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 1pkl_1_G 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 ADHKVKGYAN 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 0.000 174.639 174.600 0.065 0.000 1.055 1 S CA 0.000 58.228 58.200 0.048 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 Q N 0.324 120.148 119.800 0.040 0.000 2.137 2 Q HA 0.194 4.534 4.340 -0.000 0.000 0.198 2 Q C 2.061 178.100 176.000 0.065 0.000 0.960 2 Q CA 1.856 57.694 55.803 0.059 0.000 0.847 2 Q CB -0.660 28.082 28.738 0.007 0.000 0.915 2 Q HN 0.636 nan 8.270 nan 0.000 0.448 3 L N 0.401 121.640 121.223 0.027 0.000 1.990 3 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 3 L C 2.090 178.979 176.870 0.031 0.000 1.072 3 L CA 2.653 57.501 54.840 0.014 0.000 0.755 3 L CB -1.270 40.791 42.059 0.003 0.000 0.889 3 L HN 0.222 nan 8.230 nan 0.000 0.432 4 A N -1.442 121.406 122.820 0.047 0.000 1.883 4 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 4 A C 2.314 179.941 177.584 0.071 0.000 1.186 4 A CA 1.885 53.952 52.037 0.049 0.000 0.624 4 A CB -1.227 17.804 19.000 0.052 0.000 0.822 4 A HN 0.788 nan 8.150 nan 0.000 0.444 5 H N 0.614 119.689 119.070 0.010 0.000 2.387 5 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 5 H C 1.854 177.187 175.328 0.007 0.000 1.099 5 H CA 2.048 58.107 56.048 0.018 0.000 1.315 5 H CB -0.107 29.679 29.762 0.040 0.000 1.380 5 H HN 0.432 nan 8.280 nan 0.000 0.513 6 N N 0.213 118.916 118.700 0.005 0.000 2.223 6 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 6 N C 1.943 177.403 175.510 -0.083 0.000 1.016 6 N CA 1.135 54.148 53.050 -0.062 0.000 0.863 6 N CB -0.241 38.226 38.487 -0.033 0.000 0.983 6 N HN 0.438 nan 8.380 nan 0.000 0.429 7 L N 0.357 121.545 121.223 -0.058 0.000 2.141 7 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 7 L C 2.178 179.011 176.870 -0.062 0.000 1.094 7 L CA 1.440 56.252 54.840 -0.046 0.000 0.763 7 L CB -0.870 41.175 42.059 -0.023 0.000 0.908 7 L HN 0.285 nan 8.230 nan 0.000 0.437 8 T N -2.780 111.711 114.554 -0.105 0.000 3.081 8 T HA 0.175 4.525 4.350 -0.000 0.000 0.255 8 T C 0.796 175.420 174.700 -0.128 0.000 1.113 8 T CA -0.166 61.870 62.100 -0.107 0.000 1.082 8 T CB -0.248 68.550 68.868 -0.116 0.000 0.939 8 T HN 0.040 nan 8.240 nan 0.000 0.506 9 L N 1.913 123.036 121.223 -0.165 0.000 2.452 9 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 9 L C 0.419 177.244 176.870 -0.074 0.000 1.188 9 L CA -0.512 54.248 54.840 -0.133 0.000 0.821 9 L CB 1.015 42.991 42.059 -0.140 0.000 1.102 9 L HN 0.217 nan 8.230 nan 0.000 0.470 10 S N 1.213 116.876 115.700 -0.062 0.000 2.614 10 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 10 S C 0.228 174.745 174.600 -0.139 0.000 1.161 10 S CA -0.833 57.328 58.200 -0.064 0.000 0.969 10 S CB 1.196 64.423 63.200 0.045 0.000 1.059 10 S HN 0.545 nan 8.310 nan 0.000 0.482 11 I N 1.347 121.705 120.570 -0.354 0.000 3.444 11 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 11 I C 0.315 176.165 176.117 -0.446 0.000 1.302 11 I CA 0.599 61.653 61.300 -0.412 0.000 1.368 11 I CB -0.438 37.262 38.000 -0.500 0.000 1.048 11 I HN 0.457 nan 8.210 nan 0.000 0.487 12 F N 0.585 120.542 119.950 0.011 0.000 2.717 12 F HA 0.267 4.794 4.527 -0.000 0.000 0.295 12 F C 0.602 176.408 175.800 0.010 0.000 1.117 12 F CA -0.640 57.366 58.000 0.009 0.000 1.361 12 F CB -0.432 38.571 39.000 0.005 0.000 1.112 12 F HN 0.007 nan 8.300 nan 0.000 0.594 13 D N 3.374 123.860 120.400 0.143 0.000 2.390 13 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 13 D C -1.946 174.395 176.300 0.069 0.000 1.144 13 D CA -1.354 52.703 54.000 0.095 0.000 0.880 13 D CB 0.106 40.944 40.800 0.065 0.000 1.182 13 D HN 0.006 nan 8.370 nan 0.000 0.451 14 P HA -0.047 nan 4.420 nan 0.000 0.267 14 P C -0.248 177.079 177.300 0.046 0.000 1.195 14 P CA -0.313 62.818 63.100 0.051 0.000 0.773 14 P CB 0.309 32.036 31.700 0.046 0.000 0.837 15 V N -1.277 118.662 119.914 0.041 0.000 2.649 15 V HA 0.542 4.662 4.120 -0.000 0.000 0.292 15 V C 0.450 176.578 176.094 0.057 0.000 1.055 15 V CA -1.058 61.269 62.300 0.045 0.000 1.023 15 V CB 0.173 32.016 31.823 0.032 0.000 0.992 15 V HN 0.712 nan 8.190 nan 0.000 0.480 16 A N 3.132 125.995 122.820 0.072 0.000 2.454 16 A HA 0.342 4.662 4.320 -0.000 0.000 0.260 16 A C 0.434 178.083 177.584 0.107 0.000 1.106 16 A CA -0.208 51.883 52.037 0.091 0.000 0.780 16 A CB -0.713 18.347 19.000 0.101 0.000 1.044 16 A HN 0.958 nan 8.150 nan 0.000 0.498 17 N N 1.624 120.396 118.700 0.120 0.000 2.968 17 N HA 0.360 5.100 4.740 -0.000 0.000 0.271 17 N C -1.448 174.203 175.510 0.236 0.000 1.174 17 N CA 0.460 53.588 53.050 0.130 0.000 1.096 17 N CB -0.286 38.259 38.487 0.096 0.000 1.403 17 N HN 0.566 nan 8.380 nan 0.000 0.522 18 Y N 0.893 121.228 120.300 0.059 0.000 2.333 18 Y HA 0.288 4.838 4.550 -0.000 0.000 0.319 18 Y C -1.381 174.532 175.900 0.022 0.000 1.200 18 Y CA -1.093 57.042 58.100 0.058 0.000 1.084 18 Y CB 0.845 39.307 38.460 0.004 0.000 1.268 18 Y HN 0.186 nan 8.280 nan 0.000 0.422 19 R N 4.582 124.654 120.500 -0.713 0.000 2.265 19 R HA 0.747 5.087 4.340 -0.000 0.000 0.328 19 R C -0.180 175.652 176.300 -0.780 0.000 0.969 19 R CA 0.475 56.253 56.100 -0.536 0.000 0.832 19 R CB 1.367 31.505 30.300 -0.270 0.000 1.139 19 R HN 0.869 nan 8.270 nan 0.000 0.457 20 A N 4.223 126.741 122.820 -0.503 0.000 1.935 20 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 20 A C 0.921 178.413 177.584 -0.153 0.000 1.178 20 A CA 0.833 52.711 52.037 -0.265 0.000 0.640 20 A CB -0.159 18.814 19.000 -0.044 0.000 0.825 20 A HN 0.764 nan 8.150 nan 0.000 0.447 21 A N 0.471 123.205 122.820 -0.143 0.000 2.425 21 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 21 A C 0.237 177.771 177.584 -0.083 0.000 1.077 21 A CA -0.204 51.773 52.037 -0.101 0.000 0.781 21 A CB 0.175 19.113 19.000 -0.102 0.000 1.020 21 A HN 0.374 nan 8.150 nan 0.000 0.494 22 R N 0.452 120.922 120.500 -0.050 0.000 2.664 22 R HA 0.600 4.940 4.340 -0.000 0.000 0.286 22 R C -1.051 175.241 176.300 -0.014 0.000 0.967 22 R CA -0.544 55.540 56.100 -0.026 0.000 0.933 22 R CB 1.232 31.529 30.300 -0.005 0.000 1.146 22 R HN 0.676 nan 8.270 nan 0.000 0.468 23 I N 3.398 123.968 120.570 -0.000 0.000 2.378 23 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 23 I C 0.113 176.252 176.117 0.035 0.000 0.992 23 I CA -0.591 60.717 61.300 0.012 0.000 1.154 23 I CB 1.424 39.431 38.000 0.011 0.000 1.315 23 I HN 0.285 nan 8.210 nan 0.000 0.448 24 I N 5.570 126.170 120.570 0.050 0.000 2.354 24 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 24 I C -0.636 175.530 176.117 0.082 0.000 0.989 24 I CA -0.401 60.951 61.300 0.087 0.000 1.188 24 I CB 1.420 39.501 38.000 0.136 0.000 1.342 24 I HN 0.535 nan 8.210 nan 0.000 0.457 25 C N 3.729 123.077 119.300 0.081 0.000 2.379 25 C HA 0.450 4.910 4.460 -0.000 0.000 0.323 25 C C 0.552 175.595 174.990 0.089 0.000 1.262 25 C CA -0.629 58.434 59.018 0.076 0.000 1.581 25 C CB 1.245 29.022 27.740 0.061 0.000 2.221 25 C HN 0.667 nan 8.230 nan 0.000 0.497 26 T N 4.814 119.427 114.554 0.098 0.000 2.761 26 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 26 T C 0.335 175.100 174.700 0.108 0.000 0.934 26 T CA -0.100 62.068 62.100 0.113 0.000 1.091 26 T CB 0.058 69.000 68.868 0.124 0.000 0.896 26 T HN 0.354 nan 8.240 nan 0.000 0.515 27 I N 3.133 123.773 120.570 0.116 0.000 2.519 27 I HA 0.610 4.780 4.170 -0.000 0.000 0.287 27 I C 1.014 177.227 176.117 0.160 0.000 1.047 27 I CA 0.008 61.374 61.300 0.111 0.000 1.381 27 I CB 0.697 38.747 38.000 0.084 0.000 1.417 27 I HN 0.820 nan 8.210 nan 0.000 0.540 28 G N 5.806 114.693 108.800 0.145 0.000 2.650 28 G HA2 0.433 4.393 3.960 -0.000 0.000 0.310 28 G HA3 0.433 4.393 3.960 -0.000 0.000 0.310 28 G C -2.638 172.365 174.900 0.172 0.000 1.270 28 G CA -0.326 44.893 45.100 0.198 0.000 0.810 28 G HN 0.269 nan 8.290 nan 0.000 0.493 29 P HA -0.112 nan 4.420 nan 0.000 0.214 29 P C 2.134 179.473 177.300 0.065 0.000 1.163 29 P CA 2.769 65.934 63.100 0.108 0.000 0.889 29 P CB 0.047 31.781 31.700 0.056 0.000 0.790 30 S N -2.431 113.298 115.700 0.049 0.000 2.603 30 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 30 S C 1.169 175.787 174.600 0.031 0.000 0.972 30 S CA 1.306 59.523 58.200 0.028 0.000 0.935 30 S CB -1.332 61.876 63.200 0.012 0.000 0.769 30 S HN 0.290 nan 8.310 nan 0.000 0.536 31 T N -3.047 111.533 114.554 0.044 0.000 3.262 31 T HA 0.316 4.666 4.350 -0.000 0.000 0.300 31 T C 1.044 175.759 174.700 0.025 0.000 0.959 31 T CA -0.369 61.752 62.100 0.036 0.000 0.936 31 T CB -0.025 68.870 68.868 0.044 0.000 1.169 31 T HN 0.270 nan 8.240 nan 0.000 0.532 32 Q N 2.156 121.967 119.800 0.018 0.000 2.245 32 Q HA 0.066 4.406 4.340 -0.000 0.000 0.201 32 Q C 0.998 176.979 176.000 -0.031 0.000 0.955 32 Q CA 0.646 56.434 55.803 -0.025 0.000 0.870 32 Q CB 0.071 28.765 28.738 -0.074 0.000 0.945 32 Q HN 0.717 nan 8.270 nan 0.000 0.461 33 S N -0.373 115.319 115.700 -0.013 0.000 2.573 33 S HA -0.022 4.448 4.470 -0.000 0.000 0.277 33 S C 1.262 175.856 174.600 -0.010 0.000 1.346 33 S CA 0.023 58.216 58.200 -0.012 0.000 1.034 33 S CB 1.348 64.546 63.200 -0.003 0.000 0.879 33 S HN 0.269 nan 8.310 nan 0.000 0.528 34 V N 0.518 120.425 119.914 -0.011 0.000 2.490 34 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 34 V C 2.237 178.330 176.094 -0.000 0.000 1.061 34 V CA 2.462 64.758 62.300 -0.007 0.000 1.064 34 V CB -1.153 30.666 31.823 -0.008 0.000 0.670 34 V HN 0.982 nan 8.190 nan 0.000 0.461 35 E N 1.110 121.311 120.200 0.001 0.000 2.051 35 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 35 E C 2.208 178.813 176.600 0.009 0.000 0.991 35 E CA 1.964 58.367 56.400 0.005 0.000 0.799 35 E CB -0.779 28.924 29.700 0.005 0.000 0.748 35 E HN 0.736 nan 8.360 nan 0.000 0.449 36 A N 0.198 123.023 122.820 0.009 0.000 1.933 36 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 36 A C 2.257 179.851 177.584 0.017 0.000 1.175 36 A CA 1.282 53.327 52.037 0.014 0.000 0.628 36 A CB -0.638 18.371 19.000 0.014 0.000 0.814 36 A HN 0.324 nan 8.150 nan 0.000 0.444 37 L N -0.704 120.526 121.223 0.012 0.000 2.056 37 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 37 L C 2.553 179.432 176.870 0.014 0.000 1.078 37 L CA 1.266 56.113 54.840 0.012 0.000 0.749 37 L CB -0.387 41.675 42.059 0.005 0.000 0.901 37 L HN 0.311 nan 8.230 nan 0.000 0.433 38 K N 0.127 120.534 120.400 0.012 0.000 2.063 38 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 38 K C 2.084 178.695 176.600 0.017 0.000 1.048 38 K CA 1.565 57.860 56.287 0.013 0.000 0.928 38 K CB -0.598 31.908 32.500 0.011 0.000 0.713 38 K HN 0.408 nan 8.250 nan 0.000 0.442 39 G N 1.348 110.160 108.800 0.019 0.000 2.422 39 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 39 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 39 G C 1.474 176.390 174.900 0.028 0.000 1.140 39 G CA 0.265 45.380 45.100 0.023 0.000 0.775 39 G HN 0.066 nan 8.290 nan 0.000 0.545 40 L N 0.611 121.850 121.223 0.028 0.000 2.093 40 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 40 L C 2.770 179.657 176.870 0.029 0.000 1.085 40 L CA 0.990 55.849 54.840 0.032 0.000 0.755 40 L CB -0.438 41.640 42.059 0.033 0.000 0.904 40 L HN 0.223 nan 8.230 nan 0.000 0.435 41 I N -1.338 119.247 120.570 0.025 0.000 2.252 41 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 41 I C 2.354 178.486 176.117 0.025 0.000 1.102 41 I CA 0.992 62.307 61.300 0.024 0.000 1.385 41 I CB -0.271 37.742 38.000 0.022 0.000 1.064 41 I HN 0.348 nan 8.210 nan 0.000 0.414 42 Q N 0.167 119.981 119.800 0.023 0.000 2.170 42 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 42 Q C 2.320 178.332 176.000 0.020 0.000 0.976 42 Q CA 1.578 57.394 55.803 0.021 0.000 0.858 42 Q CB -0.075 28.675 28.738 0.019 0.000 0.907 42 Q HN 0.417 nan 8.270 nan 0.000 0.433 43 S N -1.136 114.578 115.700 0.024 0.000 2.436 43 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 43 S C 1.260 175.872 174.600 0.020 0.000 1.014 43 S CA 0.926 59.140 58.200 0.024 0.000 0.950 43 S CB 0.524 63.744 63.200 0.034 0.000 0.784 43 S HN 0.641 nan 8.310 nan 0.000 0.504 44 G N 0.547 109.360 108.800 0.021 0.000 2.507 44 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.205 44 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.205 44 G C -0.014 174.898 174.900 0.019 0.000 0.996 44 G CA -0.398 44.711 45.100 0.016 0.000 0.776 44 G HN 0.337 nan 8.290 nan 0.000 0.532 45 M N 1.655 121.270 119.600 0.026 0.000 2.219 45 M HA 0.508 4.988 4.480 -0.000 0.000 0.353 45 M C 0.893 177.210 176.300 0.028 0.000 1.304 45 M CA 0.613 55.930 55.300 0.029 0.000 1.115 45 M CB 1.070 33.689 32.600 0.032 0.000 1.664 45 M HN -0.017 nan 8.290 nan 0.000 0.459 46 S N 3.131 118.849 115.700 0.030 0.000 2.539 46 S HA 0.235 4.705 4.470 -0.000 0.000 0.226 46 S C -0.188 174.430 174.600 0.030 0.000 1.054 46 S CA -0.273 57.945 58.200 0.029 0.000 0.910 46 S CB 0.704 63.921 63.200 0.029 0.000 0.818 46 S HN 0.644 nan 8.310 nan 0.000 0.490 47 V N 1.604 121.542 119.914 0.041 0.000 2.709 47 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 47 V C -0.759 175.359 176.094 0.041 0.000 1.062 47 V CA -1.112 61.214 62.300 0.042 0.000 0.901 47 V CB 1.528 33.403 31.823 0.087 0.000 1.003 47 V HN 0.250 nan 8.190 nan 0.000 0.425 48 A N 4.558 127.385 122.820 0.012 0.000 2.253 48 A HA 0.696 5.016 4.320 -0.000 0.000 0.316 48 A C -0.011 177.566 177.584 -0.012 0.000 1.327 48 A CA -0.517 51.528 52.037 0.014 0.000 0.917 48 A CB 0.363 19.367 19.000 0.006 0.000 1.162 48 A HN 0.828 nan 8.150 nan 0.000 0.535 49 R N 3.589 124.103 120.500 0.024 0.000 2.312 49 R HA 0.562 4.902 4.340 -0.000 0.000 0.311 49 R C -0.963 175.368 176.300 0.051 0.000 1.004 49 R CA -0.343 55.752 56.100 -0.008 0.000 0.902 49 R CB 0.594 30.961 30.300 0.111 0.000 1.073 49 R HN 0.766 nan 8.270 nan 0.000 0.457 50 M N 4.114 123.734 119.600 0.032 0.000 2.066 50 M HA 0.165 4.645 4.480 -0.000 0.000 0.340 50 M C -0.239 176.170 176.300 0.182 0.000 1.053 50 M CA -0.721 54.664 55.300 0.143 0.000 0.983 50 M CB 1.311 34.029 32.600 0.198 0.000 1.520 50 M HN 0.417 nan 8.290 nan 0.000 0.428 51 N N 2.631 121.457 118.700 0.210 0.000 2.415 51 N HA 0.106 4.846 4.740 -0.000 0.000 0.250 51 N C -0.280 175.362 175.510 0.221 0.000 1.127 51 N CA 0.046 53.225 53.050 0.214 0.000 0.945 51 N CB 0.220 38.832 38.487 0.208 0.000 1.196 51 N HN 0.458 nan 8.380 nan 0.000 0.499 52 F N 1.002 120.918 119.950 -0.058 0.000 2.802 52 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 52 F C 2.177 177.998 175.800 0.034 0.000 1.168 52 F CA 0.242 58.222 58.000 -0.032 0.000 1.433 52 F CB -0.268 38.682 39.000 -0.084 0.000 1.115 52 F HN 0.524 nan 8.300 nan 0.000 0.582 53 S N -1.489 114.254 115.700 0.072 0.000 2.607 53 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 53 S C 0.236 174.557 174.600 -0.465 0.000 0.969 53 S CA 0.329 58.430 58.200 -0.166 0.000 0.927 53 S CB -0.459 62.598 63.200 -0.238 0.000 0.772 53 S HN 0.247 nan 8.310 nan 0.000 0.533 54 H N -0.207 118.929 119.070 0.110 0.000 3.046 54 H HA 0.578 5.134 4.556 -0.000 0.000 0.363 54 H C 0.399 175.723 175.328 -0.007 0.000 1.203 54 H CA -0.075 55.987 56.048 0.024 0.000 1.169 54 H CB 1.218 30.974 29.762 -0.009 0.000 1.851 54 H HN 0.464 nan 8.280 nan 0.000 0.546 55 G N 1.056 109.837 108.800 -0.032 0.000 2.692 55 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 55 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 55 G C -0.093 174.699 174.900 -0.181 0.000 1.243 55 G CA -0.210 44.714 45.100 -0.293 0.000 0.782 55 G HN 0.903 nan 8.290 nan 0.000 0.625 56 S N -0.395 115.191 115.700 -0.190 0.000 2.738 56 S HA 0.567 5.037 4.470 -0.000 0.000 0.284 56 S C 1.103 175.673 174.600 -0.049 0.000 1.146 56 S CA 0.203 58.343 58.200 -0.099 0.000 0.997 56 S CB 1.249 64.395 63.200 -0.090 0.000 1.081 56 S HN 0.782 nan 8.310 nan 0.000 0.553 57 H N -0.476 118.447 119.070 -0.244 0.000 2.491 57 H HA -0.011 4.545 4.556 -0.000 0.000 0.290 57 H C 1.979 177.197 175.328 -0.182 0.000 1.050 57 H CA 1.278 57.050 56.048 -0.460 0.000 1.309 57 H CB 0.253 29.591 29.762 -0.706 0.000 1.392 57 H HN 0.794 nan 8.280 nan 0.000 0.554 58 E N 0.445 120.664 120.200 0.031 0.000 2.122 58 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 58 E C 1.761 178.376 176.600 0.026 0.000 0.977 58 E CA 0.236 56.667 56.400 0.052 0.000 0.820 58 E CB 0.039 29.760 29.700 0.035 0.000 0.770 58 E HN 0.409 nan 8.360 nan 0.000 0.462 59 Y N 1.084 121.287 120.300 -0.161 0.000 2.145 59 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 59 Y C 2.157 177.919 175.900 -0.229 0.000 1.145 59 Y CA 2.152 60.101 58.100 -0.252 0.000 1.148 59 Y CB -0.207 37.992 38.460 -0.435 0.000 0.981 59 Y HN 0.207 nan 8.280 nan 0.000 0.507 60 H N -0.981 118.064 119.070 -0.043 0.000 2.462 60 H HA -0.087 4.469 4.556 -0.000 0.000 0.292 60 H C 2.039 177.428 175.328 0.101 0.000 1.049 60 H CA 1.418 57.453 56.048 -0.021 0.000 1.334 60 H CB -0.242 29.502 29.762 -0.030 0.000 1.404 60 H HN 0.378 nan 8.280 nan 0.000 0.544 61 Q N 0.777 120.737 119.800 0.266 0.000 2.124 61 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 61 Q C 2.019 178.060 176.000 0.068 0.000 0.977 61 Q CA 1.816 57.765 55.803 0.244 0.000 0.850 61 Q CB -0.204 28.692 28.738 0.264 0.000 0.901 61 Q HN 0.282 nan 8.270 nan 0.000 0.429 62 T N -0.415 114.123 114.554 -0.027 0.000 2.746 62 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 62 T C 1.682 176.322 174.700 -0.099 0.000 1.039 62 T CA 1.697 63.744 62.100 -0.087 0.000 1.142 62 T CB -0.539 68.228 68.868 -0.168 0.000 0.866 62 T HN 0.383 nan 8.240 nan 0.000 0.444 63 T N 2.258 116.732 114.554 -0.132 0.000 2.708 63 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 63 T C 1.980 176.670 174.700 -0.018 0.000 1.037 63 T CA 0.937 62.989 62.100 -0.081 0.000 1.146 63 T CB -0.431 68.417 68.868 -0.033 0.000 0.865 63 T HN 0.315 nan 8.240 nan 0.000 0.435 64 I N 1.638 122.218 120.570 0.017 0.000 2.163 64 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 64 I C 2.396 