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 3p7p_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.099 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 1 I CB 0.000 37.795 38.000 -0.341 0.000 1.214 2 T N 4.151 118.685 114.554 -0.033 0.000 2.780 2 T HA 0.729 5.079 4.350 -0.000 0.000 0.294 2 T C 0.059 174.750 174.700 -0.014 0.000 0.949 2 T CA 0.241 62.337 62.100 -0.008 0.000 1.074 2 T CB 1.120 69.986 68.868 -0.005 0.000 0.910 2 T HN 0.913 nan 8.240 nan 0.000 0.501 3 G N 1.989 110.795 108.800 0.012 0.000 2.340 3 G HA2 0.511 4.471 3.960 -0.000 0.000 0.299 3 G HA3 0.511 4.471 3.960 -0.000 0.000 0.299 3 G C -0.886 174.056 174.900 0.069 0.000 1.291 3 G CA -0.916 44.202 45.100 0.031 0.000 0.841 3 G HN 0.673 nan 8.290 nan 0.000 0.500 4 T N 0.123 114.749 114.554 0.121 0.000 2.889 4 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 4 T C 0.457 175.236 174.700 0.133 0.000 0.995 4 T CA -0.342 61.829 62.100 0.119 0.000 1.092 4 T CB 1.452 70.401 68.868 0.135 0.000 0.954 4 T HN 0.554 nan 8.240 nan 0.000 0.506 5 S N 2.691 118.445 115.700 0.090 0.000 2.516 5 S HA 0.442 4.912 4.470 -0.000 0.000 0.282 5 S C 0.879 175.545 174.600 0.109 0.000 1.286 5 S CA -0.756 57.495 58.200 0.084 0.000 1.066 5 S CB 0.068 63.291 63.200 0.039 0.000 0.884 5 S HN 0.950 nan 8.310 nan 0.000 0.491 6 T N -0.794 113.848 114.554 0.146 0.000 2.888 6 T HA 0.746 5.096 4.350 -0.000 0.000 0.288 6 T C -0.766 174.005 174.700 0.118 0.000 1.063 6 T CA -0.860 61.337 62.100 0.163 0.000 1.010 6 T CB 1.106 70.158 68.868 0.306 0.000 1.214 6 T HN 0.248 nan 8.240 nan 0.000 0.533 7 V N 0.940 120.907 119.914 0.088 0.000 2.447 7 V HA 0.716 4.836 4.120 -0.000 0.000 0.292 7 V C 0.733 176.847 176.094 0.032 0.000 1.021 7 V CA -0.554 61.777 62.300 0.050 0.000 0.850 7 V CB 1.030 32.871 31.823 0.031 0.000 1.005 7 V HN 1.296 nan 8.190 nan 0.000 0.426 8 G N 2.364 111.187 108.800 0.039 0.000 2.531 8 G HA2 0.695 4.655 3.960 -0.000 0.000 0.313 8 G HA3 0.695 4.655 3.960 -0.000 0.000 0.313 8 G C -1.106 173.799 174.900 0.009 0.000 1.238 8 G CA -0.674 44.465 45.100 0.064 0.000 0.994 8 G HN 0.762 nan 8.290 nan 0.000 0.493 9 V N -0.751 119.168 119.914 0.009 0.000 2.888 9 V HA 0.939 5.058 4.120 -0.000 0.000 0.309 9 V C 0.105 175.947 176.094 -0.419 0.000 1.114 9 V CA 0.583 62.814 62.300 -0.116 0.000 0.940 9 V CB 1.746 33.571 31.823 0.004 0.000 1.021 9 V HN 1.596 nan 8.190 nan 0.000 0.426 10 G N 4.840 113.284 108.800 -0.593 0.000 2.619 10 G HA2 0.596 4.556 3.960 -0.000 0.000 0.305 10 G HA3 0.596 4.556 3.960 -0.000 0.000 0.305 10 G C -1.732 172.871 174.900 -0.494 0.000 1.330 10 G CA -0.986 43.535 45.100 -0.965 0.000 0.789 10 G HN 0.760 nan 8.290 nan 0.000 0.487 11 R N -0.712 119.636 120.500 -0.253 0.000 2.514 11 R HA 0.594 4.933 4.340 -0.000 0.000 0.301 11 R C 0.606 176.842 176.300 -0.107 0.000 0.962 11 R CA -0.178 55.897 56.100 -0.041 0.000 0.882 11 R CB 1.869 32.259 30.300 0.150 0.000 1.143 11 R HN 0.732 nan 8.270 nan 0.000 0.452 12 G N 0.358 109.076 108.800 -0.136 0.000 2.563 12 G HA2 0.151 4.110 3.960 -0.000 0.000 0.283 12 G HA3 0.151 4.110 3.960 -0.000 0.000 0.283 12 G C 1.032 175.902 174.900 -0.051 0.000 1.309 12 G CA -0.644 44.370 45.100 -0.144 0.000 1.022 12 G HN 0.379 nan 8.290 nan 0.000 0.501 13 V N 0.008 119.900 119.914 -0.036 0.000 2.324 13 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 13 V C 2.426 178.540 176.094 0.033 0.000 1.060 13 V CA 1.530 63.837 62.300 0.011 0.000 1.042 13 V CB -0.605 31.231 31.823 0.022 0.000 0.650 13 V HN 0.472 nan 8.190 nan 0.000 0.450 14 L N 0.117 121.359 121.223 0.031 0.000 2.627 14 L HA 0.350 4.690 4.340 -0.000 0.000 0.232 14 L C 1.600 178.485 176.870 0.026 0.000 1.150 14 L CA 0.716 55.576 54.840 0.034 0.000 0.917 14 L CB -0.538 41.544 42.059 0.037 0.000 1.104 14 L HN 0.550 nan 8.230 nan 0.000 0.445 15 G N 0.770 109.586 108.800 0.025 0.000 2.141 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 15 G C -0.108 174.807 174.900 0.026 0.000 0.982 15 G CA 0.213 45.335 45.100 0.036 0.000 0.662 15 G HN 0.551 nan 8.290 nan 0.000 0.527 16 D N 0.132 120.530 120.400 -0.004 0.000 2.225 16 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 16 D C 0.200 176.469 176.300 -0.052 0.000 1.096 16 D CA -0.450 53.534 54.000 -0.028 0.000 0.863 16 D CB 1.239 42.009 40.800 -0.050 0.000 1.156 16 D HN 0.420 nan 8.370 nan 0.000 0.450 17 Q N 1.446 121.236 119.800 -0.017 0.000 2.261 17 Q HA 0.265 4.605 4.340 -0.000 0.000 0.252 17 Q C -0.543 175.391 176.000 -0.109 0.000 0.915 17 Q CA -0.565 55.239 55.803 0.001 0.000 0.915 17 Q CB 0.741 29.550 28.738 0.119 0.000 1.204 17 Q HN 0.581 nan 8.270 nan 0.000 0.421 18 K N 2.244 122.535 120.400 -0.181 0.000 2.556 18 K HA 0.414 4.734 4.320 -0.000 0.000 0.274 18 K C -1.277 175.225 176.600 -0.164 0.000 0.966 18 K CA -0.973 55.164 56.287 -0.250 0.000 0.865 18 K CB 0.933 33.052 32.500 -0.635 0.000 1.444 18 K HN 0.438 nan 8.250 nan 0.000 0.433 19 N N 1.647 120.315 118.700 -0.053 0.000 2.524 19 N HA 0.428 5.168 4.740 -0.000 0.000 0.283 19 N C -0.181 175.356 175.510 0.046 0.000 1.142 19 N CA -0.425 52.622 53.050 -0.005 0.000 0.984 19 N CB 0.862 39.368 38.487 0.032 0.000 1.155 19 N HN 0.570 nan 8.380 nan 0.000 0.467 20 I N -1.463 119.096 120.570 -0.019 0.000 2.647 20 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 20 I C -0.723 175.392 176.117 -0.002 0.000 1.078 20 I CA -0.916 60.380 61.300 -0.007 0.000 1.048 20 I CB 1.611 39.526 38.000 -0.142 0.000 1.239 20 I HN 0.220 nan 8.210 nan 0.000 0.421 21 N N 3.415 122.135 118.700 0.033 0.000 2.430 21 N HA 0.484 5.224 4.740 -0.000 0.000 0.265 21 N C 0.010 175.579 175.510 0.099 0.000 1.100 21 N CA -0.020 53.053 53.050 0.038 0.000 0.961 21 N CB 1.246 39.717 38.487 -0.026 0.000 1.075 21 N HN 0.817 nan 8.380 nan 0.000 0.478 22 T N -1.405 113.206 114.554 0.095 0.000 2.773 22 T HA 0.626 4.976 4.350 -0.000 0.000 0.278 22 T C -0.321 174.491 174.700 0.186 0.000 1.011 22 T CA -0.770 61.414 62.100 0.141 0.000 1.014 22 T CB 1.705 70.712 68.868 0.232 0.000 1.293 22 T HN 0.174 nan 8.240 nan 0.000 0.554 23 T N 1.059 115.768 114.554 0.259 0.000 2.921 23 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 23 T C -2.058 172.836 174.700 0.323 0.000 1.013 23 T CA -0.486 61.754 62.100 0.233 0.000 0.990 23 T CB 1.104 70.050 68.868 0.130 0.000 1.023 23 T HN 0.639 nan 8.240 nan 0.000 0.447 24 Y N 2.347 122.711 120.300 0.107 0.000 2.331 24 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 24 Y C -0.093 175.802 175.900 -0.009 0.000 0.976 24 Y CA -0.535 57.531 58.100 -0.056 0.000 1.137 24 Y CB 1.259 39.599 38.460 -0.199 0.000 1.172 24 Y HN 0.561 nan 8.280 nan 0.000 0.478 25 S N 4.782 120.030 115.700 -0.752 0.000 2.397 25 S HA 0.364 4.834 4.470 -0.000 0.000 0.190 25 S C 0.068 174.344 174.600 -0.541 0.000 1.100 25 S CA 0.303 58.144 58.200 -0.597 0.000 1.150 25 S CB -0.256 62.854 63.200 -0.151 0.000 1.302 25 S HN 1.034 nan 8.310 nan 0.000 0.417 26 T N 2.025 116.018 114.554 -0.934 0.000 12.892 26 T HA -0.264 4.086 4.350 -0.000 0.000 0.418 26 T C 0.024 174.390 174.700 -0.558 0.000 1.450 26 T CA 2.070 63.853 62.100 -0.528 0.000 2.382 26 T CB -1.558 67.181 68.868 -0.215 0.000 2.816 26 T HN 0.672 nan 8.240 nan 0.000 0.702 27 Y N -0.268 119.798 120.300 -0.390 0.000 2.568 27 Y HA 0.618 5.168 4.550 -0.000 0.000 0.327 27 Y C -0.114 175.526 175.900 -0.434 0.000 1.163 27 Y CA -1.201 56.678 58.100 -0.367 0.000 1.219 27 Y CB 0.886 39.019 38.460 -0.545 0.000 1.308 27 Y HN 0.225 nan 8.280 nan 0.000 0.503 28 Y N 0.890 121.255 120.300 0.108 0.000 2.367 28 Y HA 0.328 4.878 4.550 -0.000 0.000 0.342 28 Y C -0.951 174.991 175.900 0.070 0.000 0.979 28 Y CA -0.693 57.529 58.100 0.203 0.000 1.161 28 Y CB 0.216 38.847 38.460 0.285 0.000 1.155 28 Y HN 0.389 nan 8.280 nan 0.000 0.503 29 Y N 2.336 122.836 120.300 0.332 0.000 2.419 29 Y HA 0.364 4.914 4.550 -0.000 0.000 0.328 29 Y C 0.087 176.062 175.900 0.125 0.000 1.162 29 Y CA -1.104 57.131 58.100 0.225 0.000 1.174 29 Y CB 1.031 39.553 38.460 0.103 0.000 1.228 29 Y HN 0.412 nan 8.280 nan 0.000 0.473 30 L N 3.497 124.820 121.223 0.166 0.000 2.415 30 L HA 0.168 4.508 4.340 -0.000 0.000 0.269 30 L C -0.299 176.458 176.870 -0.189 0.000 1.244 30 L CA 0.338 54.974 54.840 -0.340 0.000 1.113 30 L CB -0.425 41.247 42.059 -0.645 0.000 1.352 30 L HN 0.556 nan 8.230 nan 0.000 0.433 31 Q N 1.954 121.719 119.800 -0.058 0.000 2.295 31 Q HA 0.179 4.519 4.340 -0.000 0.000 0.259 31 Q C -1.469 174.465 176.000 -0.109 0.000 0.966 31 Q CA -0.697 55.001 55.803 -0.175 0.000 0.763 31 Q CB 2.134 30.741 28.738 -0.220 0.000 1.283 31 Q HN 0.285 nan 8.270 nan 0.000 0.445 32 D N 3.115 123.418 120.400 -0.161 0.000 2.412 32 D HA 0.196 4.836 4.640 -0.000 0.000 0.224 32 D C -0.235 175.913 176.300 -0.254 0.000 1.093 32 D CA -0.204 53.697 54.000 -0.165 0.000 0.850 32 D CB 0.825 41.452 40.800 -0.289 0.000 1.046 32 D HN 0.674 nan 8.370 nan 0.000 0.507 33 N N 1.125 119.724 118.700 -0.170 0.000 2.461 33 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 33 N C 1.403 176.836 175.510 -0.129 0.000 1.134 33 N CA 0.583 53.547 53.050 -0.143 0.000 0.878 33 N CB 0.410 38.851 38.487 -0.077 0.000 0.972 33 N HN 0.453 nan 8.380 nan 0.000 0.456 34 T N -2.003 112.461 114.554 -0.149 0.000 3.081 34 T HA 0.141 4.491 4.350 -0.000 0.000 0.255 34 T C 0.664 175.244 174.700 -0.200 0.000 1.113 34 T CA 0.110 62.130 62.100 -0.134 0.000 1.082 34 T CB 0.141 68.943 68.868 -0.110 0.000 0.939 34 T HN -0.001 nan 8.240 nan 0.000 0.506 35 R N 0.930 121.232 120.500 -0.331 0.000 2.388 35 R HA 0.560 4.900 4.340 -0.000 0.000 0.314 35 R C 1.071 177.058 176.300 -0.522 0.000 0.959 35 R CA -0.173 55.545 56.100 -0.636 0.000 0.851 35 R CB 1.436 31.081 30.300 -1.092 0.000 1.168 35 R HN 0.341 nan 8.270 nan 0.000 0.472 36 G N 2.699 111.343 108.800 -0.259 0.000 2.596 36 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 36 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 36 G C 0.003 174.882 174.900 -0.035 0.000 1.240 36 G CA 0.348 45.423 45.100 -0.042 0.000 0.985 36 G HN 0.664 nan 8.290 nan 0.000 0.555 37 D N 3.007 123.419 120.400 0.019 0.000 2.370 37 D HA 0.455 5.094 4.640 -0.000 0.000 0.230 37 D C 1.115 177.520 176.300 0.175 0.000 1.143 37 D CA 1.555 55.602 54.000 0.078 0.000 0.834 37 D CB -0.266 40.586 40.800 0.087 0.000 0.944 37 D HN 1.634 nan 8.370 nan 0.000 0.504 38 G N 0.631 109.451 108.800 0.034 0.000 2.640 38 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 38 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 38 G C -0.952 173.916 174.900 -0.053 0.000 1.229 38 G CA -1.005 44.026 45.100 -0.116 0.000 0.796 38 G HN 0.133 nan 8.290 nan 0.000 0.654 39 I N 0.815 121.208 120.570 -0.295 0.000 2.406 39 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 39 I C -0.689 175.350 176.117 -0.130 0.000 0.999 39 I CA -0.699 60.552 61.300 -0.083 0.000 1.124 39 I CB 1.518 39.381 38.000 -0.229 0.000 1.289 39 I HN 0.319 nan 8.210 nan 0.000 0.441 40 F N 3.257 123.326 119.950 0.199 0.000 2.518 40 F HA 0.500 5.027 4.527 -0.000 0.000 0.323 40 F C 0.198 176.124 175.800 0.210 0.000 1.129 40 F CA -0.659 57.436 58.000 0.159 0.000 0.920 40 F CB 2.173 41.242 39.000 0.116 0.000 1.160 40 F HN 0.214 nan 8.300 nan 0.000 0.440 41 T N 2.723 117.414 114.554 0.227 0.000 2.829 41 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 41 T C -1.273 173.520 174.700 