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 1jdf_1_D DATA FIRST_RESID 5 DATA SEQUENCE FTTPVVTEMQ VIPVAGHDSM LMNLSGAHAP FFTRNIVIIK DNSGHTGVGE DATA SEQUENCE IPGGEKIRKT LEDAIPLVVG KTLGEYKNVL TLVRNTFADR DAGGRGLQTF DATA SEQUENCE DLRTTIHVVT GIEAAMLDLL GQHLGVNVAS LLGDGQQRSE VEMLGYLFFV DATA SEQUENCE GNRKATPLPY QSQPDDSCDW YRLRHEEAMT PDAVVRLAEA AYEKYGFNDF DATA SEQUENCE KLKGGVLAGE EEAESIVALA QRFPQARITL DPNGAWSLNE AIKIGKYLKG DATA SEQUENCE SLAYAEDPCG AEQGFSGREV MAEFRRATGL PTATNMIATD WRQMGHTLSL DATA SEQUENCE QSVDIPLADP HFWTMQGSVR VAQMCHEFGL TWGSHSDNHF DISLAMFTHV DATA SEQUENCE AAAAPGKITA IDTHWIWQEG NQRLTKEPFE IKGGLVQVPE KPGLGVEIDM DATA SEQUENCE DQVMKAHELY QKHGLGARDD AMGMQYLIPG WTFDNKRPCM VR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.854 175.800 0.089 0.000 0.967 5 F CA 0.000 58.033 58.000 0.055 0.000 1.383 5 F CB 0.000 39.023 39.000 0.038 0.000 1.145 6 T N 0.458 115.130 114.554 0.198 0.000 2.748 6 T HA 0.527 4.892 4.350 0.024 0.000 0.304 6 T C 0.647 175.443 174.700 0.161 0.000 1.041 6 T CA 0.574 62.760 62.100 0.144 0.000 1.033 6 T CB 0.267 69.179 68.868 0.073 0.000 0.995 6 T HN 0.164 nan 8.240 nan 0.000 0.536 7 T N 0.727 115.308 114.554 0.045 0.000 2.807 7 T HA 0.637 5.002 4.350 0.024 0.000 0.279 7 T C -2.894 171.702 174.700 -0.173 0.000 0.993 7 T CA -1.712 60.301 62.100 -0.144 0.000 0.970 7 T CB 1.158 69.974 68.868 -0.086 0.000 0.950 7 T HN 0.396 nan 8.240 nan 0.000 0.441 8 P HA 0.293 nan 4.420 nan 0.000 0.269 8 P C -0.973 176.271 177.300 -0.094 0.000 1.211 8 P CA -0.494 62.512 63.100 -0.155 0.000 0.781 8 P CB 0.417 32.021 31.700 -0.159 0.000 0.877 9 V N 2.156 122.037 119.914 -0.054 0.000 2.638 9 V HA 0.140 4.275 4.120 0.024 0.000 0.306 9 V C -0.060 176.023 176.094 -0.018 0.000 1.052 9 V CA -0.894 61.389 62.300 -0.028 0.000 0.885 9 V CB 2.149 33.961 31.823 -0.020 0.000 0.999 9 V HN 0.226 nan 8.190 nan 0.000 0.424 10 V N 4.585 124.496 119.914 -0.005 0.000 2.475 10 V HA 0.015 4.149 4.120 0.024 0.000 0.292 10 V C 1.683 177.777 176.094 -0.000 0.000 1.003 10 V CA 1.238 63.539 62.300 0.002 0.000 1.120 10 V CB 0.685 32.517 31.823 0.014 0.000 0.937 10 V HN 1.160 nan 8.190 nan 0.000 0.476 11 T N 1.525 116.077 114.554 -0.004 0.000 3.035 11 T HA 0.148 4.512 4.350 0.024 0.000 0.259 11 T C 0.365 175.063 174.700 -0.004 0.000 1.078 11 T CA 0.517 62.614 62.100 -0.006 0.000 1.132 11 T CB 0.090 68.951 68.868 -0.012 0.000 0.900 11 T HN 0.847 nan 8.240 nan 0.000 0.480 12 E N -0.291 119.908 120.200 -0.002 0.000 2.396 12 E HA 0.592 4.956 4.350 0.024 0.000 0.280 12 E C -1.596 175.003 176.600 -0.001 0.000 1.065 12 E CA -1.132 55.267 56.400 -0.003 0.000 0.831 12 E CB 1.449 31.144 29.700 -0.008 0.000 1.272 12 E HN 0.204 nan 8.360 nan 0.000 0.443 13 M N 1.751 121.349 119.600 -0.003 0.000 2.433 13 M HA 0.337 4.831 4.480 0.024 0.000 0.290 13 M C -2.104 174.187 176.300 -0.016 0.000 1.173 13 M CA -0.300 54.998 55.300 -0.004 0.000 0.905 13 M CB 2.591 35.196 32.600 0.009 0.000 1.692 13 M HN 0.721 nan 8.290 nan 0.000 0.462 14 Q N 2.970 122.754 119.800 -0.027 0.000 2.379 14 Q HA 0.690 5.044 4.340 0.024 0.000 0.278 14 Q C -2.305 173.661 176.000 -0.057 0.000 1.068 14 Q CA -0.742 55.033 55.803 -0.047 0.000 0.816 14 Q CB 3.202 31.903 28.738 -0.060 0.000 1.387 14 Q HN 0.686 nan 8.270 nan 0.000 0.413 15 V N 5.355 125.225 119.914 -0.074 0.000 2.487 15 V HA 0.620 4.755 4.120 0.024 0.000 0.298 15 V C -1.331 174.681 176.094 -0.136 0.000 1.028 15 V CA -0.475 61.773 62.300 -0.085 0.000 0.860 15 V CB 1.472 33.255 31.823 -0.068 0.000 0.991 15 V HN 0.771 nan 8.190 nan 0.000 0.427 16 I N 9.246 129.718 120.570 -0.162 0.000 2.439 16 I HA 0.455 4.639 4.170 0.024 0.000 0.285 16 I C -2.503 173.472 176.117 -0.237 0.000 1.021 16 I CA -1.957 59.196 61.300 -0.245 0.000 1.091 16 I CB 2.627 40.458 38.000 -0.281 0.000 1.242 16 I HN 0.472 nan 8.210 nan 0.000 0.439 17 P HA 0.198 nan 4.420 nan 0.000 0.281 17 P C -0.696 176.328 177.300 -0.460 0.000 1.252 17 P CA -0.100 62.667 63.100 -0.554 0.000 0.778 17 P CB 1.660 32.735 31.700 -1.042 0.000 0.895 18 V N 0.320 120.059 119.914 -0.290 0.000 3.126 18 V HA 0.997 5.132 4.120 0.024 0.000 0.314 18 V C -0.860 175.273 176.094 0.066 0.000 1.138 18 V CA -1.381 60.868 62.300 -0.085 0.000 1.034 18 V CB 1.691 33.421 31.823 -0.156 0.000 1.075 18 V HN 0.707 nan 8.190 nan 0.000 0.442 19 A N 0.394 123.241 122.820 0.046 0.000 2.469 19 A HA 1.066 5.400 4.320 0.024 0.000 0.299 19 A C -0.085 177.447 177.584 -0.087 0.000 1.098 19 A CA -0.177 51.817 52.037 -0.072 0.000 0.737 19 A CB 1.678 20.614 19.000 -0.107 0.000 1.312 19 A HN 2.154 nan 8.150 nan 0.000 0.414 20 G N -0.773 107.788 108.800 -0.398 0.000 2.766 20 G HA2 0.603 4.577 3.960 0.024 0.000 0.288 20 G HA3 0.603 4.577 3.960 0.024 0.000 0.288 20 G C -1.557 173.349 174.900 0.011 0.000 1.408 20 G CA -0.632 44.410 45.100 -0.096 0.000 0.852 20 G HN 0.816 nan 8.290 nan 0.000 0.487 21 H N -0.512 118.795 119.070 0.394 0.000 2.472 21 H HA 0.650 5.221 4.556 0.024 0.000 0.335 21 H C -0.762 174.761 175.328 0.324 0.000 1.136 21 H CA -0.140 56.095 56.048 0.312 0.000 1.264 21 H CB 2.044 31.925 29.762 0.197 0.000 1.486 21 H HN 0.458 nan 8.280 nan 0.000 0.517 22 D N -0.104 120.463 120.400 0.279 0.000 2.552 22 D HA 0.373 5.028 4.640 0.024 0.000 0.239 22 D C -0.545 175.856 176.300 0.168 0.000 1.139 22 D CA -0.577 53.525 54.000 0.169 0.000 0.914 22 D CB 1.799 42.657 40.800 0.096 0.000 1.461 22 D HN 0.453 nan 8.370 nan 0.000 0.462 23 S N 0.461 116.194 115.700 0.055 0.000 2.681 23 S HA 0.267 4.752 4.470 0.024 0.000 0.270 23 S C 0.602 175.123 174.600 -0.130 0.000 1.209 23 S CA -0.665 57.544 58.200 0.015 0.000 0.988 23 S CB 0.724 63.869 63.200 -0.091 0.000 1.006 23 S HN 0.575 nan 8.310 nan 0.000 0.558 24 M N 2.656 122.048 119.600 -0.346 0.000 3.596 24 M HA 0.221 4.715 4.480 0.024 0.000 0.219 24 M C -1.269 174.775 176.300 -0.426 0.000 1.471 24 M CA -0.111 54.912 55.300 -0.460 0.000 1.644 24 M CB -0.954 31.114 32.600 -0.886 0.000 1.083 24 M HN 0.437 nan 8.290 nan 0.000 0.579 25 L N 3.646 124.495 121.223 -0.624 0.000 2.462 25 L HA 0.162 4.517 4.340 0.024 0.000 0.272 25 L C 0.109 176.670 176.870 -0.514 0.000 1.166 25 L CA -0.102 54.192 54.840 -0.909 0.000 0.880 25 L CB 0.292 41.168 42.059 -1.972 0.000 1.142 25 L HN 0.491 nan 8.230 nan 0.000 0.473 26 M N 4.058 123.560 119.600 -0.165 0.000 2.277 26 M HA 0.369 4.863 4.480 0.024 0.000 0.350 26 M C -0.204 176.194 176.300 0.163 0.000 1.180 26 M CA -0.219 55.085 55.300 0.007 0.000 1.103 26 M CB 0.970 33.610 32.600 0.066 0.000 1.577 26 M HN 0.757 nan 8.290 nan 0.000 0.459 27 N N 0.254 119.050 118.700 0.159 0.000 3.179 27 N HA 0.341 5.096 4.740 0.024 0.000 0.250 27 N C -0.083 175.572 175.510 0.242 0.000 1.507 27 N CA -0.918 52.271 53.050 0.231 0.000 0.883 27 N CB 1.072 39.746 38.487 0.311 0.000 1.435 27 N HN 0.293 nan 8.380 nan 0.000 0.532 28 L N 0.414 121.800 121.223 0.272 0.000 2.081 28 L HA -0.002 4.353 4.340 0.024 0.000 0.212 28 L C 1.690 178.889 176.870 0.549 0.000 1.080 28 L CA 1.932 56.993 54.840 0.368 0.000 0.754 28 L CB -0.780 41.475 42.059 0.326 0.000 0.893 28 L HN 0.769 nan 8.230 nan 0.000 0.433 29 S N -0.750 115.183 115.700 0.389 0.000 2.522 29 S HA 0.331 4.815 4.470 0.024 0.000 0.227 29 S C 0.951 175.761 174.600 0.350 0.000 0.986 29 S CA 0.554 58.918 58.200 0.273 0.000 0.929 29 S CB -0.203 63.081 63.200 0.140 0.000 0.769 29 S HN 0.855 nan 8.310 nan 0.000 0.529 30 G N 0.570 109.473 108.800 0.173 0.000 2.178 30 G HA2 0.325 4.300 3.960 0.024 0.000 0.147 30 G HA3 0.325 4.300 3.960 0.024 0.000 0.147 30 G C -1.229 173.586 174.900 -0.142 0.000 1.245 30 G CA -0.356 44.589 45.100 -0.257 0.000 1.275 30 G HN 0.727 nan 8.290 nan 0.000 0.491 31 A N -0.250 122.487 122.820 -0.138 0.000 2.356 31 A HA 0.793 5.127 4.320 0.024 0.000 0.310 31 A C -0.310 177.319 177.584 0.076 0.000 1.075 31 A CA -0.351 51.654 52.037 -0.054 0.000 0.746 31 A CB 0.565 19.501 19.000 -0.107 0.000 1.221 31 A HN 0.826 nan 8.150 nan 0.000 0.443 32 H N 1.083 120.080 119.070 -0.122 0.000 2.897 32 H HA 0.280 4.850 4.556 0.024 0.000 0.347 32 H C 1.025 176.353 175.328 -0.000 0.000 1.068 32 H CA 0.366 56.342 56.048 -0.119 0.000 1.426 32 H CB 1.022 30.646 29.762 -0.229 0.000 1.410 32 H HN 0.861 nan 8.280 nan 0.000 0.597 33 A N 4.710 127.546 122.820 0.026 0.000 2.313 33 A HA 0.118 4.452 4.320 0.024 0.000 0.261 33 A C -1.382 176.044 177.584 -0.265 0.000 1.090 33 A CA -1.334 50.649 52.037 -0.089 0.000 0.807 33 A CB 0.065 18.998 19.000 -0.111 0.000 1.055 33 A HN 0.542 nan 8.150 nan 0.000 0.492 34 P HA -0.052 nan 4.420 nan 0.000 0.221 34 P C -0.519 176.233 177.300 -0.913 0.000 1.145 34 P CA 1.291 63.688 63.100 -1.171 0.000 0.795 34 P CB -0.012 30.686 31.700 -1.670 0.000 0.775 35 F N -1.155 118.654 119.950 -0.236 0.000 2.540 35 F HA 0.441 4.982 4.527 0.024 0.000 0.317 35 F C 0.146 175.899 175.800 -0.079 0.000 1.104 35 F CA -1.643 56.238 58.000 -0.198 0.000 0.913 35 F CB 0.907 39.707 39.000 -0.334 0.000 1.170 35 F HN -0.257 nan 8.300 nan 0.000 0.450 36 F N -0.353 119.608 119.950 0.018 0.000 2.541 36 F HA 0.942 5.483 4.527 0.024 0.000 0.331 36 F C -0.309 175.514 175.800 0.038 0.000 1.057 36 F CA -1.103 56.858 58.000 -0.065 0.000 0.975 36 F CB 1.271 40.174 39.000 -0.161 0.000 1.246 36 F HN 0.477 nan 8.300 nan 0.000 0.484 37 T N 0.144 114.697 114.554 -0.002 0.000 2.907 37 T HA 0.837 5.202 4.350 0.024 0.000 0.292 37 T C -0.715 174.054 174.700 0.115 0.000 1.043 37 T CA -1.045 61.070 62.100 0.025 0.000 1.003 37 T CB 2.177 71.164 68.868 0.198 0.000 1.084 37 T HN 0.798 nan 8.240 nan 0.000 0.483 38 R N 1.122 121.695 120.500 0.122 0.000 2.817 38 R HA 0.500 4.855 4.340 0.024 0.000 0.268 38 R C -1.326 174.998 176.300 0.039 0.000 1.027 38 R CA -0.859 55.330 56.100 0.149 0.000 0.928 38 R CB 1.657 32.154 30.300 0.327 0.000 1.228 38 R HN 0.814 nan 8.270 nan 0.000 0.469 39 N N 0.400 119.121 118.700 0.035 0.000 2.372 39 N HA 0.426 5.180 4.740 0.024 0.000 0.285 39 N C -0.729 174.782 175.510 0.001 0.000 1.008 39 N CA -0.558 52.475 53.050 -0.028 0.000 0.880 39 N CB 1.509 39.985 38.487 -0.019 0.000 1.239 39 N HN 0.235 nan 8.380 nan 0.000 0.484 40 I N 2.431 122.972 120.570 -0.048 0.000 2.392 40 I HA 0.381 4.565 4.170 0.024 0.000 0.295 40 I C -0.175 175.917 176.117 -0.041 0.000 0.985 40 I CA -0.790 60.487 61.300 -0.038 0.000 1.221 40 I CB 1.384 39.335 38.000 -0.082 0.000 1.366 40 I HN 0.194 nan 8.210 nan 0.000 0.467 41 V N 7.332 127.236 119.914 -0.016 0.000 2.459 41 V HA 0.521 4.656 4.120 0.024 0.000 0.295 41 V C 0.020 176.102 176.094 -0.020 0.000 1.029 41 V CA -0.510 61.782 62.300 -0.014 0.000 0.874 41 V CB 2.268 34.099 31.823 0.012 0.000 0.985 41 V HN 0.448 nan 8.190 nan 0.000 0.438 42 I N 6.086 126.641 120.570 -0.026 0.000 2.468 42 I HA 0.532 4.716 4.170 0.024 0.000 0.285 42 I C -0.814 175.295 176.117 -0.015 0.000 1.039 42 I CA -0.245 61.040 61.300 -0.024 0.000 1.074 42 I CB 1.815 39.792 38.000 -0.037 0.000 1.228 42 I HN 0.421 nan 8.210 nan 0.000 0.436 43 I N 5.837 126.404 120.570 -0.005 0.000 2.646 43 I HA 0.490 4.675 4.170 0.024 0.000 0.299 43 I C -0.457 175.663 176.117 0.006 0.000 1.036 43 I CA -0.785 60.516 61.300 0.002 0.000 1.074 43 I CB 2.320 40.326 38.000 0.010 0.000 1.258 43 I HN 0.458 nan 8.210 nan 0.000 0.430 44 K N 3.100 123.504 120.400 0.007 0.000 2.385 44 K HA 0.507 4.842 4.320 0.024 0.000 0.248 44 K C -1.654 174.951 176.600 0.008 0.000 0.955 44 K CA -0.911 55.383 56.287 0.012 0.000 0.816 44 K CB 2.258 34.760 32.500 0.003 0.000 1.250 44 K HN 0.621 nan 8.250 nan 0.000 0.434 45 D N -0.420 119.986 120.400 0.010 0.000 2.423 45 D HA 0.050 4.705 4.640 0.024 0.000 0.235 45 D C 0.199 176.481 176.300 -0.031 0.000 1.011 45 D CA -0.820 53.175 54.000 -0.008 0.000 0.963 45 D CB 0.545 41.343 40.800 -0.005 0.000 1.349 45 D HN 0.471 nan 8.370 nan 0.000 0.508 46 N N -0.653 118.023 118.700 -0.040 0.000 2.617 46 N HA -0.090 4.664 4.740 0.024 0.000 0.198 46 N C 0.583 176.047 175.510 -0.075 0.000 1.317 46 N CA 0.541 53.562 53.050 -0.048 0.000 0.892 46 N CB -0.430 38.035 38.487 -0.037 0.000 1.041 46 N HN 0.528 nan 8.380 nan 0.000 0.450 47 S N -0.911 114.722 115.700 -0.111 0.000 2.539 47 S HA 0.477 4.962 4.470 0.024 0.000 0.221 47 S C 1.435 175.839 174.600 -0.326 0.000 0.987 47 S CA 0.141 58.221 58.200 -0.199 0.000 0.929 47 S CB 0.068 63.148 63.200 -0.200 0.000 0.832 47 S HN 0.546 nan 8.310 nan 0.000 0.492 48 G N 0.711 109.388 108.800 -0.204 0.000 2.195 48 G HA2 -0.169 3.805 3.960 0.024 0.000 0.246 48 G HA3 -0.169 3.805 3.960 0.024 0.000 0.246 48 G C 0.064 174.909 174.900 -0.091 0.000 0.984 48 G CA 0.107 45.113 45.100 -0.158 0.000 0.633 48 G HN 0.606 nan 8.290 nan 0.000 0.525 49 H N 0.716 119.786 119.070 -0.001 0.000 2.551 49 H HA 0.620 5.190 4.556 0.024 0.000 0.358 49 H C 0.048 175.371 175.328 -0.009 0.000 1.151 49 H CA 0.737 56.784 56.048 -0.001 0.000 1.374 49 H CB 1.115 30.881 29.762 0.007 0.000 1.473 49 H HN 0.123 nan 8.280 nan 0.000 0.574 50 T N 1.465 116.097 114.554 0.130 0.000 2.848 50 T HA 0.506 4.871 4.350 0.024 0.000 0.285 50 T C 0.375 175.089 174.700 0.023 0.000 0.995 50 T CA -0.817 61.315 62.100 0.053 0.000 0.970 50 T CB 1.589 70.475 68.868 0.031 0.000 0.976 50 T HN 0.739 nan 8.240 nan 0.000 0.441 51 G N 1.378 110.182 108.800 0.008 0.000 2.416 51 G HA2 0.708 4.682 3.960 0.024 0.000 0.329 51 G HA3 0.708 4.682 3.960 0.024 0.000 0.329 51 G C -0.549 174.341 174.900 -0.016 0.000 1.173 51 G CA -0.738 44.354 45.100 -0.014 0.000 0.929 51 G HN 0.835 nan 8.290 nan 0.000 0.475 52 V N -0.453 119.446 119.914 -0.024 0.000 3.001 52 V HA 1.059 5.194 4.120 0.024 0.000 0.314 52 V C 0.191 176.274 176.094 -0.018 0.000 1.099 52 V CA -0.427 61.860 62.300 -0.022 0.000 0.989 52 V CB 1.657 33.462 31.823 -0.029 0.000 1.040 52 V HN 1.355 nan 8.190 nan 0.000 0.434 53 G N 0.824 109.623 108.800 -0.002 0.000 2.690 53 G HA2 0.679 4.654 3.960 0.024 0.000 0.293 53 G HA3 0.679 4.654 3.960 0.024 0.000 0.293 53 G C -1.847 173.084 174.900 0.051 0.000 1.399 53 G CA -0.529 44.584 45.100 0.021 0.000 0.890 53 G HN 1.058 nan 8.290 nan 0.000 0.485 54 E N -0.213 120.051 120.200 0.106 0.000 2.308 54 E HA 0.639 5.004 4.350 0.024 0.000 0.275 54 E C -0.943 175.820 176.600 0.272 0.000 0.890 54 E CA -0.786 55.715 56.400 0.167 0.000 0.754 54 E CB 2.308 32.125 29.700 0.195 0.000 1.207 54 E HN 0.702 nan 8.360 nan 0.000 0.426 55 I N -0.810 119.893 120.570 0.221 0.000 3.195 55 I HA 0.621 4.806 4.170 0.024 0.000 0.313 55 I C -2.803 173.362 176.117 0.081 0.000 1.237 55 I CA -3.054 58.387 61.300 0.236 0.000 0.963 55 I CB 1.953 40.093 38.000 0.233 0.000 1.278 55 I HN 0.272 nan 8.210 nan 0.000 0.460 56 P HA 0.085 nan 4.420 nan 0.000 0.267 56 P C -0.137 177.145 177.300 -0.030 0.000 1.195 56 P CA 0.326 63.362 63.100 -0.106 0.000 0.773 56 P CB 0.370 31.863 31.700 -0.344 0.000 0.837 57 G N 0.428 109.237 108.800 0.015 0.000 2.528 57 G HA2 0.613 4.587 3.960 0.024 0.000 0.289 57 G HA3 0.613 4.587 3.960 0.024 0.000 0.289 57 G C -0.276 174.660 174.900 0.061 0.000 1.192 57 G CA -0.191 44.943 45.100 0.056 0.000 0.921 57 G HN 0.782 nan 8.290 nan 0.000 0.512 58 G N -0.608 108.253 108.800 0.101 0.000 2.307 58 G HA2 0.255 4.230 3.960 0.024 0.000 0.348 58 G HA3 0.255 4.230 3.960 0.024 0.000 0.348 58 G C 0.127 175.082 174.900 0.092 0.000 1.603 58 G CA 0.436 45.598 45.100 0.102 0.000 0.961 58 G HN 0.759 nan 8.290 nan 0.000 0.686 59 E N 0.631 120.890 120.200 0.097 0.000 2.072 59 E HA -0.035 4.329 4.350 0.024 0.000 0.191 59 E C 2.261 178.882 176.600 0.035 0.000 0.985 59 E CA 2.107 58.550 56.400 0.072 0.000 0.801 59 E CB -0.092 29.652 