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 1tlx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.096 176.117 -0.034 0.000 1.063 1 I CA 0.000 61.236 61.300 -0.107 0.000 1.566 1 I CB 0.000 37.765 38.000 -0.392 0.000 1.214 2 T N 3.784 118.314 114.554 -0.040 0.000 2.744 2 T HA 0.750 5.100 4.350 -0.000 0.000 0.291 2 T C 0.125 174.813 174.700 -0.020 0.000 0.957 2 T CA -0.056 62.036 62.100 -0.012 0.000 1.002 2 T CB 1.198 70.060 68.868 -0.009 0.000 0.919 2 T HN 0.880 nan 8.240 nan 0.000 0.468 3 G N 2.085 110.888 108.800 0.004 0.000 2.578 3 G HA2 0.548 4.508 3.960 -0.000 0.000 0.302 3 G HA3 0.548 4.508 3.960 -0.000 0.000 0.302 3 G C -1.193 173.739 174.900 0.054 0.000 1.243 3 G CA -0.650 44.456 45.100 0.010 0.000 0.843 3 G HN 0.533 nan 8.290 nan 0.000 0.486 4 T N 1.266 115.883 114.554 0.104 0.000 2.794 4 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 4 T C 0.190 174.982 174.700 0.153 0.000 0.987 4 T CA -0.168 62.010 62.100 0.130 0.000 0.993 4 T CB 1.395 70.372 68.868 0.181 0.000 0.939 4 T HN 0.469 nan 8.240 nan 0.000 0.449 5 S N 2.455 118.220 115.700 0.108 0.000 2.549 5 S HA 0.492 4.962 4.470 -0.000 0.000 0.279 5 S C 0.517 175.192 174.600 0.124 0.000 1.321 5 S CA -0.367 57.894 58.200 0.102 0.000 1.054 5 S CB 0.828 64.061 63.200 0.055 0.000 0.899 5 S HN 0.810 nan 8.310 nan 0.000 0.497 6 T N 1.514 116.157 114.554 0.148 0.000 2.681 6 T HA 0.587 4.936 4.350 -0.000 0.000 0.296 6 T C -1.711 173.057 174.700 0.113 0.000 1.157 6 T CA -0.517 61.667 62.100 0.140 0.000 1.025 6 T CB 0.983 69.971 68.868 0.200 0.000 1.441 6 T HN 0.292 nan 8.240 nan 0.000 0.504 7 V N 1.603 121.566 119.914 0.081 0.000 2.531 7 V HA 0.784 4.903 4.120 -0.000 0.000 0.301 7 V C 0.769 176.885 176.094 0.037 0.000 1.034 7 V CA -0.318 62.015 62.300 0.055 0.000 0.865 7 V CB 1.178 33.023 31.823 0.036 0.000 0.995 7 V HN 1.083 nan 8.190 nan 0.000 0.424 8 G N 2.182 111.012 108.800 0.050 0.000 2.820 8 G HA2 0.752 4.711 3.960 -0.000 0.000 0.291 8 G HA3 0.752 4.711 3.960 -0.000 0.000 0.291 8 G C -1.302 173.617 174.900 0.033 0.000 1.323 8 G CA -0.735 44.401 45.100 0.061 0.000 1.055 8 G HN 0.772 nan 8.290 nan 0.000 0.520 9 V N -1.034 118.902 119.914 0.036 0.000 3.007 9 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 9 V C 0.124 176.038 176.094 -0.299 0.000 1.120 9 V CA 0.564 62.823 62.300 -0.069 0.000 0.980 9 V CB 1.789 33.629 31.823 0.028 0.000 1.033 9 V HN 1.645 nan 8.190 nan 0.000 0.429 10 G N 4.264 112.781 108.800 -0.472 0.000 2.619 10 G HA2 0.609 4.569 3.960 -0.000 0.000 0.305 10 G HA3 0.609 4.569 3.960 -0.000 0.000 0.305 10 G C -1.786 172.803 174.900 -0.519 0.000 1.330 10 G CA -0.947 43.660 45.100 -0.822 0.000 0.789 10 G HN 0.792 nan 8.290 nan 0.000 0.487 11 R N -0.747 119.546 120.500 -0.345 0.000 2.599 11 R HA 0.602 4.942 4.340 -0.000 0.000 0.295 11 R C 0.522 176.740 176.300 -0.137 0.000 0.963 11 R CA -0.219 55.823 56.100 -0.097 0.000 0.883 11 R CB 1.879 32.254 30.300 0.125 0.000 1.171 11 R HN 0.799 nan 8.270 nan 0.000 0.450 12 G N 0.532 109.239 108.800 -0.155 0.000 2.535 12 G HA2 0.156 4.115 3.960 -0.000 0.000 0.282 12 G HA3 0.156 4.115 3.960 -0.000 0.000 0.282 12 G C 0.894 175.750 174.900 -0.073 0.000 1.350 12 G CA -0.595 44.405 45.100 -0.166 0.000 1.039 12 G HN 0.390 nan 8.290 nan 0.000 0.509 13 V N -0.078 119.800 119.914 -0.059 0.000 2.392 13 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 13 V C 2.470 178.575 176.094 0.017 0.000 1.059 13 V CA 1.363 63.658 62.300 -0.008 0.000 1.051 13 V CB -0.539 31.285 31.823 0.002 0.000 0.658 13 V HN 0.447 nan 8.190 nan 0.000 0.455 14 L N 0.056 121.289 121.223 0.016 0.000 2.612 14 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 14 L C 1.706 178.586 176.870 0.016 0.000 1.140 14 L CA 0.798 55.651 54.840 0.023 0.000 0.896 14 L CB -0.403 41.673 42.059 0.028 0.000 1.065 14 L HN 0.554 nan 8.230 nan 0.000 0.447 15 G N 0.382 109.190 108.800 0.013 0.000 2.176 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 15 G C 0.026 174.937 174.900 0.018 0.000 0.979 15 G CA 0.226 45.342 45.100 0.026 0.000 0.641 15 G HN 0.534 nan 8.290 nan 0.000 0.530 16 D N 0.421 120.813 120.400 -0.012 0.000 2.345 16 D HA 0.403 5.043 4.640 -0.000 0.000 0.247 16 D C 0.210 176.477 176.300 -0.055 0.000 1.108 16 D CA -0.209 53.772 54.000 -0.032 0.000 0.894 16 D CB 1.142 41.911 40.800 -0.052 0.000 1.203 16 D HN 0.471 nan 8.370 nan 0.000 0.430 17 Q N 1.047 120.831 119.800 -0.027 0.000 2.243 17 Q HA 0.287 4.627 4.340 -0.000 0.000 0.252 17 Q C -0.606 175.323 176.000 -0.118 0.000 0.909 17 Q CA -0.735 55.058 55.803 -0.017 0.000 0.922 17 Q CB 0.909 29.707 28.738 0.100 0.000 1.215 17 Q HN 0.574 nan 8.270 nan 0.000 0.427 18 K N 2.334 122.618 120.400 -0.193 0.000 2.536 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.269 18 K C -1.168 175.331 176.600 -0.169 0.000 0.965 18 K CA -0.965 55.163 56.287 -0.264 0.000 0.860 18 K CB 1.089 33.208 32.500 -0.635 0.000 1.423 18 K HN 0.477 nan 8.250 nan 0.000 0.438 19 N N 1.659 120.318 118.700 -0.069 0.000 2.518 19 N HA 0.440 5.179 4.740 -0.000 0.000 0.283 19 N C -0.169 175.369 175.510 0.046 0.000 1.119 19 N CA -0.310 52.738 53.050 -0.003 0.000 0.983 19 N CB 0.940 39.450 38.487 0.038 0.000 1.139 19 N HN 0.565 nan 8.380 nan 0.000 0.465 20 I N -1.607 118.967 120.570 0.007 0.000 2.865 20 I HA 0.456 4.626 4.170 -0.000 0.000 0.302 20 I C -0.742 175.393 176.117 0.029 0.000 1.140 20 I CA -1.103 60.216 61.300 0.031 0.000 1.021 20 I CB 2.029 39.995 38.000 -0.057 0.000 1.233 20 I HN 0.161 nan 8.210 nan 0.000 0.427 21 N N 2.779 121.505 118.700 0.044 0.000 2.422 21 N HA 0.472 5.211 4.740 -0.000 0.000 0.264 21 N C -0.351 175.232 175.510 0.123 0.000 1.063 21 N CA -0.129 52.952 53.050 0.052 0.000 0.959 21 N CB 1.322 39.799 38.487 -0.017 0.000 1.087 21 N HN 0.803 nan 8.380 nan 0.000 0.483 22 T N -1.299 113.330 114.554 0.125 0.000 2.858 22 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 22 T C -0.322 174.506 174.700 0.213 0.000 1.052 22 T CA -0.769 61.435 62.100 0.174 0.000 1.009 22 T CB 1.760 70.786 68.868 0.263 0.000 1.241 22 T HN 0.149 nan 8.240 nan 0.000 0.542 23 T N 1.236 115.960 114.554 0.282 0.000 2.886 23 T HA 0.506 4.855 4.350 -0.000 0.000 0.292 23 T C -1.989 172.929 174.700 0.363 0.000 1.012 23 T CA -0.475 61.781 62.100 0.259 0.000 0.982 23 T CB 1.057 70.018 68.868 0.154 0.000 1.018 23 T HN 0.637 nan 8.240 nan 0.000 0.451 24 Y N 2.100 122.476 120.300 0.127 0.000 2.331 24 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 24 Y C -0.077 175.818 175.900 -0.008 0.000 0.992 24 Y CA -0.867 57.199 58.100 -0.057 0.000 1.121 24 Y CB 1.474 39.825 38.460 -0.182 0.000 1.184 24 Y HN 0.566 nan 8.280 nan 0.000 0.469 25 S N 4.738 120.077 115.700 -0.602 0.000 2.689 25 S HA 0.369 4.839 4.470 -0.000 0.000 0.151 25 S C -0.023 174.325 174.600 -0.420 0.000 1.155 25 S CA 0.359 58.247 58.200 -0.520 0.000 1.144 25 S CB -0.510 62.615 63.200 -0.125 0.000 1.526 25 S HN 1.056 nan 8.310 nan 0.000 0.419 26 T N 1.491 115.573 114.554 -0.786 0.000 13.332 26 T HA -0.244 4.105 4.350 -0.000 0.000 0.417 26 T C 0.003 174.446 174.700 -0.428 0.000 1.456 26 T CA 1.806 63.642 62.100 -0.440 0.000 2.379 26 T CB -1.454 67.299 68.868 -0.192 0.000 2.783 26 T HN 0.631 nan 8.240 nan 0.000 0.576 27 Y N -0.184 119.965 120.300 -0.251 0.000 2.545 27 Y HA 0.620 5.170 4.550 -0.000 0.000 0.324 27 Y C -0.021 175.679 175.900 -0.332 0.000 1.220 27 Y CA -0.933 56.990 58.100 -0.294 0.000 1.290 27 Y CB 0.696 38.839 38.460 -0.528 0.000 1.355 27 Y HN 0.277 nan 8.280 nan 0.000 0.516 28 Y N 0.555 120.938 120.300 0.137 0.000 2.335 28 Y HA 0.338 4.888 4.550 -0.000 0.000 0.339 28 Y C -0.989 174.945 175.900 0.056 0.000 0.987 28 Y CA -0.684 57.547 58.100 0.218 0.000 1.140 28 Y CB 0.343 38.951 38.460 0.246 0.000 1.173 28 Y HN 0.371 nan 8.280 nan 0.000 0.486 29 Y N 2.212 122.721 120.300 0.348 0.000 2.457 29 Y HA 0.419 4.969 4.550 -0.001 0.000 0.333 29 Y C -0.100 175.873 175.900 0.122 0.000 1.119 29 Y CA -1.171 57.070 58.100 0.235 0.000 1.143 29 Y CB 1.141 39.674 38.460 0.121 0.000 1.230 29 Y HN 0.375 nan 8.280 nan 0.000 0.469 30 L N 3.262 124.572 121.223 0.145 0.000 2.395 30 L HA 0.223 4.563 4.340 -0.000 0.000 0.268 30 L C -0.357 176.360 176.870 -0.255 0.000 1.223 30 L CA 0.233 54.843 54.840 -0.382 0.000 1.093 30 L CB -0.322 41.277 42.059 -0.766 0.000 1.349 30 L HN 0.544 nan 8.230 nan 0.000 0.427 31 Q N 2.101 121.856 119.800 -0.075 0.000 2.269 31 Q HA 0.204 4.544 4.340 -0.000 0.000 0.263 31 Q C -1.555 174.389 176.000 -0.092 0.000 0.983 31 Q CA -0.716 54.976 55.803 -0.184 0.000 0.777 31 Q CB 2.358 30.961 28.738 -0.225 0.000 1.273 31 Q HN 0.309 nan 8.270 nan 0.000 0.440 32 D N 3.098 123.411 120.400 -0.145 0.000 2.373 32 D HA 0.214 4.854 4.640 -0.000 0.000 0.227 32 D C -0.335 175.828 176.300 -0.227 0.000 1.091 32 D CA -0.243 53.674 54.000 -0.138 0.000 0.840 32 D CB 0.976 41.635 40.800 -0.235 0.000 1.060 32 D HN 0.689 nan 8.370 nan 0.000 0.502 33 N N 1.188 119.800 118.700 -0.146 0.000 2.336 33 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 33 N C 1.291 176.733 175.510 -0.112 0.000 1.113 33 N CA 0.404 53.379 53.050 -0.126 0.000 0.858 33 N CB 0.502 38.953 38.487 -0.060 0.000 0.970 33 N HN 0.464 nan 8.380 nan 0.000 0.471 34 T N -2.079 112.398 114.554 -0.129 0.000 3.088 34 T HA 0.151 4.500 4.350 -0.000 0.000 0.259 34 T C 0.705 175.300 174.700 -0.175 0.000 1.122 34 T CA 0.174 62.207 62.100 -0.113 0.000 1.095 34 T CB 0.153 68.967 68.868 -0.090 0.000 0.930 34 T HN -0.013 nan 8.240 nan 0.000 0.508 35 R N 0.830 121.149 120.500 -0.302 0.000 2.439 35 R HA 0.564 4.904 4.340 -0.000 0.000 0.310 35 R C 1.185 177.182 176.300 -0.505 0.000 0.955 35 R CA -0.140 55.615 56.100 -0.576 0.000 0.853 35 R CB 1.448 31.140 30.300 -1.014 0.000 1.171 35 R HN 0.317 nan 8.270 nan 0.000 0.449 36 G N 2.739 111.391 108.800 -0.247 0.000 2.652 36 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.318 36 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.318 36 G C 0.099 174.981 174.900 -0.030 0.000 1.295 36 G CA 0.594 45.678 45.100 -0.027 0.000 0.999 36 G HN 0.661 nan 8.290 nan 0.000 0.548 37 D N 2.898 123.309 120.400 0.018 0.000 2.325 37 D HA 0.454 5.094 4.640 -0.000 0.000 0.234 37 D C 1.174 177.563 176.300 0.148 0.000 1.122 37 D CA 1.744 55.789 54.000 0.075 0.000 0.850 37 D CB -0.249 40.608 40.800 0.096 0.000 0.921 37 D HN 1.617 nan 8.370 nan 0.000 0.513 38 G N 0.289 109.098 108.800 0.016 0.000 2.576 38 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 38 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 38 G C -1.004 173.849 174.900 -0.079 0.000 1.242 38 G CA -1.011 44.016 45.100 -0.122 0.000 0.819 38 G HN 0.113 nan 8.290 nan 0.000 0.655 39 I N 0.459 120.850 120.570 -0.297 0.000 2.436 39 I HA 0.631 4.801 4.170 -0.000 0.000 0.289 39 I C -0.716 175.318 176.117 -0.138 0.000 1.010 39 I CA -0.712 60.542 61.300 -0.077 0.000 1.098 39 I CB 1.660 39.551 38.000 -0.182 0.000 1.266 39 I HN 0.341 nan 8.210 nan 0.000 0.434 40 F N 3.100 123.181 119.950 0.217 0.000 2.518 40 F HA 0.480 5.006 4.527 -0.000 0.000 0.323 40 F C 0.090 175.996 175.800 0.176 0.000 1.129 40 F CA -0.593 57.500 58.000 0.155 0.000 0.920 40 F CB 2.290 41.382 39.000 0.153 0.000 1.160 40 F HN 0.208 nan 8.300 nan 0.000 0.440 41 T N 2.807 117.451 114.554 0.150 0.000 2.807 41 T HA 0.573 4.923 4.350 -0.000 0.000 0.279 41 T C -1.256 