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 6tmn_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 0.000 176.105 176.117 -0.020 0.000 1.063 1 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 1 I CB 0.000 37.749 38.000 -0.419 0.000 1.214 2 T N 4.781 119.322 114.554 -0.022 0.000 2.749 2 T HA 0.816 5.166 4.350 -0.000 0.000 0.287 2 T C 0.177 174.883 174.700 0.010 0.000 0.970 2 T CA -0.157 61.948 62.100 0.008 0.000 0.980 2 T CB 1.378 70.248 68.868 0.003 0.000 0.924 2 T HN 0.890 nan 8.240 nan 0.000 0.456 3 G N 1.315 110.137 108.800 0.037 0.000 2.500 3 G HA2 0.496 4.456 3.960 -0.000 0.000 0.299 3 G HA3 0.496 4.456 3.960 -0.000 0.000 0.299 3 G C -1.100 173.851 174.900 0.085 0.000 1.242 3 G CA -0.556 44.570 45.100 0.044 0.000 0.859 3 G HN 0.596 nan 8.290 nan 0.000 0.481 4 T N 0.725 115.360 114.554 0.135 0.000 2.767 4 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 4 T C 0.431 175.236 174.700 0.176 0.000 0.963 4 T CA -0.087 62.108 62.100 0.158 0.000 1.019 4 T CB 0.226 69.216 68.868 0.204 0.000 0.923 4 T HN 0.592 nan 8.240 nan 0.000 0.468 5 S N 4.119 119.892 115.700 0.122 0.000 2.537 5 S HA 0.425 4.895 4.470 -0.000 0.000 0.286 5 S C 0.665 175.341 174.600 0.127 0.000 1.299 5 S CA -0.508 57.760 58.200 0.113 0.000 1.067 5 S CB 0.388 63.627 63.200 0.065 0.000 0.864 5 S HN 0.966 nan 8.310 nan 0.000 0.494 6 T N -1.063 113.580 114.554 0.148 0.000 2.681 6 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 6 T C -0.962 173.800 174.700 0.103 0.000 1.157 6 T CA -0.819 61.359 62.100 0.130 0.000 1.025 6 T CB 0.865 69.838 68.868 0.175 0.000 1.441 6 T HN 0.284 nan 8.240 nan 0.000 0.504 7 V N 0.565 120.520 119.914 0.069 0.000 2.531 7 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 7 V C 0.661 176.773 176.094 0.030 0.000 1.034 7 V CA -0.280 62.049 62.300 0.048 0.000 0.865 7 V CB 1.279 33.121 31.823 0.031 0.000 0.995 7 V HN 1.334 nan 8.190 nan 0.000 0.424 8 G N 2.185 111.015 108.800 0.049 0.000 2.667 8 G HA2 0.727 4.687 3.960 -0.000 0.000 0.310 8 G HA3 0.727 4.687 3.960 -0.000 0.000 0.310 8 G C -1.335 173.589 174.900 0.041 0.000 1.259 8 G CA -0.728 44.414 45.100 0.070 0.000 1.019 8 G HN 0.707 nan 8.290 nan 0.000 0.496 9 V N -0.893 119.049 119.914 0.046 0.000 2.876 9 V HA 0.966 5.086 4.120 -0.000 0.000 0.312 9 V C 0.171 176.087 176.094 -0.297 0.000 1.085 9 V CA 0.460 62.724 62.300 -0.061 0.000 0.945 9 V CB 1.862 33.712 31.823 0.046 0.000 1.017 9 V HN 1.471 nan 8.190 nan 0.000 0.428 10 G N 4.096 112.593 108.800 -0.505 0.000 2.687 10 G HA2 0.680 4.640 3.960 -0.000 0.000 0.291 10 G HA3 0.680 4.640 3.960 -0.000 0.000 0.291 10 G C -1.846 172.694 174.900 -0.601 0.000 1.420 10 G CA -1.030 43.602 45.100 -0.780 0.000 0.796 10 G HN 0.818 nan 8.290 nan 0.000 0.485 11 R N -0.772 119.479 120.500 -0.416 0.000 2.562 11 R HA 0.629 4.969 4.340 -0.000 0.000 0.298 11 R C 0.597 176.806 176.300 -0.151 0.000 0.961 11 R CA 0.038 56.060 56.100 -0.131 0.000 0.881 11 R CB 1.586 31.953 30.300 0.112 0.000 1.159 11 R HN 0.847 nan 8.270 nan 0.000 0.450 12 G N 0.837 109.540 108.800 -0.161 0.000 2.543 12 G HA2 0.160 4.120 3.960 -0.000 0.000 0.290 12 G HA3 0.160 4.120 3.960 -0.000 0.000 0.290 12 G C 0.729 175.583 174.900 -0.077 0.000 1.310 12 G CA -0.587 44.409 45.100 -0.174 0.000 1.025 12 G HN 0.440 nan 8.290 nan 0.000 0.502 13 V N -0.245 119.633 119.914 -0.060 0.000 2.324 13 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 13 V C 2.634 178.740 176.094 0.020 0.000 1.060 13 V CA 1.430 63.727 62.300 -0.004 0.000 1.042 13 V CB -0.524 31.305 31.823 0.008 0.000 0.650 13 V HN 0.380 nan 8.190 nan 0.000 0.450 14 L N 0.258 121.490 121.223 0.015 0.000 2.591 14 L HA 0.337 4.677 4.340 -0.000 0.000 0.228 14 L C 1.727 178.605 176.870 0.015 0.000 1.133 14 L CA 1.335 56.189 54.840 0.022 0.000 0.880 14 L CB -0.470 41.606 42.059 0.029 0.000 1.033 14 L HN 0.486 nan 8.230 nan 0.000 0.450 15 G N -0.796 108.010 108.800 0.011 0.000 2.157 15 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 15 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 15 G C -0.054 174.856 174.900 0.016 0.000 0.979 15 G CA 0.261 45.376 45.100 0.025 0.000 0.650 15 G HN 0.479 nan 8.290 nan 0.000 0.529 16 D N 0.239 120.628 120.400 -0.020 0.000 2.304 16 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 16 D C 0.260 176.518 176.300 -0.071 0.000 1.107 16 D CA -0.311 53.662 54.000 -0.044 0.000 0.885 16 D CB 1.159 41.917 40.800 -0.070 0.000 1.192 16 D HN 0.453 nan 8.370 nan 0.000 0.436 17 Q N 1.159 120.936 119.800 -0.039 0.000 2.261 17 Q HA 0.298 4.638 4.340 -0.000 0.000 0.252 17 Q C -0.634 175.284 176.000 -0.137 0.000 0.915 17 Q CA -0.583 55.198 55.803 -0.036 0.000 0.915 17 Q CB 0.771 29.558 28.738 0.081 0.000 1.204 17 Q HN 0.556 nan 8.270 nan 0.000 0.421 18 K N 2.021 122.295 120.400 -0.210 0.000 2.533 18 K HA 0.500 4.820 4.320 -0.000 0.000 0.272 18 K C -1.090 175.409 176.600 -0.168 0.000 0.985 18 K CA -1.101 55.022 56.287 -0.275 0.000 0.876 18 K CB 1.058 33.177 32.500 -0.636 0.000 1.452 18 K HN 0.397 nan 8.250 nan 0.000 0.439 19 N N 1.503 120.166 118.700 -0.062 0.000 2.473 19 N HA 0.488 5.228 4.740 -0.000 0.000 0.291 19 N C -0.327 175.214 175.510 0.051 0.000 1.083 19 N CA -0.497 52.551 53.050 -0.003 0.000 0.951 19 N CB 1.272 39.781 38.487 0.035 0.000 1.164 19 N HN 0.588 nan 8.380 nan 0.000 0.480 20 I N -1.714 118.858 120.570 0.004 0.000 2.828 20 I HA 0.483 4.653 4.170 -0.000 0.000 0.302 20 I C -0.671 175.465 176.117 0.032 0.000 1.101 20 I CA -1.065 60.255 61.300 0.034 0.000 1.031 20 I CB 1.984 39.965 38.000 -0.031 0.000 1.231 20 I HN 0.168 nan 8.210 nan 0.000 0.427 21 N N 2.702 121.432 118.700 0.051 0.000 2.411 21 N HA 0.391 5.131 4.740 -0.000 0.000 0.259 21 N C -0.243 175.344 175.510 0.130 0.000 1.103 21 N CA -0.105 52.979 53.050 0.057 0.000 0.954 21 N CB 1.187 39.665 38.487 -0.015 0.000 1.085 21 N HN 0.778 nan 8.380 nan 0.000 0.485 22 T N -1.116 113.512 114.554 0.124 0.000 2.905 22 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 22 T C -0.195 174.638 174.700 0.222 0.000 1.031 22 T CA -0.757 61.447 62.100 0.175 0.000 1.002 22 T CB 1.688 70.713 68.868 0.261 0.000 1.200 22 T HN 0.139 nan 8.240 nan 0.000 0.560 23 T N 1.274 116.009 114.554 0.301 0.000 2.881 23 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 23 T C -1.939 173.000 174.700 0.398 0.000 1.000 23 T CA -0.473 61.806 62.100 0.298 0.000 0.978 23 T CB 0.999 70.002 68.868 0.225 0.000 0.997 23 T HN 0.646 nan 8.240 nan 0.000 0.443 24 Y N 2.148 122.533 120.300 0.142 0.000 2.331 24 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 24 Y C -0.150 175.744 175.900 -0.010 0.000 0.976 24 Y CA -0.722 57.344 58.100 -0.056 0.000 1.137 24 Y CB 1.342 39.706 38.460 -0.160 0.000 1.172 24 Y HN 0.579 nan 8.280 nan 0.000 0.478 25 S N 5.232 120.621 115.700 -0.518 0.000 2.479 25 S HA 0.308 4.778 4.470 -0.000 0.000 0.169 25 S C 0.232 174.600 174.600 -0.387 0.000 1.181 25 S CA 0.360 58.312 58.200 -0.414 0.000 1.169 25 S CB -0.123 63.047 63.200 -0.050 0.000 1.384 25 S HN 1.277 nan 8.310 nan 0.000 0.412 26 T N 2.796 116.909 114.554 -0.734 0.000 12.892 26 T HA -0.287 4.063 4.350 -0.000 0.000 0.418 26 T C 0.032 174.427 174.700 -0.508 0.000 1.450 26 T CA 1.871 63.685 62.100 -0.478 0.000 2.382 26 T CB -1.918 66.791 68.868 -0.265 0.000 2.816 26 T HN 0.665 nan 8.240 nan 0.000 0.702 27 Y N -0.271 119.835 120.300 -0.324 0.000 2.596 27 Y HA 0.662 5.212 4.550 -0.000 0.000 0.326 27 Y C -0.101 175.530 175.900 -0.448 0.000 1.167 27 Y CA -1.009 56.875 58.100 -0.360 0.000 1.246 27 Y CB 1.006 39.137 38.460 -0.548 0.000 1.347 27 Y HN 0.311 nan 8.280 nan 0.000 0.515 28 Y N 0.875 121.230 120.300 0.092 0.000 2.367 28 Y HA 0.297 4.847 4.550 -0.000 0.000 0.342 28 Y C -1.016 174.887 175.900 0.005 0.000 0.979 28 Y CA -0.706 57.494 58.100 0.167 0.000 1.161 28 Y CB 0.132 38.725 38.460 0.221 0.000 1.155 28 Y HN 0.348 nan 8.280 nan 0.000 0.503 29 Y N 2.317 122.832 120.300 0.357 0.000 2.376 29 Y HA 0.350 4.899 4.550 -0.000 0.000 0.325 29 Y C 0.168 176.150 175.900 0.137 0.000 1.199 29 Y CA -1.136 57.111 58.100 0.245 0.000 1.206 29 Y CB 0.929 39.473 38.460 0.140 0.000 1.229 29 Y HN 0.404 nan 8.280 nan 0.000 0.480 30 L N 3.334 124.649 121.223 0.153 0.000 2.382 30 L HA 0.160 4.500 4.340 -0.000 0.000 0.259 30 L C -0.265 176.462 176.870 -0.239 0.000 1.291 30 L CA 0.332 54.930 54.840 -0.403 0.000 1.176 30 L CB -0.446 41.207 42.059 -0.676 0.000 1.373 30 L HN 0.580 nan 8.230 nan 0.000 0.426 31 Q N 1.794 121.573 119.800 -0.035 0.000 2.294 31 Q HA 0.183 4.523 4.340 -0.000 0.000 0.264 31 Q C -1.393 174.570 176.000 -0.062 0.000 0.992 31 Q CA -0.696 55.044 55.803 -0.105 0.000 0.747 31 Q CB 2.053 30.773 28.738 -0.029 0.000 1.262 31 Q HN 0.264 nan 8.270 nan 0.000 0.452 32 D N 3.064 123.390 120.400 -0.124 0.000 2.373 32 D HA 0.193 4.833 4.640 -0.000 0.000 0.227 32 D C -0.270 175.888 176.300 -0.237 0.000 1.091 32 D CA -0.205 53.714 54.000 -0.135 0.000 0.840 32 D CB 0.915 41.563 40.800 -0.254 0.000 1.060 32 D HN 0.663 nan 8.370 nan 0.000 0.502 33 N N 1.204 119.823 118.700 -0.136 0.000 2.398 33 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 33 N C 1.370 176.813 175.510 -0.112 0.000 1.122 33 N CA 0.437 53.416 53.050 -0.119 0.000 0.866 33 N CB 0.494 38.956 38.487 -0.042 0.000 0.970 33 N HN 0.471 nan 8.380 nan 0.000 0.462 34 T N -1.914 112.560 114.554 -0.133 0.000 3.088 34 T HA 0.128 4.478 4.350 -0.000 0.000 0.259 34 T C 0.698 175.284 174.700 -0.189 0.000 1.122 34 T CA 0.176 62.202 62.100 -0.123 0.000 1.095 34 T CB 0.139 68.948 68.868 -0.097 0.000 0.930 34 T HN -0.009 nan 8.240 nan 0.000 0.508 35 R N 1.044 121.354 120.500 -0.316 0.000 2.388 35 R HA 0.558 4.898 4.340 -0.000 0.000 0.314 35 R C 1.132 177.095 176.300 -0.562 0.000 0.959 35 R CA -0.151 55.581 56.100 -0.612 0.000 0.851 35 R CB 1.321 31.014 30.300 -1.012 0.000 1.168 35 R HN 0.362 nan 8.270 nan 0.000 0.472 36 G N 2.734 111.354 108.800 -0.300 0.000 2.614 36 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.303 36 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.303 36 G C 0.031 174.896 174.900 -0.060 0.000 1.270 36 G CA 0.413 45.470 45.100 -0.071 0.000 0.988 36 G HN 0.645 nan 8.290 nan 0.000 0.551 37 D N 2.891 123.288 120.400 -0.005 0.000 2.352 37 D HA 0.457 5.097 4.640 -0.000 0.000 0.236 37 D C 1.187 177.556 176.300 0.115 0.000 1.148 37 D CA 1.740 55.774 54.000 0.057 0.000 0.844 37 D CB -0.336 40.517 40.800 0.089 0.000 0.933 37 D HN 1.679 nan 8.370 nan 0.000 0.507 38 G N 0.382 109.149 108.800 -0.056 0.000 2.617 38 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 38 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 38 G C -0.922 173.800 174.900 -0.298 0.000 1.214 38 G CA -1.009 43.919 45.100 -0.286 0.000 0.796 38 G HN 0.134 nan 8.290 nan 0.000 0.654 39 I N 0.649 120.921 120.570 -0.496 0.000 2.389 39 I HA 0.559 4.729 4.170 -0.000 0.000 0.288 39 I C -0.628 175.277 176.117 -0.353 0.000 0.999 39 I CA -0.644 60.502 61.300 -0.257 0.000 1.129 39 I CB 1.465 39.287 38.000 -0.297 0.000 1.288 39 I HN 0.330 nan 8.210 nan 0.000 0.444 40 F N 3.411 123.477 119.950 0.193 0.000 2.477 40 F HA 0.453 4.980 4.527 -0.000 0.000 0.335 40 F C 0.233 176.138 175.800 0.175 0.000 1.130 40 F CA -0.620 57.465 58.000 0.141 0.000 0.948 40 F CB 2.105 41.186 39.000 0.134 0.000 1.154 40 F HN 0.225 nan 8.300 nan 0.000 0.439 41 T N 2.960 117.617 114.554 0.172 0.000 2.792 