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 3is4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH AXXXXXXYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.640 174.600 0.066 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.241 63.200 0.068 0.000 0.593 2 Q N 1.544 121.368 119.800 0.041 0.000 2.084 2 Q HA 0.070 4.412 4.340 0.004 0.000 0.202 2 Q C 1.810 177.850 176.000 0.065 0.000 0.978 2 Q CA 2.213 58.055 55.803 0.064 0.000 0.844 2 Q CB -0.481 28.262 28.738 0.010 0.000 0.898 2 Q HN 0.753 nan 8.270 nan 0.000 0.426 3 L N -0.365 120.870 121.223 0.021 0.000 1.990 3 L HA -0.217 4.125 4.340 0.004 0.000 0.213 3 L C 2.114 179.000 176.870 0.026 0.000 1.072 3 L CA 1.860 56.704 54.840 0.007 0.000 0.755 3 L CB -0.630 41.425 42.059 -0.007 0.000 0.889 3 L HN 0.338 nan 8.230 nan 0.000 0.432 4 A N -1.208 121.639 122.820 0.045 0.000 1.940 4 A HA -0.332 3.990 4.320 0.004 0.000 0.219 4 A C 2.054 179.685 177.584 0.077 0.000 1.176 4 A CA 1.988 54.055 52.037 0.050 0.000 0.631 4 A CB -1.008 18.023 19.000 0.053 0.000 0.814 4 A HN 0.734 nan 8.150 nan 0.000 0.446 5 H N 0.524 119.602 119.070 0.014 0.000 2.357 5 H HA -0.071 4.488 4.556 0.004 0.000 0.301 5 H C 1.952 177.288 175.328 0.012 0.000 1.082 5 H CA 1.858 57.921 56.048 0.026 0.000 1.342 5 H CB -0.089 29.704 29.762 0.052 0.000 1.389 5 H HN 0.423 nan 8.280 nan 0.000 0.511 6 N N 0.454 119.155 118.700 0.001 0.000 2.149 6 N HA -0.146 4.596 4.740 0.004 0.000 0.188 6 N C 2.022 177.481 175.510 -0.084 0.000 1.019 6 N CA 1.285 54.297 53.050 -0.063 0.000 0.857 6 N CB -0.402 38.059 38.487 -0.043 0.000 0.997 6 N HN 0.417 nan 8.380 nan 0.000 0.426 7 L N 0.447 121.636 121.223 -0.057 0.000 2.187 7 L HA -0.131 4.211 4.340 0.004 0.000 0.213 7 L C 2.117 178.950 176.870 -0.060 0.000 1.100 7 L CA 1.573 56.386 54.840 -0.045 0.000 0.765 7 L CB -0.930 41.115 42.059 -0.023 0.000 0.904 7 L HN 0.339 nan 8.230 nan 0.000 0.437 8 T N -3.276 111.215 114.554 -0.105 0.000 3.060 8 T HA 0.229 4.581 4.350 0.004 0.000 0.249 8 T C 0.682 175.308 174.700 -0.124 0.000 1.079 8 T CA -0.240 61.798 62.100 -0.104 0.000 1.013 8 T CB -0.137 68.663 68.868 -0.114 0.000 0.975 8 T HN 0.037 nan 8.240 nan 0.000 0.518 9 L N 1.866 122.997 121.223 -0.153 0.000 2.418 9 L HA 0.560 4.903 4.340 0.004 0.000 0.265 9 L C 0.364 177.193 176.870 -0.068 0.000 1.143 9 L CA -0.629 54.134 54.840 -0.128 0.000 0.809 9 L CB 1.301 43.279 42.059 -0.135 0.000 1.124 9 L HN 0.165 nan 8.230 nan 0.000 0.456 10 S N 1.333 117.002 115.700 -0.052 0.000 2.614 10 S HA 0.363 4.836 4.470 0.004 0.000 0.288 10 S C 0.540 175.061 174.600 -0.132 0.000 1.137 10 S CA -0.851 57.322 58.200 -0.045 0.000 0.992 10 S CB 1.209 64.446 63.200 0.062 0.000 1.026 10 S HN 0.554 nan 8.310 nan 0.000 0.486 11 I N 1.478 121.840 120.570 -0.346 0.000 3.176 11 I HA 0.167 4.340 4.170 0.004 0.000 0.275 11 I C 0.379 176.191 176.117 -0.509 0.000 1.298 11 I CA 1.024 62.049 61.300 -0.458 0.000 1.445 11 I CB -0.402 37.263 38.000 -0.558 0.000 1.075 11 I HN 0.496 nan 8.210 nan 0.000 0.482 12 F N 0.667 120.626 119.950 0.015 0.000 2.727 12 F HA 0.302 4.831 4.527 0.002 0.000 0.302 12 F C 0.750 176.559 175.800 0.015 0.000 1.097 12 F CA -0.679 57.330 58.000 0.015 0.000 1.330 12 F CB -0.654 38.353 39.000 0.012 0.000 1.084 12 F HN -0.019 nan 8.300 nan 0.000 0.578 13 D N 1.920 122.388 120.400 0.112 0.000 2.382 13 D HA 0.150 4.792 4.640 0.004 0.000 0.240 13 D C -1.996 174.337 176.300 0.056 0.000 1.146 13 D CA -1.138 52.908 54.000 0.076 0.000 0.897 13 D CB 0.355 41.182 40.800 0.045 0.000 1.197 13 D HN -0.024 nan 8.370 nan 0.000 0.432 14 P HA 0.046 nan 4.420 nan 0.000 0.271 14 P C -0.263 177.057 177.300 0.033 0.000 1.218 14 P CA -0.511 62.617 63.100 0.046 0.000 0.780 14 P CB 0.513 32.242 31.700 0.048 0.000 0.901 15 V N -0.036 119.892 119.914 0.024 0.000 3.319 15 V HA 0.515 4.637 4.120 0.004 0.000 0.303 15 V C 0.495 176.592 176.094 0.005 0.000 1.094 15 V CA -0.921 61.382 62.300 0.005 0.000 1.106 15 V CB -0.515 31.303 31.823 -0.007 0.000 1.099 15 V HN 0.679 nan 8.190 nan 0.000 0.476 16 A N 1.586 124.384 122.820 -0.037 0.000 2.406 16 A HA 0.229 4.551 4.320 0.004 0.000 0.243 16 A C 1.089 178.679 177.584 0.010 0.000 1.082 16 A CA 0.194 52.201 52.037 -0.050 0.000 0.786 16 A CB -0.598 18.256 19.000 -0.244 0.000 1.029 16 A HN 1.186 nan 8.150 nan 0.000 0.495 17 N N -0.680 118.099 118.700 0.132 0.000 2.449 17 N HA 0.166 4.908 4.740 0.004 0.000 0.191 17 N C -0.392 175.335 175.510 0.362 0.000 1.161 17 N CA 0.285 53.471 53.050 0.228 0.000 0.863 17 N CB -0.164 38.481 38.487 0.263 0.000 0.980 17 N HN 0.733 nan 8.380 nan 0.000 0.458 18 Y N -2.200 118.144 120.300 0.075 0.000 2.552 18 Y HA 0.469 5.021 4.550 0.003 0.000 0.337 18 Y C -1.220 174.691 175.900 0.019 0.000 1.094 18 Y CA -1.679 56.461 58.100 0.067 0.000 1.028 18 Y CB 1.090 39.525 38.460 -0.042 0.000 1.321 18 Y HN -0.201 nan 8.280 nan 0.000 0.456 19 R N 2.332 122.851 120.500 0.032 0.000 2.255 19 R HA 0.738 5.080 4.340 0.004 0.000 0.326 19 R C -0.036 176.278 176.300 0.025 0.000 0.986 19 R CA 0.218 56.277 56.100 -0.069 0.000 0.847 19 R CB 1.543 31.833 30.300 -0.017 0.000 1.111 19 R HN 1.051 nan 8.270 nan 0.000 0.452 20 A N 4.346 127.131 122.820 -0.058 0.000 1.903 20 A HA 0.185 4.507 4.320 0.004 0.000 0.213 20 A C 0.926 178.511 177.584 0.002 0.000 1.185 20 A CA 0.900 52.961 52.037 0.040 0.000 0.628 20 A CB -0.227 18.777 19.000 0.007 0.000 0.830 20 A HN 0.777 nan 8.150 nan 0.000 0.446 21 A N 0.334 123.123 122.820 -0.051 0.000 2.425 21 A HA 0.529 4.851 4.320 0.004 0.000 0.242 21 A C 0.206 177.779 177.584 -0.018 0.000 1.077 21 A CA -0.222 51.783 52.037 -0.052 0.000 0.781 21 A CB 0.191 19.137 19.000 -0.091 0.000 1.020 21 A HN 0.373 nan 8.150 nan 0.000 0.494 22 R N 0.603 121.097 120.500 -0.011 0.000 2.562 22 R HA 0.545 4.888 4.340 0.004 0.000 0.298 22 R C -1.250 175.056 176.300 0.010 0.000 0.961 22 R CA -0.454 55.653 56.100 0.012 0.000 0.881 22 R CB 1.356 31.671 30.300 0.026 0.000 1.159 22 R HN 0.675 nan 8.270 nan 0.000 0.450 23 I N 3.962 124.546 120.570 0.023 0.000 2.354 23 I HA 0.391 4.564 4.170 0.004 0.000 0.292 23 I C 0.220 176.367 176.117 0.049 0.000 0.989 23 I CA -0.510 60.805 61.300 0.026 0.000 1.188 23 I CB 1.255 39.269 38.000 0.023 0.000 1.342 23 I HN 0.311 nan 8.210 nan 0.000 0.457 24 I N 5.535 126.141 120.570 0.060 0.000 2.359 24 I HA 0.362 4.534 4.170 0.004 0.000 0.294 24 I C -0.664 175.508 176.117 0.092 0.000 0.987 24 I CA -0.373 60.987 61.300 0.099 0.000 1.225 24 I CB 1.356 39.446 38.000 0.149 0.000 1.366 24 I HN 0.523 nan 8.210 nan 0.000 0.466 25 C N 3.846 123.203 119.300 0.095 0.000 2.369 25 C HA 0.423 4.885 4.460 0.004 0.000 0.322 25 C C 0.539 175.591 174.990 0.103 0.000 1.258 25 C CA -0.621 58.448 59.018 0.086 0.000 1.487 25 C CB 1.099 28.881 27.740 0.069 0.000 2.165 25 C HN 0.690 nan 8.230 nan 0.000 0.483 26 T N 5.082 119.701 114.554 0.109 0.000 2.814 26 T HA 0.303 4.656 4.350 0.004 0.000 0.297 26 T C 0.338 175.109 174.700 0.119 0.000 0.956 26 T CA -0.070 62.107 62.100 0.128 0.000 1.123 26 T CB 0.089 69.038 68.868 0.135 0.000 0.902 26 T HN 0.353 nan 8.240 nan 0.000 0.528 27 I N 3.014 123.667 120.570 0.137 0.000 2.472 27 I HA 0.640 4.812 4.170 0.004 0.000 0.290 27 I C 0.971 177.196 176.117 0.180 0.000 1.016 27 I CA -0.181 61.197 61.300 0.130 0.000 1.348 27 I CB 0.708 38.773 38.000 0.109 0.000 1.417 27 I HN 0.818 nan 8.210 nan 0.000 0.521 28 G N 5.686 114.581 108.800 0.158 0.000 2.731 28 G HA2 0.455 4.418 3.960 0.004 0.000 0.309 28 G HA3 0.455 4.418 3.960 0.004 0.000 0.309 28 G C -2.599 172.407 174.900 0.176 0.000 1.273 28 G CA -0.378 44.849 45.100 0.211 0.000 0.798 28 G HN 0.265 nan 8.290 nan 0.000 0.509 29 P HA -0.078 nan 4.420 nan 0.000 0.216 29 P C 2.025 179.366 177.300 0.068 0.000 1.154 29 P CA 2.067 65.236 63.100 0.115 0.000 0.865 29 P CB 0.122 31.866 31.700 0.073 0.000 0.789 30 S N -1.601 114.133 115.700 0.056 0.000 2.442 30 S HA -0.081 4.391 4.470 0.004 0.000 0.236 30 S C 1.445 176.064 174.600 0.032 0.000 1.007 30 S CA 1.813 60.032 58.200 0.033 0.000 0.965 30 S CB -0.864 62.348 63.200 0.020 0.000 0.773 30 S HN 0.410 nan 8.310 nan 0.000 0.504 31 T N -2.617 111.963 114.554 0.044 0.000 3.130 31 T HA 0.273 4.625 4.350 0.004 0.000 0.288 31 T C 1.047 175.761 174.700 0.024 0.000 0.936 31 T CA -0.368 61.753 62.100 0.036 0.000 0.897 31 T CB 0.001 68.897 68.868 0.045 0.000 1.178 31 T HN 0.159 nan 8.240 nan 0.000 0.543 32 Q N 2.260 122.069 119.800 0.015 0.000 2.230 32 Q HA 0.036 4.379 4.340 0.004 0.000 0.202 32 Q C 1.124 177.100 176.000 -0.041 0.000 0.963 32 Q CA 0.738 56.520 55.803 -0.036 0.000 0.866 32 Q CB 0.034 28.707 28.738 -0.109 0.000 0.931 32 Q HN 0.708 nan 8.270 nan 0.000 0.452 33 S N -0.853 114.836 115.700 -0.019 0.000 2.584 33 S HA 0.031 4.503 4.470 0.004 0.000 0.270 33 S C 1.420 176.014 174.600 -0.011 0.000 1.346 33 S CA -0.106 58.084 58.200 -0.017 0.000 1.018 33 S CB 1.321 64.517 63.200 -0.006 0.000 0.899 33 S HN 0.241 nan 8.310 nan 0.000 0.542 34 V N -0.432 119.476 119.914 -0.011 0.000 2.392 34 V HA -0.111 4.012 4.120 0.004 0.000 0.249 34 V C 2.255 178.350 176.094 0.002 0.000 1.059 34 V CA 1.890 64.187 62.300 -0.005 0.000 1.051 34 V CB -1.166 30.653 31.823 -0.006 0.000 0.658 34 V HN 0.847 nan 8.190 nan 0.000 0.455 35 E N 1.065 121.267 120.200 0.003 0.000 2.106 35 E HA -0.055 4.297 4.350 0.004 0.000 0.192 35 E C 2.415 179.022 176.600 0.012 0.000 0.984 35 E CA 1.643 58.048 56.400 0.008 0.000 0.806 35 E CB -0.528 29.177 29.700 0.007 0.000 0.750 35 E HN 0.739 nan 8.360 nan 0.000 0.458 36 A N 0.993 123.819 122.820 0.011 0.000 1.930 36 A HA -0.100 4.222 4.320 0.004 0.000 0.217 36 A C 2.367 179.963 177.584 0.020 0.000 1.175 36 A CA 0.863 52.910 52.037 0.016 0.000 0.627 36 A CB -0.616 18.394 19.000 0.016 0.000 0.815 36 A HN 0.163 nan 8.150 nan 0.000 0.443 37 L N -0.522 120.710 121.223 0.016 0.000 2.046 37 L HA -0.196 4.146 4.340 0.004 0.000 0.208 37 L C 2.577 179.460 176.870 0.020 0.000 1.077 37 L CA 1.529 56.380 54.840 0.018 0.000 0.747 37 L CB -0.418 41.647 42.059 0.011 0.000 0.896 37 L HN 0.322 nan 8.230 nan 0.000 0.432 38 K N 0.039 120.449 120.400 0.017 0.000 2.063 38 K HA -0.149 4.173 4.320 0.004 0.000 0.208 38 K C 2.139 178.754 176.600 0.025 0.000 1.048 38 K CA 1.461 57.760 56.287 0.019 0.000 0.928 38 K CB -0.563 31.946 32.500 0.016 0.000 0.713 38 K HN 0.434 nan 8.250 nan 0.000 0.442 39 G N 1.539 110.354 108.800 0.025 0.000 2.440 39 G HA2 -0.241 3.722 3.960 0.004 0.000 0.218 39 G HA3 -0.241 3.722 3.960 0.004 0.000 0.218 39 G C 1.444 176.366 174.900 0.036 0.000 1.154 39 G CA 0.494 45.612 45.100 0.030 0.000 0.767 39 G HN 0.062 nan 8.290 nan 0.000 0.552 40 L N 0.670 121.915 121.223 0.036 0.000 2.017 40 L HA 0.079 4.421 4.340 0.004 0.000 0.208 40 L C 2.874 179.769 176.870 0.041 0.000 1.073 40 L CA 1.057 55.921 54.840 0.041 0.000 0.745 40 L CB -0.649 41.434 42.059 0.041 0.000 0.894 40 L HN 0.237 nan 8.230 nan 0.000 0.432 41 I N -1.107 119.485 120.570 0.037 0.000 2.127 41 I HA -0.387 3.785 4.170 0.004 0.000 0.241 41 I C 2.467 178.609 176.117 0.042 0.000 1.075 41 I CA 1.396 62.719 61.300 0.038 0.000 1.334 41 I CB -0.373 37.647 38.000 0.033 0.000 1.040 41 I HN 0.374 nan 8.210 nan 0.000 0.405 42 Q N 0.067 119.890 119.800 0.039 0.000 2.226 42 Q HA -0.155 4.187 4.340 0.004 0.000 0.204 42 Q C 2.334 178.359 176.000 0.043 0.000 0.975 42 Q CA 1.602 57.428 55.803 0.039 0.000 0.866 42 Q CB -0.081 28.677 28.738 0.034 0.000 0.915 42 Q HN 0.449 nan 8.270 nan 0.000 0.440 43 S N -1.139 114.588 115.700 0.045 0.000 2.428 43 S HA 0.026 4.498 4.470 0.004 0.000 0.230 43 S C 1.252 175.882 174.600 0.050 0.000 1.014 43 S CA 0.961 59.190 58.200 0.049 0.000 0.957 43 S CB 0.461 63.692 63.200 0.053 0.000 0.784 43 S HN 0.644 nan 8.310 nan 0.000 0.499 44 G N 0.730 109.560 108.800 0.049 0.000 2.456 44 G HA2 -0.127 3.835 3.960 0.004 0.000 0.208 44 G HA3 -0.127 3.835 3.960 0.004 0.000 0.208 44 G C -0.035 174.893 174.900 0.047 0.000 1.004 44 G CA -0.326 44.803 45.100 0.048 0.000 0.791 44 G HN 0.362 nan 8.290 nan 0.000 0.537 45 M N 1.544 121.172 119.600 0.048 0.000 2.219 45 M HA 0.532 5.014 4.480 0.004 0.000 0.353 45 M C 0.975 177.304 176.300 0.049 0.000 1.304 45 M CA 0.655 55.984 55.300 0.048 0.000 1.115 45 M CB 0.928 33.556 32.600 0.048 0.000 1.664 45 M HN -0.030 nan 8.290 nan 0.000 0.459 46 S N 3.181 118.912 115.700 0.051 0.000 2.524 46 S HA 0.240 4.712 4.470 0.004 0.000 0.222 46 S C -0.286 174.343 174.600 0.048 0.000 1.040 46 S CA -0.336 57.894 58.200 0.050 0.000 0.915 46 S CB 0.613 63.844 63.200 0.052 0.000 0.831 46 S HN 0.638 nan 8.310 nan 0.000 0.492 47 V N 1.653 121.602 119.914 0.059 0.000 2.623 47 V HA 0.747 4.869 4.120 0.004 0.000 0.304 47 V C -0.704 175.427 176.094 0.062 0.000 1.054 47 V CA -1.190 61.148 62.300 0.063 0.000 0.882 47 V CB 1.423 33.313 31.823 0.112 0.000 1.002 47 V HN 0.229 nan 8.190 nan 0.000 0.424 48 A N 4.611 127.452 122.820 0.035 0.000 2.252 48 A HA 0.703 5.025 4.320 0.004 0.000 0.309 48 A C 0.065 177.662 177.584 0.022 0.000 1.285 48 A CA -0.479 51.582 52.037 0.039 0.000 0.900 48 A CB 0.317 19.334 19.000 0.028 0.000 1.157 48 A HN 0.878 nan 8.150 nan 0.000 0.536 49 R N 3.348 123.887 120.500 0.066 0.000 2.297 49 R HA 0.572 4.914 4.340 0.004 0.000 0.308 49 R C -0.849 175.509 176.300 0.098 0.000 1.029 49 R CA -0.283 55.848 56.100 0.053 0.000 0.929 49 R CB 0.545 30.954 30.300 0.182 0.000 1.046 49 R HN 0.749 nan 8.270 nan 0.000 0.461 50 M N 3.939 123.587 119.600 0.080 0.000 2.101 50 M HA 0.192 4.674 4.480 0.004 0.000 0.340 50 M C -0.341 176.089 176.300 0.216 0.000 1.057 50 M CA -0.785 54.633 55.300 0.196 0.000 0.984 50 M CB 1.541 34.286 32.600 0.242 0.000 1.560 50 M HN 0.446 nan 8.290 nan 0.000 0.435 51 N N 2.566 121.421 118.700 0.257 0.000 2.415 51 N HA 0.135 4.877 4.740 0.004 0.000 0.250 51 N C -0.353 175.290 175.510 0.222 0.000 1.127 51 N CA -0.014 53.172 53.050 0.227 0.000 0.945 51 N CB 0.207 38.816 38.487 0.203 0.000 1.196 51 N HN 0.473 nan 8.380 nan 0.000 0.499 52 F N 1.224 121.125 119.950 -0.081 0.000 2.816 52 F HA 0.076 4.606 4.527 0.004 0.000 0.302 52 F C 2.094 177.888 175.800 -0.011 0.000 1.178 52 F CA 0.172 58.133 58.000 -0.064 0.000 1.421 52 F CB -0.070 38.861 39.000 -0.115 0.000 1.114 52 F HN 0.443 nan 8.300 nan 0.000 0.573 53 S N -1.591 114.116 115.700 0.011 0.000 2.423 53 S HA -0.076 4.396 4.470 0.004 0.000 0.231 53 S C 0.264 174.629 174.600 -0.391 0.000 1.014 53 S CA 0.859 58.919 58.200 -0.232 0.000 0.965 53 S CB -0.365 62.590 63.200 -0.408 0.000 0.785 53 S HN 0.438 nan 8.310 nan 0.000 0.495 54 H N -1.270 117.844 119.070 0.074 0.000 2.894 54 H HA 0.597 5.155 4.556 0.004 0.000 0.368 54 H C 0.272 175.567 175.328 -0.056 0.000 1.181 54 H CA -0.327 55.713 56.048 -0.013 0.000 1.146 54 H CB 1.487 31.217 29.762 -0.053 0.000 1.839 54 H HN 0.239 nan 8.280 nan 0.000 0.557 55 G N 0.588 109.330 108.800 -0.097 0.000 2.716 55 G HA2 -0.072 3.890 3.960 0.004 0.000 0.686 55 G HA3 -0.072 3.890 3.960 0.004 0.000 0.686 55 G C -0.136 174.631 174.900 -0.222 0.000 1.337 55 G CA -0.360 44.510 45.100 -0.382 0.000 0.829 55 G HN 0.893 nan 8.290 nan 0.000 0.599 56 S N 0.081 115.661 115.700 -0.199 0.000 2.707 56 S HA 0.541 5.013 4.470 0.004 0.000 0.276 56 S C 1.205 175.785 174.600 -0.034 0.000 1.179 56 S CA 0.294 58.440 58.200 -0.090 0.000 0.992 56 S CB 1.184 64.336 63.200 -0.079 0.000 1.030 56 S HN 0.764 nan 8.310 nan 0.000 0.554 57 H N 0.014 118.938 119.070 -0.243 0.000 2.387 57 H HA -0.132 4.427 4.556 0.004 0.000 0.299 57 H C 2.156 177.378 175.328 -0.176 0.000 1.099 57 H CA 1.779 57.566 56.048 -0.434 0.000 1.315 57 H CB 0.057 29.363 29.762 -0.760 0.000 1.380 57 H HN 0.859 nan 8.280 nan 0.000 0.513 58 E N 0.614 120.835 120.200 0.035 0.000 2.077 58 E HA -0.235 4.117 4.350 0.004 0.000 0.193 58 E C 1.990 178.619 176.600 0.048 0.000 0.989 58 E CA 0.992 57.426 56.400 0.057 0.000 0.800 58 E CB -0.148 29.573 29.700 0.036 0.000 0.746 58 E HN 0.469 nan 8.360 nan 0.000 0.452 59 Y N 0.766 120.985 120.300 -0.136 0.000 2.145 59 Y HA -0.254 4.298 4.550 0.004 0.000 0.286 59 Y C 2.238 178.021 175.900 -0.195 0.000 1.145 59 Y CA 2.228 60.197 58.100 -0.218 0.000 1.148 59 Y CB -0.192 38.038 38.460 -0.384 0.000 0.981 59 Y HN 0.211 nan 8.280 nan 0.000 0.507 60 H N -0.896 118.207 119.070 0.054 0.000 2.462 60 H HA -0.104 4.454 4.556 0.004 0.000 0.292 60 H C 2.044 177.459 175.328 0.145 0.000 1.049 60 H CA 1.429 57.513 56.048 0.060 0.000 1.334 60 H CB -0.204 29.575 29.762 0.028 0.000 1.404 60 H HN 0.387 nan 8.280 nan 0.000 0.544 61 Q N 0.786 120.764 119.800 0.297 0.000 2.084 61 Q HA -0.098 4.244 4.340 0.004 0.000 0.202 61 Q C 2.050 178.095 176.000 0.075 0.000 0.978 61 Q CA 1.997 57.950 55.803 0.250 0.000 0.844 61 Q CB -0.208 28.695 28.738 0.275 0.000 0.898 61 Q HN 0.321 nan 8.270 nan 0.000 0.426 62 T N -0.411 114.129 114.554 -0.024 0.000 2.746 62 T HA -0.136 4.216 4.350 0.004 0.000 0.267 62 T C 1.724 176.359 174.700 -0.109 0.000 1.039 62 T CA 1.701 63.743 62.100 -0.097 0.000 1.142 62 T CB -0.642 68.113 68.868 -0.190 0.000 0.866 62 T HN 0.383 nan 8.240 nan 0.000 0.444 63 T N 2.364 116.832 114.554 -0.142 0.000 2.622 63 T HA -0.045 4.308 4.350 0.004 0.000 0.266 63 T C 1.992 176.690 174.700 -0.004 0.000 1.047 63 T CA 1.182 63.241 