173.498 174.700 0.089 0.000 0.993 41 T CA -0.652 61.555 62.100 0.179 0.000 0.970 41 T CB 0.831 69.715 68.868 0.027 0.000 0.950 41 T HN 0.247 nan 8.240 nan 0.000 0.441 42 Y N 0.752 121.232 120.300 0.300 0.000 2.562 42 Y HA 0.514 5.063 4.550 -0.001 0.000 0.343 42 Y C 0.109 176.249 175.900 0.402 0.000 1.025 42 Y CA -1.416 56.878 58.100 0.323 0.000 1.082 42 Y CB 1.236 39.819 38.460 0.205 0.000 1.264 42 Y HN 0.473 nan 8.280 nan 0.000 0.478 43 D N 0.757 121.455 120.400 0.496 0.000 2.373 43 D HA 0.426 5.066 4.640 -0.000 0.000 0.227 43 D C 0.170 176.624 176.300 0.258 0.000 1.091 43 D CA -0.169 54.058 54.000 0.380 0.000 0.840 43 D CB 1.602 42.373 40.800 -0.050 0.000 1.060 43 D HN 0.674 nan 8.370 nan 0.000 0.502 44 A N 3.967 126.945 122.820 0.264 0.000 2.251 44 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 44 A C 0.869 178.520 177.584 0.111 0.000 1.187 44 A CA 0.091 52.240 52.037 0.187 0.000 0.823 44 A CB -0.375 18.768 19.000 0.239 0.000 0.846 44 A HN 0.747 nan 8.150 nan 0.000 0.486 45 K N -2.063 118.369 120.400 0.054 0.000 3.096 45 K HA -0.270 4.050 4.320 -0.000 0.000 0.266 45 K C -0.536 176.009 176.600 -0.091 0.000 1.043 45 K CA 0.646 56.859 56.287 -0.123 0.000 0.758 45 K CB -2.277 30.186 32.500 -0.061 0.000 1.260 45 K HN 0.594 nan 8.250 nan 0.000 0.481 46 Y N -3.307 117.082 120.300 0.148 0.000 4.798 46 Y HA -0.355 4.195 4.550 -0.001 0.000 0.237 46 Y C 0.675 176.562 175.900 -0.022 0.000 1.017 46 Y CA 1.288 59.432 58.100 0.073 0.000 2.010 46 Y CB -2.055 36.444 38.460 0.065 0.000 1.582 46 Y HN 0.368 nan 8.280 nan 0.000 0.621 47 R N -0.534 120.006 120.500 0.066 0.000 2.944 47 R HA 0.671 5.011 4.340 -0.000 0.000 0.233 47 R C 1.273 177.469 176.300 -0.174 0.000 1.346 47 R CA 0.110 56.193 56.100 -0.029 0.000 1.082 47 R CB 0.733 31.038 30.300 0.008 0.000 1.434 47 R HN 0.172 nan 8.270 nan 0.000 0.510 48 T N -3.240 111.207 114.554 -0.177 0.000 3.085 48 T HA 0.032 4.382 4.350 -0.000 0.000 0.264 48 T C 0.537 175.270 174.700 0.055 0.000 1.019 48 T CA -0.427 61.546 62.100 -0.211 0.000 0.910 48 T CB -0.136 68.588 68.868 -0.240 0.000 1.059 48 T HN 0.653 nan 8.240 nan 0.000 0.542 49 T N 1.736 116.309 114.554 0.032 0.000 2.832 49 T HA 0.659 5.009 4.350 -0.000 0.000 0.296 49 T C -0.221 174.511 174.700 0.053 0.000 0.968 49 T CA -0.739 61.385 62.100 0.039 0.000 1.107 49 T CB 0.841 69.718 68.868 0.014 0.000 0.916 49 T HN 0.289 nan 8.240 nan 0.000 0.517 50 L N 4.289 125.523 121.223 0.019 0.000 2.354 50 L HA 0.458 4.798 4.340 -0.000 0.000 0.269 50 L C -1.110 175.694 176.870 -0.109 0.000 1.005 50 L CA -2.226 52.592 54.840 -0.037 0.000 0.819 50 L CB 2.228 44.248 42.059 -0.066 0.000 1.311 50 L HN 0.525 nan 8.230 nan 0.000 0.423 51 P HA 0.195 nan 4.420 nan 0.000 0.245 51 P C 0.573 177.808 177.300 -0.109 0.000 1.203 51 P CA 0.591 63.508 63.100 -0.304 0.000 0.792 51 P CB 0.753 31.924 31.700 -0.882 0.000 0.997 52 G N -0.043 108.751 108.800 -0.011 0.000 2.466 52 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 52 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 52 G C -0.788 174.247 174.900 0.225 0.000 1.237 52 G CA -0.289 44.879 45.100 0.113 0.000 0.954 52 G HN 0.266 nan 8.290 nan 0.000 0.580 53 S N -0.192 115.665 115.700 0.262 0.000 2.472 53 S HA 0.609 5.079 4.470 -0.000 0.000 0.303 53 S C 0.103 174.866 174.600 0.271 0.000 1.099 53 S CA -0.390 57.955 58.200 0.242 0.000 1.077 53 S CB 1.710 64.945 63.200 0.058 0.000 1.031 53 S HN 1.218 nan 8.310 nan 0.000 0.487 54 L N 4.186 125.507 121.223 0.163 0.000 2.525 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.278 54 L C -0.090 176.863 176.870 0.137 0.000 1.218 54 L CA 0.209 54.968 54.840 -0.135 0.000 0.878 54 L CB 0.102 42.096 42.059 -0.109 0.000 1.127 54 L HN 0.747 nan 8.230 nan 0.000 0.492 55 W N 6.976 128.265 121.300 -0.018 0.000 2.368 55 W HA 0.447 5.108 4.660 0.000 0.000 0.316 55 W C -0.573 175.984 176.519 0.063 0.000 1.375 55 W CA -0.342 57.032 57.345 0.048 0.000 1.261 55 W CB 0.685 30.150 29.460 0.009 0.000 1.298 55 W HN 0.754 nan 8.180 nan 0.000 0.539 56 A N 5.658 128.404 122.820 -0.123 0.000 2.337 56 A HA 0.487 4.807 4.320 -0.000 0.000 0.329 56 A C -1.082 176.400 177.584 -0.171 0.000 1.146 56 A CA -0.525 51.288 52.037 -0.373 0.000 0.800 56 A CB 1.546 20.076 19.000 -0.783 0.000 1.220 56 A HN 0.618 nan 8.150 nan 0.000 0.472 57 D N 1.249 121.654 120.400 0.008 0.000 2.947 57 D HA 0.484 5.124 4.640 -0.000 0.000 0.224 57 D C 0.563 177.026 176.300 0.271 0.000 1.230 57 D CA 0.145 54.209 54.000 0.107 0.000 0.871 57 D CB 2.368 43.181 40.800 0.021 0.000 1.671 57 D HN 0.437 nan 8.370 nan 0.000 0.507 58 A N 2.783 125.741 122.820 0.230 0.000 1.970 58 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 58 A C 1.047 178.762 177.584 0.219 0.000 1.170 58 A CA 1.618 53.799 52.037 0.241 0.000 0.645 58 A CB -0.011 19.073 19.000 0.140 0.000 0.816 58 A HN 0.627 nan 8.150 nan 0.000 0.447 59 D N -3.791 116.633 120.400 0.039 0.000 2.540 59 D HA 0.092 4.731 4.640 -0.000 0.000 0.229 59 D C 0.270 176.312 176.300 -0.430 0.000 1.250 59 D CA -0.011 53.943 54.000 -0.078 0.000 0.817 59 D CB -0.661 40.099 40.800 -0.067 0.000 1.060 59 D HN 0.101 nan 8.370 nan 0.000 0.508 60 N N 0.469 118.816 118.700 -0.588 0.000 2.782 60 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 60 N C -1.150 174.119 175.510 -0.403 0.000 1.101 60 N CA 0.714 53.376 53.050 -0.647 0.000 0.764 60 N CB -1.102 36.676 38.487 -1.181 0.000 1.122 60 N HN 0.555 nan 8.380 nan 0.000 0.561 61 Q N -0.136 119.393 119.800 -0.452 0.000 2.347 61 Q HA 0.289 4.629 4.340 -0.000 0.000 0.265 61 Q C -0.884 174.891 176.000 -0.374 0.000 1.024 61 Q CA -0.363 55.312 55.803 -0.214 0.000 0.731 61 Q CB 0.507 29.272 28.738 0.045 0.000 1.245 61 Q HN 0.215 nan 8.270 nan 0.000 0.472 62 F N 2.152 121.818 119.950 -0.474 0.000 2.387 62 F HA 0.302 4.828 4.527 -0.000 0.000 0.332 62 F C 0.163 175.707 175.800 -0.427 0.000 1.174 62 F CA -0.410 57.401 58.000 -0.315 0.000 1.257 62 F CB 0.156 38.976 39.000 -0.302 0.000 1.569 62 F HN 0.523 nan 8.300 nan 0.000 0.554 63 F N 0.579 120.590 119.950 0.102 0.000 2.678 63 F HA 0.407 4.933 4.527 -0.001 0.000 0.305 63 F C 1.410 177.263 175.800 0.089 0.000 1.090 63 F CA -0.506 57.538 58.000 0.073 0.000 1.272 63 F CB -0.319 38.702 39.000 0.034 0.000 1.060 63 F HN 0.222 nan 8.300 nan 0.000 0.576 64 A N 0.262 123.227 122.820 0.241 0.000 2.351 64 A HA 0.350 4.669 4.320 -0.000 0.000 0.257 64 A C 1.592 179.319 177.584 0.238 0.000 1.087 64 A CA 0.399 52.574 52.037 0.230 0.000 0.798 64 A CB 0.231 19.374 19.000 0.239 0.000 1.033 64 A HN 0.321 nan 8.150 nan 0.000 0.488 65 S N 0.730 116.565 115.700 0.224 0.000 2.423 65 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 65 S C 1.644 176.422 174.600 0.296 0.000 1.014 65 S CA 1.633 59.963 58.200 0.217 0.000 0.965 65 S CB -0.661 62.648 63.200 0.181 0.000 0.785 65 S HN 0.814 nan 8.310 nan 0.000 0.495 66 Y N 2.782 123.224 120.300 0.237 0.000 2.274 66 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 66 Y C 1.509 177.708 175.900 0.499 0.000 1.145 66 Y CA 1.798 60.105 58.100 0.345 0.000 1.203 66 Y CB -0.381 38.218 38.460 0.233 0.000 0.984 66 Y HN 0.257 nan 8.280 nan 0.000 0.533 67 D N -0.172 120.495 120.400 0.446 0.000 2.269 67 D HA -0.110 4.529 4.640 -0.000 0.000 0.208 67 D C 2.269 178.504 176.300 -0.108 0.000 0.963 67 D CA 1.037 55.164 54.000 0.212 0.000 0.864 67 D CB -0.506 40.456 40.800 0.269 0.000 0.936 67 D HN 0.459 nan 8.370 nan 0.000 0.505 68 A N 1.845 124.650 122.820 -0.025 0.000 1.892 68 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 68 A C -0.175 177.280 177.584 -0.216 0.000 1.188 68 A CA 1.522 53.497 52.037 -0.104 0.000 0.631 68 A CB -1.522 17.470 19.000 -0.014 0.000 0.822 68 A HN 0.213 nan 8.150 nan 0.000 0.447 69 P HA -0.028 nan 4.420 nan 0.000 0.219 69 P C 1.614 178.654 177.300 -0.434 0.000 1.150 69 P CA 1.733 64.635 63.100 -0.331 0.000 0.814 69 P CB -0.115 31.345 31.700 -0.401 0.000 0.787 70 A N -0.418 122.050 122.820 -0.586 0.000 1.897 70 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 70 A C 2.317 179.545 177.584 -0.594 0.000 1.181 70 A CA 1.519 53.113 52.037 -0.738 0.000 0.620 70 A CB -1.672 16.367 19.000 -1.601 0.000 0.821 70 A HN -0.005 nan 8.150 nan 0.000 0.443 71 V N 0.842 120.414 119.914 -0.570 0.000 2.252 71 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 71 V C 2.219 178.093 176.094 -0.367 0.000 1.056 71 V CA 2.501 64.516 62.300 -0.475 0.000 1.022 71 V CB -0.814 30.759 31.823 -0.416 0.000 0.641 71 V HN 0.499 nan 8.190 nan 0.000 0.445 72 D N -0.054 120.118 120.400 -0.380 0.000 2.117 72 D HA -0.055 4.584 4.640 -0.000 0.000 0.198 72 D C 2.232 178.349 176.300 -0.304 0.000 0.982 72 D CA 1.514 55.242 54.000 -0.453 0.000 0.828 72 D CB -0.369 40.246 40.800 -0.308 0.000 0.967 72 D HN 0.422 nan 8.370 nan 0.000 0.464 73 A N 0.369 123.025 122.820 -0.274 0.000 1.908 73 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 73 A C 2.058 179.636 177.584 -0.009 0.000 1.181 73 A CA 1.910 53.829 52.037 -0.197 0.000 0.627 73 A CB -0.862 17.999 19.000 -0.232 0.000 0.818 73 A HN 0.268 nan 8.150 nan 0.000 0.445 74 H N -2.394 116.575 119.070 -0.168 0.000 2.326 74 H HA -0.151 4.405 4.556 -0.000 0.000 0.301 74 H C 1.833 177.105 175.328 -0.095 0.000 1.081 74 H CA 2.142 58.108 56.048 -0.136 0.000 1.334 74 H CB -0.413 29.196 29.762 -0.255 0.000 1.385 74 H HN 0.584 nan 8.280 nan 0.000 0.504 75 Y N -0.618 119.527 120.300 -0.258 0.000 2.184 75 Y HA -0.229 4.320 4.550 -0.000 0.000 0.290 75 Y C 1.600 177.403 175.900 -0.161 0.000 1.129 75 Y CA 1.512 59.429 58.100 -0.305 0.000 1.144 75 Y CB -0.339 37.858 38.460 -0.439 0.000 0.995 75 Y HN 0.198 nan 8.280 nan 0.000 0.513 76 Y N -0.461 119.896 120.300 0.095 0.000 2.457 76 Y HA 0.041 4.590 4.550 -0.000 0.000 0.292 76 Y C 2.477 178.394 175.900 0.028 0.000 1.125 76 Y CA 0.319 58.456 58.100 0.062 0.000 1.254 76 Y CB -1.219 37.296 38.460 0.091 0.000 1.012 76 Y HN 0.244 nan 8.280 nan 0.000 0.555 77 A N 0.078 122.993 122.820 0.158 0.000 1.933 77 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 77 A C 2.642 180.270 177.584 0.072 0.000 1.175 77 A CA 1.684 53.806 52.037 0.141 0.000 0.628 77 A CB -1.323 17.756 19.000 0.131 0.000 0.814 77 A HN 0.431 nan 8.150 nan 0.000 0.444 78 G N -0.547 108.197 108.800 -0.094 0.000 2.418 78 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 78 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 78 G C 1.494 176.386 174.900 -0.014 0.000 1.158 78 G CA 1.218 46.238 45.100 -0.133 0.000 0.771 78 G HN 0.310 nan 8.290 nan 0.000 0.545 79 V N 1.116 121.002 119.914 -0.046 0.000 2.295 79 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 79 V C 3.166 179.372 176.094 0.187 0.000 1.049 79 V CA 2.352 64.706 62.300 0.090 0.000 1.024 79 V CB -0.972 30.933 31.823 0.137 0.000 0.648 79 V HN 0.395 nan 8.190 nan 0.000 0.447 80 T N -0.731 113.935 114.554 0.186 0.000 2.746 80 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 80 T C 1.764 176.643 174.700 0.297 0.000 1.039 80 T CA 2.113 64.345 62.100 0.220 0.000 1.142 80 T CB -0.426 68.587 68.868 0.243 0.000 0.866 80 T HN 0.581 nan 8.240 nan 0.000 0.444 81 Y N 2.414 122.804 120.300 0.149 0.000 2.165 81 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 81 Y C 1.921 177.868 175.900 0.077 0.000 1.155 81 Y CA 1.505 59.677 58.100 0.120 0.000 1.164 81 Y CB -0.452 38.036 38.460 0.047 