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 3hqo_1_K DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH XXXXXXXYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 Q N 0.320 120.129 119.800 0.014 0.000 2.124 2 Q HA 0.105 4.439 4.340 -0.010 0.000 0.202 2 Q C 1.779 177.810 176.000 0.052 0.000 0.977 2 Q CA 2.019 57.846 55.803 0.040 0.000 0.850 2 Q CB -0.431 28.310 28.738 0.006 0.000 0.901 2 Q HN 0.698 nan 8.270 nan 0.000 0.429 3 L N -0.506 120.730 121.223 0.022 0.000 2.141 3 L HA -0.067 4.267 4.340 -0.010 0.000 0.209 3 L C 2.117 179.001 176.870 0.023 0.000 1.094 3 L CA 1.183 56.030 54.840 0.011 0.000 0.763 3 L CB -0.374 41.685 42.059 -0.001 0.000 0.908 3 L HN 0.376 nan 8.230 nan 0.000 0.437 4 A N -1.141 121.703 122.820 0.040 0.000 1.898 4 A HA -0.302 4.012 4.320 -0.010 0.000 0.216 4 A C 2.067 179.696 177.584 0.075 0.000 1.181 4 A CA 1.758 53.824 52.037 0.048 0.000 0.620 4 A CB -0.833 18.196 19.000 0.050 0.000 0.819 4 A HN 0.624 nan 8.150 nan 0.000 0.442 5 H N 0.317 119.394 119.070 0.012 0.000 2.457 5 H HA -0.038 4.512 4.556 -0.010 0.000 0.294 5 H C 1.741 177.084 175.328 0.025 0.000 1.064 5 H CA 1.707 57.770 56.048 0.027 0.000 1.330 5 H CB -0.126 29.657 29.762 0.036 0.000 1.395 5 H HN 0.398 nan 8.280 nan 0.000 0.541 6 N N 0.055 118.723 118.700 -0.052 0.000 2.289 6 N HA -0.095 4.639 4.740 -0.010 0.000 0.184 6 N C 1.677 177.128 175.510 -0.099 0.000 1.016 6 N CA 1.022 54.011 53.050 -0.102 0.000 0.872 6 N CB -0.159 38.299 38.487 -0.048 0.000 0.973 6 N HN 0.423 nan 8.380 nan 0.000 0.433 7 L N -0.054 121.131 121.223 -0.064 0.000 2.313 7 L HA -0.013 4.321 4.340 -0.010 0.000 0.214 7 L C 1.969 178.811 176.870 -0.046 0.000 1.119 7 L CA 1.142 55.958 54.840 -0.039 0.000 0.809 7 L CB -0.620 41.430 42.059 -0.014 0.000 0.933 7 L HN 0.268 nan 8.230 nan 0.000 0.449 8 T N -2.684 111.818 114.554 -0.087 0.000 3.100 8 T HA 0.177 4.521 4.350 -0.010 0.000 0.253 8 T C 0.796 175.446 174.700 -0.085 0.000 1.118 8 T CA -0.139 61.918 62.100 -0.070 0.000 1.058 8 T CB -0.200 68.636 68.868 -0.053 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.693 122.842 121.223 -0.125 0.000 2.475 9 L HA 0.587 4.921 4.340 -0.010 0.000 0.253 9 L C 0.473 177.340 176.870 -0.004 0.000 1.198 9 L CA -0.622 54.172 54.840 -0.078 0.000 0.814 9 L CB 0.947 42.947 42.059 -0.097 0.000 1.134 9 L HN 0.260 nan 8.230 nan 0.000 0.478 10 S N -0.540 115.179 115.700 0.030 0.000 2.535 10 S HA 0.321 4.785 4.470 -0.010 0.000 0.272 10 S C 0.429 175.061 174.600 0.055 0.000 1.149 10 S CA -0.815 57.438 58.200 0.088 0.000 0.888 10 S CB 1.174 64.471 63.200 0.162 0.000 1.110 10 S HN 0.569 nan 8.310 nan 0.000 0.463 11 I N 0.816 121.373 120.570 -0.021 0.000 2.454 11 I HA 0.073 4.236 4.170 -0.010 0.000 0.254 11 I C 1.364 177.351 176.117 -0.217 0.000 1.156 11 I CA 1.370 62.560 61.300 -0.184 0.000 1.433 11 I CB -0.531 37.259 38.000 -0.349 0.000 1.082 11 I HN 0.540 nan 8.210 nan 0.000 0.432 12 F N 1.248 121.199 119.950 0.003 0.000 2.661 12 F HA 0.083 4.603 4.527 -0.011 0.000 0.298 12 F C 0.783 176.586 175.800 0.005 0.000 1.137 12 F CA 0.039 58.041 58.000 0.003 0.000 1.454 12 F CB -0.667 38.335 39.000 0.003 0.000 1.103 12 F HN -0.022 nan 8.300 nan 0.000 0.577 13 D N 2.685 123.182 120.400 0.162 0.000 2.520 13 D HA 0.030 4.664 4.640 -0.010 0.000 0.243 13 D C -2.011 174.331 176.300 0.070 0.000 1.160 13 D CA -0.732 53.329 54.000 0.103 0.000 0.877 13 D CB 0.200 41.046 40.800 0.076 0.000 1.150 13 D HN 0.030 nan 8.370 nan 0.000 0.494 14 P HA -0.001 nan 4.420 nan 0.000 0.268 14 P C -0.237 177.079 177.300 0.027 0.000 1.204 14 P CA -0.449 62.678 63.100 0.046 0.000 0.768 14 P CB 0.497 32.225 31.700 0.047 0.000 0.842 15 V N 0.303 120.222 119.914 0.010 0.000 3.051 15 V HA 0.520 4.634 4.120 -0.010 0.000 0.306 15 V C 0.589 176.673 176.094 -0.016 0.000 1.083 15 V CA -1.166 61.126 62.300 -0.014 0.000 1.104 15 V CB -0.210 31.594 31.823 -0.031 0.000 1.027 15 V HN 0.695 nan 8.190 nan 0.000 0.483 16 A N 2.926 125.711 122.820 -0.058 0.000 2.492 16 A HA 0.164 4.477 4.320 -0.010 0.000 0.236 16 A C 1.222 178.793 177.584 -0.021 0.000 1.078 16 A CA 0.280 52.273 52.037 -0.073 0.000 0.773 16 A CB -0.335 18.514 19.000 -0.252 0.000 1.023 16 A HN 1.114 nan 8.150 nan 0.000 0.504 17 N N -0.162 118.588 118.700 0.084 0.000 2.449 17 N HA 0.078 4.812 4.740 -0.010 0.000 0.191 17 N C -0.466 175.211 175.510 0.277 0.000 1.161 17 N CA 0.463 53.614 53.050 0.169 0.000 0.863 17 N CB -0.062 38.551 38.487 0.210 0.000 0.980 17 N HN 0.766 nan 8.380 nan 0.000 0.458 18 Y N -1.728 118.586 120.300 0.023 0.000 2.552 18 Y HA 0.498 5.043 4.550 -0.008 0.000 0.337 18 Y C -1.129 174.763 175.900 -0.014 0.000 1.094 18 Y CA -1.509 56.601 58.100 0.017 0.000 1.028 18 Y CB 1.047 39.439 38.460 -0.112 0.000 1.321 18 Y HN -0.255 nan 8.280 nan 0.000 0.456 19 R N 1.929 122.431 120.500 0.005 0.000 2.404 19 R HA 0.752 5.085 4.340 -0.010 0.000 0.291 19 R C 0.002 176.305 176.300 0.005 0.000 1.025 19 R CA 0.350 56.393 56.100 -0.095 0.000 0.991 19 R CB 1.606 31.893 30.300 -0.021 0.000 1.053 19 R HN 1.055 nan 8.270 nan 0.000 0.479 20 A N 3.613 126.377 122.820 -0.093 0.000 1.944 20 A HA 0.303 4.617 4.320 -0.010 0.000 0.207 20 A C 0.575 178.156 177.584 -0.004 0.000 1.265 20 A CA 0.568 52.613 52.037 0.013 0.000 0.712 20 A CB -0.228 18.749 19.000 -0.039 0.000 0.915 20 A HN 0.734 nan 8.150 nan 0.000 0.470 21 A N 1.010 123.797 122.820 -0.054 0.000 2.498 21 A HA 0.459 4.773 4.320 -0.010 0.000 0.239 21 A C 0.053 177.633 177.584 -0.007 0.000 1.068 21 A CA -0.074 51.937 52.037 -0.043 0.000 0.766 21 A CB 0.034 18.991 19.000 -0.071 0.000 1.003 21 A HN 0.352 nan 8.150 nan 0.000 0.497 22 R N 1.999 122.503 120.500 0.007 0.000 2.338 22 R HA 0.405 4.739 4.340 -0.010 0.000 0.317 22 R C -0.587 175.731 176.300 0.029 0.000 0.968 22 R CA -0.343 55.774 56.100 0.028 0.000 0.849 22 R CB 0.985 31.310 30.300 0.041 0.000 1.128 22 R HN 0.711 nan 8.270 nan 0.000 0.448 23 I N 4.680 125.271 120.570 0.037 0.000 2.474 23 I HA 0.282 4.446 4.170 -0.010 0.000 0.287 23 I C 0.467 176.619 176.117 0.059 0.000 1.048 23 I CA -0.234 61.091 61.300 0.041 0.000 1.383 23 I CB 0.725 38.749 38.000 0.041 0.000 1.412 23 I HN 0.323 nan 8.210 nan 0.000 0.531 24 I N 5.589 126.199 120.570 0.066 0.000 2.436 24 I HA 0.349 4.513 4.170 -0.010 0.000 0.289 24 I C -0.596 175.577 176.117 0.092 0.000 1.010 24 I CA -0.342 61.016 61.300 0.097 0.000 1.098 24 I CB 1.791 39.875 38.000 0.139 0.000 1.266 24 I HN 0.564 nan 8.210 nan 0.000 0.434 25 C N 3.210 122.568 119.300 0.097 0.000 2.454 25 C HA 0.592 5.046 4.460 -0.010 0.000 0.336 25 C C 0.504 175.560 174.990 0.111 0.000 1.189 25 C CA -0.514 58.557 59.018 0.089 0.000 1.877 25 C CB 1.681 29.464 27.740 0.072 0.000 2.348 25 C HN 0.646 nan 8.230 nan 0.000 0.508 26 T N 3.556 118.173 114.554 0.106 0.000 2.749 26 T HA 0.377 4.721 4.350 -0.010 0.000 0.287 26 T C 0.039 174.809 174.700 0.116 0.000 0.970 26 T CA -0.124 62.053 62.100 0.129 0.000 0.980 26 T CB 0.134 69.079 68.868 0.129 0.000 0.924 26 T HN 0.342 nan 8.240 nan 0.000 0.456 27 I N 3.893 124.546 120.570 0.139 0.000 2.396 27 I HA 0.473 4.637 4.170 -0.010 0.000 0.289 27 I C 0.989 177.204 176.117 0.163 0.000 1.056 27 I CA 0.089 61.467 61.300 0.129 0.000 1.365 27 I CB 0.331 38.403 38.000 0.119 0.000 1.407 27 I HN 0.737 nan 8.210 nan 0.000 0.509 28 G N 7.243 116.120 108.800 0.127 0.000 2.975 28 G HA2 0.538 4.492 3.960 -0.010 0.000 0.291 28 G HA3 0.538 4.492 3.960 -0.010 0.000 0.291 28 G C -2.253 172.727 174.900 0.133 0.000 1.334 28 G CA -0.581 44.602 45.100 0.139 0.000 0.843 28 G HN 0.289 nan 8.290 nan 0.000 0.548 29 P HA -0.134 nan 4.420 nan 0.000 0.218 29 P C 1.764 179.088 177.300 0.040 0.000 1.150 29 P CA 1.647 64.795 63.100 0.080 0.000 0.841 29 P CB 0.157 31.872 31.700 0.026 0.000 0.784 30 S N -1.497 114.215 115.700 0.022 0.000 2.489 30 S HA -0.019 4.445 4.470 -0.010 0.000 0.228 30 S C 1.310 175.917 174.600 0.012 0.000 0.995 30 S CA 1.589 59.791 58.200 0.003 0.000 0.934 30 S CB -0.532 62.659 63.200 -0.015 0.000 0.771 30 S HN 0.414 nan 8.310 nan 0.000 0.522 31 T N -2.259 112.312 114.554 0.028 0.000 3.403 31 T HA 0.304 4.648 4.350 -0.010 0.000 0.308 31 T C 0.834 175.547 174.700 0.022 0.000 0.952 31 T CA -0.428 61.689 62.100 0.027 0.000 0.970 31 T CB 0.138 69.028 68.868 0.037 0.000 1.189 31 T HN 0.137 nan 8.240 nan 0.000 0.528 32 Q N 2.168 121.976 119.800 0.014 0.000 2.212 32 Q HA 0.090 4.424 4.340 -0.010 0.000 0.199 32 Q C 0.980 176.957 176.000 -0.039 0.000 0.950 32 Q CA 0.547 56.333 55.803 -0.029 0.000 0.863 32 Q CB 0.135 28.823 28.738 -0.082 0.000 0.944 32 Q HN 0.687 nan 8.270 nan 0.000 0.465 33 S N -0.413 115.274 115.700 -0.021 0.000 2.568 33 S HA 0.003 4.467 4.470 -0.010 0.000 0.282 33 S C 1.405 175.998 174.600 -0.012 0.000 1.338 33 S CA -0.024 58.165 58.200 -0.019 0.000 1.045 33 S CB 1.228 64.422 63.200 -0.009 0.000 0.873 33 S HN 0.219 nan 8.310 nan 0.000 0.516 34 V N -0.527 119.379 119.914 -0.013 0.000 2.407 34 V HA -0.096 4.018 4.120 -0.010 0.000 0.248 34 V C 2.359 178.453 176.094 -0.000 0.000 1.055 34 V CA 1.955 64.251 62.300 -0.007 0.000 1.049 34 V CB -1.443 30.375 31.823 -0.008 0.000 0.662 34 V HN 0.897 nan 8.190 nan 0.000 0.455 35 E N 1.120 121.320 120.200 0.000 0.000 2.268 35 E HA -0.012 4.332 4.350 -0.010 0.000 0.195 35 E C 2.013 178.618 176.600 0.008 0.000 0.995 35 E CA 1.347 57.749 56.400 0.004 0.000 0.836 35 E CB -0.333 29.369 29.700 0.003 0.000 0.763 35 E HN 0.700 nan 8.360 nan 0.000 0.491 36 A N -0.454 122.371 122.820 0.008 0.000 1.956 36 A HA 0.093 4.407 4.320 -0.010 0.000 0.212 36 A C 2.070 179.664 177.584 0.018 0.000 1.188 36 A CA 0.276 52.321 52.037 0.013 0.000 0.675 36 A CB -0.381 18.626 19.000 0.011 0.000 0.845 36 A HN 0.275 nan 8.150 nan 0.000 0.455 37 L N -0.194 121.038 121.223 0.014 0.000 2.083 37 L HA -0.188 4.146 4.340 -0.010 0.000 0.209 37 L C 2.520 179.401 176.870 0.019 0.000 1.083 37 L CA 1.426 56.276 54.840 0.018 0.000 0.752 37 L CB -0.241 41.825 42.059 0.011 0.000 0.899 37 L HN 0.344 nan 8.230 nan 0.000 0.433 38 K N -0.497 119.913 120.400 0.016 0.000 2.057 38 K HA -0.142 4.172 4.320 -0.010 0.000 0.207 38 K C 2.096 178.709 176.600 0.023 0.000 1.049 38 K CA 1.267 57.564 56.287 0.017 0.000 0.931 38 K CB -0.512 31.996 32.500 0.013 0.000 0.714 38 K HN 0.426 nan 8.250 nan 0.000 0.440 39 G N 1.535 110.349 108.800 0.024 0.000 2.476 39 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.218 39 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.218 39 G C 1.387 176.308 174.900 0.035 0.000 1.164 39 G CA 0.781 45.899 45.100 0.030 0.000 0.768 39 G HN 0.067 nan 8.290 nan 0.000 0.560 40 L N 0.512 121.757 121.223 0.036 0.000 2.083 40 L HA 0.062 4.396 4.340 -0.010 0.000 0.209 40 L C 2.819 179.713 176.870 0.041 0.000 1.083 40 L CA 1.008 55.873 54.840 0.041 0.000 0.752 40 L CB -0.447 41.638 42.059 0.043 0.000 0.899 40 L HN 0.246 nan 8.230 nan 0.000 0.433 41 I N -1.379 119.212 120.570 0.036 0.000 2.252 41 I HA -0.308 3.856 4.170 -0.010 0.000 0.245 41 I C 2.365 178.505 176.117 0.038 0.000 1.102 41 I CA 1.115 62.437 61.300 0.037 0.000 1.385 41 I CB -0.259 37.759 38.000 0.031 0.000 1.064 41 I HN 0.340 nan 8.210 nan 0.000 0.414 42 Q N -0.146 119.674 119.800 0.034 0.000 2.297 42 Q HA -0.101 4.233 4.340 -0.010 0.000 0.204 42 Q C 2.300 178.320 176.000 0.034 0.000 0.962 42 Q CA 1.147 56.969 55.803 0.033 0.000 0.879 42 Q CB 0.069 28.823 28.738 0.028 0.000 0.947 42 Q HN 0.361 nan 8.270 nan 0.000 0.462 43 S N -1.269 114.453 115.700 0.037 0.000 2.436 43 S HA 0.053 4.517 4.470 -0.010 0.000 0.228 43 S C 1.182 175.806 174.600 0.039 0.000 1.014 43 S CA 0.957 59.181 58.200 0.039 0.000 0.950 43 S CB 0.483 63.713 63.200 0.049 0.000 0.784 43 S HN 0.633 nan 8.310 nan 0.000 0.504 44 G N 0.415 109.241 108.800 0.042 0.000 2.870 44 G HA2 -0.108 3.845 3.960 -0.010 0.000 0.216 44 G HA3 -0.108 3.845 3.960 -0.010 0.000 0.216 44 G C 0.046 174.975 174.900 0.048 0.000 0.973 44 G CA -0.409 44.717 45.100 0.044 0.000 0.807 44 G HN 0.335 nan 8.290 nan 0.000 0.573 45 M N 1.736 121.365 119.600 0.049 0.000 2.252 45 M HA 0.434 4.908 4.480 -0.010 0.000 0.348 45 M C 1.135 177.466 176.300 0.053 0.000 1.334 45 M CA 0.681 56.013 55.300 0.052 0.000 1.071 45 M CB 1.002 33.633 32.600 0.052 0.000 1.763 45 M HN 0.013 nan 8.290 nan 0.000 0.452 46 S N 3.133 118.867 115.700 0.057 0.000 2.506 46 S HA 0.209 4.673 4.470 -0.010 0.000 0.230 46 S C -0.083 174.550 174.600 0.055 0.000 1.066 46 S CA -0.119 58.114 58.200 0.056 0.000 0.940 46 S CB 0.586 63.822 63.200 0.059 0.000 0.818 46 S HN 0.651 nan 8.310 nan 0.000 0.518 47 V N 1.334 121.289 119.914 0.068 0.000 2.735 47 V HA 0.787 4.901 4.120 -0.010 0.000 0.310 47 V C -0.642 175.499 176.094 0.079 0.000 1.061 47 V CA -1.159 61.183 62.300 0.071 0.000 0.913 47 V CB 1.539 33.423 31.823 0.103 0.000 1.005 47 V HN 0.277 nan 8.190 nan 0.000 0.428 48 A N 4.103 126.958 122.820 0.059 0.000 2.276 48 A HA 0.755 5.069 4.320 -0.010 0.000 0.316 48 A C -0.088 177.541 177.584 0.075 0.000 1.229 48 A CA -0.549 51.531 52.037 0.072 0.000 0.851 48 A CB 0.531 19.566 19.000 0.058 0.000 1.165 48 A HN 0.863 nan 8.150 nan 0.000 0.513 49 R N 3.112 123.688 120.500 0.127 0.000 2.407 49 R HA 0.636 4.970 4.340 -0.010 0.000 0.303 49 R C -0.991 175.414 176.300 0.176 0.000 0.981 49 R CA -0.369 55.823 56.100 0.153 0.000 0.905 49 R CB 0.718 31.184 30.300 0.276 0.000 1.099 49 R HN 0.771 nan 8.270 nan 0.000 0.459 50 M N 3.505 123.211 119.600 0.176 0.000 2.167 50 M HA 0.234 4.708 4.480 -0.010 0.000 0.333 50 M C -0.417 176.071 176.300 0.313 0.000 1.030 50 M CA -0.828 54.638 55.300 0.277 0.000 0.963 50 M CB 1.718 34.490 32.600 0.287 0.000 1.589 50 M HN 0.425 nan 8.290 nan 0.000 0.431 51 N N 2.306 121.231 118.700 0.374 0.000 2.437 51 N HA 0.204 4.938 4.740 -0.010 0.000 0.243 51 N C -0.510 175.225 175.510 0.375 0.000 1.041 51 N CA -0.072 53.193 53.050 0.358 0.000 0.940 51 N CB 0.398 39.095 38.487 0.350 0.000 1.133 51 N HN 0.509 nan 8.380 nan 0.000 0.506 52 F N 1.030 121.000 119.950 0.033 0.000 2.804 52 F HA 0.094 4.615 4.527 -0.010 0.000 0.303 52 F C 1.857 177.679 175.800 0.037 0.000 1.154 52 F CA 0.168 58.185 58.000 0.029 0.000 1.401 52 F CB 0.059 38.980 39.000 -0.131 0.000 1.106 52 F HN 0.434 nan 8.300 nan 0.000 0.568 53 S N -1.863 113.874 115.700 0.062 0.000 2.603 53 S HA 0.041 4.505 4.470 -0.010 0.000 0.220 53 S C -0.105 174.175 174.600 -0.533 0.000 0.967 53 S CA 0.248 58.314 58.200 -0.223 0.000 0.920 53 S CB -0.458 62.555 63.200 -0.312 0.000 0.773 53 S HN 0.384 nan 8.310 nan 0.000 0.529 54 H N -0.371 118.739 119.070 0.066 0.000 2.851 54 H HA 0.594 5.144 4.556 -0.010 0.000 0.372 54 H C 0.375 175.591 175.328 -0.186 0.000 1.158 54 H CA -0.086 55.930 56.048 -0.054 0.000 1.159 54 H CB 1.366 31.083 29.762 -0.075 0.000 1.757 54 H HN 0.236 nan 8.280 nan 0.000 0.546 55 G N 0.907 109.597 108.800 -0.183 0.000 2.755 55 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.686 55 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.686 55 G C -0.061 174.678 174.900 -0.269 0.000 1.427 55 G CA -0.364 44.488 45.100 -0.413 0.000 0.873 55 G HN 0.949 nan 8.290 nan 0.000 0.580 56 S N -0.438 115.149 115.700 -0.188 0.000 2.681 56 S HA 0.515 4.979 4.470 -0.010 0.000 0.270 56 S C 1.194 175.750 174.600 -0.073 0.000 1.209 56 S CA 0.224 58.390 58.200 -0.057 0.000 0.988 56 S CB 1.170 64.360 63.200 -0.017 0.000 1.006 56 S HN 0.735 nan 8.310 nan 0.000 0.558 57 H N -0.143 118.784 119.070 -0.237 0.000 2.456 57 H HA -0.090 4.460 4.556 -0.010 0.000 0.296 57 H C 1.955 177.166 175.328 -0.194 0.000 1.079 57 H CA 1.694 57.483 56.048 -0.431 0.000 1.322 57 H CB 0.143 29.582 29.762 -0.539 0.000 1.388 57 H HN 0.826 nan 8.280 nan 0.000 0.538 58 E N 0.509 120.735 120.200 0.044 0.000 2.106 58 E HA -0.185 4.159 4.350 -0.010 0.000 0.192 58 E C 1.897 178.526 176.600 0.048 0.000 0.984 58 E CA 0.615 57.051 56.400 0.061 0.000 0.806 58 E CB -0.013 29.716 29.700 0.047 0.000 0.750 58 E HN 0.439 nan 8.360 nan 0.000 0.458 59 Y N 0.229 120.450 120.300 -0.131 0.000 2.153 59 Y HA -0.194 4.350 4.550 -0.010 0.000 0.289 59 Y C 2.220 178.016 175.900 -0.174 0.000 1.127 59 Y CA 1.923 59.907 58.100 -0.193 0.000 1.131 59 Y CB -0.132 38.133 38.460 -0.325 0.000 0.995 59 Y HN 0.166 nan 8.280 nan 0.000 0.505 60 H N -0.403 118.665 119.070 -0.004 0.000 2.456 60 H HA -0.146 4.404 4.556 -0.010 0.000 0.296 60 H C 2.031 177.415 175.328 0.094 0.000 1.079 60 H CA 1.551 57.584 56.048 -0.026 0.000 1.322 60 H CB -0.177 29.462 29.762 -0.206 0.000 1.388 60 H HN 0.396 nan 8.280 nan 0.000 0.538 61 Q N 0.774 120.725 119.800 0.251 0.000 2.061 61 Q HA -0.110 4.224 4.340 -0.010 0.000 0.204 61 Q C 2.121 178.171 176.000 0.083 0.000 0.984 61 Q CA 2.365 58.323 55.803 0.258 0.000 0.846 61 Q CB -0.417 28.470 28.738 0.248 0.000 0.902 61 Q HN 0.389 nan 8.270 nan 0.000 0.421 62 T N -0.353 114.183 114.554 -0.031 0.000 2.720 62 T HA -0.151 4.193 4.350 -0.010 0.000 0.268 62 T C 1.807 176.440 174.700 -0.112 0.000 1.037 62 T CA 1.765 63.803 62.100 -0.103 0.000 1.144 62 T CB -0.799 67.946 68.868 -0.206 0.000 0.864 62 T HN 0.371 nan 8.240 nan 0.000 0.444 63 T N 2.306 116.769 114.554 -0.152 0.000 2.635 63 T HA -0.067 4.277 4.350 -0.010 0.000 0.267 63 T C 1.992 176.697 174.700 0.008 0.000 1.040 63 T CA 1.278 63.334 62.100 -0.073 0.000 1.156 63 T CB -0.573 68.298 68.868 