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 3fxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM 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 0.000 176.102 176.117 -0.025 0.000 1.063 1 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 1 I CB 0.000 37.801 38.000 -0.332 0.000 1.214 2 T N 3.648 118.184 114.554 -0.030 0.000 2.869 2 T HA 0.712 5.067 4.350 0.009 0.000 0.295 2 T C 0.094 174.790 174.700 -0.007 0.000 0.987 2 T CA 0.466 62.563 62.100 -0.003 0.000 1.109 2 T CB 1.225 70.092 68.868 -0.002 0.000 0.932 2 T HN 0.908 nan 8.240 nan 0.000 0.518 3 G N 1.273 110.085 108.800 0.019 0.000 2.348 3 G HA2 0.492 4.458 3.960 0.009 0.000 0.296 3 G HA3 0.492 4.458 3.960 0.009 0.000 0.296 3 G C -1.167 173.775 174.900 0.069 0.000 1.258 3 G CA -0.516 44.605 45.100 0.036 0.000 0.868 3 G HN 0.704 nan 8.290 nan 0.000 0.488 4 T N 0.043 114.667 114.554 0.117 0.000 2.856 4 T HA 0.616 4.972 4.350 0.009 0.000 0.283 4 T C 0.156 174.939 174.700 0.138 0.000 1.008 4 T CA -0.122 62.049 62.100 0.117 0.000 0.997 4 T CB 1.021 69.964 68.868 0.126 0.000 0.992 4 T HN 0.632 nan 8.240 nan 0.000 0.454 5 S N 3.162 118.920 115.700 0.097 0.000 2.531 5 S HA 0.485 4.961 4.470 0.009 0.000 0.279 5 S C 0.478 175.148 174.600 0.116 0.000 1.305 5 S CA -0.541 57.714 58.200 0.092 0.000 1.058 5 S CB 0.471 63.699 63.200 0.047 0.000 0.899 5 S HN 0.914 nan 8.310 nan 0.000 0.493 6 T N -0.982 113.662 114.554 0.149 0.000 2.804 6 T HA 0.725 5.081 4.350 0.009 0.000 0.290 6 T C -0.883 173.890 174.700 0.121 0.000 1.099 6 T CA -0.833 61.364 62.100 0.162 0.000 1.011 6 T CB 1.077 70.120 68.868 0.293 0.000 1.291 6 T HN 0.260 nan 8.240 nan 0.000 0.523 7 V N 0.918 120.888 119.914 0.093 0.000 2.443 7 V HA 0.723 4.848 4.120 0.009 0.000 0.293 7 V C 0.745 176.868 176.094 0.048 0.000 1.021 7 V CA -0.486 61.850 62.300 0.060 0.000 0.848 7 V CB 1.150 32.997 31.823 0.040 0.000 0.998 7 V HN 1.294 nan 8.190 nan 0.000 0.424 8 G N 2.495 111.329 108.800 0.056 0.000 2.522 8 G HA2 0.661 4.627 3.960 0.009 0.000 0.304 8 G HA3 0.661 4.627 3.960 0.009 0.000 0.304 8 G C -1.091 173.829 174.900 0.034 0.000 1.210 8 G CA -0.595 44.555 45.100 0.083 0.000 0.960 8 G HN 0.713 nan 8.290 nan 0.000 0.497 9 V N -0.618 119.327 119.914 0.053 0.000 2.925 9 V HA 0.960 5.086 4.120 0.009 0.000 0.311 9 V C 0.189 176.079 176.094 -0.340 0.000 1.104 9 V CA 0.601 62.868 62.300 -0.056 0.000 0.954 9 V CB 1.765 33.635 31.823 0.078 0.000 1.022 9 V HN 1.574 nan 8.190 nan 0.000 0.427 10 G N 4.988 113.438 108.800 -0.583 0.000 2.554 10 G HA2 0.578 4.544 3.960 0.009 0.000 0.306 10 G HA3 0.578 4.544 3.960 0.009 0.000 0.306 10 G C -1.760 172.755 174.900 -0.642 0.000 1.320 10 G CA -0.948 43.520 45.100 -1.055 0.000 0.800 10 G HN 0.725 nan 8.290 nan 0.000 0.481 11 R N -0.569 119.686 120.500 -0.409 0.000 2.599 11 R HA 0.590 4.936 4.340 0.009 0.000 0.295 11 R C 0.430 176.640 176.300 -0.151 0.000 0.963 11 R CA -0.361 55.662 56.100 -0.128 0.000 0.883 11 R CB 2.098 32.460 30.300 0.104 0.000 1.171 11 R HN 0.749 nan 8.270 nan 0.000 0.450 12 G N 0.378 109.077 108.800 -0.167 0.000 2.510 12 G HA2 0.173 4.138 3.960 0.009 0.000 0.280 12 G HA3 0.173 4.138 3.960 0.009 0.000 0.280 12 G C 0.964 175.820 174.900 -0.074 0.000 1.386 12 G CA -0.574 44.425 45.100 -0.168 0.000 1.047 12 G HN 0.323 nan 8.290 nan 0.000 0.527 13 V N -0.182 119.699 119.914 -0.055 0.000 2.407 13 V HA -0.091 4.034 4.120 0.009 0.000 0.248 13 V C 2.460 178.567 176.094 0.021 0.000 1.055 13 V CA 1.341 63.637 62.300 -0.005 0.000 1.049 13 V CB -0.496 31.332 31.823 0.008 0.000 0.662 13 V HN 0.424 nan 8.190 nan 0.000 0.455 14 L N -0.012 121.223 121.223 0.020 0.000 2.611 14 L HA 0.331 4.677 4.340 0.009 0.000 0.229 14 L C 1.623 178.504 176.870 0.019 0.000 1.137 14 L CA 0.774 55.631 54.840 0.027 0.000 0.901 14 L CB -0.162 41.917 42.059 0.034 0.000 1.098 14 L HN 0.540 nan 8.230 nan 0.000 0.456 15 G N 0.426 109.235 108.800 0.014 0.000 2.157 15 G HA2 -0.240 3.725 3.960 0.009 0.000 0.248 15 G HA3 -0.240 3.725 3.960 0.009 0.000 0.248 15 G C -0.100 174.811 174.900 0.018 0.000 0.979 15 G CA 0.187 45.303 45.100 0.027 0.000 0.650 15 G HN 0.507 nan 8.290 nan 0.000 0.529 16 D N 0.299 120.690 120.400 -0.015 0.000 2.304 16 D HA 0.419 5.064 4.640 0.009 0.000 0.250 16 D C 0.281 176.542 176.300 -0.065 0.000 1.107 16 D CA -0.363 53.614 54.000 -0.037 0.000 0.885 16 D CB 1.125 41.888 40.800 -0.061 0.000 1.192 16 D HN 0.450 nan 8.370 nan 0.000 0.436 17 Q N 1.219 121.001 119.800 -0.030 0.000 2.288 17 Q HA 0.264 4.610 4.340 0.009 0.000 0.254 17 Q C -0.618 175.302 176.000 -0.134 0.000 0.932 17 Q CA -0.540 55.248 55.803 -0.024 0.000 0.902 17 Q CB 0.676 29.470 28.738 0.093 0.000 1.203 17 Q HN 0.574 nan 8.270 nan 0.000 0.415 18 K N 2.144 122.414 120.400 -0.216 0.000 2.532 18 K HA 0.469 4.794 4.320 0.009 0.000 0.265 18 K C -1.117 175.376 176.600 -0.178 0.000 0.948 18 K CA -1.070 55.042 56.287 -0.291 0.000 0.842 18 K CB 1.071 33.138 32.500 -0.722 0.000 1.392 18 K HN 0.394 nan 8.250 nan 0.000 0.436 19 N N 1.903 120.570 118.700 -0.055 0.000 2.524 19 N HA 0.401 5.146 4.740 0.009 0.000 0.283 19 N C -0.241 175.301 175.510 0.053 0.000 1.142 19 N CA -0.396 52.655 53.050 0.001 0.000 0.984 19 N CB 0.834 39.346 38.487 0.042 0.000 1.155 19 N HN 0.590 nan 8.380 nan 0.000 0.467 20 I N -1.605 118.962 120.570 -0.006 0.000 2.647 20 I HA 0.456 4.632 4.170 0.009 0.000 0.295 20 I C -0.736 175.389 176.117 0.014 0.000 1.078 20 I CA -0.920 60.386 61.300 0.010 0.000 1.048 20 I CB 1.546 39.465 38.000 -0.135 0.000 1.239 20 I HN 0.219 nan 8.210 nan 0.000 0.421 21 N N 3.452 122.179 118.700 0.045 0.000 2.442 21 N HA 0.463 5.208 4.740 0.009 0.000 0.265 21 N C 0.007 175.585 175.510 0.114 0.000 1.138 21 N CA 0.097 53.176 53.050 0.049 0.000 0.956 21 N CB 1.103 39.577 38.487 -0.021 0.000 1.067 21 N HN 0.823 nan 8.380 nan 0.000 0.474 22 T N -1.463 113.157 114.554 0.111 0.000 2.858 22 T HA 0.606 4.962 4.350 0.009 0.000 0.285 22 T C -0.390 174.430 174.700 0.199 0.000 1.052 22 T CA -0.822 61.373 62.100 0.159 0.000 1.009 22 T CB 1.696 70.710 68.868 0.242 0.000 1.241 22 T HN 0.164 nan 8.240 nan 0.000 0.542 23 T N 1.388 116.098 114.554 0.260 0.000 2.879 23 T HA 0.466 4.822 4.350 0.009 0.000 0.290 23 T C -1.886 173.001 174.700 0.312 0.000 0.993 23 T CA -0.466 61.778 62.100 0.239 0.000 0.975 23 T CB 0.850 69.807 68.868 0.149 0.000 0.981 23 T HN 0.631 nan 8.240 nan 0.000 0.439 24 Y N 2.615 122.979 120.300 0.107 0.000 2.328 24 Y HA 0.600 5.156 4.550 0.009 0.000 0.337 24 Y C 0.018 175.909 175.900 -0.014 0.000 1.008 24 Y CA -0.472 57.579 58.100 -0.082 0.000 1.129 24 Y CB 1.152 39.475 38.460 -0.228 0.000 1.185 24 Y HN 0.578 nan 8.280 nan 0.000 0.476 25 S N 4.741 120.000 115.700 -0.734 0.000 2.357 25 S HA 0.341 4.816 4.470 0.009 0.000 0.209 25 S C -0.006 174.271 174.600 -0.539 0.000 0.981 25 S CA 0.267 58.114 58.200 -0.589 0.000 1.106 25 S CB -0.180 62.924 63.200 -0.160 0.000 1.266 25 S HN 1.041 nan 8.310 nan 0.000 0.410 26 T N 2.393 116.409 114.554 -0.898 0.000 12.892 26 T HA -0.260 4.095 4.350 0.009 0.000 0.418 26 T C 0.031 174.346 174.700 -0.641 0.000 1.450 26 T CA 2.221 63.986 62.100 -0.557 0.000 2.382 26 T CB -1.707 67.016 68.868 -0.241 0.000 2.816 26 T HN 0.720 nan 8.240 nan 0.000 0.702 27 Y N -0.353 119.708 120.300 -0.398 0.000 2.568 27 Y HA 0.604 5.160 4.550 0.009 0.000 0.327 27 Y C -0.027 175.604 175.900 -0.448 0.000 1.163 27 Y CA -1.113 56.764 58.100 -0.372 0.000 1.219 27 Y CB 0.753 38.883 38.460 -0.550 0.000 1.308 27 Y HN 0.224 nan 8.280 nan 0.000 0.503 28 Y N 0.874 121.235 120.300 0.102 0.000 2.367 28 Y HA 0.305 4.861 4.550 0.009 0.000 0.342 28 Y C -0.936 174.995 175.900 0.052 0.000 0.979 28 Y CA -0.662 57.553 58.100 0.192 0.000 1.161 28 Y CB 0.089 38.714 38.460 0.275 0.000 1.155 28 Y HN 0.383 nan 8.280 nan 0.000 0.503 29 Y N 2.382 122.871 120.300 0.315 0.000 2.387 29 Y HA 0.358 4.913 4.550 0.009 0.000 0.330 29 Y C 0.106 176.077 175.900 0.118 0.000 1.133 29 Y CA -1.086 57.145 58.100 0.219 0.000 1.152 29 Y CB 1.053 39.578 38.460 0.108 0.000 1.215 29 Y HN 0.406 nan 8.280 nan 0.000 0.466 30 L N 3.680 124.991 121.223 0.147 0.000 2.382 30 L HA 0.131 4.476 4.340 0.009 0.000 0.259 30 L C -0.239 176.541 176.870 -0.150 0.000 1.291 30 L CA 0.387 55.009 54.840 -0.362 0.000 1.176 30 L CB -0.464 41.177 42.059 -0.697 0.000 1.373 30 L HN 0.562 nan 8.230 nan 0.000 0.426 31 Q N 1.998 121.789 119.800 -0.015 0.000 2.294 31 Q HA 0.170 4.516 4.340 0.009 0.000 0.264 31 Q C -1.351 174.592 176.000 -0.095 0.000 0.992 31 Q CA -0.727 54.991 55.803 -0.143 0.000 0.747 31 Q CB 1.977 30.612 28.738 -0.171 0.000 1.262 31 Q HN 0.307 nan 8.270 nan 0.000 0.452 32 D N 3.074 123.381 120.400 -0.155 0.000 2.380 32 D HA 0.165 4.811 4.640 0.009 0.000 0.230 32 D C -0.089 176.060 176.300 -0.253 0.000 1.154 32 D CA -0.196 53.704 54.000 -0.167 0.000 0.859 32 D CB 0.888 41.511 40.800 -0.295 0.000 1.045 32 D HN 0.547 nan 8.370 nan 0.000 0.495 33 N N 2.007 120.607 118.700 -0.165 0.000 2.336 33 N HA -0.060 4.686 4.740 0.009 0.000 0.189 33 N C 1.277 176.709 175.510 -0.130 0.000 1.113 33 N CA 0.320 53.283 53.050 -0.146 0.000 0.858 33 N CB 0.481 38.923 38.487 -0.074 0.000 0.970 33 N HN 0.550 nan 8.380 nan 0.000 0.471 34 T N -2.269 112.196 114.554 -0.149 0.000 3.081 34 T HA 0.181 4.537 4.350 0.009 0.000 0.255 34 T C 0.828 175.412 174.700 -0.194 0.000 1.113 34 T CA 0.129 62.151 62.100 -0.129 0.000 1.082 34 T CB 0.319 69.126 68.868 -0.101 0.000 0.939 34 T HN -0.043 nan 8.240 nan 0.000 0.506 35 R N 0.932 121.234 120.500 -0.330 0.000 2.337 35 R HA 0.559 4.905 4.340 0.009 0.000 0.319 35 R C 1.178 177.140 176.300 -0.563 0.000 0.954 35 R CA -0.001 55.712 56.100 -0.644 0.000 0.840 35 R CB 1.302 30.990 30.300 -1.021 0.000 1.164 35 R HN 0.369 nan 8.270 nan 0.000 0.472 36 G N 2.865 111.479 108.800 -0.309 0.000 2.614 36 G HA2 -0.394 3.571 3.960 0.009 0.000 0.303 36 G HA3 -0.394 3.571 3.960 0.009 0.000 0.303 36 G C 0.267 175.130 174.900 -0.062 0.000 1.270 36 G CA 0.222 45.273 45.100 -0.081 0.000 0.988 36 G HN 0.641 nan 8.290 nan 0.000 0.551 37 N N 3.189 121.885 118.700 -0.007 0.000 2.322 37 N HA 0.422 5.167 4.740 0.009 0.000 0.216 37 N C 0.836 176.429 175.510 0.138 0.000 1.144 37 N CA 1.436 54.520 53.050 0.057 0.000 0.830 37 N CB 0.165 38.698 38.487 0.077 0.000 1.034 37 N HN 1.823 nan 8.380 nan 0.000 0.484 38 G N 0.588 109.380 108.800 -0.014 0.000 2.640 38 G HA2 -0.098 3.868 3.960 0.009 0.000 0.686 38 G HA3 -0.098 3.868 3.960 0.009 0.000 0.686 38 G C -1.136 173.689 174.900 -0.124 0.000 1.229 38 G CA -0.930 44.071 45.100 -0.165 0.000 0.796 38 G HN 0.113 nan 8.290 nan 0.000 0.654 39 I N 0.991 121.344 120.570 -0.361 0.000 2.406 39 I HA 0.604 4.779 4.170 0.009 0.000 0.290 39 I C -0.637 175.365 176.117 -0.192 0.000 0.999 39 I CA -0.695 60.514 61.300 -0.151 0.000 1.124 39 I CB 1.445 39.289 38.000 -0.260 0.000 1.289 39 I HN 0.321 nan 8.210 nan 0.000 0.441 40 F N 3.247 123.315 119.950 0.196 0.000 2.518 40 F HA 0.488 5.020 4.527 0.010 0.000 0.323 40 F C 0.160 176.095 175.800 0.224 0.000 1.129 40 F CA -0.653 57.454 58.000 0.179 0.000 0.920 40 F CB 2.183 41.277 39.000 