41 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 41 T C -1.074 173.708 174.700 0.137 0.000 0.990 41 T CA -0.645 61.572 62.100 0.194 0.000 0.960 41 T CB 0.611 69.521 68.868 0.069 0.000 0.939 41 T HN 0.296 nan 8.240 nan 0.000 0.439 42 Y N 0.788 121.269 120.300 0.303 0.000 2.509 42 Y HA 0.468 5.018 4.550 -0.000 0.000 0.341 42 Y C 0.280 176.423 175.900 0.406 0.000 1.038 42 Y CA -1.250 57.041 58.100 0.319 0.000 1.089 42 Y CB 1.313 39.889 38.460 0.194 0.000 1.241 42 Y HN 0.458 nan 8.280 nan 0.000 0.468 43 D N 1.224 121.922 120.400 0.498 0.000 2.317 43 D HA 0.358 4.998 4.640 -0.000 0.000 0.234 43 D C 0.195 176.637 176.300 0.237 0.000 1.112 43 D CA -0.063 54.146 54.000 0.349 0.000 0.840 43 D CB 1.660 42.411 40.800 -0.080 0.000 1.078 43 D HN 0.697 nan 8.370 nan 0.000 0.486 44 A N 4.009 126.978 122.820 0.249 0.000 2.251 44 A HA 0.053 4.373 4.320 -0.000 0.000 0.209 44 A C 0.903 178.543 177.584 0.093 0.000 1.187 44 A CA 0.096 52.238 52.037 0.174 0.000 0.823 44 A CB -0.314 18.824 19.000 0.230 0.000 0.846 44 A HN 0.750 nan 8.150 nan 0.000 0.486 45 K N -2.289 118.132 120.400 0.034 0.000 3.071 45 K HA -0.295 4.025 4.320 -0.000 0.000 0.265 45 K C -0.419 176.097 176.600 -0.140 0.000 1.060 45 K CA 0.880 57.084 56.287 -0.138 0.000 0.767 45 K CB -2.647 29.812 32.500 -0.068 0.000 1.241 45 K HN 0.740 nan 8.250 nan 0.000 0.486 46 Y N -3.173 117.208 120.300 0.134 0.000 4.907 46 Y HA -0.356 4.194 4.550 -0.000 0.000 0.246 46 Y C 0.963 176.844 175.900 -0.033 0.000 0.968 46 Y CA 0.681 58.819 58.100 0.064 0.000 1.961 46 Y CB -1.105 37.390 38.460 0.058 0.000 1.487 46 Y HN 0.282 nan 8.280 nan 0.000 0.575 47 R N 0.439 120.983 120.500 0.073 0.000 2.602 47 R HA 0.504 4.844 4.340 -0.000 0.000 0.237 47 R C 1.273 177.457 176.300 -0.192 0.000 1.219 47 R CA 0.352 56.432 56.100 -0.034 0.000 1.121 47 R CB 0.376 30.675 30.300 -0.001 0.000 1.408 47 R HN 0.206 nan 8.270 nan 0.000 0.559 48 T N -3.841 110.596 114.554 -0.195 0.000 3.085 48 T HA 0.113 4.463 4.350 -0.000 0.000 0.264 48 T C 0.458 175.192 174.700 0.056 0.000 1.019 48 T CA -0.240 61.724 62.100 -0.226 0.000 0.910 48 T CB 0.213 68.927 68.868 -0.257 0.000 1.059 48 T HN 0.252 nan 8.240 nan 0.000 0.542 49 T N 2.953 117.523 114.554 0.027 0.000 2.794 49 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 49 T C -0.487 174.240 174.700 0.046 0.000 0.949 49 T CA -0.185 61.934 62.100 0.033 0.000 1.101 49 T CB 0.233 69.106 68.868 0.009 0.000 0.905 49 T HN 0.307 nan 8.240 nan 0.000 0.516 50 L N 6.144 127.375 121.223 0.013 0.000 2.354 50 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 50 L C -0.948 175.848 176.870 -0.124 0.000 1.005 50 L CA -1.841 52.971 54.840 -0.047 0.000 0.819 50 L CB 2.218 44.231 42.059 -0.076 0.000 1.311 50 L HN 0.496 nan 8.230 nan 0.000 0.423 51 P HA 0.179 nan 4.420 nan 0.000 0.240 51 P C 0.539 177.763 177.300 -0.126 0.000 1.190 51 P CA 0.626 63.525 63.100 -0.333 0.000 0.781 51 P CB 0.945 32.084 31.700 -0.935 0.000 0.931 52 G N 0.028 108.813 108.800 -0.026 0.000 2.451 52 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.208 52 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.208 52 G C -0.910 174.112 174.900 0.203 0.000 1.248 52 G CA -0.356 44.803 45.100 0.097 0.000 0.989 52 G HN 0.226 nan 8.290 nan 0.000 0.559 53 S N 0.000 115.846 115.700 0.244 0.000 2.451 53 S HA 0.575 5.045 4.470 -0.000 0.000 0.301 53 S C 0.200 174.956 174.600 0.260 0.000 1.116 53 S CA -0.412 57.912 58.200 0.207 0.000 1.093 53 S CB 1.533 64.754 63.200 0.034 0.000 1.017 53 S HN 1.136 nan 8.310 nan 0.000 0.482 54 L N 4.744 126.053 121.223 0.144 0.000 2.540 54 L HA 0.086 4.426 4.340 -0.000 0.000 0.276 54 L C -0.042 176.903 176.870 0.125 0.000 1.212 54 L CA 0.212 54.956 54.840 -0.160 0.000 0.893 54 L CB 0.066 42.031 42.059 -0.156 0.000 1.138 54 L HN 0.735 nan 8.230 nan 0.000 0.491 55 W N 6.903 128.195 121.300 -0.013 0.000 2.381 55 W HA 0.431 5.092 4.660 0.001 0.000 0.321 55 W C -0.607 175.983 176.519 0.118 0.000 1.407 55 W CA -0.336 57.052 57.345 0.072 0.000 1.274 55 W CB 0.646 30.123 29.460 0.028 0.000 1.310 55 W HN 0.745 nan 8.180 nan 0.000 0.551 56 A N 5.218 128.008 122.820 -0.050 0.000 2.331 56 A HA 0.481 4.801 4.320 -0.000 0.000 0.320 56 A C -1.457 176.056 177.584 -0.118 0.000 1.138 56 A CA -0.548 51.322 52.037 -0.278 0.000 0.790 56 A CB 1.495 20.075 19.000 -0.700 0.000 1.206 56 A HN 0.621 nan 8.150 nan 0.000 0.470 57 D N 0.972 121.422 120.400 0.084 0.000 2.819 57 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 57 D C 0.698 177.169 176.300 0.285 0.000 1.160 57 D CA 0.157 54.235 54.000 0.130 0.000 0.858 57 D CB 1.972 42.745 40.800 -0.045 0.000 1.610 57 D HN 0.464 nan 8.370 nan 0.000 0.481 58 A N 2.393 125.358 122.820 0.242 0.000 2.016 58 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 58 A C 1.074 178.807 177.584 0.248 0.000 1.162 58 A CA 1.477 53.667 52.037 0.256 0.000 0.662 58 A CB -0.102 18.986 19.000 0.147 0.000 0.812 58 A HN 0.671 nan 8.150 nan 0.000 0.450 59 D N -3.927 116.510 120.400 0.062 0.000 2.540 59 D HA 0.096 4.735 4.640 -0.000 0.000 0.229 59 D C 0.325 176.368 176.300 -0.429 0.000 1.250 59 D CA 0.056 54.016 54.000 -0.067 0.000 0.817 59 D CB -0.591 40.169 40.800 -0.067 0.000 1.060 59 D HN 0.098 nan 8.370 nan 0.000 0.508 60 N N 0.080 118.419 118.700 -0.602 0.000 2.878 60 N HA -0.187 4.553 4.740 -0.000 0.000 0.247 60 N C -1.086 174.179 175.510 -0.409 0.000 1.021 60 N CA 0.889 53.540 53.050 -0.664 0.000 0.873 60 N CB -0.887 36.953 38.487 -1.079 0.000 1.128 60 N HN 0.534 nan 8.380 nan 0.000 0.571 61 Q N -0.455 119.040 119.800 -0.509 0.000 2.331 61 Q HA 0.406 4.746 4.340 -0.000 0.000 0.267 61 Q C -0.681 175.035 176.000 -0.473 0.000 1.006 61 Q CA -0.384 55.279 55.803 -0.235 0.000 0.818 61 Q CB 0.849 29.626 28.738 0.065 0.000 1.276 61 Q HN 0.247 nan 8.270 nan 0.000 0.450 62 F N 1.909 121.665 119.950 -0.324 0.000 2.438 62 F HA 0.324 4.851 4.527 -0.000 0.000 0.315 62 F C 0.094 175.660 175.800 -0.389 0.000 1.258 62 F CA -0.356 57.486 58.000 -0.264 0.000 1.180 62 F CB 0.250 39.075 39.000 -0.291 0.000 1.412 62 F HN 0.539 nan 8.300 nan 0.000 0.544 63 F N 0.611 120.628 119.950 0.112 0.000 2.695 63 F HA 0.400 4.926 4.527 -0.000 0.000 0.303 63 F C 1.466 177.323 175.800 0.096 0.000 1.091 63 F CA -0.408 57.641 58.000 0.082 0.000 1.300 63 F CB -0.026 38.998 39.000 0.040 0.000 1.071 63 F HN 0.217 nan 8.300 nan 0.000 0.578 64 A N 0.289 123.267 122.820 0.264 0.000 2.351 64 A HA 0.329 4.649 4.320 -0.000 0.000 0.257 64 A C 1.604 179.336 177.584 0.247 0.000 1.087 64 A CA 0.315 52.497 52.037 0.242 0.000 0.798 64 A CB 0.254 19.405 19.000 0.252 0.000 1.033 64 A HN 0.328 nan 8.150 nan 0.000 0.488 65 S N 0.670 116.509 115.700 0.231 0.000 2.400 65 S HA -0.270 4.200 4.470 -0.000 0.000 0.232 65 S C 1.672 176.453 174.600 0.301 0.000 1.025 65 S CA 1.927 60.262 58.200 0.226 0.000 0.993 65 S CB -0.779 62.531 63.200 0.184 0.000 0.808 65 S HN 0.843 nan 8.310 nan 0.000 0.478 66 Y N 2.456 122.906 120.300 0.250 0.000 2.352 66 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 66 Y C 1.524 177.746 175.900 0.536 0.000 1.136 66 Y CA 1.593 59.915 58.100 0.370 0.000 1.227 66 Y CB -0.246 38.358 38.460 0.240 0.000 0.991 66 Y HN 0.230 nan 8.280 nan 0.000 0.545 67 D N 0.026 120.683 120.400 0.429 0.000 2.183 67 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 67 D C 2.296 178.523 176.300 -0.122 0.000 0.969 67 D CA 1.069 55.199 54.000 0.216 0.000 0.842 67 D CB -0.523 40.444 40.800 0.280 0.000 0.957 67 D HN 0.458 nan 8.370 nan 0.000 0.484 68 A N 1.921 124.721 122.820 -0.032 0.000 1.881 68 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 68 A C -0.200 177.253 177.584 -0.219 0.000 1.215 68 A CA 1.961 53.934 52.037 -0.106 0.000 0.648 68 A CB -1.718 17.273 19.000 -0.015 0.000 0.832 68 A HN 0.216 nan 8.150 nan 0.000 0.455 69 P HA -0.021 nan 4.420 nan 0.000 0.220 69 P C 1.559 178.614 177.300 -0.408 0.000 1.148 69 P CA 1.702 64.616 63.100 -0.309 0.000 0.803 69 P CB -0.126 31.346 31.700 -0.382 0.000 0.782 70 A N -0.453 122.021 122.820 -0.577 0.000 1.897 70 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 70 A C 2.303 179.536 177.584 -0.585 0.000 1.181 70 A CA 1.455 53.057 52.037 -0.724 0.000 0.620 70 A CB -1.656 16.387 19.000 -1.595 0.000 0.821 70 A HN -0.009 nan 8.150 nan 0.000 0.443 71 V N 0.918 120.484 119.914 -0.581 0.000 2.250 71 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 71 V C 2.230 178.103 176.094 -0.368 0.000 1.060 71 V CA 2.554 64.566 62.300 -0.480 0.000 1.030 71 V CB -0.827 30.739 31.823 -0.429 0.000 0.643 71 V HN 0.511 nan 8.190 nan 0.000 0.445 72 D N -0.095 120.078 120.400 -0.378 0.000 2.123 72 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 72 D C 2.216 178.332 176.300 -0.306 0.000 0.976 72 D CA 1.536 55.267 54.000 -0.449 0.000 0.831 72 D CB -0.401 40.224 40.800 -0.293 0.000 0.974 72 D HN 0.431 nan 8.370 nan 0.000 0.469 73 A N 0.282 122.939 122.820 -0.272 0.000 1.933 73 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 73 A C 2.050 179.600 177.584 -0.056 0.000 1.175 73 A CA 1.819 53.718 52.037 -0.231 0.000 0.628 73 A CB -0.772 18.060 19.000 -0.279 0.000 0.814 73 A HN 0.264 nan 8.150 nan 0.000 0.444 74 H N -2.266 116.688 119.070 -0.193 0.000 2.299 74 H HA -0.142 4.414 4.556 0.000 0.000 0.302 74 H C 1.854 177.109 175.328 -0.123 0.000 1.078 74 H CA 2.079 58.033 56.048 -0.157 0.000 1.323 74 H CB -0.516 29.087 29.762 -0.265 0.000 1.381 74 H HN 0.554 nan 8.280 nan 0.000 0.498 75 Y N -0.244 119.886 120.300 -0.283 0.000 2.181 75 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 75 Y C 1.849 177.645 175.900 -0.174 0.000 1.146 75 Y CA 1.927 59.841 58.100 -0.310 0.000 1.164 75 Y CB -0.461 37.737 38.460 -0.436 0.000 0.982 75 Y HN 0.318 nan 8.280 nan 0.000 0.515 76 Y N -1.095 119.244 120.300 0.064 0.000 2.373 76 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 76 Y C 2.536 178.430 175.900 -0.009 0.000 1.129 76 Y CA 0.116 58.238 58.100 0.037 0.000 1.226 76 Y CB -0.282 38.213 38.460 0.060 0.000 1.000 76 Y HN 0.228 nan 8.280 nan 0.000 0.549 77 A N 0.360 123.252 122.820 0.120 0.000 1.969 77 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 77 A C 2.445 180.059 177.584 0.049 0.000 1.169 77 A CA 1.542 53.646 52.037 0.112 0.000 0.635 77 A CB -1.299 17.754 19.000 0.088 0.000 0.810 77 A HN 0.465 nan 8.150 nan 0.000 0.445 78 G N -0.352 108.372 108.800 -0.126 0.000 2.418 78 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 78 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 78 G C 1.497 176.390 174.900 -0.012 0.000 1.158 78 G CA 1.244 46.251 45.100 -0.154 0.000 0.771 78 G HN 0.304 nan 8.290 nan 0.000 0.545 79 V N 1.171 121.055 119.914 -0.050 0.000 2.332 79 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 79 V C 3.161 179.378 176.094 0.206 0.000 1.055 79 V CA 2.377 64.738 62.300 0.101 0.000 1.038 79 V CB -1.054 30.860 31.823 0.151 0.000 0.651 79 V HN 0.398 nan 8.190 nan 0.000 0.450 80 T N -0.833 113.838 114.554 0.195 0.000 2.746 80 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 80 T C 1.732 176.616 174.700 0.305 0.000 1.039 80 T CA 2.121 64.361 62.100 0.233 0.000 1.142 80 T CB -0.432 68.584 68.868 0.245 0.000 0.866 80 T HN 0.608 nan 8.240 nan 0.000 0.444 81 Y N 2.336 122.730 120.300 0.157 0.000 2.128 81 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 81 Y C 2.004 177.952 175.900 0.080 0.000 1.154 