0.005 0.000 0.863 63 T HN 0.314 nan 8.240 nan 0.000 0.430 64 I N 1.537 122.142 120.570 0.058 0.000 2.118 64 I HA -0.239 3.925 4.170 -0.010 0.000 0.241 64 I C 2.427 178.551 176.117 0.012 0.000 1.070 64 I CA 1.178 62.507 61.300 0.048 0.000 1.327 64 I CB -0.402 37.642 38.000 0.074 0.000 1.034 64 I HN 0.187 nan 8.210 nan 0.000 0.405 65 N N 0.844 119.549 118.700 0.009 0.000 2.289 65 N HA -0.148 4.586 4.740 -0.010 0.000 0.184 65 N C 1.478 176.980 175.510 -0.014 0.000 1.016 65 N CA 1.227 54.274 53.050 -0.005 0.000 0.872 65 N CB -0.484 38.001 38.487 -0.002 0.000 0.973 65 N HN 0.405 nan 8.380 nan 0.000 0.433 66 N N -0.307 118.381 118.700 -0.020 0.000 2.387 66 N HA 0.033 4.767 4.740 -0.010 0.000 0.176 66 N C 1.814 177.317 175.510 -0.012 0.000 1.022 66 N CA 0.179 53.216 53.050 -0.021 0.000 0.883 66 N CB -0.269 38.197 38.487 -0.035 0.000 1.019 66 N HN -0.080 nan 8.380 nan 0.000 0.435 67 V N 1.345 121.256 119.914 -0.006 0.000 2.255 67 V HA -0.239 3.875 4.120 -0.010 0.000 0.247 67 V C 2.278 178.368 176.094 -0.007 0.000 1.051 67 V CA 1.689 63.990 62.300 0.001 0.000 1.018 67 V CB -0.361 31.468 31.823 0.011 0.000 0.641 67 V HN 0.256 nan 8.190 nan 0.000 0.445 68 R N -0.736 119.756 120.500 -0.013 0.000 2.081 68 R HA -0.207 4.127 4.340 -0.010 0.000 0.235 68 R C 2.468 178.755 176.300 -0.021 0.000 1.131 68 R CA 1.783 57.869 56.100 -0.023 0.000 0.960 68 R CB -0.309 29.974 30.300 -0.029 0.000 0.856 68 R HN 0.585 nan 8.270 nan 0.000 0.436 69 Q N -0.112 119.678 119.800 -0.017 0.000 2.079 69 Q HA -0.124 4.210 4.340 -0.010 0.000 0.200 69 Q C 1.989 177.983 176.000 -0.011 0.000 0.974 69 Q CA 1.562 57.356 55.803 -0.015 0.000 0.840 69 Q CB -0.023 28.707 28.738 -0.013 0.000 0.898 69 Q HN 0.381 nan 8.270 nan 0.000 0.430 70 A N 0.499 123.315 122.820 -0.007 0.000 1.969 70 A HA -0.094 4.220 4.320 -0.010 0.000 0.218 70 A C 2.181 179.764 177.584 -0.000 0.000 1.169 70 A CA 1.489 53.525 52.037 -0.002 0.000 0.635 70 A CB -0.710 18.291 19.000 0.002 0.000 0.810 70 A HN 0.519 nan 8.150 nan 0.000 0.445 71 A N 0.036 122.853 122.820 -0.005 0.000 1.855 71 A HA 0.174 4.487 4.320 -0.010 0.000 0.215 71 A C 2.522 180.101 177.584 -0.010 0.000 1.191 71 A CA 2.060 54.093 52.037 -0.006 0.000 0.613 71 A CB -1.121 17.869 19.000 -0.016 0.000 0.829 71 A HN 1.068 nan 8.150 nan 0.000 0.442 72 A N -0.393 122.417 122.820 -0.018 0.000 1.972 72 A HA -0.159 4.155 4.320 -0.010 0.000 0.219 72 A C 1.886 179.464 177.584 -0.009 0.000 1.169 72 A CA 1.631 53.657 52.037 -0.020 0.000 0.635 72 A CB -0.501 18.483 19.000 -0.027 0.000 0.810 72 A HN 0.652 nan 8.150 nan 0.000 0.446 73 E N -0.657 119.540 120.200 -0.005 0.000 2.208 73 E HA -0.016 4.328 4.350 -0.010 0.000 0.193 73 E C 1.464 178.067 176.600 0.005 0.000 0.988 73 E CA 0.675 57.075 56.400 -0.001 0.000 0.828 73 E CB -0.092 29.608 29.700 -0.001 0.000 0.763 73 E HN 0.624 nan 8.360 nan 0.000 0.478 74 L N -0.947 120.280 121.223 0.007 0.000 2.554 74 L HA 0.202 4.536 4.340 -0.010 0.000 0.225 74 L C 1.182 178.064 176.870 0.020 0.000 1.104 74 L CA 0.267 55.116 54.840 0.014 0.000 0.866 74 L CB 0.470 42.539 42.059 0.018 0.000 1.047 74 L HN 0.205 nan 8.230 nan 0.000 0.468 75 G N 1.320 110.129 108.800 0.015 0.000 2.182 75 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.248 75 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.248 75 G C 0.006 174.925 174.900 0.031 0.000 1.042 75 G CA 0.249 45.361 45.100 0.021 0.000 0.775 75 G HN 0.262 nan 8.290 nan 0.000 0.501 76 V N -3.636 116.290 119.914 0.021 0.000 3.001 76 V HA 0.825 4.939 4.120 -0.010 0.000 0.314 76 V C -0.236 175.858 176.094 -0.001 0.000 1.099 76 V CA -1.904 60.413 62.300 0.027 0.000 0.989 76 V CB 2.091 33.940 31.823 0.044 0.000 1.040 76 V HN 0.133 nan 8.190 nan 0.000 0.434 77 N N 3.123 121.821 118.700 -0.004 0.000 2.420 77 N HA 0.496 5.230 4.740 -0.010 0.000 0.249 77 N C -1.021 174.485 175.510 -0.007 0.000 1.033 77 N CA -0.227 52.807 53.050 -0.026 0.000 0.944 77 N CB 1.372 39.835 38.487 -0.040 0.000 1.113 77 N HN 0.574 nan 8.380 nan 0.000 0.502 78 I N 1.474 122.037 120.570 -0.011 0.000 2.378 78 I HA 0.355 4.519 4.170 -0.010 0.000 0.291 78 I C 0.615 176.726 176.117 -0.009 0.000 0.992 78 I CA -1.253 60.048 61.300 0.002 0.000 1.154 78 I CB 0.992 38.998 38.000 0.010 0.000 1.315 78 I HN 0.332 nan 8.210 nan 0.000 0.448 79 A N 7.353 130.171 122.820 -0.003 0.000 2.322 79 A HA 0.757 5.071 4.320 -0.010 0.000 0.269 79 A C -0.252 177.317 177.584 -0.026 0.000 1.094 79 A CA -0.218 51.807 52.037 -0.019 0.000 0.807 79 A CB 0.401 19.395 19.000 -0.011 0.000 1.047 79 A HN 0.607 nan 8.150 nan 0.000 0.487 80 I N 0.766 121.302 120.570 -0.057 0.000 2.436 80 I HA 0.567 4.731 4.170 -0.010 0.000 0.289 80 I C 0.284 176.312 176.117 -0.147 0.000 1.010 80 I CA -0.035 61.226 61.300 -0.066 0.000 1.098 80 I CB 2.096 40.067 38.000 -0.047 0.000 1.266 80 I HN 0.679 nan 8.210 nan 0.000 0.434 81 A N 6.701 129.401 122.820 -0.201 0.000 2.355 81 A HA 0.785 5.099 4.320 -0.010 0.000 0.317 81 A C -1.160 176.220 177.584 -0.341 0.000 1.094 81 A CA -0.562 51.208 52.037 -0.446 0.000 0.764 81 A CB 1.337 19.787 19.000 -0.917 0.000 1.230 81 A HN 0.752 nan 8.150 nan 0.000 0.448 82 L N 2.143 123.131 121.223 -0.391 0.000 2.289 82 L HA 0.444 4.778 4.340 -0.010 0.000 0.285 82 L C -0.732 175.976 176.870 -0.271 0.000 1.049 82 L CA -0.436 54.187 54.840 -0.361 0.000 0.804 82 L CB 1.002 42.739 42.059 -0.537 0.000 1.195 82 L HN 0.732 nan 8.230 nan 0.000 0.428 83 D N 3.951 124.307 120.400 -0.072 0.000 2.441 83 D HA 0.164 4.797 4.640 -0.010 0.000 0.231 83 D C -0.292 176.055 176.300 0.078 0.000 1.073 83 D CA -0.283 53.782 54.000 0.108 0.000 0.850 83 D CB 1.383 42.337 40.800 0.257 0.000 1.062 83 D HN 0.654 nan 8.370 nan 0.000 0.524 84 T N 1.011 115.589 114.554 0.041 0.000 2.802 84 T HA 0.116 4.460 4.350 -0.010 0.000 0.305 84 T C 1.378 176.144 174.700 0.111 0.000 1.053 84 T CA -0.244 61.880 62.100 0.039 0.000 1.058 84 T CB 1.939 70.822 68.868 0.026 0.000 0.988 84 T HN 0.307 nan 8.240 nan 0.000 0.539 85 K N 1.183 121.647 120.400 0.107 0.000 1.991 85 K HA 0.240 4.554 4.320 -0.010 0.000 0.207 85 K C 1.432 178.095 176.600 0.105 0.000 1.045 85 K CA 1.168 57.513 56.287 0.096 0.000 0.937 85 K CB -0.949 31.593 32.500 0.071 0.000 0.720 85 K HN 1.058 nan 8.250 nan 0.000 0.438 86 G N 0.195 109.044 108.800 0.082 0.000 2.632 86 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.224 86 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.224 86 G C -2.604 172.285 174.900 -0.019 0.000 1.341 86 G CA -0.425 44.721 45.100 0.078 0.000 0.880 86 G HN 0.117 nan 8.290 nan 0.000 0.566 87 P HA 0.267 nan 4.420 nan 0.000 0.218 87 P C 0.111 177.116 177.300 -0.492 0.000 1.793 87 P CA 0.305 63.271 63.100 -0.224 0.000 0.941 87 P CB -0.258 31.334 31.700 -0.179 0.000 1.919 88 E N 0.566 120.519 120.200 -0.412 0.000 2.254 88 E HA 0.549 4.893 4.350 -0.010 0.000 0.261 88 E C -0.695 175.735 176.600 -0.284 0.000 1.051 88 E CA -1.035 55.076 56.400 -0.481 0.000 0.902 88 E CB 1.167 30.733 29.700 -0.223 0.000 1.168 88 E HN 0.039 nan 8.360 nan 0.000 0.423 89 I N 0.587 121.022 120.570 -0.224 0.000 2.465 89 I HA 0.450 4.614 4.170 -0.010 0.000 0.291 89 I C -0.123 175.958 176.117 -0.060 0.000 1.014 89 I CA -1.072 60.150 61.300 -0.130 0.000 1.093 89 I CB 1.676 39.605 38.000 -0.119 0.000 1.267 89 I HN 0.320 nan 8.210 nan 0.000 0.431 90 R N 2.779 123.244 120.500 -0.058 0.000 2.740 90 R HA 0.517 4.850 4.340 -0.010 0.000 0.282 90 R C -0.017 176.245 176.300 -0.062 0.000 0.969 90 R CA -0.608 55.472 56.100 -0.033 0.000 0.918 90 R CB 2.468 32.745 30.300 -0.039 0.000 1.175 90 R HN 0.835 nan 8.270 nan 0.000 0.464 91 T N -1.255 113.292 114.554 -0.011 0.000 2.715 91 T HA 0.381 4.725 4.350 -0.010 0.000 0.320 91 T C 0.755 175.403 174.700 -0.087 0.000 1.046 91 T CA -0.261 61.828 62.100 -0.018 0.000 0.983 91 T CB 0.752 69.612 68.868 -0.014 0.000 1.183 91 T HN 0.562 nan 8.240 nan 0.000 0.522 92 G N -0.919 107.828 108.800 -0.089 0.000 2.597 92 G HA2 0.525 4.479 3.960 -0.010 0.000 0.317 92 G HA3 0.525 4.479 3.960 -0.010 0.000 0.317 92 G C -0.528 174.094 174.900 -0.463 0.000 1.230 92 G CA -0.976 44.100 45.100 -0.040 0.000 0.996 92 G HN 0.847 nan 8.290 nan 0.000 0.490 93 Q N -1.169 118.447 119.800 -0.306 0.000 2.584 93 Q HA 0.305 4.639 4.340 -0.010 0.000 0.218 93 Q C -1.207 174.406 176.000 -0.644 0.000 1.079 93 Q CA 0.593 56.163 55.803 -0.389 0.000 1.008 93 Q CB 0.701 29.367 28.738 -0.120 0.000 1.267 93 Q HN 0.357 nan 8.270 nan 0.000 0.586 94 F N -0.884 119.096 119.950 0.050 0.000 2.565 94 F HA 0.255 4.776 4.527 -0.010 0.000 0.313 94 F C -0.204 175.620 175.800 0.040 0.000 1.091 94 F CA -1.049 56.984 58.000 0.054 0.000 0.915 94 F CB 1.199 40.209 39.000 0.017 0.000 1.208 94 F HN 0.195 nan 8.300 nan 0.000 0.453 95 V N 3.332 123.395 119.914 0.248 0.000 2.509 95 V HA 0.360 4.474 4.120 -0.010 0.000 0.297 95 V C 0.811 176.983 176.094 0.129 0.000 1.014 95 V CA 1.537 63.925 62.300 0.146 0.000 1.127 95 V CB 0.211 32.106 31.823 0.120 0.000 0.925 95 V HN 1.154 nan 8.190 nan 0.000 0.480 96 G N 4.370 113.221 108.800 0.086 0.000 2.141 96 G HA2 -0.045 3.909 3.960 -0.010 0.000 0.242 96 G HA3 -0.045 3.909 3.960 -0.010 0.000 0.242 96 G C 1.354 176.292 174.900 0.063 0.000 0.982 96 G CA 0.548 45.682 45.100 0.057 0.000 0.662 96 G HN 2.418 nan 8.290 nan 0.000 0.527 97 G N -0.671 108.189 108.800 0.100 0.000 2.196 97 G HA2 0.104 4.058 3.960 -0.010 0.000 0.268 97 G HA3 0.104 4.058 3.960 -0.010 0.000 0.268 97 G C 0.226 175.214 174.900 0.147 0.000 0.975 97 G CA 1.685 46.847 45.100 0.104 0.000 0.648 97 G HN 2.421 nan 8.290 nan 0.000 0.538 98 D N -1.985 118.488 120.400 0.121 0.000 2.692 98 D HA 0.779 5.413 4.640 -0.010 0.000 0.290 98 D C -0.436 175.684 176.300 -0.301 0.000 1.281 98 D CA 0.125 54.097 54.000 -0.045 0.000 0.804 98 D CB 0.733 41.487 40.800 -0.077 0.000 1.331 98 D HN 1.258 nan 8.370 nan 0.000 0.432 99 A N -0.137 122.334 122.820 -0.582 0.000 2.449 99 A HA 0.655 4.969 4.320 -0.010 0.000 0.302 99 A C -1.410 175.961 177.584 -0.356 0.000 1.048 99 A CA -0.808 50.881 52.037 -0.581 0.000 0.708 99 A CB 2.073 20.414 19.000 -1.098 0.000 1.274 99 A HN 0.621 nan 8.150 nan 0.000 0.410 100 V N 4.295 124.079 119.914 -0.216 0.000 2.266 100 V HA 0.285 4.399 4.120 -0.010 0.000 0.271 100 V C -0.423 175.612 176.094 -0.098 0.000 1.032 100 V CA -0.390 61.817 62.300 -0.154 0.000 0.806 100 V CB 0.810 32.564 31.823 -0.115 0.000 1.052 100 V HN 0.841 nan 8.190 nan 0.000 0.449 101 M N 3.307 122.855 119.600 -0.086 0.000 2.146 101 M HA 0.491 4.965 4.480 -0.010 0.000 0.357 101 M C -0.075 176.217 176.300 -0.013 0.000 1.261 101 M CA 0.105 55.389 55.300 -0.025 0.000 1.106 101 M CB 0.578 33.183 32.600 0.008 0.000 1.612 101 M HN 0.578 nan 8.290 nan 0.000 0.470 102 E N 1.869 122.065 120.200 -0.008 0.000 2.207 102 E HA 0.322 4.665 4.350 -0.010 0.000 0.270 102 E C -0.514 176.081 176.600 -0.007 0.000 0.927 102 E CA -0.782 55.612 56.400 -0.009 0.000 0.799 102 E CB 1.916 31.608 29.700 -0.012 0.000 1.172 102 E HN 0.504 nan 8.360 nan 0.000 0.404 103 R N 2.273 122.767 120.500 -0.011 0.000 2.502 103 R HA 0.025 4.359 4.340 -0.010 0.000 0.292 103 R C 0.566 176.857 176.300 -0.015 0.000 0.998 103 R CA 1.638 57.728 56.100 -0.016 0.000 1.056 103 R CB -0.207 30.082 30.300 -0.019 0.000 0.939 103 R HN 0.863 nan 8.270 nan 0.000 0.411 104 G N 2.436 111.226 108.800 -0.017 0.000 2.345 104 G HA2 -0.305 3.648 3.960 -0.010 0.000 0.218 104 G HA3 -0.305 3.648 3.960 -0.010 0.000 0.218 104 G C 0.148 175.039 174.900 -0.014 0.000 1.058 104 G CA -0.000 45.091 45.100 -0.014 0.000 0.632 104 G HN 0.955 nan 8.290 nan 0.000 0.508 105 A N 0.445 123.259 122.820 -0.010 0.000 2.507 105 A HA 0.581 4.895 4.320 -0.010 0.000 0.235 105 A C 0.606 178.178 177.584 -0.020 0.000 1.070 105 A CA 1.703 53.737 52.037 -0.005 0.000 0.768 105 A CB 0.204 19.206 19.000 0.004 0.000 1.011 105 A HN 0.917 nan 8.150 nan 0.000 0.502 106 T N 0.779 115.319 114.554 -0.023 0.000 2.855 106 T HA 0.554 4.898 4.350 -0.010 0.000 0.281 106 T C -0.122 174.521 174.700 -0.095 0.000 1.007 106 T CA 0.058 62.107 62.100 -0.084 0.000 1.009 106 T CB 0.654 69.466 68.868 -0.095 0.000 0.983 106 T HN 1.259 nan 8.240 nan 0.000 0.455 107 C N 1.832 121.002 119.300 -0.218 0.000 3.080 107 C HA 0.857 5.311 4.460 -0.010 0.000 0.307 107 C C -1.722 172.972 174.990 -0.494 0.000 1.311 107 C CA -1.195 57.719 59.018 -0.174 0.000 1.533 107 C CB 0.202 27.931 27.740 -0.018 0.000 1.970 107 C HN 0.832 nan 8.230 nan 0.000 0.467 108 Y N 1.129 121.309 120.300 -0.200 0.000 2.326 108 Y HA 0.547 5.091 4.550 -0.010 0.000 0.331 108 Y C 0.291 175.910 175.900 -0.469 0.000 0.962 108 Y CA -0.743 57.193 58.100 -0.273 0.000 1.167 108 Y CB 2.026 40.350 38.460 -0.226 0.000 1.148 108 Y HN 0.765 nan 8.280 nan 0.000 0.463 109 V N 0.908 120.619 119.914 -0.339 0.000 2.304 109 V HA 0.520 4.634 4.120 -0.010 0.000 0.269 109 V C -0.026 175.953 176.094 -0.192 0.000 1.036 109 V CA -0.417 61.632 62.300 -0.418 0.000 0.840 109 V CB 0.716 32.318 31.823 -0.368 0.000 1.036 109 V HN 0.757 nan 8.190 nan 0.000 0.466 110 T N 3.100 117.560 114.554 -0.157 0.000 2.934 110 T HA 0.506 4.850 4.350 -0.010 0.000 0.283 110 T C 1.004 175.775 174.700 0.119 0.000 1.005 110 T CA 0.383 62.449 62.100 -0.057 0.000 1.041 110 T CB 1.519 70.278 68.868 -0.182 0.000 1.042 110 T HN 1.070 nan 8.240 nan 0.000 0.505 111 T N 0.320 114.957 114.554 0.140 0.000 3.243 111 T HA 0.260 4.604 4.350 -0.010 0.000 0.264 111 T C -0.009 174.844 174.700 0.254 0.000 1.000 111 T CA -0.584 61.668 62.100 0.253 0.000 0.901 111 T CB -0.295 68.650 68.868 0.128 0.000 1.083 111 T HN 0.514 nan 8.240 nan 0.000 0.559 112 D N 3.050 123.568 120.400 0.197 0.000 2.365 112 D HA 0.279 4.913 4.640 -0.010 0.000 0.237 112 D C -2.396 173.861 176.300 -0.072 0.000 1.190 112 D CA -2.324 51.746 54.000 0.118 0.000 0.867 112 D CB 1.276 42.215 40.800 0.230 0.000 1.050 112 D HN 0.076 nan 8.370 nan 0.000 0.491 113 P HA 0.161 nan 4.420 nan 0.000 0.235 113 P C -0.546 176.602 177.300 -0.255 0.000 1.720 113 P CA 0.226 63.098 63.100 -0.381 0.000 1.003 113 P CB 0.314 31.912 31.700 -0.169 0.000 1.968 114 A N -0.941 121.735 122.820 -0.240 0.000 2.577 114 A HA 0.202 4.516 4.320 -0.010 0.000 0.195 114 A C 0.669 178.059 177.584 -0.323 0.000 1.407 114 A CA -0.109 51.791 52.037 -0.229 0.000 1.056 114 A CB -0.764 18.124 19.000 -0.186 0.000 1.165 114 A HN 0.193 nan 8.150 nan 0.000 0.472 115 F N 0.272 120.116 119.950 -0.177 0.000 2.639 115 F HA 0.424 4.945 4.527 -0.010 0.000 0.300 115 F C 2.062 177.822 175.800 -0.067 0.000 1.109 115 F CA 0.750 58.710 58.000 -0.067 0.000 1.335 115 F CB 0.649 39.663 39.000 0.024 0.000 1.014 115 F HN 0.303 nan 8.300 nan 0.000 0.537 116 A N 0.150 122.875 122.820 -0.157 0.000 1.855 116 A HA -0.160 4.154 4.320 -0.010 0.000 0.215 116 A C 1.791 179.373 177.584 -0.003 0.000 1.191 116 A CA 2.149 54.141 52.037 -0.076 0.000 0.613 116 A CB -0.570 18.286 19.000 -0.240 0.000 0.829 116 A HN 0.281 nan 8.150 nan 0.000 0.442 117 D N 0.216 120.581 120.400 -0.058 0.000 2.117 117 D HA -0.022 4.612 4.640 -0.010 0.000 0.198 117 D C 0.738 177.030 176.300 -0.014 0.000 0.982 117 D CA 1.442 55.415 54.000 -0.045 0.000 0.828 117 D CB -0.063 40.694 40.800 -0.071 0.000 0.967 117 D HN 0.681 nan 8.370 nan 0.000 0.464 118 K N 0.061 120.461 120.400 -0.000 0.000 2.206 118 K HA 0.698 5.011 4.320 -0.010 0.000 0.264 118 K C -0.235 176.502 176.600 0.228 0.000 0.967 118 K CA -0.980 55.352 56.287 0.074 0.000 0.844 118 K CB 2.118 34.620 32.500 0.002 0.000 1.099 118 K HN -0.025 nan 8.250 nan 0.000 0.441 119 G N 2.198 111.177 108.800 0.299 0.000 2.719 119 G HA2 0.348 4.301 3.960 -0.010 0.000 0.284 119 G HA3 0.348 4.301 3.960 -0.010 0.000 0.284 119 G C -0.568 174.693 174.900 0.601 0.000 1.488 119 G CA -0.626 44.789 45.100 0.525 0.000 1.139 119 G HN 0.659 nan 8.290 nan 0.000 0.552 120 T N -0.854 113.989 114.554 0.481 0.000 2.897 120 T HA 0.376 4.719 4.350 -0.010 0.000 0.278 120 T C 1.583 176.460 174.700 0.294 0.000 0.981 120 T CA -0.502 61.784 62.100 0.311 0.000 0.973 120 T CB 1.804 70.812 68.868 0.234 0.000 1.092 120 T HN 0.591 nan 8.240 nan 0.000 0.543 121 K N 0.187 120.669 120.400 0.136 0.000 2.209 121 K HA -0.113 4.200 4.320 -0.010 0.000 0.204 121 K C 0.933 177.651 176.600 0.197 0.000 1.048 121 K CA 1.417 57.770 56.287 0.110 0.000 0.940 121 K CB -0.235 32.281 32.500 0.026 0.000 0.729 121 K HN 0.486 nan 8.250 nan 0.000 0.451 122 D N 0.842 121.358 120.400 0.194 0.000 2.162 122 D HA -0.024 4.610 4.640 -0.010 0.000 0.203 122 D C 0.258 176.696 176.300 0.230 0.000 0.967 122 D CA 1.024 55.146 54.000 0.203 0.000 0.840 122 D CB 0.270 41.172 40.800 0.170 0.000 0.972 122 D HN 0.188 nan 8.370 nan 0.000 0.482 123 K N -0.400 120.140 120.400 0.233 0.000 2.550 123 K HA 0.364 4.677 4.320 -0.010 0.000 0.252 123 K C -1.569 175.212 176.600 0.300 0.000 0.943 123 K CA -0.543 55.807 56.287 0.105 0.000 0.806 123 K CB 1.645 34.104 32.500 -0.068 0.000 1.289 123 K HN -0.073 nan 8.250 nan 0.000 0.435 124 F N 0.550 120.613 119.950 0.188 0.000 2.950 124 F HA 0.556 5.077 4.527 -0.010 0.000 0.327 124 F C -1.727 174.210 175.800 0.227 0.000 1.197 124 F CA -1.234 56.922 58.000 0.261 0.000 0.954 124 F CB 0.569 39.814 39.000 0.408 0.000 1.442 124 F HN 0.355 nan 8.300 nan 0.000 0.509 125 Y N 1.747 122.291 120.300 0.407 0.000 2.446 125 Y HA 0.797 5.340 