0.000 0.978 81 Y HN 0.122 nan 8.280 nan 0.000 0.513 82 D N -0.932 119.621 120.400 0.255 0.000 2.117 82 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 82 D C 1.920 178.161 176.300 -0.098 0.000 0.987 82 D CA 1.649 55.733 54.000 0.139 0.000 0.829 82 D CB -0.867 40.070 40.800 0.228 0.000 0.961 82 D HN 0.530 nan 8.370 nan 0.000 0.460 83 Y N 0.367 120.453 120.300 -0.356 0.000 2.097 83 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 83 Y C 2.051 177.617 175.900 -0.556 0.000 1.152 83 Y CA 1.624 59.219 58.100 -0.841 0.000 1.136 83 Y CB -0.666 37.283 38.460 -0.851 0.000 0.975 83 Y HN -0.042 nan 8.280 nan 0.000 0.498 84 Y N 0.720 120.836 120.300 -0.306 0.000 2.293 84 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 84 Y C 2.629 178.256 175.900 -0.455 0.000 1.137 84 Y CA 1.953 59.819 58.100 -0.390 0.000 1.202 84 Y CB -0.435 37.890 38.460 -0.226 0.000 0.990 84 Y HN 0.182 nan 8.280 nan 0.000 0.537 85 K N 0.053 120.258 120.400 -0.325 0.000 2.007 85 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 85 K C 1.780 178.219 176.600 -0.269 0.000 1.047 85 K CA 1.635 57.733 56.287 -0.315 0.000 0.937 85 K CB -0.107 32.189 32.500 -0.340 0.000 0.718 85 K HN 0.138 nan 8.250 nan 0.000 0.438 86 N N 0.281 118.817 118.700 -0.273 0.000 2.171 86 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 86 N C 1.802 177.114 175.510 -0.331 0.000 1.021 86 N CA 1.290 54.212 53.050 -0.215 0.000 0.854 86 N CB -0.062 38.367 38.487 -0.098 0.000 0.994 86 N HN 0.056 nan 8.380 nan 0.000 0.426 87 V N 0.091 119.642 119.914 -0.606 0.000 2.500 87 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 87 V C 1.225 176.813 176.094 -0.844 0.000 1.039 87 V CA 1.177 62.994 62.300 -0.805 0.000 1.053 87 V CB -0.259 30.783 31.823 -1.302 0.000 0.695 87 V HN 0.353 nan 8.190 nan 0.000 0.463 88 H N -0.769 117.947 119.070 -0.589 0.000 2.893 88 H HA 0.283 4.839 4.556 -0.000 0.000 0.270 88 H C 0.898 175.979 175.328 -0.412 0.000 1.095 88 H CA -0.114 55.554 56.048 -0.634 0.000 1.186 88 H CB -0.069 29.049 29.762 -1.073 0.000 1.562 88 H HN 0.470 nan 8.280 nan 0.000 0.536 89 N N 1.595 120.162 118.700 -0.222 0.000 2.714 89 N HA -0.211 4.529 4.740 -0.000 0.000 0.252 89 N C -0.277 175.167 175.510 -0.110 0.000 1.014 89 N CA 0.125 53.089 53.050 -0.145 0.000 0.735 89 N CB -0.295 38.134 38.487 -0.096 0.000 0.924 89 N HN 0.363 nan 8.380 nan 0.000 0.540 90 R N 1.312 121.731 120.500 -0.134 0.000 2.437 90 R HA 0.394 4.734 4.340 -0.000 0.000 0.310 90 R C -0.417 175.758 176.300 -0.209 0.000 0.955 90 R CA -0.619 55.417 56.100 -0.106 0.000 0.851 90 R CB 0.871 31.150 30.300 -0.034 0.000 1.161 90 R HN 0.175 nan 8.270 nan 0.000 0.446 91 L N 4.199 125.306 121.223 -0.193 0.000 2.282 91 L HA 0.229 4.568 4.340 -0.000 0.000 0.287 91 L C 0.474 177.205 176.870 -0.230 0.000 1.075 91 L CA 0.064 54.769 54.840 -0.225 0.000 0.839 91 L CB 0.997 43.000 42.059 -0.093 0.000 1.219 91 L HN 0.965 nan 8.230 nan 0.000 0.434 92 S N 1.936 117.446 115.700 -0.316 0.000 3.585 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.638 92 S C 0.793 175.196 174.600 -0.328 0.000 2.340 92 S CA 1.160 59.238 58.200 -0.203 0.000 2.517 92 S CB -0.386 62.703 63.200 -0.184 0.000 0.329 92 S HN 0.710 nan 8.310 nan 0.000 1.795 93 Y N 0.855 121.002 120.300 -0.256 0.000 2.457 93 Y HA 0.223 4.773 4.550 -0.000 0.000 0.292 93 Y C 1.775 177.399 175.900 -0.460 0.000 1.125 93 Y CA 1.154 59.021 58.100 -0.389 0.000 1.254 93 Y CB -0.526 37.691 38.460 -0.405 0.000 1.012 93 Y HN 0.590 nan 8.280 nan 0.000 0.555 94 D N -0.566 119.374 120.400 -0.766 0.000 2.349 94 D HA 0.160 4.799 4.640 -0.000 0.000 0.214 94 D C 1.811 177.913 176.300 -0.330 0.000 1.063 94 D CA 0.477 54.054 54.000 -0.705 0.000 0.847 94 D CB -0.080 40.159 40.800 -0.935 0.000 0.933 94 D HN 0.502 nan 8.370 nan 0.000 0.513 95 G N 0.884 109.516 108.800 -0.280 0.000 2.159 95 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.256 95 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.256 95 G C 0.649 175.463 174.900 -0.143 0.000 0.977 95 G CA 0.291 45.291 45.100 -0.166 0.000 0.652 95 G HN 0.475 nan 8.290 nan 0.000 0.531 96 N N 0.529 119.121 118.700 -0.180 0.000 2.305 96 N HA 0.147 4.887 4.740 -0.000 0.000 0.248 96 N C 0.557 176.000 175.510 -0.110 0.000 1.290 96 N CA 0.315 53.294 53.050 -0.118 0.000 0.873 96 N CB -0.464 37.962 38.487 -0.102 0.000 1.261 96 N HN 0.476 nan 8.380 nan 0.000 0.504 97 N N -0.329 118.299 118.700 -0.120 0.000 2.780 97 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 97 N C -0.546 174.907 175.510 -0.095 0.000 1.102 97 N CA 0.406 53.436 53.050 -0.034 0.000 0.697 97 N CB -0.790 37.713 38.487 0.026 0.000 1.028 97 N HN 0.348 nan 8.380 nan 0.000 0.554 98 A N 0.370 123.025 122.820 -0.275 0.000 2.561 98 A HA 0.468 4.788 4.320 -0.000 0.000 0.234 98 A C 1.044 178.566 177.584 -0.103 0.000 1.055 98 A CA 0.551 52.422 52.037 -0.277 0.000 0.756 98 A CB 0.266 18.869 19.000 -0.662 0.000 0.986 98 A HN 0.551 nan 8.150 nan 0.000 0.505 99 A N 2.362 125.234 122.820 0.087 0.000 2.511 99 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 99 A C 0.135 177.949 177.584 0.383 0.000 1.069 99 A CA 0.125 52.321 52.037 0.265 0.000 0.763 99 A CB -0.244 18.934 19.000 0.296 0.000 1.001 99 A HN 0.733 nan 8.150 nan 0.000 0.498 100 I N 2.730 123.558 120.570 0.430 0.000 2.336 100 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 100 I C 0.455 176.865 176.117 0.487 0.000 0.991 100 I CA -0.072 61.524 61.300 0.494 0.000 1.227 100 I CB 1.205 39.443 38.000 0.397 0.000 1.366 100 I HN 0.675 nan 8.210 nan 0.000 0.466 101 R N 4.208 124.976 120.500 0.447 0.000 2.599 101 R HA 0.707 5.046 4.340 -0.000 0.000 0.295 101 R C -1.143 175.369 176.300 0.354 0.000 0.963 101 R CA -0.692 55.674 56.100 0.445 0.000 0.883 101 R CB 2.386 32.870 30.300 0.306 0.000 1.171 101 R HN 0.533 nan 8.270 nan 0.000 0.450 102 S N 0.480 116.433 115.700 0.421 0.000 2.541 102 S HA 0.474 4.943 4.470 -0.000 0.000 0.280 102 S C -0.985 173.833 174.600 0.363 0.000 1.112 102 S CA -0.750 57.651 58.200 0.335 0.000 0.925 102 S CB 2.244 65.700 63.200 0.428 0.000 1.067 102 S HN 0.472 nan 8.310 nan 0.000 0.479 103 S N 1.570 117.403 115.700 0.222 0.000 2.503 103 S HA 0.783 5.252 4.470 -0.000 0.000 0.301 103 S C -0.068 174.687 174.600 0.258 0.000 1.087 103 S CA -0.762 57.590 58.200 0.254 0.000 1.042 103 S CB 1.454 64.727 63.200 0.121 0.000 1.043 103 S HN 0.698 nan 8.310 nan 0.000 0.489 104 V N -0.259 119.809 119.914 0.256 0.000 3.158 104 V HA 0.661 4.781 4.120 -0.000 0.000 0.315 104 V C -0.039 176.149 176.094 0.155 0.000 1.148 104 V CA -0.876 61.503 62.300 0.133 0.000 1.042 104 V CB 0.711 32.456 31.823 -0.131 0.000 1.101 104 V HN 0.989 nan 8.190 nan 0.000 0.448 105 H N -1.598 117.586 119.070 0.189 0.000 2.791 105 H HA -0.213 4.343 4.556 -0.000 0.000 0.302 105 H C -0.457 175.022 175.328 0.252 0.000 1.198 105 H CA 1.156 57.308 56.048 0.173 0.000 1.145 105 H CB -1.670 28.042 29.762 -0.084 0.000 1.385 105 H HN 0.916 nan 8.280 nan 0.000 0.409 106 Y N 1.307 121.740 120.300 0.220 0.000 2.465 106 Y HA 0.293 4.843 4.550 0.000 0.000 0.331 106 Y C 1.192 177.184 175.900 0.154 0.000 1.102 106 Y CA 1.248 59.426 58.100 0.130 0.000 1.358 106 Y CB 0.539 39.010 38.460 0.018 0.000 1.213 106 Y HN 0.522 nan 8.280 nan 0.000 0.525 107 S N 3.489 118.955 115.700 -0.391 0.000 3.251 107 S HA -0.279 4.191 4.470 -0.000 0.000 0.633 107 S C -0.820 173.828 174.600 0.080 0.000 2.788 107 S CA 0.923 58.953 58.200 -0.283 0.000 3.086 107 S CB -0.683 62.186 63.200 -0.553 0.000 0.327 107 S HN 0.879 nan 8.310 nan 0.000 1.718 108 Q N 0.270 120.111 119.800 0.069 0.000 2.310 108 Q HA 0.492 4.831 4.340 -0.000 0.000 0.270 108 Q C 0.524 176.595 176.000 0.118 0.000 1.025 108 Q CA 0.124 55.961 55.803 0.057 0.000 0.772 108 Q CB 1.421 30.144 28.738 -0.026 0.000 1.253 108 Q HN 1.696 nan 8.270 nan 0.000 0.450 109 G N 2.203 111.086 108.800 0.138 0.000 2.198 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 109 G C -0.599 174.430 174.900 0.214 0.000 1.025 109 G CA 0.254 45.443 45.100 0.147 0.000 0.769 109 G HN 0.614 nan 8.290 nan 0.000 0.507 110 Y N 1.147 121.531 120.300 0.139 0.000 2.365 110 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 110 Y C 0.591 176.575 175.900 0.140 0.000 1.016 110 Y CA -1.250 56.947 58.100 0.162 0.000 1.196 110 Y CB 0.686 39.290 38.460 0.241 0.000 1.167 110 Y HN 0.085 nan 8.280 nan 0.000 0.509 111 N N 5.804 124.277 118.700 -0.378 0.000 2.802 111 N HA 0.083 4.823 4.740 -0.000 0.000 0.288 111 N C -0.896 174.248 175.510 -0.610 0.000 1.268 111 N CA 0.129 53.021 53.050 -0.262 0.000 1.035 111 N CB -0.512 38.025 38.487 0.084 0.000 1.353 111 N HN 0.635 nan 8.380 nan 0.000 0.522 112 N N -0.302 117.990 118.700 -0.680 0.000 3.261 112 N HA 0.630 5.369 4.740 -0.000 0.000 0.248 112 N C -1.870 173.612 175.510 -0.047 0.000 1.498 112 N CA -0.404 52.382 53.050 -0.440 0.000 0.884 112 N CB 1.493 39.750 38.487 -0.383 0.000 1.428 112 N HN 0.060 nan 8.380 nan 0.000 0.517 113 A N 0.099 122.963 122.820 0.074 0.000 2.606 113 A HA 0.827 5.147 4.320 -0.000 0.000 0.293 113 A C -1.839 175.858 177.584 0.187 0.000 1.082 113 A CA -0.514 51.542 52.037 0.033 0.000 0.685 113 A CB 0.864 19.849 19.000 -0.025 0.000 1.284 113 A HN 0.726 nan 8.150 nan 0.000 0.408 114 F N -2.069 117.801 119.950 -0.132 0.000 2.744 114 F HA 0.636 5.163 4.527 -0.001 0.000 0.311 114 F C -1.318 174.470 175.800 -0.020 0.000 1.144 114 F CA -1.315 56.677 58.000 -0.014 0.000 0.938 114 F CB 0.934 39.909 39.000 -0.041 0.000 1.292 114 F HN 0.829 nan 8.300 nan 0.000 0.444 115 W N 5.239 126.606 121.300 0.113 0.000 2.335 115 W HA 0.309 4.969 4.660 0.000 0.000 0.307 115 W C -0.486 176.087 176.519 0.089 0.000 1.117 115 W CA -0.539 56.817 57.345 0.019 0.000 1.228 115 W CB 1.600 31.107 29.460 0.079 0.000 1.240 115 W HN 0.842 nan 8.180 nan 0.000 0.468 116 N N 4.280 122.655 118.700 -0.541 0.000 2.276 116 N HA 0.126 4.865 4.740 -0.000 0.000 0.212 116 N C 1.078 176.208 175.510 -0.633 0.000 1.127 116 N CA 0.494 53.338 53.050 -0.342 0.000 0.834 116 N CB 0.273 38.689 38.487 -0.117 0.000 1.014 116 N HN 0.778 nan 8.380 nan 0.000 0.491 117 G N -1.112 106.952 108.800 -1.227 0.000 2.234 117 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 117 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 117 G C 0.794 175.295 174.900 -0.665 0.000 0.997 117 G CA 0.365 45.090 45.100 -0.625 0.000 0.623 117 G HN 0.434 nan 8.290 nan 0.000 0.514 118 S N -0.111 114.987 115.700 -1.003 0.000 2.691 118 S HA 0.403 4.873 4.470 -0.000 0.000 0.258 118 S C 0.256 174.429 174.600 -0.711 0.000 1.078 118 S CA 0.957 58.814 58.200 -0.572 0.000 1.000 118 S CB 1.008 64.031 63.200 -0.296 0.000 0.942 118 S HN 1.104 nan 8.310 nan 0.000 0.521 119 E N -0.201 119.384 120.200 -1.026 0.000 2.439 119 E HA 0.517 4.867 4.350 -0.000 0.000 0.279 119 E C -1.434 174.927 176.600 -0.397 0.000 1.077 119 E CA -0.885 55.220 56.400 -0.492 0.000 0.849 119 E CB 0.691 30.244 29.700 -0.246 0.000 1.408 119 E HN -0.017 nan 8.360 nan 0.000 0.457 120 M N 1.270 120.844 119.600 -0.043 0.000 2.277 120 M HA 0.464 4.944 4.480 -0.000 0.000 0.350 120 M C -1.261 174.774 176.300 -0.442 0.000 1.180 120 M CA -0.682 54.520 55.300 -0.163 0.000 1.103 120 M CB 1.800 34.402 32.600 0.003 0.000 1.577 120 M HN 0.415 nan 8.290 nan 0.000 0.459 121 V N 3.426 122.821 119.914 -0.865 0.000 2.638 121 V HA 0.470 4.589 