29.700 0.072 0.000 0.750 59 E HN 0.584 nan 8.360 nan 0.000 0.452 60 K N 0.076 120.499 120.400 0.038 0.000 2.020 60 K HA -0.147 4.188 4.320 0.024 0.000 0.212 60 K C 2.272 178.873 176.600 0.001 0.000 1.050 60 K CA 1.902 58.201 56.287 0.021 0.000 0.929 60 K CB -0.360 32.164 32.500 0.039 0.000 0.714 60 K HN 0.225 nan 8.250 nan 0.000 0.443 61 I N 0.605 121.191 120.570 0.026 0.000 2.315 61 I HA -0.255 3.929 4.170 0.024 0.000 0.248 61 I C 2.762 178.869 176.117 -0.017 0.000 1.117 61 I CA 0.976 62.289 61.300 0.021 0.000 1.404 61 I CB -0.259 37.776 38.000 0.059 0.000 1.071 61 I HN 0.194 nan 8.210 nan 0.000 0.419 62 R N 1.461 121.951 120.500 -0.017 0.000 2.073 62 R HA -0.245 4.109 4.340 0.024 0.000 0.234 62 R C 2.343 178.609 176.300 -0.057 0.000 1.134 62 R CA 1.877 57.952 56.100 -0.042 0.000 0.952 62 R CB -0.125 30.148 30.300 -0.045 0.000 0.850 62 R HN 0.057 nan 8.270 nan 0.000 0.433 63 K N 0.160 120.529 120.400 -0.051 0.000 2.009 63 K HA -0.081 4.253 4.320 0.024 0.000 0.210 63 K C 1.857 178.372 176.600 -0.141 0.000 1.049 63 K CA 2.473 58.719 56.287 -0.069 0.000 0.929 63 K CB -0.679 31.793 32.500 -0.046 0.000 0.714 63 K HN 0.169 nan 8.250 nan 0.000 0.440 64 T N 1.397 115.837 114.554 -0.191 0.000 2.759 64 T HA -0.117 4.248 4.350 0.024 0.000 0.269 64 T C 1.767 176.247 174.700 -0.367 0.000 1.042 64 T CA 1.484 63.346 62.100 -0.397 0.000 1.140 64 T CB -0.219 68.445 68.868 -0.340 0.000 0.864 64 T HN 0.125 nan 8.240 nan 0.000 0.455 65 L N 0.443 121.562 121.223 -0.173 0.000 2.046 65 L HA -0.099 4.256 4.340 0.024 0.000 0.208 65 L C 2.832 179.654 176.870 -0.080 0.000 1.077 65 L CA 1.427 56.210 54.840 -0.095 0.000 0.747 65 L CB -0.375 41.657 42.059 -0.045 0.000 0.896 65 L HN 0.352 nan 8.230 nan 0.000 0.432 66 E N 0.115 120.263 120.200 -0.086 0.000 2.051 66 E HA -0.260 4.104 4.350 0.024 0.000 0.192 66 E C 1.583 178.161 176.600 -0.037 0.000 0.991 66 E CA 1.619 57.988 56.400 -0.053 0.000 0.799 66 E CB 0.111 29.781 29.700 -0.049 0.000 0.748 66 E HN 0.411 nan 8.360 nan 0.000 0.449 67 D N -0.070 120.279 120.400 -0.085 0.000 2.265 67 D HA -0.134 4.520 4.640 0.024 0.000 0.208 67 D C 1.470 177.861 176.300 0.152 0.000 0.977 67 D CA 1.147 55.143 54.000 -0.007 0.000 0.871 67 D CB -0.118 40.612 40.800 -0.117 0.000 0.925 67 D HN 0.288 nan 8.370 nan 0.000 0.485 68 A N 0.045 122.911 122.820 0.077 0.000 2.178 68 A HA 0.072 4.406 4.320 0.024 0.000 0.211 68 A C 2.175 179.849 177.584 0.149 0.000 1.157 68 A CA -0.099 52.095 52.037 0.261 0.000 0.780 68 A CB -0.341 18.809 19.000 0.250 0.000 0.828 68 A HN 0.138 nan 8.150 nan 0.000 0.476 69 I N 1.092 121.710 120.570 0.081 0.000 2.113 69 I HA -0.224 3.961 4.170 0.024 0.000 0.242 69 I C -0.232 175.921 176.117 0.059 0.000 1.064 69 I CA 1.860 63.193 61.300 0.055 0.000 1.320 69 I CB -1.247 36.770 38.000 0.028 0.000 1.028 69 I HN 0.264 nan 8.210 nan 0.000 0.406 70 P HA -0.158 nan 4.420 nan 0.000 0.221 70 P C 1.707 179.039 177.300 0.052 0.000 1.145 70 P CA 1.555 64.686 63.100 0.053 0.000 0.795 70 P CB -0.075 31.658 31.700 0.055 0.000 0.775 71 L N -1.474 119.792 121.223 0.072 0.000 2.492 71 L HA 0.002 4.356 4.340 0.024 0.000 0.223 71 L C 2.337 179.240 176.870 0.055 0.000 1.132 71 L CA 0.406 55.282 54.840 0.059 0.000 0.850 71 L CB -0.227 41.877 42.059 0.075 0.000 0.966 71 L HN -0.153 nan 8.230 nan 0.000 0.454 72 V N -1.740 118.209 119.914 0.059 0.000 2.627 72 V HA 0.057 4.192 4.120 0.024 0.000 0.239 72 V C 1.177 177.294 176.094 0.038 0.000 1.077 72 V CA 0.018 62.349 62.300 0.053 0.000 1.103 72 V CB 0.512 32.369 31.823 0.058 0.000 0.802 72 V HN -0.060 nan 8.190 nan 0.000 0.482 73 V N 1.673 121.606 119.914 0.031 0.000 2.763 73 V HA 0.407 4.541 4.120 0.024 0.000 0.306 73 V C 1.582 177.686 176.094 0.017 0.000 1.059 73 V CA 1.561 63.874 62.300 0.021 0.000 1.138 73 V CB -0.039 31.794 31.823 0.016 0.000 0.940 73 V HN 0.758 nan 8.190 nan 0.000 0.489 74 G N 3.229 112.036 108.800 0.011 0.000 2.268 74 G HA2 -0.202 3.772 3.960 0.024 0.000 0.240 74 G HA3 -0.202 3.772 3.960 0.024 0.000 0.240 74 G C 0.317 175.222 174.900 0.009 0.000 1.010 74 G CA -0.055 45.049 45.100 0.008 0.000 0.618 74 G HN 0.546 nan 8.290 nan 0.000 0.516 75 K N 1.392 121.802 120.400 0.015 0.000 2.237 75 K HA 0.503 4.837 4.320 0.024 0.000 0.270 75 K C 0.584 177.193 176.600 0.016 0.000 1.015 75 K CA 0.164 56.463 56.287 0.019 0.000 0.949 75 K CB 1.123 33.642 32.500 0.031 0.000 0.976 75 K HN 0.268 nan 8.250 nan 0.000 0.472 76 T N 1.249 115.812 114.554 0.015 0.000 2.882 76 T HA 0.213 4.578 4.350 0.024 0.000 0.287 76 T C 1.872 176.588 174.700 0.027 0.000 1.014 76 T CA -0.533 61.569 62.100 0.004 0.000 1.049 76 T CB 0.397 69.266 68.868 0.001 0.000 1.001 76 T HN 0.441 nan 8.240 nan 0.000 0.525 77 L N 2.754 123.979 121.223 0.002 0.000 2.046 77 L HA 0.065 4.419 4.340 0.024 0.000 0.208 77 L C 2.892 179.853 176.870 0.153 0.000 1.077 77 L CA 1.522 56.387 54.840 0.040 0.000 0.747 77 L CB -0.999 41.033 42.059 -0.045 0.000 0.896 77 L HN 0.892 nan 8.230 nan 0.000 0.432 78 G N -0.540 108.328 108.800 0.114 0.000 2.527 78 G HA2 -0.202 3.772 3.960 0.024 0.000 0.219 78 G HA3 -0.202 3.772 3.960 0.024 0.000 0.219 78 G C 1.255 176.238 174.900 0.138 0.000 1.117 78 G CA 0.389 45.584 45.100 0.159 0.000 0.759 78 G HN 0.451 nan 8.290 nan 0.000 0.556 79 E N -0.381 119.887 120.200 0.112 0.000 2.476 79 E HA 0.068 4.433 4.350 0.024 0.000 0.196 79 E C 1.547 178.164 176.600 0.028 0.000 1.029 79 E CA -0.415 56.006 56.400 0.036 0.000 0.896 79 E CB 0.037 29.752 29.700 0.026 0.000 1.012 79 E HN 0.798 nan 8.360 nan 0.000 0.475 80 Y N 1.152 121.459 120.300 0.012 0.000 2.193 80 Y HA -0.236 4.328 4.550 0.024 0.000 0.285 80 Y C 1.848 177.762 175.900 0.023 0.000 1.166 80 Y CA 1.262 59.373 58.100 0.018 0.000 1.181 80 Y CB -0.365 38.105 38.460 0.017 0.000 0.976 80 Y HN -0.174 nan 8.280 nan 0.000 0.520 81 K N 0.447 120.351 120.400 -0.827 0.000 2.026 81 K HA -0.148 4.187 4.320 0.024 0.000 0.208 81 K C 1.820 178.290 176.600 -0.218 0.000 1.048 81 K CA 1.511 57.458 56.287 -0.566 0.000 0.929 81 K CB -0.273 31.864 32.500 -0.604 0.000 0.713 81 K HN 0.377 nan 8.250 nan 0.000 0.439 82 N N 0.704 119.306 118.700 -0.165 0.000 2.223 82 N HA -0.123 4.632 4.740 0.024 0.000 0.185 82 N C 1.868 177.355 175.510 -0.038 0.000 1.016 82 N CA 0.912 53.914 53.050 -0.080 0.000 0.863 82 N CB -0.295 38.157 38.487 -0.059 0.000 0.983 82 N HN -0.035 nan 8.380 nan 0.000 0.429 83 V N 1.774 121.678 119.914 -0.017 0.000 2.307 83 V HA -0.140 3.994 4.120 0.024 0.000 0.245 83 V C 2.421 178.539 176.094 0.040 0.000 1.045 83 V CA 1.092 63.407 62.300 0.024 0.000 1.024 83 V CB -0.476 31.382 31.823 0.058 0.000 0.651 83 V HN 0.211 nan 8.190 nan 0.000 0.449 84 L N -0.379 120.870 121.223 0.042 0.000 2.046 84 L HA -0.181 4.174 4.340 0.024 0.000 0.208 84 L C 2.607 179.507 176.870 0.051 0.000 1.077 84 L CA 1.970 56.850 54.840 0.067 0.000 0.747 84 L CB -1.002 41.104 42.059 0.077 0.000 0.896 84 L HN 0.341 nan 8.230 nan 0.000 0.432 85 T N 0.108 114.671 114.554 0.015 0.000 2.821 85 T HA -0.157 4.207 4.350 0.024 0.000 0.267 85 T C 1.926 176.628 174.700 0.003 0.000 1.046 85 T CA 0.948 63.053 62.100 0.009 0.000 1.139 85 T CB -0.126 68.733 68.868 -0.015 0.000 0.871 85 T HN 0.220 nan 8.240 nan 0.000 0.454 86 L N 1.040 122.260 121.223 -0.005 0.000 2.017 86 L HA -0.106 4.248 4.340 0.024 0.000 0.208 86 L C 2.469 179.318 176.870 -0.035 0.000 1.073 86 L CA 1.282 56.106 54.840 -0.027 0.000 0.745 86 L CB -0.373 41.672 42.059 -0.023 0.000 0.894 86 L HN 0.113 nan 8.230 nan 0.000 0.432 87 V N 0.068 119.999 119.914 0.030 0.000 2.332 87 V HA -0.346 3.788 4.120 0.024 0.000 0.248 87 V C 2.661 178.831 176.094 0.125 0.000 1.055 87 V CA 2.305 64.671 62.300 0.111 0.000 1.038 87 V CB -0.800 31.140 31.823 0.195 0.000 0.651 87 V HN 0.514 nan 8.190 nan 0.000 0.450 88 R N 0.275 120.833 120.500 0.096 0.000 2.073 88 R HA -0.166 4.188 4.340 0.024 0.000 0.234 88 R C 2.253 178.579 176.300 0.044 0.000 1.134 88 R CA 1.943 58.100 56.100 0.095 0.000 0.952 88 R CB -0.270 30.076 30.300 0.078 0.000 0.850 88 R HN 0.547 nan 8.270 nan 0.000 0.433 89 N N -0.263 118.433 118.700 -0.008 0.000 2.142 89 N HA -0.114 4.640 4.740 0.024 0.000 0.186 89 N C 1.653 177.102 175.510 -0.101 0.000 1.023 89 N CA 1.967 54.994 53.050 -0.038 0.000 0.852 89 N CB -0.602 37.857 38.487 -0.045 0.000 0.998 89 N HN 0.254 nan 8.380 nan 0.000 0.424 90 T N 0.565 114.987 114.554 -0.220 0.000 2.684 90 T HA -0.089 4.275 4.350 0.024 0.000 0.267 90 T C 1.016 175.421 174.700 -0.492 0.000 1.036 90 T CA 1.151 62.969 62.100 -0.471 0.000 1.148 90 T CB -0.268 68.089 68.868 -0.852 0.000 0.863 90 T HN 0.187 nan 8.240 nan 0.000 0.436 91 F N 0.598 120.562 119.950 0.023 0.000 2.639 91 F HA 0.603 5.144 4.527 0.023 0.000 0.300 91 F C 1.870 177.684 175.800 0.023 0.000 1.109 91 F CA -1.062 56.953 58.000 0.025 0.000 1.335 91 F CB -0.759 38.260 39.000 0.032 0.000 1.014 91 F HN 0.076 nan 8.300 nan 0.000 0.537 92 A N 0.835 123.727 122.820 0.121 0.000 1.986 92 A HA -0.287 4.048 4.320 0.024 0.000 0.220 92 A C 1.909 179.538 177.584 0.075 0.000 1.171 92 A CA 2.292 54.380 52.037 0.085 0.000 0.640 92 A CB -0.867 18.159 19.000 0.043 0.000 0.811 92 A HN 0.496 nan 8.150 nan 0.000 0.451 93 D N -0.707 119.738 120.400 0.075 0.000 2.310 93 D HA -0.145 4.510 4.640 0.024 0.000 0.212 93 D C 1.632 177.971 176.300 0.065 0.000 0.965 93 D CA 0.877 54.913 54.000 0.060 0.000 0.879 93 D CB -0.425 40.406 40.800 0.053 0.000 0.921 93 D HN 0.514 nan 8.370 nan 0.000 0.510 94 R N -0.182 120.372 120.500 0.090 0.000 2.316 94 R HA 0.031 4.385 4.340 0.024 0.000 0.202 94 R C 0.214 176.545 176.300 0.051 0.000 1.029 94 R CA 0.728 56.873 56.100 0.074 0.000 1.018 94 R CB 0.082 30.435 30.300 0.088 0.000 0.888 94 R HN 0.183 nan 8.270 nan 0.000 0.471 95 D N -0.233 120.193 120.400 0.043 0.000 2.501 95 D HA 0.168 4.823 4.640 0.024 0.000 0.226 95 D C 0.956 177.258 176.300 0.005 0.000 1.198 95 D CA -0.043 53.967 54.000 0.016 0.000 0.830 95 D CB 0.818 41.620 40.800 0.004 0.000 1.014 95 D HN 0.096 nan 8.370 nan 0.000 0.496 96 A N 0.331 123.160 122.820 0.014 0.000 1.972 96 A HA -0.021 4.313 4.320 0.024 0.000 0.219 96 A C 2.203 179.786 177.584 -0.003 0.000 1.169 96 A CA 1.680 53.721 52.037 0.008 0.000 0.635 96 A CB -0.636 18.373 19.000 0.015 0.000 0.810 96 A HN 0.308 nan 8.150 nan 0.000 0.446 97 G N -1.420 107.378 108.800 -0.005 0.000 2.679 97 G HA2 0.394 4.368 3.960 0.024 0.000 0.212 97 G HA3 0.394 4.368 3.960 0.024 0.000 0.212 97 G C 1.082 175.964 174.900 -0.031 0.000 1.137 97 G CA 0.674 45.766 45.100 -0.014 0.000 0.787 97 G HN 1.620 nan 8.290 nan 0.000 0.534 98 G N -0.173 108.603 108.800 -0.040 0.000 2.698 98 G HA2 -0.311 3.664 3.960 0.024 0.000 0.233 98 G HA3 -0.311 3.664 3.960 0.024 0.000 0.233 98 G C 0.827 175.670 174.900 -0.096 0.000 1.352 98 G CA 0.402 45.461 45.100 -0.068 0.000 0.879 98 G HN 0.496 nan 8.290 nan 0.000 0.567 99 R N 0.513 120.931 120.500 -0.137 0.000 2.096 99 R HA 0.285 4.640 4.340 0.024 0.000 0.235 99 R C 1.640 177.841 176.300 -0.164 0.000 1.127 99 R CA 2.360 58.349 56.100 -0.185 0.000 0.968 99 R CB -0.696 29.454 30.300 -0.249 0.000 0.861 99 R HN 2.688 nan 8.270 nan 0.000 0.440 100 G N -0.754 107.971 108.800 -0.126 0.000 2.685 100 G HA2 -0.220 3.755 3.960 0.024 0.000 0.387 100 G HA3 -0.220 3.755 3.960 0.024 0.000 0.387 100 G C -0.050 174.785 174.900 -0.108 0.000 1.324 100 G CA -0.232 44.797 45.100 -0.117 0.000 0.878 100 G HN 0.183 nan 8.290 nan 0.000 0.527 101 L N 0.679 121.860 121.223 -0.071 0.000 2.693 101 L HA 0.224 4.579 4.340 0.024 0.000 0.235 101 L C 1.309 178.201 176.870 0.037 0.000 1.127 101 L CA -0.228 54.625 54.840 0.021 0.000 0.914 101 L CB 0.024 42.158 42.059 0.126 0.000 1.193 101 L HN 0.461 nan 8.230 nan 0.000 0.502 102 Q N 0.200 119.847 119.800 -0.255 0.000 2.407 102 Q HA 0.067 4.421 4.340 0.024 0.000 0.214 102 Q C 1.477 177.296 176.000 -0.302 0.000 1.043 102 Q CA 0.565 56.050 55.803 -0.531 0.000 0.983 102 Q CB 0.684 28.727 28.738 -1.158 0.000 1.211 102 Q HN 0.203 nan 8.270 nan 0.000 0.564 103 T N -2.550 111.916 114.554 -0.146 0.000 3.007 103 T HA -0.009 4.355 4.350 0.024 0.000 0.270 103 T C 0.664 175.468 174.700 0.174 0.000 1.107 103 T CA 0.650 62.815 62.100 0.108 0.000 1.118 103 T CB -0.292 68.743 68.868 0.278 0.000 0.889 103 T HN 0.415 nan 8.240 nan 0.000 0.506 104 F N -0.123 119.833 119.950 0.010 0.000 2.538 104 F HA 0.704 5.245 4.527 0.025 0.000 0.325 104 F C -0.352 175.419 175.800 -0.048 0.000 1.066 104 F CA -2.712 55.301 58.000 0.022 0.000 0.946 104 F CB 0.637 39.659 39.000 0.036 0.000 1.199 104 F HN -0.236 nan 8.300 nan 0.000 0.473 105 D N 2.117 122.553 120.400 0.060 0.000 2.383 105 D HA 0.135 4.790 4.640 0.024 0.000 0.252 105 D C 0.605 176.958 176.300 0.089 0.000 1.166 105 D CA 0.198 54.149 54.000 -0.082 0.000 0.879 105 D CB 1.145 41.809 40.800 -0.227 0.000 1.164 105 D HN 0.741 nan 8.370 nan 0.000 0.462 106 L N 3.362 124.564 121.223 -0.035 0.000 2.592 106 L HA 0.138 4.492 4.340 0.024 0.000 0.227 106 L C 1.495 178.407 176.870 0.070 0.000 1.127 106 L CA -0.081 54.777 54.840 0.030 0.000 0.884 106 L CB 0.018 42.041 42.059 -0.060 0.000 1.065 106 L HN 0.129 nan 8.230 nan 0.000 0.457 107 R N -0.658 119.865 120.500 0.038 0.000 2.827 107 R HA 0.094 4.449 4.340 0.024 0.000 0.269 107 R C 0.818 177.204 176.300 0.143 0.000 1.048 107 R CA 0.390 56.495 56.100 0.009 0.000 1.173 107 R CB 0.710 30.930 30.300 -0.133 0.000 1.070 107 R HN -0.065 nan 8.270 nan 0.000 0.498 108 T N -0.877 113.738 114.554 0.100 0.000 3.272 108 T HA -0.016 4.349 4.350 0.024 0.000 0.247 108 T C 1.615 176.391 174.700 0.128 0.000 0.990 108 T CA 0.380 62.575 62.100 0.158 0.000 1.213 108 T CB 0.036 68.960 68.868 0.094 0.000 1.124 108 T HN 0.534 nan 8.240 nan 0.000 0.401 109 T N 2.808 117.411 114.554 0.081 0.000 2.803 109 T HA -0.044 4.321 4.350 0.024 0.000 0.269 109 T C 1.894 176.648 174.700 0.090 0.000 1.052 109 T CA 0.884 63.043 62.100 0.098 0.000 1.136 109 T CB -0.348 68.602 68.868 0.137 0.000 0.864 109 T HN 0.110 nan 8.240 nan 0.000 0.467 110 I N 0.868 121.449 120.570 0.019 0.000 2.286 110 I HA -0.156 4.029 4.170 0.024 0.000 0.248 110 I C 2.057 178.205 176.117 0.051 0.000 1.115 110 I CA 1.507 62.803 61.300 -0.006 0.000 1.392 110 I CB -0.344 37.586 38.000 -0.117 0.000 1.065 110 I HN 0.362 nan 8.210 nan 0.000 0.418 111 H N -1.395 117.764 119.070 0.149 0.000 2.357 111 H HA -0.103 4.468 4.556 0.025 0.000 0.301 111 H C 2.311 177.721 175.328 0.136 0.000 1.082 111 H CA 1.641 57.793 56.048 0.173 0.000 1.342 111 H CB -0.168 29.698 29.762 0.173 0.000 1.389 111 H HN 0.179 nan 8.280 nan 0.000 0.511 112 V N 0.342 120.390 119.914 0.223 0.000 2.282 112 V HA -0.282 3.853 4.120 0.024 0.000 0.249 112 V C 2.397 178.573 176.094 0.137 0.000 1.057 112 V CA 1.727 64.110 62.300 0.139 0.000 1.032 112 V CB -0.536 31.331 31.823 0.074 0.000 0.645 112 V HN 0.277 nan 8.190 nan 0.000 0.447 113 V N -0.123 119.878 119.914 0.145 0.000 2.324 113 V HA -0.319 3.816 4.120 0.024 0.000 0.250 113 V C 2.544 178.720 176.094 0.136 0.000 1.060 113 V CA 2.717 65.101 62.300 0.139 0.000 1.042 113 V CB -1.178 30.725 31.823 0.134 0.000 0.650 113 V HN 0.640 nan 8.190 nan 0.000 0.450 114 T N 0.266 114.910 114.554 0.151 0.000 2.746 114 T HA -0.122 4.242 4.350 0.024 0.000 0.267 114 T C 1.928 176.695 174.700 0.112 0.000 1.039 114 T CA 1.519 63.699 62.100 0.134 0.000 1.142 114 T CB -0.697 68.266 68.868 0.157 0.000 0.866 114 T HN 0.639 nan 8.240 nan 0.000 0.444 115 G N 1.436 110.315 108.800 0.131 0.000 2.446 115 G HA2 -0.166 3.808 3.960 0.024 0.000 0.217 115 G HA3 -0.166 3.808 