4.550 -0.010 0.000 0.338 125 Y C -1.352 174.713 175.900 0.275 0.000 1.055 125 Y CA -2.444 55.795 58.100 0.232 0.000 1.101 125 Y CB 1.440 40.008 38.460 0.180 0.000 1.221 125 Y HN 0.601 nan 8.280 nan 0.000 0.460 126 I N 5.754 126.148 120.570 -0.293 0.000 2.500 126 I HA 0.165 4.329 4.170 -0.010 0.000 0.286 126 I C -0.348 175.405 176.117 -0.606 0.000 1.063 126 I CA -0.641 60.448 61.300 -0.351 0.000 1.062 126 I CB 1.927 39.916 38.000 -0.019 0.000 1.223 126 I HN 0.717 nan 8.210 nan 0.000 0.435 127 D N 5.554 125.569 120.400 -0.641 0.000 2.338 127 D HA -0.163 4.471 4.640 -0.010 0.000 0.239 127 D C -0.130 176.183 176.300 0.021 0.000 1.095 127 D CA 0.214 53.972 54.000 -0.403 0.000 0.888 127 D CB 0.054 40.718 40.800 -0.228 0.000 0.899 127 D HN 0.262 nan 8.370 nan 0.000 0.525 128 Y N 2.027 122.261 120.300 -0.109 0.000 2.367 128 Y HA 0.202 4.746 4.550 -0.010 0.000 0.342 128 Y C 1.275 177.180 175.900 0.008 0.000 0.979 128 Y CA -0.974 57.105 58.100 -0.035 0.000 1.161 128 Y CB 1.245 39.681 38.460 -0.040 0.000 1.155 128 Y HN -0.205 nan 8.280 nan 0.000 0.503 129 Q N 3.266 122.945 119.800 -0.202 0.000 2.046 129 Q HA -0.228 4.106 4.340 -0.010 0.000 0.200 129 Q C 1.371 177.152 176.000 -0.365 0.000 0.975 129 Q CA 1.478 57.165 55.803 -0.194 0.000 0.836 129 Q CB -0.204 28.473 28.738 -0.101 0.000 0.896 129 Q HN 0.804 nan 8.270 nan 0.000 0.428 130 N N 0.879 119.124 118.700 -0.758 0.000 2.635 130 N HA -0.128 4.606 4.740 -0.010 0.000 0.191 130 N C 1.754 177.011 175.510 -0.422 0.000 1.155 130 N CA -0.184 52.501 53.050 -0.607 0.000 0.927 130 N CB 0.078 38.165 38.487 -0.666 0.000 0.976 130 N HN 0.061 nan 8.380 nan 0.000 0.448 131 L N 1.027 122.022 121.223 -0.380 0.000 2.034 131 L HA -0.257 4.077 4.340 -0.010 0.000 0.217 131 L C 2.071 178.941 176.870 -0.001 0.000 1.077 131 L CA 1.837 56.642 54.840 -0.058 0.000 0.769 131 L CB -0.958 41.109 42.059 0.013 0.000 0.890 131 L HN 0.039 nan 8.230 nan 0.000 0.435 132 S N -0.656 115.050 115.700 0.011 0.000 2.387 132 S HA -0.216 4.248 4.470 -0.010 0.000 0.230 132 S C 1.882 176.578 174.600 0.161 0.000 1.035 132 S CA 1.705 59.992 58.200 0.145 0.000 1.014 132 S CB -0.349 62.983 63.200 0.220 0.000 0.836 132 S HN 0.513 nan 8.310 nan 0.000 0.466 133 K N 0.550 120.982 120.400 0.054 0.000 2.305 133 K HA 0.101 4.415 4.320 -0.010 0.000 0.199 133 K C 1.670 178.300 176.600 0.051 0.000 1.047 133 K CA 0.520 56.830 56.287 0.039 0.000 0.976 133 K CB 0.065 32.563 32.500 -0.003 0.000 0.765 133 K HN 0.234 nan 8.250 nan 0.000 0.474 134 V N 1.307 121.257 119.914 0.060 0.000 2.951 134 V HA -0.053 4.060 4.120 -0.010 0.000 0.255 134 V C 1.055 177.188 176.094 0.066 0.000 1.088 134 V CA 0.432 62.781 62.300 0.082 0.000 1.109 134 V CB -0.242 31.668 31.823 0.145 0.000 0.724 134 V HN 0.047 nan 8.190 nan 0.000 0.471 135 V N -1.330 118.620 119.914 0.060 0.000 2.881 135 V HA 0.745 4.859 4.120 -0.010 0.000 0.316 135 V C -0.445 175.672 176.094 0.038 0.000 1.070 135 V CA -1.035 61.285 62.300 0.033 0.000 0.976 135 V CB 2.019 33.843 31.823 0.002 0.000 1.038 135 V HN 0.246 nan 8.190 nan 0.000 0.446 136 R N 1.706 122.209 120.500 0.005 0.000 2.837 136 R HA 0.601 4.935 4.340 -0.010 0.000 0.271 136 R C -2.954 173.326 176.300 -0.034 0.000 0.993 136 R CA -2.103 54.001 56.100 0.008 0.000 0.931 136 R CB 2.603 32.905 30.300 0.004 0.000 1.206 136 R HN 0.544 nan 8.270 nan 0.000 0.474 137 P HA 0.010 nan 4.420 nan 0.000 0.260 137 P C 0.273 177.529 177.300 -0.073 0.000 1.185 137 P CA 1.200 64.272 63.100 -0.046 0.000 0.763 137 P CB 0.645 32.333 31.700 -0.019 0.000 0.776 138 G N 2.919 111.655 108.800 -0.107 0.000 2.376 138 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.208 138 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.208 138 G C 0.208 174.893 174.900 -0.359 0.000 1.032 138 G CA -0.486 44.508 45.100 -0.177 0.000 0.641 138 G HN 0.563 nan 8.290 nan 0.000 0.503 139 N N 0.694 119.232 118.700 -0.269 0.000 2.454 139 N HA 0.441 5.175 4.740 -0.010 0.000 0.254 139 N C -0.432 174.932 175.510 -0.244 0.000 1.228 139 N CA 0.055 52.927 53.050 -0.296 0.000 0.900 139 N CB 0.357 38.779 38.487 -0.108 0.000 1.089 139 N HN 0.311 nan 8.380 nan 0.000 0.449 140 Y N 1.013 121.324 120.300 0.018 0.000 2.354 140 Y HA 0.457 5.001 4.550 -0.010 0.000 0.322 140 Y C 0.439 176.354 175.900 0.024 0.000 1.253 140 Y CA -0.645 57.420 58.100 -0.058 0.000 1.272 140 Y CB 0.717 39.041 38.460 -0.228 0.000 1.255 140 Y HN 0.256 nan 8.280 nan 0.000 0.500 141 I N 2.473 123.128 120.570 0.141 0.000 2.418 141 I HA 0.230 4.394 4.170 -0.010 0.000 0.287 141 I C -1.409 174.769 176.117 0.101 0.000 1.008 141 I CA -0.888 60.518 61.300 0.176 0.000 1.104 141 I CB 1.046 39.121 38.000 0.124 0.000 1.264 141 I HN 0.425 nan 8.210 nan 0.000 0.438 142 Y N 6.454 126.812 120.300 0.097 0.000 2.350 142 Y HA 0.438 4.982 4.550 -0.010 0.000 0.340 142 Y C 0.203 176.150 175.900 0.078 0.000 1.006 142 Y CA -0.710 57.431 58.100 0.070 0.000 1.166 142 Y CB 0.795 39.291 38.460 0.059 0.000 1.168 142 Y HN 0.238 nan 8.280 nan 0.000 0.502 143 I N 3.302 123.977 120.570 0.175 0.000 2.441 143 I HA 0.191 4.355 4.170 -0.010 0.000 0.295 143 I C -0.267 175.923 176.117 0.121 0.000 0.994 143 I CA -0.852 60.538 61.300 0.151 0.000 1.144 143 I CB 1.397 39.479 38.000 0.137 0.000 1.314 143 I HN 0.682 nan 8.210 nan 0.000 0.445 144 D N 5.606 126.081 120.400 0.126 0.000 4.044 144 D HA -0.204 4.430 4.640 -0.010 0.000 0.242 144 D C 0.006 176.358 176.300 0.088 0.000 1.076 144 D CA 0.458 54.527 54.000 0.114 0.000 1.171 144 D CB -0.476 40.404 40.800 0.133 0.000 0.866 144 D HN 0.725 nan 8.370 nan 0.000 0.413 145 D N 2.276 122.736 120.400 0.100 0.000 2.733 145 D HA -0.146 4.488 4.640 -0.010 0.000 0.228 145 D C 1.378 177.720 176.300 0.070 0.000 1.182 145 D CA 2.458 56.505 54.000 0.078 0.000 0.620 145 D CB -1.416 39.419 40.800 0.059 0.000 1.027 145 D HN 1.283 nan 8.370 nan 0.000 0.415 146 G N -1.195 107.676 108.800 0.118 0.000 2.153 146 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.252 146 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.252 146 G C 1.144 176.091 174.900 0.078 0.000 0.994 146 G CA 0.461 45.670 45.100 0.182 0.000 0.698 146 G HN 0.536 nan 8.290 nan 0.000 0.521 147 I N -0.942 119.613 120.570 -0.025 0.000 2.270 147 I HA 0.199 4.363 4.170 -0.010 0.000 0.239 147 I C 1.377 177.372 176.117 -0.202 0.000 1.080 147 I CA 0.530 61.722 61.300 -0.179 0.000 1.383 147 I CB -0.010 37.752 38.000 -0.397 0.000 1.097 147 I HN 0.255 nan 8.210 nan 0.000 0.420 148 L N 2.140 123.272 121.223 -0.152 0.000 2.275 148 L HA 0.492 4.826 4.340 -0.010 0.000 0.288 148 L C -0.646 176.169 176.870 -0.091 0.000 1.046 148 L CA 0.029 54.816 54.840 -0.088 0.000 0.805 148 L CB 0.672 42.747 42.059 0.027 0.000 1.193 148 L HN -0.024 nan 8.230 nan 0.000 0.426 149 I N 6.198 126.666 120.570 -0.171 0.000 2.433 149 I HA 0.377 4.541 4.170 -0.010 0.000 0.292 149 I C -0.867 175.139 176.117 -0.185 0.000 1.001 149 I CA -0.712 60.410 61.300 -0.297 0.000 1.119 149 I CB 1.736 39.389 38.000 -0.577 0.000 1.289 149 I HN 0.483 nan 8.210 nan 0.000 0.438 150 L N 5.607 126.764 121.223 -0.109 0.000 2.322 150 L HA 0.488 4.822 4.340 -0.010 0.000 0.281 150 L C -0.295 176.608 176.870 0.055 0.000 1.014 150 L CA -0.559 54.267 54.840 -0.023 0.000 0.815 150 L CB 1.724 43.796 42.059 0.021 0.000 1.247 150 L HN 0.598 nan 8.230 nan 0.000 0.421 151 Q N 2.204 122.055 119.800 0.086 0.000 2.303 151 Q HA 0.372 4.706 4.340 -0.010 0.000 0.257 151 Q C -1.004 175.009 176.000 0.021 0.000 0.941 151 Q CA -0.657 55.251 55.803 0.174 0.000 0.931 151 Q CB 1.897 30.774 28.738 0.233 0.000 1.215 151 Q HN 0.487 nan 8.270 nan 0.000 0.437 152 V N 5.316 125.218 119.914 -0.020 0.000 2.479 152 V HA -0.045 4.069 4.120 -0.010 0.000 0.281 152 V C 0.775 176.822 176.094 -0.078 0.000 1.031 152 V CA 0.098 62.351 62.300 -0.078 0.000 1.038 152 V CB 1.180 32.947 31.823 -0.094 0.000 0.981 152 V HN 0.891 nan 8.190 nan 0.000 0.478 153 Q N 2.980 122.724 119.800 -0.093 0.000 2.226 153 Q HA 0.158 4.492 4.340 -0.010 0.000 0.199 153 Q C 0.843 176.811 176.000 -0.053 0.000 0.945 153 Q CA 1.000 56.762 55.803 -0.068 0.000 0.861 153 Q CB 0.571 29.264 28.738 -0.075 0.000 0.953 153 Q HN 0.939 nan 8.270 nan 0.000 0.490 154 S N -1.325 114.333 115.700 -0.071 0.000 2.636 154 S HA 0.355 4.818 4.470 -0.010 0.000 0.266 154 S C -0.799 173.764 174.600 -0.062 0.000 1.147 154 S CA -0.964 57.224 58.200 -0.020 0.000 0.815 154 S CB 1.287 64.497 63.200 0.018 0.000 1.119 154 S HN 0.178 nan 8.310 nan 0.000 0.470 155 H N 0.153 119.218 119.070 -0.007 0.000 2.544 155 H HA 0.496 5.046 4.556 -0.010 0.000 0.365 155 H C 0.408 175.752 175.328 0.027 0.000 1.268 155 H CA -0.223 55.827 56.048 0.003 0.000 1.400 155 H CB 0.997 30.758 29.762 -0.002 0.000 1.538 155 H HN 0.730 nan 8.280 nan 0.000 0.597 156 E N 0.112 120.414 120.200 0.171 0.000 2.441 156 E HA 0.061 4.404 4.350 -0.010 0.000 0.207 156 E C -0.275 176.379 176.600 0.089 0.000 0.803 156 E CA 0.443 56.916 56.400 0.121 0.000 1.240 156 E CB 0.874 30.650 29.700 0.127 0.000 1.233 156 E HN 0.721 nan 8.360 nan 0.000 0.590 157 D N -0.952 119.512 120.400 0.107 0.000 3.057 157 D HA 0.087 4.721 4.640 -0.010 0.000 0.328 157 D C -0.296 176.061 176.300 0.096 0.000 1.317 157 D CA -0.632 53.409 54.000 0.070 0.000 0.973 157 D CB 0.250 41.071 40.800 0.035 0.000 1.424 157 D HN -0.202 nan 8.370 nan 0.000 0.569 158 E N -0.635 119.591 120.200 0.043 0.000 2.422 158 E HA 0.149 4.493 4.350 -0.010 0.000 0.267 158 E C -0.087 176.546 176.600 0.055 0.000 1.466 158 E CA 0.324 56.744 56.400 0.034 0.000 1.767 158 E CB -0.107 29.588 29.700 -0.008 0.000 1.471 158 E HN 0.355 nan 8.360 nan 0.000 0.446 159 Q N -1.325 118.525 119.800 0.083 0.000 1.692 159 Q HA 0.059 4.393 4.340 -0.010 0.000 0.181 159 Q C -0.650 175.375 176.000 0.041 0.000 0.663 159 Q CA 0.245 56.083 55.803 0.059 0.000 0.747 159 Q CB 1.338 30.104 28.738 0.045 0.000 1.202 159 Q HN 0.131 nan 8.270 nan 0.000 0.392 160 T N 0.750 115.333 114.554 0.048 0.000 2.893 160 T HA 0.685 5.029 4.350 -0.010 0.000 0.291 160 T C -0.808 173.879 174.700 -0.021 0.000 1.028 160 T CA -0.471 61.633 62.100 0.007 0.000 0.995 160 T CB 1.910 70.782 68.868 0.008 0.000 1.051 160 T HN 0.011 nan 8.240 nan 0.000 0.470 161 L N 1.530 122.700 121.223 -0.089 0.000 2.362 161 L HA 0.546 4.880 4.340 -0.010 0.000 0.271 161 L C 0.155 176.899 176.870 -0.210 0.000 1.002 161 L CA -0.898 53.827 54.840 -0.192 0.000 0.818 161 L CB 2.138 44.038 42.059 -0.264 0.000 1.298 161 L HN 0.643 nan 8.230 nan 0.000 0.420 162 E N 1.476 121.531 120.200 -0.241 0.000 2.259 162 E HA 0.418 4.762 4.350 -0.010 0.000 0.281 162 E C -1.626 174.776 176.600 -0.330 0.000 1.027 162 E CA -0.449 55.687 56.400 -0.439 0.000 0.838 162 E CB 1.146 30.696 29.700 -0.250 0.000 1.066 162 E HN 0.563 nan 8.360 nan 0.000 0.401 163 C N 3.480 122.554 119.300 -0.376 0.000 2.551 163 C HA 0.306 4.760 4.460 -0.010 0.000 0.332 163 C C -0.135 174.757 174.990 -0.164 0.000 1.139 163 C CA -0.757 58.132 59.018 -0.215 0.000 1.328 163 C CB 1.452 29.084 27.740 -0.179 0.000 1.903 163 C HN 0.695 nan 8.230 nan 0.000 0.459 164 T N 2.769 117.266 114.554 -0.095 0.000 2.851 164 T HA 0.287 4.631 4.350 -0.010 0.000 0.298 164 T C 0.205 174.879 174.700 -0.042 0.000 0.977 164 T CA 0.018 62.082 62.100 -0.060 0.000 1.126 164 T CB 0.523 69.372 68.868 -0.032 0.000 0.916 164 T HN 0.471 nan 8.240 nan 0.000 0.529 165 V N 5.039 124.931 119.914 -0.036 0.000 2.408 165 V HA 0.154 4.268 4.120 -0.010 0.000 0.267 165 V C 1.706 177.777 176.094 -0.038 0.000 1.047 165 V CA -0.244 62.041 62.300 -0.025 0.000 0.937 165 V CB 0.680 32.501 31.823 -0.002 0.000 0.999 165 V HN 1.158 nan 8.190 nan 0.000 0.472 166 T N 1.218 115.732 114.554 -0.067 0.000 3.067 166 T HA 0.067 4.411 4.350 -0.010 0.000 0.257 166 T C 0.503 175.158 174.700 -0.076 0.000 1.105 166 T CA 0.483 62.532 62.100 -0.084 0.000 1.104 166 T CB -0.376 68.402 68.868 -0.151 0.000 0.925 166 T HN 0.804 nan 8.240 nan 0.000 0.498 167 N N -0.518 118.145 118.700 -0.062 0.000 2.331 167 N HA 0.432 5.166 4.740 -0.010 0.000 0.280 167 N C -1.551 173.956 175.510 -0.005 0.000 1.155 167 N CA -0.871 52.154 53.050 -0.041 0.000 0.822 167 N CB 1.794 40.244 38.487 -0.062 0.000 1.619 167 N HN -0.109 nan 8.380 nan 0.000 0.476 168 S N 0.563 116.268 115.700 0.008 0.000 2.565 168 S HA 0.301 4.764 4.470 -0.010 0.000 0.276 168 S C -0.786 173.875 174.600 0.102 0.000 1.326 168 S CA 0.029 58.246 58.200 0.028 0.000 1.045 168 S CB -0.081 63.122 63.200 0.005 0.000 0.918 168 S HN 0.760 nan 8.310 nan 0.000 0.505 169 H N -0.013 119.028 119.070 -0.047 0.000 3.016 169 H HA 0.202 4.752 4.556 -0.010 0.000 0.289 169 H C -1.376 173.915 175.328 -0.062 0.000 1.224 169 H CA -0.359 55.661 56.048 -0.046 0.000 1.485 169 H CB 0.198 29.940 29.762 -0.033 0.000 1.999 169 H HN 0.531 nan 8.280 nan 0.000 0.511 170 T N 5.942 120.082 114.554 -0.689 0.000 2.771 170 T HA 0.478 4.822 4.350 -0.010 0.000 0.291 170 T C 0.345 174.714 174.700 -0.551 0.000 0.954 170 T CA -0.422 61.381 62.100 -0.495 0.000 1.045 170 T CB -0.091 68.577 68.868 -0.334 0.000 0.917 170 T HN 0.483 nan 8.240 nan 0.000 0.484 171 I N -0.010 120.377 120.570 -0.305 0.000 2.441 171 I HA 0.710 4.874 4.170 -0.010 0.000 0.295 171 I C 0.159 176.190 176.117 -0.143 0.000 0.994 171 I CA -0.711 60.496 61.300 -0.154 0.000 1.144 171 I CB 1.818 39.765 38.000 -0.089 0.000 1.314 171 I HN 0.370 nan 8.210 nan 0.000 0.445 172 S N 3.029 118.733 115.700 0.007 0.000 2.566 172 S HA 0.262 4.726 4.470 -0.010 0.000 0.277 172 S C -0.356 174.417 174.600 0.288 0.000 1.150 172 S CA -0.543 57.714 58.200 0.095 0.000 1.032 172 S CB 0.384 63.605 63.200 0.036 0.000 1.157 172 S HN 0.693 nan 8.310 nan 0.000 0.507 173 D N 0.950 121.480 120.400 0.217 0.000 2.399 173 D HA 0.224 4.857 4.640 -0.010 0.000 0.241 173 D C 0.041 176.406 176.300 0.108 0.000 1.133 173 D CA 0.476 54.553 54.000 0.128 0.000 0.890 173 D CB 0.096 40.918 40.800 0.037 0.000 1.201 173 D HN 0.385 nan 8.370 nan 0.000 0.432 174 R N 0.471 120.997 120.500 0.044 0.000 3.333 174 R HA -0.196 4.138 4.340 -0.010 0.000 0.256 174 R C -0.472 175.938 176.300 0.183 0.000 1.010 174 R CA 0.299 56.462 56.100 0.106 0.000 0.680 174 R CB -1.061 29.355 30.300 0.193 0.000 1.102 174 R HN 0.243 nan 8.270 nan 0.000 0.440 175 R N 0.362 120.947 120.500 0.142 0.000 2.491 175 R HA 0.175 4.508 4.340 -0.010 0.000 0.283 175 R C 1.056 177.429 176.300 0.122 0.000 1.072 175 R CA 0.184 56.373 56.100 0.149 0.000 1.048 175 R CB 0.344 30.725 30.300 0.135 0.000 0.983 175 R HN 0.336 nan 8.270 nan 0.000 0.450 176 G N 1.208 110.087 108.800 0.133 0.000 2.343 176 G HA2 0.212 4.166 3.960 -0.010 0.000 0.254 176 G HA3 0.212 4.166 3.960 -0.010 0.000 0.254 176 G C -0.305 174.665 174.900 0.118 0.000 1.277 176 G CA -0.417 44.752 45.100 0.114 0.000 0.909 176 G HN 0.399 nan 8.290 nan 0.000 0.502 177 V N 3.783 123.754 119.914 0.095 0.000 2.481 177 V HA 0.519 4.633 4.120 -0.010 0.000 0.286 177 V C -0.777 175.370 176.094 0.089 0.000 1.042 177 V CA -1.145 61.226 62.300 0.119 0.000 0.928 177 V CB 1.392 33.292 31.823 0.129 0.000 0.986 177 V HN 0.685 nan 8.190 nan 0.000 0.462 178 N N 6.168 124.945 118.700 0.129 0.000 2.346 178 N HA 0.495 5.229 4.740 -0.010 0.000 0.289 178 N C -1.295 174.245 175.510 0.051 0.000 1.027 178 N CA -0.250 52.833 53.050 0.056 0.000 0.864 178 N CB 2.194 40.696 38.487 0.025 0.000 1.370 178 N HN 0.620 nan 8.380 nan 0.000 0.481 179 L N 3.327 124.554 121.223 0.006 0.000 2.295 179 L HA 0.433 4.766 4.340 -0.010 0.000 0.281 179 L C -2.194 174.654 176.870 -0.037 0.000 1.018 179 L CA -1.641 53.218 54.840 0.031 0.000 0.841 179 L CB 1.333 43.419 42.059 0.045 0.000 1.218 179 L HN 0.205 nan 8.230 nan 0.000 0.424 180 P HA 0.247 nan 4.420 nan 0.000 0.282 180 P C 0.812 178.085 177.300 -0.045 0.000 1.262 180 P CA 0.022 63.061 63.100 -0.101 0.000 0.773 180 P CB 1.386 32.981 31.700 -0.175 0.000 0.879 181 G N 2.273 111.036 108.800 -0.063 0.000 2.168 181 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.263 181 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.263 181 G C 0.682 175.560 174.900 -0.037 0.000 0.977 181 G CA 0.133 45.193 45.100 -0.067 0.000 0.659 181 G HN 0.577 nan 8.290 nan 0.000 0.533 182 C N 0.685 119.972 119.300 -0.021 0.000 2.524 182 C HA 0.337 4.790 4.460 -0.010 0.000 0.301 182 C C 1.535 176.526 174.990 0.002 0.000 1.296 182 C CA -0.020 58.999 59.018 0.002 0.000 1.683 182 C CB -1.040 26.715 27.740 0.024 0.000 1.764 182 C HN 0.675 nan 8.230 nan 0.000 0.597 183 D N 0.648 121.039 120.400 -0.015 0.000 2.931 183 D HA -0.168 4.466 4.640 -0.010 0.000 0.228 183 D C 0.386 176.681 176.300 -0.008 0.000 1.180 183 D CA 0.938 54.932 54.000 -0.010 0.000 0.784 183 D CB -0.806 39.994 40.800 0.000 0.000 1.093 183 D HN 0.489 nan 8.370 nan 0.000 0.421 184 V N -0.091 119.805 119.914 -0.030 0.000 2.484 184 V HA -0.002 4.112 4.120 -0.010 0.000 0.276 184 V C 0.701 176.738 176.094 -0.095 0.000 0.976 184 V CA -0.197 62.063 62.300 -0.066 0.000 1.141 184 V CB 0.399 32.114 31.823 -0.179 0.000 0.975 184 V HN 0.064 nan 8.190 nan 0.000 0.466 185 D N 5.133 125.526 120.400 -0.012 0.000 2.382 185 D HA 0.424 5.058 4.640 -0.010 0.000 0.259 185 D C -0.624 175.656 176.300 -0.034 0.000 1.224 185 D CA 0.280 54.279 54.000 -0.001 0.000 0.894 185 D CB 0.713 41.544 40.800 0.051 0.000 1.127 185 D HN 0.728 nan 8.370 nan 0.000 