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 3eim_1_A 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 0.000 176.107 176.117 -0.017 0.000 1.063 1 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 1 I CB 0.000 37.806 38.000 -0.323 0.000 1.214 2 T N 4.644 119.182 114.554 -0.027 0.000 2.832 2 T HA 0.732 5.087 4.350 0.010 0.000 0.296 2 T C 0.104 174.802 174.700 -0.004 0.000 0.968 2 T CA 0.458 62.557 62.100 -0.001 0.000 1.107 2 T CB 1.077 69.943 68.868 -0.002 0.000 0.916 2 T HN 0.907 nan 8.240 nan 0.000 0.517 3 G N 1.292 110.106 108.800 0.023 0.000 2.427 3 G HA2 0.523 4.488 3.960 0.010 0.000 0.306 3 G HA3 0.523 4.488 3.960 0.010 0.000 0.306 3 G C -1.155 173.789 174.900 0.073 0.000 1.280 3 G CA -0.532 44.590 45.100 0.037 0.000 0.837 3 G HN 0.703 nan 8.290 nan 0.000 0.482 4 T N -0.259 114.368 114.554 0.122 0.000 2.856 4 T HA 0.619 4.974 4.350 0.010 0.000 0.283 4 T C 0.124 174.911 174.700 0.145 0.000 1.008 4 T CA -0.146 62.027 62.100 0.123 0.000 0.997 4 T CB 1.063 70.010 68.868 0.131 0.000 0.992 4 T HN 0.625 nan 8.240 nan 0.000 0.454 5 S N 3.165 118.927 115.700 0.104 0.000 2.531 5 S HA 0.515 4.991 4.470 0.010 0.000 0.279 5 S C 0.422 175.093 174.600 0.119 0.000 1.305 5 S CA -0.587 57.672 58.200 0.099 0.000 1.058 5 S CB 0.516 63.748 63.200 0.053 0.000 0.899 5 S HN 0.934 nan 8.310 nan 0.000 0.493 6 T N -0.924 113.721 114.554 0.151 0.000 2.804 6 T HA 0.737 5.093 4.350 0.010 0.000 0.290 6 T C -0.894 173.879 174.700 0.121 0.000 1.099 6 T CA -0.827 61.370 62.100 0.162 0.000 1.011 6 T CB 1.076 70.119 68.868 0.293 0.000 1.291 6 T HN 0.265 nan 8.240 nan 0.000 0.523 7 V N 0.773 120.740 119.914 0.090 0.000 2.482 7 V HA 0.745 4.871 4.120 0.010 0.000 0.295 7 V C 0.664 176.781 176.094 0.037 0.000 1.026 7 V CA -0.425 61.908 62.300 0.056 0.000 0.856 7 V CB 1.225 33.070 31.823 0.037 0.000 1.001 7 V HN 1.316 nan 8.190 nan 0.000 0.424 8 G N 2.358 111.185 108.800 0.046 0.000 2.552 8 G HA2 0.724 4.690 3.960 0.010 0.000 0.318 8 G HA3 0.724 4.690 3.960 0.010 0.000 0.318 8 G C -1.189 173.725 174.900 0.023 0.000 1.240 8 G CA -0.696 44.443 45.100 0.064 0.000 1.002 8 G HN 0.759 nan 8.290 nan 0.000 0.493 9 V N -0.857 119.069 119.914 0.020 0.000 2.925 9 V HA 0.970 5.096 4.120 0.010 0.000 0.311 9 V C 0.146 176.005 176.094 -0.391 0.000 1.104 9 V CA 0.599 62.847 62.300 -0.087 0.000 0.954 9 V CB 1.751 33.599 31.823 0.042 0.000 1.022 9 V HN 1.632 nan 8.190 nan 0.000 0.427 10 G N 4.751 113.236 108.800 -0.526 0.000 2.561 10 G HA2 0.574 4.540 3.960 0.010 0.000 0.310 10 G HA3 0.574 4.540 3.960 0.010 0.000 0.310 10 G C -1.735 172.911 174.900 -0.423 0.000 1.292 10 G CA -0.969 43.542 45.100 -0.981 0.000 0.811 10 G HN 0.761 nan 8.290 nan 0.000 0.482 11 R N -0.707 119.668 120.500 -0.208 0.000 2.562 11 R HA 0.600 4.946 4.340 0.010 0.000 0.298 11 R C 0.502 176.744 176.300 -0.096 0.000 0.961 11 R CA -0.248 55.844 56.100 -0.012 0.000 0.881 11 R CB 2.002 32.419 30.300 0.194 0.000 1.159 11 R HN 0.749 nan 8.270 nan 0.000 0.450 12 G N 0.301 109.023 108.800 -0.130 0.000 2.525 12 G HA2 0.168 4.134 3.960 0.010 0.000 0.287 12 G HA3 0.168 4.134 3.960 0.010 0.000 0.287 12 G C 0.985 175.848 174.900 -0.062 0.000 1.350 12 G CA -0.613 44.397 45.100 -0.150 0.000 1.039 12 G HN 0.358 nan 8.290 nan 0.000 0.513 13 V N -0.323 119.561 119.914 -0.050 0.000 2.392 13 V HA -0.125 4.001 4.120 0.010 0.000 0.249 13 V C 2.422 178.530 176.094 0.025 0.000 1.059 13 V CA 1.207 63.507 62.300 0.000 0.000 1.051 13 V CB -0.433 31.398 31.823 0.014 0.000 0.658 13 V HN 0.331 nan 8.190 nan 0.000 0.455 14 L N 0.271 121.507 121.223 0.022 0.000 2.611 14 L HA 0.383 4.729 4.340 0.010 0.000 0.229 14 L C 1.706 178.588 176.870 0.020 0.000 1.137 14 L CA 1.167 56.024 54.840 0.028 0.000 0.901 14 L CB -0.597 41.482 42.059 0.033 0.000 1.098 14 L HN 0.466 nan 8.230 nan 0.000 0.456 15 G N -0.516 108.294 108.800 0.017 0.000 2.141 15 G HA2 -0.247 3.719 3.960 0.010 0.000 0.242 15 G HA3 -0.247 3.719 3.960 0.010 0.000 0.242 15 G C -0.058 174.853 174.900 0.018 0.000 0.982 15 G CA 0.280 45.396 45.100 0.027 0.000 0.662 15 G HN 0.484 nan 8.290 nan 0.000 0.527 16 D N 0.177 120.570 120.400 -0.012 0.000 2.308 16 D HA 0.419 5.065 4.640 0.010 0.000 0.251 16 D C 0.314 176.581 176.300 -0.055 0.000 1.127 16 D CA -0.415 53.564 54.000 -0.035 0.000 0.876 16 D CB 1.104 41.869 40.800 -0.058 0.000 1.176 16 D HN 0.467 nan 8.370 nan 0.000 0.446 17 Q N 1.392 121.179 119.800 -0.022 0.000 2.286 17 Q HA 0.255 4.600 4.340 0.010 0.000 0.257 17 Q C -0.627 175.310 176.000 -0.105 0.000 0.941 17 Q CA -0.499 55.307 55.803 0.006 0.000 0.912 17 Q CB 0.627 29.421 28.738 0.094 0.000 1.192 17 Q HN 0.604 nan 8.270 nan 0.000 0.410 18 K N 2.225 122.524 120.400 -0.167 0.000 2.532 18 K HA 0.453 4.778 4.320 0.010 0.000 0.265 18 K C -1.212 175.289 176.600 -0.165 0.000 0.948 18 K CA -1.047 55.081 56.287 -0.264 0.000 0.842 18 K CB 1.074 33.176 32.500 -0.664 0.000 1.392 18 K HN 0.390 nan 8.250 nan 0.000 0.436 19 N N 1.529 120.193 118.700 -0.060 0.000 2.524 19 N HA 0.485 5.231 4.740 0.010 0.000 0.283 19 N C -0.471 175.072 175.510 0.055 0.000 1.142 19 N CA -0.402 52.650 53.050 0.003 0.000 0.984 19 N CB 0.816 39.327 38.487 0.041 0.000 1.155 19 N HN 0.618 nan 8.380 nan 0.000 0.467 20 I N -1.744 118.824 120.570 -0.002 0.000 2.686 20 I HA 0.473 4.648 4.170 0.010 0.000 0.295 20 I C -0.645 175.483 176.117 0.018 0.000 1.114 20 I CA -1.102 60.206 61.300 0.012 0.000 1.038 20 I CB 1.908 39.841 38.000 -0.112 0.000 1.238 20 I HN 0.153 nan 8.210 nan 0.000 0.420 21 N N 3.073 121.793 118.700 0.033 0.000 2.430 21 N HA 0.487 5.233 4.740 0.010 0.000 0.265 21 N C -0.348 175.239 175.510 0.127 0.000 1.100 21 N CA -0.121 52.956 53.050 0.045 0.000 0.961 21 N CB 1.109 39.578 38.487 -0.031 0.000 1.075 21 N HN 0.864 nan 8.380 nan 0.000 0.478 22 T N -1.466 113.163 114.554 0.125 0.000 2.858 22 T HA 0.589 4.945 4.350 0.010 0.000 0.285 22 T C -0.381 174.448 174.700 0.215 0.000 1.052 22 T CA -0.827 61.381 62.100 0.179 0.000 1.009 22 T CB 1.666 70.696 68.868 0.270 0.000 1.241 22 T HN 0.162 nan 8.240 nan 0.000 0.542 23 T N 1.519 116.239 114.554 0.276 0.000 2.841 23 T HA 0.461 4.817 4.350 0.010 0.000 0.285 23 T C -1.823 173.079 174.700 0.338 0.000 0.991 23 T CA -0.460 61.796 62.100 0.261 0.000 0.966 23 T CB 0.731 69.704 68.868 0.176 0.000 0.962 23 T HN 0.630 nan 8.240 nan 0.000 0.438 24 Y N 2.538 122.913 120.300 0.124 0.000 2.328 24 Y HA 0.602 5.158 4.550 0.009 0.000 0.337 24 Y C 0.046 175.942 175.900 -0.008 0.000 1.008 24 Y CA -0.593 57.463 58.100 -0.073 0.000 1.129 24 Y CB 1.250 39.566 38.460 -0.239 0.000 1.185 24 Y HN 0.575 nan 8.280 nan 0.000 0.476 25 S N 4.779 120.047 115.700 -0.720 0.000 2.548 25 S HA 0.338 4.814 4.470 0.010 0.000 0.168 25 S C 0.000 174.274 174.600 -0.545 0.000 1.068 25 S CA 0.282 58.140 58.200 -0.570 0.000 1.129 25 S CB -0.421 62.693 63.200 -0.143 0.000 1.435 25 S HN 1.055 nan 8.310 nan 0.000 0.410 26 T N 1.784 115.753 114.554 -0.974 0.000 12.892 26 T HA -0.255 4.101 4.350 0.010 0.000 0.418 26 T C -0.006 174.321 174.700 -0.621 0.000 1.450 26 T CA 2.075 63.815 62.100 -0.601 0.000 2.382 26 T CB -1.600 67.084 68.868 -0.306 0.000 2.816 26 T HN 0.676 nan 8.240 nan 0.000 0.702 27 Y N -0.055 120.023 120.300 -0.369 0.000 2.488 27 Y HA 0.607 5.162 4.550 0.009 0.000 0.325 27 Y C 0.030 175.676 175.900 -0.424 0.000 1.204 27 Y CA -1.169 56.718 58.100 -0.356 0.000 1.229 27 Y CB 0.712 38.849 38.460 -0.538 0.000 1.274 27 Y HN 0.226 nan 8.280 nan 0.000 0.493 28 Y N 0.990 121.348 120.300 0.095 0.000 2.350 28 Y HA 0.308 4.864 4.550 0.009 0.000 0.340 28 Y C -0.900 175.002 175.900 0.004 0.000 1.006 28 Y CA -0.688 57.511 58.100 0.166 0.000 1.166 28 Y CB 0.128 38.737 38.460 0.249 0.000 1.168 28 Y HN 0.393 nan 8.280 nan 0.000 0.502 29 Y N 2.371 122.870 120.300 0.331 0.000 2.387 29 Y HA 0.353 4.909 4.550 0.009 0.000 0.330 29 Y C 0.111 176.088 175.900 0.129 0.000 1.133 29 Y CA -1.086 57.151 58.100 0.227 0.000 1.152 29 Y CB 1.002 39.534 38.460 0.121 0.000 1.215 29 Y HN 0.412 nan 8.280 nan 0.000 0.466 30 L N 3.657 124.969 121.223 0.148 0.000 2.382 30 L HA 0.146 4.492 4.340 0.010 0.000 0.259 30 L C -0.249 176.515 176.870 -0.175 0.000 1.291 30 L CA 0.351 54.970 54.840 -0.369 0.000 1.176 30 L CB -0.444 41.193 42.059 -0.703 0.000 1.373 30 L HN 0.572 nan 8.230 nan 0.000 0.426 31 Q N 1.957 121.752 119.800 -0.008 0.000 2.294 31 Q HA 0.175 4.521 4.340 0.010 0.000 0.264 31 Q C -1.376 174.578 176.000 -0.076 0.000 0.992 31 Q CA -0.702 55.036 55.803 -0.108 0.000 0.747 31 Q CB 1.968 30.650 28.738 -0.093 0.000 1.262 31 Q HN 0.296 nan 8.270 nan 0.000 0.452 32 D N 3.134 123.435 120.400 -0.165 0.000 2.412 32 D HA 0.179 4.824 4.640 0.010 0.000 0.224 32 D C -0.156 175.989 176.300 -0.259 0.000 1.093 32 D CA -0.268 53.625 54.000 -0.178 0.000 0.850 32 D CB 0.849 41.464 40.800 -0.309 0.000 1.046 32 D HN 0.547 nan 8.370 nan 0.000 0.507 33 N N 2.045 120.647 118.700 -0.163 0.000 2.322 33 N HA -0.055 4.690 4.740 0.010 0.000 0.194 33 N C 1.180 176.613 175.510 -0.128 0.000 1.126 33 N CA 0.276 53.240 53.050 -0.144 0.000 0.845 33 N CB 0.503 38.949 38.487 -0.067 0.000 0.976 33 N HN 0.527 nan 8.380 nan 0.000 0.475 34 T N -2.294 112.171 114.554 -0.147 0.000 3.107 34 T HA 0.198 4.554 4.350 0.010 0.000 0.249 34 T C 0.728 175.316 174.700 -0.187 0.000 1.096 34 T CA -0.022 62.003 62.100 -0.125 0.000 1.012 34 T CB 0.276 69.086 68.868 -0.096 0.000 0.977 34 T HN -0.021 nan 8.240 nan 0.000 0.527 35 R N 0.942 121.250 120.500 -0.321 0.000 2.435 35 R HA 0.550 4.896 4.340 0.010 0.000 0.308 35 R C 1.125 177.082 176.300 -0.572 0.000 0.975 35 R CA -0.174 55.548 56.100 -0.631 0.000 0.867 35 R CB 1.358 31.081 30.300 -0.963 0.000 1.171 35 R HN 0.338 nan 8.270 nan 0.000 0.470 36 G N 2.768 111.374 108.800 -0.324 0.000 2.634 36 G HA2 -0.357 3.609 3.960 0.010 0.000 0.309 36 G HA3 -0.357 3.609 3.960 0.010 0.000 0.309 36 G C 0.095 174.955 174.900 -0.067 0.000 1.265 36 G CA 0.465 45.511 45.100 -0.090 0.000 0.998 36 G HN 0.666 nan 8.290 nan 0.000 0.551 37 D N 3.132 123.524 120.400 -0.014 0.000 2.434 37 D HA 0.449 5.095 4.640 0.010 0.000 0.232 37 D C 1.148 177.522 176.300 0.123 0.000 1.166 37 D CA 1.564 55.596 54.000 0.053 0.000 0.830 37 D CB -0.339 40.507 40.800 0.076 0.000 0.960 37 D HN 1.566 nan 8.370 nan 0.000 0.497 38 G N 0.632 109.405 108.800 -0.046 0.000 2.617 38 G HA2 -0.119 3.847 3.960 0.010 0.000 0.686 38 G HA3 -0.119 3.847 3.960 0.010 0.000 0.686 38 G C -0.907 173.863 174.900 -0.215 0.000 1.214 38 G CA -0.992 43.969 45.100 -0.231 0.000 0.796 38 G HN 0.145 nan 8.290 nan 0.000 0.654 39 I N 0.601 120.909 120.570 -0.438 0.000 2.418 39 I HA 0.564 4.739 4.170 0.010 0.000 0.287 39 I C -0.710 175.250 176.117 -0.262 0.000 1.008 39 I CA -0.651 60.531 61.300 -0.197 0.000 1.104 39 I CB 1.554 39.406 38.000 -0.247 0.000 1.264 39 I HN 0.320 nan 8.210 nan 0.000 0.438 40 F N 3.299 123.370 119.950 0.202 0.000 2.477 40 F HA 0.480 5.013 4.527 0.010 0.000 0.335 40 F C 0.245 176.166 175.800 0.203 0.000 1.130 40 F CA -0.653 57.446 58.000 0.165 0.000 0.948 40 F CB 2.122 41.223 39.000 0.169 0.000 1.154 40 F HN 0.216 nan 8.300 