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 3hqq_1_R 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 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 Q N 0.608 120.387 119.800 -0.036 0.000 2.224 2 Q HA 0.162 4.502 4.340 -0.000 0.000 0.203 2 Q C 1.606 177.614 176.000 0.013 0.000 0.970 2 Q CA 1.787 57.568 55.803 -0.036 0.000 0.865 2 Q CB -0.370 28.319 28.738 -0.081 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.569 120.654 121.223 -0.000 0.000 1.994 3 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 3 L C 2.139 179.018 176.870 0.014 0.000 1.071 3 L CA 1.403 56.243 54.840 -0.001 0.000 0.745 3 L CB -0.647 41.406 42.059 -0.010 0.000 0.892 3 L HN 0.413 nan 8.230 nan 0.000 0.431 4 A N -0.920 121.918 122.820 0.029 0.000 1.877 4 A HA -0.337 3.983 4.320 -0.000 0.000 0.216 4 A C 2.023 179.628 177.584 0.035 0.000 1.186 4 A CA 1.971 54.024 52.037 0.026 0.000 0.620 4 A CB -1.040 17.980 19.000 0.033 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.451 119.505 119.070 -0.027 0.000 2.390 5 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 5 H C 1.894 177.199 175.328 -0.038 0.000 1.106 5 H CA 2.061 58.093 56.048 -0.026 0.000 1.297 5 H CB -0.088 29.659 29.762 -0.025 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.174 118.863 118.700 -0.018 0.000 2.272 6 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 6 N C 1.850 177.284 175.510 -0.126 0.000 1.014 6 N CA 1.098 54.097 53.050 -0.085 0.000 0.870 6 N CB -0.157 38.304 38.487 -0.043 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.323 121.486 121.223 -0.100 0.000 2.217 7 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 7 L C 2.183 178.985 176.870 -0.112 0.000 1.107 7 L CA 1.217 56.005 54.840 -0.086 0.000 0.783 7 L CB -0.578 41.450 42.059 -0.052 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.480 111.975 114.554 -0.164 0.000 3.100 8 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 8 T C 0.771 175.356 174.700 -0.192 0.000 1.118 8 T CA -0.172 61.827 62.100 -0.168 0.000 1.058 8 T CB -0.311 68.447 68.868 -0.182 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.848 122.937 121.223 -0.223 0.000 2.452 9 L HA 0.526 4.866 4.340 -0.000 0.000 0.267 9 L C 0.495 177.277 176.870 -0.146 0.000 1.188 9 L CA -0.546 54.190 54.840 -0.174 0.000 0.821 9 L CB 0.922 42.889 42.059 -0.153 0.000 1.102 9 L HN 0.151 nan 8.230 nan 0.000 0.470 10 S N 0.992 116.611 115.700 -0.135 0.000 2.541 10 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 10 S C 0.711 175.190 174.600 -0.202 0.000 1.112 10 S CA -0.898 57.173 58.200 -0.215 0.000 0.925 10 S CB 1.426 64.492 63.200 -0.224 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.542 121.909 120.570 -0.339 0.000 2.454 11 I HA 0.018 4.188 4.170 -0.000 0.000 0.254 11 I C 0.817 176.989 176.117 0.091 0.000 1.156 11 I CA 1.508 62.717 61.300 -0.151 0.000 1.433 11 I CB -0.432 37.508 38.000 -0.100 0.000 1.082 11 I HN 0.636 nan 8.210 nan 0.000 0.432 12 F N 1.705 121.659 119.950 0.008 0.000 2.773 12 F HA 0.210 4.737 4.527 -0.000 0.000 0.304 12 F C 0.251 176.055 175.800 0.008 0.000 1.129 12 F CA -1.111 56.893 58.000 0.007 0.000 1.378 12 F CB -0.392 38.610 39.000 0.004 0.000 1.095 12 F HN 0.029 nan 8.300 nan 0.000 0.565 13 D N 3.456 123.930 120.400 0.122 0.000 2.424 13 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 13 D C -1.928 