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 3kfu_1_I DATA FIRST_RESID 2 DATA SEQUENCE YEAVIGLEVH LHLKTRTKMF CGCRADYFGA EPNTHTCPVC LGLPGALPVP DATA SEQUENCE NRVAVEHGLR LALALGAEVP ERLVFHRKNY FYPDLPKNYQ ISQYDLPLGR DATA SEQUENCE GGSLPLGERR VRIKRLHLEE DAGKSLHLEG RTLLDLNRAG SPLIELVTEP DATA SEQUENCE DLKTPEEARL FLQRIQALVQ TLGISDASPE EGKLRADVNV SVRXXXXXLG DATA SEQUENCE TKVEIKNLNS FKSVQRALEY EIRRQTEILR RGEKVKQATM GFEEGSGKTY DATA SEQUENCE PMRXXXXXAD YRYFPEPDLP PVAIPRDWLE EVRRSLPELP WEKEARYRAL DATA SEQUENCE GIKEKDAEVL AYTPSLARFL DQALPLGLAS PQALANWLLA DVAGLLHERG DATA SEQUENCE LRLEETRLSP EGLARLVGLF ERGEVTSRVA KSLLPEVLEG QDXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ????????XX XXXX?????? ?????????X ????????X? ?????????? DATA SEQUENCE ?????X???? ?????????? 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.889 175.900 -0.018 0.000 1.272 2 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 2 Y CB 0.000 38.451 38.460 -0.014 0.000 1.050 3 E N 2.196 122.506 120.200 0.183 0.000 2.222 3 E HA 0.751 5.103 4.350 0.002 0.000 0.272 3 E C -0.802 175.823 176.600 0.041 0.000 0.982 3 E CA -0.697 55.755 56.400 0.086 0.000 0.842 3 E CB 2.460 32.193 29.700 0.054 0.000 1.144 3 E HN 0.281 nan 8.360 nan 0.000 0.397 4 A N 2.292 125.122 122.820 0.018 0.000 2.325 4 A HA 0.541 4.862 4.320 0.002 0.000 0.333 4 A C -0.818 176.758 177.584 -0.012 0.000 1.155 4 A CA -0.841 51.196 52.037 -0.000 0.000 0.814 4 A CB 1.468 20.464 19.000 -0.007 0.000 1.206 4 A HN 0.421 nan 8.150 nan 0.000 0.482 5 V N 3.424 123.328 119.914 -0.018 0.000 2.378 5 V HA 0.401 4.522 4.120 0.002 0.000 0.288 5 V C -0.477 175.592 176.094 -0.042 0.000 1.016 5 V CA -0.046 62.235 62.300 -0.031 0.000 0.840 5 V CB 0.900 32.708 31.823 -0.026 0.000 0.994 5 V HN 0.713 nan 8.190 nan 0.000 0.431 6 I N 3.862 124.394 120.570 -0.064 0.000 2.433 6 I HA 0.773 4.944 4.170 0.002 0.000 0.292 6 I C 0.513 176.559 176.117 -0.118 0.000 1.001 6 I CA -0.386 60.865 61.300 -0.081 0.000 1.119 6 I CB 2.187 40.134 38.000 -0.088 0.000 1.289 6 I HN 0.706 nan 8.210 nan 0.000 0.438 7 G N 6.593 115.328 108.800 -0.109 0.000 2.617 7 G HA2 0.724 4.685 3.960 0.002 0.000 0.306 7 G HA3 0.724 4.685 3.960 0.002 0.000 0.306 7 G C -1.123 173.701 174.900 -0.127 0.000 1.360 7 G CA -0.460 44.560 45.100 -0.133 0.000 0.983 7 G HN 0.383 nan 8.290 nan 0.000 0.496 8 L N 0.487 121.602 121.223 -0.179 0.000 2.332 8 L HA 0.674 5.015 4.340 0.002 0.000 0.269 8 L C 0.027 176.861 176.870 -0.059 0.000 1.016 8 L CA -0.854 53.912 54.840 -0.123 0.000 0.809 8 L CB 2.395 44.345 42.059 -0.182 0.000 1.280 8 L HN 0.574 nan 8.230 nan 0.000 0.447 9 E N 1.323 121.518 120.200 -0.007 0.000 2.621 9 E HA 0.356 4.707 4.350 0.002 0.000 0.263 9 E C -1.794 174.812 176.600 0.011 0.000 1.033 9 E CA -0.349 56.045 56.400 -0.010 0.000 0.778 9 E CB 1.581 31.298 29.700 0.028 0.000 1.426 9 E HN 0.297 nan 8.360 nan 0.000 0.394 10 V N 3.266 123.164 119.914 -0.027 0.000 2.539 10 V HA 0.356 4.477 4.120 0.002 0.000 0.292 10 V C -0.527 175.494 176.094 -0.121 0.000 1.045 10 V CA -0.678 61.642 62.300 0.033 0.000 0.945 10 V CB 1.284 33.159 31.823 0.088 0.000 0.993 10 V HN 0.609 nan 8.190 nan 0.000 0.464 11 H N 3.885 122.995 119.070 0.066 0.000 2.551 11 H HA 0.658 5.215 4.556 0.002 0.000 0.321 11 H C -0.497 174.879 175.328 0.080 0.000 1.028 11 H CA -0.297 55.785 56.048 0.057 0.000 1.215 11 H CB 1.158 30.963 29.762 0.072 0.000 1.414 11 H HN 0.500 nan 8.280 nan 0.000 0.480 12 L N 2.167 123.473 121.223 0.139 0.000 2.352 12 L HA 0.326 4.667 4.340 0.002 0.000 0.269 12 L C 0.201 177.157 176.870 0.144 0.000 1.034 12 L CA -0.760 54.161 54.840 0.136 0.000 0.806 12 L CB 1.168 43.277 42.059 0.084 0.000 1.244 12 L HN 0.637 nan 8.230 nan 0.000 0.447 13 H N 3.107 122.216 119.070 0.066 0.000 2.683 13 H HA 0.251 4.808 4.556 0.002 0.000 0.270 13 H C -0.954 174.384 175.328 0.016 0.000 1.201 13 H CA -0.922 55.157 56.048 0.051 0.000 1.277 13 H CB 0.915 30.710 29.762 0.055 0.000 1.400 13 H HN 0.211 nan 8.280 nan 0.000 0.504 14 L N 5.168 126.364 121.223 -0.045 0.000 2.559 14 L HA -0.093 4.248 4.340 0.002 0.000 0.274 14 L C 0.930 177.768 176.870 -0.053 0.000 1.205 14 L CA 0.536 55.328 54.840 -0.081 0.000 0.907 14 L CB 0.040 41.984 42.059 -0.191 0.000 1.153 14 L HN 0.541 nan 8.230 nan 0.000 0.490 15 K N 1.971 122.342 120.400 -0.049 0.000 2.250 15 K HA 0.387 4.708 4.320 0.002 0.000 0.285 15 K C -0.144 176.386 176.600 -0.116 0.000 1.097 15 K CA -0.466 55.818 56.287 -0.006 0.000 0.913 15 K CB 0.126 32.655 32.500 0.048 0.000 1.179 15 K HN 0.664 nan 8.250 nan 0.000 0.462 16 T N -0.422 114.083 114.554 -0.083 0.000 2.940 16 T HA 0.336 4.687 4.350 0.002 0.000 0.288 16 T C 0.753 175.454 174.700 0.001 0.000 1.045 16 T CA -1.180 60.870 62.100 -0.082 0.000 1.018 16 T CB 1.825 70.623 68.868 -0.117 0.000 1.151 16 T HN 0.565 nan 8.240 nan 0.000 0.529 17 R N -0.575 119.932 120.500 0.011 0.000 2.299 17 R HA 0.207 4.548 4.340 0.002 0.000 0.197 17 R C 0.198 176.507 176.300 0.014 0.000 0.971 17 R CA 0.347 56.461 56.100 0.023 0.000 1.030 17 R CB 0.078 30.393 30.300 0.025 0.000 0.932 17 R HN 0.726 nan 8.270 nan 0.000 0.477 18 T N -0.441 114.115 114.554 0.004 0.000 2.802 18 T HA 0.242 4.593 4.350 0.002 0.000 0.311 18 T C -1.059 173.629 174.700 -0.020 0.000 1.405 18 T CA -0.729 61.368 62.100 -0.006 0.000 1.016 18 T CB 1.793 70.654 68.868 -0.012 0.000 1.352 18 T HN -0.105 nan 8.240 nan 0.000 0.498 19 K N 1.015 121.403 120.400 -0.020 0.000 2.143 19 K HA 0.169 4.490 4.320 0.002 0.000 0.239 19 K C 1.222 177.743 176.600 -0.132 0.000 1.048 19 K CA -0.386 55.874 56.287 -0.045 0.000 0.867 19 K CB 0.123 32.615 32.500 -0.014 0.000 1.088 19 K HN 0.468 nan 8.250 nan 0.000 0.510 20 M N 0.128 119.586 119.600 -0.237 0.000 2.200 20 M HA -0.030 4.451 4.480 0.002 0.000 0.265 20 M C 0.336 176.165 176.300 -0.785 0.000 1.066 20 M CA 1.883 56.848 55.300 -0.558 0.000 1.127 20 M CB 0.258 32.411 32.600 -0.745 0.000 1.379 20 M HN 0.532 nan 8.290 nan 0.000 0.420 21 F N -0.975 118.938 119.950 -0.061 0.000 2.825 21 F HA 0.308 4.836 4.527 0.002 0.000 0.322 21 F C 0.325 176.099 175.800 -0.043 0.000 1.127 21 F CA -0.855 57.104 58.000 -0.069 0.000 1.164 21 F CB -0.096 38.843 39.000 -0.102 0.000 1.101 21 F HN 0.288 nan 8.300 nan 0.000 0.529 22 C N -2.715 116.629 119.300 0.073 0.000 3.336 22 C HA 0.831 5.292 4.460 0.002 0.000 0.339 22 C C 1.409 176.406 174.990 0.011 0.000 1.468 22 C CA -0.181 58.864 59.018 0.046 0.000 1.287 22 C CB 1.258 29.025 27.740 0.045 0.000 1.682 22 C HN 0.298 nan 8.230 nan 0.000 0.451 23 G N -0.640 108.163 108.800 0.005 0.000 2.985 23 G HA2 0.239 4.200 3.960 0.002 0.000 0.209 23 G HA3 0.239 4.200 3.960 0.002 0.000 0.209 23 G C 0.461 175.344 174.900 -0.028 0.000 1.165 23 G CA 0.296 45.391 45.100 -0.009 0.000 0.776 23 G HN 1.015 nan 8.290 nan 0.000 0.541 24 C N 0.917 120.198 119.300 -0.031 0.000 2.634 24 C HA 0.129 4.590 4.460 0.002 0.000 0.417 24 C C 2.088 177.030 174.990 -0.080 0.000 1.334 24 C CA -0.411 58.566 59.018 -0.067 0.000 1.829 24 C CB 0.433 28.150 27.740 -0.038 0.000 2.665 24 C HN 0.546 nan 8.230 nan 0.000 0.614 25 R N 2.534 122.926 120.500 -0.180 0.000 2.105 25 R HA -0.055 4.286 4.340 0.002 0.000 0.239 25 R C 1.795 178.102 176.300 0.013 0.000 1.135 25 R CA 1.489 57.515 56.100 -0.123 0.000 0.967 25 R CB -0.319 29.849 30.300 -0.220 0.000 0.861 25 R HN 0.991 nan 8.270 nan 0.000 0.442 26 A N 0.682 123.563 122.820 0.102 0.000 3.907 26 A HA -0.204 4.117 4.320 0.002 0.000 0.257 26 A C 0.325 178.166 177.584 0.428 0.000 0.945 26 A CA 1.189 53.387 52.037 0.268 0.000 1.394 26 A CB -1.720 17.379 19.000 0.166 0.000 1.011 26 A HN 0.436 nan 8.150 nan 0.000 0.829 27 D N 0.260 120.859 120.400 0.331 0.000 2.468 27 D HA 0.513 5.154 4.640 0.002 0.000 0.218 27 D C -0.414 176.116 176.300 0.383 0.000 1.155 27 D CA 0.091 54.255 54.000 0.272 0.000 0.924 27 D CB -0.455 40.447 40.800 0.170 0.000 1.029 27 D HN 0.615 nan 8.370 nan 0.000 0.515 28 Y N 2.252 122.665 120.300 0.187 0.000 2.326 28 Y HA 0.587 5.138 4.550 0.002 0.000 0.331 28 Y C -1.606 174.355 175.900 0.103 0.000 0.962 28 Y CA -1.747 56.392 58.100 0.065 0.000 1.167 28 Y CB 0.597 39.028 38.460 -0.049 0.000 1.148 28 Y HN 0.105 nan 8.280 nan 0.000 0.463 29 F N 3.008 122.890 119.950 -0.113 0.000 2.612 29 F HA 0.695 5.223 4.527 0.002 0.000 0.332 29 F C 0.547 176.312 175.800 -0.058 0.000 1.167 29 F CA -0.510 57.404 58.000 -0.142 0.000 0.970 29 F CB 1.848 40.755 39.000 -0.154 0.000 1.234 29 F HN 0.911 nan 8.300 nan 0.000 0.453 30 G N 2.482 111.104 108.800 -0.296 0.000 2.196 30 G HA2 -0.177 3.784 3.960 0.002 0.000 0.268 30 G HA3 -0.177 3.784 3.960 0.002 0.000 0.268 30 G C 0.522 175.226 174.900 -0.327 0.000 0.975 30 G CA 0.221 45.105 45.100 -0.361 0.000 0.648 30 G HN 1.649 nan 8.290 nan 0.000 0.538 31 A N 0.269 122.913 122.820 -0.294 0.000 2.540 31 A HA 0.448 4.769 4.320 0.002 0.000 0.239 31 A C 0.704 178.179 177.584 -0.182 0.000 1.061 31 A CA 0.404 52.294 52.037 -0.244 0.000 0.758 31 A CB 0.216 19.033 19.000 -0.306 0.000 0.991 31 A HN 0.546 nan 8.150 nan 0.000 0.502 32 E N 2.457 122.564 120.200 -0.155 0.000 2.465 32 E HA 0.060 4.411 4.350 0.002 0.000 0.260 32 E C -2.174 174.362 176.600 -0.107 0.000 0.980 32 E CA -1.121 55.214 56.400 -0.109 0.000 0.927 32 E CB -0.040 29.613 29.700 -0.078 0.000 0.934 32 E HN 0.393 nan 8.360 nan 0.000 0.459 33 P HA -0.126 nan 4.420 nan 0.000 0.261 33 P C -0.618 176.642 177.300 -0.068 0.000 1.173 33 P CA 0.487 63.544 63.100 -0.072 0.000 0.760 33 P CB 0.275 31.943 31.700 -0.053 0.000 0.783 34 N N 0.063 118.718 118.700 -0.075 0.000 2.754 34 N HA -0.161 4.580 4.740 0.002 0.000 0.248 34 N C 0.567 176.064 175.510 -0.021 0.000 1.093 34 N CA 1.407 54.428 53.050 -0.048 0.000 0.699 34 N CB -2.094 36.371 38.487 -0.036 0.000 1.016 34 N HN 0.443 nan 8.380 nan 0.000 0.552 35 T N -1.837 112.702 114.554 -0.026 0.000 3.023 35 T HA 0.070 4.421 4.350 0.002 0.000 0.253 35 T C -0.076 174.784 174.700 0.267 0.000 1.038 35 T CA 0.370 62.502 62.100 0.054 0.000 0.962 35 T CB 0.060 68.929 68.868 0.001 0.000 1.018 35 T HN 0.292 nan 8.240 nan 0.000 0.521 36 H N 1.756 120.806 119.070 -0.035 0.000 2.355 36 H HA 0.441 4.998 4.556 0.002 0.000 0.232 36 H C -0.030 175.269 175.328 -0.048 0.000 1.422 36 H CA -0.547 55.482 56.048 -0.031 0.000 1.261 36 H CB -0.073 29.671 29.762 -0.031 0.000 1.595 36 H HN 0.322 nan 8.280 nan 0.000 0.529 37 T N -1.520 113.074 114.554 0.066 0.000 2.903 37 T HA 0.686 5.037 4.350 0.002 0.000 0.299 37 T C 0.056 174.760 174.700 0.007 0.000 1.093 37 T CA -0.789 61.321 62.100 0.018 0.000 1.002 37 T CB 1.585 70.453 68.868 0.000 0.000 1.127 37 T HN 0.424 nan 8.240 nan 0.000 0.488 38 C N -0.042 119.257 119.300 -0.001 0.000 3.285 38 C HA 0.767 5.229 4.460 0.002 0.000 0.320 38 C C -1.999 172.987 174.990 -0.007 0.000 1.411 38 C CA -1.872 57.144 59.018 -0.003 0.000 1.429 38 C CB 0.840 28.579 27.740 -0.002 0.000 1.812 38 C HN 0.593 nan 8.230 nan 0.000 0.454 39 P HA -0.122 nan 4.420 nan 0.000 0.218 39 P C 1.562 178.852 177.300 -0.017 0.000 1.146 39 P CA 1.499 64.591 63.100 -0.012 0.000 0.820 39 P CB 0.033 31.729 31.700 -0.008 0.000 0.778 40 V N -0.664 119.244 119.914 -0.010 0.000 2.302 40 V HA -0.222 3.899 4.120 0.002 0.000 0.243 40 V C 2.537 178.621 176.094 -0.017 0.000 1.036 40 V CA 2.147 64.441 62.300 -0.009 0.000 1.020 40 V CB -1.537 30.295 31.823 0.015 0.000 0.657 40 V HN 0.207 nan 8.190 nan 0.000 0.453 41 C N 0.397 119.693 119.300 -0.006 0.000 2.429 41 C HA -0.050 4.411 4.460 0.002 0.000 0.277 41 C C 2.510 177.478 174.990 -0.037 0.000 1.262 41 C CA 0.170 59.181 59.018 -0.011 0.000 1.733 41 C CB -1.449 26.287 27.740 -0.006 0.000 2.010 41 C HN 0.488 nan 8.230 nan 0.000 0.483 42 L N 1.588 122.790 121.223 -0.036 0.000 2.549 42 L HA 0.093 4.434 4.340 0.002 0.000 0.229 42 L C 2.080 178.912 176.870 -0.064 0.000 1.158 42 L CA 1.060 55.873 54.840 -0.045 0.000 0.842 42 L CB -1.228 40.811 42.059 -0.033 0.000 0.952 42 L HN 0.616 nan 8.230 nan 0.000 0.452 43 G N 1.284 110.038 108.800 -0.077 0.000 2.258 43 G HA2 -0.292 3.669 3.960 0.002 0.000 0.274 43 G HA3 -0.292 3.669 3.960 0.002 0.000 0.274 43 G C 0.247 175.096 174.900 -0.085 0.000 1.021 43 G CA 0.552 45.584 45.100 -0.112 0.000 0.798 43 G HN 0.362 nan 8.290 nan 0.000 0.507 44 L N -1.974 119.217 121.223 -0.054 0.000 2.464 44 L HA 0.752 5.093 4.340 0.002 0.000 0.264 44 L C -1.759 175.094 176.870 -0.028 0.000 1.199 44 L CA -2.436 52.382 54.840 -0.036 0.000 0.818 44 L CB -0.758 41.286 42.059 -0.025 0.000 1.102 44 L HN -0.101 nan 8.230 nan 0.000 0.473 45 P HA 0.215 nan 4.420 nan 0.000 0.262 45 P C 0.875 178.172 177.300 -0.004 0.000 1.182 45 P CA 1.200 64.296 63.100 -0.006 0.000 0.761 45 P CB 0.666 32.366 31.700 -0.001 0.000 0.795 46 G N 1.447 110.248 108.800 0.001 0.000 2.194 46 G HA2 -0.121 3.840 3.960 0.002 0.000 0.236 46 G HA3 -0.121 3.840 3.960 0.002 0.000 0.236 46 G C 0.393 175.293 174.900 -0.001 0.000 0.987 46 G CA -0.026 45.076 45.100 0.002 0.000 0.635 46 G HN 0.866 nan 8.290 nan 0.000 0.520 47 A N -0.130 122.686 122.820 -0.007 0.000 2.286 47 A HA 0.875 5.197 4.320 0.002 0.000 0.286 47 A C 0.054 177.629 177.584 -0.014 0.000 1.097 47 A CA 0.036 52.066 52.037 -0.011 0.000 0.821 47 A CB 0.695 19.685 