0.487 186 L N 4.905 126.082 121.223 -0.076 0.000 2.493 186 L HA 0.389 4.723 4.340 -0.010 0.000 0.265 186 L C -2.229 174.613 176.870 -0.048 0.000 0.954 186 L CA -1.985 52.803 54.840 -0.087 0.000 0.844 186 L CB 2.284 44.212 42.059 -0.218 0.000 1.302 186 L HN 0.320 nan 8.230 nan 0.000 0.405 187 P HA -0.131 nan 4.420 nan 0.000 0.252 187 P C 0.382 177.677 177.300 -0.008 0.000 1.126 187 P CA 0.584 63.684 63.100 -0.001 0.000 0.777 187 P CB 0.557 32.263 31.700 0.010 0.000 0.711 188 A N 3.898 126.719 122.820 0.002 0.000 1.978 188 A HA -0.094 4.220 4.320 -0.010 0.000 0.220 188 A C 1.051 178.647 177.584 0.019 0.000 1.170 188 A CA 1.561 53.604 52.037 0.010 0.000 0.636 188 A CB -0.043 18.966 19.000 0.017 0.000 0.810 188 A HN 0.474 nan 8.150 nan 0.000 0.448 189 V N 1.242 121.167 119.914 0.018 0.000 2.439 189 V HA 0.461 4.575 4.120 -0.010 0.000 0.277 189 V C 0.009 176.117 176.094 0.023 0.000 1.008 189 V CA -0.178 62.136 62.300 0.023 0.000 0.846 189 V CB 0.983 32.821 31.823 0.024 0.000 1.031 189 V HN 0.576 nan 8.190 nan 0.000 0.441 190 S N 5.382 121.096 115.700 0.023 0.000 2.603 190 S HA 0.621 5.084 4.470 -0.010 0.000 0.268 190 S C 1.554 176.176 174.600 0.037 0.000 1.317 190 S CA 0.151 58.366 58.200 0.026 0.000 1.012 190 S CB 1.802 65.013 63.200 0.019 0.000 0.926 190 S HN 1.558 nan 8.310 nan 0.000 0.539 191 A N 2.350 125.194 122.820 0.039 0.000 1.892 191 A HA -0.161 4.153 4.320 -0.010 0.000 0.218 191 A C 2.083 179.701 177.584 0.057 0.000 1.188 191 A CA 1.925 53.988 52.037 0.044 0.000 0.631 191 A CB -1.077 17.948 19.000 0.041 0.000 0.822 191 A HN 0.964 nan 8.150 nan 0.000 0.447 192 K N -0.153 120.285 120.400 0.063 0.000 2.113 192 K HA -0.181 4.132 4.320 -0.010 0.000 0.208 192 K C 1.391 178.056 176.600 0.108 0.000 1.047 192 K CA 1.589 57.928 56.287 0.087 0.000 0.928 192 K CB -0.291 32.259 32.500 0.084 0.000 0.716 192 K HN 0.466 nan 8.250 nan 0.000 0.446 193 D N 0.521 120.969 120.400 0.079 0.000 2.123 193 D HA -0.064 4.570 4.640 -0.010 0.000 0.200 193 D C 1.955 178.292 176.300 0.062 0.000 0.976 193 D CA 0.843 54.883 54.000 0.066 0.000 0.831 193 D CB -0.107 40.720 40.800 0.044 0.000 0.974 193 D HN 0.143 nan 8.370 nan 0.000 0.469 194 R N 0.600 121.135 120.500 0.059 0.000 2.105 194 R HA -0.096 4.238 4.340 -0.010 0.000 0.239 194 R C 2.342 178.695 176.300 0.087 0.000 1.135 194 R CA 0.660 56.794 56.100 0.057 0.000 0.967 194 R CB -0.338 29.990 30.300 0.048 0.000 0.861 194 R HN 0.092 nan 8.270 nan 0.000 0.442 195 V N 1.385 121.367 119.914 0.113 0.000 2.261 195 V HA -0.257 3.857 4.120 -0.010 0.000 0.246 195 V C 1.721 177.991 176.094 0.293 0.000 1.047 195 V CA 1.977 64.380 62.300 0.172 0.000 1.015 195 V CB -0.421 31.487 31.823 0.141 0.000 0.642 195 V HN 0.273 nan 8.190 nan 0.000 0.446 196 D N 0.005 120.557 120.400 0.254 0.000 2.117 196 D HA -0.132 4.502 4.640 -0.010 0.000 0.197 196 D C 2.166 178.477 176.300 0.018 0.000 0.987 196 D CA 1.282 55.380 54.000 0.164 0.000 0.829 196 D CB -0.222 40.624 40.800 0.076 0.000 0.961 196 D HN 0.336 nan 8.370 nan 0.000 0.460 197 L N 0.593 121.818 121.223 0.002 0.000 2.027 197 L HA -0.170 4.164 4.340 -0.010 0.000 0.206 197 L C 2.685 179.562 176.870 0.011 0.000 1.074 197 L CA 1.014 55.829 54.840 -0.041 0.000 0.745 197 L CB -0.483 41.559 42.059 -0.028 0.000 0.898 197 L HN 0.042 nan 8.230 nan 0.000 0.433 198 Q N 0.024 119.869 119.800 0.076 0.000 2.112 198 Q HA -0.289 4.045 4.340 -0.010 0.000 0.206 198 Q C 2.274 178.342 176.000 0.114 0.000 0.987 198 Q CA 2.149 58.003 55.803 0.085 0.000 0.858 198 Q CB -0.238 28.566 28.738 0.111 0.000 0.905 198 Q HN 0.463 nan 8.270 nan 0.000 0.420 199 F N 0.355 120.342 119.950 0.061 0.000 2.216 199 F HA -0.056 4.465 4.527 -0.010 0.000 0.300 199 F C 1.867 177.664 175.800 -0.004 0.000 1.085 199 F CA 1.753 59.806 58.000 0.089 0.000 1.326 199 F CB -0.557 38.554 39.000 0.185 0.000 1.027 199 F HN 0.103 nan 8.300 nan 0.000 0.497 200 G N 0.002 108.744 108.800 -0.096 0.000 2.402 200 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.216 200 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.216 200 G C 1.707 176.476 174.900 -0.218 0.000 1.162 200 G CA 1.109 46.072 45.100 -0.228 0.000 0.777 200 G HN 0.329 nan 8.290 nan 0.000 0.539 201 V N 0.701 120.532 119.914 -0.139 0.000 2.343 201 V HA -0.169 3.945 4.120 -0.010 0.000 0.247 201 V C 2.655 178.674 176.094 -0.124 0.000 1.051 201 V CA 2.169 64.404 62.300 -0.108 0.000 1.036 201 V CB -0.503 31.285 31.823 -0.060 0.000 0.654 201 V HN 0.450 nan 8.190 nan 0.000 0.451 202 E N -0.296 119.818 120.200 -0.144 0.000 2.051 202 E HA -0.219 4.125 4.350 -0.010 0.000 0.192 202 E C 2.374 178.856 176.600 -0.197 0.000 0.991 202 E CA 1.236 57.552 56.400 -0.141 0.000 0.799 202 E CB -0.124 29.513 29.700 -0.106 0.000 0.748 202 E HN 0.555 nan 8.360 nan 0.000 0.449 203 Q N -0.866 118.728 119.800 -0.343 0.000 2.245 203 Q HA 0.008 4.342 4.340 -0.010 0.000 0.201 203 Q C 1.061 176.939 176.000 -0.204 0.000 0.955 203 Q CA 1.035 56.649 55.803 -0.316 0.000 0.870 203 Q CB 0.702 29.135 28.738 -0.508 0.000 0.945 203 Q HN 0.402 nan 8.270 nan 0.000 0.461 204 G N 1.474 110.159 108.800 -0.192 0.000 2.356 204 G HA2 -0.205 3.748 3.960 -0.010 0.000 0.233 204 G HA3 -0.205 3.748 3.960 -0.010 0.000 0.233 204 G C 0.180 175.003 174.900 -0.129 0.000 1.105 204 G CA 0.108 45.127 45.100 -0.134 0.000 0.861 204 G HN 0.303 nan 8.290 nan 0.000 0.493 205 V N -2.269 117.554 119.914 -0.152 0.000 2.872 205 V HA 0.402 4.516 4.120 -0.010 0.000 0.307 205 V C 1.172 177.188 176.094 -0.129 0.000 1.072 205 V CA 0.705 62.918 62.300 -0.145 0.000 1.148 205 V CB 1.099 32.814 31.823 -0.180 0.000 0.954 205 V HN 0.211 nan 8.190 nan 0.000 0.490 206 D N 3.075 123.399 120.400 -0.125 0.000 2.213 206 D HA 0.121 4.755 4.640 -0.010 0.000 0.205 206 D C 0.726 176.959 176.300 -0.113 0.000 0.961 206 D CA 1.641 55.580 54.000 -0.102 0.000 0.853 206 D CB 0.331 41.081 40.800 -0.083 0.000 0.967 206 D HN 0.837 nan 8.370 nan 0.000 0.496 207 M N -0.729 118.764 119.600 -0.178 0.000 2.520 207 M HA 0.404 4.878 4.480 -0.010 0.000 0.280 207 M C -1.921 174.196 176.300 -0.304 0.000 1.232 207 M CA -0.858 54.325 55.300 -0.195 0.000 0.892 207 M CB 2.822 35.327 32.600 -0.160 0.000 1.728 207 M HN -0.407 nan 8.290 nan 0.000 0.475 208 I N 3.022 123.474 120.570 -0.197 0.000 2.339 208 I HA 0.374 4.538 4.170 -0.010 0.000 0.290 208 I C -1.160 174.953 176.117 -0.007 0.000 0.994 208 I CA -0.511 60.686 61.300 -0.173 0.000 1.191 208 I CB 1.021 38.967 38.000 -0.091 0.000 1.343 208 I HN 0.603 nan 8.210 nan 0.000 0.458 209 F N 4.998 124.922 119.950 -0.043 0.000 2.462 209 F HA 0.387 4.908 4.527 -0.011 0.000 0.354 209 F C 1.055 176.842 175.800 -0.022 0.000 1.192 209 F CA -1.295 56.691 58.000 -0.025 0.000 1.173 209 F CB -0.015 38.978 39.000 -0.011 0.000 1.402 209 F HN 0.468 nan 8.300 nan 0.000 0.595 210 A N 2.516 125.434 122.820 0.163 0.000 2.444 210 A HA 0.411 4.724 4.320 -0.010 0.000 0.273 210 A C 0.686 178.322 177.584 0.087 0.000 1.136 210 A CA -0.133 51.960 52.037 0.094 0.000 0.799 210 A CB -0.068 18.971 19.000 0.064 0.000 1.081 210 A HN 0.540 nan 8.150 nan 0.000 0.509 211 S N 1.127 116.892 115.700 0.109 0.000 2.592 211 S HA 0.445 4.909 4.470 -0.010 0.000 0.271 211 S C 0.121 174.839 174.600 0.196 0.000 1.326 211 S CA -0.145 58.131 58.200 0.127 0.000 1.024 211 S CB -0.205 63.132 63.200 0.228 0.000 0.921 211 S HN 0.730 nan 8.310 nan 0.000 0.527 212 F N 0.137 120.089 119.950 0.005 0.000 3.079 212 F HA -0.178 4.343 4.527 -0.010 0.000 0.274 212 F C 0.345 176.143 175.800 -0.003 0.000 0.940 212 F CA -0.129 57.868 58.000 -0.004 0.000 0.932 212 F CB -1.371 37.623 39.000 -0.010 0.000 0.891 212 F HN 0.351 nan 8.300 nan 0.000 0.722 213 I N 1.151 121.779 120.570 0.096 0.000 2.710 213 I HA -0.012 4.152 4.170 -0.010 0.000 0.286 213 I C 1.532 177.683 176.117 0.057 0.000 1.181 213 I CA 0.738 62.078 61.300 0.065 0.000 1.430 213 I CB 0.953 38.971 38.000 0.030 0.000 1.367 213 I HN 0.461 nan 8.210 nan 0.000 0.577 214 R N 3.107 123.640 120.500 0.055 0.000 2.568 214 R HA 0.235 4.568 4.340 -0.010 0.000 0.254 214 R C 0.067 176.384 176.300 0.029 0.000 0.925 214 R CA -0.139 55.989 56.100 0.047 0.000 1.025 214 R CB 0.470 30.810 30.300 0.066 0.000 1.428 214 R HN 0.613 nan 8.270 nan 0.000 0.573 215 S N -1.166 114.549 115.700 0.026 0.000 2.607 215 S HA 0.687 5.151 4.470 -0.010 0.000 0.273 215 S C 0.633 175.242 174.600 0.014 0.000 1.148 215 S CA -0.495 57.716 58.200 0.018 0.000 0.833 215 S CB 1.747 64.958 63.200 0.019 0.000 1.130 215 S HN 0.084 nan 8.310 nan 0.000 0.470 216 A N 0.881 123.706 122.820 0.010 0.000 1.877 216 A HA -0.031 4.282 4.320 -0.010 0.000 0.216 216 A C 1.936 179.526 177.584 0.010 0.000 1.186 216 A CA 1.827 53.868 52.037 0.008 0.000 0.620 216 A CB -1.354 17.648 19.000 0.004 0.000 0.822 216 A HN 1.005 nan 8.150 nan 0.000 0.443 217 E N -0.520 119.686 120.200 0.011 0.000 2.147 217 E HA -0.337 4.007 4.350 -0.010 0.000 0.199 217 E C 2.168 178.777 176.600 0.014 0.000 1.005 217 E CA 1.691 58.098 56.400 0.012 0.000 0.810 217 E CB -0.157 29.550 29.700 0.012 0.000 0.736 217 E HN 0.778 nan 8.360 nan 0.000 0.460 218 Q N -0.067 119.744 119.800 0.018 0.000 2.124 218 Q HA -0.151 4.183 4.340 -0.010 0.000 0.202 218 Q C 2.112 178.126 176.000 0.022 0.000 0.977 218 Q CA 1.744 57.561 55.803 0.022 0.000 0.850 218 Q CB 0.171 28.927 28.738 0.029 0.000 0.901 218 Q HN 0.244 nan 8.270 nan 0.000 0.429 219 V N 0.168 120.093 119.914 0.019 0.000 2.358 219 V HA -0.168 3.946 4.120 -0.010 0.000 0.246 219 V C 2.310 178.413 176.094 0.015 0.000 1.047 219 V CA 1.725 64.036 62.300 0.018 0.000 1.035 219 V CB -1.320 30.513 31.823 0.016 0.000 0.658 219 V HN 0.600 nan 8.190 nan 0.000 0.452 220 G N -0.035 108.773 108.800 0.013 0.000 2.446 220 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.217 220 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.217 220 G C 1.246 176.153 174.900 0.011 0.000 1.168 220 G CA 1.116 46.222 45.100 0.011 0.000 0.771 220 G HN 0.479 nan 8.290 nan 0.000 0.551 221 D N 0.032 120.440 120.400 0.013 0.000 2.190 221 D HA -0.099 4.535 4.640 -0.010 0.000 0.200 221 D C 2.711 179.020 176.300 0.014 0.000 0.992 221 D CA 0.767 54.776 54.000 0.014 0.000 0.854 221 D CB -0.148 40.662 40.800 0.017 0.000 0.936 221 D HN 0.261 nan 8.370 nan 0.000 0.462 222 V N 0.300 120.222 119.914 0.014 0.000 2.283 222 V HA -0.142 3.972 4.120 -0.010 0.000 0.243 222 V C 2.539 178.636 176.094 0.004 0.000 1.039 222 V CA 1.316 63.622 62.300 0.010 0.000 1.016 222 V CB -0.384 31.447 31.823 0.013 0.000 0.650 222 V HN 0.073 nan 8.190 nan 0.000 0.449 223 R N 0.118 120.620 120.500 0.005 0.000 2.096 223 R HA -0.162 4.171 4.340 -0.010 0.000 0.235 223 R C 2.422 178.723 176.300 0.002 0.000 1.127 223 R CA 1.569 57.669 56.100 0.001 0.000 0.968 223 R CB -0.171 30.131 30.300 0.003 0.000 0.861 223 R HN 0.416 nan 8.270 nan 0.000 0.440 224 K N -0.386 120.018 120.400 0.005 0.000 2.097 224 K HA -0.079 4.235 4.320 -0.010 0.000 0.205 224 K C 1.758 178.363 176.600 0.008 0.000 1.050 224 K CA 1.281 57.572 56.287 0.007 0.000 0.938 224 K CB -0.012 32.493 32.500 0.009 0.000 0.718 224 K HN 0.218 nan 8.250 nan 0.000 0.442 225 A N 0.712 123.537 122.820 0.008 0.000 2.066 225 A HA -0.023 4.291 4.320 -0.010 0.000 0.218 225 A C 1.895 179.483 177.584 0.007 0.000 1.157 225 A CA 0.713 52.757 52.037 0.011 0.000 0.670 225 A CB -0.286 18.723 19.000 0.014 0.000 0.804 225 A HN 0.244 nan 8.150 nan 0.000 0.453 226 L N -1.085 120.138 121.223 -0.001 0.000 2.275 226 L HA 0.125 4.459 4.340 -0.010 0.000 0.215 226 L C 1.494 178.361 176.870 -0.006 0.000 1.119 226 L CA 0.585 55.419 54.840 -0.010 0.000 0.790 226 L CB -0.802 41.246 42.059 -0.019 0.000 0.919 226 L HN 0.639 nan 8.230 nan 0.000 0.443 227 G N -0.476 108.324 108.800 -0.001 0.000 2.760 227 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.246 227 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.246 227 G C -2.237 172.661 174.900 -0.002 0.000 1.359 227 G CA -0.331 44.769 45.100 0.001 0.000 0.861 227 G HN 0.036 nan 8.290 nan 0.000 0.541 228 P HA 0.107 nan 4.420 nan 0.000 0.227 228 P C 1.740 179.037 177.300 -0.004 0.000 1.161 228 P CA 0.881 63.981 63.100 -0.001 0.000 0.788 228 P CB 0.154 31.855 31.700 0.002 0.000 0.822 229 K N -0.263 120.133 120.400 -0.007 0.000 2.148 229 K HA 0.033 4.347 4.320 -0.010 0.000 0.204 229 K C 1.492 178.080 176.600 -0.020 0.000 1.050 229 K CA 1.250 57.529 56.287 -0.012 0.000 0.942 229 K CB -0.696 31.796 32.500 -0.014 0.000 0.724 229 K HN 0.153 nan 8.250 nan 0.000 0.446 230 G N 1.710 110.497 108.800 -0.021 0.000 4.804 230 G HA2 0.077 4.031 3.960 -0.010 0.000 0.310 230 G HA3 0.077 4.031 3.960 -0.010 0.000 0.310 230 G C 0.895 175.783 174.900 -0.021 0.000 1.389 230 G CA -0.504 44.579 45.100 -0.028 0.000 1.106 230 G HN 0.234 nan 8.290 nan 0.000 0.595 231 R N -0.935 119.557 120.500 -0.014 0.000 2.153 231 R HA 0.072 4.405 4.340 -0.010 0.000 0.218 231 R C 0.643 176.939 176.300 -0.008 0.000 1.072 231 R CA 0.787 56.882 56.100 -0.008 0.000 0.990 231 R CB 0.057 30.355 30.300 -0.002 0.000 0.889 231 R HN 0.037 nan 8.270 nan 0.000 0.452 232 D N 1.230 121.624 120.400 -0.011 0.000 2.317 232 D HA 0.107 4.741 4.640 -0.010 0.000 0.211 232 D C 0.599 176.889 176.300 -0.016 0.000 0.966 232 D CA 0.477 54.471 54.000 -0.010 0.000 0.876 232 D CB 0.089 40.883 40.800 -0.010 0.000 0.927 232 D HN 0.236 nan 8.370 nan 0.000 0.519 233 I N 1.391 121.944 120.570 -0.027 0.000 2.556 233 I HA -0.001 4.163 4.170 -0.010 0.000 0.284 233 I C 0.929 177.030 176.117 -0.026 0.000 1.114 233 I CA -0.116 61.160 61.300 -0.039 0.000 1.418 233 I CB 0.678 38.642 38.000 -0.060 0.000 1.394 233 I HN -0.280 nan 8.210 nan 0.000 0.552 234 M N 6.365 125.951 119.600 -0.023 0.000 2.242 234 M HA 0.336 4.810 4.480 -0.010 0.000 0.344 234 M C -0.415 175.888 176.300 0.006 0.000 1.140 234 M CA 0.130 55.431 55.300 0.001 0.000 1.160 234 M CB 0.875 33.486 32.600 0.018 0.000 1.491 234 M HN 0.424 nan 8.290 nan 0.000 0.459 235 I N 3.892 124.480 120.570 0.030 0.000 2.428 235 I HA 0.248 4.412 4.170 -0.010 0.000 0.279 235 I C -0.737 175.429 176.117 0.080 0.000 1.040 235 I CA -0.478 60.849 61.300 0.044 0.000 1.171 235 I CB 0.810 38.826 38.000 0.026 0.000 1.312 235 I HN 0.434 nan 8.210 nan 0.000 0.470 236 I N 5.254 125.917 120.570 0.154 0.000 2.301 236 I HA 0.152 4.315 4.170 -0.010 0.000 0.292 236 I C 0.239 176.421 176.117 0.107 0.000 1.046 236 I CA -0.482 60.916 61.300 0.163 0.000 1.282 236 I CB 0.671 38.851 38.000 0.301 0.000 1.409 236 I HN 0.485 nan 8.210 nan 0.000 0.484 237 C N 6.734 126.058 119.300 0.040 0.000 2.482 237 C HA 0.186 4.639 4.460 -0.010 0.000 0.378 237 C C 1.054 176.023 174.990 -0.035 0.000 1.284 237 C CA -0.813 58.212 59.018 0.012 0.000 1.826 237 C CB -0.678 27.065 27.740 0.006 0.000 2.473 237 C HN 0.583 nan 8.230 nan 0.000 0.562 238 K N 3.910 124.282 120.400 -0.048 0.000 2.273 238 K HA 0.319 4.633 4.320 -0.010 0.000 0.287 238 K C -0.267 176.254 176.600 -0.132 0.000 1.089 238 K CA -0.156 56.062 56.287 -0.114 0.000 0.909 238 K CB 0.352 32.775 32.500 -0.129 0.000 1.123 238 K HN 0.519 nan 8.250 nan 0.000 0.473 239 I N 4.687 125.182 120.570 -0.125 0.000 2.347 239 I HA -0.016 4.148 4.170 -0.010 0.000 0.294 239 I C 0.991 177.006 176.117 -0.170 0.000 1.090 239 I CA 0.526 61.755 61.300 -0.118 0.000 1.314 239 I CB -0.159 37.789 38.000 -0.086 0.000 1.423 239 I HN 0.765 nan 8.210 nan 0.000 0.503 240 E N 4.663 124.723 120.200 -0.233 0.000 2.945 240 E HA 0.157 4.501 4.350 -0.010 0.000 0.196 240 E C -0.590 175.878 176.600 -0.219 0.000 0.965 240 E CA -0.537 55.672 56.400 -0.319 0.000 1.270 240 E CB 0.371 29.715 29.700 -0.593 0.000 1.045 240 E HN 0.607 nan 8.360 nan 0.000 0.474 241 N N -0.469 118.192 118.700 -0.064 0.000 2.774 241 N HA 0.098 4.832 4.740 -0.010 0.000 0.264 241 N C 0.274 175.824 175.510 0.066 0.000 1.415 241 N CA -0.727 52.365 53.050 0.069 0.000 0.815 241 N CB 0.715 39.323 38.487 0.202 0.000 1.514 241 N HN -0.023 nan 8.380 nan 0.000 0.523 242 H N -0.409 118.670 119.070 0.014 0.000 2.289 242 H HA -0.150 4.400 4.556 -0.010 0.000 0.296 242 H C 1.613 176.942 175.328 0.002 0.000 1.091 242 H CA 3.108 59.157 56.048 0.002 0.000 1.274 242 H CB 0.338 30.101 29.762 0.002 0.000 1.364 242 H HN 0.710 nan 8.280 nan 0.000 0.490 243 Q N -1.225 118.638 119.800 0.105 0.000 2.137 243 Q HA -0.004 4.330 4.340 -0.010 0.000 0.198 243 Q C 2.629 178.626 176.000 -0.006 0.000 0.960 243 Q CA 0.954 56.785 55.803 0.046 0.000 0.847 243 Q CB -0.403 28.385 28.738 0.084 0.000 0.915 243 Q HN 0.475 nan 8.270 nan 0.000 0.448 244 G N 1.698 110.501 108.800 0.005 0.000 2.503 244 G HA2 -0.265 3.688 3.960 -0.010 0.000 0.221 244 G HA3 -0.265 3.688 3.960 -0.010 0.000 0.221 244 G C 1.541 176.415 174.900 -0.044 0.000 1.131 244 G CA 1.324 46.416 45.100 -0.014 0.000 0.756 244 G HN 0.256 nan 8.290 nan 0.000 0.572 245 V N 0.175 120.045 119.914 -0.074 0.000 2.358 245 V HA -0.197 3.917 4.120 -0.010 0.000 0.246 245 V C 2.713 178.752 176.094 -0.091 0.000 1.047 245 V CA 2.140 64.385 62.300 -0.093 0.000 1.035 245 V CB -0.501 31.245 31.823 -0.128 0.000 0.658 245 V HN 0.457 nan 8.190 nan 0.000 0.452 246 Q N 0.184 119.918 119.800 -0.110 0.000 2.167 246 Q HA -0.168 4.166 4.340 -0.010 0.000 0.202 246 Q C 1.243 177.216 176.000 -0.046 0.000 0.970 246 Q CA 1.310 57.061 55.803 -0.085 0.000 0.855 246 Q CB 0.024 