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_B 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 0.000 175.832 175.800 0.053 0.000 0.967 5 F CA 0.000 58.027 58.000 0.045 0.000 1.383 5 F CB 0.000 39.021 39.000 0.036 0.000 1.145 6 T N -1.745 112.927 114.554 0.195 0.000 2.896 6 T HA 0.826 5.191 4.350 0.025 0.000 0.297 6 T C -0.475 174.278 174.700 0.088 0.000 1.108 6 T CA -0.922 61.250 62.100 0.121 0.000 1.004 6 T CB 2.110 71.007 68.868 0.049 0.000 1.159 6 T HN 0.548 nan 8.240 nan 0.000 0.499 7 T N -0.113 114.442 114.554 0.000 0.000 2.867 7 T HA 0.680 5.045 4.350 0.025 0.000 0.282 7 T C -2.807 171.758 174.700 -0.224 0.000 1.000 7 T CA -1.810 60.176 62.100 -0.190 0.000 1.042 7 T CB 0.486 69.302 68.868 -0.085 0.000 0.973 7 T HN 0.454 nan 8.240 nan 0.000 0.465 8 P HA 0.381 nan 4.420 nan 0.000 0.271 8 P C -0.994 176.229 177.300 -0.128 0.000 1.218 8 P CA -0.581 62.385 63.100 -0.224 0.000 0.780 8 P CB 0.542 32.088 31.700 -0.257 0.000 0.901 9 V N 3.289 123.153 119.914 -0.083 0.000 2.495 9 V HA 0.175 4.310 4.120 0.025 0.000 0.298 9 V C 0.209 176.283 176.094 -0.034 0.000 1.031 9 V CA -0.889 61.384 62.300 -0.045 0.000 0.871 9 V CB 2.046 33.849 31.823 -0.033 0.000 0.988 9 V HN 0.254 nan 8.190 nan 0.000 0.432 10 V N 4.705 124.610 119.914 -0.015 0.000 2.599 10 V HA 0.083 4.218 4.120 0.025 0.000 0.300 10 V C 1.480 177.570 176.094 -0.007 0.000 1.034 10 V CA 1.207 63.504 62.300 -0.006 0.000 1.115 10 V CB 1.022 32.851 31.823 0.011 0.000 0.934 10 V HN 1.169 nan 8.190 nan 0.000 0.485 11 T N 1.340 115.888 114.554 -0.010 0.000 3.038 11 T HA 0.292 4.657 4.350 0.025 0.000 0.244 11 T C 0.387 175.083 174.700 -0.007 0.000 1.016 11 T CA -0.076 62.017 62.100 -0.011 0.000 1.098 11 T CB 0.392 69.249 68.868 -0.017 0.000 0.954 11 T HN 0.647 nan 8.240 nan 0.000 0.469 12 E N 0.128 120.324 120.200 -0.006 0.000 2.416 12 E HA 0.698 5.063 4.350 0.025 0.000 0.273 12 E C -1.492 175.105 176.600 -0.005 0.000 0.935 12 E CA -0.911 55.485 56.400 -0.007 0.000 0.784 12 E CB 2.769 32.461 29.700 -0.012 0.000 1.301 12 E HN 0.249 nan 8.360 nan 0.000 0.454 13 M N 2.078 121.673 119.600 -0.009 0.000 2.346 13 M HA 0.170 4.665 4.480 0.025 0.000 0.287 13 M C -2.367 173.919 176.300 -0.023 0.000 1.100 13 M CA -0.183 55.111 55.300 -0.010 0.000 0.950 13 M CB 1.980 34.582 32.600 0.004 0.000 1.815 13 M HN 0.692 nan 8.290 nan 0.000 0.497 14 Q N 2.665 122.443 119.800 -0.036 0.000 2.511 14 Q HA 0.802 5.157 4.340 0.025 0.000 0.289 14 Q C -2.026 173.932 176.000 -0.071 0.000 1.021 14 Q CA -1.072 54.697 55.803 -0.057 0.000 0.785 14 Q CB 2.971 31.666 28.738 -0.072 0.000 1.472 14 Q HN 0.564 nan 8.270 nan 0.000 0.411 15 V N 2.220 122.078 119.914 -0.092 0.000 2.495 15 V HA 0.677 4.812 4.120 0.025 0.000 0.298 15 V C -1.426 174.565 176.094 -0.172 0.000 1.031 15 V CA -0.735 61.499 62.300 -0.109 0.000 0.871 15 V CB 1.445 33.214 31.823 -0.090 0.000 0.988 15 V HN 0.811 nan 8.190 nan 0.000 0.432 16 I N 9.002 129.450 120.570 -0.203 0.000 2.439 16 I HA 0.428 4.612 4.170 0.025 0.000 0.283 16 I C -2.469 173.466 176.117 -0.303 0.000 1.023 16 I CA -1.945 59.169 61.300 -0.310 0.000 1.100 16 I CB 2.557 40.365 38.000 -0.320 0.000 1.238 16 I HN 0.491 nan 8.210 nan 0.000 0.445 17 P HA 0.154 nan 4.420 nan 0.000 0.276 17 P C -0.664 176.333 177.300 -0.507 0.000 1.243 17 P CA -0.008 62.723 63.100 -0.614 0.000 0.768 17 P CB 1.451 32.486 31.700 -1.109 0.000 0.856 18 V N 0.312 120.026 119.914 -0.333 0.000 3.074 18 V HA 0.997 5.131 4.120 0.025 0.000 0.314 18 V C -0.779 175.352 176.094 0.063 0.000 1.117 18 V CA -1.439 60.790 62.300 -0.118 0.000 1.014 18 V CB 1.733 33.425 31.823 -0.218 0.000 1.057 18 V HN 0.705 nan 8.190 nan 0.000 0.438 19 A N 0.562 123.419 122.820 0.063 0.000 2.475 19 A HA 1.044 5.379 4.320 0.025 0.000 0.301 19 A C -0.114 177.423 177.584 -0.078 0.000 1.059 19 A CA -0.073 51.935 52.037 -0.047 0.000 0.710 19 A CB 1.666 20.639 19.000 -0.045 0.000 1.288 19 A HN 2.031 nan 8.150 nan 0.000 0.408 20 G N -0.566 107.949 108.800 -0.475 0.000 3.105 20 G HA2 0.615 4.590 3.960 0.025 0.000 0.277 20 G HA3 0.615 4.590 3.960 0.025 0.000 0.277 20 G C -1.427 173.497 174.900 0.041 0.000 1.375 20 G CA -0.606 44.383 45.100 -0.185 0.000 0.962 20 G HN 0.806 nan 8.290 nan 0.000 0.541 21 H N -0.670 118.650 119.070 0.417 0.000 2.463 21 H HA 0.640 5.211 4.556 0.025 0.000 0.332 21 H C -0.951 174.566 175.328 0.314 0.000 1.127 21 H CA -0.157 56.084 56.048 0.322 0.000 1.238 21 H CB 2.065 31.948 29.762 0.201 0.000 1.478 21 H HN 0.453 nan 8.280 nan 0.000 0.499 22 D N 0.240 120.801 120.400 0.268 0.000 2.661 22 D HA 0.340 4.995 4.640 0.025 0.000 0.228 22 D C -0.540 175.857 176.300 0.161 0.000 1.183 22 D CA -0.536 53.542 54.000 0.131 0.000 0.844 22 D CB 1.728 42.535 40.800 0.011 0.000 1.555 22 D HN 0.454 nan 8.370 nan 0.000 0.453 23 S N 0.969 116.712 115.700 0.072 0.000 2.634 23 S HA 0.218 4.703 4.470 0.025 0.000 0.261 23 S C 0.663 175.177 174.600 -0.144 0.000 1.271 23 S CA -0.610 57.602 58.200 0.020 0.000 0.985 23 S CB 0.533 63.704 63.200 -0.049 0.000 0.968 23 S HN 0.601 nan 8.310 nan 0.000 0.568 24 M N 2.480 121.834 119.600 -0.410 0.000 3.596 24 M HA 0.233 4.728 4.480 0.025 0.000 0.219 24 M C -1.342 174.693 176.300 -0.442 0.000 1.471 24 M CA -0.092 54.897 55.300 -0.518 0.000 1.644 24 M CB -0.908 31.154 32.600 -0.896 0.000 1.083 24 M HN 0.419 nan 8.290 nan 0.000 0.579 25 L N 3.940 124.796 121.223 -0.612 0.000 2.410 25 L HA 0.243 4.598 4.340 0.025 0.000 0.273 25 L C 0.067 176.560 176.870 -0.628 0.000 1.144 25 L CA -0.266 54.023 54.840 -0.918 0.000 0.863 25 L CB 0.482 41.394 42.059 -1.912 0.000 1.140 25 L HN 0.498 nan 8.230 nan 0.000 0.463 26 M N 3.874 123.322 119.600 -0.253 0.000 2.277 26 M HA 0.386 4.881 4.480 0.025 0.000 0.350 26 M C -0.246 176.097 176.300 0.071 0.000 1.180 26 M CA -0.251 55.002 55.300 -0.077 0.000 1.103 26 M CB 1.041 33.649 32.600 0.014 0.000 1.577 26 M HN 0.766 nan 8.290 nan 0.000 0.459 27 N N 0.053 118.807 118.700 0.090 0.000 3.116 27 N HA 0.306 5.061 4.740 0.025 0.000 0.244 27 N C -0.076 175.567 175.510 0.221 0.000 1.485 27 N CA -0.904 52.258 53.050 0.187 0.000 0.884 27 N CB 0.998 39.633 38.487 0.247 0.000 1.415 27 N HN 0.298 nan 8.380 nan 0.000 0.524 28 L N 0.388 121.767 121.223 0.260 0.000 2.081 28 L HA -0.020 4.335 4.340 0.025 0.000 0.212 28 L C 1.532 178.743 176.870 0.567 0.000 1.080 28 L CA 2.001 57.054 54.840 0.356 0.000 0.754 28 L CB -0.867 41.376 42.059 0.307 0.000 0.893 28 L HN 0.762 nan 8.230 nan 0.000 0.433 29 S N -0.535 115.422 115.700 0.428 0.000 2.607 29 S HA 0.387 4.872 4.470 0.025 0.000 0.224 29 S C 0.898 175.710 174.600 0.355 0.000 0.969 29 S CA 0.490 58.888 58.200 0.330 0.000 0.927 29 S CB -0.342 62.945 63.200 0.145 0.000 0.772 29 S HN 0.891 nan 8.310 nan 0.000 0.533 30 G N 0.790 109.703 108.800 0.189 0.000 2.348 30 G HA2 0.282 4.257 3.960 0.025 0.000 0.199 30 G HA3 0.282 4.257 3.960 0.025 0.000 0.199 30 G C -1.070 173.727 174.900 -0.173 0.000 1.235 30 G CA -0.416 44.528 45.100 -0.260 0.000 1.264 30 G HN 0.753 nan 8.290 nan 0.000 0.543 31 A N -0.342 122.371 122.820 -0.178 0.000 2.356 31 A HA 0.792 5.127 4.320 0.025 0.000 0.310 31 A C -0.279 177.332 177.584 0.046 0.000 1.075 31 A CA -0.294 51.682 52.037 -0.101 0.000 0.746 31 A CB 0.578 19.497 19.000 -0.135 0.000 1.221 31 A HN 0.869 nan 8.150 nan 0.000 0.443 32 H N 1.174 120.172 119.070 -0.119 0.000 2.928 32 H HA 0.262 4.833 4.556 0.024 0.000 0.338 32 H C 1.091 176.426 175.328 0.011 0.000 1.047 32 H CA 0.308 56.290 56.048 -0.110 0.000 1.435 32 H CB 0.954 30.581 29.762 -0.225 0.000 1.428 32 H HN 0.874 nan 8.280 nan 0.000 0.590 33 A N 5.469 128.322 122.820 0.055 0.000 2.386 33 A HA 0.065 4.400 4.320 0.025 0.000 0.246 33 A C -1.172 176.322 177.584 -0.151 0.000 1.089 33 A CA -1.203 50.810 52.037 -0.041 0.000 0.790 33 A CB 0.024 18.978 19.000 -0.077 0.000 1.042 33 A HN 0.622 nan 8.150 nan 0.000 0.497 34 P HA -0.005 nan 4.420 nan 0.000 0.230 34 P C -0.469 176.327 177.300 -0.841 0.000 1.158 34 P CA 1.039 63.542 63.100 -0.994 0.000 0.769 34 P CB -0.026 30.642 31.700 -1.719 0.000 0.807 35 F N 0.878 120.703 119.950 -0.209 0.000 2.507 35 F HA 0.370 4.912 4.527 0.025 0.000 0.328 35 F C 0.270 176.021 175.800 -0.082 0.000 1.136 35 F CA -1.705 56.181 58.000 -0.189 0.000 0.930 35 F CB 0.906 39.715 39.000 -0.319 0.000 1.166 35 F HN -0.246 nan 8.300 nan 0.000 0.436 36 F N 0.447 120.392 119.950 -0.008 0.000 2.425 36 F HA 0.889 5.431 4.527 0.025 0.000 0.331 36 F C -0.089 175.728 175.800 0.027 0.000 1.085 36 F CA -1.029 56.918 58.000 -0.088 0.000 1.028 36 F CB 0.949 39.832 39.000 -0.194 0.000 1.177 36 F HN 0.447 nan 8.300 nan 0.000 0.487 37 T N 1.247 115.792 114.554 -0.015 0.000 2.912 37 T HA 0.848 5.213 4.350 0.025 0.000 0.288 37 T C -0.548 174.207 174.700 0.092 0.000 1.030 37 T CA -1.040 61.072 62.100 0.020 0.000 1.020 37 T CB 2.003 70.974 68.868 0.171 0.000 1.056 37 T HN 0.786 nan 8.240 nan 0.000 0.480 38 R N 1.122 121.685 120.500 0.105 0.000 2.734 38 R HA 0.458 4.813 4.340 0.025 0.000 0.271 38 R C -1.445 174.865 176.300 0.017 0.000 1.021 38 R CA -0.812 55.362 56.100 0.123 0.000 0.893 38 R CB 1.725 32.203 30.300 0.297 0.000 1.244 38 R HN 0.817 nan 8.270 nan 0.000 0.464 39 N N 0.503 119.208 118.700 0.007 0.000 2.342 39 N HA 0.448 5.203 4.740 0.025 0.000 0.293 39 N C -0.698 174.793 175.510 -0.033 0.000 1.026 39 N CA -0.588 52.429 53.050 -0.056 0.000 0.857 39 N CB 1.543 40.004 38.487 -0.044 0.000 1.256 39 N HN 0.243 nan 8.380 nan 0.000 0.484 40 I N 2.326 122.844 120.570 -0.086 0.000 2.392 40 I HA 0.386 4.571 4.170 0.025 0.000 0.295 40 I C -0.172 175.905 176.117 -0.065 0.000 0.985 40 I CA -0.786 60.470 61.300 -0.073 0.000 1.221 40 I CB 1.352 39.277 38.000 -0.125 0.000 1.366 40 I HN 0.197 nan 8.210 nan 0.000 0.467 41 V N 7.366 127.261 119.914 -0.032 0.000 2.459 41 V HA 0.534 4.669 4.120 0.025 0.000 0.295 41 V C 0.012 176.089 176.094 -0.028 0.000 1.029 41 V CA -0.513 61.772 62.300 -0.025 0.000 0.874 41 V CB 2.311 34.138 31.823 0.007 0.000 0.985 41 V HN 0.458 nan 8.190 nan 0.000 0.438 42 I N 5.920 126.470 120.570 -0.034 0.000 2.478 42 I HA 0.552 4.737 4.170 0.025 0.000 0.287 42 I C -0.895 175.211 176.117 -0.018 0.000 1.042 42 I CA -0.290 60.992 61.300 -0.030 0.000 1.067 42 I CB 2.000 39.973 38.000 -0.044 0.000 1.233 42 I HN 0.406 nan 8.210 nan 0.000 0.431 43 I N 5.805 126.371 120.570 -0.007 0.000 2.608 43 I HA 0.469 4.653 4.170 0.025 0.000 0.295 43 I C -0.647 175.473 176.117 0.005 0.000 1.049 43 I CA -0.739 60.562 61.300 0.001 0.000 1.063 43 I CB 2.364 40.371 38.000 0.011 0.000 1.248 43 I HN 0.461 nan 8.210 nan 0.000 0.424 44 K N 3.529 123.932 120.400 0.004 0.000 2.375 44 K HA 0.507 4.842 4.320 0.025 0.000 0.249 44 K C -1.569 175.032 176.600 0.001 0.000 0.942 44 K CA -0.939 55.353 56.287 0.009 0.000 0.806 44 K CB 2.299 34.801 32.500 0.003 0.000 1.227 44 K HN 0.601 nan 8.250 nan 0.000 0.430 45 D N -0.335 120.064 120.400 -0.001 0.000 2.414 45 D HA 0.046 4.701 4.640 0.025 0.000 0.241 45 D C 0.366 176.633 176.300 -0.055 0.000 1.008 45 D CA -0.792 53.190 54.000 -0.030 0.000 1.001 45 D CB 0.507 41.283 40.800 -0.041 0.000 1.277 45 D HN 0.479 nan 8.370 nan 0.000 0.538 46 N N -0.530 118.128 118.700 -0.070 0.000 2.567 46 N HA -0.130 4.625 4.740 0.025 0.000 0.195 46 N C 0.405 175.847 175.510 -0.113 0.000 1.242 46 N CA 0.359 53.363 53.050 -0.075 0.000 0.884 46 N CB -0.309 38.141 38.487 -0.062 0.000 1.007 46 N HN 0.365 nan 8.380 nan 0.000 0.450 47 S N -2.159 113.437 115.700 -0.174 0.000 2.540 47 S HA 0.358 4.842 4.470 0.025 0.000 0.218 47 S C 1.256 175.655 174.600 -0.336 0.000 0.977 47 S CA 0.151 58.181 58.200 -0.282 0.000 0.918 47 S CB -0.266 62.689 63.200 -0.410 0.000 0.806 47 S HN 0.459 nan 8.310 nan 0.000 0.496 48 G N 0.862 109.554 108.800 -0.179 0.000 2.136 48 G HA2 -0.215 3.760 3.960 0.025 0.000 0.242 48 G HA3 -0.215 3.760 3.960 0.025 0.000 0.242 48 G C -0.172 174.761 174.900 0.056 0.000 0.989 48 G CA 0.101 45.158 45.100 -0.072 0.000 0.682 48 G HN 0.739 nan 8.290 nan 0.000 0.522 49 H N -0.206 118.858 119.070 -0.010 0.000 2.502 49 H HA 0.644 5.215 4.556 0.025 0.000 0.338 49 H C -0.226 175.094 175.328 -0.013 0.000 1.155 49 H CA -0.278 55.766 56.048 -0.007 0.000 1.237 49 H CB 1.663 31.424 29.762 -0.001 0.000 1.534 49 H HN 0.152 nan 8.280 nan 0.000 0.523 50 T N 1.403 116.022 114.554 0.108 0.000 2.841 50 T HA 0.452 4.817 4.350 0.025 0.000 0.283 50 T C 0.031 174.738 174.700 0.012 0.000 1.000 50 T CA -0.863 61.262 62.100 0.042 0.000 0.977 50 T CB 1.585 70.465 68.868 0.020 0.000 0.979 50 T HN 0.755 nan 8.240 nan 0.000 0.446 51 G N 1.090 109.892 108.800 0.004 0.000 2.542 51 G HA2 0.702 4.677 3.960 0.025 0.000 0.311 51 G HA3 0.702 4.677 3.960 0.025 0.000 0.311 51 G C -0.690 174.202 174.900 -0.015 0.000 1.298 51 G CA -0.765 44.328 45.100 -0.012 0.000 0.973 51 G HN 0.848 nan 8.290 nan 0.000 0.487 52 V N -0.500 119.402 119.914 -0.021 0.000 3.074 52 V HA 1.066 5.201 4.120 0.025 0.000 0.314 52 V C 0.215 176.303 176.094 -0.010 0.000 1.117 52 V CA -0.488 61.800 62.300 -0.020 0.000 1.014 52 V CB 1.656 33.460 31.823 -0.032 0.000 1.057 52 V HN 1.410 nan 8.190 nan 0.000 0.438 53 G N 0.546 109.347 108.800 0.002 0.000 2.704 53 G HA2 0.664 4.639 3.960 0.025 0.000 0.293 53 G HA3 0.664 4.639 3.960 0.025 0.000 0.293 53 G C -1.889 173.043 174.900 0.054 0.000 1.421 53 G CA -0.510 44.609 45.100 0.032 0.000 0.870 53 G HN 1.021 nan 8.290 nan 0.000 0.492 54 E N -0.023 120.246 120.200 0.114 0.000 2.290 54 E HA 0.628 4.993 4.350 0.025 0.000 0.274 54 E C -0.872 175.883 176.600 0.257 0.000 0.889 54 E CA -0.756 55.740 56.400 0.160 0.000 0.760 54 E CB 2.201 32.015 29.700 0.190 0.000 1.206 54 E HN 0.683 nan 8.360 nan 0.000 0.419 55 I N -0.608 120.076 120.570 0.191 0.000 3.191 55 I HA 0.642 4.827 4.170 0.025 0.000 0.313 55 I C -2.776 173.370 176.117 0.048 0.000 1.193 55 I CA -3.109 58.304 61.300 0.189 0.000 0.968 55 I CB 1.961 40.085 38.000 0.207 0.000 1.262 55 I HN 0.260 nan 8.210 nan 0.000 0.456 56 P HA 0.093 nan 4.420 nan 0.000 0.267 56 P C -0.097 177.167 177.300 -0.059 0.000 1.195 56 P CA 0.302 63.325 63.100 -0.129 0.000 0.773 56 P CB 0.393 31.881 31.700 -0.352 0.000 0.837 57 G N 0.406 109.196 108.800 -0.016 0.000 2.547 57 G HA2 0.605 4.580 3.960 0.025 0.000 0.291 57 G HA3 0.605 4.580 3.960 0.025 0.000 0.291 57 G C -0.223 174.700 174.900 0.037 0.000 1.211 57 G CA -0.195 44.926 45.100 0.035 0.000 0.950 57 G HN 0.796 nan 8.290 nan 0.000 0.504 58 G N -1.055 107.802 108.800 0.095 0.000 2.379 58 G HA2 0.225 4.200 3.960 0.025 0.000 0.609 58 G HA3 0.225 4.200 3.960 0.025 0.000 0.609 58 G C 0.144 175.098 174.900 0.090 0.000 1.484 58 G CA 0.485 45.640 45.100 0.091 0.000 0.921 58 G HN 0.791 nan 8.290 nan 0.000 0.658 59 E N 0.646 120.903 120.200 0.094 0.000 2.106 59 E HA -0.005 4.360 4.350 0.025 0.000 0.192 59 E C 2.698 179.317 176.600 0.033 0.000 0.984 59 E CA 2.807 59.249 56.400 0.071 0.000 0.806 59 E CB -0.131 29.611 29.700 0.071 0.000 0.750 59 E HN 1.015 nan 8.360 nan 0.000 0.458 60 K N 0.898 121.319 120.400 0.036 0.000 2.063 60 K HA -0.080 4.255 4.320 0.025 0.000 0.208 60 K C 2.220 178.822 176.600 0.002 0.000 1.048 60 K CA 1.704 58.003 56.287 0.021 0.000 0.928 60 K CB -1.045 31.479 32.500 0.040 0.000 0.713 60 K HN 0.313 nan 8.250 nan 0.000 0.442 61 I N -0.235 120.348 120.570 0.021 0.000 2.286 61 I HA -0.183 4.002 4.170 0.025 0.000 0.245 61 I C 2.935 179.038 176.117 -0.024 0.000 1.104 61 I CA 1.224 62.534 61.300 0.015 0.000 1.397 61 I CB -0.154 