0.157 0.000 1.160 40 F HN 0.207 nan 8.300 nan 0.000 0.440 41 T N 2.722 117.417 114.554 0.235 0.000 2.824 41 T HA 0.594 4.949 4.350 0.009 0.000 0.282 41 T C -1.287 173.501 174.700 0.148 0.000 0.993 41 T CA -0.671 61.579 62.100 0.250 0.000 0.967 41 T CB 0.886 69.836 68.868 0.138 0.000 0.960 41 T HN 0.259 nan 8.240 nan 0.000 0.441 42 Y N 0.662 121.153 120.300 0.318 0.000 2.562 42 Y HA 0.513 5.068 4.550 0.009 0.000 0.343 42 Y C 0.069 176.219 175.900 0.417 0.000 1.025 42 Y CA -1.415 56.886 58.100 0.334 0.000 1.082 42 Y CB 1.253 39.836 38.460 0.206 0.000 1.264 42 Y HN 0.464 nan 8.280 nan 0.000 0.478 43 D N 0.809 121.508 120.400 0.499 0.000 2.373 43 D HA 0.438 5.084 4.640 0.009 0.000 0.227 43 D C 0.188 176.628 176.300 0.232 0.000 1.091 43 D CA -0.125 54.084 54.000 0.348 0.000 0.840 43 D CB 1.620 42.383 40.800 -0.063 0.000 1.060 43 D HN 0.684 nan 8.370 nan 0.000 0.502 44 A N 3.995 126.959 122.820 0.240 0.000 2.251 44 A HA 0.044 4.369 4.320 0.009 0.000 0.209 44 A C 0.857 178.493 177.584 0.087 0.000 1.187 44 A CA 0.087 52.222 52.037 0.163 0.000 0.823 44 A CB -0.368 18.760 19.000 0.213 0.000 0.846 44 A HN 0.742 nan 8.150 nan 0.000 0.486 45 K N -2.085 118.335 120.400 0.034 0.000 3.035 45 K HA -0.290 4.036 4.320 0.009 0.000 0.262 45 K C -0.438 176.103 176.600 -0.097 0.000 1.024 45 K CA 0.715 56.925 56.287 -0.129 0.000 0.748 45 K CB -2.357 30.099 32.500 -0.073 0.000 1.247 45 K HN 0.578 nan 8.250 nan 0.000 0.482 46 Y N -3.291 117.090 120.300 0.136 0.000 4.881 46 Y HA -0.351 4.204 4.550 0.009 0.000 0.241 46 Y C 0.757 176.639 175.900 -0.031 0.000 0.985 46 Y CA 1.504 59.646 58.100 0.070 0.000 1.976 46 Y CB -1.965 36.535 38.460 0.065 0.000 1.528 46 Y HN 0.386 nan 8.280 nan 0.000 0.581 47 R N -0.613 119.919 120.500 0.054 0.000 2.981 47 R HA 0.702 5.048 4.340 0.009 0.000 0.228 47 R C 1.235 177.410 176.300 -0.208 0.000 1.421 47 R CA 0.113 56.182 56.100 -0.052 0.000 1.073 47 R CB 0.512 30.808 30.300 -0.007 0.000 1.568 47 R HN 0.142 nan 8.270 nan 0.000 0.514 48 T N -2.896 111.543 114.554 -0.192 0.000 3.091 48 T HA 0.129 4.485 4.350 0.009 0.000 0.277 48 T C 0.220 174.942 174.700 0.038 0.000 0.996 48 T CA -0.340 61.619 62.100 -0.234 0.000 0.897 48 T CB 0.296 69.002 68.868 -0.269 0.000 1.109 48 T HN 0.292 nan 8.240 nan 0.000 0.534 49 T N 3.244 117.809 114.554 0.019 0.000 2.794 49 T HA 0.569 4.925 4.350 0.009 0.000 0.296 49 T C -0.318 174.406 174.700 0.039 0.000 0.949 49 T CA -0.225 61.892 62.100 0.029 0.000 1.101 49 T CB 0.564 69.437 68.868 0.008 0.000 0.905 49 T HN 0.294 nan 8.240 nan 0.000 0.516 50 L N 5.477 126.707 121.223 0.011 0.000 2.342 50 L HA 0.437 4.782 4.340 0.009 0.000 0.271 50 L C -0.966 175.831 176.870 -0.121 0.000 1.008 50 L CA -1.953 52.858 54.840 -0.047 0.000 0.818 50 L CB 2.165 44.181 42.059 -0.072 0.000 1.296 50 L HN 0.484 nan 8.230 nan 0.000 0.427 51 P HA 0.157 nan 4.420 nan 0.000 0.245 51 P C 0.588 177.820 177.300 -0.114 0.000 1.206 51 P CA 0.639 63.548 63.100 -0.319 0.000 0.781 51 P CB 0.865 32.041 31.700 -0.873 0.000 0.994 52 G N 0.932 109.722 108.800 -0.017 0.000 2.527 52 G HA2 -0.132 3.834 3.960 0.009 0.000 0.227 52 G HA3 -0.132 3.834 3.960 0.009 0.000 0.227 52 G C -0.513 174.516 174.900 0.214 0.000 1.291 52 G CA -0.115 45.043 45.100 0.097 0.000 0.904 52 G HN 0.598 nan 8.290 nan 0.000 0.577 53 S N -0.526 115.321 115.700 0.246 0.000 2.509 53 S HA 0.671 5.146 4.470 0.009 0.000 0.297 53 S C -0.082 174.691 174.600 0.288 0.000 1.118 53 S CA -0.253 58.093 58.200 0.243 0.000 1.074 53 S CB 2.056 65.301 63.200 0.074 0.000 1.038 53 S HN 1.803 nan 8.310 nan 0.000 0.498 54 L N 3.879 125.206 121.223 0.173 0.000 2.540 54 L HA 0.138 4.484 4.340 0.009 0.000 0.276 54 L C 0.092 177.062 176.870 0.168 0.000 1.212 54 L CA 0.004 54.767 54.840 -0.128 0.000 0.893 54 L CB -0.076 41.904 42.059 -0.131 0.000 1.138 54 L HN 0.865 nan 8.230 nan 0.000 0.491 55 W N 6.947 128.246 121.300 -0.001 0.000 2.381 55 W HA 0.435 5.101 4.660 0.010 0.000 0.321 55 W C -0.601 175.945 176.519 0.045 0.000 1.407 55 W CA -0.349 57.029 57.345 0.056 0.000 1.274 55 W CB 0.638 30.115 29.460 0.028 0.000 1.310 55 W HN 0.735 nan 8.180 nan 0.000 0.551 56 A N 5.846 128.569 122.820 -0.161 0.000 2.331 56 A HA 0.424 4.749 4.320 0.009 0.000 0.320 56 A C -1.107 176.349 177.584 -0.213 0.000 1.138 56 A CA -0.549 51.227 52.037 -0.435 0.000 0.790 56 A CB 1.417 19.921 19.000 -0.826 0.000 1.206 56 A HN 0.608 nan 8.150 nan 0.000 0.470 57 D N 1.924 122.337 120.400 0.022 0.000 2.879 57 D HA 0.502 5.148 4.640 0.009 0.000 0.236 57 D C 0.671 177.124 176.300 0.255 0.000 1.171 57 D CA 0.104 54.153 54.000 0.082 0.000 0.868 57 D CB 2.379 43.091 40.800 -0.146 0.000 1.598 57 D HN 0.430 nan 8.370 nan 0.000 0.497 58 A N 2.962 125.914 122.820 0.220 0.000 2.014 58 A HA -0.086 4.240 4.320 0.009 0.000 0.218 58 A C 1.089 178.824 177.584 0.253 0.000 1.163 58 A CA 1.519 53.701 52.037 0.242 0.000 0.652 58 A CB 0.013 19.093 19.000 0.133 0.000 0.808 58 A HN 0.639 nan 8.150 nan 0.000 0.449 59 D N -4.002 116.439 120.400 0.068 0.000 2.527 59 D HA 0.078 4.724 4.640 0.009 0.000 0.224 59 D C 0.346 176.391 176.300 -0.424 0.000 1.217 59 D CA 0.152 54.110 54.000 -0.070 0.000 0.819 59 D CB -0.600 40.164 40.800 -0.060 0.000 1.061 59 D HN 0.108 nan 8.370 nan 0.000 0.515 60 N N 0.190 118.560 118.700 -0.551 0.000 2.850 60 N HA -0.169 4.576 4.740 0.009 0.000 0.249 60 N C -1.111 174.227 175.510 -0.288 0.000 1.060 60 N CA 0.763 53.484 53.050 -0.548 0.000 0.825 60 N CB -0.779 37.072 38.487 -1.061 0.000 1.132 60 N HN 0.413 nan 8.380 nan 0.000 0.564 61 Q N -0.315 119.240 119.800 -0.409 0.000 2.316 61 Q HA 0.386 4.732 4.340 0.009 0.000 0.264 61 Q C -0.571 175.192 176.000 -0.395 0.000 0.987 61 Q CA -0.220 55.481 55.803 -0.170 0.000 0.852 61 Q CB 0.740 29.541 28.738 0.105 0.000 1.287 61 Q HN 0.256 nan 8.270 nan 0.000 0.448 62 F N 1.766 121.508 119.950 -0.348 0.000 2.530 62 F HA 0.311 4.844 4.527 0.010 0.000 0.318 62 F C 0.198 175.753 175.800 -0.408 0.000 1.356 62 F CA -0.327 57.504 58.000 -0.282 0.000 1.135 62 F CB 0.229 39.041 39.000 -0.312 0.000 1.315 62 F HN 0.472 nan 8.300 nan 0.000 0.549 63 F N 0.450 120.462 119.950 0.103 0.000 2.678 63 F HA 0.432 4.965 4.527 0.009 0.000 0.305 63 F C 1.478 177.329 175.800 0.086 0.000 1.090 63 F CA -0.444 57.601 58.000 0.075 0.000 1.272 63 F CB -0.177 38.845 39.000 0.037 0.000 1.060 63 F HN 0.164 nan 8.300 nan 0.000 0.576 64 A N 0.315 123.282 122.820 0.245 0.000 2.386 64 A HA 0.312 4.638 4.320 0.009 0.000 0.248 64 A C 1.628 179.351 177.584 0.232 0.000 1.082 64 A CA 0.410 52.583 52.037 0.226 0.000 0.789 64 A CB 0.170 19.309 19.000 0.232 0.000 1.025 64 A HN 0.359 nan 8.150 nan 0.000 0.490 65 S N 0.839 116.671 115.700 0.220 0.000 2.383 65 S HA -0.273 4.203 4.470 0.009 0.000 0.229 65 S C 1.692 176.468 174.600 0.294 0.000 1.030 65 S CA 1.907 60.237 58.200 0.217 0.000 1.002 65 S CB -0.791 62.526 63.200 0.196 0.000 0.829 65 S HN 0.843 nan 8.310 nan 0.000 0.467 66 Y N 2.816 123.260 120.300 0.240 0.000 2.333 66 Y HA -0.079 4.477 4.550 0.010 0.000 0.290 66 Y C 1.478 177.681 175.900 0.505 0.000 1.144 66 Y CA 1.687 59.999 58.100 0.354 0.000 1.228 66 Y CB -0.335 38.262 38.460 0.228 0.000 0.985 66 Y HN 0.241 nan 8.280 nan 0.000 0.542 67 D N -0.328 120.329 120.400 0.430 0.000 2.234 67 D HA -0.056 4.590 4.640 0.009 0.000 0.205 67 D C 2.267 178.509 176.300 -0.095 0.000 0.962 67 D CA 0.990 55.128 54.000 0.229 0.000 0.855 67 D CB -0.449 40.517 40.800 0.276 0.000 0.951 67 D HN 0.442 nan 8.370 nan 0.000 0.500 68 A N 1.897 124.703 122.820 -0.023 0.000 1.892 68 A HA -0.155 4.171 4.320 0.009 0.000 0.218 68 A C -0.171 177.282 177.584 -0.218 0.000 1.188 68 A CA 1.485 53.458 52.037 -0.107 0.000 0.631 68 A CB -1.540 17.447 19.000 -0.021 0.000 0.822 68 A HN 0.197 nan 8.150 nan 0.000 0.447 69 P HA -0.064 nan 4.420 nan 0.000 0.218 69 P C 1.626 178.667 177.300 -0.432 0.000 1.149 69 P CA 1.728 64.628 63.100 -0.335 0.000 0.817 69 P CB -0.075 31.368 31.700 -0.428 0.000 0.785 70 A N -0.594 121.877 122.820 -0.581 0.000 1.897 70 A HA -0.120 4.205 4.320 0.009 0.000 0.215 70 A C 2.312 179.544 177.584 -0.586 0.000 1.181 70 A CA 1.491 53.091 52.037 -0.729 0.000 0.620 70 A CB -1.661 16.390 19.000 -1.581 0.000 0.821 70 A HN -0.009 nan 8.150 nan 0.000 0.443 71 V N 0.765 120.342 119.914 -0.563 0.000 2.252 71 V HA -0.294 3.832 4.120 0.009 0.000 0.249 71 V C 2.217 178.092 176.094 -0.365 0.000 1.056 71 V CA 2.534 64.549 62.300 -0.473 0.000 1.022 71 V CB -0.750 30.822 31.823 -0.418 0.000 0.641 71 V HN 0.505 nan 8.190 nan 0.000 0.445 72 D N -0.256 119.921 120.400 -0.372 0.000 2.149 72 D HA -0.025 4.621 4.640 0.009 0.000 0.201 72 D C 2.215 178.349 176.300 -0.277 0.000 0.972 72 D CA 1.416 55.161 54.000 -0.425 0.000 0.835 72 D CB -0.313 40.330 40.800 -0.262 0.000 0.966 72 D HN 0.414 nan 8.370 nan 0.000 0.476 73 A N 0.252 122.903 122.820 -0.283 0.000 1.908 73 A HA -0.251 4.075 4.320 0.009 0.000 0.218 73 A C 2.048 179.627 177.584 -0.007 0.000 1.181 73 A CA 1.884 53.785 52.037 -0.226 0.000 0.627 73 A CB -0.817 18.013 19.000 -0.284 0.000 0.818 73 A HN 0.275 nan 8.150 nan 0.000 0.445 74 H N -2.501 116.470 119.070 -0.165 0.000 2.299 74 H HA -0.138 4.424 4.556 0.010 0.000 0.302 74 H C 1.881 177.151 175.328 -0.097 0.000 1.078 74 H CA 2.210 58.180 56.048 -0.130 0.000 1.323 74 H CB -0.426 29.190 29.762 -0.243 0.000 1.381 74 H HN 0.547 nan 8.280 nan 0.000 0.498 75 Y N -0.459 119.703 120.300 -0.230 0.000 2.200 75 Y HA -0.255 4.300 4.550 0.009 0.000 0.290 75 Y C 1.600 177.400 175.900 -0.167 0.000 1.137 75 Y CA 1.581 59.510 58.100 -0.284 0.000 1.163 75 Y CB -0.371 37.833 38.460 -0.427 0.000 0.988 75 Y HN 0.243 nan 8.280 nan 0.000 0.518 76 Y N -0.529 119.849 120.300 0.130 0.000 2.439 76 Y HA 0.028 4.584 4.550 0.009 0.000 0.292 76 Y C 2.481 178.411 175.900 0.050 0.000 1.130 76 Y CA 0.298 58.452 58.100 0.088 0.000 1.254 76 Y CB -1.238 37.278 38.460 0.093 0.000 1.000 76 Y HN 0.235 nan 8.280 nan 0.000 0.554 77 A N 0.169 123.091 122.820 0.171 0.000 1.902 77 A HA -0.116 4.210 4.320 0.009 0.000 0.217 77 A C 2.652 180.290 177.584 0.091 0.000 1.181 77 A CA 1.803 53.929 52.037 0.147 0.000 0.623 77 A CB -1.346 17.729 19.000 0.125 0.000 0.818 77 A HN 0.438 nan 8.150 nan 0.000 0.443 78 G N -0.634 108.126 108.800 -0.066 0.000 2.418 78 G HA2 -0.090 3.876 3.960 0.009 0.000 0.217 78 G HA3 -0.090 3.876 3.960 0.009 0.000 0.217 78 G C 1.490 176.400 174.900 0.017 0.000 1.158 78 G CA 1.180 46.220 45.100 -0.100 0.000 0.771 78 G HN 0.318 nan 8.290 nan 0.000 0.545 79 V N 1.080 120.994 119.914 -0.000 0.000 2.343 79 V HA -0.184 3.941 4.120 0.009 0.000 0.247 79 V C 3.147 179.370 176.094 0.216 0.000 1.051 79 V CA 2.335 64.716 62.300 0.136 0.000 1.036 79 V CB -0.893 31.058 31.823 0.212 0.000 0.654 79 V HN 0.386 nan 8.190 nan 0.000 0.451 80 T N -0.982 113.697 114.554 0.208 0.000 2.777 80 T HA -0.221 4.135 4.350 0.009 0.000 0.266 80 T C 1.720 176.599 174.700 0.299 0.000 1.040 80 T CA 1.920 64.160 62.100 0.234 0.000 1.141 80 T CB -0.393 68.625 68.868 0.250 0.000 0.868 80 T HN 0.573 nan 8.240 nan 0.000 0.444 81 Y N 2.481 122.874 120.300 0.154 0.000 2.081 