28.710 28.738 -0.087 0.000 0.911 246 Q HN 0.603 nan 8.270 nan 0.000 0.438 247 N N 0.454 119.134 118.700 -0.034 0.000 2.276 247 N HA 0.002 4.736 4.740 -0.010 0.000 0.212 247 N C 1.084 176.581 175.510 -0.022 0.000 1.127 247 N CA -0.005 53.032 53.050 -0.020 0.000 0.834 247 N CB 0.245 38.728 38.487 -0.007 0.000 1.014 247 N HN 0.223 nan 8.380 nan 0.000 0.491 248 I N 1.406 121.957 120.570 -0.031 0.000 2.185 248 I HA -0.328 3.836 4.170 -0.010 0.000 0.246 248 I C 1.445 177.549 176.117 -0.022 0.000 1.088 248 I CA 1.708 62.991 61.300 -0.029 0.000 1.347 248 I CB -0.029 37.950 38.000 -0.037 0.000 1.041 248 I HN 0.083 nan 8.210 nan 0.000 0.415 249 D N 0.144 120.531 120.400 -0.022 0.000 2.108 249 D HA -0.210 4.424 4.640 -0.010 0.000 0.190 249 D C 2.371 178.662 176.300 -0.015 0.000 0.995 249 D CA 2.374 56.362 54.000 -0.020 0.000 0.834 249 D CB -0.501 40.286 40.800 -0.021 0.000 0.967 249 D HN 0.559 nan 8.370 nan 0.000 0.446 250 S N 0.196 115.888 115.700 -0.013 0.000 2.428 250 S HA -0.049 4.415 4.470 -0.010 0.000 0.230 250 S C 2.314 176.910 174.600 -0.005 0.000 1.014 250 S CA 0.317 58.512 58.200 -0.009 0.000 0.957 250 S CB -0.472 62.724 63.200 -0.007 0.000 0.784 250 S HN 0.250 nan 8.310 nan 0.000 0.499 251 I N 1.393 121.959 120.570 -0.006 0.000 2.202 251 I HA -0.105 4.059 4.170 -0.010 0.000 0.242 251 I C 2.407 178.523 176.117 -0.003 0.000 1.091 251 I CA 1.185 62.483 61.300 -0.003 0.000 1.368 251 I CB -0.392 37.604 38.000 -0.006 0.000 1.058 251 I HN 0.261 nan 8.210 nan 0.000 0.410 252 I N 0.713 121.279 120.570 -0.007 0.000 2.163 252 I HA -0.322 3.842 4.170 -0.010 0.000 0.243 252 I C 2.623 178.739 176.117 -0.001 0.000 1.085 252 I CA 1.487 62.785 61.300 -0.004 0.000 1.347 252 I CB -0.339 37.656 38.000 -0.008 0.000 1.044 252 I HN 0.252 nan 8.210 nan 0.000 0.408 253 E N 1.156 121.354 120.200 -0.003 0.000 2.097 253 E HA -0.254 4.090 4.350 -0.010 0.000 0.196 253 E C 2.010 178.611 176.600 0.002 0.000 1.000 253 E CA 1.628 58.027 56.400 -0.002 0.000 0.804 253 E CB -0.007 29.690 29.700 -0.006 0.000 0.740 253 E HN 0.372 nan 8.360 nan 0.000 0.454 254 E N 0.174 120.376 120.200 0.003 0.000 2.170 254 E HA 0.017 4.361 4.350 -0.010 0.000 0.191 254 E C 0.907 177.513 176.600 0.010 0.000 0.981 254 E CA 0.709 57.113 56.400 0.006 0.000 0.830 254 E CB -0.180 29.524 29.700 0.006 0.000 0.775 254 E HN 0.294 nan 8.360 nan 0.000 0.470 255 S N 0.887 116.594 115.700 0.011 0.000 2.645 255 S HA 0.164 4.628 4.470 -0.010 0.000 0.266 255 S C 0.591 175.203 174.600 0.020 0.000 1.258 255 S CA -0.608 57.602 58.200 0.017 0.000 0.990 255 S CB 1.252 64.462 63.200 0.016 0.000 0.967 255 S HN -0.116 nan 8.310 nan 0.000 0.556 256 D N 0.355 120.772 120.400 0.028 0.000 2.367 256 D HA 0.304 4.938 4.640 -0.010 0.000 0.207 256 D C 0.792 177.114 176.300 0.037 0.000 1.034 256 D CA 0.795 54.815 54.000 0.032 0.000 0.861 256 D CB 0.498 41.319 40.800 0.036 0.000 0.943 256 D HN 0.786 nan 8.370 nan 0.000 0.515 257 G N 0.032 108.853 108.800 0.036 0.000 2.451 257 G HA2 0.401 4.355 3.960 -0.010 0.000 0.292 257 G HA3 0.401 4.355 3.960 -0.010 0.000 0.292 257 G C -1.787 173.119 174.900 0.010 0.000 1.427 257 G CA -0.644 44.473 45.100 0.028 0.000 0.792 257 G HN -0.101 nan 8.290 nan 0.000 0.498 258 I N 0.776 121.337 120.570 -0.014 0.000 2.569 258 I HA 0.562 4.725 4.170 -0.010 0.000 0.296 258 I C -0.113 175.949 176.117 -0.092 0.000 1.028 258 I CA -0.816 60.458 61.300 -0.044 0.000 1.082 258 I CB 1.851 39.828 38.000 -0.038 0.000 1.264 258 I HN 0.558 nan 8.210 nan 0.000 0.429 259 M N 5.614 125.133 119.600 -0.135 0.000 2.243 259 M HA 0.403 4.876 4.480 -0.010 0.000 0.324 259 M C -1.180 175.032 176.300 -0.147 0.000 1.031 259 M CA -0.759 54.426 55.300 -0.191 0.000 0.949 259 M CB 1.755 34.157 32.600 -0.330 0.000 1.615 259 M HN 0.264 nan 8.290 nan 0.000 0.430 260 V N 5.027 124.868 119.914 -0.123 0.000 2.287 260 V HA 0.216 4.330 4.120 -0.010 0.000 0.246 260 V C 0.675 176.699 176.094 -0.117 0.000 1.165 260 V CA -0.469 61.769 62.300 -0.104 0.000 1.088 260 V CB -0.486 31.294 31.823 -0.072 0.000 1.242 260 V HN 0.852 nan 8.190 nan 0.000 0.497 261 A N 5.304 128.037 122.820 -0.145 0.000 2.666 261 A HA 0.303 4.617 4.320 -0.010 0.000 0.301 261 A C 1.447 178.955 177.584 -0.126 0.000 1.470 261 A CA -0.267 51.682 52.037 -0.147 0.000 1.159 261 A CB -0.269 18.616 19.000 -0.193 0.000 1.116 261 A HN 0.824 nan 8.150 nan 0.000 0.548 262 R N 2.107 122.556 120.500 -0.085 0.000 2.148 262 R HA -0.068 4.266 4.340 -0.010 0.000 0.223 262 R C 2.293 178.564 176.300 -0.049 0.000 1.088 262 R CA 1.038 57.101 56.100 -0.062 0.000 0.985 262 R CB -0.074 30.202 30.300 -0.040 0.000 0.880 262 R HN 0.730 nan 8.270 nan 0.000 0.451 263 G N 1.836 110.611 108.800 -0.042 0.000 2.586 263 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.218 263 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.218 263 G C 1.006 175.895 174.900 -0.018 0.000 1.216 263 G CA 1.246 46.337 45.100 -0.016 0.000 0.786 263 G HN 0.233 nan 8.290 nan 0.000 0.583 264 D N -0.046 120.320 120.400 -0.057 0.000 2.183 264 D HA 0.004 4.637 4.640 -0.010 0.000 0.203 264 D C 2.493 178.758 176.300 -0.058 0.000 0.969 264 D CA 0.086 54.059 54.000 -0.045 0.000 0.842 264 D CB 0.007 40.706 40.800 -0.170 0.000 0.957 264 D HN 0.198 nan 8.370 nan 0.000 0.484 265 L N 0.955 122.120 121.223 -0.096 0.000 2.017 265 L HA -0.093 4.241 4.340 -0.010 0.000 0.208 265 L C 2.252 179.100 176.870 -0.036 0.000 1.073 265 L CA 1.522 56.319 54.840 -0.070 0.000 0.745 265 L CB -0.611 41.399 42.059 -0.081 0.000 0.894 265 L HN 0.037 nan 8.230 nan 0.000 0.432 266 G N -1.516 107.266 108.800 -0.030 0.000 2.586 266 G HA2 -0.099 3.855 3.960 -0.010 0.000 0.215 266 G HA3 -0.099 3.855 3.960 -0.010 0.000 0.215 266 G C 1.291 176.182 174.900 -0.014 0.000 1.128 266 G CA 0.881 45.972 45.100 -0.015 0.000 0.774 266 G HN 0.374 nan 8.290 nan 0.000 0.543 267 V N -0.609 119.285 119.914 -0.034 0.000 2.806 267 V HA 0.075 4.189 4.120 -0.010 0.000 0.239 267 V C 2.350 178.367 176.094 -0.128 0.000 1.113 267 V CA 0.595 62.836 62.300 -0.098 0.000 1.137 267 V CB -0.082 31.673 31.823 -0.113 0.000 0.865 267 V HN 0.148 nan 8.190 nan 0.000 0.482 268 E N 1.249 121.415 120.200 -0.057 0.000 2.150 268 E HA -0.005 4.339 4.350 -0.010 0.000 0.193 268 E C 0.763 177.379 176.600 0.027 0.000 0.985 268 E CA 1.056 57.446 56.400 -0.016 0.000 0.814 268 E CB 0.081 29.811 29.700 0.050 0.000 0.752 268 E HN 0.770 nan 8.360 nan 0.000 0.466 269 I N -2.708 117.877 120.570 0.025 0.000 2.846 269 I HA 0.444 4.608 4.170 -0.010 0.000 0.307 269 I C -2.705 173.425 176.117 0.023 0.000 1.053 269 I CA -3.109 58.224 61.300 0.054 0.000 1.050 269 I CB 2.077 40.105 38.000 0.047 0.000 1.239 269 I HN -0.372 nan 8.210 nan 0.000 0.439 270 P HA 0.069 nan 4.420 nan 0.000 0.261 270 P C 0.556 177.866 177.300 0.017 0.000 1.203 270 P CA 0.147 63.263 63.100 0.027 0.000 0.767 270 P CB 1.057 32.776 31.700 0.033 0.000 0.785 271 A N 5.435 128.265 122.820 0.016 0.000 1.958 271 A HA -0.263 4.051 4.320 -0.010 0.000 0.221 271 A C 1.941 179.528 177.584 0.006 0.000 1.178 271 A CA 1.836 53.879 52.037 0.010 0.000 0.642 271 A CB -0.808 18.200 19.000 0.014 0.000 0.816 271 A HN 0.634 nan 8.150 nan 0.000 0.453 272 E N 0.628 120.834 120.200 0.009 0.000 2.204 272 E HA -0.210 4.134 4.350 -0.010 0.000 0.195 272 E C 1.490 178.091 176.600 0.002 0.000 0.990 272 E CA 1.523 57.927 56.400 0.005 0.000 0.821 272 E CB -0.459 29.246 29.700 0.007 0.000 0.750 272 E HN 0.706 nan 8.360 nan 0.000 0.477 273 K N 0.855 121.257 120.400 0.002 0.000 2.366 273 K HA 0.058 4.372 4.320 -0.010 0.000 0.198 273 K C 2.199 178.792 176.600 -0.012 0.000 1.044 273 K CA 0.607 56.892 56.287 -0.004 0.000 0.973 273 K CB 0.084 32.583 32.500 -0.001 0.000 0.767 273 K HN -0.059 nan 8.250 nan 0.000 0.475 274 V N 1.157 121.065 119.914 -0.011 0.000 2.324 274 V HA -0.276 3.838 4.120 -0.010 0.000 0.250 274 V C 2.214 178.298 176.094 -0.016 0.000 1.060 274 V CA 1.635 63.925 62.300 -0.017 0.000 1.042 274 V CB -0.447 31.367 31.823 -0.015 0.000 0.650 274 V HN 0.097 nan 8.190 nan 0.000 0.450 275 V N -0.165 119.744 119.914 -0.009 0.000 2.332 275 V HA -0.242 3.872 4.120 -0.010 0.000 0.248 275 V C 2.369 178.458 176.094 -0.008 0.000 1.055 275 V CA 2.142 64.439 62.300 -0.005 0.000 1.038 275 V CB -0.426 31.396 31.823 -0.002 0.000 0.651 275 V HN 0.456 nan 8.190 nan 0.000 0.450 276 V N 0.197 120.104 119.914 -0.013 0.000 2.307 276 V HA -0.196 3.918 4.120 -0.010 0.000 0.245 276 V C 2.697 178.778 176.094 -0.022 0.000 1.045 276 V CA 1.769 64.059 62.300 -0.016 0.000 1.024 276 V CB -1.337 30.476 31.823 -0.018 0.000 0.651 276 V HN 0.534 nan 8.190 nan 0.000 0.449 277 A N -0.425 122.378 122.820 -0.028 0.000 1.873 277 A HA -0.365 3.949 4.320 -0.010 0.000 0.218 277 A C 2.275 179.840 177.584 -0.031 0.000 1.193 277 A CA 2.500 54.515 52.037 -0.037 0.000 0.629 277 A CB -0.716 18.256 19.000 -0.046 0.000 0.826 277 A HN 0.604 nan 8.150 nan 0.000 0.447 278 Q N -0.279 119.507 119.800 -0.023 0.000 1.998 278 Q HA -0.296 4.037 4.340 -0.010 0.000 0.209 278 Q C 2.090 178.086 176.000 -0.006 0.000 1.002 278 Q CA 2.484 58.278 55.803 -0.015 0.000 0.858 278 Q CB -0.212 28.523 28.738 -0.006 0.000 0.932 278 Q HN 0.701 nan 8.270 nan 0.000 0.416 279 K N -0.044 120.356 120.400 -0.001 0.000 2.034 279 K HA -0.210 4.104 4.320 -0.010 0.000 0.214 279 K C 2.124 178.720 176.600 -0.007 0.000 1.051 279 K CA 1.997 58.286 56.287 0.003 0.000 0.931 279 K CB -0.363 32.135 32.500 -0.003 0.000 0.715 279 K HN 0.316 nan 8.250 nan 0.000 0.446 280 I N 1.205 121.764 120.570 -0.018 0.000 2.142 280 I HA -0.318 3.846 4.170 -0.010 0.000 0.240 280 I C 2.294 178.397 176.117 -0.023 0.000 1.078 280 I CA 1.320 62.605 61.300 -0.025 0.000 1.343 280 I CB -0.460 37.520 38.000 -0.033 0.000 1.046 280 I HN 0.117 nan 8.210 nan 0.000 0.405 281 L N 0.517 121.724 121.223 -0.025 0.000 1.955 281 L HA -0.255 4.079 4.340 -0.010 0.000 0.213 281 L C 2.590 179.452 176.870 -0.012 0.000 1.072 281 L CA 1.688 56.513 54.840 -0.025 0.000 0.755 281 L CB -0.870 41.169 42.059 -0.034 0.000 0.888 281 L HN 0.186 nan 8.230 nan 0.000 0.432 282 I N -0.151 120.418 120.570 -0.002 0.000 2.074 282 I HA -0.396 3.768 4.170 -0.010 0.000 0.238 282 I C 2.790 178.926 176.117 0.031 0.000 1.037 282 I CA 1.835 63.148 61.300 0.021 0.000 1.301 282 I CB -0.490 37.534 38.000 0.039 0.000 1.016 282 I HN 0.246 nan 8.210 nan 0.000 0.400 283 S N 0.100 115.811 115.700 0.020 0.000 2.370 283 S HA -0.211 4.253 4.470 -0.010 0.000 0.226 283 S C 1.931 176.524 174.600 -0.012 0.000 1.033 283 S CA 1.374 59.574 58.200 -0.000 0.000 1.011 283 S CB -0.226 62.955 63.200 -0.032 0.000 0.852 283 S HN 0.341 nan 8.310 nan 0.000 0.457 284 K N 0.063 120.454 120.400 -0.015 0.000 2.147 284 K HA -0.060 4.254 4.320 -0.010 0.000 0.205 284 K C 2.297 178.890 176.600 -0.010 0.000 1.049 284 K CA 1.176 57.452 56.287 -0.019 0.000 0.936 284 K CB -0.303 32.184 32.500 -0.022 0.000 0.722 284 K HN 0.393 nan 8.250 nan 0.000 0.446 285 C N 0.820 120.119 119.300 -0.001 0.000 2.476 285 C HA -0.046 4.408 4.460 -0.010 0.000 0.278 285 C C 2.178 177.177 174.990 0.016 0.000 1.274 285 C CA 0.641 59.663 59.018 0.007 0.000 1.713 285 C CB -1.205 26.540 27.740 0.010 0.000 2.039 285 C HN 0.559 nan 8.230 nan 0.000 0.484 286 N N 0.839 119.559 118.700 0.034 0.000 2.137 286 N HA -0.155 4.579 4.740 -0.010 0.000 0.190 286 N C 1.474 176.981 175.510 -0.004 0.000 1.017 286 N CA 1.444 54.527 53.050 0.055 0.000 0.859 286 N CB -0.155 38.409 38.487 0.128 0.000 1.002 286 N HN 0.340 nan 8.380 nan 0.000 0.428 287 V N 0.854 120.753 119.914 -0.026 0.000 2.453 287 V HA -0.127 3.986 4.120 -0.010 0.000 0.247 287 V C 2.252 178.322 176.094 -0.039 0.000 1.048 287 V CA 1.798 64.067 62.300 -0.052 0.000 1.049 287 V CB -0.700 31.096 31.823 -0.046 0.000 0.672 287 V HN 0.362 nan 8.190 nan 0.000 0.457 288 A N -0.607 122.202 122.820 -0.017 0.000 1.970 288 A HA 0.324 4.638 4.320 -0.010 0.000 0.216 288 A C 2.079 179.668 177.584 0.008 0.000 1.170 288 A CA 1.449 53.484 52.037 -0.002 0.000 0.645 288 A CB -0.422 18.579 19.000 0.001 0.000 0.816 288 A HN 1.254 nan 8.150 nan 0.000 0.447 289 G N -1.253 107.551 108.800 0.007 0.000 2.144 289 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.218 289 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.218 289 G C 0.006 174.926 174.900 0.034 0.000 0.988 289 G CA 0.262 45.377 45.100 0.024 0.000 0.659 289 G HN 0.529 nan 8.290 nan 0.000 0.522 290 K N 1.862 122.277 120.400 0.025 0.000 2.234 290 K HA 0.448 4.762 4.320 -0.010 0.000 0.277 290 K C -2.199 174.416 176.600 0.025 0.000 1.038 290 K CA -1.912 54.391 56.287 0.027 0.000 0.888 290 K CB 1.853 34.366 32.500 0.020 0.000 1.091 290 K HN 0.070 nan 8.250 nan 0.000 0.467 291 P HA -0.079 nan 4.420 nan 0.000 0.267 291 P C -0.659 176.648 177.300 0.012 0.000 1.200 291 P CA -0.189 62.927 63.100 0.026 0.000 0.772 291 P CB 0.819 32.541 31.700 0.037 0.000 0.855 292 V N 4.445 124.360 119.914 0.002 0.000 2.604 292 V HA 0.503 4.616 4.120 -0.010 0.000 0.305 292 V C -0.474 175.598 176.094 -0.037 0.000 1.043 292 V CA -1.046 61.243 62.300 -0.018 0.000 0.888 292 V CB 1.320 33.139 31.823 -0.007 0.000 0.995 292 V HN 0.289 nan 8.190 nan 0.000 0.429 293 I N 6.518 127.041 120.570 -0.078 0.000 2.378 293 I HA 0.445 4.609 4.170 -0.010 0.000 0.291 293 I C -0.146 175.912 176.117 -0.098 0.000 0.992 293 I CA -0.355 60.884 61.300 -0.101 0.000 1.154 293 I CB 1.546 39.433 38.000 -0.190 0.000 1.315 293 I HN 0.611 nan 8.210 nan 0.000 0.448 294 C N 6.196 125.457 119.300 -0.066 0.000 2.350 294 C HA 0.921 5.374 4.460 -0.010 0.000 0.348 294 C C 0.329 175.284 174.990 -0.057 0.000 1.260 294 C CA 0.096 59.081 59.018 -0.054 0.000 1.966 294 C CB -0.149 27.576 27.740 -0.026 0.000 2.380 294 C HN 0.945 nan 8.230 nan 0.000 0.535 295 A N 3.854 126.639 122.820 -0.059 0.000 2.609 295 A HA 0.880 5.194 4.320 -0.010 0.000 0.291 295 A C -0.277 177.284 177.584 -0.037 0.000 1.096 295 A CA -0.051 51.954 52.037 -0.053 0.000 0.684 295 A CB 0.881 19.829 19.000 -0.087 0.000 1.282 295 A HN 1.523 nan 8.150 nan 0.000 0.412 296 T N 1.070 115.612 114.554 -0.020 0.000 0.575 296 T HA -0.076 4.268 4.350 -0.010 0.000 0.770 296 T C 0.130 174.829 174.700 -0.001 0.000 0.992 296 T CA 0.821 62.917 62.100 -0.008 0.000 4.059 296 T CB -1.191 67.669 68.868 -0.015 0.000 2.293 296 T HN 1.635 nan 8.240 nan 0.000 0.396 297 Q N 0.250 120.054 119.800 0.007 0.000 2.468 297 Q HA -0.273 4.061 4.340 -0.010 0.000 0.256 297 Q C 1.503 177.508 176.000 0.009 0.000 0.984 297 Q CA 1.482 57.292 55.803 0.010 0.000 1.110 297 Q CB -0.910 27.837 28.738 0.014 0.000 1.527 297 Q HN 0.815 nan 8.270 nan 0.000 0.535 298 M N -0.718 118.886 119.600 0.007 0.000 2.254 298 M HA -0.083 4.390 4.480 -0.010 0.000 0.265 298 M C 1.125 177.430 176.300 0.010 0.000 1.066 298 M CA 1.364 56.670 55.300 0.010 0.000 1.123 298 M CB 0.281 32.887 32.600 0.010 0.000 1.388 298 M HN 0.254 nan 8.290 nan 0.000 0.425 299 L N -1.003 120.223 121.223 0.004 0.000 3.291 299 L HA 0.149 4.483 4.340 -0.010 0.000 0.307 299 L C 1.176 178.036 176.870 -0.017 0.000 1.303 299 L CA -0.326 54.510 54.840 -0.007 0.000 0.949 299 L CB 0.341 42.398 42.059 -0.004 0.000 1.375 299 L HN 0.046 nan 8.230 nan 0.000 0.596 300 E N 1.469 121.665 120.200 -0.006 0.000 2.086 300 E HA -0.302 4.042 4.350 -0.010 0.000 0.205 300 E C 2.130 178.717 176.600 -0.022 0.000 1.027 300 E CA 2.379 58.773 56.400 -0.009 0.000 0.830 300 E CB 0.110 29.826 29.700 0.027 0.000 0.751 300 E HN 0.496 nan 8.360 nan 0.000 0.456 301 S N -0.705 115.009 115.700 0.024 0.000 2.537 301 S HA -0.123 4.340 4.470 -0.010 0.000 0.240 301 S C 1.670 176.287 174.600 0.028 0.000 0.981 301 S CA 0.992 59.239 58.200 0.078 0.000 0.948 301 S CB -0.235 63.009 63.200 0.074 0.000 0.759 301 S HN 0.299 nan 8.310 nan 0.000 0.531 302 M N 1.433 121.011 119.600 -0.036 0.000 2.568 302 M HA 0.096 4.570 4.480 -0.010 0.000 0.226 302 M C 0.907 177.198 176.300 -0.016 0.000 1.148 302 M CA 0.326 55.612 55.300 -0.024 0.000 1.007 302 M CB -0.350 32.214 32.600 -0.059 0.000 1.651 302 M HN 0.353 nan 8.290 nan 0.000 0.488 303 T N -0.936 113.500 114.554 -0.197 0.000 3.067 303 T HA -0.004 4.340 4.350 -0.010 0.000 0.261 303 T C 0.859 175.303 174.700 -0.426 0.000 1.110 303 T CA 1.021 62.884 62.100 -0.395 0.000 1.113 303 T CB 0.065 68.523 68.868 -0.684 0.000 0.917 303 T HN 0.455 nan 8.240 nan 0.000 0.499 304 Y N 0.289 120.655 120.300 0.109 0.000 2.769 304 Y HA 0.359 4.903 4.550 -0.010 0.000 0.266 304 Y C 0.906 176.939 175.900 0.222 0.000 1.091 304 Y CA -0.979 57.190 58.100 0.115 0.000 1.272 304 Y CB 0.214 38.709 38.460 0.058 0.000 1.469 304 Y HN 0.019 nan 8.280 nan 0.000 0.475 305 N N 2.260 121.134 118.700 0.289 0.000 2.482 305 N HA 0.187 4.920 4.740 -0.010 0.000 0.279 305 N C -2.366 173.049 175.510 -0.157 0.000 1.182 305 N CA -1.635 51.484 53.050 0.115 0.000 0.969 305 N CB 0.760 39.264 38.487 0.028 0.000 1.201 305 N HN -0.095 nan 8.380 nan 0.000 0.523 306 P HA 0.133 nan 4.420 nan 0.000 0.255 306 P C -0.654 176.326 177.300 -0.534 0.000 1.248 306 P CA 0.495 63.032 63.100 -0.937 0.000 0.807 306 P CB 0.547 31.638 31.700 -1.015 0.000 1.150 307 R N 0.676 120.937 120.500 -0.398 0.000 2.538 307 R HA 0.416 4.750 4.340 -0.010 0.000 0.292 307 R C -2.696 173.414 176.300 -0.318 0.000 1.008 307 R CA -2.019 53.812 56.100 -0.447 0.000 0.896 307 R CB 