37.871 38.000 0.043 0.000 1.072 61 I HN 0.370 nan 8.210 nan 0.000 0.417 62 R N 1.561 122.046 120.500 -0.025 0.000 2.080 62 R HA -0.262 4.093 4.340 0.025 0.000 0.236 62 R C 2.344 178.604 176.300 -0.066 0.000 1.137 62 R CA 2.027 58.096 56.100 -0.053 0.000 0.943 62 R CB -0.178 30.088 30.300 -0.056 0.000 0.846 62 R HN 0.048 nan 8.270 nan 0.000 0.431 63 K N 0.154 120.520 120.400 -0.056 0.000 2.063 63 K HA -0.083 4.252 4.320 0.025 0.000 0.208 63 K C 1.827 178.343 176.600 -0.140 0.000 1.048 63 K CA 2.415 58.659 56.287 -0.071 0.000 0.928 63 K CB -0.603 31.871 32.500 -0.044 0.000 0.713 63 K HN 0.210 nan 8.250 nan 0.000 0.442 64 T N 1.193 115.636 114.554 -0.184 0.000 2.821 64 T HA -0.047 4.318 4.350 0.025 0.000 0.267 64 T C 1.757 176.234 174.700 -0.371 0.000 1.046 64 T CA 1.306 63.175 62.100 -0.384 0.000 1.139 64 T CB -0.177 68.485 68.868 -0.343 0.000 0.871 64 T HN 0.114 nan 8.240 nan 0.000 0.454 65 L N 0.607 121.720 121.223 -0.183 0.000 2.083 65 L HA -0.111 4.244 4.340 0.025 0.000 0.209 65 L C 2.794 179.606 176.870 -0.097 0.000 1.083 65 L CA 1.408 56.182 54.840 -0.110 0.000 0.752 65 L CB -0.377 41.649 42.059 -0.056 0.000 0.899 65 L HN 0.347 nan 8.230 nan 0.000 0.433 66 E N 0.118 120.257 120.200 -0.102 0.000 2.051 66 E HA -0.247 4.118 4.350 0.025 0.000 0.192 66 E C 1.561 178.129 176.600 -0.053 0.000 0.991 66 E CA 1.471 57.831 56.400 -0.067 0.000 0.799 66 E CB 0.127 29.791 29.700 -0.060 0.000 0.748 66 E HN 0.398 nan 8.360 nan 0.000 0.449 67 D N -0.125 120.211 120.400 -0.107 0.000 2.311 67 D HA -0.134 4.521 4.640 0.025 0.000 0.212 67 D C 1.361 177.733 176.300 0.119 0.000 0.972 67 D CA 1.066 55.046 54.000 -0.034 0.000 0.887 67 D CB -0.046 40.667 40.800 -0.146 0.000 0.915 67 D HN 0.279 nan 8.370 nan 0.000 0.497 68 A N -0.058 122.782 122.820 0.033 0.000 2.195 68 A HA 0.096 4.431 4.320 0.025 0.000 0.210 68 A C 2.163 179.829 177.584 0.136 0.000 1.165 68 A CA -0.168 52.000 52.037 0.219 0.000 0.806 68 A CB -0.237 18.878 19.000 0.192 0.000 0.847 68 A HN 0.125 nan 8.150 nan 0.000 0.482 69 I N 1.119 121.730 120.570 0.069 0.000 2.145 69 I HA -0.224 3.961 4.170 0.025 0.000 0.244 69 I C -0.283 175.867 176.117 0.056 0.000 1.075 69 I CA 1.887 63.216 61.300 0.048 0.000 1.332 69 I CB -1.178 36.835 38.000 0.022 0.000 1.033 69 I HN 0.266 nan 8.210 nan 0.000 0.410 70 P HA -0.138 nan 4.420 nan 0.000 0.225 70 P C 1.701 179.034 177.300 0.055 0.000 1.148 70 P CA 1.471 64.603 63.100 0.053 0.000 0.779 70 P CB -0.031 31.701 31.700 0.054 0.000 0.780 71 L N -1.529 119.741 121.223 0.077 0.000 2.446 71 L HA 0.006 4.361 4.340 0.025 0.000 0.219 71 L C 2.417 179.323 176.870 0.060 0.000 1.116 71 L CA 0.510 55.390 54.840 0.066 0.000 0.844 71 L CB -0.314 41.798 42.059 0.088 0.000 0.970 71 L HN -0.165 nan 8.230 nan 0.000 0.457 72 V N -1.417 118.536 119.914 0.064 0.000 2.521 72 V HA 0.040 4.175 4.120 0.025 0.000 0.239 72 V C 1.163 177.282 176.094 0.041 0.000 1.053 72 V CA 0.045 62.379 62.300 0.057 0.000 1.073 72 V CB 0.462 32.322 31.823 0.062 0.000 0.746 72 V HN -0.039 nan 8.190 nan 0.000 0.476 73 V N 1.880 121.814 119.914 0.033 0.000 2.617 73 V HA 0.404 4.539 4.120 0.025 0.000 0.304 73 V C 1.437 177.541 176.094 0.017 0.000 1.040 73 V CA 1.438 63.750 62.300 0.021 0.000 1.149 73 V CB -0.185 31.648 31.823 0.016 0.000 0.914 73 V HN 0.792 nan 8.190 nan 0.000 0.487 74 G N 3.311 112.118 108.800 0.011 0.000 2.157 74 G HA2 -0.174 3.801 3.960 0.025 0.000 0.239 74 G HA3 -0.174 3.801 3.960 0.025 0.000 0.239 74 G C 0.061 174.967 174.900 0.009 0.000 0.982 74 G CA -0.193 44.911 45.100 0.007 0.000 0.650 74 G HN 0.536 nan 8.290 nan 0.000 0.527 75 K N 1.266 121.676 120.400 0.015 0.000 2.156 75 K HA 0.636 4.971 4.320 0.025 0.000 0.254 75 K C 0.800 177.411 176.600 0.018 0.000 0.950 75 K CA 0.110 56.410 56.287 0.021 0.000 0.849 75 K CB 1.553 34.075 32.500 0.036 0.000 1.100 75 K HN 0.436 nan 8.250 nan 0.000 0.434 76 T N -1.252 113.314 114.554 0.019 0.000 2.868 76 T HA 0.226 4.591 4.350 0.025 0.000 0.292 76 T C 1.751 176.473 174.700 0.037 0.000 1.028 76 T CA -0.593 61.512 62.100 0.008 0.000 1.059 76 T CB 0.410 69.282 68.868 0.008 0.000 0.991 76 T HN 0.452 nan 8.240 nan 0.000 0.531 77 L N 1.579 122.810 121.223 0.012 0.000 2.191 77 L HA 0.074 4.429 4.340 0.025 0.000 0.212 77 L C 2.904 179.863 176.870 0.149 0.000 1.103 77 L CA 1.352 56.217 54.840 0.043 0.000 0.769 77 L CB -1.071 40.971 42.059 -0.028 0.000 0.908 77 L HN 0.989 nan 8.230 nan 0.000 0.438 78 G N -0.456 108.423 108.800 0.131 0.000 2.625 78 G HA2 -0.164 3.811 3.960 0.025 0.000 0.214 78 G HA3 -0.164 3.811 3.960 0.025 0.000 0.214 78 G C 1.222 176.240 174.900 0.197 0.000 1.132 78 G CA 0.193 45.406 45.100 0.188 0.000 0.782 78 G HN 0.456 nan 8.290 nan 0.000 0.538 79 E N -0.398 119.901 120.200 0.165 0.000 2.501 79 E HA 0.082 4.447 4.350 0.025 0.000 0.201 79 E C 1.483 178.138 176.600 0.092 0.000 1.016 79 E CA -0.467 55.986 56.400 0.088 0.000 0.920 79 E CB 0.084 29.816 29.700 0.054 0.000 1.023 79 E HN 0.709 nan 8.360 nan 0.000 0.474 80 Y N 0.905 121.219 120.300 0.023 0.000 2.241 80 Y HA -0.197 4.368 4.550 0.025 0.000 0.286 80 Y C 1.667 177.586 175.900 0.032 0.000 1.166 80 Y CA 1.041 59.158 58.100 0.028 0.000 1.203 80 Y CB -0.432 38.046 38.460 0.029 0.000 0.977 80 Y HN -0.177 nan 8.280 nan 0.000 0.529 81 K N 0.243 120.212 120.400 -0.719 0.000 2.062 81 K HA -0.113 4.222 4.320 0.025 0.000 0.205 81 K C 1.770 178.246 176.600 -0.207 0.000 1.051 81 K CA 1.230 57.193 56.287 -0.540 0.000 0.941 81 K CB -0.199 31.948 32.500 -0.587 0.000 0.719 81 K HN 0.344 nan 8.250 nan 0.000 0.440 82 N N 0.711 119.327 118.700 -0.140 0.000 2.244 82 N HA -0.115 4.640 4.740 0.025 0.000 0.183 82 N C 1.857 177.350 175.510 -0.029 0.000 1.016 82 N CA 0.860 53.870 53.050 -0.065 0.000 0.866 82 N CB -0.250 38.213 38.487 -0.041 0.000 0.980 82 N HN -0.048 nan 8.380 nan 0.000 0.430 83 V N 1.797 121.706 119.914 -0.007 0.000 2.307 83 V HA -0.140 3.995 4.120 0.025 0.000 0.245 83 V C 2.418 178.537 176.094 0.041 0.000 1.045 83 V CA 1.086 63.404 62.300 0.030 0.000 1.024 83 V CB -0.532 31.329 31.823 0.064 0.000 0.651 83 V HN 0.210 nan 8.190 nan 0.000 0.449 84 L N -0.268 120.977 121.223 0.037 0.000 2.042 84 L HA -0.193 4.162 4.340 0.025 0.000 0.210 84 L C 2.594 179.492 176.870 0.047 0.000 1.076 84 L CA 1.974 56.850 54.840 0.059 0.000 0.749 84 L CB -1.021 41.072 42.059 0.056 0.000 0.893 84 L HN 0.341 nan 8.230 nan 0.000 0.432 85 T N 0.019 114.580 114.554 0.012 0.000 2.867 85 T HA -0.129 4.236 4.350 0.025 0.000 0.268 85 T C 1.787 176.488 174.700 0.002 0.000 1.057 85 T CA 0.944 63.048 62.100 0.007 0.000 1.136 85 T CB -0.107 68.752 68.868 -0.015 0.000 0.874 85 T HN 0.119 nan 8.240 nan 0.000 0.466 86 L N 1.301 122.522 121.223 -0.003 0.000 2.027 86 L HA 0.010 4.365 4.340 0.025 0.000 0.206 86 L C 2.384 179.234 176.870 -0.034 0.000 1.074 86 L CA 1.523 56.348 54.840 -0.025 0.000 0.745 86 L CB -0.762 41.286 42.059 -0.017 0.000 0.898 86 L HN 0.050 nan 8.230 nan 0.000 0.433 87 V N 0.317 120.255 119.914 0.040 0.000 2.295 87 V HA -0.294 3.841 4.120 0.025 0.000 0.246 87 V C 2.807 178.985 176.094 0.140 0.000 1.049 87 V CA 2.167 64.549 62.300 0.137 0.000 1.024 87 V CB -0.845 31.109 31.823 0.219 0.000 0.648 87 V HN 0.541 nan 8.190 nan 0.000 0.447 88 R N 0.390 120.952 120.500 0.104 0.000 2.080 88 R HA -0.202 4.153 4.340 0.025 0.000 0.236 88 R C 2.219 178.546 176.300 0.044 0.000 1.137 88 R CA 2.163 58.321 56.100 0.097 0.000 0.943 88 R CB -0.381 29.965 30.300 0.076 0.000 0.846 88 R HN 0.542 nan 8.270 nan 0.000 0.431 89 N N -0.206 118.489 118.700 -0.009 0.000 2.166 89 N HA -0.107 4.648 4.740 0.025 0.000 0.186 89 N C 1.691 177.132 175.510 -0.115 0.000 1.019 89 N CA 1.870 54.894 53.050 -0.043 0.000 0.856 89 N CB -0.570 37.889 38.487 -0.047 0.000 0.993 89 N HN 0.275 nan 8.380 nan 0.000 0.426 90 T N 0.378 114.786 114.554 -0.244 0.000 2.746 90 T HA -0.050 4.314 4.350 0.025 0.000 0.267 90 T C 0.937 175.301 174.700 -0.560 0.000 1.039 90 T CA 1.036 62.828 62.100 -0.513 0.000 1.142 90 T CB -0.194 68.139 68.868 -0.892 0.000 0.866 90 T HN 0.187 nan 8.240 nan 0.000 0.444 91 F N 0.440 120.404 119.950 0.024 0.000 2.647 91 F HA 0.599 5.141 4.527 0.024 0.000 0.300 91 F C 1.859 177.674 175.800 0.025 0.000 1.106 91 F CA -1.042 56.973 58.000 0.026 0.000 1.313 91 F CB -0.696 38.323 39.000 0.032 0.000 1.007 91 F HN 0.058 nan 8.300 nan 0.000 0.536 92 A N 0.972 123.862 122.820 0.115 0.000 1.948 92 A HA -0.297 4.037 4.320 0.025 0.000 0.220 92 A C 1.939 179.567 177.584 0.075 0.000 1.177 92 A CA 2.346 54.433 52.037 0.083 0.000 0.636 92 A CB -0.933 18.091 19.000 0.041 0.000 0.815 92 A HN 0.494 nan 8.150 nan 0.000 0.449 93 D N -0.409 120.033 120.400 0.071 0.000 2.265 93 D HA -0.195 4.460 4.640 0.025 0.000 0.208 93 D C 1.651 177.991 176.300 0.068 0.000 0.977 93 D CA 1.219 55.254 54.000 0.059 0.000 0.871 93 D CB -0.468 40.364 40.800 0.053 0.000 0.925 93 D HN 0.551 nan 8.370 nan 0.000 0.485 94 R N -0.205 120.353 120.500 0.096 0.000 2.316 94 R HA 0.021 4.375 4.340 0.025 0.000 0.202 94 R C 0.303 176.639 176.300 0.060 0.000 1.029 94 R CA 0.834 56.984 56.100 0.084 0.000 1.018 94 R CB 0.055 30.417 30.300 0.103 0.000 0.888 94 R HN 0.211 nan 8.270 nan 0.000 0.471 95 D N -0.087 120.343 120.400 0.050 0.000 2.462 95 D HA 0.166 4.821 4.640 0.025 0.000 0.221 95 D C 1.071 177.378 176.300 0.010 0.000 1.173 95 D CA -0.021 53.993 54.000 0.024 0.000 0.831 95 D CB 0.762 41.569 40.800 0.011 0.000 1.001 95 D HN 0.095 nan 8.370 nan 0.000 0.499 96 A N 0.460 123.292 122.820 0.019 0.000 1.978 96 A HA -0.058 4.277 4.320 0.025 0.000 0.220 96 A C 2.232 179.818 177.584 0.002 0.000 1.170 96 A CA 1.791 53.836 52.037 0.012 0.000 0.636 96 A CB -0.706 18.305 19.000 0.018 0.000 0.810 96 A HN 0.309 nan 8.150 nan 0.000 0.448 97 G N -1.501 107.300 108.800 0.001 0.000 2.534 97 G HA2 0.381 4.356 3.960 0.025 0.000 0.217 97 G HA3 0.381 4.356 3.960 0.025 0.000 0.217 97 G C 1.113 175.998 174.900 -0.025 0.000 1.128 97 G CA 0.725 45.820 45.100 -0.008 0.000 0.784 97 G HN 1.680 nan 8.290 nan 0.000 0.542 98 G N -0.333 108.447 108.800 -0.033 0.000 2.681 98 G HA2 -0.284 3.690 3.960 0.025 0.000 0.220 98 G HA3 -0.284 3.690 3.960 0.025 0.000 0.220 98 G C 0.787 175.634 174.900 -0.088 0.000 1.353 98 G CA 0.428 45.491 45.100 -0.062 0.000 0.872 98 G HN 0.481 nan 8.290 nan 0.000 0.557 99 R N 0.453 120.875 120.500 -0.130 0.000 2.075 99 R HA 0.308 4.663 4.340 0.025 0.000 0.232 99 R C 1.639 177.847 176.300 -0.154 0.000 1.126 99 R CA 2.431 58.426 56.100 -0.175 0.000 0.963 99 R CB -0.680 29.473 30.300 -0.244 0.000 0.858 99 R HN 2.695 nan 8.270 nan 0.000 0.435 100 G N -0.744 107.983 108.800 -0.122 0.000 2.610 100 G HA2 -0.209 3.766 3.960 0.025 0.000 0.304 100 G HA3 -0.209 3.766 3.960 0.025 0.000 0.304 100 G C -0.084 174.750 174.900 -0.110 0.000 1.309 100 G CA -0.233 44.799 45.100 -0.115 0.000 0.906 100 G HN 0.190 nan 8.290 nan 0.000 0.521 101 L N 0.715 121.890 121.223 -0.079 0.000 2.808 101 L HA 0.234 4.589 4.340 0.025 0.000 0.246 101 L C 1.263 178.146 176.870 0.022 0.000 1.153 101 L CA -0.329 54.519 54.840 0.013 0.000 0.956 101 L CB 0.121 42.256 42.059 0.126 0.000 1.270 101 L HN 0.460 nan 8.230 nan 0.000 0.528 102 Q N 0.253 119.875 119.800 -0.297 0.000 2.414 102 Q HA 0.072 4.427 4.340 0.025 0.000 0.206 102 Q C 1.493 177.322 176.000 -0.285 0.000 1.058 102 Q CA 0.637 56.102 55.803 -0.563 0.000 1.025 102 Q CB 0.457 28.464 28.738 -1.217 0.000 1.196 102 Q HN 0.200 nan 8.270 nan 0.000 0.586 103 T N -2.852 111.618 114.554 -0.140 0.000 3.055 103 T HA 0.059 4.424 4.350 0.025 0.000 0.265 103 T C 0.692 175.489 174.700 0.161 0.000 1.111 103 T CA 0.403 62.564 62.100 0.103 0.000 1.118 103 T CB -0.294 68.738 68.868 0.273 0.000 0.909 103 T HN 0.416 nan 8.240 nan 0.000 0.501 104 F N -0.135 119.841 119.950 0.043 0.000 2.507 104 F HA 0.709 5.251 4.527 0.026 0.000 0.327 104 F C -0.361 175.425 175.800 -0.023 0.000 1.068 104 F CA -2.115 55.917 58.000 0.054 0.000 0.965 104 F CB 0.787 39.831 39.000 0.073 0.000 1.192 104 F HN -0.253 nan 8.300 nan 0.000 0.476 105 D N 2.237 122.715 120.400 0.130 0.000 2.383 105 D HA 0.136 4.790 4.640 0.025 0.000 0.252 105 D C 0.501 176.906 176.300 0.175 0.000 1.166 105 D CA 0.215 54.211 54.000 -0.008 0.000 0.879 105 D CB 1.218 41.950 40.800 -0.112 0.000 1.164 105 D HN 0.741 nan 8.370 nan 0.000 0.462 106 L N 3.466 124.701 121.223 0.020 0.000 2.611 106 L HA 0.138 4.493 4.340 0.025 0.000 0.229 106 L C 1.463 178.395 176.870 0.104 0.000 1.137 106 L CA -0.064 54.822 54.840 0.077 0.000 0.901 106 L CB 0.062 42.102 42.059 -0.032 0.000 1.098 106 L HN 0.121 nan 8.230 nan 0.000 0.456 107 R N -0.935 119.620 120.500 0.090 0.000 2.707 107 R HA 0.142 4.497 4.340 0.025 0.000 0.270 107 R C 0.749 177.167 176.300 0.197 0.000 1.083 107 R CA 0.240 56.368 56.100 0.046 0.000 1.182 107 R CB 0.958 31.189 30.300 -0.115 0.000 1.084 107 R HN -0.067 nan 8.270 nan 0.000 0.528 108 T N -0.799 113.835 114.554 0.132 0.000 3.330 108 T HA -0.018 4.347 4.350 0.025 0.000 0.240 108 T C 1.620 176.406 174.700 0.143 0.000 0.988 108 T CA 0.391 62.598 62.100 0.178 0.000 1.253 108 T CB -0.054 68.876 68.868 0.104 0.000 1.163 108 T HN 0.542 nan 8.240 nan 0.000 0.382 109 T N 2.843 117.454 114.554 0.095 0.000 2.737 109 T HA -0.087 4.278 4.350 0.025 0.000 0.269 109 T C 1.891 176.649 174.700 0.098 0.000 1.040 109 T CA 1.075 63.240 62.100 0.109 0.000 1.142 109 T CB -0.380 68.576 68.868 0.147 0.000 0.861 109 T HN 0.105 nan 8.240 nan 0.000 0.456 110 I N 0.729 121.316 120.570 0.029 0.000 2.286 110 I HA -0.141 4.044 4.170 0.025 0.000 0.248 110 I C 2.067 178.215 176.117 0.051 0.000 1.115 110 I CA 1.468 62.767 61.300 -0.001 0.000 1.392 110 I CB -0.354 37.580 38.000 -0.110 0.000 1.065 110 I HN 0.361 nan 8.210 nan 0.000 0.418 111 H N -1.413 117.744 119.070 0.146 0.000 2.357 111 H HA -0.104 4.467 4.556 0.026 0.000 0.301 111 H C 2.316 177.725 175.328 0.135 0.000 1.082 111 H CA 1.670 57.820 56.048 0.170 0.000 1.342 111 H CB -0.190 29.671 29.762 0.166 0.000 1.389 111 H HN 0.171 nan 8.280 nan 0.000 0.511 112 V N 0.294 120.341 119.914 0.222 0.000 2.282 112 V HA -0.282 3.853 4.120 0.025 0.000 0.249 112 V C 2.383 178.559 176.094 0.137 0.000 1.057 112 V CA 1.706 64.087 62.300 0.135 0.000 1.032 112 V CB -0.530 31.335 31.823 0.070 0.000 0.645 112 V HN 0.273 nan 8.190 nan 0.000 0.447 113 V N -0.154 119.847 119.914 0.145 0.000 2.255 113 V HA -0.321 3.814 4.120 0.025 0.000 0.247 113 V C 2.558 178.736 176.094 0.140 0.000 1.051 113 V CA 2.764 65.147 62.300 0.140 0.000 1.018 113 V CB -1.162 30.741 31.823 0.133 0.000 0.641 113 V HN 0.635 nan 8.190 nan 0.000 0.445 114 T N 0.221 114.869 114.554 0.157 0.000 2.759 114 T HA -0.136 4.229 4.350 0.025 0.000 0.269 114 T C 1.892 176.673 174.700 0.136 0.000 1.042 114 T CA 1.527 63.717 62.100 0.150 0.000 1.140 114 T CB -0.699 68.275 68.868 0.177 0.000 0.864 114 T HN 0.646 nan 8.240 nan 0.000 0.455 115 G N 1.361 110.251 108.800 0.150 0.000 2.446 115 G HA2 -0.152 3.823 3.960 0.025 0.000 0.217 115 G HA3 -0.152 3.823 3.960 0.025 0.000 0.217 115 G C 1.516 176.469 174.900 0.088 0.000 1.168 115 G CA 0.593 45.765 45.100 0.120 0.000 0.771 115 G HN 0.502 nan 8.290 nan 0.000 0.551 116 I N 0.343 120.968 120.570 0.092 0.000 2.315 116 I HA -0.093 4.092 4.170 0.025 0.000 0.248 116 I C 2.627 178.800 176.117 0.094 0.000 1.117 116 I CA 1.146 62.496 61.300 0.084 0.000 1.404 116 I CB -0.233 37.824 38.000 0.094 0.000 1.071 116 I HN 0.305 nan 8.210 nan 0.000 0.419 117 E N 1.604 121.872 