174.423 176.300 0.084 0.000 1.134 13 D CA -1.254 52.794 54.000 0.080 0.000 0.881 13 D CB 0.417 41.240 40.800 0.038 0.000 1.191 13 D HN 0.046 nan 8.370 nan 0.000 0.445 14 P HA 0.046 nan 4.420 nan 0.000 0.275 14 P C -0.012 177.316 177.300 0.047 0.000 1.227 14 P CA -0.536 62.599 63.100 0.058 0.000 0.781 14 P CB 0.807 32.538 31.700 0.052 0.000 0.906 15 V N 0.621 120.557 119.914 0.037 0.000 3.385 15 V HA 0.644 4.764 4.120 -0.000 0.000 0.301 15 V C 0.451 176.557 176.094 0.019 0.000 1.082 15 V CA -0.711 61.602 62.300 0.021 0.000 1.085 15 V CB -0.175 31.652 31.823 0.007 0.000 1.152 15 V HN 0.755 nan 8.190 nan 0.000 0.465 16 A N 1.720 124.532 122.820 -0.012 0.000 2.346 16 A HA 0.304 4.624 4.320 -0.000 0.000 0.252 16 A C 1.118 178.730 177.584 0.046 0.000 1.089 16 A CA 0.036 52.069 52.037 -0.006 0.000 0.797 16 A CB -0.321 18.591 19.000 -0.146 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.925 117.865 118.700 0.149 0.000 2.461 17 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 17 N C -0.341 175.364 175.510 0.324 0.000 1.134 17 N CA 0.331 53.511 53.050 0.217 0.000 0.878 17 N CB -0.041 38.596 38.487 0.249 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.307 119.026 120.300 0.056 0.000 2.534 18 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 18 Y C -1.099 174.813 175.900 0.021 0.000 1.031 18 Y CA -1.625 56.499 58.100 0.040 0.000 1.022 18 Y CB 1.249 39.650 38.460 -0.097 0.000 1.292 18 Y HN -0.227 nan 8.280 nan 0.000 0.459 19 R N 2.772 123.268 120.500 -0.007 0.000 2.265 19 R HA 0.681 5.021 4.340 -0.000 0.000 0.328 19 R C 0.167 176.463 176.300 -0.006 0.000 0.969 19 R CA 0.231 56.275 56.100 -0.093 0.000 0.832 19 R CB 1.432 31.724 30.300 -0.014 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.405 127.170 122.820 -0.093 0.000 1.873 20 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 20 A C 0.988 178.594 177.584 0.036 0.000 1.186 20 A CA 1.268 53.329 52.037 0.041 0.000 0.616 20 A CB -0.338 18.672 19.000 0.016 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.199 123.020 122.820 0.002 0.000 2.386 21 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 21 A C 0.296 177.896 177.584 0.026 0.000 1.082 21 A CA -0.372 51.670 52.037 0.008 0.000 0.789 21 A CB 0.208 19.202 19.000 -0.011 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.738 121.256 120.500 0.031 0.000 2.589 22 R HA 0.581 4.921 4.340 -0.000 0.000 0.293 22 R C -1.152 175.173 176.300 0.042 0.000 0.963 22 R CA -0.445 55.682 56.100 0.044 0.000 0.905 22 R CB 1.342 31.674 30.300 0.052 0.000 1.144 22 R HN 0.675 nan 8.270 nan 0.000 0.459 23 I N 3.432 124.032 120.570 0.050 0.000 2.377 23 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 23 I C 0.149 176.306 176.117 0.067 0.000 0.987 23 I CA -0.585 60.745 61.300 0.052 0.000 1.185 23 I CB 1.496 39.525 38.000 0.048 0.000 1.341 23 I HN 0.296 nan 8.210 nan 0.000 0.455 24 I N 5.053 125.668 120.570 0.075 0.000 2.404 24 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 24 I C -0.825 175.350 176.117 0.098 0.000 0.992 24 I CA -0.473 60.890 61.300 0.105 0.000 1.149 24 I CB 1.695 39.780 38.000 0.142 0.000 1.315 24 I HN 0.515 nan 8.210 nan 0.000 0.446 25 C N 3.430 122.791 119.300 0.101 0.000 2.408 25 C HA 0.494 4.954 4.460 -0.000 0.000 0.321 25 C C 0.455 175.509 174.990 0.106 0.000 1.245 25 C CA -0.578 58.494 59.018 0.090 0.000 1.523 25 