0.155 0.000 0.999 41 T CA -0.662 61.589 62.100 0.253 0.000 0.983 41 T CB 0.949 69.897 68.868 0.134 0.000 0.968 41 T HN 0.263 nan 8.240 nan 0.000 0.446 42 Y N 0.556 121.045 120.300 0.315 0.000 2.562 42 Y HA 0.519 5.068 4.550 -0.000 0.000 0.343 42 Y C 0.013 176.163 175.900 0.417 0.000 1.025 42 Y CA -1.404 56.896 58.100 0.333 0.000 1.082 42 Y CB 1.290 39.876 38.460 0.210 0.000 1.264 42 Y HN 0.467 nan 8.280 nan 0.000 0.478 43 D N 0.618 121.327 120.400 0.514 0.000 2.329 43 D HA 0.445 5.085 4.640 -0.000 0.000 0.232 43 D C 0.229 176.678 176.300 0.249 0.000 1.088 43 D CA -0.138 54.092 54.000 0.383 0.000 0.835 43 D CB 1.723 42.532 40.800 0.015 0.000 1.078 43 D HN 0.683 nan 8.370 nan 0.000 0.495 44 A N 3.892 126.866 122.820 0.256 0.000 2.169 44 A HA 0.033 4.353 4.320 -0.000 0.000 0.212 44 A C 0.923 178.567 177.584 0.099 0.000 1.153 44 A CA 0.251 52.396 52.037 0.181 0.000 0.756 44 A CB -0.346 18.798 19.000 0.240 0.000 0.813 44 A HN 0.761 nan 8.150 nan 0.000 0.471 45 K N -2.423 118.006 120.400 0.048 0.000 3.071 45 K HA -0.275 4.045 4.320 -0.000 0.000 0.265 45 K C -0.477 176.050 176.600 -0.122 0.000 1.060 45 K CA 0.658 56.867 56.287 -0.130 0.000 0.767 45 K CB -2.294 30.165 32.500 -0.069 0.000 1.241 45 K HN 0.592 nan 8.250 nan 0.000 0.486 46 Y N -3.407 116.984 120.300 0.151 0.000 4.798 46 Y HA -0.352 4.197 4.550 -0.001 0.000 0.237 46 Y C 0.817 176.700 175.900 -0.029 0.000 1.017 46 Y CA 1.126 59.272 58.100 0.077 0.000 2.010 46 Y CB -1.573 36.929 38.460 0.070 0.000 1.582 46 Y HN 0.282 nan 8.280 nan 0.000 0.621 47 R N -0.185 120.349 120.500 0.055 0.000 2.843 47 R HA 0.716 5.056 4.340 -0.000 0.000 0.232 47 R C 1.348 177.522 176.300 -0.210 0.000 1.305 47 R CA 0.240 56.309 56.100 -0.051 0.000 1.096 47 R CB 0.269 30.563 30.300 -0.010 0.000 1.455 47 R HN 0.193 nan 8.270 nan 0.000 0.520 48 T N -3.965 110.458 114.554 -0.219 0.000 3.145 48 T HA 0.058 4.408 4.350 -0.000 0.000 0.281 48 T C 0.368 175.094 174.700 0.044 0.000 1.003 48 T CA -0.428 61.512 62.100 -0.267 0.000 0.901 48 T CB -0.143 68.517 68.868 -0.346 0.000 1.112 48 T HN 0.584 nan 8.240 nan 0.000 0.535 49 T N 1.822 116.387 114.554 0.018 0.000 2.761 49 T HA 0.658 5.008 4.350 -0.000 0.000 0.296 49 T C -0.164 174.562 174.700 0.043 0.000 0.934 49 T CA -0.696 61.422 62.100 0.030 0.000 1.091 49 T CB 0.618 69.490 68.868 0.007 0.000 0.896 49 T HN 0.303 nan 8.240 nan 0.000 0.515 50 L N 4.861 126.094 121.223 0.016 0.000 2.334 50 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 50 L C -0.835 175.965 176.870 -0.116 0.000 1.013 50 L CA -2.243 52.570 54.840 -0.045 0.000 0.816 50 L CB 2.083 44.097 42.059 -0.075 0.000 1.278 50 L HN 0.530 nan 8.230 nan 0.000 0.431 51 P HA 0.151 nan 4.420 nan 0.000 0.240 51 P C 0.567 177.798 177.300 -0.115 0.000 1.190 51 P CA 0.652 63.553 63.100 -0.333 0.000 0.781 51 P CB 0.697 31.851 31.700 -0.909 0.000 0.931 52 G N 0.189 108.987 108.800 -0.004 0.000 2.508 52 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.220 52 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.220 52 G C -0.797 174.239 174.900 0.226 0.000 1.287 52 G CA -0.285 44.883 45.100 0.113 0.000 0.916 52 G HN 0.294 nan 8.290 nan 0.000 0.574 53 S N -0.073 115.777 115.700 0.250 0.000 2.489 53 S HA 0.579 5.049 4.470 -0.000 0.000 0.291 53 S C 0.184 174.961 174.600 0.295 0.000 1.151 53 S CA -0.467 57.872 58.200 0.231 0.000 1.082 53 S CB 1.737 64.976 63.200 0.064 0.000 1.019 53 S HN 1.263 nan 8.310 nan 0.000 0.492 54 L N 4.372 125.701 121.223 0.177 0.000 2.601 54 L HA 0.028 4.368 4.340 -0.000 0.000 0.277 54 L C 0.032 177.003 176.870 0.167 0.000 1.219 54 L CA 0.239 54.994 54.840 -0.141 0.000 0.915 54 L CB -0.080 41.907 42.059 -0.121 0.000 1.160 54 L HN 0.766 nan 8.230 nan 0.000 0.494 55 W N 7.078 128.382 121.300 0.007 0.000 2.381 55 W HA 0.406 5.066 4.660 0.001 0.000 0.321 55 W C -0.581 175.984 176.519 0.076 0.000 1.407 55 W CA -0.225 57.162 57.345 0.070 0.000 1.274 55 W CB 0.552 30.036 29.460 0.041 0.000 1.310 55 W HN 0.744 nan 8.180 nan 0.000 0.551 56 A N 6.017 128.752 122.820 -0.142 0.000 2.330 56 A HA 0.399 4.719 4.320 -0.000 0.000 0.313 56 A C -1.164 176.276 177.584 -0.239 0.000 1.124 56 A CA -0.566 51.219 52.037 -0.420 0.000 0.774 56 A CB 1.404 19.937 19.000 -0.778 0.000 1.198 56 A HN 0.602 nan 8.150 nan 0.000 0.465 57 D N 2.158 122.567 120.400 0.014 0.000 2.879 57 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 57 D C 0.808 177.270 176.300 0.270 0.000 1.171 57 D CA 0.127 54.179 54.000 0.086 0.000 0.868 57 D CB 2.396 43.119 40.800 -0.130 0.000 1.598 57 D HN 0.429 nan 8.370 nan 0.000 0.497 58 A N 3.101 126.062 122.820 0.235 0.000 1.969 58 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 58 A C 1.147 178.875 177.584 0.240 0.000 1.169 58 A CA 1.864 54.043 52.037 0.236 0.000 0.635 58 A CB -0.044 19.034 19.000 0.130 0.000 0.810 58 A HN 0.668 nan 8.150 nan 0.000 0.445 59 D N -4.350 116.082 120.400 0.054 0.000 2.520 59 D HA 0.078 4.718 4.640 -0.000 0.000 0.223 59 D C 0.382 176.397 176.300 -0.475 0.000 1.186 59 D CA 0.242 54.185 54.000 -0.094 0.000 0.821 59 D CB -0.568 40.187 40.800 -0.075 0.000 1.072 59 D HN 0.141 nan 8.370 nan 0.000 0.518 60 N N 0.081 118.428 118.700 -0.589 0.000 2.800 60 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 60 N C -1.135 174.189 175.510 -0.310 0.000 1.078 60 N CA 0.775 53.491 53.050 -0.556 0.000 0.804 60 N CB -1.160 36.696 38.487 -1.051 0.000 1.135 60 N HN 0.540 nan 8.380 nan 0.000 0.565 61 Q N -0.616 118.913 119.800 -0.452 0.000 2.316 61 Q HA 0.467 4.807 4.340 -0.000 0.000 0.264 61 Q C -0.606 175.097 176.000 -0.495 0.000 0.987 61 Q CA -0.415 55.233 55.803 -0.259 0.000 0.852 61 Q CB 0.764 29.516 28.738 0.024 0.000 1.287 61 Q HN 0.226 nan 8.270 nan 0.000 0.448 62 F N 1.886 121.599 119.950 -0.395 0.000 2.627 62 F HA 0.312 4.839 4.527 -0.000 0.000 0.329 62 F C -0.151 175.439 175.800 -0.349 0.000 1.378 62 F CA -0.331 57.500 58.000 -0.282 0.000 1.134 62 F CB 0.303 39.126 39.000 -0.296 0.000 1.229 62 F HN 0.552 nan 8.300 nan 0.000 0.537 63 F N 0.419 120.433 119.950 0.107 0.000 2.695 63 F HA 0.425 4.952 4.527 -0.000 0.000 0.303 63 F C 1.524 177.378 175.800 0.090 0.000 1.091 63 F CA -0.496 57.550 58.000 0.078 0.000 1.300 63 F CB -0.258 38.766 39.000 0.040 0.000 1.071 63 F HN 0.123 nan 8.300 nan 0.000 0.578 64 A N 0.348 123.326 122.820 0.262 0.000 2.445 64 A HA 0.306 4.626 4.320 -0.000 0.000 0.242 64 A C 1.610 179.342 177.584 0.246 0.000 1.075 64 A CA 0.410 52.589 52.037 0.237 0.000 0.777 64 A CB 0.156 19.302 19.000 0.242 0.000 1.013 64 A HN 0.362 nan 8.150 nan 0.000 0.493 65 S N 1.090 116.926 115.700 0.227 0.000 2.383 65 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 65 S C 1.673 176.455 174.600 0.302 0.000 1.030 65 S CA 1.880 60.214 58.200 0.223 0.000 1.002 65 S CB -0.815 62.500 63.200 0.191 0.000 0.829 65 S HN 0.830 nan 8.310 nan 0.000 0.467 66 Y N 2.923 123.373 120.300 0.251 0.000 2.333 66 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 66 Y C 1.565 177.783 175.900 0.530 0.000 1.144 66 Y CA 1.694 60.016 58.100 0.370 0.000 1.228 66 Y CB -0.397 38.208 38.460 0.242 0.000 0.985 66 Y HN 0.229 nan 8.280 nan 0.000 0.542 67 D N -0.342 120.326 120.400 0.448 0.000 2.183 67 D HA -0.099 4.540 4.640 -0.000 0.000 0.203 67 D C 2.310 178.563 176.300 -0.079 0.000 0.969 67 D CA 1.085 55.243 54.000 0.264 0.000 0.842 67 D CB -0.550 40.434 40.800 0.306 0.000 0.957 67 D HN 0.435 nan 8.370 nan 0.000 0.484 68 A N 1.816 124.636 122.820 0.000 0.000 1.903 68 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 68 A C -0.158 177.308 177.584 -0.197 0.000 1.191 68 A CA 1.669 53.657 52.037 -0.080 0.000 0.638 68 A CB -1.601 17.403 19.000 0.006 0.000 0.823 68 A HN 0.213 nan 8.150 nan 0.000 0.451 69 P HA -0.054 nan 4.420 nan 0.000 0.218 69 P C 1.628 178.675 177.300 -0.422 0.000 1.149 69 P CA 1.759 64.667 63.100 -0.319 0.000 0.817 69 P CB -0.074 31.380 31.700 -0.410 0.000 0.785 70 A N -0.670 121.799 122.820 -0.584 0.000 1.929 70 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 70 A C 2.289 179.523 177.584 -0.584 0.000 1.176 70 A CA 1.315 52.922 52.037 -0.717 0.000 0.628 70 A CB -1.640 16.430 19.000 -1.550 0.000 0.816 70 A HN -0.017 nan 8.150 nan 0.000 0.444 71 V N 0.851 120.438 119.914 -0.546 0.000 2.252 71 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 71 V C 2.231 178.118 176.094 -0.346 0.000 1.056 71 V CA 2.527 64.557 62.300 -0.450 0.000 1.022 71 V CB -0.772 30.824 31.823 -0.378 0.000 0.641 71 V HN 0.508 nan 8.190 nan 0.000 0.445 72 D N -0.036 120.158 120.400 -0.344 0.000 2.117 72 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 72 D C 2.235 178.394 176.300 -0.235 0.000 0.982 72 D CA 1.555 55.334 54.000 -0.368 0.000 0.828 72 D CB -0.437 40.250 40.800 -0.189 0.000 0.967 72 D HN 0.422 nan 8.370 nan 0.000 0.464 73 A N 0.370 123.033 122.820 -0.261 0.000 1.883 73 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 73 A C 2.084 179.668 177.584 0.000 0.000 1.186 73 A CA 2.057 53.965 52.037 -0.215 0.000 0.624 73 A CB -0.914 17.933 19.000 -0.254 0.000 0.822 73 A HN 0.298 nan 8.150 nan 0.000 0.444 74 H N -2.638 116.341 119.070 -0.151 0.000 2.326 74 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 74 H C 1.846 177.115 175.328 -0.098 0.000 1.081 74 H CA 2.097 58.072 56.048 -0.121 0.000 1.334 74 H CB -0.362 29.259 29.762 -0.234 0.000 1.385 74 H HN 0.580 nan 8.280 nan 0.000 0.504 75 Y N -0.588 119.576 120.300 -0.227 0.000 2.184 75 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 75 Y C 1.589 177.379 175.900 -0.184 0.000 1.129 75 Y CA 1.504 59.425 58.100 -0.298 0.000 1.144 75 Y CB -0.323 37.863 38.460 -0.456 0.000 0.995 75 Y HN 0.201 nan 8.280 nan 0.000 0.513 76 Y N -0.326 120.046 120.300 0.120 0.000 2.373 76 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 76 Y C 2.549 178.479 175.900 0.051 0.000 1.129 76 Y CA 0.411 58.561 58.100 0.082 0.000 1.226 76 Y CB -1.331 37.186 38.460 0.095 0.000 1.000 76 Y HN 0.240 nan 8.280 nan 0.000 0.549 77 A N 0.336 123.258 122.820 0.170 0.000 1.917 77 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 77 A C 2.658 180.297 177.584 0.092 0.000 1.182 77 A CA 1.985 54.109 52.037 0.145 0.000 0.633 77 A CB -1.416 17.656 19.000 0.120 0.000 0.819 77 A HN 0.457 nan 8.150 nan 0.000 0.448 78 G N -0.796 107.961 108.800 -0.071 0.000 2.408 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G C 1.495 176.400 174.900 0.008 0.000 1.150 78 G CA 1.175 46.206 45.100 -0.116 0.000 0.776 78 G HN 0.332 nan 8.290 nan 0.000 0.542 79 V N 1.107 121.017 119.914 -0.006 0.000 2.295 79 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 79 V C 3.156 179.386 176.094 0.228 0.000 1.049 79 V CA 2.352 64.733 62.300 0.134 0.000 1.024 79 V CB -0.995 30.949 31.823 0.203 0.000 0.648 79 V HN 0.384 nan 8.190 nan 0.000 0.447 80 T N -0.781 113.907 114.554 0.224 0.000 2.746 80 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 80 T C 1.754 176.645 174.700 0.318 0.000 1.039 80 T CA 2.067 64.322 62.100 0.257 0.000 1.142 80 T CB -0.424 68.606 68.868 0.270 0.000 0.866 80 T HN 0.566 nan 8.240 nan 0.000 0.444 81 Y N 2.467 122.868 120.300 0.168 0.000 2.128 81 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 81 Y C 2.012 177.965 175.900 0.088 0.000 1.154 81 Y CA 1.662 59.838 58.100 0.126 0.000 1.149 81 Y CB -0.457 38.031 38.460 0.048 0.000 0.976 81 Y HN 0.125 nan 