81 Y HA -0.252 4.304 4.550 0.010 0.000 0.280 81 Y C 2.066 178.016 175.900 0.084 0.000 1.163 81 Y CA 1.805 59.972 58.100 0.111 0.000 1.135 81 Y CB -0.428 38.052 38.460 0.034 0.000 0.970 81 Y HN 0.123 nan 8.280 nan 0.000 0.498 82 D N -1.034 119.499 120.400 0.221 0.000 2.144 82 D HA -0.228 4.418 4.640 0.009 0.000 0.199 82 D C 1.909 178.153 176.300 -0.093 0.000 0.984 82 D CA 1.649 55.729 54.000 0.133 0.000 0.834 82 D CB -0.810 40.146 40.800 0.259 0.000 0.955 82 D HN 0.542 nan 8.370 nan 0.000 0.465 83 Y N 0.289 120.376 120.300 -0.354 0.000 2.114 83 Y HA -0.305 4.251 4.550 0.009 0.000 0.284 83 Y C 2.056 177.613 175.900 -0.572 0.000 1.143 83 Y CA 1.586 59.178 58.100 -0.847 0.000 1.135 83 Y CB -0.650 37.320 38.460 -0.817 0.000 0.980 83 Y HN -0.048 nan 8.280 nan 0.000 0.499 84 Y N 0.680 120.775 120.300 -0.343 0.000 2.242 84 Y HA -0.175 4.381 4.550 0.011 0.000 0.291 84 Y C 2.660 178.273 175.900 -0.478 0.000 1.137 84 Y CA 1.984 59.833 58.100 -0.419 0.000 1.181 84 Y CB -0.450 37.861 38.460 -0.249 0.000 0.989 84 Y HN 0.142 nan 8.280 nan 0.000 0.527 85 K N 0.044 120.237 120.400 -0.346 0.000 2.007 85 K HA -0.152 4.174 4.320 0.009 0.000 0.206 85 K C 1.656 178.089 176.600 -0.280 0.000 1.047 85 K CA 1.613 57.699 56.287 -0.334 0.000 0.937 85 K CB -0.061 32.201 32.500 -0.395 0.000 0.718 85 K HN 0.195 nan 8.250 nan 0.000 0.438 86 N N 0.156 118.688 118.700 -0.279 0.000 2.270 86 N HA -0.089 4.657 4.740 0.009 0.000 0.181 86 N C 1.668 176.975 175.510 -0.339 0.000 1.016 86 N CA 0.984 53.905 53.050 -0.215 0.000 0.870 86 N CB 0.135 38.579 38.487 -0.072 0.000 0.979 86 N HN 0.045 nan 8.380 nan 0.000 0.431 87 V N -0.043 119.495 119.914 -0.627 0.000 2.949 87 V HA 0.011 4.137 4.120 0.009 0.000 0.245 87 V C 0.991 176.496 176.094 -0.983 0.000 1.086 87 V CA 0.955 62.744 62.300 -0.851 0.000 1.097 87 V CB -0.150 30.873 31.823 -1.333 0.000 0.762 87 V HN 0.343 nan 8.190 nan 0.000 0.470 88 H N -0.881 117.825 119.070 -0.607 0.000 2.923 88 H HA 0.271 4.833 4.556 0.011 0.000 0.268 88 H C 0.777 175.856 175.328 -0.415 0.000 1.148 88 H CA 0.011 55.677 56.048 -0.635 0.000 1.146 88 H CB 0.317 29.370 29.762 -1.180 0.000 1.607 88 H HN 0.348 nan 8.280 nan 0.000 0.566 89 N N 1.629 120.189 118.700 -0.233 0.000 2.721 89 N HA -0.218 4.528 4.740 0.009 0.000 0.249 89 N C -0.118 175.318 175.510 -0.122 0.000 1.072 89 N CA 0.368 53.327 53.050 -0.151 0.000 0.710 89 N CB -0.865 37.565 38.487 -0.097 0.000 0.993 89 N HN 0.432 nan 8.380 nan 0.000 0.547 90 R N 0.619 121.029 120.500 -0.150 0.000 2.338 90 R HA 0.406 4.751 4.340 0.009 0.000 0.317 90 R C -0.297 175.876 176.300 -0.213 0.000 0.968 90 R CA -0.634 55.394 56.100 -0.120 0.000 0.849 90 R CB 0.570 30.837 30.300 -0.055 0.000 1.128 90 R HN 0.196 nan 8.270 nan 0.000 0.448 91 L N 4.464 125.571 121.223 -0.193 0.000 2.282 91 L HA 0.227 4.572 4.340 0.009 0.000 0.287 91 L C 0.531 177.278 176.870 -0.206 0.000 1.075 91 L CA -0.065 54.648 54.840 -0.211 0.000 0.839 91 L CB 0.874 42.881 42.059 -0.086 0.000 1.219 91 L HN 0.963 nan 8.230 nan 0.000 0.434 92 S N 1.948 117.487 115.700 -0.267 0.000 3.460 92 S HA -0.297 4.179 4.470 0.009 0.000 0.637 92 S C 0.852 175.256 174.600 -0.326 0.000 2.505 92 S CA 1.209 59.309 58.200 -0.167 0.000 2.686 92 S CB -0.395 62.735 63.200 -0.118 0.000 0.330 92 S HN 0.718 nan 8.310 nan 0.000 1.795 93 Y N 0.810 120.948 120.300 -0.271 0.000 2.457 93 Y HA 0.218 4.773 4.550 0.009 0.000 0.292 93 Y C 1.809 177.415 175.900 -0.490 0.000 1.125 93 Y CA 1.110 58.961 58.100 -0.416 0.000 1.254 93 Y CB -0.522 37.687 38.460 -0.419 0.000 1.012 93 Y HN 0.596 nan 8.280 nan 0.000 0.555 94 D N -0.461 119.442 120.400 -0.827 0.000 2.349 94 D HA 0.147 4.792 4.640 0.009 0.000 0.214 94 D C 1.829 177.881 176.300 -0.414 0.000 1.063 94 D CA 0.485 53.959 54.000 -0.877 0.000 0.847 94 D CB -0.078 40.007 40.800 -1.191 0.000 0.933 94 D HN 0.503 nan 8.370 nan 0.000 0.513 95 G N 1.063 109.670 108.800 -0.322 0.000 2.184 95 G HA2 -0.353 3.613 3.960 0.009 0.000 0.264 95 G HA3 -0.353 3.613 3.960 0.009 0.000 0.264 95 G C 0.560 175.365 174.900 -0.159 0.000 0.975 95 G CA 0.372 45.360 45.100 -0.187 0.000 0.642 95 G HN 0.533 nan 8.290 nan 0.000 0.536 96 N N 0.521 119.100 118.700 -0.202 0.000 2.517 96 N HA 0.207 4.953 4.740 0.009 0.000 0.285 96 N C 0.478 175.910 175.510 -0.129 0.000 1.528 96 N CA 0.243 53.212 53.050 -0.134 0.000 0.892 96 N CB -0.708 37.712 38.487 -0.110 0.000 1.356 96 N HN 0.424 nan 8.380 nan 0.000 0.495 97 N N -0.380 118.245 118.700 -0.125 0.000 2.735 97 N HA -0.219 4.526 4.740 0.009 0.000 0.248 97 N C -0.540 174.908 175.510 -0.104 0.000 1.083 97 N CA 0.377 53.401 53.050 -0.043 0.000 0.703 97 N CB -0.699 37.800 38.487 0.019 0.000 1.005 97 N HN 0.432 nan 8.380 nan 0.000 0.550 98 A N 0.312 122.960 122.820 -0.288 0.000 2.555 98 A HA 0.479 4.804 4.320 0.009 0.000 0.233 98 A C 1.004 178.531 177.584 -0.095 0.000 1.060 98 A CA 0.513 52.384 52.037 -0.276 0.000 0.759 98 A CB 0.300 18.924 19.000 -0.627 0.000 0.995 98 A HN 0.523 nan 8.150 nan 0.000 0.506 99 A N 1.889 124.760 122.820 0.085 0.000 2.462 99 A HA 0.479 4.805 4.320 0.009 0.000 0.243 99 A C 0.086 177.894 177.584 0.374 0.000 1.076 99 A CA 0.001 52.195 52.037 0.262 0.000 0.773 99 A CB -0.198 18.990 19.000 0.314 0.000 1.010 99 A HN 0.725 nan 8.150 nan 0.000 0.493 100 I N 2.852 123.673 120.570 0.418 0.000 2.312 100 I HA 0.295 4.471 4.170 0.009 0.000 0.290 100 I C 0.363 176.770 176.117 0.484 0.000 1.008 100 I CA -0.043 61.551 61.300 0.491 0.000 1.226 100 I CB 1.002 39.237 38.000 0.393 0.000 1.371 100 I HN 0.662 nan 8.210 nan 0.000 0.468 101 R N 4.431 125.198 120.500 0.444 0.000 2.514 101 R HA 0.696 5.042 4.340 0.009 0.000 0.301 101 R C -0.961 175.529 176.300 0.316 0.000 0.962 101 R CA -0.665 55.686 56.100 0.419 0.000 0.882 101 R CB 2.188 32.634 30.300 0.243 0.000 1.143 101 R HN 0.498 nan 8.270 nan 0.000 0.452 102 S N 0.612 116.550 115.700 0.396 0.000 2.547 102 S HA 0.436 4.912 4.470 0.009 0.000 0.281 102 S C -0.922 173.891 174.600 0.354 0.000 1.118 102 S CA -0.744 57.651 58.200 0.325 0.000 0.947 102 S CB 2.214 65.667 63.200 0.421 0.000 1.053 102 S HN 0.467 nan 8.310 nan 0.000 0.482 103 S N 1.703 117.525 115.700 0.203 0.000 2.482 103 S HA 0.775 5.251 4.470 0.009 0.000 0.303 103 S C -0.044 174.709 174.600 0.256 0.000 1.091 103 S CA -0.755 57.587 58.200 0.237 0.000 1.057 103 S CB 1.456 64.717 63.200 0.102 0.000 1.031 103 S HN 0.697 nan 8.310 nan 0.000 0.485 104 V N -0.093 119.977 119.914 0.260 0.000 3.158 104 V HA 0.663 4.789 4.120 0.009 0.000 0.315 104 V C -0.067 176.128 176.094 0.168 0.000 1.148 104 V CA -0.840 61.548 62.300 0.147 0.000 1.042 104 V CB 0.753 32.518 31.823 -0.096 0.000 1.101 104 V HN 0.993 nan 8.190 nan 0.000 0.448 105 H N -1.528 117.649 119.070 0.177 0.000 2.770 105 H HA -0.215 4.347 4.556 0.010 0.000 0.309 105 H C -0.503 174.958 175.328 0.221 0.000 1.206 105 H CA 1.176 57.318 56.048 0.156 0.000 1.147 105 H CB -1.659 28.045 29.762 -0.097 0.000 1.422 105 H HN 0.919 nan 8.280 nan 0.000 0.420 106 Y N 1.221 121.630 120.300 0.181 0.000 2.436 106 Y HA 0.301 4.857 4.550 0.010 0.000 0.336 106 Y C 1.160 177.121 175.900 0.102 0.000 1.049 106 Y CA 1.262 59.408 58.100 0.076 0.000 1.294 106 Y CB 0.569 38.986 38.460 -0.071 0.000 1.179 106 Y HN 0.531 nan 8.280 nan 0.000 0.520 107 S N 3.478 118.955 115.700 -0.373 0.000 3.307 107 S HA -0.265 4.210 4.470 0.009 0.000 0.634 107 S C -0.928 173.733 174.600 0.101 0.000 2.711 107 S CA 0.862 58.911 58.200 -0.251 0.000 2.940 107 S CB -0.625 62.298 63.200 -0.461 0.000 0.331 107 S HN 0.872 nan 8.310 nan 0.000 1.766 108 Q N 0.189 120.048 119.800 0.097 0.000 2.321 108 Q HA 0.511 4.856 4.340 0.009 0.000 0.270 108 Q C 0.581 176.670 176.000 0.147 0.000 1.032 108 Q CA -0.074 55.786 55.803 0.096 0.000 0.784 108 Q CB 1.576 30.312 28.738 -0.002 0.000 1.264 108 Q HN 1.725 nan 8.270 nan 0.000 0.448 109 G N 2.017 110.909 108.800 0.154 0.000 2.283 109 G HA2 -0.339 3.627 3.960 0.009 0.000 0.280 109 G HA3 -0.339 3.627 3.960 0.009 0.000 0.280 109 G C -0.560 174.474 174.900 0.223 0.000 1.029 109 G CA 0.424 45.621 45.100 0.162 0.000 0.840 109 G HN 0.642 nan 8.290 nan 0.000 0.505 110 Y N 1.064 121.462 120.300 0.163 0.000 2.486 110 Y HA 0.414 4.970 4.550 0.009 0.000 0.348 110 Y C 0.666 176.667 175.900 0.168 0.000 1.000 110 Y CA -0.995 57.218 58.100 0.188 0.000 1.253 110 Y CB 0.522 39.148 38.460 0.278 0.000 1.140 110 Y HN 0.134 nan 8.280 nan 0.000 0.526 111 N N 5.735 124.305 118.700 -0.216 0.000 3.091 111 N HA 0.049 4.795 4.740 0.009 0.000 0.301 111 N C -0.976 174.308 175.510 -0.377 0.000 1.325 111 N CA 0.121 53.124 53.050 -0.079 0.000 1.143 111 N CB -0.502 38.118 38.487 0.222 0.000 1.450 111 N HN 0.666 nan 8.380 nan 0.000 0.542 112 N N -0.407 118.051 118.700 -0.403 0.000 3.046 112 N HA 0.614 5.359 4.740 0.009 0.000 0.243 112 N C -2.041 173.521 175.510 0.086 0.000 1.452 112 N CA -0.572 52.318 53.050 -0.267 0.000 0.882 112 N CB 1.299 39.631 38.487 -0.259 0.000 1.425 112 N HN 0.046 nan 8.380 nan 0.000 0.517 113 A N 0.498 123.386 122.820 0.113 0.000 2.515 113 A HA 0.839 5.165 4.320 0.009 0.000 0.298 113 A C -1.771 175.922 177.584 0.181 0.000 1.059 113 A CA -0.511 51.569 52.037 0.073 0.000 0.698 113 A CB 0.597 19.600 19.000 0.005 0.000 1.289 113 A HN 0.821 nan 8.150 nan 0.000 0.404 114 F N -1.329 118.528 119.950 -0.154 0.000 2.703 114 F HA 0.660 5.193 4.527 0.009 0.000 0.308 114 F C -1.218 174.550 175.800 -0.053 0.000 1.126 114 F CA -1.421 56.554 58.000 -0.042 0.000 0.959 114 F CB 0.967 39.931 39.000 -0.061 0.000 1.297 114 F HN 0.792 nan 8.300 nan 0.000 0.441 115 W N 5.428 126.746 121.300 0.030 0.000 2.338 115 W HA 0.303 4.969 4.660 0.011 0.000 0.307 115 W C -0.458 176.075 176.519 0.024 0.000 1.167 115 W CA -0.483 56.821 57.345 -0.068 0.000 1.208 115 W CB 1.666 31.115 29.460 -0.018 0.000 1.228 115 W HN 0.863 nan 8.180 nan 0.000 0.499 116 N N 3.991 122.304 118.700 -0.645 0.000 2.235 116 N HA 0.133 4.879 4.740 0.009 0.000 0.209 116 N C 1.061 176.255 175.510 -0.527 0.000 1.122 116 N CA 0.481 53.325 53.050 -0.344 0.000 0.845 116 N CB 0.297 38.664 38.487 -0.201 0.000 1.004 116 N HN 0.779 nan 8.380 nan 0.000 0.499 117 G N -1.143 107.093 108.800 -0.939 0.000 2.232 117 G HA2 -0.263 3.702 3.960 0.009 0.000 0.226 117 G HA3 -0.263 3.702 3.960 0.009 0.000 0.226 117 G C 0.765 175.404 174.900 -0.435 0.000 0.996 117 G CA 0.362 45.241 45.100 -0.369 0.000 0.626 117 G HN 0.430 nan 8.290 nan 0.000 0.509 118 S N -0.557 114.565 115.700 -0.962 0.000 2.692 118 S HA 0.345 4.821 4.470 0.009 0.000 0.269 118 S C 0.341 174.387 174.600 -0.924 0.000 1.080 118 S CA 1.016 58.843 58.200 -0.621 0.000 1.058 118 S CB 0.807 63.803 63.200 -0.341 0.000 0.982 118 S HN 1.183 nan 8.310 nan 0.000 0.534 119 Q N -0.237 118.709 119.800 -1.423 0.000 2.630 119 Q HA 0.568 4.914 4.340 0.009 0.000 0.295 119 Q C -1.550 174.050 176.000 -0.667 0.000 0.944 119 Q CA -1.057 54.271 55.803 -0.792 0.000 0.766 119 Q CB 0.720 29.220 28.738 -0.398 0.000 1.471 119 Q HN -0.039 nan 8.270 nan 0.000 0.416 120 M N 1.476 120.982 119.600 -0.156 0.000 2.274 120 M HA 0.515 5.000 4.480 0.009 0.000 0.344 120 M C -0.893 