4.120 -0.000 0.000 0.306 121 V C -1.596 173.952 176.094 -0.911 0.000 1.052 121 V CA -0.794 60.940 62.300 -0.943 0.000 0.885 121 V CB 1.810 32.604 31.823 -1.716 0.000 0.999 121 V HN 0.655 nan 8.190 nan 0.000 0.424 122 Y N 1.752 121.929 120.300 -0.205 0.000 2.361 122 Y HA 0.720 5.270 4.550 -0.001 0.000 0.337 122 Y C 0.757 176.738 175.900 0.135 0.000 0.965 122 Y CA -0.455 57.625 58.100 -0.034 0.000 1.091 122 Y CB 2.291 40.740 38.460 -0.019 0.000 1.182 122 Y HN 0.773 nan 8.280 nan 0.000 0.450 123 G N 1.025 110.076 108.800 0.419 0.000 2.562 123 G HA2 0.142 4.102 3.960 -0.000 0.000 0.275 123 G HA3 0.142 4.102 3.960 -0.000 0.000 0.275 123 G C 0.092 175.174 174.900 0.303 0.000 1.196 123 G CA -0.492 44.920 45.100 0.520 0.000 0.908 123 G HN 0.673 nan 8.290 nan 0.000 0.524 124 D N -0.192 120.389 120.400 0.302 0.000 2.355 124 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 124 D C 1.624 178.046 176.300 0.203 0.000 1.004 124 D CA 1.320 55.462 54.000 0.237 0.000 0.880 124 D CB 0.137 41.132 40.800 0.325 0.000 0.911 124 D HN 0.905 nan 8.370 nan 0.000 0.528 125 G N 2.001 110.916 108.800 0.192 0.000 2.814 125 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.677 125 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.677 125 G C 0.108 175.116 174.900 0.180 0.000 1.429 125 G CA 0.001 45.222 45.100 0.202 0.000 0.868 125 G HN 0.185 nan 8.290 nan 0.000 0.553 126 D N -0.783 119.715 120.400 0.163 0.000 2.349 126 D HA 0.405 5.045 4.640 -0.000 0.000 0.214 126 D C 1.852 178.203 176.300 0.085 0.000 1.063 126 D CA 1.122 55.187 54.000 0.109 0.000 0.847 126 D CB -0.027 40.824 40.800 0.085 0.000 0.933 126 D HN 2.188 nan 8.370 nan 0.000 0.513 127 G N -0.231 108.628 108.800 0.099 0.000 2.176 127 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.253 127 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.253 127 G C 0.962 175.876 174.900 0.024 0.000 0.979 127 G CA 0.468 45.609 45.100 0.068 0.000 0.641 127 G HN 0.412 nan 8.290 nan 0.000 0.530 128 Q N -1.481 118.321 119.800 0.004 0.000 2.586 128 Q HA 0.097 4.437 4.340 -0.000 0.000 0.243 128 Q C 2.460 178.372 176.000 -0.146 0.000 0.846 128 Q CA 1.102 56.871 55.803 -0.057 0.000 0.959 128 Q CB 0.352 29.067 28.738 -0.039 0.000 1.227 128 Q HN 0.462 nan 8.270 nan 0.000 0.611 129 T N 0.141 114.612 114.554 -0.139 0.000 2.894 129 T HA 0.116 4.466 4.350 -0.000 0.000 0.258 129 T C 0.032 174.427 174.700 -0.507 0.000 1.043 129 T CA 0.926 62.826 62.100 -0.332 0.000 1.141 129 T CB 0.134 68.933 68.868 -0.115 0.000 0.873 129 T HN -0.051 nan 8.240 nan 0.000 0.449 130 F N -0.020 119.911 119.950 -0.032 0.000 2.626 130 F HA 0.567 5.094 4.527 -0.000 0.000 0.311 130 F C -0.276 175.543 175.800 0.031 0.000 1.088 130 F CA -1.829 56.187 58.000 0.027 0.000 0.949 130 F CB 1.543 40.588 39.000 0.076 0.000 1.322 130 F HN -0.055 nan 8.300 nan 0.000 0.461 131 I N -0.753 119.980 120.570 0.272 0.000 3.062 131 I HA 0.672 4.842 4.170 -0.000 0.000 0.316 131 I C -2.669 173.560 176.117 0.187 0.000 1.041 131 I CA -2.925 58.485 61.300 0.183 0.000 1.069 131 I CB 1.218 39.291 38.000 0.121 0.000 1.300 131 I HN 0.216 nan 8.210 nan 0.000 0.518 132 P HA 0.019 nan 4.420 nan 0.000 0.258 132 P C 0.293 177.631 177.300 0.064 0.000 1.172 132 P CA 0.321 63.473 63.100 0.087 0.000 0.762 132 P CB 0.359 32.079 31.700 0.034 0.000 0.764 133 L N 3.178 124.442 121.223 0.068 0.000 2.275 133 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 133 L C 2.126 179.021 176.870 0.043 0.000 1.119 133 L CA 1.789 56.674 54.840 0.075 0.000 0.790 133 L CB -0.861 41.232 42.059 0.056 0.000 0.919 133 L HN 0.369 nan 8.230 nan 0.000 0.443 134 S N -1.314 114.275 115.700 -0.185 0.000 2.555 134 S HA -0.015 4.454 4.470 -0.000 0.000 0.230 134 S C 1.990 176.560 174.600 -0.049 0.000 0.978 134 S CA 0.480 58.429 58.200 -0.419 0.000 0.934 134 S CB -0.643 62.035 63.200 -0.870 0.000 0.766 134 S HN 0.391 nan 8.310 nan 0.000 0.533 135 G N 1.180 109.991 108.800 0.019 0.000 2.598 135 G HA2 0.309 4.269 3.960 -0.000 0.000 0.215 135 G HA3 0.309 4.269 3.960 -0.000 0.000 0.215 135 G C 0.557 175.544 174.900 0.145 0.000 1.131 135 G CA 0.182 45.353 45.100 0.118 0.000 0.785 135 G HN 0.684 nan 8.290 nan 0.000 0.539 136 G N -0.063 108.776 108.800 0.066 0.000 2.347 136 G HA2 0.426 4.386 3.960 -0.000 0.000 0.314 136 G HA3 0.426 4.386 3.960 -0.000 0.000 0.314 136 G C 0.681 175.474 174.900 -0.179 0.000 1.126 136 G CA -0.678 44.404 45.100 -0.029 0.000 0.929 136 G HN 0.151 nan 8.290 nan 0.000 0.441 137 I N 1.913 122.200 120.570 -0.471 0.000 2.394 137 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 137 I C 2.120 178.088 176.117 -0.248 0.000 1.136 137 I CA 1.520 62.423 61.300 -0.662 0.000 1.425 137 I CB 0.199 37.654 38.000 -0.909 0.000 1.079 137 I HN 0.579 nan 8.210 nan 0.000 0.425 138 D N 0.273 120.576 120.400 -0.162 0.000 2.224 138 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 138 D C 2.039 178.361 176.300 0.036 0.000 0.965 138 D CA 0.990 54.950 54.000 -0.067 0.000 0.852 138 D CB -0.818 39.938 40.800 -0.073 0.000 0.947 138 D HN 0.285 nan 8.370 nan 0.000 0.494 139 V N 0.607 120.545 119.914 0.040 0.000 2.307 139 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 139 V C 2.801 179.029 176.094 0.224 0.000 1.045 139 V CA 1.202 63.572 62.300 0.116 0.000 1.024 139 V CB -0.365 31.527 31.823 0.115 0.000 0.651 139 V HN 0.126 nan 8.190 nan 0.000 0.449 140 V N 0.427 120.469 119.914 0.213 0.000 2.287 140 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 140 V C 2.682 178.918 176.094 0.236 0.000 1.053 140 V CA 2.183 64.666 62.300 0.306 0.000 1.027 140 V CB -1.104 30.878 31.823 0.264 0.000 0.646 140 V HN 0.563 nan 8.190 nan 0.000 0.447 141 A N -0.808 122.102 122.820 0.150 0.000 1.968 141 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 141 A C 2.065 179.734 177.584 0.142 0.000 1.169 141 A CA 1.949 54.066 52.037 0.134 0.000 0.638 141 A CB -0.812 18.214 19.000 0.042 0.000 0.812 141 A HN 0.775 nan 8.150 nan 0.000 0.446 142 H N 0.046 119.147 119.070 0.052 0.000 2.290 142 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 142 H C 1.955 177.261 175.328 -0.036 0.000 1.087 142 H CA 2.050 58.101 56.048 0.005 0.000 1.291 142 H CB 0.109 29.893 29.762 0.037 0.000 1.369 142 H HN 0.410 nan 8.280 nan 0.000 0.492 143 E N 0.184 120.567 120.200 0.305 0.000 2.072 143 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 143 E C 2.327 179.007 176.600 0.134 0.000 0.985 143 E CA 0.613 57.216 56.400 0.338 0.000 0.801 143 E CB -0.394 29.493 29.700 0.312 0.000 0.750 143 E HN 0.401 nan 8.360 nan 0.000 0.452 144 L N 1.291 122.561 121.223 0.078 0.000 2.201 144 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 144 L C 2.062 178.809 176.870 -0.205 0.000 1.105 144 L CA 1.533 56.328 54.840 -0.076 0.000 0.775 144 L CB -0.650 41.450 42.059 0.069 0.000 0.913 144 L HN 0.023 nan 8.230 nan 0.000 0.440 145 T N -1.933 112.549 114.554 -0.119 0.000 2.915 145 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 145 T C 1.682 176.238 174.700 -0.241 0.000 1.071 145 T CA 0.887 62.895 62.100 -0.153 0.000 1.132 145 T CB -0.331 68.525 68.868 -0.021 0.000 0.878 145 T HN 0.371 nan 8.240 nan 0.000 0.479 146 H N 1.259 120.198 119.070 -0.218 0.000 2.387 146 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 146 H C 2.518 177.562 175.328 -0.474 0.000 1.099 146 H CA 1.271 57.206 56.048 -0.188 0.000 1.315 146 H CB -0.524 29.250 29.762 0.021 0.000 1.380 146 H HN 0.413 nan 8.280 nan 0.000 0.513 147 A N 0.344 122.609 122.820 -0.925 0.000 1.930 147 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 147 A C 2.847 180.221 177.584 -0.349 0.000 1.175 147 A CA 1.375 52.667 52.037 -1.242 0.000 0.627 147 A CB -0.717 16.966 19.000 -2.195 0.000 0.815 147 A HN 0.216 nan 8.150 nan 0.000 0.443 148 V N -0.258 119.466 119.914 -0.317 0.000 2.261 148 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 148 V C 2.754 178.797 176.094 -0.085 0.000 1.047 148 V CA 2.541 64.716 62.300 -0.208 0.000 1.015 148 V CB -1.353 30.227 31.823 -0.404 0.000 0.642 148 V HN 0.590 nan 8.190 nan 0.000 0.446 149 T N -0.412 114.092 114.554 -0.084 0.000 2.684 149 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 149 T C 1.684 176.393 174.700 0.015 0.000 1.036 149 T CA 1.814 63.896 62.100 -0.029 0.000 1.148 149 T CB -0.464 68.407 68.868 0.006 0.000 0.863 149 T HN 0.446 nan 8.240 nan 0.000 0.436 150 D N 0.083 120.522 120.400 0.064 0.000 2.158 150 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 150 D C 1.500 177.787 176.300 -0.022 0.000 0.995 150 D CA 1.142 55.188 54.000 0.076 0.000 0.846 150 D CB -0.276 40.624 40.800 0.167 0.000 0.941 150 D HN 0.495 nan 8.370 nan 0.000 0.456 151 Y N -0.138 120.178 120.300 0.028 0.000 2.511 151 Y HA 0.020 4.570 4.550 -0.000 0.000 0.279 151 Y C 2.076 177.963 175.900 -0.022 0.000 1.157 151 Y CA 0.832 58.951 58.100 0.032 0.000 1.300 151 Y CB 0.204 38.698 38.460 0.056 0.000 1.052 151 Y HN 0.050 nan 8.280 nan 0.000 0.529 152 T N -4.547 110.042 114.554 0.058 0.000 3.066 152 T HA 0.337 4.687 4.350 -0.000 0.000 0.176 152 T C 2.151 176.825 174.700 -0.043 0.000 0.826 152 T CA 0.354 62.440 62.100 -0.024 0.000 1.280 152 T CB -0.795 68.009 68.868 -0.106 0.000 2.214 152 T HN -0.084 nan 8.240 nan 0.000 0.399 153 A N 1.151 123.935 122.820 -0.060 0.000 1.940 153 A HA 0.373 4.692 4.320 -0.000 0.000 0.219 153 A C 2.201 179.765 177.584 -0.034 0.000 1.176 153 A CA 1.987 53.997 52.037 -0.046 0.000 0.631 153 A CB -1.721 17.255 19.000 -0.039 0.000 0.814 153 A HN 2.075 nan 8.150 nan 0.000 0.446 154 G N -1.621 107.160 108.800 -0.031 0.000 2.160 154 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 154 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 154 G C 0.022 174.897 174.900 -0.043 0.000 1.022 154 G CA 0.147 45.232 45.100 -0.025 0.000 0.741 154 G HN 0.539 nan 8.290 nan 0.000 0.508 155 L N 0.809 121.984 121.223 -0.079 0.000 2.601 155 L HA 0.202 4.541 4.340 -0.000 0.000 0.277 155 L C 1.792 178.548 176.870 -0.190 0.000 1.219 155 L CA 0.071 54.843 54.840 -0.113 0.000 0.915 155 L CB 0.230 42.221 42.059 -0.113 0.000 1.160 155 L HN 0.442 nan 8.230 nan 0.000 0.494 156 I N 0.249 120.766 120.570 -0.089 0.000 2.779 156 I HA 0.026 4.196 4.170 -0.000 0.000 0.285 156 I C -0.331 175.733 176.117 -0.088 0.000 1.134 156 I CA -0.264 61.018 61.300 -0.031 0.000 1.398 156 I CB 0.294 38.316 38.000 0.037 0.000 1.404 156 I HN 0.358 nan 8.210 nan 0.000 0.587 157 Y N 4.296 124.612 120.300 0.026 0.000 2.930 157 Y HA 0.237 4.787 4.550 -0.000 0.000 0.386 157 Y C 0.312 176.229 175.900 0.028 0.000 1.185 157 Y CA -0.089 58.025 58.100 0.023 0.000 1.922 157 Y CB -0.457 38.004 38.460 0.002 0.000 2.006 157 Y HN 0.627 nan 8.280 nan 0.000 0.431 158 Q N -0.981 118.886 119.800 0.111 0.000 2.594 158 Q HA 0.343 4.682 4.340 -0.000 0.000 0.278 158 Q C -0.726 175.309 176.000 0.059 0.000 0.961 158 Q CA -1.108 54.752 55.803 0.095 0.000 0.844 158 Q CB 1.363 30.154 28.738 0.088 0.000 1.475 158 Q HN 0.244 nan 8.270 nan 0.000 0.389 159 N N 0.825 119.559 118.700 0.056 0.000 1.527 159 N HA -0.274 4.466 4.740 -0.000 0.000 0.109 159 N C 0.527 176.042 175.510 0.009 0.000 0.829 159 N CA 1.445 54.506 53.050 0.017 0.000 0.846 159 N CB -0.777 37.705 38.487 -0.008 0.000 0.864 159 N HN 0.895 nan 8.380 nan 0.000 0.691 160 E N 0.369 120.533 120.200 -0.059 0.000 2.110 160 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 