62.100 -0.069 0.000 1.159 63 T CB -0.543 68.326 68.868 0.002 0.000 0.863 63 T HN 0.305 nan 8.240 nan 0.000 0.422 64 I N 1.588 122.180 120.570 0.037 0.000 2.118 64 I HA -0.268 3.905 4.170 0.004 0.000 0.241 64 I C 2.460 178.573 176.117 -0.008 0.000 1.070 64 I CA 1.235 62.546 61.300 0.017 0.000 1.327 64 I CB -0.458 37.553 38.000 0.018 0.000 1.034 64 I HN 0.200 nan 8.210 nan 0.000 0.405 65 N N 0.987 119.684 118.700 -0.005 0.000 2.120 65 N HA -0.164 4.579 4.740 0.004 0.000 0.188 65 N C 1.569 177.068 175.510 -0.018 0.000 1.024 65 N CA 1.361 54.403 53.050 -0.013 0.000 0.852 65 N CB -0.690 37.794 38.487 -0.007 0.000 1.003 65 N HN 0.350 nan 8.380 nan 0.000 0.424 66 N N 0.368 119.054 118.700 -0.024 0.000 2.244 66 N HA -0.043 4.700 4.740 0.004 0.000 0.183 66 N C 1.831 177.331 175.510 -0.016 0.000 1.016 66 N CA 0.341 53.376 53.050 -0.024 0.000 0.866 66 N CB -0.444 38.021 38.487 -0.036 0.000 0.980 66 N HN 0.031 nan 8.380 nan 0.000 0.430 67 V N 1.343 121.249 119.914 -0.014 0.000 2.261 67 V HA -0.201 3.922 4.120 0.004 0.000 0.246 67 V C 2.282 178.368 176.094 -0.013 0.000 1.047 67 V CA 1.562 63.856 62.300 -0.009 0.000 1.015 67 V CB -0.367 31.453 31.823 -0.006 0.000 0.642 67 V HN 0.242 nan 8.190 nan 0.000 0.446 68 R N -0.527 119.960 120.500 -0.021 0.000 2.091 68 R HA -0.214 4.128 4.340 0.004 0.000 0.238 68 R C 2.456 178.743 176.300 -0.020 0.000 1.136 68 R CA 1.781 57.865 56.100 -0.027 0.000 0.959 68 R CB -0.346 29.934 30.300 -0.034 0.000 0.856 68 R HN 0.573 nan 8.270 nan 0.000 0.437 69 Q N 0.079 119.869 119.800 -0.016 0.000 2.046 69 Q HA -0.123 4.219 4.340 0.004 0.000 0.200 69 Q C 2.101 178.097 176.000 -0.007 0.000 0.975 69 Q CA 1.536 57.331 55.803 -0.012 0.000 0.836 69 Q CB -0.044 28.688 28.738 -0.011 0.000 0.896 69 Q HN 0.383 nan 8.270 nan 0.000 0.428 70 A N 0.763 123.580 122.820 -0.005 0.000 1.908 70 A HA -0.157 4.166 4.320 0.004 0.000 0.218 70 A C 2.234 179.820 177.584 0.003 0.000 1.181 70 A CA 1.808 53.845 52.037 0.001 0.000 0.627 70 A CB -0.862 18.140 19.000 0.003 0.000 0.818 70 A HN 0.527 nan 8.150 nan 0.000 0.445 71 A N -0.243 122.577 122.820 -0.001 0.000 1.898 71 A HA 0.202 4.525 4.320 0.004 0.000 0.216 71 A C 2.512 180.096 177.584 -0.000 0.000 1.181 71 A CA 1.993 54.030 52.037 0.001 0.000 0.620 71 A CB -1.030 17.966 19.000 -0.008 0.000 0.819 71 A HN 1.073 nan 8.150 nan 0.000 0.442 72 A N -0.273 122.543 122.820 -0.007 0.000 1.933 72 A HA -0.186 4.136 4.320 0.004 0.000 0.218 72 A C 1.920 179.506 177.584 0.003 0.000 1.175 72 A CA 1.733 53.766 52.037 -0.006 0.000 0.628 72 A CB -0.502 18.491 19.000 -0.012 0.000 0.814 72 A HN 0.637 nan 8.150 nan 0.000 0.444 73 E N -0.644 119.558 120.200 0.004 0.000 2.152 73 E HA -0.032 4.320 4.350 0.004 0.000 0.192 73 E C 1.581 178.188 176.600 0.012 0.000 0.983 73 E CA 0.756 57.160 56.400 0.007 0.000 0.818 73 E CB -0.120 29.584 29.700 0.005 0.000 0.758 73 E HN 0.615 nan 8.360 nan 0.000 0.467 74 L N -0.757 120.475 121.223 0.015 0.000 2.567 74 L HA 0.165 4.507 4.340 0.004 0.000 0.225 74 L C 1.142 178.029 176.870 0.029 0.000 1.119 74 L CA 0.257 55.110 54.840 0.022 0.000 0.871 74 L CB 0.299 42.373 42.059 0.025 0.000 1.036 74 L HN 0.228 nan 8.230 nan 0.000 0.459 75 G N 1.195 110.010 108.800 0.025 0.000 2.225 75 G HA2 -0.220 3.743 3.960 0.004 0.000 0.264 75 G HA3 -0.220 3.743 3.960 0.004 0.000 0.264 75 G C 0.057 174.983 174.900 0.043 0.000 1.060 75 G CA 0.330 45.450 45.100 0.033 0.000 0.833 75 G HN 0.269 nan 8.290 nan 0.000 0.498 76 V N -3.919 116.014 119.914 0.033 0.000 3.158 76 V HA 0.865 4.987 4.120 0.004 0.000 0.315 76 V C -0.179 175.922 176.094 0.011 0.000 1.148 76 V CA -1.838 60.484 62.300 0.037 0.000 1.042 76 V CB 2.141 33.993 31.823 0.047 0.000 1.101 76 V HN 0.151 nan 8.190 nan 0.000 0.448 77 N N 1.904 120.608 118.700 0.008 0.000 2.446 77 N HA 0.565 5.307 4.740 0.004 0.000 0.265 77 N C -1.342 174.165 175.510 -0.006 0.000 0.975 77 N CA -0.288 52.751 53.050 -0.018 0.000 0.928 77 N CB 1.837 40.301 38.487 -0.037 0.000 1.160 77 N HN 0.565 nan 8.380 nan 0.000 0.495 78 I N 1.468 122.030 120.570 -0.013 0.000 2.406 78 I HA 0.354 4.526 4.170 0.004 0.000 0.290 78 I C 0.601 176.708 176.117 -0.017 0.000 0.999 78 I CA -1.088 60.210 61.300 -0.003 0.000 1.124 78 I CB 1.122 39.124 38.000 0.003 0.000 1.289 78 I HN 0.373 nan 8.210 nan 0.000 0.441 79 A N 7.545 130.360 122.820 -0.009 0.000 2.407 79 A HA 0.634 4.956 4.320 0.004 0.000 0.248 79 A C -0.134 177.426 177.584 -0.040 0.000 1.082 79 A CA -0.141 51.882 52.037 -0.024 0.000 0.785 79 A CB 0.289 19.286 19.000 -0.004 0.000 1.020 79 A HN 0.649 nan 8.150 nan 0.000 0.489 80 I N 1.586 122.111 120.570 -0.075 0.000 2.382 80 I HA 0.484 4.656 4.170 0.004 0.000 0.286 80 I C 0.358 176.364 176.117 -0.184 0.000 1.002 80 I CA -0.140 61.100 61.300 -0.100 0.000 1.135 80 I CB 1.742 39.692 38.000 -0.084 0.000 1.288 80 I HN 0.694 nan 8.210 nan 0.000 0.448 81 A N 7.421 130.080 122.820 -0.269 0.000 2.318 81 A HA 0.687 5.009 4.320 0.004 0.000 0.324 81 A C -0.948 176.349 177.584 -0.478 0.000 1.170 81 A CA -0.510 51.194 52.037 -0.555 0.000 0.810 81 A CB 1.198 19.529 19.000 -1.115 0.000 1.198 81 A HN 0.763 nan 8.150 nan 0.000 0.484 82 L N 2.791 123.719 121.223 -0.492 0.000 2.262 82 L HA 0.354 4.696 4.340 0.004 0.000 0.288 82 L C -0.872 175.773 176.870 -0.375 0.000 1.035 82 L CA -0.526 54.046 54.840 -0.446 0.000 0.820 82 L CB 0.790 42.518 42.059 -0.552 0.000 1.204 82 L HN 0.701 nan 8.230 nan 0.000 0.424 83 D N 4.040 124.325 120.400 -0.192 0.000 2.359 83 D HA 0.136 4.778 4.640 0.004 0.000 0.230 83 D C -0.072 176.246 176.300 0.030 0.000 1.118 83 D CA -0.165 53.847 54.000 0.019 0.000 0.844 83 D CB 1.316 42.225 40.800 0.181 0.000 1.059 83 D HN 0.572 nan 8.370 nan 0.000 0.493 84 T N 0.911 115.472 114.554 0.011 0.000 2.918 84 T HA 0.103 4.456 4.350 0.004 0.000 0.302 84 T C 1.340 176.084 174.700 0.073 0.000 1.045 84 T CA -0.494 61.620 62.100 0.023 0.000 1.114 84 T CB 1.931 70.803 68.868 0.006 0.000 0.965 84 T HN 0.401 nan 8.240 nan 0.000 0.540 85 K N 2.182 122.636 120.400 0.090 0.000 2.032 85 K HA 0.112 4.434 4.320 0.004 0.000 0.209 85 K C 1.183 177.804 176.600 0.035 0.000 1.048 85 K CA 1.314 57.630 56.287 0.049 0.000 0.927 85 K CB -1.037 31.494 32.500 0.052 0.000 0.712 85 K HN 1.211 nan 8.250 nan 0.000 0.441 86 G N 0.316 109.148 108.800 0.054 0.000 2.795 86 G HA2 -0.186 3.776 3.960 0.004 0.000 0.664 86 G HA3 -0.186 3.776 3.960 0.004 0.000 0.664 86 G C -2.715 172.216 174.900 0.052 0.000 1.381 86 G CA -0.524 44.616 45.100 0.067 0.000 0.853 86 G HN 0.215 nan 8.290 nan 0.000 0.545 87 P HA 0.437 nan 4.420 nan 0.000 0.271 87 P C -0.259 177.014 177.300 -0.044 0.000 1.218 87 P CA 0.227 63.368 63.100 0.068 0.000 0.780 87 P CB 0.878 32.672 31.700 0.157 0.000 0.901 88 E N 1.172 121.337 120.200 -0.058 0.000 2.340 88 E HA 0.484 4.836 4.350 0.004 0.000 0.273 88 E C -0.772 175.773 176.600 -0.092 0.000 0.891 88 E CA -0.707 55.614 56.400 -0.130 0.000 0.757 88 E CB 1.947 31.598 29.700 -0.081 0.000 1.231 88 E HN 0.319 nan 8.360 nan 0.000 0.439 89 I N 2.812 123.302 120.570 -0.133 0.000 2.339 89 I HA 0.420 4.592 4.170 0.004 0.000 0.290 89 I C -0.068 176.036 176.117 -0.021 0.000 0.994 89 I CA -0.499 60.760 61.300 -0.069 0.000 1.191 89 I CB 0.845 38.779 38.000 -0.111 0.000 1.343 89 I HN 0.228 nan 8.210 nan 0.000 0.458 90 R N 3.110 123.619 120.500 0.015 0.000 2.854 90 R HA 0.556 4.898 4.340 0.004 0.000 0.271 90 R C -0.216 176.121 176.300 0.062 0.000 0.994 90 R CA -0.849 55.281 56.100 0.050 0.000 0.945 90 R CB 2.194 32.530 30.300 0.060 0.000 1.194 90 R HN 0.663 nan 8.270 nan 0.000 0.476 91 T N -1.377 113.252 114.554 0.126 0.000 2.788 91 T HA 0.343 4.695 4.350 0.004 0.000 0.287 91 T C 0.910 175.691 174.700 0.134 0.000 1.007 91 T CA -0.428 61.777 62.100 0.175 0.000 1.005 91 T CB 1.097 70.139 68.868 0.290 0.000 1.012 91 T HN 0.619 nan 8.240 nan 0.000 0.530 92 G N -0.306 108.585 108.800 0.151 0.000 2.504 92 G HA2 0.457 4.419 3.960 0.004 0.000 0.257 92 G HA3 0.457 4.419 3.960 0.004 0.000 0.257 92 G C -0.440 174.369 174.900 -0.151 0.000 1.451 92 G CA -0.830 44.361 45.100 0.152 0.000 1.059 92 G HN 0.839 nan 8.290 nan 0.000 0.550 93 Q N -1.257 118.448 119.800 -0.159 0.000 2.212 93 Q HA 0.519 4.862 4.340 0.004 0.000 0.238 93 Q C -1.368 174.396 176.000 -0.393 0.000 0.955 93 Q CA -0.141 55.558 55.803 -0.174 0.000 0.906 93 Q CB 1.663 30.381 28.738 -0.033 0.000 1.215 93 Q HN 0.362 nan 8.270 nan 0.000 0.478 94 F N -0.507 119.478 119.950 0.058 0.000 2.561 94 F HA 0.331 4.860 4.527 0.004 0.000 0.321 94 F C -0.288 175.535 175.800 0.038 0.000 1.065 94 F CA -1.162 56.867 58.000 0.049 0.000 0.934 94 F CB 1.257 40.255 39.000 -0.004 0.000 1.215 94 F HN 0.147 nan 8.300 nan 0.000 0.471 95 V N 2.433 122.490 119.914 0.239 0.000 2.450 95 V HA 0.331 4.454 4.120 0.004 0.000 0.281 95 V C 0.856 177.020 176.094 0.117 0.000 1.019 95 V CA 0.964 63.348 62.300 0.139 0.000 1.062 95 V CB 0.044 31.938 31.823 0.118 0.000 0.979 95 V HN 1.083 nan 8.190 nan 0.000 0.477 96 G N 4.086 112.935 108.800 0.081 0.000 2.159 96 G HA2 -0.040 3.922 3.960 0.004 0.000 0.256 96 G HA3 -0.040 3.922 3.960 0.004 0.000 0.256 96 G C 1.042 175.975 174.900 0.055 0.000 0.977 96 G CA 0.178 45.310 45.100 0.053 0.000 0.652 96 G HN 2.227 nan 8.290 nan 0.000 0.531 97 G N -1.049 107.812 108.800 0.102 0.000 2.179 97 G HA2 0.005 3.967 3.960 0.004 0.000 0.257 97 G HA3 0.005 3.967 3.960 0.004 0.000 0.257 97 G C -0.050 174.890 174.900 0.068 0.000 1.010 97 G CA 1.249 46.416 45.100 0.112 0.000 0.736 97 G HN 1.720 nan 8.290 nan 0.000 0.513 98 D N -1.230 119.179 120.400 0.015 0.000 2.654 98 D HA 0.732 5.374 4.640 0.004 0.000 0.231 98 D C -0.529 175.575 176.300 -0.327 0.000 1.239 98 D CA 0.574 54.471 54.000 -0.172 0.000 0.790 98 D CB 1.381 42.112 40.800 -0.115 0.000 1.480 98 D HN 1.016 nan 8.370 nan 0.000 0.442 99 A N 1.848 124.340 122.820 -0.547 0.000 2.476 99 A HA 0.518 4.840 4.320 0.004 0.000 0.280 99 A C -1.359 175.994 177.584 -0.385 0.000 1.081 99 A CA -0.616 51.103 52.037 -0.531 0.000 0.753 99 A CB 1.199 19.605 19.000 -0.990 0.000 1.248 99 A HN 0.354 nan 8.150 nan 0.000 0.424 100 V N 4.728 124.508 119.914 -0.223 0.000 2.356 100 V HA 0.246 4.368 4.120 0.004 0.000 0.258 100 V C -0.000 176.022 176.094 -0.119 0.000 1.065 100 V CA -0.074 62.126 62.300 -0.166 0.000 0.935 100 V CB 0.383 32.142 31.823 -0.107 0.000 1.061 100 V HN 0.817 nan 8.190 nan 0.000 0.484 101 M N 4.569 124.094 119.600 -0.125 0.000 2.188 101 M HA 0.528 5.010 4.480 0.004 0.000 0.357 101 M C -0.041 176.246 176.300 -0.021 0.000 1.204 101 M CA -0.121 55.147 55.300 -0.053 0.000 1.095 101 M CB 0.916 33.493 32.600 -0.038 0.000 1.604 101 M HN 0.573 nan 8.290 nan 0.000 0.464 102 E N 1.076 121.276 120.200 -0.000 0.000 2.238 102 E HA 0.448 4.800 4.350 0.004 0.000 0.267 102 E C -0.718 175.890 176.600 0.014 0.000 0.887 102 E CA -0.966 55.437 56.400 0.004 0.000 0.769 102 E CB 2.707 32.408 29.700 0.002 0.000 1.187 102 E HN 0.465 nan 8.360 nan 0.000 0.416 103 R N 0.989 121.498 120.500 0.013 0.000 2.538 103 R HA 0.120 4.462 4.340 0.004 0.000 0.282 103 R C 0.840 177.148 176.300 0.014 0.000 1.009 103 R CA 1.697 57.806 56.100 0.016 0.000 1.063 103 R CB -0.150 30.157 30.300 0.012 0.000 0.945 103 R HN 0.819 nan 8.270 nan 0.000 0.414 104 G N 2.162 110.971 108.800 0.015 0.000 2.284 104 G HA2 -0.308 3.654 3.960 0.004 0.000 0.230 104 G HA3 -0.308 3.654 3.960 0.004 0.000 0.230 104 G C 0.168 175.073 174.900 0.008 0.000 1.021 104 G CA -0.029 45.077 45.100 0.011 0.000 0.619 104 G HN 0.977 nan 8.290 nan 0.000 0.510 105 A N 0.510 123.337 122.820 0.012 0.000 2.425 105 A HA 0.613 4.935 4.320 0.004 0.000 0.242 105 A C 0.646 178.229 177.584 -0.002 0.000 1.077 105 A CA 1.441 53.487 52.037 0.014 0.000 0.781 105 A CB 0.269 19.284 19.000 0.026 0.000 1.020 105 A HN 0.825 nan 8.150 nan 0.000 0.494 106 T N 1.237 115.784 114.554 -0.011 0.000 2.837 106 T HA 0.516 4.869 4.350 0.004 0.000 0.285 106 T C 0.060 174.716 174.700 -0.072 0.000 0.984 106 T CA 0.043 62.094 62.100 -0.081 0.000 1.049 106 T CB 0.273 69.082 68.868 -0.098 0.000 0.947 106 T HN 1.169 nan 8.240 nan 0.000 0.472 107 C N 2.185 121.383 119.300 -0.170 0.000 3.154 107 C HA 0.857 5.319 4.460 0.004 0.000 0.312 107 C C -1.758 173.014 174.990 -0.365 0.000 1.349 107 C CA -1.253 57.722 59.018 -0.071 0.000 1.518 107 C CB 0.291 28.114 27.740 0.139 0.000 1.934 107 C HN 0.803 nan 8.230 nan 0.000 0.462 108 Y N 1.152 121.416 120.300 -0.059 0.000 2.326 108 Y HA 0.556 5.108 4.550 0.004 0.000 0.329 108 Y C 0.351 176.038 175.900 -0.355 0.000 0.973 108 Y CA -0.756 57.242 58.100 -0.170 0.000 1.162 108 Y CB 1.833 40.200 38.460 -0.154 0.000 1.147 108 Y HN 0.800 nan 8.280 nan 0.000 0.456 109 V N 0.552 120.281 119.914 -0.308 0.000 2.407 109 V HA 0.774 4.896 4.120 0.004 0.000 0.278 109 V C -0.192 175.733 176.094 -0.281 0.000 1.037 109 V CA -0.245 61.747 62.300 -0.513 0.000 0.900 109 V CB 1.278 32.806 31.823 -0.492 0.000 0.983 109 V HN 0.771 nan 8.190 nan 0.000 0.459 110 T N 2.645 117.043 114.554 -0.260 0.000 2.893 110 T HA 0.558 4.910 4.350 0.004 0.000 0.291 110 T C 0.825 175.516 174.700 -0.015 0.000 1.028 110 T CA 0.285 62.313 62.100 -0.119 0.000 0.995 110 T CB 1.843 70.613 68.868 -0.163 0.000 1.051 110 T HN 1.106 nan 8.240 nan 0.000 0.470 111 T N 0.150 114.722 114.554 0.030 0.000 3.105 111 T HA 0.213 4.565 4.350 0.004 0.000 0.253 111 T C 0.342 175.231 174.700 0.315 0.000 1.047 111 T CA -0.342 61.812 62.100 0.090 0.000 0.944 111 T CB -0.199 68.663 68.868 -0.009 0.000 1.016 111 T HN 0.557 nan 8.240 nan 0.000 0.544 112 D N 2.764 123.332 120.400 0.280 0.000 2.358 112 D HA 0.188 4.830 4.640 0.004 0.000 0.258 112 D C -1.572 174.862 176.300 0.222 0.000 1.223 112 D CA -2.347 51.801 54.000 0.246 0.000 0.886 112 D CB 1.502 42.441 40.800 0.231 0.000 1.120 112 D HN 0.006 nan 8.370 nan 0.000 0.482 113 P HA -0.092 nan 4.420 nan 0.000 0.221 113 P C 0.938 178.061 177.300 -0.296 0.000 1.145 113 P CA 1.124 64.059 63.100 -0.275 0.000 0.795 113 P CB 0.115 31.753 31.700 -0.103 0.000 0.775 114 A N -1.314 121.437 122.820 -0.116 0.000 1.978 114 A HA -0.154 4.168 4.320 0.004 0.000 0.220 114 A C 1.576 178.972 177.584 -0.313 0.000 1.170 114 A CA 1.324 53.244 52.037 -0.195 0.000 0.636 114 A CB -1.672 17.220 19.000 -0.180 0.000 0.810 114 A HN 0.172 nan 8.150 nan 0.000 0.448 115 F N -0.650 119.205 119.950 -0.159 0.000 2.732 115 F HA 0.306 4.835 4.527 0.004 0.000 0.303 115 F C 2.223 177.926 175.800 -0.161 0.000 1.110 115 F CA 0.187 58.132 58.000 -0.092 0.000 1.355 115 F CB -0.002 39.014 39.000 0.028 0.000 1.081 115 F HN 0.248 nan 8.300 nan 0.000 0.565 116 A N 0.612 123.237 122.820 -0.324 0.000 1.933 116 A HA -0.218 4.104 4.320 0.004 0.000 0.218 116 A C 1.958 179.467 177.584 -0.125 0.000 1.175 116 A CA 2.189 53.994 52.037 -0.387 0.000 0.628 116 A CB -0.513 18.117 19.000 -0.616 0.000 0.814 116 A HN 0.424 nan 8.150 nan 0.000 0.444 117 D N -0.345 119.979 120.400 -0.125 0.000 2.355 117 D HA -0.029 4.613 4.640 0.004 0.000 0.206 117 D C 0.845 177.116 176.300 -0.048 0.000 1.010 117 D CA 0.949 54.902 54.000 -0.079 0.000 0.875 117 D CB -0.316 40.433 40.800 -0.085 0.000 0.966 117 D HN 0.628 nan 8.370 nan 0.000 0.512 118 K N 0.610 120.987 120.400 -0.038 0.000 3.205 118 K HA 0.542 4.864 4.320 0.004 0.000 0.202 118 K C 0.477 177.169 176.600 0.153 0.000 1.160 118 K CA -0.807 55.491 56.287 0.018 0.000 0.995 118 K CB 0.937 33.399 32.500 -0.063 0.000 1.041 118 K HN -0.024 nan 8.250 nan 0.000 0.507 119 G N 0.940 109.809 108.800 0.114 0.000 2.503 119 G HA2 0.371 4.333 3.960 0.004 0.000 0.257 119 G HA3 0.371 4.333 3.960 0.004 0.000 0.257 119 G C -0.222 174.921 174.900 0.405 0.000 1.214 119 G CA -0.104 45.119 45.100 0.206 0.000 0.839 119 G HN 0.428 nan 8.290 nan 0.000 0.559 120 T N -2.115 112.741 114.554 0.503 0.000 2.804 120 T HA 0.418 4.770 4.350 0.004 0.000 0.290 120 T C 1.273 176.228 174.700 0.424 0.000 1.099 120 T CA -0.365 61.986 62.100 0.419 0.000 1.011 120 T CB 1.769 70.798 68.868 0.269 0.000 1.291 120 T HN 0.575 nan 8.240 nan 0.000 0.523 121 K N 0.127 120.658 120.400 0.218 0.000 2.211 121 K HA -0.120 4.202 4.320 0.004 0.000 0.204 121 K C 0.851 177.608 176.600 0.262 0.000 1.047 121 K CA 1.701 58.082 56.287 0.157 0.000 0.935 121 K CB -0.288 32.239 32.500 0.046 0.000 0.728 121 K HN 0.481 nan 8.250 nan 0.000 0.452 122 D N 0.759 121.318 120.400 0.265 0.000 2.162 122 D HA -0.006 4.636 4.640 0.004 0.000 0.205 122 D C 0.203 176.697 176.300 0.323 0.000 0.964 122 D CA 0.974 55.133 54.000 0.266 0.000 0.847 122 D CB 0.322 41.245 40.800 0.206 0.000 0.988 122 D HN 0.198 nan 8.370 nan 0.000 0.480 123 K N -0.138 120.450 120.400 0.313 0.000 2.535 123 K HA 0.362 4.684 4.320 0.004 0.000 0.251 123 K C -1.704 175.078 176.600 0.304 0.000 0.942 123 K CA -0.566 55.828 56.287 0.178 0.000 0.798 123 K CB 1.516 33.978 32.500 -0.065 0.000 1.267 123 K HN -0.079 nan 8.250 nan 0.000 0.434 124 F N 0.903 120.913 119.950 0.100 0.000 2.711 124 F HA 0.483 5.012 4.527 0.004 0.000 0.313 124 F C -1.853 174.014 175.800 0.111 0.000 1.141 124 F CA -1.302 56.768 58.000 0.117 0.000 0.941 124 F CB 0.574 39.684 39.000 0.184 0.000 1.349 124 F HN 0.389 nan 8.300 nan 0.000 0.464 125 Y N 2.390 122.779 120.300 0.148 0.000 2.310 125 Y HA 0.750 5.302 4.550 0.004 0.000 