178.502 176.117 -0.019 0.000 1.085 64 I CA 1.153 62.454 61.300 0.001 0.000 1.347 64 I CB -0.430 37.572 38.000 0.003 0.000 1.044 64 I HN 0.208 nan 8.210 nan 0.000 0.408 65 N N 1.052 119.743 118.700 -0.015 0.000 2.142 65 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 65 N C 1.554 177.051 175.510 -0.022 0.000 1.023 65 N CA 1.249 54.287 53.050 -0.019 0.000 0.852 65 N CB -0.668 37.811 38.487 -0.012 0.000 0.998 65 N HN 0.349 nan 8.380 nan 0.000 0.424 66 N N 0.457 119.141 118.700 -0.028 0.000 2.188 66 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 66 N C 1.828 177.326 175.510 -0.020 0.000 1.018 66 N CA 0.370 53.404 53.050 -0.026 0.000 0.858 66 N CB -0.456 38.010 38.487 -0.036 0.000 0.989 66 N HN 0.027 nan 8.380 nan 0.000 0.426 67 V N 0.940 120.842 119.914 -0.020 0.000 2.358 67 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 67 V C 2.395 178.478 176.094 -0.019 0.000 1.047 67 V CA 1.376 63.667 62.300 -0.016 0.000 1.035 67 V CB -0.319 31.495 31.823 -0.016 0.000 0.658 67 V HN 0.142 nan 8.190 nan 0.000 0.452 68 R N -0.283 120.202 120.500 -0.026 0.000 2.091 68 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 68 R C 2.420 178.706 176.300 -0.023 0.000 1.136 68 R CA 1.934 58.015 56.100 -0.030 0.000 0.959 68 R CB -0.390 29.889 30.300 -0.036 0.000 0.856 68 R HN 0.608 nan 8.270 nan 0.000 0.437 69 Q N -0.869 118.919 119.800 -0.019 0.000 2.083 69 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 69 Q C 1.943 177.938 176.000 -0.009 0.000 0.969 69 Q CA 1.363 57.158 55.803 -0.013 0.000 0.838 69 Q CB -0.066 28.665 28.738 -0.012 0.000 0.900 69 Q HN 0.402 nan 8.270 nan 0.000 0.436 70 A N 0.964 123.779 122.820 -0.007 0.000 1.883 70 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 70 A C 2.276 179.861 177.584 0.001 0.000 1.186 70 A CA 1.877 53.912 52.037 -0.002 0.000 0.624 70 A CB -1.047 17.953 19.000 -0.001 0.000 0.822 70 A HN 0.544 nan 8.150 nan 0.000 0.444 71 A N -0.209 122.609 122.820 -0.003 0.000 1.877 71 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 71 A C 2.550 180.134 177.584 -0.001 0.000 1.186 71 A CA 2.316 54.352 52.037 -0.001 0.000 0.620 71 A CB -1.159 17.835 19.000 -0.010 0.000 0.822 71 A HN 1.129 nan 8.150 nan 0.000 0.443 72 A N -0.104 122.712 122.820 -0.007 0.000 1.865 72 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 72 A C 1.905 179.491 177.584 0.003 0.000 1.191 72 A CA 1.833 53.867 52.037 -0.005 0.000 0.623 72 A CB -0.682 18.312 19.000 -0.010 0.000 0.826 72 A HN 0.640 nan 8.150 nan 0.000 0.444 73 E N -0.538 119.664 120.200 0.003 0.000 2.204 73 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 73 E C 1.516 178.123 176.600 0.011 0.000 0.990 73 E CA 0.769 57.173 56.400 0.006 0.000 0.821 73 E CB -0.169 29.534 29.700 0.004 0.000 0.750 73 E HN 0.603 nan 8.360 nan 0.000 0.477 74 L N -0.577 120.653 121.223 0.013 0.000 2.592 74 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 74 L C 1.165 178.051 176.870 0.027 0.000 1.127 74 L CA 0.191 55.042 54.840 0.019 0.000 0.884 74 L CB 0.183 42.253 42.059 0.019 0.000 1.065 74 L HN 0.256 nan 8.230 nan 0.000 0.457 75 G N 1.171 109.987 108.800 0.026 0.000 2.198 75 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 75 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 75 G C 0.163 175.090 174.900 0.046 0.000 1.025 75 G CA 0.455 45.576 45.100 0.036 0.000 0.769 75 G HN 0.293 nan 8.290 nan 0.000 0.507 76 V N -4.191 115.744 119.914 0.034 0.000 3.181 76 V HA 0.874 4.994 4.120 -0.000 0.000 0.314 76 V C -0.229 175.872 176.094 0.012 0.000 1.173 76 V CA -1.809 60.514 62.300 0.038 0.000 1.052 76 V CB 2.107 33.956 31.823 0.045 0.000 1.123 76 V HN 0.118 nan 8.190 nan 0.000 0.454 77 N N 1.687 120.392 118.700 0.008 0.000 2.443 77 N HA 0.586 5.326 4.740 -0.000 0.000 0.269 77 N C -1.363 174.141 175.510 -0.010 0.000 0.985 77 N CA -0.267 52.771 53.050 -0.019 0.000 0.921 77 N CB 1.792 40.256 38.487 -0.037 0.000 1.195 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.341 121.901 120.570 -0.017 0.000 2.433 78 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 78 I C 0.639 176.741 176.117 -0.024 0.000 1.001 78 I CA -1.081 60.212 61.300 -0.010 0.000 1.119 78 I CB 1.194 39.191 38.000 -0.005 0.000 1.289 78 I HN 0.360 nan 8.210 nan 0.000 0.438 79 A N 7.455 130.264 122.820 -0.018 0.000 2.386 79 A HA 0.645 4.965 4.320 -0.000 0.000 0.248 79 A C -0.132 177.421 177.584 -0.051 0.000 1.082 79 A CA -0.163 51.854 52.037 -0.033 0.000 0.789 79 A CB 0.351 19.343 19.000 -0.013 0.000 1.025 79 A HN 0.651 nan 8.150 nan 0.000 0.490 80 I N 1.331 121.851 120.570 -0.084 0.000 2.389 80 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 80 I C 0.306 176.308 176.117 -0.191 0.000 0.999 80 I CA -0.207 61.026 61.300 -0.111 0.000 1.129 80 I CB 1.757 39.699 38.000 -0.096 0.000 1.288 80 I HN 0.699 nan 8.210 nan 0.000 0.444 81 A N 7.309 129.959 122.820 -0.284 0.000 2.342 81 A HA 0.710 5.030 4.320 -0.000 0.000 0.323 81 A C -1.042 176.244 177.584 -0.497 0.000 1.125 81 A CA -0.530 51.172 52.037 -0.559 0.000 0.785 81 A CB 1.448 19.779 19.000 -1.115 0.000 1.221 81 A HN 0.768 nan 8.150 nan 0.000 0.463 82 L N 2.677 123.598 121.223 -0.503 0.000 2.277 82 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 82 L C -0.869 175.776 176.870 -0.375 0.000 1.028 82 L CA -0.548 54.023 54.840 -0.449 0.000 0.835 82 L CB 0.751 42.465 42.059 -0.575 0.000 1.215 82 L HN 0.701 nan 8.230 nan 0.000 0.425 83 D N 3.744 124.030 120.400 -0.191 0.000 2.339 83 D HA 0.103 4.743 4.640 -0.000 0.000 0.241 83 D C -0.165 176.151 176.300 0.026 0.000 1.183 83 D CA -0.027 53.976 54.000 0.004 0.000 0.859 83 D CB 1.338 42.229 40.800 0.151 0.000 1.067 83 D HN 0.423 nan 8.370 nan 0.000 0.484 84 T N 2.980 117.536 114.554 0.003 0.000 2.926 84 T HA -0.023 4.327 4.350 -0.000 0.000 0.307 84 T C 1.438 176.191 174.700 0.088 0.000 1.059 84 T CA 0.008 62.122 62.100 0.024 0.000 1.122 84 T CB 1.183 70.056 68.868 0.009 0.000 0.972 84 T HN 0.418 nan 8.240 nan 0.000 0.545 85 K N 1.839 122.311 120.400 0.120 0.000 2.103 85 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 85 K C 1.001 177.719 176.600 0.197 0.000 1.052 85 K CA 0.982 57.348 56.287 0.131 0.000 0.945 85 K CB -0.466 32.099 32.500 0.107 0.000 0.722 85 K HN 0.937 nan 8.250 nan 0.000 0.443 86 G N 1.199 110.105 108.800 0.178 0.000 2.814 86 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.677 86 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.677 86 G C -2.682 172.307 174.900 0.149 0.000 1.429 86 G CA -0.392 44.851 45.100 0.238 0.000 0.868 86 G HN 0.238 nan 8.290 nan 0.000 0.553 87 P HA 0.340 nan 4.420 nan 0.000 0.271 87 P C -0.220 176.986 177.300 -0.156 0.000 1.218 87 P CA 0.382 63.466 63.100 -0.026 0.000 0.780 87 P CB 1.306 32.984 31.700 -0.036 0.000 0.901 88 E N 1.171 121.294 120.200 -0.128 0.000 2.423 88 E HA 0.662 5.012 4.350 -0.000 0.000 0.269 88 E C -0.673 175.838 176.600 -0.148 0.000 0.948 88 E CA -0.938 55.357 56.400 -0.175 0.000 0.802 88 E CB 1.902 31.550 29.700 -0.086 0.000 1.339 88 E HN 0.378 nan 8.360 nan 0.000 0.445 89 I N 1.809 122.288 120.570 -0.151 0.000 2.531 89 I HA 0.345 4.515 4.170 -0.000 0.000 0.283 89 I C -0.731 175.349 176.117 -0.060 0.000 1.083 89 I CA -0.413 60.821 61.300 -0.110 0.000 1.071 89 I CB 1.195 39.092 38.000 -0.172 0.000 1.210 89 I HN 0.228 nan 8.210 nan 0.000 0.450 90 R N 2.599 123.078 120.500 -0.034 0.000 2.854 90 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 90 R C -0.215 176.076 176.300 -0.014 0.000 0.994 90 R CA -0.847 55.252 56.100 -0.002 0.000 0.945 90 R CB 2.509 32.820 30.300 0.017 0.000 1.194 90 R HN 0.597 nan 8.270 nan 0.000 0.476 91 T N -1.536 113.039 114.554 0.033 0.000 2.816 91 T HA 0.411 4.761 4.350 -0.000 0.000 0.282 91 T C 0.874 175.581 174.700 0.012 0.000 0.993 91 T CA -0.519 61.611 62.100 0.049 0.000 0.994 91 T CB 1.344 70.295 68.868 0.137 0.000 1.025 91 T HN 0.612 nan 8.240 nan 0.000 0.529 92 G N -0.027 108.799 108.800 0.043 0.000 2.494 92 G HA2 0.456 4.415 3.960 -0.000 0.000 0.270 92 G HA3 0.456 4.415 3.960 -0.000 0.000 0.270 92 G C -0.387 174.368 174.900 -0.242 0.000 1.423 92 G CA -0.836 44.311 45.100 0.078 0.000 1.055 92 G HN 0.854 nan 8.290 nan 0.000 0.536 93 Q N -1.386 118.295 119.800 -0.198 0.000 2.249 93 Q HA 0.536 4.876 4.340 -0.000 0.000 0.226 93 Q C -1.345 174.400 176.000 -0.425 0.000 0.983 93 Q CA -0.132 55.531 55.803 -0.233 0.000 0.930 93 Q CB 1.502 30.207 28.738 -0.054 0.000 1.193 93 Q HN 0.367 nan 8.270 nan 0.000 0.508 94 F N -0.750 119.232 119.950 0.052 0.000 2.579 94 F HA 0.354 4.881 4.527 -0.000 0.000 0.324 94 F C -0.408 175.414 175.800 0.037 0.000 1.058 94 F CA -1.185 56.843 58.000 0.047 0.000 0.944 94 F CB 1.277 40.275 39.000 -0.003 0.000 1.245 94 F HN 0.139 nan 8.300 nan 0.000 0.477 95 V N 2.097 122.167 119.914 0.260 0.000 2.415 95 V HA 0.406 4.526 4.120 -0.000 0.000 0.267 95 V C 0.713 176.878 176.094 0.118 0.000 1.042 95 V CA 0.661 63.049 62.300 0.145 0.000 1.000 95 V CB 0.070 31.967 31.823 0.122 0.000 1.015 95 V HN 1.061 nan 8.190 nan 0.000 0.478 96 G N 4.074 112.926 108.800 0.086 0.000 2.131 96 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.223 96 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.223 96 G C 0.951 175.886 174.900 0.058 0.000 0.990 96 G CA -0.051 45.081 45.100 0.054 0.000 0.671 96 G HN 2.091 nan 8.290 nan 0.000 0.521 97 G N -0.943 107.920 108.800 0.105 0.000 2.296 97 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.282 97 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.282 97 G C 0.042 174.991 174.900 0.083 0.000 1.014 97 G CA 1.488 46.660 45.100 0.120 0.000 0.812 97 G HN 1.637 nan 8.290 nan 0.000 0.508 98 D N -1.571 118.845 120.400 0.027 0.000 2.623 98 D HA 0.736 5.376 4.640 -0.000 0.000 0.241 98 D C -0.550 175.510 176.300 -0.399 0.000 1.241 98 D CA 0.469 54.364 54.000 -0.175 0.000 0.788 98 D CB 1.294 42.021 40.800 -0.122 0.000 1.413 98 D HN 0.997 nan 8.370 nan 0.000 0.429 99 A N 1.565 124.020 122.820 -0.608 0.000 2.604 99 A HA 0.452 4.772 4.320 -0.000 0.000 0.285 99 A C -1.365 175.953 177.584 -0.442 0.000 1.095 99 A CA -0.593 51.057 52.037 -0.643 0.000 0.842 99 A CB 0.758 18.970 19.000 -1.313 0.000 1.385 99 A HN 0.347 nan 8.150 nan 0.000 0.404 100 V N 4.646 124.405 119.914 -0.258 0.000 2.364 100 V HA 0.150 4.270 4.120 -0.000 0.000 0.252 100 V C 0.344 176.358 176.094 -0.133 0.000 1.075 100 V CA 0.098 62.286 62.300 -0.186 0.000 1.033 100 V CB -0.034 31.718 31.823 -0.119 0.000 1.116 100 V HN 0.799 nan 8.190 nan 0.000 0.488 101 M N 4.381 123.899 119.600 -0.137 0.000 2.235 101 M HA 0.460 4.940 4.480 -0.000 0.000 0.351 101 M C 0.094 176.380 176.300 -0.023 0.000 1.178 101 M CA 0.229 55.494 55.300 -0.057 0.000 1.143 101 M CB 0.609 33.190 32.600 -0.032 0.000 1.530 101 M HN 0.581 nan 8.290 nan 0.000 0.461 102 E N 0.980 121.179 120.200 -0.001 0.000 2.272 102 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 102 E C -0.770 175.839 176.600 0.015 0.000 0.877 102 E CA -0.896 55.507 56.400 0.005 0.000 0.755 102 E CB 2.713 32.412 29.700 -0.001 0.000 1.192 102 E HN 0.468 nan 8.360 nan 0.000 0.422 103 R N 1.089 121.599 120.500 0.017 0.000 2.523 103 R HA 0.000 4.340 4.340 -0.000 0.000 0.281 103 R C 0.846 177.155 176.300 0.015 0.000 0.969 103 R CA 1.799 57.910 56.100 0.019 0.000 1.093 103 R CB -0.148 30.161 30.300 0.015 0.000 0.917 103 R HN 0.863 nan 8.270 nan 0.000 0.408 104 G N 1.843 110.652 108.800 0.016 0.000 2.179 104 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 104 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 104 G C 0.140 175.042 174.900 0.004 0.000 0.977 104 G CA 0.184 45.289 45.100 0.010 0.000 0.641 104 G HN 0.951 nan 8.290 nan 0.000 0.533 105 A N -0.514 122.309 122.820 0.005 0.000 2.272 105 A HA 0.784 5.104 4.320 -0.000 0.000 0.275 105 A C 0.552 178.121 177.584 -0.024 0.000 1.096 105 A CA 0.973 53.011 52.037 0.001 0.000 0.822 105 A CB 0.648 19.656 19.000 0.012 0.000 1.088 105 A HN 0.747 nan 8.150 nan 0.000 0.495 106 T N 0.204 114.734 114.554 -0.040 0.000 2.823 106 T HA 0.563 4.913 4.350 -0.000 0.000 0.279 106 T C -0.292 174.305 174.700 -0.171 0.000 0.998 106 T CA -0.038 61.982 62.100 -0.133 0.000 0.994 106 T CB 0.512 69.303 68.868 -0.128 0.000 0.960 106 T HN 1.278 nan 8.240 nan 0.000 0.448 107 C N 1.822 120.919 119.300 -0.339 0.000 3.171 107 C HA 0.871 5.331 4.460 -0.000 0.000 0.308 107 C C -1.929 172.683 174.990 -0.630 0.000 1.334 107 C CA -1.261 57.597 59.018 -0.266 0.000 1.473 107 C CB 0.191 27.954 27.740 0.038 0.000 1.866 107 C HN 0.825 nan 8.230 nan 0.000 0.465 108 Y N 0.471 120.701 120.300 -0.117 0.000 2.376 108 Y HA 0.654 5.204 4.550 -0.000 0.000 0.340 108 Y C 0.026 175.678 175.900 -0.414 0.000 0.965 108 Y CA -0.887 57.086 58.100 -0.211 0.000 1.078 108 Y CB 1.925 40.280 38.460 -0.176 0.000 1.193 108 Y HN 0.640 nan 8.280 nan 0.000 0.452 109 V N 2.770 122.496 119.914 -0.312 0.000 2.398 109 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 109 V C -0.067 175.851 176.094 -0.293 0.000 1.026 109 V CA -0.430 61.579 62.300 -0.485 0.000 0.868 109 V CB 1.575 33.163 31.823 -0.393 0.000 0.982 109 V HN 0.863 nan 8.190 nan 0.000 0.443 110 T N 2.342 116.727 114.554 -0.281 0.000 2.907 110 T HA 0.373 4.723 4.350 -0.000 0.000 0.292 110 T C 0.769 175.486 174.700 0.029 0.000 1.043 110 T CA -0.172 61.843 62.100 -0.143 0.000 1.003 110 T CB 1.879 70.600 68.868 -0.245 0.000 1.084 110 T HN 0.727 nan 8.240 nan 0.000 0.483 111 T N 1.691 116.284 114.554 0.065 0.000 3.044 111 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 111 T C 0.393 175.301 174.700 0.347 0.000 1.081 111 T CA -0.185 62.017 62.100 0.168 0.000 1.040 111 T CB -0.104 68.785 68.868 0.036 0.000 0.962 111 T HN 0.579 nan 8.240 nan 0.000 0.506 112 D N 2.596 123.138 120.400 0.237 0.000 2.412 112 D HA 0.055 4.695 4.640 -0.000 0.000 0.257 112 D C -1.725 174.630 176.300 0.091 0.000 1.217 112 D CA -2.032 52.087 54.000 0.198 0.000 0.897 112 D CB 1.372 42.333 40.800 0.269 0.000 1.132 112 D HN 0.035 nan 8.370 nan 0.000 0.493 113 P HA -0.102 nan 4.420 nan 0.000 0.221 113 P C 0.813 177.903 177.300 -0.350 0.000 1.145 113 P CA 1.143 64.007 63.100 -0.393 0.000 0.795 113 P CB 0.189 31.788 31.700 -0.167 0.000 0.775 114 A N -1.487 121.229 122.820 -0.173 0.000 2.015 114 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 114 A C 1.367 178.726 177.584 -0.376 0.000 1.163 114 A CA 1.092 52.972 52.037 -0.262 0.000 0.646 114 A CB -1.506 17.319 19.000 -0.292 0.000 0.806 114 A HN 0.150 nan 8.150 nan 0.000 0.448 115 F N -0.438 119.403 119.950 -0.181 0.000 2.664 115 F HA 0.337 4.864 4.527 -0.000 0.000 0.301 115 F C 2.086 177.809 175.800 -0.127 0.000 1.126 115 F CA 0.125 58.069 58.000 -0.093 0.000 1.373 115 F CB -0.168 38.840 39.000 0.013 0.000 1.042 115 F HN 0.231 nan 8.300 nan 0.000 0.535 116 A N 0.371 123.073 122.820 -0.198 0.000 2.070 116 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 116 A C 1.418 178.970 177.584 -0.052 0.000 1.159 116 A CA 2.146 54.072 52.037 -0.184 0.000 0.656 116 A CB -0.617 18.198 19.000 -0.309 0.000 0.800 116 A HN 0.542 nan 8.150 nan 0.000 0.453 117 D N -2.957 117.407 120.400 -0.059 0.000 2.486 117 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 117 D C 1.111 177.409 176.300 -0.003 0.000 1.146 117 D CA -0.130 53.848 54.000 -0.036 0.000 0.821 117 D CB -0.055 40.717 40.800 -0.047 0.000 1.201 117 D HN 0.236 nan 8.370 nan 0.000 0.525 118 K N 1.252 121.654 120.400 0.002 0.000 2.476 118 K HA 0.218 4.538 4.320 -0.000 0.000 0.196 118 K C 0.917 177.648 176.600 0.219 0.000 1.025 118 K CA -0.105 56.213 56.287 0.053 0.000 1.138 118 K CB 0.525 32.963 32.500 -0.104 0.000 0.860 118 K HN 0.172 nan 8.250 nan 0.000 0.515 119 G N 1.818 110.737 108.800 0.198 0.000 2.353 119 G HA2 0.093 4.053 3.960 -0.000 0.000 0.239 119 G HA3 0.093 4.053 3.960 -0.000 0.000 0.239 119 G C 0.139 175.342 174.900 0.504 0.000 1.295 119 G CA 0.055 45.340 45.100 0.308 0.000 0.884 119 G HN 0.221 nan 8.290 nan 0.000 0.537 120 T N -1.446 113.445 114.554 0.563 0.000 2.812 120 T HA 0.447 4.797 4.350 -0.000 0.000 0.294 120 T C 1.119 176.058 174.700 0.399 0.000 1.159 120 T CA -0.556 61.788 62.100 0.407 0.000 1.008 120 T CB 1.812 70.844 68.868 0.273 0.000 1.289 120 T HN 0.555 nan 8.240 nan 0.000 0.514 121 K N -0.015 120.495 120.400 0.184 0.000 2.360 121 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 121 K C 0.580 177.333 176.600 0.256 0.000 1.046 121 K CA 1.386 57.755 56.287 0.137 0.000 0.945 121 K CB -0.176 32.334 32.500 0.017 0.000 0.750 121 K HN 0.453 nan 8.250 nan 0.000 0.464 122 D N 0.651 121.211 120.400 0.267 0.000 2.277 122 D HA 0.028 4.668 4.640 -0.000 0.000 0.209 122 D C -0.019 176.461 176.300 0.300 0.000 0.970 122 D CA 0.746 54.902 54.000 0.260 0.000 0.874 122 D CB 0.478 41.408 40.800 0.218 0.000 0.982 122 D HN 0.191 nan 8.370 nan 0.000 0.504 123 K N 0.257 120.841 120.400 0.306 0.000 2.571 123 K HA 0.313 4.633 4.320 -0.000 0.000 0.252 123 K C -1.730 175.027 176.600 0.261 0.000 0.956 123 K CA -0.532 55.837 56.287 0.137 0.000 0.822 123 K CB 1.186 33.664 32.500 -0.037 0.000 1.286 123 K HN -0.119 nan 8.250 nan 0.000 0.439 124 F N 0.928 120.941 119.950 0.104 0.000 2.692 124 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 124 F C -1.453 174.416 175.800 0.115 0.000 1.123 124 F CA -1.303 56.779 58.000 0.137 0.000 0.961 124 F CB 0.447 39.579 39.000 0.220 0.000 1.383 124 F HN 0.372 nan 8.300 nan 0.000 0.483 125 Y N 1.550 121.959 120.300 0.183 0.000 2.403 125 Y HA 0.774 5.324 4.550 -0.000 0.000 0.323 125 Y C -0.961 175.022 175.900 0.138 0.000 1.226 125 Y CA -1.920 56.235 58.100 0.091 0.000 1.235 125 Y CB 1.173 39.694 38.460 0.102 0.000 1.248 125 Y HN 0.591 nan 8.280 nan 0.000 0.489 126 I N 4.396 124.573 120.570 -0.655 0.000 2.563 126 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 126 I C -0.510 175.077 176.117 -0.882 0.000 1.123 126 I CA -0.691 60.296 61.300 -0.521 0.000 1.059 126 I CB 1.877 39.775 38.000 -0.169 0.000 1.229 126 I HN 0.720 nan 8.210 nan 0.000 0.442 127 D N 4.438 124.406 120.400 -0.721 0.000 2.403 127 D HA -0.241 4.399 4.640 -0.000 0.000 0.227 127 D C 0.302 176.563 176.300 -0.066 0.000 0.995 127 D CA 0.689 54.457 54.000 -0.387 0.000 0.928 127 D CB -0.109 40.648 40.800 -0.072 0.000 0.887 127 D HN 0.324 nan 8.370 nan 0.000 0.529 128 Y N 1.851 122.034 120.300 -0.195 0.000 2.595 128 Y HA 0.228 4.778 4.550 -0.000 0.000 0.347 128 Y C 0.913 176.768 175.900 -0.075 0.000 1.025 128 Y CA -1.002 57.037 58.100 -0.102 0.000 1.295 128 Y CB 0.175 38.578 38.460 -0.094 0.000 1.147 128 Y HN -0.121 nan 8.280 nan 0.000 0.515 129 Q N 2.461 122.111 119.800 -0.249 0.000 2.515 129 Q HA -0.155 4.185 4.340 -0.000 0.000 0.215 129 Q C 0.584 176.358 176.000 -0.376 0.000 0.983 129 Q CA 1.113 56.778 55.803 -0.231 0.000 0.905 129 Q CB 0.186 28.868 28.738 -0.094 0.000 0.961 129 Q HN 0.644 nan 8.270 nan 0.000 0.503 130 N N -0.348 117.865 118.700 -0.812 0.000 2.205 130 N HA -0.003 4.737 4.740 -0.000 0.000 0.201 130 N C 1.301 176.512 175.510 -0.497 0.000 1.128 130 N CA 0.014 52.673 53.050 -0.653 0.000 0.867 130 N CB 0.261 38.340 38.487 -0.680 0.000 0.996 130 N HN 0.129 nan 8.380 nan 0.000 0.503 131 L N 1.165 122.095 121.223 -0.487 0.000 2.054 131 L HA -0.254 4.086 4.340 -0.000 0.000 0.220 131 L C 2.179 179.004 176.870 -0.075 0.000 1.081 131 L CA 1.730 56.520 54.840 -0.083 0.000 0.780 131 L CB -0.985 41.061 42.059 -0.022 0.000 0.893 131 L HN 0.027 nan 8.230 nan 0.000 0.438 132 S N -0.549 115.086 115.700 -0.108 0.000 2.351 132 S HA -0.265 4.205 4.470 -0.000 0.000 0.220 132 S C 1.874 176.460 174.600 -0.023 0.000 1.035 132 S CA 1.934 60.078 58.200 -0.093 0.000 1.031 132 S CB -0.327 62.841 63.200 -0.054 0.000 0.928 132 S HN 0.732 nan 8.310 nan 0.000 0.433 133 K N 0.529 120.932 120.400 0.006 0.000 2.097 133 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 133 K C 1.851 178.488 176.600 0.061 0.000 1.050 133 K CA 1.517 57.838 56.287 0.056 0.000 0.938 133 K CB -0.524 31.985 32.500 0.014 0.000 0.718 133 K HN 0.295 nan 8.250 nan 0.000 0.442 134 V N 2.023 121.961 119.914 0.041 0.000 2.548 134 V HA -0.058 4.062 4.120 -0.000 0.000 0.249 134 V C 1.292 177.422 176.094 0.060 0.000 1.055 134 V CA 0.651 62.994 62.300 0.072 0.000 1.065 134 V CB 0.000 31.907 31.823 0.138 0.000 0.681 134 V HN 0.106 nan 8.190 nan 0.000 0.462 135 V N 1.492 121.422 119.914 0.027 0.000 2.546 135 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 135 V C 0.295 176.384 176.094 -0.009 0.000 1.050 135 V CA -0.433 61.860 62.300 -0.012 0.000 0.981 135 V CB 1.069 32.855 31.823 -0.062 0.000 0.990 135 V HN 0.402 nan 8.190 nan 0.000 0.474 136 R N 4.895 125.400 120.500 0.007 0.000 2.828 136 R HA 0.509 4.849 4.340 -0.000 0.000 0.264 136 R C -2.683 173.616 176.300 -0.001 0.000 1.022 136 R CA -2.067 54.071 56.100 0.063 0.000 1.021 136 R CB 1.501 31.832 30.300 0.051 0.000 1.163 136 R HN 0.442 nan 8.270 nan 0.000 0.494 137 P HA -0.013 nan 4.420 nan 0.000 0.271 137 P C 0.343 177.603 177.300 -0.067 0.000 1.220 137 P CA 0.662 63.747 63.100 -0.024 0.000 0.768 137 P CB 0.973 32.688 31.700 0.025 0.000 0.848 138 G N 2.569 111.286 108.800 -0.140 0.000 2.259 138 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 138 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 138 G C 0.336 175.045 174.900 -0.318 0.000 1.001 138 G CA -0.455 44.530 45.100 -0.191 0.000 0.627 138 G HN 0.584 nan 8.290 nan 0.000 0.501 139 N N -0.331 118.228 118.700 -0.236 0.000 2.326 139 N HA 0.469 5.209 4.740 -0.000 0.000 0.239 139 N C -0.717 174.576 175.510 -0.363 0.000 1.301 139 N CA 0.433 53.362 53.050 -0.202 0.000 0.909 139 N CB 0.336 38.765 38.487 -0.097 0.000 1.156 139 N HN 0.249 nan 8.380 nan 0.000 0.462 140 Y N 0.045 120.308 120.300 -0.062 0.000 2.509 140 Y HA 0.518 5.068 4.550 -0.000 0.000 0.341 140 Y C 0.010 175.858 175.900 -0.086 0.000 1.038 140 Y CA -0.668 57.417 58.100 -0.025 0.000 1.089 140 Y CB 1.509 40.002 38.460 0.054 0.000 1.241 140 Y HN 0.216 nan 8.280 nan 0.000 0.468 141 I N 3.278 123.973 120.570 0.209 0.000 2.439 141 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 141 I C -1.416 174.916 176.117 0.359 0.000 1.021 141 I CA -0.906 60.484 61.300 0.149 0.000 1.091 141 I CB 0.934 39.002 38.000 0.114 0.000 1.242 141 I HN 0.411 nan 8.210 nan 0.000 0.439 142 Y N 6.610 126.965 120.300 0.092 0.000 2.320 142 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 142 Y C 0.227 176.171 175.900 0.074 0.000 1.055 142 Y CA -1.333 56.809 58.100 0.069 0.000 1.143 142 Y CB 1.028 39.511 38.460 0.038 0.000 1.193 142 Y HN 0.315 nan 8.280 nan 0.000 0.477 143 I N 2.277 122.985 120.570 0.231 0.000 2.545 143 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 143 I C -0.769 175.431 176.117 0.138 0.000 1.040 143 I CA -1.149 60.257 61.300 0.178 0.000 1.068 143 I CB 2.036 40.152 38.000 0.193 0.000 1.251 143 I HN 0.577 nan 8.210 nan 0.000 0.424 144 D N 4.871 125.347 120.400 0.127 0.000 3.729 144 D HA -0.237 4.403 4.640 -0.000 0.000 0.242 144 D C 0.171 176.513 176.300 0.070 0.000 1.091 144 D CA 1.059 55.130 54.000 0.119 0.000 1.096 144 D CB -0.618 40.298 40.800 0.193 0.000 0.901 144 D HN 0.822 nan 8.370 nan 0.000 0.416 145 D N 1.768 122.210 120.400 0.069 0.000 2.911 145 D HA -0.171 4.469 4.640 -0.000 0.000 0.227 145 D C 1.231 177.535 176.300 0.007 0.000 1.164 145 D CA 2.876 56.904 54.000 0.046 0.000 0.782 145 D CB -1.135 39.680 40.800 0.025 0.000 1.094 145 D HN 1.495 nan 8.370 nan 0.000 0.425 146 G N -1.213 107.605 108.800 0.030 0.000 2.180 146 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.263 146 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.263 146 G C 1.197 175.953 174.900 -0.241 0.000 0.989 146 G CA 0.576 45.639 45.100 -0.062 0.000 0.692 146 G HN 0.590 nan 8.290 nan 0.000 0.526 147 I N -0.886 119.560 120.570 -0.206 0.000 2.233 147 I HA 0.068 4.238 4.170 -0.000 0.000 0.243 147 I C 1.529 177.437 176.117 -0.348 0.000 1.093 147 I CA 0.566 61.656 61.300 -0.350 0.000 1.380 147 I CB -0.150 37.510 38.000 -0.566 0.000 1.067 147 I HN 0.273 nan 8.210 nan 0.000 0.413 148 L N 2.037 123.146 121.223 -0.190 0.000 2.305 148 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 148 L C -0.525 176.357 176.870 0.020 0.000 1.085 148 L CA 0.170 55.006 54.840 -0.007 0.000 0.813 148 L CB 0.591 42.771 42.059 0.201 0.000 1.157 148 L HN -0.028 nan 8.230 nan 0.000 0.436 149 I N 6.402 126.994 120.570 0.036 0.000 2.436 149 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 149 I C -0.922 175.323 176.117 0.213 0.000 1.010 149 I CA -0.539 60.842 61.300 0.136 0.000 1.098 149 I CB 1.579 39.589 38.000 0.017 0.000 1.266 149 I HN 0.462 nan 8.210 nan 0.000 0.434 150 L N 6.061 127.450 121.223 0.276 0.000 2.362 150 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 150 L C -0.459 176.496 176.870 0.142 0.000 0.998 150 L CA -0.570 54.380 54.840 0.183 0.000 0.820 150 L CB 2.039 44.188 42.059 0.151 0.000 1.270 150 L HN 0.589 nan 8.230 nan 0.000 0.415 151 Q N 2.549 122.362 119.800 0.021 0.000 2.340 151 Q HA 0.364 4.704 4.340 -0.000 0.000 0.259 151 Q C -0.974 174.916 176.000 -0.184 0.000 0.964 151 Q CA -0.657 55.023 55.803 -0.206 0.000 0.900 151 Q CB 1.886 30.445 28.738 -0.298 0.000 1.228 151 Q HN 0.477 nan 8.270 nan 0.000 0.449 152 V N 4.801 124.596 119.914 -0.199 0.000 2.540 152 V HA -0.086 4.034 4.120 -0.000 0.000 0.297 152 V C 0.703 176.709 176.094 -0.146 0.000 1.024 152 V CA 0.558 62.760 62.300 -0.163 0.000 1.105 152 V CB 1.190 32.916 31.823 -0.161 0.000 0.938 152 V HN 0.893 nan 8.190 nan 0.000 0.482 153 Q N 2.336 122.068 119.800 -0.113 0.000 2.391 153 Q HA 0.230 4.570 4.340 -0.000 0.000 0.243 153 Q C 0.540 176.527 176.000 -0.020 0.000 0.874 153 Q CA 0.684 56.444 55.803 -0.071 0.000 0.950 153 Q CB 1.181 29.877 28.738 -0.070 0.000 1.103 153 Q HN 0.981 nan 8.270 nan 0.000 0.544 154 S N -1.110 114.583 115.700 -0.012 0.000 2.611 154 S HA 0.359 4.829 4.470 -0.000 0.000 0.270 154 S C -1.139 173.497 174.600 0.059 0.000 1.131 154 S CA -0.927 57.318 58.200 0.076 0.000 0.826 154 S CB 0.781 64.025 63.200 0.074 0.000 1.095 154 S HN 0.188 nan 8.310 nan 0.000 0.461 155 H N 1.304 120.370 119.070 -0.007 0.000 2.761 155 H HA 0.313 4.869 4.556 -0.000 0.000 0.284 155 H C 0.505 175.837 175.328 0.007 0.000 1.105 155 H CA -0.538 55.507 56.048 -0.006 0.000 1.352 155 H CB 1.006 30.760 29.762 -0.013 0.000 1.423 155 H HN 0.605 nan 8.280 nan 0.000 0.464 156 E N 2.296 122.554 120.200 0.098 0.000 2.015 156 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 156 E C 0.700 177.325 176.600 0.041 0.000 0.991 156 E CA 1.263 57.702 56.400 0.065 0.000 0.802 156 E CB 0.353 30.078 29.700 0.041 0.000 0.759 156 E HN 0.797 nan 8.360 nan 0.000 0.447 157 D N -1.896 118.525 120.400 0.035 0.000 2.895 157 D HA 0.012 4.652 4.640 -0.000 0.000 0.320 157 D C 0.527 176.851 176.300 0.040 0.000 1.249 157 D CA -0.361 53.655 54.000 0.027 0.000 0.997 157 D CB 0.192 40.992 40.800 0.000 0.000 1.430 157 D HN -0.020 nan 8.370 nan 0.000 0.558 158 E N -0.619 119.597 120.200 0.026 0.000 2.463 158 E HA -0.193 4.157 4.350 -0.000 0.000 0.201 158 E C 0.947 177.555 176.600 0.012 0.000 1.045 158 E CA 1.331 57.746 56.400 0.026 0.000 0.872 158 E CB -0.152 29.557 29.700 0.014 0.000 0.797 158 E HN 0.390 nan 8.360 nan 0.000 0.538 159 Q N -0.285 119.515 119.800 -0.000 0.000 2.123 159 Q HA 0.140 4.480 4.340 -0.000 0.000 0.244 159 Q C -0.264 175.708 176.000 -0.047 0.000 0.769 159 Q CA 0.216 56.010 55.803 -0.016 0.000 0.938 159 Q CB 1.749 30.491 28.738 0.005 0.000 1.170 159 Q HN 0.051 nan 8.270 nan 0.000 0.469 160 T N 1.054 115.578 114.554 -0.051 0.000 2.888 160 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 160 T C -0.699 173.966 174.700 -0.059 0.000 1.017 160 T CA -0.404 61.652 62.100 -0.073 0.000 1.022 160 T CB 1.536 70.353 68.868 -0.085 0.000 1.013 160 T HN -0.001 nan 8.240 nan 0.000 0.465 161 L N 1.684 122.859 121.223 -0.080 0.000 2.381 161 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 161 L C 0.080 176.912 176.870 -0.062 0.000 0.997 161 L CA -0.856 53.920 54.840 -0.107 0.000 0.818 161 L CB 2.183 44.129 42.059 -0.188 0.000 1.310 161 L HN 0.621 nan 8.230 nan 0.000 0.416 162 E N 2.014 122.179 120.200 -0.059 0.000 2.167 162 E HA 0.435 4.785 4.350 -0.000 0.000 0.284 162 E C -1.474 174.986 176.600 -0.234 0.000 1.016 162 E CA -0.480 55.803 56.400 -0.195 0.000 0.817 162 E CB 1.103 30.775 29.700 -0.047 0.000 1.080 162 E HN 0.598 nan 8.360 nan 0.000 0.397 163 C N 2.715 121.827 119.300 -0.313 0.000 2.848 163 C HA 0.578 5.038 4.460 -0.000 0.000 0.317 163 C C -0.226 174.661 174.990 -0.172 0.000 1.260 163 C CA -0.710 58.191 59.018 -0.194 0.000 1.656 163 C CB 1.852 29.513 27.740 -0.132 0.000 2.174 163 C HN 0.689 nan 8.230 nan 0.000 0.479 164 T N 1.312 115.810 114.554 -0.093 0.000 2.823 164 T HA 0.436 4.786 4.350 -0.000 0.000 0.279 164 T C -0.360 174.342 174.700 0.002 0.000 0.998 164 T CA -0.276 61.792 62.100 -0.053 0.000 0.994 164 T CB 1.233 70.080 68.868 -0.035 0.000 0.960 164 T HN 0.443 nan 8.240 nan 0.000 0.448 165 V N 4.401 124.324 119.914 0.015 0.000 2.387 165 V HA 0.123 4.243 4.120 -0.000 0.000 0.260 165 V C 1.884 178.008 176.094 0.050 0.000 1.054 165 V CA -0.046 62.283 62.300 0.049 0.000 0.967 165 V CB 0.173 32.022 31.823 0.044 0.000 1.036 165 V HN 1.182 nan 8.190 nan 0.000 0.481 166 T N 0.848 115.446 114.554 0.075 0.000 3.055 166 T HA 0.000 4.350 4.350 -0.000 0.000 0.265 166 T C 0.628 175.353 174.700 0.042 0.000 1.111 166 T CA 0.499 62.643 62.100 0.072 0.000 1.118 166 T CB -0.218 68.726 68.868 0.127 0.000 0.909 166 T HN 0.736 nan 8.240 nan 0.000 0.501 167 N N -0.118 118.604 118.700 0.037 0.000 2.367 167 N HA 0.162 4.902 4.740 -0.000 0.000 0.278 167 N C -1.824 173.709 175.510 0.038 0.000 1.117 167 N CA -0.643 52.419 53.050 0.020 0.000 0.867 167 N CB 1.670 40.151 38.487 -0.011 0.000 1.649 167 N HN -0.022 nan 8.380 nan 0.000 0.479 168 S N 0.860 116.580 115.700 0.034 0.000 2.531 168 S HA 0.234 4.704 4.470 -0.000 0.000 0.279 168 S C -0.636 174.027 174.600 0.105 0.000 1.305 168 S CA 0.191 58.418 58.200 0.044 0.000 1.058 168 S CB -0.416 62.797 63.200 0.021 0.000 0.899 168 S HN 0.741 nan 8.310 nan 0.000 0.493 169 H N 0.730 119.773 119.070 -0.044 0.000 3.139 169 H HA 0.280 4.835 4.556 -0.000 0.000 0.325 169 H C -1.222 174.057 175.328 -0.082 0.000 1.146 169 H CA -0.322 55.692 56.048 -0.056 0.000 1.351 169 H CB 0.605 30.337 29.762 -0.050 0.000 2.005 169 H HN 0.489 nan 8.280 nan 0.000 0.517 170 T N 6.283 120.448 114.554 -0.648 0.000 2.767 170 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 170 T C 0.276 174.538 174.700 -0.730 0.000 0.963 170 T CA -0.517 61.255 62.100 -0.546 0.000 1.019 170 T CB -0.095 68.576 68.868 -0.328 0.000 0.923 170 T HN 0.490 nan 8.240 nan 0.000 0.468 171 I N 0.578 120.831 120.570 -0.528 0.000 2.474 171 I HA 0.753 4.923 4.170 -0.000 0.000 0.294 171 I C 0.407 176.334 176.117 -0.317 0.000 1.005 171 I CA -0.900 60.176 61.300 -0.373 0.000 1.113 171 I CB 2.012 39.855 38.000 -0.262 0.000 1.289 171 I HN 0.598 nan 8.210 nan 0.000 0.436 172 S N 3.073 118.710 115.700 -0.105 0.000 2.647 172 S HA 0.378 4.848 4.470 -0.000 0.000 0.284 172 S C -0.082 174.661 174.600 0.239 0.000 1.134 172 S CA -0.659 57.551 58.200 0.018 0.000 1.027 172 S CB 0.592 63.802 63.200 0.017 0.000 1.180 172 S HN 0.676 nan 8.310 nan 0.000 0.521 173 D N 1.012 121.553 120.400 0.234 0.000 2.449 173 D HA 0.147 4.787 4.640 -0.000 0.000 0.236 173 D C -0.021 176.356 176.300 0.128 0.000 1.149 173 D CA 0.517 54.636 54.000 0.198 0.000 0.878 173 D CB -0.130 40.736 40.800 0.111 0.000 1.198 173 D HN 0.524 nan 8.370 nan 0.000 0.446 174 R N 1.144 121.687 120.500 0.072 0.000 2.403 174 R HA -0.257 4.083 4.340 -0.000 0.000 0.234 174 R C -0.203 176.145 176.300 0.080 0.000 0.807 174 R CA 0.621 56.758 56.100 0.061 0.000 0.615 174 R CB -1.256 29.075 30.300 0.051 0.000 1.559 174 R HN 0.228 nan 8.270 nan 0.000 0.538 175 R N 0.879 121.439 120.500 0.099 0.000 2.387 175 R HA 0.264 4.604 4.340 -0.000 0.000 0.314 175 R C 0.684 177.036 176.300 0.087 0.000 0.958 175 R CA -0.227 55.930 56.100 0.096 0.000 0.846 175 R CB 1.778 32.144 30.300 0.110 0.000 1.147 175 R HN 0.478 nan 8.270 nan 0.000 0.447 176 G N 1.565 110.407 108.800 0.070 0.000 2.460 176 G HA2 0.137 4.097 3.960 -0.000 0.000 0.230 176 G HA3 0.137 4.097 3.960 -0.000 0.000 0.230 176 G C -0.122 174.817 174.900 0.065 0.000 1.248 176 G CA -0.154 44.975 45.100 0.048 0.000 0.863 176 G HN 0.412 nan 8.290 nan 0.000 0.549 177 V N 1.347 121.283 119.914 0.036 0.000 2.769 177 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 177 V C -0.660 175.441 176.094 0.013 0.000 1.061 177 V CA -1.391 60.946 62.300 0.061 0.000 0.931 177 V CB 2.169 34.037 31.823 0.075 0.000 1.010 177 V HN 0.759 nan 8.190 nan 0.000 0.433 178 N N 4.296 123.026 118.700 0.049 0.000 2.238 178 N HA 0.563 5.303 4.740 -0.000 0.000 0.302 178 N C -1.667 173.780 175.510 -0.104 0.000 1.072 178 N CA -0.405 52.634 53.050 -0.018 0.000 0.792 178 N CB 2.266 40.787 38.487 0.057 0.000 1.425 178 N HN 0.533 nan 8.380 nan 0.000 0.478 179 L N 3.376 124.529 121.223 -0.117 0.000 2.435 179 L HA 0.369 4.709 4.340 -0.000 0.000 0.253 179 L C -1.580 175.218 176.870 -0.121 0.000 1.087 179 L CA -1.796 52.972 54.840 -0.121 0.000 0.950 179 L CB 1.109 43.135 42.059 -0.055 0.000 1.304 179 L HN 0.328 nan 8.230 nan 0.000 0.453 180 P HA -0.186 nan 4.420 nan 0.000 0.220 180 P C 1.049 178.096 177.300 -0.423 0.000 1.155 180 P CA 1.444 64.341 63.100 -0.338 0.000 0.880 180 P CB 0.390 31.785 31.700 -0.508 0.000 0.790 181 G N -3.255 105.371 108.800 -0.291 0.000 3.993 181 G HA2 0.247 4.207 3.960 -0.000 0.000 0.294 181 G HA3 0.247 4.207 3.960 -0.000 0.000 0.294 181 G C -0.586 174.253 174.900 -0.102 0.000 1.043 181 G CA 0.003 44.910 45.100 -0.322 0.000 0.839 181 G HN 0.228 nan 8.290 nan 0.000 0.516 182 C N 0.798 120.123 119.300 0.041 0.000 2.408 182 C HA 0.461 4.921 4.460 -0.000 0.000 0.321 182 C C -0.793 174.322 174.990 0.208 0.000 1.245 182 C CA -1.169 57.931 59.018 0.137 0.000 1.523 182 C CB 1.338 29.116 27.740 0.063 0.000 2.178 182 C HN 0.384 nan 8.230 nan 0.000 0.488 183 D N 2.072 122.554 120.400 0.137 0.000 2.325 183 D HA 0.312 4.952 4.640 -0.000 0.000 0.251 183 D C -0.216 176.103 176.300 0.033 0.000 1.196 183 D CA 0.207 54.237 54.000 0.049 0.000 0.866 183 D CB 0.983 41.811 40.800 0.046 0.000 1.101 183 D HN 0.241 nan 8.370 nan 0.000 0.476 184 V N 3.556 123.443 119.914 -0.045 0.000 2.364 184 V HA 0.094 4.214 4.120 -0.000 0.000 0.272 184 V C 0.580 176.652 176.094 -0.037 0.000 1.036 184 V CA -0.661 61.574 62.300 -0.110 0.000 0.880 184 V CB 1.350 32.995 31.823 -0.296 0.000 0.991 184 V HN 0.502 nan 8.190 nan 0.000 0.460 185 D N 4.556 125.014 120.400 0.097 0.000 2.538 185 D HA 0.094 4.734 4.640 -0.000 0.000 0.234 185 D C 0.344 176.701 176.300 0.096 0.000 1.191 185 D CA -0.254 53.801 54.000 0.093 0.000 0.828 185 D CB -0.067 40.798 40.800 0.109 0.000 0.981 185 D HN 0.386 nan 8.370 nan 0.000 0.490 186 L N 0.759 121.997 121.223 0.025 0.000 2.482 186 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 186 L C -1.475 175.409 176.870 0.024 0.000 1.228 186 L CA -1.377 53.475 54.840 0.021 0.000 0.827 186 L CB 0.032 42.035 42.059 -0.094 0.000 1.099 186 L HN 0.023 nan 8.230 nan 0.000 0.494 187 P HA 0.030 nan 4.420 nan 0.000 0.271 187 P C -0.126 177.193 177.300 0.031 0.000 1.216 187 P CA -0.232 62.888 63.100 0.034 0.000 0.771 187 P CB 1.246 32.968 31.700 0.038 0.000 0.864 188 A N 3.806 126.645 122.820 0.032 0.000 1.940 188 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 188 A C 1.075 178.687 177.584 0.047 0.000 1.176 188 A CA 1.514 53.574 52.037 0.038 0.000 0.631 188 A CB -0.517 18.500 19.000 0.030 0.000 0.814 188 A HN 0.491 nan 8.150 nan 0.000 0.446 189 V N 0.761 120.700 119.914 0.041 0.000 2.483 189 V HA 0.543 4.663 4.120 -0.000 0.000 0.297 189 V C 0.168 176.288 176.094 0.044 0.000 1.027 189 V CA -0.214 62.112 62.300 0.044 0.000 0.855 189 V CB 1.548 33.392 31.823 0.035 0.000 0.995 189 V HN 0.638 nan 8.190 nan 0.000 0.424 190 S N 5.890 121.621 115.700 0.051 