19.000 -0.016 0.000 1.076 47 A HN 0.956 nan 8.150 nan 0.000 0.490 48 L N 1.587 122.802 121.223 -0.014 0.000 2.393 48 L HA 0.551 4.892 4.340 0.002 0.000 0.260 48 L C -2.312 174.541 176.870 -0.028 0.000 1.002 48 L CA -1.858 52.966 54.840 -0.026 0.000 0.818 48 L CB 2.618 44.668 42.059 -0.015 0.000 1.369 48 L HN 0.564 nan 8.230 nan 0.000 0.412 49 P HA 0.454 nan 4.420 nan 0.000 0.287 49 P C -1.398 175.927 177.300 0.043 0.000 1.270 49 P CA -0.531 62.535 63.100 -0.056 0.000 0.844 49 P CB 2.239 33.690 31.700 -0.415 0.000 1.068 50 V N 2.453 122.474 119.914 0.178 0.000 2.610 50 V HA 0.262 4.383 4.120 0.002 0.000 0.298 50 V C -2.528 173.703 176.094 0.228 0.000 1.067 50 V CA -1.745 60.659 62.300 0.173 0.000 0.894 50 V CB 1.828 33.709 31.823 0.097 0.000 1.015 50 V HN 0.497 nan 8.190 nan 0.000 0.432 51 P HA 0.082 nan 4.420 nan 0.000 0.268 51 P C -0.393 176.936 177.300 0.047 0.000 1.204 51 P CA -0.035 63.144 63.100 0.132 0.000 0.768 51 P CB 0.405 32.276 31.700 0.285 0.000 0.842 52 N N 2.956 121.613 118.700 -0.071 0.000 2.420 52 N HA 0.007 4.749 4.740 0.002 0.000 0.262 52 N C 1.258 176.804 175.510 0.061 0.000 1.144 52 N CA 0.031 53.066 53.050 -0.024 0.000 0.952 52 N CB 0.257 38.686 38.487 -0.097 0.000 1.081 52 N HN 0.335 nan 8.380 nan 0.000 0.480 53 R N 3.458 124.021 120.500 0.105 0.000 2.094 53 R HA -0.175 4.166 4.340 0.002 0.000 0.239 53 R C 1.720 178.152 176.300 0.221 0.000 1.137 53 R CA 2.449 58.661 56.100 0.187 0.000 0.943 53 R CB -0.536 29.859 30.300 0.158 0.000 0.850 53 R HN 0.502 nan 8.270 nan 0.000 0.433 54 V N -1.004 119.016 119.914 0.175 0.000 2.515 54 V HA -0.036 4.085 4.120 0.002 0.000 0.250 54 V C 2.317 178.561 176.094 0.251 0.000 1.058 54 V CA 1.617 64.062 62.300 0.243 0.000 1.064 54 V CB -1.045 30.912 31.823 0.224 0.000 0.675 54 V HN 0.457 nan 8.190 nan 0.000 0.461 55 A N 0.762 123.625 122.820 0.072 0.000 1.873 55 A HA -0.158 4.164 4.320 0.002 0.000 0.218 55 A C 2.429 180.063 177.584 0.082 0.000 1.193 55 A CA 2.799 54.833 52.037 -0.004 0.000 0.629 55 A CB -1.177 17.781 19.000 -0.071 0.000 0.826 55 A HN 0.550 nan 8.150 nan 0.000 0.447 56 V N 0.159 120.138 119.914 0.108 0.000 2.287 56 V HA -0.317 3.805 4.120 0.002 0.000 0.248 56 V C 2.424 178.504 176.094 -0.023 0.000 1.053 56 V CA 2.424 64.767 62.300 0.071 0.000 1.027 56 V CB -1.039 30.864 31.823 0.133 0.000 0.646 56 V HN 0.665 nan 8.190 nan 0.000 0.447 57 E N -0.834 119.391 120.200 0.042 0.000 2.058 57 E HA -0.243 4.108 4.350 0.002 0.000 0.194 57 E C 2.197 178.762 176.600 -0.058 0.000 0.997 57 E CA 1.613 57.973 56.400 -0.066 0.000 0.801 57 E CB -0.306 29.457 29.700 0.105 0.000 0.746 57 E HN 0.719 nan 8.360 nan 0.000 0.450 58 H N -0.291 118.753 119.070 -0.045 0.000 2.352 58 H HA -0.097 4.460 4.556 0.002 0.000 0.299 58 H C 2.370 177.665 175.328 -0.055 0.000 1.097 58 H CA 1.162 57.188 56.048 -0.037 0.000 1.311 58 H CB -0.314 29.441 29.762 -0.012 0.000 1.377 58 H HN 0.281 nan 8.280 nan 0.000 0.504 59 G N 1.320 110.163 108.800 0.072 0.000 2.491 59 G HA2 -0.239 3.723 3.960 0.002 0.000 0.218 59 G HA3 -0.239 3.723 3.960 0.002 0.000 0.218 59 G C 1.890 176.757 174.900 -0.055 0.000 1.180 59 G CA 0.881 45.983 45.100 0.004 0.000 0.774 59 G HN 0.225 nan 8.290 nan 0.000 0.562 60 L N -0.256 120.891 121.223 -0.127 0.000 2.012 60 L HA -0.102 4.239 4.340 0.002 0.000 0.210 60 L C 2.921 179.709 176.870 -0.137 0.000 1.073 60 L CA 1.556 56.286 54.840 -0.184 0.000 0.748 60 L CB -0.462 41.386 42.059 -0.353 0.000 0.891 60 L HN 0.176 nan 8.230 nan 0.000 0.431 61 R N 0.299 120.720 120.500 -0.132 0.000 2.113 61 R HA -0.241 4.100 4.340 0.002 0.000 0.244 61 R C 2.183 178.446 176.300 -0.062 0.000 1.142 61 R CA 1.794 57.828 56.100 -0.109 0.000 0.953 61 R CB -0.492 29.726 30.300 -0.137 0.000 0.860 61 R HN 0.209 nan 8.270 nan 0.000 0.438 62 L N -0.174 121.027 121.223 -0.036 0.000 2.044 62 L HA 0.121 4.463 4.340 0.002 0.000 0.205 62 L C 2.164 179.032 176.870 -0.003 0.000 1.075 62 L CA 2.088 56.924 54.840 -0.006 0.000 0.747 62 L CB -0.892 41.172 42.059 0.008 0.000 0.903 62 L HN 0.257 nan 8.230 nan 0.000 0.435 63 A N -0.579 122.227 122.820 -0.023 0.000 1.917 63 A HA -0.211 4.110 4.320 0.002 0.000 0.219 63 A C 2.158 179.734 177.584 -0.013 0.000 1.182 63 A CA 2.174 54.197 52.037 -0.022 0.000 0.633 63 A CB -0.874 18.099 19.000 -0.045 0.000 0.819 63 A HN 0.437 nan 8.150 nan 0.000 0.448 64 L N -0.607 120.600 121.223 -0.028 0.000 2.005 64 L HA -0.056 4.285 4.340 0.002 0.000 0.207 64 L C 3.026 179.910 176.870 0.024 0.000 1.072 64 L CA 1.932 56.763 54.840 -0.016 0.000 0.744 64 L CB -0.985 41.049 42.059 -0.041 0.000 0.895 64 L HN 0.374 nan 8.230 nan 0.000 0.433 65 A N -0.805 122.033 122.820 0.029 0.000 1.940 65 A HA -0.188 4.133 4.320 0.002 0.000 0.219 65 A C 2.277 179.979 177.584 0.196 0.000 1.176 65 A CA 1.726 53.815 52.037 0.087 0.000 0.631 65 A CB -0.824 18.204 19.000 0.045 0.000 0.814 65 A HN 0.415 nan 8.150 nan 0.000 0.446 66 L N -1.860 119.438 121.223 0.126 0.000 2.217 66 L HA 0.103 4.444 4.340 0.002 0.000 0.211 66 L C 1.796 178.707 176.870 0.067 0.000 1.107 66 L CA 0.741 55.646 54.840 0.108 0.000 0.783 66 L CB -0.344 41.752 42.059 0.062 0.000 0.919 66 L HN 0.622 nan 8.230 nan 0.000 0.442 67 G N -0.291 108.542 108.800 0.055 0.000 2.131 67 G HA2 -0.190 3.771 3.960 0.002 0.000 0.223 67 G HA3 -0.190 3.771 3.960 0.002 0.000 0.223 67 G C 0.283 175.188 174.900 0.008 0.000 0.990 67 G CA -0.068 45.050 45.100 0.031 0.000 0.671 67 G HN 0.497 nan 8.290 nan 0.000 0.521 68 A N -0.525 122.297 122.820 0.004 0.000 2.313 68 A HA 0.735 5.056 4.320 0.002 0.000 0.261 68 A C 0.344 177.919 177.584 -0.015 0.000 1.090 68 A CA 0.275 52.308 52.037 -0.007 0.000 0.807 68 A CB 0.565 19.560 19.000 -0.008 0.000 1.055 68 A HN 0.566 nan 8.150 nan 0.000 0.492 69 E N 0.046 120.234 120.200 -0.019 0.000 2.109 69 E HA 0.475 4.826 4.350 0.002 0.000 0.278 69 E C -1.128 175.454 176.600 -0.030 0.000 0.954 69 E CA -0.235 56.151 56.400 -0.023 0.000 0.779 69 E CB 1.124 30.812 29.700 -0.021 0.000 1.093 69 E HN 0.358 nan 8.360 nan 0.000 0.401 70 V N 6.869 126.762 119.914 -0.035 0.000 2.465 70 V HA 0.314 4.435 4.120 0.002 0.000 0.279 70 V C -1.824 174.249 176.094 -0.036 0.000 1.045 70 V CA -1.573 60.700 62.300 -0.046 0.000 0.938 70 V CB 0.941 32.723 31.823 -0.068 0.000 0.986 70 V HN 0.763 nan 8.190 nan 0.000 0.467 71 P HA 0.195 nan 4.420 nan 0.000 0.274 71 P C 0.709 178.000 177.300 -0.016 0.000 1.260 71 P CA -0.401 62.682 63.100 -0.028 0.000 0.793 71 P CB 0.719 32.397 31.700 -0.037 0.000 1.048 72 E N -0.101 120.096 120.200 -0.006 0.000 2.230 72 E HA -0.011 4.341 4.350 0.002 0.000 0.192 72 E C 0.334 176.944 176.600 0.018 0.000 0.987 72 E CA 0.960 57.367 56.400 0.011 0.000 0.841 72 E CB 0.108 29.816 29.700 0.012 0.000 0.783 72 E HN 0.427 nan 8.360 nan 0.000 0.481 73 R N 0.436 120.935 120.500 -0.001 0.000 2.778 73 R HA 0.437 4.778 4.340 0.002 0.000 0.277 73 R C -0.673 175.603 176.300 -0.040 0.000 0.977 73 R CA -0.957 55.140 56.100 -0.005 0.000 0.950 73 R CB 1.482 31.776 30.300 -0.010 0.000 1.165 73 R HN -0.100 nan 8.270 nan 0.000 0.474 74 L N 2.529 123.724 121.223 -0.046 0.000 2.272 74 L HA 0.394 4.735 4.340 0.002 0.000 0.284 74 L C -1.319 175.413 176.870 -0.230 0.000 1.045 74 L CA -0.377 54.376 54.840 -0.145 0.000 0.842 74 L CB 1.360 43.377 42.059 -0.069 0.000 1.224 74 L HN 0.327 nan 8.230 nan 0.000 0.430 75 V N 5.892 125.619 119.914 -0.312 0.000 2.540 75 V HA 0.492 4.614 4.120 0.002 0.000 0.302 75 V C -0.406 175.451 176.094 -0.395 0.000 1.035 75 V CA -0.444 61.692 62.300 -0.274 0.000 0.873 75 V CB 1.599 33.332 31.823 -0.149 0.000 0.992 75 V HN 0.486 nan 8.190 nan 0.000 0.428 76 F N 2.825 122.723 119.950 -0.087 0.000 2.443 76 F HA 0.636 5.164 4.527 0.002 0.000 0.335 76 F C 0.369 176.017 175.800 -0.253 0.000 1.104 76 F CA -0.410 57.559 58.000 -0.050 0.000 1.013 76 F CB 1.476 40.484 39.000 0.014 0.000 1.136 76 F HN 0.523 nan 8.300 nan 0.000 0.470 77 H N 0.568 119.743 119.070 0.175 0.000 2.616 77 H HA 0.540 5.097 4.556 0.002 0.000 0.353 77 H C -0.571 174.747 175.328 -0.016 0.000 1.170 77 H CA -0.996 55.073 56.048 0.035 0.000 1.212 77 H CB 1.225 31.062 29.762 0.125 0.000 1.653 77 H HN 0.405 nan 8.280 nan 0.000 0.537 78 R N 1.286 121.696 120.500 -0.150 0.000 2.308 78 R HA 0.228 4.569 4.340 0.002 0.000 0.305 78 R C -0.380 175.904 176.300 -0.026 0.000 1.053 78 R CA -0.522 55.442 56.100 -0.227 0.000 0.957 78 R CB 0.930 30.802 30.300 -0.713 0.000 1.022 78 R HN 0.449 nan 8.270 nan 0.000 0.461 79 K N 3.424 123.834 120.400 0.017 0.000 2.389 79 K HA 0.186 4.507 4.320 0.002 0.000 0.261 79 K C -0.904 175.727 176.600 0.052 0.000 1.014 79 K CA -0.515 55.694 56.287 -0.129 0.000 0.920 79 K CB 0.658 33.133 32.500 -0.043 0.000 1.149 79 K HN 0.529 nan 8.250 nan 0.000 0.444 80 N N 4.684 123.437 118.700 0.090 0.000 2.434 80 N HA 0.222 4.963 4.740 0.002 0.000 0.272 80 N C -1.238 174.446 175.510 0.289 0.000 1.040 80 N CA -0.161 52.960 53.050 0.119 0.000 0.956 80 N CB 1.011 39.546 38.487 0.080 0.000 1.108 80 N HN 0.532 nan 8.380 nan 0.000 0.481 81 Y N -0.740 119.579 120.300 0.031 0.000 2.521 81 Y HA 0.462 5.013 4.550 0.002 0.000 0.326 81 Y C -1.773 174.125 175.900 -0.003 0.000 1.176 81 Y CA -1.401 56.750 58.100 0.086 0.000 1.079 81 Y CB 0.106 38.714 38.460 0.247 0.000 1.341 81 Y HN 0.140 nan 8.280 nan 0.000 0.456 82 F N 3.214 123.327 119.950 0.271 0.000 2.384 82 F HA 0.656 5.184 4.527 0.002 0.000 0.338 82 F C -0.399 175.631 175.800 0.384 0.000 1.103 82 F CA -0.125 57.997 58.000 0.204 0.000 1.157 82 F CB 0.949 40.036 39.000 0.145 0.000 1.167 82 F HN 0.626 nan 8.300 nan 0.000 0.529 83 Y N 2.554 122.998 120.300 0.241 0.000 2.598 83 Y HA 0.186 4.737 4.550 0.002 0.000 0.333 83 Y C -2.206 173.764 175.900 0.117 0.000 1.196 83 Y CA -1.744 56.478 58.100 0.202 0.000 1.145 83 Y CB 1.392 40.009 38.460 0.262 0.000 1.349 83 Y HN 0.238 nan 8.280 nan 0.000 0.469 84 P HA -0.120 nan 4.420 nan 0.000 0.215 84 P C 0.630 177.951 177.300 0.035 0.000 1.153 84 P CA 2.133 65.192 63.100 -0.069 0.000 0.853 84 P CB 0.246 31.844 31.700 -0.170 0.000 0.788 85 D N -1.529 118.962 120.400 0.152 0.000 2.328 85 D HA -0.017 4.624 4.640 0.002 0.000 0.226 85 D C 0.280 176.645 176.300 0.108 0.000 1.066 85 D CA 0.127 54.210 54.000 0.138 0.000 0.861 85 D CB -0.640 40.272 40.800 0.187 0.000 0.912 85 D HN 0.182 nan 8.370 nan 0.000 0.521 86 L N 1.141 122.419 121.223 0.093 0.000 2.283 86 L HA 0.272 4.613 4.340 0.002 0.000 0.281 86 L C -1.693 175.117 176.870 -0.101 0.000 1.033 86 L CA -1.988 52.832 54.840 -0.033 0.000 0.848 86 L CB 2.233 44.222 42.059 -0.117 0.000 1.226 86 L HN -0.269 nan 8.230 nan 0.000 0.429 87 P HA -0.122 nan 4.420 nan 0.000 0.218 87 P C 0.700 177.879 177.300 -0.201 0.000 1.148 87 P CA 1.336 64.361 63.100 -0.126 0.000 0.822 87 P CB 0.299 31.932 31.700 -0.112 0.000 0.784 88 K N -2.402 117.791 120.400 -0.344 0.000 2.354 88 K HA 0.121 4.442 4.320 0.002 0.000 0.194 88 K C 0.085 176.363 176.600 -0.537 0.000 1.038 88 K CA 0.009 55.973 56.287 -0.539 0.000 1.052 88 K CB 0.001 31.886 32.500 -1.024 0.000 0.861 88 K HN -0.130 nan 8.250 nan 0.000 0.535 89 N N 0.027 118.465 118.700 -0.437 0.000 2.741 89 N HA -0.204 4.538 4.740 0.002 0.000 0.250 89 N C -1.325 173.914 175.510 -0.453 0.000 1.115 89 N CA 1.536 54.309 53.050 -0.462 0.000 0.724 89 N CB -1.592 36.584 38.487 -0.519 0.000 1.090 89 N HN 0.422 nan 8.380 nan 0.000 0.558 90 Y N -2.478 117.599 120.300 -0.372 0.000 2.638 90 Y HA 0.678 5.229 4.550 0.002 0.000 0.335 90 Y C -0.595 175.137 175.900 -0.279 0.000 1.155 90 Y CA -1.222 56.672 58.100 -0.343 0.000 1.046 90 Y CB 1.023 39.363 38.460 -0.200 0.000 1.303 90 Y HN -0.001 nan 8.280 nan 0.000 0.460 91 Q N 2.376 122.219 119.800 0.071 0.000 2.325 91 Q HA 0.539 4.881 4.340 0.002 0.000 0.270 91 Q C -1.430 174.679 176.000 0.181 0.000 1.020 91 Q CA -0.798 55.060 55.803 0.092 0.000 0.785 91 Q CB 1.509 30.319 28.738 0.119 0.000 1.259 91 Q HN 0.868 nan 8.270 nan 0.000 0.452 92 I N 2.944 123.599 120.570 0.141 0.000 2.578 92 I HA 0.045 4.216 4.170 0.002 0.000 0.286 92 I C 0.400 176.672 176.117 0.258 0.000 1.126 92 I CA 0.538 61.885 61.300 0.079 0.000 1.380 92 I CB 0.636 38.467 38.000 -0.280 0.000 1.408 92 I HN 0.521 nan 8.210 nan 0.000 0.532 93 S N 5.245 121.149 115.700 0.341 0.000 2.998 93 S HA 0.533 5.004 4.470 0.002 0.000 0.323 93 S C -1.177 173.692 174.600 0.447 0.000 1.141 93 S CA -0.637 57.817 58.200 0.424 0.000 0.873 93 S CB 1.675 65.087 63.200 0.353 0.000 1.315 93 S HN 0.624 nan 8.310 nan 0.000 0.637 94 Q N 0.345 120.259 119.800 0.191 0.000 2.337 94 Q HA 0.403 4.744 4.340 0.002 0.000 0.270 94 Q C -1.135 174.748 176.000 -0.194 0.000 1.043 94 Q CA -0.494 55.351 55.803 0.070 0.000 0.794 94 Q CB 2.270 31.004 28.738 -0.007 0.000 1.281 94 Q HN 0.789 nan 8.270 nan 0.000 0.446 95 Y N 2.682 122.793 120.300 -0.314 0.000 2.837 95 Y HA 0.025 4.576 4.550 0.002 0.000 0.212 95 Y C 1.252 176.852 175.900 -0.499 0.000 0.997 95 Y CA 0.507 58.173 58.100 -0.722 0.000 1.530 95 Y CB 0.481 38.215 38.460 -1.210 0.000 1.272 95 Y HN 0.649 nan 8.280 nan 0.000 0.480 96 D N 1.014 121.053 120.400 -0.602 0.000 2.087 96 D HA -0.112 4.529 4.640 0.002 0.000 0.192 96 D C 0.206 176.376 176.300 -0.218 0.000 0.993 96 D CA 1.582 