0.326 125 Y C -0.962 175.011 175.900 0.122 0.000 1.151 125 Y CA -1.500 56.643 58.100 0.071 0.000 1.195 125 Y CB 1.021 39.536 38.460 0.092 0.000 1.210 125 Y HN 0.610 nan 8.280 nan 0.000 0.483 126 I N 5.588 125.815 120.570 -0.572 0.000 2.478 126 I HA 0.168 4.341 4.170 0.004 0.000 0.287 126 I C -0.272 175.346 176.117 -0.831 0.000 1.042 126 I CA -0.727 60.291 61.300 -0.470 0.000 1.067 126 I CB 1.956 39.864 38.000 -0.154 0.000 1.233 126 I HN 0.694 nan 8.210 nan 0.000 0.431 127 D N 4.330 124.369 120.400 -0.601 0.000 2.378 127 D HA -0.199 4.443 4.640 0.004 0.000 0.227 127 D C 0.308 176.596 176.300 -0.020 0.000 1.012 127 D CA 0.419 54.206 54.000 -0.354 0.000 0.905 127 D CB -0.072 40.732 40.800 0.006 0.000 0.895 127 D HN 0.322 nan 8.370 nan 0.000 0.532 128 Y N 2.053 122.267 120.300 -0.144 0.000 2.556 128 Y HA 0.216 4.768 4.550 0.004 0.000 0.352 128 Y C 1.059 176.939 175.900 -0.034 0.000 1.006 128 Y CA -0.785 57.286 58.100 -0.047 0.000 1.277 128 Y CB 0.306 38.753 38.460 -0.021 0.000 1.136 128 Y HN -0.126 nan 8.280 nan 0.000 0.523 129 Q N 2.697 122.406 119.800 -0.151 0.000 2.291 129 Q HA -0.143 4.199 4.340 0.004 0.000 0.205 129 Q C 0.770 176.567 176.000 -0.339 0.000 0.970 129 Q CA 1.004 56.703 55.803 -0.175 0.000 0.876 129 Q CB 0.192 28.903 28.738 -0.044 0.000 0.935 129 Q HN 0.609 nan 8.270 nan 0.000 0.455 130 N N 0.122 118.377 118.700 -0.743 0.000 2.314 130 N HA -0.007 4.735 4.740 0.004 0.000 0.200 130 N C 1.116 176.238 175.510 -0.646 0.000 1.135 130 N CA 0.035 52.688 53.050 -0.662 0.000 0.835 130 N CB 0.282 38.438 38.487 -0.551 0.000 0.989 130 N HN 0.157 nan 8.380 nan 0.000 0.478 131 L N 0.551 121.396 121.223 -0.629 0.000 2.013 131 L HA -0.182 4.161 4.340 0.004 0.000 0.212 131 L C 1.873 178.713 176.870 -0.051 0.000 1.073 131 L CA 1.818 56.546 54.840 -0.186 0.000 0.753 131 L CB -0.796 41.231 42.059 -0.053 0.000 0.890 131 L HN 0.028 nan 8.230 nan 0.000 0.432 132 S N -0.200 115.476 115.700 -0.039 0.000 2.368 132 S HA -0.161 4.311 4.470 0.004 0.000 0.224 132 S C 1.679 176.387 174.600 0.179 0.000 1.029 132 S CA 1.492 59.752 58.200 0.100 0.000 0.988 132 S CB -0.336 62.948 63.200 0.140 0.000 0.838 132 S HN 0.656 nan 8.310 nan 0.000 0.462 133 K N 0.795 121.219 120.400 0.041 0.000 2.432 133 K HA 0.166 4.488 4.320 0.004 0.000 0.196 133 K C 1.407 178.031 176.600 0.040 0.000 1.038 133 K CA 0.575 56.874 56.287 0.020 0.000 0.986 133 K CB -0.103 32.380 32.500 -0.028 0.000 0.782 133 K HN 0.188 nan 8.250 nan 0.000 0.485 134 V N 1.408 121.353 119.914 0.052 0.000 2.992 134 V HA 0.023 4.146 4.120 0.004 0.000 0.250 134 V C 0.830 176.979 176.094 0.091 0.000 1.090 134 V CA 0.270 62.622 62.300 0.087 0.000 1.101 134 V CB 0.812 32.729 31.823 0.157 0.000 0.743 134 V HN 0.055 nan 8.190 nan 0.000 0.468 135 V N 2.021 121.987 119.914 0.087 0.000 2.539 135 V HA 0.463 4.585 4.120 0.004 0.000 0.292 135 V C 0.125 176.258 176.094 0.064 0.000 1.045 135 V CA -0.705 61.626 62.300 0.052 0.000 0.945 135 V CB 1.487 33.314 31.823 0.006 0.000 0.993 135 V HN 0.316 nan 8.190 nan 0.000 0.464 136 R N 3.348 123.864 120.500 0.026 0.000 2.828 136 R HA 0.518 4.860 4.340 0.004 0.000 0.264 136 R C -2.785 173.491 176.300 -0.039 0.000 1.022 136 R CA -2.594 53.527 56.100 0.035 0.000 1.021 136 R CB 0.695 31.010 30.300 0.025 0.000 1.163 136 R HN 0.351 nan 8.270 nan 0.000 0.494 137 P HA 0.082 nan 4.420 nan 0.000 0.267 137 P C 0.665 177.904 177.300 -0.101 0.000 1.205 137 P CA 0.912 63.963 63.100 -0.081 0.000 0.765 137 P CB 0.457 32.133 31.700 -0.041 0.000 0.828 138 G N 2.202 110.904 108.800 -0.165 0.000 2.284 138 G HA2 -0.207 3.755 3.960 0.004 0.000 0.216 138 G HA3 -0.207 3.755 3.960 0.004 0.000 0.216 138 G C 0.431 175.118 174.900 -0.355 0.000 1.009 138 G CA -0.485 44.481 45.100 -0.224 0.000 0.625 138 G HN 0.515 nan 8.290 nan 0.000 0.501 139 N N 0.450 119.008 118.700 -0.237 0.000 2.381 139 N HA 0.443 5.185 4.740 0.004 0.000 0.241 139 N C -0.421 174.919 175.510 -0.284 0.000 1.279 139 N CA 0.391 53.326 53.050 -0.191 0.000 0.896 139 N CB 0.120 38.563 38.487 -0.073 0.000 1.118 139 N HN 0.343 nan 8.380 nan 0.000 0.438 140 Y N 0.209 120.511 120.300 0.003 0.000 2.420 140 Y HA 0.498 5.051 4.550 0.004 0.000 0.334 140 Y C 0.415 176.353 175.900 0.063 0.000 1.094 140 Y CA -0.588 57.557 58.100 0.075 0.000 1.126 140 Y CB 1.177 39.755 38.460 0.197 0.000 1.217 140 Y HN 0.234 nan 8.280 nan 0.000 0.462 141 I N 3.756 124.515 120.570 0.314 0.000 2.355 141 I HA 0.218 4.390 4.170 0.004 0.000 0.288 141 I C -1.198 175.193 176.117 0.457 0.000 0.999 141 I CA -0.893 60.567 61.300 0.268 0.000 1.163 141 I CB 0.675 38.780 38.000 0.175 0.000 1.316 141 I HN 0.421 nan 8.210 nan 0.000 0.454 142 Y N 6.694 127.059 120.300 0.108 0.000 2.308 142 Y HA 0.597 5.149 4.550 0.004 0.000 0.329 142 Y C 0.213 176.162 175.900 0.082 0.000 1.111 142 Y CA -1.239 56.907 58.100 0.076 0.000 1.179 142 Y CB 1.059 39.545 38.460 0.042 0.000 1.201 142 Y HN 0.320 nan 8.280 nan 0.000 0.483 143 I N 2.030 122.722 120.570 0.203 0.000 2.686 143 I HA 0.211 4.384 4.170 0.004 0.000 0.295 143 I C -0.912 175.270 176.117 0.109 0.000 1.114 143 I CA -1.114 60.286 61.300 0.167 0.000 1.038 143 I CB 2.118 40.238 38.000 0.200 0.000 1.238 143 I HN 0.516 nan 8.210 nan 0.000 0.420 144 D N 4.876 125.340 120.400 0.106 0.000 3.437 144 D HA -0.182 4.461 4.640 0.004 0.000 0.243 144 D C -0.221 176.096 176.300 0.028 0.000 1.104 144 D CA 0.751 54.806 54.000 0.092 0.000 1.009 144 D CB -0.565 40.346 40.800 0.185 0.000 0.937 144 D HN 0.739 nan 8.370 nan 0.000 0.417 145 D N 0.958 121.380 120.400 0.036 0.000 2.737 145 D HA -0.182 4.461 4.640 0.004 0.000 0.233 145 D C 1.301 177.596 176.300 -0.009 0.000 1.155 145 D CA 2.166 56.177 54.000 0.019 0.000 0.667 145 D CB -1.427 39.378 40.800 0.009 0.000 1.060 145 D HN 1.208 nan 8.370 nan 0.000 0.427 146 G N -0.827 107.980 108.800 0.012 0.000 2.166 146 G HA2 -0.395 3.567 3.960 0.004 0.000 0.260 146 G HA3 -0.395 3.567 3.960 0.004 0.000 0.260 146 G C 1.222 175.953 174.900 -0.282 0.000 0.986 146 G CA 0.627 45.679 45.100 -0.080 0.000 0.683 146 G HN 0.551 nan 8.290 nan 0.000 0.527 147 I N -0.784 119.625 120.570 -0.267 0.000 2.193 147 I HA 0.108 4.280 4.170 0.004 0.000 0.240 147 I C 1.545 177.416 176.117 -0.409 0.000 1.084 147 I CA 0.454 61.499 61.300 -0.424 0.000 1.365 147 I CB -0.124 37.462 38.000 -0.689 0.000 1.064 147 I HN 0.258 nan 8.210 nan 0.000 0.410 148 L N 2.313 123.372 121.223 -0.274 0.000 2.319 148 L HA 0.368 4.710 4.340 0.004 0.000 0.280 148 L C -0.506 176.325 176.870 -0.065 0.000 1.099 148 L CA 0.374 55.182 54.840 -0.053 0.000 0.828 148 L CB 0.252 42.408 42.059 0.161 0.000 1.150 148 L HN -0.007 nan 8.230 nan 0.000 0.442 149 I N 6.444 126.976 120.570 -0.064 0.000 2.406 149 I HA 0.360 4.532 4.170 0.004 0.000 0.290 149 I C -0.728 175.474 176.117 0.143 0.000 0.999 149 I CA -0.526 60.771 61.300 -0.006 0.000 1.124 149 I CB 1.446 39.343 38.000 -0.173 0.000 1.289 149 I HN 0.491 nan 8.210 nan 0.000 0.441 150 L N 5.818 127.180 121.223 0.232 0.000 2.334 150 L HA 0.555 4.897 4.340 0.004 0.000 0.273 150 L C -0.417 176.571 176.870 0.198 0.000 1.013 150 L CA -0.664 54.287 54.840 0.185 0.000 0.816 150 L CB 1.818 43.969 42.059 0.153 0.000 1.278 150 L HN 0.566 nan 8.230 nan 0.000 0.431 151 Q N 1.369 121.208 119.800 0.065 0.000 2.322 151 Q HA 0.437 4.779 4.340 0.004 0.000 0.265 151 Q C -1.226 174.685 176.000 -0.149 0.000 0.985 151 Q CA -0.704 55.017 55.803 -0.136 0.000 0.849 151 Q CB 2.288 30.881 28.738 -0.241 0.000 1.274 151 Q HN 0.467 nan 8.270 nan 0.000 0.449 152 V N 4.891 124.693 119.914 -0.186 0.000 2.521 152 V HA -0.033 4.089 4.120 0.004 0.000 0.286 152 V C 0.650 176.637 176.094 -0.177 0.000 1.034 152 V CA 0.189 62.382 62.300 -0.179 0.000 1.045 152 V CB 1.233 32.947 31.823 -0.183 0.000 0.974 152 V HN 0.898 nan 8.190 nan 0.000 0.480 153 Q N 2.750 122.452 119.800 -0.163 0.000 2.274 153 Q HA 0.196 4.538 4.340 0.004 0.000 0.198 153 Q C 0.745 176.683 176.000 -0.103 0.000 0.955 153 Q CA 0.926 56.654 55.803 -0.125 0.000 0.859 153 Q CB 0.661 29.331 28.738 -0.113 0.000 0.956 153 Q HN 0.924 nan 8.270 nan 0.000 0.516 154 S N -1.120 114.508 115.700 -0.121 0.000 2.615 154 S HA 0.428 4.900 4.470 0.004 0.000 0.269 154 S C -1.252 173.269 174.600 -0.132 0.000 1.161 154 S CA -0.917 57.240 58.200 -0.072 0.000 0.817 154 S CB 0.857 64.057 63.200 -0.001 0.000 1.131 154 S HN 0.199 nan 8.310 nan 0.000 0.467 155 H N 1.000 120.062 119.070 -0.013 0.000 2.846 155 H HA 0.409 4.967 4.556 0.004 0.000 0.278 155 H C 0.941 176.279 175.328 0.018 0.000 1.117 155 H CA -0.154 55.892 56.048 -0.004 0.000 1.406 155 H CB 1.248 31.004 29.762 -0.010 0.000 1.445 155 H HN 0.802 nan 8.280 nan 0.000 0.469 156 E N 2.421 122.691 120.200 0.116 0.000 2.072 156 E HA -0.103 4.250 4.350 0.004 0.000 0.191 156 E C -0.061 176.588 176.600 0.081 0.000 0.985 156 E CA 1.643 58.115 56.400 0.121 0.000 0.801 156 E CB 0.352 30.166 29.700 0.189 0.000 0.750 156 E HN 0.914 nan 8.360 nan 0.000 0.452 157 D N -3.188 117.261 120.400 0.083 0.000 3.103 157 D HA 0.087 4.729 4.640 0.004 0.000 0.337 157 D C 0.494 176.838 176.300 0.074 0.000 1.356 157 D CA -0.509 53.525 54.000 0.058 0.000 0.951 157 D CB -0.307 40.508 40.800 0.024 0.000 1.438 157 D HN -0.093 nan 8.370 nan 0.000 0.562 158 E N -1.113 119.109 120.200 0.036 0.000 2.204 158 E HA -0.180 4.173 4.350 0.004 0.000 0.195 158 E C 1.203 177.828 176.600 0.042 0.000 0.990 158 E CA 1.323 57.738 56.400 0.024 0.000 0.821 158 E CB 0.126 29.827 29.700 0.001 0.000 0.750 158 E HN 0.408 nan 8.360 nan 0.000 0.477 159 Q N -0.926 118.896 119.800 0.036 0.000 2.246 159 Q HA 0.113 4.456 4.340 0.004 0.000 0.222 159 Q C -0.552 175.453 176.000 0.007 0.000 0.851 159 Q CA 0.224 56.042 55.803 0.025 0.000 0.945 159 Q CB 1.701 30.458 28.738 0.032 0.000 1.122 159 Q HN 0.002 nan 8.270 nan 0.000 0.508 160 T N 0.770 115.335 114.554 0.017 0.000 2.848 160 T HA 0.561 4.913 4.350 0.004 0.000 0.285 160 T C -0.738 173.967 174.700 0.008 0.000 0.995 160 T CA -0.513 61.583 62.100 -0.007 0.000 0.970 160 T CB 1.567 70.425 68.868 -0.017 0.000 0.976 160 T HN -0.004 nan 8.240 nan 0.000 0.441 161 L N 2.172 123.364 121.223 -0.052 0.000 2.329 161 L HA 0.513 4.856 4.340 0.004 0.000 0.279 161 L C 0.446 177.238 176.870 -0.130 0.000 1.014 161 L CA -0.853 53.908 54.840 -0.131 0.000 0.814 161 L CB 1.747 43.679 42.059 -0.212 0.000 1.257 161 L HN 0.629 nan 8.230 nan 0.000 0.424 162 E N 2.332 122.430 120.200 -0.168 0.000 2.194 162 E HA 0.322 4.675 4.350 0.004 0.000 0.284 162 E C -1.481 174.923 176.600 -0.327 0.000 1.035 162 E CA -0.445 55.723 56.400 -0.386 0.000 0.836 162 E CB 1.017 30.571 29.700 -0.243 0.000 1.070 162 E HN 0.597 nan 8.360 nan 0.000 0.401 163 C N 3.280 122.357 119.300 -0.372 0.000 2.634 163 C HA 0.450 4.912 4.460 0.004 0.000 0.313 163 C C -0.107 174.783 174.990 -0.166 0.000 1.198 163 C CA -0.693 58.198 59.018 -0.211 0.000 1.605 163 C CB 1.710 29.368 27.740 -0.137 0.000 2.196 163 C HN 0.697 nan 8.230 nan 0.000 0.486 164 T N 1.999 116.495 114.554 -0.097 0.000 2.845 164 T HA 0.374 4.727 4.350 0.004 0.000 0.288 164 T C -0.072 174.631 174.700 0.006 0.000 0.980 164 T CA -0.295 61.777 62.100 -0.047 0.000 1.071 164 T CB 0.910 69.758 68.868 -0.034 0.000 0.941 164 T HN 0.450 nan 8.240 nan 0.000 0.487 165 V N 4.429 124.356 119.914 0.021 0.000 2.405 165 V HA 0.130 4.252 4.120 0.004 0.000 0.264 165 V C 1.842 177.965 176.094 0.047 0.000 1.048 165 V CA -0.126 62.203 62.300 0.049 0.000 0.966 165 V CB 0.242 32.093 31.823 0.048 0.000 1.015 165 V HN 1.186 nan 8.190 nan 0.000 0.477 166 T N 0.857 115.452 114.554 0.068 0.000 3.023 166 T HA 0.014 4.366 4.350 0.004 0.000 0.266 166 T C 0.647 175.365 174.700 0.031 0.000 1.093 166 T CA 0.501 62.640 62.100 0.065 0.000 1.129 166 T CB -0.121 68.818 68.868 0.118 0.000 0.899 166 T HN 0.714 nan 8.240 nan 0.000 0.491 167 N N -0.003 118.710 118.700 0.022 0.000 2.396 167 N HA 0.191 4.934 4.740 0.004 0.000 0.275 167 N C -1.854 173.671 175.510 0.024 0.000 1.218 167 N CA -0.661 52.392 53.050 0.006 0.000 0.812 167 N CB 1.667 40.138 38.487 -0.027 0.000 1.592 167 N HN -0.010 nan 8.380 nan 0.000 0.480 168 S N 0.767 116.481 115.700 0.023 0.000 2.481 168 S HA 0.225 4.697 4.470 0.004 0.000 0.276 168 S C -0.705 173.947 174.600 0.088 0.000 1.247 168 S CA 0.020 58.239 58.200 0.033 0.000 1.053 168 S CB -0.612 62.596 63.200 0.014 0.000 0.925 168 S HN 0.705 nan 8.310 nan 0.000 0.491 169 H N 1.154 120.191 119.070 -0.054 0.000 3.086 169 H HA 0.343 4.901 4.556 0.004 0.000 0.353 169 H C -1.100 174.172 175.328 -0.095 0.000 1.134 169 H CA -0.334 55.674 56.048 -0.068 0.000 1.248 169 H CB 0.951 30.673 29.762 -0.067 0.000 1.878 169 H HN 0.449 nan 8.280 nan 0.000 0.527 170 T N 6.416 120.574 114.554 -0.659 0.000 2.743 170 T HA 0.442 4.795 4.350 0.004 0.000 0.293 170 T C 0.369 174.615 174.700 -0.757 0.000 0.945 170 T CA -0.532 61.233 62.100 -0.560 0.000 1.030 170 T CB -0.237 68.424 68.868 -0.345 0.000 0.912 170 T HN 0.495 nan 8.240 nan 0.000 0.483 171 I N 0.588 120.826 120.570 -0.553 0.000 2.562 171 I HA 0.795 4.967 4.170 0.004 0.000 0.301 171 I C 0.400 176.276 176.117 -0.401 0.000 1.003 171 I CA -0.924 60.124 61.300 -0.420 0.000 1.127 171 I CB 1.964 39.770 38.000 -0.323 0.000 1.304 171 I HN 0.585 nan 8.210 nan 0.000 0.446 172 S N 2.234 117.828 115.700 -0.177 0.000 2.748 172 S HA 0.454 4.926 4.470 0.004 0.000 0.299 172 S C -0.365 174.340 174.600 0.175 0.000 1.119 172 S CA -0.781 57.389 58.200 -0.050 0.000 0.997 172 S CB 0.954 64.146 63.200 -0.013 0.000 1.223 172 S HN 0.656 nan 8.310 nan 0.000 0.541 173 D N 0.396 120.939 120.400 0.237 0.000 2.399 173 D HA 0.337 4.979 4.640 0.004 0.000 0.241 173 D C 0.149 176.554 176.300 0.175 0.000 1.133 173 D CA 0.531 54.690 54.000 0.265 0.000 0.890 173 D CB -0.060 40.836 40.800 0.161 0.000 1.201 173 D HN 0.584 nan 8.370 nan 0.000 0.432 174 R N 0.046 120.636 120.500 0.149 0.000 3.333 174 R HA -0.229 4.113 4.340 0.004 0.000 0.256 174 R C -0.605 175.765 176.300 0.116 0.000 1.010 174 R CA 0.455 56.625 56.100 0.117 0.000 0.680 174 R CB -1.291 29.064 30.300 0.091 0.000 1.102 174 R HN 0.225 nan 8.270 nan 0.000 0.440 175 R N -0.241 120.345 120.500 0.144 0.000 2.441 175 R HA 0.451 4.793 4.340 0.004 0.000 0.284 175 R C 0.885 177.248 176.300 0.105 0.000 1.070 175 R CA 0.460 56.633 56.100 0.120 0.000 1.047 175 R CB 0.927 31.304 30.300 0.129 0.000 1.016 175 R HN 0.324 nan 8.270 nan 0.000 0.477 176 G N 1.197 110.041 108.800 0.075 0.000 2.406 176 G HA2 0.391 4.353 3.960 0.004 0.000 0.251 176 G HA3 0.391 4.353 3.960 0.004 0.000 0.251 176 G C -0.713 174.225 174.900 0.064 0.000 1.271 176 G CA -0.290 44.836 45.100 0.043 0.000 0.859 176 G HN 0.488 nan 8.290 nan 0.000 0.540 177 V N 0.975 120.918 119.914 0.048 0.000 2.815 177 V HA 0.718 4.840 4.120 0.004 0.000 0.314 177 V C -0.570 175.547 176.094 0.038 0.000 1.064 177 V CA -1.373 60.978 62.300 0.084 0.000 0.952 177 V CB 2.119 34.015 31.823 0.122 0.000 1.020 177 V HN 0.719 nan 8.190 nan 0.000 0.439 178 N N 3.300 122.051 118.700 0.085 0.000 2.229 178 N HA 0.567 5.309 4.740 0.004 0.000 0.298 178 N C -1.836 173.670 175.510 -0.007 0.000 1.114 178 N CA -0.472 52.596 53.050 0.031 0.000 0.776 178 N CB 2.191 40.708 38.487 0.049 0.000 1.501 178 N HN 0.521 nan 8.380 nan 0.000 0.474 179 L N 3.334 124.548 121.223 -0.015 0.000 2.435 179 L HA 0.380 4.723 4.340 0.004 0.000 0.253 179 L C -1.695 175.148 176.870 -0.046 0.000 1.087 179 L CA -1.816 53.013 54.840 -0.018 0.000 0.950 179 L CB 1.088 43.186 42.059 0.065 0.000 1.304 179 L HN 0.368 nan 8.230 nan 0.000 0.453 180 P HA -0.059 nan 4.420 nan 0.000 0.218 180 P C 1.240 178.375 177.300 -0.275 0.000 1.149 180 P CA 0.882 63.830 63.100 -0.254 0.000 0.817 180 P CB 0.484 31.875 31.700 -0.515 0.000 0.785 181 G N -2.539 106.146 108.800 -0.191 0.000 3.337 181 G HA2 0.147 4.109 3.960 0.004 0.000 0.246 181 G HA3 0.147 4.109 3.960 0.004 0.000 0.246 181 G C -0.204 174.631 174.900 -0.108 0.000 1.131 181 G CA 0.038 45.015 45.100 -0.206 0.000 0.773 181 G HN 0.249 nan 8.290 nan 0.000 0.544 182 C N 0.549 119.861 119.300 0.020 0.000 2.561 182 C HA 0.476 4.938 4.460 0.004 0.000 0.319 182 C C -0.889 174.259 174.990 0.264 0.000 1.198 182 C CA -1.274 57.822 59.018 0.130 0.000 1.665 182 C CB 1.835 29.645 27.740 0.116 0.000 2.258 182 C HN 0.295 nan 8.230 nan 0.000 0.493 183 D N 2.020 122.533 120.400 0.188 0.000 2.336 183 D HA 0.258 4.900 4.640 0.004 0.000 0.249 183 D C -0.099 176.255 176.300 0.090 0.000 1.213 183 D CA 0.158 54.220 54.000 0.103 0.000 0.870 183 D CB 0.905 41.743 40.800 0.064 0.000 1.076 183 D HN 0.231 nan 8.370 nan 0.000 0.483 184 V N 3.553 123.484 119.914 0.028 0.000 2.470 184 V HA 0.029 4.151 4.120 0.004 0.000 0.276 184 V C 1.026 177.125 176.094 0.007 0.000 1.040 184 V CA -0.241 62.066 62.300 0.011 0.000 1.008 184 V CB 1.049 32.864 31.823 -0.014 0.000 0.990 184 V HN 0.497 nan 8.190 nan 0.000 0.477 185 D N 4.140 124.632 120.400 0.153 0.000 2.427 185 D HA 0.095 4.738 4.640 0.004 0.000 0.224 185 D C 0.385 176.772 176.300 0.144 0.000 1.157 185 D CA -0.357 53.716 54.000 0.123 0.000 0.828 185 D CB -0.005 40.875 40.800 0.135 0.000 0.974 185 D HN 0.415 nan 8.370 nan 0.000 0.498 186 L N 1.209 122.512 121.223 0.132 0.000 2.516 186 L HA 0.118 4.460 4.340 0.004 0.000 0.288 