175.090 176.300 -0.527 0.000 1.161 120 M CA -0.647 54.510 55.300 -0.238 0.000 1.126 120 M CB 1.408 33.985 32.600 -0.039 0.000 1.522 120 M HN 0.595 nan 8.290 nan 0.000 0.461 121 V N 4.101 123.452 119.914 -0.938 0.000 2.577 121 V HA 0.432 4.557 4.120 0.009 0.000 0.303 121 V C -1.488 174.061 176.094 -0.907 0.000 1.042 121 V CA -0.739 60.953 62.300 -1.014 0.000 0.872 121 V CB 1.808 32.555 31.823 -1.793 0.000 0.998 121 V HN 0.693 nan 8.190 nan 0.000 0.423 122 Y N 2.128 122.306 120.300 -0.204 0.000 2.331 122 Y HA 0.702 5.258 4.550 0.009 0.000 0.334 122 Y C 0.864 176.841 175.900 0.127 0.000 0.960 122 Y CA -0.459 57.623 58.100 -0.029 0.000 1.130 122 Y CB 2.120 40.569 38.460 -0.019 0.000 1.164 122 Y HN 0.764 nan 8.280 nan 0.000 0.458 123 G N 1.170 110.229 108.800 0.432 0.000 2.599 123 G HA2 0.096 4.062 3.960 0.009 0.000 0.264 123 G HA3 0.096 4.062 3.960 0.009 0.000 0.264 123 G C 0.136 175.230 174.900 0.323 0.000 1.200 123 G CA -0.428 44.984 45.100 0.520 0.000 0.896 123 G HN 0.678 nan 8.290 nan 0.000 0.536 124 D N -0.255 120.339 120.400 0.322 0.000 2.350 124 D HA 0.227 4.873 4.640 0.009 0.000 0.213 124 D C 1.613 178.049 176.300 0.227 0.000 1.031 124 D CA 1.195 55.348 54.000 0.254 0.000 0.861 124 D CB 0.240 41.240 40.800 0.333 0.000 0.926 124 D HN 0.899 nan 8.370 nan 0.000 0.520 125 G N 2.204 111.145 108.800 0.236 0.000 2.846 125 G HA2 -0.234 3.732 3.960 0.009 0.000 0.660 125 G HA3 -0.234 3.732 3.960 0.009 0.000 0.660 125 G C 0.185 175.203 174.900 0.197 0.000 1.464 125 G CA 0.055 45.299 45.100 0.239 0.000 0.891 125 G HN 0.200 nan 8.290 nan 0.000 0.552 126 D N -0.686 119.816 120.400 0.170 0.000 2.349 126 D HA 0.399 5.045 4.640 0.009 0.000 0.214 126 D C 1.837 178.187 176.300 0.083 0.000 1.063 126 D CA 1.181 55.247 54.000 0.110 0.000 0.847 126 D CB -0.029 40.821 40.800 0.083 0.000 0.933 126 D HN 2.182 nan 8.370 nan 0.000 0.513 127 G N -1.154 107.704 108.800 0.096 0.000 2.241 127 G HA2 -0.361 3.605 3.960 0.009 0.000 0.244 127 G HA3 -0.361 3.605 3.960 0.009 0.000 0.244 127 G C 1.128 176.039 174.900 0.018 0.000 0.998 127 G CA 0.997 46.136 45.100 0.064 0.000 0.621 127 G HN 0.797 nan 8.290 nan 0.000 0.519 128 Q N -1.269 118.528 119.800 -0.004 0.000 2.514 128 Q HA 0.417 4.763 4.340 0.009 0.000 0.208 128 Q C 2.512 178.415 176.000 -0.162 0.000 0.938 128 Q CA 1.987 57.751 55.803 -0.066 0.000 0.892 128 Q CB -0.638 28.069 28.738 -0.051 0.000 1.050 128 Q HN 0.670 nan 8.270 nan 0.000 0.595 129 T N -0.176 114.290 114.554 -0.148 0.000 2.896 129 T HA 0.309 4.665 4.350 0.009 0.000 0.263 129 T C -0.444 173.963 174.700 -0.488 0.000 1.050 129 T CA 0.768 62.662 62.100 -0.343 0.000 1.140 129 T CB -0.076 68.699 68.868 -0.155 0.000 0.877 129 T HN 0.317 nan 8.240 nan 0.000 0.457 130 F N -0.175 119.755 119.950 -0.034 0.000 2.613 130 F HA 0.550 5.082 4.527 0.009 0.000 0.310 130 F C -0.259 175.564 175.800 0.038 0.000 1.085 130 F CA -2.119 55.899 58.000 0.030 0.000 0.945 130 F CB 1.431 40.483 39.000 0.087 0.000 1.298 130 F HN -0.055 nan 8.300 nan 0.000 0.455 131 I N -0.347 120.387 120.570 0.274 0.000 3.062 131 I HA 0.672 4.847 4.170 0.009 0.000 0.318 131 I C -2.662 173.573 176.117 0.196 0.000 1.026 131 I CA -2.788 58.627 61.300 0.192 0.000 1.096 131 I CB 1.121 39.199 38.000 0.130 0.000 1.348 131 I HN 0.247 nan 8.210 nan 0.000 0.543 132 P HA 0.028 nan 4.420 nan 0.000 0.261 132 P C 0.116 177.458 177.300 0.071 0.000 1.183 132 P CA 0.245 63.403 63.100 0.095 0.000 0.761 132 P CB 0.428 32.148 31.700 0.032 0.000 0.785 133 L N 3.086 124.356 121.223 0.078 0.000 2.395 133 L HA -0.113 4.233 4.340 0.009 0.000 0.218 133 L C 2.113 179.018 176.870 0.059 0.000 1.130 133 L CA 1.506 56.389 54.840 0.071 0.000 0.826 133 L CB -0.940 41.128 42.059 0.015 0.000 0.941 133 L HN 0.359 nan 8.230 nan 0.000 0.451 134 S N -1.114 114.496 115.700 -0.150 0.000 2.547 134 S HA -0.058 4.418 4.470 0.009 0.000 0.235 134 S C 2.011 176.589 174.600 -0.036 0.000 0.980 134 S CA 0.621 58.586 58.200 -0.391 0.000 0.941 134 S CB -0.787 61.889 63.200 -0.875 0.000 0.763 134 S HN 0.401 nan 8.310 nan 0.000 0.532 135 G N 1.107 109.922 108.800 0.024 0.000 2.559 135 G HA2 0.303 4.268 3.960 0.009 0.000 0.216 135 G HA3 0.303 4.268 3.960 0.009 0.000 0.216 135 G C 0.550 175.515 174.900 0.108 0.000 1.126 135 G CA 0.187 45.358 45.100 0.118 0.000 0.778 135 G HN 0.698 nan 8.290 nan 0.000 0.543 136 G N -0.019 108.803 108.800 0.036 0.000 2.377 136 G HA2 0.423 4.389 3.960 0.009 0.000 0.316 136 G HA3 0.423 4.389 3.960 0.009 0.000 0.316 136 G C 0.728 175.503 174.900 -0.209 0.000 1.115 136 G CA -0.680 44.389 45.100 -0.052 0.000 0.952 136 G HN 0.152 nan 8.290 nan 0.000 0.441 137 I N 1.992 122.258 120.570 -0.508 0.000 2.264 137 I HA -0.180 3.996 4.170 0.009 0.000 0.248 137 I C 2.270 178.242 176.117 -0.241 0.000 1.111 137 I CA 1.830 62.740 61.300 -0.649 0.000 1.382 137 I CB 0.217 37.723 38.000 -0.824 0.000 1.060 137 I HN 0.595 nan 8.210 nan 0.000 0.418 138 D N 0.146 120.449 120.400 -0.161 0.000 2.178 138 D HA -0.157 4.489 4.640 0.009 0.000 0.202 138 D C 2.056 178.370 176.300 0.024 0.000 0.974 138 D CA 1.148 55.108 54.000 -0.066 0.000 0.841 138 D CB -0.894 39.864 40.800 -0.071 0.000 0.953 138 D HN 0.293 nan 8.370 nan 0.000 0.478 139 V N 0.666 120.594 119.914 0.023 0.000 2.307 139 V HA -0.211 3.914 4.120 0.009 0.000 0.245 139 V C 2.831 179.044 176.094 0.199 0.000 1.045 139 V CA 1.279 63.629 62.300 0.083 0.000 1.024 139 V CB -0.401 31.471 31.823 0.081 0.000 0.651 139 V HN 0.126 nan 8.190 nan 0.000 0.449 140 V N 0.500 120.538 119.914 0.208 0.000 2.255 140 V HA -0.307 3.818 4.120 0.009 0.000 0.247 140 V C 2.700 178.932 176.094 0.230 0.000 1.051 140 V CA 2.350 64.834 62.300 0.306 0.000 1.018 140 V CB -1.203 30.781 31.823 0.268 0.000 0.641 140 V HN 0.570 nan 8.190 nan 0.000 0.445 141 A N -0.892 122.016 122.820 0.147 0.000 1.969 141 A HA -0.251 4.074 4.320 0.009 0.000 0.218 141 A C 2.060 179.730 177.584 0.143 0.000 1.169 141 A CA 1.967 54.084 52.037 0.133 0.000 0.635 141 A CB -0.847 18.180 19.000 0.044 0.000 0.810 141 A HN 0.825 nan 8.150 nan 0.000 0.445 142 H N -0.308 118.784 119.070 0.037 0.000 2.290 142 H HA -0.124 4.438 4.556 0.009 0.000 0.298 142 H C 1.914 177.197 175.328 -0.074 0.000 1.087 142 H CA 1.961 58.003 56.048 -0.011 0.000 1.291 142 H CB 0.080 29.855 29.762 0.021 0.000 1.369 142 H HN 0.367 nan 8.280 nan 0.000 0.492 143 E N 0.166 120.533 120.200 0.280 0.000 2.152 143 E HA -0.095 4.261 4.350 0.009 0.000 0.192 143 E C 2.305 178.941 176.600 0.061 0.000 0.983 143 E CA 0.257 56.818 56.400 0.268 0.000 0.818 143 E CB -0.084 29.817 29.700 0.335 0.000 0.758 143 E HN 0.396 nan 8.360 nan 0.000 0.467 144 L N 1.073 122.313 121.223 0.028 0.000 2.131 144 L HA -0.111 4.235 4.340 0.009 0.000 0.210 144 L C 2.202 178.904 176.870 -0.281 0.000 1.092 144 L CA 1.604 56.359 54.840 -0.141 0.000 0.759 144 L CB -1.256 40.829 42.059 0.043 0.000 0.903 144 L HN 0.073 nan 8.230 nan 0.000 0.435 145 T N -1.932 112.529 114.554 -0.154 0.000 2.915 145 T HA -0.156 4.199 4.350 0.009 0.000 0.269 145 T C 1.705 176.243 174.700 -0.270 0.000 1.071 145 T CA 0.846 62.846 62.100 -0.166 0.000 1.132 145 T CB -0.253 68.607 68.868 -0.014 0.000 0.878 145 T HN 0.359 nan 8.240 nan 0.000 0.479 146 H N 0.993 119.909 119.070 -0.257 0.000 2.421 146 H HA 0.103 4.665 4.556 0.010 0.000 0.298 146 H C 2.537 177.570 175.328 -0.492 0.000 1.087 146 H CA 1.232 57.120 56.048 -0.267 0.000 1.330 146 H CB -0.459 29.213 29.762 -0.150 0.000 1.388 146 H HN 0.415 nan 8.280 nan 0.000 0.526 147 A N 0.572 122.871 122.820 -0.868 0.000 1.930 147 A HA -0.082 4.244 4.320 0.009 0.000 0.217 147 A C 2.828 180.225 177.584 -0.312 0.000 1.175 147 A CA 1.296 52.680 52.037 -1.090 0.000 0.627 147 A CB -0.725 16.939 19.000 -2.226 0.000 0.815 147 A HN 0.203 nan 8.150 nan 0.000 0.443 148 V N -0.247 119.485 119.914 -0.303 0.000 2.287 148 V HA -0.253 3.873 4.120 0.009 0.000 0.248 148 V C 2.750 178.804 176.094 -0.066 0.000 1.053 148 V CA 2.567 64.756 62.300 -0.185 0.000 1.027 148 V CB -1.354 30.242 31.823 -0.378 0.000 0.646 148 V HN 0.589 nan 8.190 nan 0.000 0.447 149 T N -0.364 114.152 114.554 -0.064 0.000 2.708 149 T HA -0.199 4.157 4.350 0.009 0.000 0.266 149 T C 1.643 176.359 174.700 0.027 0.000 1.037 149 T CA 1.724 63.827 62.100 0.006 0.000 1.146 149 T CB -0.449 68.459 68.868 0.068 0.000 0.865 149 T HN 0.474 nan 8.240 nan 0.000 0.435 150 D N 0.112 120.523 120.400 0.019 0.000 2.221 150 D HA -0.067 4.578 4.640 0.009 0.000 0.204 150 D C 1.335 177.603 176.300 -0.054 0.000 0.982 150 D CA 1.066 55.063 54.000 -0.006 0.000 0.857 150 D CB -0.248 40.554 40.800 0.003 0.000 0.934 150 D HN 0.497 nan 8.370 nan 0.000 0.475 151 Y N -0.107 120.190 120.300 -0.005 0.000 2.482 151 Y HA 0.030 4.586 4.550 0.010 0.000 0.270 151 Y C 1.983 177.866 175.900 -0.027 0.000 1.152 151 Y CA 0.682 58.788 58.100 0.010 0.000 1.292 151 Y CB 0.414 38.895 38.460 0.035 0.000 1.070 151 Y HN 0.029 nan 8.280 nan 0.000 0.528 152 T N -4.777 109.818 114.554 0.069 0.000 2.995 152 T HA 0.344 4.700 4.350 0.009 0.000 0.170 152 T C 2.094 176.784 174.700 -0.016 0.000 0.844 152 T CA 0.348 62.445 62.100 -0.004 0.000 1.137 152 T CB -0.738 68.084 68.868 -0.077 0.000 2.193 152 T HN -0.112 nan 8.240 nan 0.000 0.384 153 A N 1.141 123.949 122.820 -0.020 0.000 1.940 153 A HA 0.375 4.701 4.320 0.009 0.000 0.219 153 A C 2.205 179.799 177.584 0.016 0.000 1.176 153 A CA 2.044 54.081 52.037 0.000 0.000 0.631 153 A CB -1.731 17.282 19.000 0.022 0.000 0.814 153 A HN 2.105 nan 8.150 nan 0.000 0.446 154 G N -1.650 107.165 108.800 0.025 0.000 2.160 154 G HA2 -0.205 3.761 3.960 0.009 0.000 0.244 154 G HA3 -0.205 3.761 3.960 0.009 0.000 0.244 154 G C 0.020 174.952 174.900 0.054 0.000 1.022 154 G CA 0.152 45.267 45.100 0.026 0.000 0.741 154 G HN 0.543 nan 8.290 nan 0.000 0.508 155 L N 0.368 121.640 121.223 0.081 0.000 2.628 155 L HA 0.158 4.504 4.340 0.009 0.000 0.274 155 L C 1.510 178.456 176.870 0.126 0.000 1.209 155 L CA -0.074 54.829 54.840 0.106 0.000 0.930 155 L CB 0.259 42.400 42.059 0.138 0.000 1.183 155 L HN 0.204 nan 8.230 nan 0.000 0.492 156 I N 3.612 124.243 120.570 0.102 0.000 2.710 156 I HA -0.184 3.992 4.170 0.009 0.000 0.286 156 I C 0.229 176.435 176.117 0.150 0.000 1.181 156 I CA 0.373 61.738 61.300 0.108 0.000 1.430 156 I CB 0.093 38.134 38.000 0.068 0.000 1.367 156 I HN 0.444 nan 8.210 nan 0.000 0.577 157 Y N 6.203 126.517 120.300 0.022 0.000 2.826 157 Y HA 0.422 4.978 4.550 0.009 0.000 0.371 157 Y C 0.398 176.312 175.900 0.023 0.000 1.252 157 Y CA 0.107 58.217 58.100 0.017 0.000 1.813 157 Y CB -0.524 37.929 38.460 -0.010 0.000 1.913 157 Y HN 0.666 nan 8.280 nan 0.000 0.447 158 Q N 1.333 121.085 119.800 -0.079 0.000 2.472 158 Q HA 0.562 4.908 4.340 0.009 0.000 0.281 158 Q C -0.028 175.931 176.000 -0.067 0.000 0.997 158 Q CA -0.387 55.362 55.803 -0.089 0.000 0.828 158 Q CB 1.020 29.752 28.738 -0.011 0.000 1.443 158 Q HN 0.480 nan 8.270 nan 0.000 0.390 159 N N -0.103 118.560 118.700 -0.062 0.000 1.220 159 N HA -0.228 4.517 4.740 0.009 0.000 0.114 159 N C 0.899 176.373 175.510 -0.061 0.000 0.835 159 N CA 1.533 54.550 53.050 -0.056 