3.960 0.024 0.000 0.217 115 G C 1.512 176.457 174.900 0.074 0.000 1.168 115 G CA 0.648 45.809 45.100 0.102 0.000 0.771 115 G HN 0.511 nan 8.290 nan 0.000 0.551 116 I N 0.344 120.963 120.570 0.083 0.000 2.315 116 I HA -0.098 4.086 4.170 0.024 0.000 0.248 116 I C 2.625 178.789 176.117 0.078 0.000 1.117 116 I CA 1.247 62.593 61.300 0.076 0.000 1.404 116 I CB -0.221 37.835 38.000 0.093 0.000 1.071 116 I HN 0.300 nan 8.210 nan 0.000 0.419 117 E N 1.621 121.878 120.200 0.095 0.000 2.051 117 E HA -0.263 4.101 4.350 0.024 0.000 0.192 117 E C 2.320 178.946 176.600 0.043 0.000 0.991 117 E CA 1.480 57.941 56.400 0.103 0.000 0.799 117 E CB -0.033 29.740 29.700 0.121 0.000 0.748 117 E HN 0.460 nan 8.360 nan 0.000 0.449 118 A N 1.339 124.175 122.820 0.027 0.000 1.883 118 A HA -0.171 4.164 4.320 0.024 0.000 0.217 118 A C 2.417 179.984 177.584 -0.029 0.000 1.186 118 A CA 2.226 54.257 52.037 -0.010 0.000 0.624 118 A CB -0.895 18.101 19.000 -0.007 0.000 0.822 118 A HN 0.442 nan 8.150 nan 0.000 0.444 119 A N -1.153 121.662 122.820 -0.008 0.000 1.873 119 A HA -0.085 4.249 4.320 0.024 0.000 0.215 119 A C 2.186 179.752 177.584 -0.030 0.000 1.186 119 A CA 1.951 53.978 52.037 -0.016 0.000 0.616 119 A CB -0.471 18.529 19.000 0.001 0.000 0.823 119 A HN 0.423 nan 8.150 nan 0.000 0.442 120 M N -0.426 119.163 119.600 -0.018 0.000 2.117 120 M HA -0.047 4.447 4.480 0.024 0.000 0.262 120 M C 2.143 178.352 176.300 -0.152 0.000 1.065 120 M CA 1.273 56.548 55.300 -0.041 0.000 1.114 120 M CB -1.355 31.266 32.600 0.035 0.000 1.361 120 M HN 0.389 nan 8.290 nan 0.000 0.408 121 L N -0.381 120.736 121.223 -0.176 0.000 2.141 121 L HA -0.212 4.142 4.340 0.024 0.000 0.209 121 L C 2.212 178.968 176.870 -0.190 0.000 1.094 121 L CA 0.940 55.627 54.840 -0.255 0.000 0.763 121 L CB -0.614 41.330 42.059 -0.191 0.000 0.908 121 L HN 0.257 nan 8.230 nan 0.000 0.437 122 D N 0.434 120.751 120.400 -0.137 0.000 2.097 122 D HA -0.176 4.479 4.640 0.024 0.000 0.195 122 D C 2.296 178.528 176.300 -0.113 0.000 0.989 122 D CA 1.381 55.307 54.000 -0.124 0.000 0.827 122 D CB 0.004 40.753 40.800 -0.085 0.000 0.966 122 D HN 0.181 nan 8.370 nan 0.000 0.456 123 L N -0.163 121.011 121.223 -0.082 0.000 2.017 123 L HA -0.151 4.204 4.340 0.024 0.000 0.208 123 L C 2.547 179.394 176.870 -0.037 0.000 1.073 123 L CA 0.568 55.383 54.840 -0.042 0.000 0.745 123 L CB -0.487 41.567 42.059 -0.010 0.000 0.894 123 L HN 0.166 nan 8.230 nan 0.000 0.432 124 L N 0.376 121.544 121.223 -0.091 0.000 2.083 124 L HA -0.095 4.259 4.340 0.024 0.000 0.209 124 L C 2.313 179.155 176.870 -0.046 0.000 1.083 124 L CA 2.132 56.926 54.840 -0.075 0.000 0.752 124 L CB -1.083 40.827 42.059 -0.249 0.000 0.899 124 L HN 0.144 nan 8.230 nan 0.000 0.433 125 G N -1.686 107.048 108.800 -0.111 0.000 2.408 125 G HA2 -0.230 3.745 3.960 0.024 0.000 0.217 125 G HA3 -0.230 3.745 3.960 0.024 0.000 0.217 125 G C 1.448 176.283 174.900 -0.109 0.000 1.150 125 G CA 0.599 45.631 45.100 -0.114 0.000 0.776 125 G HN 0.532 nan 8.290 nan 0.000 0.542 126 Q N -0.767 118.948 119.800 -0.142 0.000 2.119 126 Q HA -0.115 4.240 4.340 0.024 0.000 0.201 126 Q C 2.260 178.164 176.000 -0.160 0.000 0.972 126 Q CA 1.360 57.011 55.803 -0.253 0.000 0.847 126 Q CB -0.174 28.270 28.738 -0.489 0.000 0.903 126 Q HN 0.706 nan 8.270 nan 0.000 0.433 127 H N 0.554 119.568 119.070 -0.093 0.000 2.357 127 H HA -0.001 4.570 4.556 0.024 0.000 0.301 127 H C 1.523 176.859 175.328 0.014 0.000 1.082 127 H CA 1.260 57.327 56.048 0.031 0.000 1.342 127 H CB 0.034 29.831 29.762 0.058 0.000 1.389 127 H HN 0.096 nan 8.280 nan 0.000 0.511 128 L N -0.691 120.465 121.223 -0.112 0.000 2.558 128 L HA 0.200 4.554 4.340 0.024 0.000 0.225 128 L C 1.297 178.103 176.870 -0.107 0.000 1.128 128 L CA 0.433 55.188 54.840 -0.142 0.000 0.868 128 L CB -0.000 42.031 42.059 -0.046 0.000 1.006 128 L HN 0.607 nan 8.230 nan 0.000 0.454 129 G N 1.421 110.161 108.800 -0.099 0.000 2.225 129 G HA2 -0.209 3.765 3.960 0.024 0.000 0.264 129 G HA3 -0.209 3.765 3.960 0.024 0.000 0.264 129 G C -0.018 174.845 174.900 -0.062 0.000 1.060 129 G CA 0.340 45.393 45.100 -0.078 0.000 0.833 129 G HN 0.332 nan 8.290 nan 0.000 0.498 130 V N -3.143 116.730 119.914 -0.068 0.000 3.114 130 V HA 0.787 4.922 4.120 0.024 0.000 0.308 130 V C 0.210 176.260 176.094 -0.074 0.000 1.168 130 V CA -1.067 61.200 62.300 -0.056 0.000 1.015 130 V CB 1.580 33.375 31.823 -0.046 0.000 1.050 130 V HN 0.716 nan 8.190 nan 0.000 0.433 131 N N 1.033 119.700 118.700 -0.055 0.000 2.399 131 N HA 0.283 5.037 4.740 0.024 0.000 0.250 131 N C 0.774 176.179 175.510 -0.175 0.000 1.272 131 N CA -0.343 52.652 53.050 -0.092 0.000 0.928 131 N CB 1.720 40.246 38.487 0.066 0.000 1.158 131 N HN 0.472 nan 8.380 nan 0.000 0.463 132 V N 0.863 120.527 119.914 -0.417 0.000 2.392 132 V HA -0.283 3.852 4.120 0.024 0.000 0.249 132 V C 2.622 178.638 176.094 -0.130 0.000 1.059 132 V CA 2.303 64.400 62.300 -0.338 0.000 1.051 132 V CB -1.348 30.176 31.823 -0.498 0.000 0.658 132 V HN 0.912 nan 8.190 nan 0.000 0.455 133 A N -0.277 122.560 122.820 0.028 0.000 1.917 133 A HA -0.247 4.087 4.320 0.024 0.000 0.219 133 A C 2.438 180.034 177.584 0.019 0.000 1.182 133 A CA 2.397 54.502 52.037 0.113 0.000 0.633 133 A CB -0.695 18.432 19.000 0.211 0.000 0.819 133 A HN 0.528 nan 8.150 nan 0.000 0.448 134 S N -0.536 115.164 115.700 0.000 0.000 2.481 134 S HA 0.065 4.550 4.470 0.024 0.000 0.231 134 S C 1.377 175.963 174.600 -0.024 0.000 0.996 134 S CA 0.877 59.068 58.200 -0.016 0.000 0.942 134 S CB -0.246 62.942 63.200 -0.019 0.000 0.768 134 S HN 0.519 nan 8.310 nan 0.000 0.520 135 L N 0.717 121.918 121.223 -0.036 0.000 2.592 135 L HA 0.300 4.654 4.340 0.024 0.000 0.227 135 L C -0.094 176.772 176.870 -0.007 0.000 1.127 135 L CA 0.191 55.013 54.840 -0.030 0.000 0.884 135 L CB -0.098 41.918 42.059 -0.072 0.000 1.065 135 L HN 0.164 nan 8.230 nan 0.000 0.457 136 L N -0.932 120.283 121.223 -0.013 0.000 2.325 136 L HA 0.564 4.919 4.340 0.024 0.000 0.278 136 L C 1.347 178.200 176.870 -0.028 0.000 1.023 136 L CA -0.295 54.540 54.840 -0.009 0.000 0.811 136 L CB 1.411 43.460 42.059 -0.017 0.000 1.249 136 L HN 0.163 nan 8.230 nan 0.000 0.431 137 G N 1.996 110.781 108.800 -0.026 0.000 2.690 137 G HA2 -0.342 3.632 3.960 0.024 0.000 0.334 137 G HA3 -0.342 3.632 3.960 0.024 0.000 0.334 137 G C 0.393 175.270 174.900 -0.039 0.000 1.250 137 G CA 0.666 45.739 45.100 -0.045 0.000 0.994 137 G HN 0.735 nan 8.290 nan 0.000 0.549 138 D N 3.066 123.432 120.400 -0.056 0.000 2.491 138 D HA 0.469 5.123 4.640 0.024 0.000 0.228 138 D C 1.215 177.489 176.300 -0.044 0.000 1.183 138 D CA 1.528 55.502 54.000 -0.044 0.000 0.827 138 D CB -0.089 40.682 40.800 -0.048 0.000 0.989 138 D HN 1.458 nan 8.370 nan 0.000 0.494 139 G N 1.264 110.039 108.800 -0.041 0.000 2.685 139 G HA2 -0.228 3.747 3.960 0.024 0.000 0.387 139 G HA3 -0.228 3.747 3.960 0.024 0.000 0.387 139 G C -0.359 174.514 174.900 -0.044 0.000 1.324 139 G CA -0.883 44.196 45.100 -0.035 0.000 0.878 139 G HN 0.264 nan 8.290 nan 0.000 0.527 140 Q N -0.188 119.594 119.800 -0.030 0.000 2.311 140 Q HA 0.354 4.709 4.340 0.024 0.000 0.272 140 Q C 1.063 177.034 176.000 -0.048 0.000 1.012 140 Q CA 0.252 56.038 55.803 -0.029 0.000 0.891 140 Q CB 0.395 29.127 28.738 -0.009 0.000 1.201 140 Q HN 0.529 nan 8.270 nan 0.000 0.391 141 Q N 2.833 122.594 119.800 -0.065 0.000 2.316 141 Q HA 0.143 4.498 4.340 0.024 0.000 0.235 141 Q C -0.205 175.757 176.000 -0.064 0.000 0.863 141 Q CA 0.504 56.259 55.803 -0.081 0.000 0.939 141 Q CB 1.041 29.703 28.738 -0.127 0.000 1.108 141 Q HN 0.663 nan 8.270 nan 0.000 0.522 142 R N -0.876 119.594 120.500 -0.049 0.000 2.739 142 R HA 0.481 4.836 4.340 0.024 0.000 0.271 142 R C 0.296 176.577 176.300 -0.033 0.000 1.010 142 R CA -0.145 55.933 56.100 -0.037 0.000 0.897 142 R CB 0.576 30.859 30.300 -0.029 0.000 1.236 142 R HN -0.113 nan 8.270 nan 0.000 0.466 143 S N -0.991 114.690 115.700 -0.032 0.000 2.535 143 S HA 0.053 4.537 4.470 0.024 0.000 0.214 143 S C -0.071 174.501 174.600 -0.047 0.000 0.980 143 S CA -0.058 58.119 58.200 -0.040 0.000 0.907 143 S CB -0.316 62.862 63.200 -0.037 0.000 0.790 143 S HN 0.704 nan 8.310 nan 0.000 0.510 144 E N -0.197 119.985 120.200 -0.031 0.000 2.372 144 E HA 0.635 5.000 4.350 0.024 0.000 0.279 144 E C -1.828 174.776 176.600 0.007 0.000 0.946 144 E CA -1.204 55.182 56.400 -0.023 0.000 0.769 144 E CB 1.938 31.627 29.700 -0.019 0.000 1.230 144 E HN -0.034 nan 8.360 nan 0.000 0.442 145 V N 1.548 121.480 119.914 0.031 0.000 2.444 145 V HA 0.265 4.400 4.120 0.024 0.000 0.294 145 V C -0.250 175.896 176.094 0.087 0.000 1.022 145 V CA -0.730 61.614 62.300 0.073 0.000 0.850 145 V CB 1.342 33.234 31.823 0.115 0.000 0.992 145 V HN 0.803 nan 8.190 nan 0.000 0.426 146 E N 5.267 125.514 120.200 0.078 0.000 2.316 146 E HA 0.384 4.748 4.350 0.024 0.000 0.275 146 E C -0.660 175.997 176.600 0.095 0.000 1.029 146 E CA -0.399 56.047 56.400 0.077 0.000 0.871 146 E CB 0.674 30.405 29.700 0.052 0.000 1.022 146 E HN 0.503 nan 8.360 nan 0.000 0.418 147 M N 4.187 123.870 119.600 0.138 0.000 2.578 147 M HA 0.315 4.809 4.480 0.024 0.000 0.321 147 M C -0.677 175.680 176.300 0.096 0.000 1.182 147 M CA -1.213 54.178 55.300 0.152 0.000 0.965 147 M CB 1.157 33.934 32.600 0.295 0.000 1.694 147 M HN 0.458 nan 8.290 nan 0.000 0.461 148 L N -0.016 121.113 121.223 -0.156 0.000 2.352 148 L HA 0.950 5.305 4.340 0.024 0.000 0.269 148 L C 0.339 176.528 176.870 -1.135 0.000 1.034 148 L CA -0.581 53.964 54.840 -0.492 0.000 0.806 148 L CB 0.203 42.032 42.059 -0.383 0.000 1.244 148 L HN 0.713 nan 8.230 nan 0.000 0.447 149 G N 0.213 107.991 108.800 -1.703 0.000 2.338 149 G HA2 0.302 4.276 3.960 0.024 0.000 0.295 149 G HA3 0.302 4.276 3.960 0.024 0.000 0.295 149 G C -1.160 173.416 174.900 -0.541 0.000 1.132 149 G CA -0.183 43.850 45.100 -1.778 0.000 0.922 149 G HN 0.572 nan 8.290 nan 0.000 0.427 150 Y N 4.578 124.632 120.300 -0.411 0.000 2.627 150 Y HA 0.331 4.896 4.550 0.025 0.000 0.347 150 Y C 0.576 176.608 175.900 0.220 0.000 1.099 150 Y CA -1.305 56.735 58.100 -0.100 0.000 1.408 150 Y CB -0.057 38.387 38.460 -0.026 0.000 1.247 150 Y HN 0.298 nan 8.280 nan 0.000 0.506 151 L N 5.221 126.674 121.223 0.385 0.000 2.418 151 L HA 0.389 4.743 4.340 0.024 0.000 0.265 151 L C -0.682 176.300 176.870 0.188 0.000 1.143 151 L CA -0.209 54.850 54.840 0.364 0.000 0.809 151 L CB 0.674 42.784 42.059 0.085 0.000 1.124 151 L HN 0.360 nan 8.230 nan 0.000 0.456 152 F N -0.027 120.021 119.950 0.164 0.000 2.631 152 F HA 0.444 4.985 4.527 0.025 0.000 0.308 152 F C -0.369 175.337 175.800 -0.157 0.000 1.097 152 F CA -0.498 57.429 58.000 -0.122 0.000 0.952 152 F CB 1.756 40.501 39.000 -0.424 0.000 1.307 152 F HN 0.073 nan 8.300 nan 0.000 0.450 153 F N 2.040 122.088 119.950 0.163 0.000 2.412 153 F HA 0.520 5.061 4.527 0.023 0.000 0.348 153 F C 0.016 175.826 175.800 0.016 0.000 1.102 153 F CA -0.676 57.375 58.000 0.086 0.000 1.196 153 F CB 0.925 39.956 39.000 0.051 0.000 1.144 153 F HN -0.076 nan 8.300 nan 0.000 0.541 154 V N 3.376 123.388 119.914 0.163 0.000 2.384 154 V HA 0.548 4.683 4.120 0.024 0.000 0.287 154 V C 0.574 176.642 176.094 -0.043 0.000 1.020 154 V CA -1.019 61.270 62.300 -0.017 0.000 0.850 154 V CB 1.088 32.901 31.823 -0.017 0.000 0.987 154 V HN 0.916 nan 8.190 nan 0.000 0.436 155 G N 2.485 111.205 108.800 -0.134 0.000 2.667 155 G HA2 0.081 4.056 3.960 0.024 0.000 0.250 155 G HA3 0.081 4.056 3.960 0.024 0.000 0.250 155 G C 0.064 174.858 174.900 -0.177 0.000 1.212 155 G CA -0.439 44.572 45.100 -0.147 0.000 0.874 155 G HN 0.811 nan 8.290 nan 0.000 0.561 156 N N 0.123 118.739 118.700 -0.140 0.000 2.482 156 N HA 0.041 4.796 4.740 0.024 0.000 0.242 156 N C 1.973 177.373 175.510 -0.183 0.000 1.100 156 N CA -0.497 52.476 53.050 -0.128 0.000 0.946 156 N CB 0.294 38.737 38.487 -0.074 0.000 1.227 156 N HN 0.621 nan 8.380 nan 0.000 0.508 157 R N 3.183 123.525 120.500 -0.264 0.000 2.170 157 R HA -0.181 4.173 4.340 0.024 0.000 0.242 157 R C 0.861 177.086 176.300 -0.125 0.000 1.145 157 R CA 1.201 57.115 56.100 -0.311 0.000 0.984 157 R CB -0.223 29.898 30.300 -0.298 0.000 0.869 157 R HN 0.468 nan 8.270 nan 0.000 0.455 158 K N 0.554 120.898 120.400 -0.093 0.000 2.442 158 K HA 0.043 4.378 4.320 0.024 0.000 0.198 158 K C 1.698 178.264 176.600 -0.056 0.000 1.042 158 K CA 0.871 57.122 56.287 -0.060 0.000 0.958 158 K CB 0.150 32.624 32.500 -0.044 0.000 0.766 158 K HN 0.331 nan 8.250 nan 0.000 0.474 159 A N 1.410 124.192 122.820 -0.063 0.000 2.238 159 A HA -0.006 4.329 4.320 0.024 0.000 0.208 159 A C 0.842 178.399 177.584 -0.044 0.000 1.177 159 A CA 0.500 52.515 52.037 -0.036 0.000 0.804 159 A CB -0.208 18.778 19.000 -0.024 0.000 0.823 159 A HN 0.308 nan 8.150 nan 0.000 0.482 160 T N -4.598 109.889 114.554 -0.112 0.000 2.906 160 T HA 0.594 4.959 4.350 0.024 0.000 0.295 160 T C -2.572 171.956 174.700 -0.286 0.000 1.075 160 T CA -1.400 60.524 62.100 -0.293 0.000 1.005 160 T CB 2.341 71.042 68.868 -0.279 0.000 1.136 160 T HN -0.051 nan 8.240 nan 0.000 0.498 161 P HA 0.301 nan 4.420 nan 0.000 0.261 161 P C 0.243 177.406 177.300 -0.229 0.000 1.268 161 P CA -0.291 62.654 63.100 -0.258 0.000 0.833 161 P CB 0.151 31.718 31.700 -0.221 0.000 1.231 162 L N 2.882 123.931 121.223 -0.290 0.000 2.461 162 L HA 0.144 4.498 4.340 0.024 0.000 0.272 162 L C -1.243 175.493 176.870 -0.224 0.000 1.197 162 L CA -1.578 53.104 54.840 -0.264 0.000 0.836 162 L CB -0.270 41.603 42.059 -0.310 0.000 1.105 162 L HN -0.114 nan 8.230 nan 0.000 0.477 163 P HA 0.023 nan 4.420 nan 0.000 0.225 163 P C -0.894 176.185 177.300 -0.369 0.000 1.768 163 P CA -0.119 62.830 63.100 -0.252 0.000 0.943 163 P CB -0.400 31.209 31.700 -0.152 0.000 1.936 164 Y N 1.121 121.282 120.300 -0.233 0.000 2.442 164 Y HA 0.018 4.582 4.550 0.024 0.000 0.330 164 Y C 1.916 177.713 175.900 -0.171 0.000 1.129 164 Y CA -0.159 57.813 58.100 -0.214 0.000 1.365 164 Y CB 0.656 39.020 38.460 -0.160 0.000 1.233 164 Y HN 0.312 nan 8.280 nan 0.000 0.529 165 Q N 1.817 121.600 119.800 -0.028 0.000 2.535 165 Q HA 0.520 4.874 4.340 0.024 0.000 0.228 165 Q C -0.605 175.172 176.000 -0.372 0.000 1.062 165 Q CA -0.358 55.333 55.803 -0.186 0.000 0.967 165 Q CB 1.086 29.682 28.738 -0.236 0.000 1.273 165 Q HN 0.666 nan 8.270 nan 0.000 0.554 166 S N -0.493 114.890 115.700 -0.529 0.000 2.595 166 S HA 0.306 4.791 4.470 0.024 0.000 0.270 166 S C -1.098 173.270 174.600 -0.388 0.000 1.145 166 S CA -1.000 56.857 58.200 -0.572 0.000 0.825 166 S CB 1.567 64.650 63.200 -0.196 0.000 1.107 166 S HN 0.731 nan 8.310 nan 0.000 0.461 167 Q N 0.730 120.428 119.800 -0.170 0.000 3.007 167 Q HA 0.281 4.635 4.340 0.024 0.000 0.321 167 Q C -2.223 173.792 176.000 0.025 0.000 0.784 167 Q CA -1.490 54.288 55.803 -0.041 0.000 0.990 167 Q CB 1.459 30.214 28.738 0.027 0.000 1.493 167 Q HN 0.603 nan 8.270 nan 0.000 0.382 168 P HA -0.183 nan 4.420 nan 0.000 0.220 168 P C -0.040 177.268 177.300 0.012 0.000 1.144 168 P CA 1.327 64.433 63.100 0.010 0.000 0.800 168 P CB 0.449 32.145 31.700 -0.006 0.000 0.772 169 D N -1.033 119.374 120.400 0.010 0.000 2.433 169 D HA 0.061 4.715 4.640 0.024 0.000 0.211 169 D C 0.122 176.437 176.300 0.024 0.000 1.114 169 D CA -0.165 53.843 54.000 0.013 0.000 0.837 169 D CB -0.065 40.739 40.800 0.005 0.000 0.984 169 D HN 0.186 nan 8.370 nan 0.000 0.505 170 D N 0.708 121.131 120.400 0.039 0.000 2.488 170 D HA -0.049 4.605 4.640 0.024 0.000 0.238 170 D C 1.641 177.977 176.300 0.059 0.000 1.138 170 D CA 0.252 54.290 