8.280 nan 0.000 0.505 82 D N -1.032 119.522 120.400 0.256 0.000 2.117 82 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 82 D C 1.936 178.186 176.300 -0.083 0.000 0.987 82 D CA 1.625 55.719 54.000 0.158 0.000 0.829 82 D CB -0.837 40.120 40.800 0.262 0.000 0.961 82 D HN 0.536 nan 8.370 nan 0.000 0.460 83 Y N 0.315 120.426 120.300 -0.314 0.000 2.097 83 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 83 Y C 2.091 177.629 175.900 -0.603 0.000 1.152 83 Y CA 1.628 59.249 58.100 -0.798 0.000 1.136 83 Y CB -0.567 37.434 38.460 -0.766 0.000 0.975 83 Y HN -0.055 nan 8.280 nan 0.000 0.498 84 Y N 0.625 120.722 120.300 -0.339 0.000 2.181 84 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 84 Y C 2.679 178.282 175.900 -0.495 0.000 1.146 84 Y CA 2.078 59.929 58.100 -0.414 0.000 1.164 84 Y CB -0.529 37.782 38.460 -0.249 0.000 0.982 84 Y HN 0.124 nan 8.280 nan 0.000 0.515 85 K N 0.097 120.285 120.400 -0.353 0.000 2.001 85 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 85 K C 1.680 178.103 176.600 -0.294 0.000 1.048 85 K CA 1.761 57.849 56.287 -0.331 0.000 0.932 85 K CB -0.109 32.181 32.500 -0.351 0.000 0.715 85 K HN 0.198 nan 8.250 nan 0.000 0.437 86 N N 0.085 118.601 118.700 -0.306 0.000 2.270 86 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 86 N C 1.662 176.948 175.510 -0.373 0.000 1.016 86 N CA 1.001 53.906 53.050 -0.242 0.000 0.870 86 N CB 0.170 38.599 38.487 -0.096 0.000 0.979 86 N HN 0.063 nan 8.380 nan 0.000 0.431 87 V N -0.051 119.452 119.914 -0.686 0.000 2.795 87 V HA 0.014 4.134 4.120 -0.000 0.000 0.243 87 V C 1.045 176.539 176.094 -0.999 0.000 1.069 87 V CA 0.949 62.694 62.300 -0.925 0.000 1.089 87 V CB -0.130 30.808 31.823 -1.476 0.000 0.756 87 V HN 0.315 nan 8.190 nan 0.000 0.471 88 H N -0.816 117.879 119.070 -0.625 0.000 2.893 88 H HA 0.274 4.830 4.556 -0.000 0.000 0.270 88 H C 0.891 175.962 175.328 -0.429 0.000 1.095 88 H CA 0.056 55.704 56.048 -0.667 0.000 1.186 88 H CB 0.138 29.163 29.762 -1.229 0.000 1.562 88 H HN 0.401 nan 8.280 nan 0.000 0.536 89 N N 1.579 120.129 118.700 -0.250 0.000 2.721 89 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 89 N C -0.179 175.256 175.510 -0.126 0.000 1.072 89 N CA 0.327 53.282 53.050 -0.158 0.000 0.710 89 N CB -0.826 37.603 38.487 -0.098 0.000 0.993 89 N HN 0.395 nan 8.380 nan 0.000 0.547 90 R N 0.638 121.043 120.500 -0.158 0.000 2.338 90 R HA 0.408 4.748 4.340 -0.000 0.000 0.317 90 R C -0.435 175.733 176.300 -0.220 0.000 0.968 90 R CA -0.654 55.375 56.100 -0.119 0.000 0.849 90 R CB 0.570 30.848 30.300 -0.037 0.000 1.128 90 R HN 0.218 nan 8.270 nan 0.000 0.448 91 L N 4.406 125.511 121.223 -0.197 0.000 2.270 91 L HA 0.247 4.587 4.340 -0.000 0.000 0.286 91 L C 0.490 177.226 176.870 -0.224 0.000 1.059 91 L CA -0.130 54.574 54.840 -0.227 0.000 0.839 91 L CB 0.981 42.984 42.059 -0.092 0.000 1.221 91 L HN 0.961 nan 8.230 nan 0.000 0.431 92 S N 1.943 117.457 115.700 -0.309 0.000 3.585 92 S HA -0.296 4.174 4.470 -0.000 0.000 0.638 92 S C 0.861 175.287 174.600 -0.291 0.000 2.340 92 S CA 1.193 59.292 58.200 -0.168 0.000 2.517 92 S CB -0.413 62.729 63.200 -0.096 0.000 0.329 92 S HN 0.717 nan 8.310 nan 0.000 1.795 93 Y N 0.773 120.924 120.300 -0.248 0.000 2.395 93 Y HA 0.186 4.735 4.550 -0.000 0.000 0.293 93 Y C 1.894 177.532 175.900 -0.438 0.000 1.123 93 Y CA 1.162 59.036 58.100 -0.377 0.000 1.227 93 Y CB -0.615 37.622 38.460 -0.372 0.000 1.012 93 Y HN 0.611 nan 8.280 nan 0.000 0.552 94 D N -0.367 119.575 120.400 -0.763 0.000 2.340 94 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 94 D C 1.854 177.910 176.300 -0.406 0.000 1.039 94 D CA 0.594 54.077 54.000 -0.861 0.000 0.866 94 D CB -0.180 39.861 40.800 -1.264 0.000 0.913 94 D HN 0.533 nan 8.370 nan 0.000 0.523 95 G N 0.959 109.571 108.800 -0.314 0.000 2.184 95 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.264 95 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.264 95 G C 0.591 175.395 174.900 -0.160 0.000 0.975 95 G CA 0.375 45.364 45.100 -0.185 0.000 0.642 95 G HN 0.535 nan 8.290 nan 0.000 0.536 96 N N 0.462 119.037 118.700 -0.207 0.000 2.433 96 N HA 0.205 4.945 4.740 -0.000 0.000 0.270 96 N C 0.536 175.967 175.510 -0.133 0.000 1.354 96 N CA 0.298 53.264 53.050 -0.141 0.000 0.889 96 N CB -0.530 37.885 38.487 -0.119 0.000 1.285 96 N HN 0.429 nan 8.380 nan 0.000 0.503 97 N N -0.470 118.149 118.700 -0.134 0.000 2.747 97 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 97 N C -0.602 174.845 175.510 -0.105 0.000 1.107 97 N CA 0.351 53.374 53.050 -0.044 0.000 0.707 97 N CB -0.832 37.671 38.487 0.026 0.000 1.054 97 N HN 0.410 nan 8.380 nan 0.000 0.555 98 A N 0.378 123.017 122.820 -0.302 0.000 2.561 98 A HA 0.440 4.760 4.320 -0.000 0.000 0.234 98 A C 1.064 178.587 177.584 -0.102 0.000 1.055 98 A CA 0.557 52.408 52.037 -0.309 0.000 0.756 98 A CB 0.238 18.805 19.000 -0.722 0.000 0.986 98 A HN 0.568 nan 8.150 nan 0.000 0.505 99 A N 2.240 125.108 122.820 0.080 0.000 2.540 99 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 99 A C 0.167 177.984 177.584 0.388 0.000 1.061 99 A CA 0.146 52.344 52.037 0.269 0.000 0.758 99 A CB -0.358 18.796 19.000 0.256 0.000 0.991 99 A HN 0.724 nan 8.150 nan 0.000 0.502 100 I N 3.407 124.240 120.570 0.438 0.000 2.297 100 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 100 I C 0.422 176.835 176.117 0.493 0.000 1.033 100 I CA 0.022 61.627 61.300 0.508 0.000 1.253 100 I CB 0.752 39.000 38.000 0.413 0.000 1.396 100 I HN 0.651 nan 8.210 nan 0.000 0.476 101 R N 4.546 125.318 120.500 0.453 0.000 2.514 101 R HA 0.693 5.033 4.340 -0.000 0.000 0.301 101 R C -0.905 175.590 176.300 0.326 0.000 0.962 101 R CA -0.625 55.736 56.100 0.434 0.000 0.882 101 R CB 2.086 32.560 30.300 0.290 0.000 1.143 101 R HN 0.505 nan 8.270 nan 0.000 0.452 102 S N 0.663 116.604 115.700 0.402 0.000 2.536 102 S HA 0.471 4.940 4.470 -0.000 0.000 0.287 102 S C -0.914 173.899 174.600 0.355 0.000 1.101 102 S CA -0.829 57.566 58.200 0.324 0.000 0.950 102 S CB 2.220 65.678 63.200 0.430 0.000 1.056 102 S HN 0.476 nan 8.310 nan 0.000 0.481 103 S N 1.579 117.403 115.700 0.207 0.000 2.482 103 S HA 0.779 5.248 4.470 -0.000 0.000 0.303 103 S C -0.058 174.695 174.600 0.256 0.000 1.091 103 S CA -0.776 57.567 58.200 0.238 0.000 1.057 103 S CB 1.491 64.751 63.200 0.100 0.000 1.031 103 S HN 0.727 nan 8.310 nan 0.000 0.485 104 V N -0.201 119.870 119.914 0.261 0.000 3.166 104 V HA 0.669 4.789 4.120 -0.000 0.000 0.317 104 V C -0.039 176.166 176.094 0.185 0.000 1.136 104 V CA -0.818 61.573 62.300 0.152 0.000 1.035 104 V CB 0.746 32.506 31.823 -0.105 0.000 1.110 104 V HN 0.990 nan 8.190 nan 0.000 0.450 105 H N -1.522 117.668 119.070 0.200 0.000 2.791 105 H HA -0.211 4.345 4.556 0.000 0.000 0.302 105 H C -0.523 174.958 175.328 0.255 0.000 1.198 105 H CA 1.178 57.334 56.048 0.179 0.000 1.145 105 H CB -1.709 28.005 29.762 -0.080 0.000 1.385 105 H HN 0.923 nan 8.280 nan 0.000 0.409 106 Y N 1.241 121.674 120.300 0.220 0.000 2.436 106 Y HA 0.319 4.869 4.550 0.000 0.000 0.336 106 Y C 1.144 177.127 175.900 0.138 0.000 1.049 106 Y CA 1.231 59.404 58.100 0.121 0.000 1.294 106 Y CB 0.613 39.083 38.460 0.016 0.000 1.179 106 Y HN 0.519 nan 8.280 nan 0.000 0.520 107 S N 3.608 119.100 115.700 -0.348 0.000 3.307 107 S HA -0.268 4.202 4.470 -0.000 0.000 0.634 107 S C -0.924 173.739 174.600 0.105 0.000 2.711 107 S CA 0.871 58.915 58.200 -0.261 0.000 2.940 107 S CB -0.644 62.236 63.200 -0.534 0.000 0.331 107 S HN 0.881 nan 8.310 nan 0.000 1.766 108 Q N 0.162 120.012 119.800 0.083 0.000 2.340 108 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 108 Q C 0.591 176.671 176.000 0.133 0.000 1.031 108 Q CA -0.090 55.758 55.803 0.074 0.000 0.804 108 Q CB 1.590 30.310 28.738 -0.030 0.000 1.286 108 Q HN 1.749 nan 8.270 nan 0.000 0.448 109 G N 1.964 110.852 108.800 0.147 0.000 2.341 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G C -0.637 174.403 174.900 0.233 0.000 1.021 109 G CA 0.391 45.589 45.100 0.162 0.000 0.905 109 G HN 0.612 nan 8.290 nan 0.000 0.508 110 Y N 1.092 121.486 120.300 0.156 0.000 2.452 110 Y HA 0.418 4.968 4.550 -0.000 0.000 0.348 110 Y C 0.574 176.566 175.900 0.154 0.000 0.985 110 Y CA -1.407 56.800 58.100 0.178 0.000 1.214 110 Y CB 0.504 39.125 38.460 0.269 0.000 1.136 110 Y HN 0.145 nan 8.280 nan 0.000 0.523 111 N N 5.810 124.380 118.700 -0.216 0.000 3.259 111 N HA 0.057 4.797 4.740 -0.000 0.000 0.308 111 N C -0.967 174.239 175.510 -0.507 0.000 1.334 111 N CA 0.140 53.092 53.050 -0.164 0.000 1.202 111 N CB -0.571 38.002 38.487 0.144 0.000 1.485 111 N HN 0.680 nan 8.380 nan 0.000 0.549 112 N N -0.453 117.885 118.700 -0.604 0.000 3.348 112 N HA 0.594 5.334 4.740 -0.000 0.000 0.233 112 N C -2.114 173.346 175.510 -0.083 0.000 1.440 112 N CA -0.571 52.195 53.050 -0.473 0.000 0.887 112 N CB 1.116 39.262 38.487 -0.569 0.000 1.410 112 N HN 0.079 nan 8.380 nan 0.000 0.502 113 A N 0.592 123.430 122.820 0.031 0.000 2.574 113 A HA 0.825 5.144 4.320 -0.000 0.000 0.297 113 A C -1.791 175.870 177.584 0.130 0.000 1.062 113 A CA -0.497 51.549 52.037 0.016 0.000 0.686 113 A CB 0.566 19.545 19.000 -0.036 0.000 1.285 113 A HN 1.020 nan 8.150 nan 0.000 0.403 114 F N -1.307 118.538 119.950 -0.176 0.000 2.744 114 F HA 0.696 5.223 4.527 -0.001 0.000 0.311 114 F C -1.493 174.266 175.800 -0.069 0.000 1.144 114 F CA -1.271 56.687 58.000 -0.071 0.000 0.938 114 F CB 0.967 39.925 39.000 -0.070 0.000 1.292 114 F HN 0.812 nan 8.300 nan 0.000 0.444 115 W N 5.277 126.572 121.300 -0.008 0.000 2.349 115 W HA 0.312 4.972 4.660 0.000 0.000 0.309 115 W C -0.492 176.045 176.519 0.030 0.000 1.083 115 W CA -0.595 56.693 57.345 -0.095 0.000 1.224 115 W CB 1.762 31.191 29.460 -0.051 0.000 1.256 115 W HN 0.852 nan 8.180 nan 0.000 0.461 116 N N 4.140 122.502 118.700 -0.563 0.000 2.268 116 N HA 0.123 4.863 4.740 -0.000 0.000 0.204 116 N C 1.062 176.292 175.510 -0.466 0.000 1.124 116 N CA 0.599 53.478 53.050 -0.284 0.000 0.838 116 N CB 0.301 38.695 38.487 -0.156 0.000 0.994 116 N HN 0.788 nan 8.380 nan 0.000 0.489 117 G N -0.969 107.329 108.800 -0.838 0.000 2.254 117 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.225 117 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.225 117 G C 0.793 175.400 174.900 -0.487 0.000 1.003 117 G CA 0.353 45.222 45.100 -0.384 0.000 0.622 117 G HN 0.438 nan 8.290 nan 0.000 0.507 118 S N -0.005 115.090 115.700 -1.009 0.000 2.653 118 S HA 0.406 4.876 4.470 -0.000 0.000 0.259 118 S C 0.183 174.201 174.600 -0.970 0.000 1.076 118 S CA 0.872 58.671 58.200 -0.669 0.000 1.051 118 S CB 1.074 64.064 63.200 -0.349 0.000 0.994 118 S HN 1.112 nan 8.310 nan 0.000 0.552 119 E N -0.028 119.282 120.200 -1.484 0.000 2.429 119 E HA 0.468 4.818 4.350 -0.000 0.000 0.280 119 E C -1.386 174.827 176.600 -0.645 0.000 1.068 119 E CA -1.023 54.896 56.400 -0.802 0.000 0.837 119 E CB 0.571 30.029 29.700 -0.403 0.000 1.357 119 E HN -0.157 nan 8.360 nan 0.000 0.455 120 M N 1.438 120.953 119.600 -0.142 0.000 2.235 120 M HA 0.413 4.893 4.480 -0.000 0.000 0.351 120 M C -0.720 175.285 176.300 -0.491 0.000 1.178 120 M CA -0.765 54.404 55.300 -0.218 0.000 1.143 120 M CB 1.114 33.717 32.600 0.005 0.000 1.530 120 M HN 0.518 nan 8.290 nan 0.000 0.461 121 V N 4.309 123.688 119.914 -0.891 0.000 2.623 121 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 