120.200 0.113 0.000 2.049 117 E HA -0.297 4.068 4.350 0.025 0.000 0.198 117 E C 2.290 178.941 176.600 0.086 0.000 1.007 117 E CA 1.665 58.144 56.400 0.131 0.000 0.809 117 E CB -0.042 29.741 29.700 0.138 0.000 0.749 117 E HN 0.473 nan 8.360 nan 0.000 0.450 118 A N 1.388 124.246 122.820 0.063 0.000 1.873 118 A HA -0.209 4.126 4.320 0.025 0.000 0.218 118 A C 2.467 180.054 177.584 0.005 0.000 1.193 118 A CA 2.486 54.539 52.037 0.027 0.000 0.629 118 A CB -1.094 17.924 19.000 0.030 0.000 0.826 118 A HN 0.460 nan 8.150 nan 0.000 0.447 119 A N -1.145 121.686 122.820 0.017 0.000 1.883 119 A HA -0.164 4.171 4.320 0.025 0.000 0.217 119 A C 2.218 179.798 177.584 -0.006 0.000 1.186 119 A CA 2.195 54.234 52.037 0.004 0.000 0.624 119 A CB -0.504 18.504 19.000 0.014 0.000 0.822 119 A HN 0.457 nan 8.150 nan 0.000 0.444 120 M N -0.548 119.059 119.600 0.010 0.000 2.099 120 M HA -0.032 4.463 4.480 0.025 0.000 0.262 120 M C 2.207 178.439 176.300 -0.113 0.000 1.067 120 M CA 1.262 56.554 55.300 -0.014 0.000 1.124 120 M CB -1.419 31.221 32.600 0.067 0.000 1.353 120 M HN 0.392 nan 8.290 nan 0.000 0.410 121 L N -0.187 120.966 121.223 -0.116 0.000 2.131 121 L HA -0.236 4.119 4.340 0.025 0.000 0.210 121 L C 2.264 179.044 176.870 -0.151 0.000 1.092 121 L CA 1.067 55.794 54.840 -0.188 0.000 0.759 121 L CB -0.711 41.282 42.059 -0.110 0.000 0.903 121 L HN 0.281 nan 8.230 nan 0.000 0.435 122 D N 0.446 120.784 120.400 -0.103 0.000 2.097 122 D HA -0.173 4.482 4.640 0.025 0.000 0.195 122 D C 2.307 178.558 176.300 -0.081 0.000 0.989 122 D CA 1.364 55.306 54.000 -0.095 0.000 0.827 122 D CB -0.011 40.751 40.800 -0.063 0.000 0.966 122 D HN 0.196 nan 8.370 nan 0.000 0.456 123 L N -0.124 121.067 121.223 -0.052 0.000 2.046 123 L HA -0.151 4.204 4.340 0.025 0.000 0.208 123 L C 2.544 179.421 176.870 0.012 0.000 1.077 123 L CA 0.509 55.347 54.840 -0.002 0.000 0.747 123 L CB -0.401 41.666 42.059 0.013 0.000 0.896 123 L HN 0.161 nan 8.230 nan 0.000 0.432 124 L N 0.216 121.398 121.223 -0.068 0.000 2.056 124 L HA -0.059 4.296 4.340 0.025 0.000 0.207 124 L C 2.349 179.196 176.870 -0.039 0.000 1.078 124 L CA 2.067 56.867 54.840 -0.067 0.000 0.749 124 L CB -1.048 40.846 42.059 -0.276 0.000 0.901 124 L HN 0.124 nan 8.230 nan 0.000 0.433 125 G N -1.529 107.214 108.800 -0.094 0.000 2.418 125 G HA2 -0.265 3.710 3.960 0.025 0.000 0.217 125 G HA3 -0.265 3.710 3.960 0.025 0.000 0.217 125 G C 1.461 176.319 174.900 -0.071 0.000 1.158 125 G CA 0.720 45.762 45.100 -0.097 0.000 0.771 125 G HN 0.521 nan 8.290 nan 0.000 0.545 126 Q N -0.747 119.010 119.800 -0.072 0.000 2.084 126 Q HA -0.155 4.200 4.340 0.025 0.000 0.202 126 Q C 2.318 178.327 176.000 0.016 0.000 0.978 126 Q CA 1.529 57.258 55.803 -0.122 0.000 0.844 126 Q CB -0.239 28.319 28.738 -0.299 0.000 0.898 126 Q HN 0.709 nan 8.270 nan 0.000 0.426 127 H N 0.426 119.529 119.070 0.055 0.000 2.387 127 H HA -0.033 4.538 4.556 0.025 0.000 0.299 127 H C 1.500 176.865 175.328 0.061 0.000 1.090 127 H CA 1.351 57.471 56.048 0.119 0.000 1.332 127 H CB -0.027 29.788 29.762 0.088 0.000 1.386 127 H HN 0.123 nan 8.280 nan 0.000 0.516 128 L N -0.880 120.249 121.223 -0.156 0.000 2.558 128 L HA 0.190 4.545 4.340 0.025 0.000 0.225 128 L C 1.425 178.226 176.870 -0.115 0.000 1.128 128 L CA 0.484 55.204 54.840 -0.200 0.000 0.868 128 L CB 0.061 42.058 42.059 -0.103 0.000 1.006 128 L HN 0.623 nan 8.230 nan 0.000 0.454 129 G N 1.251 110.002 108.800 -0.081 0.000 2.176 129 G HA2 -0.223 3.751 3.960 0.025 0.000 0.252 129 G HA3 -0.223 3.751 3.960 0.025 0.000 0.252 129 G C 0.039 174.909 174.900 -0.051 0.000 1.024 129 G CA 0.312 45.377 45.100 -0.058 0.000 0.755 129 G HN 0.302 nan 8.290 nan 0.000 0.507 130 V N -2.872 117.006 119.914 -0.059 0.000 3.078 130 V HA 0.807 4.942 4.120 0.025 0.000 0.311 130 V C 0.271 176.322 176.094 -0.072 0.000 1.138 130 V CA -1.043 61.226 62.300 -0.052 0.000 1.007 130 V CB 1.656 33.451 31.823 -0.047 0.000 1.045 130 V HN 0.663 nan 8.190 nan 0.000 0.432 131 N N 0.933 119.598 118.700 -0.058 0.000 2.399 131 N HA 0.280 5.035 4.740 0.025 0.000 0.250 131 N C 0.740 176.130 175.510 -0.201 0.000 1.272 131 N CA -0.401 52.583 53.050 -0.110 0.000 0.928 131 N CB 1.719 40.232 38.487 0.044 0.000 1.158 131 N HN 0.455 nan 8.380 nan 0.000 0.463 132 V N 0.795 120.435 119.914 -0.458 0.000 2.407 132 V HA -0.270 3.865 4.120 0.025 0.000 0.248 132 V C 2.633 178.634 176.094 -0.154 0.000 1.055 132 V CA 2.251 64.341 62.300 -0.350 0.000 1.049 132 V CB -1.357 30.187 31.823 -0.465 0.000 0.662 132 V HN 0.908 nan 8.190 nan 0.000 0.455 133 A N -0.207 122.599 122.820 -0.024 0.000 1.917 133 A HA -0.257 4.078 4.320 0.025 0.000 0.219 133 A C 2.418 180.012 177.584 0.017 0.000 1.182 133 A CA 2.456 54.559 52.037 0.110 0.000 0.633 133 A CB -0.715 18.424 19.000 0.232 0.000 0.819 133 A HN 0.526 nan 8.150 nan 0.000 0.448 134 S N -0.683 115.015 115.700 -0.004 0.000 2.515 134 S HA 0.120 4.605 4.470 0.025 0.000 0.231 134 S C 1.291 175.877 174.600 -0.024 0.000 0.987 134 S CA 0.646 58.836 58.200 -0.017 0.000 0.936 134 S CB -0.209 62.979 63.200 -0.020 0.000 0.766 134 S HN 0.501 nan 8.310 nan 0.000 0.528 135 L N 0.760 121.962 121.223 -0.034 0.000 2.607 135 L HA 0.329 4.683 4.340 0.025 0.000 0.228 135 L C -0.156 176.718 176.870 0.006 0.000 1.123 135 L CA 0.217 55.043 54.840 -0.022 0.000 0.890 135 L CB 0.030 42.054 42.059 -0.058 0.000 1.103 135 L HN 0.169 nan 8.230 nan 0.000 0.468 136 L N -1.304 119.916 121.223 -0.004 0.000 2.334 136 L HA 0.597 4.952 4.340 0.025 0.000 0.273 136 L C 1.310 178.166 176.870 -0.024 0.000 1.013 136 L CA -0.382 54.458 54.840 -0.000 0.000 0.816 136 L CB 1.458 43.513 42.059 -0.008 0.000 1.278 136 L HN 0.151 nan 8.230 nan 0.000 0.431 137 G N 1.580 110.366 108.800 -0.024 0.000 2.690 137 G HA2 -0.333 3.642 3.960 0.025 0.000 0.334 137 G HA3 -0.333 3.642 3.960 0.025 0.000 0.334 137 G C 0.337 175.213 174.900 -0.039 0.000 1.250 137 G CA 0.658 45.731 45.100 -0.045 0.000 0.994 137 G HN 0.749 nan 8.290 nan 0.000 0.549 138 D N 3.079 123.446 120.400 -0.055 0.000 2.491 138 D HA 0.466 5.121 4.640 0.025 0.000 0.228 138 D C 1.233 177.507 176.300 -0.043 0.000 1.183 138 D CA 1.522 55.496 54.000 -0.044 0.000 0.827 138 D CB -0.150 40.622 40.800 -0.047 0.000 0.989 138 D HN 1.440 nan 8.370 nan 0.000 0.494 139 G N 1.279 110.055 108.800 -0.040 0.000 2.685 139 G HA2 -0.234 3.741 3.960 0.025 0.000 0.387 139 G HA3 -0.234 3.741 3.960 0.025 0.000 0.387 139 G C -0.339 174.535 174.900 -0.043 0.000 1.324 139 G CA -0.871 44.208 45.100 -0.034 0.000 0.878 139 G HN 0.282 nan 8.290 nan 0.000 0.527 140 Q N -0.232 119.550 119.800 -0.031 0.000 2.337 140 Q HA 0.384 4.739 4.340 0.025 0.000 0.270 140 Q C 1.065 177.036 176.000 -0.049 0.000 1.002 140 Q CA 0.156 55.941 55.803 -0.030 0.000 0.888 140 Q CB 0.468 29.200 28.738 -0.010 0.000 1.222 140 Q HN 0.520 nan 8.270 nan 0.000 0.400 141 Q N 2.649 122.409 119.800 -0.066 0.000 2.391 141 Q HA 0.138 4.493 4.340 0.025 0.000 0.243 141 Q C -0.187 175.775 176.000 -0.065 0.000 0.874 141 Q CA 0.660 56.414 55.803 -0.082 0.000 0.950 141 Q CB 0.914 29.576 28.738 -0.127 0.000 1.103 141 Q HN 0.675 nan 8.270 nan 0.000 0.544 142 R N -0.865 119.604 120.500 -0.052 0.000 2.740 142 R HA 0.488 4.843 4.340 0.025 0.000 0.273 142 R C 0.352 176.631 176.300 -0.036 0.000 0.998 142 R CA -0.082 55.994 56.100 -0.039 0.000 0.900 142 R CB 0.657 30.937 30.300 -0.033 0.000 1.223 142 R HN -0.113 nan 8.270 nan 0.000 0.466 143 S N -0.727 114.952 115.700 -0.036 0.000 2.535 143 S HA 0.030 4.515 4.470 0.025 0.000 0.214 143 S C -0.031 174.534 174.600 -0.058 0.000 0.980 143 S CA 0.015 58.188 58.200 -0.046 0.000 0.907 143 S CB -0.336 62.840 63.200 -0.041 0.000 0.790 143 S HN 0.715 nan 8.310 nan 0.000 0.510 144 E N -0.208 119.968 120.200 -0.041 0.000 2.366 144 E HA 0.642 5.007 4.350 0.025 0.000 0.278 144 E C -1.805 174.793 176.600 -0.002 0.000 0.923 144 E CA -1.228 55.150 56.400 -0.036 0.000 0.761 144 E CB 1.964 31.646 29.700 -0.030 0.000 1.231 144 E HN -0.027 nan 8.360 nan 0.000 0.443 145 V N 1.374 121.301 119.914 0.021 0.000 2.487 145 V HA 0.283 4.418 4.120 0.025 0.000 0.298 145 V C -0.247 175.900 176.094 0.089 0.000 1.028 145 V CA -0.760 61.582 62.300 0.070 0.000 0.860 145 V CB 1.392 33.284 31.823 0.114 0.000 0.991 145 V HN 0.787 nan 8.190 nan 0.000 0.427 146 E N 4.943 125.194 120.200 0.085 0.000 2.289 146 E HA 0.377 4.742 4.350 0.025 0.000 0.278 146 E C -0.748 175.918 176.600 0.109 0.000 1.032 146 E CA -0.561 55.890 56.400 0.085 0.000 0.854 146 E CB 0.700 30.434 29.700 0.057 0.000 1.046 146 E HN 0.475 nan 8.360 nan 0.000 0.409 147 M N 4.020 123.712 119.600 0.154 0.000 2.537 147 M HA 0.308 4.803 4.480 0.025 0.000 0.324 147 M C -0.481 175.886 176.300 0.112 0.000 1.187 147 M CA -1.130 54.274 55.300 0.174 0.000 0.993 147 M CB 0.993 33.782 32.600 0.315 0.000 1.666 147 M HN 0.446 nan 8.290 nan 0.000 0.461 148 L N -0.114 121.041 121.223 -0.112 0.000 2.358 148 L HA 0.958 5.313 4.340 0.025 0.000 0.268 148 L C 0.342 176.648 176.870 -0.941 0.000 1.032 148 L CA -0.611 53.988 54.840 -0.401 0.000 0.805 148 L CB 0.227 42.095 42.059 -0.319 0.000 1.253 148 L HN 0.703 nan 8.230 nan 0.000 0.452 149 G N 0.215 108.168 108.800 -1.412 0.000 2.338 149 G HA2 0.308 4.283 3.960 0.025 0.000 0.295 149 G HA3 0.308 4.283 3.960 0.025 0.000 0.295 149 G C -1.193 173.433 174.900 -0.456 0.000 1.132 149 G CA -0.178 43.984 45.100 -1.564 0.000 0.922 149 G HN 0.569 nan 8.290 nan 0.000 0.427 150 Y N 4.409 124.485 120.300 -0.374 0.000 2.600 150 Y HA 0.351 4.917 4.550 0.026 0.000 0.351 150 Y C 0.431 176.456 175.900 0.209 0.000 1.042 150 Y CA -1.284 56.762 58.100 -0.091 0.000 1.333 150 Y CB 0.094 38.551 38.460 -0.006 0.000 1.172 150 Y HN 0.293 nan 8.280 nan 0.000 0.517 151 L N 5.611 127.050 121.223 0.361 0.000 2.375 151 L HA 0.436 4.791 4.340 0.025 0.000 0.271 151 L C -0.706 176.240 176.870 0.127 0.000 1.107 151 L CA -0.383 54.656 54.840 0.332 0.000 0.806 151 L CB 0.837 42.925 42.059 0.047 0.000 1.146 151 L HN 0.369 nan 8.230 nan 0.000 0.447 152 F N 0.210 120.286 119.950 0.210 0.000 2.613 152 F HA 0.460 5.002 4.527 0.026 0.000 0.314 152 F C -0.413 175.305 175.800 -0.136 0.000 1.075 152 F CA -0.483 57.454 58.000 -0.105 0.000 0.945 152 F CB 1.807 40.537 39.000 -0.451 0.000 1.310 152 F HN 0.075 nan 8.300 nan 0.000 0.467 153 F N 2.241 122.298 119.950 0.179 0.000 2.424 153 F HA 0.478 5.019 4.527 0.024 0.000 0.356 153 F C -0.057 175.758 175.800 0.024 0.000 1.110 153 F CA -0.767 57.289 58.000 0.094 0.000 1.161 153 F CB 0.861 39.895 39.000 0.056 0.000 1.115 153 F HN -0.086 nan 8.300 nan 0.000 0.507 154 V N 4.045 124.065 119.914 0.177 0.000 2.370 154 V HA 0.541 4.676 4.120 0.025 0.000 0.279 154 V C 0.677 176.760 176.094 -0.019 0.000 1.029 154 V CA -0.919 61.385 62.300 0.006 0.000 0.870 154 V CB 0.942 32.777 31.823 0.019 0.000 0.984 154 V HN 0.874 nan 8.190 nan 0.000 0.451 155 G N 2.503 111.237 108.800 -0.110 0.000 2.572 155 G HA2 0.105 4.080 3.960 0.025 0.000 0.261 155 G HA3 0.105 4.080 3.960 0.025 0.000 0.261 155 G C 0.128 174.939 174.900 -0.149 0.000 1.197 155 G CA -0.488 44.542 45.100 -0.118 0.000 0.870 155 G HN 0.651 nan 8.290 nan 0.000 0.548 156 N N 0.428 119.062 118.700 -0.109 0.000 2.400 156 N HA -0.025 4.730 4.740 0.025 0.000 0.267 156 N C 1.904 177.325 175.510 -0.148 0.000 1.208 156 N CA -0.279 52.709 53.050 -0.102 0.000 0.951 156 N CB 0.530 38.983 38.487 -0.057 0.000 1.227 156 N HN 0.663 nan 8.380 nan 0.000 0.488 157 R N 2.557 122.930 120.500 -0.212 0.000 2.152 157 R HA -0.122 4.233 4.340 0.025 0.000 0.232 157 R C 1.749 177.998 176.300 -0.085 0.000 1.117 157 R CA 1.539 57.487 56.100 -0.253 0.000 0.981 157 R CB -0.497 29.617 30.300 -0.310 0.000 0.870 157 R HN 0.342 nan 8.270 nan 0.000 0.451 158 K N 1.384 121.744 120.400 -0.066 0.000 2.283 158 K HA 0.155 4.490 4.320 0.025 0.000 0.202 158 K C 2.007 178.583 176.600 -0.040 0.000 1.048 158 K CA 1.212 57.474 56.287 -0.041 0.000 0.948 158 K CB -0.483 31.997 32.500 -0.033 0.000 0.742 158 K HN 0.493 nan 8.250 nan 0.000 0.458 159 A N 1.303 124.098 122.820 -0.042 0.000 2.261 159 A HA 0.238 4.573 4.320 0.025 0.000 0.208 159 A C 1.126 178.694 177.584 -0.026 0.000 1.223 159 A CA 1.132 53.155 52.037 -0.023 0.000 0.833 159 A CB -0.765 18.227 19.000 -0.014 0.000 0.830 159 A HN 0.677 nan 8.150 nan 0.000 0.483 160 T N -4.347 110.165 114.554 -0.070 0.000 2.903 160 T HA 0.580 4.945 4.350 0.025 0.000 0.299 160 T C -2.708 171.839 174.700 -0.255 0.000 1.093 160 T CA -1.465 60.519 62.100 -0.195 0.000 1.002 160 T CB 2.356 71.151 68.868 -0.122 0.000 1.127 160 T HN -0.038 nan 8.240 nan 0.000 0.488 161 P HA 0.298 nan 4.420 nan 0.000 0.256 161 P C -0.058 177.064 177.300 -0.297 0.000 1.384 161 P CA -0.302 62.607 63.100 -0.318 0.000 0.879 161 P CB 0.059 31.575 31.700 -0.307 0.000 1.403 162 L N 2.375 123.405 121.223 -0.321 0.000 2.395 162 L HA 0.291 4.646 4.340 0.025 0.000 0.269 162 L C -1.331 175.374 176.870 -0.275 0.000 1.133 162 L CA -2.077 52.571 54.840 -0.321 0.000 0.812 162 L CB 0.496 42.307 42.059 -0.414 0.000 1.125 162 L HN -0.180 nan 8.230 nan 0.000 0.452 163 P HA 0.036 nan 4.420 nan 0.000 0.220 163 P C -0.885 176.194 177.300 -0.368 0.000 1.778 163 P CA -0.183 62.760 63.100 -0.260 0.000 0.912 163 P CB -0.455 31.162 31.700 -0.138 0.000 1.861 164 Y N 1.176 121.336 120.300 -0.233 0.000 2.544 164 Y HA -0.003 4.562 4.550 0.025 0.000 0.330 164 Y C 1.908 177.709 175.900 -0.164 0.000 1.136 164 Y CA -0.216 57.755 58.100 -0.214 0.000 1.417 164 Y CB 0.524 38.890 38.460 -0.156 0.000 1.229 164 Y HN 0.315 nan 8.280 nan 0.000 0.532 165 Q N 1.915 121.706 119.800 -0.015 0.000 2.584 165 Q HA 0.498 4.853 4.340 0.025 0.000 0.235 165 Q C -0.599 175.195 176.000 -0.343 0.000 1.079 165 Q CA -0.328 55.379 55.803 -0.160 0.000 0.977 165 Q CB 0.978 29.587 28.738 -0.214 0.000 1.293 165 Q HN 0.644 nan 8.270 nan 0.000 0.553 166 S N -0.317 115.090 115.700 -0.489 0.000 2.565 166 S HA 0.273 4.758 4.470 0.025 0.000 0.274 166 S C -1.270 173.110 174.600 -0.367 0.000 1.144 166 S CA -1.068 56.804 58.200 -0.547 0.000 0.849 166 S CB 1.383 64.469 63.200 -0.191 0.000 1.103 166 S HN 0.708 nan 8.310 nan 0.000 0.455 167 Q N 1.367 121.039 119.800 -0.214 0.000 3.075 167 Q HA 0.324 4.679 4.340 0.025 0.000 0.318 167 Q C -2.085 173.913 176.000 -0.003 0.000 0.907 167 Q CA -1.985 53.771 55.803 -0.077 0.000 0.882 167 Q CB 1.478 30.201 28.738 -0.027 0.000 1.386 167 Q HN 0.561 nan 8.270 nan 0.000 0.408 168 P HA -0.223 nan 4.420 nan 0.000 0.215 168 P C 0.383 177.687 177.300 0.007 0.000 1.157 168 P CA 2.100 65.198 63.100 -0.002 0.000 0.874 168 P CB 0.150 31.841 31.700 -0.014 0.000 0.790 169 D N -0.176 120.225 120.400 0.001 0.000 2.587 169 D HA 0.042 4.697 4.640 0.025 0.000 0.233 169 D C 0.226 176.536 176.300 0.017 0.000 1.213 169 D CA -0.368 53.637 54.000 0.008 0.000 0.827 169 D CB -0.644 40.157 40.800 0.001 0.000 1.006 169 D HN 0.084 nan 8.370 nan 0.000 0.490 170 D N 0.229 120.648 120.400 0.030 0.000 2.343 170 D HA 0.067 4.722 4.640 0.025 0.000 0.255 170 D C 1.641 177.984 176.300 0.071 0.000 1.187 170 D CA 0.137 54.168 54.000 0.053 0.000 0.875 170 D CB 1.667 42.517 40.800 0.083 0.000 1.136 170 D HN 0.110 nan 8.370 nan 0.000 0.469 171 S N 3.185 118.924 115.700 0.066 0.000 2.390 171 S HA -0.250 4.235 4.470 0.025 0.000 0.234 171 S C 1.173 175.814 174.600 0.068 0.000 1.063 171 S CA 1.021 59.257 58.200 0.059 0.000 1.108 171 S CB -0.261 62.972 63.200 0.055 0.000 0.975 171 S HN 0.718 nan 8.310 nan 0.000 