nan 0.000 0.439 41 T N 2.893 117.556 114.554 0.182 0.000 2.807 41 T HA 0.556 4.912 4.350 0.010 0.000 0.279 41 T C -1.192 173.559 174.700 0.086 0.000 0.993 41 T CA -0.635 61.582 62.100 0.196 0.000 0.970 41 T CB 0.715 69.619 68.868 0.059 0.000 0.950 41 T HN 0.251 nan 8.240 nan 0.000 0.441 42 Y N 0.802 121.282 120.300 0.300 0.000 2.509 42 Y HA 0.508 5.064 4.550 0.009 0.000 0.341 42 Y C 0.167 176.314 175.900 0.412 0.000 1.038 42 Y CA -1.388 56.908 58.100 0.326 0.000 1.089 42 Y CB 1.211 39.790 38.460 0.199 0.000 1.241 42 Y HN 0.460 nan 8.280 nan 0.000 0.468 43 D N 0.800 121.497 120.400 0.495 0.000 2.329 43 D HA 0.433 5.079 4.640 0.010 0.000 0.232 43 D C 0.195 176.635 176.300 0.233 0.000 1.088 43 D CA -0.134 54.075 54.000 0.349 0.000 0.835 43 D CB 1.643 42.390 40.800 -0.088 0.000 1.078 43 D HN 0.682 nan 8.370 nan 0.000 0.495 44 A N 3.879 126.846 122.820 0.246 0.000 2.218 44 A HA 0.061 4.387 4.320 0.010 0.000 0.209 44 A C 0.942 178.589 177.584 0.106 0.000 1.168 44 A CA 0.179 52.322 52.037 0.178 0.000 0.804 44 A CB -0.309 18.834 19.000 0.237 0.000 0.834 44 A HN 0.757 nan 8.150 nan 0.000 0.482 45 K N -2.688 117.750 120.400 0.064 0.000 3.129 45 K HA -0.275 4.051 4.320 0.010 0.000 0.273 45 K C -0.438 176.129 176.600 -0.056 0.000 1.123 45 K CA 0.695 56.931 56.287 -0.086 0.000 0.800 45 K CB -2.200 30.276 32.500 -0.040 0.000 1.238 45 K HN 0.559 nan 8.250 nan 0.000 0.492 46 Y N -3.139 117.245 120.300 0.139 0.000 4.841 46 Y HA -0.332 4.223 4.550 0.010 0.000 0.242 46 Y C 0.699 176.580 175.900 -0.031 0.000 1.002 46 Y CA 1.337 59.479 58.100 0.070 0.000 2.011 46 Y CB -1.892 36.605 38.460 0.062 0.000 1.554 46 Y HN 0.323 nan 8.280 nan 0.000 0.618 47 R N -0.531 120.009 120.500 0.067 0.000 2.843 47 R HA 0.680 5.025 4.340 0.010 0.000 0.232 47 R C 1.252 177.435 176.300 -0.195 0.000 1.305 47 R CA 0.180 56.255 56.100 -0.042 0.000 1.096 47 R CB 0.727 31.030 30.300 0.004 0.000 1.455 47 R HN 0.167 nan 8.270 nan 0.000 0.520 48 T N -3.243 111.196 114.554 -0.192 0.000 3.132 48 T HA 0.047 4.403 4.350 0.010 0.000 0.274 48 T C 0.381 175.122 174.700 0.069 0.000 1.011 48 T CA -0.490 61.482 62.100 -0.213 0.000 0.899 48 T CB -0.104 68.606 68.868 -0.263 0.000 1.089 48 T HN 0.644 nan 8.240 nan 0.000 0.543 49 T N 1.715 116.291 114.554 0.036 0.000 2.832 49 T HA 0.669 5.025 4.350 0.010 0.000 0.296 49 T C -0.178 174.553 174.700 0.051 0.000 0.968 49 T CA -0.751 61.374 62.100 0.041 0.000 1.107 49 T CB 0.877 69.754 68.868 0.015 0.000 0.916 49 T HN 0.293 nan 8.240 nan 0.000 0.517 50 L N 4.605 125.839 121.223 0.017 0.000 2.342 50 L HA 0.462 4.808 4.340 0.010 0.000 0.271 50 L C -0.946 175.851 176.870 -0.122 0.000 1.008 50 L CA -2.243 52.569 54.840 -0.046 0.000 0.818 50 L CB 2.307 44.318 42.059 -0.081 0.000 1.296 50 L HN 0.560 nan 8.230 nan 0.000 0.427 51 P HA 0.170 nan 4.420 nan 0.000 0.251 51 P C 0.563 177.798 177.300 -0.109 0.000 1.223 51 P CA 0.608 63.524 63.100 -0.307 0.000 0.796 51 P CB 0.965 32.160 31.700 -0.841 0.000 1.068 52 G N 0.395 109.183 108.800 -0.020 0.000 2.484 52 G HA2 -0.150 3.816 3.960 0.010 0.000 0.225 52 G HA3 -0.150 3.816 3.960 0.010 0.000 0.225 52 G C -0.798 174.229 174.900 0.212 0.000 1.250 52 G CA -0.246 44.914 45.100 0.100 0.000 0.926 52 G HN 0.298 nan 8.290 nan 0.000 0.581 53 S N 0.030 115.875 115.700 0.242 0.000 2.489 53 S HA 0.584 5.060 4.470 0.010 0.000 0.291 53 S C 0.168 174.939 174.600 0.285 0.000 1.151 53 S CA -0.450 57.888 58.200 0.230 0.000 1.082 53 S CB 1.758 64.995 63.200 0.061 0.000 1.019 53 S HN 1.214 nan 8.310 nan 0.000 0.492 54 L N 4.386 125.710 121.223 0.169 0.000 2.601 54 L HA 0.034 4.380 4.340 0.010 0.000 0.277 54 L C 0.058 177.018 176.870 0.150 0.000 1.219 54 L CA 0.243 54.990 54.840 -0.156 0.000 0.915 54 L CB -0.029 41.947 42.059 -0.138 0.000 1.160 54 L HN 0.760 nan 8.230 nan 0.000 0.494 55 W N 6.935 128.218 121.300 -0.027 0.000 2.397 55 W HA 0.388 5.054 4.660 0.010 0.000 0.327 55 W C -0.515 176.036 176.519 0.054 0.000 1.421 55 W CA -0.210 57.162 57.345 0.044 0.000 1.288 55 W CB 0.536 29.997 29.460 0.003 0.000 1.312 55 W HN 0.731 nan 8.180 nan 0.000 0.559 56 A N 5.898 128.623 122.820 -0.158 0.000 2.343 56 A HA 0.424 4.750 4.320 0.010 0.000 0.316 56 A C -1.129 176.315 177.584 -0.233 0.000 1.104 56 A CA -0.561 51.224 52.037 -0.419 0.000 0.768 56 A CB 1.476 20.006 19.000 -0.783 0.000 1.213 56 A HN 0.606 nan 8.150 nan 0.000 0.456 57 D N 1.878 122.269 120.400 -0.015 0.000 2.879 57 D HA 0.515 5.161 4.640 0.010 0.000 0.236 57 D C 0.663 177.109 176.300 0.243 0.000 1.171 57 D CA 0.119 54.149 54.000 0.051 0.000 0.868 57 D CB 2.420 43.117 40.800 -0.171 0.000 1.598 57 D HN 0.426 nan 8.370 nan 0.000 0.497 58 A N 2.825 125.785 122.820 0.234 0.000 2.016 58 A HA -0.074 4.252 4.320 0.010 0.000 0.217 58 A C 1.079 178.836 177.584 0.288 0.000 1.162 58 A CA 1.483 53.693 52.037 0.289 0.000 0.662 58 A CB 0.016 19.124 19.000 0.180 0.000 0.812 58 A HN 0.632 nan 8.150 nan 0.000 0.450 59 D N -3.792 116.659 120.400 0.085 0.000 2.503 59 D HA 0.075 4.721 4.640 0.010 0.000 0.218 59 D C 0.343 176.386 176.300 -0.428 0.000 1.183 59 D CA 0.108 54.082 54.000 -0.043 0.000 0.827 59 D CB -0.631 40.142 40.800 -0.045 0.000 1.034 59 D HN 0.103 nan 8.370 nan 0.000 0.510 60 N N 0.044 118.375 118.700 -0.615 0.000 2.828 60 N HA -0.201 4.545 4.740 0.010 0.000 0.248 60 N C -1.111 174.151 175.510 -0.413 0.000 1.044 60 N CA 0.857 53.488 53.050 -0.698 0.000 0.851 60 N CB -1.112 36.641 38.487 -1.224 0.000 1.136 60 N HN 0.554 nan 8.380 nan 0.000 0.572 61 Q N -0.697 118.806 119.800 -0.495 0.000 2.333 61 Q HA 0.494 4.840 4.340 0.010 0.000 0.267 61 Q C -0.699 174.976 176.000 -0.541 0.000 1.012 61 Q CA -0.433 55.186 55.803 -0.307 0.000 0.824 61 Q CB 0.861 29.615 28.738 0.028 0.000 1.290 61 Q HN 0.220 nan 8.270 nan 0.000 0.449 62 F N 2.060 121.706 119.950 -0.508 0.000 2.542 62 F HA 0.326 4.859 4.527 0.010 0.000 0.323 62 F C -0.302 175.228 175.800 -0.449 0.000 1.411 62 F CA -0.312 57.472 58.000 -0.359 0.000 1.124 62 F CB 0.363 39.151 39.000 -0.354 0.000 1.331 62 F HN 0.549 nan 8.300 nan 0.000 0.560 63 F N 0.386 120.398 119.950 0.103 0.000 2.661 63 F HA 0.458 4.990 4.527 0.009 0.000 0.306 63 F C 1.353 177.204 175.800 0.086 0.000 1.094 63 F CA -0.554 57.491 58.000 0.074 0.000 1.254 63 F CB -0.213 38.809 39.000 0.037 0.000 1.040 63 F HN 0.158 nan 8.300 nan 0.000 0.562 64 A N -0.280 122.689 122.820 0.247 0.000 2.351 64 A HA 0.331 4.656 4.320 0.010 0.000 0.257 64 A C 1.631 179.355 177.584 0.234 0.000 1.087 64 A CA 0.137 52.313 52.037 0.231 0.000 0.798 64 A CB 0.295 19.438 19.000 0.238 0.000 1.033 64 A HN 0.181 nan 8.150 nan 0.000 0.488 65 S N -0.470 115.362 115.700 0.220 0.000 2.372 65 S HA -0.229 4.246 4.470 0.010 0.000 0.227 65 S C 1.705 176.480 174.600 0.292 0.000 1.044 65 S CA 2.323 60.655 58.200 0.220 0.000 1.050 65 S CB -0.629 62.695 63.200 0.206 0.000 0.901 65 S HN 0.759 nan 8.310 nan 0.000 0.447 66 Y N 2.202 122.645 120.300 0.238 0.000 2.274 66 Y HA -0.148 4.408 4.550 0.010 0.000 0.290 66 Y C 1.761 177.962 175.900 0.502 0.000 1.145 66 Y CA 1.493 59.805 58.100 0.353 0.000 1.203 66 Y CB -0.225 38.373 38.460 0.231 0.000 0.984 66 Y HN 0.228 nan 8.280 nan 0.000 0.533 67 D N -0.291 120.360 120.400 0.417 0.000 2.224 67 D HA -0.092 4.554 4.640 0.010 0.000 0.205 67 D C 2.265 178.504 176.300 -0.103 0.000 0.965 67 D CA 1.082 55.212 54.000 0.217 0.000 0.852 67 D CB -0.479 40.477 40.800 0.261 0.000 0.947 67 D HN 0.449 nan 8.370 nan 0.000 0.494 68 A N 1.671 124.477 122.820 -0.024 0.000 1.908 68 A HA -0.128 4.198 4.320 0.010 0.000 0.218 68 A C -0.163 177.290 177.584 -0.219 0.000 1.181 68 A CA 1.312 53.287 52.037 -0.104 0.000 0.627 68 A CB -1.468 17.523 19.000 -0.015 0.000 0.818 68 A HN 0.194 nan 8.150 nan 0.000 0.445 69 P HA -0.093 nan 4.420 nan 0.000 0.217 69 P C 1.675 178.707 177.300 -0.447 0.000 1.150 69 P CA 1.801 64.697 63.100 -0.340 0.000 0.832 69 P CB -0.075 31.357 31.700 -0.447 0.000 0.787 70 A N -0.656 121.792 122.820 -0.620 0.000 1.898 70 A HA -0.130 4.196 4.320 0.010 0.000 0.216 70 A C 2.321 179.538 177.584 -0.611 0.000 1.181 70 A CA 1.546 53.121 52.037 -0.769 0.000 0.620 70 A CB -1.670 16.335 19.000 -1.659 0.000 0.819 70 A HN 0.007 nan 8.150 nan 0.000 0.442 71 V N 0.610 120.177 119.914 -0.577 0.000 2.287 71 V HA -0.256 3.869 4.120 0.010 0.000 0.248 71 V C 2.184 178.056 176.094 -0.370 0.000 1.053 71 V CA 2.443 64.452 62.300 -0.484 0.000 1.027 71 V CB -0.705 30.868 31.823 -0.416 0.000 0.646 71 V HN 0.497 nan 8.190 nan 0.000 0.447 72 D N -0.087 120.088 120.400 -0.376 0.000 2.123 72 D HA -0.030 4.616 4.640 0.010 0.000 0.200 72 D C 2.233 178.354 176.300 -0.299 0.000 0.976 72 D CA 1.440 55.180 54.000 -0.433 0.000 0.831 72 D CB -0.294 40.344 40.800 -0.270 0.000 0.974 72 D HN 0.403 nan 8.370 nan 0.000 0.469 73 A N 0.310 122.954 122.820 -0.293 0.000 1.908 73 A HA -0.252 4.074 4.320 0.010 0.000 0.218 73 A C 2.050 179.613 177.584 -0.035 0.000 1.181 73 A CA 1.889 53.778 52.037 -0.248 0.000 0.627 73 A CB -0.832 17.971 19.000 -0.329 0.000 0.818 73 A HN 0.269 nan 8.150 nan 0.000 0.445 74 H N -2.387 116.567 119.070 -0.193 0.000 2.299 74 H HA -0.150 4.412 4.556 0.010 0.000 0.302 74 H C 1.872 177.130 175.328 -0.116 0.000 1.078 74 H CA 2.199 58.156 56.048 -0.153 0.000 1.323 74 H CB -0.460 29.145 29.762 -0.261 0.000 1.381 74 H HN 0.560 nan 8.280 nan 0.000 0.498 75 Y N -0.469 119.680 120.300 -0.251 0.000 2.200 75 Y HA -0.257 4.299 4.550 0.009 0.000 0.290 75 Y C 1.641 177.430 175.900 -0.185 0.000 1.137 75 Y CA 1.614 59.530 58.100 -0.308 0.000 1.163 75 Y CB -0.385 37.810 38.460 -0.442 0.000 0.988 75 Y HN 0.228 nan 8.280 nan 0.000 0.518 76 Y N -0.500 119.861 120.300 0.101 0.000 2.395 76 Y HA 0.025 4.581 4.550 0.009 0.000 0.293 76 Y C 2.515 178.433 175.900 0.029 0.000 1.123 76 Y CA 0.361 58.500 58.100 0.064 0.000 1.227 76 Y CB -1.246 37.260 38.460 0.078 0.000 1.012 76 Y HN 0.235 nan 8.280 nan 0.000 0.552 77 A N 0.157 123.068 122.820 0.152 0.000 1.933 77 A HA -0.121 4.205 4.320 0.010 0.000 0.218 77 A C 2.635 180.265 177.584 0.078 0.000 1.175 77 A CA 1.822 53.943 52.037 0.140 0.000 0.628 77 A CB -1.342 17.734 19.000 0.127 0.000 0.814 77 A HN 0.444 nan 8.150 nan 0.000 0.444 78 G N -0.706 108.044 108.800 -0.084 0.000 2.402 78 G HA2 -0.062 3.904 3.960 0.010 0.000 0.216 78 G HA3 -0.062 3.904 3.960 0.010 0.000 0.216 78 G C 1.485 176.383 174.900 -0.003 0.000 1.162 78 G CA 1.115 46.144 45.100 -0.119 0.000 0.777 78 G HN 0.309 nan 8.290 nan 0.000 0.539 79 V N 1.169 121.061 119.914 -0.037 0.000 2.343 79 V HA -0.189 3.936 4.120 0.010 0.000 0.247 79 V C 3.154 179.378 176.094 0.217 0.000 1.051 79 V CA 2.344 64.707 62.300 0.105 0.000 1.036 79 V CB -0.905 31.019 31.823 0.170 0.000 0.654 79 V HN 0.385 nan 8.190 nan 0.000 0.451 80 T N -0.957 113.725 114.554 0.214 0.000 2.746 80 T HA -0.233 4.123 4.350 0.010 0.000 0.267 80 T C 1.717 176.607 174.700 0.316 0.000 1.039 80 T CA 1.955 64.203 62.100 0.247 0.000 1.142 80 T CB -0.405 68.623 68.868 0.266 0.000 0.866 80 T HN 0.588 nan 8.240 nan 0.000 0.444 81 Y N 2.459 122.859 120.300 0.167 0.000 2.114 81 Y HA -0.243 4.314 4.550 0.011 