -0.089 0.000 2.662 259 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G C 0.034 174.916 174.900 -0.031 0.000 1.271 259 G CA -0.229 44.831 45.100 -0.067 0.000 0.816 259 G HN 0.284 nan 8.290 nan 0.000 0.608 260 R N -0.188 120.291 120.500 -0.035 0.000 2.075 260 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 260 R C 2.153 178.474 176.300 0.034 0.000 1.126 260 R CA 1.902 57.991 56.100 -0.017 0.000 0.963 260 R CB -0.227 29.990 30.300 -0.139 0.000 0.858 260 R HN 0.625 nan 8.270 nan 0.000 0.435 261 D N 0.644 121.064 120.400 0.034 0.000 2.104 261 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 261 D C 1.665 178.044 176.300 0.131 0.000 0.994 261 D CA 1.416 55.462 54.000 0.077 0.000 0.830 261 D CB -0.088 40.743 40.800 0.050 0.000 0.959 261 D HN 0.235 nan 8.370 nan 0.000 0.452 262 K N 0.156 120.619 120.400 0.105 0.000 2.097 262 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 262 K C 2.108 178.836 176.600 0.214 0.000 1.050 262 K CA 0.309 56.690 56.287 0.157 0.000 0.938 262 K CB -0.180 32.329 32.500 0.015 0.000 0.718 262 K HN 0.037 nan 8.250 nan 0.000 0.442 263 L N 1.290 122.614 121.223 0.167 0.000 2.012 263 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 263 L C 2.147 179.214 176.870 0.328 0.000 1.073 263 L CA 2.181 57.163 54.840 0.237 0.000 0.748 263 L CB -1.048 41.086 42.059 0.125 0.000 0.891 263 L HN 0.191 nan 8.230 nan 0.000 0.431 264 G N -1.029 107.927 108.800 0.260 0.000 2.422 264 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 264 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 264 G C 1.721 176.981 174.900 0.600 0.000 1.146 264 G CA 0.751 46.092 45.100 0.402 0.000 0.769 264 G HN 0.408 nan 8.290 nan 0.000 0.547 265 K N -0.316 120.361 120.400 0.462 0.000 2.103 265 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 265 K C 2.445 179.286 176.600 0.403 0.000 1.052 265 K CA 0.568 57.121 56.287 0.443 0.000 0.945 265 K CB -0.164 32.531 32.500 0.325 0.000 0.722 265 K HN 0.321 nan 8.250 nan 0.000 0.443 266 I N -0.018 120.770 120.570 0.364 0.000 2.202 266 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 266 I C 1.867 178.099 176.117 0.192 0.000 1.091 266 I CA 1.324 62.772 61.300 0.248 0.000 1.368 266 I CB -0.165 37.956 38.000 0.202 0.000 1.058 266 I HN 0.041 nan 8.210 nan 0.000 0.410 267 F N -0.450 119.667 119.950 0.279 0.000 2.186 267 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 267 F C 2.434 178.455 175.800 0.367 0.000 1.090 267 F CA 1.498 59.676 58.000 0.297 0.000 1.307 267 F CB -0.596 38.529 39.000 0.209 0.000 1.019 267 F HN 0.035 nan 8.300 nan 0.000 0.489 268 Y N 0.813 121.397 120.300 0.473 0.000 2.242 268 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 268 Y C 2.655 178.600 175.900 0.076 0.000 1.137 268 Y CA 1.654 59.849 58.100 0.158 0.000 1.181 268 Y CB -0.393 37.993 38.460 -0.123 0.000 0.989 268 Y HN -0.087 nan 8.280 nan 0.000 0.527 269 R N 0.050 120.642 120.500 0.153 0.000 2.075 269 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 269 R C 2.368 178.654 176.300 -0.023 0.000 1.126 269 R CA 1.203 57.320 56.100 0.028 0.000 0.963 269 R CB -0.503 29.869 30.300 0.120 0.000 0.858 269 R HN 0.408 nan 8.270 nan 0.000 0.435 270 A N 1.116 123.970 122.820 0.057 0.000 1.902 270 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 270 A C 2.019 179.614 177.584 0.018 0.000 1.181 270 