0.000 0.863 159 N CB -0.795 37.661 38.487 -0.050 0.000 0.992 159 N HN 0.883 nan 8.380 nan 0.000 0.632 160 E N 0.325 120.467 120.200 -0.097 0.000 2.152 160 E HA -0.067 4.288 4.350 0.009 0.000 0.192 160 E C 1.868 178.550 176.600 0.136 0.000 0.983 160 E CA 1.399 57.729 56.400 -0.117 0.000 0.818 160 E CB -0.145 29.332 29.700 -0.373 0.000 0.758 160 E HN 0.612 nan 8.360 nan 0.000 0.467 161 S N 0.414 116.168 115.700 0.090 0.000 2.399 161 S HA -0.102 4.374 4.470 0.009 0.000 0.231 161 S C 2.148 176.817 174.600 0.116 0.000 1.022 161 S CA 1.021 59.298 58.200 0.127 0.000 0.983 161 S CB -0.549 62.704 63.200 0.089 0.000 0.803 161 S HN 0.300 nan 8.310 nan 0.000 0.480 162 G N 1.314 110.129 108.800 0.025 0.000 2.403 162 G HA2 0.170 4.136 3.960 0.009 0.000 0.216 162 G HA3 0.170 4.136 3.960 0.009 0.000 0.216 162 G C 1.630 176.484 174.900 -0.077 0.000 1.154 162 G CA 0.585 45.611 45.100 -0.123 0.000 0.784 162 G HN 0.758 nan 8.290 nan 0.000 0.538 163 A N 0.593 123.450 122.820 0.062 0.000 1.969 163 A HA 0.145 4.471 4.320 0.009 0.000 0.218 163 A C 2.341 180.069 177.584 0.240 0.000 1.169 163 A CA 0.930 53.074 52.037 0.177 0.000 0.635 163 A CB -0.266 18.947 19.000 0.355 0.000 0.810 163 A HN 0.380 nan 8.150 nan 0.000 0.445 164 I N -0.071 120.678 120.570 0.299 0.000 2.202 164 I HA -0.244 3.931 4.170 0.009 0.000 0.242 164 I C 2.503 178.743 176.117 0.205 0.000 1.091 164 I CA 1.313 62.753 61.300 0.235 0.000 1.368 164 I CB -0.467 37.685 38.000 0.254 0.000 1.058 164 I HN 0.378 nan 8.210 nan 0.000 0.410 165 N N 1.132 119.958 118.700 0.209 0.000 2.036 165 N HA -0.244 4.502 4.740 0.009 0.000 0.195 165 N C 1.781 177.447 175.510 0.261 0.000 1.037 165 N CA 1.735 54.938 53.050 0.256 0.000 0.855 165 N CB -0.113 38.573 38.487 0.331 0.000 1.033 165 N HN 0.261 nan 8.380 nan 0.000 0.423 166 E N 0.509 120.861 120.200 0.254 0.000 2.051 166 E HA -0.105 4.250 4.350 0.009 0.000 0.192 166 E C 1.863 178.551 176.600 0.147 0.000 0.991 166 E CA 1.125 57.667 56.400 0.238 0.000 0.799 166 E CB -0.478 29.306 29.700 0.139 0.000 0.748 166 E HN 0.486 nan 8.360 nan 0.000 0.449 167 A N 1.336 124.237 122.820 0.136 0.000 1.930 167 A HA -0.138 4.188 4.320 0.009 0.000 0.217 167 A C 2.202 179.824 177.584 0.063 0.000 1.175 167 A CA 0.858 52.952 52.037 0.096 0.000 0.627 167 A CB -0.417 18.627 19.000 0.073 0.000 0.815 167 A HN 0.145 nan 8.150 nan 0.000 0.443 168 I N -0.021 120.620 120.570 0.119 0.000 2.286 168 I HA -0.175 4.001 4.170 0.009 0.000 0.248 168 I C 2.517 178.709 176.117 0.124 0.000 1.115 168 I CA 1.626 63.033 61.300 0.179 0.000 1.392 168 I CB -1.240 36.922 38.000 0.269 0.000 1.065 168 I HN 0.235 nan 8.210 nan 0.000 0.418 169 S N 0.424 116.073 115.700 -0.085 0.000 2.383 169 S HA -0.153 4.323 4.470 0.009 0.000 0.227 169 S C 1.562 176.094 174.600 -0.114 0.000 1.026 169 S CA 1.122 59.105 58.200 -0.361 0.000 0.981 169 S CB -0.114 62.313 63.200 -1.288 0.000 0.818 169 S HN 0.414 nan 8.310 nan 0.000 0.472 170 D N 1.300 121.733 120.400 0.055 0.000 2.144 170 D HA 0.009 4.655 4.640 0.009 0.000 0.200 170 D C 1.815 178.132 176.300 0.028 0.000 0.978 170 D CA 0.709 54.814 54.000 0.176 0.000 0.833 170 D CB -0.267 40.642 40.800 0.181 0.000 0.961 170 D HN 0.358 nan 8.370 nan 0.000 0.470 171 I N -0.057 120.469 120.570 -0.074 0.000 2.142 171 I HA -0.268 3.907 4.170 0.009 0.000 0.240 171 I C 2.020 177.925 176.117 -0.354 0.000 1.078 171 I CA 0.982 62.121 61.300 -0.269 0.000 1.343 171 I CB -0.235 37.463 38.000 -0.503 0.000 1.046 171 I HN -0.102 nan 8.210 nan 0.000 0.405 172 F N 0.847 120.773 119.950 -0.041 0.000 2.325 172 F HA -0.004 4.527 4.527 0.007 0.000 0.299 172 F C 2.475 178.166 175.800 -0.182 0.000 1.090 172 F CA 1.091 59.033 58.000 -0.095 0.000 1.392 172 F CB -1.183 37.841 39.000 0.040 0.000 1.053 172 F HN 0.003 nan 8.300 nan 0.000 0.521 173 G N -0.868 107.963 108.800 0.051 0.000 2.442 173 G HA2 -0.225 3.740 3.960 0.009 0.000 0.219 173 G HA3 -0.225 3.740 3.960 0.009 0.000 0.219 173 G C 1.781 176.626 174.900 -0.091 0.000 1.141 173 G CA 1.563 46.667 45.100 0.007 0.000 0.763 173 G HN 0.282 nan 8.290 nan 0.000 0.554 174 T N 1.172 115.658 114.554 -0.115 0.000 2.812 174 T HA 0.033 4.389 4.350 0.009 0.000 0.264 174 T C 2.439 177.039 174.700 -0.167 0.000 1.042 174 T CA 0.673 62.665 62.100 -0.180 0.000 1.140 174 T CB -0.168 68.548 68.868 -0.254 0.000 0.870 174 T HN 0.154 nan 8.240 nan 0.000 0.445 175 L N 0.830 121.912 121.223 -0.235 0.000 2.131 175 L HA -0.071 4.275 4.340 0.009 0.000 0.210 175 L C 2.578 179.265 176.870 -0.306 0.000 1.092 175 L CA 0.786 55.498 54.840 -0.213 0.000 0.759 175 L CB -0.706 41.246 42.059 -0.179 0.000 0.903 175 L HN 0.154 nan 8.230 nan 0.000 0.435 176 V N -0.130 119.494 119.914 -0.484 0.000 2.427 176 V HA -0.276 3.850 4.120 0.009 0.000 0.248 176 V C 2.474 178.499 176.094 -0.114 0.000 1.051 176 V CA 1.836 63.879 62.300 -0.429 0.000 1.048 176 V CB -0.406 31.192 31.823 -0.374 0.000 0.666 176 V HN 0.490 nan 8.190 nan 0.000 0.456 177 E N -0.192 119.920 120.200 -0.148 0.000 2.058 177 E HA -0.242 4.114 4.350 0.009 0.000 0.194 177 E C 2.091 178.583 176.600 -0.179 0.000 0.997 177 E CA 1.697 57.986 56.400 -0.185 0.000 0.801 177 E CB -0.188 29.351 29.700 -0.269 0.000 0.746 177 E HN 0.581 nan 8.360 nan 0.000 0.450 178 F N -0.430 119.418 119.950 -0.171 0.000 2.171 178 F HA -0.171 4.363 4.527 0.011 0.000 0.300 178 F C 2.256 178.051 175.800 -0.008 0.000 1.090 178 F CA 1.494 59.427 58.000 -0.112 0.000 1.293 178 F CB -0.567 38.338 39.000 -0.159 0.000 1.013 178 F HN 0.179 nan 8.300 nan 0.000 0.486 179 Y N 0.409 120.746 120.300 0.062 0.000 2.165 179 Y HA -0.269 4.285 4.550 0.007 0.000 0.286 179 Y C 2.334 178.261 175.900 0.046 0.000 1.155 179 Y CA 1.451 59.593 58.100 0.071 0.000 1.164 179 Y CB -0.380 38.137 38.460 0.095 0.000 0.978 179 Y HN -0.012 nan 8.280 nan 0.000 0.513 180 A N 0.116 122.971 122.820 0.058 0.000 2.014 180 A HA -0.125 4.201 4.320 0.009 0.000 0.218 180 A C 1.214 178.770 177.584 -0.047 0.000 1.163 180 A CA 1.082 53.111 52.037 -0.013 0.000 0.652 180 A CB -0.566 18.477 19.000 0.072 0.000 0.808 180 A HN 0.695 nan 8.150 nan 0.000 0.449 181 N N -2.856 115.810 118.700 -0.057 0.000 2.780 181 N HA -0.169 4.576 4.740 0.009 0.000 0.248 181 N C -0.234 175.232 175.510 -0.074 0.000 1.102 181 N CA 1.509 54.521 53.050 -0.065 0.000 0.697 181 N CB -1.977 36.489 38.487 -0.035 0.000 1.028 181 N HN 0.830 nan 8.380 nan 0.000 0.554 182 K N 1.055 121.397 120.400 -0.096 0.000 2.449 182 K HA 0.596 4.922 4.320 0.009 0.000 0.257 182 K C 0.614 177.139 176.600 -0.125 0.000 0.989 182 K CA -0.022 56.219 56.287 -0.076 0.000 0.916 182 K CB 0.185 32.668 32.500 -0.029 0.000 1.136 182 K HN 0.368 nan 8.250 nan 0.000 0.439 183 N N 1.814 120.443 118.700 -0.117 0.000 2.705 183 N HA -0.109 4.637 4.740 0.009 0.000 0.255 183 N C -2.308 173.056 175.510 -0.244 0.000 1.008 183 N CA 1.038 54.008 53.050 -0.134 0.000 0.742 183 N CB -1.122 37.312 38.487 -0.088 0.000 0.906 183 N HN 0.705 nan 8.380 nan 0.000 0.541 184 P HA 0.308 nan 4.420 nan 0.000 0.277 184 P C -0.170 176.700 177.300 -0.718 0.000 1.240 184 P CA 0.201 62.821 63.100 -0.801 0.000 0.798 184 P CB 1.021 31.878 31.700 -1.405 0.000 0.979 185 D N -0.560 119.437 120.400 -0.670 0.000 2.692 185 D HA 0.262 4.907 4.640 0.009 0.000 0.303 185 D C -1.144 175.096 176.300 -0.099 0.000 1.278 185 D CA -0.623 53.266 54.000 -0.185 0.000 0.852 185 D CB -0.127 40.651 40.800 -0.036 0.000 1.375 185 D HN 0.229 nan 8.370 nan 0.000 0.453 186 W N 0.190 121.575 121.300 0.141 0.000 3.067 186 W HA 0.318 4.981 4.660 0.006 0.000 0.417 186 W C -0.149 176.389 176.519 0.032 0.000 1.029 186 W CA -0.387 57.040 57.345 0.136 0.000 1.992 186 W CB 0.530 30.082 29.460 0.153 0.000 1.122 186 W HN 0.092 nan 8.180 nan 0.000 0.681 187 E N 0.750 121.041 120.200 0.152 0.000 2.232 187 E HA 0.394 4.750 4.350 0.009 0.000 0.265 187 E C -0.155 176.467 176.600 0.038 0.000 1.001 187 E CA -0.765 55.696 56.400 0.101 0.000 0.870 187 E CB 2.177 31.930 29.700 0.089 0.000 1.175 187 E HN -0.195 nan 8.360 nan 0.000 0.407 188 I N 0.591 121.170 120.570 0.014 0.000 2.389 188 I HA 0.281 4.456 4.170 0.009 0.000 0.288 188 I C 1.103 177.185 176.117 -0.059 0.000 0.999 188 I CA -0.162 61.126 61.300 -0.021 0.000 1.129 188 I CB 0.449 38.442 38.000 -0.012 0.000 1.288 188 I HN 0.834 nan 8.210 nan 0.000 0.444 189 G N 5.393 114.181 108.800 -0.020 0.000 2.175 189 G HA2 -0.255 3.711 3.960 0.009 0.000 0.244 189 G HA3 -0.255 3.711 3.960 0.009 0.000 0.244 189 G C 0.982 175.931 174.900 0.082 0.000 0.982 189 G CA 0.413 45.540 45.100 0.044 0.000 0.641 189 G HN 0.703 nan 8.290 nan 0.000 0.527 190 E N 1.080 121.301 120.200 0.036 0.000 2.160 190 E HA -0.161 4.195 4.350 0.009 0.000 0.195 190 E C 1.280 177.929 176.600 0.081 0.000 0.991 190 E CA 1.639 58.079 56.400 0.067 0.000 0.810 190 E CB -0.425 29.298 29.700 0.038 0.000 0.742 190 E HN 0.419 nan 8.360 nan 0.000 0.466 191 D N 0.843 121.278 120.400 0.058 0.000 2.312 191 D HA -0.061 4.585 4.640 0.009 0.000 0.211 191 D C 1.839 178.199 176.300 0.100 0.000 0.964 191 D CA 1.456 55.489 54.000 0.055 0.000 0.877 191 D CB 0.504 41.315 40.800 0.020 0.000 0.924 191 D HN 0.369 nan 8.370 nan 0.000 0.515 192 V N -3.130 116.888 119.914 0.172 0.000 3.502 192 V HA 0.238 4.364 4.120 0.009 0.000 0.288 192 V C 0.189 176.481 176.094 0.329 0.000 1.461 192 V CA -0.647 61.804 62.300 0.252 0.000 1.029 192 V CB -0.614 31.384 31.823 0.292 0.000 0.843 192 V HN -0.126 nan 8.190 nan 0.000 0.438 193 Y N 3.720 124.040 120.300 0.033 0.000 2.304 193 Y HA 0.472 5.027 4.550 0.010 0.000 0.328 193 Y C 1.204 176.976 175.900 -0.213 0.000 1.123 193 Y CA 0.233 58.161 58.100 -0.286 0.000 1.218 193 Y CB 0.778 39.056 38.460 -0.304 0.000 1.207 193 Y HN 0.594 nan 8.280 nan 0.000 0.495 194 T N 5.087 119.179 114.554 -0.771 0.000 2.835 194 T HA -0.124 4.231 4.350 0.009 0.000 0.469 194 T C -2.003 172.547 174.700 -0.250 0.000 0.780 194 T CA 0.103 61.856 62.100 -0.578 0.000 2.422 194 T CB -1.038 67.371 68.868 -0.765 0.000 1.640 194 T HN 0.659 nan 8.240 nan 0.000 0.525 195 P HA 0.051 nan 4.420 nan 0.000 0.228 195 P C 1.603 178.868 177.300 -0.059 0.000 1.151 195 P CA 1.278 64.341 63.100 -0.063 0.000 0.770 195 P CB -0.401 31.283 31.700 -0.027 0.000 0.786 196 G N -0.834 107.914 108.800 -0.086 0.000 2.985 196 G HA2 0.212 4.178 3.960 0.009 0.000 0.209 196 G HA3 0.212 4.178 3.960 0.009 0.000 0.209 196 G C 0.455 175.318 174.900 -0.062 0.000 1.165 196 G CA 0.014 45.075 45.100 -0.064 0.000 0.776 196 G HN 0.240 nan 8.290 nan 0.000 0.541 197 I N 0.968 121.493 120.570 -0.075 0.000 2.478 197 I HA 0.268 4.444 4.170 0.009 0.000 0.287 197 I C -0.496 175.610 176.117 -0.019 0.000 1.042 197 I CA -0.513 60.758 61.300 -0.048 0.000 1.067 197 I CB 2.415 40.378 38.000 -0.062 0.000 1.233 197 I HN -0.161 nan 8.210 nan 0.000 0.431 198 S N 3.280 118.980 115.700 0.001 0.000 2.632 198 S HA 0.620 5.096 4.470 0.009 0.000 0.271 198 S C 1.090 175.713 174.600 0.039 0.000 1.260 198 S CA 0.112 58.323 58.200 0.018 0.000 1.010 198 S CB 1.463 64.671 63.200 0.013 0.000 0.965 198 S HN 1.129 nan 8.310 nan 0.000 0.534 199 G N 1.104 109.935 108.800 0.051 0.000 