C CB 1.490 29.273 27.740 0.072 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.580 119.197 114.554 0.107 0.000 2.817 26 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 26 T C 0.037 174.804 174.700 0.112 0.000 0.964 26 T CA -0.162 62.012 62.100 0.125 0.000 1.085 26 T CB 0.288 69.230 68.868 0.123 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.423 124.076 120.570 0.139 0.000 2.312 27 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 27 I C 0.840 177.066 176.117 0.182 0.000 1.008 27 I CA -0.233 61.148 61.300 0.134 0.000 1.226 27 I CB 0.496 38.568 38.000 0.121 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.975 115.861 108.800 0.142 0.000 3.222 28 G HA2 0.548 4.508 3.960 -0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 -0.000 0.000 0.263 28 G C -2.408 172.582 174.900 0.149 0.000 1.312 28 G CA -0.622 44.571 45.100 0.154 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 2.056 179.386 177.300 0.050 0.000 1.150 29 P CA 1.548 64.704 63.100 0.094 0.000 0.832 29 P CB 0.154 31.874 31.700 0.035 0.000 0.787 30 S N -1.156 114.561 115.700 0.028 0.000 2.419 30 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 30 S C 1.451 176.062 174.600 0.019 0.000 1.016 30 S CA 1.866 60.073 58.200 0.011 0.000 0.974 30 S CB -0.922 62.275 63.200 -0.005 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.632 112.943 114.554 0.035 0.000 3.091 31 T HA 0.300 4.650 4.350 -0.000 0.000 0.277 31 T C 1.107 175.823 174.700 0.026 0.000 0.996 31 T CA -0.359 61.761 62.100 0.032 0.000 0.897 31 T CB 0.230 69.122 68.868 0.040 0.000 1.109 31 T HN 0.177 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.054 119.800 0.020 0.000 2.167 32 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 32 Q C 1.176 177.157 176.000 -0.031 0.000 0.970 32 Q CA 0.799 56.589 55.803 -0.022 0.000 0.855 32 Q CB 0.021 28.716 28.738 -0.071 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.075 114.616 115.700 -0.015 0.000 2.572 33 S HA 0.037 4.507 4.470 -0.000 0.000 0.279 33 S C 1.240 175.835 174.600 -0.008 0.000 1.341 33 S CA -0.508 57.683 58.200 -0.014 0.000 1.043 33 S CB 1.483 64.680 63.200 -0.006 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.264 122.172 119.914 -0.010 0.000 2.407 34 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 34 V C 2.787 178.882 176.094 0.002 0.000 1.055 34 V CA 2.377 64.674 62.300 -0.005 0.000 1.049 34 V CB -1.160 30.659 31.823 -0.006 0.000 0.662 34 V HN 0.958 nan 8.190 nan 0.000 0.455 35 E N 0.319 120.521 120.200 0.002 0.000 2.077 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 35 E C 2.218 178.825 176.600 0.010 0.000 0.989 35 E CA 1.510 57.914 56.400 0.006 0.000 0.800 35 E CB -0.530 29.173 29.700 0.005 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.181 123.007 122.820 0.009 0.000 1.902 36 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 36 A C 2.263 179.858 177.584 0.019 0.000 1.181 36 A CA 1.247 53.292 52.037 0.014 0.000 0.623 36 A CB -0.683 18.325 19.000 0.013 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.181 120.052 121.223 0.016 0.000 2.083 37 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 37 L C 2.594 179.477 176.870 0.022 0.000 1.083 37 L CA 1.712 56.564 54.840 0.020 0.000 0.752 37 L CB -0.354 41.713 42.059 0.015 0.000 0.899 37 L HN 0.323 nan 8.230 nan 0.000 0.433 38 K N -0.025 120.385 