186 L C -1.434 175.485 176.870 0.082 0.000 1.246 186 L CA -1.077 53.844 54.840 0.136 0.000 0.844 186 L CB -0.110 42.013 42.059 0.107 0.000 1.106 186 L HN -0.026 nan 8.230 nan 0.000 0.509 187 P HA -0.019 nan 4.420 nan 0.000 0.271 187 P C -0.011 177.316 177.300 0.046 0.000 1.244 187 P CA -0.186 62.947 63.100 0.055 0.000 0.793 187 P CB 0.612 32.348 31.700 0.060 0.000 0.984 188 A N 1.475 124.310 122.820 0.025 0.000 1.873 188 A HA 0.006 4.329 4.320 0.004 0.000 0.215 188 A C 1.114 178.725 177.584 0.044 0.000 1.186 188 A CA 2.008 54.056 52.037 0.017 0.000 0.616 188 A CB -1.030 17.971 19.000 0.002 0.000 0.823 188 A HN 0.533 nan 8.150 nan 0.000 0.442 189 V N -2.002 117.939 119.914 0.045 0.000 2.769 189 V HA 0.689 4.811 4.120 0.004 0.000 0.312 189 V C 0.008 176.137 176.094 0.058 0.000 1.061 189 V CA -0.446 61.884 62.300 0.051 0.000 0.931 189 V CB 1.305 33.151 31.823 0.037 0.000 1.010 189 V HN 0.568 nan 8.190 nan 0.000 0.433 190 S N 3.194 118.932 115.700 0.064 0.000 2.661 190 S HA 0.695 5.167 4.470 0.004 0.000 0.265 190 S C 1.422 176.058 174.600 0.061 0.000 1.225 190 S CA 0.011 58.250 58.200 0.065 0.000 0.986 190 S CB 1.329 64.568 63.200 0.065 0.000 1.008 190 S HN 1.854 nan 8.310 nan 0.000 0.565 191 A N 0.831 123.687 122.820 0.059 0.000 1.902 191 A HA -0.083 4.240 4.320 0.004 0.000 0.217 191 A C 2.177 179.799 177.584 0.064 0.000 1.181 191 A CA 1.800 53.871 52.037 0.056 0.000 0.623 191 A CB -1.021 18.009 19.000 0.050 0.000 0.818 191 A HN 0.933 nan 8.150 nan 0.000 0.443 192 K N -0.452 119.990 120.400 0.069 0.000 2.057 192 K HA -0.218 4.104 4.320 0.004 0.000 0.207 192 K C 1.380 178.049 176.600 0.115 0.000 1.049 192 K CA 1.725 58.065 56.287 0.089 0.000 0.931 192 K CB -0.266 32.287 32.500 0.088 0.000 0.714 192 K HN 0.379 nan 8.250 nan 0.000 0.440 193 D N 0.591 121.046 120.400 0.091 0.000 2.116 193 D HA -0.180 4.462 4.640 0.004 0.000 0.193 193 D C 2.053 178.393 176.300 0.067 0.000 0.998 193 D CA 1.232 55.276 54.000 0.073 0.000 0.836 193 D CB -0.184 40.648 40.800 0.052 0.000 0.951 193 D HN 0.270 nan 8.370 nan 0.000 0.449 194 R N 0.340 120.880 120.500 0.066 0.000 2.103 194 R HA -0.104 4.238 4.340 0.004 0.000 0.242 194 R C 2.440 178.794 176.300 0.091 0.000 1.142 194 R CA 0.856 56.994 56.100 0.063 0.000 0.960 194 R CB -0.553 29.780 30.300 0.055 0.000 0.858 194 R HN 0.128 nan 8.270 nan 0.000 0.439 195 V N 1.564 121.551 119.914 0.121 0.000 2.358 195 V HA -0.217 3.905 4.120 0.004 0.000 0.246 195 V C 1.567 177.832 176.094 0.285 0.000 1.047 195 V CA 1.929 64.338 62.300 0.181 0.000 1.035 195 V CB -0.408 31.504 31.823 0.148 0.000 0.658 195 V HN 0.257 nan 8.190 nan 0.000 0.452 196 D N 0.025 120.585 120.400 0.266 0.000 2.144 196 D HA -0.079 4.563 4.640 0.004 0.000 0.200 196 D C 2.129 178.445 176.300 0.026 0.000 0.978 196 D CA 1.033 55.173 54.000 0.233 0.000 0.833 196 D CB -0.184 40.743 40.800 0.211 0.000 0.961 196 D HN 0.335 nan 8.370 nan 0.000 0.470 197 L N 0.231 121.456 121.223 0.003 0.000 2.093 197 L HA -0.169 4.173 4.340 0.004 0.000 0.208 197 L C 2.457 179.318 176.870 -0.015 0.000 1.085 197 L CA 0.829 55.638 54.840 -0.052 0.000 0.755 197 L CB -0.217 41.821 42.059 -0.035 0.000 0.904 197 L HN -0.048 nan 8.230 nan 0.000 0.435 198 Q N -0.198 119.636 119.800 0.056 0.000 2.079 198 Q HA -0.216 4.126 4.340 0.004 0.000 0.200 198 Q C 1.985 178.037 176.000 0.087 0.000 0.974 198 Q CA 1.684 57.527 55.803 0.067 0.000 0.840 198 Q CB -0.397 28.399 28.738 0.097 0.000 0.898 198 Q HN 0.415 nan 8.270 nan 0.000 0.430 199 F N -0.253 119.689 119.950 -0.013 0.000 2.126 199 F HA -0.070 4.459 4.527 0.004 0.000 0.299 199 F C 1.845 177.582 175.800 -0.105 0.000 1.096 199 F CA 1.960 59.928 58.000 -0.054 0.000 1.255 199 F CB -0.720 38.162 39.000 -0.198 0.000 0.997 199 F HN 0.139 nan 8.300 nan 0.000 0.479 200 G N -0.011 108.662 108.800 -0.211 0.000 2.440 200 G HA2 -0.216 3.747 3.960 0.004 0.000 0.218 200 G HA3 -0.216 3.747 3.960 0.004 0.000 0.218 200 G C 1.732 176.473 174.900 -0.265 0.000 1.154 200 G CA 1.253 46.160 45.100 -0.322 0.000 0.767 200 G HN 0.362 nan 8.290 nan 0.000 0.552 201 V N 0.723 120.534 119.914 -0.172 0.000 2.307 201 V HA -0.169 3.953 4.120 0.004 0.000 0.245 201 V C 2.640 178.650 176.094 -0.140 0.000 1.045 201 V CA 2.226 64.450 62.300 -0.127 0.000 1.024 201 V CB -0.603 31.177 31.823 -0.071 0.000 0.651 201 V HN 0.457 nan 8.190 nan 0.000 0.449 202 E N -0.231 119.879 120.200 -0.150 0.000 2.118 202 E HA -0.223 4.130 4.350 0.004 0.000 0.195 202 E C 2.087 178.560 176.600 -0.212 0.000 0.992 202 E CA 1.060 57.375 56.400 -0.142 0.000 0.804 202 E CB -0.089 29.557 29.700 -0.090 0.000 0.741 202 E HN 0.507 nan 8.360 nan 0.000 0.458 203 Q N -0.738 118.846 119.800 -0.360 0.000 2.360 203 Q HA 0.100 4.442 4.340 0.004 0.000 0.202 203 Q C 0.715 176.575 176.000 -0.233 0.000 0.915 203 Q CA 0.632 56.224 55.803 -0.353 0.000 0.943 203 Q CB 1.039 29.418 28.738 -0.598 0.000 1.064 203 Q HN 0.363 nan 8.270 nan 0.000 0.511 204 G N 1.545 110.229 108.800 -0.194 0.000 2.272 204 G HA2 -0.261 3.701 3.960 0.004 0.000 0.280 204 G HA3 -0.261 3.701 3.960 0.004 0.000 0.280 204 G C 0.365 175.178 174.900 -0.145 0.000 1.067 204 G CA 0.362 45.376 45.100 -0.144 0.000 0.902 204 G HN 0.344 nan 8.290 nan 0.000 0.500 205 V N -2.893 116.917 119.914 -0.174 0.000 2.963 205 V HA 0.433 4.555 4.120 0.004 0.000 0.306 205 V C 1.156 177.167 176.094 -0.138 0.000 1.077 205 V CA 0.536 62.736 62.300 -0.168 0.000 1.124 205 V CB 1.190 32.885 31.823 -0.214 0.000 0.987 205 V HN 0.186 nan 8.190 nan 0.000 0.487 206 D N 2.855 123.178 120.400 -0.129 0.000 2.271 206 D HA 0.149 4.792 4.640 0.004 0.000 0.206 206 D C 0.669 176.915 176.300 -0.090 0.000 0.967 206 D CA 1.573 55.516 54.000 -0.096 0.000 0.867 206 D CB 0.392 41.146 40.800 -0.077 0.000 0.960 206 D HN 0.834 nan 8.370 nan 0.000 0.509 207 M N -0.774 118.744 119.600 -0.137 0.000 2.534 207 M HA 0.394 4.876 4.480 0.004 0.000 0.280 207 M C -2.002 174.171 176.300 -0.213 0.000 1.217 207 M CA -0.863 54.367 55.300 -0.117 0.000 0.893 207 M CB 2.614 35.190 32.600 -0.040 0.000 1.730 207 M HN -0.413 nan 8.290 nan 0.000 0.483 208 I N 2.742 123.243 120.570 -0.114 0.000 2.378 208 I HA 0.435 4.607 4.170 0.004 0.000 0.291 208 I C -1.173 175.005 176.117 0.101 0.000 0.992 208 I CA -0.555 60.676 61.300 -0.115 0.000 1.154 208 I CB 1.250 39.208 38.000 -0.069 0.000 1.315 208 I HN 0.598 nan 8.210 nan 0.000 0.448 209 F N 4.720 124.639 119.950 -0.050 0.000 2.377 209 F HA 0.454 4.983 4.527 0.004 0.000 0.360 209 F C 0.883 176.670 175.800 -0.022 0.000 1.147 209 F CA -1.482 56.502 58.000 -0.026 0.000 1.170 209 F CB 0.358 39.352 39.000 -0.011 0.000 1.339 209 F HN 0.457 nan 8.300 nan 0.000 0.552 210 A N 2.813 125.730 122.820 0.162 0.000 2.302 210 A HA 0.502 4.824 4.320 0.004 0.000 0.295 210 A C 0.530 178.169 177.584 0.091 0.000 1.235 210 A CA -0.340 51.749 52.037 0.088 0.000 0.876 210 A CB 0.004 19.035 19.000 0.052 0.000 1.133 210 A HN 0.572 nan 8.150 nan 0.000 0.533 211 S N 1.431 117.192 115.700 0.102 0.000 2.572 211 S HA 0.349 4.821 4.470 0.004 0.000 0.279 211 S C 0.261 174.981 174.600 0.201 0.000 1.341 211 S CA 0.108 58.387 58.200 0.132 0.000 1.043 211 S CB -0.140 63.128 63.200 0.113 0.000 0.887 211 S HN 1.289 nan 8.310 nan 0.000 0.516 212 F N 1.013 120.955 119.950 -0.013 0.000 3.074 212 F HA -0.165 4.364 4.527 0.004 0.000 0.287 212 F C -0.463 175.314 175.800 -0.038 0.000 0.932 212 F CA -0.270 57.712 58.000 -0.030 0.000 0.995 212 F CB -1.361 37.620 39.000 -0.033 0.000 0.966 212 F HN 0.399 nan 8.300 nan 0.000 0.721 213 I N 1.788 122.325 120.570 -0.055 0.000 2.452 213 I HA 0.054 4.227 4.170 0.004 0.000 0.287 213 I C 1.460 177.439 176.117 -0.228 0.000 1.079 213 I CA 0.445 61.668 61.300 -0.129 0.000 1.387 213 I CB 1.077 39.042 38.000 -0.058 0.000 1.404 213 I HN 0.322 nan 8.210 nan 0.000 0.522 214 R N 3.056 123.384 120.500 -0.285 0.000 2.287 214 R HA 0.125 4.468 4.340 0.004 0.000 0.197 214 R C 0.155 176.331 176.300 -0.206 0.000 0.900 214 R CA 0.177 56.083 56.100 -0.323 0.000 1.052 214 R CB 0.570 30.594 30.300 -0.460 0.000 1.117 214 R HN 0.790 nan 8.270 nan 0.000 0.568 215 S N -1.892 113.717 115.700 -0.152 0.000 2.607 215 S HA 0.568 5.040 4.470 0.004 0.000 0.273 215 S C 0.479 175.033 174.600 -0.076 0.000 1.148 215 S CA -0.459 57.678 58.200 -0.104 0.000 0.833 215 S CB 1.732 64.876 63.200 -0.093 0.000 1.130 215 S HN 0.004 nan 8.310 nan 0.000 0.470 216 A N 0.805 123.590 122.820 -0.058 0.000 1.933 216 A HA -0.070 4.252 4.320 0.004 0.000 0.218 216 A C 1.945 179.506 177.584 -0.037 0.000 1.175 216 A CA 1.840 53.850 52.037 -0.044 0.000 0.628 216 A CB -1.163 17.815 19.000 -0.037 0.000 0.814 216 A HN 0.986 nan 8.150 nan 0.000 0.444 217 E N -0.104 120.074 120.200 -0.037 0.000 2.118 217 E HA -0.288 4.064 4.350 0.004 0.000 0.195 217 E C 2.047 178.630 176.600 -0.028 0.000 0.992 217 E CA 1.561 57.944 56.400 -0.029 0.000 0.804 217 E CB -0.200 29.483 29.700 -0.027 0.000 0.741 217 E HN 0.785 nan 8.360 nan 0.000 0.458 218 Q N -0.099 119.678 119.800 -0.038 0.000 2.226 218 Q HA -0.122 4.220 4.340 0.004 0.000 0.204 218 Q C 2.296 178.282 176.000 -0.024 0.000 0.975 218 Q CA 1.304 57.086 55.803 -0.034 0.000 0.866 218 Q CB 0.139 28.843 28.738 -0.056 0.000 0.915 218 Q HN 0.230 nan 8.270 nan 0.000 0.440 219 V N 0.361 120.259 119.914 -0.026 0.000 2.295 219 V HA -0.213 3.909 4.120 0.004 0.000 0.246 219 V C 2.263 178.349 176.094 -0.012 0.000 1.049 219 V CA 2.008 64.297 62.300 -0.018 0.000 1.024 219 V CB -1.228 30.583 31.823 -0.019 0.000 0.648 219 V HN 0.514 nan 8.190 nan 0.000 0.447 220 G N -0.251 108.541 108.800 -0.013 0.000 2.432 220 G HA2 -0.242 3.720 3.960 0.004 0.000 0.219 220 G HA3 -0.242 3.720 3.960 0.004 0.000 0.219 220 G C 1.205 176.102 174.900 -0.006 0.000 1.135 220 G CA 1.021 46.115 45.100 -0.009 0.000 0.767 220 G HN 0.516 nan 8.290 nan 0.000 0.550 221 D N 0.351 120.747 120.400 -0.006 0.000 2.117 221 D HA -0.085 4.557 4.640 0.004 0.000 0.198 221 D C 2.780 179.081 176.300 0.001 0.000 0.982 221 D CA 0.693 54.693 54.000 -0.000 0.000 0.828 221 D CB -0.529 40.271 40.800 0.001 0.000 0.967 221 D HN 0.199 nan 8.370 nan 0.000 0.464 222 V N 1.047 120.960 119.914 -0.001 0.000 2.332 222 V HA -0.273 3.849 4.120 0.004 0.000 0.248 222 V C 2.549 178.640 176.094 -0.005 0.000 1.055 222 V CA 1.727 64.027 62.300 -0.001 0.000 1.038 222 V CB -0.441 31.382 31.823 -0.001 0.000 0.651 222 V HN 0.063 nan 8.190 nan 0.000 0.450 223 R N 0.647 121.143 120.500 -0.006 0.000 2.083 223 R HA -0.173 4.169 4.340 0.004 0.000 0.237 223 R C 2.278 178.575 176.300 -0.005 0.000 1.137 223 R CA 1.822 57.917 56.100 -0.007 0.000 0.951 223 R CB -0.393 29.903 30.300 -0.006 0.000 0.851 223 R HN 0.470 nan 8.270 nan 0.000 0.434 224 K N -0.382 120.017 120.400 -0.002 0.000 2.063 224 K HA -0.115 4.207 4.320 0.004 0.000 0.208 224 K C 2.045 178.647 176.600 0.003 0.000 1.048 224 K CA 1.521 57.809 56.287 0.001 0.000 0.928 224 K CB -0.245 32.257 32.500 0.004 0.000 0.713 224 K HN 0.302 nan 8.250 nan 0.000 0.442 225 A N 1.039 123.861 122.820 0.004 0.000 2.070 225 A HA -0.094 4.228 4.320 0.004 0.000 0.220 225 A C 1.990 179.575 177.584 0.001 0.000 1.159 225 A CA 1.140 53.181 52.037 0.007 0.000 0.656 225 A CB -0.443 18.563 19.000 0.010 0.000 0.800 225 A HN 0.172 nan 8.150 nan 0.000 0.453 226 L N -1.378 119.840 121.223 -0.008 0.000 2.313 226 L HA 0.212 4.554 4.340 0.004 0.000 0.214 226 L C 1.466 178.329 176.870 -0.012 0.000 1.119 226 L CA 0.458 55.288 54.840 -0.018 0.000 0.809 226 L CB -0.771 41.272 42.059 -0.027 0.000 0.933 226 L HN 0.617 nan 8.230 nan 0.000 0.449 227 G N -0.123 108.674 108.800 -0.006 0.000 2.828 227 G HA2 -0.220 3.743 3.960 0.004 0.000 0.463 227 G HA3 -0.220 3.743 3.960 0.004 0.000 0.463 227 G C -2.116 172.781 174.900 -0.006 0.000 1.394 227 G CA -0.380 44.718 45.100 -0.002 0.000 0.862 227 G HN 0.030 nan 8.290 nan 0.000 0.540 228 P HA 0.012 nan 4.420 nan 0.000 0.218 228 P C 1.682 178.978 177.300 -0.007 0.000 1.149 228 P CA 1.637 64.735 63.100 -0.003 0.000 0.817 228 P CB 0.003 31.703 31.700 -0.000 0.000 0.785 229 K N -1.107 119.288 120.400 -0.009 0.000 2.439 229 K HA 0.074 4.397 4.320 0.004 0.000 0.197 229 K C 1.654 178.239 176.600 -0.024 0.000 1.041 229 K CA 0.942 57.220 56.287 -0.015 0.000 0.970 229 K CB -0.414 32.076 32.500 -0.016 0.000 0.773 229 K HN 0.149 nan 8.250 nan 0.000 0.479 230 G N 1.291 110.076 108.800 -0.024 0.000 3.690 230 G HA2 -0.044 3.918 3.960 0.004 0.000 0.283 230 G HA3 -0.044 3.918 3.960 0.004 0.000 0.283 230 G C 0.971 175.855 174.900 -0.027 0.000 1.057 230 G CA -0.468 44.612 45.100 -0.033 0.000 0.821 230 G HN 0.219 nan 8.290 nan 0.000 0.526 231 R N -0.325 120.164 120.500 -0.018 0.000 2.189 231 R HA 0.037 4.379 4.340 0.004 0.000 0.218 231 R C 0.322 176.616 176.300 -0.011 0.000 1.074 231 R CA 1.174 57.267 56.100 -0.012 0.000 0.991 231 R CB -0.013 30.283 30.300 -0.006 0.000 0.883 231 R HN 0.006 nan 8.270 nan 0.000 0.457 232 D N 0.888 121.279 120.400 -0.015 0.000 2.349 232 D HA 0.207 4.849 4.640 0.004 0.000 0.214 232 D C 0.364 176.653 176.300 -0.019 0.000 1.063 232 D CA 0.070 54.063 54.000 -0.012 0.000 0.847 232 D CB 0.296 41.090 40.800 -0.010 0.000 0.933 232 D HN 0.236 nan 8.370 nan 0.000 0.513 233 I N 1.342 121.895 120.570 -0.029 0.000 2.496 233 I HA 0.069 4.241 4.170 0.004 0.000 0.285 233 I C 0.748 176.851 176.117 -0.023 0.000 1.080 233 I CA -0.219 61.057 61.300 -0.038 0.000 1.404 233 I CB 0.750 38.715 38.000 -0.058 0.000 1.403 233 I HN -0.338 nan 8.210 nan 0.000 0.539 234 M N 6.763 126.354 119.600 -0.014 0.000 2.217 234 M HA 0.331 4.813 4.480 0.004 0.000 0.354 234 M C -0.434 175.878 176.300 0.020 0.000 1.225 234 M CA 0.125 55.431 55.300 0.010 0.000 1.137 234 M CB 0.741 33.358 32.600 0.030 0.000 1.576 234 M HN 0.389 nan 8.290 nan 0.000 0.461 235 I N 4.691 125.277 120.570 0.027 0.000 2.330 235 I HA 0.276 4.448 4.170 0.004 0.000 0.286 235 I C -0.571 175.583 176.117 0.061 0.000 1.025 235 I CA -0.542 60.781 61.300 0.038 0.000 1.197 235 I CB 0.658 38.668 38.000 0.016 0.000 1.358 235 I HN 0.459 nan 8.210 nan 0.000 0.467 236 I N 5.772 126.415 120.570 0.122 0.000 2.312 236 I HA 0.200 4.372 4.170 0.004 0.000 0.290 236 I C 0.039 176.195 176.117 0.064 0.000 1.008 236 I CA -0.522 60.839 61.300 0.101 0.000 1.226 236 I CB 1.063 39.161 38.000 0.163 0.000 1.371 236 I HN 0.523 nan 8.210 nan 0.000 0.468 237 C N 6.540 125.846 119.300 0.011 0.000 2.394 237 C HA 0.253 4.715 4.460 0.004 0.000 0.362 237 C C 0.948 175.925 174.990 -0.021 0.000 1.268 237 C CA -0.891 58.127 59.018 0.001 0.000 1.828 237 C CB -0.542 27.189 27.740 -0.015 0.000 2.442 237 C HN 0.600 nan 8.230 nan 0.000 0.549 238 K N 3.641 124.042 120.400 0.001 0.000 2.316 238 K HA 0.384 4.706 4.320 0.004 0.000 0.289 238 K C -0.279 176.326 176.600 0.009 0.000 1.070 238 K CA -0.068 56.217 56.287 -0.004 0.000 0.928 238 K CB 0.451 32.971 32.500 0.033 0.000 1.039 238 K HN 0.511 nan 8.250 nan 0.000 0.480 239 I N 3.845 124.410 120.570 -0.008 0.000 2.304 239 I HA 0.088 4.261 4.170 0.004 0.000 0.291 239 I C 0.701 176.834 176.117 0.027 0.000 1.018 239 I CA 0.262 61.558 61.300 -0.006 0.000 1.260 239 I CB 0.951 38.936 38.000 -0.024 0.000 1.390 239 I HN 0.774 nan 8.210 nan 0.000 0.475 240 E N 4.139 124.379 120.200 0.067 0.000 2.571 240 E HA 0.072 4.424 4.350 0.004 0.000 0.222 240 E C 0.046 176.730 176.600 0.140 0.000 0.904 240 E CA -0.080 56.396 56.400 0.126 0.000 1.157 240 E CB 0.820 30.658 29.700 0.230 0.000 1.158 240 E HN 0.739 nan 8.360 nan 0.000 0.540 241 N N -0.458 118.292 118.700 0.082 0.000 3.204 241 N HA -0.017 4.726 4.740 0.004 0.000 0.285 241 N C 0.645 176.150 175.510 -0.008 0.000 1.536 241 N CA -0.370 52.725 53.050 0.074 0.000 0.832 241 N CB 0.365 38.925 38.487 0.122 0.000 1.645 241 N HN -0.053 nan 8.380 nan 0.000 0.586 242 H N -1.309 117.759 119.070 -0.003 0.000 2.421 242 H HA 0.029 4.587 4.556 0.004 0.000 0.298 242 H C 1.261 176.567 175.328 -0.036 0.000 1.087 242 H CA 1.807 57.844 56.048 -0.018 0.000 1.330 242 H CB -0.078 29.674 29.762 -0.017 0.000 1.388 242 H HN 0.579 nan 8.280 nan 0.000 0.526 243 Q N 0.602 119.992 119.800 -0.683 0.000 2.050 243 Q HA -0.062 4.280 4.340 0.004 0.000 0.202 243 Q C 2.823 178.680 176.000 -0.238 0.000 0.980 243 Q CA 1.187 56.721 55.803 -0.448 0.000 0.840 243 Q CB -0.269 28.163 28.738 -0.510 0.000 0.898 243 Q HN 0.704 nan 8.270 nan 0.000 0.424 244 G N 0.393 109.059 108.800 -0.223 0.000 2.440 244 G HA2 -0.244 3.719 3.960 0.004 0.000 0.218 244 G HA3 -0.244 3.719 3.960 0.004 0.000 0.218 244 G C 1.522 176.372 174.900 -0.084 0.000 1.154 244 G CA 1.049 46.065 45.100 -0.140 0.000 0.767 244 G HN 0.209 nan 8.290 nan 0.000 0.552 245 V N 0.420 120.298 119.914 -0.059 0.000 2.261 245 V HA -0.208 3.914 4.120 0.004 0.000 0.246 245 V C 2.769 178.850 176.094 -0.022 0.000 1.047 245 V CA 2.275 64.560 62.300 -0.024 0.000 1.015 245 V CB -0.508 31.320 31.823 0.008 0.000 0.642 245 V HN 0.402 nan 8.190 nan 0.000 0.446 246 Q N 0.767 120.555 119.800 -0.020 0.000 2.124 246 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 246 Q C 1.647 177.629 176.000 -0.030 0.000 0.977 246 Q CA 1.677 57.473 55.803 -0.011 0.000 0.850 246 Q CB -0.293 28.451 28.738 0.011 0.000 0.901 246 Q HN 0.626 nan 8.270 nan 0.000 0.429 247 N N -0.051 118.617 118.700 -0.052 