121 V C -1.488 174.073 176.094 -0.888 0.000 1.054 121 V CA -0.789 60.945 62.300 -0.942 0.000 0.882 121 V CB 1.891 32.730 31.823 -1.641 0.000 1.002 121 V HN 0.704 nan 8.190 nan 0.000 0.424 122 Y N 1.924 122.119 120.300 -0.175 0.000 2.350 122 Y HA 0.715 5.265 4.550 -0.000 0.000 0.338 122 Y C 0.877 176.872 175.900 0.159 0.000 0.961 122 Y CA -0.486 57.608 58.100 -0.011 0.000 1.100 122 Y CB 2.142 40.596 38.460 -0.010 0.000 1.179 122 Y HN 0.775 nan 8.280 nan 0.000 0.454 123 G N 1.075 110.143 108.800 0.446 0.000 2.634 123 G HA2 0.082 4.042 3.960 -0.000 0.000 0.255 123 G HA3 0.082 4.042 3.960 -0.000 0.000 0.255 123 G C 0.142 175.232 174.900 0.317 0.000 1.205 123 G CA -0.434 44.979 45.100 0.522 0.000 0.884 123 G HN 0.701 nan 8.290 nan 0.000 0.549 124 D N -0.203 120.392 120.400 0.324 0.000 2.350 124 D HA 0.213 4.853 4.640 -0.000 0.000 0.213 124 D C 1.639 178.073 176.300 0.223 0.000 1.031 124 D CA 1.179 55.333 54.000 0.257 0.000 0.861 124 D CB 0.188 41.192 40.800 0.341 0.000 0.926 124 D HN 0.889 nan 8.370 nan 0.000 0.520 125 G N 2.305 111.236 108.800 0.219 0.000 2.846 125 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.660 125 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.660 125 G C 0.150 175.165 174.900 0.191 0.000 1.464 125 G CA 0.061 45.297 45.100 0.227 0.000 0.891 125 G HN 0.214 nan 8.290 nan 0.000 0.552 126 D N -0.670 119.829 120.400 0.164 0.000 2.340 126 D HA 0.397 5.037 4.640 -0.000 0.000 0.217 126 D C 1.866 178.216 176.300 0.083 0.000 1.081 126 D CA 1.042 55.108 54.000 0.110 0.000 0.842 126 D CB -0.161 40.691 40.800 0.086 0.000 0.934 126 D HN 2.164 nan 8.370 nan 0.000 0.511 127 G N 0.048 108.906 108.800 0.096 0.000 2.212 127 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.266 127 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.266 127 G C 0.858 175.767 174.900 0.014 0.000 0.978 127 G CA 0.701 45.838 45.100 0.063 0.000 0.632 127 G HN 0.503 nan 8.290 nan 0.000 0.537 128 Q N -1.378 118.418 119.800 -0.007 0.000 2.622 128 Q HA 0.112 4.451 4.340 -0.000 0.000 0.208 128 Q C 2.559 178.461 176.000 -0.164 0.000 0.911 128 Q CA 0.996 56.759 55.803 -0.066 0.000 0.893 128 Q CB 0.141 28.852 28.738 -0.046 0.000 1.124 128 Q HN 0.407 nan 8.270 nan 0.000 0.634 129 T N 0.278 114.741 114.554 -0.150 0.000 2.812 129 T HA 0.070 4.420 4.350 -0.000 0.000 0.264 129 T C -0.166 174.245 174.700 -0.481 0.000 1.042 129 T CA 1.011 62.912 62.100 -0.332 0.000 1.140 129 T CB 0.047 68.838 68.868 -0.128 0.000 0.870 129 T HN 0.021 nan 8.240 nan 0.000 0.445 130 F N -0.119 119.806 119.950 -0.042 0.000 2.599 130 F HA 0.549 5.076 4.527 -0.000 0.000 0.311 130 F C -0.121 175.698 175.800 0.033 0.000 1.076 130 F CA -1.858 56.155 58.000 0.021 0.000 0.937 130 F CB 1.485 40.528 39.000 0.072 0.000 1.282 130 F HN -0.044 nan 8.300 nan 0.000 0.460 131 I N -0.442 120.292 120.570 0.272 0.000 3.210 131 I HA 0.645 4.815 4.170 -0.000 0.000 0.316 131 I C -2.619 173.627 176.117 0.214 0.000 1.067 131 I CA -2.857 58.562 61.300 0.198 0.000 1.047 131 I CB 0.869 38.947 38.000 0.130 0.000 1.352 131 I HN 0.238 nan 8.210 nan 0.000 0.565 132 P HA 0.028 nan 4.420 nan 0.000 0.260 132 P C 0.243 177.594 177.300 0.086 0.000 1.185 132 P CA 0.260 63.424 63.100 0.107 0.000 0.763 132 P CB 0.386 32.114 31.700 0.046 0.000 0.776 133 L N 3.241 124.518 121.223 0.090 0.000 2.275 133 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 133 L C 2.212 179.125 176.870 0.072 0.000 1.119 133 L CA 1.852 56.744 54.840 0.088 0.000 0.790 133 L CB -0.967 41.108 42.059 0.027 0.000 0.919 133 L HN 0.375 nan 8.230 nan 0.000 0.443 134 S N -1.141 114.480 115.700 -0.130 0.000 2.507 134 S HA -0.063 4.406 4.470 -0.000 0.000 0.235 134 S C 2.041 176.619 174.600 -0.038 0.000 0.988 134 S CA 0.635 58.596 58.200 -0.400 0.000 0.944 134 S CB -0.843 61.834 63.200 -0.871 0.000 0.762 134 S HN 0.402 nan 8.310 nan 0.000 0.526 135 G N 1.176 109.993 108.800 0.029 0.000 2.559 135 G HA2 0.293 4.253 3.960 -0.000 0.000 0.216 135 G HA3 0.293 4.253 3.960 -0.000 0.000 0.216 135 G C 0.552 175.512 174.900 0.100 0.000 1.126 135 G CA 0.214 45.390 45.100 0.128 0.000 0.778 135 G HN 0.706 nan 8.290 nan 0.000 0.543 136 G N -0.033 108.783 108.800 0.027 0.000 2.377 136 G HA2 0.423 4.383 3.960 -0.000 0.000 0.316 136 G HA3 0.423 4.383 3.960 -0.000 0.000 0.316 136 G C 0.744 175.508 174.900 -0.225 0.000 1.115 136 G CA -0.681 44.377 45.100 -0.070 0.000 0.952 136 G HN 0.152 nan 8.290 nan 0.000 0.441 137 I N 2.020 122.265 120.570 -0.541 0.000 2.264 137 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 137 I C 2.353 178.333 176.117 -0.227 0.000 1.111 137 I CA 1.874 62.788 61.300 -0.644 0.000 1.382 137 I CB 0.211 37.723 38.000 -0.814 0.000 1.060 137 I HN 0.607 nan 8.210 nan 0.000 0.418 138 D N 0.219 120.523 120.400 -0.160 0.000 2.178 138 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 138 D C 2.039 178.366 176.300 0.044 0.000 0.980 138 D CA 1.314 55.280 54.000 -0.056 0.000 0.842 138 D CB -0.955 39.805 40.800 -0.067 0.000 0.948 138 D HN 0.302 nan 8.370 nan 0.000 0.472 139 V N 0.669 120.608 119.914 0.040 0.000 2.307 139 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 139 V C 2.843 179.067 176.094 0.217 0.000 1.045 139 V CA 1.351 63.714 62.300 0.105 0.000 1.024 139 V CB -0.487 31.397 31.823 0.102 0.000 0.651 139 V HN 0.133 nan 8.190 nan 0.000 0.449 140 V N 0.534 120.580 119.914 0.220 0.000 2.233 140 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 140 V C 2.741 178.982 176.094 0.245 0.000 1.050 140 V CA 2.344 64.833 62.300 0.315 0.000 1.010 140 V CB -1.267 30.714 31.823 0.265 0.000 0.637 140 V HN 0.560 nan 8.190 nan 0.000 0.444 141 A N -0.904 122.015 122.820 0.164 0.000 1.972 141 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 141 A C 2.061 179.745 177.584 0.166 0.000 1.169 141 A CA 2.160 54.290 52.037 0.155 0.000 0.635 141 A CB -0.906 18.138 19.000 0.073 0.000 0.810 141 A HN 0.809 nan 8.150 nan 0.000 0.446 142 H N -0.244 118.865 119.070 0.066 0.000 2.289 142 H HA -0.162 4.394 4.556 -0.000 0.000 0.296 142 H C 1.982 177.309 175.328 -0.001 0.000 1.091 142 H CA 2.139 58.207 56.048 0.033 0.000 1.274 142 H CB 0.113 29.911 29.762 0.061 0.000 1.364 142 H HN 0.383 nan 8.280 nan 0.000 0.490 143 E N 0.410 120.812 120.200 0.336 0.000 2.107 143 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 143 E C 2.605 179.269 176.600 0.107 0.000 0.982 143 E CA 0.740 57.343 56.400 0.339 0.000 0.809 143 E CB -0.204 29.668 29.700 0.288 0.000 0.756 143 E HN 0.556 nan 8.360 nan 0.000 0.459 144 L N 0.802 122.058 121.223 0.056 0.000 2.141 144 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 144 L C 2.387 179.101 176.870 -0.261 0.000 1.094 144 L CA 1.184 55.953 54.840 -0.118 0.000 0.763 144 L CB -0.516 41.572 42.059 0.048 0.000 0.908 144 L HN 0.100 nan 8.230 nan 0.000 0.437 145 T N -2.103 112.370 114.554 -0.134 0.000 2.833 145 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 145 T C 1.767 176.301 174.700 -0.276 0.000 1.054 145 T CA 0.979 62.980 62.100 -0.164 0.000 1.135 145 T CB -0.316 68.552 68.868 -0.001 0.000 0.869 145 T HN 0.349 nan 8.240 nan 0.000 0.466 146 H N 1.086 120.012 119.070 -0.241 0.000 2.387 146 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 146 H C 2.600 177.626 175.328 -0.504 0.000 1.099 146 H CA 1.413 57.299 56.048 -0.270 0.000 1.315 146 H CB -0.581 29.080 29.762 -0.168 0.000 1.380 146 H HN 0.423 nan 8.280 nan 0.000 0.513 147 A N 0.634 122.929 122.820 -0.876 0.000 1.877 147 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 147 A C 2.884 180.253 177.584 -0.359 0.000 1.186 147 A CA 1.584 52.923 52.037 -1.163 0.000 0.620 147 A CB -0.882 16.808 19.000 -2.184 0.000 0.822 147 A HN 0.209 nan 8.150 nan 0.000 0.443 148 V N -0.145 119.570 119.914 -0.332 0.000 2.252 148 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 148 V C 2.763 178.801 176.094 -0.094 0.000 1.056 148 V CA 2.638 64.809 62.300 -0.214 0.000 1.022 148 V CB -1.409 30.167 31.823 -0.412 0.000 0.641 148 V HN 0.615 nan 8.190 nan 0.000 0.445 149 T N -0.456 114.044 114.554 -0.091 0.000 2.708 149 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 149 T C 1.637 176.342 174.700 0.008 0.000 1.037 149 T CA 1.718 63.809 62.100 -0.016 0.000 1.146 149 T CB -0.465 68.427 68.868 0.040 0.000 0.865 149 T HN 0.488 nan 8.240 nan 0.000 0.435 150 D N 0.209 120.604 120.400 -0.007 0.000 2.182 150 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 150 D C 1.296 177.546 176.300 -0.083 0.000 0.986 150 D CA 1.137 55.120 54.000 -0.028 0.000 0.847 150 D CB -0.277 40.510 40.800 -0.021 0.000 0.942 150 D HN 0.499 nan 8.370 nan 0.000 0.467 151 Y N -0.197 120.097 120.300 -0.011 0.000 2.466 151 Y HA 0.062 4.612 4.550 -0.000 0.000 0.272 151 Y C 1.900 177.780 175.900 -0.033 0.000 1.169 151 Y CA 0.546 58.649 58.100 0.005 0.000 1.285 151 Y CB 0.363 38.843 38.460 0.033 0.000 1.078 151 Y HN 0.032 nan 8.280 nan 0.000 0.523 152 T N -4.956 109.634 114.554 0.060 0.000 2.995 152 T HA 0.348 4.698 4.350 -0.000 0.000 0.170 152 T C 2.089 176.776 174.700 -0.022 0.000 0.844 152 T CA 0.380 62.474 62.100 -0.010 0.000 1.137 152 T CB -0.692 68.125 68.868 -0.084 0.000 2.193 152 T HN -0.116 nan 8.240 nan 0.000 0.384 153 A N 1.139 123.943 122.820 -0.026 0.000 1.902 153 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 153 A C 2.214 179.805 177.584 0.012 0.000 1.181 153 A CA 2.001 54.034 52.037 -0.005 0.000 0.623 153 A CB -1.743 17.267 19.000 0.015 0.000 0.818 153 A HN 2.109 nan 8.150 nan 0.000 0.443 154 G N -1.460 107.351 108.800 0.020 0.000 2.176 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 154 G C 0.046 174.979 174.900 0.055 0.000 1.024 154 G CA 0.174 45.288 45.100 0.023 0.000 0.755 154 G HN 0.562 nan 8.290 nan 0.000 0.507 155 L N 0.179 121.451 121.223 0.082 0.000 2.700 155 L HA 0.067 4.407 4.340 -0.000 0.000 0.276 155 L C 1.498 178.451 176.870 0.139 0.000 1.200 155 L CA 0.072 54.980 54.840 0.113 0.000 0.951 155 L CB 0.151 42.296 42.059 0.144 0.000 1.226 155 L HN 0.230 nan 8.230 nan 0.000 0.489 156 I N 3.805 124.444 120.570 0.114 0.000 2.710 156 I HA -0.184 3.986 4.170 -0.000 0.000 0.286 156 I C 0.315 176.537 176.117 0.175 0.000 1.181 156 I CA 0.330 61.705 61.300 0.125 0.000 1.430 156 I CB 0.085 38.133 38.000 0.081 0.000 1.367 156 I HN 0.409 nan 8.210 nan 0.000 0.577 157 Y N 6.511 126.834 120.300 0.038 0.000 2.851 157 Y HA 0.272 4.822 4.550 -0.000 0.000 0.369 157 Y C 0.186 176.107 175.900 0.034 0.000 1.226 157 Y CA 0.085 58.205 58.100 0.034 0.000 1.949 157 Y CB -0.282 38.184 38.460 0.010 0.000 2.059 157 Y HN 0.557 nan 8.280 nan 0.000 0.420 158 Q N 2.029 121.795 119.800 -0.056 0.000 2.479 158 Q HA 0.310 4.650 4.340 -0.000 0.000 0.276 158 Q C -0.392 175.577 176.000 -0.051 0.000 0.989 158 Q CA -0.615 55.148 55.803 -0.066 0.000 0.864 158 Q CB 0.925 29.666 28.738 0.005 0.000 1.444 158 Q HN 0.459 nan 8.270 nan 0.000 0.388 159 N N 1.133 119.800 118.700 -0.055 0.000 1.220 159 N HA -0.292 4.448 4.740 -0.000 0.000 0.114 159 N C 0.317 175.794 175.510 -0.055 0.000 0.835 159 N CA 1.581 54.597 53.050 -0.057 0.000 0.863 159 N CB -0.745 37.709 38.487 -0.054 0.000 0.992 159 N HN 0.845 nan 8.380 nan 0.000 0.632 160 E N 0.475 120.620 120.200 -0.092 0.000 2.077 160 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 160 E C 1.956 178.672 176.600 0.193 0.000 0.989 160 E CA 1.848 58.191 