0.442 172 C N 2.591 121.961 119.300 0.117 0.000 2.651 172 C HA 0.219 4.694 4.460 0.025 0.000 0.410 172 C C 1.498 176.520 174.990 0.053 0.000 1.372 172 C CA -0.626 58.437 59.018 0.074 0.000 1.707 172 C CB -1.053 26.742 27.740 0.093 0.000 2.501 172 C HN 0.590 nan 8.230 nan 0.000 0.598 173 D N 3.076 123.493 120.400 0.028 0.000 2.116 173 D HA -0.167 4.488 4.640 0.025 0.000 0.193 173 D C 1.683 178.008 176.300 0.041 0.000 0.998 173 D CA 1.687 55.712 54.000 0.042 0.000 0.836 173 D CB -0.336 40.498 40.800 0.057 0.000 0.951 173 D HN 0.926 nan 8.370 nan 0.000 0.449 174 W N 0.586 121.792 121.300 -0.158 0.000 2.333 174 W HA -0.308 4.367 4.660 0.025 0.000 0.316 174 W C 1.645 178.082 176.519 -0.136 0.000 1.215 174 W CA 1.034 58.257 57.345 -0.202 0.000 1.278 174 W CB -0.531 28.730 29.460 -0.332 0.000 1.154 174 W HN 0.041 nan 8.180 nan 0.000 0.486 175 Y N 0.626 120.796 120.300 -0.216 0.000 2.384 175 Y HA -0.179 4.386 4.550 0.025 0.000 0.289 175 Y C 2.765 178.553 175.900 -0.187 0.000 1.152 175 Y CA 1.779 59.719 58.100 -0.267 0.000 1.258 175 Y CB -1.157 37.275 38.460 -0.046 0.000 0.979 175 Y HN 0.055 nan 8.280 nan 0.000 0.549 176 R N 0.064 120.566 120.500 0.003 0.000 2.074 176 R HA 0.012 4.367 4.340 0.025 0.000 0.218 176 R C 2.072 178.338 176.300 -0.056 0.000 1.137 176 R CA 0.669 56.788 56.100 0.032 0.000 0.998 176 R CB -0.482 29.838 30.300 0.034 0.000 0.895 176 R HN 0.323 nan 8.270 nan 0.000 0.442 177 L N 1.711 122.851 121.223 -0.138 0.000 2.131 177 L HA -0.131 4.224 4.340 0.025 0.000 0.210 177 L C 2.535 179.233 176.870 -0.287 0.000 1.092 177 L CA 1.477 56.230 54.840 -0.145 0.000 0.759 177 L CB -0.495 41.522 42.059 -0.071 0.000 0.903 177 L HN 0.266 nan 8.230 nan 0.000 0.435 178 R N -0.775 119.307 120.500 -0.697 0.000 2.355 178 R HA -0.154 4.201 4.340 0.025 0.000 0.219 178 R C 1.121 177.138 176.300 -0.471 0.000 1.107 178 R CA 1.219 56.792 56.100 -0.880 0.000 1.021 178 R CB -0.475 28.793 30.300 -1.721 0.000 0.852 178 R HN 0.497 nan 8.270 nan 0.000 0.475 179 H N -0.318 118.674 119.070 -0.130 0.000 2.755 179 H HA 0.297 4.868 4.556 0.025 0.000 0.273 179 H C -0.254 175.030 175.328 -0.073 0.000 1.055 179 H CA -0.246 55.759 56.048 -0.071 0.000 1.191 179 H CB 0.681 30.400 29.762 -0.072 0.000 1.536 179 H HN 0.175 nan 8.280 nan 0.000 0.529 180 E N 1.495 121.708 120.200 0.022 0.000 2.214 180 E HA 0.106 4.471 4.350 0.025 0.000 0.274 180 E C 0.143 176.744 176.600 0.002 0.000 0.977 180 E CA -0.547 55.856 56.400 0.006 0.000 0.827 180 E CB 2.074 31.779 29.700 0.008 0.000 1.130 180 E HN 0.293 nan 8.360 nan 0.000 0.394 181 E N 1.097 121.290 120.200 -0.012 0.000 2.608 181 E HA 0.101 4.466 4.350 0.025 0.000 0.259 181 E C -1.148 175.479 176.600 0.045 0.000 0.951 181 E CA 0.148 56.547 56.400 -0.001 0.000 0.945 181 E CB 0.328 30.020 29.700 -0.012 0.000 0.916 181 E HN 0.454 nan 8.360 nan 0.000 0.477 182 A N 6.544 129.417 122.820 0.088 0.000 2.679 182 A HA 0.325 4.660 4.320 0.025 0.000 0.288 182 A C -0.364 177.372 177.584 0.253 0.000 1.160 182 A CA -0.665 51.460 52.037 0.146 0.000 0.763 182 A CB 0.848 19.941 19.000 0.155 0.000 1.270 182 A HN 0.616 nan 8.150 nan 0.000 0.417 183 M N 1.674 121.399 119.600 0.209 0.000 2.504 183 M HA 0.180 4.675 4.480 0.025 0.000 0.370 183 M C 0.338 176.741 176.300 0.172 0.000 1.110 183 M CA 0.395 55.814 55.300 0.199 0.000 0.938 183 M CB -0.269 32.348 32.600 0.029 0.000 1.460 183 M HN 0.824 nan 8.290 nan 0.000 0.535 184 T N -3.851 110.849 114.554 0.242 0.000 2.883 184 T HA 0.551 4.916 4.350 0.025 0.000 0.296 184 T C -2.594 172.236 174.700 0.218 0.000 1.117 184 T CA -1.359 60.855 62.100 0.190 0.000 1.006 184 T CB 2.830 71.760 68.868 0.103 0.000 1.191 184 T HN -0.264 nan 8.240 nan 0.000 0.508 185 P HA -0.090 nan 4.420 nan 0.000 0.215 185 P C 0.879 178.232 177.300 0.088 0.000 1.157 185 P CA 1.255 64.434 63.100 0.132 0.000 0.874 185 P CB -0.039 31.723 31.700 0.104 0.000 0.790 186 D N -0.868 119.578 120.400 0.076 0.000 2.116 186 D HA -0.168 4.487 4.640 0.025 0.000 0.193 186 D C 2.029 178.367 176.300 0.064 0.000 0.998 186 D CA 1.776 55.810 54.000 0.057 0.000 0.836 186 D CB -1.012 39.818 40.800 0.049 0.000 0.951 186 D HN 0.049 nan 8.370 nan 0.000 0.449 187 A N 0.318 123.188 122.820 0.083 0.000 1.902 187 A HA -0.147 4.188 4.320 0.025 0.000 0.217 187 A C 2.503 180.139 177.584 0.086 0.000 1.181 187 A CA 1.359 53.450 52.037 0.089 0.000 0.623 187 A CB -0.741 18.326 19.000 0.112 0.000 0.818 187 A HN 0.165 nan 8.150 nan 0.000 0.443 188 V N -0.414 119.544 119.914 0.073 0.000 2.358 188 V HA -0.206 3.929 4.120 0.025 0.000 0.246 188 V C 2.568 178.664 176.094 0.003 0.000 1.047 188 V CA 1.862 64.168 62.300 0.009 0.000 1.035 188 V CB -0.643 31.133 31.823 -0.077 0.000 0.658 188 V HN 0.378 nan 8.190 nan 0.000 0.452 189 V N 0.361 120.288 119.914 0.022 0.000 2.343 189 V HA -0.274 3.861 4.120 0.025 0.000 0.247 189 V C 3.074 179.207 176.094 0.065 0.000 1.051 189 V CA 2.626 64.945 62.300 0.032 0.000 1.036 189 V CB -1.176 30.664 31.823 0.029 0.000 0.654 189 V HN 0.630 nan 8.190 nan 0.000 0.451 190 R N -0.426 120.116 120.500 0.069 0.000 2.096 190 R HA -0.102 4.253 4.340 0.025 0.000 0.235 190 R C 2.087 178.466 176.300 0.132 0.000 1.127 190 R CA 1.863 58.017 56.100 0.090 0.000 0.968 190 R CB -1.156 29.189 30.300 0.075 0.000 0.861 190 R HN 0.438 nan 8.270 nan 0.000 0.440 191 L N 0.242 121.545 121.223 0.134 0.000 2.046 191 L HA 0.073 4.428 4.340 0.025 0.000 0.208 191 L C 2.899 179.892 176.870 0.206 0.000 1.077 191 L CA 1.993 56.967 54.840 0.223 0.000 0.747 191 L CB -0.784 41.403 42.059 0.213 0.000 0.896 191 L HN 0.467 nan 8.230 nan 0.000 0.432 192 A N -1.076 121.763 122.820 0.032 0.000 1.873 192 A HA -0.218 4.117 4.320 0.025 0.000 0.215 192 A C 2.167 179.822 177.584 0.118 0.000 1.186 192 A CA 1.645 53.575 52.037 -0.179 0.000 0.616 192 A CB -0.595 18.007 19.000 -0.663 0.000 0.823 192 A HN 0.519 nan 8.150 nan 0.000 0.442 193 E N -0.232 120.125 120.200 0.262 0.000 2.070 193 E HA -0.202 4.163 4.350 0.025 0.000 0.197 193 E C 2.338 179.125 176.600 0.311 0.000 1.004 193 E CA 1.172 57.799 56.400 0.379 0.000 0.805 193 E CB -0.328 29.502 29.700 0.217 0.000 0.744 193 E HN 0.621 nan 8.360 nan 0.000 0.451 194 A N 1.421 124.384 122.820 0.240 0.000 1.858 194 A HA -0.159 4.176 4.320 0.025 0.000 0.216 194 A C 2.418 180.079 177.584 0.129 0.000 1.190 194 A CA 1.911 54.085 52.037 0.228 0.000 0.617 194 A CB -0.823 18.390 19.000 0.354 0.000 0.827 194 A HN 0.315 nan 8.150 nan 0.000 0.443 195 A N -1.561 121.278 122.820 0.031 0.000 1.933 195 A HA -0.127 4.208 4.320 0.025 0.000 0.218 195 A C 2.150 179.795 177.584 0.101 0.000 1.175 195 A CA 1.808 53.660 52.037 -0.307 0.000 0.628 195 A CB -0.816 17.899 19.000 -0.476 0.000 0.814 195 A HN 0.821 nan 8.150 nan 0.000 0.444 196 Y N 0.692 121.108 120.300 0.193 0.000 2.145 196 Y HA -0.193 4.372 4.550 0.025 0.000 0.286 196 Y C 2.261 178.181 175.900 0.033 0.000 1.145 196 Y CA 2.104 60.339 58.100 0.225 0.000 1.148 196 Y CB -0.513 38.209 38.460 0.438 0.000 0.981 196 Y HN 0.534 nan 8.280 nan 0.000 0.507 197 E N 0.082 120.152 120.200 -0.217 0.000 2.058 197 E HA -0.307 4.058 4.350 0.025 0.000 0.194 197 E C 2.169 178.517 176.600 -0.420 0.000 0.997 197 E CA 1.725 57.911 56.400 -0.357 0.000 0.801 197 E CB -0.188 29.436 29.700 -0.126 0.000 0.746 197 E HN 0.340 nan 8.360 nan 0.000 0.450 198 K N -0.336 119.789 120.400 -0.459 0.000 2.031 198 K HA -0.131 4.204 4.320 0.025 0.000 0.205 198 K C 1.278 177.339 176.600 -0.898 0.000 1.049 198 K CA 1.712 57.553 56.287 -0.743 0.000 0.939 198 K CB -0.205 31.659 32.500 -1.060 0.000 0.717 198 K HN 0.284 nan 8.250 nan 0.000 0.438 199 Y N -1.244 118.735 120.300 -0.535 0.000 2.481 199 Y HA 0.339 4.904 4.550 0.026 0.000 0.247 199 Y C 0.969 176.422 175.900 -0.746 0.000 1.151 199 Y CA -0.175 57.510 58.100 -0.692 0.000 1.238 199 Y CB 0.740 38.573 38.460 -1.045 0.000 1.179 199 Y HN 0.185 nan 8.280 nan 0.000 0.524 200 G N 0.995 109.496 108.800 -0.497 0.000 2.295 200 G HA2 -0.320 3.655 3.960 0.025 0.000 0.287 200 G HA3 -0.320 3.655 3.960 0.025 0.000 0.287 200 G C -0.240 174.610 174.900 -0.083 0.000 1.055 200 G CA -0.264 44.630 45.100 -0.344 0.000 0.922 200 G HN 0.174 nan 8.290 nan 0.000 0.503 201 F N -0.221 119.786 119.950 0.095 0.000 2.545 201 F HA 0.284 4.826 4.527 0.025 0.000 0.348 201 F C 1.587 177.274 175.800 -0.189 0.000 1.163 201 F CA -0.112 57.786 58.000 -0.169 0.000 1.331 201 F CB 0.492 39.151 39.000 -0.568 0.000 1.138 201 F HN 0.046 nan 8.300 nan 0.000 0.602 202 N N 0.126 118.785 118.700 -0.068 0.000 2.545 202 N HA 0.010 4.765 4.740 0.025 0.000 0.190 202 N C -0.447 174.883 175.510 -0.299 0.000 1.043 202 N CA 0.526 53.519 53.050 -0.095 0.000 0.879 202 N CB 0.153 38.632 38.487 -0.013 0.000 1.210 202 N HN 0.494 nan 8.380 nan 0.000 0.437 203 D N -0.177 119.975 120.400 -0.414 0.000 2.228 203 D HA 0.423 5.078 4.640 0.025 0.000 0.247 203 D C -0.612 175.173 176.300 -0.858 0.000 0.995 203 D CA -0.170 53.566 54.000 -0.440 0.000 0.903 203 D CB 1.564 42.249 40.800 -0.191 0.000 1.205 203 D HN -0.129 nan 8.370 nan 0.000 0.459 204 F N 0.017 119.810 119.950 -0.262 0.000 2.629 204 F HA 0.432 4.974 4.527 0.024 0.000 0.316 204 F C 0.240 175.849 175.800 -0.317 0.000 1.081 204 F CA -0.980 56.814 58.000 -0.343 0.000 0.954 204 F CB 2.263 41.045 39.000 -0.363 0.000 1.337 204 F HN -0.019 nan 8.300 nan 0.000 0.474 205 K N 1.828 122.145 120.400 -0.138 0.000 2.468 205 K HA 0.706 5.041 4.320 0.025 0.000 0.252 205 K C -2.325 174.142 176.600 -0.222 0.000 0.932 205 K CA -0.774 55.345 56.287 -0.281 0.000 0.794 205 K CB 2.275 34.457 32.500 -0.529 0.000 1.241 205 K HN 0.615 nan 8.250 nan 0.000 0.428 206 L N 3.588 124.677 121.223 -0.223 0.000 2.333 206 L HA 0.479 4.834 4.340 0.025 0.000 0.280 206 L C -0.994 175.740 176.870 -0.228 0.000 1.004 206 L CA -0.373 54.330 54.840 -0.228 0.000 0.820 206 L CB 1.390 43.317 42.059 -0.221 0.000 1.247 206 L HN 0.630 nan 8.230 nan 0.000 0.416 207 K N 3.512 123.721 120.400 -0.318 0.000 2.349 207 K HA 0.620 4.955 4.320 0.025 0.000 0.288 207 K C 0.169 176.770 176.600 0.001 0.000 1.058 207 K CA 0.366 56.513 56.287 -0.235 0.000 0.953 207 K CB 0.695 32.851 32.500 -0.573 0.000 0.997 207 K HN 0.821 nan 8.250 nan 0.000 0.477 208 G N 1.626 110.461 108.800 0.059 0.000 2.857 208 G HA2 0.478 4.453 3.960 0.025 0.000 0.217 208 G HA3 0.478 4.453 3.960 0.025 0.000 0.217 208 G C 0.314 175.303 174.900 0.149 0.000 1.357 208 G CA -0.604 44.616 45.100 0.200 0.000 1.033 208 G HN 1.089 nan 8.290 nan 0.000 0.571 209 G N -2.496 106.389 108.800 0.142 0.000 2.147 209 G HA2 -0.156 3.819 3.960 0.025 0.000 0.244 209 G HA3 -0.156 3.819 3.960 0.025 0.000 0.244 209 G C 0.606 175.604 174.900 0.163 0.000 1.005 209 G CA 0.770 45.941 45.100 0.118 0.000 0.713 209 G HN 1.119 nan 8.290 nan 0.000 0.515 210 V N -0.774 119.231 119.914 0.151 0.000 2.854 210 V HA 0.441 4.576 4.120 0.025 0.000 0.236 210 V C 1.582 177.673 176.094 -0.004 0.000 1.157 210 V CA 1.268 63.613 62.300 0.074 0.000 1.187 210 V CB 0.018 31.867 31.823 0.044 0.000 0.949 210 V HN 0.315 nan 8.190 nan 0.000 0.488 211 L N -0.229 120.947 121.223 -0.079 0.000 2.347 211 L HA 0.764 5.119 4.340 0.025 0.000 0.268 211 L C 0.438 177.325 176.870 0.028 0.000 1.019 211 L CA -0.797 53.986 54.840 -0.096 0.000 0.806 211 L CB 0.924 42.818 42.059 -0.276 0.000 1.339 211 L HN 0.193 nan 8.230 nan 0.000 0.463 212 A N 0.143 122.965 122.820 0.003 0.000 2.540 212 A HA 0.256 4.591 4.320 0.025 0.000 0.239 212 A C 1.290 178.890 177.584 0.028 0.000 1.061 212 A CA 0.473 52.519 52.037 0.016 0.000 0.758 212 A CB -0.010 18.970 19.000 -0.034 0.000 0.991 212 A HN 0.955 nan 8.150 nan 0.000 0.502 213 G N 1.028 109.830 108.800 0.003 0.000 2.505 213 G HA2 -0.161 3.813 3.960 0.025 0.000 0.220 213 G HA3 -0.161 3.813 3.960 0.025 0.000 0.220 213 G C 1.369 176.137 174.900 -0.220 0.000 1.145 213 G CA 1.851 46.856 45.100 -0.158 0.000 0.761 213 G HN 1.168 nan 8.290 nan 0.000 0.571 214 E N 0.553 120.607 120.200 -0.245 0.000 2.160 214 E HA -0.155 4.210 4.350 0.025 0.000 0.195 214 E C 2.129 178.666 176.600 -0.105 0.000 0.991 214 E CA 1.835 58.108 56.400 -0.213 0.000 0.810 214 E CB -0.572 29.000 29.700 -0.213 0.000 0.742 214 E HN 0.785 nan 8.360 nan 0.000 0.466 215 E N -0.032 120.135 120.200 -0.054 0.000 2.051 215 E HA -0.158 4.207 4.350 0.025 0.000 0.189 215 E C 2.136 178.780 176.600 0.073 0.000 0.979 215 E CA 0.946 57.341 56.400 -0.009 0.000 0.803 215 E CB -0.073 29.605 29.700 -0.037 0.000 0.761 215 E HN 0.667 nan 8.360 nan 0.000 0.451 216 E N 0.376 120.652 120.200 0.126 0.000 2.267 216 E HA -0.190 4.175 4.350 0.025 0.000 0.197 216 E C 1.961 178.727 176.600 0.276 0.000 0.998 216 E CA 0.666 57.249 56.400 0.304 0.000 0.830 216 E CB -0.114 29.831 29.700 0.409 0.000 0.751 216 E HN 0.375 nan 8.360 nan 0.000 0.491 217 A N 1.620 124.553 122.820 0.188 0.000 1.972 217 A HA -0.198 4.137 4.320 0.025 0.000 0.219 217 A C 1.958 179.671 177.584 0.214 0.000 1.169 217 A CA 1.099 53.257 52.037 0.202 0.000 0.635 217 A CB -0.141 18.959 19.000 0.166 0.000 0.810 217 A HN 0.036 nan 8.150 nan 0.000 0.446 218 E N 0.289 120.595 120.200 0.177 0.000 2.150 218 E HA -0.086 4.278 4.350 0.025 0.000 0.193 218 E C 2.258 178.942 176.600 0.141 0.000 0.985 218 E CA 1.216 57.712 56.400 0.160 0.000 0.814 218 E CB -0.485 29.284 29.700 0.115 0.000 0.752 218 E HN 0.554 nan 8.360 nan 0.000 0.466 219 S N 0.751 116.553 115.700 0.169 0.000 2.382 219 S HA -0.081 4.404 4.470 0.025 0.000 0.228 219 S C 1.887 176.531 174.600 0.074 0.000 1.027 219 S CA 0.537 58.819 58.200 0.136 0.000 0.991 219 S CB -0.010 63.306 63.200 0.193 0.000 0.823 219 S HN 0.178 nan 8.310 nan 0.000 0.469 220 I N 1.216 121.841 120.570 0.091 0.000 2.315 220 I HA -0.067 4.118 4.170 0.025 0.000 0.248 220 I C 2.245 178.386 176.117 0.041 0.000 1.117 220 I CA 0.903 62.235 61.300 0.052 0.000 1.404 220 I CB -1.454 36.591 38.000 0.075 0.000 1.071 220 I HN 0.152 nan 8.210 nan 0.000 0.419 221 V N 1.486 121.437 119.914 0.060 0.000 2.295 221 V HA -0.249 3.886 4.120 0.025 0.000 0.246 221 V C 2.861 178.971 176.094 0.026 0.000 1.049 221 V CA 1.851 64.168 62.300 0.029 0.000 1.024 221 V CB -1.166 30.689 31.823 0.054 0.000 0.648 221 V HN 0.440 nan 8.190 nan 0.000 0.447 222 A N -0.395 122.450 122.820 0.041 0.000 1.908 222 A HA -0.206 4.129 4.320 0.025 0.000 0.218 222 A C 2.170 179.769 177.584 0.024 0.000 1.181 222 A CA 2.087 54.141 52.037 0.028 0.000 0.627 222 A CB -0.596 18.428 19.000 0.039 0.000 0.818 222 A HN 0.424 nan 8.150 nan 0.000 0.445 223 L N -0.346 120.894 121.223 0.029 0.000 2.017 223 L HA -0.061 4.294 4.340 0.025 0.000 0.208 223 L C 2.799 179.736 176.870 0.111 0.000 1.073 223 L CA 2.114 56.983 54.840 0.048 0.000 0.745 223 L CB -0.816 41.220 42.059 -0.039 0.000 0.894 223 L HN 0.360 nan 8.230 nan 0.000 0.432 224 A N -1.561 121.296 122.820 0.061 0.000 1.972 224 A HA -0.266 4.069 4.320 0.025 0.000 0.219 224 A C 2.249 179.861 177.584 0.047 0.000 1.169 224 A CA 1.785 53.861 52.037 0.065 0.000 0.635 224 A CB -0.523 18.491 19.000 0.023 0.000 0.810 224 A HN 0.598 nan 8.150 nan 0.000 0.446 225 Q N -1.244 118.565 119.800 0.013 0.000 2.079 225 Q HA -0.175 4.179 4.340 0.025 0.000 0.200 225 Q C 2.365 178.325 176.000 -0.067 0.000 0.974 225 Q CA 1.701 57.491 55.803 -0.021 0.000 0.840 225 Q CB -0.080 28.643 28.738 -0.024 0.000 0.898 225 Q HN 0.553 nan 8.270 nan 0.000 0.430 226 R N -0.251 120.192 120.500 -0.094 0.000 2.075 226 R HA -0.063 4.292 4.340 0.025 0.000 0.232 226 R C -0.222 175.767 