0.000 2.313 247 N HA 0.001 4.743 4.740 0.004 0.000 0.207 247 N C 0.913 176.393 175.510 -0.049 0.000 1.141 247 N CA 0.039 53.056 53.050 -0.054 0.000 0.830 247 N CB 0.154 38.597 38.487 -0.073 0.000 1.008 247 N HN 0.254 nan 8.380 nan 0.000 0.481 248 I N 1.533 122.077 120.570 -0.042 0.000 2.248 248 I HA -0.272 3.900 4.170 0.004 0.000 0.248 248 I C 1.404 177.500 176.117 -0.034 0.000 1.107 248 I CA 1.624 62.901 61.300 -0.038 0.000 1.373 248 I CB -0.011 37.971 38.000 -0.031 0.000 1.055 248 I HN -0.008 nan 8.210 nan 0.000 0.418 249 D N -0.132 120.249 120.400 -0.032 0.000 2.084 249 D HA -0.163 4.479 4.640 0.004 0.000 0.194 249 D C 2.475 178.756 176.300 -0.031 0.000 0.990 249 D CA 1.943 55.925 54.000 -0.030 0.000 0.826 249 D CB -0.427 40.356 40.800 -0.029 0.000 0.971 249 D HN 0.523 nan 8.370 nan 0.000 0.453 250 S N 0.045 115.725 115.700 -0.033 0.000 2.406 250 S HA -0.044 4.428 4.470 0.004 0.000 0.228 250 S C 2.287 176.867 174.600 -0.034 0.000 1.020 250 S CA 0.315 58.495 58.200 -0.033 0.000 0.965 250 S CB -0.506 62.674 63.200 -0.034 0.000 0.798 250 S HN 0.223 nan 8.310 nan 0.000 0.488 251 I N 1.500 122.047 120.570 -0.039 0.000 2.202 251 I HA -0.124 4.049 4.170 0.004 0.000 0.242 251 I C 2.434 178.532 176.117 -0.032 0.000 1.091 251 I CA 1.308 62.584 61.300 -0.040 0.000 1.368 251 I CB -0.416 37.554 38.000 -0.049 0.000 1.058 251 I HN 0.257 nan 8.210 nan 0.000 0.410 252 I N 0.661 121.213 120.570 -0.031 0.000 2.163 252 I HA -0.342 3.830 4.170 0.004 0.000 0.243 252 I C 2.593 178.695 176.117 -0.024 0.000 1.085 252 I CA 1.606 62.890 61.300 -0.027 0.000 1.347 252 I CB -0.363 37.621 38.000 -0.027 0.000 1.044 252 I HN 0.288 nan 8.210 nan 0.000 0.408 253 E N 0.798 120.982 120.200 -0.026 0.000 2.070 253 E HA -0.268 4.085 4.350 0.004 0.000 0.197 253 E C 2.016 178.604 176.600 -0.021 0.000 1.004 253 E CA 1.616 58.001 56.400 -0.024 0.000 0.805 253 E CB 0.137 29.821 29.700 -0.026 0.000 0.744 253 E HN 0.371 nan 8.360 nan 0.000 0.451 254 E N 0.379 120.566 120.200 -0.021 0.000 2.230 254 E HA -0.027 4.325 4.350 0.004 0.000 0.192 254 E C 1.169 177.761 176.600 -0.014 0.000 0.987 254 E CA 0.626 57.015 56.400 -0.018 0.000 0.841 254 E CB -0.046 29.642 29.700 -0.020 0.000 0.783 254 E HN 0.254 nan 8.360 nan 0.000 0.481 255 S N 0.777 116.468 115.700 -0.014 0.000 2.634 255 S HA 0.136 4.608 4.470 0.004 0.000 0.261 255 S C 0.576 175.174 174.600 -0.003 0.000 1.271 255 S CA -0.521 57.674 58.200 -0.008 0.000 0.985 255 S CB 1.094 64.287 63.200 -0.011 0.000 0.968 255 S HN -0.133 nan 8.310 nan 0.000 0.568 256 D N 0.099 120.503 120.400 0.005 0.000 2.369 256 D HA 0.362 5.004 4.640 0.004 0.000 0.211 256 D C 0.740 177.046 176.300 0.010 0.000 1.077 256 D CA 0.666 54.672 54.000 0.010 0.000 0.842 256 D CB 0.554 41.365 40.800 0.018 0.000 0.947 256 D HN 0.812 nan 8.370 nan 0.000 0.509 257 G N 0.302 109.104 108.800 0.003 0.000 2.320 257 G HA2 0.298 4.260 3.960 0.004 0.000 0.297 257 G HA3 0.298 4.260 3.960 0.004 0.000 0.297 257 G C -1.996 172.889 174.900 -0.025 0.000 1.344 257 G CA -0.760 44.335 45.100 -0.008 0.000 0.851 257 G HN -0.055 nan 8.290 nan 0.000 0.567 258 I N 0.720 121.260 120.570 -0.049 0.000 2.619 258 I HA 0.486 4.658 4.170 0.004 0.000 0.292 258 I C -0.212 175.837 176.117 -0.114 0.000 1.100 258 I CA -0.648 60.613 61.300 -0.066 0.000 1.043 258 I CB 1.911 39.883 38.000 -0.048 0.000 1.239 258 I HN 0.700 nan 8.210 nan 0.000 0.420 259 M N 6.339 125.855 119.600 -0.140 0.000 2.129 259 M HA 0.423 4.905 4.480 0.004 0.000 0.348 259 M C -1.202 175.038 176.300 -0.099 0.000 1.116 259 M CA -0.655 54.539 55.300 -0.177 0.000 1.022 259 M CB 1.329 33.762 32.600 -0.279 0.000 1.599 259 M HN 0.296 nan 8.290 nan 0.000 0.449 260 V N 5.507 125.373 119.914 -0.081 0.000 2.338 260 V HA 0.277 4.399 4.120 0.004 0.000 0.255 260 V C 0.530 176.601 176.094 -0.038 0.000 1.082 260 V CA -0.470 61.803 62.300 -0.045 0.000 0.951 260 V CB 0.111 31.915 31.823 -0.031 0.000 1.102 260 V HN 0.887 nan 8.190 nan 0.000 0.489 261 A N 5.266 128.074 122.820 -0.022 0.000 2.807 261 A HA 0.416 4.738 4.320 0.004 0.000 0.307 261 A C 1.393 178.982 177.584 0.010 0.000 1.532 261 A CA -0.456 51.577 52.037 -0.006 0.000 1.215 261 A CB -0.193 18.813 19.000 0.010 0.000 1.127 261 A HN 0.841 nan 8.150 nan 0.000 0.543 262 R N 1.595 122.098 120.500 0.005 0.000 2.091 262 R HA -0.126 4.216 4.340 0.004 0.000 0.238 262 R C 2.307 178.619 176.300 0.021 0.000 1.136 262 R CA 2.050 58.157 56.100 0.013 0.000 0.959 262 R CB -0.284 30.021 30.300 0.008 0.000 0.856 262 R HN 0.676 nan 8.270 nan 0.000 0.437 263 G N 0.602 109.415 108.800 0.022 0.000 2.402 263 G HA2 -0.260 3.703 3.960 0.004 0.000 0.216 263 G HA3 -0.260 3.703 3.960 0.004 0.000 0.216 263 G C 0.651 175.571 174.900 0.033 0.000 1.162 263 G CA 1.215 46.330 45.100 0.026 0.000 0.777 263 G HN 0.294 nan 8.290 nan 0.000 0.539 264 D N 0.445 120.865 120.400 0.034 0.000 2.117 264 D HA -0.043 4.599 4.640 0.004 0.000 0.198 264 D C 2.476 178.810 176.300 0.057 0.000 0.982 264 D CA 0.377 54.401 54.000 0.041 0.000 0.828 264 D CB -0.212 40.612 40.800 0.040 0.000 0.967 264 D HN 0.265 nan 8.370 nan 0.000 0.464 265 L N 0.667 121.923 121.223 0.055 0.000 2.042 265 L HA -0.104 4.238 4.340 0.004 0.000 0.210 265 L C 2.481 179.387 176.870 0.061 0.000 1.076 265 L CA 1.450 56.326 54.840 0.060 0.000 0.749 265 L CB -0.646 41.439 42.059 0.044 0.000 0.893 265 L HN 0.180 nan 8.230 nan 0.000 0.432 266 G N -1.164 107.666 108.800 0.050 0.000 2.559 266 G HA2 -0.100 3.862 3.960 0.004 0.000 0.216 266 G HA3 -0.100 3.862 3.960 0.004 0.000 0.216 266 G C 1.510 176.450 174.900 0.066 0.000 1.126 266 G CA 0.505 45.634 45.100 0.048 0.000 0.778 266 G HN 0.213 nan 8.290 nan 0.000 0.543 267 V N 0.399 120.362 119.914 0.082 0.000 2.358 267 V HA -0.110 4.012 4.120 0.004 0.000 0.246 267 V C 2.465 178.692 176.094 0.221 0.000 1.047 267 V CA 2.091 64.466 62.300 0.126 0.000 1.035 267 V CB -0.202 31.687 31.823 0.110 0.000 0.658 267 V HN 0.486 nan 8.190 nan 0.000 0.452 268 E N -0.919 119.365 120.200 0.140 0.000 2.389 268 E HA 0.289 4.641 4.350 0.004 0.000 0.199 268 E C 0.197 176.839 176.600 0.069 0.000 0.978 268 E CA 0.115 56.561 56.400 0.076 0.000 0.912 268 E CB 0.658 30.373 29.700 0.025 0.000 0.907 268 E HN 0.471 nan 8.360 nan 0.000 0.494 269 I N 2.073 122.688 120.570 0.075 0.000 2.509 269 I HA 0.274 4.446 4.170 0.004 0.000 0.293 269 I C -2.474 173.670 176.117 0.045 0.000 1.020 269 I CA -2.881 58.448 61.300 0.050 0.000 1.088 269 I CB 1.811 39.840 38.000 0.047 0.000 1.267 269 I HN -0.280 nan 8.210 nan 0.000 0.430 270 P HA -0.012 nan 4.420 nan 0.000 0.265 270 P C 0.395 177.705 177.300 0.018 0.000 1.187 270 P CA 0.079 63.190 63.100 0.019 0.000 0.766 270 P CB 0.777 32.482 31.700 0.009 0.000 0.820 271 A N 4.243 127.071 122.820 0.013 0.000 1.940 271 A HA -0.231 4.092 4.320 0.004 0.000 0.219 271 A C 1.905 179.496 177.584 0.012 0.000 1.176 271 A CA 1.742 53.787 52.037 0.013 0.000 0.631 271 A CB -0.939 18.066 19.000 0.009 0.000 0.814 271 A HN 0.685 nan 8.150 nan 0.000 0.446 272 E N 0.682 120.888 120.200 0.009 0.000 2.153 272 E HA -0.216 4.137 4.350 0.004 0.000 0.194 272 E C 1.622 178.227 176.600 0.009 0.000 0.988 272 E CA 1.532 57.936 56.400 0.008 0.000 0.811 272 E CB -0.455 29.248 29.700 0.005 0.000 0.746 272 E HN 0.664 nan 8.360 nan 0.000 0.466 273 K N 0.672 121.078 120.400 0.010 0.000 2.155 273 K HA 0.014 4.336 4.320 0.004 0.000 0.203 273 K C 2.322 178.931 176.600 0.015 0.000 1.052 273 K CA 1.013 57.307 56.287 0.011 0.000 0.948 273 K CB 0.058 32.566 32.500 0.012 0.000 0.728 273 K HN -0.017 nan 8.250 nan 0.000 0.448 274 V N 1.174 121.099 119.914 0.017 0.000 2.407 274 V HA -0.213 3.910 4.120 0.004 0.000 0.248 274 V C 2.271 178.374 176.094 0.015 0.000 1.055 274 V CA 1.352 63.663 62.300 0.018 0.000 1.049 274 V CB -0.332 31.504 31.823 0.022 0.000 0.662 274 V HN 0.056 nan 8.190 nan 0.000 0.455 275 V N -0.090 119.833 119.914 0.014 0.000 2.282 275 V HA -0.259 3.864 4.120 0.004 0.000 0.249 275 V C 2.405 178.507 176.094 0.014 0.000 1.057 275 V CA 2.172 64.481 62.300 0.015 0.000 1.032 275 V CB -0.542 31.290 31.823 0.015 0.000 0.645 275 V HN 0.430 nan 8.190 nan 0.000 0.447 276 V N 0.057 119.978 119.914 0.011 0.000 2.379 276 V HA -0.181 3.942 4.120 0.004 0.000 0.245 276 V C 2.683 178.782 176.094 0.007 0.000 1.044 276 V CA 1.770 64.074 62.300 0.008 0.000 1.036 276 V CB -1.091 30.735 31.823 0.005 0.000 0.664 276 V HN 0.551 nan 8.190 nan 0.000 0.453 277 A N -0.504 122.321 122.820 0.009 0.000 1.940 277 A HA -0.328 3.994 4.320 0.004 0.000 0.219 277 A C 2.261 179.848 177.584 0.006 0.000 1.176 277 A CA 2.200 54.242 52.037 0.007 0.000 0.631 277 A CB -0.586 18.421 19.000 0.012 0.000 0.814 277 A HN 0.623 nan 8.150 nan 0.000 0.446 278 Q N -0.199 119.606 119.800 0.008 0.000 2.061 278 Q HA -0.259 4.084 4.340 0.004 0.000 0.204 278 Q C 2.057 178.065 176.000 0.013 0.000 0.984 278 Q CA 2.131 57.939 55.803 0.008 0.000 0.846 278 Q CB -0.180 28.565 28.738 0.011 0.000 0.902 278 Q HN 0.676 nan 8.270 nan 0.000 0.421 279 K N 0.025 120.435 120.400 0.016 0.000 2.032 279 K HA -0.160 4.162 4.320 0.004 0.000 0.209 279 K C 2.117 178.722 176.600 0.009 0.000 1.048 279 K CA 1.763 58.061 56.287 0.019 0.000 0.927 279 K CB -0.167 32.341 32.500 0.013 0.000 0.712 279 K HN 0.291 nan 8.250 nan 0.000 0.441 280 I N 0.591 121.162 120.570 0.002 0.000 2.142 280 I HA -0.298 3.874 4.170 0.004 0.000 0.240 280 I C 2.066 178.180 176.117 -0.005 0.000 1.078 280 I CA 0.917 62.213 61.300 -0.005 0.000 1.343 280 I CB -0.259 37.737 38.000 -0.007 0.000 1.046 280 I HN 0.070 nan 8.210 nan 0.000 0.405 281 L N 0.444 121.664 121.223 -0.005 0.000 2.012 281 L HA -0.208 4.135 4.340 0.004 0.000 0.210 281 L C 2.365 179.232 176.870 -0.005 0.000 1.073 281 L CA 1.895 56.730 54.840 -0.009 0.000 0.748 281 L CB -0.642 41.409 42.059 -0.013 0.000 0.891 281 L HN 0.171 nan 8.230 nan 0.000 0.431 282 I N -1.563 119.011 120.570 0.006 0.000 2.179 282 I HA -0.320 3.853 4.170 0.004 0.000 0.242 282 I C 2.441 178.579 176.117 0.034 0.000 1.088 282 I CA 1.274 62.587 61.300 0.021 0.000 1.357 282 I CB -0.320 37.705 38.000 0.040 0.000 1.051 282 I HN 0.168 nan 8.210 nan 0.000 0.409 283 S N 0.408 116.125 115.700 0.029 0.000 2.368 283 S HA -0.189 4.283 4.470 0.004 0.000 0.225 283 S C 1.944 176.543 174.600 -0.002 0.000 1.030 283 S CA 1.293 59.503 58.200 0.018 0.000 0.999 283 S CB -0.177 63.014 63.200 -0.014 0.000 0.844 283 S HN 0.345 nan 8.310 nan 0.000 0.459 284 K N 0.237 120.631 120.400 -0.010 0.000 2.097 284 K HA -0.064 4.258 4.320 0.004 0.000 0.206 284 K C 2.296 178.885 176.600 -0.020 0.000 1.049 284 K CA 1.335 57.610 56.287 -0.019 0.000 0.933 284 K CB -0.321 32.166 32.500 -0.021 0.000 0.717 284 K HN 0.356 nan 8.250 nan 0.000 0.442 285 C N 0.852 120.144 119.300 -0.013 0.000 2.446 285 C HA -0.051 4.412 4.460 0.004 0.000 0.277 285 C C 2.155 177.137 174.990 -0.014 0.000 1.275 285 C CA 0.647 59.656 59.018 -0.015 0.000 1.727 285 C CB -1.209 26.522 27.740 -0.014 0.000 2.010 285 C HN 0.546 nan 8.230 nan 0.000 0.486 286 N N 0.770 119.473 118.700 0.005 0.000 2.104 286 N HA -0.153 4.589 4.740 0.004 0.000 0.190 286 N C 1.528 177.016 175.510 -0.037 0.000 1.024 286 N CA 1.439 54.498 53.050 0.014 0.000 0.853 286 N CB -0.167 38.381 38.487 0.102 0.000 1.008 286 N HN 0.312 nan 8.380 nan 0.000 0.424 287 V N 1.130 121.019 119.914 -0.042 0.000 2.427 287 V HA -0.145 3.977 4.120 0.004 0.000 0.248 287 V C 2.180 178.231 176.094 -0.073 0.000 1.051 287 V CA 1.745 64.002 62.300 -0.071 0.000 1.048 287 V CB -0.705 31.085 31.823 -0.055 0.000 0.666 287 V HN 0.365 nan 8.190 nan 0.000 0.456 288 A N -0.367 122.423 122.820 -0.051 0.000 2.209 288 A HA 0.310 4.632 4.320 0.004 0.000 0.212 288 A C 1.977 179.534 177.584 -0.045 0.000 1.158 288 A CA 1.009 53.020 52.037 -0.043 0.000 0.742 288 A CB -0.710 18.271 19.000 -0.032 0.000 0.790 288 A HN 1.254 nan 8.150 nan 0.000 0.472 289 G N -0.640 108.125 108.800 -0.058 0.000 2.221 289 G HA2 -0.266 3.696 3.960 0.004 0.000 0.265 289 G HA3 -0.266 3.696 3.960 0.004 0.000 0.265 289 G C 0.001 174.887 174.900 -0.024 0.000 1.041 289 G CA 0.745 45.814 45.100 -0.052 0.000 0.807 289 G HN 0.601 nan 8.290 nan 0.000 0.502 290 K N 0.701 121.088 120.400 -0.022 0.000 2.270 290 K HA 0.498 4.820 4.320 0.004 0.000 0.255 290 K C -2.404 174.188 176.600 -0.013 0.000 0.936 290 K CA -2.206 54.073 56.287 -0.013 0.000 0.809 290 K CB 2.573 35.065 32.500 -0.014 0.000 1.131 290 K HN -0.017 nan 8.250 nan 0.000 0.427 291 P HA -0.021 nan 4.420 nan 0.000 0.268 291 P C -0.875 176.409 177.300 -0.027 0.000 1.205 291 P CA -0.263 62.830 63.100 -0.012 0.000 0.771 291 P CB 0.852 32.554 31.700 0.002 0.000 0.858 292 V N 4.708 124.601 119.914 -0.034 0.000 2.638 292 V HA 0.485 4.607 4.120 0.004 0.000 0.306 292 V C -0.634 175.421 176.094 -0.066 0.000 1.052 292 V CA -0.996 61.275 62.300 -0.050 0.000 0.885 292 V CB 1.524 33.328 31.823 -0.031 0.000 0.999 292 V HN 0.301 nan 8.190 nan 0.000 0.424 293 I N 6.351 126.859 120.570 -0.103 0.000 2.378 293 I HA 0.417 4.589 4.170 0.004 0.000 0.291 293 I C -0.145 175.911 176.117 -0.102 0.000 0.992 293 I CA -0.356 60.869 61.300 -0.125 0.000 1.154 293 I CB 1.563 39.422 38.000 -0.235 0.000 1.315 293 I HN 0.631 nan 8.210 nan 0.000 0.448 294 C N 6.916 126.171 119.300 -0.074 0.000 2.303 294 C HA 0.842 5.305 4.460 0.004 0.000 0.341 294 C C 0.469 175.425 174.990 -0.056 0.000 1.244 294 C CA -0.115 58.870 59.018 -0.056 0.000 1.765 294 C CB -1.052 26.664 27.740 -0.040 0.000 2.379 294 C HN 0.860 nan 8.230 nan 0.000 0.530 295 A N 4.872 127.661 122.820 -0.052 0.000 2.469 295 A HA 0.947 5.269 4.320 0.004 0.000 0.299 295 A C 0.046 177.620 177.584 -0.016 0.000 1.098 295 A CA 0.417 52.429 52.037 -0.041 0.000 0.737 295 A CB 1.005 19.962 19.000 -0.070 0.000 1.312 295 A HN 2.429 nan 8.150 nan 0.000 0.414 296 T N -0.774 113.780 114.554 0.000 0.000 0.541 296 T HA -0.154 4.198 4.350 0.004 0.000 0.774 296 T C -0.027 174.679 174.700 0.011 0.000 0.992 296 T CA 1.122 63.230 62.100 0.013 0.000 4.077 296 T CB -1.747 67.132 68.868 0.018 0.000 2.303 296 T HN 2.281 nan 8.240 nan 0.000 0.398 297 Q N 1.635 121.445 119.800 0.016 0.000 2.452 297 Q HA -0.227 4.115 4.340 0.004 0.000 0.318 297 Q C 1.016 177.021 176.000 0.008 0.000 1.386 297 Q CA 1.185 56.997 55.803 0.015 0.000 0.872 297 Q CB -1.007 27.741 28.738 0.016 0.000 1.151 297 Q HN 0.742 nan 8.270 nan 0.000 0.417 298 M N -0.766 118.837 119.600 0.005 0.000 2.384 298 M HA 0.088 4.570 4.480 0.004 0.000 0.258 298 M C 1.073 177.371 176.300 -0.004 0.000 1.130 298 M CA 1.241 56.538 55.300 -0.005 0.000 1.187 298 M CB 0.310 32.903 32.600 -0.012 0.000 1.307 298 M HN 0.358 nan 8.290 nan 0.000 0.468 299 L N -0.114 121.113 121.223 0.006 0.000 3.059 299 L HA 0.225 4.568 4.340 0.004 0.000 0.298 299 L C 1.283 178.167 176.870 0.024 0.000 1.304 299 L CA -0.156 54.697 54.840 0.021 0.000 0.855 299 L CB 0.559 42.637 42.059 0.032 0.000 1.266 299 L HN 0.251 nan 8.230 nan 0.000 0.572 300 E N 0.956 121.166 120.200 0.018 0.000 2.130 300 E HA -0.260 4.092 4.350 0.004 0.000 0.196 300 E C 2.085 178.692 176.600 0.011 0.000 0.998 300 E CA 1.899 58.306 56.400 0.011 0.000 0.806 300 E CB 0.288 30.000 29.700 0.019 0.000 0.738 300 E HN 0.595 nan 8.360 nan 0.000 0.459 301 S N -0.086 115.634 115.700 0.033 0.000 2.474 301 S HA -0.145 4.327 4.470 0.004 0.000 0.235 301 S C 1.825 176.457 174.600 0.053 0.000 0.997 301 S CA 0.848 59.079 58.200 0.051 0.000 0.949 301 S CB -0.167 63.066 63.200 0.055 0.000 0.766 301 S HN 0.310 nan 8.310 nan 0.000 0.517 302 M N 1.620 121.244 119.600 0.040 0.000 2.628 302 M HA 0.064 4.546 4.480 0.004 0.000 0.232 302 M C 1.217 177.553 176.300 0.060 0.000 1.128 302 M CA 0.452 55.785 55.300 0.055 0.000 1.040 302 M CB -0.486 32.150 32.600 0.061 0.000 1.608 302 M HN 0.351 nan 8.290 nan 0.000 0.507 303 T N -0.353 114.158 114.554 -0.072 0.000 2.746 303 T HA -0.145 4.207 4.350 0.004 0.000 0.267 303 T C 0.565 174.993 174.700 -0.453 0.000 1.039 303 T CA 1.550 63.440 62.100 -0.350 0.000 1.142 303 T CB -0.102 68.412 68.868 -0.590 0.000 0.866 303 T HN 0.485 nan 8.240 nan 0.000 0.444 304 Y N 0.227 120.630 120.300 0.171 0.000 2.448 304 Y HA 0.396 4.949 4.550 0.004 0.000 0.257 304 Y C 0.551 176.629 175.900 0.297 0.000 1.089 304 Y CA -1.288 56.922 58.100 0.184 0.000 1.245 304 Y CB -0.061 38.454 38.460 0.091 0.000 1.282 304 Y HN 0.136 nan 8.280 nan 0.000 0.529 305 N N 3.207 122.098 118.700 0.319 0.000 2.456 305 N HA 0.169 4.911 4.740 0.004 0.000 0.296 305 N C -2.110 173.333 175.510 -0.112 0.000 1.102 305 N CA -1.715 51.431 53.050 0.160 0.000 0.924 305 N CB 1.362 39.895 38.487 0.076 0.000 1.186 305 N HN -0.156 nan 8.380 nan 0.000 0.492 306 P HA -0.054 nan 4.420 nan 0.000 0.230 306 P C -0.401 176.616 177.300 -0.473 0.000 1.158 306 P CA 1.089 63.633 63.100 -0.926 0.000 0.769 306 P CB 0.526 31.859 31.700 -0.612 0.000 0.807 307 R N -0.198 120.153 120.500 -0.249 0.000 2.725 307 R HA 0.497 4.839 4.340 0.004 0.000 0.277 307 R C -2.666 173.610 176.300 -0.041 0.000 0.987 307 R CA -2.066 53.939 56.100 -0.158 0.000 0.901 307 R CB 2.100 32.312 30.300 -0.145 0.000 1.207 307 R HN -0.046 nan 8.270 nan 0.000 0.463 308 P HA 0.138 nan 4.420 nan 0.000 0.287 308 P C -0.535 176.808 177.300 0.072 0.000 1.296 308 P CA -0.500 62.648 