55.344 54.000 -0.398 0.000 0.828 96 D CB -0.176 40.569 40.800 -0.090 0.000 0.968 96 D HN 0.189 nan 8.370 nan 0.000 0.448 97 L N 1.956 123.137 121.223 -0.071 0.000 2.417 97 L HA 0.272 4.613 4.340 0.002 0.000 0.258 97 L C -2.324 174.505 176.870 -0.070 0.000 1.088 97 L CA -1.758 53.046 54.840 -0.060 0.000 0.975 97 L CB 1.389 43.434 42.059 -0.024 0.000 1.341 97 L HN -0.231 nan 8.230 nan 0.000 0.431 98 P HA -0.107 nan 4.420 nan 0.000 0.267 98 P C 0.957 178.249 177.300 -0.014 0.000 1.200 98 P CA -0.076 63.016 63.100 -0.014 0.000 0.772 98 P CB 0.844 32.546 31.700 0.004 0.000 0.855 99 L N 0.838 122.069 121.223 0.014 0.000 2.447 99 L HA 0.006 4.347 4.340 0.002 0.000 0.225 99 L C 0.559 177.411 176.870 -0.031 0.000 1.148 99 L CA 1.608 56.432 54.840 -0.026 0.000 0.808 99 L CB -0.869 41.183 42.059 -0.012 0.000 0.928 99 L HN 0.568 nan 8.230 nan 0.000 0.448 100 G N 0.123 108.915 108.800 -0.014 0.000 2.682 100 G HA2 0.347 4.309 3.960 0.002 0.000 0.300 100 G HA3 0.347 4.309 3.960 0.002 0.000 0.300 100 G C -1.241 173.650 174.900 -0.014 0.000 1.396 100 G CA -0.741 44.347 45.100 -0.020 0.000 1.104 100 G HN 0.022 nan 8.290 nan 0.000 0.587 101 R N 0.804 121.291 120.500 -0.023 0.000 2.589 101 R HA 0.797 5.138 4.340 0.002 0.000 0.293 101 R C 0.769 177.056 176.300 -0.021 0.000 0.963 101 R CA 0.487 56.572 56.100 -0.025 0.000 0.905 101 R CB 1.953 32.232 30.300 -0.036 0.000 1.144 101 R HN 1.669 nan 8.270 nan 0.000 0.459 102 G N 0.755 109.543 108.800 -0.020 0.000 2.527 102 G HA2 0.148 4.109 3.960 0.002 0.000 0.227 102 G HA3 0.148 4.109 3.960 0.002 0.000 0.227 102 G C 0.009 174.902 174.900 -0.011 0.000 1.291 102 G CA -0.348 44.740 45.100 -0.019 0.000 0.904 102 G HN 1.216 nan 8.290 nan 0.000 0.577 103 G N -2.522 106.271 108.800 -0.012 0.000 2.699 103 G HA2 0.508 4.469 3.960 0.002 0.000 0.686 103 G HA3 0.508 4.469 3.960 0.002 0.000 0.686 103 G C -0.281 174.610 174.900 -0.015 0.000 1.301 103 G CA 0.542 45.638 45.100 -0.006 0.000 0.816 103 G HN 2.251 nan 8.290 nan 0.000 0.595 104 S N -0.337 115.345 115.700 -0.030 0.000 2.618 104 S HA 0.851 5.322 4.470 0.002 0.000 0.277 104 S C -1.073 173.469 174.600 -0.096 0.000 1.138 104 S CA -0.847 57.318 58.200 -0.059 0.000 0.844 104 S CB 2.059 65.199 63.200 -0.100 0.000 1.127 104 S HN 1.357 nan 8.310 nan 0.000 0.474 105 L N 2.494 123.656 121.223 -0.103 0.000 2.476 105 L HA 0.531 4.872 4.340 0.002 0.000 0.269 105 L C -3.064 173.663 176.870 -0.239 0.000 0.965 105 L CA -2.102 52.632 54.840 -0.177 0.000 0.845 105 L CB 1.920 43.968 42.059 -0.018 0.000 1.259 105 L HN 0.361 nan 8.230 nan 0.000 0.403 106 P HA 0.227 nan 4.420 nan 0.000 0.271 106 P C -0.432 176.758 177.300 -0.184 0.000 1.233 106 P CA 0.063 62.927 63.100 -0.393 0.000 0.764 106 P CB 0.439 31.740 31.700 -0.665 0.000 0.825 107 L N 3.877 125.049 121.223 -0.085 0.000 2.494 107 L HA 0.294 4.635 4.340 0.002 0.000 0.251 107 L C 1.468 178.319 176.870 -0.031 0.000 1.119 107 L CA -0.075 54.743 54.840 -0.036 0.000 1.026 107 L CB -0.387 41.686 42.059 0.023 0.000 1.370 107 L HN 0.677 nan 8.230 nan 0.000 0.426 108 G N 1.850 110.640 108.800 -0.017 0.000 3.181 108 G HA2 -0.449 3.512 3.960 0.002 0.000 0.322 108 G HA3 -0.449 3.512 3.960 0.002 0.000 0.322 108 G C 0.849 175.751 174.900 0.004 0.000 1.246 108 G CA 0.859 45.966 45.100 0.013 0.000 0.989 108 G HN 0.532 nan 8.290 nan 0.000 0.607 109 E N 1.964 122.162 120.200 -0.004 0.000 2.442 109 E HA 0.218 4.569 4.350 0.002 0.000 0.195 109 E C 1.474 178.061 176.600 -0.021 0.000 1.030 109 E CA 1.225 57.621 56.400 -0.006 0.000 0.869 109 E CB 0.026 29.725 29.700 -0.002 0.000 0.857 109 E HN 0.819 nan 8.360 nan 0.000 0.505 110 R N -1.936 118.545 120.500 -0.033 0.000 3.003 110 R HA 0.659 5.000 4.340 0.002 0.000 0.251 110 R C -1.100 175.160 176.300 -0.067 0.000 1.265 110 R CA -1.175 54.899 56.100 -0.044 0.000 1.026 110 R CB 0.652 30.931 30.300 -0.035 0.000 1.307 110 R HN -0.174 nan 8.270 nan 0.000 0.475 111 R N 0.573 121.033 120.500 -0.068 0.000 2.502 111 R HA 0.362 4.703 4.340 0.002 0.000 0.298 111 R C -1.879 174.383 176.300 -0.063 0.000 1.018 111 R CA -0.609 55.436 56.100 -0.092 0.000 0.899 111 R CB 2.074 32.311 30.300 -0.106 0.000 1.181 111 R HN 0.508 nan 8.270 nan 0.000 0.444 112 V N 6.220 126.111 119.914 -0.038 0.000 2.348 112 V HA 0.456 4.578 4.120 0.002 0.000 0.270 112 V C 0.632 176.718 176.094 -0.013 0.000 1.037 112 V CA -0.701 61.592 62.300 -0.012 0.000 0.872 112 V CB 0.976 32.844 31.823 0.075 0.000 1.002 112 V HN 0.681 nan 8.190 nan 0.000 0.464 113 R N 4.195 124.670 120.500 -0.042 0.000 2.817 113 R HA 0.341 4.682 4.340 0.002 0.000 0.264 113 R C -0.579 175.708 176.300 -0.022 0.000 1.009 113 R CA 0.206 56.284 56.100 -0.037 0.000 1.133 113 R CB 0.487 30.759 30.300 -0.046 0.000 1.013 113 R HN 0.567 nan 8.270 nan 0.000 0.453 114 I N 1.540 122.103 120.570 -0.011 0.000 2.466 114 I HA 0.105 4.276 4.170 0.002 0.000 0.289 114 I C 0.996 177.104 176.117 -0.015 0.000 1.026 114 I CA -0.468 60.833 61.300 0.000 0.000 1.078 114 I CB 2.083 40.101 38.000 0.029 0.000 1.249 114 I HN 0.653 nan 8.210 nan 0.000 0.429 115 K N 6.514 126.901 120.400 -0.022 0.000 1.973 115 K HA 0.037 4.358 4.320 0.002 0.000 0.210 115 K C 0.599 177.189 176.600 -0.018 0.000 1.045 115 K CA 1.302 57.574 56.287 -0.025 0.000 0.937 115 K CB 0.384 32.867 32.500 -0.028 0.000 0.721 115 K HN 0.712 nan 8.250 nan 0.000 0.438 116 R N -1.132 119.364 120.500 -0.007 0.000 2.844 116 R HA 0.532 4.873 4.340 0.002 0.000 0.264 116 R C -1.751 174.553 176.300 0.007 0.000 1.077 116 R CA -1.012 55.092 56.100 0.008 0.000 0.953 116 R CB 0.824 31.141 30.300 0.027 0.000 1.272 116 R HN 0.138 nan 8.270 nan 0.000 0.447 117 L N 1.340 122.576 121.223 0.022 0.000 2.795 117 L HA 0.470 4.811 4.340 0.002 0.000 0.260 117 L C -1.982 174.902 176.870 0.024 0.000 0.935 117 L CA -0.400 54.420 54.840 -0.032 0.000 0.985 117 L CB 1.739 43.784 42.059 -0.024 0.000 1.433 117 L HN 1.085 nan 8.230 nan 0.000 0.447 118 H N 3.138 122.203 119.070 -0.007 0.000 2.960 118 H HA 0.785 5.343 4.556 0.002 0.000 0.338 118 H C -1.866 173.502 175.328 0.066 0.000 1.261 118 H CA -1.042 55.016 56.048 0.017 0.000 1.136 118 H CB 1.355 31.129 29.762 0.020 0.000 1.875 118 H HN 0.427 nan 8.280 nan 0.000 0.550 119 L N 1.089 122.511 121.223 0.331 0.000 2.317 119 L HA 0.479 4.820 4.340 0.002 0.000 0.281 119 L C -0.106 177.042 176.870 0.464 0.000 1.024 119 L CA 0.062 55.094 54.840 0.320 0.000 0.810 119 L CB 1.420 43.689 42.059 0.350 0.000 1.240 119 L HN 0.801 nan 8.230 nan 0.000 0.427 120 E N 1.006 121.392 120.200 0.309 0.000 2.445 120 E HA 0.509 4.860 4.350 0.002 0.000 0.273 120 E C -1.298 175.419 176.600 0.195 0.000 0.961 120 E CA -0.883 55.706 56.400 0.315 0.000 0.807 120 E CB 2.489 32.380 29.700 0.319 0.000 1.362 120 E HN 0.617 nan 8.360 nan 0.000 0.453 121 E N 0.650 120.981 120.200 0.218 0.000 2.207 121 E HA 0.372 4.723 4.350 0.002 0.000 0.270 121 E C -0.884 175.790 176.600 0.124 0.000 0.927 121 E CA -0.822 55.667 56.400 0.149 0.000 0.799 121 E CB 1.764 31.620 29.700 0.261 0.000 1.172 121 E HN 0.219 nan 8.360 nan 0.000 0.404 122 D N 0.582 121.031 120.400 0.081 0.000 2.414 122 D HA 0.464 5.105 4.640 0.002 0.000 0.251 122 D C -0.798 175.552 176.300 0.084 0.000 1.252 122 D CA -0.179 53.877 54.000 0.095 0.000 0.999 122 D CB 1.437 42.308 40.800 0.119 0.000 1.093 122 D HN 0.574 nan 8.370 nan 0.000 0.515 123 A N -0.779 122.093 122.820 0.087 0.000 2.344 123 A HA 0.707 5.029 4.320 0.002 0.000 0.307 123 A C 0.299 177.921 177.584 0.064 0.000 1.151 123 A CA -0.214 51.866 52.037 0.072 0.000 0.842 123 A CB 0.771 19.832 19.000 0.101 0.000 1.350 123 A HN 0.475 nan 8.150 nan 0.000 0.459 124 G N 0.036 108.865 108.800 0.048 0.000 2.491 124 G HA2 0.391 4.352 3.960 0.002 0.000 0.238 124 G HA3 0.391 4.352 3.960 0.002 0.000 0.238 124 G C 0.124 175.050 174.900 0.044 0.000 1.277 124 G CA -0.264 44.849 45.100 0.022 0.000 0.851 124 G HN 0.805 nan 8.290 nan 0.000 0.573 125 K N 0.432 120.843 120.400 0.019 0.000 2.295 125 K HA 0.301 4.622 4.320 0.002 0.000 0.270 125 K C -0.287 176.309 176.600 -0.006 0.000 1.011 125 K CA -0.079 56.228 56.287 0.033 0.000 0.953 125 K CB 0.318 32.843 32.500 0.043 0.000 0.956 125 K HN 0.386 nan 8.250 nan 0.000 0.477 126 S N 3.062 118.743 115.700 -0.032 0.000 2.568 126 S HA 0.538 5.009 4.470 0.002 0.000 0.293 126 S C -1.017 173.444 174.600 -0.231 0.000 1.089 126 S CA -0.819 57.285 58.200 -0.160 0.000 0.945 126 S CB 1.202 64.263 63.200 -0.230 0.000 1.077 126 S HN 0.531 nan 8.310 nan 0.000 0.485 127 L N 3.048 124.095 121.223 -0.293 0.000 2.427 127 L HA 0.396 4.737 4.340 0.002 0.000 0.264 127 L C -1.251 175.479 176.870 -0.233 0.000 0.989 127 L CA -0.615 54.101 54.840 -0.207 0.000 0.865 127 L CB 0.963 42.970 42.059 -0.087 0.000 1.209 127 L HN 0.728 nan 8.230 nan 0.000 0.430 128 H N 3.916 123.003 119.070 0.028 0.000 2.864 128 H HA 0.453 5.010 4.556 0.002 0.000 0.281 128 H C -0.160 175.177 175.328 0.016 0.000 1.093 128 H CA 0.013 56.075 56.048 0.024 0.000 1.453 128 H CB 0.620 30.402 29.762 0.035 0.000 1.462 128 H HN 0.389 nan 8.280 nan 0.000 0.480 129 L N 1.285 122.565 121.223 0.095 0.000 2.343 129 L HA 0.424 4.765 4.340 0.002 0.000 0.264 129 L C 0.179 177.080 176.870 0.051 0.000 1.050 129 L CA -1.381 53.493 54.840 0.057 0.000 0.956 129 L CB 0.873 42.948 42.059 0.025 0.000 1.576 129 L HN 0.398 nan 8.230 nan 0.000 0.521 130 E N 0.584 120.803 120.200 0.031 0.000 2.257 130 E HA 0.310 4.661 4.350 0.002 0.000 0.278 130 E C 0.621 177.233 176.600 0.020 0.000 1.049 130 E CA 0.939 57.354 56.400 0.024 0.000 0.876 130 E CB 0.609 30.319 29.700 0.016 0.000 1.035 130 E HN 0.711 nan 8.360 nan 0.000 0.419 131 G N 3.901 112.713 108.800 0.020 0.000 2.212 131 G HA2 -0.358 3.604 3.960 0.002 0.000 0.267 131 G HA3 -0.358 3.604 3.960 0.002 0.000 0.267 131 G C -0.120 174.788 174.900 0.013 0.000 1.002 131 G CA 1.008 46.116 45.100 0.014 0.000 0.729 131 G HN 0.623 nan 8.290 nan 0.000 0.517 132 R N -1.872 118.640 120.500 0.020 0.000 2.907 132 R HA 0.530 4.871 4.340 0.002 0.000 0.246 132 R C -1.349 174.964 176.300 0.022 0.000 1.082 132 R CA -0.166 55.942 56.100 0.014 0.000 1.003 132 R CB 0.417 30.719 30.300 0.003 0.000 1.261 132 R HN 0.558 nan 8.270 nan 0.000 0.474 133 T N 3.095 117.658 114.554 0.015 0.000 2.823 133 T HA 0.589 4.940 4.350 0.002 0.000 0.279 133 T C -0.864 173.807 174.700 -0.049 0.000 0.998 133 T CA -0.632 61.461 62.100 -0.012 0.000 0.994 133 T CB 1.029 69.913 68.868 0.026 0.000 0.960 133 T HN 0.367 nan 8.240 nan 0.000 0.448 134 L N 4.222 125.398 121.223 -0.078 0.000 2.344 134 L HA 0.658 5.000 4.340 0.002 0.000 0.272 134 L C -0.408 176.414 176.870 -0.079 0.000 1.035 134 L CA -0.604 54.197 54.840 -0.065 0.000 0.807 134 L CB 1.530 43.558 42.059 -0.052 0.000 1.237 134 L HN 0.657 nan 8.230 nan 0.000 0.442 135 L N 1.971 123.160 121.223 -0.056 0.000 2.372 135 L HA 0.405 4.746 4.340 0.002 0.000 0.274 135 L C -1.039 175.803 176.870 -0.046 0.000 0.988 135 L CA -0.599 54.212 54.840 -0.050 0.000 0.833 135 L CB 1.912 43.949 42.059 -0.038 0.000 1.236 135 L HN 0.448 nan 8.230 nan 0.000 0.410 136 D N 3.714 124.086 120.400 -0.047 0.000 2.443 136 D HA 0.198 4.840 4.640 0.002 0.000 0.221 136 D C 0.491 176.745 176.300 -0.077 0.000 1.097 136 D CA -0.414 53.550 54.000 -0.059 0.000 0.865 136 D CB 1.304 42.073 40.800 -0.052 0.000 1.034 136 D HN 0.248 nan 8.370 nan 0.000 0.511 137 L N 3.628 124.804 121.223 -0.078 0.000 2.650 137 L HA 0.048 4.389 4.340 0.002 0.000 0.235 137 L C 1.365 178.152 176.870 -0.138 0.000 1.149 137 L CA 0.287 55.077 54.840 -0.083 0.000 0.887 137 L CB -1.230 40.795 42.059 -0.056 0.000 1.021 137 L HN 0.365 nan 8.230 nan 0.000 0.441 138 N N 0.838 119.404 118.700 -0.223 0.000 2.104 138 N HA -0.220 4.521 4.740 0.002 0.000 0.190 138 N C 1.932 177.071 175.510 -0.617 0.000 1.024 138 N CA 1.086 53.896 53.050 -0.400 0.000 0.853 138 N CB -0.177 37.977 38.487 -0.555 0.000 1.008 138 N HN 0.305 nan 8.380 nan 0.000 0.424 139 R N 0.773 120.924 120.500 -0.582 0.000 2.148 139 R HA 0.139 4.480 4.340 0.002 0.000 0.227 139 R C 0.131 176.390 176.300 -0.069 0.000 1.103 139 R CA 0.472 56.380 56.100 -0.320 0.000 0.983 139 R CB -0.165 30.132 30.300 -0.006 0.000 0.874 139 R HN 0.133 nan 8.270 nan 0.000 0.451 140 A N 0.251 123.026 122.820 -0.074 0.000 2.545 140 A HA 0.358 4.679 4.320 0.002 0.000 0.253 140 A C 1.003 178.586 177.584 -0.001 0.000 1.074 140 A CA 0.716 52.742 52.037 -0.018 0.000 0.760 140 A CB -0.416 18.565 19.000 -0.031 0.000 1.005 140 A HN 0.649 nan 8.150 nan 0.000 0.506 141 G N 2.004 110.824 108.800 0.034 0.000 2.195 141 G HA2 -0.197 3.764 3.960 0.002 0.000 0.224 141 G HA3 -0.197 3.764 3.960 0.002 0.000 0.224 141 G C 0.535 175.439 174.900 0.007 0.000 0.990 141 G CA 0.182 45.312 45.100 0.051 0.000 0.639 141 G HN 1.189 nan 8.290 nan 0.000 0.514 142 S N 3.236 118.951 115.700 0.025 0.000 2.558 142 S HA 0.398 4.869 4.470 0.002 0.000 0.293 142 S C -1.811 172.685 174.600 -0.175 0.000 1.292 142 S CA 0.172 58.357 58.200 -0.026 0.000 1.063 142 S CB 1.087 64.384 63.200 0.161 0.000 0.831 142 S HN 0.423 nan 8.310 nan 0.000 0.499 143 P HA 0.296 nan 4.420 nan 0.000 0.282 143 P C -1.073 176.063 177.300 -0.273 0.000 1.274 143 P CA -0.098 62.850 63.100 -0.254 0.000 