176.300 -0.519 0.000 1.126 226 R CA 1.269 57.178 56.100 -0.319 0.000 0.963 226 R CB 0.071 30.152 30.300 -0.365 0.000 0.858 226 R HN 0.089 nan 8.270 nan 0.000 0.435 227 F N 1.454 121.358 119.950 -0.076 0.000 2.449 227 F HA 0.391 4.933 4.527 0.025 0.000 0.329 227 F C -1.592 174.199 175.800 -0.015 0.000 1.245 227 F CA -2.401 55.572 58.000 -0.045 0.000 1.193 227 F CB 1.754 40.763 39.000 0.016 0.000 1.425 227 F HN 0.043 nan 8.300 nan 0.000 0.544 228 P HA -0.202 nan 4.420 nan 0.000 0.224 228 P C 0.392 177.732 177.300 0.066 0.000 1.142 228 P CA 1.469 64.601 63.100 0.053 0.000 0.778 228 P CB 0.334 32.039 31.700 0.009 0.000 0.764 229 Q N -1.222 118.634 119.800 0.094 0.000 2.159 229 Q HA 0.377 4.732 4.340 0.025 0.000 0.217 229 Q C 0.415 176.468 176.000 0.089 0.000 0.818 229 Q CA -0.447 55.402 55.803 0.077 0.000 1.008 229 Q CB 0.898 29.672 28.738 0.060 0.000 1.148 229 Q HN 0.130 nan 8.270 nan 0.000 0.491 230 A N 1.103 124.000 122.820 0.128 0.000 2.304 230 A HA 0.500 4.834 4.320 0.025 0.000 0.301 230 A C -0.327 177.296 177.584 0.065 0.000 1.132 230 A CA -0.414 51.684 52.037 0.100 0.000 0.819 230 A CB 0.570 19.683 19.000 0.189 0.000 1.094 230 A HN 0.211 nan 8.150 nan 0.000 0.492 231 R N 0.690 121.207 120.500 0.028 0.000 2.265 231 R HA 0.565 4.920 4.340 0.025 0.000 0.314 231 R C -0.933 175.361 176.300 -0.009 0.000 1.053 231 R CA 0.237 56.358 56.100 0.034 0.000 0.931 231 R CB 0.562 30.904 30.300 0.070 0.000 1.024 231 R HN 0.671 nan 8.270 nan 0.000 0.457 232 I N 0.548 121.082 120.570 -0.060 0.000 2.865 232 I HA 0.392 4.577 4.170 0.025 0.000 0.302 232 I C -0.125 175.791 176.117 -0.335 0.000 1.140 232 I CA -0.726 60.492 61.300 -0.138 0.000 1.021 232 I CB 2.598 40.568 38.000 -0.051 0.000 1.233 232 I HN 0.469 nan 8.210 nan 0.000 0.427 233 T N 4.044 118.348 114.554 -0.417 0.000 2.864 233 T HA 0.689 5.054 4.350 0.025 0.000 0.299 233 T C -2.004 172.526 174.700 -0.282 0.000 1.166 233 T CA -0.421 61.365 62.100 -0.523 0.000 1.007 233 T CB 1.798 70.022 68.868 -1.074 0.000 1.219 233 T HN 0.380 nan 8.240 nan 0.000 0.506 234 L N 3.092 124.205 121.223 -0.184 0.000 2.362 234 L HA 0.751 5.106 4.340 0.025 0.000 0.275 234 L C -1.407 175.373 176.870 -0.150 0.000 0.998 234 L CA -0.383 54.405 54.840 -0.088 0.000 0.820 234 L CB 1.864 43.977 42.059 0.089 0.000 1.270 234 L HN 0.635 nan 8.230 nan 0.000 0.415 235 D N 6.362 126.664 120.400 -0.163 0.000 2.464 235 D HA 0.458 5.113 4.640 0.025 0.000 0.243 235 D C -2.218 173.949 176.300 -0.222 0.000 1.104 235 D CA -1.909 51.974 54.000 -0.195 0.000 0.883 235 D CB 1.976 42.702 40.800 -0.123 0.000 1.050 235 D HN 0.388 nan 8.370 nan 0.000 0.524 236 P HA 0.131 nan 4.420 nan 0.000 0.262 236 P C -0.667 176.437 177.300 -0.326 0.000 1.304 236 P CA -0.049 62.743 63.100 -0.514 0.000 0.859 236 P CB -0.145 30.724 31.700 -1.385 0.000 1.310 237 N N 0.225 118.794 118.700 -0.220 0.000 2.727 237 N HA -0.177 4.578 4.740 0.025 0.000 0.249 237 N C 0.913 176.350 175.510 -0.121 0.000 1.048 237 N CA 0.828 53.820 53.050 -0.097 0.000 0.714 237 N CB -1.769 36.735 38.487 0.029 0.000 0.959 237 N HN 0.343 nan 8.380 nan 0.000 0.544 238 G N -1.737 106.933 108.800 -0.218 0.000 2.166 238 G HA2 -0.305 3.670 3.960 0.025 0.000 0.260 238 G HA3 -0.305 3.670 3.960 0.025 0.000 0.260 238 G C 1.163 175.984 174.900 -0.131 0.000 0.986 238 G CA 0.836 45.836 45.100 -0.167 0.000 0.683 238 G HN 0.951 nan 8.290 nan 0.000 0.527 239 A N -0.692 122.014 122.820 -0.190 0.000 1.930 239 A HA 0.261 4.596 4.320 0.025 0.000 0.217 239 A C 1.334 178.970 177.584 0.087 0.000 1.175 239 A CA 1.260 53.255 52.037 -0.070 0.000 0.627 239 A CB -0.269 18.700 19.000 -0.052 0.000 0.815 239 A HN 0.622 nan 8.150 nan 0.000 0.443 240 W N 1.095 122.391 121.300 -0.007 0.000 2.137 240 W HA 0.423 5.097 4.660 0.023 0.000 0.344 240 W C 0.969 177.488 176.519 0.001 0.000 1.286 240 W CA -0.675 56.669 57.345 -0.001 0.000 1.240 240 W CB -0.270 29.192 29.460 0.004 0.000 1.141 240 W HN 0.348 nan 8.180 nan 0.000 0.579 241 S N 1.248 117.098 115.700 0.249 0.000 2.614 241 S HA 0.143 4.628 4.470 0.025 0.000 0.265 241 S C 0.869 175.574 174.600 0.175 0.000 1.303 241 S CA -0.652 57.640 58.200 0.153 0.000 1.000 241 S CB 1.043 64.302 63.200 0.098 0.000 0.935 241 S HN 0.430 nan 8.310 nan 0.000 0.551 242 L N 2.003 123.310 121.223 0.141 0.000 2.042 242 L HA -0.131 4.224 4.340 0.025 0.000 0.210 242 L C 1.945 178.915 176.870 0.167 0.000 1.076 242 L CA 1.982 56.922 54.840 0.165 0.000 0.749 242 L CB -1.573 40.551 42.059 0.109 0.000 0.893 242 L HN 0.875 nan 8.230 nan 0.000 0.432 243 N N -0.616 118.146 118.700 0.103 0.000 2.058 243 N HA -0.234 4.521 4.740 0.025 0.000 0.191 243 N C 1.612 177.156 175.510 0.057 0.000 1.037 243 N CA 1.470 54.560 53.050 0.068 0.000 0.848 243 N CB -0.181 38.327 38.487 0.036 0.000 1.021 243 N HN 0.657 nan 8.380 nan 0.000 0.422 244 E N 0.995 121.219 120.200 0.040 0.000 2.204 244 E HA -0.073 4.292 4.350 0.025 0.000 0.194 244 E C 1.849 178.422 176.600 -0.045 0.000 0.989 244 E CA 0.875 57.246 56.400 -0.049 0.000 0.824 244 E CB -0.069 29.564 29.700 -0.113 0.000 0.756 244 E HN 0.310 nan 8.360 nan 0.000 0.477 245 A N 1.961 124.885 122.820 0.173 0.000 1.898 245 A HA -0.056 4.279 4.320 0.025 0.000 0.216 245 A C 2.256 180.125 177.584 0.476 0.000 1.181 245 A CA 1.012 53.297 52.037 0.414 0.000 0.620 245 A CB -0.563 18.741 19.000 0.507 0.000 0.819 245 A HN 0.248 nan 8.150 nan 0.000 0.442 246 I N -0.434 120.343 120.570 0.345 0.000 2.226 246 I HA -0.270 3.915 4.170 0.025 0.000 0.245 246 I C 2.555 178.717 176.117 0.075 0.000 1.100 246 I CA 1.853 63.241 61.300 0.147 0.000 1.374 246 I CB -0.228 37.802 38.000 0.051 0.000 1.057 246 I HN 0.406 nan 8.210 nan 0.000 0.413 247 K N 1.563 121.990 120.400 0.045 0.000 2.026 247 K HA -0.173 4.162 4.320 0.025 0.000 0.208 247 K C 2.111 178.721 176.600 0.016 0.000 1.048 247 K CA 1.520 57.807 56.287 -0.000 0.000 0.929 247 K CB -0.045 32.422 32.500 -0.056 0.000 0.713 247 K HN 0.242 nan 8.250 nan 0.000 0.439 248 I N 0.485 121.039 120.570 -0.027 0.000 2.202 248 I HA -0.156 4.029 4.170 0.025 0.000 0.242 248 I C 2.507 178.724 176.117 0.166 0.000 1.091 248 I CA 1.303 62.591 61.300 -0.021 0.000 1.368 248 I CB -0.674 37.115 38.000 -0.352 0.000 1.058 248 I HN 0.392 nan 8.210 nan 0.000 0.410 249 G N 1.030 109.983 108.800 0.254 0.000 2.440 249 G HA2 -0.247 3.728 3.960 0.025 0.000 0.218 249 G HA3 -0.247 3.728 3.960 0.025 0.000 0.218 249 G C 1.750 176.720 174.900 0.116 0.000 1.154 249 G CA 0.686 45.950 45.100 0.273 0.000 0.767 249 G HN 0.319 nan 8.290 nan 0.000 0.552 250 K N -0.828 119.613 120.400 0.069 0.000 2.057 250 K HA -0.073 4.262 4.320 0.025 0.000 0.206 250 K C 2.175 178.819 176.600 0.073 0.000 1.050 250 K CA 1.129 57.438 56.287 0.036 0.000 0.935 250 K CB -0.326 32.186 32.500 0.019 0.000 0.715 250 K HN 0.469 nan 8.250 nan 0.000 0.439 251 Y N 1.304 121.600 120.300 -0.007 0.000 2.181 251 Y HA -0.142 4.423 4.550 0.024 0.000 0.288 251 Y C 1.472 177.376 175.900 0.007 0.000 1.146 251 Y CA 1.302 59.397 58.100 -0.008 0.000 1.164 251 Y CB 0.095 38.541 38.460 -0.023 0.000 0.982 251 Y HN -0.071 nan 8.280 nan 0.000 0.515 252 L N 0.839 122.054 121.223 -0.013 0.000 2.629 252 L HA 0.043 4.398 4.340 0.025 0.000 0.230 252 L C 1.905 178.752 176.870 -0.040 0.000 1.151 252 L CA 0.028 54.822 54.840 -0.076 0.000 0.924 252 L CB -0.208 41.897 42.059 0.076 0.000 1.137 252 L HN 0.084 nan 8.230 nan 0.000 0.457 253 K N 1.748 122.128 120.400 -0.034 0.000 2.107 253 K HA -0.183 4.152 4.320 0.025 0.000 0.211 253 K C 1.791 178.377 176.600 -0.024 0.000 1.049 253 K CA 1.897 58.175 56.287 -0.016 0.000 0.927 253 K CB -0.548 31.938 32.500 -0.024 0.000 0.714 253 K HN 0.270 nan 8.250 nan 0.000 0.452 254 G N -1.780 106.986 108.800 -0.056 0.000 2.985 254 G HA2 -0.017 3.958 3.960 0.025 0.000 0.209 254 G HA3 -0.017 3.958 3.960 0.025 0.000 0.209 254 G C 1.009 175.887 174.900 -0.035 0.000 1.165 254 G CA 0.435 45.509 45.100 -0.043 0.000 0.776 254 G HN 0.325 nan 8.290 nan 0.000 0.541 255 S N -0.422 115.253 115.700 -0.041 0.000 2.506 255 S HA 0.320 4.805 4.470 0.025 0.000 0.219 255 S C 0.639 175.231 174.600 -0.013 0.000 1.031 255 S CA -0.365 57.820 58.200 -0.026 0.000 0.911 255 S CB 0.343 63.519 63.200 -0.039 0.000 0.812 255 S HN 0.133 nan 8.310 nan 0.000 0.497 256 L N 1.640 122.859 121.223 -0.007 0.000 2.292 256 L HA 0.463 4.818 4.340 0.025 0.000 0.284 256 L C 1.199 178.068 176.870 -0.001 0.000 1.065 256 L CA -0.562 54.264 54.840 -0.023 0.000 0.806 256 L CB 1.239 43.304 42.059 0.010 0.000 1.175 256 L HN 0.166 nan 8.230 nan 0.000 0.431 257 A N 4.119 126.920 122.820 -0.031 0.000 1.970 257 A HA 0.056 4.391 4.320 0.025 0.000 0.216 257 A C 0.223 177.940 177.584 0.222 0.000 1.170 257 A CA 1.102 53.195 52.037 0.094 0.000 0.645 257 A CB 0.004 19.094 19.000 0.151 0.000 0.816 257 A HN 0.739 nan 8.150 nan 0.000 0.447 258 Y N -5.141 115.182 120.300 0.037 0.000 2.713 258 Y HA 0.666 5.231 4.550 0.025 0.000 0.335 258 Y C -0.734 175.207 175.900 0.069 0.000 1.222 258 Y CA -1.583 56.550 58.100 0.056 0.000 1.061 258 Y CB 0.645 39.119 38.460 0.024 0.000 1.314 258 Y HN 0.193 nan 8.280 nan 0.000 0.453 259 A N 1.356 124.321 122.820 0.242 0.000 2.285 259 A HA 0.517 4.851 4.320 0.025 0.000 0.310 259 A C -0.972 176.667 177.584 0.091 0.000 1.266 259 A CA -0.623 51.481 52.037 0.111 0.000 0.832 259 A CB 0.677 19.805 19.000 0.214 0.000 1.163 259 A HN 0.720 nan 8.150 nan 0.000 0.499 260 E N 3.007 123.218 120.200 0.019 0.000 2.152 260 E HA 0.190 4.555 4.350 0.025 0.000 0.285 260 E C -0.697 175.832 176.600 -0.118 0.000 1.043 260 E CA -0.411 56.005 56.400 0.027 0.000 0.839 260 E CB 0.256 29.983 29.700 0.046 0.000 1.069 260 E HN 0.650 nan 8.360 nan 0.000 0.399 261 D N 5.326 125.656 120.400 -0.116 0.000 2.755 261 D HA -0.163 4.492 4.640 0.025 0.000 0.227 261 D C -1.707 174.397 176.300 -0.327 0.000 1.211 261 D CA 0.310 54.203 54.000 -0.179 0.000 0.663 261 D CB -0.283 40.447 40.800 -0.115 0.000 0.983 261 D HN 0.525 nan 8.370 nan 0.000 0.407 262 P HA -0.100 nan 4.420 nan 0.000 0.223 262 P C 0.771 177.862 177.300 -0.349 0.000 1.151 262 P CA 0.977 63.748 63.100 -0.548 0.000 0.787 262 P CB 0.143 31.370 31.700 -0.787 0.000 0.788 263 C N -4.262 114.875 119.300 -0.272 0.000 3.320 263 C HA 0.914 5.389 4.460 0.025 0.000 0.335 263 C C 0.199 175.147 174.990 -0.069 0.000 1.430 263 C CA -0.287 58.674 59.018 -0.095 0.000 1.271 263 C CB 1.494 29.244 27.740 0.015 0.000 1.609 263 C HN 0.338 nan 8.230 nan 0.000 0.457 264 G N -0.492 108.301 108.800 -0.011 0.000 2.976 264 G HA2 0.845 4.819 3.960 0.025 0.000 0.276 264 G HA3 0.845 4.819 3.960 0.025 0.000 0.276 264 G C -0.354 174.572 174.900 0.043 0.000 1.207 264 G CA -0.070 45.034 45.100 0.005 0.000 0.803 264 G HN 1.958 nan 8.290 nan 0.000 0.572 265 A N -0.149 122.697 122.820 0.044 0.000 2.531 265 A HA 0.543 4.878 4.320 0.025 0.000 0.236 265 A C 0.331 177.958 177.584 0.072 0.000 1.062 265 A CA 1.291 53.368 52.037 0.068 0.000 0.760 265 A CB -0.456 18.568 19.000 0.041 0.000 0.995 265 A HN 1.227 nan 8.150 nan 0.000 0.501 266 E N 0.648 120.918 120.200 0.116 0.000 2.393 266 E HA 0.335 4.700 4.350 0.025 0.000 0.282 266 E C -0.689 176.015 176.600 0.174 0.000 1.096 266 E CA -0.732 55.733 56.400 0.109 0.000 0.866 266 E CB 0.086 29.847 29.700 0.102 0.000 1.232 266 E HN 0.621 nan 8.360 nan 0.000 0.431 267 Q N 0.216 120.080 119.800 0.106 0.000 2.461 267 Q HA -0.309 4.046 4.340 0.025 0.000 0.264 267 Q C 0.826 176.774 176.000 -0.087 0.000 1.085 267 Q CA 1.299 57.156 55.803 0.090 0.000 1.006 267 Q CB -1.953 26.929 28.738 0.240 0.000 1.437 267 Q HN 1.499 nan 8.270 nan 0.000 0.514 268 G N -1.527 107.196 108.800 -0.129 0.000 2.176 268 G HA2 -0.313 3.662 3.960 0.025 0.000 0.253 268 G HA3 -0.313 3.662 3.960 0.025 0.000 0.253 268 G C -0.134 174.524 174.900 -0.404 0.000 0.979 268 G CA 0.205 45.127 45.100 -0.297 0.000 0.641 268 G HN 0.296 nan 8.290 nan 0.000 0.530 269 F N 2.182 122.131 119.950 -0.000 0.000 2.397 269 F HA 0.653 5.191 4.527 0.019 0.000 0.331 269 F C 1.204 177.003 175.800 -0.002 0.000 1.090 269 F CA -0.297 57.704 58.000 0.001 0.000 1.065 269 F CB 1.615 40.623 39.000 0.014 0.000 1.184 269 F HN 0.251 nan 8.300 nan 0.000 0.499 270 S N 0.900 116.705 115.700 0.176 0.000 2.624 270 S HA 0.328 4.813 4.470 0.025 0.000 0.263 270 S C 1.341 176.003 174.600 0.105 0.000 1.287 270 S CA -0.273 57.983 58.200 0.093 0.000 0.990 270 S CB 1.127 64.357 63.200 0.049 0.000 0.950 270 S HN 0.868 nan 8.310 nan 0.000 0.561 271 G N 0.608 109.448 108.800 0.066 0.000 2.432 271 G HA2 -0.158 3.817 3.960 0.025 0.000 0.219 271 G HA3 -0.158 3.817 3.960 0.025 0.000 0.219 271 G C 1.540 176.477 174.900 0.063 0.000 1.135 271 G CA 0.359 45.491 45.100 0.054 0.000 0.767 271 G HN 0.784 nan 8.290 nan 0.000 0.550 272 R N 0.195 120.740 120.500 0.075 0.000 2.090 272 R HA 0.046 4.401 4.340 0.025 0.000 0.228 272 R C 2.505 178.857 176.300 0.088 0.000 1.110 272 R CA 1.257 57.409 56.100 0.087 0.000 0.973 272 R CB -0.168 30.197 30.300 0.108 0.000 0.869 272 R HN 0.446 nan 8.270 nan 0.000 0.440 273 E N 0.077 120.334 120.200 0.096 0.000 2.072 273 E HA -0.126 4.239 4.350 0.025 0.000 0.190 273 E C 2.005 178.621 176.600 0.026 0.000 0.982 273 E CA 1.190 57.639 56.400 0.083 0.000 0.803 273 E CB 0.062 29.864 29.700 0.171 0.000 0.755 273 E HN 0.067 nan 8.360 nan 0.000 0.453 274 V N 1.231 121.175 119.914 0.049 0.000 2.307 274 V HA -0.255 3.880 4.120 0.025 0.000 0.245 274 V C 2.283 178.424 176.094 0.079 0.000 1.045 274 V CA 1.625 63.942 62.300 0.028 0.000 1.024 274 V CB -0.332 31.530 31.823 0.065 0.000 0.651 274 V HN 0.306 nan 8.190 nan 0.000 0.449 275 M N -0.502 119.150 119.600 0.087 0.000 2.296 275 M HA -0.107 4.388 4.480 0.025 0.000 0.265 275 M C 2.254 178.661 176.300 0.180 0.000 1.064 275 M CA 1.667 57.044 55.300 0.128 0.000 1.109 275 M CB -0.407 32.232 32.600 0.065 0.000 1.396 275 M HN 0.426 nan 8.290 nan 0.000 0.430 276 A N 0.284 123.172 122.820 0.114 0.000 1.898 276 A HA -0.170 4.165 4.320 0.025 0.000 0.216 276 A C 1.884 179.518 177.584 0.082 0.000 1.181 276 A CA 1.592 53.687 52.037 0.096 0.000 0.620 276 A CB -0.555 18.484 19.000 0.065 0.000 0.819 276 A HN 0.502 nan 8.150 nan 0.000 0.442 277 E N -1.313 118.923 120.200 0.059 0.000 2.077 277 E HA -0.169 4.196 4.350 0.025 0.000 0.193 277 E C 1.766 178.409 176.600 0.071 0.000 0.989 277 E CA 1.311 57.726 56.400 0.025 0.000 0.800 277 E CB -0.287 29.391 29.700 -0.037 0.000 0.746 277 E HN 0.724 nan 8.360 nan 0.000 0.452 278 F N 1.977 121.931 119.950 0.008 0.000 2.134 278 F HA -0.187 4.352 4.527 0.020 0.000 0.299 278 F C 2.398 178.223 175.800 0.041 0.000 1.097 278 F CA 1.639 59.660 58.000 0.035 0.000 1.264 278 F CB -0.058 38.979 39.000 0.062 0.000 1.001 278 F HN -0.216 nan 8.300 nan 0.000 0.479 279 R N 0.406 121.016 120.500 0.183 0.000 2.073 279 R HA -0.196 4.158 4.340 0.025 0.000 0.234 279 R C 2.623 178.886 176.300 -0.062 0.000 1.134 279 R CA 1.828 57.973 56.100 0.076 0.000 0.952 279 R CB -0.458 29.943 30.300 0.169 0.000 0.850 279 R HN 0.337 nan 8.270 nan 0.000 0.433 280 R N -0.315 120.164 120.500 -0.035 0.000 2.115 280 R HA -0.023 4.332 4.340 0.025 0.000 0.226 280 R C 1.896 178.142 176.300 -0.089 0.000 1.100 280 R CA 1.237 57.309 56.100 -0.046 0.000 0.980 280 R CB -0.117 30.170 30.300 -0.022 0.000 0.875 280 R HN 0.318 nan 8.270 nan 0.000 0.445 281 A N -0.169 122.570 122.820 -0.136 0.000 2.016 281 A HA -0.077 4.258 4.320 0.025 0.000 0.217 281 A C 1.995 179.458 177.584 -0.202 0.000 1.162 281 A CA 