54.000 0.064 0.000 0.873 170 D CB 1.019 41.888 40.800 0.115 0.000 1.183 170 D HN -0.100 nan 8.370 nan 0.000 0.458 171 S N 1.996 117.731 115.700 0.059 0.000 2.447 171 S HA -0.151 4.334 4.470 0.024 0.000 0.233 171 S C 1.241 175.860 174.600 0.032 0.000 1.006 171 S CA -0.222 58.002 58.200 0.039 0.000 0.957 171 S CB -0.206 63.014 63.200 0.035 0.000 0.773 171 S HN 0.554 nan 8.310 nan 0.000 0.507 172 C N 3.042 122.376 119.300 0.056 0.000 2.373 172 C HA 0.368 4.842 4.460 0.024 0.000 0.354 172 C C 1.396 176.377 174.990 -0.015 0.000 1.249 172 C CA -0.748 58.260 59.018 -0.017 0.000 1.784 172 C CB -0.762 26.916 27.740 -0.103 0.000 2.408 172 C HN 0.433 nan 8.230 nan 0.000 0.542 173 D N 2.939 123.330 120.400 -0.015 0.000 2.133 173 D HA -0.176 4.479 4.640 0.024 0.000 0.192 173 D C 1.669 177.980 176.300 0.018 0.000 1.001 173 D CA 1.691 55.701 54.000 0.016 0.000 0.844 173 D CB -0.309 40.517 40.800 0.043 0.000 0.944 173 D HN 0.927 nan 8.370 nan 0.000 0.447 174 W N 0.549 121.744 121.300 -0.174 0.000 2.355 174 W HA -0.275 4.400 4.660 0.024 0.000 0.309 174 W C 1.622 178.078 176.519 -0.103 0.000 1.206 174 W CA 0.903 58.136 57.345 -0.188 0.000 1.284 174 W CB -0.396 28.892 29.460 -0.287 0.000 1.145 174 W HN 0.020 nan 8.180 nan 0.000 0.502 175 Y N 0.767 120.919 120.300 -0.247 0.000 2.333 175 Y HA -0.154 4.411 4.550 0.024 0.000 0.290 175 Y C 2.748 178.505 175.900 -0.238 0.000 1.144 175 Y CA 1.770 59.689 58.100 -0.302 0.000 1.228 175 Y CB -1.299 37.128 38.460 -0.056 0.000 0.985 175 Y HN 0.077 nan 8.280 nan 0.000 0.542 176 R N 0.086 120.579 120.500 -0.010 0.000 2.066 176 R HA -0.006 4.349 4.340 0.024 0.000 0.224 176 R C 1.916 178.172 176.300 -0.073 0.000 1.122 176 R CA 0.769 56.880 56.100 0.017 0.000 0.974 176 R CB -0.380 29.936 30.300 0.025 0.000 0.871 176 R HN 0.283 nan 8.270 nan 0.000 0.435 177 L N 1.659 122.785 121.223 -0.162 0.000 2.275 177 L HA -0.068 4.287 4.340 0.024 0.000 0.215 177 L C 2.396 179.086 176.870 -0.300 0.000 1.119 177 L CA 0.990 55.733 54.840 -0.163 0.000 0.790 177 L CB -0.337 41.672 42.059 -0.084 0.000 0.919 177 L HN 0.299 nan 8.230 nan 0.000 0.443 178 R N -0.999 119.094 120.500 -0.679 0.000 2.328 178 R HA -0.106 4.249 4.340 0.024 0.000 0.207 178 R C 1.035 177.064 176.300 -0.453 0.000 1.056 178 R CA 0.992 56.625 56.100 -0.778 0.000 1.016 178 R CB -0.376 29.005 30.300 -1.532 0.000 0.872 178 R HN 0.475 nan 8.270 nan 0.000 0.471 179 H N -0.149 118.862 119.070 -0.098 0.000 2.893 179 H HA 0.292 4.862 4.556 0.024 0.000 0.270 179 H C -0.260 175.022 175.328 -0.076 0.000 1.095 179 H CA -0.284 55.725 56.048 -0.065 0.000 1.186 179 H CB 0.659 30.383 29.762 -0.064 0.000 1.562 179 H HN 0.171 nan 8.280 nan 0.000 0.536 180 E N 1.544 121.750 120.200 0.011 0.000 2.248 180 E HA 0.123 4.487 4.350 0.024 0.000 0.272 180 E C 0.192 176.786 176.600 -0.009 0.000 1.008 180 E CA -0.519 55.879 56.400 -0.002 0.000 0.856 180 E CB 1.960 31.661 29.700 0.001 0.000 1.120 180 E HN 0.279 nan 8.360 nan 0.000 0.397 181 E N 0.724 120.913 120.200 -0.018 0.000 2.502 181 E HA 0.156 4.520 4.350 0.024 0.000 0.261 181 E C -1.106 175.517 176.600 0.039 0.000 0.974 181 E CA 0.095 56.490 56.400 -0.008 0.000 0.936 181 E CB 0.393 30.083 29.700 -0.016 0.000 0.926 181 E HN 0.466 nan 8.360 nan 0.000 0.459 182 A N 6.145 129.014 122.820 0.082 0.000 2.679 182 A HA 0.302 4.637 4.320 0.024 0.000 0.288 182 A C -0.408 177.332 177.584 0.259 0.000 1.160 182 A CA -0.620 51.505 52.037 0.147 0.000 0.763 182 A CB 0.776 19.869 19.000 0.155 0.000 1.270 182 A HN 0.584 nan 8.150 nan 0.000 0.417 183 M N 1.491 121.216 119.600 0.209 0.000 2.502 183 M HA 0.175 4.670 4.480 0.024 0.000 0.351 183 M C 0.392 176.786 176.300 0.157 0.000 1.118 183 M CA 0.452 55.861 55.300 0.181 0.000 0.952 183 M CB -0.260 32.350 32.600 0.016 0.000 1.424 183 M HN 0.811 nan 8.290 nan 0.000 0.529 184 T N -3.736 110.962 114.554 0.240 0.000 2.901 184 T HA 0.561 4.926 4.350 0.024 0.000 0.293 184 T C -2.541 172.298 174.700 0.231 0.000 1.084 184 T CA -1.439 60.775 62.100 0.190 0.000 1.008 184 T CB 2.746 71.676 68.868 0.103 0.000 1.170 184 T HN -0.261 nan 8.240 nan 0.000 0.509 185 P HA -0.050 nan 4.420 nan 0.000 0.215 185 P C 0.855 178.209 177.300 0.090 0.000 1.153 185 P CA 1.060 64.245 63.100 0.141 0.000 0.853 185 P CB -0.006 31.761 31.700 0.111 0.000 0.788 186 D N -0.805 119.641 120.400 0.077 0.000 2.123 186 D HA -0.141 4.513 4.640 0.024 0.000 0.196 186 D C 2.015 178.352 176.300 0.062 0.000 0.992 186 D CA 1.656 55.689 54.000 0.055 0.000 0.833 186 D CB -0.880 39.947 40.800 0.045 0.000 0.954 186 D HN 0.043 nan 8.370 nan 0.000 0.455 187 A N 0.233 123.103 122.820 0.083 0.000 1.930 187 A HA -0.109 4.226 4.320 0.024 0.000 0.217 187 A C 2.460 180.097 177.584 0.088 0.000 1.175 187 A CA 1.056 53.146 52.037 0.089 0.000 0.627 187 A CB -0.601 18.465 19.000 0.109 0.000 0.815 187 A HN 0.155 nan 8.150 nan 0.000 0.443 188 V N -0.507 119.454 119.914 0.078 0.000 2.427 188 V HA -0.186 3.948 4.120 0.024 0.000 0.248 188 V C 2.536 178.640 176.094 0.016 0.000 1.051 188 V CA 1.804 64.115 62.300 0.018 0.000 1.048 188 V CB -0.516 31.258 31.823 -0.082 0.000 0.666 188 V HN 0.365 nan 8.190 nan 0.000 0.456 189 V N -0.268 119.663 119.914 0.027 0.000 2.427 189 V HA -0.245 3.889 4.120 0.024 0.000 0.248 189 V C 2.548 178.680 176.094 0.064 0.000 1.051 189 V CA 2.140 64.460 62.300 0.032 0.000 1.048 189 V CB -0.721 31.113 31.823 0.019 0.000 0.666 189 V HN 0.445 nan 8.190 nan 0.000 0.456 190 R N -0.381 120.159 120.500 0.068 0.000 2.091 190 R HA -0.128 4.227 4.340 0.024 0.000 0.238 190 R C 2.272 178.649 176.300 0.129 0.000 1.136 190 R CA 1.581 57.732 56.100 0.085 0.000 0.959 190 R CB -0.298 30.044 30.300 0.071 0.000 0.856 190 R HN 0.428 nan 8.270 nan 0.000 0.437 191 L N -0.429 120.878 121.223 0.141 0.000 2.046 191 L HA -0.143 4.212 4.340 0.024 0.000 0.208 191 L C 2.570 179.575 176.870 0.224 0.000 1.077 191 L CA 1.290 56.274 54.840 0.240 0.000 0.747 191 L CB -0.477 41.739 42.059 0.261 0.000 0.896 191 L HN 0.313 nan 8.230 nan 0.000 0.432 192 A N -0.343 122.511 122.820 0.057 0.000 1.930 192 A HA -0.193 4.142 4.320 0.024 0.000 0.217 192 A C 2.154 179.791 177.584 0.089 0.000 1.175 192 A CA 1.426 53.361 52.037 -0.171 0.000 0.627 192 A CB -0.334 18.311 19.000 -0.591 0.000 0.815 192 A HN 0.429 nan 8.150 nan 0.000 0.443 193 E N -0.286 120.062 120.200 0.246 0.000 2.072 193 E HA -0.074 4.290 4.350 0.024 0.000 0.191 193 E C 2.311 179.094 176.600 0.306 0.000 0.985 193 E CA 0.902 57.518 56.400 0.360 0.000 0.801 193 E CB -0.243 29.585 29.700 0.213 0.000 0.750 193 E HN 0.611 nan 8.360 nan 0.000 0.452 194 A N 1.321 124.289 122.820 0.246 0.000 1.930 194 A HA -0.059 4.276 4.320 0.024 0.000 0.217 194 A C 2.351 180.054 177.584 0.199 0.000 1.175 194 A CA 1.516 53.692 52.037 0.232 0.000 0.627 194 A CB -0.514 18.665 19.000 0.297 0.000 0.815 194 A HN 0.285 nan 8.150 nan 0.000 0.443 195 A N -1.509 121.424 122.820 0.190 0.000 1.930 195 A HA -0.080 4.255 4.320 0.024 0.000 0.217 195 A C 2.120 179.809 177.584 0.175 0.000 1.175 195 A CA 1.622 53.629 52.037 -0.050 0.000 0.627 195 A CB -0.732 18.198 19.000 -0.118 0.000 0.815 195 A HN 0.728 nan 8.150 nan 0.000 0.443 196 Y N 0.665 121.086 120.300 0.202 0.000 2.200 196 Y HA -0.157 4.407 4.550 0.024 0.000 0.290 196 Y C 2.288 178.205 175.900 0.027 0.000 1.137 196 Y CA 1.992 60.208 58.100 0.193 0.000 1.163 196 Y CB -0.360 38.307 38.460 0.345 0.000 0.988 196 Y HN 0.528 nan 8.280 nan 0.000 0.518 197 E N 0.032 120.147 120.200 -0.141 0.000 2.077 197 E HA -0.289 4.075 4.350 0.024 0.000 0.193 197 E C 2.089 178.458 176.600 -0.385 0.000 0.989 197 E CA 1.612 57.845 56.400 -0.278 0.000 0.800 197 E CB -0.135 29.514 29.700 -0.085 0.000 0.746 197 E HN 0.304 nan 8.360 nan 0.000 0.452 198 K N -0.319 119.820 120.400 -0.434 0.000 2.076 198 K HA -0.107 4.228 4.320 0.024 0.000 0.204 198 K C 1.150 177.189 176.600 -0.937 0.000 1.051 198 K CA 1.555 57.401 56.287 -0.735 0.000 0.949 198 K CB -0.170 31.733 32.500 -0.996 0.000 0.726 198 K HN 0.276 nan 8.250 nan 0.000 0.443 199 Y N -1.541 118.446 120.300 -0.521 0.000 2.453 199 Y HA 0.324 4.889 4.550 0.025 0.000 0.247 199 Y C 1.050 176.503 175.900 -0.745 0.000 1.124 199 Y CA -0.143 57.539 58.100 -0.696 0.000 1.243 199 Y CB 0.907 38.700 38.460 -1.111 0.000 1.213 199 Y HN 0.166 nan 8.280 nan 0.000 0.523 200 G N 0.868 109.351 108.800 -0.529 0.000 2.221 200 G HA2 -0.321 3.653 3.960 0.024 0.000 0.265 200 G HA3 -0.321 3.653 3.960 0.024 0.000 0.265 200 G C -0.213 174.616 174.900 -0.118 0.000 1.041 200 G CA -0.288 44.551 45.100 -0.435 0.000 0.807 200 G HN 0.165 nan 8.290 nan 0.000 0.502 201 F N 0.139 120.103 119.950 0.023 0.000 2.602 201 F HA 0.224 4.766 4.527 0.025 0.000 0.367 201 F C 1.594 177.258 175.800 -0.228 0.000 1.126 201 F CA 0.120 57.978 58.000 -0.238 0.000 1.321 201 F CB 0.472 39.042 39.000 -0.716 0.000 1.094 201 F HN 0.032 nan 8.300 nan 0.000 0.594 202 N N 0.582 119.245 118.700 -0.062 0.000 2.454 202 N HA -0.000 4.754 4.740 0.024 0.000 0.177 202 N C -0.475 174.900 175.510 -0.226 0.000 1.049 202 N CA 0.476 53.488 53.050 -0.063 0.000 0.887 202 N CB 0.192 38.686 38.487 0.012 0.000 1.095 202 N HN 0.501 nan 8.380 nan 0.000 0.446 203 D N -0.142 120.030 120.400 -0.380 0.000 2.252 203 D HA 0.424 5.079 4.640 0.024 0.000 0.245 203 D C -0.725 175.091 176.300 -0.807 0.000 1.009 203 D CA -0.174 53.593 54.000 -0.388 0.000 0.870 203 D CB 1.451 42.139 40.800 -0.187 0.000 1.251 203 D HN -0.146 nan 8.370 nan 0.000 0.460 204 F N 0.317 120.116 119.950 -0.252 0.000 2.588 204 F HA 0.401 4.942 4.527 0.024 0.000 0.310 204 F C 0.278 175.891 175.800 -0.312 0.000 1.082 204 F CA -0.967 56.836 58.000 -0.328 0.000 0.929 204 F CB 2.311 41.118 39.000 -0.322 0.000 1.254 204 F HN -0.049 nan 8.300 nan 0.000 0.455 205 K N 2.461 122.765 120.400 -0.161 0.000 2.378 205 K HA 0.735 5.069 4.320 0.024 0.000 0.252 205 K C -2.172 174.299 176.600 -0.215 0.000 0.931 205 K CA -0.822 55.292 56.287 -0.289 0.000 0.794 205 K CB 2.168 34.339 32.500 -0.548 0.000 1.181 205 K HN 0.633 nan 8.250 nan 0.000 0.425 206 L N 3.462 124.561 121.223 -0.207 0.000 2.341 206 L HA 0.475 4.829 4.340 0.024 0.000 0.278 206 L C -0.977 175.758 176.870 -0.225 0.000 1.005 206 L CA -0.385 54.330 54.840 -0.209 0.000 0.818 206 L CB 1.386 43.324 42.059 -0.201 0.000 1.259 206 L HN 0.600 nan 8.230 nan 0.000 0.418 207 K N 3.487 123.681 120.400 -0.343 0.000 2.349 207 K HA 0.604 4.938 4.320 0.024 0.000 0.289 207 K C 0.161 176.728 176.600 -0.055 0.000 1.064 207 K CA 0.363 56.465 56.287 -0.309 0.000 0.947 207 K CB 0.600 32.600 32.500 -0.833 0.000 1.007 207 K HN 0.830 nan 8.250 nan 0.000 0.478 208 G N 1.720 110.530 108.800 0.016 0.000 2.736 208 G HA2 0.468 4.442 3.960 0.024 0.000 0.229 208 G HA3 0.468 4.442 3.960 0.024 0.000 0.229 208 G C 0.340 175.313 174.900 0.121 0.000 1.380 208 G CA -0.580 44.611 45.100 0.152 0.000 1.040 208 G HN 1.068 nan 8.290 nan 0.000 0.568 209 G N -2.536 106.327 108.800 0.106 0.000 2.160 209 G HA2 -0.169 3.805 3.960 0.024 0.000 0.251 209 G HA3 -0.169 3.805 3.960 0.024 0.000 0.251 209 G C 0.641 175.642 174.900 0.167 0.000 1.008 209 G CA 0.798 45.957 45.100 0.099 0.000 0.724 209 G HN 1.086 nan 8.290 nan 0.000 0.514 210 V N -0.703 119.309 119.914 0.164 0.000 2.840 210 V HA 0.434 4.569 4.120 0.024 0.000 0.234 210 V C 1.669 177.760 176.094 -0.004 0.000 1.159 210 V CA 1.316 63.668 62.300 0.087 0.000 1.194 210 V CB -0.036 31.831 31.823 0.072 0.000 0.971 210 V HN 0.323 nan 8.190 nan 0.000 0.494 211 L N -0.351 120.823 121.223 -0.082 0.000 2.421 211 L HA 0.759 5.113 4.340 0.024 0.000 0.267 211 L C 0.416 177.310 176.870 0.039 0.000 1.036 211 L CA -0.767 54.011 54.840 -0.104 0.000 0.829 211 L CB 0.794 42.676 42.059 -0.294 0.000 1.437 211 L HN 0.191 nan 8.230 nan 0.000 0.488 212 A N -0.036 122.791 122.820 0.013 0.000 2.511 212 A HA 0.306 4.640 4.320 0.024 0.000 0.242 212 A C 1.249 178.863 177.584 0.051 0.000 1.069 212 A CA 0.392 52.447 52.037 0.030 0.000 0.763 212 A CB 0.143 19.128 19.000 -0.025 0.000 1.001 212 A HN 0.935 nan 8.150 nan 0.000 0.498 213 G N 0.920 109.738 108.800 0.030 0.000 2.505 213 G HA2 -0.160 3.814 3.960 0.024 0.000 0.220 213 G HA3 -0.160 3.814 3.960 0.024 0.000 0.220 213 G C 1.326 176.128 174.900 -0.162 0.000 1.145 213 G CA 1.822 46.862 45.100 -0.100 0.000 0.761 213 G HN 1.138 nan 8.290 nan 0.000 0.571 214 E N 0.430 120.508 120.200 -0.204 0.000 2.153 214 E HA -0.103 4.262 4.350 0.024 0.000 0.194 214 E C 2.116 178.658 176.600 -0.096 0.000 0.988 214 E CA 1.651 57.932 56.400 -0.198 0.000 0.811 214 E CB -0.534 29.045 29.700 -0.203 0.000 0.746 214 E HN 0.718 nan 8.360 nan 0.000 0.466 215 E N -0.500 119.678 120.200 -0.038 0.000 2.076 215 E HA -0.123 4.242 4.350 0.024 0.000 0.190 215 E C 2.157 178.814 176.600 0.095 0.000 0.979 215 E CA 0.817 57.220 56.400 0.005 0.000 0.807 215 E CB 0.040 29.724 29.700 -0.026 0.000 0.761 215 E HN 0.682 nan 8.360 nan 0.000 0.454 216 E N 0.075 120.370 120.200 0.158 0.000 2.268 216 E HA -0.148 4.216 4.350 0.024 0.000 0.195 216 E C 1.865 178.625 176.600 0.266 0.000 0.995 216 E CA 0.600 57.197 56.400 0.327 0.000 0.836 216 E CB 0.011 29.966 29.700 0.425 0.000 0.763 216 E HN 0.232 nan 8.360 nan 0.000 0.491 217 A N 1.504 124.432 122.820 0.181 0.000 1.969 217 A HA -0.188 4.146 4.320 0.024 0.000 0.218 217 A C 1.926 179.635 177.584 0.209 0.000 1.169 217 A CA 1.069 53.220 52.037 0.190 0.000 0.635 217 A CB -0.136 18.925 19.000 0.102 0.000 0.810 217 A HN 0.042 nan 8.150 nan 0.000 0.445 218 E N 0.271 120.566 120.200 0.158 0.000 2.150 218 E HA -0.086 4.279 4.350 0.024 0.000 0.193 218 E C 2.254 178.937 176.600 0.138 0.000 0.985 218 E CA 1.220 57.709 56.400 0.148 0.000 0.814 218 E CB -0.473 29.288 29.700 0.101 0.000 0.752 218 E HN 0.546 nan 8.360 nan 0.000 0.466 219 S N 0.794 116.591 115.700 0.162 0.000 2.383 219 S HA -0.081 4.403 4.470 0.024 0.000 0.227 219 S C 1.926 176.574 174.600 0.080 0.000 1.026 219 S CA 0.517 58.794 58.200 0.129 0.000 0.981 219 S CB -0.019 63.282 63.200 0.167 0.000 0.818 219 S HN 0.166 nan 8.310 nan 0.000 0.472 220 I N 1.298 121.929 120.570 0.101 0.000 2.226 220 I HA -0.088 4.096 4.170 0.024 0.000 0.245 220 I C 2.284 178.438 176.117 0.061 0.000 1.100 220 I CA 1.033 62.375 61.300 0.071 0.000 1.374 220 I CB -1.512 36.547 38.000 0.099 0.000 1.057 220 I HN 0.148 nan 8.210 nan 0.000 0.413 221 V N 1.415 121.379 119.914 0.084 0.000 2.343 221 V HA -0.249 3.885 4.120 0.024 0.000 0.247 221 V C 2.827 178.942 176.094 0.034 0.000 1.051 221 V CA 1.768 64.099 62.300 0.052 0.000 1.036 221 V CB -1.113 30.760 31.823 0.083 0.000 0.654 221 V HN 0.451 nan 8.190 nan 0.000 0.451 222 A N -0.371 122.476 122.820 0.045 0.000 1.902 222 A HA -0.142 4.192 4.320 0.024 0.000 0.217 222 A C 2.227 179.817 177.584 0.011 0.000 1.181 222 A CA 1.718 53.769 52.037 0.023 0.000 0.623 222 A CB -0.508 18.512 19.000 0.033 0.000 0.818 222 A HN 0.489 nan 8.150 nan 0.000 0.443 223 L N -0.852 120.388 121.223 0.029 0.000 2.046 223 L HA -0.188 4.166 4.340 0.024 0.000 0.208 223 L C 3.095 180.030 176.870 0.109 0.000 1.077 223 L CA 1.073 55.951 54.840 0.063 0.000 0.747 223 L CB -0.492 41.568 42.059 0.001 0.000 0.896 223 L HN 0.447 nan 8.230 nan 0.000 0.432 224 A N -0.691 122.166 122.820 0.061 0.000 1.972 224 A HA -0.226 4.109 4.320 0.024 0.000 0.219 224 A C 2.194 179.793 177.584 0.026 0.000 1.169 224 A CA 1.391 53.462 52.037 0.058 0.000 0.635 224 A CB -0.353 18.662 19.000 0.025 0.000 0.810 224 A HN 0.486 nan 8.150 nan 0.000 0.446 225 Q N -1.343 118.452 119.800 -0.008 0.000 2.123 225 Q HA -0.136 4.218 4.340 0.024 0.000 