0.000 0.282 81 Y C 1.994 177.951 175.900 0.095 0.000 1.165 81 Y CA 1.764 59.940 58.100 0.127 0.000 1.148 81 Y CB -0.396 38.090 38.460 0.043 0.000 0.972 81 Y HN 0.126 nan 8.280 nan 0.000 0.504 82 D N -1.091 119.442 120.400 0.221 0.000 2.178 82 D HA -0.210 4.435 4.640 0.010 0.000 0.201 82 D C 1.841 178.096 176.300 -0.075 0.000 0.980 82 D CA 1.533 55.613 54.000 0.132 0.000 0.842 82 D CB -0.703 40.249 40.800 0.253 0.000 0.948 82 D HN 0.568 nan 8.370 nan 0.000 0.472 83 Y N 0.175 120.301 120.300 -0.290 0.000 2.133 83 Y HA -0.275 4.280 4.550 0.009 0.000 0.287 83 Y C 1.993 177.550 175.900 -0.571 0.000 1.134 83 Y CA 1.483 59.105 58.100 -0.797 0.000 1.133 83 Y CB -0.632 37.363 38.460 -0.774 0.000 0.987 83 Y HN -0.087 nan 8.280 nan 0.000 0.502 84 Y N 1.010 121.086 120.300 -0.372 0.000 2.224 84 Y HA -0.211 4.345 4.550 0.011 0.000 0.289 84 Y C 2.690 178.291 175.900 -0.499 0.000 1.146 84 Y CA 2.136 59.973 58.100 -0.438 0.000 1.182 84 Y CB -0.519 37.798 38.460 -0.238 0.000 0.983 84 Y HN 0.183 nan 8.280 nan 0.000 0.524 85 K N -0.059 120.127 120.400 -0.357 0.000 2.031 85 K HA -0.146 4.180 4.320 0.010 0.000 0.205 85 K C 1.656 178.076 176.600 -0.301 0.000 1.049 85 K CA 1.603 57.676 56.287 -0.357 0.000 0.939 85 K CB -0.080 32.148 32.500 -0.454 0.000 0.717 85 K HN 0.178 nan 8.250 nan 0.000 0.438 86 N N 0.217 118.734 118.700 -0.305 0.000 2.270 86 N HA -0.085 4.661 4.740 0.010 0.000 0.181 86 N C 1.667 176.962 175.510 -0.359 0.000 1.016 86 N CA 0.969 53.875 53.050 -0.239 0.000 0.870 86 N CB 0.162 38.590 38.487 -0.099 0.000 0.979 86 N HN 0.049 nan 8.380 nan 0.000 0.431 87 V N 0.028 119.552 119.914 -0.650 0.000 2.795 87 V HA 0.001 4.127 4.120 0.010 0.000 0.243 87 V C 1.016 176.531 176.094 -0.965 0.000 1.069 87 V CA 0.968 62.751 62.300 -0.862 0.000 1.089 87 V CB -0.147 30.869 31.823 -1.345 0.000 0.756 87 V HN 0.341 nan 8.190 nan 0.000 0.471 88 H N -0.793 117.909 119.070 -0.613 0.000 2.784 88 H HA 0.268 4.831 4.556 0.011 0.000 0.273 88 H C 0.821 175.895 175.328 -0.424 0.000 1.112 88 H CA 0.063 55.722 56.048 -0.649 0.000 1.162 88 H CB 0.151 29.177 29.762 -1.227 0.000 1.586 88 H HN 0.393 nan 8.280 nan 0.000 0.548 89 N N 1.642 120.193 118.700 -0.248 0.000 2.721 89 N HA -0.223 4.523 4.740 0.010 0.000 0.249 89 N C -0.230 175.203 175.510 -0.127 0.000 1.072 89 N CA 0.343 53.297 53.050 -0.159 0.000 0.710 89 N CB -0.803 37.624 38.487 -0.101 0.000 0.993 89 N HN 0.418 nan 8.380 nan 0.000 0.547 90 R N 0.580 120.984 120.500 -0.158 0.000 2.387 90 R HA 0.445 4.791 4.340 0.010 0.000 0.314 90 R C -0.512 175.655 176.300 -0.220 0.000 0.958 90 R CA -0.702 55.325 56.100 -0.121 0.000 0.846 90 R CB 0.647 30.917 30.300 -0.049 0.000 1.147 90 R HN 0.208 nan 8.270 nan 0.000 0.447 91 L N 4.302 125.407 121.223 -0.196 0.000 2.270 91 L HA 0.257 4.603 4.340 0.010 0.000 0.286 91 L C 0.533 177.293 176.870 -0.184 0.000 1.059 91 L CA -0.156 54.557 54.840 -0.213 0.000 0.839 91 L CB 0.993 42.999 42.059 -0.087 0.000 1.221 91 L HN 0.961 nan 8.230 nan 0.000 0.431 92 S N 1.887 117.464 115.700 -0.205 0.000 3.381 92 S HA -0.302 4.173 4.470 0.010 0.000 0.636 92 S C 0.827 175.252 174.600 -0.292 0.000 2.614 92 S CA 1.327 59.462 58.200 -0.110 0.000 2.810 92 S CB -0.415 62.712 63.200 -0.121 0.000 0.331 92 S HN 0.728 nan 8.310 nan 0.000 1.788 93 Y N 0.834 120.977 120.300 -0.261 0.000 2.475 93 Y HA 0.268 4.824 4.550 0.009 0.000 0.289 93 Y C 1.762 177.365 175.900 -0.496 0.000 1.121 93 Y CA 1.032 58.884 58.100 -0.413 0.000 1.257 93 Y CB -0.474 37.737 38.460 -0.415 0.000 1.026 93 Y HN 0.577 nan 8.280 nan 0.000 0.555 94 D N -0.528 119.409 120.400 -0.771 0.000 2.349 94 D HA 0.159 4.805 4.640 0.010 0.000 0.214 94 D C 1.819 177.901 176.300 -0.363 0.000 1.063 94 D CA 0.442 53.966 54.000 -0.794 0.000 0.847 94 D CB -0.054 40.081 40.800 -1.107 0.000 0.933 94 D HN 0.479 nan 8.370 nan 0.000 0.513 95 G N 1.053 109.673 108.800 -0.301 0.000 2.184 95 G HA2 -0.355 3.610 3.960 0.010 0.000 0.264 95 G HA3 -0.355 3.610 3.960 0.010 0.000 0.264 95 G C 0.619 175.431 174.900 -0.148 0.000 0.975 95 G CA 0.392 45.387 45.100 -0.175 0.000 0.642 95 G HN 0.520 nan 8.290 nan 0.000 0.536 96 N N 0.554 119.138 118.700 -0.192 0.000 2.365 96 N HA 0.204 4.949 4.740 0.010 0.000 0.257 96 N C 0.817 176.254 175.510 -0.121 0.000 1.287 96 N CA 0.135 53.109 53.050 -0.127 0.000 0.882 96 N CB -0.139 38.287 38.487 -0.102 0.000 1.250 96 N HN 0.196 nan 8.380 nan 0.000 0.507 97 N N -0.161 118.464 118.700 -0.125 0.000 2.747 97 N HA -0.173 4.573 4.740 0.010 0.000 0.249 97 N C -0.572 174.875 175.510 -0.104 0.000 1.107 97 N CA 0.868 53.894 53.050 -0.041 0.000 0.707 97 N CB -1.588 36.913 38.487 0.023 0.000 1.054 97 N HN 0.500 nan 8.380 nan 0.000 0.555 98 A N -0.022 122.628 122.820 -0.283 0.000 2.561 98 A HA 0.461 4.787 4.320 0.010 0.000 0.234 98 A C 1.102 178.617 177.584 -0.115 0.000 1.055 98 A CA 0.573 52.434 52.037 -0.294 0.000 0.756 98 A CB 0.228 18.806 19.000 -0.704 0.000 0.986 98 A HN 0.652 nan 8.150 nan 0.000 0.505 99 A N 2.106 124.972 122.820 0.077 0.000 2.511 99 A HA 0.454 4.780 4.320 0.010 0.000 0.242 99 A C 0.103 177.920 177.584 0.389 0.000 1.069 99 A CA 0.088 52.291 52.037 0.276 0.000 0.763 99 A CB -0.272 18.927 19.000 0.331 0.000 1.001 99 A HN 0.724 nan 8.150 nan 0.000 0.498 100 I N 3.187 124.016 120.570 0.432 0.000 2.312 100 I HA 0.295 4.471 4.170 0.010 0.000 0.290 100 I C 0.367 176.784 176.117 0.500 0.000 1.008 100 I CA -0.041 61.562 61.300 0.505 0.000 1.226 100 I CB 0.999 39.237 38.000 0.397 0.000 1.371 100 I HN 0.673 nan 8.210 nan 0.000 0.468 101 R N 4.477 125.255 120.500 0.464 0.000 2.514 101 R HA 0.716 5.062 4.340 0.010 0.000 0.301 101 R C -0.961 175.541 176.300 0.338 0.000 0.962 101 R CA -0.714 55.654 56.100 0.447 0.000 0.882 101 R CB 2.142 32.615 30.300 0.288 0.000 1.143 101 R HN 0.483 nan 8.270 nan 0.000 0.452 102 S N 0.587 116.534 115.700 0.412 0.000 2.536 102 S HA 0.436 4.912 4.470 0.010 0.000 0.287 102 S C -0.920 173.894 174.600 0.356 0.000 1.101 102 S CA -0.774 57.630 58.200 0.341 0.000 0.950 102 S CB 2.205 65.659 63.200 0.422 0.000 1.056 102 S HN 0.466 nan 8.310 nan 0.000 0.481 103 S N 1.773 117.597 115.700 0.207 0.000 2.473 103 S HA 0.727 5.203 4.470 0.010 0.000 0.307 103 S C 0.055 174.811 174.600 0.259 0.000 1.094 103 S CA -0.742 57.600 58.200 0.236 0.000 1.070 103 S CB 1.373 64.632 63.200 0.098 0.000 1.019 103 S HN 0.684 nan 8.310 nan 0.000 0.480 104 V N 0.338 120.408 119.914 0.260 0.000 3.234 104 V HA 0.655 4.781 4.120 0.010 0.000 0.317 104 V C 0.118 176.317 176.094 0.175 0.000 1.147 104 V CA -0.749 61.640 62.300 0.147 0.000 1.037 104 V CB 0.513 32.262 31.823 -0.123 0.000 1.148 104 V HN 0.977 nan 8.190 nan 0.000 0.455 105 H N -1.557 117.622 119.070 0.183 0.000 2.741 105 H HA -0.221 4.341 4.556 0.010 0.000 0.305 105 H C -0.458 175.011 175.328 0.235 0.000 1.169 105 H CA 1.229 57.371 56.048 0.156 0.000 1.144 105 H CB -1.736 27.961 29.762 -0.107 0.000 1.397 105 H HN 0.904 nan 8.280 nan 0.000 0.409 106 Y N 1.127 121.552 120.300 0.210 0.000 2.436 106 Y HA 0.312 4.868 4.550 0.010 0.000 0.336 106 Y C 1.123 177.098 175.900 0.124 0.000 1.049 106 Y CA 1.167 59.333 58.100 0.110 0.000 1.294 106 Y CB 0.546 38.998 38.460 -0.013 0.000 1.179 106 Y HN 0.518 nan 8.280 nan 0.000 0.520 107 S N 3.509 118.967 115.700 -0.404 0.000 3.443 107 S HA -0.260 4.216 4.470 0.010 0.000 0.635 107 S C -0.942 173.706 174.600 0.081 0.000 2.555 107 S CA 0.766 58.789 58.200 -0.296 0.000 2.778 107 S CB -0.613 62.253 63.200 -0.556 0.000 0.331 107 S HN 0.874 nan 8.310 nan 0.000 1.765 108 Q N 0.265 120.111 119.800 0.076 0.000 2.330 108 Q HA 0.514 4.860 4.340 0.010 0.000 0.269 108 Q C 0.655 176.739 176.000 0.138 0.000 1.022 108 Q CA -0.030 55.821 55.803 0.080 0.000 0.796 108 Q CB 1.509 30.231 28.738 -0.027 0.000 1.271 108 Q HN 1.716 nan 8.270 nan 0.000 0.450 109 G N 1.908 110.804 108.800 0.160 0.000 2.225 109 G HA2 -0.343 3.623 3.960 0.010 0.000 0.267 109 G HA3 -0.343 3.623 3.960 0.010 0.000 0.267 109 G C -0.552 174.485 174.900 0.228 0.000 1.024 109 G CA 0.234 45.433 45.100 0.164 0.000 0.784 109 G HN 0.641 nan 8.290 nan 0.000 0.507 110 Y N 1.429 121.822 120.300 0.156 0.000 2.486 110 Y HA 0.410 4.966 4.550 0.009 0.000 0.348 110 Y C 0.670 176.665 175.900 0.158 0.000 1.000 110 Y CA -1.056 57.150 58.100 0.177 0.000 1.253 110 Y CB 0.416 39.033 38.460 0.261 0.000 1.140 110 Y HN 0.130 nan 8.280 nan 0.000 0.526 111 N N 6.639 125.198 118.700 -0.235 0.000 3.091 111 N HA 0.045 4.791 4.740 0.010 0.000 0.301 111 N C -0.844 174.369 175.510 -0.496 0.000 1.325 111 N CA 0.164 53.120 53.050 -0.157 0.000 1.143 111 N CB -0.553 38.041 38.487 0.179 0.000 1.450 111 N HN 0.766 nan 8.380 nan 0.000 0.542 112 N N -0.528 117.833 118.700 -0.565 0.000 3.185 112 N HA 0.486 5.232 4.740 0.010 0.000 0.238 112 N C -2.108 173.415 175.510 0.022 0.000 1.451 112 N CA -0.478 52.336 53.050 -0.393 0.000 0.888 112 N CB 1.632 39.846 38.487 -0.455 0.000 1.413 112 N HN 0.050 nan 8.380 nan 0.000 0.511 113 A N 0.813 123.702 122.820 0.115 0.000 2.549 113 A HA 0.803 5.128 4.320 0.010 0.000 0.297 113 A C -1.763 175.948 177.584 0.212 0.000 1.061 113 A CA -0.475 51.609 52.037 0.079 0.000 0.690 113 A CB 0.840 19.825 19.000 -0.025 0.000 1.287 113 A HN 0.625 nan 8.150 nan 0.000 0.402 114 F N -1.643 118.212 119.950 -0.158 0.000 2.741 114 F HA 0.684 5.216 4.527 0.009 0.000 0.311 114 F C -1.174 174.597 175.800 -0.050 0.000 1.149 114 F CA -1.524 56.450 58.000 -0.043 0.000 0.930 114 F CB 0.992 39.955 39.000 -0.063 0.000 1.312 114 F HN 0.779 nan 8.300 nan 0.000 0.450 115 W N 4.819 126.131 121.300 0.021 0.000 2.331 115 W HA 0.289 4.955 4.660 0.011 0.000 0.306 115 W C -0.327 176.198 176.519 0.010 0.000 1.162 115 W CA -0.468 56.833 57.345 -0.072 0.000 1.232 115 W CB 1.568 31.014 29.460 -0.025 0.000 1.235 115 W HN 0.834 nan 8.180 nan 0.000 0.479 116 N N 4.199 122.512 118.700 -0.645 0.000 2.276 116 N HA 0.127 4.873 4.740 0.010 0.000 0.212 116 N C 1.055 176.260 175.510 -0.508 0.000 1.127 116 N CA 0.500 53.342 53.050 -0.347 0.000 0.834 116 N CB 0.263 38.624 38.487 -0.211 0.000 1.014 116 N HN 0.764 nan 8.380 nan 0.000 0.491 117 G N -1.158 107.124 108.800 -0.864 0.000 2.254 117 G HA2 -0.276 3.690 3.960 0.010 0.000 0.225 117 G HA3 -0.276 3.690 3.960 0.010 0.000 0.225 117 G C 0.852 175.519 174.900 -0.388 0.000 1.003 117 G CA 0.367 45.268 45.100 -0.332 0.000 0.622 117 G HN 0.431 nan 8.290 nan 0.000 0.507 118 S N -0.077 115.068 115.700 -0.926 0.000 2.727 118 S HA 0.414 4.890 4.470 0.010 0.000 0.249 118 S C 0.281 174.308 174.600 -0.955 0.000 1.079 118 S CA 1.013 58.853 58.200 -0.601 0.000 0.912 118 S CB 0.968 63.959 63.200 -0.348 0.000 0.861 118 S HN 1.109 nan 8.310 nan 0.000 0.484 119 E N -0.153 119.122 120.200 -1.542 0.000 2.429 119 E HA 0.524 4.880 4.350 0.010 0.000 0.280 119 E C -1.440 174.746 176.600 -0.689 0.000 1.068 119 E CA -0.832 55.063 56.400 -0.842 0.000 0.837 119 E CB 0.749 30.207 29.700 -0.404 0.000 1.357 119 E HN -0.025 nan 8.360 nan 0.000 0.455 120 M N 1.349 120.865 119.600 -0.140 0.000 2.274 120 M HA 0.424 4.910 4.480 0.010 0.000 0.344 120 M C -1.153 174.846 176.300 -0.501 