2.184 199 G HA2 -0.231 3.735 3.960 0.009 0.000 0.264 199 G HA3 -0.231 3.735 3.960 0.009 0.000 0.264 199 G C -0.199 174.770 174.900 0.114 0.000 0.975 199 G CA 0.459 45.599 45.100 0.066 0.000 0.642 199 G HN 0.860 nan 8.290 nan 0.000 0.536 200 D N -0.019 120.469 120.400 0.146 0.000 2.569 200 D HA 0.815 5.461 4.640 0.009 0.000 0.266 200 D C 0.467 176.886 176.300 0.199 0.000 1.164 200 D CA 0.103 54.250 54.000 0.246 0.000 1.071 200 D CB 1.333 42.296 40.800 0.270 0.000 1.183 200 D HN 1.095 nan 8.370 nan 0.000 0.613 201 S N -1.834 113.896 115.700 0.051 0.000 2.683 201 S HA 0.239 4.714 4.470 0.009 0.000 0.269 201 S C 0.540 174.562 174.600 -0.962 0.000 1.165 201 S CA -0.872 57.170 58.200 -0.263 0.000 0.840 201 S CB 0.281 63.435 63.200 -0.076 0.000 1.169 201 S HN 0.358 nan 8.310 nan 0.000 0.490 202 L N 0.214 120.884 121.223 -0.921 0.000 2.056 202 L HA 0.238 4.584 4.340 0.009 0.000 0.207 202 L C 1.091 177.562 176.870 -0.665 0.000 1.078 202 L CA 1.144 55.445 54.840 -0.898 0.000 0.749 202 L CB -0.179 41.603 42.059 -0.462 0.000 0.901 202 L HN 0.585 nan 8.230 nan 0.000 0.433 203 R N -2.053 118.231 120.500 -0.360 0.000 2.764 203 R HA 0.361 4.706 4.340 0.009 0.000 0.270 203 R C -1.240 175.160 176.300 0.167 0.000 1.014 203 R CA -0.462 55.620 56.100 -0.029 0.000 0.904 203 R CB 2.132 32.454 30.300 0.035 0.000 1.236 203 R HN -0.194 nan 8.270 nan 0.000 0.466 204 S N 1.076 116.935 115.700 0.265 0.000 2.561 204 S HA 0.325 4.800 4.470 0.009 0.000 0.303 204 S C 0.579 175.214 174.600 0.058 0.000 1.110 204 S CA -0.628 57.667 58.200 0.158 0.000 1.034 204 S CB 1.332 64.588 63.200 0.093 0.000 1.010 204 S HN 0.671 nan 8.310 nan 0.000 0.482 205 M N 2.977 122.610 119.600 0.055 0.000 2.288 205 M HA -0.010 4.476 4.480 0.009 0.000 0.266 205 M C 2.201 178.332 176.300 -0.282 0.000 1.072 205 M CA 1.201 56.505 55.300 0.007 0.000 1.132 205 M CB -0.293 32.444 32.600 0.227 0.000 1.386 205 M HN 0.814 nan 8.290 nan 0.000 0.432 206 S N -0.964 114.418 115.700 -0.531 0.000 2.436 206 S HA -0.058 4.418 4.470 0.009 0.000 0.228 206 S C 0.560 174.784 174.600 -0.626 0.000 1.014 206 S CA 0.765 58.231 58.200 -1.222 0.000 0.950 206 S CB -0.052 62.352 63.200 -1.327 0.000 0.784 206 S HN 0.398 nan 8.310 nan 0.000 0.504 207 D N 1.025 121.223 120.400 -0.338 0.000 2.381 207 D HA 0.425 5.071 4.640 0.009 0.000 0.245 207 D C -2.530 173.690 176.300 -0.133 0.000 1.297 207 D CA -2.100 51.767 54.000 -0.222 0.000 0.931 207 D CB 1.519 42.198 40.800 -0.202 0.000 1.334 207 D HN -0.115 nan 8.370 nan 0.000 0.535 208 P HA -0.094 nan 4.420 nan 0.000 0.218 208 P C 1.190 178.500 177.300 0.017 0.000 1.148 208 P CA 1.149 64.260 63.100 0.019 0.000 0.822 208 P CB 0.279 32.010 31.700 0.052 0.000 0.784 209 A N 0.285 123.101 122.820 -0.007 0.000 2.125 209 A HA -0.206 4.120 4.320 0.009 0.000 0.219 209 A C 2.183 179.712 177.584 -0.093 0.000 1.156 209 A CA 1.389 53.424 52.037 -0.003 0.000 0.671 209 A CB -1.199 17.815 19.000 0.023 0.000 0.794 209 A HN 0.203 nan 8.150 nan 0.000 0.459 210 K N -1.363 118.901 120.400 -0.227 0.000 2.281 210 K HA -0.173 4.153 4.320 0.009 0.000 0.203 210 K C 0.227 176.477 176.600 -0.584 0.000 1.046 210 K CA 1.487 57.498 56.287 -0.460 0.000 0.938 210 K CB -0.229 31.884 32.500 -0.645 0.000 0.737 210 K HN 0.537 nan 8.250 nan 0.000 0.458 211 Y N -0.577 119.722 120.300 -0.001 0.000 2.660 211 Y HA 0.312 4.867 4.550 0.009 0.000 0.254 211 Y C 0.961 176.866 175.900 0.008 0.000 1.176 211 Y CA -0.252 57.848 58.100 -0.001 0.000 1.195 211 Y CB 1.066 39.514 38.460 -0.019 0.000 1.190 211 Y HN 0.256 nan 8.280 nan 0.000 0.535 212 G N 0.072 108.929 108.800 0.095 0.000 2.136 212 G HA2 -0.244 3.721 3.960 0.009 0.000 0.242 212 G HA3 -0.244 3.721 3.960 0.009 0.000 0.242 212 G C -0.366 174.589 174.900 0.091 0.000 0.989 212 G CA 0.047 45.196 45.100 0.082 0.000 0.682 212 G HN 0.251 nan 8.290 nan 0.000 0.522 213 D N 1.277 121.742 120.400 0.108 0.000 2.225 213 D HA 0.468 5.113 4.640 0.009 0.000 0.249 213 D C -1.859 174.516 176.300 0.125 0.000 1.052 213 D CA -1.281 52.787 54.000 0.114 0.000 0.909 213 D CB 1.522 42.397 40.800 0.126 0.000 1.186 213 D HN 0.153 nan 8.370 nan 0.000 0.431 214 P HA 0.078 nan 4.420 nan 0.000 0.271 214 P C -0.156 177.268 177.300 0.208 0.000 1.216 214 P CA -0.165 63.044 63.100 0.181 0.000 0.776 214 P CB 0.791 32.603 31.700 0.187 0.000 0.881 215 D N -0.519 120.052 120.400 0.284 0.000 2.513 215 D HA 0.098 4.743 4.640 0.009 0.000 0.222 215 D C 0.034 176.669 176.300 0.558 0.000 1.210 215 D CA 0.060 54.273 54.000 0.356 0.000 0.825 215 D CB -0.242 40.770 40.800 0.353 0.000 1.037 215 D HN 0.408 nan 8.370 nan 0.000 0.506 216 H N -0.814 118.433 119.070 0.294 0.000 3.079 216 H HA 0.066 4.628 4.556 0.009 0.000 0.356 216 H C -0.823 174.632 175.328 0.212 0.000 1.221 216 H CA -0.566 55.604 56.048 0.204 0.000 1.185 216 H CB 1.246 30.970 29.762 -0.063 0.000 1.882 216 H HN -0.174 nan 8.280 nan 0.000 0.543 217 Y N 3.028 123.220 120.300 -0.179 0.000 2.256 217 Y HA -0.243 4.313 4.550 0.010 0.000 0.288 217 Y C 2.492 178.461 175.900 0.116 0.000 1.155 217 Y CA 2.449 60.568 58.100 0.031 0.000 1.203 217 Y CB 0.090 38.539 38.460 -0.019 0.000 0.980 217 Y HN 0.583 nan 8.280 nan 0.000 0.530 218 S N -0.776 115.122 115.700 0.330 0.000 2.507 218 S HA -0.123 4.353 4.470 0.009 0.000 0.235 218 S C 1.347 175.983 174.600 0.060 0.000 0.988 218 S CA 0.970 59.271 58.200 0.167 0.000 0.944 218 S CB -0.385 62.918 63.200 0.171 0.000 0.762 218 S HN 0.515 nan 8.310 nan 0.000 0.526 219 K N 1.478 121.937 120.400 0.099 0.000 2.440 219 K HA 0.163 4.489 4.320 0.009 0.000 0.206 219 K C 0.416 177.049 176.600 0.054 0.000 1.025 219 K CA -0.408 55.922 56.287 0.072 0.000 1.135 219 K CB 0.337 32.910 32.500 0.122 0.000 0.856 219 K HN 0.550 nan 8.250 nan 0.000 0.502 220 R N 0.565 121.043 120.500 -0.038 0.000 2.679 220 R HA -0.018 4.328 4.340 0.009 0.000 0.268 220 R C -0.651 175.650 176.300 0.003 0.000 1.044 220 R CA -0.242 55.833 56.100 -0.042 0.000 1.105 220 R CB 0.135 30.267 30.300 -0.278 0.000 0.989 220 R HN -0.026 nan 8.270 nan 0.000 0.447 221 Y N 2.151 122.423 120.300 -0.047 0.000 2.359 221 Y HA 0.089 4.645 4.550 0.009 0.000 0.334 221 Y C 0.546 176.405 175.900 -0.067 0.000 1.058 221 Y CA 0.501 58.580 58.100 -0.036 0.000 1.244 221 Y CB 1.227 39.688 38.460 0.002 0.000 1.187 221 Y HN 0.841 nan 8.280 nan 0.000 0.510 222 T N 1.590 115.756 114.554 -0.646 0.000 3.145 222 T HA 0.407 4.763 4.350 0.009 0.000 0.281 222 T C 0.697 175.043 174.700 -0.589 0.000 1.003 222 T CA 0.055 61.868 62.100 -0.478 0.000 0.901 222 T CB -0.360 68.329 68.868 -0.297 0.000 1.112 222 T HN 0.745 nan 8.240 nan 0.000 0.535 223 G N 1.391 109.474 108.800 -1.194 0.000 2.508 223 G HA2 0.422 4.388 3.960 0.009 0.000 0.278 223 G HA3 0.422 4.388 3.960 0.009 0.000 0.278 223 G C 0.924 175.727 174.900 -0.161 0.000 1.389 223 G CA 0.185 44.908 45.100 -0.628 0.000 1.050 223 G HN 0.356 nan 8.290 nan 0.000 0.522 224 T N -2.648 111.942 114.554 0.061 0.000 3.023 224 T HA 0.185 4.541 4.350 0.009 0.000 0.253 224 T C 0.800 175.606 174.700 0.176 0.000 1.038 224 T CA -0.148 62.014 62.100 0.105 0.000 0.962 224 T CB 0.241 69.137 68.868 0.048 0.000 1.018 224 T HN 0.259 nan 8.240 nan 0.000 0.521 225 Q N 2.211 122.168 119.800 0.261 0.000 2.428 225 Q HA 0.121 4.467 4.340 0.009 0.000 0.276 225 Q C 0.362 176.435 176.000 0.121 0.000 1.059 225 Q CA 0.774 56.674 55.803 0.162 0.000 0.923 225 Q CB -0.038 28.766 28.738 0.109 0.000 1.283 225 Q HN 0.552 nan 8.270 nan 0.000 0.447 226 D N 1.344 121.789 120.400 0.076 0.000 2.699 226 D HA -0.254 4.392 4.640 0.009 0.000 0.239 226 D C -0.912 175.440 176.300 0.087 0.000 1.136 226 D CA 1.133 55.189 54.000 0.093 0.000 0.668 226 D CB -1.593 39.245 40.800 0.063 0.000 1.060 226 D HN 0.909 nan 8.370 nan 0.000 0.429 227 N N -1.022 117.726 118.700 0.080 0.000 2.721 227 N HA -0.188 4.557 4.740 0.009 0.000 0.249 227 N C 0.815 176.338 175.510 0.022 0.000 1.072 227 N CA 1.305 54.379 53.050 0.039 0.000 0.710 227 N CB -1.165 37.317 38.487 -0.008 0.000 0.993 227 N HN 0.930 nan 8.380 nan 0.000 0.547 228 G N -1.611 107.248 108.800 0.099 0.000 2.171 228 G HA2 0.102 4.067 3.960 0.009 0.000 0.238 228 G HA3 0.102 4.067 3.960 0.009 0.000 0.238 228 G C 0.758 175.777 174.900 0.199 0.000 1.039 228 G CA 0.423 45.603 45.100 0.134 0.000 0.759 228 G HN 1.504 nan 8.290 nan 0.000 0.501 229 G N -2.095 106.822 108.800 0.194 0.000 2.225 229 G HA2 -0.017 3.948 3.960 0.009 0.000 0.264 229 G HA3 -0.017 3.948 3.960 0.009 0.000 0.264 229 G C 1.676 176.607 174.900 0.052 0.000 1.060 229 G CA 1.426 46.589 45.100 0.105 0.000 0.833 229 G HN 2.179 nan 8.290 nan 0.000 0.498 230 V N -3.525 116.360 119.914 -0.048 0.000 2.594 230 V HA -0.092 4.034 4.120 0.009 0.000 0.253 230 V C 1.952 177.965 176.094 -0.136 0.000 1.069 230 V CA 2.505 64.700 62.300 -0.174 0.000 1.082 230 V CB -0.634 30.857 31.823 -0.554 0.000 0.680 230 V HN 0.528 nan 8.190 nan 0.000 0.469 231 H N -0.865 118.231 119.070 0.043 0.000 2.539 231 H HA 0.447 5.009 4.556 0.009 0.000 0.269 231 H C 1.670 177.034 175.328 0.061 0.000 0.980 231 H CA 0.876 56.974 56.048 0.083 0.000 1.152 231 H CB 0.223 30.030 29.762 0.076 0.000 1.407 231 H HN 0.442 nan 8.280 nan 0.000 0.564 232 I N -0.404 120.247 120.570 0.135 0.000 2.962 232 I HA -0.076 4.100 4.170 0.009 0.000 0.246 232 I C 1.359 177.565 176.117 0.148 0.000 1.091 232 I CA 0.158 61.516 61.300 0.097 0.000 1.469 232 I CB 0.092 38.085 38.000 -0.013 0.000 1.324 232 I HN 0.084 nan 8.210 nan 0.000 0.461 233 N N 1.265 120.074 118.700 0.182 0.000 2.573 233 N HA -0.103 4.643 4.740 0.009 0.000 0.187 233 N C 1.848 177.555 175.510 0.329 0.000 1.107 233 N CA 1.268 54.486 53.050 0.279 0.000 0.918 233 N CB -0.300 38.366 38.487 0.298 0.000 0.966 233 N HN 0.378 nan 8.380 nan 0.000 0.448 234 S N -0.547 115.287 115.700 0.224 0.000 2.442 234 S HA -0.077 4.399 4.470 0.009 0.000 0.236 234 S C 2.116 176.792 174.600 0.127 0.000 1.007 234 S CA 1.046 59.349 58.200 0.171 0.000 0.965 234 S CB -0.821 62.468 63.200 0.147 0.000 0.773 234 S HN 0.327 nan 8.310 nan 0.000 0.504 235 G N 1.980 110.864 108.800 0.141 0.000 2.450 235 G HA2 -0.094 3.872 3.960 0.009 0.000 0.220 235 G HA3 -0.094 3.872 3.960 0.009 0.000 0.220 235 G C 1.325 176.277 174.900 0.087 0.000 1.130 235 G CA 0.949 46.114 45.100 0.109 0.000 0.760 235 G HN 0.594 nan 8.290 nan 0.000 0.557 236 I N 0.681 121.329 120.570 0.130 0.000 2.179 236 I HA -0.140 4.036 4.170 0.009 0.000 0.242 236 I C 2.411 178.489 176.117 -0.065 0.000 1.088 236 I CA 0.681 62.043 61.300 0.103 0.000 1.357 236 I CB -0.089 38.078 38.000 0.278 0.000 1.051 236 I HN 0.076 nan 8.210 nan 0.000 0.409 237 I N 0.450 120.928 120.570 -0.154 0.000 2.406 237 I HA -0.158 4.018 4.170 0.009 0.000 0.249 237 I C 2.126 178.167 176.117 -0.127 0.000 1.122 237 I CA 1.194 62.378 61.300 -0.193 0.000 1.431 237 I CB -1.614 36.263 38.000 -0.205 0.000 1.087 237 I HN 0.266 nan 8.210 nan 0.000 0.424 238 N N 1.527 120.192 118.700 -0.059 0.000 2.104 238 N HA -0.232 4.513 4.740 0.009 0.000 0.190 238 N C 1.833 177.303 175.510 -0.066 0.000 1.024 238 N CA 1.262 54.289 53.050 -0.037 0.000 0.853 238 N CB -0.294 