160 E C 1.735 178.416 176.600 0.136 0.000 0.988 160 E CA 1.716 58.068 56.400 -0.080 0.000 0.804 160 E CB -0.162 29.366 29.700 -0.286 0.000 0.745 160 E HN 0.479 nan 8.360 nan 0.000 0.458 161 S N 0.403 116.151 115.700 0.080 0.000 2.399 161 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 161 S C 2.071 176.699 174.600 0.047 0.000 1.022 161 S CA 0.952 59.199 58.200 0.079 0.000 0.983 161 S CB -0.336 62.878 63.200 0.023 0.000 0.803 161 S HN 0.442 nan 8.310 nan 0.000 0.480 162 G N 1.275 110.095 108.800 0.035 0.000 2.422 162 G HA2 0.067 4.027 3.960 -0.000 0.000 0.218 162 G HA3 0.067 4.027 3.960 -0.000 0.000 0.218 162 G C 1.503 176.443 174.900 0.066 0.000 1.140 162 G CA 0.691 45.791 45.100 -0.000 0.000 0.775 162 G HN 0.579 nan 8.290 nan 0.000 0.545 163 A N 0.802 123.721 122.820 0.164 0.000 1.930 163 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 163 A C 2.349 180.082 177.584 0.249 0.000 1.175 163 A CA 1.046 53.233 52.037 0.250 0.000 0.627 163 A CB -0.302 18.964 19.000 0.444 0.000 0.815 163 A HN 0.359 nan 8.150 nan 0.000 0.443 164 I N 0.064 120.805 120.570 0.285 0.000 2.226 164 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 164 I C 2.509 178.698 176.117 0.120 0.000 1.100 164 I CA 1.350 62.764 61.300 0.189 0.000 1.374 164 I CB -0.452 37.667 38.000 0.199 0.000 1.057 164 I HN 0.398 nan 8.210 nan 0.000 0.413 165 N N 0.942 119.680 118.700 0.063 0.000 2.036 165 N HA -0.229 4.510 4.740 -0.000 0.000 0.195 165 N C 1.784 177.353 175.510 0.099 0.000 1.037 165 N CA 1.677 54.736 53.050 0.016 0.000 0.855 165 N CB -0.052 38.322 38.487 -0.188 0.000 1.033 165 N HN 0.268 nan 8.380 nan 0.000 0.423 166 E N 0.659 120.937 120.200 0.131 0.000 2.077 166 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 166 E C 1.910 178.579 176.600 0.115 0.000 0.989 166 E CA 0.956 57.459 56.400 0.171 0.000 0.800 166 E CB -0.535 29.233 29.700 0.113 0.000 0.746 166 E HN 0.453 nan 8.360 nan 0.000 0.452 167 A N 1.643 124.524 122.820 0.102 0.000 1.902 167 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 167 A C 2.239 179.840 177.584 0.028 0.000 1.181 167 A CA 1.093 53.169 52.037 0.065 0.000 0.623 167 A CB -0.521 18.502 19.000 0.039 0.000 0.818 167 A HN 0.147 nan 8.150 nan 0.000 0.443 168 I N 0.083 120.696 120.570 0.070 0.000 2.151 168 I HA -0.219 3.950 4.170 -0.000 0.000 0.243 168 I C 2.598 178.769 176.117 0.090 0.000 1.080 168 I CA 1.877 63.262 61.300 0.141 0.000 1.339 168 I CB -1.430 36.701 38.000 0.218 0.000 1.039 168 I HN 0.241 nan 8.210 nan 0.000 0.409 169 S N 0.420 116.039 115.700 -0.135 0.000 2.382 169 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 169 S C 1.577 176.077 174.600 -0.167 0.000 1.027 169 S CA 1.301 59.239 58.200 -0.436 0.000 0.991 169 S CB -0.171 62.170 63.200 -1.431 0.000 0.823 169 S HN 0.421 nan 8.310 nan 0.000 0.469 170 D N 1.149 121.576 120.400 0.044 0.000 2.144 170 D HA 0.027 4.667 4.640 -0.000 0.000 0.200 170 D C 1.812 178.123 176.300 0.019 0.000 0.978 170 D CA 0.664 54.764 54.000 0.167 0.000 0.833 170 D CB -0.270 40.628 40.800 0.164 0.000 0.961 170 D HN 0.344 nan 8.370 nan 0.000 0.470 171 I N -0.065 120.455 120.570 -0.082 0.000 2.113 171 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 171 I C 2.011 177.903 176.117 -0.375 0.000 1.070 171 I CA 0.957 62.097 61.300 -0.266 0.000 1.332 171 I CB -0.215 37.485 38.000 -0.500 0.000 1.044 171 I HN -0.097 nan 8.210 nan 0.000 0.402 172 F N 0.835 120.759 119.950 -0.044 0.000 2.234 172 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 172 F C 2.470 178.176 175.800 -0.158 0.000 1.087 172 F CA 1.256 59.209 58.000 -0.079 0.000 1.340 172 F CB -1.248 37.788 39.000 0.060 0.000 1.031 172 F HN 0.019 nan 8.300 nan 0.000 0.500 173 G N -0.917 107.905 108.800 0.036 0.000 2.418 173 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.217 173 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.217 173 G C 1.780 176.622 174.900 -0.096 0.000 1.158 173 G CA 1.515 46.617 45.100 0.003 0.000 0.771 173 G HN 0.283 nan 8.290 nan 0.000 0.545 174 T N 1.342 115.824 114.554 -0.119 0.000 2.737 174 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 174 T C 2.442 177.043 174.700 -0.166 0.000 1.038 174 T CA 0.898 62.886 62.100 -0.185 0.000 1.144 174 T CB -0.225 68.498 68.868 -0.241 0.000 0.866 174 T HN 0.153 nan 8.240 nan 0.000 0.434 175 L N 0.774 121.862 121.223 -0.225 0.000 2.131 175 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 175 L C 2.584 179.267 176.870 -0.311 0.000 1.092 175 L CA 0.799 55.513 54.840 -0.211 0.000 0.759 175 L CB -0.663 41.266 42.059 -0.217 0.000 0.903 175 L HN 0.154 nan 8.230 nan 0.000 0.435 176 V N -0.217 119.413 119.914 -0.474 0.000 2.427 176 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 176 V C 2.456 178.466 176.094 -0.139 0.000 1.051 176 V CA 1.766 63.795 62.300 -0.451 0.000 1.048 176 V CB -0.319 31.270 31.823 -0.389 0.000 0.666 176 V HN 0.489 nan 8.190 nan 0.000 0.456 177 E N -0.324 119.776 120.200 -0.168 0.000 2.106 177 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 177 E C 2.067 178.537 176.600 -0.215 0.000 0.984 177 E CA 1.360 57.637 56.400 -0.205 0.000 0.806 177 E CB -0.138 29.387 29.700 -0.292 0.000 0.750 177 E HN 0.590 nan 8.360 nan 0.000 0.458 178 F N -0.437 119.404 119.950 -0.183 0.000 2.186 178 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 178 F C 2.204 177.988 175.800 -0.027 0.000 1.090 178 F CA 1.310 59.232 58.000 -0.129 0.000 1.307 178 F CB -0.485 38.420 39.000 -0.158 0.000 1.019 178 F HN 0.171 nan 8.300 nan 0.000 0.489 179 Y N 0.649 120.987 120.300 0.063 0.000 2.165 179 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 179 Y C 2.223 178.145 175.900 0.038 0.000 1.155 179 Y CA 1.335 59.474 58.100 0.066 0.000 1.164 179 Y CB -0.572 37.936 38.460 0.081 0.000 0.978 179 Y HN -0.031 nan 8.280 nan 0.000 0.513 180 A N -0.092 122.748 122.820 0.033 0.000 2.167 180 A HA -0.025 4.294 4.320 -0.000 0.000 0.214 180 A C 1.069 178.610 177.584 -0.072 0.000 1.151 180 A CA 0.806 52.814 52.037 -0.049 0.000 0.735 180 A CB -0.595 18.444 19.000 0.064 0.000 0.802 180 A HN 0.624 nan 8.150 nan 0.000 0.467 181 N N -0.695 117.958 118.700 -0.079 0.000 2.725 181 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 181 N C -0.484 174.969 175.510 -0.096 0.000 1.031 181 N CA 0.772 53.769 53.050 -0.089 0.000 0.720 181 N CB -1.344 37.108 38.487 -0.058 0.000 0.930 181 N HN 0.525 nan 8.380 nan 0.000 0.543 182 K N 1.482 121.805 120.400 -0.127 0.000 2.265 182 K HA 0.128 4.448 4.320 -0.000 0.000 0.242 182 K C -0.054 176.455 176.600 -0.153 0.000 1.137 182 K CA -0.450 55.775 56.287 -0.103 0.000 1.082 182 K CB -0.154 32.288 32.500 -0.097 0.000 1.731 182 K HN 0.271 nan 8.250 nan 0.000 0.392 183 N N 2.330 120.947 118.700 -0.137 0.000 2.667 183 N HA -0.133 4.607 4.740 -0.000 0.000 0.263 183 N C -2.604 172.748 175.510 -0.264 0.000 1.038 183 N CA 0.433 53.393 53.050 -0.151 0.000 0.749 183 N CB -0.519 37.908 38.487 -0.100 0.000 0.892 183 N HN 0.395 nan 8.380 nan 0.000 0.546 184 P HA 0.258 nan 4.420 nan 0.000 0.274 184 P C -0.143 176.729 177.300 -0.714 0.000 1.231 184 P CA 0.208 62.795 63.100 -0.854 0.000 0.790 184 P CB 0.891 31.580 31.700 -1.684 0.000 0.951 185 D N -0.623 119.373 120.400 -0.673 0.000 2.838 185 D HA 0.271 4.911 4.640 -0.000 0.000 0.334 185 D C -1.141 175.005 176.300 -0.257 0.000 1.315 185 D CA -0.596 53.251 54.000 -0.255 0.000 0.917 185 D CB -0.088 40.673 40.800 -0.063 0.000 1.435 185 D HN 0.239 nan 8.370 nan 0.000 0.517 186 W N 0.108 121.478 121.300 0.116 0.000 2.926 186 W HA 0.359 5.019 4.660 -0.000 0.000 0.419 186 W C -0.100 176.440 176.519 0.035 0.000 0.993 186 W CA -0.394 57.024 57.345 0.122 0.000 2.025 186 W CB 0.642 30.193 29.460 0.151 0.000 1.152 186 W HN 0.052 nan 8.180 nan 0.000 0.659 187 E N 0.642 120.916 120.200 0.123 0.000 2.232 187 E HA 0.414 4.764 4.350 -0.000 0.000 0.264 187 E C -0.250 176.372 176.600 0.036 0.000 0.973 187 E CA -0.739 55.718 56.400 0.096 0.000 0.849 187 E CB 2.351 32.100 29.700 0.082 0.000 1.198 187 E HN -0.203 nan 8.360 nan 0.000 0.407 188 I N 0.310 120.887 120.570 0.012 0.000 2.406 188 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 188 I C 1.055 177.135 176.117 -0.061 0.000 0.999 188 I CA -0.228 61.059 61.300 -0.022 0.000 1.124 188 I CB 0.742 38.734 38.000 -0.013 0.000 1.289 188 I HN 0.793 nan 8.210 nan 0.000 0.441 189 G N 5.172 113.956 108.800 -0.027 0.000 2.136 189 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 189 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 189 G C 0.871 175.808 174.900 0.060 0.000 0.989 189 G CA 0.492 45.607 45.100 0.025 0.000 0.682 189 G HN 0.760 nan 8.290 nan 0.000 0.522 190 E N 0.616 120.832 120.200 0.028 0.000 2.274 190 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 190 E C 1.203 177.842 176.600 0.066 0.000 0.996 190 E CA 1.331 57.766 56.400 0.058 0.000 0.840 190 E CB -0.257 29.466 29.700 0.038 0.000 0.772 190 E HN 0.389 nan 8.360 nan 0.000 0.491 191 D N 1.014 121.443 120.400 0.049 0.000 2.317 191 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 191 D C 1.781 178.134 176.300 0.089 0.000 0.966 191 D CA 1.386 55.415 54.000 0.048 0.000 0.876 191 D CB 0.574 41.387 40.800 0.021 0.000 0.927 191 D HN 0.334 nan 8.370 nan 0.000 0.519 192 V N -3.000 117.005 119.914 0.153 0.000 3.502 192 V HA 0.239 4.359 4.120 -0.000 0.000 0.288 192 V C 0.160 176.418 176.094 0.274 0.000 1.461 192 V CA -0.685 61.746 62.300 0.219 0.000 1.029 192 V CB -0.701 31.287 31.823 0.276 0.000 0.843 192 V HN -0.119 nan 8.190 nan 0.000 0.438 193 Y N 3.764 124.064 120.300 -0.000 0.000 2.304 193 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 193 Y C 1.229 176.983 175.900 -0.242 0.000 1.123 193 Y CA 0.208 58.130 58.100 -0.297 0.000 1.218 193 Y CB 0.709 38.992 38.460 -0.295 0.000 1.207 193 Y HN 0.604 nan 8.280 nan 0.000 0.495 194 T N 5.447 119.512 114.554 -0.816 0.000 2.835 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.469 194 T C -1.783 172.756 174.700 -0.269 0.000 0.780 194 T CA 0.089 61.835 62.100 -0.589 0.000 2.422 194 T CB -1.113 67.297 68.868 -0.762 0.000 1.640 194 T HN 0.688 nan 8.240 nan 0.000 0.525 195 P HA -0.076 nan 4.420 nan 0.000 0.220 195 P C 1.711 178.970 177.300 -0.068 0.000 1.144 195 P CA 1.612 64.669 63.100 -0.072 0.000 0.800 195 P CB -0.502 31.180 31.700 -0.031 0.000 0.772 196 G N -0.959 107.787 108.800 -0.090 0.000 2.813 196 G HA2 0.119 4.078 3.960 -0.000 0.000 0.209 196 G HA3 0.119 4.078 3.960 -0.000 0.000 0.209 196 G C 0.662 175.522 174.900 -0.066 0.000 1.150 196 G CA -0.055 45.004 45.100 -0.068 0.000 0.785 196 G HN 0.258 nan 8.290 nan 0.000 0.535 197 I N 1.094 121.613 120.570 -0.085 0.000 2.389 197 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 197 I C -0.218 175.881 176.117 -0.030 0.000 0.999 197 I CA -0.489 60.777 61.300 -0.058 0.000 1.129 197 I CB 2.135 40.087 38.000 -0.080 0.000 1.288 197 I HN -0.149 nan 8.210 nan 0.000 0.444 198 S N 3.111 118.805 115.700 -0.009 0.000 2.669 198 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 198 S C 1.073 175.689 174.600 0.026 0.000 1.225 198 S CA 0.442 58.646 58.200 0.006 0.000 0.991 198 S CB 1.483 64.686 63.200 0.006 0.000 0.987 198 S HN 1.076 nan 8.310 nan 0.000 0.552 199 G N 1.108 109.932 108.800 0.039 0.000 2.267 199 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 199 