0.199 225 Q C 2.317 178.252 176.000 -0.108 0.000 0.966 225 Q CA 1.387 57.163 55.803 -0.045 0.000 0.845 225 Q CB -0.118 28.595 28.738 -0.042 0.000 0.907 225 Q HN 0.540 nan 8.270 nan 0.000 0.439 226 R N 0.279 120.682 120.500 -0.161 0.000 2.115 226 R HA -0.043 4.312 4.340 0.024 0.000 0.226 226 R C -0.236 175.655 176.300 -0.682 0.000 1.100 226 R CA 1.115 56.958 56.100 -0.428 0.000 0.980 226 R CB 0.167 30.160 30.300 -0.513 0.000 0.875 226 R HN 0.060 nan 8.270 nan 0.000 0.445 227 F N 1.205 121.103 119.950 -0.086 0.000 2.550 227 F HA 0.388 4.929 4.527 0.024 0.000 0.348 227 F C -1.588 174.198 175.800 -0.023 0.000 1.219 227 F CA -2.241 55.723 58.000 -0.060 0.000 1.203 227 F CB 1.986 40.972 39.000 -0.022 0.000 1.436 227 F HN -0.002 nan 8.300 nan 0.000 0.541 228 P HA -0.193 nan 4.420 nan 0.000 0.221 228 P C 0.961 178.301 177.300 0.066 0.000 1.145 228 P CA 1.338 64.466 63.100 0.047 0.000 0.795 228 P CB 0.486 32.189 31.700 0.004 0.000 0.775 229 Q N -0.850 119.005 119.800 0.091 0.000 2.319 229 Q HA 0.322 4.677 4.340 0.024 0.000 0.202 229 Q C 0.732 176.787 176.000 0.092 0.000 0.896 229 Q CA -0.129 55.721 55.803 0.079 0.000 0.942 229 Q CB -0.086 28.693 28.738 0.069 0.000 1.083 229 Q HN 0.172 nan 8.270 nan 0.000 0.510 230 A N 0.587 123.488 122.820 0.135 0.000 2.354 230 A HA 0.430 4.764 4.320 0.024 0.000 0.269 230 A C -0.341 177.290 177.584 0.079 0.000 1.109 230 A CA -0.321 51.789 52.037 0.121 0.000 0.800 230 A CB 0.393 19.529 19.000 0.227 0.000 1.045 230 A HN 0.192 nan 8.150 nan 0.000 0.489 231 R N 1.054 121.579 120.500 0.041 0.000 2.265 231 R HA 0.540 4.895 4.340 0.024 0.000 0.314 231 R C -0.965 175.326 176.300 -0.015 0.000 1.053 231 R CA 0.175 56.294 56.100 0.032 0.000 0.931 231 R CB 0.585 30.922 30.300 0.061 0.000 1.024 231 R HN 0.683 nan 8.270 nan 0.000 0.457 232 I N 0.855 121.386 120.570 -0.065 0.000 2.730 232 I HA 0.367 4.551 4.170 0.024 0.000 0.298 232 I C -0.021 175.904 176.117 -0.320 0.000 1.089 232 I CA -0.631 60.592 61.300 -0.128 0.000 1.041 232 I CB 2.552 40.531 38.000 -0.035 0.000 1.235 232 I HN 0.468 nan 8.210 nan 0.000 0.423 233 T N 4.651 118.969 114.554 -0.394 0.000 2.864 233 T HA 0.694 5.058 4.350 0.024 0.000 0.299 233 T C -1.896 172.639 174.700 -0.274 0.000 1.166 233 T CA -0.427 61.367 62.100 -0.509 0.000 1.007 233 T CB 1.738 69.989 68.868 -1.028 0.000 1.219 233 T HN 0.359 nan 8.240 nan 0.000 0.506 234 L N 2.930 124.041 121.223 -0.187 0.000 2.365 234 L HA 0.777 5.131 4.340 0.024 0.000 0.273 234 L C -1.432 175.349 176.870 -0.147 0.000 1.000 234 L CA -0.378 54.404 54.840 -0.097 0.000 0.819 234 L CB 1.950 44.044 42.059 0.058 0.000 1.284 234 L HN 0.639 nan 8.230 nan 0.000 0.418 235 D N 5.969 126.274 120.400 -0.157 0.000 2.446 235 D HA 0.460 5.115 4.640 0.024 0.000 0.251 235 D C -2.260 173.911 176.300 -0.215 0.000 1.137 235 D CA -1.827 52.068 54.000 -0.176 0.000 0.890 235 D CB 1.974 42.715 40.800 -0.100 0.000 1.071 235 D HN 0.379 nan 8.370 nan 0.000 0.528 236 P HA 0.137 nan 4.420 nan 0.000 0.262 236 P C -0.665 176.442 177.300 -0.321 0.000 1.304 236 P CA -0.093 62.695 63.100 -0.519 0.000 0.859 236 P CB -0.205 30.668 31.700 -1.380 0.000 1.310 237 N N 0.431 119.013 118.700 -0.197 0.000 2.725 237 N HA -0.182 4.572 4.740 0.024 0.000 0.251 237 N C 0.952 176.402 175.510 -0.100 0.000 1.031 237 N CA 0.954 53.956 53.050 -0.080 0.000 0.720 237 N CB -1.822 36.688 38.487 0.040 0.000 0.930 237 N HN 0.350 nan 8.380 nan 0.000 0.543 238 G N -1.738 106.951 108.800 -0.186 0.000 2.166 238 G HA2 -0.299 3.675 3.960 0.024 0.000 0.260 238 G HA3 -0.299 3.675 3.960 0.024 0.000 0.260 238 G C 1.176 176.013 174.900 -0.104 0.000 0.986 238 G CA 0.809 45.828 45.100 -0.135 0.000 0.683 238 G HN 0.959 nan 8.290 nan 0.000 0.527 239 A N -0.766 121.950 122.820 -0.173 0.000 1.930 239 A HA 0.251 4.585 4.320 0.024 0.000 0.217 239 A C 1.285 178.931 177.584 0.103 0.000 1.175 239 A CA 1.265 53.265 52.037 -0.062 0.000 0.627 239 A CB -0.241 18.720 19.000 -0.064 0.000 0.815 239 A HN 0.625 nan 8.150 nan 0.000 0.443 240 W N 1.130 122.437 121.300 0.011 0.000 2.202 240 W HA 0.457 5.131 4.660 0.022 0.000 0.332 240 W C 0.889 177.418 176.519 0.017 0.000 1.263 240 W CA -0.815 56.539 57.345 0.015 0.000 1.223 240 W CB -0.191 29.282 29.460 0.022 0.000 1.128 240 W HN 0.340 nan 8.180 nan 0.000 0.573 241 S N 1.409 117.262 115.700 0.255 0.000 2.608 241 S HA 0.097 4.581 4.470 0.024 0.000 0.261 241 S C 0.932 175.643 174.600 0.185 0.000 1.314 241 S CA -0.627 57.670 58.200 0.161 0.000 0.992 241 S CB 0.865 64.128 63.200 0.105 0.000 0.935 241 S HN 0.424 nan 8.310 nan 0.000 0.564 242 L N 1.717 123.030 121.223 0.150 0.000 2.012 242 L HA -0.128 4.226 4.340 0.024 0.000 0.210 242 L C 1.971 178.943 176.870 0.168 0.000 1.073 242 L CA 1.959 56.904 54.840 0.175 0.000 0.748 242 L CB -1.588 40.542 42.059 0.117 0.000 0.891 242 L HN 0.855 nan 8.230 nan 0.000 0.431 243 N N -0.933 117.828 118.700 0.102 0.000 2.120 243 N HA -0.191 4.564 4.740 0.024 0.000 0.188 243 N C 1.617 177.157 175.510 0.049 0.000 1.024 243 N CA 1.360 54.448 53.050 0.063 0.000 0.852 243 N CB -0.092 38.414 38.487 0.032 0.000 1.003 243 N HN 0.517 nan 8.380 nan 0.000 0.424 244 E N 0.833 121.057 120.200 0.040 0.000 2.077 244 E HA -0.149 4.216 4.350 0.024 0.000 0.193 244 E C 2.081 178.650 176.600 -0.052 0.000 0.989 244 E CA 0.975 57.340 56.400 -0.058 0.000 0.800 244 E CB -0.062 29.582 29.700 -0.093 0.000 0.746 244 E HN 0.373 nan 8.360 nan 0.000 0.452 245 A N 1.124 124.054 122.820 0.183 0.000 1.902 245 A HA -0.165 4.170 4.320 0.024 0.000 0.217 245 A C 2.173 180.043 177.584 0.476 0.000 1.181 245 A CA 1.056 53.352 52.037 0.431 0.000 0.623 245 A CB -0.550 18.772 19.000 0.537 0.000 0.818 245 A HN 0.138 nan 8.150 nan 0.000 0.443 246 I N -0.579 120.180 120.570 0.315 0.000 2.226 246 I HA -0.258 3.927 4.170 0.024 0.000 0.245 246 I C 2.543 178.695 176.117 0.059 0.000 1.100 246 I CA 1.805 63.173 61.300 0.113 0.000 1.374 246 I CB -0.238 37.775 38.000 0.022 0.000 1.057 246 I HN 0.393 nan 8.210 nan 0.000 0.413 247 K N 1.638 122.059 120.400 0.034 0.000 2.002 247 K HA -0.177 4.157 4.320 0.024 0.000 0.209 247 K C 2.134 178.743 176.600 0.015 0.000 1.048 247 K CA 1.636 57.920 56.287 -0.005 0.000 0.930 247 K CB -0.095 32.369 32.500 -0.060 0.000 0.714 247 K HN 0.229 nan 8.250 nan 0.000 0.438 248 I N 0.543 121.089 120.570 -0.041 0.000 2.252 248 I HA -0.165 4.020 4.170 0.024 0.000 0.245 248 I C 2.479 178.702 176.117 0.176 0.000 1.102 248 I CA 1.288 62.571 61.300 -0.028 0.000 1.385 248 I CB -0.589 37.199 38.000 -0.352 0.000 1.064 248 I HN 0.397 nan 8.210 nan 0.000 0.414 249 G N 0.990 109.944 108.800 0.256 0.000 2.422 249 G HA2 -0.213 3.762 3.960 0.024 0.000 0.218 249 G HA3 -0.213 3.762 3.960 0.024 0.000 0.218 249 G C 1.754 176.734 174.900 0.132 0.000 1.146 249 G CA 0.514 45.790 45.100 0.293 0.000 0.769 249 G HN 0.318 nan 8.290 nan 0.000 0.547 250 K N -0.786 119.659 120.400 0.075 0.000 2.097 250 K HA -0.060 4.275 4.320 0.024 0.000 0.205 250 K C 2.167 178.809 176.600 0.071 0.000 1.050 250 K CA 1.044 57.353 56.287 0.037 0.000 0.938 250 K CB -0.310 32.200 32.500 0.017 0.000 0.718 250 K HN 0.438 nan 8.250 nan 0.000 0.442 251 Y N 1.336 121.635 120.300 -0.002 0.000 2.224 251 Y HA -0.132 4.432 4.550 0.023 0.000 0.289 251 Y C 1.439 177.347 175.900 0.014 0.000 1.146 251 Y CA 1.305 59.403 58.100 -0.003 0.000 1.182 251 Y CB 0.099 38.548 38.460 -0.018 0.000 0.983 251 Y HN -0.074 nan 8.280 nan 0.000 0.524 252 L N 0.458 121.706 121.223 0.042 0.000 2.653 252 L HA 0.068 4.422 4.340 0.024 0.000 0.231 252 L C 1.939 178.800 176.870 -0.015 0.000 1.153 252 L CA -0.009 54.820 54.840 -0.019 0.000 0.933 252 L CB -0.179 41.959 42.059 0.131 0.000 1.175 252 L HN 0.045 nan 8.230 nan 0.000 0.473 253 K N 1.832 122.221 120.400 -0.018 0.000 2.052 253 K HA -0.198 4.136 4.320 0.024 0.000 0.215 253 K C 1.777 178.369 176.600 -0.014 0.000 1.053 253 K CA 2.004 58.288 56.287 -0.005 0.000 0.934 253 K CB -0.630 31.857 32.500 -0.021 0.000 0.717 253 K HN 0.277 nan 8.250 nan 0.000 0.450 254 G N -1.738 107.033 108.800 -0.048 0.000 2.985 254 G HA2 0.000 3.975 3.960 0.024 0.000 0.209 254 G HA3 0.000 3.975 3.960 0.024 0.000 0.209 254 G C 0.974 175.856 174.900 -0.031 0.000 1.165 254 G CA 0.406 45.484 45.100 -0.036 0.000 0.776 254 G HN 0.306 nan 8.290 nan 0.000 0.541 255 S N -0.531 115.150 115.700 -0.032 0.000 2.527 255 S HA 0.324 4.808 4.470 0.024 0.000 0.227 255 S C 0.726 175.323 174.600 -0.004 0.000 1.059 255 S CA -0.324 57.865 58.200 -0.018 0.000 0.919 255 S CB 0.264 63.448 63.200 -0.027 0.000 0.805 255 S HN 0.153 nan 8.310 nan 0.000 0.500 256 L N 1.130 122.354 121.223 0.002 0.000 2.334 256 L HA 0.505 4.859 4.340 0.024 0.000 0.277 256 L C 1.140 178.008 176.870 -0.003 0.000 1.075 256 L CA -0.533 54.295 54.840 -0.020 0.000 0.804 256 L CB 1.173 43.237 42.059 0.008 0.000 1.174 256 L HN 0.147 nan 8.230 nan 0.000 0.438 257 A N 3.134 125.926 122.820 -0.046 0.000 2.030 257 A HA 0.139 4.474 4.320 0.024 0.000 0.215 257 A C 0.081 177.796 177.584 0.218 0.000 1.164 257 A CA 0.880 52.965 52.037 0.080 0.000 0.697 257 A CB 0.058 19.131 19.000 0.122 0.000 0.827 257 A HN 0.743 nan 8.150 nan 0.000 0.457 258 Y N -5.171 115.154 120.300 0.041 0.000 2.702 258 Y HA 0.629 5.194 4.550 0.025 0.000 0.336 258 Y C -0.786 175.151 175.900 0.061 0.000 1.203 258 Y CA -1.469 56.666 58.100 0.057 0.000 1.072 258 Y CB 0.434 38.909 38.460 0.026 0.000 1.327 258 Y HN 0.219 nan 8.280 nan 0.000 0.456 259 A N 1.397 124.357 122.820 0.232 0.000 2.287 259 A HA 0.583 4.918 4.320 0.024 0.000 0.317 259 A C -0.986 176.654 177.584 0.092 0.000 1.220 259 A CA -0.657 51.437 52.037 0.094 0.000 0.835 259 A CB 1.084 20.166 19.000 0.137 0.000 1.180 259 A HN 0.728 nan 8.150 nan 0.000 0.500 260 E N 2.685 122.893 120.200 0.014 0.000 2.146 260 E HA 0.231 4.596 4.350 0.024 0.000 0.282 260 E C -0.773 175.755 176.600 -0.119 0.000 0.989 260 E CA -0.500 55.912 56.400 0.020 0.000 0.799 260 E CB 0.375 30.106 29.700 0.051 0.000 1.088 260 E HN 0.671 nan 8.360 nan 0.000 0.397 261 D N 5.308 125.637 120.400 -0.119 0.000 2.755 261 D HA -0.165 4.489 4.640 0.024 0.000 0.227 261 D C -1.689 174.430 176.300 -0.300 0.000 1.211 261 D CA 0.264 54.161 54.000 -0.171 0.000 0.663 261 D CB -0.325 40.409 40.800 -0.109 0.000 0.983 261 D HN 0.517 nan 8.370 nan 0.000 0.407 262 P HA -0.117 nan 4.420 nan 0.000 0.221 262 P C 0.852 177.998 177.300 -0.256 0.000 1.150 262 P CA 1.078 63.904 63.100 -0.457 0.000 0.800 262 P CB 0.150 31.456 31.700 -0.656 0.000 0.787 263 C N -3.937 115.240 119.300 -0.205 0.000 3.323 263 C HA 0.939 5.413 4.460 0.024 0.000 0.324 263 C C 0.281 175.248 174.990 -0.039 0.000 1.428 263 C CA -0.328 58.665 59.018 -0.042 0.000 1.368 263 C CB 1.534 29.315 27.740 0.068 0.000 1.731 263 C HN 0.337 nan 8.230 nan 0.000 0.455 264 G N -0.588 108.220 108.800 0.012 0.000 2.947 264 G HA2 0.829 4.803 3.960 0.024 0.000 0.293 264 G HA3 0.829 4.803 3.960 0.024 0.000 0.293 264 G C -0.432 174.500 174.900 0.054 0.000 1.243 264 G CA -0.125 44.987 45.100 0.020 0.000 0.802 264 G HN 1.841 nan 8.290 nan 0.000 0.560 265 A N -0.240 122.611 122.820 0.051 0.000 2.531 265 A HA 0.544 4.878 4.320 0.024 0.000 0.236 265 A C 0.324 177.953 177.584 0.076 0.000 1.062 265 A CA 1.224 53.303 52.037 0.072 0.000 0.760 265 A CB -0.425 18.601 19.000 0.043 0.000 0.995 265 A HN 1.161 nan 8.150 nan 0.000 0.501 266 E N 0.554 120.824 120.200 0.116 0.000 2.393 266 E HA 0.371 4.735 4.350 0.024 0.000 0.282 266 E C -0.686 176.014 176.600 0.168 0.000 1.096 266 E CA -0.826 55.640 56.400 0.110 0.000 0.866 266 E CB 0.163 29.927 29.700 0.106 0.000 1.232 266 E HN 0.588 nan 8.360 nan 0.000 0.431 267 Q N 0.152 120.015 119.800 0.104 0.000 2.461 267 Q HA -0.307 4.048 4.340 0.024 0.000 0.273 267 Q C 0.827 176.775 176.000 -0.087 0.000 1.163 267 Q CA 1.312 57.170 55.803 0.091 0.000 0.929 267 Q CB -1.868 27.015 28.738 0.242 0.000 1.334 267 Q HN 1.403 nan 8.270 nan 0.000 0.499 268 G N -1.736 106.980 108.800 -0.140 0.000 2.176 268 G HA2 -0.321 3.654 3.960 0.024 0.000 0.253 268 G HA3 -0.321 3.654 3.960 0.024 0.000 0.253 268 G C -0.134 174.498 174.900 -0.447 0.000 0.979 268 G CA 0.247 45.156 45.100 -0.318 0.000 0.641 268 G HN 0.310 nan 8.290 nan 0.000 0.530 269 F N 2.194 122.145 119.950 0.002 0.000 2.397 269 F HA 0.647 5.185 4.527 0.018 0.000 0.331 269 F C 1.212 177.013 175.800 0.003 0.000 1.090 269 F CA -0.301 57.702 58.000 0.004 0.000 1.065 269 F CB 1.600 40.610 39.000 0.017 0.000 1.184 269 F HN 0.250 nan 8.300 nan 0.000 0.499 270 S N 0.833 116.633 115.700 0.167 0.000 2.624 270 S HA 0.337 4.821 4.470 0.024 0.000 0.263 270 S C 1.330 175.996 174.600 0.110 0.000 1.287 270 S CA -0.288 57.969 58.200 0.094 0.000 0.990 270 S CB 1.109 64.342 63.200 0.054 0.000 0.950 270 S HN 0.866 nan 8.310 nan 0.000 0.561 271 G N 0.504 109.348 108.800 0.073 0.000 2.432 271 G HA2 -0.157 3.817 3.960 0.024 0.000 0.219 271 G HA3 -0.157 3.817 3.960 0.024 0.000 0.219 271 G C 1.539 176.483 174.900 0.073 0.000 1.135 271 G CA 0.344 45.482 45.100 0.063 0.000 0.767 271 G HN 0.773 nan 8.290 nan 0.000 0.550 272 R N 0.175 120.725 120.500 0.083 0.000 2.092 272 R HA 0.032 4.386 4.340 0.024 0.000 0.231 272 R C 2.516 178.875 176.300 0.098 0.000 1.119 272 R CA 1.301 57.458 56.100 0.095 0.000 0.970 272 R CB -0.188 30.181 30.300 0.115 0.000 0.864 272 R HN 0.436 nan 8.270 nan 0.000 0.440 273 E N -0.006 120.258 120.200 0.107 0.000 2.072 273 E HA -0.133 4.231 4.350 0.024 0.000 0.191 273 E C 1.990 178.624 176.600 0.056 0.000 0.985 273 E CA 1.239 57.699 56.400 0.100 0.000 0.801 273 E CB 0.094 29.905 29.700 0.185 0.000 0.750 273 E HN 0.078 nan 8.360 nan 0.000 0.452 274 V N 1.352 121.314 119.914 0.079 0.000 2.307 274 V HA -0.256 3.879 4.120 0.024 0.000 0.245 274 V C 2.307 178.464 176.094 0.104 0.000 1.045 274 V CA 1.427 63.764 62.300 0.061 0.000 1.024 274 V CB -0.367 31.510 31.823 0.090 0.000 0.651 274 V HN 0.340 nan 8.190 nan 0.000 0.449 275 M N -0.119 119.543 119.600 0.104 0.000 2.213 275 M HA -0.161 4.333 4.480 0.024 0.000 0.263 275 M C 2.394 178.806 176.300 0.187 0.000 1.062 275 M CA 2.086 57.466 55.300 0.134 0.000 1.105 275 M CB -0.933 31.713 32.600 0.077 0.000 1.385 275 M HN 0.443 nan 8.290 nan 0.000 0.417 276 A N 0.320 123.215 122.820 0.125 0.000 1.930 276 A HA -0.154 4.181 4.320 0.024 0.000 0.217 276 A C 1.986 179.624 177.584 0.089 0.000 1.175 276 A CA 1.512 53.612 52.037 0.105 0.000 0.627 276 A CB -0.564 18.480 19.000 0.074 0.000 0.815 276 A HN 0.549 nan 8.150 nan 0.000 0.443 277 E N -1.348 118.894 120.200 0.070 0.000 2.072 277 E HA -0.137 4.227 4.350 0.024 0.000 0.191 277 E C 1.752 178.391 176.600 0.065 0.000 0.985 277 E CA 1.175 57.592 56.400 0.029 0.000 0.801 277 E CB -0.270 29.412 29.700 -0.029 0.000 0.750 277 E HN 0.725 nan 8.360 nan 0.000 0.452 278 F N 2.126 122.085 119.950 0.016 0.000 2.102 278 F HA -0.193 4.346 4.527 0.019 0.000 0.298 278 F C 2.430 178.257 175.800 0.045 0.000 1.105 278 F CA 1.691 59.716 58.000 0.042 0.000 1.239 278 F CB -0.077 38.964 39.000 0.069 0.000 0.991 278 F HN -0.223 nan 8.300 nan 0.000 0.474 279 R N 0.366 120.996 120.500 0.216 0.000 2.083 279 R HA -0.214 4.141 4.340 0.024 0.000 0.237 279 R C 2.635 178.908 176.300 -0.045 0.000 1.137 279 R CA 1.933 58.102 56.100 0.115 0.000 0.951 279 R CB -0.482 29.933 30.300 0.193 0.000 0.851 279 R HN 0.331 nan 8.270 nan 0.000 0.434 280 R N -0.327 120.159 120.500 -0.024 0.000 2.115 280 R HA -0.053 4.302 4.340 0.024 0.000 0.230 280 R C 1.920 178.168 176.300 -0.087 0.000 1.111 280 R CA 1.319 57.395 56.100 -0.041 0.000 0.976 280 R CB -0.141 