56.400 -0.095 0.000 0.800 160 E CB -0.173 29.369 29.700 -0.265 0.000 0.746 160 E HN 0.623 nan 8.360 nan 0.000 0.452 161 S N 0.305 116.080 115.700 0.125 0.000 2.382 161 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 161 S C 2.214 176.904 174.600 0.150 0.000 1.027 161 S CA 1.035 59.329 58.200 0.156 0.000 0.991 161 S CB -0.736 62.528 63.200 0.107 0.000 0.823 161 S HN 0.318 nan 8.310 nan 0.000 0.469 162 G N 1.431 110.269 108.800 0.065 0.000 2.422 162 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 162 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 162 G C 1.611 176.488 174.900 -0.038 0.000 1.146 162 G CA 0.753 45.811 45.100 -0.069 0.000 0.769 162 G HN 0.781 nan 8.290 nan 0.000 0.547 163 A N 0.449 123.334 122.820 0.108 0.000 1.968 163 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 163 A C 2.343 180.082 177.584 0.257 0.000 1.169 163 A CA 0.861 53.027 52.037 0.214 0.000 0.638 163 A CB -0.225 19.026 19.000 0.418 0.000 0.812 163 A HN 0.366 nan 8.150 nan 0.000 0.446 164 I N 0.075 120.832 120.570 0.312 0.000 2.179 164 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 164 I C 2.501 178.733 176.117 0.192 0.000 1.088 164 I CA 1.363 62.791 61.300 0.213 0.000 1.357 164 I CB -0.440 37.695 38.000 0.226 0.000 1.051 164 I HN 0.373 nan 8.210 nan 0.000 0.409 165 N N 1.025 119.851 118.700 0.211 0.000 2.061 165 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 165 N C 1.787 177.448 175.510 0.252 0.000 1.030 165 N CA 1.695 54.899 53.050 0.256 0.000 0.856 165 N CB -0.109 38.600 38.487 0.370 0.000 1.023 165 N HN 0.250 nan 8.380 nan 0.000 0.424 166 E N 0.710 121.068 120.200 0.263 0.000 2.038 166 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 166 E C 1.917 178.591 176.600 0.123 0.000 1.000 166 E CA 1.193 57.730 56.400 0.228 0.000 0.803 166 E CB -0.628 29.155 29.700 0.138 0.000 0.750 166 E HN 0.472 nan 8.360 nan 0.000 0.448 167 A N 1.673 124.562 122.820 0.115 0.000 1.883 167 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 167 A C 2.255 179.854 177.584 0.025 0.000 1.186 167 A CA 1.329 53.408 52.037 0.069 0.000 0.624 167 A CB -0.603 18.425 19.000 0.047 0.000 0.822 167 A HN 0.179 nan 8.150 nan 0.000 0.444 168 I N 0.205 120.824 120.570 0.082 0.000 2.194 168 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 168 I C 2.598 178.762 176.117 0.078 0.000 1.093 168 I CA 1.967 63.353 61.300 0.143 0.000 1.355 168 I CB -1.399 36.748 38.000 0.245 0.000 1.046 168 I HN 0.253 nan 8.210 nan 0.000 0.413 169 S N 0.333 115.940 115.700 -0.154 0.000 2.383 169 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 169 S C 1.555 176.019 174.600 -0.226 0.000 1.026 169 S CA 1.160 59.086 58.200 -0.458 0.000 0.981 169 S CB -0.149 62.209 63.200 -1.404 0.000 0.818 169 S HN 0.428 nan 8.310 nan 0.000 0.472 170 D N 1.290 121.673 120.400 -0.028 0.000 2.144 170 D HA 0.021 4.661 4.640 -0.000 0.000 0.200 170 D C 1.814 178.118 176.300 0.007 0.000 0.978 170 D CA 0.696 54.780 54.000 0.139 0.000 0.833 170 D CB -0.276 40.621 40.800 0.161 0.000 0.961 170 D HN 0.350 nan 8.370 nan 0.000 0.470 171 I N -0.012 120.494 120.570 -0.107 0.000 2.113 171 I HA -0.267 3.903 4.170 -0.000 0.000 0.238 171 I C 2.014 177.912 176.117 -0.365 0.000 1.070 171 I CA 0.980 62.103 61.300 -0.295 0.000 1.332 171 I CB -0.241 37.418 38.000 -0.568 0.000 1.044 171 I HN -0.103 nan 8.210 nan 0.000 0.402 172 F N 0.850 120.775 119.950 -0.042 0.000 2.325 172 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 172 F C 2.476 178.176 175.800 -0.167 0.000 1.090 172 F CA 1.105 59.055 58.000 -0.084 0.000 1.392 172 F CB -1.327 37.714 39.000 0.068 0.000 1.053 172 F HN 0.009 nan 8.300 nan 0.000 0.521 173 G N -0.768 108.065 108.800 0.054 0.000 2.418 173 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 173 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 173 G C 1.769 176.624 174.900 -0.076 0.000 1.158 173 G CA 1.534 46.647 45.100 0.021 0.000 0.771 173 G HN 0.290 nan 8.290 nan 0.000 0.545 174 T N 1.287 115.782 114.554 -0.099 0.000 2.777 174 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 174 T C 2.442 177.063 174.700 -0.132 0.000 1.040 174 T CA 0.787 62.790 62.100 -0.161 0.000 1.141 174 T CB -0.192 68.553 68.868 -0.204 0.000 0.868 174 T HN 0.148 nan 8.240 nan 0.000 0.444 175 L N 0.808 121.918 121.223 -0.188 0.000 2.131 175 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 175 L C 2.593 179.281 176.870 -0.303 0.000 1.092 175 L CA 0.713 55.446 54.840 -0.178 0.000 0.759 175 L CB -0.686 41.283 42.059 -0.150 0.000 0.903 175 L HN 0.148 nan 8.230 nan 0.000 0.435 176 V N -0.116 119.515 119.914 -0.471 0.000 2.358 176 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 176 V C 2.485 178.509 176.094 -0.118 0.000 1.047 176 V CA 1.929 63.980 62.300 -0.415 0.000 1.035 176 V CB -0.417 31.201 31.823 -0.343 0.000 0.658 176 V HN 0.494 nan 8.190 nan 0.000 0.452 177 E N -0.287 119.818 120.200 -0.158 0.000 2.085 177 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 177 E C 2.079 178.552 176.600 -0.212 0.000 0.994 177 E CA 1.764 58.038 56.400 -0.210 0.000 0.801 177 E CB -0.189 29.328 29.700 -0.307 0.000 0.743 177 E HN 0.578 nan 8.360 nan 0.000 0.453 178 F N -0.498 119.352 119.950 -0.166 0.000 2.146 178 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 178 F C 2.251 178.044 175.800 -0.011 0.000 1.096 178 F CA 1.415 59.344 58.000 -0.117 0.000 1.275 178 F CB -0.652 38.248 39.000 -0.166 0.000 1.008 178 F HN 0.165 nan 8.300 nan 0.000 0.480 179 Y N 0.610 120.952 120.300 0.071 0.000 2.128 179 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 179 Y C 2.328 178.258 175.900 0.049 0.000 1.154 179 Y CA 1.444 59.590 58.100 0.076 0.000 1.149 179 Y CB -0.714 37.807 38.460 0.102 0.000 0.976 179 Y HN -0.010 nan 8.280 nan 0.000 0.505 180 A N -0.183 122.665 122.820 0.046 0.000 2.014 180 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 180 A C 1.316 178.869 177.584 -0.051 0.000 1.163 180 A CA 1.088 53.114 52.037 -0.019 0.000 0.652 180 A CB -0.590 18.448 19.000 0.065 0.000 0.808 180 A HN 0.673 nan 8.150 nan 0.000 0.449 181 N N -1.515 117.148 118.700 -0.063 0.000 2.776 181 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 181 N C -0.826 174.637 175.510 -0.078 0.000 1.111 181 N CA 1.065 54.074 53.050 -0.068 0.000 0.711 181 N CB -1.461 37.004 38.487 -0.037 0.000 1.065 181 N HN 0.582 nan 8.380 nan 0.000 0.556 182 K N 1.024 121.366 120.400 -0.096 0.000 2.316 182 K HA 0.240 4.559 4.320 -0.000 0.000 0.267 182 K C 0.021 176.539 176.600 -0.136 0.000 1.025 182 K CA -0.736 55.502 56.287 -0.081 0.000 0.896 182 K CB 0.648 33.126 32.500 -0.037 0.000 1.124 182 K HN 0.218 nan 8.250 nan 0.000 0.451 183 N N 2.196 120.824 118.700 -0.120 0.000 2.689 183 N HA -0.143 4.597 4.740 -0.000 0.000 0.263 183 N C -2.431 172.924 175.510 -0.258 0.000 0.987 183 N CA 0.531 53.497 53.050 -0.140 0.000 0.782 183 N CB -1.188 37.244 38.487 -0.092 0.000 0.903 183 N HN 0.479 nan 8.380 nan 0.000 0.547 184 P HA 0.254 nan 4.420 nan 0.000 0.274 184 P C -0.014 176.841 177.300 -0.741 0.000 1.237 184 P CA 0.286 62.877 63.100 -0.848 0.000 0.793 184 P CB 0.866 31.640 31.700 -1.543 0.000 0.977 185 D N -0.960 118.990 120.400 -0.749 0.000 2.779 185 D HA 0.240 4.880 4.640 -0.000 0.000 0.331 185 D C -1.138 175.030 176.300 -0.220 0.000 1.331 185 D CA -0.587 53.260 54.000 -0.256 0.000 0.866 185 D CB -0.206 40.553 40.800 -0.069 0.000 1.409 185 D HN 0.259 nan 8.370 nan 0.000 0.486 186 W N 0.191 121.579 121.300 0.147 0.000 2.966 186 W HA 0.323 4.983 4.660 -0.000 0.000 0.406 186 W C -0.083 176.474 176.519 0.062 0.000 1.027 186 W CA -0.384 57.059 57.345 0.163 0.000 1.930 186 W CB 0.637 30.224 29.460 0.213 0.000 1.144 186 W HN 0.091 nan 8.180 nan 0.000 0.626 187 E N 0.776 121.072 120.200 0.161 0.000 2.243 187 E HA 0.416 4.766 4.350 -0.000 0.000 0.260 187 E C -0.238 176.377 176.600 0.026 0.000 0.985 187 E CA -0.824 55.639 56.400 0.104 0.000 0.858 187 E CB 2.229 31.986 29.700 0.095 0.000 1.210 187 E HN -0.221 nan 8.360 nan 0.000 0.411 188 I N 0.573 121.137 120.570 -0.011 0.000 2.410 188 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 188 I C 0.967 177.029 176.117 -0.092 0.000 1.009 188 I CA -0.236 61.039 61.300 -0.041 0.000 1.111 188 I CB 0.314 38.303 38.000 -0.019 0.000 1.262 188 I HN 0.856 nan 8.210 nan 0.000 0.443 189 G N 5.342 114.118 108.800 -0.040 0.000 2.141 189 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 189 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 189 G C 0.951 175.884 174.900 0.056 0.000 0.982 189 G CA 0.415 45.533 45.100 0.030 0.000 0.662 189 G HN 0.704 nan 8.290 nan 0.000 0.527 190 E N 1.007 121.212 120.200 0.008 0.000 2.160 190 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 190 E C 1.304 177.943 176.600 0.066 0.000 0.991 190 E CA 1.633 58.060 56.400 0.044 0.000 0.810 190 E CB -0.422 29.291 29.700 0.023 0.000 0.742 190 E HN 0.408 nan 8.360 nan 0.000 0.466 191 D N 0.809 121.236 120.400 0.045 0.000 2.312 191 D HA -0.064 4.576 4.640 -0.000 0.000 0.211 191 D C 1.792 178.144 176.300 0.087 0.000 0.964 191 D CA 1.541 55.567 54.000 0.043 0.000 0.877 191 D CB 0.446 41.250 40.800 0.006 0.000 0.924 191 D HN 0.357 nan 8.370 nan 0.000 0.515 192 V N -3.036 116.970 119.914 0.154 0.000 3.432 192 V HA 0.249 4.369 4.120 -0.000 0.000 0.298 192 V C 0.034 176.285 176.094 0.261 0.000 1.464 192 V CA -0.715 61.724 62.300 0.230 0.000 1.046 192 V CB -0.704 31.299 31.823 0.301 0.000 0.887 192 V HN -0.122 nan 8.190 nan 0.000 0.441 193 Y N 3.534 123.801 120.300 -0.055 0.000 2.313 193 Y HA 0.485 5.035 4.550 -0.000 0.000 0.332 193 Y C 1.147 176.889 175.900 -0.264 0.000 1.071 193 Y CA 0.186 58.053 58.100 -0.387 0.000 1.169 193 Y CB 0.842 39.076 38.460 -0.377 0.000 1.192 193 Y HN 0.600 nan 8.280 nan 0.000 0.487 194 T N 5.009 119.109 114.554 -0.756 0.000 2.898 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.464 194 T C -1.962 172.591 174.700 -0.245 0.000 0.778 194 T CA 0.078 61.839 62.100 -0.565 0.000 2.398 194 T CB -1.153 67.283 68.868 -0.720 0.000 1.647 194 T HN 0.648 nan 8.240 nan 0.000 0.549 195 P HA -0.020 nan 4.420 nan 0.000 0.221 195 P C 1.716 178.979 177.300 -0.062 0.000 1.145 195 P CA 1.496 64.555 63.100 -0.068 0.000 0.795 195 P CB -0.478 31.204 31.700 -0.029 0.000 0.775 196 G N -0.989 107.760 108.800 -0.086 0.000 2.813 196 G HA2 0.117 4.077 3.960 -0.000 0.000 0.209 196 G HA3 0.117 4.077 3.960 -0.000 0.000 0.209 196 G C 0.595 175.463 174.900 -0.055 0.000 1.150 196 G CA -0.024 45.040 45.100 -0.061 0.000 0.785 196 G HN 0.253 nan 8.290 nan 0.000 0.535 197 I N 0.945 121.473 120.570 -0.070 0.000 2.410 197 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 197 I C -0.233 175.877 176.117 -0.013 0.000 1.009 197 I CA -0.563 60.711 61.300 -0.043 0.000 1.111 197 I CB 2.135 40.099 38.000 -0.060 0.000 1.262 197 I HN -0.196 nan 8.210 nan 0.000 0.443 198 S N 3.657 119.360 115.700 0.005 0.000 2.564 198 S HA 0.372 4.842 4.470 -0.000 0.000 0.278 198 S C 1.077 175.703 174.600 0.042 0.000 1.333 198 S CA 0.832 59.044 58.200 0.020 0.000 1.048 198 S CB 0.957 64.166 63.200 0.015 0.000 0.900 198 S HN 1.094 nan 8.310 nan 0.000 0.505 199 G N 2.797 111.629 108.800 0.053 0.000 2.162 199 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 199 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 199 G C -0.223 174.748 174.900 0.119 0.000 