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 199 G C -0.040 174.924 174.900 0.105 0.000 0.998 199 G CA 0.518 45.653 45.100 0.059 0.000 0.620 199 G HN 0.803 nan 8.290 nan 0.000 0.529 200 D N 0.402 120.879 120.400 0.129 0.000 2.539 200 D HA 0.778 5.418 4.640 -0.000 0.000 0.276 200 D C 0.539 176.952 176.300 0.188 0.000 1.206 200 D CA 0.338 54.475 54.000 0.228 0.000 1.081 200 D CB 1.150 42.089 40.800 0.232 0.000 1.142 200 D HN 1.242 nan 8.370 nan 0.000 0.595 201 S N -2.247 113.494 115.700 0.068 0.000 2.656 201 S HA 0.218 4.687 4.470 -0.000 0.000 0.265 201 S C 0.221 174.357 174.600 -0.772 0.000 1.132 201 S CA -0.758 57.351 58.200 -0.152 0.000 0.819 201 S CB 0.592 63.764 63.200 -0.046 0.000 1.119 201 S HN 0.276 nan 8.310 nan 0.000 0.476 202 L N 0.755 121.480 121.223 -0.829 0.000 2.072 202 L HA 0.417 4.757 4.340 -0.000 0.000 0.205 202 L C 0.983 177.483 176.870 -0.616 0.000 1.079 202 L CA 1.718 56.005 54.840 -0.923 0.000 0.752 202 L CB -0.620 41.097 42.059 -0.569 0.000 0.906 202 L HN 0.731 nan 8.230 nan 0.000 0.436 203 R N -2.305 118.005 120.500 -0.316 0.000 2.739 203 R HA 0.463 4.802 4.340 -0.000 0.000 0.271 203 R C -1.187 175.202 176.300 0.147 0.000 1.010 203 R CA -0.517 55.571 56.100 -0.020 0.000 0.897 203 R CB 1.900 32.219 30.300 0.032 0.000 1.236 203 R HN -0.082 nan 8.270 nan 0.000 0.466 204 S N 1.072 116.924 115.700 0.253 0.000 2.502 204 S HA 0.333 4.803 4.470 -0.000 0.000 0.304 204 S C 0.595 175.243 174.600 0.079 0.000 1.097 204 S CA -0.627 57.675 58.200 0.170 0.000 1.045 204 S CB 1.279 64.551 63.200 0.119 0.000 1.019 204 S HN 0.657 nan 8.310 nan 0.000 0.481 205 M N 2.965 122.617 119.600 0.086 0.000 2.334 205 M HA 0.007 4.486 4.480 -0.000 0.000 0.266 205 M C 2.202 178.378 176.300 -0.206 0.000 1.082 205 M CA 1.001 56.330 55.300 0.049 0.000 1.141 205 M CB -0.301 32.456 32.600 0.261 0.000 1.380 205 M HN 0.793 nan 8.290 nan 0.000 0.440 206 S N -0.834 114.615 115.700 -0.419 0.000 2.436 206 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 206 S C 0.567 174.783 174.600 -0.641 0.000 1.014 206 S CA 0.856 58.360 58.200 -1.160 0.000 0.950 206 S CB -0.030 62.453 63.200 -1.194 0.000 0.784 206 S HN 0.405 nan 8.310 nan 0.000 0.504 207 D N 0.946 121.152 120.400 -0.324 0.000 2.668 207 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 207 D C -2.498 173.732 176.300 -0.117 0.000 1.268 207 D CA -1.965 51.910 54.000 -0.209 0.000 0.842 207 D CB 1.391 42.074 40.800 -0.196 0.000 1.399 207 D HN -0.076 nan 8.370 nan 0.000 0.530 208 P HA -0.086 nan 4.420 nan 0.000 0.218 208 P C 1.211 178.531 177.300 0.034 0.000 1.148 208 P CA 1.029 64.148 63.100 0.030 0.000 0.822 208 P CB 0.250 31.988 31.700 0.063 0.000 0.784 209 A N 0.192 123.021 122.820 0.015 0.000 2.121 209 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 209 A C 2.241 179.788 177.584 -0.062 0.000 1.154 209 A CA 1.340 53.389 52.037 0.020 0.000 0.679 209 A CB -1.163 17.863 19.000 0.045 0.000 0.795 209 A HN 0.194 nan 8.150 nan 0.000 0.458 210 K N -1.183 119.108 120.400 -0.183 0.000 2.113 210 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 210 K C 0.509 176.819 176.600 -0.483 0.000 1.047 210 K CA 1.743 57.795 56.287 -0.391 0.000 0.928 210 K CB -0.287 31.877 32.500 -0.559 0.000 0.716 210 K HN 0.514 nan 8.250 nan 0.000 0.446 211 Y N -0.453 119.852 120.300 0.008 0.000 2.607 211 Y HA 0.302 4.852 4.550 -0.000 0.000 0.266 211 Y C 1.108 177.017 175.900 0.015 0.000 1.178 211 Y CA -0.074 58.031 58.100 0.009 0.000 1.226 211 Y CB 0.922 39.379 38.460 -0.006 0.000 1.144 211 Y HN 0.344 nan 8.280 nan 0.000 0.528 212 G N -0.217 108.642 108.800 0.099 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 -0.268 174.689 174.900 0.096 0.000 0.979 212 G CA 0.019 45.171 45.100 0.087 0.000 0.650 212 G HN 0.263 nan 8.290 nan 0.000 0.529 213 D N 1.415 121.884 120.400 0.114 0.000 2.253 213 D HA 0.478 5.118 4.640 -0.000 0.000 0.249 213 D C -1.903 174.476 176.300 0.132 0.000 1.049 213 D CA -1.283 52.789 54.000 0.121 0.000 0.929 213 D CB 1.404 42.284 40.800 0.133 0.000 1.176 213 D HN 0.139 nan 8.370 nan 0.000 0.437 214 P HA 0.064 nan 4.420 nan 0.000 0.269 214 P C -0.141 177.283 177.300 0.208 0.000 1.209 214 P CA -0.083 63.127 63.100 0.184 0.000 0.776 214 P CB 0.709 32.524 31.700 0.191 0.000 0.876 215 D N -0.665 119.903 120.400 0.280 0.000 2.563 215 D HA 0.104 4.743 4.640 -0.000 0.000 0.237 215 D C -0.003 176.602 176.300 0.510 0.000 1.282 215 D CA 0.054 54.259 54.000 0.341 0.000 0.816 215 D CB -0.269 40.746 40.800 0.359 0.000 1.066 215 D HN 0.419 nan 8.370 nan 0.000 0.501 216 H N -0.764 118.471 119.070 0.276 0.000 3.079 216 H HA 0.068 4.624 4.556 -0.000 0.000 0.356 216 H C -0.926 174.523 175.328 0.201 0.000 1.221 216 H CA -0.536 55.623 56.048 0.186 0.000 1.185 216 H CB 1.341 31.036 29.762 -0.112 0.000 1.882 216 H HN -0.168 nan 8.280 nan 0.000 0.543 217 Y N 2.895 123.048 120.300 -0.246 0.000 2.333 217 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 217 Y C 2.342 178.316 175.900 0.122 0.000 1.144 217 Y CA 2.223 60.332 58.100 0.015 0.000 1.228 217 Y CB 0.174 38.623 38.460 -0.018 0.000 0.985 217 Y HN 0.541 nan 8.280 nan 0.000 0.542 218 S N -1.141 114.766 115.700 0.344 0.000 2.515 218 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 218 S C 1.359 175.993 174.600 0.056 0.000 0.987 218 S CA 0.612 58.907 58.200 0.160 0.000 0.936 218 S CB -0.278 63.020 63.200 0.165 0.000 0.766 218 S HN 0.458 nan 8.310 nan 0.000 0.528 219 K N 1.481 121.939 120.400 0.097 0.000 2.399 219 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 219 K C 0.378 177.018 176.600 0.067 0.000 1.023 219 K CA -0.400 55.934 56.287 0.079 0.000 1.127 219 K CB 0.389 32.967 32.500 0.130 0.000 0.856 219 K HN 0.542 nan 8.250 nan 0.000 0.514 220 R N 0.464 120.952 120.500 -0.021 0.000 2.734 220 R HA -0.016 4.324 4.340 -0.000 0.000 0.266 220 R C -0.557 175.761 176.300 0.030 0.000 1.044 220 R CA -0.286 55.804 56.100 -0.016 0.000 1.128 220 R CB 0.103 30.273 30.300 -0.217 0.000 1.010 220 R HN -0.068 nan 8.270 nan 0.000 0.461 221 Y N 1.982 122.268 120.300 -0.023 0.000 2.316 221 Y HA 0.105 4.655 4.550 -0.000 0.000 0.331 221 Y C 0.666 176.543 175.900 -0.039 0.000 1.083 221 Y CA 0.180 58.274 58.100 -0.010 0.000 1.206 221 Y CB 1.359 39.837 38.460 0.029 0.000 1.195 221 Y HN 0.844 nan 8.280 nan 0.000 0.497 222 T N 1.364 115.502 114.554 -0.693 0.000 3.044 222 T HA 0.372 4.722 4.350 -0.000 0.000 0.260 222 T C 0.921 175.213 174.700 -0.680 0.000 1.019 222 T CA 0.151 61.923 62.100 -0.547 0.000 0.921 222 T CB -0.304 68.383 68.868 -0.302 0.000 1.053 222 T HN 0.736 nan 8.240 nan 0.000 0.533 223 G N 1.752 109.785 108.800 -1.278 0.000 2.468 223 G HA2 0.368 4.327 3.960 -0.000 0.000 0.264 223 G HA3 0.368 4.327 3.960 -0.000 0.000 0.264 223 G C 0.997 175.754 174.900 -0.240 0.000 1.460 223 G CA 0.537 45.258 45.100 -0.631 0.000 1.060 223 G HN 0.424 nan 8.290 nan 0.000 0.543 224 T N -2.918 111.683 114.554 0.079 0.000 2.975 224 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 224 T C 0.915 175.734 174.700 0.199 0.000 1.003 224 T CA -0.076 62.088 62.100 0.106 0.000 0.932 224 T CB 0.147 69.050 68.868 0.060 0.000 1.087 224 T HN 0.396 nan 8.240 nan 0.000 0.512 225 Q N 1.780 121.764 119.800 0.308 0.000 2.584 225 Q HA 0.106 4.445 4.340 -0.000 0.000 0.235 225 Q C 0.070 176.182 176.000 0.188 0.000 1.079 225 Q CA 0.323 56.244 55.803 0.197 0.000 0.977 225 Q CB -0.031 28.784 28.738 0.127 0.000 1.293 225 Q HN 0.423 nan 8.270 nan 0.000 0.553 226 D N 0.462 120.941 120.400 0.131 0.000 2.686 226 D HA -0.247 4.393 4.640 -0.000 0.000 0.235 226 D C -0.891 175.522 176.300 0.188 0.000 1.160 226 D CA 1.197 55.295 54.000 0.165 0.000 0.645 226 D CB -1.669 39.226 40.800 0.158 0.000 1.039 226 D HN 0.869 nan 8.370 nan 0.000 0.423 227 N N -1.124 117.667 118.700 0.152 0.000 2.735 227 N HA -0.191 4.548 4.740 -0.000 0.000 0.248 227 N C 0.828 176.423 175.510 0.140 0.000 1.083 227 N CA 1.330 54.461 53.050 0.134 0.000 0.703 227 N CB -1.120 37.452 38.487 0.140 0.000 1.005 227 N HN 0.885 nan 8.380 nan 0.000 0.550 228 G N -1.745 107.162 108.800 0.178 0.000 2.132 228 G HA2 0.090 4.050 3.960 -0.000 0.000 0.228 228 G HA3 0.090 4.050 3.960 -0.000 0.000 0.228 228 G C 0.751 175.812 174.900 0.268 0.000 1.000 228 G CA 0.478 45.679 45.100 0.168 0.000 0.693 228 G HN 1.515 nan 8.290 nan 0.000 0.515 229 G N -2.107 106.897 108.800 0.340 0.000 2.204 229 G HA2 0.002 3.962 3.960 -0.000 0.000 0.244 229 G HA3 0.002 3.962 3.960 -0.000 0.000 0.244 229 G C 1.658 176.684 174.900 0.209 0.000 1.062 229 G CA 1.417 46.704 45.100 0.313 0.000 0.798 229 G HN 2.156 nan 8.290 nan 0.000 0.496 230 V N -3.335 116.670 119.914 0.152 0.000 2.515 230 V HA -0.056 4.064 4.120 -0.000 0.000 0.250 230 V C 2.017 178.087 176.094 -0.039 0.000 1.058 230 V CA 2.539 64.870 62.300 0.052 0.000 1.064 230 V CB -0.648 31.164 31.823 -0.018 0.000 0.675 230 V HN 0.509 nan 8.190 nan 0.000 0.461 231 H N -0.496 118.671 119.070 0.161 0.000 2.548 231 H HA 0.382 4.938 4.556 -0.000 0.000 0.265 231 H C 1.890 177.288 175.328 0.116 0.000 0.969 231 H CA 1.234 57.367 56.048 0.142 0.000 1.155 231 H CB 0.109 29.932 29.762 0.101 0.000 1.394 231 H HN 0.433 nan 8.280 nan 0.000 0.570 232 I N -0.225 120.465 120.570 0.199 0.000 2.685 232 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 232 I C 1.374 177.606 176.117 0.192 0.000 1.102 232 I CA 0.375 61.766 61.300 0.152 0.000 1.442 232 I CB 0.071 38.111 38.000 0.067 0.000 1.194 232 I HN 0.139 nan 8.210 nan 0.000 0.448 233 N N 0.923 119.767 118.700 0.239 0.000 2.512 233 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 233 N C 1.891 177.623 175.510 0.369 0.000 1.073 233 N CA 1.218 54.460 53.050 0.320 0.000 0.911 233 N CB -0.184 38.498 38.487 0.325 0.000 0.964 233 N HN 0.342 nan 8.380 nan 0.000 0.447 234 S N -0.818 115.040 115.700 0.263 0.000 2.447 234 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 234 S C 2.104 176.783 174.600 0.133 0.000 1.006 234 S CA 0.908 59.221 58.200 0.189 0.000 0.957 234 S CB -0.749 62.547 63.200 0.161 0.000 0.773 234 S HN 0.298 nan 8.310 nan 0.000 0.507 235 G N 2.065 110.957 108.800 0.152 0.000 2.462 235 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.220 235 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.220 235 G C 1.310 176.263 174.900 0.089 0.000 1.121 235 G CA 0.959 46.128 45.100 0.115 0.000 0.758 235 G HN 0.602 nan 8.290 nan 0.000 0.559 236 I N 0.633 121.280 120.570 0.127 0.000 2.252 236 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 236 I C 2.393 178.472 176.117 -0.065 0.000 1.102 236 I CA 0.538 61.896 61.300 0.096 0.000 1.385 236 I CB -0.093 38.064 38.000 0.263 0.000 1.064 236 I HN 0.075 nan 8.210 nan 0.000 0.414 237 I N 0.620 121.100 120.570 -0.149 0.000 2.406 237 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 237 I C 2.108 178.133 176.117 -0.154 0.000 1.122 237 I CA 1.273 62.448 61.300 -0.209 0.000 1.431 237 I CB -1.552 36.321 38.000 -0.213 0.000 1.087 237 I HN 0.265 nan 8.210 nan 0.000 0.424 238 N N 1.511 120.166 118.700 -0.076 0.000 2.120 238 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 238 N C 1.822 177.287 175.510 -0.074 0.000 1.024 238 N CA 1.224 54.242 53.050 -0.054 0.000 0.852 238 N CB -0.291 38.208 38.487 0.020 0.000 1.003 238 N HN 0.254 nan 8.380 nan 0.000 0.424 239 K N 1.059 121.407 120.400 -0.088 0.000 2.057 239 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 