120.400 0.018 0.000 2.097 38 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 38 K C 2.055 178.669 176.600 0.024 0.000 1.049 38 K CA 1.276 57.575 56.287 0.019 0.000 0.933 38 K CB -0.424 32.086 32.500 0.015 0.000 0.717 38 K HN 0.349 nan 8.250 nan 0.000 0.442 39 G N 0.503 109.317 108.800 0.024 0.000 2.418 39 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 39 G C 1.298 176.219 174.900 0.034 0.000 1.158 39 G CA 0.512 45.629 45.100 0.029 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.469 121.713 121.223 0.035 0.000 2.046 40 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 40 L C 2.790 179.684 176.870 0.041 0.000 1.077 40 L CA 1.083 55.947 54.840 0.040 0.000 0.747 40 L CB -0.522 41.561 42.059 0.041 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.249 119.344 120.570 0.037 0.000 2.226 41 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 41 I C 2.452 178.593 176.117 0.040 0.000 1.100 41 I CA 1.144 62.468 61.300 0.039 0.000 1.374 41 I CB -0.202 37.819 38.000 0.035 0.000 1.057 41 I HN 0.369 nan 8.210 nan 0.000 0.413 42 Q N -0.240 119.581 119.800 0.036 0.000 2.167 42 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 42 Q C 2.303 178.324 176.000 0.035 0.000 0.970 42 Q CA 1.498 57.321 55.803 0.034 0.000 0.855 42 Q CB -0.084 28.671 28.738 0.029 0.000 0.911 42 Q HN 0.407 nan 8.270 nan 0.000 0.438 43 S N -1.061 114.661 115.700 0.037 0.000 2.453 43 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 43 S C 1.167 175.791 174.600 0.040 0.000 1.005 43 S CA 0.908 59.131 58.200 0.038 0.000 0.949 43 S CB 0.399 63.626 63.200 0.044 0.000 0.774 43 S HN 0.656 nan 8.310 nan 0.000 0.510 44 G N 1.075 109.901 108.800 0.044 0.000 2.200 44 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.145 44 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.145 44 G C -0.045 174.886 174.900 0.052 0.000 1.021 44 G CA -0.202 44.927 45.100 0.048 0.000 0.720 44 G HN 0.408 nan 8.290 nan 0.000 0.494 45 M N 1.352 120.983 119.600 0.052 0.000 2.188 45 M HA 0.599 5.079 4.480 -0.000 0.000 0.354 45 M C 0.940 177.274 176.300 0.056 0.000 1.342 45 M CA 0.426 55.759 55.300 0.055 0.000 1.117 45 M CB 0.997 33.629 32.600 0.053 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.316 119.052 115.700 0.061 0.000 2.506 46 S HA 0.231 4.701 4.470 -0.000 0.000 0.219 46 S C -0.046 174.589 174.600 0.059 0.000 1.031 46 S CA -0.316 57.920 58.200 0.060 0.000 0.911 46 S CB 0.495 63.733 63.200 0.064 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.624 121.580 119.914 0.070 0.000 2.638 47 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 47 V C -0.667 175.471 176.094 0.074 0.000 1.052 47 V CA -1.129 61.215 62.300 0.073 0.000 0.885 47 V CB 1.458 33.350 31.823 0.116 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.588 127.438 122.820 0.050 0.000 2.276 48 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 48 A C -0.138 177.473 177.584 0.045 0.000 1.229 48 A CA -0.618 51.453 52.037 0.057 0.000 0.851 48 A CB 0.708 19.737 19.000 0.048 0.000 1.165 48 A HN 0.868 nan 8.150 nan 0.000 0.513 49 R N 3.293 123.845 120.500 0.087 0.000 2.338 49 R HA 0.635 4.975 4.340 -0.000 0.000 0.317 49 R C -1.060 175.315 176.300 0.125 0.000 0.968 49 R CA -0.384 55.768 56.100 0.087 0.000 0.849 49 R CB 0.752 31.178 30.300 0.211 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.542 123.205 