0.976 199 G CA 0.386 45.527 45.100 0.070 0.000 0.655 199 G HN 0.804 nan 8.290 nan 0.000 0.533 200 D N -0.048 120.446 120.400 0.157 0.000 2.442 200 D HA 0.812 5.452 4.640 -0.000 0.000 0.254 200 D C 0.471 176.885 176.300 0.191 0.000 1.069 200 D CA 0.078 54.235 54.000 0.262 0.000 1.017 200 D CB 1.522 42.508 40.800 0.310 0.000 1.172 200 D HN 0.959 nan 8.370 nan 0.000 0.561 201 S N -1.032 114.648 115.700 -0.032 0.000 2.757 201 S HA 0.279 4.749 4.470 -0.000 0.000 0.285 201 S C 0.206 174.062 174.600 -1.239 0.000 1.196 201 S CA -0.746 57.174 58.200 -0.467 0.000 0.856 201 S CB 0.578 63.645 63.200 -0.223 0.000 1.212 201 S HN 0.234 nan 8.310 nan 0.000 0.516 202 L N 0.665 121.226 121.223 -1.103 0.000 2.131 202 L HA 0.476 4.816 4.340 -0.000 0.000 0.206 202 L C 0.957 177.372 176.870 -0.758 0.000 1.087 202 L CA 1.543 55.801 54.840 -0.968 0.000 0.767 202 L CB -0.775 40.971 42.059 -0.522 0.000 0.917 202 L HN 0.664 nan 8.230 nan 0.000 0.441 203 R N -2.157 118.047 120.500 -0.493 0.000 2.707 203 R HA 0.427 4.766 4.340 -0.000 0.000 0.272 203 R C -1.138 175.242 176.300 0.133 0.000 1.011 203 R CA -0.443 55.598 56.100 -0.097 0.000 0.893 203 R CB 2.022 32.324 30.300 0.003 0.000 1.233 203 R HN -0.100 nan 8.270 nan 0.000 0.464 204 S N 1.489 117.365 115.700 0.293 0.000 2.502 204 S HA 0.348 4.818 4.470 -0.000 0.000 0.304 204 S C 0.637 175.294 174.600 0.095 0.000 1.097 204 S CA -0.618 57.702 58.200 0.199 0.000 1.045 204 S CB 1.325 64.615 63.200 0.150 0.000 1.019 204 S HN 0.660 nan 8.310 nan 0.000 0.481 205 M N 2.920 122.580 119.600 0.099 0.000 2.287 205 M HA 0.003 4.483 4.480 -0.000 0.000 0.266 205 M C 2.275 178.445 176.300 -0.216 0.000 1.079 205 M CA 1.046 56.380 55.300 0.057 0.000 1.146 205 M CB -0.375 32.392 32.600 0.279 0.000 1.374 205 M HN 0.812 nan 8.290 nan 0.000 0.435 206 S N -0.641 114.795 115.700 -0.440 0.000 2.423 206 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 206 S C 0.657 174.863 174.600 -0.658 0.000 1.014 206 S CA 1.099 58.584 58.200 -1.191 0.000 0.965 206 S CB -0.114 62.399 63.200 -1.145 0.000 0.785 206 S HN 0.412 nan 8.310 nan 0.000 0.495 207 D N 0.847 121.053 120.400 -0.324 0.000 2.586 207 D HA 0.396 5.035 4.640 -0.000 0.000 0.254 207 D C -2.516 173.721 176.300 -0.104 0.000 1.248 207 D CA -2.087 51.791 54.000 -0.203 0.000 0.843 207 D CB 1.284 41.971 40.800 -0.188 0.000 1.332 207 D HN -0.089 nan 8.370 nan 0.000 0.523 208 P HA -0.125 nan 4.420 nan 0.000 0.217 208 P C 1.213 178.537 177.300 0.041 0.000 1.148 208 P CA 1.282 64.404 63.100 0.038 0.000 0.828 208 P CB 0.300 32.037 31.700 0.062 0.000 0.783 209 A N -0.240 122.588 122.820 0.012 0.000 2.070 209 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 209 A C 2.222 179.763 177.584 -0.071 0.000 1.159 209 A CA 1.428 53.471 52.037 0.010 0.000 0.656 209 A CB -1.161 17.857 19.000 0.030 0.000 0.800 209 A HN 0.133 nan 8.150 nan 0.000 0.453 210 K N -1.398 118.890 120.400 -0.186 0.000 2.127 210 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 210 K C 0.351 176.633 176.600 -0.530 0.000 1.047 210 K CA 1.900 57.932 56.287 -0.424 0.000 0.927 210 K CB -0.249 31.860 32.500 -0.653 0.000 0.716 210 K HN 0.593 nan 8.250 nan 0.000 0.450 211 Y N -0.946 119.354 120.300 0.000 0.000 2.636 211 Y HA 0.289 4.839 4.550 -0.000 0.000 0.260 211 Y C 0.989 176.893 175.900 0.008 0.000 1.177 211 Y CA -0.046 58.054 58.100 0.000 0.000 1.209 211 Y CB 1.096 39.546 38.460 -0.016 0.000 1.166 211 Y HN 0.275 nan 8.280 nan 0.000 0.531 212 G N -0.254 108.599 108.800 0.088 0.000 2.157 212 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 212 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 212 G C -0.282 174.668 174.900 0.084 0.000 0.979 212 G CA -0.023 45.122 45.100 0.074 0.000 0.650 212 G HN 0.263 nan 8.290 nan 0.000 0.529 213 D N 1.654 122.117 120.400 0.104 0.000 2.264 213 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 213 D C -1.908 174.466 176.300 0.123 0.000 1.070 213 D CA -1.185 52.881 54.000 0.111 0.000 0.912 213 D CB 1.444 42.319 40.800 0.126 0.000 1.193 213 D HN 0.154 nan 8.370 nan 0.000 0.427 214 P HA 0.053 nan 4.420 nan 0.000 0.268 214 P C -0.140 177.282 177.300 0.203 0.000 1.205 214 P CA -0.125 63.080 63.100 0.174 0.000 0.771 214 P CB 0.715 32.519 31.700 0.173 0.000 0.858 215 D N -0.406 120.160 120.400 0.277 0.000 2.535 215 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 215 D C 0.049 176.671 176.300 0.537 0.000 1.238 215 D CA 0.040 54.245 54.000 0.342 0.000 0.824 215 D CB -0.236 40.780 40.800 0.360 0.000 1.045 215 D HN 0.429 nan 8.370 nan 0.000 0.500 216 H N -0.861 118.378 119.070 0.282 0.000 3.112 216 H HA 0.039 4.595 4.556 -0.000 0.000 0.347 216 H C -0.810 174.638 175.328 0.200 0.000 1.188 216 H CA -0.554 55.617 56.048 0.205 0.000 1.240 216 H CB 1.122 30.837 29.762 -0.078 0.000 1.920 216 H HN -0.174 nan 8.280 nan 0.000 0.535 217 Y N 3.097 123.280 120.300 -0.195 0.000 2.256 217 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 217 Y C 2.473 178.427 175.900 0.090 0.000 1.155 217 Y CA 2.576 60.677 58.100 0.002 0.000 1.203 217 Y CB 0.120 38.552 38.460 -0.046 0.000 0.980 217 Y HN 0.576 nan 8.280 nan 0.000 0.530 218 S N -0.853 115.029 115.700 0.305 0.000 2.507 218 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 218 S C 1.340 175.973 174.600 0.055 0.000 0.988 218 S CA 0.910 59.209 58.200 0.165 0.000 0.944 218 S CB -0.344 62.969 63.200 0.188 0.000 0.762 218 S HN 0.506 nan 8.310 nan 0.000 0.526 219 K N 1.489 121.940 120.400 0.084 0.000 2.397 219 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 219 K C 0.391 177.011 176.600 0.034 0.000 1.022 219 K CA -0.380 55.945 56.287 0.063 0.000 1.141 219 K CB 0.297 32.868 32.500 0.119 0.000 0.857 219 K HN 0.564 nan 8.250 nan 0.000 0.514 220 R N 0.722 121.176 120.500 -0.076 0.000 2.698 220 R HA -0.044 4.296 4.340 -0.000 0.000 0.266 220 R C -0.618 175.664 176.300 -0.031 0.000 1.026 220 R CA -0.202 55.836 56.100 -0.104 0.000 1.102 220 R CB 0.067 30.128 30.300 -0.399 0.000 0.978 220 R HN -0.032 nan 8.270 nan 0.000 0.436 221 Y N 2.579 122.834 120.300 -0.075 0.000 2.359 221 Y HA 0.095 4.645 4.550 -0.000 0.000 0.334 221 Y C 0.593 176.441 175.900 -0.087 0.000 1.058 221 Y CA 0.397 58.465 58.100 -0.054 0.000 1.244 221 Y CB 1.267 39.720 38.460 -0.012 0.000 1.187 221 Y HN 0.845 nan 8.280 nan 0.000 0.510 222 T N 1.467 115.592 114.554 -0.714 0.000 3.084 222 T HA 0.398 4.748 4.350 -0.000 0.000 0.270 222 T C 0.777 175.091 174.700 -0.643 0.000 1.008 222 T CA 0.099 61.881 62.100 -0.530 0.000 0.900 222 T CB -0.292 68.388 68.868 -0.313 0.000 1.084 222 T HN 0.739 nan 8.240 nan 0.000 0.538 223 G N 1.463 109.506 108.800 -1.262 0.000 2.508 223 G HA2 0.403 4.363 3.960 -0.000 0.000 0.278 223 G HA3 0.403 4.363 3.960 -0.000 0.000 0.278 223 G C 1.014 175.762 174.900 -0.254 0.000 1.389 223 G CA 0.270 44.950 45.100 -0.700 0.000 1.050 223 G HN 0.348 nan 8.290 nan 0.000 0.522 224 T N -2.936 111.642 114.554 0.041 0.000 3.014 224 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 224 T C 0.987 175.795 174.700 0.182 0.000 1.060 224 T CA 0.116 62.274 62.100 0.097 0.000 1.040 224 T CB -0.082 68.815 68.868 0.049 0.000 0.971 224 T HN 0.471 nan 8.240 nan 0.000 0.497 225 Q N 1.669 121.633 119.800 0.274 0.000 2.428 225 Q HA 0.173 4.513 4.340 -0.000 0.000 0.276 225 Q C 0.006 176.087 176.000 0.135 0.000 1.059 225 Q CA 0.549 56.448 55.803 0.161 0.000 0.923 225 Q CB 0.085 28.870 28.738 0.079 0.000 1.283 225 Q HN 0.377 nan 8.270 nan 0.000 0.447 226 D N 1.411 121.861 120.400 0.083 0.000 2.708 226 D HA -0.243 4.397 4.640 -0.000 0.000 0.236 226 D C -1.124 175.227 176.300 0.086 0.000 1.146 226 D CA 1.115 55.176 54.000 0.101 0.000 0.662 226 D CB -1.729 39.115 40.800 0.074 0.000 1.059 226 D HN 0.889 nan 8.370 nan 0.000 0.428 227 N N -0.919 117.828 118.700 0.078 0.000 2.714 227 N HA -0.163 4.577 4.740 -0.000 0.000 0.252 227 N C 0.821 176.347 175.510 0.027 0.000 1.014 227 N CA 1.354 54.426 53.050 0.036 0.000 0.735 227 N CB -1.184 37.293 38.487 -0.016 0.000 0.924 227 N HN 0.874 nan 8.380 nan 0.000 0.540 228 G N -1.433 107.430 108.800 0.105 0.000 2.198 228 G HA2 0.071 4.031 3.960 -0.000 0.000 0.257 228 G HA3 0.071 4.031 3.960 -0.000 0.000 0.257 228 G C 0.838 175.865 174.900 0.211 0.000 1.042 228 G CA 0.574 45.750 45.100 0.127 0.000 0.791 228 G HN 1.617 nan 8.290 nan 0.000 0.502 229 G N -2.415 106.533 108.800 0.247 0.000 2.171 229 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.238 229 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.238 229 G C 1.650 176.599 174.900 0.083 0.000 1.039 229 G CA 1.387 46.604 45.100 0.195 0.000 0.759 229 G HN 2.154 nan 8.290 nan 0.000 0.501 230 V N -3.304 116.590 119.914 -0.033 0.000 2.490 230 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 230 V C 1.970 177.976 176.094 -0.147 0.000 1.061 230 V CA 2.543 64.732 62.300 -0.185 0.000 1.064 230 V CB -0.665 30.811 31.823 -0.578 0.000 0.670 230 V HN 0.516 nan 8.190 nan 0.000 0.461 231 H N -0.920 118.173 119.070 0.037 0.000 2.539 231 H HA 0.446 5.002 4.556 -0.000 0.000 0.269 231 H C 1.681 177.049 175.328 0.067 0.000 0.980 231 H CA 0.905 57.002 56.048 0.082 0.000 1.152 231 H CB 0.246 30.052 29.762 0.073 0.000 1.407 231 H HN 0.436 nan 8.280 nan 0.000 0.564 232 I N -0.409 120.247 120.570 0.144 0.000 3.196 232 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 232 I C 1.410 177.620 176.117 0.155 0.000 1.105 232 I CA 0.147 61.510 61.300 0.105 0.000 1.482 232 I CB 0.143 38.141 38.000 -0.002 0.000 1.400 232 I HN 0.099 nan 8.210 nan 0.000 0.464 233 N N 1.229 120.042 118.700 0.189 0.000 2.453 233 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 233 N C 1.884 177.608 175.510 0.355 0.000 1.041 233 N CA 1.438 54.655 53.050 0.278 0.000 0.900 233 N CB -0.358 38.283 38.487 0.255 0.000 0.961 233 N HN 0.375 nan 8.380 nan 0.000 0.443 234 S N -0.261 115.589 115.700 0.249 0.000 2.420 234 S HA -0.113 4.357 4.470 -0.000 0.000 0.237 234 S C 2.156 176.833 174.600 0.129 0.000 1.023 234 S CA 1.163 59.471 58.200 0.181 0.000 0.991 234 S CB -1.015 62.277 63.200 0.154 0.000 0.792 234 S HN 0.356 nan 8.310 nan 0.000 0.488 235 G N 2.006 110.894 108.800 0.147 0.000 2.469 235 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 235 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 235 G C 1.329 176.280 174.900 0.086 0.000 1.136 235 G CA 1.060 46.227 45.100 0.112 0.000 0.759 235 G HN 0.597 nan 8.290 nan 0.000 0.562 236 I N 0.667 121.319 120.570 0.137 0.000 2.179 236 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 236 I C 2.463 178.549 176.117 -0.053 0.000 1.088 236 I CA 0.645 62.018 61.300 0.121 0.000 1.357 236 I CB -0.089 38.106 38.000 0.326 0.000 1.051 236 I HN 0.078 nan 8.210 nan 0.000 0.409 237 I N 0.481 120.965 120.570 -0.143 0.000 2.286 237 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 237 I C 2.162 178.195 176.117 -0.140 0.000 1.104 237 I CA 1.306 62.485 61.300 -0.202 0.000 1.397 237 I CB -1.695 36.169 38.000 -0.226 0.000 1.072 237 I HN 0.271 nan 8.210 nan 0.000 0.417 238 N N 1.496 120.154 118.700 -0.071 0.000 2.104 238 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 238 N C 1.836 177.298 175.510 -0.080 0.000 1.024 238 N CA 1.328 54.348 53.050 -0.050 0.000 0.853 238 N CB -0.327 38.176 38.487 0.026 0.000 1.008 238 N HN 0.277 nan 8.380 nan 0.000 0.424 239 K N 1.034 121.373 120.400 -0.102 