A CA 1.273 53.364 52.037 0.089 0.000 0.623 270 A CB -0.651 18.327 19.000 -0.037 0.000 0.818 270 A HN 0.381 nan 8.150 nan 0.000 0.443 271 L N 0.497 121.709 121.223 -0.018 0.000 2.012 271 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 271 L C 2.687 179.449 176.870 -0.179 0.000 1.073 271 L CA 3.060 57.861 54.840 -0.066 0.000 0.748 271 L CB -0.879 41.123 42.059 -0.094 0.000 0.891 271 L HN 0.573 nan 8.230 nan 0.000 0.431 272 T N -4.648 109.698 114.554 -0.347 0.000 3.043 272 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 272 T C 1.622 176.154 174.700 -0.281 0.000 1.094 272 T CA 0.667 62.551 62.100 -0.359 0.000 1.127 272 T CB -0.047 68.491 68.868 -0.550 0.000 0.905 272 T HN 0.408 nan 8.240 nan 0.000 0.490 273 Q N -1.033 118.572 119.800 -0.325 0.000 2.353 273 Q HA 0.238 4.578 4.340 -0.000 0.000 0.240 273 Q C 0.711 176.409 176.000 -0.503 0.000 0.868 273 Q CA 0.492 56.008 55.803 -0.477 0.000 0.944 273 Q CB 0.533 28.827 28.738 -0.740 0.000 1.104 273 Q HN 0.637 nan 8.270 nan 0.000 0.531 274 Y N -0.390 119.869 120.300 -0.068 0.000 2.512 274 Y HA 0.281 4.831 4.550 -0.000 0.000 0.268 274 Y C 0.933 176.807 175.900 -0.044 0.000 1.102 274 Y CA -0.346 57.721 58.100 -0.056 0.000 1.261 274 Y CB 0.757 39.177 38.460 -0.066 0.000 1.250 274 Y HN -0.126 nan 8.280 nan 0.000 0.506 275 L N 1.090 122.371 121.223 0.098 0.000 2.453 275 L HA 0.371 4.711 4.340 -0.000 0.000 0.261 275 L C 0.669 177.565 176.870 0.044 0.000 1.179 275 L CA -0.178 54.704 54.840 0.069 0.000 0.813 275 L CB 0.905 43.004 42.059 0.067 0.000 1.110 275 L HN 0.137 nan 8.230 nan 0.000 0.466 276 T N -2.399 112.183 114.554 0.047 0.000 2.907 276 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 276 T C -2.279 172.447 174.700 0.044 0.000 1.066 276 T CA -1.900 60.221 62.100 0.035 0.000 1.012 276 T CB 1.932 70.819 68.868 0.032 0.000 1.184 276 T HN 0.226 nan 8.240 nan 0.000 0.522 277 P HA -0.024 nan 4.420 nan 0.000 0.218 277 P C 1.132 178.465 177.300 0.055 0.000 1.146 277 P CA 1.301 64.428 63.100 0.045 0.000 0.813 277 P CB -0.096 31.623 31.700 0.032 0.000 0.778 278 T N -6.084 108.499 114.554 0.048 0.000 3.228 278 T HA 0.270 4.620 4.350 -0.000 0.000 0.278 278 T C 0.508 175.242 174.700 0.056 0.000 1.014 278 T CA -0.405 61.724 62.100 0.048 0.000 0.904 278 T CB -0.670 68.218 68.868 0.033 0.000 1.110 278 T HN -0.207 nan 8.240 nan 0.000 0.541 279 S N 3.816 119.557 115.700 0.068 0.000 2.558 279 S HA 0.313 4.783 4.470 -0.000 0.000 0.288 279 S C 0.583 175.251 174.600 0.113 0.000 1.318 279 S CA -0.446 57.801 58.200 0.078 0.000 1.056 279 S CB 0.164 63.417 63.200 0.087 0.000 0.853 279 S HN 0.891 nan 8.310 nan 0.000 0.505 280 N N 0.647 119.417 118.700 0.115 0.000 2.741 280 N HA 0.408 5.148 4.740 -0.000 0.000 0.310 280 N C 0.303 176.003 175.510 0.315 0.000 1.295 280 N CA -0.925 52.232 53.050 0.178 0.000 0.893 280 N CB -0.287 38.249 38.487 0.081 0.000 1.247 280 N HN 0.278 nan 8.380 nan 0.000 0.596 281 F N -0.393 119.585 119.950 0.048 0.000 2.161 281 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 281 F C 2.678 178.434 175.800 -0.074 0.000 1.089 281 F CA 1.226 59.245 58.000 0.033 0.000 1.282 281 F CB -1.118 37.899 39.000 0.028 0.000 1.010 281 F HN 0.633 nan 8.300 nan 0.000 0.485 282 S N -0.625 115.136 115.700 0.101 0.000 2.402 282 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 282 S C 