30.147 30.300 -0.019 0.000 0.870 280 R HN 0.333 nan 8.270 nan 0.000 0.445 281 A N -0.269 122.468 122.820 -0.139 0.000 1.970 281 A HA -0.081 4.253 4.320 0.024 0.000 0.216 281 A C 2.006 179.465 177.584 -0.208 0.000 1.170 281 A CA 1.598 53.542 52.037 -0.155 0.000 0.645 281 A CB -0.294 18.616 19.000 -0.150 0.000 0.816 281 A HN 0.576 nan 8.150 nan 0.000 0.447 282 T N -5.648 108.704 114.554 -0.337 0.000 3.023 282 T HA 0.404 4.768 4.350 0.024 0.000 0.249 282 T C 1.516 176.115 174.700 -0.169 0.000 1.050 282 T CA 1.181 63.093 62.100 -0.313 0.000 1.088 282 T CB 0.107 68.624 68.868 -0.585 0.000 0.946 282 T HN 1.627 nan 8.240 nan 0.000 0.480 283 G N 1.452 110.171 108.800 -0.134 0.000 2.159 283 G HA2 -0.199 3.775 3.960 0.024 0.000 0.256 283 G HA3 -0.199 3.775 3.960 0.024 0.000 0.256 283 G C -0.081 174.818 174.900 -0.002 0.000 0.977 283 G CA 0.239 45.311 45.100 -0.047 0.000 0.652 283 G HN 0.639 nan 8.290 nan 0.000 0.531 284 L N 1.156 122.380 121.223 0.001 0.000 2.326 284 L HA 0.400 4.754 4.340 0.024 0.000 0.278 284 L C -1.679 175.308 176.870 0.195 0.000 1.092 284 L CA -2.062 52.849 54.840 0.119 0.000 0.810 284 L CB 1.286 43.468 42.059 0.204 0.000 1.153 284 L HN -0.097 nan 8.230 nan 0.000 0.439 285 P HA 0.100 nan 4.420 nan 0.000 0.272 285 P C -0.848 176.605 177.300 0.254 0.000 1.223 285 P CA -0.225 62.987 63.100 0.186 0.000 0.784 285 P CB 0.750 32.547 31.700 0.162 0.000 0.923 286 T N -1.075 113.596 114.554 0.194 0.000 2.912 286 T HA 0.844 5.208 4.350 0.024 0.000 0.288 286 T C -0.755 173.994 174.700 0.081 0.000 1.030 286 T CA -0.877 61.329 62.100 0.177 0.000 1.020 286 T CB 1.800 70.766 68.868 0.163 0.000 1.056 286 T HN 0.384 nan 8.240 nan 0.000 0.480 287 A N 1.101 123.971 122.820 0.082 0.000 2.469 287 A HA 0.950 5.285 4.320 0.024 0.000 0.299 287 A C -0.192 177.401 177.584 0.014 0.000 1.098 287 A CA -0.919 51.113 52.037 -0.009 0.000 0.737 287 A CB 2.002 20.976 19.000 -0.042 0.000 1.312 287 A HN 1.165 nan 8.150 nan 0.000 0.414 288 T N 0.149 114.703 114.554 -0.000 0.000 2.886 288 T HA 0.462 4.827 4.350 0.024 0.000 0.330 288 T C -1.248 173.485 174.700 0.054 0.000 1.488 288 T CA -0.123 61.991 62.100 0.023 0.000 1.054 288 T CB 0.884 69.768 68.868 0.027 0.000 1.348 288 T HN 1.031 nan 8.240 nan 0.000 0.489 289 N N 3.344 122.078 118.700 0.057 0.000 2.387 289 N HA 0.189 4.943 4.740 0.024 0.000 0.259 289 N C 0.336 175.823 175.510 -0.038 0.000 1.369 289 N CA -0.336 52.762 53.050 0.080 0.000 0.867 289 N CB 0.520 39.023 38.487 0.027 0.000 1.341 289 N HN 0.529 nan 8.380 nan 0.000 0.495 290 M N -0.010 119.577 119.600 -0.022 0.000 2.363 290 M HA 0.301 4.795 4.480 0.024 0.000 0.243 290 M C 1.625 177.901 176.300 -0.039 0.000 1.364 290 M CA 0.327 55.589 55.300 -0.063 0.000 1.104 290 M CB 0.462 33.035 32.600 -0.045 0.000 1.570 290 M HN 0.105 nan 8.290 nan 0.000 0.564 291 I N -1.944 118.629 120.570 0.005 0.000 3.968 291 I HA 0.466 4.650 4.170 0.024 0.000 0.328 291 I C 0.617 176.772 176.117 0.063 0.000 1.290 291 I CA -0.067 61.250 61.300 0.029 0.000 1.163 291 I CB 0.356 38.381 38.000 0.042 0.000 1.024 291 I HN 0.041 nan 8.210 nan 0.000 0.413 292 A N 1.591 124.465 122.820 0.090 0.000 3.216 292 A HA 0.457 4.791 4.320 0.024 0.000 0.321 292 A C 0.673 178.408 177.584 0.252 0.000 1.042 292 A CA 0.026 52.157 52.037 0.156 0.000 0.838 292 A CB -0.500 18.601 19.000 0.167 0.000 1.136 292 A HN 0.372 nan 8.150 nan 0.000 0.483 293 T N -2.852 111.742 114.554 0.067 0.000 3.054 293 T HA 0.367 4.732 4.350 0.024 0.000 0.255 293 T C 0.111 174.391 174.700 -0.699 0.000 1.035 293 T CA 0.653 62.705 62.100 -0.081 0.000 0.941 293 T CB -0.388 68.299 68.868 -0.302 0.000 1.026 293 T HN 0.621 nan 8.240 nan 0.000 0.533 294 D N -1.723 118.331 120.400 -0.577 0.000 2.643 294 D HA 0.276 4.931 4.640 0.024 0.000 0.283 294 D C -0.039 176.094 176.300 -0.277 0.000 1.242 294 D CA -1.161 52.346 54.000 -0.822 0.000 0.863 294 D CB -0.058 40.497 40.800 -0.407 0.000 1.382 294 D HN 0.036 nan 8.370 nan 0.000 0.444 295 W N -0.231 121.098 121.300 0.049 0.000 2.402 295 W HA 0.083 4.751 4.660 0.013 0.000 0.286 295 W C 2.516 179.095 176.519 0.101 0.000 1.221 295 W CA 0.584 58.055 57.345 0.209 0.000 1.257 295 W CB -0.020 29.553 29.460 0.189 0.000 1.120 295 W HN 0.384 nan 8.180 nan 0.000 0.551 296 R N 0.777 121.415 120.500 0.231 0.000 2.073 296 R HA -0.197 4.158 4.340 0.024 0.000 0.234 296 R C 2.002 178.360 176.300 0.097 0.000 1.134 296 R CA 1.849 58.023 56.100 0.123 0.000 0.952 296 R CB -0.421 29.939 30.300 0.102 0.000 0.850 296 R HN 0.259 nan 8.270 nan 0.000 0.433 297 Q N -0.322 119.549 119.800 0.119 0.000 2.167 297 Q HA -0.183 4.172 4.340 0.024 0.000 0.202 297 Q C 2.025 178.124 176.000 0.165 0.000 0.970 297 Q CA 1.516 57.407 55.803 0.146 0.000 0.855 297 Q CB -0.076 28.714 28.738 0.087 0.000 0.911 297 Q HN 0.250 nan 8.270 nan 0.000 0.438 298 M N 0.377 120.094 119.600 0.196 0.000 2.175 298 M HA -0.044 4.450 4.480 0.024 0.000 0.264 298 M C 1.862 178.287 176.300 0.209 0.000 1.063 298 M CA 1.746 57.186 55.300 0.233 0.000 1.119 298 M CB -0.659 32.127 32.600 0.310 0.000 1.377 298 M HN 0.180 nan 8.290 nan 0.000 0.415 299 G N -0.746 108.142 108.800 0.147 0.000 2.446 299 G HA2 -0.249 3.726 3.960 0.024 0.000 0.217 299 G HA3 -0.249 3.726 3.960 0.024 0.000 0.217 299 G C 1.437 176.316 174.900 -0.034 0.000 1.168 299 G CA 1.189 46.301 45.100 0.021 0.000 0.771 299 G HN 0.570 nan 8.290 nan 0.000 0.551 300 H N 0.255 119.404 119.070 0.132 0.000 2.428 300 H HA 0.001 4.561 4.556 0.006 0.000 0.296 300 H C 2.890 178.279 175.328 0.102 0.000 1.062 300 H CA 1.480 57.590 56.048 0.103 0.000 1.350 300 H CB -0.626 29.189 29.762 0.089 0.000 1.403 300 H HN 0.246 nan 8.280 nan 0.000 0.533 301 T N 1.573 116.252 114.554 0.209 0.000 2.746 301 T HA -0.082 4.282 4.350 0.024 0.000 0.267 301 T C 2.403 177.188 174.700 0.142 0.000 1.039 301 T CA 0.788 62.986 62.100 0.164 0.000 1.142 301 T CB -0.246 68.713 68.868 0.153 0.000 0.866 301 T HN 0.199 nan 8.240 nan 0.000 0.444 302 L N 0.601 121.911 121.223 0.144 0.000 2.093 302 L HA -0.057 4.298 4.340 0.024 0.000 0.208 302 L C 2.849 179.767 176.870 0.080 0.000 1.085 302 L CA 0.860 55.770 54.840 0.116 0.000 0.755 302 L CB -0.550 41.587 42.059 0.130 0.000 0.904 302 L HN 0.214 nan 8.230 nan 0.000 0.435 303 S N 0.151 115.910 115.700 0.098 0.000 2.368 303 S HA -0.081 4.404 4.470 0.024 0.000 0.225 303 S C 1.870 176.520 174.600 0.084 0.000 1.030 303 S CA 1.195 59.448 58.200 0.088 0.000 0.999 303 S CB -0.163 63.116 63.200 0.131 0.000 0.844 303 S HN 0.304 nan 8.310 nan 0.000 0.459 304 L N 0.774 122.059 121.223 0.104 0.000 2.509 304 L HA 0.158 4.512 4.340 0.024 0.000 0.222 304 L C 0.285 177.201 176.870 0.077 0.000 1.123 304 L CA 0.180 55.073 54.840 0.089 0.000 0.856 304 L CB -0.385 41.736 42.059 0.104 0.000 0.985 304 L HN 0.248 nan 8.230 nan 0.000 0.456 305 Q N -0.188 119.659 119.800 0.079 0.000 2.452 305 Q HA -0.210 4.145 4.340 0.024 0.000 0.318 305 Q C 1.003 177.053 176.000 0.084 0.000 1.386 305 Q CA 0.449 56.296 55.803 0.074 0.000 0.872 305 Q CB -1.682 27.088 28.738 0.054 0.000 1.151 305 Q HN 0.446 nan 8.270 nan 0.000 0.417 306 S N -1.263 114.495 115.700 0.096 0.000 2.470 306 S HA 0.117 4.602 4.470 0.024 0.000 0.225 306 S C 0.740 175.400 174.600 0.101 0.000 1.006 306 S CA 0.484 58.745 58.200 0.102 0.000 0.934 306 S CB 0.716 63.977 63.200 0.103 0.000 0.778 306 S HN 0.305 nan 8.310 nan 0.000 0.517 307 V N 2.002 121.971 119.914 0.091 0.000 2.638 307 V HA 0.315 4.450 4.120 0.024 0.000 0.306 307 V C -0.530 175.602 176.094 0.063 0.000 1.052 307 V CA -0.694 61.651 62.300 0.074 0.000 0.885 307 V CB 2.071 33.931 31.823 0.063 0.000 0.999 307 V HN 0.073 nan 8.190 nan 0.000 0.424 308 D N 2.917 123.344 120.400 0.045 0.000 2.277 308 D HA 0.267 4.922 4.640 0.024 0.000 0.209 308 D C 0.246 176.534 176.300 -0.021 0.000 0.970 308 D CA 0.792 54.809 54.000 0.029 0.000 0.874 308 D CB 0.531 41.350 40.800 0.032 0.000 0.982 308 D HN 0.493 nan 8.370 nan 0.000 0.504 309 I N 2.175 122.700 120.570 -0.075 0.000 2.537 309 I HA 0.257 4.441 4.170 0.024 0.000 0.276 309 I C -2.556 173.469 176.117 -0.152 0.000 1.063 309 I CA -2.080 59.122 61.300 -0.164 0.000 1.144 309 I CB 1.816 39.598 38.000 -0.364 0.000 1.252 309 I HN -0.273 nan 8.210 nan 0.000 0.480 310 P HA 0.213 nan 4.420 nan 0.000 0.287 310 P C -0.595 176.544 177.300 -0.269 0.000 1.294 310 P CA -0.223 62.803 63.100 -0.123 0.000 0.776 310 P CB 1.160 32.805 31.700 -0.092 0.000 0.889 311 L N 3.298 124.406 121.223 -0.191 0.000 2.358 311 L HA 0.338 4.692 4.340 0.024 0.000 0.274 311 L C 1.066 177.810 176.870 -0.208 0.000 1.136 311 L CA -0.620 54.056 54.840 -0.273 0.000 0.970 311 L CB 0.255 42.263 42.059 -0.085 0.000 1.314 311 L HN 0.355 nan 8.230 nan 0.000 0.427 312 A N 1.870 124.393 122.820 -0.494 0.000 3.004 312 A HA 0.073 4.407 4.320 0.024 0.000 0.286 312 A C 0.211 177.613 177.584 -0.303 0.000 1.632 312 A CA -0.492 51.229 52.037 -0.527 0.000 1.339 312 A CB -0.422 18.065 19.000 -0.855 0.000 1.136 312 A HN 0.624 nan 8.150 nan 0.000 0.577 313 D N 3.687 123.909 120.400 -0.297 0.000 2.451 313 D HA 0.007 4.661 4.640 0.024 0.000 0.254 313 D C -1.031 175.163 176.300 -0.176 0.000 1.204 313 D CA -1.516 52.328 54.000 -0.261 0.000 0.896 313 D CB 1.005 41.608 40.800 -0.327 0.000 1.136 313 D HN 0.279 nan 8.370 nan 0.000 0.499 314 P HA -0.165 nan 4.420 nan 0.000 0.223 314 P C 0.628 177.934 177.300 0.009 0.000 1.144 314 P CA 1.165 64.293 63.100 0.048 0.000 0.783 314 P CB 0.124 31.851 31.700 0.045 0.000 0.771 315 H N -0.174 118.968 119.070 0.120 0.000 2.389 315 H HA -0.042 4.528 4.556 0.024 0.000 0.299 315 H C 1.542 177.087 175.328 0.363 0.000 1.081 315 H CA 1.646 57.854 56.048 0.266 0.000 1.345 315 H CB -0.866 29.090 29.762 0.324 0.000 1.393 315 H HN 0.324 nan 8.280 nan 0.000 0.520 316 F N -4.571 115.601 119.950 0.369 0.000 2.653 316 F HA 0.283 4.823 4.527 0.021 0.000 0.304 316 F C 0.760 176.514 175.800 -0.077 0.000 1.092 316 F CA -0.671 57.344 58.000 0.025 0.000 1.279 316 F CB -0.124 38.832 39.000 -0.073 0.000 1.044 316 F HN -0.032 nan 8.300 nan 0.000 0.564 317 W N 2.093 123.395 121.300 0.004 0.000 2.865 317 W HA 0.267 4.938 4.660 0.018 0.000 0.300 317 W C 0.291 176.850 176.519 0.066 0.000 1.096 317 W CA 1.153 58.510 57.345 0.020 0.000 1.524 317 W CB 0.464 29.875 29.460 -0.083 0.000 0.991 317 W HN 0.195 nan 8.180 nan 0.000 0.571 318 T N -2.888 111.826 114.554 0.267 0.000 0.541 318 T HA -0.301 4.064 4.350 0.024 0.000 0.774 318 T C 0.434 175.240 174.700 0.177 0.000 0.992 318 T CA 0.449 62.666 62.100 0.195 0.000 4.077 318 T CB -0.839 68.150 68.868 0.203 0.000 2.303 318 T HN 0.110 nan 8.240 nan 0.000 0.398 319 M N 1.426 121.096 119.600 0.117 0.000 2.067 319 M HA -0.125 4.370 4.480 0.024 0.000 0.260 319 M C 2.747 179.111 176.300 0.107 0.000 1.069 319 M CA 2.553 57.910 55.300 0.095 0.000 1.117 319 M CB -0.521 32.114 32.600 0.059 0.000 1.334 319 M HN 0.791 nan 8.290 nan 0.000 0.407 320 Q N -0.191 119.685 119.800 0.127 0.000 2.224 320 Q HA -0.081 4.273 4.340 0.024 0.000 0.203 320 Q C 2.203 178.301 176.000 0.164 0.000 0.970 320 Q CA 1.265 57.142 55.803 0.124 0.000 0.865 320 Q CB -0.315 28.507 28.738 0.139 0.000 0.922 320 Q HN 0.694 nan 8.270 nan 0.000 0.445 321 G N 0.034 108.981 108.800 0.244 0.000 2.404 321 G HA2 -0.266 3.708 3.960 0.024 0.000 0.215 321 G HA3 -0.266 3.708 3.960 0.024 0.000 0.215 321 G C 1.432 176.475 174.900 0.239 0.000 1.174 321 G CA 0.841 46.173 45.100 0.387 0.000 0.780 321 G HN 0.342 nan 8.290 nan 0.000 0.537 322 S N -0.254 115.538 115.700 0.154 0.000 2.383 322 S HA -0.112 4.372 4.470 0.024 0.000 0.229 322 S C 2.476 177.055 174.600 -0.035 0.000 1.030 322 S CA 1.567 59.784 58.200 0.027 0.000 1.002 322 S CB -0.262 63.036 63.200 0.163 0.000 0.829 322 S HN 0.104 nan 8.310 nan 0.000 0.467 323 V N 1.960 121.835 119.914 -0.065 0.000 2.427 323 V HA -0.061 4.074 4.120 0.024 0.000 0.248 323 V C 2.695 178.693 176.094 -0.160 0.000 1.051 323 V CA 1.670 63.840 62.300 -0.216 0.000 1.048 323 V CB -0.663 31.079 31.823 -0.135 0.000 0.666 323 V HN 0.429 nan 8.190 nan 0.000 0.456 324 R N -0.434 120.070 120.500 0.008 0.000 2.120 324 R HA -0.102 4.252 4.340 0.024 0.000 0.234 324 R C 2.219 178.589 176.300 0.116 0.000 1.123 324 R CA 1.249 57.403 56.100 0.090 0.000 0.975 324 R CB -0.374 30.077 30.300 0.252 0.000 0.866 324 R HN 0.419 nan 8.270 nan 0.000 0.446 325 V N 0.731 120.663 119.914 0.031 0.000 2.427 325 V HA -0.204 3.931 4.120 0.024 0.000 0.248 325 V C 2.428 178.481 176.094 -0.069 0.000 1.051 325 V CA 1.846 64.088 62.300 -0.096 0.000 1.048 325 V CB -0.568 30.945 31.823 -0.516 0.000 0.666 325 V HN 0.366 nan 8.190 nan 0.000 0.456 326 A N -0.729 121.899 122.820 -0.319 0.000 1.902 326 A HA -0.284 4.050 4.320 0.024 0.000 0.217 326 A C 2.180 179.609 177.584 -0.259 0.000 1.181 326 A CA 1.925 53.605 52.037 -0.595 0.000 0.623 326 A CB -0.451 17.721 19.000 -1.380 0.000 0.818 326 A HN 0.612 nan 8.150 nan 0.000 0.443 327 Q N -1.317 118.356 119.800 -0.211 0.000 2.084 327 Q HA -0.145 4.209 4.340 0.024 0.000 0.202 327 Q C 2.218 178.135 176.000 -0.138 0.000 0.978 327 Q CA 1.610 57.339 55.803 -0.124 0.000 0.844 327 Q CB -0.266 28.406 28.738 -0.110 0.000 0.898 327 Q HN 0.780 nan 8.270 nan 0.000 0.426 328 M N -0.076 119.413 119.600 -0.184 0.000 2.159 328 M HA -0.210 4.285 4.480 0.024 0.000 0.263 328 M C 1.920 178.018 176.300 -0.335 0.000 1.063 328 M CA 1.330 56.385 55.300 -0.408 0.000 1.110 328 M CB -0.122 32.337 32.600 -0.234 0.000 1.374 328 M HN 0.372 nan 8.290 nan 0.000 0.411 329 C N -0.269 118.983 119.300 -0.079 0.000 2.436 329 C HA -0.180 4.295 4.460 0.024 0.000 0.277 329 C C 2.650 177.680 174.990 0.067 0.000 1.241 329 C CA 1.530 60.576 59.018 0.046 0.000 1.721 329 C CB -1.539 26.278 27.740 0.128 0.000 2.043 329 C HN 0.686 nan 8.230 nan 0.000 0.472 330 H N 1.164 120.206 119.070 -0.047 0.000 2.352 330 H HA -0.131 4.441 4.556 0.026 0.000 0.299 330 H C 1.975 177.293 175.328 -0.017 0.000 1.097 330 H CA 2.211 58.240 56.048 -0.030 0.000 1.311 330 H CB -0.281 29.442 29.762 -0.065 0.000 1.377 330 H HN 0.557 nan 8.280 nan 0.000 0.504 331 E N -1.149 118.948 120.200 -0.172 0.000 2.150 331 E HA -0.093 4.271 4.350 0.024 0.000 0.193 331 E C 1.009 177.660 176.600 0.086 0.000 0.985 331 E CA 0.779 57.070 56.400 -0.182 0.000 0.814 331 E CB 0.071 29.629 29.700 -0.237 0.000 0.752 331 E HN 0.448 nan 8.360 nan 0.000 0.466 332 F N -1.040 118.893 119.950 -0.030 0.000 2.721 332 F HA 0.332 4.893 4.527 0.056 0.000 0.301 332 F C 1.597 177.392 175.800 -0.008 0.000 1.096 332 F CA 0.457 58.452 58.000 -0.008 0.000 1.308 332 F CB 0.607 39.624 39.000 0.028 0.000 1.086 332 F HN 0.062 nan 8.300 nan 0.000 0.587 333 G N 0.542 109.434 108.800 0.154 0.000 2.159 333 G HA2 -0.235 3.739 3.960 0.024 0.000 0.227 333 G HA3 -0.235 3.739 3.960 0.024 0.000 0.227 333 G C 0.341 175.303 174.900 0.103 0.000 0.986 333 G CA 0.108 45.266 45.100 0.095 0.000 0.651 333 G HN 0.244 nan 8.290 nan 0.000 0.523 334 L N -0.064 121.236 121.223 0.128 0.000 2.567 334 L HA 0.729 5.083 4.340 0.024 0.000 0.238 334 L C 0.599 177.523 176.870 0.091 0.000 1.168 334 L CA -0.440 54.463 54.840 0.104 0.000 0.817 334 L CB 0.825 42.957 42.059 0.121 0.000 1.409 334 L HN 0.090 nan 8.230 nan 0.000 0.502 335 T N -0.846 113.745 114.554 0.061 0.000 2.840 335 T HA 0.217 4.582 4.350 0.024 0.000 0.287 335 T C -1.090 173.644 174.700 0.057 0.000 0.991 335 T CA -0.346 61.789 62.100 0.058 0.000 0.964 335 T CB 0.939 69.805 68.868 -0.003 0.000 0.954 335 T HN 0.433 nan 8.240 nan 0.000 0.438 336 W N 3.214 124.463 121.300 -0.086 0.000 2.261 