0.000 2.057 239 K HA 0.062 4.382 4.320 -0.000 0.000 0.207 239 K C 1.796 178.278 176.600 -0.196 0.000 1.049 239 K CA 1.306 57.495 56.287 -0.164 0.000 0.931 239 K CB -0.531 31.841 32.500 -0.214 0.000 0.714 239 K HN 0.119 nan 8.250 nan 0.000 0.440 240 A N 0.519 123.184 122.820 -0.258 0.000 1.902 240 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 240 A C 2.375 179.762 177.584 -0.329 0.000 1.181 240 A CA 2.073 53.872 52.037 -0.397 0.000 0.623 240 A CB -1.079 17.451 19.000 -0.783 0.000 0.818 240 A HN 0.442 nan 8.150 nan 0.000 0.443 241 A N -1.551 121.091 122.820 -0.297 0.000 1.898 241 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 241 A C 2.129 179.536 177.584 -0.296 0.000 1.181 241 A CA 1.581 53.409 52.037 -0.349 0.000 0.620 241 A CB -0.870 17.805 19.000 -0.541 0.000 0.819 241 A HN 0.746 nan 8.150 nan 0.000 0.442 242 Y N 0.635 120.688 120.300 -0.412 0.000 2.151 242 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 242 Y C 1.933 177.495 175.900 -0.562 0.000 1.166 242 Y CA 2.060 59.739 58.100 -0.703 0.000 1.163 242 Y CB -0.301 37.782 38.460 -0.629 0.000 0.974 242 Y HN 0.227 nan 8.280 nan 0.000 0.511 243 L N -0.477 120.536 121.223 -0.351 0.000 2.056 243 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 243 L C 2.437 179.109 176.870 -0.330 0.000 1.078 243 L CA 1.478 56.120 54.840 -0.331 0.000 0.749 243 L CB -0.550 41.405 42.059 -0.174 0.000 0.901 243 L HN 0.271 nan 8.230 nan 0.000 0.433 244 I N -1.018 119.398 120.570 -0.256 0.000 2.208 244 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 244 I C 2.819 178.812 176.117 -0.207 0.000 1.097 244 I CA 1.487 62.693 61.300 -0.156 0.000 1.363 244 I CB -0.293 37.694 38.000 -0.021 0.000 1.051 244 I HN 0.213 nan 8.210 nan 0.000 0.413 245 S N -0.174 115.339 115.700 -0.312 0.000 2.357 245 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 245 S C 1.957 176.326 174.600 -0.385 0.000 1.031 245 S CA 1.112 59.139 58.200 -0.289 0.000 0.982 245 S CB 0.056 63.126 63.200 -0.218 0.000 0.853 245 S HN 0.364 nan 8.310 nan 0.000 0.458 246 Q N 0.137 119.533 119.800 -0.673 0.000 2.392 246 Q HA 0.325 4.665 4.340 -0.000 0.000 0.219 246 Q C 1.239 176.972 176.000 -0.445 0.000 0.895 246 Q CA 0.644 56.058 55.803 -0.649 0.000 0.929 246 Q CB 0.061 28.119 28.738 -1.133 0.000 1.077 246 Q HN 0.610 nan 8.270 nan 0.000 0.532 247 G N 0.041 108.597 108.800 -0.407 0.000 2.829 247 G HA2 0.157 4.117 3.960 -0.000 0.000 0.628 247 G HA3 0.157 4.117 3.960 -0.000 0.000 0.628 247 G C 0.022 174.810 174.900 -0.186 0.000 1.412 247 G CA -0.040 44.918 45.100 -0.236 0.000 0.864 247 G HN 0.739 nan 8.290 nan 0.000 0.544 248 G N -2.232 106.516 108.800 -0.086 0.000 2.353 248 G HA2 0.626 4.586 3.960 -0.000 0.000 0.308 248 G HA3 0.626 4.586 3.960 -0.000 0.000 0.308 248 G C -0.701 174.207 174.900 0.014 0.000 1.418 248 G CA 0.490 45.576 45.100 -0.022 0.000 0.966 248 G HN 1.756 nan 8.290 nan 0.000 0.638 249 T N 0.397 114.971 114.554 0.035 0.000 2.758 249 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 249 T C -0.739 174.020 174.700 0.098 0.000 0.981 249 T CA -0.156 61.977 62.100 0.056 0.000 0.965 249 T CB 1.217 70.099 68.868 0.024 0.000 0.927 249 T HN 0.817 nan 8.240 nan 0.000 0.448 250 H N 1.959 121.037 119.070 0.014 0.000 2.744 250 H HA 0.326 4.882 4.556 -0.000 0.000 0.339 250 H C -0.753 174.650 175.328 0.124 0.000 1.004 250 H CA -1.031 55.022 56.048 0.009 0.000 1.257 250 H CB 0.158 29.959 29.762 0.065 0.000 1.552 250 H HN 0.674 nan 8.280 nan 0.000 0.522 251 Y N 3.354 123.465 120.300 -0.315 0.000 3.152 251 Y HA -0.270 4.280 4.550 -0.000 0.000 0.212 251 Y C 1.672 177.515 175.900 -0.095 0.000 1.198 251 Y CA 1.706 59.665 58.100 -0.236 0.000 1.220 251 Y CB -1.508 36.759 38.460 -0.322 0.000 1.326 251 Y HN 1.119 nan 8.280 nan 0.000 0.562 252 G N -2.304 106.519 108.800 0.039 0.000 2.176 252 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.253 252 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.253 252 G C -0.138 174.796 174.900 0.057 0.000 0.979 252 G CA -0.072 45.053 45.100 0.042 0.000 0.641 252 G HN 0.639 nan 8.290 nan 0.000 0.530 253 V N 1.737 121.704 119.914 0.088 0.000 2.370 253 V HA 0.630 4.750 4.120 -0.000 0.000 0.283 253 V C 0.526 176.669 176.094 0.080 0.000 1.023 253 V CA -0.278 62.076 62.300 0.090 0.000 0.857 253 V CB 1.633 33.529 31.823 0.122 0.000 0.985 253 V HN 0.297 nan 8.190 nan 0.000 0.443 254 S N 3.941 119.671 115.700 0.049 0.000 2.537 254 S HA 0.617 5.087 4.470 -0.000 0.000 0.275 254 S C -0.232 174.380 174.600 0.020 0.000 1.272 254 S CA -0.452 57.766 58.200 0.030 0.000 1.050 254 S CB 1.415 64.624 63.200 0.015 0.000 0.961 254 S HN 0.501 nan 8.310 nan 0.000 0.496 255 V N 3.726 123.640 119.914 0.001 0.000 2.588 255 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 255 V C -0.277 175.787 176.094 -0.050 0.000 1.042 255 V CA -0.882 61.405 62.300 -0.022 0.000 0.877 255 V CB 1.827 33.625 31.823 -0.040 0.000 0.996 255 V HN 0.639 nan 8.190 nan 0.000 0.425 256 V N 3.814 123.699 119.914 -0.048 0.000 2.455 256 V HA 0.475 4.595 4.120 -0.000 0.000 0.273 256 V C 1.101 177.140 176.094 -0.092 0.000 1.045 256 V CA 0.005 62.267 62.300 -0.063 0.000 0.976 256 V CB 1.137 32.932 31.823 -0.047 0.000 0.993 256 V HN 1.009 nan 8.190 nan 0.000 0.475 257 G N 4.005 112.732 108.800 -0.121 0.000 2.432 257 G HA2 0.464 4.424 3.960 -0.000 0.000 0.257 257 G HA3 0.464 4.424 3.960 -0.000 0.000 0.257 257 G C 0.588 175.411 174.900 -0.129 0.000 1.238 257 G CA -0.406 44.599 45.100 -0.159 0.000 0.838 257 G HN 0.970 nan 8.290 nan 0.000 0.547 258 I N -0.161 120.331 120.570 -0.130 0.000 4.082 258 I HA 0.548 4.718 4.170 -0.000 0.000 0.337 258 I C 0.809 176.861 176.117 -0.108 0.000 1.352 258 I CA 0.069 61.295 61.300 -0.122 0.000 1.097 258 I CB -0.037 37.877 38.000 -0.142 0.000 1.048 258 I HN 0.900 nan 8.210 nan 0.000 0.393 259 G N 1.927 110.662 108.800 -0.108 0.000 2.662 259 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 259 G C 0.072 174.940 174.900 -0.053 0.000 1.271 259 G CA -0.250 44.800 45.100 -0.085 0.000 0.816 259 G HN 0.290 nan 8.290 nan 0.000 0.608 260 R N -0.146 120.321 120.500 -0.055 0.000 2.075 260 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 260 R C 2.022 178.340 176.300 0.030 0.000 1.126 260 R CA 1.829 57.905 56.100 -0.040 0.000 0.963 260 R CB -0.203 29.988 30.300 -0.181 0.000 0.858 260 R HN 0.602 nan 8.270 nan 0.000 0.435 261 D N 0.649 121.073 120.400 0.040 0.000 2.097 261 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 261 D C 1.700 178.088 176.300 0.147 0.000 0.989 261 D CA 1.314 55.370 54.000 0.092 0.000 0.827 261 D CB -0.043 40.796 40.800 0.066 0.000 0.966 261 D HN 0.201 nan 8.370 nan 0.000 0.456 262 K N 0.159 120.625 120.400 0.110 0.000 2.057 262 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 262 K C 2.131 178.864 176.600 0.222 0.000 1.050 262 K CA 0.329 56.713 56.287 0.161 0.000 0.935 262 K CB -0.226 32.247 32.500 -0.046 0.000 0.715 262 K HN 0.039 nan 8.250 nan 0.000 0.439 263 L N 1.265 122.580 121.223 0.152 0.000 2.013 263 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 263 L C 2.176 179.210 176.870 0.274 0.000 1.073 263 L CA 2.247 57.199 54.840 0.186 0.000 0.753 263 L CB -1.059 41.026 42.059 0.044 0.000 0.890 263 L HN 0.203 nan 8.230 nan 0.000 0.432 264 G N -0.872 108.079 108.800 0.252 0.000 2.440 264 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 264 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 264 G C 1.685 176.956 174.900 0.618 0.000 1.154 264 G CA 1.057 46.428 45.100 0.452 0.000 0.767 264 G HN 0.448 nan 8.290 nan 0.000 0.552 265 K N -0.128 120.562 120.400 0.482 0.000 2.026 265 K HA 0.042 4.362 4.320 -0.000 0.000 0.208 265 K C 2.456 179.299 176.600 0.405 0.000 1.048 265 K CA 1.061 57.612 56.287 0.439 0.000 0.929 265 K CB -0.246 32.461 32.500 0.346 0.000 0.713 265 K HN 0.334 nan 8.250 nan 0.000 0.439 266 I N -0.200 120.612 120.570 0.403 0.000 2.179 266 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 266 I C 1.908 178.190 176.117 0.275 0.000 1.088 266 I CA 1.317 62.805 61.300 0.314 0.000 1.357 266 I CB -0.180 38.013 38.000 0.320 0.000 1.051 266 I HN 0.043 nan 8.210 nan 0.000 0.409 267 F N -0.534 119.576 119.950 0.266 0.000 2.259 267 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 267 F C 2.391 178.437 175.800 0.409 0.000 1.088 267 F CA 1.165 59.334 58.000 0.281 0.000 1.358 267 F CB -0.623 38.469 39.000 0.153 0.000 1.040 267 F HN 0.006 nan 8.300 nan 0.000 0.505 268 Y N 0.821 121.436 120.300 0.524 0.000 2.181 268 Y HA -0.224 4.325 4.550 -0.000 0.000 0.288 268 Y C 2.719 178.669 175.900 0.083 0.000 1.146 268 Y CA 1.800 59.990 58.100 0.150 0.000 1.164 268 Y CB -0.382 37.912 38.460 -0.277 0.000 0.982 268 Y HN -0.082 nan 8.280 nan 0.000 0.515 269 R N 0.103 120.703 120.500 0.165 0.000 2.073 269 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 269 R C 2.413 178.745 176.300 0.053 0.000 1.134 269 R CA 1.403 57.549 56.100 0.076 0.000 0.952 269 R CB -0.621 29.776 30.300 0.163 0.000 0.850 269 R HN 0.410 nan 8.270 nan 0.000 0.433 270 A N 1.235 124.106 122.820 0.086 0.000 1.873 270 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 270 A C 2.057 179.653 177.584 0.020 0.000 1.193 270 A CA 1.559 53.639 52.037 0.072 0.000 0.629 270 A CB -0.840 18.078 19.000 -0.138 0.000 0.826 270 A HN 0.399 nan 8.150 nan 0.000 0.447 271 L N 0.351 121.563 121.223 -0.018 0.000 2.013 271 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 271 L C 2.628 179.397 176.870 -0.169 0.000 1.073 271 L CA 3.129 57.932 54.840 -0.061 0.000 0.753 271 L CB -0.835 41.189 42.059 -0.057 0.000 0.890 271 L HN 0.605 nan 8.230 nan 0.000 0.432 272 T N -5.367 109.001 114.554 -0.310 0.000 3.037 272 T HA 0.048 4.398 4.350 -0.000 0.000 0.251 272 T C 1.546 176.089 174.700 -0.261 0.000 1.079 272 T CA 0.214 62.110 62.100 -0.340 0.000 1.067 272 T CB 0.115 68.642 68.868 -0.569 0.000 0.948 272 T HN 0.347 nan 8.240 nan 0.000 0.496 273 Q N -0.988 118.642 119.800 -0.284 0.000 2.369 273 Q HA 0.296 4.636 4.340 -0.000 0.000 0.254 273 Q C 0.609 176.238 176.000 -0.619 0.000 0.858 273 Q CA 0.558 56.066 55.803 -0.492 0.000 0.961 273 Q CB 0.482 28.790 28.738 -0.717 0.000 1.119 273 Q HN 0.630 nan 8.270 nan 0.000 0.538 274 Y N -0.389 119.862 120.300 -0.082 0.000 2.652 274 Y HA 0.275 4.825 4.550 -0.000 0.000 0.274 274 Y C 0.857 176.720 175.900 -0.062 0.000 1.148 274 Y CA -0.349 57.708 58.100 -0.072 0.000 1.219 274 Y CB 0.705 39.113 38.460 -0.087 0.000 1.337 274 Y HN -0.137 nan 8.280 nan 0.000 0.490 275 L N 1.484 122.756 121.223 0.082 0.000 2.452 275 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 275 L C 0.609 177.494 176.870 0.024 0.000 1.188 275 L CA 0.005 54.873 54.840 0.047 0.000 0.821 275 L CB 0.729 42.814 42.059 0.042 0.000 1.102 275 L HN 0.181 nan 8.230 nan 0.000 0.470 276 T N -1.809 112.764 114.554 0.032 0.000 2.864 276 T HA 0.421 4.771 4.350 -0.000 0.000 0.289 276 T C -2.292 172.429 174.700 0.036 0.000 1.082 276 T CA -1.832 60.282 62.100 0.023 0.000 1.009 276 T CB 1.854 70.734 68.868 0.019 0.000 1.234 276 T HN 0.211 nan 8.240 nan 0.000 0.526 277 P HA -0.034 nan 4.420 nan 0.000 0.219 277 P C 1.247 178.578 177.300 0.052 0.000 1.146 277 P CA 1.392 64.518 63.100 0.043 0.000 0.808 277 P CB -0.115 31.603 31.700 0.030 0.000 0.779 278 T N -6.104 108.475 114.554 0.043 0.000 3.134 278 