119.600 0.105 0.000 2.205 50 M HA 0.254 4.734 4.480 -0.000 0.000 0.344 50 M C -0.411 175.987 176.300 0.165 0.000 1.085 50 M CA -0.857 54.541 55.300 0.163 0.000 1.001 50 M CB 1.674 34.360 32.600 0.142 0.000 1.626 50 M HN 0.410 nan 8.290 nan 0.000 0.442 51 N N 2.146 120.989 118.700 0.239 0.000 2.426 51 N HA 0.259 4.999 4.740 -0.000 0.000 0.257 51 N C -0.572 175.089 175.510 0.251 0.000 1.002 51 N CA -0.248 52.965 53.050 0.271 0.000 0.942 51 N CB 0.567 39.253 38.487 0.330 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 F N 1.210 121.137 119.950 -0.039 0.000 2.811 52 F HA 0.128 4.655 4.527 -0.000 0.000 0.301 52 F C 2.068 177.879 175.800 0.019 0.000 1.151 52 F CA 0.162 58.156 58.000 -0.010 0.000 1.412 52 F CB 0.076 39.038 39.000 -0.063 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.662 114.063 115.700 0.042 0.000 2.481 53 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 53 S C 0.147 174.480 174.600 -0.446 0.000 0.996 53 S CA 0.684 58.737 58.200 -0.245 0.000 0.942 53 S CB -0.402 62.550 63.200 -0.414 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.143 117.971 119.070 0.073 0.000 2.797 54 H HA 0.608 5.164 4.556 -0.000 0.000 0.372 54 H C 0.668 175.948 175.328 -0.081 0.000 1.168 54 H CA -0.085 55.949 56.048 -0.023 0.000 1.163 54 H CB 1.367 31.108 29.762 -0.035 0.000 1.778 54 H HN 0.218 nan 8.280 nan 0.000 0.551 55 G N 0.624 109.320 108.800 -0.173 0.000 2.593 55 G HA2 0.054 4.014 3.960 -0.000 0.000 0.237 55 G HA3 0.054 4.014 3.960 -0.000 0.000 0.237 55 G C -0.490 174.260 174.900 -0.250 0.000 1.312 55 G CA -0.215 44.623 45.100 -0.437 0.000 0.896 55 G HN 1.277 nan 8.290 nan 0.000 0.574 56 S N -3.298 112.247 115.700 -0.259 0.000 2.672 56 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 56 S C 0.524 175.082 174.600 -0.071 0.000 1.171 56 S CA 0.322 58.447 58.200 -0.126 0.000 0.817 56 S CB 1.246 64.384 63.200 -0.103 0.000 1.150 56 S HN 0.932 nan 8.310 nan 0.000 0.478 57 H N 0.173 119.087 119.070 -0.260 0.000 2.387 57 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 57 H C 1.983 177.213 175.328 -0.163 0.000 1.090 57 H CA 1.625 57.403 56.048 -0.450 0.000 1.332 57 H CB 0.148 29.553 29.762 -0.596 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.579 120.814 120.200 0.059 0.000 2.051 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 58 E C 1.938 178.564 176.600 0.044 0.000 0.991 58 E CA 0.930 57.372 56.400 0.069 0.000 0.799 58 E CB -0.078 29.649 29.700 0.045 0.000 0.748 58 E HN 0.456 nan 8.360 nan 0.000 0.449 59 Y N 0.751 120.964 120.300 -0.144 0.000 2.145 59 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 59 Y C 2.286 178.067 175.900 -0.199 0.000 1.145 59 Y CA 2.065 60.035 58.100 -0.218 0.000 1.148 59 Y CB -0.188 38.048 38.460 -0.374 0.000 0.981 59 Y HN 0.198 nan 8.280 nan 0.000 0.507 60 H N -0.698 118.391 119.070 0.031 0.000 2.423 60 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 60 H C 2.061 177.445 175.328 0.093 0.000 1.075 60 H CA 1.585 57.640 56.048 0.012 0.000 1.342 60 H CB -0.279 29.420 29.762 -0.105 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.716 120.665 119.800 0.248 0.000 2.084 61 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 61 Q C 2.075 178.116 176.000 0.069 0.000 0.978 61 Q CA 1.968 57.913 55.803 0.236 0.000 0.844 61 Q CB -0.225 28.675 28.738 0.269 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.418 