336 W HA 0.605 5.277 4.660 0.020 0.000 0.323 336 W C 0.331 176.771 176.519 -0.133 0.000 1.243 336 W CA 0.371 57.644 57.345 -0.121 0.000 1.210 336 W CB 0.647 30.037 29.460 -0.117 0.000 1.149 336 W HN 0.839 nan 8.180 nan 0.000 0.562 337 G N 1.904 110.089 108.800 -1.025 0.000 2.788 337 G HA2 0.550 4.524 3.960 0.024 0.000 0.293 337 G HA3 0.550 4.524 3.960 0.024 0.000 0.293 337 G C -1.744 172.210 174.900 -1.576 0.000 1.392 337 G CA -0.784 43.677 45.100 -1.065 0.000 0.810 337 G HN 0.519 nan 8.290 nan 0.000 0.508 338 S N -1.338 113.791 115.700 -0.952 0.000 2.540 338 S HA 0.554 5.038 4.470 0.024 0.000 0.275 338 S C -1.175 173.219 174.600 -0.344 0.000 1.123 338 S CA -0.762 57.026 58.200 -0.687 0.000 0.907 338 S CB 1.299 64.131 63.200 -0.615 0.000 1.081 338 S HN 0.936 nan 8.310 nan 0.000 0.476 339 H N 2.028 120.946 119.070 -0.255 0.000 2.525 339 H HA 0.802 5.373 4.556 0.025 0.000 0.340 339 H C -0.484 174.846 175.328 0.003 0.000 1.168 339 H CA -0.015 56.002 56.048 -0.051 0.000 1.247 339 H CB 1.705 31.545 29.762 0.130 0.000 1.568 339 H HN 0.718 nan 8.280 nan 0.000 0.536 340 S N 3.202 118.447 115.700 -0.759 0.000 2.685 340 S HA 0.478 4.963 4.470 0.024 0.000 0.282 340 S C -1.463 172.955 174.600 -0.304 0.000 1.159 340 S CA -0.905 57.075 58.200 -0.366 0.000 0.833 340 S CB 2.701 65.892 63.200 -0.016 0.000 1.151 340 S HN 0.725 nan 8.310 nan 0.000 0.485 341 D N 0.290 120.565 120.400 -0.207 0.000 2.552 341 D HA 0.381 5.035 4.640 0.024 0.000 0.239 341 D C -1.236 174.681 176.300 -0.638 0.000 1.139 341 D CA -0.564 53.104 54.000 -0.552 0.000 0.914 341 D CB 1.461 42.137 40.800 -0.207 0.000 1.461 341 D HN 0.689 nan 8.370 nan 0.000 0.462 342 N N 0.909 119.047 118.700 -0.936 0.000 2.294 342 N HA 0.102 4.857 4.740 0.024 0.000 0.263 342 N C -0.409 174.779 175.510 -0.537 0.000 1.281 342 N CA 1.017 53.579 53.050 -0.813 0.000 0.846 342 N CB 0.085 37.871 38.487 -1.168 0.000 1.061 342 N HN 0.400 nan 8.380 nan 0.000 0.478 343 H N -0.500 118.387 119.070 -0.306 0.000 2.966 343 H HA 0.598 5.168 4.556 0.024 0.000 0.330 343 H C -1.235 174.149 175.328 0.094 0.000 1.292 343 H CA -1.013 55.038 56.048 0.005 0.000 1.127 343 H CB 0.486 30.310 29.762 0.103 0.000 1.863 343 H HN 0.261 nan 8.280 nan 0.000 0.543 344 F N -0.125 120.129 119.950 0.506 0.000 2.456 344 F HA 0.181 4.722 4.527 0.024 0.000 0.364 344 F C 1.338 177.181 175.800 0.071 0.000 1.092 344 F CA -0.412 57.844 58.000 0.426 0.000 1.125 344 F CB 0.644 39.836 39.000 0.320 0.000 1.543 344 F HN 0.787 nan 8.300 nan 0.000 0.504 345 D N -0.364 120.062 120.400 0.043 0.000 2.348 345 D HA -0.084 4.570 4.640 0.024 0.000 0.216 345 D C 1.727 177.813 176.300 -0.356 0.000 0.970 345 D CA 1.114 54.842 54.000 -0.453 0.000 0.889 345 D CB -0.488 40.103 40.800 -0.349 0.000 0.912 345 D HN 0.438 nan 8.370 nan 0.000 0.524 346 I N 0.442 120.940 120.570 -0.121 0.000 2.233 346 I HA -0.197 3.988 4.170 0.024 0.000 0.243 346 I C 2.201 178.197 176.117 -0.201 0.000 1.093 346 I CA 0.724 61.932 61.300 -0.154 0.000 1.380 346 I CB -0.151 37.830 38.000 -0.032 0.000 1.067 346 I HN -0.082 nan 8.210 nan 0.000 0.413 347 S N 0.954 116.605 115.700 -0.082 0.000 2.382 347 S HA -0.164 4.320 4.470 0.024 0.000 0.228 347 S C 1.927 176.104 174.600 -0.705 0.000 1.027 347 S CA 1.110 59.248 58.200 -0.104 0.000 0.991 347 S CB -0.394 62.872 63.200 0.110 0.000 0.823 347 S HN 0.283 nan 8.310 nan 0.000 0.469 348 L N 2.083 122.803 121.223 -0.837 0.000 2.013 348 L HA -0.146 4.209 4.340 0.024 0.000 0.212 348 L C 2.303 178.488 176.870 -1.141 0.000 1.073 348 L CA 2.141 56.224 54.840 -1.261 0.000 0.753 348 L CB -1.074 40.457 42.059 -0.881 0.000 0.890 348 L HN 0.259 nan 8.230 nan 0.000 0.432 349 A N -1.136 121.133 122.820 -0.919 0.000 1.930 349 A HA -0.199 4.136 4.320 0.024 0.000 0.217 349 A C 2.284 179.694 177.584 -0.289 0.000 1.175 349 A CA 1.853 53.433 52.037 -0.762 0.000 0.627 349 A CB -0.513 17.978 19.000 -0.849 0.000 0.815 349 A HN 0.532 nan 8.150 nan 0.000 0.443 350 M N -0.760 118.654 119.600 -0.309 0.000 2.073 350 M HA -0.174 4.321 4.480 0.024 0.000 0.258 350 M C 1.966 178.252 176.300 -0.023 0.000 1.070 350 M CA 2.235 57.462 55.300 -0.120 0.000 1.103 350 M CB -0.571 31.953 32.600 -0.126 0.000 1.321 350 M HN 0.706 nan 8.290 nan 0.000 0.405 351 F N -1.792 118.154 119.950 -0.006 0.000 2.710 351 F HA 0.167 4.709 4.527 0.025 0.000 0.298 351 F C 1.952 177.800 175.800 0.079 0.000 1.137 351 F CA 0.563 58.592 58.000 0.049 0.000 1.444 351 F CB -1.856 37.173 39.000 0.049 0.000 1.111 351 F HN -0.089 nan 8.300 nan 0.000 0.580 352 T N -0.327 114.246 114.554 0.032 0.000 2.777 352 T HA -0.145 4.220 4.350 0.024 0.000 0.266 352 T C 1.729 176.442 174.700 0.022 0.000 1.040 352 T CA 1.814 63.958 62.100 0.073 0.000 1.141 352 T CB -0.447 68.430 68.868 0.015 0.000 0.868 352 T HN 0.424 nan 8.240 nan 0.000 0.444 353 H N 0.212 119.338 119.070 0.093 0.000 2.423 353 H HA 0.077 4.647 4.556 0.024 0.000 0.297 353 H C 2.433 177.783 175.328 0.038 0.000 1.075 353 H CA 0.810 56.892 56.048 0.057 0.000 1.342 353 H CB -0.357 29.424 29.762 0.032 0.000 1.395 353 H HN 0.182 nan 8.280 nan 0.000 0.530 354 V N 1.058 121.083 119.914 0.184 0.000 2.270 354 V HA -0.222 3.912 4.120 0.024 0.000 0.245 354 V C 2.802 178.902 176.094 0.011 0.000 1.043 354 V CA 1.611 63.977 62.300 0.109 0.000 1.014 354 V CB -0.950 30.995 31.823 0.202 0.000 0.645 354 V HN 0.444 nan 8.190 nan 0.000 0.447 355 A N -0.122 122.806 122.820 0.180 0.000 1.972 355 A HA -0.083 4.251 4.320 0.024 0.000 0.219 355 A C 2.321 179.897 177.584 -0.013 0.000 1.169 355 A CA 1.841 53.969 52.037 0.152 0.000 0.635 355 A CB -0.657 18.582 19.000 0.398 0.000 0.810 355 A HN 0.593 nan 8.150 nan 0.000 0.446 356 A N -0.782 122.044 122.820 0.010 0.000 2.121 356 A HA 0.311 4.646 4.320 0.024 0.000 0.218 356 A C 2.021 179.566 177.584 -0.066 0.000 1.154 356 A CA 1.563 53.588 52.037 -0.020 0.000 0.679 356 A CB -0.462 18.536 19.000 -0.003 0.000 0.795 356 A HN 1.055 nan 8.150 nan 0.000 0.458 357 A N -1.133 121.620 122.820 -0.112 0.000 2.348 357 A HA 0.655 4.989 4.320 0.024 0.000 0.224 357 A C 1.067 178.485 177.584 -0.276 0.000 1.227 357 A CA 0.535 52.481 52.037 -0.151 0.000 0.885 357 A CB -0.406 18.528 19.000 -0.110 0.000 0.933 357 A HN 0.822 nan 8.150 nan 0.000 0.506 358 A N 2.316 124.898 122.820 -0.397 0.000 2.404 358 A HA 0.578 4.913 4.320 0.024 0.000 0.273 358 A C -2.340 175.034 177.584 -0.350 0.000 1.144 358 A CA -1.311 50.381 52.037 -0.575 0.000 0.806 358 A CB -0.045 18.398 19.000 -0.928 0.000 1.080 358 A HN 0.295 nan 8.150 nan 0.000 0.509 359 P HA 0.469 nan 4.420 nan 0.000 0.276 359 P C 0.780 177.778 177.300 -0.502 0.000 1.252 359 P CA 1.124 63.982 63.100 -0.403 0.000 0.802 359 P CB 1.022 32.465 31.700 -0.428 0.000 1.035 360 G N -0.509 107.935 108.800 -0.594 0.000 2.569 360 G HA2 -0.055 3.920 3.960 0.024 0.000 0.259 360 G HA3 -0.055 3.920 3.960 0.024 0.000 0.259 360 G C -0.167 174.674 174.900 -0.099 0.000 1.263 360 G CA 0.211 45.084 45.100 -0.378 0.000 0.928 360 G HN 0.799 nan 8.290 nan 0.000 0.572 361 K N 0.046 120.457 120.400 0.019 0.000 2.276 361 K HA 0.721 5.055 4.320 0.024 0.000 0.285 361 K C 0.542 177.183 176.600 0.069 0.000 1.062 361 K CA 0.198 56.510 56.287 0.042 0.000 0.918 361 K CB 0.310 32.845 32.500 0.058 0.000 1.055 361 K HN 1.700 nan 8.250 nan 0.000 0.477 362 I N -1.730 118.887 120.570 0.078 0.000 2.797 362 I HA 0.675 4.859 4.170 0.024 0.000 0.307 362 I C 0.308 176.467 176.117 0.070 0.000 1.033 362 I CA -0.836 60.545 61.300 0.134 0.000 1.071 362 I CB 2.470 40.628 38.000 0.263 0.000 1.255 362 I HN 0.471 nan 8.210 nan 0.000 0.445 363 T N 2.061 116.624 114.554 0.016 0.000 2.847 363 T HA 0.605 4.969 4.350 0.024 0.000 0.279 363 T C 0.256 174.934 174.700 -0.037 0.000 0.984 363 T CA -0.166 61.908 62.100 -0.044 0.000 0.988 363 T CB 0.931 69.697 68.868 -0.170 0.000 1.040 363 T HN 0.871 nan 8.240 nan 0.000 0.528 364 A N 3.433 126.235 122.820 -0.031 0.000 2.546 364 A HA 0.362 4.697 4.320 0.024 0.000 0.243 364 A C 0.422 177.950 177.584 -0.093 0.000 1.063 364 A CA -0.287 51.728 52.037 -0.038 0.000 0.757 364 A CB -0.408 18.561 19.000 -0.051 0.000 0.991 364 A HN 0.693 nan 8.150 nan 0.000 0.503 365 I N 2.685 123.212 120.570 -0.072 0.000 2.496 365 I HA 0.077 4.261 4.170 0.024 0.000 0.285 365 I C 0.179 176.190 176.117 -0.178 0.000 1.080 365 I CA -0.243 60.972 61.300 -0.142 0.000 1.404 365 I CB 0.289 38.263 38.000 -0.044 0.000 1.403 365 I HN 0.584 nan 8.210 nan 0.000 0.539 366 D N 3.940 124.181 120.400 -0.265 0.000 2.414 366 D HA 0.345 4.999 4.640 0.024 0.000 0.242 366 D C 0.341 176.538 176.300 -0.171 0.000 1.129 366 D CA 0.671 54.526 54.000 -0.243 0.000 0.885 366 D CB 0.776 41.431 40.800 -0.242 0.000 1.198 366 D HN 0.557 nan 8.370 nan 0.000 0.437 367 T N 0.640 115.243 114.554 0.082 0.000 3.159 367 T HA 0.201 4.565 4.350 0.024 0.000 0.343 367 T C -0.515 174.480 174.700 0.491 0.000 1.364 367 T CA -0.570 61.754 62.100 0.373 0.000 1.102 367 T CB 0.561 69.743 68.868 0.522 0.000 1.263 367 T HN 0.377 nan 8.240 nan 0.000 0.477 368 H N 2.496 121.835 119.070 0.449 0.000 2.539 368 H HA 0.267 4.837 4.556 0.024 0.000 0.269 368 H C 1.566 177.042 175.328 0.247 0.000 0.980 368 H CA 0.247 56.483 56.048 0.313 0.000 1.152 368 H CB 0.197 29.978 29.762 0.031 0.000 1.407 368 H HN 0.622 nan 8.280 nan 0.000 0.564 369 W N 2.138 123.484 121.300 0.075 0.000 2.277 369 W HA -0.346 4.329 4.660 0.024 0.000 0.327 369 W C 1.658 178.202 176.519 0.042 0.000 1.284 369 W CA 2.072 59.410 57.345 -0.011 0.000 1.277 369 W CB -0.245 29.313 29.460 0.164 0.000 1.141 369 W HN 0.376 nan 8.180 nan 0.000 0.482 370 I N -2.011 118.470 120.570 -0.148 0.000 2.399 370 I HA -0.284 3.900 4.170 0.024 0.000 0.254 370 I C 1.849 177.984 176.117 0.031 0.000 1.146 370 I CA 1.948 63.029 61.300 -0.365 0.000 1.412 370 I CB -1.335 36.196 38.000 -0.782 0.000 1.076 370 I HN -0.017 nan 8.210 nan 0.000 0.432 371 W N 0.902 122.284 121.300 0.137 0.000 2.518 371 W HA 0.008 4.682 4.660 0.024 0.000 0.273 371 W C 2.357 178.830 176.519 -0.077 0.000 1.247 371 W CA 0.365 57.748 57.345 0.063 0.000 1.288 371 W CB -0.213 29.197 29.460 -0.083 0.000 1.107 371 W HN 0.154 nan 8.180 nan 0.000 0.586 372 Q N -0.330 119.441 119.800 -0.049 0.000 2.378 372 Q HA 0.043 4.397 4.340 0.024 0.000 0.229 372 Q C 1.003 176.751 176.000 -0.421 0.000 0.882 372 Q CA 0.338 56.049 55.803 -0.153 0.000 0.936 372 Q CB -0.051 28.601 28.738 -0.143 0.000 1.092 372 Q HN -0.033 nan 8.270 nan 0.000 0.535 373 E N -0.288 119.400 120.200 -0.853 0.000 2.418 373 E HA 0.162 4.527 4.350 0.024 0.000 0.261 373 E C 0.794 177.276 176.600 -0.196 0.000 1.070 373 E CA 1.147 57.002 56.400 -0.909 0.000 0.931 373 E CB 0.446 29.520 29.700 -1.043 0.000 0.954 373 E HN 0.312 nan 8.360 nan 0.000 0.439 374 G N 4.215 112.977 108.800 -0.062 0.000 3.586 374 G HA2 -0.330 3.644 3.960 0.024 0.000 0.212 374 G HA3 -0.330 3.644 3.960 0.024 0.000 0.212 374 G C 0.574 175.394 174.900 -0.133 0.000 1.411 374 G CA 0.477 45.514 45.100 -0.105 0.000 0.898 374 G HN 0.642 nan 8.290 nan 0.000 0.575 375 N N 1.443 120.050 118.700 -0.155 0.000 2.234 375 N HA 0.293 5.047 4.740 0.024 0.000 0.227 375 N C 0.279 175.825 175.510 0.060 0.000 1.151 375 N CA 0.383 53.391 53.050 -0.069 0.000 0.865 375 N CB 0.487 38.896 38.487 -0.130 0.000 1.066 375 N HN 0.708 nan 8.380 nan 0.000 0.515 376 Q N 0.439 120.320 119.800 0.135 0.000 2.340 376 Q HA 0.530 4.885 4.340 0.024 0.000 0.276 376 Q C -1.129 175.133 176.000 0.436 0.000 1.048 376 Q CA -0.853 55.133 55.803 0.305 0.000 0.832 376 Q CB 3.049 32.032 28.738 0.408 0.000 1.373 376 Q HN 0.428 nan 8.270 nan 0.000 0.409 377 R N 0.454 121.221 120.500 0.445 0.000 2.739 377 R HA 0.329 4.684 4.340 0.024 0.000 0.266 377 R C -1.508 174.920 176.300 0.213 0.000 1.044 377 R CA -0.748 55.616 56.100 0.440 0.000 0.885 377 R CB 0.152 30.660 30.300 0.346 0.000 1.260 377 R HN 0.497 nan 8.270 nan 0.000 0.477 378 L N 0.503 121.804 121.223 0.131 0.000 2.781 378 L HA 0.230 4.585 4.340 0.024 0.000 0.245 378 L C 0.552 177.421 176.870 -0.003 0.000 1.118 378 L CA 1.181 55.998 54.840 -0.039 0.000 0.918 378 L CB 1.010 42.963 42.059 -0.176 0.000 1.246 378 L HN 0.944 nan 8.230 nan 0.000 0.526 379 T N -4.932 109.647 114.554 0.043 0.000 2.949 379 T HA 0.323 4.687 4.350 0.024 0.000 0.287 379 T C 0.999 175.742 174.700 0.071 0.000 1.034 379 T CA -0.635 61.486 62.100 0.034 0.000 1.018 379 T CB 1.723 70.595 68.868 0.008 0.000 1.135 379 T HN -0.065 nan 8.240 nan 0.000 0.532 380 K N 0.121 120.561 120.400 0.067 0.000 2.097 380 K HA 0.032 4.366 4.320 0.024 0.000 0.205 380 K C 0.376 177.038 176.600 0.104 0.000 1.050 380 K CA 1.146 57.479 56.287 0.077 0.000 0.938 380 K CB 0.069 32.606 32.500 0.061 0.000 0.718 380 K HN 0.661 nan 8.250 nan 0.000 0.442 381 E N 0.914 121.188 120.200 0.123 0.000 2.914 381 E HA 0.202 4.566 4.350 0.024 0.000 0.246 381 E C -2.671 174.059 176.600 0.217 0.000 1.146 381 E CA -1.835 54.658 56.400 0.156 0.000 0.803 381 E CB 1.523 31.302 29.700 0.132 0.000 1.409 381 E HN -0.018 nan 8.360 nan 0.000 0.392 382 P HA -0.091 nan 4.420 nan 0.000 0.264 382 P C -0.529 176.980 177.300 0.349 0.000 1.179 382 P CA 0.212 63.447 63.100 0.226 0.000 0.763 382 P CB 0.302 32.222 31.700 0.367 0.000 0.806 383 F N 1.694 121.629 119.950 -0.024 0.000 2.553 383 F HA 0.122 4.664 4.527 0.024 0.000 0.356 383 F C 1.418 177.268 175.800 0.083 0.000 1.142 383 F CA -0.011 57.979 58.000 -0.017 0.000 1.322 383 F CB -0.286 38.650 39.000 -0.108 0.000 1.126 383 F HN 0.328 nan 8.300 nan 0.000 0.599 384 E N 2.176 122.538 120.200 0.271 0.000 2.221 384 E HA 0.514 4.878 4.350 0.024 0.000 0.268 384 E C -0.921 175.804 176.600 0.208 0.000 0.933 384 E CA -0.781 55.781 56.400 0.270 0.000 0.809 384 E CB 2.314 32.130 29.700 0.193 0.000 1.190 384 E HN 0.349 nan 8.360 nan 0.000 0.406 385 I N 2.536 123.253 120.570 0.246 0.000 2.330 385 I HA 0.284 4.468 4.170 0.024 0.000 0.289 385 I C -0.463 175.676 176.117 0.038 0.000 1.001 385 I CA -0.383 60.998 61.300 0.135 0.000 1.193 385 I CB 0.742 38.810 38.000 0.113 0.000 1.345 385 I HN 0.209 nan 8.210 nan 0.000 0.461 386 K N 4.115 124.497 120.400 -0.031 0.000 2.471 386 K HA 0.511 4.846 4.320 0.024 0.000 0.252 386 K C 0.403 176.941 176.600 -0.103 0.000 0.938 386 K CA -0.673 55.563 56.287 -0.085 0.000 0.796 386 K CB 2.082 34.551 32.500 -0.053 0.000 1.161 386 K HN 0.799 nan 8.250 nan 0.000 0.425 387 G N 1.563 110.273 108.800 -0.150 0.000 2.203 387 G HA2 -0.259 3.716 3.960 0.024 0.000 0.263 387 G HA3 -0.259 3.716 3.960 0.024 0.000 0.263 387 G C 0.763 175.609 174.900 -0.090 0.000 1.012 387 G CA 0.752 45.791 45.100 -0.102 0.000 0.749 387 G HN 1.227 nan 8.290 nan 0.000 0.512 388 G N -2.118 106.567 108.800 -0.192 0.000 2.155 388 G HA2 -0.183 3.792 3.960 0.024 0.000 0.257 388 G HA3 -0.183 3.792 3.960 0.024 0.000 0.257 388 G C 0.263 175.165 174.900 0.004 0.000 0.983 388 G CA 0.888 45.909 45.100 -0.130 0.000 0.676 388 G HN 1.448 nan 8.290 nan 0.000 0.528 389 L N -0.588 120.627 121.223 -0.013 0.000 2.341 389 L HA 0.805 5.160 4.340 0.024 0.000 0.267 389 L C -0.051 176.840 176.870 0.034 0.000 1.009 389 L CA -1.422 53.432 54.840 0.024 0.000 0.819 389 L CB 2.438 44.500 42.059 0.006 0.000 1.323 389 L HN -0.087 nan 8.230 nan 0.000 0.425 390 V N 1.686 121.631 119.914 0.051 0.000 2.444 390 V HA 0.314 4.449 4.120 0.024 0.000 0.294 390 V C -0.420 175.661 176.094 -0.021 0.000 1.022 390 V CA -0.849 61.479 62.300 0.047 0.000 0.850 390 V CB 1.739 33.634 31.823 0.120 0.000 0.992 390 V HN 0.627 nan 8.190 nan 0.000 0.426 391 Q N 2.800 122.549 119.800 -0.085 0.000 2.332 