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 278 T C 0.609 175.340 174.700 0.052 0.000 1.027 278 T CA -0.349 61.776 62.100 0.043 0.000 0.913 278 T CB -0.696 68.189 68.868 0.029 0.000 1.046 278 T HN -0.194 nan 8.240 nan 0.000 0.553 279 S N 4.099 119.836 115.700 0.063 0.000 2.563 279 S HA 0.202 4.671 4.470 -0.000 0.000 0.294 279 S C 0.668 175.334 174.600 0.111 0.000 1.279 279 S CA -0.458 57.786 58.200 0.072 0.000 1.069 279 S CB -0.048 63.196 63.200 0.073 0.000 0.828 279 S HN 0.872 nan 8.310 nan 0.000 0.497 280 N N 1.685 120.448 118.700 0.105 0.000 2.538 280 N HA 0.346 5.086 4.740 -0.000 0.000 0.292 280 N C 0.491 176.176 175.510 0.291 0.000 1.262 280 N CA -0.774 52.374 53.050 0.163 0.000 0.976 280 N CB -0.179 38.353 38.487 0.075 0.000 1.161 280 N HN 0.271 nan 8.380 nan 0.000 0.598 281 F N -0.529 119.452 119.950 0.052 0.000 2.102 281 F HA -0.097 4.429 4.527 -0.000 0.000 0.298 281 F C 2.750 178.507 175.800 -0.073 0.000 1.105 281 F CA 1.192 59.222 58.000 0.050 0.000 1.239 281 F CB -1.199 37.867 39.000 0.111 0.000 0.991 281 F HN 0.609 nan 8.300 nan 0.000 0.474 282 S N -0.523 115.224 115.700 0.079 0.000 2.370 282 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 282 S C 1.968 176.499 174.600 -0.115 0.000 1.033 282 S CA 1.513 59.669 58.200 -0.073 0.000 1.011 282 S CB -0.240 62.911 63.200 -0.082 0.000 0.852 282 S HN 0.503 nan 8.310 nan 0.000 0.457 283 Q N -0.051 119.718 119.800 -0.052 0.000 2.167 283 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 283 Q C 2.171 178.096 176.000 -0.125 0.000 0.970 283 Q CA 1.287 57.045 55.803 -0.074 0.000 0.855 283 Q CB -0.286 28.442 28.738 -0.017 0.000 0.911 283 Q HN 0.512 nan 8.270 nan 0.000 0.438 284 L N 1.117 122.277 121.223 -0.104 0.000 2.012 284 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 284 L C 2.355 178.939 176.870 -0.476 0.000 1.073 284 L CA 1.857 56.586 54.840 -0.184 0.000 0.748 284 L CB -0.460 41.566 42.059 -0.054 0.000 0.891 284 L HN 0.070 nan 8.230 nan 0.000 0.431 285 R N -0.384 119.678 120.500 -0.730 0.000 2.096 285 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 285 R C 2.124 178.044 176.300 -0.634 0.000 1.139 285 R CA 1.740 57.120 56.100 -1.201 0.000 0.952 285 R CB -0.536 29.175 30.300 -0.981 0.000 0.854 285 R HN 0.532 nan 8.270 nan 0.000 0.436 286 A N 0.588 123.166 122.820 -0.403 0.000 1.933 286 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 286 A C 2.359 179.734 177.584 -0.349 0.000 1.175 286 A CA 1.679 53.534 52.037 -0.304 0.000 0.628 286 A CB -0.697 18.175 19.000 -0.214 0.000 0.814 286 A HN 0.582 nan 8.150 nan 0.000 0.444 287 A N -0.162 122.455 122.820 -0.338 0.000 1.898 287 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 287 A C 2.505 179.855 177.584 -0.391 0.000 1.181 287 A CA 2.013 53.831 52.037 -0.365 0.000 0.620 287 A CB -0.991 17.913 19.000 -0.160 0.000 0.819 287 A HN 1.025 nan 8.150 nan 0.000 0.442 288 A N -0.602 121.985 122.820 -0.388 0.000 1.898 288 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 288 A C 2.230 179.686 177.584 -0.213 0.000 1.181 288 A CA 1.698 53.531 52.037 -0.340 0.000 0.620 288 A CB -0.923 17.845 19.000 -0.388 0.000 0.819 288 A HN 0.361 nan 8.150 nan 0.000 0.442 289 V N -0.122 119.648 119.914 -0.240 0.000 2.287 289 V HA -0.290 3.829 4.120 -0.000 0.000 0.248 289 V C 2.778 178.763 176.094 -0.181 0.000 1.053 289 V CA 2.435 64.638 62.300 -0.162 0.000 1.027 289 V CB -0.705 31.016 31.823 -0.169 0.000 0.646 289 V HN 0.696 nan 8.190 nan 0.000 0.447 290 Q N 0.173 119.782 119.800 -0.318 0.000 2.119 290 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 290 Q C 2.322 178.134 176.000 -0.312 0.000 0.972 290 Q CA 2.141 57.703 55.803 -0.401 0.000 0.847 290 Q CB -0.445 27.866 28.738 -0.711 0.000 0.903 290 Q HN 0.627 nan 8.270 nan 0.000 0.433 291 S N 0.021 115.552 115.700 -0.281 0.000 2.356 291 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 291 S C 1.910 176.517 174.600 0.012 0.000 1.032 291 S CA 1.064 59.248 58.200 -0.028 0.000 1.005 291 S CB -0.596 62.619 63.200 0.026 0.000 0.867 291 S HN 0.601 nan 8.310 nan 0.000 0.449 292 A N 1.169 124.007 122.820 0.031 0.000 1.930 292 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 292 A C 2.298 179.950 177.584 0.114 0.000 1.175 292 A CA 1.916 54.049 52.037 0.159 0.000 0.627 292 A CB -1.211 17.892 19.000 0.172 0.000 0.815 292 A HN 0.472 nan 8.150 nan 0.000 0.443 293 T N 0.356 114.924 114.554 0.025 0.000 2.708 293 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 293 T C 1.499 176.193 174.700 -0.010 0.000 1.037 293 T CA 1.569 63.673 62.100 0.008 0.000 1.146 293 T CB -0.418 68.432 68.868 -0.031 0.000 0.865 293 T HN 0.475 nan 8.240 nan 0.000 0.435 294 D N 1.121 121.508 120.400 -0.021 0.000 2.104 294 D HA -0.026 4.614 4.640 -0.000 0.000 0.194 294 D C 2.077 178.316 176.300 -0.101 0.000 0.994 294 D CA 0.911 54.898 54.000 -0.021 0.000 0.830 294 D CB -0.369 40.453 40.800 0.038 0.000 0.959 294 D HN 0.313 nan 8.370 nan 0.000 0.452 295 L N -1.282 119.814 121.223 -0.212 0.000 2.131 295 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 295 L C 1.376 177.811 176.870 -0.725 0.000 1.087 295 L CA 0.880 55.388 54.840 -0.553 0.000 0.767 295 L CB -0.032 41.498 42.059 -0.882 0.000 0.917 295 L HN 0.071 nan 8.230 nan 0.000 0.441 296 Y N -1.156 119.163 120.300 0.032 0.000 2.499 296 Y HA 0.516 5.066 4.550 -0.000 0.000 0.253 296 Y C 0.938 176.847 175.900 0.016 0.000 1.105 296 Y CA -0.152 57.963 58.100 0.025 0.000 1.240 296 Y CB 0.567 39.043 38.460 0.026 0.000 1.289 296 Y HN 0.022 nan 8.280 nan 0.000 0.534 297 G N 0.352 109.213 108.800 0.102 0.000 2.650 297 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 297 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 297 G C 0.577 175.514 174.900 0.062 0.000 1.205 297 G CA -0.263 44.876 45.100 0.065 0.000 0.781 297 G HN 0.311 nan 8.290 nan 0.000 0.648 298 S N -0.962 114.757 115.700 0.032 0.000 2.447 298 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 298 S C 2.146 176.760 174.600 0.022 0.000 1.006 298 S CA 2.253 60.465 58.200 0.020 0.000 0.957 298 S CB -0.216 62.987 63.200 0.005 0.000 0.773 298 S HN 2.111 nan 8.310 nan 0.000 0.507 299 T N 0.325 114.895 114.554 0.027 0.000 3.086 299 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 299 T C 0.806 175.523 174.700 0.028 0.000 1.074 299 T CA 0.086 62.199 62.100 0.022 0.000 0.988 299 T CB -0.449 68.429 68.868 0.018 0.000 0.988 299 T HN 0.499 nan 8.240 nan 0.000 0.530 300 S N 0.968 116.696 115.700 0.045 0.000 2.576 300 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 300 S C 1.330 175.942 174.600 0.021 0.000 1.352 300 S CA -0.384 57.844 58.200 0.048 0.000 1.021 300 S CB 1.129 64.393 63.200 0.105 0.000 0.887 300 S HN 0.243 nan 8.310 nan 0.000 0.542 301 Q N 1.050 120.847 119.800 -0.005 0.000 2.096 301 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 301 Q C 1.687 177.667 176.000 -0.033 0.000 0.982 301 Q CA 2.324 58.112 55.803 -0.025 0.000 0.850 301 Q CB -0.624 28.085 28.738 -0.048 0.000 0.901 301 Q HN 0.895 nan 8.270 nan 0.000 0.422 302 E N -0.870 119.294 120.200 -0.060 0.000 2.058 302 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 302 E C 1.998 178.618 176.600 0.033 0.000 0.997 302 E CA 1.517 57.876 56.400 -0.070 0.000 0.801 302 E CB -0.402 29.184 29.700 -0.188 0.000 0.746 302 E HN 0.196 nan 8.360 nan 0.000 0.450 303 V N 0.796 120.749 119.914 0.064 0.000 2.295 303 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 303 V C 2.186 178.304 176.094 0.040 0.000 1.049 303 V CA 1.857 64.192 62.300 0.058 0.000 1.024 303 V CB -0.816 31.036 31.823 0.048 0.000 0.648 303 V HN 0.380 nan 8.190 nan 0.000 0.447 304 A N -0.660 122.176 122.820 0.026 0.000 1.902 304 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 304 A C 2.479 180.080 177.584 0.028 0.000 1.181 304 A CA 2.292 54.342 52.037 0.022 0.000 0.623 304 A CB -0.672 18.334 19.000 0.011 0.000 0.818 304 A HN 0.513 nan 8.150 nan 0.000 0.443 305 S N -0.502 115.209 115.700 0.019 0.000 2.368 305 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 305 S C 1.898 176.530 174.600 0.054 0.000 1.029 305 S CA 1.325 59.533 58.200 0.014 0.000 0.988 305 S CB -0.443 62.745 63.200 -0.020 0.000 0.838 305 S HN 0.353 nan 8.310 nan 0.000 0.462 306 V N 2.417 122.389 119.914 0.095 0.000 2.287 306 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 306 V C 2.303 178.551 176.094 0.256 0.000 1.053 306 V CA 1.662 64.081 62.300 0.198 0.000 1.027 306 V CB -0.588 31.346 31.823 0.185 0.000 0.646 306 V HN 0.466 nan 8.190 nan 0.000 0.447 307 K N -0.572 119.915 120.400 0.144 0.000 2.063 307 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 307 K C 2.291 178.970 176.600 0.131 0.000 1.048 307 K CA 1.343 57.704 56.287 0.124 0.000 0.928 307 K CB -0.292 32.241 32.500 0.055 0.000 0.713 307 K HN 0.419 nan 8.250 nan 0.000 0.442 308 Q N 0.352 120.206 119.800 0.090 0.000 2.084 308 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 308 Q C 2.275 178.315 176.000 0.067 0.000 0.978 308 Q CA 1.562 57.406 55.803 0.069 0.000 0.844 308 Q CB -0.363 28.399 28.738 0.039 0.000 0.898 308 Q HN 0.338 nan 8.270 nan 0.000 0.426 309 A N 0.245 123.086 122.820 0.036 0.000 1.865 309 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 309 A C 1.946 179.457 177.584 -0.121 0.000 1.191 309 A CA 1.421 53.414 52.037 -0.072 0.000 0.623 309 A CB -0.945 17.958 19.000 -0.161 0.000 0.826 309 A HN 0.298 nan 8.150 nan 0.000 0.444 310 F N 0.477 120.442 119.950 0.026 0.000 2.234 310 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 310 F C 2.095 177.898 175.800 0.006 0.000 1.087 310 F CA 1.465 59.468 58.000 0.005 0.000 1.340 310 F CB -0.313 38.673 39.000 -0.024 0.000 1.031 310 F HN 0.193 nan 8.300 nan 0.000 0.500 311 D N 0.244 120.747 120.400 0.170 0.000 2.123 311 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 311 D C 2.372 178.753 176.300 0.134 0.000 0.992 311 D CA 1.473 55.544 54.000 0.119 0.000 0.833 311 D CB -0.639 40.221 40.800 0.099 0.000 0.954 311 D HN 0.228 nan 8.370 nan 0.000 0.455 312 A N 0.552 123.465 122.820 0.155 0.000 1.978 312 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 312 A C 2.188 180.000 177.584 0.380 0.000 1.170 312 A CA 1.813 54.013 52.037 0.270 0.000 0.636 312 A CB -0.491 18.678 19.000 0.283 0.000 0.810 312 A HN 0.261 nan 8.150 nan 0.000 0.448 313 V N -4.044 115.981 119.914 0.184 0.000 3.596 313 V HA 0.551 4.671 4.120 -0.000 0.000 0.289 313 V C 1.183 177.053 176.094 -0.373 0.000 1.336 313 V CA 0.566 62.910 62.300 0.073 0.000 1.137 313 V CB -0.842 31.014 31.823 0.054 0.000 0.966 313 V HN 1.502 nan 8.190 nan 0.000 0.428 314 G N 0.048 108.659 108.800 -0.316 0.000 2.137 314 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.237 314 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.237 314 G C -0.048 174.757 174.900 -0.159 0.000 1.002 314 G CA 0.067 44.963 45.100 -0.339 0.000 0.702 314 G HN 0.891 nan 8.290 nan 0.000 0.515 315 V N 0.432 120.311 119.914 -0.059 0.000 2.347 315 V HA 0.638 4.758 4.120 -0.000 0.000 0.280 315 V C 0.433 176.507 176.094 -0.033 0.000 1.021 315 V CA -0.539 61.712 62.300 -0.081 0.000 0.847 315 V CB 1.544 33.454 31.823 0.145 0.000 0.990 315 V HN 0.272 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.330 120.400 -0.117 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 316 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543