0.000 1.161 120 M CA -0.587 54.592 55.300 -0.202 0.000 1.126 120 M CB 1.723 34.355 32.600 0.053 0.000 1.522 120 M HN 0.420 nan 8.290 nan 0.000 0.461 121 V N 3.498 122.855 119.914 -0.928 0.000 2.577 121 V HA 0.442 4.568 4.120 0.010 0.000 0.303 121 V C -1.538 173.984 176.094 -0.953 0.000 1.042 121 V CA -0.775 60.918 62.300 -1.011 0.000 0.872 121 V CB 1.602 32.374 31.823 -1.752 0.000 0.998 121 V HN 0.639 nan 8.190 nan 0.000 0.423 122 Y N 2.058 122.258 120.300 -0.167 0.000 2.350 122 Y HA 0.712 5.267 4.550 0.009 0.000 0.338 122 Y C 0.845 176.849 175.900 0.174 0.000 0.961 122 Y CA -0.487 57.617 58.100 0.007 0.000 1.100 122 Y CB 2.107 40.567 38.460 -0.000 0.000 1.179 122 Y HN 0.759 nan 8.280 nan 0.000 0.454 123 G N 1.010 110.088 108.800 0.463 0.000 2.616 123 G HA2 0.108 4.074 3.960 0.010 0.000 0.268 123 G HA3 0.108 4.074 3.960 0.010 0.000 0.268 123 G C 0.091 175.193 174.900 0.337 0.000 1.213 123 G CA -0.438 44.991 45.100 0.549 0.000 0.926 123 G HN 0.674 nan 8.290 nan 0.000 0.523 124 D N -0.384 120.219 120.400 0.339 0.000 2.350 124 D HA 0.234 4.880 4.640 0.010 0.000 0.213 124 D C 1.560 177.998 176.300 0.231 0.000 1.031 124 D CA 1.215 55.378 54.000 0.272 0.000 0.861 124 D CB 0.254 41.272 40.800 0.364 0.000 0.926 124 D HN 0.903 nan 8.370 nan 0.000 0.520 125 G N 2.205 111.141 108.800 0.227 0.000 2.787 125 G HA2 -0.221 3.745 3.960 0.010 0.000 0.685 125 G HA3 -0.221 3.745 3.960 0.010 0.000 0.685 125 G C 0.145 175.165 174.900 0.199 0.000 1.437 125 G CA -0.010 45.231 45.100 0.234 0.000 0.872 125 G HN 0.180 nan 8.290 nan 0.000 0.566 126 D N -0.468 120.037 120.400 0.175 0.000 2.328 126 D HA 0.391 5.037 4.640 0.010 0.000 0.221 126 D C 1.870 178.223 176.300 0.088 0.000 1.072 126 D CA 1.089 55.158 54.000 0.116 0.000 0.850 126 D CB -0.127 40.727 40.800 0.089 0.000 0.922 126 D HN 2.168 nan 8.370 nan 0.000 0.516 127 G N -1.229 107.633 108.800 0.103 0.000 2.225 127 G HA2 -0.376 3.590 3.960 0.010 0.000 0.254 127 G HA3 -0.376 3.590 3.960 0.010 0.000 0.254 127 G C 1.070 175.983 174.900 0.022 0.000 0.988 127 G CA 1.092 46.234 45.100 0.070 0.000 0.625 127 G HN 0.814 nan 8.290 nan 0.000 0.527 128 Q N -1.607 118.192 119.800 -0.000 0.000 2.606 128 Q HA 0.410 4.756 4.340 0.010 0.000 0.215 128 Q C 2.471 178.373 176.000 -0.163 0.000 0.908 128 Q CA 1.838 57.603 55.803 -0.064 0.000 0.908 128 Q CB -0.564 28.146 28.738 -0.046 0.000 1.120 128 Q HN 0.696 nan 8.270 nan 0.000 0.628 129 T N -0.066 114.394 114.554 -0.158 0.000 2.942 129 T HA 0.307 4.663 4.350 0.010 0.000 0.265 129 T C -0.507 173.876 174.700 -0.529 0.000 1.062 129 T CA 0.832 62.715 62.100 -0.362 0.000 1.139 129 T CB -0.103 68.668 68.868 -0.162 0.000 0.883 129 T HN 0.323 nan 8.240 nan 0.000 0.468 130 F N -0.224 119.696 119.950 -0.050 0.000 2.641 130 F HA 0.516 5.048 4.527 0.009 0.000 0.308 130 F C -0.426 175.395 175.800 0.034 0.000 1.105 130 F CA -2.063 55.948 58.000 0.019 0.000 0.964 130 F CB 1.432 40.477 39.000 0.075 0.000 1.294 130 F HN -0.075 nan 8.300 nan 0.000 0.442 131 I N -0.376 120.360 120.570 0.277 0.000 3.062 131 I HA 0.704 4.879 4.170 0.010 0.000 0.316 131 I C -2.674 173.563 176.117 0.200 0.000 1.041 131 I CA -2.886 58.530 61.300 0.194 0.000 1.069 131 I CB 1.246 39.325 38.000 0.132 0.000 1.300 131 I HN 0.240 nan 8.210 nan 0.000 0.518 132 P HA 0.010 nan 4.420 nan 0.000 0.260 132 P C 0.183 177.533 177.300 0.083 0.000 1.172 132 P CA 0.323 63.486 63.100 0.105 0.000 0.760 132 P CB 0.393 32.118 31.700 0.042 0.000 0.773 133 L N 3.193 124.472 121.223 0.092 0.000 2.376 133 L HA -0.126 4.219 4.340 0.010 0.000 0.219 133 L C 2.115 179.029 176.870 0.074 0.000 1.133 133 L CA 1.590 56.483 54.840 0.088 0.000 0.816 133 L CB -0.813 41.275 42.059 0.047 0.000 0.933 133 L HN 0.366 nan 8.230 nan 0.000 0.449 134 S N -1.293 114.336 115.700 -0.118 0.000 2.555 134 S HA -0.037 4.439 4.470 0.010 0.000 0.230 134 S C 2.047 176.628 174.600 -0.033 0.000 0.978 134 S CA 0.538 58.513 58.200 -0.374 0.000 0.934 134 S CB -0.724 61.987 63.200 -0.815 0.000 0.766 134 S HN 0.391 nan 8.310 nan 0.000 0.533 135 G N 1.270 110.086 108.800 0.027 0.000 2.498 135 G HA2 0.269 4.235 3.960 0.010 0.000 0.219 135 G HA3 0.269 4.235 3.960 0.010 0.000 0.219 135 G C 0.568 175.545 174.900 0.128 0.000 1.119 135 G CA 0.271 45.442 45.100 0.118 0.000 0.766 135 G HN 0.712 nan 8.290 nan 0.000 0.552 136 G N -0.148 108.685 108.800 0.055 0.000 2.347 136 G HA2 0.427 4.393 3.960 0.010 0.000 0.314 136 G HA3 0.427 4.393 3.960 0.010 0.000 0.314 136 G C 0.737 175.511 174.900 -0.211 0.000 1.126 136 G CA -0.683 44.390 45.100 -0.045 0.000 0.929 136 G HN 0.159 nan 8.290 nan 0.000 0.441 137 I N 1.907 122.157 120.570 -0.534 0.000 2.361 137 I HA -0.162 4.014 4.170 0.010 0.000 0.251 137 I C 2.170 178.129 176.117 -0.264 0.000 1.133 137 I CA 1.816 62.684 61.300 -0.719 0.000 1.413 137 I CB 0.188 37.628 38.000 -0.933 0.000 1.073 137 I HN 0.581 nan 8.210 nan 0.000 0.424 138 D N 0.321 120.619 120.400 -0.170 0.000 2.178 138 D HA -0.156 4.490 4.640 0.010 0.000 0.202 138 D C 2.076 178.396 176.300 0.034 0.000 0.974 138 D CA 1.146 55.106 54.000 -0.066 0.000 0.841 138 D CB -0.924 39.835 40.800 -0.068 0.000 0.953 138 D HN 0.307 nan 8.370 nan 0.000 0.478 139 V N 0.698 120.632 119.914 0.034 0.000 2.307 139 V HA -0.215 3.911 4.120 0.010 0.000 0.245 139 V C 2.824 179.053 176.094 0.224 0.000 1.045 139 V CA 1.311 63.673 62.300 0.102 0.000 1.024 139 V CB -0.414 31.472 31.823 0.105 0.000 0.651 139 V HN 0.129 nan 8.190 nan 0.000 0.449 140 V N 0.388 120.431 119.914 0.214 0.000 2.295 140 V HA -0.268 3.858 4.120 0.010 0.000 0.246 140 V C 2.683 178.930 176.094 0.255 0.000 1.049 140 V CA 2.202 64.693 62.300 0.318 0.000 1.024 140 V CB -1.132 30.844 31.823 0.254 0.000 0.648 140 V HN 0.564 nan 8.190 nan 0.000 0.447 141 A N -0.851 122.066 122.820 0.161 0.000 2.015 141 A HA -0.248 4.078 4.320 0.010 0.000 0.219 141 A C 2.056 179.741 177.584 0.170 0.000 1.163 141 A CA 1.915 54.043 52.037 0.153 0.000 0.646 141 A CB -0.831 18.203 19.000 0.056 0.000 0.806 141 A HN 0.803 nan 8.150 nan 0.000 0.448 142 H N -0.100 119.010 119.070 0.066 0.000 2.319 142 H HA -0.129 4.433 4.556 0.009 0.000 0.299 142 H C 1.929 177.245 175.328 -0.019 0.000 1.092 142 H CA 1.943 58.003 56.048 0.021 0.000 1.302 142 H CB 0.113 29.905 29.762 0.049 0.000 1.373 142 H HN 0.376 nan 8.280 nan 0.000 0.497 143 E N 0.313 120.701 120.200 0.313 0.000 2.072 143 E HA -0.143 4.213 4.350 0.010 0.000 0.191 143 E C 2.767 179.432 176.600 0.109 0.000 0.985 143 E CA 1.149 57.738 56.400 0.315 0.000 0.801 143 E CB -0.867 29.006 29.700 0.289 0.000 0.750 143 E HN 0.589 nan 8.360 nan 0.000 0.452 144 L N 0.808 122.076 121.223 0.076 0.000 2.131 144 L HA -0.051 4.295 4.340 0.010 0.000 0.210 144 L C 2.629 179.365 176.870 -0.223 0.000 1.092 144 L CA 2.424 57.212 54.840 -0.086 0.000 0.759 144 L CB -1.924 40.188 42.059 0.090 0.000 0.903 144 L HN 0.157 nan 8.230 nan 0.000 0.435 145 T N -1.777 112.716 114.554 -0.102 0.000 2.915 145 T HA -0.137 4.219 4.350 0.010 0.000 0.269 145 T C 1.874 176.424 174.700 -0.250 0.000 1.071 145 T CA 1.148 63.170 62.100 -0.129 0.000 1.132 145 T CB -0.511 68.359 68.868 0.004 0.000 0.878 145 T HN 0.775 nan 8.240 nan 0.000 0.479 146 H N 0.968 119.888 119.070 -0.249 0.000 2.421 146 H HA 0.105 4.667 4.556 0.010 0.000 0.298 146 H C 2.540 177.567 175.328 -0.501 0.000 1.087 146 H CA 1.215 57.100 56.048 -0.271 0.000 1.330 146 H CB -0.436 29.229 29.762 -0.161 0.000 1.388 146 H HN 0.409 nan 8.280 nan 0.000 0.526 147 A N 0.534 122.837 122.820 -0.862 0.000 1.898 147 A HA -0.099 4.227 4.320 0.010 0.000 0.216 147 A C 2.840 180.238 177.584 -0.310 0.000 1.181 147 A CA 1.428 52.810 52.037 -1.091 0.000 0.620 147 A CB -0.788 16.969 19.000 -2.072 0.000 0.819 147 A HN 0.209 nan 8.150 nan 0.000 0.442 148 V N -0.301 119.432 119.914 -0.301 0.000 2.295 148 V HA -0.243 3.883 4.120 0.010 0.000 0.246 148 V C 2.755 178.802 176.094 -0.078 0.000 1.049 148 V CA 2.530 64.716 62.300 -0.191 0.000 1.024 148 V CB -1.263 30.333 31.823 -0.378 0.000 0.648 148 V HN 0.599 nan 8.190 nan 0.000 0.447 149 T N -0.466 114.043 114.554 -0.074 0.000 2.746 149 T HA -0.204 4.152 4.350 0.010 0.000 0.267 149 T C 1.656 176.365 174.700 0.016 0.000 1.039 149 T CA 1.750 63.848 62.100 -0.004 0.000 1.142 149 T CB -0.413 68.490 68.868 0.057 0.000 0.866 149 T HN 0.463 nan 8.240 nan 0.000 0.444 150 D N 0.085 120.489 120.400 0.006 0.000 2.149 150 D HA -0.059 4.587 4.640 0.010 0.000 0.198 150 D C 1.455 177.709 176.300 -0.076 0.000 0.990 150 D CA 1.084 55.074 54.000 -0.016 0.000 0.839 150 D CB -0.277 40.517 40.800 -0.011 0.000 0.948 150 D HN 0.483 nan 8.370 nan 0.000 0.460 151 Y N 0.047 120.338 120.300 -0.014 0.000 2.546 151 Y HA 0.009 4.564 4.550 0.010 0.000 0.287 151 Y C 1.968 177.847 175.900 -0.036 0.000 1.158 151 Y CA 0.786 58.887 58.100 0.001 0.000 1.307 151 Y CB 0.248 38.724 38.460 0.026 0.000 1.036 151 Y HN 0.044 nan 8.280 nan 0.000 0.532 152 T N -4.571 110.017 114.554 0.056 0.000 2.709 152 T HA 0.340 4.695 4.350 0.010 0.000 0.174 152 T C 2.130 176.814 174.700 -0.027 0.000 0.774 152 T CA 0.298 62.389 62.100 -0.015 0.000 1.309 152 T CB -0.798 68.018 68.868 -0.087 0.000 2.586 152 T HN -0.089 nan 8.240 nan 0.000 0.401 153 A N 1.186 123.989 122.820 -0.029 0.000 1.940 153 A HA 0.344 4.670 4.320 0.010 0.000 0.219 153 A C 2.223 179.813 177.584 0.010 0.000 1.176 153 A CA 2.074 54.107 52.037 -0.007 0.000 0.631 153 A CB -1.785 17.225 19.000 0.016 0.000 0.814 153 A HN 2.069 nan 8.150 nan 0.000 0.446 154 G N -1.463 107.347 108.800 0.017 0.000 2.176 154 G HA2 -0.221 3.745 3.960 0.010 0.000 0.252 154 G HA3 -0.221 3.745 3.960 0.010 0.000 0.252 154 G C 0.040 174.971 174.900 0.052 0.000 1.024 154 G CA 0.193 45.305 45.100 0.020 0.000 0.755 154 G HN 0.585 nan 8.290 nan 0.000 0.507 155 L N -0.046 121.225 121.223 0.079 0.000 2.700 155 L HA 0.082 4.428 4.340 0.010 0.000 0.276 155 L C 1.437 178.388 176.870 0.135 0.000 1.200 155 L CA -0.026 54.880 54.840 0.110 0.000 0.951 155 L CB 0.178 42.322 42.059 0.141 0.000 1.226 155 L HN 0.211 nan 8.230 nan 0.000 0.489 156 I N 3.771 124.407 120.570 0.111 0.000 2.710 156 I HA -0.169 4.007 4.170 0.010 0.000 0.286 156 I C 0.306 176.523 176.117 0.166 0.000 1.181 156 I CA 0.400 61.772 61.300 0.120 0.000 1.430 156 I CB 0.115 38.161 38.000 0.077 0.000 1.367 156 I HN 0.384 nan 8.210 nan 0.000 0.577 157 Y N 6.277 126.597 120.300 0.032 0.000 2.830 157 Y HA 0.435 4.991 4.550 0.009 0.000 0.371 157 Y C 0.431 176.351 175.900 0.033 0.000 1.246 157 Y CA 0.124 58.241 58.100 0.029 0.000 1.890 157 Y CB -0.706 37.758 38.460 0.006 0.000 1.995 157 Y HN 0.656 nan 8.280 nan 0.000 0.430 158 Q N 1.351 121.108 119.800 -0.070 0.000 2.472 158 Q HA 0.519 4.865 4.340 0.010 0.000 0.281 158 Q C 0.033 175.999 176.000 -0.056 0.000 0.997 158 Q CA -0.367 55.390 55.803 -0.077 0.000 0.828 158 Q CB 0.845 29.582 28.738 -0.002 0.000 1.443 158 Q HN 0.713 nan 8.270 nan 0.000 0.390 159 N N -0.290 118.379 118.700 -0.053 0.000 1.202 159 N HA -0.276 4.470 4.740 0.010 0.000 0.108 159 N C 0.907 176.390 175.510 -0.044 0.000 0.816 159 N CA 1.383 54.405 53.050 -0.046 0.000 0.848 159 N