63.100 0.080 0.000 0.811 308 P CB 0.630 32.414 31.700 0.141 0.000 1.211 309 T N -2.871 111.719 114.554 0.060 0.000 2.828 309 T HA 0.178 4.530 4.350 0.004 0.000 0.290 309 T C 1.377 176.113 174.700 0.060 0.000 1.019 309 T CA -0.478 61.652 62.100 0.050 0.000 1.031 309 T CB 0.597 69.488 68.868 0.038 0.000 1.001 309 T HN 0.342 nan 8.240 nan 0.000 0.531 310 R N 0.733 121.263 120.500 0.051 0.000 2.096 310 R HA -0.101 4.242 4.340 0.004 0.000 0.235 310 R C 2.501 178.823 176.300 0.038 0.000 1.127 310 R CA 1.529 57.659 56.100 0.050 0.000 0.968 310 R CB -1.060 29.264 30.300 0.041 0.000 0.861 310 R HN 0.875 nan 8.270 nan 0.000 0.440 311 A N 0.905 123.743 122.820 0.031 0.000 1.933 311 A HA -0.167 4.155 4.320 0.004 0.000 0.218 311 A C 1.893 179.489 177.584 0.020 0.000 1.175 311 A CA 1.414 53.465 52.037 0.025 0.000 0.628 311 A CB -0.317 18.696 19.000 0.022 0.000 0.814 311 A HN 0.454 nan 8.150 nan 0.000 0.444 312 E N -0.359 119.854 120.200 0.022 0.000 2.077 312 E HA -0.121 4.231 4.350 0.004 0.000 0.193 312 E C 1.976 178.569 176.600 -0.013 0.000 0.989 312 E CA 1.252 57.659 56.400 0.011 0.000 0.800 312 E CB -0.261 29.454 29.700 0.024 0.000 0.746 312 E HN 0.405 nan 8.360 nan 0.000 0.452 313 V N 1.471 121.379 119.914 -0.009 0.000 2.287 313 V HA -0.301 3.821 4.120 0.004 0.000 0.248 313 V C 2.571 178.635 176.094 -0.050 0.000 1.053 313 V CA 2.092 64.354 62.300 -0.064 0.000 1.027 313 V CB -0.751 31.058 31.823 -0.024 0.000 0.646 313 V HN 0.387 nan 8.190 nan 0.000 0.447 314 S N -0.028 115.670 115.700 -0.003 0.000 2.402 314 S HA -0.257 4.215 4.470 0.004 0.000 0.229 314 S C 1.800 176.414 174.600 0.023 0.000 1.021 314 S CA 1.664 59.879 58.200 0.024 0.000 0.974 314 S CB -0.515 62.709 63.200 0.040 0.000 0.800 314 S HN 0.622 nan 8.310 nan 0.000 0.484 315 D N 1.490 121.893 120.400 0.005 0.000 2.092 315 D HA -0.099 4.543 4.640 0.004 0.000 0.193 315 D C 1.902 178.187 176.300 -0.024 0.000 0.994 315 D CA 1.571 55.571 54.000 0.001 0.000 0.828 315 D CB -0.504 40.295 40.800 -0.002 0.000 0.963 315 D HN 0.307 nan 8.370 nan 0.000 0.450 316 V N 0.937 120.816 119.914 -0.059 0.000 2.295 316 V HA -0.227 3.895 4.120 0.004 0.000 0.246 316 V C 2.649 178.658 176.094 -0.140 0.000 1.049 316 V CA 1.950 64.190 62.300 -0.101 0.000 1.024 316 V CB -1.099 30.639 31.823 -0.141 0.000 0.648 316 V HN 0.335 nan 8.190 nan 0.000 0.447 317 A N 0.269 123.000 122.820 -0.149 0.000 1.902 317 A HA -0.226 4.096 4.320 0.004 0.000 0.217 317 A C 2.069 179.491 177.584 -0.269 0.000 1.181 317 A CA 2.015 53.894 52.037 -0.263 0.000 0.623 317 A CB -0.635 18.290 19.000 -0.126 0.000 0.818 317 A HN 0.599 nan 8.150 nan 0.000 0.443 318 N N 0.151 118.868 118.700 0.027 0.000 2.331 318 N HA -0.028 4.715 4.740 0.004 0.000 0.180 318 N C 1.856 177.420 175.510 0.090 0.000 1.019 318 N CA 1.164 54.329 53.050 0.191 0.000 0.881 318 N CB -0.381 38.212 38.487 0.177 0.000 0.972 318 N HN 0.476 nan 8.380 nan 0.000 0.435 319 A N 0.825 123.643 122.820 -0.003 0.000 1.902 319 A HA -0.090 4.232 4.320 0.004 0.000 0.217 319 A C 2.476 180.035 177.584 -0.042 0.000 1.181 319 A CA 1.258 53.285 52.037 -0.016 0.000 0.623 319 A CB -0.673 18.301 19.000 -0.043 0.000 0.818 319 A HN 0.091 nan 8.150 nan 0.000 0.443 320 V N -1.110 118.715 119.914 -0.149 0.000 2.307 320 V HA -0.213 3.909 4.120 0.004 0.000 0.245 320 V C 2.308 178.332 176.094 -0.116 0.000 1.045 320 V CA 1.936 64.107 62.300 -0.215 0.000 1.024 320 V CB -1.082 30.509 31.823 -0.388 0.000 0.651 320 V HN 0.526 nan 8.190 nan 0.000 0.449 321 F N 1.076 121.053 119.950 0.044 0.000 2.161 321 F HA -0.152 4.377 4.527 0.004 0.000 0.300 321 F C 2.239 178.158 175.800 0.199 0.000 1.089 321 F CA 1.405 59.474 58.000 0.115 0.000 1.282 321 F CB -1.318 37.730 39.000 0.080 0.000 1.010 321 F HN 0.245 nan 8.300 nan 0.000 0.485 322 N N -0.801 118.076 118.700 0.295 0.000 2.223 322 N HA -0.053 4.689 4.740 0.004 0.000 0.185 322 N C 1.478 177.169 175.510 0.301 0.000 1.016 322 N CA 0.939 54.124 53.050 0.226 0.000 0.863 322 N CB -0.233 38.329 38.487 0.124 0.000 0.983 322 N HN 0.409 nan 8.380 nan 0.000 0.429 323 G N -0.276 108.672 108.800 0.247 0.000 2.164 323 G HA2 -0.124 3.838 3.960 0.004 0.000 0.154 323 G HA3 -0.124 3.838 3.960 0.004 0.000 0.154 323 G C -0.004 174.909 174.900 0.023 0.000 1.014 323 G CA -0.116 45.087 45.100 0.171 0.000 0.683 323 G HN 0.481 nan 8.290 nan 0.000 0.500 324 A N 0.091 122.910 122.820 -0.001 0.000 2.511 324 A HA 0.512 4.834 4.320 0.004 0.000 0.242 324 A C 1.081 178.630 177.584 -0.057 0.000 1.069 324 A CA 1.280 53.299 52.037 -0.029 0.000 0.763 324 A CB 0.173 19.151 19.000 -0.038 0.000 1.001 324 A HN 0.320 nan 8.150 nan 0.000 0.498 325 D N 0.134 120.506 120.400 -0.047 0.000 2.123 325 D HA 0.035 4.677 4.640 0.004 0.000 0.200 325 D C 0.113 176.389 176.300 -0.041 0.000 0.976 325 D CA 1.465 55.438 54.000 -0.044 0.000 0.831 325 D CB 0.053 40.837 40.800 -0.028 0.000 0.974 325 D HN 0.561 nan 8.370 nan 0.000 0.469 326 C N -0.097 119.178 119.300 -0.042 0.000 2.802 326 C HA 0.720 5.183 4.460 0.004 0.000 0.307 326 C C -0.488 174.474 174.990 -0.048 0.000 1.222 326 C CA -1.168 57.828 59.018 -0.036 0.000 1.580 326 C CB 1.627 29.351 27.740 -0.026 0.000 2.119 326 C HN 0.117 nan 8.230 nan 0.000 0.479 327 V N 0.335 120.225 119.914 -0.039 0.000 2.735 327 V HA 0.769 4.892 4.120 0.004 0.000 0.310 327 V C -0.702 175.381 176.094 -0.019 0.000 1.061 327 V CA -0.613 61.663 62.300 -0.040 0.000 0.913 327 V CB 1.712 33.503 31.823 -0.053 0.000 1.005 327 V HN 0.991 nan 8.190 nan 0.000 0.428 328 M N 4.103 123.693 119.600 -0.016 0.000 2.465 328 M HA 0.715 5.197 4.480 0.004 0.000 0.316 328 M C -1.915 174.397 176.300 0.020 0.000 1.121 328 M CA -0.722 54.584 55.300 0.010 0.000 0.934 328 M CB 2.123 34.722 32.600 -0.001 0.000 1.692 328 M HN 0.761 nan 8.290 nan 0.000 0.444 329 L N 2.473 123.721 121.223 0.041 0.000 2.346 329 L HA 0.538 4.880 4.340 0.004 0.000 0.276 329 L C -0.062 176.845 176.870 0.060 0.000 1.006 329 L CA -0.292 54.573 54.840 0.042 0.000 0.817 329 L CB 2.151 44.235 42.059 0.042 0.000 1.272 329 L HN 0.812 nan 8.230 nan 0.000 0.421 330 S N 0.988 116.720 115.700 0.053 0.000 3.064 330 S HA 0.149 4.621 4.470 0.004 0.000 0.170 330 S C 1.573 176.207 174.600 0.056 0.000 0.713 330 S CA 0.384 58.626 58.200 0.069 0.000 0.891 330 S CB -0.267 62.975 63.200 0.070 0.000 0.772 330 S HN 0.858 nan 8.310 nan 0.000 0.701 331 G N 1.211 110.033 108.800 0.036 0.000 2.448 331 G HA2 -0.150 3.813 3.960 0.004 0.000 0.219 331 G HA3 -0.150 3.813 3.960 0.004 0.000 0.219 331 G C 0.999 175.875 174.900 -0.041 0.000 1.127 331 G CA 0.893 45.996 45.100 0.006 0.000 0.766 331 G HN 0.516 nan 8.290 nan 0.000 0.552 332 E N 0.183 120.365 120.200 -0.031 0.000 2.160 332 E HA -0.106 4.246 4.350 0.004 0.000 0.195 332 E C 2.715 179.311 176.600 -0.006 0.000 0.991 332 E CA 1.830 58.209 56.400 -0.035 0.000 0.810 332 E CB -0.172 29.529 29.700 0.002 0.000 0.742 332 E HN 0.616 nan 8.360 nan 0.000 0.466 333 T N -2.930 111.636 114.554 0.020 0.000 3.018 333 T HA 0.365 4.717 4.350 0.004 0.000 0.246 333 T C 2.018 176.744 174.700 0.043 0.000 1.026 333 T CA 0.230 62.352 62.100 0.036 0.000 1.081 333 T CB -0.012 68.888 68.868 0.053 0.000 0.970 333 T HN 0.131 nan 8.240 nan 0.000 0.475 334 A N 3.298 126.150 122.820 0.053 0.000 1.873 334 A HA 0.017 4.339 4.320 0.004 0.000 0.215 334 A C 2.199 179.816 177.584 0.056 0.000 1.186 334 A CA 1.764 53.846 52.037 0.076 0.000 0.616 334 A CB -0.412 18.648 19.000 0.099 0.000 0.823 334 A HN 0.734 nan 8.150 nan 0.000 0.442 335 K N -1.434 118.980 120.400 0.023 0.000 2.477 335 K HA 0.323 4.645 4.320 0.004 0.000 0.208 335 K C 0.778 177.365 176.600 -0.021 0.000 1.117 335 K CA 0.302 56.604 56.287 0.023 0.000 1.039 335 K CB 0.041 32.569 32.500 0.048 0.000 0.937 335 K HN 0.265 nan 8.250 nan 0.000 0.570 336 G N 1.543 110.290 108.800 -0.088 0.000 2.667 336 G HA2 -0.007 3.956 3.960 0.004 0.000 0.250 336 G HA3 -0.007 3.956 3.960 0.004 0.000 0.250 336 G C -0.006 174.824 174.900 -0.116 0.000 1.212 336 G CA -0.476 44.513 45.100 -0.185 0.000 0.874 336 G HN 0.219 nan 8.290 nan 0.000 0.561 337 K N -0.927 119.368 120.400 -0.175 0.000 2.314 337 K HA 0.092 4.414 4.320 0.004 0.000 0.198 337 K C -0.183 176.086 176.600 -0.551 0.000 1.045 337 K CA 0.502 56.572 56.287 -0.361 0.000 0.988 337 K CB 0.080 32.281 32.500 -0.498 0.000 0.783 337 K HN 0.530 nan 8.250 nan 0.000 0.484 338 Y N 0.350 120.651 120.300 0.003 0.000 2.480 338 Y HA 0.254 4.806 4.550 0.004 0.000 0.356 338 Y C -2.044 173.862 175.900 0.009 0.000 0.922 338 Y CA -2.241 55.864 58.100 0.010 0.000 1.146 338 Y CB 1.028 39.493 38.460 0.009 0.000 1.185 338 Y HN 0.085 nan 8.280 nan 0.000 0.624 339 P HA -0.163 nan 4.420 nan 0.000 0.215 339 P C 0.846 178.195 177.300 0.083 0.000 1.157 339 P CA 1.594 64.737 63.100 0.072 0.000 0.868 339 P CB 0.614 32.340 31.700 0.043 0.000 0.788 340 N N 0.293 119.043 118.700 0.084 0.000 2.084 340 N HA -0.146 4.597 4.740 0.004 0.000 0.190 340 N C 1.762 177.325 175.510 0.088 0.000 1.030 340 N CA 1.344 54.441 53.050 0.077 0.000 0.849 340 N CB -0.813 37.714 38.487 0.067 0.000 1.012 340 N HN 0.217 nan 8.380 nan 0.000 0.423 341 E N 0.444 120.710 120.200 0.110 0.000 2.110 341 E HA -0.077 4.276 4.350 0.004 0.000 0.193 341 E C 1.963 178.626 176.600 0.105 0.000 0.988 341 E CA 0.332 56.786 56.400 0.089 0.000 0.804 341 E CB -0.405 29.337 29.700 0.072 0.000 0.745 341 E HN 0.071 nan 8.360 nan 0.000 0.458 342 V N 0.001 119.988 119.914 0.121 0.000 2.358 342 V HA -0.213 3.909 4.120 0.004 0.000 0.246 342 V C 1.959 178.121 176.094 0.113 0.000 1.047 342 V CA 1.441 63.818 62.300 0.127 0.000 1.035 342 V CB -0.070 31.815 31.823 0.104 0.000 0.658 342 V HN 0.149 nan 8.190 nan 0.000 0.452 343 V N -0.158 119.809 119.914 0.089 0.000 2.358 343 V HA -0.293 3.829 4.120 0.004 0.000 0.246 343 V C 2.447 178.586 176.094 0.075 0.000 1.047 343 V CA 2.375 64.716 62.300 0.068 0.000 1.035 343 V CB -0.810 31.049 31.823 0.060 0.000 0.658 343 V HN 0.600 nan 8.190 nan 0.000 0.452 344 Q N -1.373 118.483 119.800 0.093 0.000 2.119 344 Q HA -0.209 4.133 4.340 0.004 0.000 0.201 344 Q C 2.254 178.348 176.000 0.157 0.000 0.972 344 Q CA 1.880 57.742 55.803 0.099 0.000 0.847 344 Q CB -0.249 28.540 28.738 0.085 0.000 0.903 344 Q HN 0.700 nan 8.270 nan 0.000 0.433 345 Y N 0.847 121.147 120.300 0.000 0.000 2.200 345 Y HA -0.163 4.389 4.550 0.003 0.000 0.290 345 Y C 2.137 178.029 175.900 -0.014 0.000 1.137 345 Y CA 1.270 59.364 58.100 -0.010 0.000 1.163 345 Y CB -0.329 38.121 38.460 -0.016 0.000 0.988 345 Y HN 0.077 nan 8.280 nan 0.000 0.518 346 M N -0.379 119.212 119.600 -0.014 0.000 2.080 346 M HA -0.220 4.263 4.480 0.004 0.000 0.260 346 M C 2.246 178.488 176.300 -0.097 0.000 1.068 346 M CA 2.293 57.530 55.300 -0.106 0.000 1.109 346 M CB -0.288 32.288 32.600 -0.040 0.000 1.342 346 M HN 0.252 nan 8.290 nan 0.000 0.405 347 A N 0.276 123.078 122.820 -0.030 0.000 1.902 347 A HA -0.227 4.095 4.320 0.004 0.000 0.217 347 A C 2.197 179.757 177.584 -0.040 0.000 1.181 347 A CA 2.010 54.032 52.037 -0.024 0.000 0.623 347 A CB -0.840 18.169 19.000 0.015 0.000 0.818 347 A HN 0.641 nan 8.150 nan 0.000 0.443 348 R N -0.329 120.163 120.500 -0.013 0.000 2.081 348 R HA -0.096 4.246 4.340 0.004 0.000 0.235 348 R C 1.956 178.203 176.300 -0.089 0.000 1.131 348 R CA 1.767 57.865 56.100 -0.003 0.000 0.960 348 R CB -0.397 29.976 30.300 0.121 0.000 0.856 348 R HN 0.583 nan 8.270 nan 0.000 0.436 349 I N -0.053 120.391 120.570 -0.209 0.000 2.179 349 I HA -0.359 3.814 4.170 0.004 0.000 0.242 349 I C 2.512 178.504 176.117 -0.208 0.000 1.088 349 I CA 1.019 62.164 61.300 -0.258 0.000 1.357 349 I CB -0.349 37.422 38.000 -0.382 0.000 1.051 349 I HN 0.316 nan 8.210 nan 0.000 0.409 350 C N 0.338 119.524 119.300 -0.190 0.000 2.413 350 C HA -0.175 4.287 4.460 0.004 0.000 0.276 350 C C 2.766 177.647 174.990 -0.182 0.000 1.236 350 C CA 0.556 59.458 59.018 -0.192 0.000 1.735 350 C CB -0.986 26.667 27.740 -0.144 0.000 2.031 350 C HN 0.496 nan 8.230 nan 0.000 0.474 351 L N 1.479 122.621 121.223 -0.135 0.000 2.042 351 L HA -0.131 4.212 4.340 0.004 0.000 0.210 351 L C 2.473 179.276 176.870 -0.111 0.000 1.076 351 L CA 2.292 57.059 54.840 -0.122 0.000 0.749 351 L CB -0.911 41.102 42.059 -0.076 0.000 0.893 351 L HN 0.327 nan 8.230 nan 0.000 0.432 352 E N -0.259 119.884 120.200 -0.095 0.000 2.051 352 E HA -0.169 4.183 4.350 0.004 0.000 0.192 352 E C 2.117 178.680 176.600 -0.061 0.000 0.991 352 E CA 1.610 57.973 56.400 -0.062 0.000 0.799 352 E CB -0.421 29.249 29.700 -0.049 0.000 0.748 352 E HN 0.518 nan 8.360 nan 0.000 0.449 353 A N 0.625 123.343 122.820 -0.169 0.000 1.902 353 A HA -0.261 4.061 4.320 0.004 0.000 0.217 353 A C 2.268 179.730 177.584 -0.203 0.000 1.181 353 A CA 1.887 53.714 52.037 -0.350 0.000 0.623 353 A CB -0.805 17.711 19.000 -0.807 0.000 0.818 353 A HN 0.461 nan 8.150 nan 0.000 0.443 354 Q N -0.080 119.602 119.800 -0.196 0.000 2.096 354 Q HA -0.165 4.177 4.340 0.004 0.000 0.204 354 Q C 2.103 178.083 176.000 -0.032 0.000 0.982 354 Q CA 1.917 57.639 55.803 -0.134 0.000 0.850 354 Q CB -0.169 28.445 28.738 -0.207 0.000 0.901 354 Q HN 0.608 nan 8.270 nan 0.000 0.422 355 S N 0.130 115.816 115.700 -0.024 0.000 2.419 355 S HA -0.088 4.384 4.470 0.004 0.000 0.233 355 S C 1.751 176.436 174.600 0.141 0.000 1.016 355 S CA 0.932 59.151 58.200 0.032 0.000 0.974 355 S CB -0.079 63.124 63.200 0.006 0.000 0.786 355 S HN 0.542 nan 8.310 nan 0.000 0.492 356 A N 0.398 123.339 122.820 0.201 0.000 2.081 356 A HA 0.363 4.685 4.320 0.004 0.000 0.214 356 A C 0.841 178.678 177.584 0.421 0.000 1.158 356 A CA -0.090 52.127 52.037 0.300 0.000 0.724 356 A CB -0.169 19.029 19.000 0.330 0.000 0.826 356 A HN 0.454 nan 8.150 nan 0.000 0.463 357 L N 0.963 122.419 121.223 0.389 0.000 2.410 357 L HA 0.189 4.531 4.340 0.004 0.000 0.273 357 L C -0.229 176.724 176.870 0.139 0.000 1.152 357 L CA -0.490 54.559 54.840 0.349 0.000 0.855 357 L CB 0.432 42.653 42.059 0.270 0.000 1.129 357 L HN 0.216 nan 8.230 nan 0.000 0.463 358 N N 3.245 121.971 118.700 0.045 0.000 2.482 358 N HA 0.054 4.797 4.740 0.004 0.000 0.242 358 N C 0.561 176.163 175.510 0.153 0.000 1.100 358 N CA -0.078 52.853 53.050 -0.198 0.000 0.946 358 N CB 0.882 39.187 38.487 -0.303 0.000 1.227 358 N HN 0.607 nan 8.380 nan 0.000 0.508 359 E N 1.348 121.657 120.200 0.180 0.000 2.153 359 E HA -0.206 4.146 4.350 0.004 0.000 0.194 359 E C 0.842 177.676 176.600 0.391 0.000 0.988 359 E CA 1.060 57.633 56.400 0.290 0.000 0.811 359 E CB -0.218 29.638 29.700 0.259 0.000 0.746 359 E HN 0.655 nan 8.360 nan 0.000 0.466 360 Y N 0.398 120.802 120.300 0.173 0.000 2.256 360 Y HA -0.251 4.303 4.550 0.007 0.000 0.288 360 Y C 1.948 177.892 175.900 0.075 0.000 1.155 360 Y CA 1.063 59.140 58.100 -0.039 0.000 1.203 360 Y CB -0.063 38.257 38.460 -0.233 0.000 0.980 360 Y HN -0.112 nan 8.280 nan 0.000 0.530 361 V N -0.452 119.569 119.914 0.179 0.000 2.332 361 V HA -0.330 3.792 4.120 0.004 0.000 0.248 361 V C 2.064 178.133 176.094 -0.042 0.000 1.055 361 V CA 2.116 64.440 62.300 0.041 0.000 1.038 361 V CB -0.935 30.894 31.823 0.010 0.000 0.651 361 V HN 0.319 nan 8.190 nan 0.000 0.450 362 F N -0.631 119.320 119.950 0.001 0.000 2.113 362 F HA -0.128 4.401 4.527 0.003 0.000 0.297 362 F C 2.181 177.974 175.800 -0.012 0.000 1.103 362 F CA 2.035 60.037 58.000 0.003 0.000 1.248 362 F CB -0.838 38.193 39.000 0.051 0.000 0.999 362 F HN 0.175 nan 8.300 nan 0.000 0.475 363 F N 1.185 121.172 119.950 0.062 0.000 2.069 363 F HA -0.277 4.252 4.527 0.003 0.000 0.298 363 F C 2.370 178.079 175.800 -0.150 0.000 1.113 363 F CA 2.156 60.140 58.000 -0.027 0.000 1.214 363 F CB -1.039 37.876 39.000 -0.142 0.000 0.978 363 F HN 0.016 nan 8.300 nan 0.000 0.474 364 N N -0.357 117.956 118.700 -0.645 0.000 2.084 364 N HA -0.194 4.549 4.740 0.004 0.000 0.190 364 N C 1.939 177.221 175.510 -0.381 0.000 1.030 364 N CA 1.673 54.323 53.050 -0.667 0.000 0.849 364 N CB -0.172 38.019 38.487 -0.493 0.000 1.012 364 N HN 0.342 nan 8.380 nan 0.000 0.423 365 S N 1.035 116.582 115.700 -0.255 0.000 2.359 365 S HA -0.104 4.368 4.470 0.004 0.000 0.224 365 S C 2.067 176.567 174.600 -0.167 0.000 1.035 365 S CA 0.994 59.080 58.200 -0.191 0.000 1.018 365 S CB -0.223 62.857 63.200 -0.199 0.000 0.876 365 S HN 0.323 nan 8.310 nan 0.000 0.448 366 I N 1.236 121.711 120.570 -0.159 0.000 2.252 366 I HA -0.159 4.013 4.170 0.004 0.000 0.245 366 I C 2.523 178.590 176.117 -0.082 0.000 1.102 366 I CA 1.083 62.303 61.300 -0.134 0.000 1.385 366 I CB -0.233 37.658 38.000 -0.182 0.000 1.064 366 I HN 0.216 nan 8.210 nan 0.000 0.414 367 K N 1.517 121.842 120.400 -0.125 0.000 2.032 367 K HA -0.210 4.112 4.320 0.004 0.000 0.209 367 K C 2.034 178.569 176.600 -0.109 0.000 1.048 367 K CA 1.531 57.757 56.287 -0.101 0.000 0.927 367 K CB 0.016 32.234 32.500 -0.470 0.000 0.712 367 K HN 0.199 nan 8.250 nan 0.000 0.441 368 K N 0.374 120.682 120.400 -0.153 0.000 2.280 368 K HA -0.100 4.222 4.320 0.004 0.000 0.202 368 K C 1.809 178.371 176.600 -0.063 0.000 1.047 368 K CA 0.873 57.096 56.287 -0.106 0.000 0.942 368 K CB 0.005 32.438 32.500 -0.112 0.000 0.739 368 K HN 0.222 nan 8.250 nan 0.000 0.457 369 L N 0.897 122.087 121.223 -0.055 0.000 2.558 369 L HA -0.017 4.325 4.340 0.004 