0.000 2.634 190 S HA 0.606 5.076 4.470 -0.000 0.000 0.261 190 S C 1.491 176.121 174.600 0.050 0.000 1.271 190 S CA 0.148 58.377 58.200 0.048 0.000 0.985 190 S CB 1.557 64.787 63.200 0.051 0.000 0.968 190 S HN 1.696 nan 8.310 nan 0.000 0.568 191 A N 0.670 123.519 122.820 0.047 0.000 1.972 191 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 191 A C 2.179 179.797 177.584 0.056 0.000 1.169 191 A CA 1.713 53.778 52.037 0.046 0.000 0.635 191 A CB -0.847 18.177 19.000 0.040 0.000 0.810 191 A HN 0.920 nan 8.150 nan 0.000 0.446 192 K N -0.506 119.931 120.400 0.062 0.000 2.062 192 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 192 K C 1.226 177.888 176.600 0.104 0.000 1.051 192 K CA 1.433 57.767 56.287 0.080 0.000 0.941 192 K CB -0.197 32.350 32.500 0.079 0.000 0.719 192 K HN 0.306 nan 8.250 nan 0.000 0.440 193 D N 0.633 121.085 120.400 0.087 0.000 2.123 193 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 193 D C 1.946 178.285 176.300 0.065 0.000 0.992 193 D CA 1.039 55.084 54.000 0.075 0.000 0.833 193 D CB -0.150 40.685 40.800 0.059 0.000 0.954 193 D HN 0.229 nan 8.370 nan 0.000 0.455 194 R N 0.442 120.980 120.500 0.063 0.000 2.091 194 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 194 R C 2.078 178.427 176.300 0.082 0.000 1.136 194 R CA 1.083 57.218 56.100 0.058 0.000 0.959 194 R CB -0.158 30.173 30.300 0.052 0.000 0.856 194 R HN 0.054 nan 8.270 nan 0.000 0.437 195 V N 0.968 120.949 119.914 0.111 0.000 2.379 195 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 195 V C 1.583 177.827 176.094 0.249 0.000 1.044 195 V CA 1.969 64.368 62.300 0.165 0.000 1.036 195 V CB -0.438 31.474 31.823 0.147 0.000 0.664 195 V HN 0.339 nan 8.190 nan 0.000 0.453 196 D N 0.274 120.818 120.400 0.241 0.000 2.144 196 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 196 D C 2.120 178.449 176.300 0.048 0.000 0.978 196 D CA 1.106 55.244 54.000 0.231 0.000 0.833 196 D CB -0.221 40.699 40.800 0.200 0.000 0.961 196 D HN 0.327 nan 8.370 nan 0.000 0.470 197 L N 0.357 121.585 121.223 0.009 0.000 2.141 197 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 197 L C 2.424 179.288 176.870 -0.010 0.000 1.094 197 L CA 0.772 55.585 54.840 -0.045 0.000 0.763 197 L CB -0.240 41.801 42.059 -0.030 0.000 0.908 197 L HN -0.032 nan 8.230 nan 0.000 0.437 198 Q N -0.548 119.286 119.800 0.057 0.000 2.172 198 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 198 Q C 2.078 178.125 176.000 0.078 0.000 0.964 198 Q CA 1.480 57.321 55.803 0.063 0.000 0.855 198 Q CB -0.215 28.579 28.738 0.093 0.000 0.918 198 Q HN 0.432 nan 8.270 nan 0.000 0.444 199 F N 0.410 120.327 119.950 -0.056 0.000 2.146 199 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 199 F C 1.993 177.713 175.800 -0.133 0.000 1.096 199 F CA 1.712 59.641 58.000 -0.119 0.000 1.275 199 F CB -0.588 38.206 39.000 -0.343 0.000 1.008 199 F HN 0.067 nan 8.300 nan 0.000 0.480 200 G N 0.214 108.894 108.800 -0.199 0.000 2.440 200 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 200 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 200 G C 1.732 176.470 174.900 -0.270 0.000 1.154 200 G CA 1.322 46.229 45.100 -0.322 0.000 0.767 200 G HN 0.349 nan 8.290 nan 0.000 0.552 201 V N 0.761 120.572 119.914 -0.172 0.000 2.343 201 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 201 V C 2.647 178.654 176.094 -0.144 0.000 1.051 201 V CA 2.226 64.448 62.300 -0.130 0.000 1.036 201 V CB -0.567 31.211 31.823 -0.075 0.000 0.654 201 V HN 0.470 nan 8.190 nan 0.000 0.451 202 E N -0.286 119.819 120.200 -0.157 0.000 2.110 202 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 202 E C 2.169 178.643 176.600 -0.211 0.000 0.988 202 E CA 0.987 57.300 56.400 -0.145 0.000 0.804 202 E CB -0.096 29.548 29.700 -0.092 0.000 0.745 202 E HN 0.516 nan 8.360 nan 0.000 0.458 203 Q N -0.685 118.900 119.800 -0.358 0.000 2.403 203 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 203 Q C 0.837 176.693 176.000 -0.240 0.000 0.932 203 Q CA 0.720 56.308 55.803 -0.358 0.000 0.945 203 Q CB 0.969 29.342 28.738 -0.608 0.000 1.045 203 Q HN 0.371 nan 8.270 nan 0.000 0.511 204 G N 1.595 110.272 108.800 -0.205 0.000 2.272 204 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 204 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 204 G C 0.357 175.166 174.900 -0.152 0.000 1.067 204 G CA 0.330 45.338 45.100 -0.153 0.000 0.902 204 G HN 0.324 nan 8.290 nan 0.000 0.500 205 V N -2.905 116.901 119.914 -0.180 0.000 3.096 205 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 205 V C 1.187 177.197 176.094 -0.139 0.000 1.088 205 V CA 0.542 62.739 62.300 -0.171 0.000 1.129 205 V CB 1.119 32.814 31.823 -0.213 0.000 1.014 205 V HN 0.182 nan 8.190 nan 0.000 0.486 206 D N 2.361 122.685 120.400 -0.127 0.000 2.240 206 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 206 D C 0.702 176.952 176.300 -0.083 0.000 0.963 206 D CA 1.488 55.432 54.000 -0.094 0.000 0.863 206 D CB 0.364 41.119 40.800 -0.076 0.000 0.973 206 D HN 0.812 nan 8.370 nan 0.000 0.501 207 M N -0.719 118.808 119.600 -0.122 0.000 2.644 207 M HA 0.421 4.901 4.480 -0.000 0.000 0.273 207 M C -1.937 174.261 176.300 -0.170 0.000 1.253 207 M CA -0.888 54.359 55.300 -0.088 0.000 0.852 207 M CB 2.744 35.350 32.600 0.010 0.000 1.708 207 M HN -0.403 nan 8.290 nan 0.000 0.471 208 I N 2.247 122.779 120.570 -0.063 0.000 2.433 208 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 208 I C -1.318 174.906 176.117 0.179 0.000 1.001 208 I CA -0.514 60.743 61.300 -0.071 0.000 1.119 208 I CB 1.600 39.569 38.000 -0.052 0.000 1.289 208 I HN 0.597 nan 8.210 nan 0.000 0.438 209 F N 4.454 124.356 119.950 -0.079 0.000 2.329 209 F HA 0.437 4.964 4.527 -0.000 0.000 0.362 209 F C 0.899 176.653 175.800 -0.078 0.000 1.113 209 F CA -1.564 56.394 58.000 -0.070 0.000 1.212 209 F CB 0.479 39.442 39.000 -0.061 0.000 1.509 209 F HN 0.460 nan 8.300 nan 0.000 0.546 210 A N 2.415 125.298 122.820 0.106 0.000 2.438 210 A HA 0.382 4.702 4.320 -0.000 0.000 0.280 210 A C 0.690 178.266 177.584 -0.014 0.000 1.160 210 A CA -0.043 52.015 52.037 0.035 0.000 0.821 210 A CB -0.147 18.867 19.000 0.024 0.000 1.101 210 A HN 0.522 nan 8.150 nan 0.000 0.515 211 S N 1.660 117.348 115.700 -0.021 0.000 2.564 211 S HA 0.413 4.883 4.470 -0.000 0.000 0.278 211 S C -0.060 174.527 174.600 -0.021 0.000 1.333 211 S CA -0.070 58.041 58.200 -0.149 0.000 1.048 211 S CB -0.303 62.834 63.200 -0.105 0.000 0.900 211 S HN 0.747 nan 8.310 nan 0.000 0.505 212 F N 0.200 120.146 119.950 -0.006 0.000 2.943 212 F HA -0.166 4.361 4.527 -0.000 0.000 0.258 212 F C 0.170 175.951 175.800 -0.032 0.000 0.995 212 F CA -0.212 57.773 58.000 -0.024 0.000 0.896 212 F CB -1.659 37.324 39.000 -0.028 0.000 0.821 212 F HN 0.364 nan 8.300 nan 0.000 0.828 213 I N 0.952 121.556 120.570 0.057 0.000 2.496 213 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 213 I C 1.366 177.494 176.117 0.017 0.000 1.080 213 I CA 0.338 61.657 61.300 0.032 0.000 1.404 213 I CB 1.228 39.229 38.000 0.001 0.000 1.403 213 I HN 0.405 nan 8.210 nan 0.000 0.539 214 R N 2.485 122.990 120.500 0.008 0.000 2.310 214 R HA 0.223 4.563 4.340 -0.000 0.000 0.199 214 R C 0.212 176.498 176.300 -0.024 0.000 0.891 214 R CA 0.127 56.214 56.100 -0.022 0.000 1.060 214 R CB 0.486 30.765 30.300 -0.035 0.000 1.188 214 R HN 0.520 nan 8.270 nan 0.000 0.607 215 S N -0.519 115.174 115.700 -0.010 0.000 2.599 215 S HA 0.497 4.967 4.470 -0.000 0.000 0.294 215 S C 0.360 174.957 174.600 -0.004 0.000 1.094 215 S CA -0.445 57.750 58.200 -0.008 0.000 0.931 215 S CB 1.978 65.176 63.200 -0.003 0.000 1.093 215 S HN 0.261 nan 8.310 nan 0.000 0.488 216 A N 1.107 123.924 122.820 -0.005 0.000 2.015 216 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 216 A C 1.614 179.198 177.584 0.000 0.000 1.163 216 A CA 1.482 53.517 52.037 -0.003 0.000 0.646 216 A CB -0.585 18.413 19.000 -0.004 0.000 0.806 216 A HN 0.767 nan 8.150 nan 0.000 0.448 217 E N 0.295 120.496 120.200 0.002 0.000 2.110 217 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 217 E C 2.148 178.753 176.600 0.008 0.000 0.988 217 E CA 1.458 57.861 56.400 0.005 0.000 0.804 217 E CB -0.316 29.387 29.700 0.006 0.000 0.745 217 E HN 0.728 nan 8.360 nan 0.000 0.458 218 Q N 0.089 119.894 119.800 0.008 0.000 2.170 218 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 218 Q C 2.226 178.234 176.000 0.012 0.000 0.976 218 Q CA 1.382 57.192 55.803 0.013 0.000 0.858 218 Q CB -0.075 28.673 28.738 0.016 0.000 0.907 218 Q HN 0.219 nan 8.270 nan 0.000 0.433 219 V N 0.552 120.470 119.914 0.008 0.000 2.343 219 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 219 V C 2.300 178.397 176.094 0.006 0.000 1.051 219 V CA 1.941 64.245 62.300 0.006 0.000 1.036 219 V CB -1.224 30.600 31.823 0.002 0.000 0.654 219 V HN 0.491 nan 8.190 nan 0.000 0.451 220 G N -0.227 108.577 108.800 0.006 0.000 2.422 220 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 220 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 220 G C 1.212 176.116 174.900 0.008 0.000 1.146 220 G CA 1.007 46.110 45.100 0.006 0.000 0.769 220 G HN 0.507 nan 8.290 nan 0.000 0.547 221 D N 0.180 120.586 120.400 0.010 0.000 2.144 221 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 221 D C 2.747 179.055 176.300 0.012 0.000 0.978 221 D CA 0.583 54.590 54.000 0.013 0.000 0.833 221 D CB -0.258 40.552 40.800 0.017 0.000 0.961 221 D HN 0.237 nan 8.370 nan 0.000 0.470 222 V N 0.696 120.616 119.914 0.011 0.000 2.379 222 V HA -0.177 3.942 4.120 -0.000 0.000 0.245 222 V C 2.530 178.625 176.094 0.001 0.000 1.044 222 V CA 1.359 63.663 62.300 0.007 0.000 1.036 222 V CB -0.400 31.427 31.823 0.007 0.000 0.664 222 V HN 0.070 nan 8.190 nan 0.000 0.453 223 R N 0.492 120.992 120.500 0.001 0.000 2.091 223 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 223 R C 2.418 178.717 176.300 -0.001 0.000 1.136 223 R CA 2.027 58.126 56.100 -0.002 0.000 0.959 223 R CB -0.289 30.011 30.300 -0.000 0.000 0.856 223 R HN 0.468 nan 8.270 nan 0.000 0.437 224 K N -0.240 120.162 120.400 0.003 0.000 2.032 224 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 224 K C 1.909 178.513 176.600 0.006 0.000 1.048 224 K CA 1.519 57.809 56.287 0.005 0.000 0.927 224 K CB -0.207 32.298 32.500 0.008 0.000 0.712 224 K HN 0.276 nan 8.250 nan 0.000 0.441 225 A N 1.122 123.946 122.820 0.007 0.000 1.978 225 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 225 A C 2.039 179.625 177.584 0.002 0.000 1.170 225 A CA 1.291 53.333 52.037 0.009 0.000 0.636 225 A CB -0.505 18.502 19.000 0.011 0.000 0.810 225 A HN 0.342 nan 8.150 nan 0.000 0.448 226 L N -1.439 119.780 121.223 -0.007 0.000 2.240 226 L HA 0.167 4.507 4.340 -0.000 0.000 0.211 226 L C 1.568 178.431 176.870 -0.012 0.000 1.106 226 L CA 0.420 55.250 54.840 -0.017 0.000 0.793 226 L CB -0.977 41.067 42.059 -0.026 0.000 0.927 226 L HN 0.660 nan 8.230 nan 0.000 0.446 227 G N 0.237 109.034 108.800 -0.005 0.000 2.750 227 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 227 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 227 G C -1.867 173.029 174.900 -0.006 0.000 1.367 227 G CA -0.171 44.927 45.100 -0.003 0.000 0.871 227 G HN 0.117 nan 8.290 nan 0.000 0.560 228 P HA -0.010 nan 4.420 nan 0.000 0.221 228 P C 1.291 178.585 177.300 -0.010 0.000 1.150 228 P CA 1.451 64.547 63.100 -0.006 0.000 0.800 228 P CB 0.032 31.731 31.700 -0.002 0.000 0.787 229 K N -0.420 119.972 120.400 -0.013 0.000 2.486 229 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 229 K C 1.595 178.179 176.600 -0.028 0.000 1.033 229 K CA 0.875 57.151 56.287 -0.019 0.000 1.004 229 K CB -0.178 32.311 32.500 -0.019 0.000 0.798 229 K HN 0.168 nan 8.250 nan 0.000 0.495 230 G N 1.613 110.396 108.800 -0.027 0.000 4.144 230 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.297 230 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.297 230 G C 0.906 175.790 174.900 -0.028 0.000 1.090 230 G CA -0.466 44.612 45.100 -0.036 0.000 0.870 230 G HN 0.159 nan 8.290 nan 0.000 0.532 231 R N -0.323 120.165 120.500 -0.020 0.000 2.189 231 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 231 R C 0.236 176.527 176.300 -0.015 0.000 1.074 231 R CA 1.036 57.127 56.100 -0.015 0.000 0.991 231 R CB -0.008 30.286 30.300 -0.010 0.000 0.883 231 R HN 0.019 nan 8.270 nan 0.000 0.457 232 D N 1.057 121.445 120.400 -0.020 0.000 2.339 232 D HA 0.186 4.826 4.640 -0.000 0.000 0.217 232 D C 0.509 176.794 176.300 -0.025 0.000 1.050 232 D CA 0.199 54.187 54.000 -0.019 0.000 0.856 232 D CB 0.241 41.029 40.800 -0.020 0.000 0.922 232 D HN 0.254 nan 8.370 nan 0.000 0.518 233 I N 1.376 121.927 120.570 -0.032 0.000 2.441 233 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 233 I C 0.791 176.895 176.117 -0.023 0.000 1.049 233 I CA -0.264 61.012 61.300 -0.040 0.000 1.381 233 I CB 0.854 38.819 38.000 -0.058 0.000 1.409 233 I HN -0.342 nan 8.210 nan 0.000 0.523 234 M N 6.574 126.166 119.600 -0.012 0.000 2.233 234 M HA 0.362 4.842 4.480 -0.000 0.000 0.350 234 M C -0.450 175.863 176.300 0.022 0.000 1.176 234 M CA 0.058 55.364 55.300 0.010 0.000 1.150 234 M CB 0.919 33.535 32.600 0.027 0.000 1.530 234 M HN 0.398 nan 8.290 nan 0.000 0.459 235 I N 4.335 124.920 120.570 0.025 0.000 2.359 235 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 235 I C -0.640 175.504 176.117 0.044 0.000 1.018 235 I CA -0.585 60.736 61.300 0.034 0.000 1.173 235 I CB 0.827 38.835 38.000 0.015 0.000 1.326 235 I HN 0.457 nan 8.210 nan 0.000 0.462 236 I N 5.656 126.280 120.570 0.090 0.000 2.297 236 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 236 I C 0.172 176.287 176.117 -0.003 0.000 1.033 236 I CA -0.490 60.832 61.300 0.037 0.000 1.253 236 I CB 0.852 38.876 38.000 0.039 0.000 1.396 236 I HN 0.518 nan 8.210 nan 0.000 0.476 237 C N 6.659 125.937 119.300 -0.037 0.000 2.482 237 C HA 0.205 4.665 4.460 -0.000 0.000 0.378 237 C C 1.020 175.954 174.990 -0.094 0.000 1.284 237 C CA -0.880 58.110 59.018 -0.047 0.000 1.826 237 C CB -0.669 27.050 27.740 -0.034 0.000 2.473 237 C HN 0.584 nan 8.230 nan 0.000 0.562 238 K N 3.738 124.072 120.400 -0.110 0.000 2.310 238 K HA 0.331 4.651 4.320 -0.000 0.000 0.290 238 K C -0.258 176.256 176.600 -0.144 0.000 1.077 238 K CA -0.102 56.087 56.287 -0.164 0.000 0.922 238 K CB 0.401 32.773 32.500 -0.214 0.000 1.057 238 K HN 0.516 nan 8.250 nan 0.000 0.479 239 I N 4.197 124.698 120.570 -0.115 0.000 2.291 239 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 239 I C 0.709 176.781 176.117 -0.074 0.000 1.064 239 I CA 0.349 61.605 61.300 -0.074 0.000 1.269 239 I CB 0.520 38.489 38.000 -0.052 0.000 1.418 239 I HN 0.720 nan 8.210 nan 0.000 0.485 240 E N 4.564 124.731 120.200 -0.054 0.000 2.630 240 E HA 0.100 4.450 4.350 -0.000 0.000 0.218 240 E C -0.338 176.326 176.600 0.105 0.000 0.977 240 E CA -0.163 56.229 56.400 -0.013 0.000 1.038 240 E CB 0.543 30.147 29.700 -0.160 0.000 1.051 240 E HN 0.788 nan 8.360 nan 0.000 0.487 241 N N -1.312 117.437 118.700 0.080 0.000 3.039 241 N HA 0.036 4.777 4.740 -0.000 0.000 0.257 241 N C 0.499 176.037 175.510 0.046 0.000 1.497 241 N CA -0.734 52.370 53.050 0.090 0.000 0.861 241 N CB 0.207 38.737 38.487 0.073 0.000 1.479 241 N HN -0.034 nan 8.380 nan 0.000 0.547 242 H N -1.936 117.146 119.070 0.020 0.000 2.421 242 H HA -0.012 4.544 4.556 -0.000 0.000 0.298 242 H C 1.047 176.380 175.328 0.008 0.000 1.087 242 H CA 1.544 57.598 56.048 0.010 0.000 1.330 242 H CB -0.062 29.701 29.762 0.002 0.000 1.388 242 H HN 0.604 nan 8.280 nan 0.000 0.526 243 Q N 0.597 120.071 119.800 -0.543 0.000 2.079 243 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 243 Q C 2.816 178.739 176.000 -0.128 0.000 0.974 243 Q CA 1.105 56.715 55.803 -0.322 0.000 0.840 243 Q CB -0.229 28.308 28.738 -0.335 0.000 0.898 243 Q HN 0.707 nan 8.270 nan 0.000 0.430 244 G N 0.446 109.187 108.800 -0.097 0.000 2.440 244 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 244 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 244 G C 1.508 176.390 174.900 -0.029 0.000 1.154 244 G CA 1.012 46.085 45.100 -0.045 0.000 0.767 244 G HN 0.216 nan 8.290 nan 0.000 0.552 245 V N 0.354 120.259 119.914 -0.015 0.000 2.453 245 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 245 V C 2.853 178.950 176.094 0.004 0.000 1.048 245 V CA 2.012 64.313 62.300 0.003 0.000 1.049 245 V CB -0.533 31.307 31.823 0.027 0.000 0.672 245 V HN 0.421 nan 8.190 nan 0.000 0.457 246 Q N 0.334 120.137 119.800 0.005 0.000 2.079 246 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 246 Q C 1.345 177.343 176.000 -0.003 0.000 0.974 246 Q CA 1.330 57.139 55.803 0.011 0.000 0.840 246 Q CB -0.180 28.570 28.738 0.020 0.000 0.898 246 Q HN 0.609 nan 8.270 nan 0.000 0.430 247 N N 0.494 119.185 118.700 -0.015 0.000 2.276 247 N HA 0.013 4.753 4.740 -0.000 0.000 0.212 247 N C 1.174 176.675 175.510 -0.015 0.000 1.127 247 N CA 0.074 53.115 53.050 -0.015 0.000 0.834 247 N CB 0.330 38.805 38.487 -0.020 0.000 1.014 247 N HN 0.161 nan 8.380 nan 0.000 0.491 248 I N 1.730 122.292 120.570 -0.014 0.000 2.194 248 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 248 I C 1.385 177.492 176.117 -0.015 0.000 1.093 248 I CA 1.686 62.976 61.300 -0.016 0.000 1.355 248 I CB -0.050 37.942 38.000 -0.014 0.000 1.046 248 I HN 0.021 nan 8.210 nan 0.000 0.413 249 D N -0.108 120.284 120.400 -0.014 0.000 2.104 249 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 249 D C 2.447 178.739 176.300 -0.014 0.000 0.994 249 D CA 1.923 55.914 54.000 -0.015 0.000 0.830 249 D CB -0.418 40.373 40.800 -0.015 0.000 0.959 249 D HN 0.541 nan 8.370 nan 0.000 0.452 250 S N 0.159 115.851 115.700 -0.012 0.000 2.406 250 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 250 S C 2.287 176.881 174.600 -0.010 0.000 1.020 250 S CA 0.294 58.488 58.200 -0.011 0.000 0.965 250 S CB -0.484 62.710 63.200 -0.009 0.000 0.798 250 S HN 0.231 nan 8.310 nan 0.000 0.488 251 I N 1.483 122.046 120.570 -0.013 0.000 2.252 251 