2.147 32.283 30.300 -0.274 0.000 1.187 307 R HN -0.061 nan 8.270 nan 0.000 0.440 308 P HA 0.048 nan 4.420 nan 0.000 0.274 308 P C -0.322 176.915 177.300 -0.104 0.000 1.246 308 P CA -0.331 62.656 63.100 -0.189 0.000 0.795 308 P CB 0.763 32.357 31.700 -0.176 0.000 1.006 309 T N -0.909 113.616 114.554 -0.050 0.000 2.788 309 T HA 0.187 4.531 4.350 -0.010 0.000 0.287 309 T C 1.438 176.132 174.700 -0.009 0.000 1.007 309 T CA -0.665 61.421 62.100 -0.023 0.000 1.005 309 T CB 0.494 69.359 68.868 -0.006 0.000 1.012 309 T HN 0.225 nan 8.240 nan 0.000 0.530 310 R N 0.790 121.290 120.500 -0.000 0.000 2.189 310 R HA 0.051 4.385 4.340 -0.010 0.000 0.223 310 R C 2.487 178.796 176.300 0.015 0.000 1.092 310 R CA 1.133 57.239 56.100 0.010 0.000 0.989 310 R CB -1.550 28.755 30.300 0.008 0.000 0.876 310 R HN 0.824 nan 8.270 nan 0.000 0.457 311 A N 1.573 124.399 122.820 0.011 0.000 1.855 311 A HA -0.146 4.168 4.320 -0.010 0.000 0.215 311 A C 2.050 179.646 177.584 0.020 0.000 1.191 311 A CA 1.123 53.169 52.037 0.015 0.000 0.613 311 A CB -0.304 18.703 19.000 0.012 0.000 0.829 311 A HN 0.288 nan 8.150 nan 0.000 0.442 312 E N -0.308 119.901 120.200 0.014 0.000 2.051 312 E HA -0.129 4.214 4.350 -0.010 0.000 0.192 312 E C 2.029 178.646 176.600 0.027 0.000 0.991 312 E CA 1.328 57.737 56.400 0.015 0.000 0.799 312 E CB -0.305 29.395 29.700 0.000 0.000 0.748 312 E HN 0.371 nan 8.360 nan 0.000 0.449 313 V N 0.998 120.931 119.914 0.032 0.000 2.231 313 V HA -0.337 3.776 4.120 -0.010 0.000 0.248 313 V C 2.456 178.588 176.094 0.063 0.000 1.054 313 V CA 2.048 64.382 62.300 0.057 0.000 1.015 313 V CB -0.902 30.960 31.823 0.065 0.000 0.638 313 V HN 0.338 nan 8.190 nan 0.000 0.444 314 S N -0.072 115.662 115.700 0.056 0.000 2.378 314 S HA -0.390 4.074 4.470 -0.010 0.000 0.229 314 S C 1.917 176.563 174.600 0.077 0.000 1.052 314 S CA 2.581 60.821 58.200 0.065 0.000 1.084 314 S CB -0.694 62.530 63.200 0.041 0.000 0.950 314 S HN 0.728 nan 8.310 nan 0.000 0.440 315 D N 0.170 120.604 120.400 0.056 0.000 2.103 315 D HA -0.107 4.527 4.640 -0.010 0.000 0.190 315 D C 2.033 178.369 176.300 0.060 0.000 0.997 315 D CA 1.853 55.885 54.000 0.052 0.000 0.833 315 D CB -0.679 40.141 40.800 0.033 0.000 0.961 315 D HN 0.330 nan 8.370 nan 0.000 0.447 316 V N 1.016 120.961 119.914 0.051 0.000 2.252 316 V HA -0.285 3.828 4.120 -0.010 0.000 0.249 316 V C 2.618 178.737 176.094 0.042 0.000 1.056 316 V CA 2.230 64.553 62.300 0.039 0.000 1.022 316 V CB -1.182 30.664 31.823 0.037 0.000 0.641 316 V HN 0.357 nan 8.190 nan 0.000 0.445 317 A N 0.205 123.071 122.820 0.077 0.000 1.845 317 A HA -0.253 4.061 4.320 -0.010 0.000 0.215 317 A C 2.116 179.853 177.584 0.255 0.000 1.195 317 A CA 2.070 54.170 52.037 0.106 0.000 0.616 317 A CB -0.865 18.265 19.000 0.216 0.000 0.832 317 A HN 0.568 nan 8.150 nan 0.000 0.443 318 N N 0.311 119.213 118.700 0.337 0.000 2.192 318 N HA -0.179 4.555 4.740 -0.010 0.000 0.188 318 N C 1.865 177.524 175.510 0.249 0.000 1.013 318 N CA 1.496 54.764 53.050 0.362 0.000 0.863 318 N CB -0.469 38.119 38.487 0.168 0.000 0.990 318 N HN 0.500 nan 8.380 nan 0.000 0.430 319 A N 0.630 123.530 122.820 0.134 0.000 1.877 319 A HA -0.096 4.218 4.320 -0.010 0.000 0.216 319 A C 2.529 180.144 177.584 0.052 0.000 1.186 319 A CA 1.368 53.451 52.037 0.076 0.000 0.620 319 A CB -0.768 18.253 19.000 0.035 0.000 0.822 319 A HN 0.119 nan 8.150 nan 0.000 0.443 320 V N -1.188 118.715 119.914 -0.018 0.000 2.407 320 V HA -0.238 3.876 4.120 -0.010 0.000 0.248 320 V C 2.300 178.317 176.094 -0.127 0.000 1.055 320 V CA 1.960 64.179 62.300 -0.135 0.000 1.049 320 V CB -1.016 30.646 31.823 -0.268 0.000 0.662 320 V HN 0.544 nan 8.190 nan 0.000 0.455 321 F N 0.976 120.949 119.950 0.039 0.000 2.171 321 F HA -0.119 4.402 4.527 -0.010 0.000 0.300 321 F C 2.173 178.068 175.800 0.159 0.000 1.090 321 F CA 1.771 59.825 58.000 0.090 0.000 1.293 321 F CB -0.968 38.078 39.000 0.077 0.000 1.013 321 F HN 0.225 nan 8.300 nan 0.000 0.486 322 N N -0.816 118.059 118.700 0.293 0.000 2.364 322 N HA -0.009 4.725 4.740 -0.010 0.000 0.183 322 N C 1.422 177.095 175.510 0.272 0.000 1.022 322 N CA 0.818 54.000 53.050 0.221 0.000 0.883 322 N CB -0.192 38.375 38.487 0.133 0.000 0.965 322 N HN 0.401 nan 8.380 nan 0.000 0.438 323 G N -0.441 108.507 108.800 0.247 0.000 2.175 323 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.182 323 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.182 323 G C 0.110 175.050 174.900 0.066 0.000 1.003 323 G CA -0.171 45.074 45.100 0.241 0.000 0.666 323 G HN 0.489 nan 8.290 nan 0.000 0.506 324 A N 0.166 123.006 122.820 0.033 0.000 2.567 324 A HA 0.468 4.782 4.320 -0.010 0.000 0.240 324 A C 1.129 178.694 177.584 -0.031 0.000 1.053 324 A CA 1.406 53.443 52.037 0.001 0.000 0.755 324 A CB 0.163 19.160 19.000 -0.006 0.000 0.978 324 A HN 0.282 nan 8.150 nan 0.000 0.507 325 D N 0.396 120.784 120.400 -0.020 0.000 2.137 325 D HA 0.059 4.692 4.640 -0.010 0.000 0.202 325 D C -0.021 176.268 176.300 -0.018 0.000 0.970 325 D CA 1.261 55.249 54.000 -0.021 0.000 0.837 325 D CB 0.088 40.888 40.800 -0.000 0.000 0.981 325 D HN 0.511 nan 8.370 nan 0.000 0.475 326 C N 0.391 119.681 119.300 -0.016 0.000 2.498 326 C HA 0.635 5.089 4.460 -0.010 0.000 0.316 326 C C -0.450 174.527 174.990 -0.021 0.000 1.209 326 C CA -1.091 57.921 59.018 -0.010 0.000 1.518 326 C CB 1.265 29.006 27.740 0.002 0.000 2.147 326 C HN 0.102 nan 8.230 nan 0.000 0.483 327 V N 2.346 122.253 119.914 -0.012 0.000 2.513 327 V HA 0.717 4.830 4.120 -0.010 0.000 0.299 327 V C -0.437 175.657 176.094 0.000 0.000 1.035 327 V CA -0.577 61.717 62.300 -0.011 0.000 0.889 327 V CB 1.586 33.405 31.823 -0.006 0.000 0.988 327 V HN 0.955 nan 8.190 nan 0.000 0.440 328 M N 5.283 124.879 119.600 -0.007 0.000 2.326 328 M HA 0.623 5.096 4.480 -0.010 0.000 0.306 328 M C -1.993 174.317 176.300 0.017 0.000 1.054 328 M CA -0.704 54.601 55.300 0.008 0.000 0.922 328 M CB 2.043 34.633 32.600 -0.017 0.000 1.632 328 M HN 0.744 nan 8.290 nan 0.000 0.436 329 L N 3.663 124.907 121.223 0.036 0.000 2.275 329 L HA 0.411 4.745 4.340 -0.010 0.000 0.288 329 L C 0.365 177.262 176.870 0.045 0.000 1.046 329 L CA -0.282 54.579 54.840 0.035 0.000 0.805 329 L CB 1.704 43.787 42.059 0.039 0.000 1.193 329 L HN 0.841 nan 8.230 nan 0.000 0.426 330 S N 1.686 117.407 115.700 0.035 0.000 2.790 330 S HA 0.114 4.578 4.470 -0.010 0.000 0.162 330 S C 1.682 176.302 174.600 0.034 0.000 0.792 330 S CA 0.366 58.594 58.200 0.047 0.000 1.089 330 S CB -0.344 62.882 63.200 0.043 0.000 0.666 330 S HN 0.854 nan 8.310 nan 0.000 0.521 331 G N 1.031 109.839 108.800 0.014 0.000 2.470 331 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.220 331 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.220 331 G C 1.008 175.882 174.900 -0.043 0.000 1.121 331 G CA 0.810 45.900 45.100 -0.017 0.000 0.766 331 G HN 0.492 nan 8.290 nan 0.000 0.553 332 E N 0.107 120.287 120.200 -0.033 0.000 2.160 332 E HA -0.109 4.235 4.350 -0.010 0.000 0.195 332 E C 2.729 179.319 176.600 -0.017 0.000 0.991 332 E CA 1.825 58.201 56.400 -0.040 0.000 0.810 332 E CB -0.134 29.557 29.700 -0.015 0.000 0.742 332 E HN 0.622 nan 8.360 nan 0.000 0.466 333 T N -3.451 111.105 114.554 0.004 0.000 2.999 333 T HA 0.367 4.711 4.350 -0.010 0.000 0.247 333 T C 2.019 176.729 174.700 0.015 0.000 1.012 333 T CA 0.236 62.347 62.100 0.018 0.000 1.048 333 T CB -0.057 68.835 68.868 0.040 0.000 1.020 333 T HN 0.108 nan 8.240 nan 0.000 0.478 334 A N 3.352 126.183 122.820 0.018 0.000 1.883 334 A HA -0.035 4.279 4.320 -0.010 0.000 0.217 334 A C 2.159 179.739 177.584 -0.006 0.000 1.186 334 A CA 1.866 53.916 52.037 0.021 0.000 0.624 334 A CB -0.466 18.548 19.000 0.024 0.000 0.822 334 A HN 0.777 nan 8.150 nan 0.000 0.444 335 K N -1.492 118.887 120.400 -0.035 0.000 2.520 335 K HA 0.328 4.642 4.320 -0.010 0.000 0.206 335 K C 0.652 177.205 176.600 -0.079 0.000 1.122 335 K CA 0.209 56.465 56.287 -0.052 0.000 1.045 335 K CB 0.000 32.464 32.500 -0.060 0.000 0.932 335 K HN 0.247 nan 8.250 nan 0.000 0.571 336 G N 1.492 110.242 108.800 -0.083 0.000 2.594 336 G HA2 0.044 3.998 3.960 -0.010 0.000 0.243 336 G HA3 0.044 3.998 3.960 -0.010 0.000 0.243 336 G C 0.042 174.867 174.900 -0.125 0.000 1.229 336 G CA -0.514 44.519 45.100 -0.112 0.000 0.843 336 G HN 0.153 nan 8.290 nan 0.000 0.578 337 K N -0.424 119.861 120.400 -0.191 0.000 2.243 337 K HA 0.029 4.343 4.320 -0.010 0.000 0.201 337 K C -0.347 175.917 176.600 -0.559 0.000 1.051 337 K CA 0.799 56.849 56.287 -0.396 0.000 0.970 337 K CB 0.175 32.343 32.500 -0.553 0.000 0.755 337 K HN 0.549 nan 8.250 nan 0.000 0.465 338 Y N 0.594 120.883 120.300 -0.019 0.000 2.837 338 Y HA 0.197 4.740 4.550 -0.010 0.000 0.356 338 Y C -1.991 173.908 175.900 -0.002 0.000 1.035 338 Y CA -2.393 55.704 58.100 -0.004 0.000 1.165 338 Y CB 1.038 39.494 38.460 -0.006 0.000 1.147 338 Y HN 0.026 nan 8.280 nan 0.000 0.628 339 P HA 0.001 nan 4.420 nan 0.000 0.230 339 P C 0.712 178.061 177.300 0.083 0.000 1.168 339 P CA 1.058 64.197 63.100 0.066 0.000 0.793 339 P CB 0.785 32.504 31.700 0.032 0.000 0.851 340 N N 0.345 119.104 118.700 0.098 0.000 2.251 340 N HA -0.056 4.678 4.740 -0.010 0.000 0.181 340 N C 1.638 177.219 175.510 0.117 0.000 1.019 340 N CA 0.966 54.072 53.050 0.093 0.000 0.862 340 N CB -0.329 38.207 38.487 0.082 0.000 0.992 340 N HN 0.110 nan 8.380 nan 0.000 0.429 341 E N 0.707 121.001 120.200 0.157 0.000 2.153 341 E HA -0.068 4.276 4.350 -0.010 0.000 0.194 341 E C 1.876 178.588 176.600 0.186 0.000 0.988 341 E CA 0.295 56.801 56.400 0.176 0.000 0.811 341 E CB -0.213 29.575 29.700 0.147 0.000 0.746 341 E HN 0.014 nan 8.360 nan 0.000 0.466 342 V N -0.185 119.811 119.914 0.137 0.000 2.515 342 V HA -0.180 3.934 4.120 -0.010 0.000 0.250 342 V C 1.836 177.998 176.094 0.114 0.000 1.058 342 V CA 1.215 63.576 62.300 0.101 0.000 1.064 342 V CB 0.058 31.920 31.823 0.065 0.000 0.675 342 V HN 0.135 nan 8.190 nan 0.000 0.461 343 V N -0.353 119.622 119.914 0.102 0.000 2.407 343 V HA -0.233 3.881 4.120 -0.010 0.000 0.245 343 V C 2.410 178.553 176.094 0.083 0.000 1.041 343 V CA 2.110 64.459 62.300 0.082 0.000 1.040 343 V CB -0.670 31.193 31.823 0.067 0.000 0.671 343 V HN 0.560 nan 8.190 nan 0.000 0.455 344 Q N -0.961 118.894 119.800 0.091 0.000 2.030 344 Q HA -0.250 4.084 4.340 -0.010 0.000 0.204 344 Q C 2.224 178.241 176.000 0.028 0.000 0.986 344 Q CA 2.371 58.203 55.803 0.049 0.000 0.843 344 Q CB -0.343 28.420 28.738 0.041 0.000 0.904 344 Q HN 0.680 nan 8.270 nan 0.000 0.420 345 Y N 0.296 120.595 120.300 -0.001 0.000 2.207 345 Y HA -0.269 4.275 4.550 -0.010 0.000 0.287 345 Y C 2.398 178.293 175.900 -0.008 0.000 1.156 345 Y CA 1.684 59.779 58.100 -0.009 0.000 1.182 345 Y CB -0.077 38.375 38.460 -0.014 0.000 0.979 345 Y HN 0.182 nan 8.280 nan 0.000 0.521 346 M N -0.748 118.940 119.600 0.146 0.000 2.132 346 M HA -0.146 4.328 4.480 -0.010 0.000 0.263 346 M C 2.342 178.659 176.300 0.028 0.000 1.065 346 M CA 1.841 57.188 55.300 0.078 0.000 1.122 346 M CB -0.159 32.478 32.600 0.062 0.000 1.365 346 M HN 0.201 nan 8.290 nan 0.000 0.411 347 A N 0.454 123.286 122.820 0.019 0.000 1.940 347 A HA -0.216 4.098 4.320 -0.010 0.000 0.219 347 A C 2.211 179.774 177.584 -0.036 0.000 1.176 347 A CA 1.945 53.978 52.037 -0.007 0.000 0.631 347 A CB -0.770 18.231 19.000 0.001 0.000 0.814 347 A HN 0.606 nan 8.150 nan 0.000 0.446 348 R N -0.679 119.789 120.500 -0.054 0.000 2.073 348 R HA 0.021 4.355 4.340 -0.010 0.000 0.229 348 R C 1.977 178.237 176.300 -0.067 0.000 1.120 348 R CA 1.398 57.443 56.100 -0.090 0.000 0.967 348 R CB -0.323 29.869 30.300 -0.181 0.000 0.862 348 R HN 0.584 nan 8.270 nan 0.000 0.436 349 I N -0.113 120.440 120.570 -0.029 0.000 2.286 349 I HA -0.348 3.815 4.170 -0.010 0.000 0.248 349 I C 2.364 178.452 176.117 -0.047 0.000 1.115 349 I CA 0.795 62.090 61.300 -0.008 0.000 1.392 349 I CB -0.218 37.807 38.000 0.043 0.000 1.065 349 I HN 0.316 nan 8.210 nan 0.000 0.418 350 C N 0.465 119.730 119.300 -0.059 0.000 2.432 350 C HA -0.151 4.303 4.460 -0.010 0.000 0.277 350 C C 2.761 177.670 174.990 -0.135 0.000 1.249 350 C CA 0.625 59.583 59.018 -0.101 0.000 1.725 350 C CB -0.874 26.820 27.740 -0.077 0.000 2.028 350 C HN 0.451 nan 8.230 nan 0.000 0.477 351 L N 0.538 121.694 121.223 -0.112 0.000 1.990 351 L HA -0.209 4.125 4.340 -0.010 0.000 0.213 351 L C 2.731 179.528 176.870 -0.121 0.000 1.072 351 L CA 1.954 56.718 54.840 -0.128 0.000 0.755 351 L CB -0.578 41.422 42.059 -0.099 0.000 0.889 351 L HN 0.328 nan 8.230 nan 0.000 0.432 352 E N -0.024 120.123 120.200 -0.088 0.000 2.058 352 E HA -0.225 4.119 4.350 -0.010 0.000 0.194 352 E C 2.024 178.589 176.600 -0.058 0.000 0.997 352 E CA 1.654 58.022 56.400 -0.054 0.000 0.801 352 E CB -0.179 29.505 29.700 -0.026 0.000 0.746 352 E HN 0.434 nan 8.360 nan 0.000 0.450 353 A N 0.574 123.314 122.820 -0.134 0.000 1.902 353 A HA -0.238 4.076 4.320 -0.010 0.000 0.217 353 A C 2.247 179.573 177.584 -0.430 0.000 1.181 353 A CA 1.826 53.652 52.037 -0.351 0.000 0.623 353 A CB -0.712 17.949 19.000 -0.565 0.000 0.818 353 A HN 0.409 nan 8.150 nan 0.000 0.443 354 Q N -0.211 119.400 119.800 -0.316 0.000 2.167 354 Q HA -0.121 4.212 4.340 -0.010 0.000 0.202 354 Q C 2.084 177.993 176.000 -0.152 0.000 0.970 354 Q CA 1.732 57.377 55.803 -0.264 0.000 0.855 354 Q CB -0.100 28.479 28.738 -0.264 0.000 0.911 354 Q HN 0.604 nan 8.270 nan 0.000 0.438 355 S N 0.246 115.882 115.700 -0.107 0.000 2.387 355 S HA 0.023 4.487 4.470 -0.010 0.000 0.226 355 S C 1.536 176.168 174.600 0.052 0.000 1.026 355 S CA 0.817 58.996 58.200 -0.036 0.000 0.972 355 S CB 0.034 63.212 63.200 -0.036 0.000 0.814 355 S HN 0.481 nan 8.310 nan 0.000 0.477 356 A N 0.622 123.494 122.820 0.087 0.000 2.359 356 A HA 0.456 4.769 4.320 -0.010 0.000 0.240 356 A C 0.186 177.991 177.584 0.368 0.000 1.306 356 A CA -0.140 52.016 52.037 0.199 0.000 0.898 356 A CB -0.325 18.799 19.000 0.207 0.000 0.956 356 A HN 0.334 nan 8.150 nan 0.000 0.497 357 L N -0.759 120.627 121.223 0.272 0.000 2.330 357 L HA 0.567 4.901 4.340 -0.010 0.000 0.271 357 L C -0.565 176.432 176.870 0.211 0.000 1.013 357 L CA -0.679 54.342 54.840 0.303 0.000 0.816 357 L CB 1.667 43.787 42.059 0.101 0.000 1.287 357 L HN 0.149 nan 8.230 nan 0.000 0.435 358 N N 1.539 120.288 118.700 0.083 0.000 2.609 358 N HA 0.195 4.929 4.740 -0.010 0.000 0.234 358 N C 0.229 175.799 175.510 0.100 0.000 1.001 358 N CA -0.113 52.916 53.050 -0.034 0.000 0.926 358 N CB 0.816 39.053 38.487 -0.418 0.000 1.130 358 N HN 0.642 nan 8.380 nan 0.000 0.510 359 E N 1.249 121.548 120.200 0.164 0.000 2.204 359 E HA -0.183 4.161 4.350 -0.010 0.000 0.194 359 E C 0.826 177.613 176.600 0.312 0.000 0.989 359 E CA 0.838 57.386 56.400 0.246 0.000 0.824 359 E CB -0.208 29.652 29.700 0.266 0.000 0.756 359 E HN 0.607 nan 8.360 nan 0.000 0.477 360 Y N 0.983 121.247 120.300 -0.060 0.000 2.207 360 Y HA -0.245 4.299 4.550 -0.010 0.000 0.287 360 Y C 1.852 177.729 175.900 -0.037 0.000 1.156 360 Y CA 0.924 58.813 58.100 -0.351 0.000 1.182 360 Y CB -0.464 37.696 38.460 -0.500 0.000 0.979 360 Y HN -0.107 nan 8.280 nan 0.000 0.521 361 V N -0.506 119.360 119.914 -0.080 0.000 2.307 361 V HA -0.291 3.823 4.120 -0.010 0.000 0.245 361 V C 2.250 178.335 176.094 -0.015 0.000 1.045 361 V CA 2.018 64.223 62.300 -0.158 0.000 1.024 361 V CB -1.141 30.606 31.823 -0.127 0.000 0.651 361 V HN 0.329 nan 8.190 nan 0.000 0.449 362 F N -0.253 119.706 119.950 0.015 0.000 2.154 362 F HA -0.248 4.273 4.527 -0.011 0.000 0.301 362 F C 2.176 178.045 175.800 0.115 0.000 1.087 362 F CA 2.249 60.285 58.000 0.060 0.000 1.274 362 F CB -0.397 38.664 39.000 0.101 0.000 1.009 362 F HN 0.198 nan 8.300 nan 0.000 0.485 363 F N 0.921 121.025 119.950 0.258 0.000 2.075 363 F HA -0.232 4.289 4.527 -0.011 0.000 0.297 363 F C 2.375 178.265 175.800 0.150 0.000 1.113 363 F CA 1.898 60.059 58.000 0.268 0.000 1.218 363 F CB -1.004 38.249 39.000 0.422 0.000 0.984 363 F HN -0.112 nan 8.300 nan 0.000 0.472 364 N N -0.014 118.582 118.700 -0.173 0.000 2.120 364 N HA -0.159 4.574 4.740 -0.010 0.000 0.188 364 N C 2.013 177.383 175.510 -0.233 0.000 1.024 364 N CA 1.570 54.434 53.050 -0.311 0.000 0.852 364 N CB -0.249 38.069 38.487 -0.282 0.000 1.003 364 N HN 0.286 nan 8.380 nan 0.000 0.424 365 S N 1.248 116.830 115.700 -0.196 0.000 2.356 365 S HA -0.047 4.417 4.470 -0.010 0.000 0.223 365 S C 2.130 176.617 174.600 -0.188 0.000 1.032 365 S CA 0.728 58.806 58.200 -0.204 0.000 1.005 365 S CB -0.129 62.909 63.200 -0.270 0.000 0.867 365 S HN 0.265 nan 8.310 nan 0.000 0.449 366 I N 1.407 121.868 120.570 -0.181 0.000 2.179 366 I HA -0.199 3.965 4.170 -0.010 0.000 0.242 366 I C 2.592 178.599 176.117 -0.183 0.000 1.088 366 I CA 1.191 62.377 61.300 -0.189 0.000 1.357 366 I CB -0.264 37.617 38.000 -0.199 0.000 1.051 366 I HN 0.231 nan 8.210 nan 0.000 0.409 367 K N 1.249 121.549 120.400 -0.166 0.000 2.074 367 K HA -0.278 4.036 4.320 -0.010 0.000 0.209 367 K C 2.144 178.707 176.600 -0.062 0.000 1.048 367 K CA 1.768 58.025 56.287 -0.051 0.000 0.926 367 K CB -0.003 32.388 32.500 -0.180 0.000 0.713 367 K HN 0.026 nan 8.250 nan 0.000 0.444 368 K N 0.668 121.003 120.400 -0.107 0.000 2.103 368 K HA -0.061 4.253 4.320 -0.010 0.000 0.207 368 K C 1.507 178.071 176.600 -0.060 0.000 1.048 