1.916 176.460 174.600 -0.094 0.000 1.021 282 S CA 1.157 59.325 58.200 -0.053 0.000 0.974 282 S CB -0.203 62.959 63.200 -0.064 0.000 0.800 282 S HN 0.494 nan 8.310 nan 0.000 0.484 283 Q N -0.025 119.755 119.800 -0.034 0.000 2.172 283 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 283 Q C 2.138 178.079 176.000 -0.098 0.000 0.964 283 Q CA 1.263 57.031 55.803 -0.058 0.000 0.855 283 Q CB -0.281 28.455 28.738 -0.004 0.000 0.918 283 Q HN 0.536 nan 8.270 nan 0.000 0.444 284 L N 1.092 122.278 121.223 -0.060 0.000 2.042 284 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 284 L C 2.295 178.947 176.870 -0.363 0.000 1.076 284 L CA 1.851 56.631 54.840 -0.099 0.000 0.749 284 L CB -0.398 41.675 42.059 0.024 0.000 0.893 284 L HN 0.072 nan 8.230 nan 0.000 0.432 285 R N -0.404 119.747 120.500 -0.581 0.000 2.081 285 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 285 R C 2.115 178.076 176.300 -0.565 0.000 1.131 285 R CA 1.376 56.856 56.100 -1.035 0.000 0.960 285 R CB -0.441 29.239 30.300 -1.034 0.000 0.856 285 R HN 0.488 nan 8.270 nan 0.000 0.436 286 A N 0.749 123.354 122.820 -0.358 0.000 1.972 286 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 286 A C 2.332 179.728 177.584 -0.314 0.000 1.169 286 A CA 1.553 53.421 52.037 -0.282 0.000 0.635 286 A CB -0.605 18.266 19.000 -0.214 0.000 0.810 286 A HN 0.563 nan 8.150 nan 0.000 0.446 287 A N -0.168 122.477 122.820 -0.292 0.000 1.898 287 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 287 A C 2.480 179.900 177.584 -0.273 0.000 1.181 287 A CA 1.834 53.699 52.037 -0.287 0.000 0.620 287 A CB -0.943 17.993 19.000 -0.107 0.000 0.819 287 A HN 1.008 nan 8.150 nan 0.000 0.442 288 A N -0.668 121.969 122.820 -0.305 0.000 1.969 288 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 288 A C 2.197 179.666 177.584 -0.191 0.000 1.169 288 A CA 1.658 53.516 52.037 -0.299 0.000 0.635 288 A CB -0.726 18.056 19.000 -0.364 0.000 0.810 288 A HN 0.338 nan 8.150 nan 0.000 0.445 289 V N -0.225 119.559 119.914 -0.216 0.000 2.379 289 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 289 V C 2.729 178.740 176.094 -0.139 0.000 1.044 289 V CA 2.278 64.493 62.300 -0.141 0.000 1.036 289 V CB -0.629 31.100 31.823 -0.157 0.000 0.664 289 V HN 0.729 nan 8.190 nan 0.000 0.453 290 Q N 0.509 120.164 119.800 -0.242 0.000 2.124 290 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 290 Q C 2.230 178.142 176.000 -0.147 0.000 0.977 290 Q CA 2.353 57.983 55.803 -0.288 0.000 0.850 290 Q CB -0.416 27.959 28.738 -0.605 0.000 0.901 290 Q HN 0.625 nan 8.270 nan 0.000 0.429 291 S N 0.185 115.836 115.700 -0.081 0.000 2.348 291 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 291 S C 1.985 176.620 174.600 0.058 0.000 1.033 291 S CA 1.105 59.357 58.200 0.087 0.000 1.010 291 S CB -0.746 62.515 63.200 0.101 0.000 0.891 291 S HN 0.623 nan 8.310 nan 0.000 0.442 292 A N 1.260 124.126 122.820 0.076 0.000 1.933 292 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 292 A C 2.307 179.983 177.584 0.154 0.000 1.175 292 A CA 1.968 54.130 52.037 0.209 0.000 0.628 292 A CB -1.275 17.839 19.000 0.189 0.000 0.814 292 A HN 0.472 nan 8.150 nan 0.000 0.444 293 T N 0.265 114.853 114.554 0.056 0.000 2.674 293 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 293 T C 1.564 176.267 174.700 0.004 0.000 1.039 293 T CA 1.594 63.712 