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 251 I C 2.378 178.487 176.117 -0.014 0.000 1.102 251 I CA 1.244 62.536 61.300 -0.013 0.000 1.385 251 I CB -0.394 37.595 38.000 -0.017 0.000 1.064 251 I HN 0.259 nan 8.210 nan 0.000 0.414 252 I N 0.701 121.261 120.570 -0.016 0.000 2.286 252 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 252 I C 2.590 178.699 176.117 -0.012 0.000 1.115 252 I CA 1.346 62.636 61.300 -0.016 0.000 1.392 252 I CB -0.313 37.677 38.000 -0.017 0.000 1.065 252 I HN 0.261 nan 8.210 nan 0.000 0.418 253 E N 1.295 121.489 120.200 -0.011 0.000 2.058 253 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 253 E C 2.025 178.622 176.600 -0.005 0.000 0.997 253 E CA 1.626 58.021 56.400 -0.008 0.000 0.801 253 E CB 0.037 29.732 29.700 -0.008 0.000 0.746 253 E HN 0.354 nan 8.360 nan 0.000 0.450 254 E N 0.281 120.478 120.200 -0.005 0.000 2.190 254 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 254 E C 1.028 177.627 176.600 -0.002 0.000 0.978 254 E CA 0.693 57.091 56.400 -0.003 0.000 0.839 254 E CB -0.120 29.579 29.700 -0.002 0.000 0.787 254 E HN 0.311 nan 8.360 nan 0.000 0.473 255 S N 0.905 116.602 115.700 -0.004 0.000 2.617 255 S HA 0.104 4.574 4.470 -0.000 0.000 0.259 255 S C 0.570 175.169 174.600 -0.002 0.000 1.301 255 S CA -0.426 57.772 58.200 -0.004 0.000 0.984 255 S CB 0.977 64.172 63.200 -0.009 0.000 0.954 255 S HN -0.115 nan 8.310 nan 0.000 0.572 256 D N 0.143 120.545 120.400 0.002 0.000 2.369 256 D HA 0.373 5.013 4.640 -0.000 0.000 0.211 256 D C 0.724 177.025 176.300 0.002 0.000 1.077 256 D CA 0.656 54.659 54.000 0.006 0.000 0.842 256 D CB 0.529 41.337 40.800 0.013 0.000 0.947 256 D HN 0.815 nan 8.370 nan 0.000 0.509 257 G N 0.155 108.950 108.800 -0.009 0.000 2.320 257 G HA2 0.306 4.266 3.960 -0.000 0.000 0.297 257 G HA3 0.306 4.266 3.960 -0.000 0.000 0.297 257 G C -1.920 172.952 174.900 -0.047 0.000 1.344 257 G CA -0.736 44.349 45.100 -0.025 0.000 0.851 257 G HN -0.063 nan 8.290 nan 0.000 0.567 258 I N 0.364 120.891 120.570 -0.072 0.000 2.865 258 I HA 0.643 4.813 4.170 -0.000 0.000 0.302 258 I C -0.303 175.725 176.117 -0.148 0.000 1.140 258 I CA -0.828 60.416 61.300 -0.093 0.000 1.021 258 I CB 2.074 40.035 38.000 -0.065 0.000 1.233 258 I HN 0.740 nan 8.210 nan 0.000 0.427 259 M N 5.129 124.623 119.600 -0.176 0.000 2.197 259 M HA 0.461 4.941 4.480 -0.000 0.000 0.301 259 M C -1.671 174.538 176.300 -0.152 0.000 0.987 259 M CA -0.679 54.488 55.300 -0.222 0.000 0.921 259 M CB 1.739 34.129 32.600 -0.350 0.000 1.569 259 M HN 0.249 nan 8.290 nan 0.000 0.431 260 V N 4.979 124.822 119.914 -0.118 0.000 2.356 260 V HA 0.335 4.455 4.120 -0.000 0.000 0.258 260 V C 0.571 176.617 176.094 -0.080 0.000 1.065 260 V CA -0.435 61.816 62.300 -0.080 0.000 0.935 260 V CB 0.319 32.111 31.823 -0.052 0.000 1.061 260 V HN 0.873 nan 8.190 nan 0.000 0.484 261 A N 5.325 128.093 122.820 -0.086 0.000 2.807 261 A HA 0.387 4.707 4.320 -0.000 0.000 0.307 261 A C 1.441 179.003 177.584 -0.037 0.000 1.532 261 A CA -0.427 51.564 52.037 -0.077 0.000 1.215 261 A CB -0.245 18.685 19.000 -0.116 0.000 1.127 261 A HN 0.857 nan 8.150 nan 0.000 0.543 262 R N 1.665 122.150 120.500 -0.024 0.000 2.096 262 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 262 R C 2.316 178.622 176.300 0.010 0.000 1.139 262 R CA 2.172 58.269 56.100 -0.005 0.000 0.952 262 R CB -0.410 29.887 30.300 -0.004 0.000 0.854 262 R HN 0.674 nan 8.270 nan 0.000 0.436 263 G N 0.551 109.358 108.800 0.011 0.000 2.422 263 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 263 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 263 G C 0.896 175.823 174.900 0.045 0.000 1.146 263 G CA 1.056 46.172 45.100 0.027 0.000 0.769 263 G HN 0.286 nan 8.290 nan 0.000 0.547 264 D N 0.433 120.858 120.400 0.042 0.000 2.123 264 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 264 D C 2.606 178.962 176.300 0.094 0.000 0.976 264 D CA 0.422 54.470 54.000 0.081 0.000 0.831 264 D CB 0.026 40.851 40.800 0.041 0.000 0.974 264 D HN 0.275 nan 8.370 nan 0.000 0.469 265 L N 1.002 122.260 121.223 0.058 0.000 2.131 265 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 265 L C 2.581 179.494 176.870 0.073 0.000 1.092 265 L CA 1.098 55.976 54.840 0.065 0.000 0.759 265 L CB -0.452 41.628 42.059 0.036 0.000 0.903 265 L HN 0.063 nan 8.230 nan 0.000 0.435 266 G N -0.910 107.926 108.800 0.060 0.000 2.534 266 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 266 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 266 G C 1.538 176.483 174.900 0.074 0.000 1.128 266 G CA 0.480 45.612 45.100 0.054 0.000 0.784 266 G HN 0.189 nan 8.290 nan 0.000 0.542 267 V N 1.469 121.447 119.914 0.106 0.000 2.307 267 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 267 V C 2.431 178.686 176.094 0.269 0.000 1.045 267 V CA 2.248 64.640 62.300 0.153 0.000 1.024 267 V CB -0.325 31.603 31.823 0.175 0.000 0.651 267 V HN 0.722 nan 8.190 nan 0.000 0.449 268 E N -0.630 119.699 120.200 0.214 0.000 2.501 268 E HA 0.340 4.690 4.350 -0.000 0.000 0.201 268 E C 0.004 176.672 176.600 0.113 0.000 1.016 268 E CA 0.015 56.527 56.400 0.186 0.000 0.920 268 E CB 0.401 30.139 29.700 0.064 0.000 1.023 268 E HN 0.524 nan 8.360 nan 0.000 0.474 269 I N 1.374 122.005 120.570 0.101 0.000 2.569 269 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 269 I C -2.639 173.504 176.117 0.044 0.000 1.088 269 I CA -2.923 58.412 61.300 0.059 0.000 1.047 269 I CB 2.346 40.380 38.000 0.056 0.000 1.237 269 I HN -0.265 nan 8.210 nan 0.000 0.421 270 P HA -0.009 nan 4.420 nan 0.000 0.265 270 P C 0.530 177.836 177.300 0.010 0.000 1.187 270 P CA 0.219 63.324 63.100 0.008 0.000 0.766 270 P CB 0.869 32.569 31.700 0.000 0.000 0.820 271 A N 4.668 127.490 122.820 0.004 0.000 1.903 271 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 271 A C 1.899 179.487 177.584 0.006 0.000 1.191 271 A CA 1.950 53.990 52.037 0.005 0.000 0.638 271 A CB -1.048 17.952 19.000 -0.000 0.000 0.823 271 A HN 0.694 nan 8.150 nan 0.000 0.451 272 E N 0.431 120.633 120.200 0.004 0.000 2.204 272 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 272 E C 1.608 178.212 176.600 0.007 0.000 0.990 272 E CA 1.566 57.968 56.400 0.005 0.000 0.821 272 E CB -0.405 29.297 29.700 0.002 0.000 0.750 272 E HN 0.691 nan 8.360 nan 0.000 0.477 273 K N 0.595 121.000 120.400 0.008 0.000 2.243 273 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 273 K C 2.213 178.821 176.600 0.014 0.000 1.051 273 K CA 0.704 56.998 56.287 0.011 0.000 0.970 273 K CB 0.251 32.758 32.500 0.012 0.000 0.755 273 K HN -0.028 nan 8.250 nan 0.000 0.465 274 V N 0.912 120.835 119.914 0.015 0.000 2.453 274 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 274 V C 2.180 178.282 176.094 0.012 0.000 1.048 274 V CA 1.234 63.544 62.300 0.016 0.000 1.049 274 V CB -0.175 31.659 31.823 0.017 0.000 0.672 274 V HN 0.042 nan 8.190 nan 0.000 0.457 275 V N -0.112 119.809 119.914 0.012 0.000 2.295 275 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 275 V C 2.423 178.525 176.094 0.014 0.000 1.049 275 V CA 2.036 64.344 62.300 0.014 0.000 1.024 275 V CB -0.425 31.406 31.823 0.014 0.000 0.648 275 V HN 0.419 nan 8.190 nan 0.000 0.447 276 V N 0.188 120.109 119.914 0.012 0.000 2.427 276 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 276 V C 2.662 178.761 176.094 0.009 0.000 1.051 276 V CA 1.735 64.041 62.300 0.010 0.000 1.048 276 V CB -1.061 30.766 31.823 0.007 0.000 0.666 276 V HN 0.551 nan 8.190 nan 0.000 0.456 277 A N -0.637 122.189 122.820 0.010 0.000 1.902 277 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 277 A C 2.261 179.848 177.584 0.005 0.000 1.181 277 A CA 2.083 54.125 52.037 0.009 0.000 0.623 277 A CB -0.549 18.459 19.000 0.013 0.000 0.818 277 A HN 0.586 nan 8.150 nan 0.000 0.443 278 Q N -0.118 119.686 119.800 0.007 0.000 2.096 278 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 278 Q C 1.947 177.954 176.000 0.012 0.000 0.982 278 Q CA 2.014 57.821 55.803 0.006 0.000 0.850 278 Q CB -0.135 28.608 28.738 0.009 0.000 0.901 278 Q HN 0.711 nan 8.270 nan 0.000 0.422 279 K N 0.049 120.459 120.400 0.016 0.000 2.057 279 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 279 K C 2.121 178.727 176.600 0.010 0.000 1.049 279 K CA 1.514 57.813 56.287 0.019 0.000 0.931 279 K CB -0.134 32.374 32.500 0.015 0.000 0.714 279 K HN 0.278 nan 8.250 nan 0.000 0.440 280 I N 1.330 121.901 120.570 0.003 0.000 2.142 280 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 280 I C 2.241 178.356 176.117 -0.004 0.000 1.078 280 I CA 1.275 62.573 61.300 -0.004 0.000 1.343 280 I CB -0.375 37.623 38.000 -0.004 0.000 1.046 280 I HN 0.115 nan 8.210 nan 0.000 0.405 281 L N 0.351 121.572 121.223 -0.004 0.000 2.083 281 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 281 L C 2.549 179.416 176.870 -0.004 0.000 1.083 281 L CA 1.495 56.330 54.840 -0.009 0.000 0.752 281 L CB -0.587 41.462 42.059 -0.016 0.000 0.899 281 L HN 0.271 nan 8.230 nan 0.000 0.433 282 I N -0.552 120.022 120.570 0.007 0.000 2.202 282 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 282 I C 2.638 178.778 176.117 0.038 0.000 1.091 282 I CA 1.069 62.383 61.300 0.023 0.000 1.368 282 I CB -0.184 37.841 38.000 0.042 0.000 1.058 282 I HN 0.154 nan 8.210 nan 0.000 0.410 283 S N 0.574 116.291 115.700 0.028 0.000 2.382 283 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 283 S C 1.942 176.542 174.600 0.001 0.000 1.027 283 S CA 1.221 59.430 58.200 0.015 0.000 0.991 283 S CB -0.158 63.030 63.200 -0.019 0.000 0.823 283 S HN 0.356 nan 8.310 nan 0.000 0.469 284 K N 0.270 120.666 120.400 -0.006 0.000 2.057 284 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 284 K C 2.283 178.877 176.600 -0.011 0.000 1.049 284 K CA 1.260 57.539 56.287 -0.014 0.000 0.931 284 K CB -0.319 32.172 32.500 -0.015 0.000 0.714 284 K HN 0.334 nan 8.250 nan 0.000 0.440 285 C N 0.939 120.236 119.300 -0.004 0.000 2.440 285 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 285 C C 2.196 177.187 174.990 0.002 0.000 1.295 285 C CA 0.597 59.612 59.018 -0.006 0.000 1.738 285 C CB -1.194 26.541 27.740 -0.009 0.000 1.987 285 C HN 0.531 nan 8.230 nan 0.000 0.492 286 N N 0.636 119.351 118.700 0.025 0.000 2.069 286 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 286 N C 1.570 177.081 175.510 0.002 0.000 1.031 286 N CA 1.436 54.515 53.050 0.049 0.000 0.852 286 N CB -0.133 38.441 38.487 0.146 0.000 1.018 286 N HN 0.296 nan 8.380 nan 0.000 0.423 287 V N 1.326 121.230 119.914 -0.016 0.000 2.407 287 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 287 V C 2.289 178.349 176.094 -0.056 0.000 1.055 287 V CA 1.806 64.075 62.300 -0.053 0.000 1.049 287 V CB -0.795 30.998 31.823 -0.049 0.000 0.662 287 V HN 0.353 nan 8.190 nan 0.000 0.455 288 A N -0.418 122.381 122.820 -0.035 0.000 2.014 288 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 288 A C 2.041 179.608 177.584 -0.028 0.000 1.163 288 A CA 1.331 53.351 52.037 -0.028 0.000 0.652 288 A CB -0.622 18.366 19.000 -0.019 0.000 0.808 288 A HN 1.353 nan 8.150 nan 0.000 0.449 289 G N -1.087 107.694 108.800 -0.032 0.000 2.149 289 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 289 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 289 G C -0.080 174.815 174.900 -0.009 0.000 1.018 289 G CA 0.452 45.537 45.100 -0.026 0.000 0.728 289 G HN 0.598 nan 8.290 nan 0.000 0.508 290 K N 0.871 121.265 120.400 -0.009 0.000 2.324 290 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 290 K C -2.416 174.178 176.600 -0.010 0.000 0.932 290 K CA -2.194 54.090 56.287 -0.006 0.000 0.799 290 K CB 2.705 35.200 32.500 -0.009 0.000 1.154 290 K HN 0.007 nan 8.250 nan 0.000 0.425 291 P HA -0.060 nan 4.420 nan 0.000 0.266 291 P C -0.821 176.458 177.300 -0.035 0.000 1.195 291 P CA -0.168 62.922 63.100 -0.016 0.000 0.768 291 P CB 0.833 32.529 31.700 -0.007 0.000 0.838 292 V N 4.930 124.820 119.914 -0.040 0.000 2.638 292 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 292 V C -0.543 175.507 176.094 -0.072 0.000 1.052 292 V CA -1.018 61.248 62.300 -0.057 0.000 0.885 292 V CB 1.493 33.296 31.823 -0.033 0.000 0.999 292 V HN 0.309 nan 8.190 nan 0.000 0.424 293 I N 6.349 126.850 120.570 -0.115 0.000 2.378 293 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 293 I C -0.086 175.966 176.117 -0.108 0.000 0.992 293 I CA -0.392 60.832 61.300 -0.127 0.000 1.154 293 I CB 1.575 39.438 38.000 -0.228 0.000 1.315 293 I HN 0.624 nan 8.210 nan 0.000 0.448 294 C N 5.888 125.143 119.300 -0.075 0.000 2.373 294 C HA 0.632 5.092 4.460 -0.000 0.000 0.354 294 C C 1.351 176.303 174.990 -0.063 0.000 1.249 294 C CA -0.134 58.850 59.018 -0.057 0.000 1.784 294 C CB -0.378 27.339 27.740 -0.038 0.000 2.408 294 C HN 0.969 nan 8.230 nan 0.000 0.542 295 A N 4.251 127.030 122.820 -0.069 0.000 1.984 295 A HA 0.308 4.628 4.320 -0.000 0.000 0.203 295 A C 1.059 178.624 177.584 -0.032 0.000 1.292 295 A CA 0.926 52.924 52.037 -0.065 0.000 0.782 295 A CB -0.443 18.493 19.000 -0.108 0.000 0.924 295 A HN 0.860 nan 8.150 nan 0.000 0.475 296 T N -2.715 111.824 114.554 -0.024 0.000 2.952 296 T HA 0.485 4.835 4.350 -0.000 0.000 0.286 296 T C -0.330 174.370 174.700 0.001 0.000 1.024 296 T CA -0.307 61.790 62.100 -0.005 0.000 1.029 296 T CB 1.006 69.874 68.868 -0.000 0.000 1.094 296 T HN 0.401 nan 8.240 nan 0.000 0.515 297 Q N 0.580 120.387 119.800 0.011 0.000 2.437 297 Q HA -0.139 4.201 4.340 -0.000 0.000 0.354 297 Q C -0.633 175.365 176.000 -0.004 0.000 1.402 297 Q CA 0.400 56.209 55.803 0.011 0.000 1.020 297 Q CB -1.386 27.360 28.738 0.014 0.000 1.220 297 Q HN 0.597 nan 8.270 nan 0.000 0.368 298 M N 1.054 120.650 119.600 -0.007 0.000 2.205 298 M HA 0.261 4.741 4.480 -0.000 0.000 0.344 298 M C 0.665 176.943 176.300 -0.036 0.000 1.085 298 M CA -0.463 54.824 55.300 -0.022 0.000 1.001 298 M CB 1.236 33.826 32.600 -0.017 0.000 1.626 298 M HN 0.484 nan 8.290 nan 0.000 0.442 299 L N 1.822 123.006 121.223 -0.065 0.000 3.781 299 L HA -0.309 4.031 4.340 -0.000 0.000 0.426 299 L C 1.464 178.276 176.870 -0.097 0.000 1.197 299 L CA 0.377 55.152 54.840 -0.109 0.000 0.907 299 L CB -1.478 40.507 42.059 -0.122 0.000 1.812 299 L HN 0.799 nan 8.230 nan 0.000 0.956 300 E N 1.069 121.231 120.200 -0.063 0.000 2.086 300 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 300 E C 1.982 178.523 176.600 -0.099 0.000 1.012 300 E CA 1.957 58.337 56.400 -0.034 0.000 0.812 300 E CB 0.041 29.747 29.700 0.011 0.000 0.743 300 E HN 0.757 nan 8.360 nan 0.000 0.453 301 S N -0.282 115.305 115.700 -0.187 0.000 2.500 301 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 301 S C 1.757 175.958 174.600 -0.666 0.000 0.989 301 S CA 0.783 58.699 58.200 -0.473 0.000 0.951 301 S CB -0.137 62.877 63.200 -0.311 0.000 0.759 301 S HN 0.285 nan 8.310 nan 0.000 0.523 302 M N 1.302 120.697 119.600 -0.343 0.000 2.618 302 M HA 0.050 4.530 4.480 -0.000 0.000 0.240 302 M C 1.228 177.493 176.300 -0.057 0.000 1.123 302 M CA 0.508 55.674 55.300 -0.223 0.000 1.060 302 M CB -0.515 31.993 32.600 -0.153 0.000 1.535 302 M HN 0.379 nan 8.290 nan 0.000 0.507 303 T N -0.091 114.403 114.554 -0.099 0.000 2.962 303 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 303 T C 0.968 175.800 174.700 0.220 0.000 1.088 303 T CA 1.212 63.371 62.100 0.097 0.000 1.127 303 T CB -0.111 68.869 68.868 0.187 0.000 0.883 303 T HN 0.654 nan 8.240 nan 0.000 0.493 304 Y N -1.069 119.326 120.300 0.158 0.000 2.460 304 Y HA 0.481 5.031 4.550 -0.000 0.000 0.276 304 Y C 0.165 176.262 175.900 0.329 0.000 1.119 304 Y CA -1.402 56.805 58.100 0.178 0.000 1.181 304 Y CB -0.301 38.212 38.460 0.088 0.000 1.304 304 Y HN -0.035 nan 8.280 nan 0.000 0.536 305 N N 4.504 123.154 118.700 -0.083 0.000 2.473 305 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 305 N C -2.176 173.137 175.510 -0.329 0.000 1.083 305 N CA -1.905 51.098 53.050 -0.078 0.000 0.951 305 N CB 1.422 39.773 38.487 -0.227 0.000 1.164 305 N HN -0.029 nan 8.380 nan 0.000 0.480 306 P HA -0.061 nan 4.420 nan 0.000 0.229 306 P C -0.526 176.515 177.300 -0.432 0.000 1.160 306 P CA 1.054 63.582 63.100 -0.952 0.000 0.777 306 P CB 0.573 31.870 31.700 -0.671 0.000 0.814 307 R N 0.328 120.659 120.500 -0.282 0.000 2.686 307 R HA 0.482 4.822 4.340 -0.000 0.000 0.283 307 R C -2.553 173.594 176.300 -0.254 0.000 0.978 307 R CA -2.186 53.795 56.100 -0.198 0.000 0.897 307 R CB 1.955 32.198 30.300 -0.094 0.000 1.192 307 R HN 0.007 nan 8.270 nan 0.000 0.457 308 P HA 0.088 nan 4.420 nan 0.000 0.279 308 P C -0.414 176.751 177.300 -0.225 0.000 1.276 308 P CA -0.367 62.532 63.100 -0.335 0.000 0.801 308 P CB 0.807 32.208 31.700 -0.499 0.000 1.127 309 T N -2.658 111.795 114.554 -0.168 0.000 2.847 309 T HA 0.259 4.609 4.350 -0.000 0.000 0.279 309 T C 1.363 176.011 174.700 -0.086 0.000 0.984 309 T CA -0.407 61.633 62.100 -0.100 0.000 0.988 309 T CB 0.975 69.804 68.868 -0.065 0.000 1.040 309 T HN 0.357 nan 8.240 nan 0.000 0.528 310 R N 1.334 121.807 120.500 -0.045 0.000 2.094 310 R HA -0.059 4.281 4.340 -0.000 0.000 0.239 310 R C 2.457 178.745 176.300 -0.021 0.000 1.137 310 R CA 2.437 58.524 56.100 -0.021 0.000 0.943 310 R CB -1.431 28.866 30.300 -0.005 0.000 0.850 310 R HN 0.802 nan 8.270 nan 0.000 0.433 311 A N 0.586 123.394 122.820 -0.021 0.000 1.908 311 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 311 A C 2.072 179.641 177.584 -0.026 0.000 1.181 311 A CA 1.841 53.869 52.037 -0.014 0.000 0.627 311 A CB -0.599 18.395 19.000 -0.011 0.000 0.818 311 A HN 0.646 nan 8.150 nan 0.000 0.445 312 E N -0.443 119.725 120.200 -0.053 0.000 2.110 312 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 312 E C 1.955 178.510 176.600 -0.075 0.000 0.988 312 E CA 1.167 57.524 56.400 -0.072 0.000 0.804 312 E CB -0.251 29.382 29.700 -0.112 0.000 0.745 312 E HN 0.430 nan 8.360 nan 0.000 0.458 313 V N 1.449 121.316 119.914 -0.079 0.000 2.295 313 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 313 V C 2.555 178.648 176.094 -0.002 0.000 1.049 313 V CA 