81 Y CA 1.669 59.840 58.100 0.119 0.000 1.149 81 Y CB -0.355 38.126 38.460 0.035 0.000 0.976 81 Y HN 0.114 nan 8.280 nan 0.000 0.505 82 D N -0.850 119.697 120.400 0.244 0.000 2.117 82 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 82 D C 1.892 178.134 176.300 -0.096 0.000 0.987 82 D CA 1.702 55.786 54.000 0.140 0.000 0.829 82 D CB -0.821 40.129 40.800 0.250 0.000 0.961 82 D HN 0.584 nan 8.370 nan 0.000 0.460 83 Y N 0.156 120.232 120.300 -0.373 0.000 2.114 83 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 83 Y C 2.104 177.654 175.900 -0.582 0.000 1.143 83 Y CA 1.593 59.148 58.100 -0.909 0.000 1.135 83 Y CB -0.596 37.351 38.460 -0.856 0.000 0.980 83 Y HN -0.038 nan 8.280 nan 0.000 0.499 84 Y N 0.826 120.904 120.300 -0.369 0.000 2.165 84 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 84 Y C 2.747 178.358 175.900 -0.481 0.000 1.155 84 Y CA 2.090 59.941 58.100 -0.415 0.000 1.164 84 Y CB -0.321 37.984 38.460 -0.258 0.000 0.978 84 Y HN 0.105 nan 8.280 nan 0.000 0.513 85 K N 0.143 120.334 120.400 -0.348 0.000 2.007 85 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 85 K C 1.566 177.996 176.600 -0.282 0.000 1.047 85 K CA 1.529 57.617 56.287 -0.333 0.000 0.937 85 K CB -0.108 32.168 32.500 -0.373 0.000 0.718 85 K HN 0.279 nan 8.250 nan 0.000 0.438 86 N N 0.353 118.881 118.700 -0.287 0.000 2.216 86 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 86 N C 1.794 177.098 175.510 -0.343 0.000 1.017 86 N CA 0.906 53.819 53.050 -0.229 0.000 0.861 86 N CB -0.017 38.416 38.487 -0.089 0.000 0.986 86 N HN 0.022 nan 8.380 nan 0.000 0.428 87 V N 0.262 119.802 119.914 -0.624 0.000 2.575 87 V HA -0.030 4.090 4.120 -0.000 0.000 0.242 87 V C 1.232 176.759 176.094 -0.946 0.000 1.045 87 V CA 1.092 62.885 62.300 -0.845 0.000 1.065 87 V CB -0.233 30.832 31.823 -1.263 0.000 0.717 87 V HN 0.360 nan 8.190 nan 0.000 0.467 88 H N -0.874 117.825 119.070 -0.618 0.000 2.755 88 H HA 0.306 4.862 4.556 -0.000 0.000 0.273 88 H C 0.524 175.598 175.328 -0.423 0.000 1.055 88 H CA -0.104 55.553 56.048 -0.652 0.000 1.191 88 H CB 0.302 29.303 29.762 -1.269 0.000 1.536 88 H HN 0.354 nan 8.280 nan 0.000 0.529 89 N N 1.263 119.810 118.700 -0.255 0.000 2.747 89 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 89 N C 0.027 175.465 175.510 -0.120 0.000 1.107 89 N CA 0.423 53.377 53.050 -0.161 0.000 0.707 89 N CB -0.560 37.861 38.487 -0.110 0.000 1.054 89 N HN 0.450 nan 8.380 nan 0.000 0.555 90 R N 0.875 121.293 120.500 -0.137 0.000 2.437 90 R HA 0.450 4.790 4.340 -0.000 0.000 0.310 90 R C -0.320 175.853 176.300 -0.213 0.000 0.955 90 R CA -0.538 55.500 56.100 -0.104 0.000 0.851 90 R CB 0.789 31.076 30.300 -0.021 0.000 1.161 90 R HN 0.078 nan 8.270 nan 0.000 0.446 91 L N 4.229 125.338 121.223 -0.191 0.000 2.268 91 L HA 0.259 4.599 4.340 -0.000 0.000 0.289 91 L C 0.573 177.313 176.870 -0.216 0.000 1.064 91 L CA -0.047 54.661 54.840 -0.220 0.000 0.824 91 L CB 1.051 43.056 42.059 -0.091 0.000 1.202 91 L HN 0.963 nan 8.230 nan 0.000 0.433 92 S N 1.988 117.518 115.700 -0.285 0.000 3.460 92 S HA -0.308 4.162 4.470 -0.000 0.000 0.637 92 S C 0.927 175.330 174.600 -0.329 0.000 2.505 92 S CA 1.194 59.296 58.200 -0.164 0.000 2.686 92 S CB -0.408 62.707 63.200 -0.141 0.000 0.330 92 S HN 0.743 nan 8.310 nan 0.000 1.795 93 Y N 1.018 121.156 120.300 -0.271 0.000 2.352 93 Y HA 0.138 4.688 4.550 -0.000 0.000 0.292 93 Y C 1.848 177.452 175.900 -0.492 0.000 1.136 93 Y CA 1.445 59.294 58.100 -0.417 0.000 1.227 93 Y CB -0.586 37.625 38.460 -0.415 0.000 0.991 93 Y HN 0.624 nan 8.280 nan 0.000 0.545 94 D N -0.702 119.180 120.400 -0.865 0.000 2.349 94 D HA 0.156 4.796 4.640 -0.000 0.000 0.214 94 D C 1.772 177.858 176.300 -0.356 0.000 1.063 94 D CA 0.496 54.058 54.000 -0.730 0.000 0.847 94 D CB -0.040 40.181 40.800 -0.964 0.000 0.933 94 D HN 0.521 nan 8.370 nan 0.000 0.513 95 G N 0.722 109.333 108.800 -0.316 0.000 2.159 95 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 95 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 95 G C 0.460 175.268 174.900 -0.153 0.000 0.977 95 G CA 0.155 45.142 45.100 -0.188 0.000 0.652 95 G HN 0.435 nan 8.290 nan 0.000 0.531 96 N N 0.446 119.030 118.700 -0.193 0.000 2.466 96 N HA 0.129 4.869 4.740 -0.000 0.000 0.272 96 N C 0.660 176.098 175.510 -0.120 0.000 1.455 96 N CA 0.258 53.232 53.050 -0.127 0.000 0.875 96 N CB -0.174 38.249 38.487 -0.107 0.000 1.372 96 N HN 0.509 nan 8.380 nan 0.000 0.492 97 N N 0.083 118.711 118.700 -0.120 0.000 2.741 97 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 97 N C -0.140 175.313 175.510 -0.094 0.000 1.115 97 N CA 0.416 53.442 53.050 -0.040 0.000 0.724 97 N CB -0.604 37.898 38.487 0.026 0.000 1.090 97 N HN 0.335 nan 8.380 nan 0.000 0.558 98 A N 0.403 123.060 122.820 -0.272 0.000 2.565 98 A HA 0.462 4.782 4.320 -0.000 0.000 0.237 98 A C 1.020 178.559 177.584 -0.074 0.000 1.053 98 A CA 0.585 52.465 52.037 -0.262 0.000 0.755 98 A CB 0.269 18.918 19.000 -0.585 0.000 0.980 98 A HN 0.516 nan 8.150 nan 0.000 0.506 99 A N 2.263 125.156 122.820 0.122 0.000 2.498 99 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 99 A C 0.120 177.956 177.584 0.419 0.000 1.068 99 A CA 0.049 52.272 52.037 0.310 0.000 0.766 99 A CB -0.190 19.038 19.000 0.382 0.000 1.003 99 A HN 0.744 nan 8.150 nan 0.000 0.497 100 I N 2.267 123.101 120.570 0.440 0.000 2.321 100 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 100 I C 0.418 176.821 176.117 0.477 0.000 0.998 100 I CA -0.049 61.537 61.300 0.476 0.000 1.227 100 I CB 1.230 39.447 38.000 0.362 0.000 1.368 100 I HN 0.670 nan 8.210 nan 0.000 0.466 101 R N 3.755 124.519 120.500 0.441 0.000 2.599 101 R HA 0.682 5.022 4.340 -0.000 0.000 0.295 101 R C -1.109 175.393 176.300 0.337 0.000 0.963 101 R CA -0.445 55.921 56.100 0.445 0.000 0.883 101 R CB 2.284 32.755 30.300 0.286 0.000 1.171 101 R HN 0.544 nan 8.270 nan 0.000 0.450 102 S N 0.400 116.338 115.700 0.396 0.000 2.536 102 S HA 0.524 4.994 4.470 -0.000 0.000 0.287 102 S C -1.132 173.673 174.600 0.342 0.000 1.101 102 S CA -0.789 57.607 58.200 0.327 0.000 0.950 102 S CB 2.171 65.610 63.200 0.399 0.000 1.056 102 S HN 0.461 nan 8.310 nan 0.000 0.481 103 S N 1.705 117.528 115.700 0.205 0.000 2.502 103 S HA 0.699 5.169 4.470 -0.000 0.000 0.304 103 S C -0.084 174.650 174.600 0.224 0.000 1.097 103 S CA -0.760 57.569 58.200 0.216 0.000 1.045 103 S CB 1.399 64.644 63.200 0.075 0.000 1.019 103 S HN 0.685 nan 8.310 nan 0.000 0.481 104 V N 0.417 120.480 119.914 0.248 0.000 3.096 104 V HA 0.662 4.781 4.120 -0.000 0.000 0.319 104 V C 0.081 176.291 176.094 0.195 0.000 1.103 104 V CA -0.682 61.706 62.300 0.147 0.000 1.016 104 V CB 0.683 32.456 31.823 -0.083 0.000 1.090 104 V HN 1.005 nan 8.190 nan 0.000 0.449 105 H N -1.232 117.957 119.070 0.197 0.000 2.770 105 H HA -0.206 4.350 4.556 0.000 0.000 0.309 105 H C -0.571 174.905 175.328 0.246 0.000 1.206 105 H CA 1.202 57.356 56.048 0.176 0.000 1.147 105 H CB -1.721 27.993 29.762 -0.080 0.000 1.422 105 H HN 0.938 nan 8.280 nan 0.000 0.420 106 Y N 1.119 121.539 120.300 0.200 0.000 2.335 106 Y HA 0.356 4.906 4.550 0.001 0.000 0.331 106 Y C 1.145 177.119 175.900 0.122 0.000 1.094 106 Y CA 1.031 59.191 58.100 0.101 0.000 1.253 106 Y CB 0.825 39.265 38.460 -0.034 0.000 1.203 106 Y HN 0.513 nan 8.280 nan 0.000 0.508 107 S N 3.474 118.910 115.700 -0.441 0.000 3.307 107 S HA -0.263 4.207 4.470 -0.000 0.000 0.634 107 S C -0.968 173.676 174.600 0.073 0.000 2.711 107 S CA 0.990 59.009 58.200 -0.302 0.000 2.940 107 S CB -0.742 62.116 63.200 -0.569 0.000 0.331 107 S HN 0.892 nan 8.310 nan 0.000 1.766 108 Q N 0.010 119.852 119.800 0.071 0.000 2.356 108 Q HA 0.519 4.859 4.340 -0.000 0.000 0.270 108 Q C 0.556 176.635 176.000 0.132 0.000 1.058 108 Q CA -0.171 55.670 55.803 0.064 0.000 0.802 108 Q CB 1.646 30.365 28.738 -0.033 0.000 1.303 108 Q HN 1.800 nan 8.270 nan 0.000 0.444 109 G N 1.796 110.679 108.800 0.138 0.000 2.379 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.297 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.297 109 G C -0.564 174.467 174.900 0.219 0.000 1.004 109 G CA 0.488 45.682 45.100 0.156 0.000 0.921 109 G HN 0.608 nan 8.290 nan 0.000 0.511 110 Y N 0.964 121.354 120.300 0.149 0.000 2.486 110 Y HA 0.358 4.908 4.550 -0.000 0.000 0.348 110 Y C 0.776 176.765 175.900 0.148 0.000 1.000 110 Y CA -0.931 57.273 58.100 0.174 0.000 1.253 110 Y CB 0.518 39.136 38.460 0.264 0.000 1.140 110 Y HN 0.156 nan 8.280 nan 0.000 0.526 111 N N 5.785 124.300 118.700 -0.308 0.000 2.843 111 N HA 0.047 4.787 4.740 -0.000 0.000 0.284 111 N C -0.766 174.451 175.510 -0.488 0.000 1.274 111 N CA 0.169 53.091 53.050 -0.213 0.000 1.045 111 N CB -0.466 38.088 38.487 0.111 0.000 1.370 111 N HN 0.632 nan 8.380 nan 0.000 0.525 112 N N -0.240 118.127 118.700 -0.554 0.000 3.179 112 N HA 0.608 5.348 4.740 -0.000 0.000 0.250 112 N C -1.876 173.648 175.510 0.023 0.000 1.507 112 N CA -0.419 52.426 53.050 -0.342 0.000 0.883 112 N CB 1.506 39.801 38.487 -0.320 0.000 1.435 112 N HN 0.061 nan 8.380 nan 0.000 0.532 113 A N 0.186 123.071 122.820 0.108 0.000 2.572 113 A HA 0.826 5.146 4.320 -0.000 0.000 0.295 113 A C -1.731 175.976 177.584 0.205 0.000 1.072 113 A CA -0.547 51.520 52.037 0.051 0.000 0.691 113 A CB 0.795 19.767 19.000 -0.046 0.000 1.291 113 A HN 0.651 nan 8.150 nan 0.000 0.404 114 F N -1.794 118.056 119.950 -0.167 0.000 2.741 114 F HA 0.682 5.208 4.527 -0.000 0.000 0.311 114 F C -1.184 174.565 175.800 -0.086 0.000 1.149 114 F CA -1.226 56.723 58.000 -0.084 0.000 0.930 114 F CB 1.110 40.050 39.000 -0.100 0.000 1.312 114 F HN 0.792 nan 8.300 nan 0.000 0.450 115 W N 5.119 126.397 121.300 -0.038 0.000 2.316 115 W HA 0.274 4.934 4.660 0.001 0.000 0.308 115 W C -0.386 176.127 176.519 -0.010 0.000 1.106 115 W CA -0.609 56.673 57.345 -0.106 0.000 1.262 115 W CB 1.552 30.967 29.460 -0.075 0.000 1.233 115 W HN 0.843 nan 8.180 nan 0.000 0.447 116 N N 4.370 122.731 118.700 -0.564 0.000 2.313 116 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 116 N C 1.087 176.242 175.510 -0.592 0.000 1.141 116 N CA 0.683 53.517 53.050 -0.359 0.000 0.830 116 N CB 0.229 38.617 38.487 -0.166 0.000 1.008 116 N HN 0.782 nan 8.380 nan 0.000 0.481 117 G N -0.652 107.487 108.800 -1.102 0.000 2.279 117 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.223 117 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.223 117 G C 0.683 175.217 174.900 -0.611 0.000 1.015 117 G CA 0.430 45.211 45.100 -0.532 0.000 0.621 117 G HN 0.691 nan 8.290 nan 0.000 0.506 118 S N -0.275 114.791 115.700 -1.057 0.000 2.733 118 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 118 S C 0.062 174.117 174.600 -0.909 0.000 1.062 118 S CA 0.722 58.462 58.200 -0.766 0.000 1.256 118 S CB 0.836 63.865 63.200 -0.285 0.000 1.187 118 S HN 1.351 nan 8.310 nan 0.000 0.666 119 E N 0.489 119.950 120.200 -1.231 0.000 2.429 119 E HA 0.593 4.943 4.350 -0.000 0.000 0.280 119 E C -1.494 174.822 176.600 -0.474 0.000 1.068 119 E CA -1.152 54.904 56.400 -0.573 0.000 0.837 119 E CB 0.702 30.213 29.700 -0.313 0.000 1.357 119 E HN 0.041 nan 8.360 nan 0.000 0.455 120 M N 1.295 120.846 119.600 -0.082 0.000 2.277 120 M HA 0.487 4.967 4.480 -0.000 0.000 0.350 120 M C -0.980 175.045 176.300 -0.458 0.000 1.180 120 M CA -0.909 54.301 55.300 -0.150 0.000 1.103 120 M CB 1.732 34.397 32.600 0.108 0.000 1.577 