1.574 53.522 52.037 -0.148 0.000 0.662 281 A CB -0.296 18.624 19.000 -0.134 0.000 0.812 281 A HN 0.572 nan 8.150 nan 0.000 0.450 282 T N -5.571 108.783 114.554 -0.334 0.000 3.023 282 T HA 0.406 4.771 4.350 0.025 0.000 0.249 282 T C 1.513 176.105 174.700 -0.181 0.000 1.050 282 T CA 1.178 63.086 62.100 -0.320 0.000 1.088 282 T CB 0.145 68.653 68.868 -0.600 0.000 0.946 282 T HN 1.615 nan 8.240 nan 0.000 0.480 283 G N 1.404 110.116 108.800 -0.147 0.000 2.159 283 G HA2 -0.192 3.783 3.960 0.025 0.000 0.256 283 G HA3 -0.192 3.783 3.960 0.025 0.000 0.256 283 G C -0.111 174.776 174.900 -0.022 0.000 0.977 283 G CA 0.189 45.252 45.100 -0.062 0.000 0.652 283 G HN 0.634 nan 8.290 nan 0.000 0.531 284 L N 1.182 122.388 121.223 -0.029 0.000 2.312 284 L HA 0.469 4.824 4.340 0.025 0.000 0.281 284 L C -1.753 175.212 176.870 0.159 0.000 1.070 284 L CA -2.212 52.678 54.840 0.082 0.000 0.805 284 L CB 1.354 43.502 42.059 0.148 0.000 1.174 284 L HN -0.112 nan 8.230 nan 0.000 0.434 285 P HA 0.140 nan 4.420 nan 0.000 0.272 285 P C -0.876 176.571 177.300 0.244 0.000 1.223 285 P CA -0.320 62.883 63.100 0.171 0.000 0.784 285 P CB 0.792 32.580 31.700 0.147 0.000 0.923 286 T N -1.296 113.373 114.554 0.193 0.000 2.908 286 T HA 0.847 5.212 4.350 0.025 0.000 0.290 286 T C -0.783 173.978 174.700 0.102 0.000 1.034 286 T CA -0.885 61.329 62.100 0.190 0.000 1.010 286 T CB 1.820 70.794 68.868 0.177 0.000 1.068 286 T HN 0.392 nan 8.240 nan 0.000 0.481 287 A N 1.042 123.927 122.820 0.109 0.000 2.469 287 A HA 0.953 5.288 4.320 0.025 0.000 0.299 287 A C -0.194 177.409 177.584 0.032 0.000 1.098 287 A CA -0.908 51.142 52.037 0.021 0.000 0.737 287 A CB 2.006 21.003 19.000 -0.006 0.000 1.312 287 A HN 1.161 nan 8.150 nan 0.000 0.414 288 T N 0.053 114.617 114.554 0.016 0.000 2.885 288 T HA 0.480 4.845 4.350 0.025 0.000 0.322 288 T C -1.207 173.534 174.700 0.069 0.000 1.387 288 T CA -0.101 62.020 62.100 0.035 0.000 1.041 288 T CB 0.938 69.826 68.868 0.034 0.000 1.287 288 T HN 1.033 nan 8.240 nan 0.000 0.491 289 N N 2.989 121.731 118.700 0.070 0.000 2.301 289 N HA 0.183 4.938 4.740 0.025 0.000 0.247 289 N C 0.308 175.788 175.510 -0.050 0.000 1.347 289 N CA -0.311 52.793 53.050 0.090 0.000 0.844 289 N CB 0.531 39.055 38.487 0.062 0.000 1.332 289 N HN 0.526 nan 8.380 nan 0.000 0.494 290 M N 0.013 119.594 119.600 -0.032 0.000 2.195 290 M HA 0.311 4.806 4.480 0.025 0.000 0.243 290 M C 1.569 177.838 176.300 -0.053 0.000 1.313 290 M CA 0.318 55.572 55.300 -0.077 0.000 1.077 290 M CB 0.519 33.088 32.600 -0.052 0.000 1.664 290 M HN 0.116 nan 8.290 nan 0.000 0.584 291 I N -2.098 118.470 120.570 -0.004 0.000 3.968 291 I HA 0.500 4.685 4.170 0.025 0.000 0.328 291 I C 0.543 176.695 176.117 0.058 0.000 1.290 291 I CA -0.148 61.165 61.300 0.021 0.000 1.163 291 I CB 0.459 38.480 38.000 0.035 0.000 1.024 291 I HN 0.023 nan 8.210 nan 0.000 0.413 292 A N 1.584 124.456 122.820 0.086 0.000 3.082 292 A HA 0.502 4.837 4.320 0.025 0.000 0.328 292 A C 0.573 178.307 177.584 0.251 0.000 1.089 292 A CA 0.043 52.176 52.037 0.161 0.000 0.802 292 A CB -0.362 18.744 19.000 0.176 0.000 1.138 292 A HN 0.372 nan 8.150 nan 0.000 0.474 293 T N -2.774 111.807 114.554 0.045 0.000 3.044 293 T HA 0.402 4.767 4.350 0.025 0.000 0.260 293 T C 0.011 174.223 174.700 -0.814 0.000 1.019 293 T CA 0.613 62.614 62.100 -0.165 0.000 0.921 293 T CB -0.368 68.272 68.868 -0.379 0.000 1.053 293 T HN 0.639 nan 8.240 nan 0.000 0.533 294 D N -1.671 118.330 120.400 -0.665 0.000 2.665 294 D HA 0.273 4.928 4.640 0.025 0.000 0.287 294 D C -0.022 176.118 176.300 -0.268 0.000 1.266 294 D CA -1.114 52.363 54.000 -0.871 0.000 0.830 294 D CB -0.089 40.455 40.800 -0.427 0.000 1.356 294 D HN 0.033 nan 8.370 nan 0.000 0.437 295 W N -0.206 121.141 121.300 0.078 0.000 2.374 295 W HA 0.064 4.733 4.660 0.014 0.000 0.288 295 W C 2.523 179.109 176.519 0.111 0.000 1.218 295 W CA 0.651 58.128 57.345 0.220 0.000 1.245 295 W CB -0.058 29.518 29.460 0.193 0.000 1.126 295 W HN 0.394 nan 8.180 nan 0.000 0.545 296 R N 0.817 121.465 120.500 0.246 0.000 2.081 296 R HA -0.206 4.149 4.340 0.025 0.000 0.235 296 R C 1.998 178.372 176.300 0.123 0.000 1.131 296 R CA 1.889 58.073 56.100 0.139 0.000 0.960 296 R CB -0.430 29.939 30.300 0.115 0.000 0.856 296 R HN 0.264 nan 8.270 nan 0.000 0.436 297 Q N -0.400 119.484 119.800 0.140 0.000 2.167 297 Q HA -0.170 4.185 4.340 0.025 0.000 0.202 297 Q C 1.999 178.109 176.000 0.185 0.000 0.970 297 Q CA 1.426 57.327 55.803 0.164 0.000 0.855 297 Q CB -0.037 28.756 28.738 0.091 0.000 0.911 297 Q HN 0.248 nan 8.270 nan 0.000 0.438 298 M N 0.237 119.968 119.600 0.218 0.000 2.132 298 M HA -0.035 4.460 4.480 0.025 0.000 0.263 298 M C 1.874 178.307 176.300 0.222 0.000 1.065 298 M CA 1.789 57.242 55.300 0.255 0.000 1.122 298 M CB -0.733 32.077 32.600 0.351 0.000 1.365 298 M HN 0.168 nan 8.290 nan 0.000 0.411 299 G N -0.671 108.226 108.800 0.161 0.000 2.446 299 G HA2 -0.252 3.723 3.960 0.025 0.000 0.217 299 G HA3 -0.252 3.723 3.960 0.025 0.000 0.217 299 G C 1.459 176.352 174.900 -0.011 0.000 1.168 299 G CA 1.213 46.335 45.100 0.037 0.000 0.771 299 G HN 0.580 nan 8.290 nan 0.000 0.551 300 H N 0.265 119.415 119.070 0.133 0.000 2.423 300 H HA -0.008 4.552 4.556 0.007 0.000 0.297 300 H C 2.885 178.274 175.328 0.103 0.000 1.075 300 H CA 1.512 57.622 56.048 0.104 0.000 1.342 300 H CB -0.604 29.212 29.762 0.090 0.000 1.395 300 H HN 0.254 nan 8.280 nan 0.000 0.530 301 T N 1.525 116.208 114.554 0.216 0.000 2.746 301 T HA -0.074 4.291 4.350 0.025 0.000 0.267 301 T C 2.417 177.204 174.700 0.145 0.000 1.039 301 T CA 0.729 62.929 62.100 0.168 0.000 1.142 301 T CB -0.251 68.712 68.868 0.159 0.000 0.866 301 T HN 0.196 nan 8.240 nan 0.000 0.444 302 L N 0.635 121.948 121.223 0.149 0.000 2.093 302 L HA -0.063 4.292 4.340 0.025 0.000 0.208 302 L C 2.831 179.749 176.870 0.080 0.000 1.085 302 L CA 0.867 55.779 54.840 0.120 0.000 0.755 302 L CB -0.514 41.629 42.059 0.141 0.000 0.904 302 L HN 0.222 nan 8.230 nan 0.000 0.435 303 S N 0.021 115.779 115.700 0.097 0.000 2.383 303 S HA -0.055 4.430 4.470 0.025 0.000 0.227 303 S C 1.855 176.504 174.600 0.083 0.000 1.026 303 S CA 1.102 59.354 58.200 0.086 0.000 0.981 303 S CB -0.108 63.168 63.200 0.127 0.000 0.818 303 S HN 0.303 nan 8.310 nan 0.000 0.472 304 L N 0.706 121.990 121.223 0.103 0.000 2.509 304 L HA 0.176 4.531 4.340 0.025 0.000 0.222 304 L C 0.309 177.224 176.870 0.075 0.000 1.123 304 L CA 0.178 55.070 54.840 0.087 0.000 0.856 304 L CB -0.358 41.761 42.059 0.101 0.000 0.985 304 L HN 0.237 nan 8.230 nan 0.000 0.456 305 Q N -0.052 119.795 119.800 0.078 0.000 2.452 305 Q HA -0.208 4.147 4.340 0.025 0.000 0.318 305 Q C 0.965 177.013 176.000 0.081 0.000 1.386 305 Q CA 0.422 56.268 55.803 0.072 0.000 0.872 305 Q CB -1.465 27.303 28.738 0.051 0.000 1.151 305 Q HN 0.457 nan 8.270 nan 0.000 0.417 306 S N -1.447 114.309 115.700 0.094 0.000 2.478 306 S HA 0.136 4.621 4.470 0.025 0.000 0.222 306 S C 0.655 175.315 174.600 0.100 0.000 1.008 306 S CA 0.329 58.589 58.200 0.099 0.000 0.928 306 S CB 0.823 64.083 63.200 0.099 0.000 0.781 306 S HN 0.279 nan 8.310 nan 0.000 0.518 307 V N 2.191 122.160 119.914 0.092 0.000 2.577 307 V HA 0.307 4.442 4.120 0.025 0.000 0.303 307 V C -0.507 175.626 176.094 0.066 0.000 1.042 307 V CA -0.673 61.673 62.300 0.078 0.000 0.872 307 V CB 1.991 33.855 31.823 0.069 0.000 0.998 307 V HN 0.073 nan 8.190 nan 0.000 0.423 308 D N 3.128 123.559 120.400 0.051 0.000 2.240 308 D HA 0.245 4.900 4.640 0.025 0.000 0.206 308 D C 0.300 176.592 176.300 -0.012 0.000 0.963 308 D CA 0.879 54.899 54.000 0.034 0.000 0.863 308 D CB 0.492 41.313 40.800 0.035 0.000 0.973 308 D HN 0.494 nan 8.370 nan 0.000 0.501 309 I N 2.199 122.732 120.570 -0.062 0.000 2.502 309 I HA 0.253 4.438 4.170 0.025 0.000 0.276 309 I C -2.525 173.508 176.117 -0.140 0.000 1.057 309 I CA -2.082 59.129 61.300 -0.149 0.000 1.163 309 I CB 1.778 39.581 38.000 -0.330 0.000 1.288 309 I HN -0.269 nan 8.210 nan 0.000 0.479 310 P HA 0.202 nan 4.420 nan 0.000 0.287 310 P C -0.503 176.639 177.300 -0.263 0.000 1.294 310 P CA -0.241 62.786 63.100 -0.122 0.000 0.776 310 P CB 1.068 32.706 31.700 -0.103 0.000 0.889 311 L N 3.292 124.413 121.223 -0.170 0.000 2.387 311 L HA 0.278 4.633 4.340 0.025 0.000 0.267 311 L C 1.176 177.948 176.870 -0.164 0.000 1.197 311 L CA -0.568 54.132 54.840 -0.234 0.000 1.070 311 L CB -0.034 41.998 42.059 -0.046 0.000 1.349 311 L HN 0.357 nan 8.230 nan 0.000 0.422 312 A N 1.657 124.203 122.820 -0.458 0.000 3.026 312 A HA 0.032 4.367 4.320 0.025 0.000 0.272 312 A C 0.321 177.749 177.584 -0.259 0.000 1.782 312 A CA -0.450 51.289 52.037 -0.497 0.000 1.451 312 A CB -0.527 18.014 19.000 -0.766 0.000 1.081 312 A HN 0.614 nan 8.150 nan 0.000 0.611 313 D N 3.215 123.465 120.400 -0.250 0.000 2.451 313 D HA 0.008 4.663 4.640 0.025 0.000 0.254 313 D C -0.991 175.163 176.300 -0.244 0.000 1.204 313 D CA -1.554 52.273 54.000 -0.290 0.000 0.896 313 D CB 0.999 41.558 40.800 -0.400 0.000 1.136 313 D HN 0.275 nan 8.370 nan 0.000 0.499 314 P HA -0.167 nan 4.420 nan 0.000 0.225 314 P C 0.662 177.935 177.300 -0.045 0.000 1.148 314 P CA 1.185 64.285 63.100 -0.000 0.000 0.779 314 P CB 0.118 31.825 31.700 0.011 0.000 0.780 315 H N -0.093 119.016 119.070 0.065 0.000 2.389 315 H HA -0.064 4.507 4.556 0.024 0.000 0.299 315 H C 1.597 177.091 175.328 0.277 0.000 1.081 315 H CA 1.809 57.985 56.048 0.212 0.000 1.345 315 H CB -0.808 29.130 29.762 0.293 0.000 1.393 315 H HN 0.322 nan 8.280 nan 0.000 0.520 316 F N -4.585 115.550 119.950 0.309 0.000 2.678 316 F HA 0.268 4.808 4.527 0.022 0.000 0.305 316 F C 0.891 176.618 175.800 -0.122 0.000 1.090 316 F CA -0.660 57.321 58.000 -0.032 0.000 1.272 316 F CB -0.144 38.768 39.000 -0.147 0.000 1.060 316 F HN -0.026 nan 8.300 nan 0.000 0.576 317 W N 2.293 123.578 121.300 -0.025 0.000 2.940 317 W HA 0.270 4.941 4.660 0.019 0.000 0.297 317 W C 0.381 176.931 176.519 0.051 0.000 1.149 317 W CA 1.278 58.625 57.345 0.004 0.000 1.564 317 W CB 0.419 29.824 29.460 -0.092 0.000 1.010 317 W HN 0.205 nan 8.180 nan 0.000 0.578 318 T N -3.188 111.515 114.554 0.249 0.000 0.541 318 T HA -0.314 4.051 4.350 0.025 0.000 0.774 318 T C 0.388 175.193 174.700 0.175 0.000 0.992 318 T CA 0.500 62.714 62.100 0.190 0.000 4.077 318 T CB -0.836 68.151 68.868 0.198 0.000 2.303 318 T HN 0.101 nan 8.240 nan 0.000 0.398 319 M N 1.198 120.875 119.600 0.127 0.000 2.132 319 M HA -0.068 4.427 4.480 0.025 0.000 0.263 319 M C 2.742 179.110 176.300 0.114 0.000 1.065 319 M CA 2.303 57.666 55.300 0.105 0.000 1.122 319 M CB -0.453 32.194 32.600 0.077 0.000 1.365 319 M HN 0.749 nan 8.290 nan 0.000 0.411 320 Q N -0.262 119.618 119.800 0.133 0.000 2.172 320 Q HA -0.037 4.318 4.340 0.025 0.000 0.200 320 Q C 2.219 178.319 176.000 0.167 0.000 0.964 320 Q CA 1.215 57.093 55.803 0.125 0.000 0.855 320 Q CB -0.288 28.527 28.738 0.130 0.000 0.918 320 Q HN 0.667 nan 8.270 nan 0.000 0.444 321 G N 0.354 109.302 108.800 0.248 0.000 2.402 321 G HA2 -0.269 3.706 3.960 0.025 0.000 0.216 321 G HA3 -0.269 3.706 3.960 0.025 0.000 0.216 321 G C 1.464 176.524 174.900 0.266 0.000 1.162 321 G CA 0.872 46.209 45.100 0.396 0.000 0.777 321 G HN 0.328 nan 8.290 nan 0.000 0.539 322 S N -0.303 115.506 115.700 0.182 0.000 2.383 322 S HA -0.111 4.374 4.470 0.025 0.000 0.229 322 S C 2.483 177.083 174.600 0.001 0.000 1.030 322 S CA 1.530 59.767 58.200 0.062 0.000 1.002 322 S CB -0.250 63.057 63.200 0.179 0.000 0.829 322 S HN 0.110 nan 8.310 nan 0.000 0.467 323 V N 2.034 121.925 119.914 -0.039 0.000 2.427 323 V HA -0.069 4.066 4.120 0.025 0.000 0.248 323 V C 2.656 178.667 176.094 -0.139 0.000 1.051 323 V CA 1.659 63.843 62.300 -0.192 0.000 1.048 323 V CB -0.655 31.095 31.823 -0.122 0.000 0.666 323 V HN 0.431 nan 8.190 nan 0.000 0.456 324 R N -0.363 120.151 120.500 0.023 0.000 2.120 324 R HA -0.107 4.248 4.340 0.025 0.000 0.234 324 R C 2.197 178.573 176.300 0.127 0.000 1.123 324 R CA 1.307 57.466 56.100 0.098 0.000 0.975 324 R CB -0.413 30.038 30.300 0.252 0.000 0.866 324 R HN 0.432 nan 8.270 nan 0.000 0.446 325 V N 0.723 120.668 119.914 0.052 0.000 2.453 325 V HA -0.182 3.953 4.120 0.025 0.000 0.247 325 V C 2.441 178.512 176.094 -0.038 0.000 1.048 325 V CA 1.795 64.052 62.300 -0.073 0.000 1.049 325 V CB -0.588 30.929 31.823 -0.510 0.000 0.672 325 V HN 0.351 nan 8.190 nan 0.000 0.457 326 A N -0.577 122.095 122.820 -0.247 0.000 1.902 326 A HA -0.275 4.060 4.320 0.025 0.000 0.217 326 A C 2.197 179.642 177.584 -0.231 0.000 1.181 326 A CA 1.885 53.607 52.037 -0.525 0.000 0.623 326 A CB -0.444 17.777 19.000 -1.298 0.000 0.818 326 A HN 0.612 nan 8.150 nan 0.000 0.443 327 Q N -1.290 118.395 119.800 -0.192 0.000 2.050 327 Q HA -0.160 4.195 4.340 0.025 0.000 0.202 327 Q C 2.228 178.157 176.000 -0.119 0.000 0.980 327 Q CA 1.642 57.378 55.803 -0.112 0.000 0.840 327 Q CB -0.282 28.395 28.738 -0.103 0.000 0.898 327 Q HN 0.780 nan 8.270 nan 0.000 0.424 328 M N 0.014 119.514 119.600 -0.167 0.000 2.159 328 M HA -0.208 4.287 4.480 0.025 0.000 0.263 328 M C 1.969 178.099 176.300 -0.282 0.000 1.063 328 M CA 1.347 56.420 55.300 -0.378 0.000 1.110 328 M CB -0.122 32.329 32.600 -0.249 0.000 1.374 328 M HN 0.362 nan 8.290 nan 0.000 0.411 329 C N -0.261 119.007 119.300 -0.053 0.000 2.432 329 C HA -0.182 4.293 4.460 0.025 0.000 0.277 329 C C 2.648 177.691 174.990 0.089 0.000 1.249 329 C CA 1.510 60.566 59.018 0.063 0.000 1.725 329 C CB -1.584 26.239 27.740 0.139 0.000 2.028 329 C HN 0.682 nan 8.230 nan 0.000 0.477 330 H N 1.120 120.169 119.070 -0.036 0.000 2.353 330 H HA -0.102 4.470 4.556 0.027 0.000 0.300 330 H C 1.989 177.315 175.328 -0.003 0.000 1.090 330 H CA 2.038 58.073 56.048 -0.021 0.000 1.327 330 H CB -0.237 29.492 29.762 -0.056 0.000 1.383 330 H HN 0.548 nan 8.280 nan 0.000 0.508 331 E N -1.152 118.963 120.200 -0.141 0.000 2.208 331 E HA -0.077 4.288 4.350 0.025 0.000 0.193 331 E C 0.828 177.516 176.600 0.146 0.000 0.988 331 E CA 0.615 56.929 56.400 -0.142 0.000 0.828 331 E CB 0.128 29.703 29.700 -0.209 0.000 0.763 331 E HN 0.436 nan 8.360 nan 0.000 0.478 332 F N -0.956 118.978 119.950 -0.026 0.000 2.695 332 F HA 0.339 4.899 4.527 0.056 0.000 0.303 332 F C 1.562 177.359 175.800 -0.005 0.000 1.091 332 F CA 0.375 58.371 58.000 -0.005 0.000 1.300 332 F CB 0.643 39.661 39.000 0.029 0.000 1.071 332 F HN 0.048 nan 8.300 nan 0.000 0.578 333 G N 0.686 109.582 108.800 0.161 0.000 2.157 333 G HA2 -0.250 3.725 3.960 0.025 0.000 0.239 333 G HA3 -0.250 3.725 3.960 0.025 0.000 0.239 333 G C 0.404 175.367 174.900 0.106 0.000 0.982 333 G CA 0.215 45.374 45.100 0.099 0.000 0.650 333 G HN 0.261 nan 8.290 nan 0.000 0.527 334 L N -0.347 120.956 121.223 0.133 0.000 2.744 334 L HA 0.732 5.086 4.340 0.025 0.000 0.218 334 L C 0.687 177.614 176.870 0.094 0.000 1.190 334 L CA -0.367 54.537 54.840 0.107 0.000 0.869 334 L CB 0.735 42.868 42.059 0.122 0.000 1.652 334 L HN 0.095 nan 8.230 nan 0.000 0.519 335 T N -0.799 113.795 114.554 0.066 0.000 2.890 335 T HA 0.202 4.567 4.350 0.025 0.000 0.295 335 T C -1.091 173.648 174.700 0.065 0.000 0.993 335 T CA -0.372 61.766 62.100 0.064 0.000 0.979 335 T CB 0.869 69.738 68.868 0.002 0.000 0.967 335 T HN 0.408 nan 8.240 nan 0.000 0.441 336 W N 3.256 124.508 121.300 -0.079 0.000 2.184 336 W HA 0.586 5.258 4.660 0.021 0.000 0.338 336 W C 0.413 176.857 176.519 -0.125 0.000 1.257 336 W CA 0.632 57.909 57.345 -0.114 0.000 1.243 