0.000 0.225 369 L C 0.469 177.341 176.870 0.004 0.000 1.128 369 L CA 0.033 54.855 54.840 -0.030 0.000 0.868 369 L CB 0.006 42.039 42.059 -0.043 0.000 1.006 369 L HN 0.074 nan 8.230 nan 0.000 0.454 370 Q N 0.483 120.293 119.800 0.016 0.000 2.337 370 Q HA 0.012 4.354 4.340 0.004 0.000 0.270 370 Q C -0.316 175.718 176.000 0.057 0.000 1.002 370 Q CA 0.222 56.056 55.803 0.052 0.000 0.888 370 Q CB 0.541 29.319 28.738 0.066 0.000 1.222 370 Q HN 0.213 nan 8.270 nan 0.000 0.400 371 H N 1.438 120.503 119.070 -0.008 0.000 2.646 371 H HA 0.335 4.893 4.556 0.004 0.000 0.325 371 H C -0.861 174.461 175.328 -0.010 0.000 1.075 371 H CA -0.305 55.735 56.048 -0.012 0.000 1.421 371 H CB 0.294 30.048 29.762 -0.013 0.000 1.461 371 H HN 0.413 nan 8.280 nan 0.000 0.525 372 I N 8.121 128.361 120.570 -0.550 0.000 2.336 372 I HA 0.233 4.406 4.170 0.004 0.000 0.292 372 I C -1.831 173.878 176.117 -0.680 0.000 0.991 372 I CA -2.050 58.975 61.300 -0.458 0.000 1.227 372 I CB 1.385 39.255 38.000 -0.216 0.000 1.366 372 I HN 0.698 nan 8.210 nan 0.000 0.466 373 P HA 0.239 nan 4.420 nan 0.000 0.276 373 P C -0.782 176.432 177.300 -0.144 0.000 1.230 373 P CA -0.347 62.633 63.100 -0.200 0.000 0.776 373 P CB 0.658 32.307 31.700 -0.085 0.000 0.888 374 M N 1.356 120.908 119.600 -0.080 0.000 2.255 374 M HA 0.170 4.652 4.480 0.004 0.000 0.336 374 M C 1.183 177.480 176.300 -0.004 0.000 1.135 374 M CA -0.271 55.019 55.300 -0.017 0.000 1.145 374 M CB 0.713 33.304 32.600 -0.015 0.000 1.473 374 M HN 0.410 nan 8.290 nan 0.000 0.462 375 S N 1.332 117.034 115.700 0.004 0.000 2.600 375 S HA 0.361 4.834 4.470 0.004 0.000 0.265 375 S C 1.078 175.674 174.600 -0.007 0.000 1.325 375 S CA -0.342 57.849 58.200 -0.015 0.000 1.002 375 S CB 1.033 64.198 63.200 -0.058 0.000 0.921 375 S HN 0.763 nan 8.310 nan 0.000 0.554 376 A N 1.728 124.560 122.820 0.020 0.000 1.892 376 A HA -0.213 4.110 4.320 0.004 0.000 0.218 376 A C 1.905 179.557 177.584 0.114 0.000 1.188 376 A CA 2.056 54.148 52.037 0.092 0.000 0.631 376 A CB -1.414 17.709 19.000 0.205 0.000 0.822 376 A HN 1.014 nan 8.150 nan 0.000 0.447 377 D N -0.197 120.221 120.400 0.030 0.000 2.092 377 D HA -0.212 4.430 4.640 0.004 0.000 0.193 377 D C 1.669 177.996 176.300 0.046 0.000 0.994 377 D CA 1.702 55.730 54.000 0.046 0.000 0.828 377 D CB -0.886 39.760 40.800 -0.256 0.000 0.963 377 D HN 0.454 nan 8.370 nan 0.000 0.450 378 E N 0.833 121.043 120.200 0.017 0.000 2.058 378 E HA -0.087 4.266 4.350 0.004 0.000 0.194 378 E C 2.128 178.721 176.600 -0.011 0.000 0.997 378 E CA 1.815 58.250 56.400 0.059 0.000 0.801 378 E CB -0.619 29.122 29.700 0.068 0.000 0.746 378 E HN 0.350 nan 8.360 nan 0.000 0.450 379 A N -0.181 122.630 122.820 -0.015 0.000 1.902 379 A HA -0.146 4.176 4.320 0.004 0.000 0.217 379 A C 2.501 180.055 177.584 -0.051 0.000 1.181 379 A CA 1.623 53.635 52.037 -0.041 0.000 0.623 379 A CB -0.779 18.210 19.000 -0.019 0.000 0.818 379 A HN 0.196 nan 8.150 nan 0.000 0.443 380 V N -0.787 119.119 119.914 -0.014 0.000 2.295 380 V HA -0.323 3.800 4.120 0.004 0.000 0.246 380 V C 2.688 178.755 176.094 -0.045 0.000 1.049 380 V CA 2.144 64.432 62.300 -0.019 0.000 1.024 380 V CB -0.994 30.838 31.823 0.015 0.000 0.648 380 V HN 0.726 nan 8.190 nan 0.000 0.447 381 C N 0.466 119.745 119.300 -0.035 0.000 2.453 381 C HA -0.116 4.347 4.460 0.004 0.000 0.277 381 C C 3.256 178.134 174.990 -0.186 0.000 1.262 381 C CA 1.278 60.274 59.018 -0.037 0.000 1.718 381 C CB -1.100 26.691 27.740 0.084 0.000 2.031 381 C HN 0.766 nan 8.230 nan 0.000 0.480 382 S N 1.237 116.648 115.700 -0.481 0.000 2.370 382 S HA -0.171 4.301 4.470 0.004 0.000 0.226 382 S C 1.750 176.266 174.600 -0.140 0.000 1.033 382 S CA 2.020 59.815 58.200 -0.675 0.000 1.011 382 S CB -0.746 61.906 63.200 -0.914 0.000 0.852 382 S HN 0.588 nan 8.310 nan 0.000 0.457 383 S N 2.546 118.183 115.700 -0.105 0.000 2.368 383 S HA 0.050 4.523 4.470 0.004 0.000 0.225 383 S C 2.375 176.946 174.600 -0.047 0.000 1.030 383 S CA 1.080 59.260 58.200 -0.034 0.000 0.999 383 S CB -0.945 62.231 63.200 -0.040 0.000 0.844 383 S HN 0.794 nan 8.310 nan 0.000 0.459 384 A N 1.160 123.937 122.820 -0.071 0.000 1.883 384 A HA -0.077 4.245 4.320 0.004 0.000 0.217 384 A C 2.359 179.882 177.584 -0.101 0.000 1.186 384 A CA 1.694 53.685 52.037 -0.076 0.000 0.624 384 A CB -0.975 17.988 19.000 -0.063 0.000 0.822 384 A HN 0.348 nan 8.150 nan 0.000 0.444 385 V N 1.050 120.891 119.914 -0.121 0.000 2.358 385 V HA -0.266 3.856 4.120 0.004 0.000 0.246 385 V C 2.463 178.366 176.094 -0.319 0.000 1.047 385 V CA 2.067 64.237 62.300 -0.217 0.000 1.035 385 V CB -0.993 30.730 31.823 -0.167 0.000 0.658 385 V HN 0.742 nan 8.190 nan 0.000 0.452 386 N N 0.198 118.742 118.700 -0.261 0.000 2.104 386 N HA -0.186 4.557 4.740 0.004 0.000 0.190 386 N C 1.914 177.436 175.510 0.020 0.000 1.024 386 N CA 1.877 54.891 53.050 -0.060 0.000 0.853 386 N CB 0.015 38.627 38.487 0.209 0.000 1.008 386 N HN 0.459 nan 8.380 nan 0.000 0.424 387 S N 0.116 115.796 115.700 -0.033 0.000 2.399 387 S HA -0.065 4.407 4.470 0.004 0.000 0.231 387 S C 2.107 176.664 174.600 -0.071 0.000 1.022 387 S CA 0.609 58.780 58.200 -0.049 0.000 0.983 387 S CB -0.156 62.996 63.200 -0.080 0.000 0.803 387 S HN 0.172 nan 8.310 nan 0.000 0.480 388 V N 0.645 120.486 119.914 -0.123 0.000 2.261 388 V HA -0.213 3.909 4.120 0.004 0.000 0.246 388 V C 1.935 177.925 176.094 -0.173 0.000 1.047 388 V CA 1.752 63.939 62.300 -0.189 0.000 1.015 388 V CB -0.817 30.814 31.823 -0.321 0.000 0.642 388 V HN 0.467 nan 8.190 nan 0.000 0.446 389 Y N 0.593 120.851 120.300 -0.070 0.000 2.181 389 Y HA -0.203 4.349 4.550 0.003 0.000 0.288 389 Y C 2.588 178.495 175.900 0.012 0.000 1.146 389 Y CA 1.825 59.925 58.100 -0.001 0.000 1.164 389 Y CB -0.367 38.141 38.460 0.079 0.000 0.982 389 Y HN 0.331 nan 8.280 nan 0.000 0.515 390 E N -0.963 119.330 120.200 0.155 0.000 2.107 390 E HA -0.141 4.211 4.350 0.004 0.000 0.191 390 E C 1.939 178.574 176.600 0.059 0.000 0.982 390 E CA 1.696 58.153 56.400 0.095 0.000 0.809 390 E CB -0.139 29.602 29.700 0.069 0.000 0.756 390 E HN 0.523 nan 8.360 nan 0.000 0.459 391 T N -2.140 112.433 114.554 0.031 0.000 3.086 391 T HA 0.149 4.501 4.350 0.004 0.000 0.250 391 T C 0.494 175.278 174.700 0.140 0.000 1.074 391 T CA -0.244 61.894 62.100 0.064 0.000 0.988 391 T CB 0.018 68.838 68.868 -0.080 0.000 0.988 391 T HN -0.009 nan 8.240 nan 0.000 0.530 392 K N 1.068 121.513 120.400 0.075 0.000 3.077 392 K HA -0.122 4.200 4.320 0.004 0.000 0.264 392 K C 0.321 176.958 176.600 0.061 0.000 1.008 392 K CA 0.041 56.360 56.287 0.052 0.000 0.740 392 K CB -2.186 30.354 32.500 0.067 0.000 1.273 392 K HN 0.735 nan 8.250 nan 0.000 0.477 393 A N 1.045 123.892 122.820 0.045 0.000 2.483 393 A HA 0.091 4.413 4.320 0.004 0.000 0.238 393 A C 1.088 178.665 177.584 -0.011 0.000 1.070 393 A CA 0.214 52.288 52.037 0.061 0.000 0.770 393 A CB 0.354 19.365 19.000 0.018 0.000 1.008 393 A HN 0.248 nan 8.150 nan 0.000 0.497 394 K N 0.089 120.493 120.400 0.007 0.000 2.358 394 K HA 0.433 4.756 4.320 0.004 0.000 0.197 394 K C 0.170 176.730 176.600 -0.067 0.000 1.025 394 K CA 1.036 57.309 56.287 -0.023 0.000 1.104 394 K CB 0.252 32.762 32.500 0.016 0.000 0.855 394 K HN 0.877 nan 8.250 nan 0.000 0.531 395 A N 0.522 123.308 122.820 -0.056 0.000 2.608 395 A HA 0.722 5.044 4.320 0.004 0.000 0.292 395 A C -1.287 176.262 177.584 -0.058 0.000 1.066 395 A CA -0.732 51.257 52.037 -0.081 0.000 0.676 395 A CB 1.167 20.178 19.000 0.019 0.000 1.277 395 A HN 0.054 nan 8.150 nan 0.000 0.413 396 M N 1.013 120.570 119.600 -0.071 0.000 2.528 396 M HA 0.601 5.084 4.480 0.004 0.000 0.321 396 M C -1.168 175.130 176.300 -0.005 0.000 1.153 396 M CA -0.915 54.360 55.300 -0.042 0.000 0.951 396 M CB 2.140 34.702 32.600 -0.062 0.000 1.705 396 M HN 0.360 nan 8.290 nan 0.000 0.451 397 V N 3.097 123.017 119.914 0.009 0.000 2.443 397 V HA 0.482 4.604 4.120 0.004 0.000 0.293 397 V C -0.748 175.358 176.094 0.019 0.000 1.021 397 V CA -0.714 61.599 62.300 0.022 0.000 0.848 397 V CB 1.981 33.824 31.823 0.034 0.000 0.998 397 V HN 0.637 nan 8.190 nan 0.000 0.424 398 V N 6.242 126.165 119.914 0.015 0.000 2.444 398 V HA 0.460 4.583 4.120 0.004 0.000 0.294 398 V C -0.480 175.627 176.094 0.022 0.000 1.022 398 V CA -0.676 61.639 62.300 0.024 0.000 0.850 398 V CB 1.673 33.510 31.823 0.023 0.000 0.992 398 V HN 0.579 nan 8.190 nan 0.000 0.426 399 L N 4.193 125.438 121.223 0.036 0.000 2.281 399 L HA 0.610 4.953 4.340 0.004 0.000 0.285 399 L C 0.386 177.276 176.870 0.033 0.000 1.074 399 L CA 0.768 55.617 54.840 0.015 0.000 0.817 399 L CB 1.267 43.323 42.059 -0.006 0.000 1.168 399 L HN 0.737 nan 8.230 nan 0.000 0.434 400 S N 2.606 118.324 115.700 0.030 0.000 2.619 400 S HA 0.463 4.936 4.470 0.004 0.000 0.280 400 S C 0.455 175.085 174.600 0.050 0.000 1.150 400 S CA -0.686 57.541 58.200 0.045 0.000 0.978 400 S CB 0.751 63.980 63.200 0.048 0.000 1.041 400 S HN 0.615 nan 8.310 nan 0.000 0.485 401 N N 2.052 120.784 118.700 0.052 0.000 2.278 401 N HA -0.031 4.711 4.740 0.004 0.000 0.181 401 N C 1.816 177.364 175.510 0.063 0.000 1.023 401 N CA 1.829 54.917 53.050 0.063 0.000 0.862 401 N CB -0.367 38.153 38.487 0.055 0.000 1.003 401 N HN 0.812 nan 8.380 nan 0.000 0.431 402 T N -3.233 111.354 114.554 0.055 0.000 3.067 402 T HA 0.295 4.647 4.350 0.004 0.000 0.257 402 T C 1.398 176.124 174.700 0.043 0.000 1.105 402 T CA 0.970 63.098 62.100 0.047 0.000 1.104 402 T CB 0.390 69.284 68.868 0.044 0.000 0.925 402 T HN 0.295 nan 8.240 nan 0.000 0.498 403 G N 1.560 110.388 108.800 0.047 0.000 2.194 403 G HA2 -0.313 3.649 3.960 0.004 0.000 0.236 403 G HA3 -0.313 3.649 3.960 0.004 0.000 0.236 403 G C 0.916 175.843 174.900 0.045 0.000 0.987 403 G CA 0.524 45.649 45.100 0.042 0.000 0.635 403 G HN 0.612 nan 8.290 nan 0.000 0.520 404 R N 1.368 121.899 120.500 0.051 0.000 2.080 404 R HA -0.118 4.224 4.340 0.004 0.000 0.236 404 R C 3.020 179.359 176.300 0.066 0.000 1.137 404 R CA 2.830 58.962 56.100 0.054 0.000 0.943 404 R CB -0.410 29.927 30.300 0.061 0.000 0.846 404 R HN 0.733 nan 8.270 nan 0.000 0.431 405 S N -0.094 115.654 115.700 0.081 0.000 2.402 405 S HA -0.064 4.408 4.470 0.004 0.000 0.229 405 S C 2.147 176.792 174.600 0.074 0.000 1.021 405 S CA 0.882 59.136 58.200 0.090 0.000 0.974 405 S CB -0.235 63.023 63.200 0.097 0.000 0.800 405 S HN 0.475 nan 8.310 nan 0.000 0.484 406 A N 2.346 125.200 122.820 0.057 0.000 1.898 406 A HA 0.024 4.346 4.320 0.004 0.000 0.216 406 A C 2.411 180.024 177.584 0.049 0.000 1.181 406 A CA 1.200 53.265 52.037 0.046 0.000 0.620 406 A CB -0.570 18.450 19.000 0.033 0.000 0.819 406 A HN 0.545 nan 8.150 nan 0.000 0.442 407 R N -1.358 119.170 120.500 0.047 0.000 2.115 407 R HA -0.041 4.301 4.340 0.004 0.000 0.230 407 R C 1.979 178.311 176.300 0.053 0.000 1.111 407 R CA 1.170 57.294 56.100 0.040 0.000 0.976 407 R CB -0.391 29.927 30.300 0.030 0.000 0.870 407 R HN 0.453 nan 8.270 nan 0.000 0.445 408 L N 0.375 121.645 121.223 0.078 0.000 2.109 408 L HA -0.102 4.241 4.340 0.004 0.000 0.207 408 L C 2.014 179.010 176.870 0.210 0.000 1.086 408 L CA 1.402 56.317 54.840 0.124 0.000 0.760 408 L CB -0.128 42.009 42.059 0.129 0.000 0.910 408 L HN -0.100 nan 8.230 nan 0.000 0.437 409 V N -0.426 119.585 119.914 0.162 0.000 2.307 409 V HA -0.228 3.894 4.120 0.004 0.000 0.245 409 V C 2.715 178.907 176.094 0.163 0.000 1.045 409 V CA 1.465 63.869 62.300 0.173 0.000 1.024 409 V CB -1.118 30.758 31.823 0.088 0.000 0.651 409 V HN 0.541 nan 8.190 nan 0.000 0.449 410 A N 0.010 122.886 122.820 0.093 0.000 1.940 410 A HA -0.291 4.032 4.320 0.004 0.000 0.219 410 A C 2.318 179.935 177.584 0.055 0.000 1.176 410 A CA 2.205 54.278 52.037 0.060 0.000 0.631 410 A CB -0.571 18.448 19.000 0.031 0.000 0.814 410 A HN 0.558 nan 8.150 nan 0.000 0.446 411 K N -1.512 118.908 120.400 0.032 0.000 2.113 411 K HA -0.220 4.103 4.320 0.004 0.000 0.208 411 K C 1.244 177.776 176.600 -0.114 0.000 1.047 411 K CA 1.946 58.186 56.287 -0.079 0.000 0.928 411 K CB -0.337 32.059 32.500 -0.174 0.000 0.716 411 K HN 0.552 nan 8.250 nan 0.000 0.446 412 Y N 0.800 121.189 120.300 0.147 0.000 2.490 412 Y HA 0.180 4.732 4.550 0.003 0.000 0.281 412 Y C -0.073 176.002 175.900 0.292 0.000 1.174 412 Y CA 0.060 58.324 58.100 0.272 0.000 1.295 412 Y CB 0.389 39.050 38.460 0.335 0.000 1.062 412 Y HN -0.007 nan 8.280 nan 0.000 0.522 413 R N -0.275 120.376 120.500 0.252 0.000 3.146 413 R HA -0.148 4.194 4.340 0.004 0.000 0.250 413 R C -2.961 173.469 176.300 0.217 0.000 0.912 413 R CA 0.244 56.454 56.100 0.184 0.000 0.633 413 R CB -2.019 28.387 30.300 0.176 0.000 1.180 413 R HN 0.267 nan 8.270 nan 0.000 0.464 414 P HA -0.002 nan 4.420 nan 0.000 0.272 414 P C 0.282 177.519 177.300 -0.106 0.000 1.230 414 P CA -0.133 62.886 63.100 -0.136 0.000 0.788 414 P CB 0.425 32.011 31.700 -0.191 0.000 0.949 415 N N 0.182 118.695 118.700 -0.311 0.000 2.378 415 N HA 0.092 4.834 4.740 0.004 0.000 0.243 415 N C -0.165 175.330 175.510 -0.026 0.000 1.137 415 N CA -0.501 52.515 53.050 -0.057 0.000 0.862 415 N CB -1.273 37.228 38.487 0.023 0.000 1.116 415 N HN 0.458 nan 8.380 nan 0.000 0.499 416 C N -3.070 116.157 119.300 -0.121 0.000 3.241 416 C HA 0.754 5.216 4.460 0.004 0.000 0.312 416 C C -3.031 171.615 174.990 -0.573 0.000 1.350 416 C CA -1.944 56.897 59.018 -0.295 0.000 1.415 416 C CB 1.465 29.049 27.740 -0.260 0.000 1.770 416 C HN 0.034 nan 8.230 nan 0.000 0.466 417 P HA 0.427 nan 4.420 nan 0.000 0.271 417 P C -0.846 176.214 177.300 -0.400 0.000 1.218 417 P CA 0.164 62.690 63.100 -0.956 0.000 0.780 417 P CB 0.299 31.166 31.700 -1.389 0.000 0.901 418 I N 1.795 122.233 120.570 -0.220 0.000 2.339 418 I HA 0.236 4.408 4.170 0.004 0.000 0.290 418 I C -0.379 175.724 176.117 -0.024 0.000 0.994 418 I CA -0.873 60.373 61.300 -0.090 0.000 1.191 418 I CB 1.543 39.514 38.000 -0.048 0.000 1.343 418 I HN -0.055 nan 8.210 nan 0.000 0.458 419 V N 5.967 125.890 119.914 0.014 0.000 2.347 419 V HA 0.184 4.306 4.120 0.004 0.000 0.280 419 V C -0.111 175.970 176.094 -0.021 0.000 1.021 419 V CA -0.578 61.735 62.300 0.022 0.000 0.847 419 V CB 1.437 33.335 31.823 0.125 0.000 0.990 419 V HN 0.868 nan 8.190 nan 0.000 0.444 420 C N 7.022 126.291 119.300 -0.052 0.000 2.285 420 C HA 0.684 5.147 4.460 0.004 0.000 0.335 420 C C 0.107 175.069 174.990 -0.047 0.000 1.267 420 C CA -0.280 58.720 59.018 -0.031 0.000 1.762 420 C CB 0.085 27.819 27.740 -0.011 0.000 2.365 420 C HN 0.692 nan 8.230 nan 0.000 0.527 421 V N 6.877 126.776 119.914 -0.025 0.000 2.350 421 V HA 0.526 4.648 4.120 0.004 0.000 0.276 421 V C 0.551 176.655 176.094 0.016 0.000 1.028 421 V CA 0.092 62.383 62.300 -0.016 0.000 0.860 421 V CB 1.270 33.064 31.823 -0.048 0.000 0.990 421 V HN 0.991 nan 8.190 nan 0.000 0.453 422 T N 2.077 116.677 114.554 0.077 0.000 2.907 422 T HA 0.403 4.755 4.350 0.004 0.000 0.292 422 T C 0.878 175.698 174.700 0.200 0.000 1.043 422 T CA 0.219 62.390 62.100 0.118 0.000 1.003 422 T CB 1.854 70.795 68.868 0.121 0.000 1.084 422 T HN 0.819 nan 8.240 nan 0.000 0.483 423 T N 0.968 115.638 114.554 0.193 0.000 3.144 423 T HA 0.365 4.718 4.350 0.004 0.000 0.249 423 T C 0.488 175.423 174.700 0.393 0.000 1.089 423 T CA -0.229 62.007 62.100 0.226 0.000 0.989 423 T CB -0.168 68.812 68.868 0.187 0.000 0.992 423 T HN 0.496 nan 8.240 nan 0.000 0.540 424 R N 0.364 121.085 120.500 0.368 0.000 2.476 424 R HA 0.514 4.856 4.340 0.004 0.000 0.305 424 R C 0.556 176.924 176.300 0.112 0.000 0.965 424 R CA -0.637 55.615 56.100 0.253 0.000 0.867 424 R CB 1.726 32.100 30.300 0.122 0.000 1.176 424 R HN 0.066 nan 8.270 nan 0.000 0.447 425 L N 1.815 122.912 121.223 -0.210 0.000 2.079 425 L HA -0.258 4.084 4.340 0.004 0.000 0.210 425 L C 2.517 179.285 176.870 -0.170 0.000 1.081 425 L CA 1.675 56.271 54.840 -0.408 0.000 0.752 425 L CB -0.138 41.532 42.059 -0.648 0.000 0.896 425 L HN 0.704 nan 8.230 nan 0.000 0.433 426 Q N -0.724 119.014 119.800 -0.103 0.000 2.224 426 Q HA -0.174 4.169 4.340 0.004 0.000 0.203 426 Q C 1.940 177.922 176.000 -0.030 0.000 0.970 426 Q CA 1.797 57.561 55.803 -0.064 0.000 0.865 426 Q CB 0.127 28.836 28.738 -0.049 0.000 0.922 426 Q HN 0.398 nan 8.270 nan 0.000 0.445 427 T N -0.304 114.249 114.554 -0.002 0.000 2.777 427 T HA -0.165 4.187 4.350 0.004 0.000 0.266 427 T C 1.888 176.595 174.700 0.013 0.000 1.040 427 T CA 1.228 63.340 62.100 0.020 0.000 1.141 427 T CB -0.474 68.424 68.868 0.050 0.000 0.868 427 T HN 0.431 nan 8.240 nan 0.000 0.444 428 C N 1.416 120.721 119.300 0.008 0.000 2.398 428 C HA -0.094 4.368 4.460 0.004 0.000 0.276 428 C C 2.897 177.879 174.990 -0.013 0.000 1.222 428 C CA 0.698 59.714 59.018 -0.003 0.000 1.746 428 C CB -1.009 26.720 27.740 -0.019 0.000 2.039 428 C HN 0.542 nan 8.230 nan 0.000 0.470 429 R N 0.037 120.519 120.500 -0.030 0.000 2.073 429 R HA -0.117 4.225 4.340 0.004 0.000 0.229 429 R C 2.319 178.614 176.300 -0.008 0.000 1.120 429 R CA 1.229 57.313 56.100 -0.026 0.000 0.967 429 R CB -0.380 29.892 30.300 -0.047 0.000 0.862 429 R HN 0.660 nan 8.270 nan 0.000 0.436 430 Q N 0.456 120.252 119.800 -0.006 0.000 2.224 430 Q HA -0.042 4.300 4.340 0.004 0.000 0.203 430 Q C 1.969 177.982 176.000 0.021 0.000 0.970 430 Q CA 0.850 56.658 