120 M HN 0.373 nan 8.290 nan 0.000 0.459 121 V N 2.939 122.314 119.914 -0.899 0.000 2.638 121 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 121 V C -1.542 173.943 176.094 -1.016 0.000 1.052 121 V CA -0.811 60.883 62.300 -1.011 0.000 0.885 121 V CB 1.760 32.524 31.823 -1.765 0.000 0.999 121 V HN 0.659 nan 8.190 nan 0.000 0.424 122 Y N 1.821 122.000 120.300 -0.201 0.000 2.361 122 Y HA 0.715 5.265 4.550 -0.000 0.000 0.337 122 Y C 0.816 176.798 175.900 0.137 0.000 0.965 122 Y CA -0.472 57.617 58.100 -0.020 0.000 1.091 122 Y CB 2.197 40.651 38.460 -0.010 0.000 1.182 122 Y HN 0.782 nan 8.280 nan 0.000 0.450 123 G N 1.027 110.072 108.800 0.409 0.000 2.562 123 G HA2 0.122 4.082 3.960 -0.000 0.000 0.275 123 G HA3 0.122 4.082 3.960 -0.000 0.000 0.275 123 G C 0.083 175.178 174.900 0.324 0.000 1.196 123 G CA -0.456 44.962 45.100 0.529 0.000 0.908 123 G HN 0.670 nan 8.290 nan 0.000 0.524 124 D N -0.289 120.307 120.400 0.326 0.000 2.350 124 D HA 0.230 4.870 4.640 -0.000 0.000 0.213 124 D C 1.618 178.052 176.300 0.224 0.000 1.031 124 D CA 1.228 55.384 54.000 0.259 0.000 0.861 124 D CB 0.215 41.222 40.800 0.344 0.000 0.926 124 D HN 0.897 nan 8.370 nan 0.000 0.520 125 G N 2.025 110.957 108.800 0.220 0.000 2.829 125 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.628 125 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.628 125 G C 0.086 175.103 174.900 0.195 0.000 1.412 125 G CA 0.036 45.271 45.100 0.226 0.000 0.864 125 G HN 0.199 nan 8.290 nan 0.000 0.544 126 D N -0.904 119.601 120.400 0.175 0.000 2.369 126 D HA 0.420 5.060 4.640 -0.000 0.000 0.211 126 D C 1.813 178.169 176.300 0.094 0.000 1.077 126 D CA 1.103 55.175 54.000 0.119 0.000 0.842 126 D CB 0.091 40.945 40.800 0.089 0.000 0.947 126 D HN 2.161 nan 8.370 nan 0.000 0.509 127 G N -0.089 108.777 108.800 0.109 0.000 2.195 127 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 127 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 127 G C 0.907 175.826 174.900 0.032 0.000 0.984 127 G CA 0.443 45.588 45.100 0.075 0.000 0.633 127 G HN 0.425 nan 8.290 nan 0.000 0.525 128 Q N -1.586 118.220 119.800 0.010 0.000 2.527 128 Q HA 0.093 4.433 4.340 -0.000 0.000 0.252 128 Q C 2.398 178.312 176.000 -0.144 0.000 0.827 128 Q CA 0.930 56.700 55.803 -0.055 0.000 0.979 128 Q CB 0.430 29.145 28.738 -0.039 0.000 1.248 128 Q HN 0.454 nan 8.270 nan 0.000 0.578 129 T N -0.060 114.424 114.554 -0.116 0.000 2.896 129 T HA 0.126 4.476 4.350 -0.000 0.000 0.263 129 T C 0.162 174.618 174.700 -0.407 0.000 1.050 129 T CA 0.952 62.888 62.100 -0.273 0.000 1.140 129 T CB 0.166 68.979 68.868 -0.091 0.000 0.877 129 T HN 0.003 nan 8.240 nan 0.000 0.457 130 F N -0.191 119.752 119.950 -0.011 0.000 2.645 130 F HA 0.529 5.056 4.527 -0.000 0.000 0.310 130 F C -0.588 175.240 175.800 0.046 0.000 1.102 130 F CA -1.695 56.331 58.000 0.044 0.000 0.952 130 F CB 1.798 40.850 39.000 0.088 0.000 1.326 130 F HN -0.065 nan 8.300 nan 0.000 0.456 131 I N -0.409 120.345 120.570 0.306 0.000 3.062 131 I HA 0.643 4.813 4.170 -0.000 0.000 0.316 131 I C -2.690 173.556 176.117 0.215 0.000 1.041 131 I CA -2.897 58.527 61.300 0.206 0.000 1.069 131 I CB 1.010 39.093 38.000 0.138 0.000 1.300 131 I HN 0.203 nan 8.210 nan 0.000 0.518 132 P HA 0.050 nan 4.420 nan 0.000 0.260 132 P C 0.326 177.680 177.300 0.090 0.000 1.185 132 P CA 0.128 63.295 63.100 0.113 0.000 0.763 132 P CB 0.405 32.136 31.700 0.052 0.000 0.776 133 L N 3.202 124.481 121.223 0.093 0.000 2.187 133 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 133 L C 2.234 179.141 176.870 0.061 0.000 1.100 133 L CA 2.161 57.052 54.840 0.086 0.000 0.765 133 L CB -1.277 40.804 42.059 0.037 0.000 0.904 133 L HN 0.390 nan 8.230 nan 0.000 0.437 134 S N -0.949 114.679 115.700 -0.120 0.000 2.547 134 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 134 S C 1.998 176.578 174.600 -0.034 0.000 0.980 134 S CA 0.571 58.551 58.200 -0.366 0.000 0.941 134 S CB -0.835 61.926 63.200 -0.731 0.000 0.763 134 S HN 0.405 nan 8.310 nan 0.000 0.532 135 G N 0.961 109.781 108.800 0.033 0.000 2.679 135 G HA2 0.332 4.292 3.960 -0.000 0.000 0.212 135 G HA3 0.332 4.292 3.960 -0.000 0.000 0.212 135 G C 0.513 175.503 174.900 0.149 0.000 1.137 135 G CA 0.169 45.343 45.100 0.123 0.000 0.787 135 G HN 0.700 nan 8.290 nan 0.000 0.534 136 G N -0.071 108.763 108.800 0.057 0.000 2.415 136 G HA2 0.432 4.392 3.960 -0.000 0.000 0.317 136 G HA3 0.432 4.392 3.960 -0.000 0.000 0.317 136 G C 0.716 175.478 174.900 -0.230 0.000 1.152 136 G CA -0.673 44.395 45.100 -0.053 0.000 0.956 136 G HN 0.134 nan 8.290 nan 0.000 0.458 137 I N 2.058 122.302 120.570 -0.545 0.000 2.208 137 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 137 I C 2.368 178.310 176.117 -0.291 0.000 1.097 137 I CA 1.995 62.839 61.300 -0.759 0.000 1.363 137 I CB 0.200 37.647 38.000 -0.921 0.000 1.051 137 I HN 0.595 nan 8.210 nan 0.000 0.413 138 D N 0.334 120.625 120.400 -0.181 0.000 2.178 138 D HA -0.171 4.468 4.640 -0.000 0.000 0.201 138 D C 2.056 178.378 176.300 0.037 0.000 0.980 138 D CA 1.341 55.298 54.000 -0.071 0.000 0.842 138 D CB -0.994 39.760 40.800 -0.077 0.000 0.948 138 D HN 0.313 nan 8.370 nan 0.000 0.472 139 V N 0.716 120.651 119.914 0.035 0.000 2.261 139 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 139 V C 2.871 179.112 176.094 0.245 0.000 1.047 139 V CA 1.464 63.832 62.300 0.114 0.000 1.015 139 V CB -0.558 31.328 31.823 0.104 0.000 0.642 139 V HN 0.136 nan 8.190 nan 0.000 0.446 140 V N 0.430 120.458 119.914 0.190 0.000 2.252 140 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 140 V C 2.678 178.919 176.094 0.245 0.000 1.056 140 V CA 2.487 64.942 62.300 0.258 0.000 1.022 140 V CB -1.183 30.741 31.823 0.169 0.000 0.641 140 V HN 0.587 nan 8.190 nan 0.000 0.445 141 A N -1.228 121.683 122.820 0.151 0.000 2.014 141 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 141 A C 2.049 179.730 177.584 0.162 0.000 1.163 141 A CA 1.815 53.938 52.037 0.144 0.000 0.652 141 A CB -0.819 18.208 19.000 0.044 0.000 0.808 141 A HN 0.802 nan 8.150 nan 0.000 0.449 142 H N -0.165 118.951 119.070 0.077 0.000 2.353 142 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 142 H C 1.955 177.299 175.328 0.027 0.000 1.090 142 H CA 1.813 57.885 56.048 0.040 0.000 1.327 142 H CB 0.148 29.953 29.762 0.072 0.000 1.383 142 H HN 0.363 nan 8.280 nan 0.000 0.508 143 E N 0.791 121.194 120.200 0.339 0.000 2.038 143 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 143 E C 2.431 179.103 176.600 0.120 0.000 1.000 143 E CA 0.677 57.271 56.400 0.323 0.000 0.803 143 E CB -0.533 29.343 29.700 0.293 0.000 0.750 143 E HN 0.467 nan 8.360 nan 0.000 0.448 144 L N 1.203 122.477 121.223 0.084 0.000 2.093 144 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 144 L C 2.031 178.777 176.870 -0.206 0.000 1.085 144 L CA 1.562 56.372 54.840 -0.051 0.000 0.755 144 L CB -0.812 41.319 42.059 0.120 0.000 0.904 144 L HN 0.173 nan 8.230 nan 0.000 0.435 145 T N -1.796 112.699 114.554 -0.098 0.000 2.833 145 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 145 T C 1.731 176.264 174.700 -0.279 0.000 1.054 145 T CA 0.798 62.809 62.100 -0.149 0.000 1.135 145 T CB -0.272 68.589 68.868 -0.011 0.000 0.869 145 T HN 0.366 nan 8.240 nan 0.000 0.466 146 H N 1.073 119.979 119.070 -0.273 0.000 2.387 146 H HA 0.100 4.656 4.556 0.000 0.000 0.299 146 H C 2.552 177.507 175.328 -0.622 0.000 1.090 146 H CA 1.286 57.138 56.048 -0.325 0.000 1.332 146 H CB -0.523 29.105 29.762 -0.224 0.000 1.386 146 H HN 0.407 nan 8.280 nan 0.000 0.516 147 A N 0.432 122.662 122.820 -0.984 0.000 1.902 147 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 147 A C 2.850 180.232 177.584 -0.337 0.000 1.181 147 A CA 1.511 52.789 52.037 -1.265 0.000 0.623 147 A CB -0.807 16.917 19.000 -2.128 0.000 0.818 147 A HN 0.214 nan 8.150 nan 0.000 0.443 148 V N -0.269 119.450 119.914 -0.325 0.000 2.255 148 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 148 V C 2.745 178.773 176.094 -0.110 0.000 1.051 148 V CA 2.592 64.762 62.300 -0.216 0.000 1.018 148 V CB -1.435 30.144 31.823 -0.407 0.000 0.641 148 V HN 0.594 nan 8.190 nan 0.000 0.445 149 T N -0.437 114.047 114.554 -0.116 0.000 2.720 149 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 149 T C 1.668 176.358 174.700 -0.016 0.000 1.037 149 T CA 1.800 63.874 62.100 -0.042 0.000 1.144 149 T CB -0.463 68.408 68.868 0.005 0.000 0.864 149 T HN 0.472 nan 8.240 nan 0.000 0.444 150 D N 0.083 120.462 120.400 -0.034 0.000 2.149 150 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 150 D C 1.590 177.804 176.300 -0.144 0.000 0.990 150 D CA 1.170 55.135 54.000 -0.058 0.000 0.839 150 D CB -0.304 40.470 40.800 -0.044 0.000 0.948 150 D HN 0.498 nan 8.370 nan 0.000 0.460 151 Y N 0.104 120.390 120.300 -0.024 0.000 2.519 151 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 151 Y C 2.196 178.074 175.900 -0.036 0.000 1.128 151 Y CA 0.992 59.094 58.100 0.003 0.000 1.282 151 Y CB 0.141 38.620 38.460 0.032 0.000 1.027 151 Y HN 0.057 nan 8.280 nan 0.000 0.551 152 T N -4.105 110.479 114.554 0.050 0.000 2.947 152 T HA 0.311 4.661 4.350 -0.000 0.000 0.180 152 T C 2.162 176.842 174.700 -0.033 0.000 0.750 152 T CA 0.347 62.434 62.100 -0.023 0.000 1.687 152 T CB -0.819 67.989 68.868 -0.100 0.000 2.488 152 T HN -0.049 nan 8.240 nan 0.000 0.417 153 A N 1.035 123.832 122.820 -0.038 0.000 1.933 153 A HA 0.372 4.692 4.320 -0.000 0.000 0.218 153 A C 2.198 179.784 177.584 0.004 0.000 1.175 153 A CA 1.873 53.903 52.037 -0.013 0.000 0.628 153 A CB -1.729 17.276 19.000 0.008 0.000 0.814 153 A HN 2.063 nan 8.150 nan 0.000 0.444 154 G N -1.415 107.388 108.800 0.006 0.000 2.176 154 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.252 154 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.252 154 G C 0.026 174.953 174.900 0.045 0.000 1.024 154 G CA 0.139 45.244 45.100 0.008 0.000 0.755 154 G HN 0.570 nan 8.290 nan 0.000 0.507 155 L N 0.157 121.424 121.223 0.073 0.000 2.700 155 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 155 L C 1.533 178.484 176.870 0.136 0.000 1.200 155 L CA 0.063 54.969 54.840 0.109 0.000 0.951 155 L CB 0.142 42.283 42.059 0.137 0.000 1.226 155 L HN 0.226 nan 8.230 nan 0.000 0.489 156 I N 3.620 124.260 120.570 0.117 0.000 2.752 156 I HA -0.180 3.990 4.170 -0.000 0.000 0.287 156 I C 0.499 176.738 176.117 0.203 0.000 1.188 156 I CA 0.481 61.860 61.300 0.132 0.000 1.427 156 I CB 0.129 38.181 38.000 0.088 0.000 1.365 156 I HN 0.457 nan 8.210 nan 0.000 0.585 157 Y N 6.843 127.172 120.300 0.049 0.000 2.971 157 Y HA 0.112 4.662 4.550 -0.000 0.000 0.384 157 Y C 0.335 176.265 175.900 0.050 0.000 1.166 157 Y CA -0.231 57.900 58.100 0.051 0.000 1.973 157 Y CB -0.253 38.230 38.460 0.038 0.000 2.082 157 Y HN 0.547 nan 8.280 nan 0.000 0.420 158 Q N 0.160 119.970 119.800 0.018 0.000 2.472 158 Q HA 0.355 4.695 4.340 -0.000 0.000 0.281 158 Q C -0.613 175.376 176.000 -0.019 0.000 0.997 158 Q CA -1.118 54.665 55.803 -0.033 0.000 0.828 158 Q CB 1.290 30.036 28.738 0.014 0.000 1.443 158 Q HN 0.312 nan 8.270 nan 0.000 0.390 159 N N 0.925 119.609 118.700 -0.028 0.000 1.220 159 N HA -0.291 4.449 4.740 -0.000 0.000 0.114 159 N C 0.673 176.175 175.510 -0.013 0.000 0.835 159 N CA 1.584 54.618 53.050 -0.027 0.000 0.863 159 N CB -0.855 37.613 38.487 -0.033 0.000 0.992 159 N HN 0.898 nan 8.380 nan 0.000 0.632 