0.770 143 P CB 0.272 31.829 31.700 -0.239 0.000 0.867 144 L N 4.804 125.957 121.223 -0.118 0.000 2.362 144 L HA 0.595 4.936 4.340 0.002 0.000 0.271 144 L C 0.583 177.459 176.870 0.009 0.000 1.002 144 L CA -1.272 53.545 54.840 -0.038 0.000 0.818 144 L CB 2.266 44.366 42.059 0.068 0.000 1.298 144 L HN 0.306 nan 8.230 nan 0.000 0.420 145 I N -0.235 120.332 120.570 -0.006 0.000 2.460 145 I HA 0.460 4.631 4.170 0.002 0.000 0.298 145 I C -0.665 175.367 176.117 -0.142 0.000 0.989 145 I CA -0.334 60.934 61.300 -0.053 0.000 1.173 145 I CB 1.881 39.857 38.000 -0.040 0.000 1.338 145 I HN 0.794 nan 8.210 nan 0.000 0.456 146 E N 6.716 126.702 120.200 -0.356 0.000 2.063 146 E HA 0.346 4.697 4.350 0.002 0.000 0.265 146 E C -1.543 174.794 176.600 -0.439 0.000 0.919 146 E CA -0.658 55.414 56.400 -0.548 0.000 0.756 146 E CB 1.294 30.547 29.700 -0.746 0.000 1.120 146 E HN 0.774 nan 8.360 nan 0.000 0.414 147 L N 5.590 126.661 121.223 -0.253 0.000 2.281 147 L HA 0.342 4.683 4.340 0.002 0.000 0.285 147 L C -1.138 175.676 176.870 -0.093 0.000 1.074 147 L CA -0.600 54.167 54.840 -0.122 0.000 0.817 147 L CB 0.942 42.985 42.059 -0.028 0.000 1.168 147 L HN 0.356 nan 8.230 nan 0.000 0.434 148 V N 4.066 123.942 119.914 -0.063 0.000 2.417 148 V HA 0.338 4.459 4.120 0.002 0.000 0.291 148 V C 0.253 176.330 176.094 -0.029 0.000 1.024 148 V CA -0.519 61.756 62.300 -0.042 0.000 0.861 148 V CB 1.807 33.616 31.823 -0.023 0.000 0.985 148 V HN 0.758 nan 8.190 nan 0.000 0.436 149 T N 3.931 118.449 114.554 -0.059 0.000 2.856 149 T HA 0.296 4.647 4.350 0.002 0.000 0.292 149 T C 0.030 174.671 174.700 -0.098 0.000 0.980 149 T CA -0.194 61.842 62.100 -0.107 0.000 1.091 149 T CB 1.257 69.961 68.868 -0.274 0.000 0.936 149 T HN 0.765 nan 8.240 nan 0.000 0.503 150 E N 3.748 123.897 120.200 -0.086 0.000 2.404 150 E HA 0.126 4.477 4.350 0.002 0.000 0.261 150 E C -2.126 174.414 176.600 -0.099 0.000 1.074 150 E CA -1.731 54.624 56.400 -0.075 0.000 0.917 150 E CB 0.353 30.016 29.700 -0.061 0.000 0.965 150 E HN 0.226 nan 8.360 nan 0.000 0.433 151 P HA 0.041 nan 4.420 nan 0.000 0.263 151 P C -0.913 176.336 177.300 -0.085 0.000 1.276 151 P CA 0.468 63.519 63.100 -0.082 0.000 0.986 151 P CB 0.626 32.293 31.700 -0.055 0.000 1.105 152 D N 1.197 121.529 120.400 -0.113 0.000 2.267 152 D HA 0.133 4.774 4.640 0.002 0.000 0.297 152 D C 0.668 176.903 176.300 -0.109 0.000 1.087 152 D CA 0.118 54.057 54.000 -0.100 0.000 0.864 152 D CB 0.009 40.750 40.800 -0.098 0.000 1.557 152 D HN 0.212 nan 8.370 nan 0.000 0.523 153 L N 1.628 122.759 121.223 -0.152 0.000 2.483 153 L HA 0.171 4.512 4.340 0.002 0.000 0.276 153 L C 1.418 178.234 176.870 -0.090 0.000 1.213 153 L CA 0.594 55.350 54.840 -0.141 0.000 0.843 153 L CB 0.703 42.640 42.059 -0.203 0.000 1.107 153 L HN 0.052 nan 8.230 nan 0.000 0.487 154 K N -0.939 119.421 120.400 -0.066 0.000 2.481 154 K HA 0.272 4.593 4.320 0.002 0.000 0.210 154 K C -0.352 176.230 176.600 -0.031 0.000 1.161 154 K CA -0.203 56.059 56.287 -0.042 0.000 1.023 154 K CB 0.845 33.327 32.500 -0.031 0.000 0.971 154 K HN 0.524 nan 8.250 nan 0.000 0.577 155 T N 1.753 116.285 114.554 -0.036 0.000 2.952 155 T HA 0.240 4.591 4.350 0.002 0.000 0.305 155 T C -2.552 172.131 174.700 -0.029 0.000 1.064 155 T CA -1.556 60.529 62.100 -0.024 0.000 1.008 155 T CB 2.271 71.129 68.868 -0.016 0.000 1.078 155 T HN -0.316 nan 8.240 nan 0.000 0.459 156 P HA -0.186 nan 4.420 nan 0.000 0.215 156 P C 1.629 178.918 177.300 -0.018 0.000 1.157 156 P CA 1.181 64.269 63.100 -0.021 0.000 0.874 156 P CB 0.234 31.930 31.700 -0.006 0.000 0.790 157 E N 0.422 120.616 120.200 -0.009 0.000 2.058 157 E HA -0.222 4.129 4.350 0.002 0.000 0.194 157 E C 1.850 178.442 176.600 -0.014 0.000 0.997 157 E CA 1.290 57.687 56.400 -0.006 0.000 0.801 157 E CB -1.184 28.515 29.700 -0.001 0.000 0.746 157 E HN 0.422 nan 8.360 nan 0.000 0.450 158 E N 1.298 121.488 120.200 -0.017 0.000 2.049 158 E HA -0.187 4.164 4.350 0.002 0.000 0.198 158 E C 2.193 178.788 176.600 -0.008 0.000 1.007 158 E CA 1.331 57.723 56.400 -0.015 0.000 0.809 158 E CB -0.284 29.402 29.700 -0.023 0.000 0.749 158 E HN 0.329 nan 8.360 nan 0.000 0.450 159 A N 1.672 124.469 122.820 -0.039 0.000 1.958 159 A HA -0.287 4.034 4.320 0.002 0.000 0.221 159 A C 2.130 179.693 177.584 -0.034 0.000 1.178 159 A CA 1.985 53.989 52.037 -0.056 0.000 0.642 159 A CB -0.633 18.319 19.000 -0.079 0.000 0.816 159 A HN 0.141 nan 8.150 nan 0.000 0.453 160 R N -0.278 120.194 120.500 -0.046 0.000 2.070 160 R HA -0.154 4.188 4.340 0.002 0.000 0.233 160 R C 2.079 178.282 176.300 -0.162 0.000 1.137 160 R CA 1.995 58.045 56.100 -0.084 0.000 0.945 160 R CB -0.481 29.809 30.300 -0.017 0.000 0.845 160 R HN 0.563 nan 8.270 nan 0.000 0.430 161 L N -1.199 119.970 121.223 -0.090 0.000 2.291 161 L HA 0.049 4.390 4.340 0.002 0.000 0.214 161 L C 2.037 178.823 176.870 -0.140 0.000 1.120 161 L CA 1.283 56.048 54.840 -0.125 0.000 0.799 161 L CB -1.347 40.655 42.059 -0.095 0.000 0.925 161 L HN 0.095 nan 8.230 nan 0.000 0.446 162 F N 0.536 120.366 119.950 -0.201 0.000 2.120 162 F HA -0.233 4.295 4.527 0.002 0.000 0.300 162 F C 2.113 177.783 175.800 -0.217 0.000 1.095 162 F CA 1.630 59.524 58.000 -0.176 0.000 1.249 162 F CB -0.073 38.843 39.000 -0.141 0.000 0.995 162 F HN 0.039 nan 8.300 nan 0.000 0.480 163 L N 0.390 121.504 121.223 -0.181 0.000 2.012 163 L HA -0.259 4.082 4.340 0.002 0.000 0.210 163 L C 2.412 179.003 176.870 -0.466 0.000 1.073 163 L CA 1.929 56.512 54.840 -0.428 0.000 0.748 163 L CB -1.772 39.725 42.059 -0.936 0.000 0.891 163 L HN 0.343 nan 8.230 nan 0.000 0.431 164 Q N -1.164 118.346 119.800 -0.483 0.000 2.226 164 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 164 Q C 2.295 178.207 176.000 -0.147 0.000 0.975 164 Q CA 0.972 56.661 55.803 -0.190 0.000 0.866 164 Q CB -0.009 28.665 28.738 -0.106 0.000 0.915 164 Q HN 0.355 nan 8.270 nan 0.000 0.440 165 R N 0.785 121.131 120.500 -0.256 0.000 2.062 165 R HA -0.021 4.320 4.340 0.002 0.000 0.226 165 R C 2.346 178.545 176.300 -0.169 0.000 1.125 165 R CA 1.077 57.039 56.100 -0.230 0.000 0.966 165 R CB -0.655 29.455 30.300 -0.317 0.000 0.861 165 R HN 0.458 nan 8.270 nan 0.000 0.433 166 I N -0.795 119.567 120.570 -0.347 0.000 2.916 166 I HA -0.135 4.036 4.170 0.002 0.000 0.267 166 I C 2.203 178.273 176.117 -0.078 0.000 1.263 166 I CA 1.254 62.409 61.300 -0.242 0.000 1.471 166 I CB -0.340 37.448 38.000 -0.353 0.000 1.089 166 I HN 0.110 nan 8.210 nan 0.000 0.468 167 Q N 1.769 121.539 119.800 -0.050 0.000 2.096 167 Q HA -0.066 4.276 4.340 0.002 0.000 0.197 167 Q C 2.403 178.440 176.000 0.062 0.000 0.964 167 Q CA 1.458 57.287 55.803 0.044 0.000 0.838 167 Q CB 0.004 28.807 28.738 0.109 0.000 0.906 167 Q HN 0.652 nan 8.270 nan 0.000 0.444 168 A N 1.122 123.988 122.820 0.077 0.000 1.897 168 A HA -0.130 4.191 4.320 0.002 0.000 0.215 168 A C 2.027 179.663 177.584 0.087 0.000 1.181 168 A CA 0.784 52.896 52.037 0.126 0.000 0.620 168 A CB -0.794 18.372 19.000 0.277 0.000 0.821 168 A HN 0.511 nan 8.150 nan 0.000 0.443 169 L N -0.112 121.162 121.223 0.085 0.000 1.971 169 L HA -0.204 4.137 4.340 0.002 0.000 0.215 169 L C 2.503 179.384 176.870 0.017 0.000 1.072 169 L CA 1.999 56.869 54.840 0.050 0.000 0.758 169 L CB -0.374 41.737 42.059 0.085 0.000 0.889 169 L HN 0.260 nan 8.230 nan 0.000 0.433 170 V N -0.201 119.730 119.914 0.029 0.000 2.332 170 V HA -0.350 3.771 4.120 0.002 0.000 0.248 170 V C 2.461 178.576 176.094 0.035 0.000 1.055 170 V CA 2.055 64.376 62.300 0.035 0.000 1.038 170 V CB -0.551 31.301 31.823 0.048 0.000 0.651 170 V HN 0.568 nan 8.190 nan 0.000 0.450 171 Q N -0.743 119.079 119.800 0.036 0.000 2.167 171 Q HA -0.160 4.182 4.340 0.002 0.000 0.202 171 Q C 2.287 178.293 176.000 0.010 0.000 0.970 171 Q CA 1.923 57.744 55.803 0.031 0.000 0.855 171 Q CB -0.290 28.470 28.738 0.038 0.000 0.911 171 Q HN 0.646 nan 8.270 nan 0.000 0.438 172 T N 1.174 115.722 114.554 -0.011 0.000 2.821 172 T HA -0.046 4.305 4.350 0.002 0.000 0.267 172 T C 1.705 176.372 174.700 -0.054 0.000 1.046 172 T CA 0.756 62.828 62.100 -0.047 0.000 1.139 172 T CB -0.043 68.767 68.868 -0.096 0.000 0.871 172 T HN 0.196 nan 8.240 nan 0.000 0.454 173 L N 0.447 121.643 121.223 -0.045 0.000 2.395 173 L HA 0.192 4.533 4.340 0.002 0.000 0.218 173 L C 2.030 178.880 176.870 -0.033 0.000 1.130 173 L CA 0.537 55.345 54.840 -0.052 0.000 0.826 173 L CB -0.704 41.329 42.059 -0.044 0.000 0.941 173 L HN 0.494 nan 8.230 nan 0.000 0.451 174 G N 0.167 108.970 108.800 0.005 0.000 2.160 174 G HA2 -0.299 3.662 3.960 0.002 0.000 0.251 174 G HA3 -0.299 3.662 3.960 0.002 0.000 0.251 174 G C 0.800 175.772 174.900 0.120 0.000 1.008 174 G CA 0.497 45.621 45.100 0.041 0.000 0.724 174 G HN 0.381 nan 8.290 nan 0.000 0.514 175 I N -0.480 120.172 120.570 0.138 0.000 2.333 175 I HA 0.151 4.323 4.170 0.002 0.000 0.246 175 I C 1.486 177.726 176.117 0.207 0.000 1.106 175 I CA 1.618 63.106 61.300 0.313 0.000 1.411 175 I CB 0.125 38.246 38.000 0.200 0.000 1.082 175 I HN 0.380 nan 8.210 nan 0.000 0.420 176 S N -1.062 114.712 115.700 0.123 0.000 2.625 176 S HA 0.221 4.692 4.470 0.002 0.000 0.271 176 S C -0.447 174.195 174.600 0.070 0.000 1.161 176 S CA -0.726 57.532 58.200 0.097 0.000 0.820 176 S CB 1.419 64.682 63.200 0.104 0.000 1.137 176 S HN 0.066 nan 8.310 nan 0.000 0.470 177 D N 1.285 121.717 120.400 0.053 0.000 2.277 177 D HA 0.252 4.893 4.640 0.002 0.000 0.209 177 D C 1.314 177.635 176.300 0.036 0.000 0.970 177 D CA 1.182 55.196 54.000 0.024 0.000 0.874 177 D CB -0.178 40.611 40.800 -0.019 0.000 0.982 177 D HN 1.077 nan 8.370 nan 0.000 0.504 178 A N 0.830 123.684 122.820 0.056 0.000 2.847 178 A HA -0.198 4.123 4.320 0.002 0.000 0.263 178 A C 0.668 178.291 177.584 0.065 0.000 1.391 178 A CA 0.915 53.001 52.037 0.082 0.000 0.866 178 A CB -2.496 16.562 19.000 0.097 0.000 1.057 178 A HN 0.327 nan 8.150 nan 0.000 0.673 179 S N -1.121 114.585 115.700 0.011 0.000 2.405 179 S HA 0.534 5.005 4.470 0.002 0.000 0.291 179 S C -1.214 173.363 174.600 -0.038 0.000 1.137 179 S CA -0.795 57.389 58.200 -0.026 0.000 1.061 179 S CB 1.050 64.213 63.200 -0.061 0.000 1.001 179 S HN 0.246 nan 8.310 nan 0.000 0.507 180 P HA -0.172 nan 4.420 nan 0.000 0.218 180 P C 1.659 178.926 177.300 -0.056 0.000 1.149 180 P CA 0.982 64.056 63.100 -0.044 0.000 0.817 180 P CB 0.039 31.664 31.700 -0.124 0.000 0.785 181 E N 0.755 120.908 120.200 -0.078 0.000 2.331 181 E HA -0.208 4.144 4.350 0.002 0.000 0.199 181 E C 0.892 177.460 176.600 -0.054 0.000 1.008 181 E CA 1.294 57.655 56.400 -0.064 0.000 0.843 181 E CB -0.832 28.826 29.700 -0.071 0.000 0.761 181 E HN 0.426 nan 8.360 nan 0.000 0.507 182 E N 0.025 120.181 120.200 -0.074 0.000 2.501 182 E HA 0.234 4.585 4.350 0.002 0.000 0.201 182 E C 0.405 176.947 176.600 -0.096 0.000 1.016 182 E CA 0.156 56.495 56.400 -0.103 0.000 0.920 182 E CB 0.701 30.299 29.700 -0.169 0.000 1.023 182 E HN 0.396 nan 8.360 nan 0.000 0.474 183 G N 2.631 111.409 108.800 -0.037 0.000 2.198 183 G HA2 -0.323 3.638 3.960 0.002 0.000 0.257 183 G HA3 -0.323 3.638 3.960 0.002 0.000 0.257 183 G C 0.583 175.500 174.900 0.028 0.000 1.042 183 G CA 0.538 45.648 45.100 0.017 0.000 0.791 183 G HN 0.243 nan 8.290 nan 0.000 0.502 184 K N -1.282 119.116 120.400 -0.003 0.000 2.358 184 K HA 0.393 4.714 4.320 0.002 0.000 0.200 184 K C 0.293 176.975 176.600 0.137 0.000 1.030 184 K CA -0.216 56.099 56.287 0.046 0.000 1.097 184 K CB 0.843 33.296 32.500 -0.078 0.000 0.862 184 K HN 0.271 nan 8.250 nan 0.000 0.534 185 L N 1.178 122.473 121.223 0.120 0.000 2.436 185 L HA 0.496 4.837 4.340 0.002 0.000 0.268 185 L C -1.570 175.402 176.870 0.171 0.000 0.974 185 L CA -0.402 54.536 54.840 0.164 0.000 0.826 185 L CB 1.729 43.898 42.059 0.183 0.000 1.291 185 L HN -0.007 nan 8.230 nan 0.000 0.406 186 R N 2.585 123.208 120.500 0.205 0.000 2.698 186 R HA 0.880 5.221 4.340 0.002 0.000 0.275 186 R C -1.383 175.056 176.300 0.232 0.000 1.001 186 R CA -0.618 55.598 56.100 0.194 0.000 0.896 186 R CB 2.402 32.789 30.300 0.146 0.000 1.218 186 R HN 0.760 nan 8.270 nan 0.000 0.462 187 A N 2.151 125.090 122.820 0.198 0.000 2.422 187 A HA 0.572 4.893 4.320 0.002 0.000 0.302 187 A C -1.545 176.122 177.584 0.137 0.000 1.041 187 A CA -0.793 51.349 52.037 0.174 0.000 0.708 187 A CB 1.391 20.485 19.000 0.157 0.000 1.257 187 A HN 0.587 nan 8.150 nan 0.000 0.414 188 D N 0.563 121.040 120.400 0.128 0.000 2.340 188 D HA 0.634 5.275 4.640 0.002 0.000 0.240 188 D C -0.709 175.621 176.300 0.049 0.000 1.001 188 D CA -0.178 53.878 54.000 0.095 0.000 0.888 188 D CB 2.145 43.019 40.800 0.124 0.000 1.310 188 D HN 0.231 nan 8.370 nan 0.000 0.474 189 V N 1.704 121.637 119.914 0.031 0.000 2.789 189 V HA 0.454 4.575 4.120 0.002 0.000 0.311 189 V C -0.459 175.639 176.094 0.008 0.000 1.073 189 V CA -0.885 61.416 62.300 0.002 0.000 0.921 189 V CB 2.188 34.001 31.823 -0.017 0.000 1.009 189 V HN 0.437 nan 8.190 nan 0.000 0.426 190 N N 2.010 120.704 118.700 -0.010 0.000 2.346 190 N HA 0.676 5.417 4.740 0.002 0.000 0.289 190 N C -1.563 173.939 175.510 -0.014 0.000 1.027 190 N CA -0.242 52.806 53.050 -0.003 0.000 0.864 190 N CB 2.989 41.473 38.487 -0.004 0.000 1.370 190 