336 W CB 0.569 29.963 29.460 -0.110 0.000 1.122 336 W HN 0.831 nan 8.180 nan 0.000 0.585 337 G N 1.606 109.763 108.800 -1.072 0.000 2.721 337 G HA2 0.519 4.494 3.960 0.025 0.000 0.296 337 G HA3 0.519 4.494 3.960 0.025 0.000 0.296 337 G C -1.806 172.149 174.900 -1.575 0.000 1.383 337 G CA -0.763 43.691 45.100 -1.076 0.000 0.788 337 G HN 0.530 nan 8.290 nan 0.000 0.500 338 S N -1.208 113.929 115.700 -0.938 0.000 2.548 338 S HA 0.513 4.998 4.470 0.025 0.000 0.276 338 S C -1.086 173.315 174.600 -0.332 0.000 1.129 338 S CA -0.757 57.040 58.200 -0.671 0.000 0.931 338 S CB 1.130 63.976 63.200 -0.591 0.000 1.068 338 S HN 0.909 nan 8.310 nan 0.000 0.480 339 H N 2.436 121.356 119.070 -0.251 0.000 2.488 339 H HA 0.745 5.317 4.556 0.026 0.000 0.347 339 H C -0.545 174.779 175.328 -0.007 0.000 1.174 339 H CA 0.016 56.031 56.048 -0.055 0.000 1.307 339 H CB 1.663 31.506 29.762 0.136 0.000 1.517 339 H HN 0.587 nan 8.280 nan 0.000 0.554 340 S N 2.654 117.950 115.700 -0.673 0.000 2.627 340 S HA 0.423 4.907 4.470 0.025 0.000 0.283 340 S C -1.548 172.974 174.600 -0.130 0.000 1.127 340 S CA -0.811 57.250 58.200 -0.232 0.000 0.863 340 S CB 1.941 65.198 63.200 0.095 0.000 1.121 340 S HN 0.777 nan 8.310 nan 0.000 0.479 341 D N 1.077 121.462 120.400 -0.025 0.000 2.645 341 D HA 0.349 5.004 4.640 0.025 0.000 0.228 341 D C -1.156 174.775 176.300 -0.616 0.000 1.148 341 D CA -0.524 53.254 54.000 -0.370 0.000 0.860 341 D CB 1.382 42.121 40.800 -0.101 0.000 1.548 341 D HN 0.663 nan 8.370 nan 0.000 0.460 342 N N 1.056 119.111 118.700 -1.074 0.000 2.294 342 N HA 0.088 4.843 4.740 0.025 0.000 0.263 342 N C -0.436 174.833 175.510 -0.402 0.000 1.281 342 N CA 1.043 53.592 53.050 -0.835 0.000 0.846 342 N CB 0.083 37.928 38.487 -1.069 0.000 1.061 342 N HN 0.409 nan 8.380 nan 0.000 0.478 343 H N -0.584 118.370 119.070 -0.193 0.000 2.966 343 H HA 0.582 5.153 4.556 0.025 0.000 0.330 343 H C -1.220 174.266 175.328 0.262 0.000 1.292 343 H CA -1.003 55.135 56.048 0.151 0.000 1.127 343 H CB 0.410 30.293 29.762 0.202 0.000 1.863 343 H HN 0.248 nan 8.280 nan 0.000 0.543 344 F N 0.091 120.374 119.950 0.554 0.000 2.362 344 F HA 0.170 4.711 4.527 0.025 0.000 0.340 344 F C 1.400 177.285 175.800 0.141 0.000 1.088 344 F CA -0.241 58.047 58.000 0.480 0.000 1.096 344 F CB 0.602 39.810 39.000 0.346 0.000 1.486 344 F HN 0.794 nan 8.300 nan 0.000 0.500 345 D N -0.386 120.093 120.400 0.132 0.000 2.312 345 D HA -0.103 4.552 4.640 0.025 0.000 0.211 345 D C 1.844 177.962 176.300 -0.303 0.000 0.964 345 D CA 1.181 54.958 54.000 -0.373 0.000 0.877 345 D CB -0.538 40.114 40.800 -0.247 0.000 0.924 345 D HN 0.434 nan 8.370 nan 0.000 0.515 346 I N 0.590 121.113 120.570 -0.079 0.000 2.233 346 I HA -0.218 3.967 4.170 0.025 0.000 0.243 346 I C 2.199 178.231 176.117 -0.141 0.000 1.093 346 I CA 0.839 62.068 61.300 -0.118 0.000 1.380 346 I CB -0.182 37.808 38.000 -0.016 0.000 1.067 346 I HN -0.072 nan 8.210 nan 0.000 0.413 347 S N 0.963 116.663 115.700 -0.001 0.000 2.368 347 S HA -0.179 4.306 4.470 0.025 0.000 0.225 347 S C 1.930 176.247 174.600 -0.472 0.000 1.030 347 S CA 1.203 59.420 58.200 0.029 0.000 0.999 347 S CB -0.435 62.911 63.200 0.244 0.000 0.844 347 S HN 0.300 nan 8.310 nan 0.000 0.459 348 L N 2.067 122.898 121.223 -0.654 0.000 2.013 348 L HA -0.137 4.218 4.340 0.025 0.000 0.212 348 L C 2.296 178.495 176.870 -1.118 0.000 1.073 348 L CA 2.126 56.271 54.840 -1.158 0.000 0.753 348 L CB -1.074 40.491 42.059 -0.823 0.000 0.890 348 L HN 0.252 nan 8.230 nan 0.000 0.432 349 A N -1.024 121.280 122.820 -0.860 0.000 1.898 349 A HA -0.198 4.137 4.320 0.025 0.000 0.216 349 A C 2.273 179.687 177.584 -0.284 0.000 1.181 349 A CA 1.886 53.500 52.037 -0.705 0.000 0.620 349 A CB -0.520 18.028 19.000 -0.754 0.000 0.819 349 A HN 0.534 nan 8.150 nan 0.000 0.442 350 M N -0.761 118.676 119.600 -0.272 0.000 2.082 350 M HA -0.186 4.309 4.480 0.025 0.000 0.258 350 M C 2.102 178.390 176.300 -0.021 0.000 1.071 350 M CA 2.482 57.726 55.300 -0.093 0.000 1.103 350 M CB -0.688 31.867 32.600 -0.077 0.000 1.307 350 M HN 0.701 nan 8.290 nan 0.000 0.409 351 F N -1.725 118.213 119.950 -0.021 0.000 2.558 351 F HA 0.062 4.604 4.527 0.026 0.000 0.298 351 F C 2.031 177.881 175.800 0.084 0.000 1.119 351 F CA 0.729 58.750 58.000 0.036 0.000 1.451 351 F CB -1.490 37.525 39.000 0.026 0.000 1.091 351 F HN -0.053 nan 8.300 nan 0.000 0.563 352 T N -0.212 114.281 114.554 -0.102 0.000 2.746 352 T HA -0.186 4.179 4.350 0.025 0.000 0.267 352 T C 1.485 176.185 174.700 0.001 0.000 1.039 352 T CA 2.237 64.333 62.100 -0.006 0.000 1.142 352 T CB -0.532 68.299 68.868 -0.062 0.000 0.866 352 T HN 0.499 nan 8.240 nan 0.000 0.444 353 H N -0.296 118.812 119.070 0.064 0.000 2.428 353 H HA 0.071 4.642 4.556 0.024 0.000 0.296 353 H C 2.230 177.575 175.328 0.027 0.000 1.062 353 H CA 0.806 56.879 56.048 0.043 0.000 1.350 353 H CB -0.013 29.765 29.762 0.026 0.000 1.403 353 H HN 0.096 nan 8.280 nan 0.000 0.533 354 V N 0.470 120.490 119.914 0.176 0.000 2.270 354 V HA -0.244 3.891 4.120 0.025 0.000 0.245 354 V C 2.552 178.645 176.094 -0.001 0.000 1.043 354 V CA 1.679 64.041 62.300 0.104 0.000 1.014 354 V CB -0.859 31.078 31.823 0.191 0.000 0.645 354 V HN 0.564 nan 8.190 nan 0.000 0.447 355 A N -0.027 122.895 122.820 0.169 0.000 1.978 355 A HA -0.117 4.218 4.320 0.025 0.000 0.220 355 A C 2.342 179.907 177.584 -0.031 0.000 1.170 355 A CA 1.939 54.053 52.037 0.129 0.000 0.636 355 A CB -0.692 18.556 19.000 0.414 0.000 0.810 355 A HN 0.596 nan 8.150 nan 0.000 0.448 356 A N -0.703 122.119 122.820 0.003 0.000 2.067 356 A HA 0.276 4.611 4.320 0.025 0.000 0.219 356 A C 2.072 179.615 177.584 -0.069 0.000 1.158 356 A CA 1.635 53.658 52.037 -0.024 0.000 0.661 356 A CB -0.501 18.499 19.000 -0.000 0.000 0.801 356 A HN 1.081 nan 8.150 nan 0.000 0.452 357 A N -1.128 121.624 122.820 -0.114 0.000 2.348 357 A HA 0.647 4.982 4.320 0.025 0.000 0.224 357 A C 1.056 178.473 177.584 -0.278 0.000 1.227 357 A CA 0.537 52.483 52.037 -0.152 0.000 0.885 357 A CB -0.444 18.491 19.000 -0.109 0.000 0.933 357 A HN 0.832 nan 8.150 nan 0.000 0.506 358 A N 2.311 124.888 122.820 -0.406 0.000 2.347 358 A HA 0.587 4.922 4.320 0.025 0.000 0.287 358 A C -2.355 175.016 177.584 -0.355 0.000 1.199 358 A CA -1.446 50.245 52.037 -0.577 0.000 0.851 358 A CB -0.011 18.384 19.000 -1.009 0.000 1.118 358 A HN 0.288 nan 8.150 nan 0.000 0.525 359 P HA 0.429 nan 4.420 nan 0.000 0.274 359 P C 0.804 177.806 177.300 -0.497 0.000 1.246 359 P CA 1.222 64.085 63.100 -0.395 0.000 0.795 359 P CB 0.935 32.386 31.700 -0.414 0.000 1.006 360 G N 0.745 109.201 108.800 -0.573 0.000 2.562 360 G HA2 -0.199 3.775 3.960 0.025 0.000 0.250 360 G HA3 -0.199 3.775 3.960 0.025 0.000 0.250 360 G C -0.550 174.285 174.900 -0.108 0.000 1.269 360 G CA -0.276 44.597 45.100 -0.380 0.000 0.919 360 G HN 0.825 nan 8.290 nan 0.000 0.574 361 K N 1.228 121.632 120.400 0.007 0.000 2.248 361 K HA 0.541 4.876 4.320 0.025 0.000 0.281 361 K C 0.504 177.143 176.600 0.065 0.000 1.054 361 K CA -0.372 55.937 56.287 0.036 0.000 0.903 361 K CB 0.087 32.618 32.500 0.052 0.000 1.077 361 K HN 0.894 nan 8.250 nan 0.000 0.474 362 I N -0.191 120.425 120.570 0.076 0.000 2.693 362 I HA 0.400 4.584 4.170 0.025 0.000 0.303 362 I C 0.272 176.428 176.117 0.066 0.000 1.025 362 I CA -0.881 60.498 61.300 0.132 0.000 1.086 362 I CB 1.950 40.111 38.000 0.267 0.000 1.268 362 I HN 0.343 nan 8.210 nan 0.000 0.440 363 T N 2.588 117.147 114.554 0.008 0.000 2.816 363 T HA 0.575 4.940 4.350 0.025 0.000 0.282 363 T C 0.362 175.035 174.700 -0.045 0.000 0.993 363 T CA -0.094 61.972 62.100 -0.057 0.000 0.994 363 T CB 0.838 69.589 68.868 -0.195 0.000 1.025 363 T HN 0.880 nan 8.240 nan 0.000 0.529 364 A N 3.738 126.534 122.820 -0.039 0.000 2.540 364 A HA 0.348 4.682 4.320 0.025 0.000 0.239 364 A C 0.418 177.952 177.584 -0.084 0.000 1.061 364 A CA -0.284 51.732 52.037 -0.035 0.000 0.758 364 A CB -0.368 18.604 19.000 -0.048 0.000 0.991 364 A HN 0.698 nan 8.150 nan 0.000 0.502 365 I N 2.648 123.188 120.570 -0.051 0.000 2.496 365 I HA 0.087 4.272 4.170 0.025 0.000 0.285 365 I C 0.177 176.209 176.117 -0.141 0.000 1.080 365 I CA -0.326 60.910 61.300 -0.107 0.000 1.404 365 I CB 0.294 38.302 38.000 0.013 0.000 1.403 365 I HN 0.571 nan 8.210 nan 0.000 0.539 366 D N 3.987 124.245 120.400 -0.237 0.000 2.414 366 D HA 0.361 5.016 4.640 0.025 0.000 0.242 366 D C 0.372 176.585 176.300 -0.146 0.000 1.129 366 D CA 0.646 54.506 54.000 -0.233 0.000 0.885 366 D CB 0.773 41.415 40.800 -0.263 0.000 1.198 366 D HN 0.568 nan 8.370 nan 0.000 0.437 367 T N 0.584 115.196 114.554 0.097 0.000 3.225 367 T HA 0.188 4.553 4.350 0.025 0.000 0.356 367 T C -0.487 174.517 174.700 0.506 0.000 1.460 367 T CA -0.566 61.759 62.100 0.376 0.000 1.126 367 T CB 0.490 69.664 68.868 0.509 0.000 1.321 367 T HN 0.388 nan 8.240 nan 0.000 0.478 368 H N 2.399 121.761 119.070 0.487 0.000 2.553 368 H HA 0.267 4.837 4.556 0.024 0.000 0.265 368 H C 1.623 177.135 175.328 0.307 0.000 0.964 368 H CA 0.413 56.670 56.048 0.349 0.000 1.156 368 H CB 0.191 29.978 29.762 0.041 0.000 1.411 368 H HN 0.617 nan 8.280 nan 0.000 0.558 369 W N 2.225 123.596 121.300 0.119 0.000 2.269 369 W HA -0.381 4.294 4.660 0.025 0.000 0.336 369 W C 1.787 178.353 176.519 0.078 0.000 1.333 369 W CA 2.178 59.541 57.345 0.030 0.000 1.299 369 W CB -0.336 29.239 29.460 0.192 0.000 1.126 369 W HN 0.366 nan 8.180 nan 0.000 0.474 370 I N -1.853 118.693 120.570 -0.039 0.000 2.290 370 I HA -0.317 3.868 4.170 0.025 0.000 0.253 370 I C 1.869 178.027 176.117 0.067 0.000 1.112 370 I CA 2.207 63.357 61.300 -0.250 0.000 1.377 370 I CB -1.427 36.239 38.000 -0.558 0.000 1.060 370 I HN 0.028 nan 8.210 nan 0.000 0.428 371 W N 0.777 122.159 121.300 0.137 0.000 2.584 371 W HA 0.009 4.684 4.660 0.024 0.000 0.264 371 W C 2.313 178.757 176.519 -0.125 0.000 1.264 371 W CA 0.372 57.728 57.345 0.020 0.000 1.306 371 W CB -0.215 29.193 29.460 -0.087 0.000 1.110 371 W HN 0.180 nan 8.180 nan 0.000 0.606 372 Q N -0.485 119.265 119.800 -0.083 0.000 2.316 372 Q HA 0.050 4.405 4.340 0.025 0.000 0.235 372 Q C 0.878 176.579 176.000 -0.500 0.000 0.863 372 Q CA 0.247 55.913 55.803 -0.228 0.000 0.939 372 Q CB 0.037 28.623 28.738 -0.254 0.000 1.108 372 Q HN -0.054 nan 8.270 nan 0.000 0.522 373 E N -0.095 119.594 120.200 -0.852 0.000 2.413 373 E HA 0.198 4.563 4.350 0.025 0.000 0.263 373 E C 0.701 177.232 176.600 -0.115 0.000 1.015 373 E CA 1.215 57.091 56.400 -0.873 0.000 0.916 373 E CB 0.458 29.621 29.700 -0.894 0.000 0.947 373 E HN 0.321 nan 8.360 nan 0.000 0.440 374 G N 4.784 113.558 108.800 -0.042 0.000 3.642 374 G HA2 -0.302 3.673 3.960 0.025 0.000 0.205 374 G HA3 -0.302 3.673 3.960 0.025 0.000 0.205 374 G C 0.608 175.440 174.900 -0.113 0.000 1.526 374 G CA 0.301 45.358 45.100 -0.071 0.000 1.097 374 G HN 0.638 nan 8.290 nan 0.000 0.596 375 N N 1.845 120.464 118.700 -0.134 0.000 2.268 375 N HA 0.212 4.967 4.740 0.025 0.000 0.204 375 N C 0.325 175.868 175.510 0.055 0.000 1.124 375 N CA 0.504 53.516 53.050 -0.065 0.000 0.838 375 N CB 0.511 38.931 38.487 -0.113 0.000 0.994 375 N HN 0.721 nan 8.380 nan 0.000 0.489 376 Q N 0.500 120.368 119.800 0.112 0.000 2.379 376 Q HA 0.536 4.891 4.340 0.025 0.000 0.278 376 Q C -1.019 175.226 176.000 0.408 0.000 1.068 376 Q CA -0.893 55.075 55.803 0.274 0.000 0.816 376 Q CB 3.035 31.960 28.738 0.312 0.000 1.387 376 Q HN 0.399 nan 8.270 nan 0.000 0.413 377 R N 0.576 121.370 120.500 0.491 0.000 2.824 377 R HA 0.316 4.671 4.340 0.025 0.000 0.267 377 R C -1.396 175.093 176.300 0.316 0.000 1.035 377 R CA -0.712 55.686 56.100 0.497 0.000 0.887 377 R CB 0.190 30.711 30.300 0.370 0.000 1.262 377 R HN 0.643 nan 8.270 nan 0.000 0.487 378 L N 0.363 121.718 121.223 0.219 0.000 2.920 378 L HA 0.239 4.594 4.340 0.025 0.000 0.257 378 L C 0.261 177.147 176.870 0.028 0.000 1.150 378 L CA 0.306 55.160 54.840 0.022 0.000 0.959 378 L CB 1.322 43.286 42.059 -0.159 0.000 1.321 378 L HN 0.922 nan 8.230 nan 0.000 0.555 379 T N -4.568 110.030 114.554 0.074 0.000 2.942 379 T HA 0.335 4.700 4.350 0.025 0.000 0.289 379 T C 0.731 175.482 174.700 0.085 0.000 1.044 379 T CA -0.774 61.356 62.100 0.049 0.000 1.023 379 T CB 2.324 71.200 68.868 0.013 0.000 1.123 379 T HN -0.096 nan 8.240 nan 0.000 0.512 380 K N 0.296 120.740 120.400 0.073 0.000 2.097 380 K HA -0.007 4.328 4.320 0.025 0.000 0.205 380 K C 0.291 176.957 176.600 0.111 0.000 1.050 380 K CA 1.213 57.550 56.287 0.083 0.000 0.938 380 K CB 0.051 32.589 32.500 0.064 0.000 0.718 380 K HN 0.683 nan 8.250 nan 0.000 0.442 381 E N 0.875 121.152 120.200 0.128 0.000 2.914 381 E HA 0.204 4.569 4.350 0.025 0.000 0.246 381 E C -2.678 174.054 176.600 0.220 0.000 1.146 381 E CA -1.798 54.700 56.400 0.164 0.000 0.803 381 E CB 1.465 31.251 29.700 0.143 0.000 1.409 381 E HN -0.009 nan 8.360 nan 0.000 0.392 382 P HA -0.102 nan 4.420 nan 0.000 0.265 382 P C -0.346 177.164 177.300 0.350 0.000 1.187 382 P CA 0.526 63.767 63.100 0.235 0.000 0.766 382 P CB 0.361 32.310 31.700 0.415 0.000 0.820 383 F N 1.112 121.058 119.950 -0.005 0.000 2.586 383 F HA 0.025 4.567 4.527 0.024 0.000 0.344 383 F C 1.468 177.330 175.800 0.103 0.000 1.188 383 F CA 0.068 58.064 58.000 -0.007 0.000 1.359 383 F CB 0.471 39.403 39.000 -0.113 0.000 1.129 383 F HN 0.277 nan 8.300 nan 0.000 0.609 384 E N 1.492 121.861 120.200 0.282 0.000 2.256 384 E HA 0.432 4.797 4.350 0.025 0.000 0.267 384 E C -1.029 175.702 176.600 0.217 0.000 0.892 384 E CA -0.832 55.737 56.400 0.280 0.000 0.775 384 E CB 2.705 32.525 29.700 0.200 0.000 1.207 384 E HN 0.373 nan 8.360 nan 0.000 0.420 385 I N 2.183 122.915 120.570 0.271 0.000 2.307 385 I HA 0.343 4.528 4.170 0.025 0.000 0.289 385 I C -0.023 176.137 176.117 0.073 0.000 1.021 385 I CA -0.281 61.118 61.300 0.164 0.000 1.224 385 I CB 0.789 38.879 38.000 0.150 0.000 1.376 385 I HN 0.412 nan 8.210 nan 0.000 0.470 386 K N 3.895 124.290 120.400 -0.008 0.000 2.507 386 K HA 0.616 4.951 4.320 0.025 0.000 0.252 386 K C 0.487 177.033 176.600 -0.089 0.000 0.943 386 K CA -0.292 55.957 56.287 -0.064 0.000 0.808 386 K CB 1.401 33.879 32.500 -0.038 0.000 1.142 386 K HN 0.970 nan 8.250 nan 0.000 0.426 387 G N 0.682 109.397 108.800 -0.141 0.000 2.198 387 G HA2 0.148 4.123 3.960 0.025 0.000 0.260 387 G HA3 0.148 4.123 3.960 0.025 0.000 0.260 387 G C 1.498 176.347 174.900 -0.085 0.000 1.025 387 G CA 1.425 46.465 45.100 -0.100 0.000 0.769 387 G HN 2.516 nan 8.290 nan 0.000 0.507 388 G N -2.098 106.592 108.800 -0.184 0.000 2.189 388 G HA2 -0.233 3.742 3.960 0.025 0.000 0.267 388 G HA3 -0.233 3.742 3.960 0.025 0.000 0.267 388 G C 0.371 175.284 174.900 0.022 0.000 0.975 388 G CA 0.930 45.970 45.100 -0.099 0.000 0.644 388 G HN 1.433 nan 8.290 nan 0.000 0.537 389 L N 0.056 121.278 121.223 -0.002 0.000 2.331 389 L HA 0.768 5.123 4.340 0.025 0.000 0.275 389 L C 0.068 176.955 176.870 0.029 0.000 1.022 389 L CA -1.312 53.542 54.840 0.025 0.000 0.812 389 L CB 2.258 44.320 42.059 0.005 0.000 1.257 389 L HN -0.074 nan 8.230 nan 0.000 0.435 390 V N 1.989 121.926 119.914 0.038 0.000 2.487 390 V HA 0.330 4.465 4.120 0.025 0.000 0.298 390 V C -0.343 175.716 176.094 -0.057 0.000 1.028 390 V CA -0.871 61.441 62.300 0.020 0.000 0.860 390 V CB 1.744 33.619 31.823 0.087 0.000 0.991 390 V HN 0.623 nan 8.190 nan 0.000 0.427 391 Q N 2.627 122.347 119.800 -0.133 0.000 2.293 391 Q HA 0.397 4.752 4.340 0.025 0.000 0.251 391 Q C -0.423 175.396 