160 E N 0.463 120.633 120.200 -0.049 0.000 2.058 160 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 160 E C 1.967 178.678 176.600 0.185 0.000 0.997 160 E CA 2.104 58.480 56.400 -0.040 0.000 0.801 160 E CB -0.226 29.338 29.700 -0.227 0.000 0.746 160 E HN 0.647 nan 8.360 nan 0.000 0.450 161 S N 0.323 116.097 115.700 0.122 0.000 2.382 161 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 161 S C 2.199 176.896 174.600 0.161 0.000 1.027 161 S CA 1.099 59.392 58.200 0.155 0.000 0.991 161 S CB -0.612 62.654 63.200 0.111 0.000 0.823 161 S HN 0.311 nan 8.310 nan 0.000 0.469 162 G N 1.244 110.104 108.800 0.099 0.000 2.408 162 G HA2 0.132 4.092 3.960 -0.000 0.000 0.217 162 G HA3 0.132 4.092 3.960 -0.000 0.000 0.217 162 G C 1.647 176.558 174.900 0.019 0.000 1.150 162 G CA 0.687 45.798 45.100 0.020 0.000 0.776 162 G HN 0.792 nan 8.290 nan 0.000 0.542 163 A N 0.547 123.436 122.820 0.115 0.000 1.968 163 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 163 A C 2.345 180.061 177.584 0.219 0.000 1.169 163 A CA 0.935 53.085 52.037 0.189 0.000 0.638 163 A CB -0.261 18.968 19.000 0.382 0.000 0.812 163 A HN 0.367 nan 8.150 nan 0.000 0.446 164 I N 0.082 120.818 120.570 0.277 0.000 2.179 164 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 164 I C 2.522 178.745 176.117 0.176 0.000 1.088 164 I CA 1.354 62.779 61.300 0.208 0.000 1.357 164 I CB -0.420 37.722 38.000 0.237 0.000 1.051 164 I HN 0.400 nan 8.210 nan 0.000 0.409 165 N N 1.007 119.824 118.700 0.195 0.000 2.036 165 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 165 N C 1.796 177.414 175.510 0.179 0.000 1.037 165 N CA 1.770 54.952 53.050 0.221 0.000 0.855 165 N CB -0.109 38.580 38.487 0.337 0.000 1.033 165 N HN 0.239 nan 8.380 nan 0.000 0.423 166 E N 0.720 121.037 120.200 0.196 0.000 2.051 166 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 166 E C 1.931 178.582 176.600 0.085 0.000 0.991 166 E CA 1.093 57.587 56.400 0.157 0.000 0.799 166 E CB -0.654 29.086 29.700 0.067 0.000 0.748 166 E HN 0.473 nan 8.360 nan 0.000 0.449 167 A N 1.604 124.473 122.820 0.082 0.000 1.883 167 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 167 A C 2.221 179.815 177.584 0.018 0.000 1.186 167 A CA 1.396 53.459 52.037 0.044 0.000 0.624 167 A CB -0.569 18.440 19.000 0.015 0.000 0.822 167 A HN 0.169 nan 8.150 nan 0.000 0.444 168 I N 0.046 120.659 120.570 0.071 0.000 2.163 168 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 168 I C 2.675 178.856 176.117 0.106 0.000 1.085 168 I CA 1.873 63.266 61.300 0.156 0.000 1.347 168 I CB -1.536 36.602 38.000 0.229 0.000 1.044 168 I HN 0.250 nan 8.210 nan 0.000 0.408 169 S N 0.424 116.043 115.700 -0.134 0.000 2.368 169 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 169 S C 1.616 176.110 174.600 -0.176 0.000 1.030 169 S CA 1.453 59.384 58.200 -0.448 0.000 0.999 169 S CB -0.149 62.189 63.200 -1.437 0.000 0.844 169 S HN 0.425 nan 8.310 nan 0.000 0.459 170 D N 0.926 121.333 120.400 0.012 0.000 2.149 170 D HA 0.053 4.693 4.640 -0.000 0.000 0.201 170 D C 1.841 178.154 176.300 0.021 0.000 0.972 170 D CA 0.670 54.762 54.000 0.153 0.000 0.835 170 D CB -0.248 40.646 40.800 0.157 0.000 0.966 170 D HN 0.343 nan 8.370 nan 0.000 0.476 171 I N -0.139 120.384 120.570 -0.077 0.000 2.202 171 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 171 I C 1.923 177.843 176.117 -0.329 0.000 1.091 171 I CA 0.837 61.988 61.300 -0.249 0.000 1.368 171 I CB -0.144 37.572 38.000 -0.472 0.000 1.058 171 I HN -0.106 nan 8.210 nan 0.000 0.410 172 F N 0.710 120.635 119.950 -0.042 0.000 2.325 172 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 172 F C 2.469 178.176 175.800 -0.155 0.000 1.090 172 F CA 1.162 59.112 58.000 -0.083 0.000 1.392 172 F CB -1.163 37.864 39.000 0.046 0.000 1.053 172 F HN 0.002 nan 8.300 nan 0.000 0.521 173 G N -0.951 107.881 108.800 0.053 0.000 2.422 173 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 173 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 173 G C 1.765 176.610 174.900 -0.092 0.000 1.146 173 G CA 1.469 46.572 45.100 0.005 0.000 0.769 173 G HN 0.277 nan 8.290 nan 0.000 0.547 174 T N 1.348 115.837 114.554 -0.108 0.000 2.737 174 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 174 T C 2.450 177.055 174.700 -0.158 0.000 1.038 174 T CA 0.860 62.854 62.100 -0.175 0.000 1.144 174 T CB -0.215 68.531 68.868 -0.203 0.000 0.866 174 T HN 0.161 nan 8.240 nan 0.000 0.434 175 L N 0.756 121.857 121.223 -0.203 0.000 2.042 175 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 175 L C 2.612 179.296 176.870 -0.310 0.000 1.076 175 L CA 0.983 55.702 54.840 -0.202 0.000 0.749 175 L CB -0.717 41.234 42.059 -0.179 0.000 0.893 175 L HN 0.155 nan 8.230 nan 0.000 0.432 176 V N -0.381 119.243 119.914 -0.483 0.000 2.453 176 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 176 V C 2.444 178.453 176.094 -0.141 0.000 1.048 176 V CA 1.756 63.788 62.300 -0.446 0.000 1.049 176 V CB -0.384 31.210 31.823 -0.382 0.000 0.672 176 V HN 0.483 nan 8.190 nan 0.000 0.457 177 E N -0.271 119.822 120.200 -0.179 0.000 2.110 177 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 177 E C 2.036 178.501 176.600 -0.226 0.000 0.988 177 E CA 1.524 57.791 56.400 -0.221 0.000 0.804 177 E CB -0.135 29.380 29.700 -0.308 0.000 0.745 177 E HN 0.569 nan 8.360 nan 0.000 0.458 178 F N -0.518 119.328 119.950 -0.173 0.000 2.206 178 F HA -0.085 4.442 4.527 0.000 0.000 0.298 178 F C 2.108 177.896 175.800 -0.021 0.000 1.090 178 F CA 1.183 59.109 58.000 -0.123 0.000 1.323 178 F CB -0.510 38.388 39.000 -0.169 0.000 1.028 178 F HN 0.151 nan 8.300 nan 0.000 0.492 179 Y N 0.383 120.728 120.300 0.075 0.000 2.151 179 Y HA -0.279 4.270 4.550 -0.000 0.000 0.284 179 Y C 2.260 178.188 175.900 0.047 0.000 1.166 179 Y CA 1.642 59.785 58.100 0.072 0.000 1.163 179 Y CB -0.289 38.222 38.460 0.086 0.000 0.974 179 Y HN -0.031 nan 8.280 nan 0.000 0.511 180 A N -0.209 122.637 122.820 0.044 0.000 2.169 180 A HA -0.015 4.304 4.320 -0.000 0.000 0.212 180 A C 1.069 178.617 177.584 -0.061 0.000 1.153 180 A CA 0.772 52.779 52.037 -0.050 0.000 0.756 180 A CB -0.641 18.397 19.000 0.064 0.000 0.813 180 A HN 0.714 nan 8.150 nan 0.000 0.471 181 N N -1.305 117.360 118.700 -0.058 0.000 2.735 181 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 181 N C -0.075 175.385 175.510 -0.084 0.000 1.083 181 N CA 1.081 54.092 53.050 -0.065 0.000 0.703 181 N CB -1.365 37.099 38.487 -0.038 0.000 1.005 181 N HN 0.558 nan 8.380 nan 0.000 0.550 182 K N 1.310 121.641 120.400 -0.115 0.000 2.222 182 K HA 0.143 4.463 4.320 -0.000 0.000 0.243 182 K C -0.108 176.403 176.600 -0.148 0.000 1.160 182 K CA -0.347 55.883 56.287 -0.095 0.000 1.090 182 K CB -0.319 32.133 32.500 -0.080 0.000 1.694 182 K HN 0.339 nan 8.250 nan 0.000 0.361 183 N N 2.204 120.825 118.700 -0.132 0.000 2.669 183 N HA -0.142 4.598 4.740 -0.000 0.000 0.266 183 N C -2.736 172.619 175.510 -0.259 0.000 1.024 183 N CA 0.292 53.256 53.050 -0.143 0.000 0.766 183 N CB -0.270 38.157 38.487 -0.100 0.000 0.898 183 N HN 0.414 nan 8.380 nan 0.000 0.548 184 P HA 0.320 nan 4.420 nan 0.000 0.276 184 P C -0.491 176.365 177.300 -0.740 0.000 1.244 184 P CA -0.037 62.542 63.100 -0.869 0.000 0.801 184 P CB 0.951 31.576 31.700 -1.791 0.000 1.006 185 D N -1.335 118.649 120.400 -0.694 0.000 2.768 185 D HA 0.271 4.911 4.640 -0.000 0.000 0.327 185 D C -1.158 175.002 176.300 -0.232 0.000 1.302 185 D CA -0.581 53.273 54.000 -0.242 0.000 0.897 185 D CB -0.062 40.700 40.800 -0.063 0.000 1.420 185 D HN 0.240 nan 8.370 nan 0.000 0.494 186 W N 0.134 121.496 121.300 0.105 0.000 3.015 186 W HA 0.333 4.993 4.660 -0.000 0.000 0.429 186 W C -0.178 176.352 176.519 0.019 0.000 0.976 186 W CA -0.351 57.059 57.345 0.109 0.000 2.086 186 W CB 0.614 30.161 29.460 0.145 0.000 1.125 186 W HN 0.047 nan 8.180 nan 0.000 0.721 187 E N 0.710 120.983 120.200 0.122 0.000 2.222 187 E HA 0.379 4.729 4.350 -0.000 0.000 0.267 187 E C -0.232 176.382 176.600 0.023 0.000 0.963 187 E CA -0.835 55.617 56.400 0.086 0.000 0.837 187 E CB 2.247 31.991 29.700 0.073 0.000 1.183 187 E HN -0.181 nan 8.360 nan 0.000 0.403 188 I N 0.975 121.550 120.570 0.008 0.000 2.328 188 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 188 I C 1.078 177.155 176.117 -0.066 0.000 1.012 188 I CA -0.076 61.209 61.300 -0.025 0.000 1.195 188 I CB 0.213 38.209 38.000 -0.006 0.000 1.350 188 I HN 0.813 nan 8.210 nan 0.000 0.464 189 G N 5.458 114.241 108.800 -0.028 0.000 2.159 189 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 189 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 189 G C 0.962 175.898 174.900 0.060 0.000 0.986 189 G CA 0.320 45.435 45.100 0.025 0.000 0.651 189 G HN 0.678 nan 8.290 nan 0.000 0.523 190 E N 0.946 121.159 120.200 0.022 0.000 2.160 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 190 E C 1.243 177.885 176.600 0.070 0.000 0.991 190 E CA 1.652 58.084 56.400 0.053 0.000 0.810 190 E CB -0.350 29.367 29.700 0.028 0.000 0.742 190 E HN 0.408 nan 8.360 nan 0.000 0.466 191 D N 0.739 121.171 120.400 0.053 0.000 2.317 191 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 191 D C 1.831 178.187 176.300 0.093 0.000 0.966 191 D CA 1.421 55.452 54.000 0.051 0.000 0.876 191 D CB 0.573 41.387 40.800 0.023 0.000 0.927 191 D HN 0.349 nan 8.370 nan 0.000 0.519 192 V N -2.818 117.191 119.914 0.158 0.000 3.502 192 V HA 0.253 4.373 4.120 -0.000 0.000 0.288 192 V C 0.132 176.405 176.094 0.298 0.000 1.461 192 V CA -0.644 61.801 62.300 0.242 0.000 1.029 192 V CB -0.667 31.339 31.823 0.306 0.000 0.843 192 V HN -0.099 nan 8.190 nan 0.000 0.438 193 Y N 3.512 123.799 120.300 -0.021 0.000 2.308 193 Y HA 0.478 5.028 4.550 -0.000 0.000 0.329 193 Y C 1.196 176.946 175.900 -0.250 0.000 1.111 193 Y CA 0.155 58.043 58.100 -0.353 0.000 1.179 193 Y CB 0.859 39.110 38.460 -0.348 0.000 1.201 193 Y HN 0.589 nan 8.280 nan 0.000 0.483 194 T N 5.023 119.109 114.554 -0.780 0.000 3.044 194 T HA -0.132 4.217 4.350 -0.000 0.000 0.450 194 T C -1.916 172.613 174.700 -0.285 0.000 0.774 194 T CA 0.123 61.862 62.100 -0.602 0.000 2.290 194 T CB -1.225 67.177 68.868 -0.777 0.000 1.648 194 T HN 0.668 nan 8.240 nan 0.000 0.569 195 P HA -0.043 nan 4.420 nan 0.000 0.220 195 P C 1.709 178.964 177.300 -0.075 0.000 1.144 195 P CA 1.546 64.597 63.100 -0.081 0.000 0.800 195 P CB -0.489 31.189 31.700 -0.037 0.000 0.772 196 G N -1.317 107.421 108.800 -0.104 0.000 2.777 196 G HA2 0.095 4.055 3.960 -0.000 0.000 0.211 196 G HA3 0.095 4.055 3.960 -0.000 0.000 0.211 196 G C 0.362 175.217 174.900 -0.074 0.000 1.149 196 G CA 0.126 45.181 45.100 -0.075 0.000 0.785 196 G HN 0.129 nan 8.290 nan 0.000 0.536 197 I N 0.957 121.466 120.570 -0.103 0.000 2.378 197 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 197 I C -0.012 176.078 176.117 -0.045 0.000 0.992 197 I CA -1.768 59.488 61.300 -0.073 0.000 1.154 197 I CB 1.094 39.039 38.000 -0.091 0.000 1.315 197 I HN -0.265 nan 8.210 nan 0.000 0.448 198 S N 3.423 119.112 115.700 -0.018 0.000 2.584 198 S HA 0.563 5.032 4.470 -0.000 0.000 0.273 198 S C 1.101 175.716 174.600 0.025 0.000 1.311 198 S CA 0.454 58.656 58.200 0.002 0.000 1.034 198 S CB 1.111 64.313 63.200 0.004 0.000 0.939 198 S HN 1.140 nan 8.310 nan 0.000 0.513 199 G N 2.268 111.092 108.800 0.040 0.000 2.176 199 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 199 