N HN 0.451 nan 8.380 nan 0.000 0.481 191 V N 0.773 120.686 119.914 -0.002 0.000 3.007 191 V HA 0.784 4.905 4.120 0.002 0.000 0.311 191 V C -1.082 175.012 176.094 -0.001 0.000 1.120 191 V CA -0.263 62.033 62.300 -0.006 0.000 0.980 191 V CB 2.255 34.078 31.823 -0.000 0.000 1.033 191 V HN 0.741 nan 8.190 nan 0.000 0.429 192 S N 3.263 118.960 115.700 -0.006 0.000 2.547 192 S HA 0.809 5.280 4.470 0.002 0.000 0.270 192 S C -1.809 172.789 174.600 -0.003 0.000 1.150 192 S CA -0.362 57.836 58.200 -0.003 0.000 0.850 192 S CB 1.894 65.093 63.200 -0.003 0.000 1.118 192 S HN 0.970 nan 8.310 nan 0.000 0.461 193 V N 3.908 123.822 119.914 0.000 0.000 2.680 193 V HA 0.680 4.801 4.120 0.002 0.000 0.309 193 V C -0.022 176.082 176.094 0.015 0.000 1.052 193 V CA -0.811 61.493 62.300 0.006 0.000 0.908 193 V CB 1.856 33.678 31.823 -0.002 0.000 1.001 193 V HN 0.931 nan 8.190 nan 0.000 0.431 201 G N -0.691 108.110 108.800 0.001 0.000 2.714 201 G HA2 0.531 4.492 3.960 0.002 0.000 0.292 201 G HA3 0.531 4.492 3.960 0.002 0.000 0.292 201 G C -0.982 173.921 174.900 0.004 0.000 1.308 201 G CA -0.432 44.670 45.100 0.004 0.000 0.964 201 G HN 0.413 nan 8.290 nan 0.000 0.484 202 T N -0.497 114.061 114.554 0.006 0.000 2.946 202 T HA 0.185 4.536 4.350 0.002 0.000 0.311 202 T C 0.323 175.029 174.700 0.010 0.000 1.063 202 T CA 0.232 62.337 62.100 0.009 0.000 1.139 202 T CB 0.139 69.013 68.868 0.010 0.000 0.994 202 T HN 0.456 nan 8.240 nan 0.000 0.547 203 K N 4.112 124.520 120.400 0.013 0.000 2.211 203 K HA 0.505 4.826 4.320 0.002 0.000 0.275 203 K C -1.176 175.438 176.600 0.022 0.000 1.024 203 K CA -0.733 55.562 56.287 0.015 0.000 0.887 203 K CB 0.821 33.331 32.500 0.016 0.000 1.084 203 K HN 0.405 nan 8.250 nan 0.000 0.463 204 V N 3.921 123.849 119.914 0.024 0.000 2.459 204 V HA 0.276 4.397 4.120 0.002 0.000 0.295 204 V C -0.470 175.647 176.094 0.039 0.000 1.029 204 V CA -0.721 61.600 62.300 0.035 0.000 0.874 204 V CB 1.502 33.349 31.823 0.040 0.000 0.985 204 V HN 0.830 nan 8.190 nan 0.000 0.438 205 E N 4.427 124.656 120.200 0.049 0.000 2.165 205 E HA 0.487 4.838 4.350 0.002 0.000 0.266 205 E C -1.430 175.210 176.600 0.067 0.000 0.889 205 E CA -0.697 55.734 56.400 0.052 0.000 0.756 205 E CB 1.257 30.990 29.700 0.054 0.000 1.131 205 E HN 0.506 nan 8.360 nan 0.000 0.411 206 I N 5.464 126.072 120.570 0.063 0.000 2.359 206 I HA 0.272 4.443 4.170 0.002 0.000 0.284 206 I C 0.091 176.248 176.117 0.067 0.000 1.018 206 I CA -0.667 60.679 61.300 0.077 0.000 1.173 206 I CB 0.368 38.405 38.000 0.062 0.000 1.326 206 I HN 0.508 nan 8.210 nan 0.000 0.462 207 K N 4.632 125.080 120.400 0.081 0.000 2.313 207 K HA 0.574 4.895 4.320 0.002 0.000 0.235 207 K C -0.364 176.284 176.600 0.079 0.000 1.035 207 K CA -0.852 55.480 56.287 0.075 0.000 0.868 207 K CB 1.246 33.788 32.500 0.070 0.000 1.232 207 K HN 0.302 nan 8.250 nan 0.000 0.459 208 N N 0.133 118.876 118.700 0.070 0.000 2.753 208 N HA -0.137 4.604 4.740 0.002 0.000 0.252 208 N C -1.403 174.158 175.510 0.084 0.000 1.071 208 N CA 0.550 53.642 53.050 0.070 0.000 0.690 208 N CB -1.342 37.186 38.487 0.068 0.000 0.906 208 N HN 0.555 nan 8.380 nan 0.000 0.552 209 L N 0.973 122.246 121.223 0.083 0.000 2.296 209 L HA 0.329 4.670 4.340 0.002 0.000 0.286 209 L C 1.672 178.598 176.870 0.094 0.000 1.023 209 L CA -0.617 54.271 54.840 0.080 0.000 0.812 209 L CB 1.152 43.239 42.059 0.046 0.000 1.223 209 L HN 0.266 nan 8.230 nan 0.000 0.421 210 N N 0.842 119.591 118.700 0.081 0.000 2.415 210 N HA -0.034 4.707 4.740 0.002 0.000 0.174 210 N C 0.601 176.122 175.510 0.018 0.000 1.048 210 N CA -0.043 53.040 53.050 0.057 0.000 0.895 210 N CB 0.749 39.263 38.487 0.046 0.000 1.036 210 N HN 0.463 nan 8.380 nan 0.000 0.449 211 S N -0.596 115.125 115.700 0.037 0.000 2.532 211 S HA 0.380 4.851 4.470 0.002 0.000 0.301 211 S C 0.358 175.045 174.600 0.146 0.000 1.083 211 S CA -0.761 57.432 58.200 -0.011 0.000 1.025 211 S CB 0.858 64.061 63.200 0.006 0.000 1.056 211 S HN -0.003 nan 8.310 nan 0.000 0.494 212 F N 2.909 122.865 119.950 0.010 0.000 2.113 212 F HA 0.106 4.634 4.527 0.002 0.000 0.297 212 F C 2.425 178.217 175.800 -0.014 0.000 1.103 212 F CA 1.231 59.233 58.000 0.003 0.000 1.248 212 F CB -0.987 38.020 39.000 0.012 0.000 0.999 212 F HN 0.705 nan 8.300 nan 0.000 0.475 213 K N 0.322 120.833 120.400 0.185 0.000 2.113 213 K HA -0.185 4.137 4.320 0.002 0.000 0.208 213 K C 2.136 178.763 176.600 0.046 0.000 1.047 213 K CA 1.824 58.171 56.287 0.099 0.000 0.928 213 K CB -0.159 32.387 32.500 0.077 0.000 0.716 213 K HN 0.148 nan 8.250 nan 0.000 0.446 214 S N 0.510 116.224 115.700 0.023 0.000 2.383 214 S HA -0.122 4.349 4.470 0.002 0.000 0.227 214 S C 1.945 176.340 174.600 -0.342 0.000 1.026 214 S CA 1.245 59.364 58.200 -0.136 0.000 0.981 214 S CB -0.241 62.933 63.200 -0.043 0.000 0.818 214 S HN 0.455 nan 8.310 nan 0.000 0.472 215 V N 0.866 120.696 119.914 -0.140 0.000 2.594 215 V HA -0.198 3.923 4.120 0.002 0.000 0.253 215 V C 2.096 178.115 176.094 -0.126 0.000 1.069 215 V CA 2.084 64.302 62.300 -0.137 0.000 1.082 215 V CB -0.778 31.031 31.823 -0.024 0.000 0.680 215 V HN 0.495 nan 8.190 nan 0.000 0.469 216 Q N 0.036 119.793 119.800 -0.072 0.000 2.049 216 Q HA -0.142 4.199 4.340 0.002 0.000 0.198 216 Q C 2.564 178.541 176.000 -0.039 0.000 0.971 216 Q CA 1.496 57.277 55.803 -0.036 0.000 0.833 216 Q CB -0.094 28.648 28.738 0.006 0.000 0.896 216 Q HN 0.644 nan 8.270 nan 0.000 0.434 217 R N 0.027 120.495 120.500 -0.053 0.000 2.070 217 R HA -0.109 4.232 4.340 0.002 0.000 0.233 217 R C 2.391 178.702 176.300 0.019 0.000 1.137 217 R CA 1.200 57.320 56.100 0.035 0.000 0.945 217 R CB -0.530 29.866 30.300 0.159 0.000 0.845 217 R HN 0.321 nan 8.270 nan 0.000 0.430 218 A N 1.287 123.869 122.820 -0.396 0.000 1.948 218 A HA -0.190 4.131 4.320 0.002 0.000 0.220 218 A C 2.052 179.646 177.584 0.017 0.000 1.177 218 A CA 1.250 53.096 52.037 -0.319 0.000 0.636 218 A CB -0.438 18.082 19.000 -0.800 0.000 0.815 218 A HN 0.120 nan 8.150 nan 0.000 0.449 219 L N 0.571 121.769 121.223 -0.041 0.000 1.973 219 L HA -0.168 4.173 4.340 0.002 0.000 0.208 219 L C 2.724 179.627 176.870 0.055 0.000 1.073 219 L CA 2.531 57.376 54.840 0.007 0.000 0.746 219 L CB -1.223 40.821 42.059 -0.026 0.000 0.891 219 L HN 0.739 nan 8.230 nan 0.000 0.433 220 E N -1.869 118.368 120.200 0.060 0.000 2.160 220 E HA -0.331 4.020 4.350 0.002 0.000 0.195 220 E C 2.272 178.933 176.600 0.102 0.000 0.991 220 E CA 1.814 58.254 56.400 0.066 0.000 0.810 220 E CB -0.963 28.776 29.700 0.064 0.000 0.742 220 E HN 0.585 nan 8.360 nan 0.000 0.466 221 Y N 2.085 122.418 120.300 0.054 0.000 2.109 221 Y HA -0.229 4.322 4.550 0.002 0.000 0.285 221 Y C 2.516 178.452 175.900 0.060 0.000 1.131 221 Y CA 2.211 60.356 58.100 0.076 0.000 1.121 221 Y CB -0.198 38.345 38.460 0.139 0.000 0.987 221 Y HN 0.057 nan 8.280 nan 0.000 0.495 222 E N 0.814 121.110 120.200 0.161 0.000 2.070 222 E HA -0.239 4.112 4.350 0.002 0.000 0.197 222 E C 1.984 178.546 176.600 -0.064 0.000 1.004 222 E CA 2.338 58.764 56.400 0.043 0.000 0.805 222 E CB -0.679 29.099 29.700 0.132 0.000 0.744 222 E HN 0.670 nan 8.360 nan 0.000 0.451 223 I N 0.134 120.684 120.570 -0.033 0.000 2.091 223 I HA -0.359 3.812 4.170 0.002 0.000 0.239 223 I C 2.693 178.757 176.117 -0.088 0.000 1.061 223 I CA 1.811 63.084 61.300 -0.045 0.000 1.317 223 I CB -0.440 37.546 38.000 -0.024 0.000 1.031 223 I HN 0.126 nan 8.210 nan 0.000 0.401 224 R N 0.250 120.681 120.500 -0.116 0.000 2.096 224 R HA -0.240 4.101 4.340 0.002 0.000 0.240 224 R C 2.454 178.634 176.300 -0.200 0.000 1.139 224 R CA 1.821 57.834 56.100 -0.146 0.000 0.952 224 R CB -0.547 29.666 30.300 -0.146 0.000 0.854 224 R HN 0.389 nan 8.270 nan 0.000 0.436 225 R N 1.628 121.932 120.500 -0.327 0.000 2.094 225 R HA -0.235 4.106 4.340 0.002 0.000 0.239 225 R C 2.112 178.324 176.300 -0.145 0.000 1.137 225 R CA 2.369 58.288 56.100 -0.302 0.000 0.943 225 R CB -0.215 29.854 30.300 -0.384 0.000 0.850 225 R HN 0.442 nan 8.270 nan 0.000 0.433 226 Q N -1.063 118.674 119.800 -0.105 0.000 2.403 226 Q HA 0.054 4.395 4.340 0.002 0.000 0.203 226 Q C 0.892 176.860 176.000 -0.054 0.000 0.932 226 Q CA 1.040 56.807 55.803 -0.059 0.000 0.945 226 Q CB 0.547 29.265 28.738 -0.033 0.000 1.045 226 Q HN 0.208 nan 8.270 nan 0.000 0.511 227 T N 1.320 115.832 114.554 -0.071 0.000 2.894 227 T HA -0.048 4.303 4.350 0.002 0.000 0.258 227 T C 1.267 175.925 174.700 -0.070 0.000 1.043 227 T CA 1.078 63.137 62.100 -0.068 0.000 1.141 227 T CB 0.010 68.831 68.868 -0.078 0.000 0.873 227 T HN 0.396 nan 8.240 nan 0.000 0.449 228 E N 1.009 121.163 120.200 -0.077 0.000 2.097 228 E HA -0.130 4.221 4.350 0.002 0.000 0.196 228 E C 2.071 178.640 176.600 -0.051 0.000 1.000 228 E CA 1.238 57.598 56.400 -0.066 0.000 0.804 228 E CB -0.379 29.278 29.700 -0.071 0.000 0.740 228 E HN 0.565 nan 8.360 nan 0.000 0.454 229 I N 0.095 120.637 120.570 -0.047 0.000 2.235 229 I HA -0.181 3.990 4.170 0.002 0.000 0.241 229 I C 2.407 178.507 176.117 -0.028 0.000 1.085 229 I CA 0.414 61.695 61.300 -0.032 0.000 1.378 229 I CB -0.341 37.643 38.000 -0.027 0.000 1.076 229 I HN 0.047 nan 8.210 nan 0.000 0.415 230 L N 1.442 122.648 121.223 -0.030 0.000 2.189 230 L HA -0.181 4.160 4.340 0.002 0.000 0.214 230 L C 2.558 179.413 176.870 -0.025 0.000 1.097 230 L CA 1.676 56.503 54.840 -0.022 0.000 0.764 230 L CB -0.793 41.254 42.059 -0.020 0.000 0.900 230 L HN 0.155 nan 8.230 nan 0.000 0.436 231 R N -0.359 120.118 120.500 -0.039 0.000 2.357 231 R HA -0.043 4.298 4.340 0.002 0.000 0.202 231 R C 0.546 176.829 176.300 -0.028 0.000 1.047 231 R CA 0.261 56.335 56.100 -0.044 0.000 1.034 231 R CB -0.040 30.222 30.300 -0.064 0.000 0.875 231 R HN 0.471 nan 8.270 nan 0.000 0.473 232 R N -2.341 118.146 120.500 -0.021 0.000 2.869 232 R HA 0.378 4.719 4.340 0.002 0.000 0.263 232 R C -0.772 175.523 176.300 -0.009 0.000 1.066 232 R CA -0.575 55.517 56.100 -0.014 0.000 0.960 232 R CB 0.401 30.691 30.300 -0.015 0.000 1.221 232 R HN 0.007 nan 8.270 nan 0.000 0.474 233 G N 1.024 109.820 108.800 -0.006 0.000 2.298 233 G HA2 0.310 4.272 3.960 0.002 0.000 0.263 233 G HA3 0.310 4.272 3.960 0.002 0.000 0.263 233 G C -0.638 174.259 174.900 -0.004 0.000 1.229 233 G CA 0.308 45.406 45.100 -0.003 0.000 0.976 233 G HN 0.749 nan 8.290 nan 0.000 0.459 234 E N 0.803 121.001 120.200 -0.003 0.000 2.409 234 E HA 0.506 4.857 4.350 0.002 0.000 0.280 234 E C -1.346 175.253 176.600 -0.002 0.000 1.079 234 E CA -1.078 55.320 56.400 -0.004 0.000 0.840 234 E CB 0.989 30.685 29.700 -0.007 0.000 1.309 234 E HN 0.276 nan 8.360 nan 0.000 0.447 235 K N 1.443 121.843 120.400 -0.001 0.000 2.575 235 K HA 0.428 4.750 4.320 0.002 0.000 0.236 235 K C -0.941 175.660 176.600 0.002 0.000 0.976 235 K CA -0.918 55.369 56.287 0.001 0.000 0.985 235 K CB 1.798 34.299 32.500 0.002 0.000 1.198 235 K HN 0.370 nan 8.250 nan 0.000 0.464 236 V N 3.026 122.941 119.914 0.002 0.000 2.493 236 V HA -0.046 4.075 4.120 0.002 0.000 0.292 236 V C 0.327 176.425 176.094 0.007 0.000 1.016 236 V CA -0.078 62.224 62.300 0.003 0.000 1.097 236 V CB -0.427 31.397 31.823 0.002 0.000 0.947 236 V HN 0.587 nan 8.190 nan 0.000 0.479 237 K N 4.752 125.157 120.400 0.009 0.000 2.316 237 K HA 0.219 4.540 4.320 0.002 0.000 0.289 237 K C 0.208 176.817 176.600 0.016 0.000 1.070 237 K CA -0.212 56.081 56.287 0.011 0.000 0.928 237 K CB 0.707 33.213 32.500 0.010 0.000 1.039 237 K HN 0.743 nan 8.250 nan 0.000 0.480 238 Q N 2.721 122.530 119.800 0.016 0.000 2.255 238 Q HA 0.197 4.538 4.340 0.002 0.000 0.280 238 Q C -1.050 174.964 176.000 0.023 0.000 1.068 238 Q CA -0.000 55.815 55.803 0.020 0.000 0.911 238 Q CB 0.501 29.251 28.738 0.020 0.000 1.157 238 Q HN 0.744 nan 8.270 nan 0.000 0.380 239 A N 3.526 126.364 122.820 0.029 0.000 2.599 239 A HA 0.568 4.889 4.320 0.002 0.000 0.290 239 A C -1.098 176.511 177.584 0.043 0.000 1.101 239 A CA -0.736 51.320 52.037 0.032 0.000 0.674 239 A CB 1.936 20.953 19.000 0.028 0.000 1.277 239 A HN 0.592 nan 8.150 nan 0.000 0.419 240 T N 2.699 117.280 114.554 0.045 0.000 2.743 240 T HA 0.507 4.859 4.350 0.002 0.000 0.292 240 T C 0.047 174.790 174.700 0.071 0.000 0.972 240 T CA -0.190 61.945 62.100 0.057 0.000 0.967 240 T CB 0.170 69.070 68.868 0.053 0.000 0.926 240 T HN 0.481 nan 8.240 nan 0.000 0.459 241 M N 2.330 121.987 119.600 0.094 0.000 2.471 241 M HA 0.568 5.049 4.480 0.002 0.000 0.309 241 M C 0.854 177.256 176.300 0.170 0.000 1.186 241 M CA -0.593 54.785 55.300 0.131 0.000 1.008 241 M CB 1.365 34.057 32.600 0.154 0.000 1.551 241 M HN 0.702 nan 8.290 nan 0.000 0.477 242 G N 0.298 109.242 108.800 0.241 0.000 2.667 242 G HA2 0.756 4.717 3.960 0.002 0.000 0.310 242 G HA3 0.756 4.717 3.960 0.002 0.000 0.310 242 G C -2.073 173.021 174.900 0.323 0.000 1.259 242 G CA -0.367 44.907 45.100 0.289 0.000 1.019 242 G HN 0.561 nan 8.290 nan 0.000 0.496 243 F N -0.119 119.852 119.950 0.035 0.000 2.689 243 F HA 0.447 4.975 4.527 0.002 0.000 0.332 243 F C -0.723 174.995 175.800 -0.137 0.000 1.209 243 F CA -0.704 57.272 58.000 -0.041 0.000 1.028 243 F CB 1.832 40.827 39.000 -0.008 0.000 1.291 243 F HN 0.404 nan 8.300 nan 0.000 0.500 244 E N 5.566 125.288 120.200 -0.797 0.000 2.134 244 E HA 0.155 4.506 4.350 0.002 0.000 0.278 244 E C 0.295 176.375 176.600 -0.866 0.000 0.959 244 E CA -0.392 55.598 56.400 -0.682 0.000 0.783 244 E CB 1.502 30.847 29.700 -0.592 0.000 1.095 244 E HN 0.762 nan 8.360 nan 0.000 0.399 245 E N 2.321 122.226 120.200 -0.491 0.000 2.160 245 E HA -0.209 4.142 4.350 0.002 0.000 0.195 245 E C 1.748 178.204 176.600 -0.240 0.000 0.991 245 E CA 0.981 57.223 56.400 -0.263 0.000 0.810 245 E CB 0.009 29.707 29.700 -0.003 0.000 0.742 245 E HN 0.721 nan 8.360 nan 0.000 0.466 246 G N 1.812 110.468 108.800 -0.240 0.000 2.771 246 G HA2 -0.389 3.572 3.960 0.002 0.000 0.214 246 G HA3 -0.389 3.572 3.960 0.002 0.000 0.214 246 G C 1.752 176.543 174.900 -0.183 0.000 1.331 246 G CA 1.761 46.758 45.100 -0.172 0.000 0.812 246 G HN 0.426 nan 8.290 nan 0.000 0.628 247 S N -0.057 115.507 115.700 -0.228 0.000 2.359 247 S HA 0.210 4.681 4.470 0.002 0.000 0.224 247 S C 1.933 176.391 174.600 -0.237 0.000 1.035 247 S CA 1.601 59.681 58.200 -0.202 0.000 1.018 247 S CB -0.722 62.355 63.200 -0.205 0.000 0.876 247 S HN 2.044 nan 8.310 nan 0.000 0.448 248 G N 1.108 109.659 108.800 -0.415 0.000 2.203 248 G HA2 -0.153 3.808 3.960 0.002 0.000 0.231 248 G HA3 -0.153 3.808 3.960 0.002 0.000 0.231 248 G C -0.251 174.383 174.900 -0.443 0.000 1.058 248 G CA 0.156 45.034 45.100 -0.370 0.000 0.781 248 G HN 0.709 nan 8.290 nan 0.000 0.496 249 K N -0.559 119.424 120.400 -0.696 0.000 2.409 249 K HA 0.753 5.074 4.320 0.002 0.000 0.252 249 K C 0.756 177.067 176.600 -0.482 0.000 1.036 249 K CA -0.421 55.229 56.287 -1.062 0.000 0.871 249 K CB 1.247 33.234 32.500 -0.855 0.000 1.374 249 K HN 0.279 nan 8.250 nan 0.000 0.459 250 T N -1.952 112.469 114.554 -0.221 0.000 2.788 250 T HA 0.188 4.540 4.350 0.002 0.000 0.287 250 T C -0.489 174.342 174.700 0.220 0.000 1.007 250 T CA -0.130 62.089 62.100 0.197 0.000 1.005 250 T CB 0.388 69.476 68.868 0.366 0.000 1.012 250 T HN 0.561 nan 8.240 nan 0.000 0.530 251 Y N 0.909 121.246 120.300 0.061 0.000 2.569 251 Y HA 0.355 4.906 4.550 0.002 0.000 0.310 251 Y C -2.756 173.169 175.900 0.042 0.000 1.021 251 Y CA -2.843 55.272 58.100 0.025 0.000 1.152 251 Y CB 0.330 38.791 38.460 0.001 0.000 1.140 251 Y HN 0.530 nan 8.280 nan 0.000 0.621 252 P HA -0.052 nan 4.420 nan 0.000 0.255 252 P C 0.545 177.763 177.300 -0.137 0.000 1.161 252 P CA 0.910 63.981 63.100 -0.047 0.000 0.768 252 P CB 0.335 32.011 31.700 -0.039 0.000 0.746 253 M N 2.726 122.289 119.600 -0.061 0.000 2.583 253 M HA 0.387 4.868 4.480 0.002 0.000 0.217 253 M C 0.634 176.921 176.300 -0.023 0.000 1.655 253 M CA 0.125 55.386 55.300 -0.064 0.000 1.114 253 M CB 1.098 33.694 32.600 -0.007 0.000 1.384 253 M HN 0.112 nan 8.290 nan 0.000 0.562 261 D N 1.887 122.107 120.400 -0.301 0.000 2.428 261 D HA 0.479 5.120 4.640 0.002 0.000 0.221 261 D C 0.043 176.210 176.300 -0.222 0.000 1.123 261 D CA -0.002 53.885 54.000 -0.188 0.000 0.869 261 D CB 0.218 40.977 40.800 -0.070 0.000 1.032 261 D HN 0.410 nan 8.370 nan 0.000 0.506 262 Y N 2.669 122.919 120.300 -0.083 0.000 2.546 262 Y HA 0.150 4.701 4.550 0.002 0.000 0.287 262 Y C 1.064 176.817 175.900 -0.243 0.000 1.158 262 Y CA 0.059 58.027 58.100 -0.219 0.000 1.307 262 Y CB -0.096 38.034 38.460 -0.550 0.000 1.036 262 Y HN 0.372 nan 8.280 nan 0.000 0.532 263 R N -0.614 119.875 120.500 -0.018 0.000 3.251 263 R HA -0.248 4.093 4.340 0.002 0.000 0.249 263 R C -1.161 175.189 176.300 0.082 0.000 0.949 263 R CA 0.044 56.156 56.100 0.021 0.000 0.645 263 R CB -2.508 27.806 30.300 0.023 0.000 1.065 263 R HN 0.234 nan 8.270 nan 0.000 0.452 264 Y N 0.975 121.280 120.300 0.009 0.000 2.717 264 Y HA 0.085 4.636 4.550 0.002 0.000 0.330 264 Y C 0.934 176.915 175.900 0.136 0.000 1.217 264 Y CA 0.964 59.011 58.100 -0.088 0.000 1.506 264 Y CB 0.216 38.257 38.460 -0.697 0.000 1.268 264 Y HN 0.254 nan 8.280 nan 0.000 0.561 265 F N 2.220 122.262 119.950 0.154 0.000 2.693 265 F HA 0.722 5.250 4.527 0.001 0.000 0.309 265 F C -3.397 172.531 175.800 0.215 0.000 1.129 265 F CA -3.332 54.778 58.000 0.184 0.000 0.948 265 F CB 1.385 40.419 39.000 0.057 0.000 1.315 265 F HN 0.087 nan 8.300 nan 0.000 0.447 266 P HA 0.118 nan 4.420 nan 0.000 0.271 266 P C -1.015 176.025 177.300 -0.433 0.000 1.216 266 P CA 0.109 63.019 63.100 -0.317 0.000 0.771 266 P CB 0.886 32.486 31.700 -0.166 0.000 0.864 267 E N 5.796 125.758 120.200 -0.397 0.000 2.328 267 E HA 0.030 4.381 4.350 0.002 0.000 0.265 267 E C -1.665 174.819 176.600 -0.192 0.000 1.057 267 E CA -1.469 54.719 56.400 -0.354 0.000 0.916 267 E CB -0.063 29.491 29.700 -0.245 0.000 0.993 267 E HN 0.295 nan 8.360 nan 0.000 0.446 268 P HA -0.052 nan 4.420 nan 0.000 0.221 268 P C -0.044 177.229 177.300 -0.045 0.000 1.150 268 P CA 0.766 63.837 63.100 -0.048 0.000 0.800 268 P CB 0.346 32.049 31.700 0.005 0.000 0.787 269 D N -1.050 119.304 120.400 -0.076 0.000 2.355 269 D HA 0.077 4.718 4.640 0.002 0.000 0.218 269 D C 0.432 176.707 176.300 -0.042 0.000 1.004 269 D CA 0.609 54.574 54.000 -0.058 0.000 0.880 269 D CB 0.144 40.895 40.800 -0.083 0.000 0.911 269 D HN 0.238 nan 8.370 nan 0.000 0.528 270 L N 1.644 122.849 121.223 -0.031 0.000 2.442 270 L HA 0.324 4.665 4.340 0.002 0.000 0.261 270 L C -2.490 174.415 176.870 0.058 0.000 1.000 270 L CA -1.779 53.082 54.840 0.036 0.000 0.882 270 L CB 2.102 44.210 42.059 0.082 0.000 1.207 270 L HN -0.374 nan 8.230 nan 0.000 0.443 271 P HA 0.115 nan 4.420 nan 0.000 0.265 271 P C -2.284 175.055 177.300 0.064 0.000 1.193 271 P CA -0.634 62.492 63.100 0.044 0.000 0.765 271 P CB -0.124 31.600 31.700 0.040 0.000 0.823 272 P HA 0.013 nan 4.420 nan 0.000 0.269 272 P C -0.706 176.625 177.300 0.051 0.000 1.211 272 P CA 0.360 63.478 63.100 0.029 0.000 0.781 272 P CB 0.385 32.088 31.700 0.005 0.000 0.877 273 V N 1.443 121.391 119.914 0.056 0.000 2.588 273 V HA 0.545 4.666 4.120 0.002 0.000 0.304 273 V C 0.111 176.257 176.094 0.086 0.000 1.042 273 V CA -0.984 61.367 62.300 0.085 0.000 0.877 273 V CB 1.707 33.611 31.823 0.135 0.000 0.996 273 V HN 0.713 nan 8.190 nan 0.000 0.425 274 A N 5.924 128.796 122.820 0.086 0.000 2.477 274 A HA 0.631 4.952 4.320 0.002 0.000 0.246 274 A C -0.186 177.500 177.584 0.171 0.000 1.078 274 A CA 0.096 52.189 52.037 0.093 0.000 0.770 274 A CB -0.098 18.941 19.000 0.065 0.000 1.011 274 A HN 0.763 nan 8.150 nan 0.000 0.494 275 I N 4.398 125.066 120.570 0.162 0.000 2.503 275 I HA 0.223 4.394 4.170 0.002 0.000 0.277 275 I C -2.370 173.863 176.117 0.193 0.000 1.078 275 I CA -1.749 59.695 61.300 0.240 0.000 1.184 275 I CB 1.231 39.297 38.000 0.110 0.000 1.353 275 I HN 0.399 nan 8.210 nan 0.000 0.490 276 P HA 0.224 nan 4.420 nan 0.000 0.271 276 P C 0.423 177.824 177.300 0.167 0.000 1.218 276 P CA -0.466 62.730 63.100 0.159 0.000 0.780 276 P CB 0.851 32.631 31.700 0.132 0.000 0.901 277 R N 1.266 121.826 120.500 0.101 0.000 2.189 277 R HA -0.092 4.249 4.340 0.002 0.000 0.223 277 R C 1.123 177.483 176.300 0.099 0.000 1.092 277 R CA 1.300 57.447 56.100 0.080 0.000 0.989 277 R CB -0.937 29.391 30.300 0.047 0.000 0.876 277 R HN 0.504 nan 8.270 nan 0.000 0.457 278 D N -0.967 119.500 120.400 0.110 0.000 2.123 278 D HA -0.222 4.419 4.640 0.002 0.000 0.196 278 D C 1.357 177.771 176.300 0.190 0.000 0.992 278 D CA 0.880 54.945 54.000 0.109 0.000 0.833 278 D CB -0.316 40.530 40.800 0.075 0.000 0.954 278 D HN 0.232 nan 8.370 nan 0.000 0.455 279 W N 1.430 122.729 121.300 -0.001 0.000 2.379 279 W HA 0.003 4.664 4.660 0.002 0.000 0.307 279 W C 2.006 178.523 176.519 -0.003 0.000 1.200 279 W CA 0.654 57.999 57.345 -0.001 0.000 1.297 279 W CB -0.842 28.620 29.460 0.003 0.000 1.140 279 W HN -0.025 nan 8.180 nan 0.000 0.507 280 L N 0.312 121.606 121.223 0.119 0.000 2.013 280 L HA -0.260 4.081 4.340 0.002 0.000 0.212 280 L C 2.610 179.482 176.870 0.003 0.000 1.073 280 L CA 1.742 56.564 54.840 -0.030 0.000 0.753 280 L CB -0.913 41.132 42.059 -0.024 0.000 0.890 280 L HN -0.104 nan 8.230 nan 0.000 0.432 281 E N 0.166 120.393 120.200 0.045 0.000 2.077 281 E HA -0.221 4.130 4.350 0.002 0.000 0.193 281 E C 2.019 178.643 176.600 0.041 0.000 0.989 281 E CA 1.132 57.552 56.400 0.034 0.000 0.800 281 E CB -0.140 29.583 29.700 0.039 0.000 0.746 281 E HN 0.549 nan 8.360 nan 0.000 0.452 282 E N 0.279 120.529 120.200 0.084 0.000 2.070 282 E HA -0.173 4.178 4.350 0.002 0.000 0.197 282 E C 2.213 178.846 176.600 0.055 0.000 1.004 282 E CA 1.826 58.280 56.400 0.090 0.000 0.805 282 E CB -0.192 29.608 29.700 0.168 0.000 0.744 282 E HN 0.253 nan 8.360 nan 0.000 0.451 283 V N -0.512 119.422 119.914 0.032 0.000 3.041 283 V HA -0.017 4.104 4.120 0.002 0.000 0.260 283 V C 2.085 178.151 176.094 -0.045 0.000 1.105 283 V CA 1.440 63.722 62.300 -0.029 0.000 1.125 283 V CB -0.294 31.461 31.823 -0.112 0.000 0.730 283 V HN 0.060 nan 8.190 nan 0.000 0.479 284 R N 0.143 120.624 120.500 -0.031 0.000 2.193 284 R HA 0.127 4.468 4.340 0.002 0.000 0.213 284 R C 2.339 178.623 176.300 -0.026 0.000 1.055 284 R CA 0.895 56.976 56.100 -0.031 0.000 0.995 284 R CB -0.070 30.217 30.300 -0.021 0.000 0.893 284 R HN 0.477 nan 8.270 nan 0.000 0.459 285 R N -0.680 119.811 120.500 -0.017 0.000 2.280 285 R HA 0.060 4.401 4.340 0.002 0.000 0.195 285 R C 1.342 177.627 176.300 -0.025 0.000 0.935 285 R CA 0.899 56.988 56.100 -0.017 0.000 1.033 285 R CB 0.561 30.858 30.300 -0.005 0.000 0.964 285 R HN 0.178 nan 8.270 nan 0.000 0.489 286 S N -0.150 115.533 115.700 -0.030 0.000 2.597 286 S HA 0.199 4.671 4.470 0.002 0.000 0.224 286 S C 0.551 175.116 174.600 -0.058 0.000 0.955 286 S CA -0.400 57.777 58.200 -0.038 0.000 0.933 286 S CB 0.106 63.288 63.200 -0.030 0.000 0.788 286 S HN 0.083 nan 8.310 nan 0.000 0.488 287 L N 3.017 124.202 121.223 -0.064 0.000 2.433 287 L HA 0.344 4.685 4.340 0.002 0.000 0.275 287 L C -1.956 174.854 176.870 -0.099 0.000 1.128 287 L CA -1.654 53.135 54.840 -0.084 0.000 0.875 287 L CB 0.057 42.067 42.059 -0.083 0.000 1.171 287 L HN 0.142 nan 8.230 nan 0.000 0.463 288 P HA 0.011 nan 4.420 nan 0.000 0.272 288 P C -0.418 176.778 177.300 -0.172 0.000 1.254 288 P CA -0.559 62.467 63.100 -0.124 0.000 0.795 288 P CB 0.439 32.068 31.700 -0.118 0.000 1.022 289 E N 0.599 120.689 120.200 -0.184 0.000 2.351 289 E HA 0.068 4.419 4.350 0.002 0.000 0.266 289 E C -0.579 175.811 176.600 -0.350 0.000 1.031 289 E CA -0.522 55.730 56.400 -0.246 0.000 0.911 289 E CB 0.103 29.670 29.700 -0.222 0.000 0.986 289 E HN 0.133 nan 8.360 nan 0.000 0.446 290 L N 7.192 128.110 121.223 -0.509 0.000 2.467 290 L HA 0.090 4.432 4.340 0.002 0.000 0.270 290 L C -1.433 174.958 176.870 -0.799 0.000 1.205 290 L CA -1.795 52.565 54.840 -0.800 0.000 0.828 290 L CB 0.105 41.274 42.059 -1.484 0.000 1.101 290 L HN 0.572 nan 8.230 nan 0.000 0.479 291 P HA -0.209 nan 4.420 nan 0.000 0.215 291 P C 1.347 178.342 177.300 -0.508 0.000 1.163 291 P CA 1.831 64.573 63.100 -0.596 0.000 0.894 291 P CB -0.156 31.329 31.700 -0.358 0.000 0.791 292 W N 0.370 121.590 121.300 -0.134 0.000 2.338 292 W HA -0.095 4.566 4.660 0.002 0.000 0.304 292 W C 1.768 178.223 176.519 -0.106 0.000 1.212 292 W CA 0.996 58.310 57.345 -0.051 0.000 1.264 292 W CB -1.943 27.531 29.460 0.024 0.000 1.142 292 W HN 0.164 nan 8.180 nan 0.000 0.512 293 E N 1.042 121.171 120.200 -0.117 0.000 2.051 293 E HA -0.221 4.130 4.350 0.002 0.000 0.192 293 E C 2.031 178.479 176.600 -0.253 0.000 0.991 293 E CA 1.711 58.022 56.400 -0.148 0.000 0.799 293 E CB -0.339 29.217 29.700 -0.240 0.000 0.748 293 E HN 0.072 nan 8.360 nan 0.000 0.449 294 K N 1.434 121.599 120.400 -0.392 0.000 2.020 294 K HA -0.252 4.069 4.320 0.002 0.000 0.212 294 K C 2.043 178.219 176.600 -0.706 0.000 1.050 294 K CA 2.079 58.014 56.287 -0.587 0.000 0.929 294 K CB -0.060 32.100 32.500 -0.567 0.000 0.714 294 K HN 0.248 nan 8.250 nan 0.000 0.443 295 E N -0.677 119.294 120.200 -0.381 0.000 2.107 295 E HA -0.100 4.251 4.350 0.002 0.000 0.191 295 E C 1.877 178.463 176.600 -0.023 0.000 0.982 295 E CA 0.972 57.300 56.400 -0.119 0.000 0.809 295 E CB -0.318 29.391 29.700 0.016 0.000 0.756 295 E HN 0.286 nan 8.360 nan 0.000 0.459 296 A N 2.008 124.806 122.820 -0.036 0.000 1.933 296 A HA -0.173 4.148 4.320 0.002 0.000 0.218 296 A C 2.346 179.922 177.584 -0.014 0.000 1.175 296 A CA 1.542 53.584 52.037 0.009 0.000 0.628 296 A CB -0.647 18.369 19.000 0.025 0.000 0.814 296 A HN 0.223 nan 8.150 nan 0.000 0.444 297 R N -1.683 118.755 120.500 -0.102 0.000 2.115 297 R HA -0.138 4.203 4.340 0.002 0.000 0.230 297 R C 1.673 177.991 176.300 0.030 0.000 1.111 297 R CA 1.472 57.519 56.100 -0.089 0.000 0.976 297 R CB -0.393 29.789 30.300 -0.197 0.000 0.870 297 R HN 0.546 nan 8.270 nan 0.000 0.445 298 Y N 0.750 121.046 120.300 -0.007 0.000 2.242 298 Y HA 0.016 4.568 4.550 0.002 0.000 0.291 298 Y C 1.251 177.160 175.900 0.015 0.000 1.137 298 Y CA 0.634 58.735 58.100 0.002 0.000 1.181 298 Y CB -0.467 37.992 38.460 -0.003 0.000 0.989 298 Y HN -0.087 nan 8.280 nan 0.000 0.527 299 R N -0.602 120.006 120.500 0.180 0.000 2.707 299 R HA 0.309 4.650 4.340 0.002 0.000 0.270 299 R C 1.340 177.690 176.300 0.084 0.000 1.083 299 R CA 0.656 56.822 56.100 0.111 0.000 1.182 299 R CB 0.115 30.468 30.300 0.089 0.000 1.084 299 R HN 