239 K C 1.769 178.268 176.600 -0.169 0.000 1.049 239 K CA 1.315 57.523 56.287 -0.131 0.000 0.931 239 K CB -0.531 31.878 32.500 -0.151 0.000 0.714 239 K HN 0.112 nan 8.250 nan 0.000 0.440 240 A N 0.476 123.153 122.820 -0.238 0.000 1.902 240 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 240 A C 2.364 179.752 177.584 -0.327 0.000 1.181 240 A CA 2.048 53.862 52.037 -0.371 0.000 0.623 240 A CB -1.034 17.524 19.000 -0.737 0.000 0.818 240 A HN 0.443 nan 8.150 nan 0.000 0.443 241 A N -1.601 121.043 122.820 -0.293 0.000 1.929 241 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 241 A C 2.117 179.538 177.584 -0.271 0.000 1.176 241 A CA 1.525 53.374 52.037 -0.314 0.000 0.628 241 A CB -0.796 17.940 19.000 -0.439 0.000 0.816 241 A HN 0.751 nan 8.150 nan 0.000 0.444 242 Y N 0.694 120.763 120.300 -0.385 0.000 2.165 242 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 242 Y C 1.893 177.458 175.900 -0.557 0.000 1.155 242 Y CA 1.938 59.635 58.100 -0.670 0.000 1.164 242 Y CB -0.308 37.790 38.460 -0.604 0.000 0.978 242 Y HN 0.212 nan 8.280 nan 0.000 0.513 243 L N -0.391 120.590 121.223 -0.404 0.000 2.083 243 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 243 L C 2.444 179.105 176.870 -0.348 0.000 1.083 243 L CA 1.426 56.035 54.840 -0.385 0.000 0.752 243 L CB -0.538 41.403 42.059 -0.197 0.000 0.899 243 L HN 0.304 nan 8.230 nan 0.000 0.433 244 I N -1.104 119.303 120.570 -0.271 0.000 2.226 244 I HA -0.310 3.859 4.170 -0.000 0.000 0.245 244 I C 2.828 178.818 176.117 -0.210 0.000 1.100 244 I CA 1.312 62.513 61.300 -0.166 0.000 1.374 244 I CB -0.226 37.744 38.000 -0.050 0.000 1.057 244 I HN 0.201 nan 8.210 nan 0.000 0.413 245 S N -0.011 115.508 115.700 -0.302 0.000 2.338 245 S HA -0.180 4.290 4.470 -0.000 0.000 0.218 245 S C 1.970 176.340 174.600 -0.384 0.000 1.032 245 S CA 1.340 59.364 58.200 -0.295 0.000 0.999 245 S CB 0.006 63.041 63.200 -0.275 0.000 0.905 245 S HN 0.354 nan 8.310 nan 0.000 0.439 246 Q N 0.137 119.540 119.800 -0.662 0.000 2.391 246 Q HA 0.323 4.663 4.340 -0.000 0.000 0.211 246 Q C 1.245 176.967 176.000 -0.464 0.000 0.908 246 Q CA 0.690 56.104 55.803 -0.648 0.000 0.920 246 Q CB -0.145 27.893 28.738 -1.168 0.000 1.056 246 Q HN 0.646 nan 8.270 nan 0.000 0.523 247 G N -0.236 108.305 108.800 -0.431 0.000 2.795 247 G HA2 0.187 4.147 3.960 -0.000 0.000 0.664 247 G HA3 0.187 4.147 3.960 -0.000 0.000 0.664 247 G C 0.025 174.800 174.900 -0.208 0.000 1.381 247 G CA -0.052 44.897 45.100 -0.252 0.000 0.853 247 G HN 0.746 nan 8.290 nan 0.000 0.545 248 G N -2.271 106.466 108.800 -0.105 0.000 2.359 248 G HA2 0.623 4.583 3.960 -0.000 0.000 0.314 248 G HA3 0.623 4.583 3.960 -0.000 0.000 0.314 248 G C -0.730 174.169 174.900 -0.002 0.000 1.364 248 G CA 0.525 45.598 45.100 -0.044 0.000 0.978 248 G HN 1.749 nan 8.290 nan 0.000 0.615 249 T N 0.479 115.050 114.554 0.028 0.000 2.786 249 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 249 T C -1.012 173.757 174.700 0.115 0.000 0.992 249 T CA -0.214 61.920 62.100 0.058 0.000 0.954 249 T CB 1.237 70.121 68.868 0.027 0.000 0.934 249 T HN 0.769 nan 8.240 nan 0.000 0.440 250 H N 1.803 120.882 119.070 0.016 0.000 2.689 250 H HA 0.339 4.894 4.556 -0.000 0.000 0.346 250 H C -0.732 174.681 175.328 0.140 0.000 1.037 250 H CA -1.099 54.960 56.048 0.018 0.000 1.234 250 H CB 0.256 30.069 29.762 0.085 0.000 1.572 250 H HN 0.669 nan 8.280 nan 0.000 0.524 251 Y N 3.151 123.265 120.300 -0.310 0.000 3.152 251 Y HA -0.263 4.287 4.550 -0.000 0.000 0.212 251 Y C 1.651 177.503 175.900 -0.079 0.000 1.198 251 Y CA 1.783 59.750 58.100 -0.221 0.000 1.220 251 Y CB -1.462 36.824 38.460 -0.290 0.000 1.326 251 Y HN 1.086 nan 8.280 nan 0.000 0.562 252 G N -2.221 106.610 108.800 0.051 0.000 2.179 252 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 252 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 252 G C -0.111 174.828 174.900 0.065 0.000 0.977 252 G CA -0.048 45.081 45.100 0.050 0.000 0.641 252 G HN 0.622 nan 8.290 nan 0.000 0.533 253 V N 1.373 121.346 119.914 0.098 0.000 2.394 253 V HA 0.657 4.777 4.120 -0.000 0.000 0.282 253 V C 0.493 176.634 176.094 0.080 0.000 1.031 253 V CA -0.284 62.072 62.300 0.093 0.000 0.881 253 V CB 1.756 33.653 31.823 0.123 0.000 0.982 253 V HN 0.288 nan 8.190 nan 0.000 0.451 254 S N 3.670 119.399 115.700 0.048 0.000 2.480 254 S HA 0.647 5.116 4.470 -0.000 0.000 0.286 254 S C -0.336 174.273 174.600 0.015 0.000 1.180 254 S CA -0.473 57.743 58.200 0.027 0.000 1.075 254 S CB 1.506 64.714 63.200 0.013 0.000 0.996 254 S HN 0.486 nan 8.310 nan 0.000 0.487 255 V N 3.925 123.835 119.914 -0.006 0.000 2.487 255 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 255 V C -0.260 175.800 176.094 -0.058 0.000 1.028 255 V CA -0.822 61.460 62.300 -0.030 0.000 0.860 255 V CB 1.853 33.647 31.823 -0.048 0.000 0.991 255 V HN 0.653 nan 8.190 nan 0.000 0.427 256 V N 3.966 123.847 119.914 -0.055 0.000 2.461 256 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 256 V C 1.124 177.159 176.094 -0.099 0.000 1.047 256 V CA -0.049 62.209 62.300 -0.070 0.000 0.955 256 V CB 1.246 33.036 31.823 -0.054 0.000 0.988 256 V HN 0.998 nan 8.190 nan 0.000 0.471 257 G N 3.911 112.633 108.800 -0.130 0.000 2.483 257 G HA2 0.417 4.376 3.960 -0.000 0.000 0.248 257 G HA3 0.417 4.376 3.960 -0.000 0.000 0.248 257 G C 0.552 175.372 174.900 -0.133 0.000 1.248 257 G CA -0.309 44.691 45.100 -0.166 0.000 0.838 257 G HN 0.980 nan 8.290 nan 0.000 0.566 258 I N -0.602 119.888 120.570 -0.132 0.000 4.154 258 I HA 0.557 4.727 4.170 -0.000 0.000 0.334 258 I C 0.809 176.861 176.117 -0.108 0.000 1.371 258 I CA 0.010 61.237 61.300 -0.123 0.000 1.110 258 I CB -0.068 37.848 38.000 -0.140 0.000 1.085 258 I HN 0.942 nan 8.210 nan 0.000 0.398 259 G N 1.825 110.558 108.800 -0.111 0.000 2.612 259 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 259 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 259 G C 0.002 174.868 174.900 -0.056 0.000 1.274 259 G CA -0.284 44.764 45.100 -0.087 0.000 0.849 259 G HN 0.239 nan 8.290 nan 0.000 0.595 260 R N -0.371 120.095 120.500 -0.057 0.000 2.075 260 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 260 R C 2.074 178.381 176.300 0.012 0.000 1.114 260 R CA 1.571 57.644 56.100 -0.045 0.000 0.972 260 R CB -0.214 29.975 30.300 -0.185 0.000 0.869 260 R HN 0.594 nan 8.270 nan 0.000 0.437 261 D N 0.793 121.204 120.400 0.017 0.000 2.104 261 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 261 D C 1.689 178.058 176.300 0.116 0.000 0.994 261 D CA 1.443 55.481 54.000 0.063 0.000 0.830 261 D CB -0.026 40.799 40.800 0.041 0.000 0.959 261 D HN 0.160 nan 8.370 nan 0.000 0.452 262 K N 0.062 120.517 120.400 0.092 0.000 2.057 262 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 262 K C 2.091 178.814 176.600 0.205 0.000 1.050 262 K CA 0.259 56.636 56.287 0.150 0.000 0.935 262 K CB -0.226 32.263 32.500 -0.018 0.000 0.715 262 K HN 0.013 nan 8.250 nan 0.000 0.439 263 L N 1.200 122.507 121.223 0.140 0.000 1.997 263 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 263 L C 2.169 179.206 176.870 0.279 0.000 1.074 263 L CA 2.368 57.317 54.840 0.182 0.000 0.763 263 L CB -1.112 40.979 42.059 0.053 0.000 0.890 263 L HN 0.234 nan 8.230 nan 0.000 0.434 264 G N -1.121 107.823 108.800 0.240 0.000 2.440 264 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 264 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 264 G C 1.709 176.976 174.900 0.612 0.000 1.154 264 G CA 1.001 46.354 45.100 0.421 0.000 0.767 264 G HN 0.443 nan 8.290 nan 0.000 0.552 265 K N -0.257 120.420 120.400 0.462 0.000 2.057 265 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 265 K C 2.474 179.313 176.600 0.398 0.000 1.049 265 K CA 0.866 57.409 56.287 0.426 0.000 0.931 265 K CB -0.209 32.482 32.500 0.317 0.000 0.714 265 K HN 0.334 nan 8.250 nan 0.000 0.440 266 I N -0.139 120.665 120.570 0.390 0.000 2.202 266 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 266 I C 1.915 178.186 176.117 0.256 0.000 1.091 266 I CA 1.309 62.788 61.300 0.299 0.000 1.368 266 I CB -0.183 37.995 38.000 0.297 0.000 1.058 266 I HN 0.038 nan 8.210 nan 0.000 0.410 267 F N -0.398 119.722 119.950 0.283 0.000 2.259 267 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 267 F C 2.405 178.422 175.800 0.362 0.000 1.088 267 F CA 1.331 59.509 58.000 0.297 0.000 1.358 267 F CB -0.622 38.522 39.000 0.240 0.000 1.040 267 F HN 0.035 nan 8.300 nan 0.000 0.505 268 Y N 0.636 121.206 120.300 0.450 0.000 2.200 268 Y HA -0.186 4.363 4.550 -0.000 0.000 0.290 268 Y C 2.701 178.623 175.900 0.036 0.000 1.137 268 Y CA 1.700 59.870 58.100 0.118 0.000 1.163 268 Y CB -0.357 37.979 38.460 -0.208 0.000 0.988 268 Y HN -0.093 nan 8.280 nan 0.000 0.518 269 R N 0.181 120.783 120.500 0.171 0.000 2.073 269 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 269 R C 2.411 178.690 176.300 -0.034 0.000 1.134 269 R CA 1.386 57.504 56.100 0.030 0.000 0.952 269 R CB -0.613 29.756 30.300 0.114 0.000 0.850 269 R HN 0.417 nan 8.270 nan 0.000 0.433 270 A N 1.103 123.946 122.820 0.039 0.000 1.883 270 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 270 A C 2.054 179.626 177.584 -0.020 0.000 1.186 270 A CA 1.508 53.576 52.037 0.052 0.000 0.624 270 A CB -0.730 18.200 19.000 -0.116 0.000 0.822 270 A HN 0.404 nan 8.150 nan 0.000 0.444 271 L N 0.344 121.529 121.223 -0.063 0.000 2.017 271 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 271 L C 2.594 179.328 176.870 -0.227 0.000 1.073 271 L CA 2.984 57.759 54.840 -0.109 0.000 0.745 271 L CB -0.740 41.251 42.059 -0.114 0.000 0.894 271 L HN 0.559 nan 8.230 nan 0.000 0.432 272 T N -4.645 109.679 114.554 -0.383 0.000 3.057 272 T HA 0.033 4.383 4.350 -0.000 0.000 0.254 272 T C 1.540 176.057 174.700 -0.305 0.000 1.094 272 T CA 0.420 62.289 62.100 -0.384 0.000 1.088 272 T CB 0.058 68.585 68.868 -0.569 0.000 0.934 272 T HN 0.425 nan 8.240 nan 0.000 0.497 273 Q N -0.978 118.608 119.800 -0.358 0.000 2.369 273 Q HA 0.228 4.568 4.340 -0.000 0.000 0.254 273 Q C 0.683 176.338 176.000 -0.575 0.000 0.858 273 Q CA 0.484 55.964 55.803 -0.539 0.000 0.961 273 Q CB 0.517 28.764 28.738 -0.818 0.000 1.119 273 Q HN 0.610 nan 8.270 nan 0.000 0.538 274 Y N -0.188 120.058 120.300 -0.089 0.000 2.452 274 Y HA 0.301 4.851 4.550 -0.000 0.000 0.262 274 Y C 0.881 176.738 175.900 -0.072 0.000 1.089 274 Y CA -0.315 57.738 58.100 -0.078 0.000 1.262 274 Y CB 0.878 39.285 38.460 -0.088 0.000 1.236 274 Y HN -0.118 nan 8.280 nan 0.000 0.512 275 L N 1.360 122.617 121.223 0.056 0.000 2.395 275 L HA 0.361 4.701 4.340 -0.000 0.000 0.269 275 L C 0.641 177.513 176.870 0.003 0.000 1.133 275 L CA -0.177 54.678 54.840 0.025 0.000 0.812 275 L CB 1.063 43.129 42.059 0.012 0.000 1.125 275 L HN 0.157 nan 8.230 nan 0.000 0.452 276 T N -1.561 112.997 114.554 0.005 0.000 2.858 276 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 276 T C -2.238 172.459 174.700 -0.005 0.000 1.052 276 T CA -1.834 60.264 62.100 -0.004 0.000 1.009 276 T CB 1.804 70.672 68.868 0.001 0.000 1.241 276 T HN 0.213 nan 8.240 nan 0.000 0.542 277 P HA -0.051 nan 4.420 nan 0.000 0.217 277 P C 1.194 178.492 177.300 -0.003 0.000 1.148 277 P CA 1.471 64.565 63.100 -0.010 0.000 0.828 277 P CB -0.120 31.577 31.700 -0.005 0.000 0.783 278 T N -5.817 108.739 114.554 0.003 0.000 