CB -0.472 37.990 38.487 -0.043 0.000 0.972 159 N HN 0.846 nan 8.380 nan 0.000 0.645 160 E N 0.057 120.211 120.200 -0.076 0.000 2.107 160 E HA -0.137 4.219 4.350 0.010 0.000 0.191 160 E C 2.143 178.850 176.600 0.178 0.000 0.982 160 E CA 1.405 57.756 56.400 -0.082 0.000 0.809 160 E CB -0.095 29.420 29.700 -0.309 0.000 0.756 160 E HN 0.527 nan 8.360 nan 0.000 0.459 161 S N 0.439 116.207 115.700 0.112 0.000 2.382 161 S HA -0.117 4.359 4.470 0.010 0.000 0.228 161 S C 2.200 176.876 174.600 0.127 0.000 1.027 161 S CA 1.151 59.434 58.200 0.138 0.000 0.991 161 S CB -0.686 62.570 63.200 0.093 0.000 0.823 161 S HN 0.294 nan 8.310 nan 0.000 0.469 162 G N 1.158 109.981 108.800 0.038 0.000 2.422 162 G HA2 0.166 4.131 3.960 0.010 0.000 0.218 162 G HA3 0.166 4.131 3.960 0.010 0.000 0.218 162 G C 1.628 176.492 174.900 -0.060 0.000 1.140 162 G CA 0.658 45.700 45.100 -0.096 0.000 0.775 162 G HN 0.788 nan 8.290 nan 0.000 0.545 163 A N 0.651 123.516 122.820 0.075 0.000 1.969 163 A HA 0.142 4.468 4.320 0.010 0.000 0.218 163 A C 2.344 180.067 177.584 0.232 0.000 1.169 163 A CA 0.936 53.082 52.037 0.182 0.000 0.635 163 A CB -0.259 18.966 19.000 0.376 0.000 0.810 163 A HN 0.371 nan 8.150 nan 0.000 0.445 164 I N -0.098 120.647 120.570 0.291 0.000 2.202 164 I HA -0.255 3.920 4.170 0.010 0.000 0.242 164 I C 2.517 178.752 176.117 0.197 0.000 1.091 164 I CA 1.281 62.710 61.300 0.215 0.000 1.368 164 I CB -0.484 37.653 38.000 0.228 0.000 1.058 164 I HN 0.395 nan 8.210 nan 0.000 0.410 165 N N 1.121 119.947 118.700 0.209 0.000 2.037 165 N HA -0.257 4.489 4.740 0.010 0.000 0.196 165 N C 1.792 177.456 175.510 0.258 0.000 1.034 165 N CA 1.812 55.018 53.050 0.259 0.000 0.861 165 N CB -0.133 38.572 38.487 0.364 0.000 1.039 165 N HN 0.258 nan 8.380 nan 0.000 0.427 166 E N 0.534 120.893 120.200 0.266 0.000 2.058 166 E HA -0.119 4.237 4.350 0.010 0.000 0.194 166 E C 1.855 178.546 176.600 0.151 0.000 0.997 166 E CA 1.141 57.686 56.400 0.242 0.000 0.801 166 E CB -0.492 29.290 29.700 0.137 0.000 0.746 166 E HN 0.491 nan 8.360 nan 0.000 0.450 167 A N 1.224 124.126 122.820 0.137 0.000 1.930 167 A HA -0.133 4.193 4.320 0.010 0.000 0.217 167 A C 2.210 179.838 177.584 0.073 0.000 1.175 167 A CA 0.848 52.946 52.037 0.101 0.000 0.627 167 A CB -0.398 18.647 19.000 0.075 0.000 0.815 167 A HN 0.146 nan 8.150 nan 0.000 0.443 168 I N 0.060 120.704 120.570 0.123 0.000 2.208 168 I HA -0.183 3.992 4.170 0.010 0.000 0.245 168 I C 2.519 178.722 176.117 0.144 0.000 1.097 168 I CA 1.702 63.117 61.300 0.192 0.000 1.363 168 I CB -1.308 36.857 38.000 0.276 0.000 1.051 168 I HN 0.230 nan 8.210 nan 0.000 0.413 169 S N 0.413 116.062 115.700 -0.085 0.000 2.383 169 S HA -0.154 4.322 4.470 0.010 0.000 0.227 169 S C 1.563 176.109 174.600 -0.090 0.000 1.026 169 S CA 1.104 59.092 58.200 -0.354 0.000 0.981 169 S CB -0.132 62.269 63.200 -1.332 0.000 0.818 169 S HN 0.417 nan 8.310 nan 0.000 0.472 170 D N 1.306 121.748 120.400 0.069 0.000 2.117 170 D HA 0.026 4.672 4.640 0.010 0.000 0.198 170 D C 1.833 178.161 176.300 0.046 0.000 0.982 170 D CA 0.708 54.819 54.000 0.185 0.000 0.828 170 D CB -0.268 40.645 40.800 0.190 0.000 0.967 170 D HN 0.345 nan 8.370 nan 0.000 0.464 171 I N 0.003 120.544 120.570 -0.049 0.000 2.142 171 I HA -0.271 3.904 4.170 0.010 0.000 0.240 171 I C 2.010 177.926 176.117 -0.335 0.000 1.078 171 I CA 0.999 62.157 61.300 -0.237 0.000 1.343 171 I CB -0.226 37.501 38.000 -0.456 0.000 1.046 171 I HN -0.098 nan 8.210 nan 0.000 0.405 172 F N 0.755 120.693 119.950 -0.019 0.000 2.325 172 F HA 0.003 4.534 4.527 0.008 0.000 0.299 172 F C 2.467 178.164 175.800 -0.171 0.000 1.090 172 F CA 1.046 58.998 58.000 -0.079 0.000 1.392 172 F CB -1.202 37.833 39.000 0.058 0.000 1.053 172 F HN 0.001 nan 8.300 nan 0.000 0.521 173 G N -0.704 108.134 108.800 0.063 0.000 2.440 173 G HA2 -0.233 3.733 3.960 0.010 0.000 0.218 173 G HA3 -0.233 3.733 3.960 0.010 0.000 0.218 173 G C 1.769 176.618 174.900 -0.086 0.000 1.154 173 G CA 1.588 46.700 45.100 0.021 0.000 0.767 173 G HN 0.284 nan 8.290 nan 0.000 0.552 174 T N 1.079 115.566 114.554 -0.113 0.000 2.857 174 T HA 0.053 4.409 4.350 0.010 0.000 0.266 174 T C 2.406 176.990 174.700 -0.193 0.000 1.048 174 T CA 0.571 62.557 62.100 -0.191 0.000 1.139 174 T CB -0.128 68.576 68.868 -0.273 0.000 0.874 174 T HN 0.137 nan 8.240 nan 0.000 0.455 175 L N 0.718 121.791 121.223 -0.251 0.000 2.141 175 L HA -0.038 4.307 4.340 0.010 0.000 0.209 175 L C 2.533 179.200 176.870 -0.339 0.000 1.094 175 L CA 0.638 55.333 54.840 -0.242 0.000 0.763 175 L CB -0.505 41.432 42.059 -0.202 0.000 0.908 175 L HN 0.156 nan 8.230 nan 0.000 0.437 176 V N -0.170 119.446 119.914 -0.496 0.000 2.358 176 V HA -0.278 3.848 4.120 0.010 0.000 0.246 176 V C 2.435 178.456 176.094 -0.122 0.000 1.047 176 V CA 1.811 63.853 62.300 -0.430 0.000 1.035 176 V CB -0.380 31.222 31.823 -0.369 0.000 0.658 176 V HN 0.483 nan 8.190 nan 0.000 0.452 177 E N -0.154 119.951 120.200 -0.159 0.000 2.070 177 E HA -0.270 4.086 4.350 0.010 0.000 0.197 177 E C 2.069 178.558 176.600 -0.186 0.000 1.004 177 E CA 1.917 58.199 56.400 -0.196 0.000 0.805 177 E CB -0.217 29.318 29.700 -0.275 0.000 0.744 177 E HN 0.561 nan 8.360 nan 0.000 0.451 178 F N -0.523 119.321 119.950 -0.178 0.000 2.171 178 F HA -0.169 4.364 4.527 0.011 0.000 0.300 178 F C 2.240 178.026 175.800 -0.022 0.000 1.090 178 F CA 1.436 59.361 58.000 -0.125 0.000 1.293 178 F CB -0.522 38.373 39.000 -0.176 0.000 1.013 178 F HN 0.195 nan 8.300 nan 0.000 0.486 179 Y N 0.543 120.870 120.300 0.044 0.000 2.181 179 Y HA -0.214 4.340 4.550 0.007 0.000 0.288 179 Y C 2.290 178.210 175.900 0.034 0.000 1.146 179 Y CA 1.314 59.445 58.100 0.053 0.000 1.164 179 Y CB -0.722 37.774 38.460 0.060 0.000 0.982 179 Y HN -0.025 nan 8.280 nan 0.000 0.515 180 A N 0.066 122.889 122.820 0.005 0.000 2.066 180 A HA -0.105 4.221 4.320 0.010 0.000 0.218 180 A C 1.227 178.767 177.584 -0.074 0.000 1.157 180 A CA 1.027 53.029 52.037 -0.059 0.000 0.670 180 A CB -0.697 18.325 19.000 0.037 0.000 0.804 180 A HN 0.668 nan 8.150 nan 0.000 0.453 181 N N -2.639 116.015 118.700 -0.076 0.000 2.740 181 N HA -0.183 4.563 4.740 0.010 0.000 0.248 181 N C -0.208 175.248 175.510 -0.091 0.000 1.062 181 N CA 1.488 54.490 53.050 -0.080 0.000 0.704 181 N CB -1.900 36.559 38.487 -0.046 0.000 0.968 181 N HN 0.815 nan 8.380 nan 0.000 0.547 182 K N 1.078 121.409 120.400 -0.115 0.000 2.449 182 K HA 0.570 4.896 4.320 0.010 0.000 0.257 182 K C 0.609 177.125 176.600 -0.140 0.000 0.989 182 K CA -0.055 56.177 56.287 -0.091 0.000 0.916 182 K CB 0.180 32.656 32.500 -0.040 0.000 1.136 182 K HN 0.371 nan 8.250 nan 0.000 0.439 183 N N 1.781 120.404 118.700 -0.130 0.000 2.699 183 N HA -0.112 4.634 4.740 0.010 0.000 0.256 183 N C -2.307 173.051 175.510 -0.253 0.000 0.993 183 N CA 1.058 54.021 53.050 -0.144 0.000 0.759 183 N CB -1.151 37.280 38.487 -0.093 0.000 0.906 183 N HN 0.696 nan 8.380 nan 0.000 0.541 184 P HA 0.297 nan 4.420 nan 0.000 0.277 184 P C -0.155 176.705 177.300 -0.733 0.000 1.240 184 P CA 0.177 62.789 63.100 -0.814 0.000 0.798 184 P CB 0.974 31.772 31.700 -1.504 0.000 0.979 185 D N -0.674 119.339 120.400 -0.646 0.000 2.692 185 D HA 0.274 4.920 4.640 0.010 0.000 0.303 185 D C -1.106 175.128 176.300 -0.111 0.000 1.278 185 D CA -0.617 53.273 54.000 -0.182 0.000 0.852 185 D CB -0.075 40.703 40.800 -0.036 0.000 1.375 185 D HN 0.230 nan 8.370 nan 0.000 0.453 186 W N 0.180 121.568 121.300 0.148 0.000 3.015 186 W HA 0.311 4.975 4.660 0.006 0.000 0.429 186 W C -0.183 176.355 176.519 0.032 0.000 0.976 186 W CA -0.387 57.035 57.345 0.128 0.000 2.086 186 W CB 0.541 30.077 29.460 0.126 0.000 1.125 186 W HN 0.063 nan 8.180 nan 0.000 0.721 187 E N 0.863 121.153 120.200 0.149 0.000 2.222 187 E HA 0.358 4.714 4.350 0.010 0.000 0.272 187 E C -0.145 176.479 176.600 0.041 0.000 0.982 187 E CA -0.726 55.735 56.400 0.101 0.000 0.842 187 E CB 2.220 31.974 29.700 0.089 0.000 1.144 187 E HN -0.172 nan 8.360 nan 0.000 0.397 188 I N 0.764 121.347 120.570 0.020 0.000 2.355 188 I HA 0.284 4.460 4.170 0.010 0.000 0.288 188 I C 1.119 177.203 176.117 -0.055 0.000 0.999 188 I CA -0.187 61.104 61.300 -0.014 0.000 1.163 188 I CB 0.405 38.403 38.000 -0.003 0.000 1.316 188 I HN 0.816 nan 8.210 nan 0.000 0.454 189 G N 5.411 114.201 108.800 -0.017 0.000 2.157 189 G HA2 -0.239 3.727 3.960 0.010 0.000 0.239 189 G HA3 -0.239 3.727 3.960 0.010 0.000 0.239 189 G C 0.939 175.887 174.900 0.080 0.000 0.982 189 G CA 0.365 45.492 45.100 0.044 0.000 0.650 189 G HN 0.695 nan 8.290 nan 0.000 0.527 190 E N 0.963 121.184 120.200 0.036 0.000 2.209 190 E HA -0.140 4.216 4.350 0.010 0.000 0.196 190 E C 1.191 177.838 176.600 0.078 0.000 0.993 190 E CA 1.597 58.036 56.400 0.065 0.000 0.819 190 E CB -0.334 29.389 29.700 0.038 0.000 0.745 190 E HN 0.411 nan 8.360 nan 0.000 0.477 191 D N 0.728 121.164 120.400 0.060 0.000 2.347 191 D HA -0.033 4.613 4.640 0.010 0.000 0.215 191 D C 1.717 178.077 176.300 0.099 0.000 0.976 191 D CA 1.225 55.258 54.000 0.055 0.000 0.884 191 D CB 0.653 41.465 40.800 0.020 0.000 0.915 191 D HN 0.341 nan 8.370 nan 0.000 0.526 192 V N -2.996 117.019 119.914 0.169 0.000 3.398 192 V HA 0.249 4.375 4.120 0.010 0.000 0.298 192 V C 0.154 176.426 176.094 0.297 0.000 1.496 192 V CA -0.689 61.754 62.300 0.237 0.000 1.044 192 V CB -0.720 31.280 31.823 0.294 0.000 0.880 192 V HN -0.126 nan 8.190 nan 0.000 0.443 193 Y N 3.747 124.062 120.300 0.026 0.000 2.304 193 Y HA 0.463 5.019 4.550 0.010 0.000 0.328 193 Y C 1.236 177.008 175.900 -0.212 0.000 1.123 193 Y CA 0.309 58.245 58.100 -0.273 0.000 1.218 193 Y CB 0.737 39.018 38.460 -0.298 0.000 1.207 193 Y HN 0.594 nan 8.280 nan 0.000 0.495 194 T N 5.270 119.345 114.554 -0.799 0.000 2.835 194 T HA -0.127 4.228 4.350 0.010 0.000 0.469 194 T C -1.932 172.608 174.700 -0.266 0.000 0.780 194 T CA 0.121 61.853 62.100 -0.613 0.000 2.422 194 T CB -1.039 67.369 68.868 -0.766 0.000 1.640 194 T HN 0.675 nan 8.240 nan 0.000 0.525 195 P HA -0.002 nan 4.420 nan 0.000 0.222 195 P C 1.674 178.935 177.300 -0.065 0.000 1.147 195 P CA 1.388 64.446 63.100 -0.070 0.000 0.790 195 P CB -0.429 31.252 31.700 -0.032 0.000 0.780 196 G N -0.678 108.067 108.800 -0.092 0.000 2.985 196 G HA2 0.158 4.123 3.960 0.010 0.000 0.209 196 G HA3 0.158 4.123 3.960 0.010 0.000 0.209 196 G C 0.606 175.469 174.900 -0.062 0.000 1.165 196 G CA -0.010 45.050 45.100 -0.066 0.000 0.776 196 G HN 0.254 nan 8.290 nan 0.000 0.541 197 I N 1.543 122.066 120.570 -0.078 0.000 2.468 197 I HA 0.248 4.424 4.170 0.010 0.000 0.284 197 I C -0.088 176.014 176.117 -0.024 0.000 1.038 197 I CA -0.756 60.513 61.300 -0.053 0.000 1.083 197 I CB 2.170 40.124 38.000 -0.076 0.000 1.223 197 I HN 0.030 nan 8.210 nan 0.000 0.443 198 S N 3.948 119.647 115.700 -0.002 0.000 2.610 198 S HA 0.696 5.172 4.470 0.010 0.000 0.273 198 S C 1.061 175.684 174.600 0.037 0.000 1.274 198 S CA 0.422 58.631 58.200 0.016 0.000 1.023 198 S CB 1.605 64.812 63.200 0.011 0.000 0.962 198 S HN 1.215 nan 8.310 nan 0.000 0.523 199 G N 1.511 110.342 108.800 0.051 0.000 2.179 199 G