2.073 64.346 62.300 -0.045 0.000 1.024 313 V CB -0.632 31.186 31.823 -0.009 0.000 0.648 313 V HN 0.378 nan 8.190 nan 0.000 0.447 314 S N 0.179 115.888 115.700 0.014 0.000 2.402 314 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 314 S C 1.750 176.372 174.600 0.036 0.000 1.021 314 S CA 1.705 59.931 58.200 0.045 0.000 0.974 314 S CB -0.555 62.678 63.200 0.054 0.000 0.800 314 S HN 0.650 nan 8.310 nan 0.000 0.484 315 D N 1.366 121.772 120.400 0.010 0.000 2.117 315 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 315 D C 1.804 178.099 176.300 -0.010 0.000 0.987 315 D CA 1.238 55.241 54.000 0.006 0.000 0.829 315 D CB -0.332 40.463 40.800 -0.008 0.000 0.961 315 D HN 0.296 nan 8.370 nan 0.000 0.460 316 V N 0.625 120.522 119.914 -0.029 0.000 2.358 316 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 316 V C 2.571 178.610 176.094 -0.092 0.000 1.047 316 V CA 1.696 63.966 62.300 -0.049 0.000 1.035 316 V CB -0.873 30.924 31.823 -0.043 0.000 0.658 316 V HN 0.343 nan 8.190 nan 0.000 0.452 317 A N 0.377 123.138 122.820 -0.099 0.000 1.902 317 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 317 A C 2.034 179.420 177.584 -0.329 0.000 1.181 317 A CA 1.900 53.785 52.037 -0.253 0.000 0.623 317 A CB -0.624 18.307 19.000 -0.115 0.000 0.818 317 A HN 0.595 nan 8.150 nan 0.000 0.443 318 N N 0.262 118.962 118.700 0.000 0.000 2.396 318 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 318 N C 1.769 177.330 175.510 0.085 0.000 1.028 318 N CA 1.115 54.269 53.050 0.174 0.000 0.893 318 N CB -0.296 38.309 38.487 0.196 0.000 0.967 318 N HN 0.503 nan 8.380 nan 0.000 0.440 319 A N 0.681 123.498 122.820 -0.005 0.000 1.930 319 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 319 A C 2.458 180.030 177.584 -0.020 0.000 1.175 319 A CA 0.946 52.980 52.037 -0.005 0.000 0.627 319 A CB -0.493 18.490 19.000 -0.029 0.000 0.815 319 A HN 0.083 nan 8.150 nan 0.000 0.443 320 V N -1.099 118.744 119.914 -0.119 0.000 2.379 320 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 320 V C 2.272 178.338 176.094 -0.047 0.000 1.044 320 V CA 1.708 63.912 62.300 -0.160 0.000 1.036 320 V CB -0.996 30.636 31.823 -0.318 0.000 0.664 320 V HN 0.522 nan 8.190 nan 0.000 0.453 321 F N 1.049 121.044 119.950 0.075 0.000 2.216 321 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 321 F C 2.205 178.105 175.800 0.167 0.000 1.085 321 F CA 1.146 59.218 58.000 0.120 0.000 1.326 321 F CB -1.274 37.779 39.000 0.088 0.000 1.027 321 F HN 0.256 nan 8.300 nan 0.000 0.497 322 N N -0.863 118.009 118.700 0.287 0.000 2.223 322 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 322 N C 1.482 177.158 175.510 0.277 0.000 1.016 322 N CA 0.927 54.105 53.050 0.213 0.000 0.863 322 N CB -0.170 38.392 38.487 0.125 0.000 0.983 322 N HN 0.383 nan 8.380 nan 0.000 0.429 323 G N -0.284 108.670 108.800 0.257 0.000 2.173 323 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.142 323 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.142 323 G C -0.002 174.941 174.900 0.072 0.000 1.019 323 G CA -0.131 45.113 45.100 0.240 0.000 0.699 323 G HN 0.469 nan 8.290 nan 0.000 0.495 324 A N 0.136 122.977 122.820 0.036 0.000 2.540 324 A HA 0.503 4.823 4.320 -0.000 0.000 0.239 324 A C 1.063 178.626 177.584 -0.036 0.000 1.061 324 A CA 1.354 53.387 52.037 -0.006 0.000 0.758 324 A CB 0.177 19.165 19.000 -0.020 0.000 0.991 324 A HN 0.298 nan 8.150 nan 0.000 0.502 325 D N 0.175 120.553 120.400 -0.036 0.000 2.120 325 D HA 0.041 4.681 4.640 -0.000 0.000 0.202 325 D C 0.199 176.474 176.300 -0.042 0.000 0.972 325 D CA 1.487 55.462 54.000 -0.041 0.000 0.837 325 D CB 0.071 40.854 40.800 -0.029 0.000 0.989 325 D HN 0.615 nan 8.370 nan 0.000 0.469 326 C N -0.151 119.124 119.300 -0.041 0.000 2.779 326 C HA 0.764 5.224 4.460 -0.000 0.000 0.314 326 C C -0.425 174.540 174.990 -0.043 0.000 1.231 326 C CA -1.173 57.824 59.018 -0.036 0.000 1.652 326 C CB 1.618 29.343 27.740 -0.024 0.000 2.198 326 C HN 0.113 nan 8.230 nan 0.000 0.483 327 V N 0.041 119.935 119.914 -0.033 0.000 2.735 327 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 327 V C -0.679 175.407 176.094 -0.013 0.000 1.061 327 V CA -0.569 61.713 62.300 -0.031 0.000 0.913 327 V CB 1.616 33.418 31.823 -0.034 0.000 1.005 327 V HN 1.004 nan 8.190 nan 0.000 0.428 328 M N 4.036 123.629 119.600 -0.011 0.000 2.602 328 M HA 0.722 5.202 4.480 -0.000 0.000 0.312 328 M C -1.969 174.343 176.300 0.021 0.000 1.181 328 M CA -0.850 54.458 55.300 0.014 0.000 0.910 328 M CB 2.290 34.896 32.600 0.010 0.000 1.723 328 M HN 0.744 nan 8.290 nan 0.000 0.459 329 L N 2.016 123.264 121.223 0.042 0.000 2.362 329 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 329 L C -0.165 176.743 176.870 0.064 0.000 0.998 329 L CA -0.291 54.575 54.840 0.044 0.000 0.820 329 L CB 2.222 44.307 42.059 0.043 0.000 1.270 329 L HN 0.808 nan 8.230 nan 0.000 0.415 330 S N 1.234 116.971 115.700 0.062 0.000 2.910 330 S HA 0.136 4.606 4.470 -0.000 0.000 0.167 330 S C 1.572 176.220 174.600 0.081 0.000 0.681 330 S CA 0.476 58.723 58.200 0.079 0.000 0.828 330 S CB -0.119 63.126 63.200 0.076 0.000 0.739 330 S HN 0.865 nan 8.310 nan 0.000 0.611 331 G N 1.161 110.007 108.800 0.077 0.000 2.471 331 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 331 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 331 G C 1.024 175.969 174.900 0.074 0.000 1.125 331 G CA 0.784 45.932 45.100 0.079 0.000 0.775 331 G HN 0.443 nan 8.290 nan 0.000 0.548 332 E N 0.322 120.561 120.200 0.065 0.000 2.118 332 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 332 E C 2.787 179.427 176.600 0.066 0.000 0.992 332 E CA 1.788 58.224 56.400 0.060 0.000 0.804 332 E CB -0.278 29.445 29.700 0.039 0.000 0.741 332 E HN 0.593 nan 8.360 nan 0.000 0.458 333 T N -2.927 111.666 114.554 0.066 0.000 3.023 333 T HA 0.355 4.705 4.350 -0.000 0.000 0.249 333 T C 1.993 176.735 174.700 0.069 0.000 1.050 333 T CA 0.311 62.450 62.100 0.066 0.000 1.088 333 T CB 0.040 68.947 68.868 0.065 0.000 0.946 333 T HN 0.122 nan 8.240 nan 0.000 0.480 334 A N 3.235 126.102 122.820 0.079 0.000 1.873 334 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 334 A C 2.107 179.735 177.584 0.073 0.000 1.186 334 A CA 1.546 53.637 52.037 0.089 0.000 0.616 334 A CB -0.347 18.716 19.000 0.105 0.000 0.823 334 A HN 0.737 nan 8.150 nan 0.000 0.442 335 K N -1.388 119.049 120.400 0.061 0.000 2.533 335 K HA 0.352 4.672 4.320 -0.000 0.000 0.202 335 K C 0.637 177.261 176.600 0.039 0.000 1.096 335 K CA 0.197 56.510 56.287 0.043 0.000 1.056 335 K CB 0.060 32.582 32.500 0.037 0.000 0.890 335 K HN 0.249 nan 8.250 nan 0.000 0.552 336 G N 1.355 110.182 108.800 0.046 0.000 2.634 336 G HA2 0.024 3.984 3.960 -0.000 0.000 0.255 336 G HA3 0.024 3.984 3.960 -0.000 0.000 0.255 336 G C -0.070 174.818 174.900 -0.020 0.000 1.205 336 G CA -0.544 44.583 45.100 0.045 0.000 0.884 336 G HN 0.226 nan 8.290 nan 0.000 0.549 337 K N -0.996 119.354 120.400 -0.083 0.000 2.356 337 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 337 K C -0.381 175.842 176.600 -0.629 0.000 1.037 337 K CA 0.312 56.385 56.287 -0.356 0.000 1.014 337 K CB 0.150 32.378 32.500 -0.454 0.000 0.815 337 K HN 0.509 nan 8.250 nan 0.000 0.507 338 Y N -0.404 119.913 120.300 0.027 0.000 2.470 338 Y HA 0.281 4.831 4.550 -0.000 0.000 0.352 338 Y C -2.281 173.633 175.900 0.024 0.000 0.967 338 Y CA -2.349 55.765 58.100 0.023 0.000 1.121 338 Y CB 1.198 39.666 38.460 0.014 0.000 1.149 338 Y HN 0.058 nan 8.280 nan 0.000 0.641 339 P HA -0.193 nan 4.420 nan 0.000 0.215 339 P C 1.200 178.553 177.300 0.089 0.000 1.163 339 P CA 1.778 64.927 63.100 0.082 0.000 0.894 339 P CB 0.466 32.197 31.700 0.051 0.000 0.791 340 N N -0.702 118.052 118.700 0.090 0.000 2.188 340 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 340 N C 1.594 177.158 175.510 0.090 0.000 1.018 340 N CA 1.170 54.267 53.050 0.078 0.000 0.858 340 N CB -0.636 37.892 38.487 0.067 0.000 0.989 340 N HN 0.211 nan 8.380 nan 0.000 0.426 341 E N 0.424 120.699 120.200 0.124 0.000 2.150 341 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 341 E C 2.101 178.777 176.600 0.127 0.000 0.985 341 E CA 0.402 56.873 56.400 0.118 0.000 0.814 341 E CB -0.211 29.558 29.700 0.116 0.000 0.752 341 E HN 0.114 nan 8.360 nan 0.000 0.466 342 V N 0.098 120.081 119.914 0.115 0.000 2.307 342 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 342 V C 2.220 178.369 176.094 0.091 0.000 1.045 342 V CA 1.320 63.671 62.300 0.085 0.000 1.024 342 V CB -0.606 31.252 31.823 0.058 0.000 0.651 342 V HN 0.123 nan 8.190 nan 0.000 0.449 343 V N -0.118 119.843 119.914 0.077 0.000 2.343 343 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 343 V C 2.513 178.645 176.094 0.062 0.000 1.051 343 V CA 2.103 64.440 62.300 0.061 0.000 1.036 343 V CB -0.873 30.980 31.823 0.050 0.000 0.654 343 V HN 0.559 nan 8.190 nan 0.000 0.451 344 Q N -1.305 118.534 119.800 0.065 0.000 2.084 344 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 344 Q C 2.255 178.283 176.000 0.047 0.000 0.978 344 Q CA 2.181 58.007 55.803 0.039 0.000 0.844 344 Q CB -0.302 28.451 28.738 0.026 0.000 0.898 344 Q HN 0.709 nan 8.270 nan 0.000 0.426 345 Y N 0.680 120.968 120.300 -0.020 0.000 2.200 345 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 345 Y C 2.224 178.104 175.900 -0.034 0.000 1.137 345 Y CA 1.423 59.504 58.100 -0.031 0.000 1.163 345 Y CB -0.162 38.274 38.460 -0.041 0.000 0.988 345 Y HN 0.080 nan 8.280 nan 0.000 0.518 346 M N -0.676 119.043 119.600 0.199 0.000 2.117 346 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 346 M C 2.245 178.573 176.300 0.047 0.000 1.065 346 M CA 2.106 57.466 55.300 0.099 0.000 1.114 346 M CB -0.229 32.399 32.600 0.046 0.000 1.361 346 M HN 0.254 nan 8.290 nan 0.000 0.408 347 A N 0.254 123.089 122.820 0.026 0.000 1.933 347 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 347 A C 2.190 179.756 177.584 -0.029 0.000 1.175 347 A CA 1.895 53.924 52.037 -0.014 0.000 0.628 347 A CB -0.791 18.200 19.000 -0.015 0.000 0.814 347 A HN 0.623 nan 8.150 nan 0.000 0.444 348 R N -0.336 120.147 120.500 -0.029 0.000 2.096 348 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 348 R C 1.880 178.156 176.300 -0.039 0.000 1.127 348 R CA 1.637 57.697 56.100 -0.067 0.000 0.968 348 R CB -0.351 29.849 30.300 -0.166 0.000 0.861 348 R HN 0.591 nan 8.270 nan 0.000 0.440 349 I N -0.249 120.330 120.570 0.015 0.000 2.315 349 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 349 I C 2.315 178.397 176.117 -0.057 0.000 1.117 349 I CA 0.768 62.078 61.300 0.016 0.000 1.404 349 I CB -0.236 37.804 38.000 0.067 0.000 1.071 349 I HN 0.296 nan 8.210 nan 0.000 0.419 350 C N 0.413 119.673 119.300 -0.067 0.000 2.440 350 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 350 C C 2.730 177.657 174.990 -0.104 0.000 1.295 350 C CA 0.413 59.365 59.018 -0.110 0.000 1.738 350 C CB -0.866 26.816 27.740 -0.097 0.000 1.987 350 C HN 0.492 nan 8.230 nan 0.000 0.492 351 L N 0.910 122.087 121.223 -0.076 0.000 2.056 351 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 351 L C 2.735 179.588 176.870 -0.029 0.000 1.078 351 L CA 1.933 56.737 54.840 -0.059 0.000 0.749 351 L CB -0.500 41.530 42.059 -0.048 0.000 0.901 351 L HN 0.309 nan 8.230 nan 0.000 0.433 352 E N 0.224 120.407 120.200 -0.027 0.000 2.072 352 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 352 E C 1.976 178.591 176.600 0.024 0.000 0.985 352 E CA 1.534 57.936 56.400 0.003 0.000 0.801 352 E CB -0.100 29.602 29.700 0.002 0.000 0.750 352 E HN 0.448 nan 8.360 nan 0.000 0.452 353 A N 0.622 123.403 122.820 -0.065 0.000 1.902 353 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 353 A C 2.258 179.838 177.584 -0.007 0.000 1.181 353 A CA 1.863 53.784 52.037 -0.194 0.000 0.623 353 A CB -0.790 17.845 19.000 -0.608 0.000 0.818 353 A HN 0.459 nan 8.150 nan 0.000 0.443 354 Q N 0.495 120.279 119.800 -0.026 0.000 2.096 354 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 354 Q C 2.198 178.275 176.000 0.128 0.000 0.982 354 Q CA 2.548 58.377 55.803 0.044 0.000 0.850 354 Q CB -0.279 28.457 28.738 -0.003 0.000 0.901 354 Q HN 0.780 nan 8.270 nan 0.000 0.422 355 S N -0.385 115.385 115.700 0.116 0.000 2.402 355 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 355 S C 1.828 176.545 174.600 0.196 0.000 1.030 355 S CA 1.113 59.394 58.200 0.135 0.000 1.003 355 S CB -0.323 62.934 63.200 0.095 0.000 0.813 355 S HN 0.488 nan 8.310 nan 0.000 0.477 356 A N 0.323 123.294 122.820 0.253 0.000 2.195 356 A HA 0.506 4.826 4.320 -0.000 0.000 0.210 356 A C 0.888 178.702 177.584 0.384 0.000 1.165 356 A CA -0.331 51.888 52.037 0.304 0.000 0.806 356 A CB -0.226 18.950 19.000 0.293 0.000 0.847 356 A HN 0.547 nan 8.150 nan 0.000 0.482 357 L N 1.432 122.885 121.223 0.384 0.000 2.462 357 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 357 L C -0.216 176.749 176.870 0.157 0.000 1.166 357 L CA -0.378 54.661 54.840 0.331 0.000 0.880 357 L CB 0.408 42.646 42.059 0.298 0.000 1.142 357 L HN 0.246 nan 8.230 nan 0.000 0.473 358 N N 3.846 122.568 118.700 0.038 0.000 2.602 358 N HA 0.056 4.796 4.740 -0.000 0.000 0.238 358 N C 0.648 176.250 175.510 0.153 0.000 1.084 358 N CA -0.027 52.898 53.050 -0.208 0.000 0.952 358 N CB 0.602 38.838 38.487 -0.418 0.000 1.244 358 N HN 0.556 nan 8.380 nan 0.000 0.512 359 E N 1.395 121.719 120.200 0.207 0.000 2.338 359 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 359 E C 0.444 177.291 176.600 0.411 0.000 1.007 359 E CA 0.541 57.133 56.400 0.321 0.000 0.849 359 E CB 0.030 29.866 29.700 0.225 0.000 0.774 359 E HN 0.657 nan 8.360 nan 0.000 0.506 360 Y N 0.814 121.227 120.300 0.188 0.000 2.293 360 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 360 Y C 2.018 177.970 175.900 0.087 0.000 1.137 360 Y CA 0.852 58.963 58.100 0.018 0.000 1.202 360 Y CB 0.053 38.461 38.460 -0.087 0.000 0.990 360 Y HN -0.170 nan 8.280 nan 0.000 0.537 361 V N -0.400 119.633 119.914 0.200 0.000 2.295 361 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 361 V C 2.065 178.146 176.094 -0.021 0.000 1.049 361 V CA 2.094 64.425 62.300 0.053 0.000 1.024 361 V CB -0.914 30.920 31.823 0.017 0.000 0.648 361 V HN 0.321 nan 8.190 nan 0.000 0.447 362 F N -0.574 119.384 119.950 0.013 0.000 2.069 362 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 362 F C 2.204 177.996 175.800 -0.014 0.000 1.113 362 F CA 2.343 60.350 58.000 0.011 0.000 1.214 362 F CB -0.826 38.213 39.000 0.066 0.000 0.978 362 F HN 0.167 nan 8.300 nan 0.000 0.474 363 F N 1.204 121.207 119.950 0.088 0.000 2.065 363 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 363 F C 2.426 178.134 175.800 -0.153 0.000 1.112 363 F CA 2.198 60.183 58.000 -0.025 0.000 1.212 363 F CB -1.047 37.833 39.000 -0.199 0.000 0.975 363 F HN 0.024 nan 8.300 nan 0.000 0.476 364 N N -0.446 117.919 118.700 -0.558 0.000 2.120 364 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 364 N C 1.926 177.220 175.510 -0.360 0.000 1.024 364 N CA 1.621 54.317 53.050 -0.591 0.000 0.852 364 N CB -0.146 38.063 38.487 -0.463 0.000 1.003 364 N HN 0.340 nan 8.380 nan 0.000 0.424 365 S N 1.034 116.586 115.700 -0.248 0.000 2.356 365 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 365 S C 2.076 176.568 174.600 -0.179 0.000 1.032 365 S CA 0.741 58.825 58.200 -0.193 0.000 1.005 365 S CB -0.182 62.901 63.200 -0.196 0.000 0.867 365 S HN 0.314 nan 8.310 nan 0.000 0.449 366 I N 1.309 121.771 120.570 -0.180 0.000 2.264 366 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 366 I C 2.535 178.561 176.117 -0.151 0.000 1.111 366 I CA 1.150 62.343 61.300 -0.178 0.000 1.382 366 I CB -0.240 37.614 38.000 -0.242 0.000 1.060 366 I HN 0.219 nan 8.210 nan 0.000 0.418 367 K N 1.035 121.309 120.400 -0.210 0.000 2.097 367 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 367 K C 2.035 178.563 176.600 -0.121 0.000 1.049 367 K CA 1.354 57.538 56.287 -0.171 0.000 0.933 367 K CB 0.031 32.255 32.500 -0.460 0.000 0.717 367 K HN 0.294 nan 8.250 nan 0.000 0.442 368 K N 0.386 120.702 120.400 -0.140 0.000 2.217 368 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 368 K C 1.896 178.464 176.600 -0.052 0.000 1.051 368 K CA 0.678 56.911 56.287 -0.090 0.000 0.952 368 K CB 0.089 32.531 32.500 -0.096 0.000 0.736 368 K HN 0.100 nan 8.250 nan 0.000 0.453 369 L N 0.864 122.053 121.223 -0.057 0.000 2.313 369 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 369 L C 0.612 177.484 176.870 0.004 0.000 1.119 369 L CA 0.237 55.056 54.840 -0.035 0.000 0.809 369 L CB -0.122 41.903 42.059 -0.057 0.000 0.933 369 L HN 0.147 nan 8.230 nan 0.000 0.449 370 Q N 0.479 120.286 119.800 0.012 0.000 2.300 370 Q HA -0.013 4.327 4.340 -0.000 0.000 0.280 370 Q C -0.428 175.627 176.000 0.092 0.000 1.033 370 Q CA 0.469 56.306 55.803 0.056 0.000 0.903 370 Q CB 0.373 29.154 28.738 0.072 0.000 1.195 370 Q HN 0.112 nan 8.270 nan 0.000 0.386 371 H N 2.334 121.402 119.070 -0.004 0.000 2.620 371 H HA 0.345 4.901 4.556 -0.000 0.000 0.313 371 H C -0.510 174.817 175.328 -0.002 0.000 1.075 371 H CA -0.205 55.839 56.048 -0.006 0.000 1.397 371 H CB 0.249 30.007 29.762 -0.006 0.000 1.446 371 H HN 0.485 nan 8.280 nan 0.000 0.493 372 I N 7.758 128.063 120.570 -0.440 0.000 2.359 372 I HA 0.240 4.410 4.170 -0.000 0.000 0.294 372 I C -1.670 174.137 176.117 -0.517 0.000 0.987 372 I CA -2.048 59.041 61.300 -0.352 0.000 1.225 372 I CB 1.626 39.521 38.000 -0.175 0.000 1.366 372 I HN 0.602 nan 8.210 nan 0.000 0.466 373 P HA 0.150 nan 4.420 nan 0.000 0.271 373 P C -0.841 176.381 177.300 -0.130 0.000 1.216 373 P CA -0.258 62.742 63.100 -0.166 0.000 0.771 373 P CB 0.886 32.526 31.700 -0.101 0.000 0.864 374 M N 0.786 120.343 119.600 -0.072 0.000 2.573 374 M HA 0.472 4.952 4.480 -0.000 0.000 0.309 374 M C 0.206 176.501 176.300 -0.008 0.000 1.202 374 M CA -0.767 54.521 55.300 -0.020 0.000 0.975 374 M CB 1.411 34.015 32.600 0.006 0.000 1.600 374 M HN 0.339 nan 8.290 nan 0.000 0.479 375 S N 1.063 116.771 115.700 0.012 0.000 2.600 