368 K CA 1.118 57.354 56.287 -0.085 0.000 0.930 368 K CB -0.012 32.427 32.500 -0.101 0.000 0.716 368 K HN 0.189 nan 8.250 nan 0.000 0.444 369 L N 1.251 122.435 121.223 -0.067 0.000 2.715 369 L HA 0.079 4.412 4.340 -0.010 0.000 0.238 369 L C -0.138 176.724 176.870 -0.014 0.000 1.212 369 L CA -0.260 54.553 54.840 -0.046 0.000 1.017 369 L CB -0.059 41.959 42.059 -0.067 0.000 1.269 369 L HN 0.107 nan 8.230 nan 0.000 0.452 370 Q N -0.191 119.613 119.800 0.007 0.000 2.256 370 Q HA 0.205 4.539 4.340 -0.010 0.000 0.257 370 Q C -0.347 175.694 176.000 0.069 0.000 0.936 370 Q CA -0.320 55.515 55.803 0.053 0.000 0.903 370 Q CB 1.573 30.366 28.738 0.092 0.000 1.263 370 Q HN 0.158 nan 8.270 nan 0.000 0.440 371 H N 4.332 123.407 119.070 0.008 0.000 3.017 371 H HA 0.068 4.617 4.556 -0.011 0.000 0.276 371 H C -0.364 174.969 175.328 0.008 0.000 1.062 371 H CA -0.210 55.840 56.048 0.003 0.000 1.486 371 H CB 0.419 30.181 29.762 -0.000 0.000 1.507 371 H HN 0.370 nan 8.280 nan 0.000 0.508 372 I N 8.445 128.782 120.570 -0.389 0.000 2.416 372 I HA 0.120 4.284 4.170 -0.010 0.000 0.288 372 I C -1.989 173.809 176.117 -0.532 0.000 1.051 372 I CA -2.343 58.767 61.300 -0.317 0.000 1.375 372 I CB 0.432 38.314 38.000 -0.198 0.000 1.407 372 I HN 0.510 nan 8.210 nan 0.000 0.516 373 P HA 0.403 nan 4.420 nan 0.000 0.292 373 P C -0.215 177.070 177.300 -0.025 0.000 1.287 373 P CA -0.651 62.393 63.100 -0.094 0.000 0.800 373 P CB 0.877 32.551 31.700 -0.043 0.000 0.945 374 M N 1.012 120.605 119.600 -0.011 0.000 2.167 374 M HA 0.129 4.603 4.480 -0.010 0.000 0.300 374 M C 1.154 177.464 176.300 0.017 0.000 1.171 374 M CA 0.099 55.414 55.300 0.024 0.000 1.171 374 M CB 0.226 32.841 32.600 0.024 0.000 1.396 374 M HN 0.445 nan 8.290 nan 0.000 0.466 375 S N 0.832 116.542 115.700 0.017 0.000 2.600 375 S HA 0.338 4.802 4.470 -0.010 0.000 0.265 375 S C 0.990 175.582 174.600 -0.013 0.000 1.325 375 S CA -0.360 57.833 58.200 -0.012 0.000 1.002 375 S CB 1.009 64.187 63.200 -0.038 0.000 0.921 375 S HN 0.732 nan 8.310 nan 0.000 0.554 376 A N 1.883 124.690 122.820 -0.021 0.000 1.869 376 A HA -0.225 4.089 4.320 -0.010 0.000 0.218 376 A C 1.925 179.533 177.584 0.041 0.000 1.203 376 A CA 2.030 54.080 52.037 0.022 0.000 0.638 376 A CB -1.361 17.678 19.000 0.066 0.000 0.831 376 A HN 1.009 nan 8.150 nan 0.000 0.450 377 D N -0.824 119.594 120.400 0.029 0.000 2.224 377 D HA -0.151 4.483 4.640 -0.010 0.000 0.205 377 D C 1.713 178.029 176.300 0.026 0.000 0.965 377 D CA 1.270 55.319 54.000 0.081 0.000 0.852 377 D CB -0.591 40.293 40.800 0.140 0.000 0.947 377 D HN 0.723 nan 8.370 nan 0.000 0.494 378 E N 0.906 121.109 120.200 0.005 0.000 2.107 378 E HA -0.073 4.271 4.350 -0.010 0.000 0.191 378 E C 2.144 178.700 176.600 -0.073 0.000 0.982 378 E CA 0.915 57.316 56.400 0.001 0.000 0.809 378 E CB -0.046 29.688 29.700 0.057 0.000 0.756 378 E HN 0.255 nan 8.360 nan 0.000 0.459 379 A N 0.531 123.324 122.820 -0.044 0.000 1.908 379 A HA -0.166 4.148 4.320 -0.010 0.000 0.218 379 A C 2.398 179.935 177.584 -0.079 0.000 1.181 379 A CA 1.541 53.542 52.037 -0.061 0.000 0.627 379 A CB -0.816 18.169 19.000 -0.025 0.000 0.818 379 A HN 0.223 nan 8.150 nan 0.000 0.445 380 V N -0.571 119.315 119.914 -0.048 0.000 2.282 380 V HA -0.383 3.731 4.120 -0.010 0.000 0.249 380 V C 2.701 178.748 176.094 -0.078 0.000 1.057 380 V CA 2.265 64.537 62.300 -0.047 0.000 1.032 380 V CB -1.219 30.594 31.823 -0.017 0.000 0.645 380 V HN 0.736 nan 8.190 nan 0.000 0.447 381 C N -0.793 118.445 119.300 -0.103 0.000 2.453 381 C HA -0.138 4.316 4.460 -0.010 0.000 0.277 381 C C 3.219 178.065 174.990 -0.240 0.000 1.262 381 C CA 1.255 60.193 59.018 -0.134 0.000 1.718 381 C CB -1.009 26.671 27.740 -0.100 0.000 2.031 381 C HN 0.688 nan 8.230 nan 0.000 0.480 382 S N 1.277 116.696 115.700 -0.469 0.000 2.414 382 S HA -0.238 4.226 4.470 -0.010 0.000 0.225 382 S C 2.031 176.614 174.600 -0.027 0.000 1.041 382 S CA 2.629 60.533 58.200 -0.493 0.000 1.114 382 S CB -0.615 62.302 63.200 -0.472 0.000 1.064 382 S HN 0.638 nan 8.310 nan 0.000 0.420 383 S N 1.714 117.398 115.700 -0.027 0.000 2.387 383 S HA -0.079 4.385 4.470 -0.010 0.000 0.230 383 S C 2.192 176.799 174.600 0.011 0.000 1.035 383 S CA 1.260 59.482 58.200 0.035 0.000 1.014 383 S CB -0.878 62.322 63.200 0.000 0.000 0.836 383 S HN 0.776 nan 8.310 nan 0.000 0.466 384 A N 0.662 123.457 122.820 -0.042 0.000 2.067 384 A HA 0.022 4.336 4.320 -0.010 0.000 0.219 384 A C 2.203 179.722 177.584 -0.108 0.000 1.158 384 A CA 1.102 53.097 52.037 -0.070 0.000 0.661 384 A CB -0.486 18.468 19.000 -0.076 0.000 0.801 384 A HN 0.377 nan 8.150 nan 0.000 0.452 385 V N 0.527 120.375 119.914 -0.111 0.000 2.535 385 V HA -0.177 3.937 4.120 -0.010 0.000 0.246 385 V C 2.329 178.196 176.094 -0.378 0.000 1.045 385 V CA 1.611 63.740 62.300 -0.285 0.000 1.058 385 V CB -0.896 30.767 31.823 -0.266 0.000 0.689 385 V HN 0.775 nan 8.190 nan 0.000 0.461 386 N N 0.659 119.358 118.700 -0.003 0.000 2.205 386 N HA -0.187 4.547 4.740 -0.010 0.000 0.186 386 N C 1.843 177.382 175.510 0.048 0.000 1.015 386 N CA 1.765 54.945 53.050 0.218 0.000 0.862 386 N CB 0.089 38.816 38.487 0.399 0.000 0.986 386 N HN 0.481 nan 8.380 nan 0.000 0.429 387 S N 0.245 115.923 115.700 -0.037 0.000 2.368 387 S HA -0.078 4.385 4.470 -0.010 0.000 0.225 387 S C 2.154 176.667 174.600 -0.145 0.000 1.030 387 S CA 0.956 59.106 58.200 -0.084 0.000 0.999 387 S CB -0.331 62.813 63.200 -0.093 0.000 0.844 387 S HN 0.180 nan 8.310 nan 0.000 0.459 388 V N 0.653 120.431 119.914 -0.226 0.000 2.343 388 V HA -0.194 3.919 4.120 -0.010 0.000 0.247 388 V C 2.038 177.954 176.094 -0.298 0.000 1.051 388 V CA 1.653 63.770 62.300 -0.304 0.000 1.036 388 V CB -0.894 30.661 31.823 -0.446 0.000 0.654 388 V HN 0.428 nan 8.190 nan 0.000 0.451 389 Y N 0.821 120.995 120.300 -0.211 0.000 2.242 389 Y HA -0.150 4.394 4.550 -0.009 0.000 0.291 389 Y C 2.561 178.343 175.900 -0.198 0.000 1.137 389 Y CA 1.415 59.377 58.100 -0.230 0.000 1.181 389 Y CB -0.439 37.840 38.460 -0.302 0.000 0.989 389 Y HN 0.369 nan 8.280 nan 0.000 0.527 390 E N -1.730 118.468 120.200 -0.003 0.000 2.208 390 E HA -0.126 4.218 4.350 -0.010 0.000 0.193 390 E C 1.808 178.358 176.600 -0.083 0.000 0.988 390 E CA 1.361 57.736 56.400 -0.042 0.000 0.828 390 E CB -0.080 29.602 29.700 -0.031 0.000 0.763 390 E HN 0.190 nan 8.360 nan 0.000 0.478 391 T N -0.568 113.909 114.554 -0.128 0.000 3.069 391 T HA 0.059 4.403 4.350 -0.010 0.000 0.252 391 T C 0.260 174.908 174.700 -0.088 0.000 1.053 391 T CA -0.033 61.942 62.100 -0.208 0.000 0.964 391 T CB -0.046 68.581 68.868 -0.401 0.000 1.005 391 T HN 0.009 nan 8.240 nan 0.000 0.532 392 K N 0.995 121.368 120.400 -0.044 0.000 3.035 392 K HA -0.159 4.155 4.320 -0.010 0.000 0.262 392 K C 0.115 176.735 176.600 0.034 0.000 1.024 392 K CA 0.090 56.382 56.287 0.007 0.000 0.748 392 K CB -1.673 30.854 32.500 0.044 0.000 1.247 392 K HN 0.547 nan 8.250 nan 0.000 0.482 393 A N 1.006 123.821 122.820 -0.009 0.000 2.511 393 A HA 0.003 4.317 4.320 -0.010 0.000 0.242 393 A C 0.947 178.522 177.584 -0.015 0.000 1.069 393 A CA 0.362 52.418 52.037 0.032 0.000 0.763 393 A CB 0.277 19.262 19.000 -0.025 0.000 1.001 393 A HN 0.384 nan 8.150 nan 0.000 0.498 394 K N 0.699 121.108 120.400 0.015 0.000 2.404 394 K HA 0.363 4.677 4.320 -0.010 0.000 0.194 394 K C 0.292 176.849 176.600 -0.072 0.000 1.023 394 K CA 0.878 57.157 56.287 -0.014 0.000 1.094 394 K CB 0.216 32.734 32.500 0.030 0.000 0.841 394 K HN 0.819 nan 8.250 nan 0.000 0.523 395 A N 0.683 123.465 122.820 -0.064 0.000 2.601 395 A HA 0.663 4.976 4.320 -0.010 0.000 0.291 395 A C -1.791 175.750 177.584 -0.072 0.000 1.075 395 A CA -0.728 51.255 52.037 -0.091 0.000 0.671 395 A CB 1.401 20.412 19.000 0.018 0.000 1.277 395 A HN 0.081 nan 8.150 nan 0.000 0.417 396 M N 1.039 120.591 119.600 -0.080 0.000 2.457 396 M HA 0.617 5.091 4.480 -0.010 0.000 0.300 396 M C -1.909 174.377 176.300 -0.023 0.000 1.141 396 M CA -0.689 54.574 55.300 -0.061 0.000 0.901 396 M CB 2.283 34.825 32.600 -0.098 0.000 1.687 396 M HN 0.504 nan 8.290 nan 0.000 0.449 397 V N 3.910 123.819 119.914 -0.007 0.000 2.444 397 V HA 0.603 4.717 4.120 -0.010 0.000 0.294 397 V C -1.118 174.979 176.094 0.005 0.000 1.022 397 V CA -0.694 61.610 62.300 0.006 0.000 0.850 397 V CB 1.867 33.702 31.823 0.019 0.000 0.992 397 V HN 0.631 nan 8.190 nan 0.000 0.426 398 V N 7.217 127.131 119.914 -0.000 0.000 2.604 398 V HA 0.606 4.720 4.120 -0.010 0.000 0.305 398 V C -0.739 175.358 176.094 0.004 0.000 1.043 398 V CA -0.554 61.752 62.300 0.010 0.000 0.888 398 V CB 2.028 33.856 31.823 0.008 0.000 0.995 398 V HN 0.734 nan 8.190 nan 0.000 0.429 399 L N 6.002 127.237 121.223 0.019 0.000 2.272 399 L HA 0.590 4.923 4.340 -0.010 0.000 0.284 399 L C 0.005 176.884 176.870 0.014 0.000 1.045 399 L CA 0.044 54.880 54.840 -0.006 0.000 0.842 399 L CB 1.244 43.286 42.059 -0.028 0.000 1.224 399 L HN 0.645 nan 8.230 nan 0.000 0.430 400 S N 1.650 117.357 115.700 0.011 0.000 2.647 400 S HA 0.387 4.850 4.470 -0.010 0.000 0.300 400 S C 0.426 175.041 174.600 0.026 0.000 1.129 400 S CA -0.649 57.568 58.200 0.028 0.000 1.029 400 S CB 1.207 64.429 63.200 0.037 0.000 1.007 400 S HN 0.561 nan 8.310 nan 0.000 0.484 401 N N 2.069 120.786 118.700 0.030 0.000 2.197 401 N HA -0.058 4.676 4.740 -0.010 0.000 0.184 401 N C 2.034 177.569 175.510 0.042 0.000 1.030 401 N CA 1.982 55.053 53.050 0.035 0.000 0.851 401 N CB -0.747 37.758 38.487 0.030 0.000 1.003 401 N HN 0.804 nan 8.380 nan 0.000 0.430 402 T N -3.029 111.550 114.554 0.042 0.000 2.821 402 T HA 0.123 4.467 4.350 -0.010 0.000 0.267 402 T C 1.581 176.304 174.700 0.038 0.000 1.046 402 T CA 1.610 63.734 62.100 0.040 0.000 1.139 402 T CB -0.261 68.632 68.868 0.043 0.000 0.871 402 T HN 0.348 nan 8.240 nan 0.000 0.454 403 G N 0.852 109.677 108.800 0.041 0.000 2.253 403 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.209 403 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.209 403 G C 1.136 176.062 174.900 0.044 0.000 0.997 403 G CA 0.267 45.390 45.100 0.039 0.000 0.640 403 G HN 0.432 nan 8.290 nan 0.000 0.496 404 R N 1.119 121.648 120.500 0.048 0.000 2.097 404 R HA -0.110 4.224 4.340 -0.010 0.000 0.236 404 R C 2.787 179.124 176.300 0.062 0.000 1.135 404 R CA 2.158 58.290 56.100 0.053 0.000 0.934 404 R CB -0.655 29.676 30.300 0.053 0.000 0.846 404 R HN 0.481 nan 8.270 nan 0.000 0.431 405 S N 0.939 116.678 115.700 0.065 0.000 2.383 405 S HA -0.174 4.289 4.470 -0.010 0.000 0.229 405 S C 2.137 176.772 174.600 0.059 0.000 1.030 405 S CA 1.245 59.486 58.200 0.068 0.000 1.002 405 S CB -0.313 62.928 63.200 0.068 0.000 0.829 405 S HN 0.485 nan 8.310 nan 0.000 0.467 406 A N 2.327 125.176 122.820 0.049 0.000 1.865 406 A HA -0.138 4.176 4.320 -0.010 0.000 0.217 406 A C 2.255 179.872 177.584 0.055 0.000 1.191 406 A CA 1.490 53.552 52.037 0.041 0.000 0.623 406 A CB -0.570 18.448 19.000 0.031 0.000 0.826 406 A HN 0.420 nan 8.150 nan 0.000 0.444 407 R N -1.299 119.238 120.500 0.060 0.000 2.073 407 R HA -0.121 4.213 4.340 -0.010 0.000 0.234 407 R C 2.086 178.448 176.300 0.103 0.000 1.134 407 R CA 1.436 57.578 56.100 0.071 0.000 0.952 407 R CB -0.646 29.691 30.300 0.062 0.000 0.850 407 R HN 0.452 nan 8.270 nan 0.000 0.433 408 L N 0.871 122.162 121.223 0.113 0.000 2.189 408 L HA -0.168 4.165 4.340 -0.010 0.000 0.214 408 L C 1.938 178.945 176.870 0.228 0.000 1.097 408 L CA 1.506 56.447 54.840 0.168 0.000 0.764 408 L CB -0.163 41.975 42.059 0.131 0.000 0.900 408 L HN -0.038 nan 8.230 nan 0.000 0.436 409 V N -0.642 119.362 119.914 0.150 0.000 2.302 409 V HA -0.165 3.948 4.120 -0.010 0.000 0.243 409 V C 2.673 178.881 176.094 0.189 0.000 1.036 409 V CA 1.375 63.761 62.300 0.142 0.000 1.020 409 V CB -1.137 30.718 31.823 0.055 0.000 0.657 409 V HN 0.534 nan 8.190 nan 0.000 0.453 410 A N -0.166 122.729 122.820 0.126 0.000 2.084 410 A HA -0.311 4.003 4.320 -0.010 0.000 0.221 410 A C 2.267 179.935 177.584 0.140 0.000 1.161 410 A CA 2.241 54.342 52.037 0.106 0.000 0.653 410 A CB -0.626 18.414 19.000 0.067 0.000 0.802 410 A HN 0.565 nan 8.150 nan 0.000 0.457 411 K N -1.464 119.046 120.400 0.185 0.000 2.152 411 K HA -0.169 4.144 4.320 -0.010 0.000 0.206 411 K C 0.865 177.499 176.600 0.056 0.000 1.048 411 K CA 1.675 58.029 56.287 0.113 0.000 0.933 411 K CB -0.264 32.307 32.500 0.118 0.000 0.721 411 K HN 0.622 nan 8.250 nan 0.000 0.447 412 Y N 0.841 121.272 120.300 0.217 0.000 2.493 412 Y HA 0.231 4.776 4.550 -0.008 0.000 0.275 412 Y C -0.327 175.824 175.900 0.419 0.000 1.183 412 Y CA -0.529 57.805 58.100 0.390 0.000 1.258 412 Y CB 0.512 39.263 38.460 0.485 0.000 1.108 412 Y HN -0.081 nan 8.280 nan 0.000 0.521 413 R N 0.400 121.091 120.500 0.317 0.000 2.974 413 R HA -0.156 4.178 4.340 -0.010 0.000 0.258 413 R C -3.024 173.397 176.300 0.202 0.000 0.892 413 R CA 0.157 56.389 56.100 0.220 0.000 0.664 413 R CB -1.690 28.750 30.300 0.234 0.000 1.478 413 R HN 0.276 nan 8.270 nan 0.000 0.498 414 P HA 0.039 nan 4.420 nan 0.000 0.276 414 P C 0.315 177.553 177.300 -0.104 0.000 1.252 414 P CA -0.342 62.590 63.100 -0.279 0.000 0.802 414 P CB 0.462 31.967 31.700 -0.324 0.000 1.035 415 N N -0.239 118.334 118.700 -0.212 0.000 2.313 415 N HA 0.033 4.767 4.740 -0.010 0.000 0.207 415 N C 0.039 175.594 175.510 0.074 0.000 1.141 415 N CA -0.351 52.736 53.050 0.063 0.000 0.830 415 N CB -1.163 37.450 38.487 0.211 0.000 1.008 415 N HN 0.435 nan 8.380 nan 0.000 0.481 416 C N -2.141 117.119 119.300 -0.068 0.000 3.044 416 C HA 0.777 5.231 4.460 -0.010 0.000 0.315 416 C C -2.962 171.680 174.990 -0.579 0.000 1.320 416 C CA -2.173 56.699 59.018 -0.244 0.000 1.582 416 C CB 1.572 29.165 27.740 -0.244 0.000 2.039 416 C HN 0.009 nan 8.230 nan 0.000 0.466 417 P HA 0.373 nan 4.420 nan 0.000 0.271 417 P C -0.795 176.246 177.300 -0.431 0.000 1.216 417 P CA 0.235 62.707 63.100 -1.046 0.000 0.776 417 P CB 0.233 31.100 31.700 -1.388 0.000 0.881 418 I N 2.793 123.218 120.570 -0.242 0.000 2.306 418 I HA 0.157 4.320 4.170 -0.010 0.000 0.288 418 I C -0.146 175.943 176.117 -0.047 0.000 1.036 418 I CA -0.847 60.386 61.300 -0.111 0.000 1.221 418 I CB 1.015 38.977 38.000 -0.064 0.000 1.385 418 I HN -0.024 nan 8.210 nan 0.000 0.472 419 V N 6.046 125.955 119.914 -0.008 0.000 2.432 419 V HA 0.088 4.202 4.120 -0.010 0.000 0.271 419 V C 0.104 176.180 176.094 -0.030 0.000 1.046 419 V CA -0.399 61.907 62.300 0.011 0.000 0.945 419 V CB 1.251 33.135 31.823 0.101 0.000 0.992 419 V HN 0.844 nan 8.190 nan 0.000 0.471 420 C N 6.977 126.240 119.300 -0.062 0.000 2.281 420 C HA 0.663 5.117 4.460 -0.010 0.000 0.323 420 C C -0.016 174.938 174.990 -0.060 0.000 1.270 420 C CA -0.396 58.596 59.018 -0.044 0.000 1.559 420 C CB 0.183 27.909 27.740 -0.022 0.000 2.239 420 C HN 0.698 nan 8.230 nan 0.000 0.488 421 V N 6.647 126.531 119.914 -0.049 0.000 2.364 421 V HA 0.521 4.635 4.120 -0.010 0.000 0.272 421 V C 0.592 176.667 176.094 -0.032 0.000 1.036 421 V CA 0.282 62.550 62.300 -0.053 0.000 0.880 421 V CB 1.338 33.107 31.823 -0.089 0.000 0.991 421 V HN 0.970 nan 8.190 nan 0.000 0.460 422 T N 2.303 116.866 114.554 0.015 0.000 2.900 422 T HA 0.350 4.694 4.350 -0.010 0.000 0.295 422 T C 1.056 175.807 174.700 0.084 0.000 1.044 422 T CA 0.234 62.362 62.100 0.046 0.000 0.995 422 T CB 1.848 70.756 68.868 0.067 0.000 1.072 422 T HN 0.826 nan 8.240 nan 0.000 0.473 423 T N 1.699 116.295 114.554 0.070 0.000 3.043 423 T HA 0.233 4.577 4.350 -0.010 0.000 0.263 423 T C 0.748 175.548 174.700 0.167 0.000 1.094 423 T CA 0.291 62.417 62.100 0.043 0.000 1.127 423 T CB -0.056 68.838 68.868 0.044 0.000 0.905 423 T HN 0.504 nan 8.240 nan 0.000 0.490 424 R N 0.684 121.309 120.500 0.208 0.000 2.229 424 R HA 0.484 4.818 4.340 -0.010 0.000 0.328 424 R C 0.606 177.053 176.300 0.246 0.000 1.009 424 R CA -0.589 55.648 56.100 0.228 0.000 0.864 424 R CB 1.295 31.659 30.300 0.107 0.000 1.085 424 R HN 0.038 nan 8.270 nan 0.000 0.453 425 L N 2.975 124.294 121.223 0.159 0.000 2.141 425 L HA -0.172 4.162 4.340 -0.010 0.000 0.209 425 L C 2.272 179.091 176.870 -0.086 0.000 1.094 425 L CA 1.828 56.575 54.840 -0.155 0.000 0.763 425 L CB -0.361 41.350 42.059 -0.580 0.000 0.908 425 L HN 0.681 nan 8.230 nan 0.000 0.437 426 Q N -1.185 118.591 119.800 -0.041 0.000 2.084 426 Q HA -0.213 4.121 4.340 -0.010 0.000 0.202 426 Q C 1.813 177.807 176.000 -0.011 0.000 0.978 426 Q CA 2.245 58.028 55.803 -0.035 0.000 0.844 426 Q CB -0.060 28.662 28.738 -0.025 0.000 0.898 426 Q HN 0.547 nan 8.270 nan 0.000 0.426 427 T N 0.102 114.667 114.554 0.019 0.000 2.849 427 T HA -0.168 4.175 4.350 -0.010 0.000 0.270 427 T C 1.928 176.642 174.700 0.023 0.000 1.066 427 T CA 1.241 63.358 62.100 0.027 0.000 1.130 427 T CB -0.415 68.481 68.868 0.046 0.000 0.864 427 T HN 0.427 nan 8.240 nan 0.000 0.481 428 C N 1.439 120.752 119.300 0.022 0.000 2.446 428 C HA 0.005 4.459 4.460 -0.010 0.000 0.277 428 C C 2.837 177.825 174.990 -0.002 0.000 1.275 428 C CA 0.217 59.242 59.018 0.011 0.000 1.727 428 C CB -0.970 26.774 27.740 0.007 0.000 2.010 428 C HN 0.561 nan 8.230 nan 0.000 0.486 429 R N 0.586 121.076 120.500 -0.016 0.000 2.062 429 R HA -0.104 4.229 4.340 -0.010 0.000 0.229 429 R C 2.270 178.569 176.300 -0.002 0.000 1.128 429 R CA 1.033 57.124 56.100 -0.016 0.000 0.960 429 R CB -0.415 29.863 