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 199 G C -0.169 174.793 174.900 0.103 0.000 0.979 199 G CA 0.289 45.424 45.100 0.059 0.000 0.641 199 G HN 0.768 nan 8.290 nan 0.000 0.530 200 D N 0.322 120.795 120.400 0.121 0.000 2.549 200 D HA 0.804 5.444 4.640 -0.000 0.000 0.270 200 D C 0.531 176.939 176.300 0.179 0.000 1.181 200 D CA 0.171 54.298 54.000 0.212 0.000 1.070 200 D CB 1.287 42.209 40.800 0.204 0.000 1.154 200 D HN 1.019 nan 8.370 nan 0.000 0.602 201 S N -1.779 113.951 115.700 0.050 0.000 2.727 201 S HA 0.286 4.756 4.470 -0.000 0.000 0.278 201 S C 0.333 174.487 174.600 -0.742 0.000 1.186 201 S CA -0.715 57.399 58.200 -0.144 0.000 0.836 201 S CB 0.863 64.033 63.200 -0.049 0.000 1.186 201 S HN 0.377 nan 8.310 nan 0.000 0.499 202 L N 0.496 121.218 121.223 -0.834 0.000 2.095 202 L HA 0.475 4.815 4.340 -0.000 0.000 0.204 202 L C 0.669 177.137 176.870 -0.669 0.000 1.080 202 L CA 1.392 55.635 54.840 -0.995 0.000 0.759 202 L CB -0.338 41.315 42.059 -0.676 0.000 0.914 202 L HN 0.715 nan 8.230 nan 0.000 0.439 203 R N -1.578 118.713 120.500 -0.348 0.000 2.707 203 R HA 0.460 4.800 4.340 -0.000 0.000 0.272 203 R C -1.268 175.108 176.300 0.128 0.000 1.011 203 R CA -0.496 55.583 56.100 -0.034 0.000 0.893 203 R CB 1.854 32.172 30.300 0.030 0.000 1.233 203 R HN -0.019 nan 8.270 nan 0.000 0.464 204 S N 1.498 117.357 115.700 0.266 0.000 2.478 204 S HA 0.320 4.790 4.470 -0.000 0.000 0.312 204 S C 0.709 175.348 174.600 0.065 0.000 1.094 204 S CA -0.611 57.695 58.200 0.177 0.000 1.081 204 S CB 1.119 64.392 63.200 0.123 0.000 1.007 204 S HN 0.648 nan 8.310 nan 0.000 0.475 205 M N 3.090 122.726 119.600 0.060 0.000 2.287 205 M HA -0.002 4.478 4.480 -0.000 0.000 0.266 205 M C 2.334 178.484 176.300 -0.252 0.000 1.079 205 M CA 1.041 56.355 55.300 0.023 0.000 1.146 205 M CB -0.409 32.331 32.600 0.232 0.000 1.374 205 M HN 0.793 nan 8.290 nan 0.000 0.435 206 S N -0.562 114.846 115.700 -0.486 0.000 2.402 206 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 206 S C 0.646 174.856 174.600 -0.650 0.000 1.021 206 S CA 1.193 58.681 58.200 -1.187 0.000 0.974 206 S CB -0.111 62.468 63.200 -1.035 0.000 0.800 206 S HN 0.415 nan 8.310 nan 0.000 0.484 207 D N 0.878 121.079 120.400 -0.332 0.000 2.472 207 D HA 0.395 5.035 4.640 -0.000 0.000 0.248 207 D C -2.510 173.716 176.300 -0.123 0.000 1.271 207 D CA -2.013 51.863 54.000 -0.206 0.000 0.888 207 D CB 1.463 42.148 40.800 -0.193 0.000 1.337 207 D HN -0.073 nan 8.370 nan 0.000 0.526 208 P HA -0.063 nan 4.420 nan 0.000 0.218 208 P C 1.145 178.453 177.300 0.013 0.000 1.148 208 P CA 0.838 63.948 63.100 0.018 0.000 0.822 208 P CB 0.278 32.007 31.700 0.048 0.000 0.784 209 A N -0.149 122.667 122.820 -0.005 0.000 2.168 209 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 209 A C 2.220 179.749 177.584 -0.091 0.000 1.152 209 A CA 1.055 53.090 52.037 -0.002 0.000 0.716 209 A CB -1.115 17.905 19.000 0.034 0.000 0.794 209 A HN 0.123 nan 8.150 nan 0.000 0.465 210 K N -1.044 119.221 120.400 -0.225 0.000 2.160 210 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 210 K C 0.428 176.686 176.600 -0.570 0.000 1.047 210 K CA 1.745 57.763 56.287 -0.448 0.000 0.930 210 K CB -0.227 31.892 32.500 -0.635 0.000 0.720 210 K HN 0.680 nan 8.250 nan 0.000 0.450 211 Y N -1.168 119.134 120.300 0.003 0.000 2.660 211 Y HA 0.260 4.810 4.550 0.000 0.000 0.254 211 Y C 0.978 176.882 175.900 0.008 0.000 1.176 211 Y CA -0.193 57.909 58.100 0.003 0.000 1.195 211 Y CB 1.425 39.878 38.460 -0.011 0.000 1.190 211 Y HN 0.237 nan 8.280 nan 0.000 0.535 212 G N 0.243 109.094 108.800 0.084 0.000 2.143 212 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 212 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 212 G C -0.383 174.564 174.900 0.079 0.000 0.981 212 G CA -0.002 45.141 45.100 0.071 0.000 0.665 212 G HN 0.283 nan 8.290 nan 0.000 0.528 213 D N 1.307 121.765 120.400 0.097 0.000 2.283 213 D HA 0.464 5.104 4.640 -0.000 0.000 0.248 213 D C -1.888 174.479 176.300 0.112 0.000 1.072 213 D CA -1.235 52.825 54.000 0.100 0.000 0.929 213 D CB 1.360 42.229 40.800 0.114 0.000 1.182 213 D HN 0.153 nan 8.370 nan 0.000 0.433 214 P HA 0.075 nan 4.420 nan 0.000 0.271 214 P C -0.117 177.295 177.300 0.185 0.000 1.216 214 P CA -0.125 63.072 63.100 0.162 0.000 0.776 214 P CB 0.774 32.573 31.700 0.166 0.000 0.881 215 D N -0.411 120.145 120.400 0.261 0.000 2.513 215 D HA 0.089 4.729 4.640 -0.000 0.000 0.222 215 D C -0.025 176.569 176.300 0.490 0.000 1.210 215 D CA 0.097 54.294 54.000 0.328 0.000 0.825 215 D CB -0.223 40.771 40.800 0.324 0.000 1.037 215 D HN 0.392 nan 8.370 nan 0.000 0.506 216 H N -0.744 118.475 119.070 0.247 0.000 3.079 216 H HA 0.080 4.636 4.556 -0.000 0.000 0.356 216 H C -0.868 174.565 175.328 0.176 0.000 1.221 216 H CA -0.561 55.575 56.048 0.148 0.000 1.185 216 H CB 1.272 30.918 29.762 -0.192 0.000 1.882 216 H HN -0.176 nan 8.280 nan 0.000 0.543 217 Y N 3.000 123.158 120.300 -0.238 0.000 2.274 217 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 217 Y C 2.466 178.438 175.900 0.121 0.000 1.145 217 Y CA 2.447 60.558 58.100 0.019 0.000 1.203 217 Y CB 0.149 38.602 38.460 -0.013 0.000 0.984 217 Y HN 0.587 nan 8.280 nan 0.000 0.533 218 S N -0.679 115.226 115.700 0.341 0.000 2.474 218 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 218 S C 1.429 176.051 174.600 0.037 0.000 0.997 218 S CA 1.039 59.330 58.200 0.150 0.000 0.949 218 S CB -0.375 62.920 63.200 0.158 0.000 0.766 218 S HN 0.507 nan 8.310 nan 0.000 0.517 219 K N 0.883 121.332 120.400 0.082 0.000 2.410 219 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 219 K C 0.596 177.224 176.600 0.047 0.000 1.023 219 K CA -0.369 55.959 56.287 0.067 0.000 1.149 219 K CB 0.222 32.795 32.500 0.120 0.000 0.859 219 K HN 0.342 nan 8.250 nan 0.000 0.514 220 R N 1.277 121.745 120.500 -0.052 0.000 2.679 220 R HA -0.058 4.282 4.340 -0.000 0.000 0.268 220 R C -0.753 175.550 176.300 0.005 0.000 1.044 220 R CA -0.076 55.985 56.100 -0.064 0.000 1.105 220 R CB 0.261 30.338 30.300 -0.373 0.000 0.989 220 R HN -0.010 nan 8.270 nan 0.000 0.447 221 Y N 3.060 123.329 120.300 -0.051 0.000 2.335 221 Y HA 0.077 4.627 4.550 -0.000 0.000 0.331 221 Y C 0.677 176.539 175.900 -0.064 0.000 1.094 221 Y CA 0.382 58.461 58.100 -0.036 0.000 1.253 221 Y CB 1.320 39.780 38.460 -0.000 0.000 1.203 221 Y HN 0.740 nan 8.280 nan 0.000 0.508 222 T N 1.222 115.348 114.554 -0.715 0.000 3.040 222 T HA 0.361 4.711 4.350 -0.000 0.000 0.266 222 T C 0.937 175.268 174.700 -0.617 0.000 1.005 222 T CA 0.157 61.943 62.100 -0.523 0.000 0.906 222 T CB -0.269 68.416 68.868 -0.304 0.000 1.082 222 T HN 0.736 nan 8.240 nan 0.000 0.531 223 G N 0.767 108.851 108.800 -1.193 0.000 2.486 223 G HA2 0.369 4.329 3.960 -0.000 0.000 0.272 223 G HA3 0.369 4.329 3.960 -0.000 0.000 0.272 223 G C 0.599 175.340 174.900 -0.266 0.000 1.426 223 G CA 0.277 44.967 45.100 -0.684 0.000 1.058 223 G HN 0.217 nan 8.290 nan 0.000 0.531 224 T N -0.256 114.316 114.554 0.030 0.000 2.978 224 T HA 0.127 4.477 4.350 -0.000 0.000 0.248 224 T C 1.154 175.957 174.700 0.171 0.000 1.018 224 T CA 0.276 62.431 62.100 0.092 0.000 1.026 224 T CB -0.020 68.873 68.868 0.042 0.000 1.032 224 T HN 0.659 nan 8.240 nan 0.000 0.485 225 Q N 1.405 121.361 119.800 0.261 0.000 2.535 225 Q HA 0.289 4.629 4.340 -0.000 0.000 0.228 225 Q C -0.112 175.983 176.000 0.158 0.000 1.062 225 Q CA -0.141 55.762 55.803 0.166 0.000 0.967 225 Q CB -0.007 28.793 28.738 0.104 0.000 1.273 225 Q HN 0.070 nan 8.270 nan 0.000 0.554 226 D N 0.137 120.592 120.400 0.093 0.000 2.708 226 D HA -0.261 4.379 4.640 -0.000 0.000 0.236 226 D C -1.078 175.269 176.300 0.079 0.000 1.146 226 D CA 1.293 55.352 54.000 0.098 0.000 0.662 226 D CB -1.826 39.026 40.800 0.087 0.000 1.059 226 D HN 0.920 nan 8.370 nan 0.000 0.428 227 N N -1.099 117.642 118.700 0.068 0.000 2.721 227 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 227 N C 0.848 176.372 175.510 0.022 0.000 1.072 227 N CA 1.542 54.607 53.050 0.025 0.000 0.710 227 N CB -1.177 37.279 38.487 -0.052 0.000 0.993 227 N HN 0.968 nan 8.380 nan 0.000 0.547 228 G N -1.825 107.035 108.800 0.100 0.000 2.142 228 G HA2 0.123 4.083 3.960 -0.000 0.000 0.225 228 G HA3 0.123 4.083 3.960 -0.000 0.000 0.225 228 G C 0.791 175.820 174.900 0.214 0.000 1.015 228 G CA 0.485 45.656 45.100 0.118 0.000 0.716 228 G HN 1.543 nan 8.290 nan 0.000 0.508 229 G N -2.042 106.907 108.800 0.248 0.000 2.182 229 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.248 229 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.248 229 G C 1.846 176.805 174.900 0.098 0.000 1.042 229 G CA 1.546 46.771 45.100 0.208 0.000 0.775 229 G HN 2.219 nan 8.290 nan 0.000 0.501 230 V N -2.606 117.293 119.914 -0.025 0.000 2.469 230 V HA -0.155 3.965 4.120 -0.000 0.000 0.251 230 V C 2.051 178.047 176.094 -0.163 0.000 1.064 230 V CA 2.713 64.908 62.300 -0.175 0.000 1.066 230 V CB -0.608 30.902 31.823 -0.522 0.000 0.667 230 V HN 0.558 nan 8.190 nan 0.000 0.461 231 H N -0.633 118.455 119.070 0.029 0.000 2.548 231 H HA 0.399 4.955 4.556 -0.000 0.000 0.265 231 H C 1.762 177.124 175.328 0.058 0.000 0.969 231 H CA 1.236 57.325 56.048 0.069 0.000 1.155 231 H CB 0.054 29.856 29.762 0.067 0.000 1.394 231 H HN 0.467 nan 8.280 nan 0.000 0.570 232 I N -0.312 120.338 120.570 0.134 0.000 2.900 232 I HA -0.081 4.089 4.170 -0.000 0.000 0.251 232 I C 1.370 177.574 176.117 0.145 0.000 1.102 232 I CA 0.225 61.583 61.300 0.096 0.000 1.457 232 I CB 0.073 38.069 38.000 -0.008 0.000 1.285 232 I HN 0.097 nan 8.210 nan 0.000 0.459 233 N N 1.209 120.023 118.700 0.191 0.000 2.520 233 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 233 N C 1.858 177.552 175.510 0.306 0.000 1.068 233 N CA 1.304 54.526 53.050 0.285 0.000 0.911 233 N CB -0.257 38.433 38.487 0.340 0.000 0.961 233 N HN 0.374 nan 8.380 nan 0.000 0.446 234 S N -0.519 115.299 115.700 0.196 0.000 2.442 234 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 234 S C 2.122 176.773 174.600 0.085 0.000 1.007 234 S CA 0.928 59.205 58.200 0.127 0.000 0.965 234 S CB -0.789 62.478 63.200 0.112 0.000 0.773 234 S HN 0.318 nan 8.310 nan 0.000 0.504 235 G N 2.144 111.011 108.800 0.111 0.000 2.450 235 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 235 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 235 G C 1.320 176.252 174.900 0.054 0.000 1.130 235 G CA 0.999 46.149 45.100 0.084 0.000 0.760 235 G HN 0.596 nan 8.290 nan 0.000 0.557 236 I N 0.716 121.338 120.570 0.087 0.000 2.252 236 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 236 I C 2.453 178.507 176.117 -0.106 0.000 1.102 236 I CA 0.581 61.920 61.300 0.065 0.000 1.385 236 I CB -0.130 38.011 38.000 0.235 0.000 1.064 236 I HN 0.072 nan 8.210 nan 0.000 0.414 237 I N 0.696 121.141 120.570 -0.208 0.000 2.286 237 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 237 I C 2.184 178.187 176.117 -0.191 0.000 1.104 237 I CA 1.371 62.521 61.300 -0.250 0.000 1.397 237 I CB -1.721 36.132 38.000 -0.244 0.000 1.072 237 I HN 0.280 nan 8.210 nan 0.000 0.417 238 N N 1.503 120.136 118.700 -0.112 0.000 2.069 238 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 238 N C 1.837 177.298 175.510 -0.082 0.000 1.031 238 N CA 1.354 54.359 53.050 -0.074 0.000 0.852 238 N CB -0.366 38.121 38.487 0.001 0.000 1.018 238 N HN 0.258 nan 8.380 nan 0.000 0.423 239 K N 