HA2 -0.207 3.759 3.960 0.010 0.000 0.260 199 G HA3 -0.207 3.759 3.960 0.010 0.000 0.260 199 G C -0.218 174.752 174.900 0.116 0.000 0.977 199 G CA 0.399 45.539 45.100 0.067 0.000 0.641 199 G HN 1.164 nan 8.290 nan 0.000 0.533 200 D N 0.167 120.658 120.400 0.150 0.000 2.487 200 D HA 0.803 5.448 4.640 0.010 0.000 0.262 200 D C 0.433 176.854 176.300 0.203 0.000 1.130 200 D CA 0.088 54.241 54.000 0.256 0.000 1.038 200 D CB 1.335 42.301 40.800 0.278 0.000 1.142 200 D HN 1.045 nan 8.370 nan 0.000 0.575 201 S N -1.525 114.196 115.700 0.034 0.000 2.643 201 S HA 0.263 4.739 4.470 0.010 0.000 0.270 201 S C 0.341 174.337 174.600 -1.008 0.000 1.166 201 S CA -0.798 57.232 58.200 -0.283 0.000 0.815 201 S CB 0.763 63.924 63.200 -0.065 0.000 1.139 201 S HN 0.229 nan 8.310 nan 0.000 0.472 202 L N 0.875 121.538 121.223 -0.933 0.000 2.017 202 L HA 0.305 4.651 4.340 0.010 0.000 0.208 202 L C 1.084 177.567 176.870 -0.645 0.000 1.073 202 L CA 1.876 56.182 54.840 -0.888 0.000 0.745 202 L CB -1.079 40.712 42.059 -0.446 0.000 0.894 202 L HN 0.771 nan 8.230 nan 0.000 0.432 203 R N -2.558 117.734 120.500 -0.347 0.000 2.734 203 R HA 0.458 4.803 4.340 0.010 0.000 0.271 203 R C -1.040 175.364 176.300 0.173 0.000 1.021 203 R CA -0.538 55.553 56.100 -0.015 0.000 0.893 203 R CB 1.648 31.979 30.300 0.051 0.000 1.244 203 R HN -0.096 nan 8.270 nan 0.000 0.464 204 S N 0.670 116.529 115.700 0.265 0.000 2.532 204 S HA 0.351 4.827 4.470 0.010 0.000 0.299 204 S C 0.544 175.184 174.600 0.066 0.000 1.105 204 S CA -0.678 57.619 58.200 0.161 0.000 1.018 204 S CB 1.333 64.591 63.200 0.097 0.000 1.021 204 S HN 0.685 nan 8.310 nan 0.000 0.483 205 M N 2.926 122.567 119.600 0.068 0.000 2.287 205 M HA -0.000 4.485 4.480 0.010 0.000 0.266 205 M C 2.225 178.366 176.300 -0.265 0.000 1.079 205 M CA 1.164 56.474 55.300 0.017 0.000 1.146 205 M CB -0.416 32.330 32.600 0.243 0.000 1.374 205 M HN 0.804 nan 8.290 nan 0.000 0.435 206 S N -0.738 114.656 115.700 -0.510 0.000 2.453 206 S HA -0.076 4.399 4.470 0.010 0.000 0.231 206 S C 0.511 174.743 174.600 -0.612 0.000 1.005 206 S CA 0.957 58.446 58.200 -1.184 0.000 0.949 206 S CB -0.109 62.296 63.200 -1.325 0.000 0.774 206 S HN 0.442 nan 8.310 nan 0.000 0.510 207 D N 0.586 120.791 120.400 -0.324 0.000 2.752 207 D HA 0.378 5.024 4.640 0.010 0.000 0.242 207 D C -2.615 173.612 176.300 -0.122 0.000 1.295 207 D CA -1.763 52.114 54.000 -0.206 0.000 0.846 207 D CB 1.233 41.917 40.800 -0.194 0.000 1.454 207 D HN -0.121 nan 8.370 nan 0.000 0.535 208 P HA -0.099 nan 4.420 nan 0.000 0.217 208 P C 1.255 178.570 177.300 0.023 0.000 1.148 208 P CA 1.331 64.445 63.100 0.023 0.000 0.828 208 P CB 0.293 32.027 31.700 0.055 0.000 0.783 209 A N 0.704 123.527 122.820 0.004 0.000 2.070 209 A HA -0.219 4.106 4.320 0.010 0.000 0.220 209 A C 2.107 179.648 177.584 -0.071 0.000 1.159 209 A CA 1.763 53.805 52.037 0.009 0.000 0.656 209 A CB -1.146 17.872 19.000 0.031 0.000 0.800 209 A HN 0.344 nan 8.150 nan 0.000 0.453 210 K N -1.764 118.521 120.400 -0.191 0.000 2.281 210 K HA -0.152 4.174 4.320 0.010 0.000 0.203 210 K C 0.277 176.574 176.600 -0.505 0.000 1.046 210 K CA 1.574 57.626 56.287 -0.392 0.000 0.938 210 K CB -0.384 31.771 32.500 -0.576 0.000 0.737 210 K HN 0.478 nan 8.250 nan 0.000 0.458 211 Y N 0.078 120.377 120.300 -0.002 0.000 2.720 211 Y HA 0.357 4.913 4.550 0.009 0.000 0.268 211 Y C 1.025 176.929 175.900 0.007 0.000 1.142 211 Y CA -0.522 57.577 58.100 -0.003 0.000 1.193 211 Y CB 1.048 39.494 38.460 -0.022 0.000 1.176 211 Y HN 0.312 nan 8.280 nan 0.000 0.542 212 G N -0.377 108.481 108.800 0.098 0.000 2.179 212 G HA2 -0.254 3.711 3.960 0.010 0.000 0.260 212 G HA3 -0.254 3.711 3.960 0.010 0.000 0.260 212 G C -0.153 174.801 174.900 0.090 0.000 0.977 212 G CA 0.091 45.241 45.100 0.083 0.000 0.641 212 G HN 0.299 nan 8.290 nan 0.000 0.533 213 D N 1.598 122.063 120.400 0.107 0.000 2.283 213 D HA 0.458 5.104 4.640 0.010 0.000 0.248 213 D C -1.922 174.453 176.300 0.124 0.000 1.072 213 D CA -1.115 52.952 54.000 0.112 0.000 0.929 213 D CB 1.383 42.257 40.800 0.123 0.000 1.182 213 D HN 0.187 nan 8.370 nan 0.000 0.433 214 P HA 0.098 nan 4.420 nan 0.000 0.275 214 P C -0.256 177.170 177.300 0.210 0.000 1.228 214 P CA -0.220 62.988 63.100 0.180 0.000 0.786 214 P CB 0.782 32.591 31.700 0.182 0.000 0.927 215 D N -0.846 119.729 120.400 0.290 0.000 2.535 215 D HA 0.122 4.767 4.640 0.010 0.000 0.229 215 D C 0.031 176.680 176.300 0.580 0.000 1.238 215 D CA 0.008 54.229 54.000 0.368 0.000 0.824 215 D CB -0.279 40.759 40.800 0.396 0.000 1.045 215 D HN 0.400 nan 8.370 nan 0.000 0.500 216 H N -0.855 118.398 119.070 0.305 0.000 3.079 216 H HA 0.050 4.611 4.556 0.010 0.000 0.356 216 H C -0.746 174.710 175.328 0.214 0.000 1.221 216 H CA -0.571 55.613 56.048 0.228 0.000 1.185 216 H CB 1.176 30.922 29.762 -0.026 0.000 1.882 216 H HN -0.177 nan 8.280 nan 0.000 0.543 217 Y N 2.982 123.237 120.300 -0.075 0.000 2.193 217 Y HA -0.283 4.273 4.550 0.010 0.000 0.285 217 Y C 2.582 178.565 175.900 0.139 0.000 1.166 217 Y CA 2.662 60.806 58.100 0.072 0.000 1.181 217 Y CB -0.013 38.450 38.460 0.005 0.000 0.976 217 Y HN 0.603 nan 8.280 nan 0.000 0.520 218 S N -0.742 115.158 115.700 0.334 0.000 2.442 218 S HA -0.181 4.295 4.470 0.010 0.000 0.236 218 S C 1.538 176.162 174.600 0.040 0.000 1.007 218 S CA 1.325 59.618 58.200 0.155 0.000 0.965 218 S CB -0.397 62.890 63.200 0.145 0.000 0.773 218 S HN 0.488 nan 8.310 nan 0.000 0.504 219 K N 1.539 121.989 120.400 0.084 0.000 2.437 219 K HA 0.183 4.509 4.320 0.010 0.000 0.205 219 K C 0.417 177.041 176.600 0.040 0.000 1.026 219 K CA -0.401 55.923 56.287 0.062 0.000 1.153 219 K CB 0.314 32.884 32.500 0.117 0.000 0.863 219 K HN 0.555 nan 8.250 nan 0.000 0.502 220 R N 0.346 120.806 120.500 -0.067 0.000 2.643 220 R HA -0.013 4.333 4.340 0.010 0.000 0.270 220 R C -0.600 175.693 176.300 -0.012 0.000 1.061 220 R CA -0.353 55.701 56.100 -0.076 0.000 1.107 220 R CB 0.140 30.232 30.300 -0.346 0.000 0.999 220 R HN -0.030 nan 8.270 nan 0.000 0.460 221 Y N 2.125 122.390 120.300 -0.058 0.000 2.335 221 Y HA 0.080 4.636 4.550 0.009 0.000 0.331 221 Y C 0.654 176.510 175.900 -0.073 0.000 1.094 221 Y CA 0.537 58.612 58.100 -0.043 0.000 1.253 221 Y CB 1.283 39.741 38.460 -0.004 0.000 1.203 221 Y HN 0.851 nan 8.280 nan 0.000 0.508 222 T N 1.582 115.721 114.554 -0.690 0.000 3.091 222 T HA 0.399 4.755 4.350 0.010 0.000 0.277 222 T C 0.735 175.062 174.700 -0.622 0.000 0.996 222 T CA 0.077 61.877 62.100 -0.499 0.000 0.897 222 T CB -0.412 68.273 68.868 -0.305 0.000 1.109 222 T HN 0.760 nan 8.240 nan 0.000 0.534 223 G N 1.440 109.452 108.800 -1.315 0.000 2.516 223 G HA2 0.413 4.379 3.960 0.010 0.000 0.276 223 G HA3 0.413 4.379 3.960 0.010 0.000 0.276 223 G C 0.830 175.618 174.900 -0.186 0.000 1.390 223 G CA 0.268 44.943 45.100 -0.708 0.000 1.050 223 G HN 0.422 nan 8.290 nan 0.000 0.519 224 T N -4.630 109.971 114.554 0.078 0.000 3.040 224 T HA 0.497 4.853 4.350 0.010 0.000 0.266 224 T C 0.980 175.790 174.700 0.184 0.000 1.005 224 T CA 0.957 63.128 62.100 0.118 0.000 0.906 224 T CB -0.243 68.655 68.868 0.050 0.000 1.082 224 T HN 0.937 nan 8.240 nan 0.000 0.531 225 Q N 1.122 121.095 119.800 0.288 0.000 2.417 225 Q HA 0.476 4.822 4.340 0.010 0.000 0.241 225 Q C 0.473 176.537 176.000 0.106 0.000 1.008 225 Q CA 0.230 56.127 55.803 0.157 0.000 0.901 225 Q CB -0.561 28.237 28.738 0.099 0.000 1.259 225 Q HN 0.534 nan 8.270 nan 0.000 0.489 226 D N -0.125 120.314 120.400 0.064 0.000 2.708 226 D HA -0.247 4.399 4.640 0.010 0.000 0.236 226 D C -0.400 175.942 176.300 0.070 0.000 1.146 226 D CA 1.482 55.531 54.000 0.082 0.000 0.662 226 D CB -2.061 38.768 40.800 0.049 0.000 1.059 226 D HN 0.983 nan 8.370 nan 0.000 0.428 227 N N -1.220 117.522 118.700 0.071 0.000 2.721 227 N HA -0.193 4.553 4.740 0.010 0.000 0.249 227 N C 0.864 176.391 175.510 0.028 0.000 1.072 227 N CA 1.243 54.316 53.050 0.037 0.000 0.710 227 N CB -1.171 37.309 38.487 -0.011 0.000 0.993 227 N HN 0.867 nan 8.380 nan 0.000 0.547 228 G N -1.803 107.061 108.800 0.106 0.000 2.132 228 G HA2 0.104 4.069 3.960 0.010 0.000 0.228 228 G HA3 0.104 4.069 3.960 0.010 0.000 0.228 228 G C 0.733 175.754 174.900 0.201 0.000 1.000 228 G CA 0.409 45.591 45.100 0.135 0.000 0.693 228 G HN 1.525 nan 8.290 nan 0.000 0.515 229 G N -1.973 106.938 108.800 0.183 0.000 2.204 229 G HA2 -0.001 3.964 3.960 0.010 0.000 0.244 229 G HA3 -0.001 3.964 3.960 0.010 0.000 0.244 229 G C 1.705 176.631 174.900 0.044 0.000 1.062 229 G CA 1.439 46.600 45.100 0.102 0.000 0.798 229 G HN 2.144 nan 8.290 nan 0.000 0.496 230 V N -3.300 116.577 119.914 -0.061 0.000 2.490 230 V HA -0.117 4.009 4.120 0.010 0.000 0.250 230 V C 2.009 178.014 176.094 -0.148 0.000 1.061 230 V CA 2.573 64.760 62.300 -0.189 0.000 1.064 230 V CB -0.688 30.787 31.823 -0.580 0.000 0.670 230 V HN 0.520 nan 8.190 nan 0.000 0.461 231 H N -0.764 118.332 119.070 0.044 0.000 2.539 231 H HA 0.409 4.971 4.556 0.010 0.000 0.267 231 H C 1.737 177.104 175.328 0.064 0.000 0.982 231 H CA 1.080 57.180 56.048 0.087 0.000 1.146 231 H CB 0.153 29.962 29.762 0.078 0.000 1.382 231 H HN 0.451 nan 8.280 nan 0.000 0.577 232 I N -0.435 120.214 120.570 0.132 0.000 2.900 232 I HA -0.092 4.084 4.170 0.010 0.000 0.251 232 I C 1.466 177.671 176.117 0.146 0.000 1.102 232 I CA 0.209 61.567 61.300 0.096 0.000 1.457 232 I CB 0.104 38.097 38.000 -0.013 0.000 1.285 232 I HN 0.089 nan 8.210 nan 0.000 0.459 233 N N 1.080 119.888 118.700 0.180 0.000 2.520 233 N HA -0.119 4.627 4.740 0.010 0.000 0.185 233 N C 1.899 177.601 175.510 0.321 0.000 1.068 233 N CA 1.383 54.598 53.050 0.276 0.000 0.911 233 N CB -0.337 38.323 38.487 0.289 0.000 0.961 233 N HN 0.381 nan 8.380 nan 0.000 0.446 234 S N -0.545 115.288 115.700 0.221 0.000 2.419 234 S HA -0.086 4.390 4.470 0.010 0.000 0.235 234 S C 2.146 176.824 174.600 0.129 0.000 1.019 234 S CA 1.107 59.409 58.200 0.171 0.000 0.982 234 S CB -0.917 62.373 63.200 0.150 0.000 0.789 234 S HN 0.330 nan 8.310 nan 0.000 0.490 235 G N 1.941 110.826 108.800 0.142 0.000 2.450 235 G HA2 -0.124 3.842 3.960 0.010 0.000 0.220 235 G HA3 -0.124 3.842 3.960 0.010 0.000 0.220 235 G C 1.326 176.278 174.900 0.088 0.000 1.130 235 G CA 1.011 46.177 45.100 0.109 0.000 0.760 235 G HN 0.595 nan 8.290 nan 0.000 0.557 236 I N 0.641 121.292 120.570 0.135 0.000 2.226 236 I HA -0.122 4.053 4.170 0.010 0.000 0.245 236 I C 2.367 178.459 176.117 -0.041 0.000 1.100 236 I CA 0.590 61.961 61.300 0.119 0.000 1.374 236 I CB -0.047 38.124 38.000 0.286 0.000 1.057 236 I HN 0.075 nan 8.210 nan 0.000 0.413 237 I N 0.404 120.901 120.570 -0.122 0.000 2.406 237 I HA -0.160 4.015 4.170 0.010 0.000 0.249 237 I C 2.112 178.155 176.117 -0.123 0.000 1.122 237 I CA 1.196 62.391 61.300 -0.175 0.000 1.431 237 I CB -1.627 36.261 38.000 -0.187 0.000 1.087 237 I HN 0.260 nan 8.210 nan 0.000 0.424 238 N N 1.480 120.147 118.700 -0.055 0.000 2.149 238 N HA -0.229 4.517 4.740 0.010 0.000 0.188 238 N C 1.835 177.297 175.510 -0.081 0.000 1.019 238 N CA 1.235 54.262 53.050 -0.037 0.000 0.857 238 N CB -0.275 38.232 