62.100 0.030 0.000 1.150 293 T CB -0.453 68.408 68.868 -0.012 0.000 0.864 293 T HN 0.472 nan 8.240 nan 0.000 0.427 294 D N 1.082 121.479 120.400 -0.005 0.000 2.116 294 D HA -0.057 4.583 4.640 -0.000 0.000 0.193 294 D C 2.027 178.266 176.300 -0.102 0.000 0.998 294 D CA 1.019 55.011 54.000 -0.014 0.000 0.836 294 D CB -0.326 40.500 40.800 0.043 0.000 0.951 294 D HN 0.332 nan 8.370 nan 0.000 0.449 295 L N -1.553 119.544 121.223 -0.211 0.000 2.307 295 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 295 L C 1.160 177.592 176.870 -0.730 0.000 1.099 295 L CA 0.665 55.184 54.840 -0.536 0.000 0.816 295 L CB 0.057 41.546 42.059 -0.950 0.000 0.952 295 L HN 0.048 nan 8.230 nan 0.000 0.455 296 Y N -0.770 119.546 120.300 0.028 0.000 2.610 296 Y HA 0.489 5.039 4.550 -0.000 0.000 0.254 296 Y C 0.900 176.808 175.900 0.013 0.000 1.110 296 Y CA -0.257 57.856 58.100 0.021 0.000 1.238 296 Y CB 0.732 39.205 38.460 0.021 0.000 1.322 296 Y HN 0.019 nan 8.280 nan 0.000 0.547 297 G N 0.580 109.452 108.800 0.121 0.000 2.907 297 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G C 0.696 175.640 174.900 0.073 0.000 1.115 297 G CA -0.153 44.994 45.100 0.079 0.000 0.760 297 G HN 0.427 nan 8.290 nan 0.000 0.620 298 S N -0.464 115.259 115.700 0.039 0.000 2.440 298 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 298 S C 1.979 176.595 174.600 0.026 0.000 1.010 298 S CA 2.434 60.650 58.200 0.026 0.000 0.972 298 S CB -0.262 62.943 63.200 0.007 0.000 0.774 298 S HN 2.274 nan 8.310 nan 0.000 0.501 299 T N -0.054 114.518 114.554 0.029 0.000 3.176 299 T HA 0.367 4.717 4.350 -0.000 0.000 0.263 299 T C 0.507 175.223 174.700 0.027 0.000 1.021 299 T CA -0.072 62.041 62.100 0.022 0.000 0.905 299 T CB -0.280 68.599 68.868 0.017 0.000 1.057 299 T HN 0.476 nan 8.240 nan 0.000 0.558 300 S N 0.813 116.540 115.700 0.045 0.000 2.593 300 S HA 0.212 4.681 4.470 -0.000 0.000 0.269 300 S C 1.237 175.842 174.600 0.008 0.000 1.334 300 S CA -0.577 57.646 58.200 0.039 0.000 1.015 300 S CB 1.443 64.693 63.200 0.083 0.000 0.912 300 S HN 0.258 nan 8.310 nan 0.000 0.541 301 Q N 0.643 120.431 119.800 -0.021 0.000 2.224 301 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 301 Q C 1.531 177.500 176.000 -0.051 0.000 0.970 301 Q CA 1.815 57.597 55.803 -0.035 0.000 0.865 301 Q CB -0.469 28.236 28.738 -0.056 0.000 0.922 301 Q HN 0.848 nan 8.270 nan 0.000 0.445 302 E N -0.789 119.357 120.200 -0.091 0.000 2.051 302 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 302 E C 1.936 178.535 176.600 -0.003 0.000 0.991 302 E CA 1.470 57.800 56.400 -0.117 0.000 0.799 302 E CB -0.293 29.212 29.700 -0.326 0.000 0.748 302 E HN 0.186 nan 8.360 nan 0.000 0.449 303 V N 0.785 120.721 119.914 0.036 0.000 2.407 303 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 303 V C 2.154 178.266 176.094 0.030 0.000 1.055 303 V CA 1.766 64.095 62.300 0.048 0.000 1.049 303 V CB -0.742 31.109 31.823 0.047 0.000 0.662 303 V HN 0.364 nan 8.190 nan 0.000 0.455 304 A N -0.590 122.240 122.820 0.016 0.000 1.902 304 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 304 A C 2.480 180.076 177.584 0.020 0.000 1.181 304 A CA 2.251 54.297 52.037 0.015 0.000 0.623 304 A CB -0.629 18.373 19.000 0.004 0.000 0.818 304 A HN 0.514 nan 8.150 nan 0.000 0.443 305 S N -0.509 115.196 115.700 0.008 0.000 2.383 305 