1.152 121.493 120.400 -0.099 0.000 2.026 239 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 239 K C 1.815 178.314 176.600 -0.168 0.000 1.048 239 K CA 1.460 57.667 56.287 -0.133 0.000 0.929 239 K CB -0.719 31.688 32.500 -0.155 0.000 0.713 239 K HN 0.124 nan 8.250 nan 0.000 0.439 240 A N 0.490 123.160 122.820 -0.249 0.000 1.908 240 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 240 A C 2.388 179.778 177.584 -0.322 0.000 1.181 240 A CA 2.289 54.099 52.037 -0.377 0.000 0.627 240 A CB -1.149 17.402 19.000 -0.749 0.000 0.818 240 A HN 0.454 nan 8.150 nan 0.000 0.445 241 A N -1.672 120.965 122.820 -0.305 0.000 1.898 241 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 241 A C 2.140 179.567 177.584 -0.263 0.000 1.181 241 A CA 1.565 53.401 52.037 -0.335 0.000 0.620 241 A CB -0.813 17.869 19.000 -0.529 0.000 0.819 241 A HN 0.776 nan 8.150 nan 0.000 0.442 242 Y N 0.406 120.481 120.300 -0.374 0.000 2.181 242 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 242 Y C 1.940 177.516 175.900 -0.541 0.000 1.146 242 Y CA 1.913 59.616 58.100 -0.661 0.000 1.164 242 Y CB -0.231 37.881 38.460 -0.579 0.000 0.982 242 Y HN 0.219 nan 8.280 nan 0.000 0.515 243 L N -0.217 120.749 121.223 -0.428 0.000 2.017 243 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 243 L C 2.430 179.089 176.870 -0.353 0.000 1.073 243 L CA 1.591 56.193 54.840 -0.396 0.000 0.745 243 L CB -0.583 41.355 42.059 -0.203 0.000 0.894 243 L HN 0.295 nan 8.230 nan 0.000 0.432 244 I N -0.919 119.503 120.570 -0.246 0.000 2.151 244 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 244 I C 2.840 178.843 176.117 -0.190 0.000 1.080 244 I CA 1.690 62.905 61.300 -0.143 0.000 1.339 244 I CB -0.403 37.588 38.000 -0.015 0.000 1.039 244 I HN 0.265 nan 8.210 nan 0.000 0.409 245 S N -0.055 115.476 115.700 -0.282 0.000 2.338 245 S HA -0.165 4.305 4.470 -0.000 0.000 0.218 245 S C 1.971 176.360 174.600 -0.352 0.000 1.032 245 S CA 1.237 59.281 58.200 -0.260 0.000 0.999 245 S CB 0.017 63.141 63.200 -0.127 0.000 0.905 245 S HN 0.376 nan 8.310 nan 0.000 0.439 246 Q N 0.188 119.610 119.800 -0.630 0.000 2.392 246 Q HA 0.340 4.680 4.340 -0.000 0.000 0.219 246 Q C 1.238 176.971 176.000 -0.446 0.000 0.895 246 Q CA 0.679 56.116 55.803 -0.610 0.000 0.929 246 Q CB 0.086 28.156 28.738 -1.113 0.000 1.077 246 Q HN 0.655 nan 8.270 nan 0.000 0.532 247 G N -0.148 108.403 108.800 -0.415 0.000 2.795 247 G HA2 0.201 4.161 3.960 -0.000 0.000 0.664 247 G HA3 0.201 4.161 3.960 -0.000 0.000 0.664 247 G C 0.010 174.777 174.900 -0.222 0.000 1.381 247 G CA -0.088 44.863 45.100 -0.249 0.000 0.853 247 G HN 0.746 nan 8.290 nan 0.000 0.545 248 G N -2.289 106.443 108.800 -0.113 0.000 2.359 248 G HA2 0.593 4.553 3.960 -0.000 0.000 0.314 248 G HA3 0.593 4.553 3.960 -0.000 0.000 0.314 248 G C -0.657 174.243 174.900 -0.001 0.000 1.364 248 G CA 0.491 45.561 45.100 -0.049 0.000 0.978 248 G HN 1.757 nan 8.290 nan 0.000 0.615 249 T N 0.662 115.235 114.554 0.030 0.000 2.756 249 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 249 T C -0.791 173.982 174.700 0.122 0.000 0.985 249 T CA -0.099 62.035 62.100 0.058 0.000 0.955 249 T CB 1.029 69.912 68.868 0.025 0.000 0.930 249 T HN 0.781 nan 8.240 nan 0.000 0.451 250 H N 1.990 121.077 119.070 0.027 0.000 2.658 250 H HA 0.339 4.895 4.556 -0.000 0.000 0.337 250 H C -0.666 174.746 175.328 0.139 0.000 1.009 250 H CA -1.116 54.953 56.048 0.035 0.000 1.231 250 H CB 0.221 30.040 29.762 0.095 0.000 1.508 250 H HN 0.701 nan 8.280 nan 0.000 0.517 251 Y N 3.043 123.169 120.300 -0.290 0.000 3.491 251 Y HA -0.274 4.276 4.550 -0.000 0.000 0.215 251 Y C 1.686 177.541 175.900 -0.076 0.000 1.219 251 Y CA 1.492 59.463 58.100 -0.214 0.000 1.485 251 Y CB -1.543 36.759 38.460 -0.264 0.000 1.450 251 Y HN 1.098 nan 8.280 nan 0.000 0.603 252 G N -2.125 106.699 108.800 0.040 0.000 2.212 252 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.266 252 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.266 252 G C -0.024 174.913 174.900 0.062 0.000 0.978 252 G CA 0.030 45.157 45.100 0.045 0.000 0.632 252 G HN 0.641 nan 8.290 nan 0.000 0.537 253 V N 1.796 121.767 119.914 0.096 0.000 2.383 253 V HA 0.591 4.711 4.120 -0.000 0.000 0.275 253 V C 0.562 176.705 176.094 0.081 0.000 1.036 253 V CA -0.116 62.240 62.300 0.093 0.000 0.889 253 V CB 1.612 33.508 31.823 0.120 0.000 0.985 253 V HN 0.311 nan 8.190 nan 0.000 0.459 254 S N 4.134 119.864 115.700 0.050 0.000 2.499 254 S HA 0.616 5.086 4.470 -0.000 0.000 0.279 254 S C -0.252 174.358 174.600 0.016 0.000 1.219 254 S CA -0.504 57.713 58.200 0.028 0.000 1.062 254 S CB 1.442 64.651 63.200 0.014 0.000 0.978 254 S HN 0.499 nan 8.310 nan 0.000 0.489 255 V N 3.677 123.588 119.914 -0.005 0.000 2.487 255 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 255 V C -0.175 175.886 176.094 -0.054 0.000 1.028 255 V CA -0.885 61.399 62.300 -0.027 0.000 0.860 255 V CB 1.727 33.522 31.823 -0.046 0.000 0.991 255 V HN 0.632 nan 8.190 nan 0.000 0.427 256 V N 3.698 123.581 119.914 -0.051 0.000 2.461 256 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 256 V C 1.142 177.179 176.094 -0.095 0.000 1.047 256 V CA 0.005 62.265 62.300 -0.066 0.000 0.955 256 V CB 1.334 33.126 31.823 -0.051 0.000 0.988 256 V HN 1.030 nan 8.190 nan 0.000 0.471 257 G N 3.927 112.653 108.800 -0.124 0.000 2.442 257 G HA2 0.389 4.349 3.960 -0.000 0.000 0.249 257 G HA3 0.389 4.349 3.960 -0.000 0.000 0.249 257 G C 0.626 175.452 174.900 -0.123 0.000 1.263 257 G CA -0.298 44.709 45.100 -0.155 0.000 0.846 257 G HN 0.984 nan 8.290 nan 0.000 0.555 258 I N -0.218 120.280 120.570 -0.119 0.000 4.082 258 I HA 0.536 4.706 4.170 -0.000 0.000 0.337 258 I C 0.836 176.894 176.117 -0.098 0.000 1.352 258 I CA 0.088 61.320 61.300 -0.114 0.000 1.097 258 I CB -0.159 37.760 38.000 -0.135 0.000 1.048 258 I HN 0.911 nan 8.210 nan 0.000 0.393 259 G N 3.017 111.760 108.800 -0.094 0.000 2.662 259 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 259 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 259 G C 0.479 175.359 174.900 -0.032 0.000 1.271 259 G CA -0.122 44.937 45.100 -0.069 0.000 0.816 259 G HN 0.611 nan 8.290 nan 0.000 0.608 260 R N -0.020 120.460 120.500 -0.033 0.000 2.115 260 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 260 R C 1.523 177.840 176.300 0.029 0.000 1.100 260 R CA 1.952 58.042 56.100 -0.016 0.000 0.980 260 R CB -0.240 29.991 30.300 -0.114 0.000 0.875 260 R HN 0.438 nan 8.270 nan 0.000 0.445 261 D N 1.047 121.465 120.400 0.032 0.000 2.097 261 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 261 D C 1.656 178.035 176.300 0.133 0.000 0.984 261 D CA 1.435 55.481 54.000 0.078 0.000 0.826 261 D CB 0.102 40.933 40.800 0.051 0.000 0.973 261 D HN 0.288 nan 8.370 nan 0.000 0.460 262 K N -0.076 120.388 120.400 0.106 0.000 2.097 262 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 262 K C 2.012 178.747 176.600 0.225 0.000 1.050 262 K CA 0.467 56.851 56.287 0.162 0.000 0.938 262 K CB -0.184 32.306 32.500 -0.016 0.000 0.718 262 K HN 0.079 nan 8.250 nan 0.000 0.442 263 L N 1.193 122.515 121.223 0.166 0.000 1.989 263 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 263 L C 2.165 179.220 176.870 0.308 0.000 1.071 263 L CA 2.285 57.257 54.840 0.220 0.000 0.749 263 L CB -1.093 41.022 42.059 0.093 0.000 0.890 263 L HN 0.198 nan 8.230 nan 0.000 0.431 264 G N -0.952 108.004 108.800 0.260 0.000 2.446 264 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 264 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 264 G C 1.738 177.008 174.900 0.616 0.000 1.168 264 G CA 1.056 46.415 45.100 0.432 0.000 0.771 264 G HN 0.411 nan 8.290 nan 0.000 0.551 265 K N -0.255 120.425 120.400 0.467 0.000 2.057 265 K HA 0.110 4.430 4.320 -0.000 0.000 0.206 265 K C 2.455 179.298 176.600 0.405 0.000 1.050 265 K CA 0.770 57.321 56.287 0.439 0.000 0.935 265 K CB -0.208 32.493 32.500 0.336 0.000 0.715 265 K HN 0.362 nan 8.250 nan 0.000 0.439 266 I N -0.388 120.413 120.570 0.385 0.000 2.252 266 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 266 I C 1.679 177.927 176.117 0.218 0.000 1.102 266 I CA 1.134 62.603 61.300 0.283 0.000 1.385 266 I CB -0.161 38.004 38.000 0.274 0.000 1.064 266 I HN 0.081 nan 8.210 nan 0.000 0.414 267 F N -0.277 119.839 119.950 0.277 0.000 2.134 267 F HA -0.287 4.240 4.527 -0.000 0.000 0.299 267 F C 2.506 178.530 175.800 0.373 0.000 1.097 267 F CA 1.806 59.979 58.000 0.288 0.000 1.264 267 F CB -0.588 38.504 39.000 0.153 0.000 1.001 267 F HN 0.022 nan 8.300 nan 0.000 0.479 268 Y N 0.730 121.307 120.300 0.462 0.000 2.181 268 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 268 Y C 2.712 178.655 175.900 0.071 0.000 1.146 268 Y CA 1.808 60.003 58.100 0.158 0.000 1.164 268 Y CB -0.349 38.030 38.460 -0.135 0.000 0.982 268 Y HN -0.102 nan 8.280 nan 0.000 0.515 269 R N 0.247 120.852 120.500 0.174 0.000 2.081 269 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 269 R C 2.352 178.639 176.300 -0.022 0.000 1.131 269 R CA 1.311 57.434 56.100 0.040 0.000 0.960 269 R CB -0.572 29.808 30.300 0.134 0.000 0.856 269 R HN 0.418 nan 8.270 nan 0.000 0.436 270 A N 1.220 124.074 122.820 0.056 0.000 1.883 270 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 270 A C 2.059 179.644 177.584 0.002 0.000 1.186 270 A CA 1.466 53.549 52.037 0.077 0.000 0.624 270 A CB -0.730 18.216 19.000 -0.090 0.000 0.822 270 A HN 0.410 nan 8.150 nan 0.000 0.444 271 L N 0.415 121.614 121.223 -0.039 0.000 2.012 271 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 271 L C 2.644 179.395 176.870 -0.198 0.000 1.073 271 L CA 3.107 57.898 54.840 -0.081 0.000 0.748 271 L CB -0.841 41.174 42.059 -0.074 0.000 0.891 271 L HN 0.560 nan 8.230 nan 0.000 0.431 272 T N -4.687 109.652 114.554 -0.358 0.000 3.054 272 T HA -0.002 4.348 4.350 -0.000 0.000 0.259 272 T C 1.635 176.163 174.700 -0.286 0.000 1.092 272 T CA 0.608 62.489 62.100 -0.366 0.000 1.121 272 T CB -0.016 68.523 68.868 -0.549 0.000 0.912 272 T HN 0.394 nan 8.240 nan 0.000 0.489 273 Q N -0.900 118.689 119.800 -0.351 0.000 2.369 273 Q HA 0.251 4.591 4.340 -0.000 0.000 0.254 273 Q C 0.887 176.556 176.000 -0.551 0.000 0.858 273 Q CA 0.577 56.060 55.803 -0.533 0.000 0.961 273 Q CB 0.429 28.567 28.738 -0.999 0.000 1.119 273 Q HN 0.644 nan 8.270 nan 0.000 0.538 274 Y N -0.221 120.034 120.300 -0.074 0.000 2.589 274 Y HA 0.285 4.835 4.550 -0.000 0.000 0.271 274 Y C 0.995 176.864 175.900 -0.053 0.000 1.107 274 Y CA -0.329 57.733 58.100 -0.063 0.000 1.273 274 Y CB 0.665 39.080 38.460 -0.074 0.000 1.266 274 Y HN -0.130 nan 8.280 nan 0.000 0.504 275 L N 1.294 122.569 121.223 0.087 0.000 2.436 275 L HA 0.337 4.676 4.340 -0.000 0.000 0.265 275 L C 0.679 177.568 176.870 0.032 0.000 1.168 275 L CA -0.156 54.717 54.840 0.055 0.000 0.815 275 L CB 0.899 42.987 42.059 0.050 0.000 1.109 275 L HN 0.163 nan 8.230 nan 0.000 0.462 276 T N -1.953 112.624 114.554 0.038 0.000 2.888 276 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 276 T C -2.252 172.471 174.700 0.038 0.000 1.063 276 T CA -1.877 60.240 62.100 0.028 0.000 1.010 276 T CB 1.898 70.781 68.868 0.026 0.000 1.214 276 T HN 0.231 nan 8.240 nan 0.000 0.533 277 P HA 0.034 nan 4.420 nan 0.000 0.219 277 P C 0.993 178.326 177.300 0.055 0.000 1.146 277 P CA 1.033 64.158 63.100 0.043 0.000 0.808 277 P CB 0.008 31.726 31.700 0.031 0.000 0.779 278 