38.487 0.033 0.000 0.997 238 N HN 0.293 nan 8.380 nan 0.000 0.426 239 K N 1.049 121.390 120.400 -0.100 0.000 2.057 239 K HA 0.089 4.415 4.320 0.010 0.000 0.206 239 K C 1.772 178.253 176.600 -0.199 0.000 1.050 239 K CA 1.251 57.444 56.287 -0.157 0.000 0.935 239 K CB -0.448 31.941 32.500 -0.185 0.000 0.715 239 K HN 0.097 nan 8.250 nan 0.000 0.439 240 A N 0.557 123.224 122.820 -0.255 0.000 1.930 240 A HA -0.009 4.316 4.320 0.010 0.000 0.217 240 A C 2.366 179.730 177.584 -0.368 0.000 1.175 240 A CA 1.831 53.633 52.037 -0.392 0.000 0.627 240 A CB -1.013 17.560 19.000 -0.712 0.000 0.815 240 A HN 0.432 nan 8.150 nan 0.000 0.443 241 A N -1.282 121.334 122.820 -0.340 0.000 1.902 241 A HA -0.118 4.208 4.320 0.010 0.000 0.217 241 A C 2.137 179.507 177.584 -0.356 0.000 1.181 241 A CA 1.687 53.480 52.037 -0.406 0.000 0.623 241 A CB -0.875 17.821 19.000 -0.506 0.000 0.818 241 A HN 0.753 nan 8.150 nan 0.000 0.443 242 Y N 0.604 120.613 120.300 -0.485 0.000 2.128 242 Y HA -0.206 4.352 4.550 0.012 0.000 0.284 242 Y C 1.955 177.479 175.900 -0.626 0.000 1.154 242 Y CA 2.034 59.647 58.100 -0.811 0.000 1.149 242 Y CB -0.389 37.640 38.460 -0.720 0.000 0.976 242 Y HN 0.214 nan 8.280 nan 0.000 0.505 243 L N -0.377 120.576 121.223 -0.451 0.000 2.083 243 L HA -0.234 4.112 4.340 0.010 0.000 0.209 243 L C 2.476 179.110 176.870 -0.393 0.000 1.083 243 L CA 1.436 56.013 54.840 -0.438 0.000 0.752 243 L CB -0.585 41.335 42.059 -0.232 0.000 0.899 243 L HN 0.287 nan 8.230 nan 0.000 0.433 244 I N -0.955 119.427 120.570 -0.312 0.000 2.208 244 I HA -0.343 3.833 4.170 0.010 0.000 0.245 244 I C 2.817 178.793 176.117 -0.236 0.000 1.097 244 I CA 1.581 62.761 61.300 -0.201 0.000 1.363 244 I CB -0.246 37.700 38.000 -0.091 0.000 1.051 244 I HN 0.233 nan 8.210 nan 0.000 0.413 245 S N -0.200 115.296 115.700 -0.341 0.000 2.348 245 S HA -0.118 4.357 4.470 0.010 0.000 0.219 245 S C 1.885 176.254 174.600 -0.385 0.000 1.033 245 S CA 1.018 59.042 58.200 -0.292 0.000 0.974 245 S CB 0.079 63.156 63.200 -0.204 0.000 0.868 245 S HN 0.352 nan 8.310 nan 0.000 0.459 246 Q N 0.375 119.763 119.800 -0.687 0.000 2.352 246 Q HA 0.333 4.679 4.340 0.010 0.000 0.212 246 Q C 1.212 176.920 176.000 -0.486 0.000 0.888 246 Q CA 0.582 55.998 55.803 -0.646 0.000 0.934 246 Q CB 0.123 28.222 28.738 -1.066 0.000 1.093 246 Q HN 0.609 nan 8.270 nan 0.000 0.523 247 G N 0.183 108.712 108.800 -0.451 0.000 2.796 247 G HA2 0.098 4.063 3.960 0.010 0.000 0.226 247 G HA3 0.098 4.063 3.960 0.010 0.000 0.226 247 G C 0.159 174.920 174.900 -0.231 0.000 1.381 247 G CA 0.046 44.982 45.100 -0.273 0.000 0.867 247 G HN 0.804 nan 8.290 nan 0.000 0.552 248 G N -2.970 105.758 108.800 -0.120 0.000 2.346 248 G HA2 0.604 4.570 3.960 0.010 0.000 0.294 248 G HA3 0.604 4.570 3.960 0.010 0.000 0.294 248 G C -0.662 174.231 174.900 -0.012 0.000 1.294 248 G CA 0.515 45.582 45.100 -0.056 0.000 0.962 248 G HN 1.915 nan 8.290 nan 0.000 0.508 249 T N 0.349 114.915 114.554 0.019 0.000 2.815 249 T HA 0.606 4.962 4.350 0.010 0.000 0.289 249 T C -1.096 173.661 174.700 0.095 0.000 1.000 249 T CA -0.271 61.858 62.100 0.048 0.000 0.958 249 T CB 1.269 70.150 68.868 0.022 0.000 0.944 249 T HN 0.856 nan 8.240 nan 0.000 0.442 250 H N 1.994 121.067 119.070 0.004 0.000 2.658 250 H HA 0.363 4.925 4.556 0.010 0.000 0.337 250 H C -0.662 174.730 175.328 0.107 0.000 1.009 250 H CA -0.955 55.088 56.048 -0.009 0.000 1.231 250 H CB 0.204 29.993 29.762 0.046 0.000 1.508 250 H HN 0.666 nan 8.280 nan 0.000 0.517 251 Y N 3.250 123.406 120.300 -0.240 0.000 3.396 251 Y HA -0.271 4.285 4.550 0.009 0.000 0.214 251 Y C 1.684 177.534 175.900 -0.083 0.000 1.203 251 Y CA 1.789 59.764 58.100 -0.208 0.000 1.401 251 Y CB -1.521 36.751 38.460 -0.313 0.000 1.409 251 Y HN 1.102 nan 8.280 nan 0.000 0.594 252 G N -2.432 106.400 108.800 0.054 0.000 2.199 252 G HA2 -0.264 3.702 3.960 0.010 0.000 0.254 252 G HA3 -0.264 3.702 3.960 0.010 0.000 0.254 252 G C -0.065 174.872 174.900 0.061 0.000 0.982 252 G CA -0.077 45.053 45.100 0.050 0.000 0.632 252 G HN 0.631 nan 8.290 nan 0.000 0.529 253 V N 1.833 121.803 119.914 0.092 0.000 2.407 253 V HA 0.630 4.756 4.120 0.010 0.000 0.278 253 V C 0.551 176.691 176.094 0.077 0.000 1.037 253 V CA -0.159 62.194 62.300 0.088 0.000 0.900 253 V CB 1.628 33.523 31.823 0.120 0.000 0.983 253 V HN 0.319 nan 8.190 nan 0.000 0.459 254 S N 3.762 119.489 115.700 0.045 0.000 2.525 254 S HA 0.649 5.125 4.470 0.010 0.000 0.278 254 S C -0.301 174.306 174.600 0.011 0.000 1.234 254 S CA -0.516 57.698 58.200 0.024 0.000 1.058 254 S CB 1.647 64.852 63.200 0.009 0.000 0.983 254 S HN 0.483 nan 8.310 nan 0.000 0.495 255 V N 3.437 123.343 119.914 -0.013 0.000 2.487 255 V HA 0.326 4.451 4.120 0.010 0.000 0.298 255 V C -0.316 175.738 176.094 -0.067 0.000 1.028 255 V CA -0.832 61.444 62.300 -0.040 0.000 0.860 255 V CB 1.810 33.594 31.823 -0.066 0.000 0.991 255 V HN 0.682 nan 8.190 nan 0.000 0.427 256 V N 4.440 124.318 119.914 -0.060 0.000 2.405 256 V HA 0.410 4.536 4.120 0.010 0.000 0.264 256 V C 1.150 177.182 176.094 -0.102 0.000 1.048 256 V CA 0.029 62.286 62.300 -0.073 0.000 0.966 256 V CB 0.902 32.693 31.823 -0.054 0.000 1.015 256 V HN 0.980 nan 8.190 nan 0.000 0.477 257 G N 4.159 112.879 108.800 -0.133 0.000 2.467 257 G HA2 0.469 4.435 3.960 0.010 0.000 0.257 257 G HA3 0.469 4.435 3.960 0.010 0.000 0.257 257 G C 0.522 175.339 174.900 -0.137 0.000 1.227 257 G CA -0.401 44.596 45.100 -0.172 0.000 0.835 257 G HN 0.973 nan 8.290 nan 0.000 0.556 258 I N -0.717 119.771 120.570 -0.137 0.000 4.240 258 I HA 0.553 4.729 4.170 0.010 0.000 0.331 258 I C 0.759 176.812 176.117 -0.107 0.000 1.381 258 I CA -0.024 61.202 61.300 -0.123 0.000 1.136 258 I CB -0.029 37.887 38.000 -0.140 0.000 1.137 258 I HN 0.950 nan 8.210 nan 0.000 0.411 259 G N 1.938 110.673 108.800 -0.108 0.000 2.699 259 G HA2 -0.178 3.787 3.960 0.010 0.000 0.686 259 G HA3 -0.178 3.787 3.960 0.010 0.000 0.686 259 G C 0.110 174.980 174.900 -0.050 0.000 1.301 259 G CA -0.263 44.788 45.100 -0.082 0.000 0.816 259 G HN 0.293 nan 8.290 nan 0.000 0.595 260 R N -0.072 120.399 120.500 -0.049 0.000 2.096 260 R HA -0.059 4.286 4.340 0.010 0.000 0.235 260 R C 1.999 178.312 176.300 0.022 0.000 1.127 260 R CA 1.889 57.968 56.100 -0.035 0.000 0.968 260 R CB -0.198 29.997 30.300 -0.175 0.000 0.861 260 R HN 0.611 nan 8.270 nan 0.000 0.440 261 D N 0.509 120.927 120.400 0.030 0.000 2.097 261 D HA -0.117 4.529 4.640 0.010 0.000 0.197 261 D C 1.685 178.061 176.300 0.128 0.000 0.984 261 D CA 1.310 55.356 54.000 0.077 0.000 0.826 261 D CB -0.026 40.805 40.800 0.052 0.000 0.973 261 D HN 0.161 nan 8.370 nan 0.000 0.460 262 K N 0.064 120.520 120.400 0.093 0.000 2.097 262 K HA -0.069 4.257 4.320 0.010 0.000 0.205 262 K C 2.038 178.760 176.600 0.205 0.000 1.050 262 K CA 0.235 56.610 56.287 0.147 0.000 0.938 262 K CB -0.152 32.330 32.500 -0.030 0.000 0.718 262 K HN 0.027 nan 8.250 nan 0.000 0.442 263 L N 1.058 122.363 121.223 0.137 0.000 1.990 263 L HA -0.144 4.201 4.340 0.010 0.000 0.213 263 L C 2.132 179.161 176.870 0.265 0.000 1.072 263 L CA 2.264 57.202 54.840 0.164 0.000 0.755 263 L CB -1.040 41.032 42.059 0.022 0.000 0.889 263 L HN 0.197 nan 8.230 nan 0.000 0.432 264 G N -1.031 107.913 108.800 0.240 0.000 2.422 264 G HA2 -0.255 3.711 3.960 0.010 0.000 0.218 264 G HA3 -0.255 3.711 3.960 0.010 0.000 0.218 264 G C 1.653 176.912 174.900 0.599 0.000 1.146 264 G CA 0.925 46.277 45.100 0.421 0.000 0.769 264 G HN 0.459 nan 8.290 nan 0.000 0.547 265 K N -0.106 120.572 120.400 0.464 0.000 2.057 265 K HA 0.110 4.435 4.320 0.010 0.000 0.206 265 K C 2.384 179.235 176.600 0.418 0.000 1.050 265 K CA 0.795 57.346 56.287 0.440 0.000 0.935 265 K CB -0.186 32.516 32.500 0.336 0.000 0.715 265 K HN 0.314 nan 8.250 nan 0.000 0.439 266 I N -0.115 120.706 120.570 0.417 0.000 2.252 266 I HA -0.228 3.947 4.170 0.010 0.000 0.245 266 I C 1.808 178.102 176.117 0.294 0.000 1.102 266 I CA 1.226 62.730 61.300 0.341 0.000 1.385 266 I CB -0.135 38.082 38.000 0.362 0.000 1.064 266 I HN 0.027 nan 8.210 nan 0.000 0.414 267 F N -0.461 119.649 119.950 0.268 0.000 2.367 267 F HA -0.167 4.365 4.527 0.007 0.000 0.298 267 F C 2.360 178.396 175.800 0.393 0.000 1.094 267 F CA 1.056 59.223 58.000 0.278 0.000 1.409 267 F CB -0.608 38.488 39.000 0.161 0.000 1.064 267 F HN 0.014 nan 8.300 nan 0.000 0.528 268 Y N 0.865 121.461 120.300 0.493 0.000 2.145 268 Y HA -0.226 4.330 4.550 0.010 0.000 0.286 268 Y C 2.735 178.688 175.900 0.090 0.000 1.145 268 Y CA 1.886 60.093 58.100 0.178 0.000 1.148 268 Y CB -0.422 37.932 38.460 -0.176 0.000 0.981 268 Y HN -0.071 nan 8.280 nan 0.000 0.507 269 R N 0.191 120.796 120.500 0.175 0.000 2.073 269 R HA -0.172 4.174 4.340 0.010 0.000 0.234 269 R C 2.361 178.681 176.300 0.034 0.000 1.134 269 R CA 1.530 57.675 56.100 0.074 0.000 0.952 269 R CB -0.629 29.772 30.300 0.168 0.000 0.850 269 R HN 0.418 nan 8.270 nan 0.000 0.433 270 A N 0.868 123.732 122.820 0.072 0.000 1.902 270 A HA -0.155 4.171 4.320 0.010 0.000 0.217 270 A C 2.051 179.643 177.584 0.013 0.000 1.181 270 A CA 1.333 53.414 52.037 0.073 0.000 0.623 270 A CB -0.666 18.261 19.000 -0.121 0.000 0.818 270 A HN 0.401 nan 8.150 nan 0.000 0.443 271 L N 0.423 121.628 121.223 -0.030 0.000 2.083 271 L HA -0.128 4.218 4.340 0.010 0.000 0.209 271 L C 2.509 179.275 176.870 -0.173 0.000 1.083 271 L CA 2.902 57.705 54.840 -0.062 0.000 0.752 271 L CB -0.607 41.436 42.059 -0.025 0.000 0.899 271 L HN 0.556 nan 8.230 nan 0.000 0.433 272 T N -5.288 109.078 114.554 -0.314 0.000 3.037 272 T HA 0.056 4.412 4.350 0.010 0.000 0.251 272 T C 1.680 176.228 174.700 -0.254 0.000 1.079 272 T CA 0.598 62.497 62.100 -0.336 0.000 1.067 272 T CB 0.256 68.795 68.868 -0.549 0.000 0.948 272 T HN 0.288 nan 8.240 nan 0.000 0.496 273 Q N -1.329 118.309 119.800 -0.269 0.000 2.322 273 Q HA 0.414 4.760 4.340 0.010 0.000 0.250 273 Q C 0.514 176.182 176.000 -0.553 0.000 0.853 273 Q CA 0.221 55.750 55.803 -0.457 0.000 0.951 273 Q CB 0.646 29.004 28.738 -0.634 0.000 1.114 273 Q HN 0.625 nan 8.270 nan 0.000 0.523 274 Y N -1.512 118.738 120.300 -0.085 0.000 2.572 274 Y HA 0.327 4.882 4.550 0.008 0.000 0.274 274 Y C 0.138 175.999 175.900 -0.064 0.000 1.135 274 Y CA -0.436 57.620 58.100 -0.073 0.000 1.230 274 Y CB 0.813 39.222 38.460 -0.085 0.000 1.293 274 Y HN -0.124 nan 8.280 nan 0.000 0.501 275 L N 1.278 122.547 121.223 0.076 0.000 2.464 275 L HA 0.309 4.654 4.340 0.010 0.000 0.264 275 L C 0.663 177.547 176.870 0.025 0.000 1.199 275 L CA 0.071 54.938 54.840 0.045 0.000 0.818 275 L CB 0.682 42.765 42.059 0.039 0.000 1.102 275 L HN 0.169 nan 8.230 nan 0.000 0.473 276 T N -2.301 112.271 114.554 0.030 0.000 2.888 276 T HA 0.427 4.782 4.350 0.010 0.000 0.288 276 T C -2.280 172.439 174.700 0.032 0.000 1.063 276 T CA -1.851 60.261 62.100 0.021 0.000 1.010 276 T CB 1.868 70.747 68.868 0.018 0.000 1.214 276 T HN 0.226 nan 8.240 nan 0.000 0.533 277 P HA -0.024 nan 4.420 nan 0.000 0.218 277 P C 1.202 178.530 177.300 0.047 0.000 1.148 277 P CA 1.334 64.457 63.100 0.039 0.000 0.822 277 P CB -0.171 31.546 31.700 