30.300 -0.035 0.000 0.855 429 R HN 0.634 nan 8.270 nan 0.000 0.432 430 Q N 0.506 120.305 119.800 -0.002 0.000 2.364 430 Q HA -0.047 4.287 4.340 -0.010 0.000 0.207 430 Q C 1.731 177.745 176.000 0.024 0.000 0.970 430 Q CA 0.770 56.577 55.803 0.008 0.000 0.888 430 Q CB 0.152 28.893 28.738 0.005 0.000 0.951 430 Q HN 0.397 nan 8.270 nan 0.000 0.469 431 L N 0.123 121.360 121.223 0.023 0.000 2.592 431 L HA 0.014 4.348 4.340 -0.010 0.000 0.227 431 L C 0.811 177.702 176.870 0.035 0.000 1.127 431 L CA -0.106 54.752 54.840 0.029 0.000 0.884 431 L CB 0.067 42.140 42.059 0.023 0.000 1.065 431 L HN 0.093 nan 8.230 nan 0.000 0.457 432 N N 0.588 119.309 118.700 0.036 0.000 2.575 432 N HA -0.046 4.688 4.740 -0.010 0.000 0.192 432 N C 1.343 176.887 175.510 0.058 0.000 1.200 432 N CA 0.638 53.715 53.050 0.045 0.000 0.897 432 N CB 0.073 38.585 38.487 0.041 0.000 0.990 432 N HN 0.528 nan 8.380 nan 0.000 0.449 433 I N -5.165 115.442 120.570 0.060 0.000 4.154 433 I HA 0.294 4.458 4.170 -0.010 0.000 0.334 433 I C -0.481 175.667 176.117 0.052 0.000 1.371 433 I CA -0.185 61.157 61.300 0.070 0.000 1.110 433 I CB 0.466 38.529 38.000 0.106 0.000 1.085 433 I HN -0.281 nan 8.210 nan 0.000 0.398 434 T N 2.911 117.492 114.554 0.046 0.000 2.795 434 T HA 0.231 4.575 4.350 -0.010 0.000 0.282 434 T C -0.180 174.541 174.700 0.035 0.000 0.980 434 T CA -0.357 61.767 62.100 0.039 0.000 1.012 434 T CB 1.594 70.487 68.868 0.042 0.000 0.936 434 T HN 0.259 nan 8.240 nan 0.000 0.457 435 Q N 1.940 121.754 119.800 0.023 0.000 2.361 435 Q HA 0.199 4.533 4.340 -0.010 0.000 0.276 435 Q C 0.948 176.970 176.000 0.038 0.000 1.022 435 Q CA 0.993 56.806 55.803 0.017 0.000 0.898 435 Q CB 0.226 28.952 28.738 -0.021 0.000 1.246 435 Q HN 1.137 nan 8.270 nan 0.000 0.410 436 G N 2.457 111.299 108.800 0.069 0.000 2.273 436 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.280 436 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.280 436 G C -0.452 174.480 174.900 0.053 0.000 1.047 436 G CA 0.311 45.486 45.100 0.124 0.000 0.869 436 G HN 0.555 nan 8.290 nan 0.000 0.502 437 V N -0.767 119.176 119.914 0.049 0.000 2.656 437 V HA 0.688 4.802 4.120 -0.010 0.000 0.307 437 V C -0.045 176.076 176.094 0.044 0.000 1.051 437 V CA -0.886 61.428 62.300 0.023 0.000 0.893 437 V CB 2.144 33.980 31.823 0.022 0.000 0.999 437 V HN 0.372 nan 8.190 nan 0.000 0.426 438 E N 1.467 121.687 120.200 0.034 0.000 2.222 438 E HA 0.633 4.977 4.350 -0.010 0.000 0.267 438 E C -1.128 175.404 176.600 -0.112 0.000 0.884 438 E CA -0.440 55.976 56.400 0.026 0.000 0.764 438 E CB 2.156 31.971 29.700 0.191 0.000 1.169 438 E HN 0.716 nan 8.360 nan 0.000 0.413 439 S N 1.367 116.984 115.700 -0.139 0.000 2.475 439 S HA 0.496 4.959 4.470 -0.010 0.000 0.298 439 S C -0.598 173.852 174.600 -0.250 0.000 1.119 439 S CA -0.816 57.299 58.200 -0.142 0.000 1.085 439 S CB 1.403 64.577 63.200 -0.044 0.000 1.028 439 S HN 0.230 nan 8.310 nan 0.000 0.489 440 V N 3.716 123.499 119.914 -0.219 0.000 2.407 440 V HA 0.370 4.483 4.120 -0.010 0.000 0.291 440 V C -0.729 175.390 176.094 0.041 0.000 1.018 440 V CA -0.769 61.423 62.300 -0.180 0.000 0.842 440 V CB 0.993 32.645 31.823 -0.286 0.000 0.996 440 V HN 0.868 nan 8.190 nan 0.000 0.426 441 F N 6.388 126.313 119.950 -0.041 0.000 2.471 441 F HA 0.455 4.979 4.527 -0.006 0.000 0.365 441 F C -0.453 175.386 175.800 0.065 0.000 1.095 441 F CA -1.048 56.957 58.000 0.008 0.000 1.174 441 F CB 0.430 39.419 39.000 -0.017 0.000 1.105 441 F HN 0.462 nan 8.300 nan 0.000 0.535 442 F N 7.050 126.642 119.950 -0.596 0.000 2.334 442 F HA 0.249 4.774 4.527 -0.004 0.000 0.367 442 F C 0.128 175.373 175.800 -0.925 0.000 1.115 442 F CA -0.845 56.813 58.000 -0.570 0.000 1.116 442 F CB 0.000 38.822 39.000 -0.297 0.000 1.230 442 F HN 0.381 nan 8.300 nan 0.000 0.484 443 D N 5.064 124.667 120.400 -1.329 0.000 2.349 443 D HA 0.114 4.748 4.640 -0.010 0.000 0.266 443 D C 0.877 176.722 176.300 -0.758 0.000 1.293 443 D CA 0.457 53.849 54.000 -1.015 0.000 0.926 443 D CB 1.526 42.015 40.800 -0.518 0.000 1.090 443 D HN 0.747 nan 8.370 nan 0.000 0.502 444 A N 3.873 126.428 122.820 -0.443 0.000 1.970 444 A HA -0.117 4.197 4.320 -0.010 0.000 0.216 444 A C 1.490 178.955 177.584 -0.199 0.000 1.170 444 A CA 0.781 52.664 52.037 -0.256 0.000 0.645 444 A CB 0.173 19.078 19.000 -0.158 0.000 0.816 444 A HN 0.428 nan 8.150 nan 0.000 0.447 445 D N -0.813 119.497 120.400 -0.150 0.000 2.340 445 D HA 0.044 4.678 4.640 -0.010 0.000 0.220 445 D C 1.260 177.507 176.300 -0.089 0.000 1.039 445 D CA 1.034 54.984 54.000 -0.083 0.000 0.866 445 D CB 0.201 40.981 40.800 -0.033 0.000 0.913 445 D HN 0.807 nan 8.370 nan 0.000 0.523 446 K N -0.723 119.586 120.400 -0.151 0.000 2.585 446 K HA 0.230 4.544 4.320 -0.010 0.000 0.210 446 K C 0.531 177.016 176.600 -0.193 0.000 1.294 446 K CA -0.055 56.149 56.287 -0.139 0.000 1.025 446 K CB 0.257 32.691 32.500 -0.110 0.000 1.076 446 K HN -0.024 nan 8.250 nan 0.000 0.613 447 L N 0.988 122.044 121.223 -0.277 0.000 3.086 447 L HA 0.398 4.732 4.340 -0.010 0.000 0.274 447 L C 0.321 177.094 176.870 -0.162 0.000 1.184 447 L CA 0.052 54.708 54.840 -0.308 0.000 1.002 447 L CB 1.397 43.084 42.059 -0.620 0.000 1.383 447 L HN 0.485 nan 8.230 nan 0.000 0.582 448 G N -0.723 108.024 108.800 -0.088 0.000 2.730 448 G HA2 -0.220 3.733 3.960 -0.010 0.000 0.686 448 G HA3 -0.220 3.733 3.960 -0.010 0.000 0.686 448 G C 0.221 175.196 174.900 0.125 0.000 1.343 448 G CA -0.262 44.861 45.100 0.039 0.000 0.826 448 G HN 0.167 nan 8.290 nan 0.000 0.582 449 H N 0.610 119.712 119.070 0.053 0.000 2.321 449 H HA -0.085 4.463 4.556 -0.014 0.000 0.300 449 H C 1.594 176.972 175.328 0.084 0.000 1.087 449 H CA 2.286 58.374 56.048 0.067 0.000 1.319 449 H CB 0.087 29.867 29.762 0.030 0.000 1.379 449 H HN 0.841 nan 8.280 nan 0.000 0.501 450 D N 0.932 121.449 120.400 0.195 0.000 2.956 450 D HA -0.128 4.506 4.640 -0.010 0.000 0.240 450 D C 0.985 177.308 176.300 0.039 0.000 1.141 450 D CA 0.686 54.755 54.000 0.114 0.000 0.820 450 D CB -0.652 40.209 40.800 0.101 0.000 0.988 450 D HN 0.640 nan 8.370 nan 0.000 0.417 451 E N 0.244 120.477 120.200 0.054 0.000 2.511 451 E HA 0.026 4.370 4.350 -0.010 0.000 0.196 451 E C 1.699 178.283 176.600 -0.027 0.000 1.066 451 E CA 0.816 57.225 56.400 0.015 0.000 0.871 451 E CB -0.126 29.591 29.700 0.029 0.000 0.863 451 E HN 0.485 nan 8.360 nan 0.000 0.520 452 G N 1.537 110.318 108.800 -0.032 0.000 2.939 452 G HA2 -0.083 3.871 3.960 -0.010 0.000 0.210 452 G HA3 -0.083 3.871 3.960 -0.010 0.000 0.210 452 G C 0.741 175.554 174.900 -0.144 0.000 1.160 452 G CA -0.054 45.008 45.100 -0.063 0.000 0.770 452 G HN 0.104 nan 8.290 nan 0.000 0.543 453 K N -0.411 119.878 120.400 -0.184 0.000 3.572 453 K HA -0.280 4.033 4.320 -0.010 0.000 0.306 453 K C 1.308 177.732 176.600 -0.294 0.000 1.286 453 K CA 1.738 57.836 56.287 -0.316 0.000 1.010 453 K CB -1.328 30.836 32.500 -0.559 0.000 1.268 453 K HN 0.589 nan 8.250 nan 0.000 0.438 454 E N 0.376 120.443 120.200 -0.221 0.000 2.058 454 E HA -0.179 4.165 4.350 -0.010 0.000 0.194 454 E C 1.770 178.213 176.600 -0.262 0.000 0.997 454 E CA 1.815 58.066 56.400 -0.249 0.000 0.801 454 E CB -0.279 29.244 29.700 -0.296 0.000 0.746 454 E HN 0.603 nan 8.360 nan 0.000 0.450 455 H N -0.070 118.922 119.070 -0.129 0.000 2.428 455 H HA 0.095 4.648 4.556 -0.006 0.000 0.296 455 H C 2.095 177.325 175.328 -0.164 0.000 1.062 455 H CA 0.944 56.947 56.048 -0.075 0.000 1.350 455 H CB 0.203 29.990 29.762 0.043 0.000 1.403 455 H HN -0.013 nan 8.280 nan 0.000 0.533 456 R N -0.039 120.271 120.500 -0.316 0.000 2.057 456 R HA -0.080 4.253 4.340 -0.010 0.000 0.229 456 R C 2.267 178.430 176.300 -0.229 0.000 1.136 456 R CA 1.281 57.075 56.100 -0.509 0.000 0.952 456 R CB -0.471 29.378 30.300 -0.752 0.000 0.848 456 R HN 0.129 nan 8.270 nan 0.000 0.430 457 V N 1.352 121.144 119.914 -0.203 0.000 2.282 457 V HA -0.291 3.823 4.120 -0.010 0.000 0.249 457 V C 2.411 178.471 176.094 -0.056 0.000 1.057 457 V CA 2.142 64.372 62.300 -0.116 0.000 1.032 457 V CB -0.720 31.031 31.823 -0.121 0.000 0.645 457 V HN 0.450 nan 8.190 nan 0.000 0.447 458 A N -0.648 122.138 122.820 -0.057 0.000 2.066 458 A HA 0.075 4.389 4.320 -0.010 0.000 0.218 458 A C 2.331 179.932 177.584 0.028 0.000 1.157 458 A CA 1.631 53.659 52.037 -0.015 0.000 0.670 458 A CB -0.484 18.498 19.000 -0.029 0.000 0.804 458 A HN 0.567 nan 8.150 nan 0.000 0.453 459 A N -0.356 122.487 122.820 0.039 0.000 1.897 459 A HA 0.216 4.530 4.320 -0.010 0.000 0.215 459 A C 2.364 180.007 177.584 0.099 0.000 1.181 459 A CA 1.601 53.693 52.037 0.091 0.000 0.620 459 A CB -1.254 17.831 19.000 0.140 0.000 0.821 459 A HN 0.645 nan 8.150 nan 0.000 0.443 460 G N -0.440 108.394 108.800 0.057 0.000 2.422 460 G HA2 -0.119 3.835 3.960 -0.010 0.000 0.218 460 G HA3 -0.119 3.835 3.960 -0.010 0.000 0.218 460 G C 1.455 176.437 174.900 0.137 0.000 1.146 460 G CA 1.287 46.436 45.100 0.081 0.000 0.769 460 G HN 0.315 nan 8.290 nan 0.000 0.547 461 V N 0.633 120.598 119.914 0.085 0.000 2.515 461 V HA -0.103 4.011 4.120 -0.010 0.000 0.250 461 V C 2.622 178.760 176.094 0.073 0.000 1.058 461 V CA 2.082 64.426 62.300 0.074 0.000 1.064 461 V CB -0.079 31.766 31.823 0.037 0.000 0.675 461 V HN 0.421 nan 8.190 nan 0.000 0.461 462 E N 0.328 120.577 120.200 0.082 0.000 2.072 462 E HA -0.216 4.127 4.350 -0.010 0.000 0.191 462 E C 1.896 178.537 176.600 0.068 0.000 0.985 462 E CA 1.382 57.819 56.400 0.062 0.000 0.801 462 E CB -0.464 29.278 29.700 0.070 0.000 0.750 462 E HN 0.516 nan 8.360 nan 0.000 0.452 463 F N 0.701 120.645 119.950 -0.008 0.000 2.095 463 F HA -0.182 4.338 4.527 -0.011 0.000 0.298 463 F C 2.059 177.813 175.800 -0.076 0.000 1.104 463 F CA 1.891 59.876 58.000 -0.025 0.000 1.232 463 F CB -0.650 38.358 39.000 0.013 0.000 0.987 463 F HN 0.119 nan 8.300 nan 0.000 0.475 464 A N 0.297 123.178 122.820 0.103 0.000 1.883 464 A HA -0.214 4.100 4.320 -0.010 0.000 0.217 464 A C 2.321 179.803 177.584 -0.169 0.000 1.186 464 A CA 1.801 53.848 52.037 0.016 0.000 0.624 464 A CB -0.728 18.377 19.000 0.174 0.000 0.822 464 A HN 0.386 nan 8.150 nan 0.000 0.444 465 K N 0.152 120.492 120.400 -0.100 0.000 2.097 465 K HA -0.130 4.184 4.320 -0.010 0.000 0.206 465 K C 2.473 178.960 176.600 -0.188 0.000 1.049 465 K CA 1.640 57.860 56.287 -0.112 0.000 0.933 465 K CB -0.230 32.235 32.500 -0.058 0.000 0.717 465 K HN 0.713 nan 8.250 nan 0.000 0.442 466 S N 0.750 116.301 115.700 -0.248 0.000 2.371 466 S HA -0.023 4.441 4.470 -0.010 0.000 0.224 466 S C 1.783 176.140 174.600 -0.404 0.000 1.029 466 S CA 0.693 58.726 58.200 -0.279 0.000 0.978 466 S CB -0.004 63.045 63.200 -0.250 0.000 0.833 466 S HN 0.039 nan 8.310 nan 0.000 0.466 467 K N 1.423 121.419 120.400 -0.673 0.000 2.525 467 K HA 0.147 4.461 4.320 -0.010 0.000 0.192 467 K C 1.068 177.249 176.600 -0.698 0.000 1.029 467 K CA 0.582 56.375 56.287 -0.825 0.000 1.029 467 K CB -0.699 30.995 32.500 -1.343 0.000 0.814 467 K HN 0.670 nan 8.250 nan 0.000 0.503 468 G N 1.610 110.130 108.800 -0.466 0.000 2.298 468 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.287 468 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.287 468 G C 0.211 175.070 174.900 -0.069 0.000 1.075 468 G CA 0.251 45.221 45.100 -0.216 0.000 0.960 468 G HN 0.214 nan 8.290 nan 0.000 0.502 469 Y N -1.028 119.234 120.300 -0.063 0.000 2.353 469 Y HA 0.355 4.898 4.550 -0.012 0.000 0.294 469 Y C 1.809 177.688 175.900 -0.035 0.000 1.135 469 Y CA 0.213 58.285 58.100 -0.047 0.000 1.176 469 Y CB -0.277 38.140 38.460 -0.072 0.000 1.124 469 Y HN 0.711 nan 8.280 nan 0.000 0.537 470 V N -0.887 119.095 119.914 0.115 0.000 2.715 470 V HA 0.562 4.676 4.120 -0.010 0.000 0.310 470 V C -0.424 175.672 176.094 0.003 0.000 1.054 470 V CA -1.179 61.149 62.300 0.047 0.000 0.928 470 V CB 1.930 33.776 31.823 0.039 0.000 1.007 470 V HN 0.149 nan 8.190 nan 0.000 0.437 471 Q N 0.978 120.771 119.800 -0.011 0.000 2.738 471 Q HA 0.475 4.809 4.340 -0.010 0.000 0.197 471 Q C -0.461 175.515 176.000 -0.040 0.000 1.012 471 Q CA -0.829 54.958 55.803 -0.026 0.000 0.968 471 Q CB 0.970 29.694 28.738 -0.024 0.000 1.590 471 Q HN 0.830 nan 8.270 nan 0.000 0.490 472 T N 0.660 115.188 114.554 -0.043 0.000 2.723 472 T HA 0.408 4.752 4.350 -0.010 0.000 0.297 472 T C 0.503 175.159 174.700 -0.073 0.000 0.925 472 T CA 0.523 62.591 62.100 -0.053 0.000 1.030 472 T CB 0.182 69.025 68.868 -0.042 0.000 0.905 472 T HN 0.871 nan 8.240 nan 0.000 0.502 473 G N 3.192 111.929 108.800 -0.106 0.000 2.154 473 G HA2 -0.146 3.808 3.960 -0.010 0.000 0.186 473 G HA3 -0.146 3.808 3.960 -0.010 0.000 0.186 473 G C -0.332 174.417 174.900 -0.252 0.000 1.000 473 G CA -0.703 44.298 45.100 -0.165 0.000 0.664 473 G HN 0.606 nan 8.290 nan 0.000 0.513 474 D N -0.548 119.732 120.400 -0.200 0.000 2.332 474 D HA 0.606 5.240 4.640 -0.010 0.000 0.252 474 D C -0.048 176.107 176.300 -0.242 0.000 1.050 474 D CA -0.139 53.742 54.000 -0.198 0.000 0.970 474 D CB 0.605 41.369 40.800 -0.060 0.000 1.141 474 D HN 0.091 nan 8.370 nan 0.000 0.485 475 Y N -0.085 120.207 120.300 -0.014 0.000 2.308 475 Y HA 0.351 4.893 4.550 -0.013 0.000 0.329 475 Y C 0.325 176.208 175.900 -0.029 0.000 1.111 475 Y CA -0.643 57.444 58.100 -0.023 0.000 1.179 475 Y CB 1.380 39.822 38.460 -0.030 0.000 1.201 475 Y HN 0.189 nan 8.280 nan 0.000 0.483 476 C N 4.251 123.642 119.300 0.152 0.000 2.535 476 C HA 0.820 5.273 4.460 -0.010 0.000 0.319 476 C C -1.099 173.919 174.990 0.047 0.000 1.171 476 C CA -0.645 58.413 59.018 0.068 0.000 1.394 476 C CB -0.231 27.538 27.740 0.047 0.000 1.990 476 C HN 0.622 nan 8.230 nan 0.000 0.466 477 V N 6.347 126.262 119.914 0.002 0.000 2.427 477 V HA 0.601 4.715 4.120 -0.010 0.000 0.286 477 V C -0.167 175.918 176.094 -0.015 0.000 1.034 477 V CA -0.393 61.894 62.300 -0.021 0.000 0.893 477 V CB 1.424 33.208 31.823 -0.065 0.000 0.982 477 V HN 0.706 nan 8.190 nan 0.000 0.452 478 V N 6.388 126.299 119.914 -0.006 0.000 2.444 478 V HA 0.553 4.667 4.120 -0.010 0.000 0.294 478 V C -0.341 175.751 176.094 -0.003 0.000 1.022 478 V CA -0.336 61.977 62.300 0.022 0.000 0.850 478 V CB 1.675 33.537 31.823 0.065 0.000 0.992 478 V HN 0.720 nan 8.190 nan 0.000 0.426 479 I N 5.598 126.171 120.570 0.004 0.000 2.530 479 I HA 0.809 4.973 4.170 -0.010 0.000 0.297 479 I C -0.264 175.863 176.117 0.016 0.000 1.011 479 I CA -0.334 60.930 61.300 -0.060 0.000 1.107 479 I CB 1.903 39.877 38.000 -0.042 0.000 1.285 479 I HN 1.008 nan 8.210 nan 0.000 0.436 489 A N 1.643 124.556 122.820 0.154 0.000 2.302 489 A HA 0.485 4.799 4.320 -0.010 0.000 0.295 489 A C -0.114 177.502 177.584 0.054 0.000 1.235 489 A CA -0.015 52.048 52.037 0.043 0.000 0.876 489 A CB -1.037 17.993 19.000 0.050 0.000 1.133 489 A HN 0.962 nan 8.150 nan 0.000 0.533 490 N N 1.380 120.036 118.700 -0.073 0.000 2.232 490 N HA 0.154 4.888 4.740 -0.010 0.000 0.240 490 N C -0.321 175.128 175.510 -0.101 0.000 1.307 490 N CA -0.359 52.665 53.050 -0.043 0.000 0.859 490 N CB 0.455 38.910 38.487 -0.052 0.000 1.260 490 N HN 0.634 nan 8.380 nan 0.000 0.501 491 Q N 1.097 120.787 119.800 -0.183 0.000 2.305 491 Q HA 0.318 4.651 4.340 -0.010 0.000 0.271 491 Q C -1.843 173.972 176.000 -0.307 0.000 1.046 491 Q CA -0.525 55.129 55.803 -0.248 0.000 0.798 491 Q CB 2.503 31.046 28.738 -0.325 0.000 1.286 491 Q HN 0.134 nan 8.270 nan 0.000 0.435 492 T N 3.124 117.557 114.554 -0.201 0.000 2.886 492 T HA 0.746 5.090 4.350 -0.010 0.000 0.292 492 T C -1.398 173.235 174.700 -0.112 0.000 1.012 492 T CA -0.457 61.549 62.100 -0.156 0.000 0.982 492 T CB 1.065 69.871 68.868 -0.103 0.000 1.018 492 T HN 0.699 nan 8.240 nan 0.000 0.451 493 R N 3.260 123.712 120.500 -0.081 0.000 2.673 493 R HA 0.646 4.980 4.340 -0.010 0.000 0.281 493 R C -0.983 175.306 176.300 -0.019 0.000 0.991 493 R CA -0.794 55.283 56.100 -0.038 0.000 0.896 493 R CB 2.140 32.434 30.300 -0.009 0.000 1.201 493 R HN 0.553 nan 8.270 nan 0.000 0.457 494 I N 4.354 124.918 120.570 -0.010 0.000 2.362 494 I HA 0.344 4.508 4.170 -0.010 0.000 0.289 494 I C -0.814 175.346 176.117 0.073 0.000 0.994 494 I CA -0.937 60.371 61.300 0.014 0.000 1.158 494 I CB 1.217 39.191 38.000 -0.045 0.000 1.315 494 I HN 0.389 nan 8.210 nan 0.000 0.451 495 L N 5.098 126.385 121.223 0.106 0.000 2.354 495 L HA 0.730 5.063 4.340 -0.010 0.000 0.264 495 L C -0.973 175.963 176.870 0.110 0.000 1.008 495 L CA -0.835 54.064 54.840 0.099 0.000 0.819 495 L CB 1.024 43.112 42.059 0.048 0.000 1.339 495 L HN 0.260 nan 8.230 nan 0.000 0.420 496 L N 2.236 123.487 121.223 0.046 0.000 2.418 496 L HA 0.672 5.005 4.340 -0.010 0.000 0.265 496 L C 0.035 176.875 176.870 -0.050 0.000 1.143 496 L CA -0.095 54.706 54.840 -0.066 0.000 0.809 496 L CB 1.645 43.648 42.059 -0.093 0.000 1.124 496 L HN 0.654 nan 8.230 nan 0.000 0.456 497 V N -1.020 118.848 119.914 -0.077 0.000 2.513 497 V HA 0.615 4.729 4.120 -0.010 0.000 0.299 497 V C -0.142 175.922 176.094 -0.050 0.000 1.035 497 V CA -0.850 61.422 62.300 -0.047 0.000 0.889 497 V CB 1.319 33.122 31.823 -0.034 0.000 0.988 497 V HN 0.774 nan 8.190 nan 0.000 0.440 498 E N 0.000 120.179 120.200 -0.034 0.000 2.725 498 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 498 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 498 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440