38.210 38.487 0.029 0.000 1.008 238 N HN 0.278 nan 8.380 nan 0.000 0.424 239 K N 1.086 121.434 120.400 -0.086 0.000 2.057 239 K HA 0.066 4.391 4.320 0.009 0.000 0.207 239 K C 1.807 178.308 176.600 -0.166 0.000 1.049 239 K CA 1.254 57.462 56.287 -0.133 0.000 0.931 239 K CB -0.493 31.919 32.500 -0.147 0.000 0.714 239 K HN 0.111 nan 8.250 nan 0.000 0.440 240 A N 0.642 123.322 122.820 -0.234 0.000 1.883 240 A HA -0.090 4.236 4.320 0.009 0.000 0.217 240 A C 2.400 179.788 177.584 -0.327 0.000 1.186 240 A CA 2.121 53.926 52.037 -0.387 0.000 0.624 240 A CB -1.188 17.354 19.000 -0.765 0.000 0.822 240 A HN 0.439 nan 8.150 nan 0.000 0.444 241 A N -1.501 121.147 122.820 -0.287 0.000 1.902 241 A HA -0.141 4.184 4.320 0.009 0.000 0.217 241 A C 2.159 179.588 177.584 -0.259 0.000 1.181 241 A CA 1.746 53.592 52.037 -0.318 0.000 0.623 241 A CB -0.877 17.855 19.000 -0.446 0.000 0.818 241 A HN 0.790 nan 8.150 nan 0.000 0.443 242 Y N 0.464 120.533 120.300 -0.384 0.000 2.181 242 Y HA -0.168 4.390 4.550 0.012 0.000 0.288 242 Y C 1.911 177.474 175.900 -0.561 0.000 1.146 242 Y CA 1.893 59.584 58.100 -0.681 0.000 1.164 242 Y CB -0.279 37.804 38.460 -0.629 0.000 0.982 242 Y HN 0.219 nan 8.280 nan 0.000 0.515 243 L N -0.487 120.515 121.223 -0.368 0.000 2.056 243 L HA -0.210 4.136 4.340 0.009 0.000 0.207 243 L C 2.422 179.090 176.870 -0.335 0.000 1.078 243 L CA 1.312 55.939 54.840 -0.355 0.000 0.749 243 L CB -0.513 41.434 42.059 -0.187 0.000 0.901 243 L HN 0.259 nan 8.230 nan 0.000 0.433 244 I N -1.035 119.379 120.570 -0.259 0.000 2.208 244 I HA -0.327 3.849 4.170 0.009 0.000 0.245 244 I C 2.807 178.802 176.117 -0.203 0.000 1.097 244 I CA 1.456 62.659 61.300 -0.161 0.000 1.363 244 I CB -0.245 37.730 38.000 -0.042 0.000 1.051 244 I HN 0.213 nan 8.210 nan 0.000 0.413 245 S N -0.201 115.319 115.700 -0.299 0.000 2.357 245 S HA -0.129 4.347 4.470 0.009 0.000 0.221 245 S C 1.911 176.286 174.600 -0.376 0.000 1.031 245 S CA 1.126 59.165 58.200 -0.268 0.000 0.982 245 S CB 0.078 63.171 63.200 -0.178 0.000 0.853 245 S HN 0.358 nan 8.310 nan 0.000 0.458 246 Q N 0.181 119.578 119.800 -0.672 0.000 2.352 246 Q HA 0.327 4.673 4.340 0.009 0.000 0.212 246 Q C 1.174 176.893 176.000 -0.469 0.000 0.888 246 Q CA 0.594 55.998 55.803 -0.665 0.000 0.934 246 Q CB 0.154 28.159 28.738 -1.222 0.000 1.093 246 Q HN 0.595 nan 8.270 nan 0.000 0.523 247 G N 0.167 108.717 108.800 -0.417 0.000 2.888 247 G HA2 0.105 4.071 3.960 0.009 0.000 0.441 247 G HA3 0.105 4.071 3.960 0.009 0.000 0.441 247 G C 0.114 174.884 174.900 -0.217 0.000 1.461 247 G CA 0.076 45.024 45.100 -0.253 0.000 0.897 247 G HN 0.744 nan 8.290 nan 0.000 0.547 248 G N -2.344 106.389 108.800 -0.113 0.000 2.368 248 G HA2 0.632 4.597 3.960 0.009 0.000 0.302 248 G HA3 0.632 4.597 3.960 0.009 0.000 0.302 248 G C -0.727 174.167 174.900 -0.009 0.000 1.329 248 G CA 0.514 45.581 45.100 -0.055 0.000 0.935 248 G HN 1.741 nan 8.290 nan 0.000 0.590 249 T N 0.311 114.876 114.554 0.017 0.000 2.792 249 T HA 0.618 4.974 4.350 0.009 0.000 0.280 249 T C -1.022 173.737 174.700 0.098 0.000 0.990 249 T CA -0.218 61.910 62.100 0.047 0.000 0.960 249 T CB 1.312 70.193 68.868 0.021 0.000 0.939 249 T HN 0.803 nan 8.240 nan 0.000 0.439 250 H N 1.951 121.023 119.070 0.003 0.000 2.823 250 H HA 0.326 4.888 4.556 0.010 0.000 0.332 250 H C -0.741 174.651 175.328 0.107 0.000 0.980 250 H CA -1.206 54.837 56.048 -0.008 0.000 1.286 250 H CB 0.094 29.885 29.762 0.047 0.000 1.541 250 H HN 0.686 nan 8.280 nan 0.000 0.521 251 Y N 3.239 123.396 120.300 -0.239 0.000 3.225 251 Y HA -0.265 4.291 4.550 0.009 0.000 0.211 251 Y C 1.672 177.518 175.900 -0.089 0.000 1.223 251 Y CA 1.724 59.698 58.100 -0.209 0.000 1.284 251 Y CB -1.515 36.751 38.460 -0.323 0.000 1.367 251 Y HN 1.090 nan 8.280 nan 0.000 0.566 252 G N -2.406 106.425 108.800 0.051 0.000 2.176 252 G HA2 -0.242 3.724 3.960 0.009 0.000 0.253 252 G HA3 -0.242 3.724 3.960 0.009 0.000 0.253 252 G C -0.128 174.806 174.900 0.056 0.000 0.979 252 G CA -0.116 45.012 45.100 0.046 0.000 0.641 252 G HN 0.617 nan 8.290 nan 0.000 0.530 253 V N 1.776 121.740 119.914 0.084 0.000 2.394 253 V HA 0.644 4.769 4.120 0.009 0.000 0.282 253 V C 0.476 176.613 176.094 0.071 0.000 1.031 253 V CA -0.225 62.123 62.300 0.081 0.000 0.881 253 V CB 1.674 33.562 31.823 0.108 0.000 0.982 253 V HN 0.320 nan 8.190 nan 0.000 0.451 254 S N 3.813 119.539 115.700 0.042 0.000 2.508 254 S HA 0.652 5.128 4.470 0.009 0.000 0.284 254 S C -0.295 174.312 174.600 0.012 0.000 1.192 254 S CA -0.528 57.685 58.200 0.023 0.000 1.070 254 S CB 1.657 64.862 63.200 0.008 0.000 1.004 254 S HN 0.478 nan 8.310 nan 0.000 0.493 255 V N 3.362 123.271 119.914 -0.009 0.000 2.448 255 V HA 0.347 4.473 4.120 0.009 0.000 0.295 255 V C -0.274 175.784 176.094 -0.059 0.000 1.025 255 V CA -0.843 61.437 62.300 -0.032 0.000 0.859 255 V CB 1.783 33.574 31.823 -0.054 0.000 0.988 255 V HN 0.677 nan 8.190 nan 0.000 0.431 256 V N 4.207 124.088 119.914 -0.054 0.000 2.427 256 V HA 0.420 4.546 4.120 0.009 0.000 0.268 256 V C 1.138 177.175 176.094 -0.095 0.000 1.046 256 V CA -0.065 62.195 62.300 -0.067 0.000 0.970 256 V CB 0.979 32.772 31.823 -0.050 0.000 1.001 256 V HN 0.998 nan 8.190 nan 0.000 0.476 257 G N 4.163 112.888 108.800 -0.125 0.000 2.442 257 G HA2 0.409 4.375 3.960 0.009 0.000 0.249 257 G HA3 0.409 4.375 3.960 0.009 0.000 0.249 257 G C 0.618 175.441 174.900 -0.127 0.000 1.263 257 G CA -0.367 44.637 45.100 -0.160 0.000 0.846 257 G HN 0.986 nan 8.290 nan 0.000 0.555 258 I N -0.152 120.342 120.570 -0.126 0.000 4.082 258 I HA 0.541 4.716 4.170 0.009 0.000 0.337 258 I C 0.841 176.897 176.117 -0.101 0.000 1.352 258 I CA 0.056 61.286 61.300 -0.116 0.000 1.097 258 I CB -0.176 37.745 38.000 -0.133 0.000 1.048 258 I HN 0.908 nan 8.210 nan 0.000 0.393 259 G N 1.866 110.606 108.800 -0.099 0.000 2.699 259 G HA2 -0.188 3.778 3.960 0.009 0.000 0.686 259 G HA3 -0.188 3.778 3.960 0.009 0.000 0.686 259 G C 0.136 175.013 174.900 -0.039 0.000 1.301 259 G CA -0.225 44.830 45.100 -0.074 0.000 0.816 259 G HN 0.293 nan 8.290 nan 0.000 0.595 260 R N -0.185 120.291 120.500 -0.039 0.000 2.075 260 R HA -0.056 4.290 4.340 0.009 0.000 0.232 260 R C 2.023 178.338 176.300 0.026 0.000 1.126 260 R CA 1.838 57.921 56.100 -0.028 0.000 0.963 260 R CB -0.219 29.976 30.300 -0.174 0.000 0.858 260 R HN 0.605 nan 8.270 nan 0.000 0.435 261 D N 0.474 120.894 120.400 0.033 0.000 2.117 261 D HA -0.122 4.524 4.640 0.009 0.000 0.197 261 D C 1.679 178.060 176.300 0.135 0.000 0.987 261 D CA 1.318 55.365 54.000 0.079 0.000 0.829 261 D CB 0.021 40.852 40.800 0.053 0.000 0.961 261 D HN 0.188 nan 8.370 nan 0.000 0.460 262 K N -0.010 120.453 120.400 0.106 0.000 2.103 262 K HA -0.037 4.288 4.320 0.009 0.000 0.204 262 K C 2.063 178.794 176.600 0.219 0.000 1.052 262 K CA 0.144 56.529 56.287 0.163 0.000 0.945 262 K CB -0.129 32.359 32.500 -0.021 0.000 0.722 262 K HN 0.032 nan 8.250 nan 0.000 0.443 263 L N 1.232 122.544 121.223 0.148 0.000 2.013 263 L HA -0.141 4.205 4.340 0.009 0.000 0.212 263 L C 2.105 179.139 176.870 0.273 0.000 1.073 263 L CA 2.211 57.160 54.840 0.182 0.000 0.753 263 L CB -0.983 41.103 42.059 0.046 0.000 0.890 263 L HN 0.189 nan 8.230 nan 0.000 0.432 264 G N -0.880 108.068 108.800 0.248 0.000 2.418 264 G HA2 -0.218 3.748 3.960 0.009 0.000 0.217 264 G HA3 -0.218 3.748 3.960 0.009 0.000 0.217 264 G C 1.598 176.873 174.900 0.626 0.000 1.158 264 G CA 0.627 45.989 45.100 0.436 0.000 0.771 264 G HN 0.279 nan 8.290 nan 0.000 0.545 265 K N 0.426 121.116 120.400 0.484 0.000 2.057 265 K HA 0.064 4.390 4.320 0.009 0.000 0.207 265 K C 2.444 179.307 176.600 0.438 0.000 1.049 265 K CA 0.609 57.172 56.287 0.461 0.000 0.931 265 K CB -0.574 32.128 32.500 0.337 0.000 0.714 265 K HN 0.403 nan 8.250 nan 0.000 0.440 266 I N -0.093 120.734 120.570 0.428 0.000 2.179 266 I HA -0.266 3.910 4.170 0.009 0.000 0.242 266 I C 2.109 178.401 176.117 0.291 0.000 1.088 266 I CA 1.301 62.807 61.300 0.343 0.000 1.357 266 I CB -0.259 37.956 38.000 0.359 0.000 1.051 266 I HN -0.053 nan 8.210 nan 0.000 0.409 267 F N -0.546 119.569 119.950 0.276 0.000 2.259 267 F HA -0.204 4.328 4.527 0.007 0.000 0.298 267 F C 2.389 178.430 175.800 0.402 0.000 1.088 267 F CA 1.231 59.402 58.000 0.286 0.000 1.358 267 F CB -0.713 38.392 39.000 0.174 0.000 1.040 267 F HN 0.028 nan 8.300 nan 0.000 0.505 268 Y N 0.868 121.487 120.300 0.532 0.000 2.181 268 Y HA -0.234 4.322 4.550 0.010 0.000 0.288 268 Y C 2.730 178.691 175.900 0.102 0.000 1.146 268 Y CA 1.895 60.108 58.100 0.187 0.000 1.164 268 Y CB -0.394 37.956 38.460 -0.183 0.000 0.982 268 Y HN -0.068 nan 8.280 nan 0.000 0.515 269 R N 0.056 120.659 120.500 0.172 0.000 2.075 269 R HA -0.111 4.235 4.340 0.009 0.000 0.232 269 R C 2.378 178.703 176.300 0.041 0.000 1.126 269 R CA 1.198 57.338 56.100 0.066 0.000 0.963 269 R CB -0.539 29.858 30.300 0.162 0.000 0.858 269 R HN 0.403 nan 8.270 nan 0.000 0.435 270 A N 1.262 124.134 122.820 0.086 0.000 1.883 270 A HA -0.197 4.129 4.320 0.009 0.000 0.217 270 A C 2.048 179.640 177.584 0.014 0.000 1.186 270 A CA 1.461 53.542 52.037 0.075 0.000 0.624 270 A CB -0.724 18.202 19.000 -0.123 0.000 0.822 270 A HN 0.399 nan 8.150 nan 0.000 0.444 271 L N 0.344 121.552 121.223 -0.025 0.000 2.083 271 L HA -0.128 4.218 4.340 0.009 0.000 0.209 271 L C 2.543 179.311 176.870 -0.170 0.000 1.083 271 L CA 2.928 57.734 54.840 -0.057 0.000 0.752 271 L CB -0.636 41.404 42.059 -0.032 0.000 0.899 271 L HN 0.581 nan 8.230 nan 0.000 0.433 272 T N -5.344 109.020 114.554 -0.315 0.000 3.037 272 T HA 0.055 4.411 4.350 0.009 0.000 0.251 272 T C 1.530 176.075 174.700 -0.260 0.000 1.079 272 T CA 0.203 62.101 62.100 -0.336 0.000 1.067 272 T CB 0.087 68.625 68.868 -0.550 0.000 0.948 272 T HN 0.331 nan 8.240 nan 0.000 0.496 273 Q N -1.029 118.598 119.800 -0.289 0.000 2.280 273 Q HA 0.297 4.642 4.340 0.009 0.000 0.244 273 Q C 0.409 176.057 176.000 -0.586 0.000 0.847 273 Q CA 0.423 55.934 55.803 -0.486 0.000 0.945 273 Q CB 0.615 28.919 28.738 -0.724 0.000 1.115 273 Q HN 0.636 nan 8.270 nan 0.000 0.513 274 Y N -0.579 119.674 120.300 -0.079 0.000 2.550 274 Y HA 0.273 4.827 4.550 0.008 0.000 0.275 274 Y C 0.816 176.681 175.900 -0.059 0.000 1.148 274 Y CA -0.406 57.653 58.100 -0.068 0.000 1.200 274 Y CB 0.758 39.169 38.460 -0.081 0.000 1.299 274 Y HN -0.134 nan 8.280 nan 0.000 0.509 275 L N 1.549 122.824 121.223 0.086 0.000 2.452 275 L HA 0.284 4.630 4.340 0.009 0.000 0.267 275 L C 0.724 177.612 176.870 0.030 0.000 1.188 275 L CA 0.111 54.982 54.840 0.051 0.000 0.821 275 L CB 0.708 42.794 42.059 0.045 0.000 1.102 275 L HN 0.197 nan 8.230 nan 0.000 0.470 276 T N -1.717 112.857 114.554 0.034 0.000 2.910 276 T HA 0.431 4.787 4.350 0.009 0.000 0.287 276 T C -2.219 172.501 174.700 0.034 0.000 1.050 276 T CA -1.887 60.228 62.100 0.025 0.000 1.011 276 T CB 1.860 70.740 68.868 0.021 0.000 1.195 276 T HN 0.234 nan 8.240 nan 0.000 0.540 277 P HA -0.026 nan 4.420 nan 0.000 0.218 277 P C 1.208 178.535 177.300 0.045 0.000 1.148 277 P CA 1.352 64.475 63.100 0.039 0.000 0.822 277 P CB -0.145 31.571 