375 S HA 0.423 4.893 4.470 -0.000 0.000 0.265 375 S C 1.138 175.739 174.600 0.002 0.000 1.325 375 S CA -0.211 57.993 58.200 0.008 0.000 1.002 375 S CB 0.901 64.112 63.200 0.018 0.000 0.921 375 S HN 0.886 nan 8.310 nan 0.000 0.554 376 A N 1.553 124.368 122.820 -0.008 0.000 1.873 376 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 376 A C 1.874 179.448 177.584 -0.017 0.000 1.193 376 A CA 1.955 53.981 52.037 -0.019 0.000 0.629 376 A CB -1.288 17.695 19.000 -0.028 0.000 0.826 376 A HN 0.940 nan 8.150 nan 0.000 0.447 377 D N -0.740 119.657 120.400 -0.006 0.000 2.104 377 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 377 D C 1.873 178.191 176.300 0.031 0.000 0.994 377 D CA 1.743 55.746 54.000 0.006 0.000 0.830 377 D CB -0.389 40.423 40.800 0.020 0.000 0.959 377 D HN 0.571 nan 8.370 nan 0.000 0.452 378 E N 1.149 121.380 120.200 0.052 0.000 2.058 378 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 378 E C 1.997 178.622 176.600 0.041 0.000 0.997 378 E CA 1.510 57.971 56.400 0.101 0.000 0.801 378 E CB -0.342 29.418 29.700 0.100 0.000 0.746 378 E HN 0.204 nan 8.360 nan 0.000 0.450 379 A N -0.211 122.610 122.820 0.001 0.000 1.930 379 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 379 A C 2.470 180.012 177.584 -0.069 0.000 1.175 379 A CA 1.528 53.542 52.037 -0.039 0.000 0.627 379 A CB -0.592 18.389 19.000 -0.031 0.000 0.815 379 A HN 0.200 nan 8.150 nan 0.000 0.443 380 V N -0.980 118.901 119.914 -0.055 0.000 2.358 380 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 380 V C 2.574 178.619 176.094 -0.081 0.000 1.047 380 V CA 1.971 64.233 62.300 -0.063 0.000 1.035 380 V CB -0.947 30.843 31.823 -0.054 0.000 0.658 380 V HN 0.706 nan 8.190 nan 0.000 0.452 381 C N 0.563 119.816 119.300 -0.079 0.000 2.435 381 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 381 C C 3.185 177.979 174.990 -0.325 0.000 1.321 381 C CA 1.179 60.142 59.018 -0.093 0.000 1.752 381 C CB -1.017 26.761 27.740 0.063 0.000 1.959 381 C HN 0.764 nan 8.230 nan 0.000 0.500 382 S N 0.489 115.852 115.700 -0.562 0.000 2.377 382 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 382 S C 1.764 176.246 174.600 -0.197 0.000 1.030 382 S CA 1.617 59.367 58.200 -0.751 0.000 0.970 382 S CB -0.585 62.202 63.200 -0.689 0.000 0.830 382 S HN 0.532 nan 8.310 nan 0.000 0.473 383 S N 2.335 117.955 115.700 -0.134 0.000 2.382 383 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 383 S C 2.312 176.875 174.600 -0.061 0.000 1.027 383 S CA 1.005 59.172 58.200 -0.054 0.000 0.991 383 S CB -0.791 62.378 63.200 -0.052 0.000 0.823 383 S HN 0.769 nan 8.310 nan 0.000 0.469 384 A N 1.019 123.788 122.820 -0.084 0.000 1.902 384 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 384 A C 2.277 179.804 177.584 -0.094 0.000 1.181 384 A CA 1.525 53.517 52.037 -0.076 0.000 0.623 384 A CB -0.783 18.181 19.000 -0.061 0.000 0.818 384 A HN 0.362 nan 8.150 nan 0.000 0.443 385 V N 0.901 120.749 119.914 -0.110 0.000 2.667 385 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 385 V C 2.324 178.272 176.094 -0.244 0.000 1.065 385 V CA 1.789 63.992 62.300 -0.161 0.000 1.083 385 V CB -1.002 30.769 31.823 -0.087 0.000 0.692 385 V HN 0.741 nan 8.190 nan 0.000 0.468 386 N N 0.306 118.915 118.700 -0.151 0.000 2.142 386 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 386 N C 1.948 177.457 175.510 -0.001 0.000 1.023 386 N CA 1.647 54.672 53.050 -0.042 0.000 0.852 386 N CB 0.073 38.645 38.487 0.142 0.000 0.998 386 N HN 0.420 nan 8.380 nan 0.000 0.424 387 S N 0.270 115.946 115.700 -0.040 0.000 2.382 387 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 387 S C 2.094 176.643 174.600 -0.084 0.000 1.027 387 S CA 0.704 58.868 58.200 -0.059 0.000 0.991 387 S CB -0.201 62.949 63.200 -0.084 0.000 0.823 387 S HN 0.181 nan 8.310 nan 0.000 0.469 388 V N 0.468 120.304 119.914 -0.130 0.000 2.287 388 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 388 V C 1.916 177.879 176.094 -0.218 0.000 1.053 388 V CA 1.731 63.908 62.300 -0.205 0.000 1.027 388 V CB -0.791 30.846 31.823 -0.311 0.000 0.646 388 V HN 0.483 nan 8.190 nan 0.000 0.447 389 Y N 0.592 120.817 120.300 -0.125 0.000 2.242 389 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 389 Y C 2.558 178.453 175.900 -0.009 0.000 1.137 389 Y CA 1.660 59.730 58.100 -0.049 0.000 1.181 389 Y CB -0.297 38.153 38.460 -0.015 0.000 0.989 389 Y HN 0.342 nan 8.280 nan 0.000 0.527 390 E N -0.745 119.529 120.200 0.123 0.000 2.031 390 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 390 E C 2.041 178.663 176.600 0.037 0.000 0.994 390 E CA 1.945 58.389 56.400 0.074 0.000 0.800 390 E CB -0.307 29.417 29.700 0.039 0.000 0.752 390 E HN 0.496 nan 8.360 nan 0.000 0.447 391 T N -1.630 112.920 114.554 -0.006 0.000 3.129 391 T HA 0.102 4.452 4.350 -0.000 0.000 0.251 391 T C 0.570 175.328 174.700 0.098 0.000 1.117 391 T CA -0.055 62.054 62.100 0.015 0.000 1.034 391 T CB -0.040 68.730 68.868 -0.164 0.000 0.968 391 T HN 0.047 nan 8.240 nan 0.000 0.526 392 K N 0.883 121.303 120.400 0.033 0.000 3.096 392 K HA -0.130 4.190 4.320 -0.000 0.000 0.266 392 K C 0.383 176.995 176.600 0.020 0.000 1.043 392 K CA 0.072 56.365 56.287 0.010 0.000 0.758 392 K CB -2.214 30.309 32.500 0.038 0.000 1.260 392 K HN 0.745 nan 8.250 nan 0.000 0.481 393 A N 1.026 123.850 122.820 0.006 0.000 2.507 393 A HA 0.025 4.345 4.320 -0.000 0.000 0.235 393 A C 0.922 178.483 177.584 -0.038 0.000 1.070 393 A CA 0.411 52.468 52.037 0.035 0.000 0.768 393 A CB 0.246 19.240 19.000 -0.009 0.000 1.011 393 A HN 0.390 nan 8.150 nan 0.000 0.502 394 K N 0.193 120.584 120.400 -0.015 0.000 2.397 394 K HA 0.454 4.774 4.320 -0.000 0.000 0.202 394 K C -0.101 176.446 176.600 -0.088 0.000 1.022 394 K CA 0.779 57.034 56.287 -0.054 0.000 1.141 394 K CB 0.316 32.808 32.500 -0.015 0.000 0.857 394 K HN 0.846 nan 8.250 nan 0.000 0.514 395 A N 0.732 123.504 122.820 -0.081 0.000 2.569 395 A HA 0.575 4.895 4.320 -0.000 0.000 0.292 395 A C -1.679 175.867 177.584 -0.062 0.000 1.032 395 A CA -0.815 51.166 52.037 -0.093 0.000 0.669 395 A CB 1.038 20.042 19.000 0.006 0.000 1.290 395 A HN 0.049 nan 8.150 nan 0.000 0.422 396 M N 1.146 120.708 119.600 -0.063 0.000 2.464 396 M HA 0.549 5.029 4.480 -0.000 0.000 0.308 396 M C -1.354 174.945 176.300 -0.003 0.000 1.127 396 M CA -0.838 54.439 55.300 -0.039 0.000 0.913 396 M CB 2.264 34.830 32.600 -0.057 0.000 1.689 396 M HN 0.433 nan 8.290 nan 0.000 0.445 397 V N 3.566 123.484 119.914 0.006 0.000 2.407 397 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 397 V C -0.648 175.451 176.094 0.007 0.000 1.018 397 V CA -0.697 61.612 62.300 0.016 0.000 0.842 397 V CB 1.928 33.764 31.823 0.022 0.000 0.996 397 V HN 0.624 nan 8.190 nan 0.000 0.426 398 V N 6.324 126.243 119.914 0.008 0.000 2.384 398 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 398 V C -0.056 176.038 176.094 0.001 0.000 1.020 398 V CA -0.578 61.731 62.300 0.015 0.000 0.850 398 V CB 1.763 33.602 31.823 0.025 0.000 0.987 398 V HN 0.607 nan 8.190 nan 0.000 0.436 399 L N 4.214 125.433 121.223 -0.007 0.000 2.268 399 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 399 L C 0.276 177.140 176.870 -0.010 0.000 1.064 399 L CA 0.366 55.174 54.840 -0.054 0.000 0.824 399 L CB 1.158 43.126 42.059 -0.150 0.000 1.202 399 L HN 0.714 nan 8.230 nan 0.000 0.433 400 S N 2.749 118.449 115.700 0.000 0.000 2.672 400 S HA 0.321 4.791 4.470 -0.000 0.000 0.291 400 S C 0.493 175.107 174.600 0.024 0.000 1.145 400 S CA -0.696 57.520 58.200 0.026 0.000 1.013 400 S CB 1.245 64.467 63.200 0.036 0.000 1.017 400 S HN 0.696 nan 8.310 nan 0.000 0.487 401 N N 1.846 120.561 118.700 0.024 0.000 2.207 401 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 401 N C 1.612 177.144 175.510 0.037 0.000 1.020 401 N CA 1.452 54.522 53.050 0.032 0.000 0.858 401 N CB 0.108 38.608 38.487 0.021 0.000 0.991 401 N HN 0.768 nan 8.380 nan 0.000 0.427 402 T N -3.514 111.059 114.554 0.031 0.000 3.044 402 T HA 0.306 4.657 4.350 -0.000 0.000 0.250 402 T C 1.432 176.148 174.700 0.025 0.000 1.081 402 T CA 0.578 62.693 62.100 0.025 0.000 1.040 402 T CB 0.728 69.609 68.868 0.022 0.000 0.962 402 T HN 0.265 nan 8.240 nan 0.000 0.506 403 G N 1.574 110.392 108.800 0.030 0.000 2.175 403 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 403 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 403 G C 0.906 175.825 174.900 0.032 0.000 0.982 403 G CA 0.452 45.570 45.100 0.030 0.000 0.641 403 G HN 0.564 nan 8.290 nan 0.000 0.527 404 R N 0.711 121.231 120.500 0.034 0.000 2.080 404 R HA -0.031 4.309 4.340 -0.000 0.000 0.236 404 R C 2.772 179.100 176.300 0.046 0.000 1.137 404 R CA 2.280 58.402 56.100 0.036 0.000 0.943 404 R CB -0.382 29.938 30.300 0.034 0.000 0.846 404 R HN 0.413 nan 8.270 nan 0.000 0.431 405 S N 0.227 115.958 115.700 0.051 0.000 2.368 405 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 405 S C 1.961 176.599 174.600 0.062 0.000 1.030 405 S CA 1.123 59.359 58.200 0.060 0.000 0.999 405 S CB -0.208 63.031 63.200 0.065 0.000 0.844 405 S HN 0.543 nan 8.310 nan 0.000 0.459 406 A N 1.579 124.430 122.820 0.051 0.000 1.908 406 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 406 A C 2.115 179.731 177.584 0.053 0.000 1.181 406 A CA 1.699 53.765 52.037 0.047 0.000 0.627 406 A CB -0.492 18.530 19.000 0.036 0.000 0.818 406 A HN 0.391 nan 8.150 nan 0.000 0.445 407 R N -1.381 119.147 120.500 0.048 0.000 2.115 407 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 407 R C 1.991 178.325 176.300 0.057 0.000 1.111 407 R CA 1.173 57.299 56.100 0.044 0.000 0.976 407 R CB -0.290 30.029 30.300 0.033 0.000 0.870 407 R HN 0.469 nan 8.270 nan 0.000 0.445 408 L N -0.108 121.161 121.223 0.077 0.000 2.072 408 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 408 L C 1.851 178.842 176.870 0.202 0.000 1.079 408 L CA 1.472 56.381 54.840 0.116 0.000 0.752 408 L CB -0.293 41.840 42.059 0.123 0.000 0.906 408 L HN -0.051 nan 8.230 nan 0.000 0.436 409 V N 0.135 120.152 119.914 0.172 0.000 2.295 409 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 409 V C 2.790 179.003 176.094 0.199 0.000 1.049 409 V CA 1.585 64.004 62.300 0.199 0.000 1.024 409 V CB -1.347 30.538 31.823 0.103 0.000 0.648 409 V HN 0.571 nan 8.190 nan 0.000 0.447 410 A N -0.283 122.607 122.820 0.117 0.000 2.024 410 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 410 A C 2.323 179.953 177.584 0.076 0.000 1.164 410 A CA 2.180 54.265 52.037 0.081 0.000 0.643 410 A CB -0.543 18.486 19.000 0.048 0.000 0.806 410 A HN 0.568 nan 8.150 nan 0.000 0.451 411 K N -1.493 118.946 120.400 0.065 0.000 2.097 411 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 411 K C 1.360 177.928 176.600 -0.053 0.000 1.049 411 K CA 1.630 57.895 56.287 -0.036 0.000 0.933 411 K CB -0.310 32.108 32.500 -0.137 0.000 0.717 411 K HN 0.550 nan 8.250 nan 0.000 0.442 412 Y N 1.023 121.417 120.300 0.157 0.000 2.583 412 Y HA 0.097 4.647 4.550 -0.000 0.000 0.293 412 Y C -0.058 176.035 175.900 0.322 0.000 1.157 412 Y CA 0.369 58.640 58.100 0.284 0.000 1.315 412 Y CB 0.230 38.906 38.460 0.360 0.000 1.021 412 Y HN -0.013 nan 8.280 nan 0.000 0.536 413 R N -0.963 119.701 120.500 0.274 0.000 2.994 413 R HA -0.151 4.189 4.340 -0.000 0.000 0.267 413 R C -3.042 173.397 176.300 0.231 0.000 0.914 413 R CA 0.059 56.271 56.100 0.186 0.000 0.668 413 R CB -2.008 28.378 30.300 0.143 0.000 1.524 413 R HN 0.241 nan 8.270 nan 0.000 0.478 414 P HA 0.051 nan 4.420 nan 0.000 0.274 414 P C 0.333 177.541 177.300 -0.154 0.000 1.231 414 P CA -0.421 62.607 63.100 -0.121 0.000 0.790 414 P CB 0.472 32.075 31.700 -0.162 0.000 0.951 415 N N 0.987 119.471 118.700 -0.359 0.000 2.484 415 N HA 0.086 4.826 4.740 -0.000 0.000 0.245 415 N C -0.610 174.778 175.510 -0.203 0.000 1.184 415 N CA -0.419 52.529 53.050 -0.171 0.000 0.884 415 N CB -1.129 37.306 38.487 -0.086 0.000 1.182 415 N HN 0.394 nan 8.380 nan 0.000 0.493 416 C N -3.603 115.549 119.300 -0.247 0.000 3.239 416 C HA 0.689 5.149 4.460 -0.000 0.000 0.317 416 C C -3.075 171.654 174.990 -0.435 0.000 1.310 416 C CA -1.927 56.892 59.018 -0.331 0.000 1.371 416 C CB 1.204 28.772 27.740 -0.287 0.000 1.714 416 C HN 0.050 nan 8.230 nan 0.000 0.473 417 P HA 0.358 nan 4.420 nan 0.000 0.267 417 P C -0.749 176.323 177.300 -0.380 0.000 1.200 417 P CA 0.361 62.920 63.100 -0.902 0.000 0.772 417 P CB 0.287 31.023 31.700 -1.608 0.000 0.855 418 I N 2.100 122.565 120.570 -0.174 0.000 2.378 418 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 418 I C -0.475 175.653 176.117 0.018 0.000 0.992 418 I CA -0.894 60.374 61.300 -0.053 0.000 1.154 418 I CB 1.793 39.788 38.000 -0.007 0.000 1.315 418 I HN -0.052 nan 8.210 nan 0.000 0.448 419 V N 5.804 125.742 119.914 0.039 0.000 2.357 419 V HA 0.231 4.351 4.120 -0.000 0.000 0.284 419 V C -0.279 175.817 176.094 0.004 0.000 1.018 419 V CA -0.593 61.742 62.300 0.058 0.000 0.841 419 V CB 1.590 33.504 31.823 0.152 0.000 0.991 419 V HN 0.870 nan 8.190 nan 0.000 0.437 420 C N 6.743 126.028 119.300 -0.025 0.000 2.319 420 C HA 0.761 5.221 4.460 -0.000 0.000 0.335 420 C C -0.008 174.959 174.990 -0.039 0.000 1.274 420 C CA -0.209 58.798 59.018 -0.019 0.000 1.806 420 C CB 0.417 28.157 27.740 0.000 0.000 2.329 420 C HN 0.694 nan 8.230 nan 0.000 0.524 421 V N 7.217 127.115 119.914 -0.026 0.000 2.357 421 V HA 0.504 4.624 4.120 -0.000 0.000 0.284 421 V C 0.350 176.449 176.094 0.008 0.000 1.018 421 V CA -0.014 62.274 62.300 -0.020 0.000 0.841 421 V CB 1.506 33.295 31.823 -0.056 0.000 0.991 421 V HN 1.035 nan 8.190 nan 0.000 0.437 422 T N 1.469 116.071 114.554 0.079 0.000 2.924 422 T HA 0.377 4.727 4.350 -0.000 0.000 0.291 422 T C 0.950 175.784 174.700 0.224 0.000 1.045 422 T CA -0.118 62.056 62.100 0.123 0.000 1.015 422 T CB 1.788 70.742 68.868 0.143 0.000 1.103 422 T HN 0.731 nan 8.240 nan 0.000 0.496 423 T N -1.365 113.312 114.554 0.205 0.000 3.086 423 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 423 T C 0.553 175.509 174.700 0.426 0.000 1.074 423 T CA -0.221 62.034 62.100 0.259 0.000 0.988 423 T CB 0.050 69.018 68.868 0.167 0.000 0.988 423 T HN 0.356 nan 8.240 nan 0.000 0.530 424 R N 0.473 121.166 120.500 0.321 0.000 2.437 424 R HA 0.488 4.828 4.340 -0.000 0.000 0.310 424 R C 0.066 176.391 176.300 0.041 0.000 0.955 424 R CA -0.815 55.390 56.100 0.175 0.000 0.851 424 R CB 1.553 31.899 30.300 0.077 0.000 1.161 424 R HN -0.009 nan 8.270 nan 0.000 0.446 425 L N 2.814 123.897 121.223 -0.233 0.000 2.217 425 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 425 L C 2.209 178.959 176.870 -0.200 0.000 1.107 425 L CA 1.771 56.349 54.840 -0.436 0.000 0.783 425 L CB -0.406 41.243 42.059 -0.683 0.000 0.919 425 L HN 0.653 nan 8.230 nan 0.000 0.442 426 Q N -1.751 117.974 119.800 -0.124 0.000 2.230 426 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 426 Q C 1.719 177.691 176.000 -0.046 0.000 0.963 426 Q CA 1.641 57.395 55.803 -0.081 0.000 0.866 426 Q CB 0.142 28.841 28.738 -0.064 0.000 0.931 426 Q HN 0.403 nan 8.270 nan 0.000 0.452 427 T N -0.493 114.047 114.554 -0.024 0.000 2.857 427 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 427 T C 1.794 176.493 174.700 -0.002 0.000 1.048 427 T CA 1.107 63.207 62.100 0.001 0.000 1.139 427 T CB -0.318 68.566 68.868 0.026 0.000 0.874 427 T HN 0.423 nan 8.240 nan 0.000 0.455 428 C N 1.344 120.636 119.300 -0.013 0.000 2.429 428 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 428 C C 2.867 177.845 174.990 -0.020 0.000 1.262 428 C CA 0.495 59.504 59.018 -0.014 0.000 1.733 428 C CB -0.922 26.798 27.740 -0.033 0.000 2.010 428 C HN 0.536 nan 8.230 nan 0.000 0.483 429 R N 0.207 120.684 120.500 -0.038 0.000 2.073 429 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 429 R C 2.330 178.622 176.300 -0.013 0.000 1.120 429 R CA 1.127 57.208 56.100 -0.032 0.000 0.967 429 R CB -0.370 29.897 30.300 -0.054 0.000 0.862 429 R HN 0.656 nan 8.270 nan 0.000 0.436 430 Q N 0.553 120.346 119.800 -0.012 0.000 2.167 430 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 430 Q C 1.907 177.917 176.000 0.016 0.000 0.970 430 Q CA 0.914 56.719 55.803 0.003 0.000 0.855 430 Q CB 0.035 28.773 28.738 0.000 0.000 0.911 430 Q HN 0.330 nan 8.270 nan 0.000 0.438 431 L N 1.047 122.278 121.223 0.014 0.000 2.622 431 L HA -0.080 4.260 4.340 -0.000 0.000 0.233 431 L C 1.207 178.092 176.870 0.026 0.000 1.156 431 L CA -0.071 54.782 54.840 0.021 0.000 0.866 431 L CB -0.188 41.884 42.059 0.021 0.000 0.980 431 L HN 0.193 nan 8.230 nan 0.000 0.448 432 N N 0.656 119.371 118.700 0.025 0.000 2.512 432 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 432 N C 1.506 177.036 175.510 0.034 0.000 1.073 432 N CA 0.871 53.939 53.050 0.029 0.000 0.911 432 N CB 0.066 38.568 38.487 0.026 0.000 0.964 432 N HN 0.546 nan 8.380 nan 0.000 0.447 433 I N -3.982 116.610 120.570 0.037 0.000 3.976 433 I HA 0.259 4.429 4.170 -0.000 0.000 0.337 433 I C -0.331 175.796 176.117 0.017 0.000 1.359 433 I CA -0.041 61.280 61.300 0.035 0.000 1.098 433 I CB 0.200 38.234 38.000 0.057 0.000 1.027 433 I HN -0.299 nan 8.210 nan 0.000 0.394 434 T N 3.255 117.820 114.554 0.018 0.000 2.758 434 T HA 0.171 4.521 4.350 -0.000 0.000 0.285 434 T C -0.125 174.583 174.700 0.012 0.000 0.981 434 T CA -0.280 61.828 62.100 0.013 0.000 0.965 434 T CB 1.252 70.133 68.868 0.021 0.000 0.927 434 T HN 0.282 nan 8.240 nan 0.000 0.448 435 Q N 2.223 122.021 119.800 -0.004 0.000 2.361 435 Q HA 0.177 4.517 4.340 -0.000 0.000 0.276 435 Q C 1.089 177.102 176.000 0.022 0.000 1.022 435 Q CA 1.203 56.998 55.803 -0.012 0.000 0.898 435 Q CB 0.302 29.012 28.738 -0.047 0.000 1.246 435 Q HN 1.059 nan 8.270 nan 0.000 0.410 436 G N 2.261 111.093 108.800 0.054 0.000 2.166 436 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 436 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 436 G C -0.245 174.767 174.900 0.187 0.000 0.986 436 G CA 0.359 45.564 45.100 0.176 0.000 0.683 436 G HN 0.571 nan 8.290 nan 0.000 0.527 437 V N -0.461 119.535 