T N -1.361 113.221 114.554 0.047 0.000 3.176 278 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 278 T C 0.506 175.238 174.700 0.053 0.000 1.021 278 T CA -0.050 62.078 62.100 0.047 0.000 0.905 278 T CB -0.366 68.521 68.868 0.032 0.000 1.057 278 T HN -0.024 nan 8.240 nan 0.000 0.558 279 S N 3.550 119.290 115.700 0.065 0.000 2.560 279 S HA 0.143 4.613 4.470 -0.000 0.000 0.284 279 S C 0.645 175.310 174.600 0.108 0.000 1.327 279 S CA -0.351 57.894 58.200 0.074 0.000 1.055 279 S CB 0.242 63.492 63.200 0.082 0.000 0.868 279 S HN 0.725 nan 8.310 nan 0.000 0.506 280 N N 0.873 119.636 118.700 0.106 0.000 2.741 280 N HA 0.353 5.093 4.740 -0.000 0.000 0.310 280 N C 0.018 175.693 175.510 0.274 0.000 1.295 280 N CA -0.850 52.291 53.050 0.151 0.000 0.893 280 N CB 0.166 38.686 38.487 0.056 0.000 1.247 280 N HN 0.279 nan 8.380 nan 0.000 0.596 281 F N 0.543 120.527 119.950 0.056 0.000 2.126 281 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 281 F C 3.034 178.798 175.800 -0.061 0.000 1.096 281 F CA 1.008 59.035 58.000 0.045 0.000 1.255 281 F CB -1.309 37.731 39.000 0.066 0.000 0.997 281 F HN 0.618 nan 8.300 nan 0.000 0.479 282 S N -0.399 115.349 115.700 0.080 0.000 2.402 282 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 282 S C 1.833 176.377 174.600 -0.093 0.000 1.021 282 S CA 1.117 59.283 58.200 -0.057 0.000 0.974 282 S CB -0.287 62.867 63.200 -0.078 0.000 0.800 282 S HN 0.513 nan 8.310 nan 0.000 0.484 283 Q N -0.026 119.755 119.800 -0.032 0.000 2.230 283 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 283 Q C 2.104 178.049 176.000 -0.092 0.000 0.963 283 Q CA 1.165 56.934 55.803 -0.057 0.000 0.866 283 Q CB -0.276 28.457 28.738 -0.010 0.000 0.931 283 Q HN 0.543 nan 8.270 nan 0.000 0.452 284 L N 0.899 122.088 121.223 -0.056 0.000 2.093 284 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 284 L C 2.276 178.936 176.870 -0.351 0.000 1.085 284 L CA 1.693 56.478 54.840 -0.092 0.000 0.755 284 L CB -0.356 41.740 42.059 0.061 0.000 0.904 284 L HN 0.044 nan 8.230 nan 0.000 0.435 285 R N -0.285 119.883 120.500 -0.554 0.000 2.070 285 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 285 R C 2.175 178.125 176.300 -0.583 0.000 1.137 285 R CA 1.565 57.048 56.100 -1.029 0.000 0.945 285 R CB -0.519 29.235 30.300 -0.910 0.000 0.845 285 R HN 0.478 nan 8.270 nan 0.000 0.430 286 A N 0.702 123.303 122.820 -0.364 0.000 1.940 286 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 286 A C 2.351 179.744 177.584 -0.317 0.000 1.176 286 A CA 1.805 53.670 52.037 -0.286 0.000 0.631 286 A CB -0.736 18.136 19.000 -0.213 0.000 0.814 286 A HN 0.593 nan 8.150 nan 0.000 0.446 287 A N -0.234 122.410 122.820 -0.294 0.000 1.873 287 A HA 0.221 4.541 4.320 -0.000 0.000 0.215 287 A C 2.525 179.944 177.584 -0.275 0.000 1.186 287 A CA 1.964 53.833 52.037 -0.281 0.000 0.616 287 A CB -1.058 17.886 19.000 -0.092 0.000 0.823 287 A HN 1.049 nan 8.150 nan 0.000 0.442 288 A N -0.526 122.111 122.820 -0.305 0.000 1.902 288 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 288 A C 2.232 179.719 177.584 -0.162 0.000 1.181 288 A CA 1.806 53.675 52.037 -0.280 0.000 0.623 288 A CB -0.945 17.855 19.000 -0.333 0.000 0.818 288 A HN 0.376 nan 8.150 nan 0.000 0.443 289 V N -0.139 119.659 119.914 -0.194 0.000 2.295 289 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 289 V C 2.764 178.779 176.094 -0.132 0.000 1.049 289 V CA 2.422 64.645 62.300 -0.129 0.000 1.024 289 V CB -0.772 30.962 31.823 -0.148 0.000 0.648 289 V HN 0.733 nan 8.190 nan 0.000 0.447 290 Q N 0.372 120.027 119.800 -0.242 0.000 2.124 290 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 290 Q C 2.281 178.175 176.000 -0.176 0.000 0.977 290 Q CA 2.300 57.918 55.803 -0.307 0.000 0.850 290 Q CB -0.400 27.975 28.738 -0.606 0.000 0.901 290 Q HN 0.632 nan 8.270 nan 0.000 0.429 291 S N 0.149 115.794 115.700 -0.092 0.000 2.348 291 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 291 S C 1.971 176.609 174.600 0.062 0.000 1.033 291 S CA 1.080 59.340 58.200 0.100 0.000 1.010 291 S CB -0.711 62.565 63.200 0.126 0.000 0.891 291 S HN 0.613 nan 8.310 nan 0.000 0.442 292 A N 1.199 124.067 122.820 0.080 0.000 1.933 292 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 292 A C 2.314 179.980 177.584 0.135 0.000 1.175 292 A CA 1.987 54.143 52.037 0.199 0.000 0.628 292 A CB -1.271 17.852 19.000 0.205 0.000 0.814 292 A HN 0.467 nan 8.150 nan 0.000 0.444 293 T N 0.176 114.757 114.554 0.044 0.000 2.746 293 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 293 T C 1.519 176.216 174.700 -0.004 0.000 1.039 293 T CA 1.576 63.688 62.100 0.020 0.000 1.142 293 T CB -0.406 68.450 68.868 -0.021 0.000 0.866 293 T HN 0.469 nan 8.240 nan 0.000 0.444 294 D N 0.992 121.385 120.400 -0.013 0.000 2.117 294 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 294 D C 2.076 178.317 176.300 -0.100 0.000 0.987 294 D CA 0.890 54.879 54.000 -0.018 0.000 0.829 294 D CB -0.281 40.546 40.800 0.044 0.000 0.961 294 D HN 0.329 nan 8.370 nan 0.000 0.460 295 L N -1.375 119.719 121.223 -0.215 0.000 2.127 295 L HA -0.050 4.290 4.340 -0.000 0.000 0.203 295 L C 1.562 177.989 176.870 -0.738 0.000 1.080 295 L CA 0.834 55.346 54.840 -0.546 0.000 0.768 295 L CB -0.130 41.360 42.059 -0.949 0.000 0.924 295 L HN 0.071 nan 8.230 nan 0.000 0.444 296 Y N -0.735 119.585 120.300 0.034 0.000 2.453 296 Y HA 0.469 5.019 4.550 -0.000 0.000 0.247 296 Y C 1.000 176.910 175.900 0.017 0.000 1.124 296 Y CA -0.080 58.035 58.100 0.025 0.000 1.243 296 Y CB 0.886 39.362 38.460 0.026 0.000 1.213 296 Y HN 0.101 nan 8.280 nan 0.000 0.523 297 G N 0.763 109.622 108.800 0.098 0.000 2.785 297 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 297 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 297 G C 0.597 175.536 174.900 0.066 0.000 1.155 297 G CA -0.159 44.981 45.100 0.067 0.000 0.760 297 G HN 0.365 nan 8.290 nan 0.000 0.624 298 S N -0.516 115.206 115.700 0.036 0.000 2.440 298 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 298 S C 2.072 176.687 174.600 0.026 0.000 1.010 298 S CA 2.430 60.645 58.200 0.024 0.000 0.972 298 S CB -0.243 62.962 63.200 0.007 0.000 0.774 298 S HN 2.283 nan 8.310 nan 0.000 0.501 299 T N -0.091 114.481 114.554 0.030 0.000 3.145 299 T HA 0.330 4.680 4.350 -0.000 0.000 0.255 299 T C 0.610 175.329 174.700 0.031 0.000 1.039 299 T CA -0.009 62.106 62.100 0.025 0.000 0.928 299 T CB -0.317 68.562 68.868 0.018 0.000 1.029 299 T HN 0.489 nan 8.240 nan 0.000 0.554 300 S N 0.779 116.510 115.700 0.051 0.000 2.600 300 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 300 S C 1.268 175.880 174.600 0.019 0.000 1.325 300 S CA -0.563 57.666 58.200 0.048 0.000 1.002 300 S CB 1.402 64.664 63.200 0.104 0.000 0.921 300 S HN 0.237 nan 8.310 nan 0.000 0.554 301 Q N 0.996 120.790 119.800 -0.010 0.000 2.030 301 Q HA -0.174 4.165 4.340 -0.000 0.000 0.204 301 Q C 1.669 177.642 176.000 -0.045 0.000 0.986 301 Q CA 2.351 58.135 55.803 -0.031 0.000 0.843 301 Q CB -0.789 27.919 28.738 -0.050 0.000 0.904 301 Q HN 0.868 nan 8.270 nan 0.000 0.420 302 E N -0.634 119.508 120.200 -0.097 0.000 2.095 302 E HA -0.229 4.121 4.350 -0.000 0.000 0.212 302 E C 1.979 178.591 176.600 0.019 0.000 1.044 302 E CA 1.983 58.320 56.400 -0.105 0.000 0.857 302 E CB -0.661 28.869 29.700 -0.283 0.000 0.764 302 E HN 0.231 nan 8.360 nan 0.000 0.462 303 V N 0.645 120.595 119.914 0.060 0.000 2.343 303 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 303 V C 2.172 178.291 176.094 0.042 0.000 1.051 303 V CA 1.833 64.171 62.300 0.064 0.000 1.036 303 V CB -0.867 30.993 31.823 0.061 0.000 0.654 303 V HN 0.417 nan 8.190 nan 0.000 0.451 304 A N -0.348 122.487 122.820 0.026 0.000 1.883 304 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 304 A C 2.487 180.088 177.584 0.029 0.000 1.186 304 A CA 2.369 54.420 52.037 0.022 0.000 0.624 304 A CB -0.822 18.184 19.000 0.010 0.000 0.822 304 A HN 0.519 nan 8.150 nan 0.000 0.444 305 S N -0.373 115.337 115.700 0.016 0.000 2.370 305 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 305 S C 1.886 176.519 174.600 0.056 0.000 1.033 305 S CA 1.484 59.691 58.200 0.012 0.000 1.011 305 S CB -0.590 62.597 63.200 -0.022 0.000 0.852 305 S HN 0.361 nan 8.310 nan 0.000 0.457 306 V N 1.854 121.825 119.914 0.096 0.000 2.287 306 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 306 V C 2.319 178.565 176.094 0.253 0.000 1.053 306 V CA 1.756 64.174 62.300 0.196 0.000 1.027 306 V CB -0.580 31.352 31.823 0.181 0.000 0.646 306 V HN 0.425 nan 8.190 nan 0.000 0.447 307 K N -0.468 120.018 120.400 0.144 0.000 2.026 307 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 307 K C 2.345 179.029 176.600 0.139 0.000 1.048 307 K CA 1.789 58.152 56.287 0.126 0.000 0.929 307 K CB -0.224 32.311 32.500 0.058 0.000 0.713 307 K HN 0.499 nan 8.250 nan 0.000 0.439 308 Q N 0.136 119.994 119.800 0.096 0.000 2.020 308 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 308 Q C 2.165 178.212 176.000 0.079 0.000 0.982 308 Q CA 1.732 57.581 55.803 0.075 0.000 0.838 308 Q CB -0.270 28.494 28.738 0.043 0.000 0.899 308 Q HN 0.362 nan 8.270 nan 0.000 0.423 309 A N 0.507 123.356 122.820 0.050 0.000 1.881 309 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 309 A C 1.885 179.425 177.584 -0.074 0.000 1.215 309 A CA 1.980 53.993 52.037 -0.038 0.000 0.648 309 A CB -1.176 17.764 19.000 -0.101 0.000 0.832 309 A HN 0.396 nan 8.150 nan 0.000 0.455 310 F N 0.164 120.128 119.950 0.023 0.000 2.134 310 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 310 F C 2.244 178.046 175.800 0.002 0.000 1.097 310 F CA 1.767 59.768 58.000 0.002 0.000 1.264 310 F CB -0.387 38.603 39.000 -0.016 0.000 1.001 310 F HN 0.205 nan 8.300 nan 0.000 0.479 311 D N 0.083 120.590 120.400 0.179 0.000 2.117 311 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 311 D C 2.346 178.721 176.300 0.126 0.000 0.987 311 D CA 1.378 55.451 54.000 0.122 0.000 0.829 311 D CB -0.633 40.228 40.800 0.101 0.000 0.961 311 D HN 0.226 nan 8.370 nan 0.000 0.460 312 A N 0.571 123.473 122.820 0.138 0.000 1.978 312 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 312 A C 2.190 179.943 177.584 0.282 0.000 1.170 312 A CA 1.888 54.058 52.037 0.222 0.000 0.636 312 A CB -0.509 18.639 19.000 0.246 0.000 0.810 312 A HN 0.262 nan 8.150 nan 0.000 0.448 313 V N -4.104 115.874 119.914 0.107 0.000 3.596 313 V HA 0.554 4.674 4.120 -0.000 0.000 0.289 313 V C 1.230 177.032 176.094 -0.486 0.000 1.336 313 V CA 0.514 62.773 62.300 -0.068 0.000 1.137 313 V CB -0.862 30.945 31.823 -0.027 0.000 0.966 313 V HN 1.499 nan 8.190 nan 0.000 0.428 314 G N 0.179 108.813 108.800 -0.277 0.000 2.136 314 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 314 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 314 G C -0.009 174.826 174.900 -0.110 0.000 0.989 314 G CA 0.049 45.013 45.100 -0.227 0.000 0.682 314 G HN 0.867 nan 8.290 nan 0.000 0.522 315 V N 1.008 120.891 119.914 -0.051 0.000 2.304 315 V HA 0.579 4.699 4.120 -0.000 0.000 0.269 315 V C 0.761 176.844 176.094 -0.018 0.000 1.036 315 V CA 0.363 62.624 62.300 -0.066 0.000 0.840 315 V CB 0.523 32.445 31.823 0.165 0.000 1.036 315 V HN 0.764 nan 8.190 nan 0.000 0.466 316 K N 0.000 120.337 120.400 -0.105 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 316 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543