0.238 nan 8.270 nan 0.000 0.528 300 A N 0.269 123.128 122.820 0.064 0.000 4.029 300 A HA -0.173 4.148 4.320 0.002 0.000 0.268 300 A C 1.055 178.671 177.584 0.053 0.000 0.943 300 A CA 1.221 53.288 52.037 0.050 0.000 1.137 300 A CB -1.234 17.791 19.000 0.041 0.000 1.074 300 A HN 0.508 nan 8.150 nan 0.000 0.854 301 L N -1.393 119.874 121.223 0.073 0.000 2.567 301 L HA 0.358 4.700 4.340 0.002 0.000 0.225 301 L C 1.758 178.663 176.870 0.058 0.000 1.119 301 L CA 2.175 57.059 54.840 0.073 0.000 0.871 301 L CB -0.839 41.287 42.059 0.112 0.000 1.036 301 L HN 1.632 nan 8.230 nan 0.000 0.459 302 G N 0.829 109.663 108.800 0.056 0.000 2.141 302 G HA2 -0.212 3.749 3.960 0.002 0.000 0.195 302 G HA3 -0.212 3.749 3.960 0.002 0.000 0.195 302 G C 0.100 175.026 174.900 0.042 0.000 1.012 302 G CA -0.232 44.895 45.100 0.045 0.000 0.696 302 G HN 0.265 nan 8.290 nan 0.000 0.508 303 I N 1.094 121.693 120.570 0.049 0.000 2.404 303 I HA 0.321 4.492 4.170 0.002 0.000 0.293 303 I C 0.573 176.717 176.117 0.045 0.000 0.992 303 I CA -1.194 60.127 61.300 0.035 0.000 1.149 303 I CB 1.337 39.343 38.000 0.010 0.000 1.315 303 I HN -0.139 nan 8.210 nan 0.000 0.446 304 K N 4.896 125.316 120.400 0.034 0.000 2.527 304 K HA -0.094 4.227 4.320 0.002 0.000 0.278 304 K C 1.022 177.652 176.600 0.051 0.000 0.981 304 K CA 0.330 56.639 56.287 0.037 0.000 1.009 304 K CB 0.709 33.224 32.500 0.025 0.000 0.895 304 K HN 0.672 nan 8.250 nan 0.000 0.493 305 E N 3.221 123.455 120.200 0.055 0.000 2.033 305 E HA -0.264 4.087 4.350 0.002 0.000 0.199 305 E C 1.193 177.840 176.600 0.078 0.000 1.011 305 E CA 1.798 58.241 56.400 0.071 0.000 0.815 305 E CB 0.165 29.902 29.700 0.061 0.000 0.755 305 E HN 0.442 nan 8.360 nan 0.000 0.451 306 K N 0.108 120.542 120.400 0.057 0.000 2.063 306 K HA -0.159 4.162 4.320 0.002 0.000 0.208 306 K C 1.927 178.561 176.600 0.057 0.000 1.048 306 K CA 1.540 57.859 56.287 0.055 0.000 0.928 306 K CB -0.073 32.446 32.500 0.033 0.000 0.713 306 K HN 0.206 nan 8.250 nan 0.000 0.442 307 D N 0.559 120.983 120.400 0.040 0.000 2.144 307 D HA -0.113 4.528 4.640 0.002 0.000 0.200 307 D C 1.815 178.137 176.300 0.038 0.000 0.978 307 D CA 1.182 55.196 54.000 0.023 0.000 0.833 307 D CB -0.112 40.688 40.800 -0.000 0.000 0.961 307 D HN 0.209 nan 8.370 nan 0.000 0.470 308 A N 0.787 123.650 122.820 0.073 0.000 1.898 308 A HA -0.167 4.154 4.320 0.002 0.000 0.216 308 A C 2.128 179.833 177.584 0.201 0.000 1.181 308 A CA 1.530 53.650 52.037 0.138 0.000 0.620 308 A CB -0.486 18.622 19.000 0.179 0.000 0.819 308 A HN 0.093 nan 8.150 nan 0.000 0.442 309 E N -0.261 120.061 120.200 0.203 0.000 2.160 309 E HA -0.124 4.227 4.350 0.002 0.000 0.195 309 E C 1.770 178.575 176.600 0.341 0.000 0.991 309 E CA 1.394 57.981 56.400 0.312 0.000 0.810 309 E CB -0.219 29.608 29.700 0.211 0.000 0.742 309 E HN 0.314 nan 8.360 nan 0.000 0.466 310 V N 0.887 120.916 119.914 0.192 0.000 2.273 310 V HA -0.174 3.947 4.120 0.002 0.000 0.242 310 V C 2.260 178.439 176.094 0.141 0.000 1.035 310 V CA 1.691 64.081 62.300 0.150 0.000 1.013 310 V CB -0.625 31.243 31.823 0.075 0.000 0.652 310 V HN 0.483 nan 8.190 nan 0.000 0.452 311 L N -0.648 120.631 121.223 0.093 0.000 2.478 311 L HA 0.204 4.545 4.340 0.002 0.000 0.223 311 L C 2.144 179.106 176.870 0.154 0.000 1.140 311 L CA 1.518 56.402 54.840 0.074 0.000 0.842 311 L CB -0.812 41.229 42.059 -0.030 0.000 0.953 311 L HN 0.231 nan 8.230 nan 0.000 0.452 312 A N -0.101 122.818 122.820 0.164 0.000 1.975 312 A HA -0.031 4.290 4.320 0.002 0.000 0.215 312 A C 1.485 178.894 177.584 -0.292 0.000 1.170 312 A CA 0.774 52.794 52.037 -0.028 0.000 0.656 312 A CB -0.550 18.340 19.000 -0.185 0.000 0.821 312 A HN 0.572 nan 8.150 nan 0.000 0.449 313 Y N 0.519 120.871 120.300 0.086 0.000 2.555 313 Y HA 0.172 4.723 4.550 0.002 0.000 0.259 313 Y C 0.570 176.499 175.900 0.048 0.000 1.179 313 Y CA 0.409 58.541 58.100 0.054 0.000 1.230 313 Y CB 0.426 38.919 38.460 0.054 0.000 1.146 313 Y HN 0.250 nan 8.280 nan 0.000 0.526 314 T N -2.992 111.645 114.554 0.138 0.000 2.963 314 T HA 0.284 4.635 4.350 0.002 0.000 0.343 314 T C -2.361 172.378 174.700 0.065 0.000 1.146 314 T CA -2.562 59.595 62.100 0.096 0.000 1.016 314 T CB 1.682 70.598 68.868 0.080 0.000 1.046 314 T HN -0.186 nan 8.240 nan 0.000 0.496 315 P HA -0.228 nan 4.420 nan 0.000 0.216 315 P C 2.018 179.346 177.300 0.047 0.000 1.157 315 P CA 1.605 64.724 63.100 0.032 0.000 0.880 315 P CB 0.014 31.727 31.700 0.023 0.000 0.791 316 S N -0.739 114.989 115.700 0.047 0.000 2.370 316 S HA -0.152 4.319 4.470 0.002 0.000 0.226 316 S C 1.981 176.628 174.600 0.078 0.000 1.033 316 S CA 1.254 59.487 58.200 0.054 0.000 1.011 316 S CB -1.691 61.528 63.200 0.032 0.000 0.852 316 S HN 0.080 nan 8.310 nan 0.000 0.457 317 L N 1.297 122.557 121.223 0.062 0.000 2.109 317 L HA 0.021 4.362 4.340 0.002 0.000 0.207 317 L C 3.220 180.164 176.870 0.124 0.000 1.086 317 L CA 1.044 55.923 54.840 0.066 0.000 0.760 317 L CB -0.955 41.121 42.059 0.029 0.000 0.910 317 L HN 0.460 nan 8.230 nan 0.000 0.437 318 A N 0.576 123.468 122.820 0.121 0.000 1.877 318 A HA -0.221 4.100 4.320 0.002 0.000 0.216 318 A C 2.362 180.039 177.584 0.155 0.000 1.186 318 A CA 1.568 53.707 52.037 0.171 0.000 0.620 318 A CB -0.517 18.566 19.000 0.138 0.000 0.822 318 A HN 0.328 nan 8.150 nan 0.000 0.443 319 R N -2.098 118.472 120.500 0.117 0.000 2.127 319 R HA -0.137 4.204 4.340 0.002 0.000 0.238 319 R C 1.954 178.321 176.300 0.111 0.000 1.134 319 R CA 1.586 57.740 56.100 0.090 0.000 0.975 319 R CB -0.474 29.870 30.300 0.073 0.000 0.865 319 R HN 0.607 nan 8.270 nan 0.000 0.447 320 F N 1.113 121.072 119.950 0.016 0.000 2.098 320 F HA -0.098 4.430 4.527 0.002 0.000 0.294 320 F C 2.127 177.932 175.800 0.008 0.000 1.107 320 F CA 1.223 59.228 58.000 0.009 0.000 1.234 320 F CB -0.153 38.850 39.000 0.005 0.000 1.002 320 F HN -0.108 nan 8.300 nan 0.000 0.472 321 L N 0.103 121.458 121.223 0.221 0.000 2.012 321 L HA -0.275 4.066 4.340 0.002 0.000 0.210 321 L C 1.939 178.833 176.870 0.040 0.000 1.073 321 L CA 1.787 56.689 54.840 0.103 0.000 0.748 321 L CB -0.747 41.329 42.059 0.028 0.000 0.891 321 L HN 0.150 nan 8.230 nan 0.000 0.431 322 D N -0.569 119.876 120.400 0.075 0.000 2.265 322 D HA -0.213 4.428 4.640 0.002 0.000 0.208 322 D C 2.163 178.451 176.300 -0.019 0.000 0.977 322 D CA 1.069 55.101 54.000 0.055 0.000 0.871 322 D CB -0.024 40.806 40.800 0.051 0.000 0.925 322 D HN 0.530 nan 8.370 nan 0.000 0.485 323 Q N -0.490 119.258 119.800 -0.086 0.000 2.339 323 Q HA 0.196 4.537 4.340 0.002 0.000 0.205 323 Q C 1.939 177.848 176.000 -0.153 0.000 0.925 323 Q CA 0.742 56.463 55.803 -0.137 0.000 0.898 323 Q CB 0.321 28.931 28.738 -0.212 0.000 1.013 323 Q HN 0.195 nan 8.270 nan 0.000 0.504 324 A N 0.553 123.272 122.820 -0.168 0.000 2.030 324 A HA 0.049 4.370 4.320 0.002 0.000 0.215 324 A C 1.975 179.527 177.584 -0.054 0.000 1.164 324 A CA 0.232 52.190 52.037 -0.132 0.000 0.697 324 A CB -0.241 18.679 19.000 -0.133 0.000 0.827 324 A HN 0.193 nan 8.150 nan 0.000 0.457 325 L N 0.417 121.624 121.223 -0.026 0.000 2.017 325 L HA -0.109 4.233 4.340 0.002 0.000 0.208 325 L C -0.138 176.730 176.870 -0.004 0.000 1.073 325 L CA 1.673 56.514 54.840 0.001 0.000 0.745 325 L CB -1.340 40.739 42.059 0.033 0.000 0.894 325 L HN 0.305 nan 8.230 nan 0.000 0.432 326 P HA -0.140 nan 4.420 nan 0.000 0.216 326 P C 0.648 177.936 177.300 -0.020 0.000 1.150 326 P CA 1.172 64.263 63.100 -0.015 0.000 0.837 326 P CB -0.040 31.646 31.700 -0.023 0.000 0.786 327 L N -0.709 120.497 121.223 -0.030 0.000 2.467 327 L HA 0.235 4.576 4.340 0.002 0.000 0.270 327 L C 1.937 178.796 176.870 -0.019 0.000 1.205 327 L CA 0.191 55.014 54.840 -0.028 0.000 0.828 327 L CB -0.209 41.827 42.059 -0.039 0.000 1.101 327 L HN -0.046 nan 8.230 nan 0.000 0.479 328 G N 1.337 110.128 108.800 -0.015 0.000 3.233 328 G HA2 0.187 4.148 3.960 0.002 0.000 0.227 328 G HA3 0.187 4.148 3.960 0.002 0.000 0.227 328 G C 1.100 175.994 174.900 -0.010 0.000 1.175 328 G CA -0.261 44.833 45.100 -0.009 0.000 0.781 328 G HN 0.419 nan 8.290 nan 0.000 0.542 329 L N 0.656 121.870 121.223 -0.015 0.000 2.083 329 L HA 0.260 4.601 4.340 0.002 0.000 0.209 329 L C 1.544 178.407 176.870 -0.012 0.000 1.083 329 L CA 1.350 56.179 54.840 -0.017 0.000 0.752 329 L CB -0.774 41.270 42.059 -0.026 0.000 0.899 329 L HN 0.256 nan 8.230 nan 0.000 0.433 330 A N -2.041 120.777 122.820 -0.003 0.000 2.594 330 A HA 0.610 4.932 4.320 0.002 0.000 0.291 330 A C -0.462 177.138 177.584 0.026 0.000 1.105 330 A CA -0.356 51.688 52.037 0.010 0.000 0.694 330 A CB 0.935 19.939 19.000 0.006 0.000 1.291 330 A HN -0.109 nan 8.150 nan 0.000 0.410 331 S N 0.838 116.564 115.700 0.042 0.000 2.533 331 S HA 0.292 4.764 4.470 0.002 0.000 0.282 331 S C -1.443 173.188 174.600 0.051 0.000 1.304 331 S CA -0.700 57.528 58.200 0.047 0.000 1.063 331 S CB 0.355 63.591 63.200 0.061 0.000 0.881 331 S HN 0.356 nan 8.310 nan 0.000 0.493 332 P HA -0.173 nan 4.420 nan 0.000 0.217 332 P C 1.499 178.814 177.300 0.025 0.000 1.151 332 P CA 1.138 64.252 63.100 0.024 0.000 0.849 332 P CB 0.109 31.824 31.700 0.025 0.000 0.787 333 Q N -0.191 119.635 119.800 0.043 0.000 2.046 333 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 333 Q C 2.105 178.162 176.000 0.095 0.000 0.975 333 Q CA 2.060 57.894 55.803 0.052 0.000 0.836 333 Q CB -1.362 27.410 28.738 0.057 0.000 0.896 333 Q HN 0.114 nan 8.270 nan 0.000 0.428 334 A N 0.369 123.272 122.820 0.138 0.000 1.883 334 A HA -0.174 4.147 4.320 0.002 0.000 0.217 334 A C 2.177 179.928 177.584 0.278 0.000 1.186 334 A CA 1.557 53.742 52.037 0.247 0.000 0.624 334 A CB -0.945 18.197 19.000 0.237 0.000 0.822 334 A HN 0.464 nan 8.150 nan 0.000 0.444 335 L N -0.842 120.475 121.223 0.156 0.000 1.990 335 L HA -0.282 4.059 4.340 0.002 0.000 0.213 335 L C 3.173 180.123 176.870 0.133 0.000 1.072 335 L CA 1.336 56.258 54.840 0.137 0.000 0.755 335 L CB -0.684 41.422 42.059 0.077 0.000 0.889 335 L HN 0.480 nan 8.230 nan 0.000 0.432 336 A N 0.326 123.184 122.820 0.064 0.000 1.892 336 A HA -0.267 4.054 4.320 0.002 0.000 0.218 336 A C 2.017 179.617 177.584 0.028 0.000 1.188 336 A CA 2.230 54.273 52.037 0.010 0.000 0.631 336 A CB -0.728 18.251 19.000 -0.034 0.000 0.822 336 A HN 0.492 nan 8.150 nan 0.000 0.447 337 N N -0.708 118.024 118.700 0.052 0.000 2.007 337 N HA -0.226 4.515 4.740 0.002 0.000 0.197 337 N C 1.457 176.912 175.510 -0.092 0.000 1.050 337 N CA 1.880 54.905 53.050 -0.041 0.000 0.856 337 N CB -0.822 37.626 38.487 -0.065 0.000 1.050 337 N HN 0.751 nan 8.380 nan 0.000 0.423 338 W N 1.565 122.824 121.300 -0.067 0.000 2.392 338 W HA 0.111 4.772 4.660 0.002 0.000 0.279 338 W C 2.347 178.815 176.519 -0.085 0.000 1.225 338 W CA 0.091 57.381 57.345 -0.091 0.000 1.233 338 W CB -0.610 28.795 29.460 -0.092 0.000 1.122 338 W HN 0.070 nan 8.180 nan 0.000 0.561 339 L N -0.390 120.909 121.223 0.127 0.000 2.007 339 L HA -0.154 4.187 4.340 0.002 0.000 0.205 339 L C 2.155 179.001 176.870 -0.040 0.000 1.073 339 L CA 1.391 56.238 54.840 0.012 0.000 0.744 339 L CB -0.736 41.327 42.059 0.007 0.000 0.898 339 L HN -0.040 nan 8.230 nan 0.000 0.435 340 L N -0.677 120.523 121.223 -0.039 0.000 2.265 340 L HA -0.178 4.163 4.340 0.002 0.000 0.215 340 L C 2.122 178.947 176.870 -0.075 0.000 1.117 340 L CA 0.941 55.749 54.840 -0.054 0.000 0.782 340 L CB -0.548 41.483 42.059 -0.047 0.000 0.914 340 L HN 0.351 nan 8.230 nan 0.000 0.441 341 A N -0.118 122.643 122.820 -0.099 0.000 2.213 341 A HA 0.016 4.337 4.320 0.002 0.000 0.220 341 A C 1.628 179.140 177.584 -0.121 0.000 2.232 341 A CA 0.481 52.439 52.037 -0.132 0.000 1.017 341 A CB -0.649 18.231 19.000 -0.199 0.000 1.372 341 A HN 0.206 nan 8.150 nan 0.000 0.614 342 D N 0.044 120.355 120.400 -0.148 0.000 2.123 342 D HA -0.106 4.535 4.640 0.002 0.000 0.196 342 D C 1.799 178.086 176.300 -0.021 0.000 0.992 342 D CA 1.679 55.625 54.000 -0.090 0.000 0.833 342 D CB -0.064 40.693 40.800 -0.071 0.000 0.954 342 D HN 0.147 nan 8.370 nan 0.000 0.455 343 V N 0.789 120.698 119.914 -0.009 0.000 2.323 343 V HA -0.170 3.951 4.120 0.002 0.000 0.244 343 V C 2.373 178.435 176.094 -0.053 0.000 1.041 343 V CA 1.624 63.904 62.300 -0.033 0.000 1.025 343 V CB -0.806 30.969 31.823 -0.079 0.000 0.656 343 V HN 0.247 nan 8.190 nan 0.000 0.451 344 A N 0.876 123.660 122.820 -0.060 0.000 1.859 344 A HA -0.183 4.138 4.320 0.002 0.000 0.217 344 A C 2.457 180.037 177.584 -0.007 0.000 1.198 344 A CA 2.299 54.310 52.037 -0.043 0.000 0.629 344 A CB -1.549 17.421 19.000 -0.051 0.000 0.830 344 A HN 0.536 nan 8.150 nan 0.000 0.446 345 G N -0.645 108.137 108.800 -0.031 0.000 2.469 345 G HA2 -0.219 3.742 3.960 0.002 0.000 0.220 345 G HA3 -0.219 3.742 3.960 0.002 0.000 0.220 345 G C 1.454 176.372 174.900 0.031 0.000 1.136 345 G CA 1.084 46.175 45.100 -0.016 0.000 0.759 345 G HN 0.369 nan 8.290 nan 0.000 0.562 346 L N 0.120 121.348 121.223 0.008 0.000 2.056 346 L HA 0.103 4.444 4.340 0.002 0.000 0.207 346 L C 2.890 179.770 176.870 0.017 0.000 1.078 346 L CA 1.321 56.168 54.840 0.011 0.000 0.749 346 L CB -0.701 41.359 42.059 0.002 0.000 0.901 346 L HN 0.260 nan 8.230 nan 0.000 0.433 347 L N -1.397 119.834 121.223 