119.914 0.137 0.000 2.769 437 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 437 V C -0.040 176.135 176.094 0.135 0.000 1.061 437 V CA -0.834 61.533 62.300 0.111 0.000 0.931 437 V CB 2.079 33.939 31.823 0.062 0.000 1.010 437 V HN 0.337 nan 8.190 nan 0.000 0.433 438 E N 1.120 121.394 120.200 0.123 0.000 2.275 438 E HA 0.549 4.899 4.350 -0.000 0.000 0.270 438 E C -1.387 175.181 176.600 -0.053 0.000 0.882 438 E CA -0.473 55.991 56.400 0.107 0.000 0.758 438 E CB 2.378 32.261 29.700 0.304 0.000 1.195 438 E HN 0.660 nan 8.360 nan 0.000 0.419 439 S N 1.166 116.810 115.700 -0.093 0.000 2.565 439 S HA 0.513 4.983 4.470 -0.000 0.000 0.290 439 S C -0.536 173.914 174.600 -0.249 0.000 1.150 439 S CA -0.731 57.392 58.200 -0.129 0.000 1.058 439 S CB 1.540 64.721 63.200 -0.032 0.000 1.032 439 S HN 0.237 nan 8.310 nan 0.000 0.510 440 V N 3.520 123.311 119.914 -0.206 0.000 2.444 440 V HA 0.389 4.509 4.120 -0.000 0.000 0.294 440 V C -0.793 175.347 176.094 0.077 0.000 1.022 440 V CA -0.741 61.460 62.300 -0.165 0.000 0.850 440 V CB 1.042 32.724 31.823 -0.234 0.000 0.992 440 V HN 0.831 nan 8.190 nan 0.000 0.426 441 F N 6.145 126.082 119.950 -0.021 0.000 2.438 441 F HA 0.551 5.078 4.527 -0.000 0.000 0.356 441 F C -0.665 175.193 175.800 0.096 0.000 1.099 441 F CA -1.353 56.666 58.000 0.031 0.000 1.185 441 F CB 0.798 39.800 39.000 0.003 0.000 1.115 441 F HN 0.430 nan 8.300 nan 0.000 0.526 442 F N 6.759 126.334 119.950 -0.626 0.000 2.347 442 F HA 0.260 4.787 4.527 -0.000 0.000 0.366 442 F C -0.262 174.955 175.800 -0.973 0.000 1.107 442 F CA -0.893 56.742 58.000 -0.608 0.000 1.058 442 F CB 0.146 38.990 39.000 -0.260 0.000 1.236 442 F HN 0.399 nan 8.300 nan 0.000 0.456 443 D N 4.812 124.385 120.400 -1.379 0.000 2.346 443 D HA 0.205 4.845 4.640 -0.000 0.000 0.260 443 D C 0.811 176.764 176.300 -0.577 0.000 1.252 443 D CA 0.426 53.874 54.000 -0.920 0.000 0.895 443 D CB 1.654 42.129 40.800 -0.542 0.000 1.097 443 D HN 0.700 nan 8.370 nan 0.000 0.489 444 A N 4.093 126.793 122.820 -0.199 0.000 1.930 444 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 444 A C 1.566 179.163 177.584 0.022 0.000 1.176 444 A CA 0.713 52.762 52.037 0.021 0.000 0.632 444 A CB 0.031 19.147 19.000 0.194 0.000 0.819 444 A HN 0.487 nan 8.150 nan 0.000 0.445 445 D N -0.283 120.129 120.400 0.020 0.000 2.392 445 D HA -0.014 4.626 4.640 -0.000 0.000 0.228 445 D C 1.143 177.417 176.300 -0.043 0.000 1.003 445 D CA 0.947 54.960 54.000 0.022 0.000 0.917 445 D CB 0.046 40.873 40.800 0.044 0.000 0.890 445 D HN 0.530 nan 8.370 nan 0.000 0.532 446 K N -0.762 119.571 120.400 -0.111 0.000 2.477 446 K HA 0.293 4.613 4.320 -0.000 0.000 0.208 446 K C 0.897 177.377 176.600 -0.200 0.000 1.117 446 K CA 0.057 56.261 56.287 -0.139 0.000 1.039 446 K CB 1.482 33.900 32.500 -0.137 0.000 0.937 446 K HN -0.010 nan 8.250 nan 0.000 0.570 447 L N -0.435 120.640 121.223 -0.247 0.000 3.360 447 L HA 0.288 4.628 4.340 -0.000 0.000 0.303 447 L C 0.474 177.264 176.870 -0.134 0.000 1.218 447 L CA -0.262 54.410 54.840 -0.280 0.000 1.059 447 L CB 1.514 43.222 42.059 -0.585 0.000 1.468 447 L HN 0.229 nan 8.230 nan 0.000 0.614 448 G N -0.205 108.548 108.800 -0.078 0.000 2.685 448 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.387 448 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.387 448 G C -0.149 174.855 174.900 0.174 0.000 1.324 448 G CA -0.243 44.826 45.100 -0.051 0.000 0.878 448 G HN 0.145 nan 8.290 nan 0.000 0.527 449 H N 0.366 119.485 119.070 0.082 0.000 2.551 449 H HA 0.177 4.733 4.556 -0.000 0.000 0.266 449 H C 1.436 176.810 175.328 0.077 0.000 0.964 449 H CA 0.955 57.053 56.048 0.084 0.000 1.180 449 H CB -0.048 29.741 29.762 0.045 0.000 1.408 449 H HN 0.783 nan 8.280 nan 0.000 0.563 450 D N 1.089 121.614 120.400 0.210 0.000 2.803 450 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 450 D C 1.267 177.601 176.300 0.057 0.000 1.182 450 D CA 0.712 54.798 54.000 0.144 0.000 0.726 450 D CB -0.760 40.057 40.800 0.028 0.000 0.987 450 D HN 0.455 nan 8.370 nan 0.000 0.412 451 E N -0.100 120.147 120.200 0.078 0.000 2.118 451 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 451 E C 2.216 178.815 176.600 -0.001 0.000 0.992 451 E CA 1.817 58.241 56.400 0.041 0.000 0.804 451 E CB -0.450 29.283 29.700 0.055 0.000 0.741 451 E HN 0.566 nan 8.360 nan 0.000 0.458 452 G N -0.522 108.277 108.800 -0.002 0.000 2.534 452 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 452 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 452 G C 0.460 175.315 174.900 -0.074 0.000 1.128 452 G CA 0.765 45.845 45.100 -0.033 0.000 0.784 452 G HN 0.321 nan 8.290 nan 0.000 0.542 453 K N -0.691 119.646 120.400 -0.104 0.000 3.553 453 K HA -0.213 4.107 4.320 -0.000 0.000 0.303 453 K C 1.800 178.293 176.600 -0.177 0.000 1.327 453 K CA 1.225 57.409 56.287 -0.171 0.000 0.983 453 K CB -1.107 31.279 32.500 -0.190 0.000 1.275 453 K HN 0.556 nan 8.250 nan 0.000 0.453 454 E N 1.066 121.160 120.200 -0.175 0.000 2.077 454 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 454 E C 1.418 177.882 176.600 -0.226 0.000 0.989 454 E CA 2.006 58.279 56.400 -0.211 0.000 0.800 454 E CB -0.385 29.157 29.700 -0.263 0.000 0.746 454 E HN 0.693 nan 8.360 nan 0.000 0.452 455 H N 0.718 119.727 119.070 -0.103 0.000 2.387 455 H HA 0.100 4.656 4.556 -0.000 0.000 0.299 455 H C 2.412 177.632 175.328 -0.181 0.000 1.090 455 H CA 1.804 57.817 56.048 -0.059 0.000 1.332 455 H CB 0.038 29.846 29.762 0.077 0.000 1.386 455 H HN 0.080 nan 8.280 nan 0.000 0.516 456 R N -0.004 120.281 120.500 -0.359 0.000 2.075 456 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 456 R C 2.247 178.440 176.300 -0.178 0.000 1.126 456 R CA 1.120 56.939 56.100 -0.468 0.000 0.963 456 R CB -0.165 29.764 30.300 -0.619 0.000 0.858 456 R HN 0.143 nan 8.270 nan 0.000 0.435 457 V N 1.004 120.834 119.914 -0.141 0.000 2.343 457 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 457 V C 2.426 178.508 176.094 -0.021 0.000 1.051 457 V CA 2.010 64.268 62.300 -0.071 0.000 1.036 457 V CB -0.720 31.061 31.823 -0.070 0.000 0.654 457 V HN 0.408 nan 8.190 nan 0.000 0.451 458 A N 0.011 122.822 122.820 -0.014 0.000 1.902 458 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 458 A C 2.431 180.058 177.584 0.072 0.000 1.181 458 A CA 2.134 54.189 52.037 0.030 0.000 0.623 458 A CB -0.776 18.247 19.000 0.039 0.000 0.818 458 A HN 0.576 nan 8.150 nan 0.000 0.443 459 A N -0.512 122.362 122.820 0.090 0.000 1.902 459 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 459 A C 2.416 180.079 177.584 0.132 0.000 1.181 459 A CA 1.933 54.050 52.037 0.134 0.000 0.623 459 A CB -1.372 17.739 19.000 0.186 0.000 0.818 459 A HN 0.728 nan 8.150 nan 0.000 0.443 460 G N -0.675 108.175 108.800 0.084 0.000 2.418 460 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.217 460 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.217 460 G C 1.473 176.469 174.900 0.160 0.000 1.158 460 G CA 1.242 46.403 45.100 0.101 0.000 0.771 460 G HN 0.328 nan 8.290 nan 0.000 0.545 461 V N 0.683 120.662 119.914 0.109 0.000 2.427 461 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 461 V C 2.766 178.923 176.094 0.106 0.000 1.051 461 V CA 1.727 64.087 62.300 0.100 0.000 1.048 461 V CB -0.237 31.623 31.823 0.060 0.000 0.666 461 V HN 0.253 nan 8.190 nan 0.000 0.456 462 E N -0.255 120.011 120.200 0.111 0.000 2.077 462 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 462 E C 1.978 178.639 176.600 0.101 0.000 0.989 462 E CA 1.288 57.742 56.400 0.090 0.000 0.800 462 E CB -0.427 29.329 29.700 0.094 0.000 0.746 462 E HN 0.631 nan 8.360 nan 0.000 0.452 463 F N 1.570 121.536 119.950 0.026 0.000 2.102 463 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 463 F C 2.237 178.031 175.800 -0.011 0.000 1.105 463 F CA 1.614 59.626 58.000 0.020 0.000 1.239 463 F CB -0.259 38.777 39.000 0.060 0.000 0.991 463 F HN -0.003 nan 8.300 nan 0.000 0.474 464 A N -0.045 122.885 122.820 0.183 0.000 1.902 464 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 464 A C 2.305 179.830 177.584 -0.098 0.000 1.181 464 A CA 1.865 53.979 52.037 0.127 0.000 0.623 464 A CB -0.785 18.363 19.000 0.246 0.000 0.818 464 A HN 0.461 nan 8.150 nan 0.000 0.443 465 K N 0.079 120.443 120.400 -0.060 0.000 2.062 465 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 465 K C 2.385 178.879 176.600 -0.176 0.000 1.051 465 K CA 1.498 57.734 56.287 -0.086 0.000 0.941 465 K CB -0.168 32.311 32.500 -0.034 0.000 0.719 465 K HN 0.621 nan 8.250 nan 0.000 0.440 466 S N 0.532 116.104 115.700 -0.213 0.000 2.419 466 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 466 S C 1.526 175.891 174.600 -0.392 0.000 1.016 466 S CA 0.908 58.954 58.200 -0.256 0.000 0.974 466 S CB -0.022 63.042 63.200 -0.227 0.000 0.786 466 S HN 0.157 nan 8.310 nan 0.000 0.492 467 K N 0.638 120.662 120.400 -0.627 0.000 2.404 467 K HA 0.225 4.545 4.320 -0.000 0.000 0.194 467 K C 1.251 177.410 176.600 -0.735 0.000 1.023 467 K CA 0.565 56.355 56.287 -0.828 0.000 1.094 467 K CB -0.053 31.599 32.500 -1.413 0.000 0.841 467 K HN 0.602 nan 8.250 nan 0.000 0.523 468 G N 1.525 110.051 108.800 -0.456 0.000 2.160 468 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 468 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 468 G C 0.504 175.340 174.900 -0.107 0.000 1.008 468 G CA 0.368 45.328 45.100 -0.234 0.000 0.724 468 G HN 0.223 nan 8.290 nan 0.000 0.514 469 Y N -0.365 119.890 120.300 -0.075 0.000 2.206 469 Y HA 0.295 4.845 4.550 -0.000 0.000 0.292 469 Y C 1.925 177.790 175.900 -0.060 0.000 1.123 469 Y CA 0.696 58.751 58.100 -0.076 0.000 1.142 469 Y CB -0.491 37.913 38.460 -0.094 0.000 1.006 469 Y HN 0.719 nan 8.280 nan 0.000 0.518 470 V N -1.646 118.328 119.914 0.100 0.000 2.823 470 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 470 V C -0.627 175.469 176.094 0.003 0.000 1.072 470 V CA -1.183 61.144 62.300 0.044 0.000 0.937 470 V CB 2.137 33.991 31.823 0.052 0.000 1.013 470 V HN 0.138 nan 8.190 nan 0.000 0.430 471 Q N 0.851 120.645 119.800 -0.010 0.000 3.106 471 Q HA 0.550 4.890 4.340 -0.000 0.000 0.247 471 Q C -0.506 175.477 176.000 -0.028 0.000 1.033 471 Q CA -0.907 54.882 55.803 -0.024 0.000 0.888 471 Q CB 1.398 30.118 28.738 -0.029 0.000 1.586 471 Q HN 0.855 nan 8.270 nan 0.000 0.482 472 T N -0.131 114.403 114.554 -0.034 0.000 2.897 472 T HA 0.381 4.731 4.350 -0.000 0.000 0.294 472 T C 0.844 175.506 174.700 -0.064 0.000 1.004 472 T CA 0.590 62.667 62.100 -0.039 0.000 1.106 472 T CB 0.726 69.575 68.868 -0.032 0.000 0.949 472 T HN 0.889 nan 8.240 nan 0.000 0.520 473 G N 2.602 111.355 108.800 -0.078 0.000 2.284 473 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.247 473 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.247 473 G C 0.076 174.836 174.900 -0.234 0.000 1.012 473 G CA -0.065 44.954 45.100 -0.136 0.000 0.618 473 G HN 0.689 nan 8.290 nan 0.000 0.521 474 D N 0.112 120.416 120.400 -0.161 0.000 2.382 474 D HA 0.447 5.087 4.640 -0.000 0.000 0.240 474 D C 0.235 176.472 176.300 -0.106 0.000 1.146 474 D CA 0.135 54.038 54.000 -0.160 0.000 0.897 474 D CB 0.259 41.024 40.800 -0.058 0.000 1.197 474 D HN 0.140 nan 8.370 nan 0.000 0.432 475 Y N 0.208 120.498 120.300 -0.017 0.000 2.320 475 Y HA 0.329 4.879 4.550 -0.000 0.000 0.324 475 Y C 0.445 176.330 175.900 -0.026 0.000 1.190 475 Y CA -1.085 57.003 58.100 -0.021 0.000 1.215 475 Y CB 1.400 39.844 38.460 -0.027 0.000 1.221 475 Y HN 0.198 nan 8.280 nan 0.000 0.486 476 C N 3.426 122.826 119.300 0.167 0.000 2.607 476 C HA 0.682 5.142 4.460 -0.000 0.000 0.350 476 C C -1.137 173.864 174.990 0.018 0.000 1.101 476 C CA -0.731 58.327 59.018 0.065 0.000 1.282 476 C CB -0.355 27.421 27.740 0.061 0.000 1.825 476 C HN 0.584 nan 8.230 nan 0.000 0.460 477 V N 6.924 126.827 119.914 -0.018 0.000 2.432 477 V HA 0.381 4.501 4.120 -0.000 0.000 0.271 477 V C 0.189 176.270 176.094 -0.022 0.000 1.046 477 V CA -0.134 62.143 62.300 -0.039 0.000 0.945 477 V CB 1.291 33.074 31.823 -0.066 0.000 0.992 477 V HN 0.696 nan 8.190 nan 0.000 0.471 478 V N 6.654 126.559 119.914 -0.016 0.000 2.435 478 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 478 V C 0.014 176.111 176.094 0.006 0.000 1.030 478 V CA -0.447 61.852 62.300 -0.003 0.000 0.881 478 V CB 1.743 33.565 31.823 -0.001 0.000 0.983 478 V HN 0.597 nan 8.190 nan 0.000 0.445 479 I N 3.710 124.293 120.570 0.022 0.000 2.957 479 I HA 0.676 4.846 4.170 -0.000 0.000 0.310 479 I C -1.070 175.116 176.117 0.116 0.000 1.063 479 I CA -0.499 60.825 61.300 0.040 0.000 1.033 479 I CB 2.245 40.257 38.000 0.021 0.000 1.230 479 I HN 0.960 nan 8.210 nan 0.000 0.447 480 H N 4.028 123.086 119.070 -0.020 0.000 3.212 480 H HA 0.609 5.165 4.556 -0.000 0.000 0.306 480 H C -2.104 173.216 175.328 -0.013 0.000 1.198 480 H CA -0.704 55.333 56.048 -0.019 0.000 1.532 480 H CB 0.718 30.463 29.762 -0.028 0.000 2.133 480 H HN 0.616 nan 8.280 nan 0.000 0.395 481 A N 4.241 127.031 122.820 -0.050 0.000 2.332 481 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 481 A C -1.010 176.548 177.584 -0.043 0.000 1.153 481 A CA -0.161 51.792 52.037 -0.139 0.000 0.764 481 A CB 0.496 19.469 19.000 -0.044 0.000 1.174 481 A HN 0.832 nan 8.150 nan 0.000 0.467 482 D N 0.614 120.956 120.400 -0.098 0.000 4.494 482 D HA -0.079 4.561 4.640 -0.000 0.000 0.243 482 D C 0.911 177.292 176.300 0.134 0.000 1.082 482 D CA 1.881 55.886 54.000 0.009 0.000 1.170 482 D CB -1.564 39.248 40.800 0.021 0.000 0.792 482 D HN 1.173 nan 8.370 nan 0.000 0.376 483 H N 1.041 120.219 119.070 0.181 0.000 3.849 483 H HA 0.226 4.782 4.556 -0.000 0.000 0.302 483 H C 2.111 177.499 175.328 0.101 0.000 0.963 483 H CA 3.542 59.740 56.048 0.250 0.000 0.913 483 H CB -0.498 29.374 29.762 0.183 0.000 1.819 483 H HN 0.634 nan 8.280 nan 0.000 1.165 484 K N 0.294 120.726 120.400 0.054 0.000 2.365 484 K HA 0.524 4.844 4.320 -0.000 0.000 0.199 484 K C 1.981 178.589 176.600 0.013 0.000 1.045 484 K CA 2.529 58.826 56.287 0.017 0.000 0.962 484 K CB -0.766 31.737 32.500 0.005 0.000 0.759 484 K HN 1.791 nan 8.250 nan 0.000 0.469 485 V N -4.344 115.584 119.914 0.023 0.000 5.136 485 V HA 0.530 4.650 4.120 -0.000 0.000 0.124 485 V C 0.632 176.737 176.094 0.020 0.000 1.259 485 V CA 1.335 63.645 62.300 0.017 0.000 0.883 485 V CB -0.259 31.570 31.823 0.009 0.000 1.023 485 V HN 0.774 nan 8.190 nan 0.000 0.665 486 K N -1.786 118.624 120.400 0.017 0.000 2.454 486 K HA 0.867 5.187 4.320 -0.000 0.000 0.279 486 K C 1.510 178.116 176.600 0.009 0.000 1.020 486 K CA 1.055 57.349 56.287 0.012 0.000 0.850 486 K CB 0.513 33.018 32.500 0.009 0.000 1.529 486 K HN 2.365 nan 8.250 nan 0.000 0.390 487 G N -1.931 106.871 108.800 0.003 0.000 4.766 487 G HA2 0.064 4.024 3.960 -0.000 0.000 0.314 487 G HA3 0.064 4.024 3.960 -0.000 0.000 0.314 487 G C 1.529 176.425 174.900 -0.006 0.000 1.427 487 G CA 1.693 46.793 45.100 -0.000 0.000 1.024 487 G HN 2.427 nan 8.290 nan 0.000 0.754 488 Y N 1.079 121.379 120.300 0.001 0.000 2.788 488 Y HA 0.595 5.145 4.550 -0.000 0.000 0.341 488 Y C 1.063 176.942 175.900 -0.034 0.000 1.258 488 Y CA 1.246 59.344 58.100 -0.004 0.000 1.503 488 Y CB -0.090 38.384 38.460 0.024 0.000 1.325 488 Y HN 2.294 nan 8.280 nan 0.000 0.614 489 A N 1.360 124.132 122.820 -0.081 0.000 3.613 489 A HA 0.570 4.890 4.320 -0.000 0.000 0.276 489 A C -0.061 177.332 177.584 -0.318 0.000 1.115 489 A CA -0.383 51.549 52.037 -0.175 0.000 0.652 489 A CB -0.215 18.718 19.000 -0.110 0.000 1.498 489 A HN 1.270 nan 8.150 nan 0.000 0.710 490 N N 1.135 119.666 118.700 -0.281 0.000 1.747 490 N HA -0.088 4.652 4.740 -0.000 0.000 0.351 490 N C -0.433 174.942 175.510 -0.225 0.000 1.177 490 N CA 1.162 54.060 53.050 -0.253 0.000 0.806 490 N CB -0.128 38.279 38.487 -0.132 0.000 0.999 490 N HN 0.633 nan 8.380 nan 0.000 0.512 491 Q N 0.909 120.617 119.800 -0.154 0.000 2.743 491 Q HA 0.130 4.470 4.340 -0.000 0.000 0.219 491 Q C -1.822 174.173 176.000 -0.009 0.000 0.779 491 Q CA -0.156 55.621 55.803 -0.043 0.000 1.089 491 Q CB 0.778 29.555 28.738 0.066 0.000 1.603 491 Q HN 0.669 nan 8.270 nan 0.000 0.511 492 T N 3.764 118.305 114.554 -0.022 0.000 2.829 492 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 492 T C -0.401 174.285 174.700 -0.024 0.000 0.999 492 T CA -0.559 61.528 62.100 -0.021 0.000 0.983 492 T CB 1.290 70.136 68.868 -0.038 0.000 0.968 492 T HN 0.350 nan 8.240 nan 0.000 0.446 493 R N 1.746 122.231 120.500 -0.024 0.000 2.771 493 R HA 0.607 4.947 4.340 -0.000 0.000 0.274 493 R C -0.993 175.280 176.300 -0.046 0.000 0.987 493 R CA -0.909 55.173 56.100 -0.031 0.000 0.908 493 R CB 2.201 32.491 30.300 -0.017 0.000 1.213 493 R HN 0.520 nan 8.270 nan 0.000 0.468 494 I N 3.727 124.257 120.570 -0.066 0.000 2.460 494 I HA 0.230 4.400 4.170 -0.000 0.000 0.277 494 I C -0.099 175.988 176.117 -0.049 0.000 1.057 494 I CA -0.379 60.859 61.300 -0.103 0.000 1.179 494 I CB 0.867 38.736 38.000 -0.218 0.000 1.329 494 I HN 0.343 nan 8.210 nan 0.000 0.478 495 L N 4.869 126.100 121.223 0.014 0.000 2.475 495 L HA 0.317 4.657 4.340 -0.000 0.000 0.253 495 L C -0.351 176.622 176.870 0.171 0.000 1.198 495 L CA -0.543 54.336 54.840 0.065 0.000 0.814 495 L CB 1.158 43.244 42.059 0.046 0.000 1.134 495 L HN 0.408 nan 8.230 nan 0.000 0.478 496 L N 1.554 122.861 121.223 0.140 0.000 2.316 496 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 496 L C -0.338 176.567 176.870 0.058 0.000 1.006 496 L CA -0.254 54.668 54.840 0.137 0.000 0.836 496 L CB 1.517 43.641 42.059 0.108 0.000 1.221 496 L HN 0.162 nan 8.230 nan 0.000 0.418 497 V N 4.248 124.185 119.914 0.038 0.000 2.924 497 V HA 0.311 4.431 4.120 -0.000 0.000 0.305 497 V C 0.339 176.432 176.094 -0.003 0.000 1.073 497 V CA -0.368 61.942 62.300 0.018 0.000 1.098 497 V CB 1.215 33.049 31.823 0.017 0.000 1.000 497 V HN 0.794 nan 8.190 nan 0.000 0.484 498 E N 0.000 120.200 120.200 -0.000 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 498 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440