391 Q HA 0.327 4.681 4.340 0.024 0.000 0.263 391 Q C -0.341 175.515 176.000 -0.239 0.000 0.979 391 Q CA -0.218 55.502 55.803 -0.138 0.000 0.885 391 Q CB 1.798 30.451 28.738 -0.143 0.000 1.218 391 Q HN 0.533 nan 8.270 nan 0.000 0.405 392 V N 5.521 125.319 119.914 -0.194 0.000 2.389 392 V HA 0.155 4.290 4.120 0.024 0.000 0.264 392 V C -1.947 174.011 176.094 -0.226 0.000 1.049 392 V CA -1.514 60.638 62.300 -0.245 0.000 0.932 392 V CB 0.532 32.265 31.823 -0.150 0.000 1.011 392 V HN 0.605 nan 8.190 nan 0.000 0.475 393 P HA 0.042 nan 4.420 nan 0.000 0.265 393 P C 0.585 177.861 177.300 -0.040 0.000 1.187 393 P CA 0.079 63.065 63.100 -0.190 0.000 0.766 393 P CB 0.860 32.441 31.700 -0.198 0.000 0.820 394 E N 2.364 122.538 120.200 -0.043 0.000 2.385 394 E HA -0.038 4.327 4.350 0.024 0.000 0.194 394 E C -0.003 176.593 176.600 -0.005 0.000 1.013 394 E CA 0.564 56.954 56.400 -0.017 0.000 0.866 394 E CB -0.115 29.567 29.700 -0.030 0.000 0.832 394 E HN 0.333 nan 8.360 nan 0.000 0.500 395 K N 1.402 121.798 120.400 -0.007 0.000 2.455 395 K HA 0.045 4.380 4.320 0.024 0.000 0.269 395 K C -2.299 174.295 176.600 -0.010 0.000 0.972 395 K CA -1.155 55.128 56.287 -0.007 0.000 0.938 395 K CB -0.287 32.214 32.500 0.002 0.000 0.931 395 K HN -0.000 nan 8.250 nan 0.000 0.507 396 P HA -0.003 nan 4.420 nan 0.000 0.272 396 P C 0.335 177.578 177.300 -0.095 0.000 1.223 396 P CA 0.518 63.573 63.100 -0.076 0.000 0.784 396 P CB 0.760 32.400 31.700 -0.100 0.000 0.923 397 G N 0.922 109.639 108.800 -0.139 0.000 2.552 397 G HA2 -0.305 3.670 3.960 0.024 0.000 0.265 397 G HA3 -0.305 3.670 3.960 0.024 0.000 0.265 397 G C 0.749 175.510 174.900 -0.232 0.000 1.234 397 G CA 0.070 45.065 45.100 -0.174 0.000 0.944 397 G HN 0.478 nan 8.290 nan 0.000 0.568 398 L N 1.742 122.870 121.223 -0.157 0.000 2.376 398 L HA 0.280 4.634 4.340 0.024 0.000 0.219 398 L C 2.441 179.477 176.870 0.277 0.000 1.133 398 L CA 1.282 56.085 54.840 -0.063 0.000 0.816 398 L CB -0.615 41.430 42.059 -0.023 0.000 0.933 398 L HN 2.130 nan 8.230 nan 0.000 0.449 399 G N 0.806 109.707 108.800 0.168 0.000 2.160 399 G HA2 -0.221 3.754 3.960 0.024 0.000 0.244 399 G HA3 -0.221 3.754 3.960 0.024 0.000 0.244 399 G C 0.044 175.118 174.900 0.290 0.000 1.022 399 G CA 0.277 45.516 45.100 0.232 0.000 0.741 399 G HN 0.329 nan 8.290 nan 0.000 0.508 400 V N -4.023 115.991 119.914 0.166 0.000 3.040 400 V HA 0.933 5.068 4.120 0.024 0.000 0.312 400 V C -0.454 175.672 176.094 0.054 0.000 1.115 400 V CA -1.445 60.925 62.300 0.117 0.000 0.998 400 V CB 2.232 34.055 31.823 -0.001 0.000 1.042 400 V HN 0.256 nan 8.190 nan 0.000 0.433 401 E N 2.727 122.957 120.200 0.050 0.000 2.185 401 E HA 0.458 4.822 4.350 0.024 0.000 0.261 401 E C -1.026 175.585 176.600 0.017 0.000 0.879 401 E CA -0.799 55.620 56.400 0.031 0.000 0.756 401 E CB 2.498 32.222 29.700 0.040 0.000 1.152 401 E HN 0.759 nan 8.360 nan 0.000 0.416 402 I N 2.772 123.343 120.570 0.002 0.000 2.618 402 I HA -0.050 4.134 4.170 0.024 0.000 0.284 402 I C -0.143 175.970 176.117 -0.006 0.000 1.146 402 I CA 0.186 61.478 61.300 -0.012 0.000 1.425 402 I CB 0.391 38.377 38.000 -0.024 0.000 1.383 402 I HN 0.388 nan 8.210 nan 0.000 0.562 403 D N 8.113 128.508 120.400 -0.007 0.000 2.485 403 D HA 0.098 4.753 4.640 0.024 0.000 0.221 403 D C 0.916 177.205 176.300 -0.018 0.000 1.112 403 D CA -0.359 53.641 54.000 -0.001 0.000 0.911 403 D CB 0.678 41.488 40.800 0.016 0.000 1.019 403 D HN 0.445 nan 8.370 nan 0.000 0.516 404 M N 1.434 121.022 119.600 -0.020 0.000 2.195 404 M HA -0.156 4.339 4.480 0.024 0.000 0.260 404 M C 1.534 177.819 176.300 -0.025 0.000 1.066 404 M CA 1.070 56.351 55.300 -0.031 0.000 1.089 404 M CB -0.631 31.952 32.600 -0.028 0.000 1.377 404 M HN 0.510 nan 8.290 nan 0.000 0.411 405 D N -0.255 120.139 120.400 -0.011 0.000 2.097 405 D HA -0.188 4.466 4.640 0.024 0.000 0.195 405 D C 1.808 178.106 176.300 -0.003 0.000 0.989 405 D CA 1.173 55.172 54.000 -0.003 0.000 0.827 405 D CB 0.270 41.073 40.800 0.006 0.000 0.966 405 D HN 0.348 nan 8.370 nan 0.000 0.456 406 Q N 0.461 120.258 119.800 -0.005 0.000 2.050 406 Q HA -0.101 4.253 4.340 0.024 0.000 0.202 406 Q C 2.623 178.593 176.000 -0.050 0.000 0.980 406 Q CA 0.589 56.386 55.803 -0.010 0.000 0.840 406 Q CB -0.650 28.088 28.738 -0.000 0.000 0.898 406 Q HN 0.268 nan 8.270 nan 0.000 0.424 407 V N 1.369 121.237 119.914 -0.076 0.000 2.278 407 V HA -0.307 3.827 4.120 0.024 0.000 0.251 407 V C 2.385 178.445 176.094 -0.055 0.000 1.062 407 V CA 1.781 64.013 62.300 -0.112 0.000 1.038 407 V CB -0.542 31.216 31.823 -0.108 0.000 0.646 407 V HN 0.352 nan 8.190 nan 0.000 0.447 408 M N -0.709 118.878 119.600 -0.021 0.000 2.229 408 M HA -0.132 4.362 4.480 0.024 0.000 0.264 408 M C 2.076 178.407 176.300 0.052 0.000 1.063 408 M CA 1.558 56.880 55.300 0.037 0.000 1.114 408 M CB -1.147 31.465 32.600 0.020 0.000 1.387 408 M HN 0.357 nan 8.290 nan 0.000 0.420 409 K N 0.041 120.451 120.400 0.016 0.000 2.057 409 K HA -0.010 4.324 4.320 0.024 0.000 0.206 409 K C 2.117 178.720 176.600 0.005 0.000 1.050 409 K CA 1.367 57.662 56.287 0.013 0.000 0.935 409 K CB -0.216 32.299 32.500 0.024 0.000 0.715 409 K HN 0.278 nan 8.250 nan 0.000 0.439 410 A N 0.954 123.766 122.820 -0.013 0.000 1.933 410 A HA -0.221 4.113 4.320 0.024 0.000 0.218 410 A C 1.953 179.533 177.584 -0.008 0.000 1.175 410 A CA 1.821 53.835 52.037 -0.038 0.000 0.628 410 A CB -0.719 18.177 19.000 -0.174 0.000 0.814 410 A HN 0.398 nan 8.150 nan 0.000 0.444 411 H N -0.173 118.846 119.070 -0.085 0.000 2.357 411 H HA -0.006 4.564 4.556 0.024 0.000 0.301 411 H C 2.149 177.468 175.328 -0.014 0.000 1.082 411 H CA 2.803 58.810 56.048 -0.068 0.000 1.342 411 H CB -0.334 29.372 29.762 -0.093 0.000 1.389 411 H HN 0.470 nan 8.280 nan 0.000 0.511 412 E N 0.935 121.035 120.200 -0.168 0.000 2.110 412 E HA -0.110 4.255 4.350 0.024 0.000 0.193 412 E C 2.241 178.711 176.600 -0.217 0.000 0.988 412 E CA 1.217 57.485 56.400 -0.221 0.000 0.804 412 E CB -1.019 28.618 29.700 -0.104 0.000 0.745 412 E HN 0.466 nan 8.360 nan 0.000 0.458 413 L N -0.827 120.303 121.223 -0.155 0.000 2.083 413 L HA -0.046 4.309 4.340 0.024 0.000 0.209 413 L C 2.472 179.207 176.870 -0.226 0.000 1.083 413 L CA 2.193 56.915 54.840 -0.197 0.000 0.752 413 L CB -0.603 41.354 42.059 -0.170 0.000 0.899 413 L HN 0.533 nan 8.230 nan 0.000 0.433 414 Y N -0.265 119.867 120.300 -0.280 0.000 2.114 414 Y HA -0.281 4.283 4.550 0.024 0.000 0.284 414 Y C 2.578 178.326 175.900 -0.254 0.000 1.143 414 Y CA 2.059 60.013 58.100 -0.243 0.000 1.135 414 Y CB -0.145 38.209 38.460 -0.176 0.000 0.980 414 Y HN 0.265 nan 8.280 nan 0.000 0.499 415 Q N 0.665 120.394 119.800 -0.118 0.000 2.124 415 Q HA -0.217 4.137 4.340 0.024 0.000 0.202 415 Q C 2.266 178.112 176.000 -0.256 0.000 0.977 415 Q CA 1.757 57.456 55.803 -0.173 0.000 0.850 415 Q CB -0.479 28.111 28.738 -0.246 0.000 0.901 415 Q HN 0.538 nan 8.270 nan 0.000 0.429 416 K N 0.220 120.415 120.400 -0.341 0.000 2.032 416 K HA -0.172 4.163 4.320 0.024 0.000 0.209 416 K C 1.265 177.537 176.600 -0.547 0.000 1.048 416 K CA 1.291 57.299 56.287 -0.465 0.000 0.927 416 K CB 0.006 32.126 32.500 -0.634 0.000 0.712 416 K HN 0.315 nan 8.250 nan 0.000 0.441 417 H N -0.947 117.931 119.070 -0.320 0.000 2.517 417 H HA 0.132 4.703 4.556 0.024 0.000 0.282 417 H C 0.687 175.848 175.328 -0.279 0.000 1.023 417 H CA 0.601 56.470 56.048 -0.298 0.000 1.169 417 H CB 0.429 29.939 29.762 -0.421 0.000 1.454 417 H HN 0.531 nan 8.280 nan 0.000 0.556 418 G N 1.993 110.653 108.800 -0.234 0.000 2.422 418 G HA2 -0.301 3.674 3.960 0.024 0.000 0.301 418 G HA3 -0.301 3.674 3.960 0.024 0.000 0.301 418 G C 0.412 175.131 174.900 -0.302 0.000 0.981 418 G CA 0.272 45.232 45.100 -0.233 0.000 0.994 418 G HN 0.314 nan 8.290 nan 0.000 0.514 419 L N -1.094 119.817 121.223 -0.521 0.000 2.475 419 L HA 0.663 5.018 4.340 0.024 0.000 0.250 419 L C 1.394 177.942 176.870 -0.536 0.000 1.224 419 L CA 0.312 54.850 54.840 -0.505 0.000 0.821 419 L CB 0.625 42.362 42.059 -0.537 0.000 1.141 419 L HN 0.429 nan 8.230 nan 0.000 0.494 420 G N -1.088 107.573 108.800 -0.231 0.000 2.562 420 G HA2 0.493 4.468 3.960 0.024 0.000 0.190 420 G HA3 0.493 4.468 3.960 0.024 0.000 0.190 420 G C -1.334 173.584 174.900 0.030 0.000 1.196 420 G CA -0.097 44.992 45.100 -0.018 0.000 0.986 420 G HN 0.788 nan 8.290 nan 0.000 0.512 421 A N 0.081 122.928 122.820 0.046 0.000 2.555 421 A HA 0.484 4.818 4.320 0.024 0.000 0.233 421 A C 0.967 178.546 177.584 -0.008 0.000 1.060 421 A CA 0.511 52.572 52.037 0.039 0.000 0.759 421 A CB -0.078 18.965 19.000 0.072 0.000 0.995 421 A HN 0.848 nan 8.150 nan 0.000 0.506 422 R N 0.782 121.234 120.500 -0.081 0.000 2.585 422 R HA 0.116 4.470 4.340 0.024 0.000 0.275 422 R C -1.192 175.061 176.300 -0.078 0.000 1.018 422 R CA 0.528 56.489 56.100 -0.232 0.000 1.072 422 R CB 0.255 30.129 30.300 -0.709 0.000 0.953 422 R HN 0.719 nan 8.270 nan 0.000 0.419 423 D N 2.860 123.217 120.400 -0.072 0.000 2.328 423 D HA 0.129 4.783 4.640 0.024 0.000 0.243 423 D C -0.780 175.533 176.300 0.022 0.000 1.324 423 D CA -0.504 53.519 54.000 0.038 0.000 0.966 423 D CB 1.102 41.928 40.800 0.044 0.000 1.324 423 D HN 0.483 nan 8.370 nan 0.000 0.549 424 D N 1.670 122.104 120.400 0.057 0.000 2.347 424 D HA 0.052 4.706 4.640 0.024 0.000 0.215 424 D C 1.880 178.204 176.300 0.040 0.000 0.976 424 D CA 0.640 54.665 54.000 0.041 0.000 0.884 424 D CB 0.323 41.174 40.800 0.086 0.000 0.915 424 D HN 0.490 nan 8.370 nan 0.000 0.526 425 A N 0.826 123.741 122.820 0.158 0.000 1.968 425 A HA -0.121 4.213 4.320 0.024 0.000 0.217 425 A C 2.039 179.695 177.584 0.120 0.000 1.169 425 A CA 0.793 52.988 52.037 0.264 0.000 0.638 425 A CB -0.422 18.819 19.000 0.402 0.000 0.812 425 A HN 0.129 nan 8.150 nan 0.000 0.446 426 M N 0.464 120.112 119.600 0.081 0.000 2.073 426 M HA -0.182 4.312 4.480 0.024 0.000 0.258 426 M C 2.055 178.391 176.300 0.060 0.000 1.070 426 M CA 2.401 57.734 55.300 0.055 0.000 1.103 426 M CB -1.548 31.086 32.600 0.058 0.000 1.321 426 M HN 0.370 nan 8.290 nan 0.000 0.405 427 G N 0.225 109.073 108.800 0.081 0.000 2.422 427 G HA2 -0.215 3.759 3.960 0.024 0.000 0.218 427 G HA3 -0.215 3.759 3.960 0.024 0.000 0.218 427 G C 1.420 176.359 174.900 0.065 0.000 1.146 427 G CA 0.819 46.015 45.100 0.160 0.000 0.769 427 G HN 0.422 nan 8.290 nan 0.000 0.547 428 M N 0.640 120.155 119.600 -0.142 0.000 2.202 428 M HA -0.058 4.436 4.480 0.024 0.000 0.262 428 M C 2.555 178.781 176.300 -0.123 0.000 1.063 428 M CA 0.797 55.909 55.300 -0.313 0.000 1.097 428 M CB -1.007 31.051 32.600 -0.903 0.000 1.382 428 M HN 0.216 nan 8.290 nan 0.000 0.413 429 Q N -0.626 119.116 119.800 -0.096 0.000 2.248 429 Q HA -0.172 4.182 4.340 0.024 0.000 0.208 429 Q C 1.843 177.691 176.000 -0.254 0.000 0.984 429 Q CA 1.683 57.386 55.803 -0.168 0.000 0.875 429 Q CB -0.838 27.719 28.738 -0.301 0.000 0.910 429 Q HN 0.627 nan 8.270 nan 0.000 0.433 430 Y N -0.307 119.999 120.300 0.010 0.000 2.420 430 Y HA 0.010 4.574 4.550 0.024 0.000 0.292 430 Y C 2.191 178.087 175.900 -0.007 0.000 1.119 430 Y CA 0.360 58.464 58.100 0.007 0.000 1.229 430 Y CB 0.065 38.530 38.460 0.007 0.000 1.026 430 Y HN -0.014 nan 8.280 nan 0.000 0.554 431 L N -0.597 120.679 121.223 0.088 0.000 2.209 431 L HA 0.100 4.454 4.340 0.024 0.000 0.207 431 L C 0.129 177.017 176.870 0.030 0.000 1.094 431 L CA 0.869 55.726 54.840 0.028 0.000 0.790 431 L CB 0.182 42.215 42.059 -0.045 0.000 0.932 431 L HN 0.069 nan 8.230 nan 0.000 0.447 432 I N 0.079 120.672 120.570 0.039 0.000 2.603 432 I HA 0.248 4.432 4.170 0.024 0.000 0.276 432 I C -2.533 173.658 176.117 0.124 0.000 1.133 432 I CA -1.712 59.651 61.300 0.105 0.000 1.070 432 I CB 1.825 39.949 38.000 0.206 0.000 1.215 432 I HN -0.268 nan 8.210 nan 0.000 0.487 433 P HA 0.015 nan 4.420 nan 0.000 0.261 433 P C 1.036 178.381 177.300 0.075 0.000 1.173 433 P CA 1.055 64.179 63.100 0.040 0.000 0.760 433 P CB 0.537 32.251 31.700 0.023 0.000 0.783 434 G N 1.833 110.675 108.800 0.070 0.000 2.184 434 G HA2 -0.271 3.704 3.960 0.024 0.000 0.264 434 G HA3 -0.271 3.704 3.960 0.024 0.000 0.264 434 G C 0.059 175.033 174.900 0.123 0.000 0.975 434 G CA -0.276 44.867 45.100 0.073 0.000 0.642 434 G HN 0.576 nan 8.290 nan 0.000 0.536 435 W N 2.477 123.775 121.300 -0.003 0.000 2.391 435 W HA 0.385 5.059 4.660 0.023 0.000 0.339 435 W C 0.976 177.520 176.519 0.042 0.000 1.252 435 W CA 1.351 58.709 57.345 0.021 0.000 1.304 435 W CB 0.505 29.983 29.460 0.030 0.000 1.179 435 W HN 0.626 nan 8.180 nan 0.000 0.567 436 T N 4.067 118.136 114.554 -0.808 0.000 2.906 436 T HA 0.403 4.767 4.350 0.024 0.000 0.295 436 T C -0.817 173.049 174.700 -1.389 0.000 1.061 436 T CA -1.006 60.640 62.100 -0.756 0.000 1.000 436 T CB 1.216 69.877 68.868 -0.346 0.000 1.103 436 T HN 0.461 nan 8.240 nan 0.000 0.486 437 F N 1.923 121.321 119.950 -0.920 0.000 2.529 437 F HA 0.412 4.952 4.527 0.023 0.000 0.365 437 F C 0.010 175.599 175.800 -0.352 0.000 1.102 437 F CA 0.095 57.753 58.000 -0.569 0.000 1.271 437 F CB 0.481 39.413 39.000 -0.113 0.000 1.120 437 F HN 0.646 nan 8.300 nan 0.000 0.579 438 D N 5.276 125.139 120.400 -0.896 0.000 2.479 438 D HA 0.073 4.728 4.640 0.024 0.000 0.246 438 D C 0.060 175.852 176.300 -0.847 0.000 1.336 438 D CA -0.570 52.967 54.000 -0.771 0.000 0.967 438 D CB 0.569 41.137 40.800 -0.386 0.000 1.275 438 D HN 0.766 nan 8.370 nan 0.000 0.577 439 N N 1.984 120.068 118.700 -1.028 0.000 2.626 439 N HA -0.085 4.670 4.740 0.024 0.000 0.193 439 N C 0.425 175.821 175.510 -0.189 0.000 1.213 439 N CA 0.221 52.963 53.050 -0.514 0.000 0.914 439 N CB 0.348 38.672 38.487 -0.273 0.000 0.994 439 N HN -0.004 nan 8.380 nan 0.000 0.447 440 K N 0.298 120.594 120.400 -0.174 0.000 2.564 440 K HA 0.214 4.548 4.320 0.024 0.000 0.201 440 K C -0.623 175.974 176.600 -0.004 0.000 1.086 440 K CA -0.117 56.139 56.287 -0.053 0.000 1.062 440 K CB 0.935 33.408 32.500 -0.046 0.000 0.849 440 K HN 0.194 nan 8.250 nan 0.000 0.529 441 R N 1.586 122.076 120.500 -0.015 0.000 2.531 441 R HA 0.260 4.614 4.340 0.024 0.000 0.293 441 R C -2.948 173.415 176.300 0.106 0.000 1.124 441 R CA -1.587 54.539 56.100 0.042 0.000 0.945 441 R CB 1.753 32.045 30.300 -0.012 0.000 1.195 441 R HN -0.192 nan 8.270 nan 0.000 0.433 442 P HA -0.131 nan 4.420 nan 0.000 0.263 442 P C 1.089 178.528 177.300 0.231 0.000 1.168 442 P CA -0.040 63.173 63.100 0.188 0.000 0.759 442 P CB 0.403 32.210 31.700 0.179 0.000 0.782 443 C N 3.138 122.622 119.300 0.306 0.000 2.403 443 C HA -0.174 4.301 4.460 0.024 0.000 0.277 443 C C 2.027 177.241 174.990 0.373 0.000 1.248 443 C CA 1.008 60.310 59.018 0.474 0.000 1.762 443 C CB -1.586 26.343 27.740 0.316 0.000 2.014 443 C HN 0.423 nan 8.230 nan 0.000 0.486 444 M N 1.017 120.716 119.600 0.167 0.000 2.558 444 M HA 0.206 4.700 4.480 0.024 0.000 0.255 444 M C 0.751 177.117 176.300 0.110 0.000 1.113 444 M CA 0.445 55.804 55.300 0.098 0.000 1.097 444 M CB -0.780 31.819 32.600 -0.002 0.000 1.426 444 M HN 0.247 nan 8.290 nan 0.000 0.488 445 V N 3.250 123.240 119.914 0.126 0.000 2.313 445 V HA 0.194 4.328 4.120 0.024 0.000 0.252 445 V C 0.440 176.592 176.094 0.097 0.000 1.112 445 V CA -0.086 62.267 62.300 0.089 0.000 0.984 445 V CB -0.384 31.484 31.823 0.076 0.000 1.157 445 V HN 0.260 nan 8.190 nan 0.000 0.493 446 R N 0.000 120.554 120.500 0.089 0.000 2.786 446 R HA 0.000 4.354 4.340 0.024 0.000 0.208 446 R CA 0.000 56.144 56.100 0.074 0.000 0.921 446 R CB 0.000 30.381 30.300 0.135 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535