0.027 0.000 0.784 278 T N -5.648 108.929 114.554 0.038 0.000 3.176 278 T HA 0.242 4.598 4.350 0.010 0.000 0.263 278 T C 0.505 175.233 174.700 0.047 0.000 1.021 278 T CA -0.404 61.720 62.100 0.040 0.000 0.905 278 T CB -0.814 68.070 68.868 0.026 0.000 1.057 278 T HN -0.195 nan 8.240 nan 0.000 0.558 279 S N 4.074 119.807 115.700 0.056 0.000 2.563 279 S HA 0.172 4.647 4.470 0.010 0.000 0.294 279 S C 0.696 175.356 174.600 0.100 0.000 1.279 279 S CA -0.388 57.850 58.200 0.064 0.000 1.069 279 S CB -0.073 63.167 63.200 0.066 0.000 0.828 279 S HN 0.882 nan 8.310 nan 0.000 0.497 280 N N 1.721 120.477 118.700 0.094 0.000 2.538 280 N HA 0.376 5.122 4.740 0.010 0.000 0.292 280 N C 0.507 176.182 175.510 0.276 0.000 1.262 280 N CA -0.818 52.322 53.050 0.150 0.000 0.976 280 N CB -0.190 38.333 38.487 0.061 0.000 1.161 280 N HN 0.267 nan 8.380 nan 0.000 0.598 281 F N -0.487 119.482 119.950 0.031 0.000 2.095 281 F HA -0.119 4.415 4.527 0.011 0.000 0.298 281 F C 2.746 178.490 175.800 -0.094 0.000 1.104 281 F CA 1.143 59.157 58.000 0.023 0.000 1.232 281 F CB -1.220 37.809 39.000 0.048 0.000 0.987 281 F HN 0.582 nan 8.300 nan 0.000 0.475 282 S N -0.521 115.221 115.700 0.069 0.000 2.370 282 S HA -0.246 4.230 4.470 0.010 0.000 0.226 282 S C 1.968 176.497 174.600 -0.119 0.000 1.033 282 S CA 1.601 59.752 58.200 -0.081 0.000 1.011 282 S CB -0.247 62.904 63.200 -0.083 0.000 0.852 282 S HN 0.506 nan 8.310 nan 0.000 0.457 283 Q N -0.098 119.669 119.800 -0.056 0.000 2.224 283 Q HA -0.022 4.324 4.340 0.010 0.000 0.203 283 Q C 2.139 178.063 176.000 -0.126 0.000 0.970 283 Q CA 1.153 56.910 55.803 -0.078 0.000 0.865 283 Q CB -0.244 28.481 28.738 -0.021 0.000 0.922 283 Q HN 0.491 nan 8.270 nan 0.000 0.445 284 L N 0.965 122.123 121.223 -0.108 0.000 2.056 284 L HA -0.165 4.180 4.340 0.010 0.000 0.207 284 L C 2.329 178.927 176.870 -0.455 0.000 1.078 284 L CA 1.749 56.483 54.840 -0.178 0.000 0.749 284 L CB -0.406 41.623 42.059 -0.050 0.000 0.901 284 L HN 0.048 nan 8.230 nan 0.000 0.433 285 R N -0.267 119.819 120.500 -0.691 0.000 2.083 285 R HA -0.200 4.146 4.340 0.010 0.000 0.237 285 R C 2.160 178.095 176.300 -0.609 0.000 1.137 285 R CA 1.688 57.101 56.100 -1.145 0.000 0.951 285 R CB -0.543 29.183 30.300 -0.955 0.000 0.851 285 R HN 0.507 nan 8.270 nan 0.000 0.434 286 A N 0.777 123.362 122.820 -0.392 0.000 1.908 286 A HA -0.149 4.176 4.320 0.010 0.000 0.218 286 A C 2.411 179.794 177.584 -0.335 0.000 1.181 286 A CA 1.912 53.772 52.037 -0.295 0.000 0.627 286 A CB -0.896 17.977 19.000 -0.212 0.000 0.818 286 A HN 0.597 nan 8.150 nan 0.000 0.445 287 A N -0.299 122.328 122.820 -0.321 0.000 1.902 287 A HA 0.157 4.483 4.320 0.010 0.000 0.217 287 A C 2.506 179.869 177.584 -0.369 0.000 1.181 287 A CA 2.176 54.004 52.037 -0.349 0.000 0.623 287 A CB -1.001 17.902 19.000 -0.162 0.000 0.818 287 A HN 1.096 nan 8.150 nan 0.000 0.443 288 A N -0.775 121.830 122.820 -0.359 0.000 1.930 288 A HA 0.075 4.400 4.320 0.010 0.000 0.217 288 A C 2.218 179.695 177.584 -0.178 0.000 1.175 288 A CA 1.585 53.441 52.037 -0.301 0.000 0.627 288 A CB -0.789 18.029 19.000 -0.304 0.000 0.815 288 A HN 0.343 nan 8.150 nan 0.000 0.443 289 V N -0.167 119.617 119.914 -0.216 0.000 2.295 289 V HA -0.272 3.854 4.120 0.010 0.000 0.246 289 V C 2.759 178.756 176.094 -0.162 0.000 1.049 289 V CA 2.390 64.606 62.300 -0.139 0.000 1.024 289 V CB -0.637 31.096 31.823 -0.150 0.000 0.648 289 V HN 0.711 nan 8.190 nan 0.000 0.447 290 Q N 0.200 119.824 119.800 -0.293 0.000 2.167 290 Q HA -0.140 4.206 4.340 0.010 0.000 0.202 290 Q C 2.275 178.115 176.000 -0.268 0.000 0.970 290 Q CA 2.099 57.691 55.803 -0.351 0.000 0.855 290 Q CB -0.386 27.960 28.738 -0.652 0.000 0.911 290 Q HN 0.621 nan 8.270 nan 0.000 0.438 291 S N 0.053 115.608 115.700 -0.241 0.000 2.368 291 S HA -0.140 4.336 4.470 0.010 0.000 0.225 291 S C 1.916 176.527 174.600 0.018 0.000 1.030 291 S CA 1.035 59.226 58.200 -0.015 0.000 0.999 291 S CB -0.569 62.653 63.200 0.035 0.000 0.844 291 S HN 0.605 nan 8.310 nan 0.000 0.459 292 A N 1.262 124.108 122.820 0.044 0.000 1.930 292 A HA -0.078 4.247 4.320 0.010 0.000 0.217 292 A C 2.319 179.967 177.584 0.107 0.000 1.175 292 A CA 1.885 54.026 52.037 0.174 0.000 0.627 292 A CB -1.248 17.877 19.000 0.208 0.000 0.815 292 A HN 0.463 nan 8.150 nan 0.000 0.443 293 T N 0.419 114.990 114.554 0.027 0.000 2.746 293 T HA -0.132 4.224 4.350 0.010 0.000 0.267 293 T C 1.494 176.185 174.700 -0.015 0.000 1.039 293 T CA 1.601 63.708 62.100 0.011 0.000 1.142 293 T CB -0.453 68.401 68.868 -0.025 0.000 0.866 293 T HN 0.468 nan 8.240 nan 0.000 0.444 294 D N 1.073 121.456 120.400 -0.028 0.000 2.133 294 D HA -0.046 4.600 4.640 0.010 0.000 0.195 294 D C 2.037 178.272 176.300 -0.109 0.000 0.997 294 D CA 0.955 54.939 54.000 -0.026 0.000 0.840 294 D CB -0.328 40.494 40.800 0.037 0.000 0.947 294 D HN 0.332 nan 8.370 nan 0.000 0.452 295 L N -1.493 119.589 121.223 -0.235 0.000 2.127 295 L HA -0.056 4.290 4.340 0.010 0.000 0.203 295 L C 1.403 177.840 176.870 -0.722 0.000 1.080 295 L CA 0.771 55.253 54.840 -0.598 0.000 0.768 295 L CB -0.032 41.399 42.059 -1.047 0.000 0.924 295 L HN 0.046 nan 8.230 nan 0.000 0.444 296 Y N -0.780 119.540 120.300 0.033 0.000 2.471 296 Y HA 0.513 5.064 4.550 0.002 0.000 0.249 296 Y C 0.920 176.831 175.900 0.017 0.000 1.116 296 Y CA -0.196 57.920 58.100 0.026 0.000 1.240 296 Y CB 0.649 39.126 38.460 0.028 0.000 1.251 296 Y HN 0.054 nan 8.280 nan 0.000 0.527 297 G N -0.049 108.809 108.800 0.096 0.000 2.784 297 G HA2 -0.157 3.809 3.960 0.010 0.000 0.686 297 G HA3 -0.157 3.809 3.960 0.010 0.000 0.686 297 G C 0.494 175.432 174.900 0.063 0.000 1.156 297 G CA -0.278 44.862 45.100 0.066 0.000 0.757 297 G HN 0.073 nan 8.290 nan 0.000 0.642 298 S N 0.047 115.768 115.700 0.034 0.000 2.400 298 S HA -0.129 4.346 4.470 0.010 0.000 0.232 298 S C 2.317 176.933 174.600 0.027 0.000 1.025 298 S CA 2.362 60.576 58.200 0.022 0.000 0.993 298 S CB -0.236 62.968 63.200 0.008 0.000 0.808 298 S HN 1.972 nan 8.310 nan 0.000 0.478 299 T N 0.345 114.917 114.554 0.031 0.000 3.145 299 T HA 0.268 4.624 4.350 0.010 0.000 0.255 299 T C 0.600 175.318 174.700 0.031 0.000 1.039 299 T CA -0.067 62.048 62.100 0.025 0.000 0.928 299 T CB -0.326 68.553 68.868 0.019 0.000 1.029 299 T HN 0.373 nan 8.240 nan 0.000 0.554 300 S N 0.762 116.492 115.700 0.050 0.000 2.584 300 S HA 0.152 4.628 4.470 0.010 0.000 0.270 300 S C 1.347 175.960 174.600 0.021 0.000 1.346 300 S CA -0.466 57.764 58.200 0.050 0.000 1.018 300 S CB 1.272 64.537 63.200 0.108 0.000 0.899 300 S HN 0.242 nan 8.310 nan 0.000 0.542 301 Q N 0.975 120.771 119.800 -0.007 0.000 2.112 301 Q HA -0.186 4.160 4.340 0.010 0.000 0.206 301 Q C 1.666 177.645 176.000 -0.035 0.000 0.987 301 Q CA 2.352 58.138 55.803 -0.028 0.000 0.858 301 Q CB -0.638 28.069 28.738 -0.052 0.000 0.905 301 Q HN 0.889 nan 8.270 nan 0.000 0.420 302 E N -0.893 119.269 120.200 -0.064 0.000 2.058 302 E HA -0.144 4.212 4.350 0.010 0.000 0.194 302 E C 1.996 178.616 176.600 0.033 0.000 0.997 302 E CA 1.565 57.919 56.400 -0.077 0.000 0.801 302 E CB -0.366 29.201 29.700 -0.221 0.000 0.746 302 E HN 0.209 nan 8.360 nan 0.000 0.450 303 V N 0.861 120.816 119.914 0.067 0.000 2.343 303 V HA -0.286 3.840 4.120 0.010 0.000 0.247 303 V C 2.187 178.310 176.094 0.048 0.000 1.051 303 V CA 1.846 64.186 62.300 0.067 0.000 1.036 303 V CB -0.828 31.029 31.823 0.057 0.000 0.654 303 V HN 0.374 nan 8.190 nan 0.000 0.451 304 A N -0.587 122.251 122.820 0.030 0.000 1.933 304 A HA -0.188 4.138 4.320 0.010 0.000 0.218 304 A C 2.467 180.068 177.584 0.028 0.000 1.175 304 A CA 2.199 54.250 52.037 0.024 0.000 0.628 304 A CB -0.566 18.441 19.000 0.011 0.000 0.814 304 A HN 0.517 nan 8.150 nan 0.000 0.444 305 S N -0.559 115.151 115.700 0.016 0.000 2.387 305 S HA -0.079 4.397 4.470 0.010 0.000 0.226 305 S C 1.864 176.491 174.600 0.046 0.000 1.026 305 S CA 1.147 59.351 58.200 0.007 0.000 0.972 305 S CB -0.336 62.846 63.200 -0.030 0.000 0.814 305 S HN 0.329 nan 8.310 nan 0.000 0.477 306 V N 2.276 122.246 119.914 0.094 0.000 2.332 306 V HA -0.223 3.903 4.120 0.010 0.000 0.248 306 V C 2.311 178.568 176.094 0.272 0.000 1.055 306 V CA 1.670 64.093 62.300 0.205 0.000 1.038 306 V CB -0.528 31.425 31.823 0.216 0.000 0.651 306 V HN 0.440 nan 8.190 nan 0.000 0.450 307 K N -0.473 120.024 120.400 0.162 0.000 2.057 307 K HA -0.241 4.085 4.320 0.010 0.000 0.207 307 K C 2.288 178.969 176.600 0.135 0.000 1.049 307 K CA 1.742 58.114 56.287 0.141 0.000 0.931 307 K CB -0.237 32.302 32.500 0.066 0.000 0.714 307 K HN 0.539 nan 8.250 nan 0.000 0.440 308 Q N 0.135 119.987 119.800 0.086 0.000 2.061 308 Q HA -0.155 4.191 4.340 0.010 0.000 0.204 308 Q C 2.168 178.202 176.000 0.056 0.000 0.984 308 Q CA 1.708 57.547 55.803 0.061 0.000 0.846 308 Q CB -0.196 28.559 28.738 0.028 0.000 0.902 308 Q HN 0.353 nan 8.270 nan 0.000 0.421 309 A N 0.058 122.889 122.820 0.018 0.000 1.898 309 A HA -0.149 4.177 4.320 0.010 0.000 0.216 309 A C 1.766 179.276 177.584 -0.124 0.000 1.181 309 A CA 1.105 53.087 52.037 -0.092 0.000 0.620 309 A CB -0.678 18.194 19.000 -0.213 0.000 0.819 309 A HN 0.309 nan 8.150 nan 0.000 0.442 310 F N 0.557 120.519 119.950 0.020 0.000 2.146 310 F HA -0.124 4.407 4.527 0.008 0.000 0.298 310 F C 2.091 177.891 175.800 0.000 0.000 1.096 310 F CA 1.585 59.586 58.000 0.001 0.000 1.275 310 F CB -0.391 38.598 39.000 -0.019 0.000 1.008 310 F HN 0.184 nan 8.300 nan 0.000 0.480 311 D N 0.227 120.732 120.400 0.175 0.000 2.106 311 D HA -0.215 4.431 4.640 0.010 0.000 0.191 311 D C 2.363 178.740 176.300 0.128 0.000 0.997 311 D CA 1.607 55.678 54.000 0.118 0.000 0.834 311 D CB -0.747 40.113 40.800 0.099 0.000 0.956 311 D HN 0.204 nan 8.370 nan 0.000 0.448 312 A N 0.347 123.253 122.820 0.144 0.000 1.948 312 A HA -0.168 4.157 4.320 0.010 0.000 0.220 312 A C 2.145 179.933 177.584 0.340 0.000 1.177 312 A CA 2.053 54.237 52.037 0.245 0.000 0.636 312 A CB -0.597 18.549 19.000 0.243 0.000 0.815 312 A HN 0.280 nan 8.150 nan 0.000 0.449 313 V N -4.088 115.921 119.914 0.158 0.000 3.514 313 V HA 0.566 4.692 4.120 0.010 0.000 0.301 313 V C 1.187 177.008 176.094 -0.454 0.000 1.346 313 V CA 0.521 62.845 62.300 0.041 0.000 1.156 313 V CB -0.880 30.977 31.823 0.057 0.000 1.029 313 V HN 1.533 nan 8.190 nan 0.000 0.428 314 G N 0.303 108.889 108.800 -0.357 0.000 2.136 314 G HA2 -0.177 3.788 3.960 0.010 0.000 0.242 314 G HA3 -0.177 3.788 3.960 0.010 0.000 0.242 314 G C 0.139 174.953 174.900 -0.144 0.000 0.989 314 G CA 0.434 45.309 45.100 -0.376 0.000 0.682 314 G HN 1.877 nan 8.290 nan 0.000 0.522 315 V N -1.577 118.308 119.914 -0.048 0.000 2.384 315 V HA 0.854 4.979 4.120 0.010 0.000 0.287 315 V C 0.115 176.185 176.094 -0.039 0.000 1.020 315 V CA -1.131 61.108 62.300 -0.101 0.000 0.850 315 V CB 1.580 33.399 31.823 -0.008 0.000 0.987 315 V HN 0.188 nan 8.190 nan 0.000 0.436 316 K N 0.000 120.336 120.400 -0.107 0.000 2.780 316 K HA 0.000 4.326 4.320 0.010 0.000 0.191 316 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 316 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543