176.000 -0.303 0.000 0.930 391 Q CA -0.308 55.387 55.803 -0.180 0.000 0.893 391 Q CB 1.929 30.562 28.738 -0.175 0.000 1.215 391 Q HN 0.527 nan 8.270 nan 0.000 0.425 392 V N 5.042 124.814 119.914 -0.236 0.000 2.385 392 V HA 0.182 4.317 4.120 0.025 0.000 0.269 392 V C -1.974 173.973 176.094 -0.244 0.000 1.043 392 V CA -1.576 60.552 62.300 -0.287 0.000 0.906 392 V CB 0.768 32.485 31.823 -0.176 0.000 0.995 392 V HN 0.606 nan 8.190 nan 0.000 0.467 393 P HA 0.020 nan 4.420 nan 0.000 0.264 393 P C 0.624 177.916 177.300 -0.014 0.000 1.183 393 P CA 0.166 63.172 63.100 -0.156 0.000 0.763 393 P CB 0.822 32.462 31.700 -0.100 0.000 0.807 394 E N 3.319 123.503 120.200 -0.028 0.000 2.230 394 E HA -0.080 4.285 4.350 0.025 0.000 0.192 394 E C 0.353 176.956 176.600 0.006 0.000 0.987 394 E CA 0.634 57.030 56.400 -0.007 0.000 0.841 394 E CB -0.198 29.488 29.700 -0.024 0.000 0.783 394 E HN 0.425 nan 8.360 nan 0.000 0.481 395 K N 0.556 120.960 120.400 0.007 0.000 2.286 395 K HA 0.144 4.479 4.320 0.025 0.000 0.256 395 K C -2.285 174.315 176.600 0.001 0.000 0.999 395 K CA -1.344 54.945 56.287 0.003 0.000 0.908 395 K CB -0.305 32.199 32.500 0.006 0.000 0.981 395 K HN -0.189 nan 8.250 nan 0.000 0.500 396 P HA 0.023 nan 4.420 nan 0.000 0.269 396 P C 0.393 177.645 177.300 -0.080 0.000 1.215 396 P CA 0.959 64.021 63.100 -0.062 0.000 0.780 396 P CB 0.647 32.299 31.700 -0.081 0.000 0.898 397 G N 1.012 109.740 108.800 -0.121 0.000 2.552 397 G HA2 -0.306 3.669 3.960 0.025 0.000 0.265 397 G HA3 -0.306 3.669 3.960 0.025 0.000 0.265 397 G C 0.740 175.513 174.900 -0.212 0.000 1.234 397 G CA 0.108 45.117 45.100 -0.152 0.000 0.944 397 G HN 0.479 nan 8.290 nan 0.000 0.568 398 L N 1.827 122.971 121.223 -0.131 0.000 2.395 398 L HA 0.307 4.662 4.340 0.025 0.000 0.218 398 L C 2.355 179.385 176.870 0.268 0.000 1.130 398 L CA 1.165 55.984 54.840 -0.034 0.000 0.826 398 L CB -0.603 41.449 42.059 -0.012 0.000 0.941 398 L HN 2.119 nan 8.230 nan 0.000 0.451 399 G N 1.050 109.943 108.800 0.156 0.000 2.225 399 G HA2 -0.209 3.766 3.960 0.025 0.000 0.264 399 G HA3 -0.209 3.766 3.960 0.025 0.000 0.264 399 G C -0.012 175.042 174.900 0.256 0.000 1.060 399 G CA 0.292 45.525 45.100 0.221 0.000 0.833 399 G HN 0.322 nan 8.290 nan 0.000 0.498 400 V N -4.310 115.677 119.914 0.123 0.000 3.040 400 V HA 0.938 5.073 4.120 0.025 0.000 0.312 400 V C -0.425 175.688 176.094 0.032 0.000 1.115 400 V CA -1.447 60.895 62.300 0.071 0.000 0.998 400 V CB 2.341 34.136 31.823 -0.048 0.000 1.042 400 V HN 0.240 nan 8.190 nan 0.000 0.433 401 E N 1.996 122.214 120.200 0.031 0.000 2.185 401 E HA 0.460 4.825 4.350 0.025 0.000 0.261 401 E C -1.125 175.481 176.600 0.010 0.000 0.879 401 E CA -0.814 55.597 56.400 0.019 0.000 0.756 401 E CB 2.366 32.085 29.700 0.032 0.000 1.152 401 E HN 0.781 nan 8.360 nan 0.000 0.416 402 I N 2.868 123.435 120.570 -0.005 0.000 2.618 402 I HA -0.050 4.135 4.170 0.025 0.000 0.284 402 I C -0.206 175.908 176.117 -0.005 0.000 1.146 402 I CA 0.432 61.723 61.300 -0.015 0.000 1.425 402 I CB 0.429 38.412 38.000 -0.027 0.000 1.383 402 I HN 0.371 nan 8.210 nan 0.000 0.562 403 D N 8.047 128.444 120.400 -0.004 0.000 2.477 403 D HA 0.114 4.769 4.640 0.025 0.000 0.239 403 D C 0.832 177.125 176.300 -0.011 0.000 1.102 403 D CA -0.390 53.613 54.000 0.005 0.000 0.901 403 D CB 0.791 41.607 40.800 0.027 0.000 1.026 403 D HN 0.452 nan 8.370 nan 0.000 0.515 404 M N 1.522 121.113 119.600 -0.015 0.000 2.346 404 M HA -0.129 4.366 4.480 0.025 0.000 0.263 404 M C 0.975 177.265 176.300 -0.017 0.000 1.064 404 M CA 1.045 56.330 55.300 -0.025 0.000 1.083 404 M CB -0.404 32.182 32.600 -0.023 0.000 1.399 404 M HN 0.386 nan 8.290 nan 0.000 0.435 405 D N -0.328 120.071 120.400 -0.002 0.000 2.123 405 D HA -0.128 4.527 4.640 0.025 0.000 0.200 405 D C 2.108 178.414 176.300 0.010 0.000 0.976 405 D CA 0.917 54.921 54.000 0.006 0.000 0.831 405 D CB -0.056 40.752 40.800 0.014 0.000 0.974 405 D HN 0.358 nan 8.370 nan 0.000 0.469 406 Q N 0.670 120.477 119.800 0.012 0.000 2.119 406 Q HA -0.072 4.283 4.340 0.025 0.000 0.201 406 Q C 2.571 178.558 176.000 -0.022 0.000 0.972 406 Q CA 0.489 56.304 55.803 0.020 0.000 0.847 406 Q CB -0.421 28.341 28.738 0.039 0.000 0.903 406 Q HN 0.207 nan 8.270 nan 0.000 0.433 407 V N 1.053 120.935 119.914 -0.054 0.000 2.261 407 V HA -0.277 3.858 4.120 0.025 0.000 0.246 407 V C 2.321 178.389 176.094 -0.044 0.000 1.047 407 V CA 1.626 63.868 62.300 -0.097 0.000 1.015 407 V CB -0.532 31.230 31.823 -0.103 0.000 0.642 407 V HN 0.314 nan 8.190 nan 0.000 0.446 408 M N -0.327 119.266 119.600 -0.012 0.000 2.202 408 M HA -0.161 4.334 4.480 0.025 0.000 0.262 408 M C 2.036 178.361 176.300 0.042 0.000 1.063 408 M CA 1.514 56.837 55.300 0.039 0.000 1.097 408 M CB -1.304 31.311 32.600 0.025 0.000 1.382 408 M HN 0.340 nan 8.290 nan 0.000 0.413 409 K N 0.002 120.415 120.400 0.020 0.000 2.057 409 K HA -0.031 4.304 4.320 0.025 0.000 0.206 409 K C 2.128 178.740 176.600 0.020 0.000 1.050 409 K CA 1.465 57.765 56.287 0.022 0.000 0.935 409 K CB -0.270 32.256 32.500 0.043 0.000 0.715 409 K HN 0.309 nan 8.250 nan 0.000 0.439 410 A N 0.857 123.685 122.820 0.014 0.000 1.930 410 A HA -0.213 4.122 4.320 0.025 0.000 0.217 410 A C 1.955 179.546 177.584 0.011 0.000 1.175 410 A CA 1.796 53.835 52.037 0.002 0.000 0.627 410 A CB -0.703 18.230 19.000 -0.111 0.000 0.815 410 A HN 0.397 nan 8.150 nan 0.000 0.443 411 H N -0.228 118.789 119.070 -0.087 0.000 2.389 411 H HA 0.034 4.605 4.556 0.025 0.000 0.299 411 H C 2.101 177.411 175.328 -0.030 0.000 1.081 411 H CA 2.533 58.528 56.048 -0.088 0.000 1.345 411 H CB -0.236 29.456 29.762 -0.116 0.000 1.393 411 H HN 0.477 nan 8.280 nan 0.000 0.520 412 E N 0.819 120.913 120.200 -0.177 0.000 2.107 412 E HA -0.051 4.314 4.350 0.025 0.000 0.191 412 E C 2.189 178.653 176.600 -0.227 0.000 0.982 412 E CA 1.041 57.299 56.400 -0.237 0.000 0.809 412 E CB -0.913 28.713 29.700 -0.123 0.000 0.756 412 E HN 0.444 nan 8.360 nan 0.000 0.459 413 L N -0.760 120.368 121.223 -0.158 0.000 2.083 413 L HA -0.032 4.323 4.340 0.025 0.000 0.209 413 L C 2.449 179.187 176.870 -0.220 0.000 1.083 413 L CA 2.038 56.754 54.840 -0.206 0.000 0.752 413 L CB -0.564 41.417 42.059 -0.131 0.000 0.899 413 L HN 0.525 nan 8.230 nan 0.000 0.433 414 Y N -0.492 119.648 120.300 -0.267 0.000 2.163 414 Y HA -0.231 4.334 4.550 0.025 0.000 0.288 414 Y C 2.538 178.289 175.900 -0.248 0.000 1.136 414 Y CA 1.821 59.785 58.100 -0.226 0.000 1.147 414 Y CB -0.058 38.312 38.460 -0.150 0.000 0.987 414 Y HN 0.259 nan 8.280 nan 0.000 0.509 415 Q N 0.640 120.387 119.800 -0.088 0.000 2.079 415 Q HA -0.202 4.153 4.340 0.025 0.000 0.200 415 Q C 2.279 178.141 176.000 -0.230 0.000 0.974 415 Q CA 1.647 57.356 55.803 -0.155 0.000 0.840 415 Q CB -0.476 28.094 28.738 -0.280 0.000 0.898 415 Q HN 0.497 nan 8.270 nan 0.000 0.430 416 K N 0.150 120.355 120.400 -0.324 0.000 2.020 416 K HA -0.187 4.148 4.320 0.025 0.000 0.212 416 K C 1.613 177.928 176.600 -0.474 0.000 1.050 416 K CA 1.437 57.464 56.287 -0.432 0.000 0.929 416 K CB -0.025 32.109 32.500 -0.611 0.000 0.714 416 K HN 0.317 nan 8.250 nan 0.000 0.443 417 H N -1.098 117.791 119.070 -0.303 0.000 2.539 417 H HA 0.119 4.690 4.556 0.025 0.000 0.267 417 H C 0.706 175.868 175.328 -0.276 0.000 0.982 417 H CA 0.767 56.633 56.048 -0.303 0.000 1.146 417 H CB 0.323 29.806 29.762 -0.466 0.000 1.382 417 H HN 0.523 nan 8.280 nan 0.000 0.577 418 G N 1.917 110.587 108.800 -0.217 0.000 2.371 418 G HA2 -0.277 3.698 3.960 0.025 0.000 0.299 418 G HA3 -0.277 3.698 3.960 0.025 0.000 0.299 418 G C 0.198 174.905 174.900 -0.322 0.000 1.014 418 G CA 0.242 45.207 45.100 -0.226 0.000 1.097 418 G HN 0.270 nan 8.290 nan 0.000 0.512 419 L N -0.717 120.137 121.223 -0.615 0.000 2.488 419 L HA 0.836 5.191 4.340 0.025 0.000 0.249 419 L C 1.378 177.835 176.870 -0.688 0.000 1.151 419 L CA -0.070 54.397 54.840 -0.622 0.000 0.806 419 L CB 0.973 42.649 42.059 -0.638 0.000 1.261 419 L HN 0.499 nan 8.230 nan 0.000 0.484 420 G N -1.251 107.349 108.800 -0.332 0.000 2.619 420 G HA2 0.499 4.474 3.960 0.025 0.000 0.146 420 G HA3 0.499 4.474 3.960 0.025 0.000 0.146 420 G C -1.387 173.516 174.900 0.006 0.000 1.192 420 G CA -0.038 45.027 45.100 -0.058 0.000 1.063 420 G HN 0.770 nan 8.290 nan 0.000 0.538 421 A N 0.066 122.901 122.820 0.024 0.000 2.520 421 A HA 0.524 4.859 4.320 0.025 0.000 0.235 421 A C 0.928 178.486 177.584 -0.043 0.000 1.065 421 A CA 0.398 52.442 52.037 0.011 0.000 0.764 421 A CB -0.015 19.016 19.000 0.051 0.000 1.002 421 A HN 0.831 nan 8.150 nan 0.000 0.502 422 R N 0.535 120.953 120.500 -0.136 0.000 2.623 422 R HA 0.194 4.549 4.340 0.025 0.000 0.271 422 R C -1.258 174.976 176.300 -0.110 0.000 1.043 422 R CA 0.499 56.436 56.100 -0.271 0.000 1.083 422 R CB 0.275 30.135 30.300 -0.734 0.000 0.974 422 R HN 0.741 nan 8.270 nan 0.000 0.436 423 D N 2.500 122.858 120.400 -0.070 0.000 2.319 423 D HA 0.132 4.787 4.640 0.025 0.000 0.237 423 D C -0.898 175.427 176.300 0.041 0.000 1.353 423 D CA -0.516 53.515 54.000 0.051 0.000 0.992 423 D CB 1.128 41.959 40.800 0.052 0.000 1.368 423 D HN 0.479 nan 8.370 nan 0.000 0.564 424 D N 1.940 122.392 120.400 0.088 0.000 2.363 424 D HA 0.097 4.752 4.640 0.025 0.000 0.220 424 D C 1.857 178.167 176.300 0.017 0.000 0.994 424 D CA 0.609 54.646 54.000 0.062 0.000 0.890 424 D CB 0.334 41.207 40.800 0.121 0.000 0.906 424 D HN 0.481 nan 8.370 nan 0.000 0.530 425 A N 0.714 123.611 122.820 0.128 0.000 2.014 425 A HA -0.098 4.237 4.320 0.025 0.000 0.218 425 A C 2.022 179.656 177.584 0.084 0.000 1.163 425 A CA 0.635 52.803 52.037 0.218 0.000 0.652 425 A CB -0.372 18.858 19.000 0.383 0.000 0.808 425 A HN 0.129 nan 8.150 nan 0.000 0.449 426 M N 0.399 120.031 119.600 0.052 0.000 2.082 426 M HA -0.169 4.326 4.480 0.025 0.000 0.258 426 M C 2.099 178.403 176.300 0.007 0.000 1.071 426 M CA 2.388 57.701 55.300 0.022 0.000 1.103 426 M CB -1.494 31.129 32.600 0.038 0.000 1.307 426 M HN 0.370 nan 8.290 nan 0.000 0.409 427 G N 0.490 109.323 108.800 0.056 0.000 2.440 427 G HA2 -0.236 3.739 3.960 0.025 0.000 0.218 427 G HA3 -0.236 3.739 3.960 0.025 0.000 0.218 427 G C 1.417 176.338 174.900 0.034 0.000 1.154 427 G CA 0.970 46.159 45.100 0.149 0.000 0.767 427 G HN 0.442 nan 8.290 nan 0.000 0.552 428 M N 0.658 120.149 119.600 -0.182 0.000 2.260 428 M HA -0.085 4.410 4.480 0.025 0.000 0.261 428 M C 2.522 178.733 176.300 -0.148 0.000 1.066 428 M CA 0.833 55.917 55.300 -0.360 0.000 1.082 428 M CB -0.999 30.986 32.600 -1.024 0.000 1.388 428 M HN 0.227 nan 8.290 nan 0.000 0.419 429 Q N -0.630 119.092 119.800 -0.130 0.000 2.181 429 Q HA -0.150 4.205 4.340 0.025 0.000 0.205 429 Q C 1.834 177.695 176.000 -0.232 0.000 0.980 429 Q CA 1.678 57.371 55.803 -0.182 0.000 0.862 429 Q CB -0.774 27.754 28.738 -0.350 0.000 0.905 429 Q HN 0.640 nan 8.270 nan 0.000 0.429 430 Y N -0.379 119.928 120.300 0.011 0.000 2.519 430 Y HA 0.012 4.576 4.550 0.025 0.000 0.287 430 Y C 2.082 177.981 175.900 -0.001 0.000 1.128 430 Y CA 0.244 58.350 58.100 0.010 0.000 1.282 430 Y CB 0.175 38.642 38.460 0.011 0.000 1.027 430 Y HN -0.002 nan 8.280 nan 0.000 0.551 431 L N -0.853 120.424 121.223 0.091 0.000 2.269 431 L HA 0.169 4.524 4.340 0.025 0.000 0.200 431 L C 0.265 177.163 176.870 0.048 0.000 1.069 431 L CA 0.664 55.529 54.840 0.041 0.000 0.804 431 L CB 0.304 42.345 42.059 -0.030 0.000 0.987 431 L HN 0.002 nan 8.230 nan 0.000 0.468 432 I N 0.647 121.252 120.570 0.059 0.000 2.521 432 I HA 0.272 4.457 4.170 0.025 0.000 0.277 432 I C -2.471 173.732 176.117 0.144 0.000 1.054 432 I CA -1.838 59.539 61.300 0.128 0.000 1.117 432 I CB 1.698 39.844 38.000 0.244 0.000 1.217 432 I HN -0.248 nan 8.210 nan 0.000 0.469 433 P HA 0.006 nan 4.420 nan 0.000 0.260 433 P C 1.003 178.352 177.300 0.082 0.000 1.172 433 P CA 1.002 64.134 63.100 0.054 0.000 0.760 433 P CB 0.546 32.267 31.700 0.036 0.000 0.773 434 G N 1.949 110.796 108.800 0.077 0.000 2.162 434 G HA2 -0.267 3.708 3.960 0.025 0.000 0.260 434 G HA3 -0.267 3.708 3.960 0.025 0.000 0.260 434 G C 0.030 175.002 174.900 0.121 0.000 0.976 434 G CA -0.317 44.828 45.100 0.075 0.000 0.655 434 G HN 0.577 nan 8.290 nan 0.000 0.533 435 W N 2.618 123.915 121.300 -0.004 0.000 2.409 435 W HA 0.388 5.063 4.660 0.024 0.000 0.338 435 W C 0.998 177.540 176.519 0.038 0.000 1.273 435 W CA 1.251 58.607 57.345 0.019 0.000 1.299 435 W CB 0.477 29.952 29.460 0.025 0.000 1.192 435 W HN 0.615 nan 8.180 nan 0.000 0.565 436 T N 4.089 118.162 114.554 -0.801 0.000 2.916 436 T HA 0.454 4.819 4.350 0.025 0.000 0.292 436 T C -0.892 172.976 174.700 -1.387 0.000 1.055 436 T CA -1.040 60.617 62.100 -0.738 0.000 1.009 436 T CB 1.390 70.051 68.868 -0.344 0.000 1.118 436 T HN 0.385 nan 8.240 nan 0.000 0.497 437 F N 2.072 121.488 119.950 -0.890 0.000 2.484 437 F HA 0.507 5.048 4.527 0.024 0.000 0.360 437 F C -0.048 175.551 175.800 -0.334 0.000 1.101 437 F CA -0.559 57.109 58.000 -0.553 0.000 1.251 437 F CB 0.530 39.472 39.000 -0.097 0.000 1.132 437 F HN 0.683 nan 8.300 nan 0.000 0.570 438 D N 5.542 125.354 120.400 -0.980 0.000 2.402 438 D HA 0.087 4.742 4.640 0.025 0.000 0.252 438 D C 0.327 176.095 176.300 -0.887 0.000 1.294 438 D CA -0.396 53.127 54.000 -0.796 0.000 0.948 438 D CB 0.459 41.012 40.800 -0.411 0.000 1.202 438 D HN 0.657 nan 8.370 nan 0.000 0.561 439 N N 2.715 120.797 118.700 -1.030 0.000 2.609 439 N HA -0.136 4.619 4.740 0.025 0.000 0.190 439 N C 0.160 175.543 175.510 -0.212 0.000 1.157 439 N CA 0.513 53.243 53.050 -0.532 0.000 0.918 439 N CB 0.212 38.547 38.487 -0.254 0.000 0.978 439 N HN 0.205 nan 8.380 nan 0.000 0.448 440 K N 0.050 120.330 120.400 -0.200 0.000 2.676 440 K HA 0.228 4.563 4.320 0.025 0.000 0.205 440 K C -0.498 176.083 176.600 -0.032 0.000 1.084 440 K CA -0.157 56.084 56.287 -0.076 0.000 1.057 440 K CB 1.190 33.654 32.500 -0.060 0.000 0.791 440 K HN 0.202 nan 8.250 nan 0.000 0.484 441 R N 1.477 121.951 120.500 -0.044 0.000 2.585 441 R HA 0.240 4.595 4.340 0.025 0.000 0.288 441 R C -2.985 173.357 176.300 0.070 0.000 1.194 441 R CA -1.480 54.627 56.100 0.013 0.000 1.006 441 R CB 1.705 31.983 30.300 -0.037 0.000 1.229 441 R HN -0.173 nan 8.270 nan 0.000 0.412 442 P HA -0.124 nan 4.420 nan 0.000 0.263 442 P C 1.116 178.540 177.300 0.206 0.000 1.168 442 P CA -0.049 63.150 63.100 0.165 0.000 0.759 442 P CB 0.408 32.204 31.700 0.160 0.000 0.782 443 C N 3.187 122.657 119.300 0.283 0.000 2.396 443 C HA -0.178 4.297 4.460 0.025 0.000 0.277 443 C C 2.025 177.240 174.990 0.374 0.000 1.231 443 C CA 1.042 60.333 59.018 0.454 0.000 1.775 443 C CB -1.591 26.339 27.740 0.317 0.000 2.036 443 C HN 0.422 nan 8.230 nan 0.000 0.484 444 M N 0.996 120.697 119.600 0.169 0.000 2.558 444 M HA 0.209 4.704 4.480 0.025 0.000 0.255 444 M C 0.809 177.173 176.300 0.107 0.000 1.113 444 M CA 0.443 55.806 55.300 0.105 0.000 1.097 444 M CB -0.779 31.826 32.600 0.007 0.000 1.426 444 M HN 0.246 nan 8.290 nan 0.000 0.488 445 V N 3.401 123.383 119.914 0.113 0.000 2.326 445 V HA 0.159 4.294 4.120 0.025 0.000 0.249 445 V C 0.451 176.594 176.094 0.081 0.000 1.114 445 V CA -0.023 62.322 62.300 0.075 0.000 1.028 445 V CB -0.630 31.229 31.823 0.061 0.000 1.170 445 V HN 0.263 nan 8.190 nan 0.000 0.494 446 R N 0.000 120.548 120.500 0.080 0.000 2.786 446 R HA 0.000 4.355 4.340 0.025 0.000 0.208 446 R CA 0.000 56.139 56.100 0.065 0.000 0.921 446 R CB 0.000 30.375 30.300 0.124 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535