0.012 0.000 2.027 347 L HA -0.237 4.104 4.340 0.002 0.000 0.206 347 L C 2.649 179.533 176.870 0.023 0.000 1.074 347 L CA 1.071 55.913 54.840 0.003 0.000 0.745 347 L CB -0.932 41.118 42.059 -0.015 0.000 0.898 347 L HN 0.359 nan 8.230 nan 0.000 0.433 348 H N 0.563 119.611 119.070 -0.037 0.000 2.422 348 H HA -0.233 4.324 4.556 0.002 0.000 0.298 348 H C 2.082 177.395 175.328 -0.026 0.000 1.098 348 H CA 2.002 58.031 56.048 -0.031 0.000 1.315 348 H CB 0.302 30.045 29.762 -0.032 0.000 1.382 348 H HN 0.476 nan 8.280 nan 0.000 0.523 349 E N 0.775 121.027 120.200 0.086 0.000 2.107 349 E HA -0.133 4.219 4.350 0.002 0.000 0.191 349 E C 1.963 178.552 176.600 -0.018 0.000 0.982 349 E CA 0.808 57.234 56.400 0.043 0.000 0.809 349 E CB 0.051 29.778 29.700 0.044 0.000 0.756 349 E HN 0.602 nan 8.360 nan 0.000 0.459 350 R N -0.579 119.907 120.500 -0.024 0.000 2.427 350 R HA 0.250 4.591 4.340 0.002 0.000 0.262 350 R C 0.667 176.934 176.300 -0.054 0.000 0.943 350 R CA 0.436 56.516 56.100 -0.033 0.000 1.081 350 R CB 0.148 30.437 30.300 -0.018 0.000 1.166 350 R HN 0.095 nan 8.270 nan 0.000 0.534 351 G N 1.955 110.701 108.800 -0.090 0.000 2.370 351 G HA2 -0.246 3.716 3.960 0.002 0.000 0.293 351 G HA3 -0.246 3.716 3.960 0.002 0.000 0.293 351 G C -0.497 174.360 174.900 -0.072 0.000 0.992 351 G CA 0.364 45.398 45.100 -0.111 0.000 1.247 351 G HN 0.310 nan 8.290 nan 0.000 0.505 352 L N -0.425 120.764 121.223 -0.057 0.000 2.422 352 L HA 0.578 4.919 4.340 0.002 0.000 0.264 352 L C 0.962 177.810 176.870 -0.037 0.000 0.984 352 L CA -1.342 53.473 54.840 -0.041 0.000 0.819 352 L CB 1.798 43.839 42.059 -0.029 0.000 1.330 352 L HN 0.263 nan 8.230 nan 0.000 0.410 353 R N 0.916 121.396 120.500 -0.033 0.000 2.822 353 R HA 0.143 4.484 4.340 0.002 0.000 0.277 353 R C 0.972 177.255 176.300 -0.028 0.000 1.102 353 R CA -0.583 55.500 56.100 -0.028 0.000 1.207 353 R CB 0.520 30.806 30.300 -0.023 0.000 1.139 353 R HN 0.511 nan 8.270 nan 0.000 0.557 354 L N 1.222 122.427 121.223 -0.031 0.000 2.093 354 L HA -0.037 4.304 4.340 0.002 0.000 0.208 354 L C 0.462 177.337 176.870 0.008 0.000 1.085 354 L CA 1.770 56.582 54.840 -0.046 0.000 0.755 354 L CB -0.481 41.536 42.059 -0.070 0.000 0.904 354 L HN 0.621 nan 8.230 nan 0.000 0.435 355 E N 0.133 120.346 120.200 0.021 0.000 2.435 355 E HA -0.094 4.258 4.350 0.002 0.000 0.254 355 E C 0.487 177.099 176.600 0.021 0.000 1.289 355 E CA 0.412 56.832 56.400 0.034 0.000 0.983 355 E CB 0.240 29.955 29.700 0.025 0.000 1.010 355 E HN 0.326 nan 8.360 nan 0.000 0.509 356 E N -2.035 118.178 120.200 0.022 0.000 2.670 356 E HA -0.276 4.075 4.350 0.002 0.000 0.257 356 E C -0.378 176.230 176.600 0.014 0.000 1.186 356 E CA 1.452 57.861 56.400 0.015 0.000 0.734 356 E CB -2.341 27.362 29.700 0.005 0.000 1.325 356 E HN 0.310 nan 8.360 nan 0.000 0.426 357 T N -0.659 113.910 114.554 0.023 0.000 2.920 357 T HA 0.588 4.940 4.350 0.002 0.000 0.292 357 T C 1.043 175.762 174.700 0.033 0.000 1.093 357 T CA -0.269 61.843 62.100 0.022 0.000 0.944 357 T CB 0.747 69.625 68.868 0.017 0.000 1.605 357 T HN 0.250 nan 8.240 nan 0.000 0.590 358 R N -0.370 120.151 120.500 0.035 0.000 2.509 358 R HA 0.344 4.685 4.340 0.002 0.000 0.297 358 R C 0.238 176.569 176.300 0.052 0.000 0.951 358 R CA -0.136 55.986 56.100 0.036 0.000 1.103 358 R CB 0.032 30.347 30.300 0.023 0.000 1.283 358 R HN 0.473 nan 8.270 nan 0.000 0.534 359 L N 0.004 121.272 121.223 0.076 0.000 2.334 359 L HA 0.611 4.952 4.340 0.002 0.000 0.277 359 L C -0.083 176.895 176.870 0.181 0.000 1.075 359 L CA -0.698 54.210 54.840 0.114 0.000 0.804 359 L CB 1.638 43.767 42.059 0.117 0.000 1.174 359 L HN -0.075 nan 8.230 nan 0.000 0.438 360 S N 1.252 117.035 115.700 0.137 0.000 2.537 360 S HA 0.596 5.067 4.470 0.002 0.000 0.301 360 S C -2.021 172.580 174.600 0.001 0.000 1.092 360 S CA -1.387 56.850 58.200 0.063 0.000 1.048 360 S CB 1.665 64.863 63.200 -0.003 0.000 1.053 360 S HN 0.598 nan 8.310 nan 0.000 0.501 361 P HA -0.199 nan 4.420 nan 0.000 0.217 361 P C 1.407 178.584 177.300 -0.206 0.000 1.151 361 P CA 1.453 64.155 63.100 -0.663 0.000 0.849 361 P CB 0.099 31.337 31.700 -0.770 0.000 0.787 362 E N -0.516 119.601 120.200 -0.139 0.000 2.023 362 E HA -0.188 4.163 4.350 0.002 0.000 0.196 362 E C 2.244 178.826 176.600 -0.030 0.000 1.003 362 E CA 1.673 58.030 56.400 -0.072 0.000 0.809 362 E CB -1.077 28.589 29.700 -0.058 0.000 0.755 362 E HN 0.133 nan 8.360 nan 0.000 0.449 363 G N 1.638 110.436 108.800 -0.004 0.000 2.529 363 G HA2 -0.321 3.640 3.960 0.002 0.000 0.219 363 G HA3 -0.321 3.640 3.960 0.002 0.000 0.219 363 G C 1.520 176.432 174.900 0.020 0.000 1.177 363 G CA 1.192 46.301 45.100 0.014 0.000 0.773 363 G HN 0.336 nan 8.290 nan 0.000 0.573 364 L N 1.550 122.820 121.223 0.079 0.000 1.989 364 L HA 0.054 4.395 4.340 0.002 0.000 0.211 364 L C 3.136 180.006 176.870 -0.000 0.000 1.071 364 L CA 2.476 57.363 54.840 0.079 0.000 0.749 364 L CB -1.067 41.143 42.059 0.252 0.000 0.890 364 L HN 0.278 nan 8.230 nan 0.000 0.431 365 A N -0.368 122.459 122.820 0.012 0.000 1.892 365 A HA -0.284 4.037 4.320 0.002 0.000 0.218 365 A C 2.389 179.940 177.584 -0.055 0.000 1.188 365 A CA 2.149 54.171 52.037 -0.024 0.000 0.631 365 A CB -0.650 18.335 19.000 -0.024 0.000 0.822 365 A HN 0.558 nan 8.150 nan 0.000 0.447 366 R N -0.943 119.529 120.500 -0.047 0.000 2.094 366 R HA -0.160 4.182 4.340 0.002 0.000 0.239 366 R C 2.265 178.517 176.300 -0.081 0.000 1.137 366 R CA 1.711 57.780 56.100 -0.052 0.000 0.943 366 R CB -0.723 29.554 30.300 -0.038 0.000 0.850 366 R HN 0.585 nan 8.270 nan 0.000 0.433 367 L N 0.703 121.861 121.223 -0.107 0.000 1.990 367 L HA -0.235 4.106 4.340 0.002 0.000 0.213 367 L C 2.292 178.999 176.870 -0.272 0.000 1.072 367 L CA 1.476 56.212 54.840 -0.174 0.000 0.755 367 L CB -0.259 41.681 42.059 -0.198 0.000 0.889 367 L HN 0.077 nan 8.230 nan 0.000 0.432 368 V N -0.041 119.671 119.914 -0.338 0.000 2.392 368 V HA -0.251 3.870 4.120 0.002 0.000 0.249 368 V C 2.616 178.619 176.094 -0.152 0.000 1.059 368 V CA 1.850 63.893 62.300 -0.428 0.000 1.051 368 V CB -1.463 30.157 31.823 -0.339 0.000 0.658 368 V HN 0.676 nan 8.190 nan 0.000 0.455 369 G N 0.018 108.762 108.800 -0.093 0.000 2.440 369 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 369 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 369 G C 1.547 176.430 174.900 -0.029 0.000 1.154 369 G CA 0.962 46.038 45.100 -0.040 0.000 0.767 369 G HN 0.492 nan 8.290 nan 0.000 0.552 370 L N -0.797 120.402 121.223 -0.040 0.000 2.191 370 L HA 0.014 4.356 4.340 0.002 0.000 0.212 370 L C 2.510 179.389 176.870 0.015 0.000 1.103 370 L CA 0.739 55.567 54.840 -0.021 0.000 0.769 370 L CB -0.358 41.685 42.059 -0.027 0.000 0.908 370 L HN 0.262 nan 8.230 nan 0.000 0.438 371 F N 0.823 120.689 119.950 -0.140 0.000 2.293 371 F HA -0.081 4.447 4.527 0.002 0.000 0.297 371 F C 2.298 178.093 175.800 -0.009 0.000 1.089 371 F CA 1.044 58.995 58.000 -0.082 0.000 1.377 371 F CB -0.003 38.897 39.000 -0.166 0.000 1.051 371 F HN 0.041 nan 8.300 nan 0.000 0.511 372 E N 0.684 120.845 120.200 -0.064 0.000 2.015 372 E HA -0.148 4.203 4.350 0.002 0.000 0.191 372 E C 0.472 176.985 176.600 -0.145 0.000 0.991 372 E CA 0.835 57.169 56.400 -0.110 0.000 0.802 372 E CB -0.252 29.445 29.700 -0.005 0.000 0.759 372 E HN 0.356 nan 8.360 nan 0.000 0.447 373 R N 1.124 121.570 120.500 -0.091 0.000 2.316 373 R HA 0.259 4.600 4.340 0.002 0.000 0.314 373 R C 0.461 176.698 176.300 -0.106 0.000 1.069 373 R CA 0.027 56.077 56.100 -0.083 0.000 0.959 373 R CB 0.377 30.648 30.300 -0.049 0.000 0.987 373 R HN 0.002 nan 8.270 nan 0.000 0.446 374 G N 2.598 111.328 108.800 -0.118 0.000 2.734 374 G HA2 -0.066 3.895 3.960 0.002 0.000 0.287 374 G HA3 -0.066 3.895 3.960 0.002 0.000 0.287 374 G C 0.203 175.070 174.900 -0.055 0.000 0.728 374 G CA -0.217 44.814 45.100 -0.114 0.000 1.999 374 G HN 0.651 nan 8.290 nan 0.000 0.535 375 E N 0.391 120.570 120.200 -0.035 0.000 2.490 375 E HA 0.129 4.480 4.350 0.002 0.000 0.209 375 E C 0.024 176.632 176.600 0.013 0.000 0.971 375 E CA 0.274 56.667 56.400 -0.011 0.000 0.988 375 E CB 1.436 31.129 29.700 -0.013 0.000 1.029 375 E HN 0.291 nan 8.360 nan 0.000 0.496 376 V N 1.590 121.526 119.914 0.037 0.000 2.711 376 V HA 0.149 4.270 4.120 0.002 0.000 0.304 376 V C 0.109 176.305 176.094 0.171 0.000 1.097 376 V CA -0.895 61.458 62.300 0.088 0.000 0.906 376 V CB 1.895 33.771 31.823 0.087 0.000 1.015 376 V HN 0.151 nan 8.190 nan 0.000 0.427 377 T N 0.764 115.418 114.554 0.167 0.000 2.813 377 T HA 0.184 4.535 4.350 0.002 0.000 0.297 377 T C 1.591 176.530 174.700 0.397 0.000 1.036 377 T CA 0.284 62.527 62.100 0.239 0.000 1.044 377 T CB 1.208 70.167 68.868 0.151 0.000 0.993 377 T HN 1.002 nan 8.240 nan 0.000 0.535 378 S N 1.101 117.127 115.700 0.544 0.000 2.365 378 S HA -0.275 4.196 4.470 0.002 0.000 0.225 378 S C 2.051 176.789 174.600 0.231 0.000 1.039 378 S CA 1.153 59.607 58.200 0.423 0.000 1.033 378 S CB -0.752 62.633 63.200 0.308 0.000 0.887 378 S HN 0.812 nan 8.310 nan 0.000 0.447 379 R N 0.771 121.371 120.500 0.167 0.000 2.096 379 R HA -0.050 4.291 4.340 0.002 0.000 0.235 379 R C 2.066 178.427 176.300 0.102 0.000 1.127 379 R CA 1.637 57.799 56.100 0.104 0.000 0.968 379 R CB -0.484 29.862 30.300 0.077 0.000 0.861 379 R HN 0.460 nan 8.270 nan 0.000 0.440 380 V N 0.754 120.738 119.914 0.116 0.000 2.379 380 V HA -0.120 4.001 4.120 0.002 0.000 0.245 380 V C 2.500 178.643 176.094 0.082 0.000 1.044 380 V CA 1.652 64.004 62.300 0.087 0.000 1.036 380 V CB -0.568 31.303 31.823 0.081 0.000 0.664 380 V HN 0.478 nan 8.190 nan 0.000 0.453 381 A N 0.063 122.949 122.820 0.111 0.000 1.902 381 A HA -0.227 4.094 4.320 0.002 0.000 0.217 381 A C 2.292 179.932 177.584 0.094 0.000 1.181 381 A CA 1.899 53.959 52.037 0.039 0.000 0.623 381 A CB -0.426 18.526 19.000 -0.081 0.000 0.818 381 A HN 0.527 nan 8.150 nan 0.000 0.443 382 K N 0.371 120.886 120.400 0.191 0.000 2.097 382 K HA -0.125 4.196 4.320 0.002 0.000 0.206 382 K C 2.358 179.012 176.600 0.090 0.000 1.049 382 K CA 1.606 57.999 56.287 0.177 0.000 0.933 382 K CB -0.210 32.356 32.500 0.110 0.000 0.717 382 K HN 0.685 nan 8.250 nan 0.000 0.442 383 S N 1.095 116.835 115.700 0.067 0.000 2.406 383 S HA -0.040 4.431 4.470 0.002 0.000 0.228 383 S C 1.993 176.613 174.600 0.033 0.000 1.020 383 S CA 0.627 58.853 58.200 0.043 0.000 0.965 383 S CB -0.390 62.832 63.200 0.037 0.000 0.798 383 S HN 0.171 nan 8.310 nan 0.000 0.488 384 L N 0.652 121.893 121.223 0.031 0.000 2.240 384 L HA 0.136 4.477 4.340 0.002 0.000 0.211 384 L C 2.576 179.454 176.870 0.013 0.000 1.106 384 L CA 0.536 55.385 54.840 0.015 0.000 0.793 384 L CB -0.576 41.484 42.059 0.002 0.000 0.927 384 L HN 0.306 nan 8.230 nan 0.000 0.446 385 L N 0.597 121.835 121.223 0.025 0.000 1.997 385 L HA -0.234 4.107 4.340 0.002 0.000 0.216 385 L C -0.197 176.687 176.870 0.023 0.000 1.074 385 L CA 2.118 56.975 54.840 0.029 0.000 0.763 385 L CB -1.192 40.910 42.059 0.073 0.000 0.890 385 L HN 0.200 nan 8.230 nan 0.000 0.434 386 P HA -0.187 nan 4.420 nan 0.000 0.216 386 P C 1.142 178.450 177.300 0.013 0.000 1.153 386 P CA 1.397 64.507 63.100 0.016 0.000 0.858 386 P CB 0.073 31.782 31.700 0.015 0.000 0.789 387 E N -0.907 119.300 120.200 0.012 0.000 2.106 387 E HA -0.097 4.254 4.350 0.002 0.000 0.192 387 E C 1.984 178.590 176.600 0.010 0.000 0.984 387 E CA 0.725 57.130 56.400 0.010 0.000 0.806 387 E CB -1.199 28.506 29.700 0.008 0.000 0.750 387 E HN -0.017 nan 8.360 nan 0.000 0.458 388 V N 0.710 120.629 119.914 0.010 0.000 2.490 388 V HA -0.194 3.927 4.120 0.002 0.000 0.250 388 V C 2.092 178.199 176.094 0.022 0.000 1.061 388 V CA 1.221 63.528 62.300 0.012 0.000 1.064 388 V CB -0.371 31.455 31.823 0.004 0.000 0.670 388 V HN 0.253 nan 8.190 nan 0.000 0.461 389 L N 0.162 121.397 121.223 0.020 0.000 2.642 389 L HA -0.060 4.281 4.340 0.002 0.000 0.236 389 L C 1.641 178.523 176.870 0.020 0.000 1.169 389 L CA 1.708 56.560 54.840 0.020 0.000 0.851 389 L CB -0.477 41.587 42.059 0.008 0.000 0.968 389 L HN 0.397 nan 8.230 nan 0.000 0.453 390 E N -1.433 118.778 120.200 0.018 0.000 2.624 390 E HA 0.348 4.699 4.350 0.002 0.000 0.210 390 E C 0.998 177.608 176.600 0.017 0.000 0.997 390 E CA 0.439 56.848 56.400 0.016 0.000 0.999 390 E CB 0.460 30.166 29.700 0.011 0.000 1.040 390 E HN 0.359 nan 8.360 nan 0.000 0.469 391 G N 0.326 109.139 108.800 0.021 0.000 2.144 391 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 391 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 391 G C 0.254 175.161 174.900 0.012 0.000 0.988 391 G CA 0.203 45.315 45.100 0.019 0.000 0.659 391 G HN 0.443 nan 8.290 nan 0.000 0.522 392 Q N -0.632 119.174 119.800 0.010 0.000 2.212 392 Q HA 0.764 5.105 4.340 0.002 0.000 0.238 392 Q C 0.240 176.241 176.000 0.002 0.000 0.955 392 Q CA 1.160 56.966 55.803 0.005 0.000 0.906 392 Q CB 0.384 29.125 28.738 0.004 0.000 1.215 392 Q HN 1.748 nan 8.270 nan 0.000 0.478 671 ? N 0.000 9999.000 9999.000 0.003 0.000 0.000 671 ? HA 0.000 9999.000 9999.000 0.002 0.000 0.000 671 ? CA 0.000 9999.000 9999.000 0.003 0.000 0.000 671 ? CB 0.000 9999.000 9999.000 0.003 0.000 0.000 671 ? HN 0.000 nan 9999.000 nan 0.000 0.000