55.803 0.008 0.000 0.865 430 Q CB 0.089 28.830 28.738 0.006 0.000 0.922 430 Q HN 0.333 nan 8.270 nan 0.000 0.445 431 L N 0.822 122.056 121.223 0.018 0.000 2.465 431 L HA -0.102 4.240 4.340 0.004 0.000 0.224 431 L C 1.180 178.066 176.870 0.028 0.000 1.145 431 L CA 0.057 54.911 54.840 0.023 0.000 0.834 431 L CB -0.192 41.878 42.059 0.018 0.000 0.944 431 L HN 0.208 nan 8.230 nan 0.000 0.451 432 N N 0.747 119.465 118.700 0.029 0.000 2.519 432 N HA -0.132 4.610 4.740 0.004 0.000 0.186 432 N C 1.505 177.043 175.510 0.047 0.000 1.062 432 N CA 1.007 54.080 53.050 0.038 0.000 0.910 432 N CB -0.127 38.382 38.487 0.037 0.000 0.958 432 N HN 0.566 nan 8.380 nan 0.000 0.445 433 I N -3.965 116.635 120.570 0.050 0.000 3.928 433 I HA 0.240 4.412 4.170 0.004 0.000 0.335 433 I C -0.344 175.790 176.117 0.028 0.000 1.325 433 I CA -0.031 61.300 61.300 0.051 0.000 1.107 433 I CB 0.126 38.175 38.000 0.081 0.000 1.014 433 I HN -0.294 nan 8.210 nan 0.000 0.400 434 T N 2.938 117.507 114.554 0.025 0.000 2.771 434 T HA 0.356 4.708 4.350 0.004 0.000 0.281 434 T C -0.166 174.543 174.700 0.015 0.000 0.982 434 T CA -0.459 61.651 62.100 0.016 0.000 0.978 434 T CB 1.331 70.210 68.868 0.019 0.000 0.930 434 T HN 0.382 nan 8.240 nan 0.000 0.447 435 Q N 1.785 121.585 119.800 0.000 0.000 2.392 435 Q HA 0.473 4.816 4.340 0.004 0.000 0.262 435 Q C 1.153 177.165 176.000 0.019 0.000 1.003 435 Q CA 0.413 56.215 55.803 -0.001 0.000 0.888 435 Q CB -0.135 28.581 28.738 -0.038 0.000 1.260 435 Q HN 0.846 nan 8.270 nan 0.000 0.435 436 G N 0.273 109.104 108.800 0.052 0.000 2.162 436 G HA2 -0.205 3.757 3.960 0.004 0.000 0.260 436 G HA3 -0.205 3.757 3.960 0.004 0.000 0.260 436 G C -0.281 174.639 174.900 0.034 0.000 0.976 436 G CA 0.083 45.234 45.100 0.084 0.000 0.655 436 G HN 0.697 nan 8.290 nan 0.000 0.533 437 V N 0.043 119.979 119.914 0.038 0.000 2.555 437 V HA 0.691 4.814 4.120 0.004 0.000 0.302 437 V C 0.000 176.123 176.094 0.048 0.000 1.038 437 V CA -0.740 61.574 62.300 0.024 0.000 0.887 437 V CB 1.922 33.756 31.823 0.018 0.000 0.991 437 V HN 0.357 nan 8.190 nan 0.000 0.434 438 E N 1.595 121.821 120.200 0.043 0.000 2.266 438 E HA 0.631 4.984 4.350 0.004 0.000 0.268 438 E C -1.185 175.339 176.600 -0.127 0.000 0.879 438 E CA -0.493 55.923 56.400 0.027 0.000 0.762 438 E CB 2.278 32.093 29.700 0.192 0.000 1.199 438 E HN 0.653 nan 8.360 nan 0.000 0.422 439 S N 1.117 116.726 115.700 -0.152 0.000 2.501 439 S HA 0.508 4.980 4.470 0.004 0.000 0.301 439 S C -0.737 173.714 174.600 -0.248 0.000 1.096 439 S CA -0.744 57.361 58.200 -0.159 0.000 1.063 439 S CB 1.520 64.693 63.200 -0.046 0.000 1.042 439 S HN 0.224 nan 8.310 nan 0.000 0.494 440 V N 3.624 123.421 119.914 -0.195 0.000 2.444 440 V HA 0.399 4.521 4.120 0.004 0.000 0.294 440 V C -0.738 175.412 176.094 0.093 0.000 1.022 440 V CA -0.755 61.474 62.300 -0.118 0.000 0.850 440 V CB 1.117 32.838 31.823 -0.170 0.000 0.992 440 V HN 0.841 nan 8.190 nan 0.000 0.426 441 F N 6.141 126.087 119.950 -0.008 0.000 2.456 441 F HA 0.521 5.050 4.527 0.004 0.000 0.358 441 F C -0.648 175.217 175.800 0.107 0.000 1.095 441 F CA -1.130 56.894 58.000 0.040 0.000 1.216 441 F CB 0.661 39.665 39.000 0.008 0.000 1.125 441 F HN 0.424 nan 8.300 nan 0.000 0.549 442 F N 6.733 126.349 119.950 -0.558 0.000 2.403 442 F HA 0.254 4.784 4.527 0.004 0.000 0.355 442 F C -0.367 174.898 175.800 -0.892 0.000 1.119 442 F CA -0.892 56.771 58.000 -0.563 0.000 1.007 442 F CB 0.355 39.212 39.000 -0.238 0.000 1.194 442 F HN 0.394 nan 8.300 nan 0.000 0.443 443 D N 5.207 124.827 120.400 -1.300 0.000 2.402 443 D HA 0.222 4.864 4.640 0.004 0.000 0.235 443 D C 0.972 176.912 176.300 -0.600 0.000 1.226 443 D CA 0.361 53.809 54.000 -0.920 0.000 0.918 443 D CB 1.423 41.862 40.800 -0.601 0.000 1.043 443 D HN 0.712 nan 8.370 nan 0.000 0.506 444 A N 3.915 126.582 122.820 -0.256 0.000 1.969 444 A HA -0.162 4.161 4.320 0.004 0.000 0.218 444 A C 1.758 179.243 177.584 -0.165 0.000 1.169 444 A CA 0.995 52.993 52.037 -0.064 0.000 0.635 444 A CB 0.021 19.132 19.000 0.185 0.000 0.810 444 A HN 0.469 nan 8.150 nan 0.000 0.445 445 D N -0.792 119.532 120.400 -0.127 0.000 2.269 445 D HA -0.086 4.556 4.640 0.004 0.000 0.208 445 D C 1.847 178.061 176.300 -0.143 0.000 0.963 445 D CA 1.177 55.106 54.000 -0.119 0.000 0.864 445 D CB 0.014 40.789 40.800 -0.042 0.000 0.936 445 D HN 0.623 nan 8.370 nan 0.000 0.505 446 K N 0.084 120.372 120.400 -0.187 0.000 2.141 446 K HA 0.091 4.413 4.320 0.004 0.000 0.202 446 K C 1.832 178.292 176.600 -0.233 0.000 1.045 446 K CA 0.301 56.472 56.287 -0.193 0.000 0.971 446 K CB 0.310 32.688 32.500 -0.204 0.000 0.795 446 K HN 0.047 nan 8.250 nan 0.000 0.459 447 L N -0.166 120.856 121.223 -0.335 0.000 2.590 447 L HA 0.335 4.677 4.340 0.004 0.000 0.227 447 L C 0.553 177.314 176.870 -0.182 0.000 1.099 447 L CA 0.052 54.690 54.840 -0.337 0.000 0.872 447 L CB 0.787 42.478 42.059 -0.614 0.000 1.088 447 L HN 0.409 nan 8.230 nan 0.000 0.479 448 G N -0.864 107.852 108.800 -0.140 0.000 2.515 448 G HA2 -0.157 3.805 3.960 0.004 0.000 0.686 448 G HA3 -0.157 3.805 3.960 0.004 0.000 0.686 448 G C -0.212 174.733 174.900 0.074 0.000 1.274 448 G CA -0.746 44.311 45.100 -0.071 0.000 0.874 448 G HN 0.048 nan 8.290 nan 0.000 0.631 449 H N 0.358 119.495 119.070 0.111 0.000 2.546 449 H HA 0.032 4.590 4.556 0.004 0.000 0.277 449 H C 1.634 177.016 175.328 0.090 0.000 1.004 449 H CA 1.622 57.731 56.048 0.101 0.000 1.231 449 H CB 0.045 29.836 29.762 0.049 0.000 1.382 449 H HN 0.849 nan 8.280 nan 0.000 0.580 450 D N 1.392 121.932 120.400 0.233 0.000 2.697 450 D HA -0.169 4.473 4.640 0.004 0.000 0.238 450 D C 1.383 177.687 176.300 0.007 0.000 1.152 450 D CA 0.739 54.827 54.000 0.146 0.000 0.666 450 D CB -0.522 40.297 40.800 0.032 0.000 1.037 450 D HN 0.576 nan 8.370 nan 0.000 0.423 451 E N -0.774 119.449 120.200 0.037 0.000 2.171 451 E HA -0.166 4.186 4.350 0.004 0.000 0.197 451 E C 2.083 178.637 176.600 -0.078 0.000 0.997 451 E CA 1.590 57.981 56.400 -0.014 0.000 0.810 451 E CB -0.760 28.949 29.700 0.014 0.000 0.738 451 E HN 0.545 nan 8.360 nan 0.000 0.467 452 G N 0.675 109.417 108.800 -0.097 0.000 2.985 452 G HA2 -0.045 3.917 3.960 0.004 0.000 0.209 452 G HA3 -0.045 3.917 3.960 0.004 0.000 0.209 452 G C 0.566 175.329 174.900 -0.228 0.000 1.165 452 G CA 0.192 45.208 45.100 -0.141 0.000 0.776 452 G HN 0.162 nan 8.290 nan 0.000 0.541 453 K N -1.022 119.219 120.400 -0.265 0.000 3.547 453 K HA -0.224 4.099 4.320 0.004 0.000 0.309 453 K C 1.558 177.965 176.600 -0.322 0.000 1.324 453 K CA 1.583 57.655 56.287 -0.358 0.000 0.988 453 K CB -1.198 30.942 32.500 -0.600 0.000 1.261 453 K HN 0.523 nan 8.250 nan 0.000 0.444 454 E N -0.761 119.250 120.200 -0.314 0.000 2.077 454 E HA -0.140 4.213 4.350 0.004 0.000 0.193 454 E C 1.523 177.966 176.600 -0.261 0.000 0.989 454 E CA 1.796 58.021 56.400 -0.293 0.000 0.800 454 E CB -0.289 29.215 29.700 -0.326 0.000 0.746 454 E HN 0.651 nan 8.360 nan 0.000 0.452 455 H N 0.176 119.167 119.070 -0.132 0.000 2.357 455 H HA 0.108 4.667 4.556 0.004 0.000 0.301 455 H C 2.062 177.256 175.328 -0.224 0.000 1.082 455 H CA 1.211 57.207 56.048 -0.088 0.000 1.342 455 H CB 0.073 29.868 29.762 0.056 0.000 1.389 455 H HN -0.025 nan 8.280 nan 0.000 0.511 456 R N 0.190 120.443 120.500 -0.412 0.000 2.075 456 R HA -0.082 4.260 4.340 0.004 0.000 0.232 456 R C 2.308 178.490 176.300 -0.198 0.000 1.126 456 R CA 1.088 56.891 56.100 -0.495 0.000 0.963 456 R CB -0.198 29.717 30.300 -0.642 0.000 0.858 456 R HN 0.137 nan 8.270 nan 0.000 0.435 457 V N 1.029 120.845 119.914 -0.163 0.000 2.343 457 V HA -0.262 3.861 4.120 0.004 0.000 0.247 457 V C 2.430 178.512 176.094 -0.021 0.000 1.051 457 V CA 2.025 64.280 62.300 -0.076 0.000 1.036 457 V CB -0.704 31.074 31.823 -0.075 0.000 0.654 457 V HN 0.414 nan 8.190 nan 0.000 0.451 458 A N 0.004 122.815 122.820 -0.014 0.000 1.902 458 A HA -0.144 4.178 4.320 0.004 0.000 0.217 458 A C 2.443 180.068 177.584 0.069 0.000 1.181 458 A CA 2.140 54.198 52.037 0.034 0.000 0.623 458 A CB -0.831 18.202 19.000 0.054 0.000 0.818 458 A HN 0.586 nan 8.150 nan 0.000 0.443 459 A N -0.482 122.385 122.820 0.079 0.000 1.908 459 A HA 0.078 4.400 4.320 0.004 0.000 0.218 459 A C 2.396 180.051 177.584 0.119 0.000 1.181 459 A CA 2.077 54.186 52.037 0.119 0.000 0.627 459 A CB -1.381 17.715 19.000 0.161 0.000 0.818 459 A HN 0.718 nan 8.150 nan 0.000 0.445 460 G N -0.560 108.284 108.800 0.073 0.000 2.434 460 G HA2 -0.107 3.855 3.960 0.004 0.000 0.214 460 G HA3 -0.107 3.855 3.960 0.004 0.000 0.214 460 G C 1.524 176.512 174.900 0.147 0.000 1.202 460 G CA 1.251 46.407 45.100 0.094 0.000 0.788 460 G HN 0.322 nan 8.290 nan 0.000 0.539 461 V N 1.031 121.004 119.914 0.099 0.000 2.332 461 V HA -0.188 3.934 4.120 0.004 0.000 0.248 461 V C 2.708 178.860 176.094 0.095 0.000 1.055 461 V CA 2.381 64.736 62.300 0.091 0.000 1.038 461 V CB -0.407 31.451 31.823 0.058 0.000 0.651 461 V HN 0.448 nan 8.190 nan 0.000 0.450 462 E N 0.267 120.526 120.200 0.099 0.000 2.051 462 E HA -0.255 4.098 4.350 0.004 0.000 0.192 462 E C 1.935 178.588 176.600 0.089 0.000 0.991 462 E CA 1.743 58.192 56.400 0.082 0.000 0.799 462 E CB -0.572 29.179 29.700 0.086 0.000 0.748 462 E HN 0.527 nan 8.360 nan 0.000 0.449 463 F N 0.699 120.655 119.950 0.010 0.000 2.091 463 F HA -0.218 4.311 4.527 0.004 0.000 0.299 463 F C 2.092 177.864 175.800 -0.046 0.000 1.103 463 F CA 2.074 60.072 58.000 -0.004 0.000 1.228 463 F CB -0.663 38.356 39.000 0.032 0.000 0.984 463 F HN 0.122 nan 8.300 nan 0.000 0.477 464 A N 0.121 123.030 122.820 0.149 0.000 1.933 464 A HA -0.218 4.104 4.320 0.004 0.000 0.218 464 A C 2.227 179.726 177.584 -0.141 0.000 1.175 464 A CA 1.948 54.024 52.037 0.067 0.000 0.628 464 A CB -0.669 18.467 19.000 0.227 0.000 0.814 464 A HN 0.499 nan 8.150 nan 0.000 0.444 465 K N 0.258 120.606 120.400 -0.086 0.000 2.025 465 K HA -0.115 4.207 4.320 0.004 0.000 0.207 465 K C 2.385 178.871 176.600 -0.189 0.000 1.049 465 K CA 1.570 57.796 56.287 -0.102 0.000 0.933 465 K CB -0.255 32.218 32.500 -0.045 0.000 0.714 465 K HN 0.649 nan 8.250 nan 0.000 0.438 466 S N 1.091 116.649 115.700 -0.237 0.000 2.442 466 S HA -0.085 4.387 4.470 0.004 0.000 0.236 466 S C 1.611 175.973 174.600 -0.396 0.000 1.007 466 S CA 0.993 59.029 58.200 -0.274 0.000 0.965 466 S CB -0.036 63.010 63.200 -0.258 0.000 0.773 466 S HN 0.102 nan 8.310 nan 0.000 0.504 467 K N 0.619 120.646 120.400 -0.622 0.000 2.393 467 K HA 0.251 4.573 4.320 0.004 0.000 0.193 467 K C 1.436 177.672 176.600 -0.607 0.000 1.026 467 K CA 0.644 56.455 56.287 -0.794 0.000 1.064 467 K CB -0.174 31.439 32.500 -1.478 0.000 0.833 467 K HN 0.604 nan 8.250 nan 0.000 0.521 468 G N 1.296 109.865 108.800 -0.384 0.000 2.143 468 G HA2 -0.295 3.667 3.960 0.004 0.000 0.249 468 G HA3 -0.295 3.667 3.960 0.004 0.000 0.249 468 G C 0.589 175.480 174.900 -0.015 0.000 0.981 468 G CA 0.314 45.319 45.100 -0.158 0.000 0.665 468 G HN 0.189 nan 8.290 nan 0.000 0.528 469 Y N -0.099 120.168 120.300 -0.055 0.000 2.220 469 Y HA 0.288 4.840 4.550 0.003 0.000 0.291 469 Y C 1.928 177.807 175.900 -0.034 0.000 1.129 469 Y CA 0.753 58.825 58.100 -0.046 0.000 1.161 469 Y CB -0.581 37.834 38.460 -0.075 0.000 0.997 469 Y HN 0.737 nan 8.280 nan 0.000 0.522 470 V N -0.775 119.208 119.914 0.116 0.000 2.914 470 V HA 0.677 4.799 4.120 0.004 0.000 0.314 470 V C -0.689 175.414 176.094 0.016 0.000 1.084 470 V CA -1.123 61.212 62.300 0.058 0.000 0.963 470 V CB 1.916 33.775 31.823 0.059 0.000 1.025 470 V HN 0.256 nan 8.190 nan 0.000 0.432 471 Q N 0.537 120.339 119.800 0.003 0.000 2.683 471 Q HA 0.552 4.894 4.340 0.004 0.000 0.302 471 Q C -0.755 175.233 176.000 -0.020 0.000 1.042 471 Q CA -0.853 54.944 55.803 -0.011 0.000 0.773 471 Q CB 1.553 30.283 28.738 -0.013 0.000 1.508 471 Q HN 0.666 nan 8.270 nan 0.000 0.459 472 T N 0.681 115.221 114.554 -0.023 0.000 2.891 472 T HA 0.293 4.645 4.350 0.004 0.000 0.296 472 T C 1.075 175.743 174.700 -0.052 0.000 1.025 472 T CA 1.421 63.503 62.100 -0.030 0.000 1.149 472 T CB -0.102 68.751 68.868 -0.025 0.000 1.007 472 T HN 1.040 nan 8.240 nan 0.000 0.528 473 G N 3.063 111.818 108.800 -0.075 0.000 2.217 473 G HA2 -0.206 3.756 3.960 0.004 0.000 0.246 473 G HA3 -0.206 3.756 3.960 0.004 0.000 0.246 473 G C -0.078 174.694 174.900 -0.214 0.000 0.990 473 G CA -0.176 44.845 45.100 -0.131 0.000 0.627 473 G HN 0.680 nan 8.290 nan 0.000 0.522 474 D N -0.083 120.230 120.400 -0.146 0.000 2.344 474 D HA 0.531 5.173 4.640 0.004 0.000 0.244 474 D C 0.173 176.393 176.300 -0.134 0.000 1.134 474 D CA 0.037 53.950 54.000 -0.144 0.000 0.930 474 D CB 0.398 41.174 40.800 -0.040 0.000 1.175 474 D HN 0.123 nan 8.370 nan 0.000 0.437 475 Y N -0.033 120.264 120.300 -0.005 0.000 2.320 475 Y HA 0.316 4.868 4.550 0.003 0.000 0.324 475 Y C 0.425 176.315 175.900 -0.016 0.000 1.190 475 Y CA -0.978 57.116 58.100 -0.011 0.000 1.215 475 Y CB 1.333 39.783 38.460 -0.016 0.000 1.221 475 Y HN 0.219 nan 8.280 nan 0.000 0.486 476 C N 3.631 123.040 119.300 0.182 0.000 2.431 476 C HA 0.772 5.235 4.460 0.004 0.000 0.321 476 C C -1.027 173.987 174.990 0.041 0.000 1.202 476 C CA -0.690 58.377 59.018 0.082 0.000 1.398 476 C CB -0.195 27.587 27.740 0.070 0.000 2.047 476 C HN 0.589 nan 8.230 nan 0.000 0.465 477 V N 6.929 126.842 119.914 -0.002 0.000 2.383 477 V HA 0.441 4.563 4.120 0.004 0.000 0.275 477 V C 0.105 176.189 176.094 -0.017 0.000 1.036 477 V CA -0.176 62.105 62.300 -0.032 0.000 0.889 477 V CB 1.321 33.104 31.823 -0.065 0.000 0.985 477 V HN 0.735 nan 8.190 nan 0.000 0.459 478 V N 6.552 126.460 119.914 -0.010 0.000 2.483 478 V HA 0.568 4.690 4.120 0.004 0.000 0.295 478 V C -0.157 175.931 176.094 -0.010 0.000 1.035 478 V CA -0.592 61.718 62.300 0.016 0.000 0.896 478 V CB 1.963 33.819 31.823 0.054 0.000 0.986 478 V HN 0.745 nan 8.190 nan 0.000 0.447 479 I N 5.400 125.972 120.570 0.004 0.000 2.619 479 I HA 0.775 4.947 4.170 0.004 0.000 0.292 479 I C -1.068 175.060 176.117 0.018 0.000 1.100 479 I CA -0.193 61.076 61.300 -0.053 0.000 1.043 479 I CB 2.101 40.075 38.000 -0.044 0.000 1.239 479 I HN 1.083 nan 8.210 nan 0.000 0.420 480 H N 5.043 124.091 119.070 -0.036 0.000 2.905 480 H HA 0.910 5.469 4.556 0.004 0.000 0.280 480 H C -1.498 173.788 175.328 -0.070 0.000 1.445 480 H CA -0.490 55.528 56.048 -0.050 0.000 1.165 480 H CB 1.265 30.988 29.762 -0.065 0.000 1.857 480 H HN 0.680 nan 8.280 nan 0.000 0.567 489 A N 0.866 123.736 122.820 0.082 0.000 2.534 489 A HA 0.573 4.895 4.320 0.004 0.000 0.300 489 A C -1.027 176.583 177.584 0.042 0.000 1.054 489 A CA -0.048 52.025 52.037 0.061 0.000 0.858 489 A CB 0.022 19.104 19.000 0.136 0.000 1.333 489 A HN 1.057 nan 8.150 nan 0.000 0.391 490 N N 0.995 119.623 118.700 -0.119 0.000 1.938 490 N HA 0.195 4.937 4.740 0.004 0.000 0.225 490 N C -0.299 175.130 175.510 -0.134 0.000 1.400 490 N CA -0.139 52.856 53.050 -0.090 0.000 0.772 490 N CB 0.525 38.922 38.487 -0.150 0.000 1.124 490 N HN 0.555 nan 8.380 nan 0.000 0.513 491 Q N 0.877 120.542 119.800 -0.224 0.000 2.305 491 Q HA 0.482 4.825 4.340 0.004 0.000 0.271 491 Q C -1.637 174.144 176.000 -0.366 0.000 1.046 491 Q CA -0.476 55.128 55.803 -0.331 0.000 0.798 491 Q CB 2.238 30.663 28.738 -0.521 0.000 1.286 491 Q HN 0.215 nan 8.270 nan 0.000 0.435 492 T N 3.066 117.479 114.554 -0.235 0.000 2.900 492 T HA 0.700 5.052 4.350 0.004 0.000 0.295 492 T C -1.016 173.614 174.700 -0.116 0.000 1.044 492 T CA -0.831 61.172 62.100 -0.162 0.000 0.995 492 T CB 1.305 70.109 68.868 -0.107 0.000 1.072 492 T HN 0.528 nan 8.240 nan 0.000 0.473 493 R N 1.210 121.665 120.500 -0.076 0.000 2.651 493 R HA 0.580 4.922 4.340 0.004 0.000 0.278 493 R C -1.077 175.193 176.300 -0.050 0.000 1.010 493 R CA -0.810 55.264 56.100 -0.044 0.000 0.896 493 R CB 2.071 32.372 30.300 0.001 0.000 1.211 493 R HN 0.532 nan 8.270 nan 0.000 0.456 494 I N 3.949 124.475 120.570 -0.073 0.000 2.306 494 I HA 0.263 4.435 4.170 0.004 0.000 0.288 494 I C -0.382 175.714 176.117 -0.035 0.000 1.036 494 I CA -0.572 60.663 61.300 -0.109 0.000 1.221 494 I CB 1.141 38.988 38.000 -0.255 0.000 1.385 494 I HN 0.356 nan 8.210 nan 0.000 0.472 495 L N 7.293 128.542 121.223 0.044 0.000 2.282 495 L HA 0.481 4.823 4.340 0.004 0.000 0.288 495 L C -0.729 176.266 176.870 0.208 0.000 1.033 495 L CA -0.818 54.080 54.840 0.097 0.000 0.807 495 L CB 1.527 43.625 42.059 0.064 0.000 1.209 495 L HN 0.478 nan 8.230 nan 0.000 0.423 496 L N 6.031 127.373 121.223 0.198 0.000 2.313 496 L HA 0.302 4.644 4.340 0.004 0.000 0.282 496 L C -0.420 176.488 176.870 0.063 0.000 1.092 496 L CA 0.178 55.108 54.840 0.151 0.000 0.831 496 L CB 1.259 43.383 42.059 0.109 0.000 1.159 496 L HN 0.395 nan 8.230 nan 0.000 0.442 497 V N 5.804 125.736 119.914 0.031 0.000 2.521 497 V HA 0.134 4.256 4.120 0.004 0.000 0.286 497 V C 0.611 176.705 176.094 -0.001 0.000 1.034 497 V CA -0.305 62.005 62.300 0.018 0.000 1.045 497 V CB 0.681 32.512 31.823 0.013 0.000 0.974 497 V HN 0.810 nan 8.190 nan 0.000 0.480 498 E N 0.000 120.204 120.200 0.006 0.000 2.725 498 E HA 0.000 4.352 4.350 0.004 0.000 0.291 498 E CA 0.000 56.400 56.400 0.000 0.000 0.976 498 E CB 0.000 29.703 29.700 0.005 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440