31.700 0.027 0.000 0.784 278 T N -5.769 108.807 114.554 0.037 0.000 3.176 278 T HA 0.235 4.591 4.350 0.009 0.000 0.263 278 T C 0.565 175.291 174.700 0.042 0.000 1.021 278 T CA -0.378 61.744 62.100 0.036 0.000 0.905 278 T CB -0.742 68.140 68.868 0.023 0.000 1.057 278 T HN -0.191 nan 8.240 nan 0.000 0.558 279 S N 4.007 119.739 115.700 0.054 0.000 2.546 279 S HA 0.221 4.696 4.470 0.009 0.000 0.290 279 S C 0.647 175.303 174.600 0.093 0.000 1.290 279 S CA -0.465 57.772 58.200 0.062 0.000 1.069 279 S CB 0.001 63.242 63.200 0.067 0.000 0.846 279 S HN 0.876 nan 8.310 nan 0.000 0.495 280 N N 1.483 120.235 118.700 0.086 0.000 2.604 280 N HA 0.382 5.128 4.740 0.009 0.000 0.297 280 N C 0.417 176.079 175.510 0.254 0.000 1.266 280 N CA -0.859 52.268 53.050 0.129 0.000 0.961 280 N CB -0.183 38.329 38.487 0.042 0.000 1.166 280 N HN 0.272 nan 8.380 nan 0.000 0.601 281 F N -0.582 119.384 119.950 0.026 0.000 2.134 281 F HA -0.076 4.458 4.527 0.011 0.000 0.299 281 F C 2.695 178.429 175.800 -0.111 0.000 1.097 281 F CA 1.022 59.029 58.000 0.010 0.000 1.264 281 F CB -1.209 37.811 39.000 0.033 0.000 1.001 281 F HN 0.606 nan 8.300 nan 0.000 0.479 282 S N -0.499 115.230 115.700 0.048 0.000 2.382 282 S HA -0.208 4.267 4.470 0.009 0.000 0.228 282 S C 1.939 176.463 174.600 -0.126 0.000 1.027 282 S CA 1.317 59.461 58.200 -0.093 0.000 0.991 282 S CB -0.211 62.933 63.200 -0.094 0.000 0.823 282 S HN 0.500 nan 8.310 nan 0.000 0.469 283 Q N -0.021 119.742 119.800 -0.062 0.000 2.167 283 Q HA -0.039 4.307 4.340 0.009 0.000 0.202 283 Q C 2.176 178.102 176.000 -0.124 0.000 0.970 283 Q CA 1.307 57.063 55.803 -0.079 0.000 0.855 283 Q CB -0.292 28.433 28.738 -0.022 0.000 0.911 283 Q HN 0.523 nan 8.270 nan 0.000 0.438 284 L N 1.058 122.220 121.223 -0.101 0.000 2.046 284 L HA -0.184 4.161 4.340 0.009 0.000 0.208 284 L C 2.351 178.951 176.870 -0.450 0.000 1.077 284 L CA 1.770 56.506 54.840 -0.173 0.000 0.747 284 L CB -0.422 41.615 42.059 -0.035 0.000 0.896 284 L HN 0.049 nan 8.230 nan 0.000 0.432 285 R N -0.295 119.792 120.500 -0.689 0.000 2.091 285 R HA -0.199 4.147 4.340 0.009 0.000 0.238 285 R C 2.122 178.066 176.300 -0.595 0.000 1.136 285 R CA 1.652 57.077 56.100 -1.126 0.000 0.959 285 R CB -0.486 29.238 30.300 -0.959 0.000 0.856 285 R HN 0.525 nan 8.270 nan 0.000 0.437 286 A N 0.674 123.263 122.820 -0.384 0.000 1.902 286 A HA -0.065 4.261 4.320 0.009 0.000 0.217 286 A C 2.387 179.774 177.584 -0.327 0.000 1.181 286 A CA 1.601 53.464 52.037 -0.290 0.000 0.623 286 A CB -0.764 18.110 19.000 -0.210 0.000 0.818 286 A HN 0.567 nan 8.150 nan 0.000 0.443 287 A N -0.107 122.525 122.820 -0.315 0.000 1.902 287 A HA 0.143 4.469 4.320 0.009 0.000 0.217 287 A C 2.497 179.866 177.584 -0.358 0.000 1.181 287 A CA 2.139 53.971 52.037 -0.342 0.000 0.623 287 A CB -0.985 17.921 19.000 -0.157 0.000 0.818 287 A HN 1.044 nan 8.150 nan 0.000 0.443 288 A N -0.636 121.974 122.820 -0.349 0.000 1.898 288 A HA 0.031 4.357 4.320 0.009 0.000 0.216 288 A C 2.220 179.697 177.584 -0.179 0.000 1.181 288 A CA 1.704 53.560 52.037 -0.301 0.000 0.620 288 A CB -0.882 17.934 19.000 -0.306 0.000 0.819 288 A HN 0.382 nan 8.150 nan 0.000 0.442 289 V N -0.082 119.706 119.914 -0.210 0.000 2.343 289 V HA -0.277 3.849 4.120 0.009 0.000 0.247 289 V C 2.741 178.742 176.094 -0.156 0.000 1.051 289 V CA 2.357 64.577 62.300 -0.134 0.000 1.036 289 V CB -0.731 31.006 31.823 -0.143 0.000 0.654 289 V HN 0.720 nan 8.190 nan 0.000 0.451 290 Q N 0.258 119.885 119.800 -0.290 0.000 2.167 290 Q HA -0.131 4.215 4.340 0.009 0.000 0.202 290 Q C 2.267 178.113 176.000 -0.257 0.000 0.970 290 Q CA 2.046 57.636 55.803 -0.355 0.000 0.855 290 Q CB -0.358 27.973 28.738 -0.679 0.000 0.911 290 Q HN 0.597 nan 8.270 nan 0.000 0.438 291 S N -0.093 115.480 115.700 -0.212 0.000 2.383 291 S HA -0.068 4.407 4.470 0.009 0.000 0.227 291 S C 1.876 176.499 174.600 0.037 0.000 1.026 291 S CA 0.905 59.115 58.200 0.016 0.000 0.981 291 S CB -0.447 62.795 63.200 0.070 0.000 0.818 291 S HN 0.599 nan 8.310 nan 0.000 0.472 292 A N 1.250 124.104 122.820 0.057 0.000 1.930 292 A HA -0.061 4.265 4.320 0.009 0.000 0.217 292 A C 2.283 179.946 177.584 0.131 0.000 1.175 292 A CA 1.799 53.950 52.037 0.189 0.000 0.627 292 A CB -1.173 17.951 19.000 0.206 0.000 0.815 292 A HN 0.459 nan 8.150 nan 0.000 0.443 293 T N 0.610 115.187 114.554 0.039 0.000 2.674 293 T HA -0.142 4.213 4.350 0.009 0.000 0.265 293 T C 1.511 176.213 174.700 0.003 0.000 1.039 293 T CA 1.589 63.701 62.100 0.020 0.000 1.150 293 T CB -0.478 68.377 68.868 -0.021 0.000 0.864 293 T HN 0.483 nan 8.240 nan 0.000 0.427 294 D N 1.240 121.635 120.400 -0.007 0.000 2.116 294 D HA -0.068 4.577 4.640 0.009 0.000 0.193 294 D C 2.079 178.322 176.300 -0.097 0.000 0.998 294 D CA 1.009 55.001 54.000 -0.013 0.000 0.836 294 D CB -0.451 40.376 40.800 0.044 0.000 0.951 294 D HN 0.316 nan 8.370 nan 0.000 0.449 295 L N -1.396 119.692 121.223 -0.224 0.000 2.131 295 L HA -0.094 4.252 4.340 0.009 0.000 0.206 295 L C 1.437 177.918 176.870 -0.648 0.000 1.087 295 L CA 0.873 55.367 54.840 -0.576 0.000 0.767 295 L CB -0.029 41.401 42.059 -1.049 0.000 0.917 295 L HN 0.058 nan 8.230 nan 0.000 0.441 296 Y N -1.135 119.187 120.300 0.036 0.000 2.499 296 Y HA 0.503 5.053 4.550 0.002 0.000 0.253 296 Y C 0.958 176.870 175.900 0.019 0.000 1.105 296 Y CA -0.169 57.947 58.100 0.028 0.000 1.240 296 Y CB 0.556 39.034 38.460 0.030 0.000 1.289 296 Y HN 0.018 nan 8.280 nan 0.000 0.534 297 G N 0.399 109.267 108.800 0.115 0.000 2.712 297 G HA2 -0.180 3.786 3.960 0.009 0.000 0.686 297 G HA3 -0.180 3.786 3.960 0.009 0.000 0.686 297 G C 0.633 175.573 174.900 0.068 0.000 1.181 297 G CA -0.097 45.046 45.100 0.073 0.000 0.762 297 G HN 0.200 nan 8.290 nan 0.000 0.641 298 S N -0.666 115.056 115.700 0.038 0.000 2.399 298 S HA -0.112 4.364 4.470 0.009 0.000 0.231 298 S C 2.363 176.980 174.600 0.027 0.000 1.022 298 S CA 2.785 61.000 58.200 0.025 0.000 0.983 298 S CB -0.308 62.897 63.200 0.010 0.000 0.803 298 S HN 2.217 nan 8.310 nan 0.000 0.480 299 T N 0.423 114.995 114.554 0.030 0.000 3.163 299 T HA 0.309 4.665 4.350 0.009 0.000 0.252 299 T C 0.626 175.344 174.700 0.030 0.000 1.056 299 T CA 0.184 62.299 62.100 0.025 0.000 0.947 299 T CB -0.394 68.486 68.868 0.019 0.000 1.016 299 T HN 0.440 nan 8.240 nan 0.000 0.554 300 S N 0.571 116.300 115.700 0.048 0.000 2.600 300 S HA 0.193 4.668 4.470 0.009 0.000 0.265 300 S C 1.274 175.884 174.600 0.017 0.000 1.325 300 S CA -0.527 57.701 58.200 0.046 0.000 1.002 300 S CB 1.302 64.561 63.200 0.097 0.000 0.921 300 S HN 0.271 nan 8.310 nan 0.000 0.554 301 Q N 0.616 120.410 119.800 -0.011 0.000 2.170 301 Q HA -0.131 4.215 4.340 0.009 0.000 0.203 301 Q C 1.601 177.577 176.000 -0.041 0.000 0.976 301 Q CA 2.028 57.813 55.803 -0.030 0.000 0.858 301 Q CB -0.497 28.211 28.738 -0.050 0.000 0.907 301 Q HN 0.854 nan 8.270 nan 0.000 0.433 302 E N -0.800 119.358 120.200 -0.071 0.000 2.058 302 E HA -0.137 4.218 4.350 0.009 0.000 0.194 302 E C 1.962 178.577 176.600 0.024 0.000 0.997 302 E CA 1.526 57.875 56.400 -0.085 0.000 0.801 302 E CB -0.361 29.197 29.700 -0.237 0.000 0.746 302 E HN 0.203 nan 8.360 nan 0.000 0.450 303 V N 0.780 120.729 119.914 0.058 0.000 2.358 303 V HA -0.253 3.872 4.120 0.009 0.000 0.246 303 V C 2.171 178.290 176.094 0.043 0.000 1.047 303 V CA 1.787 64.124 62.300 0.061 0.000 1.035 303 V CB -0.792 31.062 31.823 0.051 0.000 0.658 303 V HN 0.359 nan 8.190 nan 0.000 0.452 304 A N -0.638 122.198 122.820 0.027 0.000 1.933 304 A HA -0.190 4.136 4.320 0.009 0.000 0.218 304 A C 2.474 180.074 177.584 0.028 0.000 1.175 304 A CA 2.168 54.219 52.037 0.023 0.000 0.628 304 A CB -0.583 18.424 19.000 0.011 0.000 0.814 304 A HN 0.505 nan 8.150 nan 0.000 0.444 305 S N -0.536 115.174 115.700 0.016 0.000 2.383 305 S HA -0.096 4.380 4.470 0.009 0.000 0.227 305 S C 1.868 176.497 174.600 0.048 0.000 1.026 305 S CA 1.225 59.431 58.200 0.010 0.000 0.981 305 S CB -0.351 62.835 63.200 -0.023 0.000 0.818 305 S HN 0.340 nan 8.310 nan 0.000 0.472 306 V N 2.100 122.068 119.914 0.090 0.000 2.332 306 V HA -0.221 3.904 4.120 0.009 0.000 0.248 306 V C 2.253 178.498 176.094 0.252 0.000 1.055 306 V CA 1.681 64.094 62.300 0.188 0.000 1.038 306 V CB -0.521 31.416 31.823 0.190 0.000 0.651 306 V HN 0.443 nan 8.190 nan 0.000 0.450 307 K N -0.413 120.077 120.400 0.150 0.000 2.025 307 K HA -0.202 4.124 4.320 0.009 0.000 0.207 307 K C 2.270 178.951 176.600 0.134 0.000 1.049 307 K CA 1.538 57.908 56.287 0.139 0.000 0.933 307 K CB -0.265 32.274 32.500 0.065 0.000 0.714 307 K HN 0.525 nan 8.250 nan 0.000 0.438 308 Q N 0.372 120.223 119.800 0.084 0.000 2.112 308 Q HA -0.206 4.140 4.340 0.009 0.000 0.206 308 Q C 2.179 178.216 176.000 0.062 0.000 0.987 308 Q CA 1.825 57.666 55.803 0.062 0.000 0.858 308 Q CB -0.293 28.464 28.738 0.031 0.000 0.905 308 Q HN 0.367 nan 8.270 nan 0.000 0.420 309 A N 0.139 122.982 122.820 0.038 0.000 1.898 309 A HA -0.138 4.187 4.320 0.009 0.000 0.216 309 A C 1.767 179.279 177.584 -0.120 0.000 1.181 309 A CA 1.092 53.086 52.037 -0.071 0.000 0.620 309 A CB -0.664 18.235 19.000 -0.168 0.000 0.819 309 A HN 0.312 nan 8.150 nan 0.000 0.442 310 F N 0.667 120.631 119.950 0.024 0.000 2.186 310 F HA -0.123 4.409 4.527 0.008 0.000 0.299 310 F C 2.060 177.861 175.800 0.002 0.000 1.090 310 F CA 1.496 59.496 58.000 0.001 0.000 1.307 310 F CB -0.262 38.725 39.000 -0.022 0.000 1.019 310 F HN 0.193 nan 8.300 nan 0.000 0.489 311 D N 0.222 120.723 120.400 0.169 0.000 2.123 311 D HA -0.184 4.462 4.640 0.009 0.000 0.196 311 D C 2.367 178.740 176.300 0.122 0.000 0.992 311 D CA 1.493 55.562 54.000 0.115 0.000 0.833 311 D CB -0.677 40.180 40.800 0.094 0.000 0.954 311 D HN 0.233 nan 8.370 nan 0.000 0.455 312 A N 0.583 123.484 122.820 0.134 0.000 1.978 312 A HA -0.134 4.191 4.320 0.009 0.000 0.220 312 A C 2.158 179.926 177.584 0.307 0.000 1.170 312 A CA 1.763 53.932 52.037 0.221 0.000 0.636 312 A CB -0.457 18.687 19.000 0.239 0.000 0.810 312 A HN 0.264 nan 8.150 nan 0.000 0.448 313 V N -4.163 115.843 119.914 0.154 0.000 3.514 313 V HA 0.565 4.691 4.120 0.009 0.000 0.301 313 V C 1.154 177.020 176.094 -0.380 0.000 1.346 313 V CA 0.498 62.826 62.300 0.047 0.000 1.156 313 V CB -0.852 31.003 31.823 0.053 0.000 1.029 313 V HN 1.470 nan 8.190 nan 0.000 0.428 314 G N 0.029 108.666 108.800 -0.271 0.000 2.136 314 G HA2 -0.195 3.770 3.960 0.009 0.000 0.242 314 G HA3 -0.195 3.770 3.960 0.009 0.000 0.242 314 G C -0.028 174.787 174.900 -0.142 0.000 0.989 314 G CA 0.093 45.006 45.100 -0.312 0.000 0.682 314 G HN 0.872 nan 8.290 nan 0.000 0.522 315 V N 1.930 121.812 119.914 -0.052 0.000 2.347 315 V HA 0.530 4.656 4.120 0.009 0.000 0.280 315 V C 0.659 176.735 176.094 -0.030 0.000 1.021 315 V CA -0.162 62.095 62.300 -0.072 0.000 0.847 315 V CB 1.302 33.214 31.823 0.147 0.000 0.990 315 V HN 0.544 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.335 120.400 -0.108 0.000 2.780 316 K HA 0.000 4.326 4.320 0.009 0.000 0.191 316 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 316 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543