114.114 114.554 -0.036 0.000 2.746 62 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 62 T C 1.716 176.354 174.700 -0.104 0.000 1.039 62 T CA 1.699 63.737 62.100 -0.104 0.000 1.142 62 T CB -0.577 68.160 68.868 -0.219 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.938 116.418 114.554 -0.122 0.000 2.746 63 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 63 T C 1.968 176.674 174.700 0.010 0.000 1.039 63 T CA 0.853 62.920 62.100 -0.055 0.000 1.142 63 T CB -0.391 68.485 68.868 0.013 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.511 122.109 120.570 0.047 0.000 2.179 64 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 64 I C 2.339 178.460 176.117 0.006 0.000 1.088 64 I CA 0.985 62.307 61.300 0.037 0.000 1.357 64 I CB -0.322 37.708 38.000 0.051 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.037 119.738 118.700 0.002 0.000 2.142 65 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 65 N C 1.552 177.054 175.510 -0.014 0.000 1.023 65 N CA 1.255 54.300 53.050 -0.009 0.000 0.852 65 N CB -0.689 37.793 38.487 -0.009 0.000 0.998 65 N HN 0.315 nan 8.380 nan 0.000 0.424 66 N N 0.414 119.103 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 66 N C 1.785 177.290 175.510 -0.009 0.000 1.019 66 N CA 0.433 53.472 53.050 -0.019 0.000 0.856 66 N CB -0.498 37.969 38.487 -0.032 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.986 120.898 119.914 -0.004 0.000 2.307 67 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 67 V C 2.272 178.364 176.094 -0.004 0.000 1.045 67 V CA 1.499 63.800 62.300 0.002 0.000 1.024 67 V CB -0.351 31.478 31.823 0.009 0.000 0.651 67 V HN 0.219 nan 8.190 nan 0.000 0.449 68 R N -0.442 120.052 120.500 -0.010 0.000 2.081 68 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 68 R C 2.463 178.755 176.300 -0.014 0.000 1.131 68 R CA 1.735 57.825 56.100 -0.017 0.000 0.960 68 R CB -0.347 29.939 30.300 -0.024 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.073 119.866 119.800 -0.012 0.000 2.084 69 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 69 Q C 1.999 177.996 176.000 -0.005 0.000 0.978 69 Q CA 1.639 57.437 55.803 -0.009 0.000 0.844 69 Q CB -0.045 28.687 28.738 -0.010 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 A N 0.690 123.508 122.820 -0.002 0.000 1.898 70 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 70 A C 2.255 179.842 177.584 0.006 0.000 1.181 70 A CA 1.619 53.658 52.037 0.003 0.000 0.620 70 A CB -0.875 18.128 19.000 0.006 0.000 0.819 70 A HN 0.537 nan 8.150 nan 0.000 0.442 71 A N -0.133 122.690 122.820 0.004 0.000 1.902 71 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 71 A C 2.496 180.081 177.584 0.003 0.000 1.181 71 A CA 2.035 54.075 52.037 0.005 0.000 0.623 71 A CB -0.984 18.015 19.000 -0.000 0.000 0.818 71 A HN 1.036 nan 8.150 nan 0.000 0.443 72 A N -0.332 122.485 122.820 -0.004 0.000 1.902 72 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.002 0.000 1.181 72 A CA 1.699 53.733 52.037 -0.005 0.000 0.623 72 A CB -0.521 18.472 19.000 -0.011 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.745 119.457 120.200 0.003 0.000 2.204 73 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 73 E C 1.244 177.851 176.600 0.011 0.000 0.990 73 E CA 0.714 57.118 56.400 0.006 0.000 0.821 73 E CB -0.088 29.615 29.700 0.005 