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 305 S C 1.869 176.496 174.600 0.046 0.000 1.026 305 S CA 1.246 59.450 58.200 0.007 0.000 0.981 305 S CB -0.382 62.804 63.200 -0.024 0.000 0.818 305 S HN 0.335 nan 8.310 nan 0.000 0.472 306 V N 1.909 121.869 119.914 0.077 0.000 2.343 306 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 306 V C 2.295 178.524 176.094 0.226 0.000 1.051 306 V CA 1.695 64.095 62.300 0.167 0.000 1.036 306 V CB -0.519 31.395 31.823 0.150 0.000 0.654 306 V HN 0.409 nan 8.190 nan 0.000 0.451 307 K N -0.770 119.708 120.400 0.130 0.000 2.026 307 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 307 K C 2.395 179.075 176.600 0.133 0.000 1.048 307 K CA 1.315 57.674 56.287 0.121 0.000 0.929 307 K CB -0.221 32.312 32.500 0.054 0.000 0.713 307 K HN 0.350 nan 8.250 nan 0.000 0.439 308 Q N 0.043 119.897 119.800 0.089 0.000 2.096 308 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 308 Q C 2.176 178.221 176.000 0.075 0.000 0.982 308 Q CA 1.764 57.610 55.803 0.072 0.000 0.850 308 Q CB -0.318 28.444 28.738 0.040 0.000 0.901 308 Q HN 0.342 nan 8.270 nan 0.000 0.422 309 A N -0.220 122.628 122.820 0.047 0.000 1.902 309 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 309 A C 1.934 179.465 177.584 -0.087 0.000 1.181 309 A CA 1.189 53.196 52.037 -0.049 0.000 0.623 309 A CB -0.817 18.107 19.000 -0.126 0.000 0.818 309 A HN 0.297 nan 8.150 nan 0.000 0.443 310 F N 0.397 120.357 119.950 0.017 0.000 2.206 310 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 310 F C 2.038 177.839 175.800 0.002 0.000 1.090 310 F CA 1.444 59.443 58.000 -0.003 0.000 1.323 310 F CB -0.212 38.770 39.000 -0.030 0.000 1.028 310 F HN 0.180 nan 8.300 nan 0.000 0.492 311 D N 0.153 120.662 120.400 0.183 0.000 2.144 311 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 311 D C 2.326 178.705 176.300 0.131 0.000 0.984 311 D CA 1.337 55.412 54.000 0.125 0.000 0.834 311 D CB -0.525 40.336 40.800 0.102 0.000 0.955 311 D HN 0.224 nan 8.370 nan 0.000 0.465 312 A N 0.450 123.357 122.820 0.145 0.000 2.019 312 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 312 A C 2.123 179.897 177.584 0.317 0.000 1.164 312 A CA 1.578 53.756 52.037 0.235 0.000 0.644 312 A CB -0.360 18.790 19.000 0.250 0.000 0.805 312 A HN 0.256 nan 8.150 nan 0.000 0.449 313 V N -4.333 115.665 119.914 0.139 0.000 3.542 313 V HA 0.562 4.682 4.120 -0.000 0.000 0.296 313 V C 1.157 177.028 176.094 -0.371 0.000 1.364 313 V CA 0.528 62.834 62.300 0.011 0.000 1.118 313 V CB -0.793 31.037 31.823 0.012 0.000 0.972 313 V HN 1.431 nan 8.190 nan 0.000 0.430 314 G N 0.143 108.812 108.800 -0.218 0.000 2.137 314 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.237 314 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.237 314 G C -0.043 174.783 174.900 -0.122 0.000 1.002 314 G CA 0.074 45.024 45.100 -0.249 0.000 0.702 314 G HN 0.880 nan 8.290 nan 0.000 0.515 315 V N 0.395 120.283 119.914 -0.045 0.000 2.350 315 V HA 0.611 4.731 4.120 -0.000 0.000 0.276 315 V C 0.509 176.581 176.094 -0.036 0.000 1.028 315 V CA -0.364 61.885 62.300 -0.085 0.000 0.860 315 V CB 1.468 33.362 31.823 0.118 0.000 0.990 315 V HN 0.334 nan 8.190 nan 0.000 0.453 316 K N 0.000 120.331 120.400 -0.116 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 316 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543