3.176 278 T HA 0.259 4.609 4.350 -0.000 0.000 0.263 278 T C 0.523 175.233 174.700 0.017 0.000 1.021 278 T CA -0.406 61.700 62.100 0.009 0.000 0.905 278 T CB -0.693 68.179 68.868 0.006 0.000 1.057 278 T HN -0.194 nan 8.240 nan 0.000 0.558 279 S N 3.866 119.580 115.700 0.022 0.000 2.558 279 S HA 0.283 4.753 4.470 -0.000 0.000 0.288 279 S C 0.590 175.232 174.600 0.070 0.000 1.318 279 S CA -0.391 57.831 58.200 0.036 0.000 1.056 279 S CB 0.137 63.360 63.200 0.038 0.000 0.853 279 S HN 0.889 nan 8.310 nan 0.000 0.505 280 N N 0.833 119.576 118.700 0.073 0.000 3.002 280 N HA 0.423 5.163 4.740 -0.000 0.000 0.331 280 N C 0.311 175.967 175.510 0.244 0.000 1.384 280 N CA -0.953 52.176 53.050 0.132 0.000 0.780 280 N CB -0.362 38.152 38.487 0.044 0.000 1.492 280 N HN 0.280 nan 8.380 nan 0.000 0.608 281 F N -0.197 119.766 119.950 0.022 0.000 2.126 281 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 281 F C 2.709 178.440 175.800 -0.115 0.000 1.096 281 F CA 1.198 59.200 58.000 0.003 0.000 1.255 281 F CB -1.165 37.846 39.000 0.018 0.000 0.997 281 F HN 0.586 nan 8.300 nan 0.000 0.479 282 S N -0.593 115.134 115.700 0.045 0.000 2.402 282 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 282 S C 1.883 176.411 174.600 -0.121 0.000 1.021 282 S CA 1.246 59.390 58.200 -0.094 0.000 0.974 282 S CB -0.192 62.954 63.200 -0.091 0.000 0.800 282 S HN 0.506 nan 8.310 nan 0.000 0.484 283 Q N -0.044 119.718 119.800 -0.063 0.000 2.245 283 Q HA 0.060 4.400 4.340 -0.000 0.000 0.201 283 Q C 2.080 178.004 176.000 -0.126 0.000 0.955 283 Q CA 0.957 56.708 55.803 -0.086 0.000 0.870 283 Q CB -0.221 28.496 28.738 -0.035 0.000 0.945 283 Q HN 0.486 nan 8.270 nan 0.000 0.461 284 L N 1.120 122.282 121.223 -0.102 0.000 2.046 284 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 284 L C 2.334 178.959 176.870 -0.409 0.000 1.077 284 L CA 1.809 56.560 54.840 -0.149 0.000 0.747 284 L CB -0.398 41.654 42.059 -0.012 0.000 0.896 284 L HN 0.059 nan 8.230 nan 0.000 0.432 285 R N -0.380 119.727 120.500 -0.656 0.000 2.083 285 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 285 R C 2.115 178.067 176.300 -0.580 0.000 1.137 285 R CA 1.595 57.028 56.100 -1.111 0.000 0.951 285 R CB -0.475 29.232 30.300 -0.987 0.000 0.851 285 R HN 0.502 nan 8.270 nan 0.000 0.434 286 A N 0.673 123.267 122.820 -0.376 0.000 1.930 286 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 286 A C 2.362 179.760 177.584 -0.310 0.000 1.175 286 A CA 1.550 53.416 52.037 -0.286 0.000 0.627 286 A CB -0.679 18.191 19.000 -0.217 0.000 0.815 286 A HN 0.568 nan 8.150 nan 0.000 0.443 287 A N -0.101 122.545 122.820 -0.290 0.000 1.902 287 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 287 A C 2.488 179.912 177.584 -0.266 0.000 1.181 287 A CA 2.054 53.924 52.037 -0.279 0.000 0.623 287 A CB -0.951 17.984 19.000 -0.108 0.000 0.818 287 A HN 1.021 nan 8.150 nan 0.000 0.443 288 A N -0.708 121.936 122.820 -0.293 0.000 1.930 288 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 288 A C 2.212 179.709 177.584 -0.146 0.000 1.175 288 A CA 1.597 53.480 52.037 -0.256 0.000 0.627 288 A CB -0.807 18.028 19.000 -0.275 0.000 0.815 288 A HN 0.349 nan 8.150 nan 0.000 0.443 289 V N -0.049 119.757 119.914 -0.180 0.000 2.295 289 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 289 V C 2.761 178.782 176.094 -0.122 0.000 1.049 289 V CA 2.380 64.611 62.300 -0.115 0.000 1.024 289 V CB -0.708 31.033 31.823 -0.136 0.000 0.648 289 V HN 0.723 nan 8.190 nan 0.000 0.447 290 Q N 0.360 120.024 119.800 -0.227 0.000 2.124 290 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 290 Q C 2.274 178.178 176.000 -0.161 0.000 0.977 290 Q CA 2.313 57.944 55.803 -0.287 0.000 0.850 290 Q CB -0.415 27.953 28.738 -0.617 0.000 0.901 290 Q HN 0.620 nan 8.270 nan 0.000 0.429 291 S N 0.123 115.769 115.700 -0.089 0.000 2.345 291 S HA -0.100 4.370 4.470 -0.000 0.000 0.220 291 S C 1.966 176.602 174.600 0.059 0.000 1.031 291 S CA 1.026 59.280 58.200 0.090 0.000 0.996 291 S CB -0.711 62.555 63.200 0.110 0.000 0.882 291 S HN 0.613 nan 8.310 nan 0.000 0.445 292 A N 1.277 124.144 122.820 0.078 0.000 1.940 292 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 292 A C 2.301 179.963 177.584 0.130 0.000 1.176 292 A CA 2.056 54.207 52.037 0.191 0.000 0.631 292 A CB -1.317 17.807 19.000 0.206 0.000 0.814 292 A HN 0.477 nan 8.150 nan 0.000 0.446 293 T N 0.275 114.857 114.554 0.048 0.000 2.708 293 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 293 T C 1.535 176.233 174.700 -0.004 0.000 1.037 293 T CA 1.588 63.702 62.100 0.022 0.000 1.146 293 T CB -0.458 68.400 68.868 -0.018 0.000 0.865 293 T HN 0.492 nan 8.240 nan 0.000 0.435 294 D N 1.112 121.505 120.400 -0.012 0.000 2.116 294 D HA -0.050 4.590 4.640 -0.000 0.000 0.193 294 D C 2.068 178.307 176.300 -0.102 0.000 0.998 294 D CA 0.962 54.951 54.000 -0.020 0.000 0.836 294 D CB -0.366 40.456 40.800 0.036 0.000 0.951 294 D HN 0.330 nan 8.370 nan 0.000 0.449 295 L N -1.336 119.755 121.223 -0.220 0.000 2.162 295 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 295 L C 1.320 177.791 176.870 -0.665 0.000 1.086 295 L CA 0.804 55.322 54.840 -0.536 0.000 0.778 295 L CB -0.050 41.461 42.059 -0.914 0.000 0.928 295 L HN 0.063 nan 8.230 nan 0.000 0.446 296 Y N -0.732 119.587 120.300 0.032 0.000 2.527 296 Y HA 0.506 5.056 4.550 -0.000 0.000 0.247 296 Y C 0.952 176.861 175.900 0.016 0.000 1.138 296 Y CA -0.249 57.865 58.100 0.024 0.000 1.228 296 Y CB 0.498 38.973 38.460 0.025 0.000 1.252 296 Y HN 0.059 nan 8.280 nan 0.000 0.531 297 G N 0.552 109.409 108.800 0.094 0.000 2.785 297 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 297 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 297 G C 0.643 175.582 174.900 0.064 0.000 1.155 297 G CA -0.175 44.964 45.100 0.063 0.000 0.760 297 G HN 0.421 nan 8.290 nan 0.000 0.624 298 S N -0.850 114.870 115.700 0.034 0.000 2.507 298 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 298 S C 1.887 176.501 174.600 0.024 0.000 0.988 298 S CA 2.098 60.312 58.200 0.023 0.000 0.944 298 S CB -0.107 63.095 63.200 0.005 0.000 0.762 298 S HN 2.220 nan 8.310 nan 0.000 0.526 299 T N -0.138 114.433 114.554 0.029 0.000 3.174 299 T HA 0.351 4.700 4.350 -0.000 0.000 0.269 299 T C 0.513 175.231 174.700 0.030 0.000 1.017 299 T CA -0.071 62.043 62.100 0.024 0.000 0.899 299 T CB -0.248 68.631 68.868 0.017 0.000 1.077 299 T HN 0.436 nan 8.240 nan 0.000 0.552 300 S N 0.805 116.534 115.700 0.049 0.000 2.600 300 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 300 S C 1.282 175.892 174.600 0.017 0.000 1.325 300 S CA -0.531 57.698 58.200 0.047 0.000 1.002 300 S CB 1.273 64.534 63.200 0.102 0.000 0.921 300 S HN 0.231 nan 8.310 nan 0.000 0.554 301 Q N 0.651 120.445 119.800 -0.011 0.000 2.170 301 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 301 Q C 1.599 177.572 176.000 -0.044 0.000 0.976 301 Q CA 1.950 57.735 55.803 -0.030 0.000 0.858 301 Q CB -0.573 28.135 28.738 -0.051 0.000 0.907 301 Q HN 0.847 nan 8.270 nan 0.000 0.433 302 E N -0.772 119.381 120.200 -0.078 0.000 2.038 302 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 302 E C 1.992 178.604 176.600 0.020 0.000 1.000 302 E CA 1.591 57.934 56.400 -0.095 0.000 0.803 302 E CB -0.461 29.080 29.700 -0.265 0.000 0.750 302 E HN 0.187 nan 8.360 nan 0.000 0.448 303 V N 1.038 120.990 119.914 0.063 0.000 2.332 303 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 303 V C 2.212 178.331 176.094 0.041 0.000 1.055 303 V CA 1.918 64.256 62.300 0.063 0.000 1.038 303 V CB -0.920 30.938 31.823 0.058 0.000 0.651 303 V HN 0.379 nan 8.190 nan 0.000 0.450 304 A N -0.523 122.312 122.820 0.025 0.000 1.902 304 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 304 A C 2.486 180.085 177.584 0.025 0.000 1.181 304 A CA 2.332 54.381 52.037 0.020 0.000 0.623 304 A CB -0.756 18.249 19.000 0.008 0.000 0.818 304 A HN 0.512 nan 8.150 nan 0.000 0.443 305 S N -0.501 115.206 115.700 0.012 0.000 2.382 305 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 305 S C 1.866 176.493 174.600 0.046 0.000 1.027 305 S CA 1.377 59.582 58.200 0.007 0.000 0.991 305 S CB -0.428 62.756 63.200 -0.027 0.000 0.823 305 S HN 0.349 nan 8.310 nan 0.000 0.469 306 V N 1.800 121.766 119.914 0.087 0.000 2.343 306 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 306 V C 2.218 178.458 176.094 0.243 0.000 1.051 306 V CA 1.644 64.055 62.300 0.185 0.000 1.036 306 V CB -0.525 31.410 31.823 0.187 0.000 0.654 306 V HN 0.425 nan 8.190 nan 0.000 0.451 307 K N -0.565 119.919 120.400 0.140 0.000 2.057 307 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 307 K C 2.342 179.021 176.600 0.131 0.000 1.050 307 K CA 1.174 57.538 56.287 0.129 0.000 0.935 307 K CB -0.225 32.311 32.500 0.059 0.000 0.715 307 K HN 0.395 nan 8.250 nan 0.000 0.439 308 Q N 0.233 120.085 119.800 0.086 0.000 2.124 308 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 308 Q C 2.243 178.286 176.000 0.071 0.000 0.977 308 Q CA 1.536 57.380 55.803 0.069 0.000 0.850 308 Q CB -0.253 28.509 28.738 0.039 0.000 0.901 308 Q HN 0.336 nan 8.270 nan 0.000 0.429 309 A N 0.264 123.109 122.820 0.043 0.000 1.877 309 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 309 A C 1.892 179.434 177.584 -0.070 0.000 1.186 309 A CA 1.255 53.263 52.037 -0.048 0.000 0.620 309 A CB -0.824 18.090 19.000 -0.142 0.000 0.822 309 A HN 0.271 nan 8.150 nan 0.000 0.443 310 F N 0.469 120.431 119.950 0.019 0.000 2.186 310 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 310 F C 2.080 177.880 175.800 -0.001 0.000 1.090 310 F CA 1.504 59.502 58.000 -0.003 0.000 1.307 310 F CB -0.281 38.703 39.000 -0.026 0.000 1.019 310 F HN 0.188 nan 8.300 nan 0.000 0.489 311 D N 0.145 120.652 120.400 0.179 0.000 2.117 311 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 311 D C 2.336 178.716 176.300 0.133 0.000 0.987 311 D CA 1.410 55.483 54.000 0.122 0.000 0.829 311 D CB -0.569 40.291 40.800 0.100 0.000 0.961 311 D HN 0.233 nan 8.370 nan 0.000 0.460 312 A N 0.512 123.421 122.820 0.147 0.000 2.019 312 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 312 A C 2.151 179.924 177.584 0.315 0.000 1.164 312 A CA 1.545 53.724 52.037 0.236 0.000 0.644 312 A CB -0.373 18.773 19.000 0.244 0.000 0.805 312 A HN 0.252 nan 8.150 nan 0.000 0.449 313 V N -4.147 115.861 119.914 0.156 0.000 3.596 313 V HA 0.550 4.670 4.120 -0.000 0.000 0.289 313 V C 1.202 177.071 176.094 -0.375 0.000 1.336 313 V CA 0.532 62.849 62.300 0.028 0.000 1.137 313 V CB -0.828 31.012 31.823 0.029 0.000 0.966 313 V HN 1.414 nan 8.190 nan 0.000 0.428 314 G N 0.107 108.774 108.800 -0.222 0.000 2.136 314 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 314 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 314 G C -0.015 174.819 174.900 -0.109 0.000 0.989 314 G CA 0.051 45.002 45.100 -0.249 0.000 0.682 314 G HN 0.857 nan 8.290 nan 0.000 0.522 315 V N 0.592 120.479 119.914 -0.045 0.000 2.333 315 V HA 0.585 4.705 4.120 -0.000 0.000 0.274 315 V C 0.527 176.584 176.094 -0.062 0.000 1.028 315 V CA -0.296 61.943 62.300 -0.101 0.000 0.851 315 V CB 1.361 33.249 31.823 0.109 0.000 1.000 315 V HN 0.322 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.320 120.400 -0.133 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 316 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543