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.834 120.398 121.223 0.014 0.000 2.693 74 L HA 0.238 4.578 4.340 -0.000 0.000 0.235 74 L C 0.869 177.755 176.870 0.027 0.000 1.127 74 L CA -0.008 54.845 54.840 0.021 0.000 0.914 74 L CB 0.576 42.648 42.059 0.023 0.000 1.193 74 L HN 0.168 nan 8.230 nan 0.000 0.502 75 G N 1.691 110.506 108.800 0.024 0.000 2.338 75 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.296 75 G C -0.046 174.879 174.900 0.041 0.000 1.040 75 G CA 0.508 45.627 45.100 0.031 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.844 116.089 119.914 0.031 0.000 3.130 76 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 76 V C -0.335 175.769 176.094 0.017 0.000 1.158 76 V CA -1.959 60.364 62.300 0.038 0.000 1.029 76 V CB 2.249 34.099 31.823 0.046 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.136 120.846 118.700 0.016 0.000 2.424 77 N HA 0.596 5.336 4.740 -0.000 0.000 0.271 77 N C -1.381 174.133 175.510 0.007 0.000 0.985 77 N CA -0.326 52.721 53.050 -0.005 0.000 0.921 77 N CB 1.996 40.472 38.487 -0.019 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.578 122.149 120.570 0.001 0.000 2.406 78 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 78 I C 0.574 176.690 176.117 -0.000 0.000 0.999 78 I CA -1.069 60.237 61.300 0.010 0.000 1.124 78 I CB 1.088 39.097 38.000 0.015 0.000 1.289 78 I HN 0.379 nan 8.210 nan 0.000 0.441 79 A N 7.584 130.408 122.820 0.006 0.000 2.445 79 A HA 0.552 4.872 4.320 -0.000 0.000 0.242 79 A C -0.086 177.486 177.584 -0.019 0.000 1.075 79 A CA 0.008 52.041 52.037 -0.007 0.000 0.777 79 A CB 0.206 19.210 19.000 0.008 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.429 121.971 120.570 -0.047 0.000 2.406 80 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 80 I C 0.398 176.433 176.117 -0.137 0.000 0.999 80 I CA -0.131 61.131 61.300 -0.063 0.000 1.124 80 I CB 1.842 39.814 38.000 -0.046 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.360 130.056 122.820 -0.207 0.000 2.342 81 A HA 0.710 5.030 4.320 -0.000 0.000 0.323 81 A C -1.079 176.280 177.584 -0.375 0.000 1.125 81 A CA -0.525 51.240 52.037 -0.453 0.000 0.785 81 A CB 1.319 19.772 19.000 -0.912 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.473 123.468 121.223 -0.380 0.000 2.280 82 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 82 L C -0.928 175.781 176.870 -0.268 0.000 1.023 82 L CA -0.524 54.131 54.840 -0.309 0.000 0.819 82 L CB 0.963 42.790 42.059 -0.388 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.288 124.626 120.400 -0.103 0.000 2.456 83 D HA 0.125 4.765 4.640 -0.000 0.000 0.219 83 D C 0.009 176.362 176.300 0.089 0.000 1.126 83 D CA -0.152 53.895 54.000 0.080 0.000 0.890 83 D CB 1.090 42.019 40.800 0.215 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.596 115.169 114.554 0.032 0.000 2.900 84 T HA 0.044 4.394 4.350 -0.000 0.000 0.307 84 T C 1.323 176.081 174.700 0.098 0.000 1.065 84 T CA -0.377 61.748 62.100 0.040 0.000 1.105 84 T CB 1.951 70.823 68.868 0.006 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.936 122.402 120.400 0.111 0.000 2.025 85 K HA 0.158 4.478 4.320 -0.000 0.000 0.207 85 K C 1.181 177.794 176.600 0.022 0.000 1.049 85 K CA 1.097 57.414 56.287 0.049 0.000 0.933 85 K CB -1.006 31.519 32.500 0.043 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.862 109.686 108.800 0.041 0.000 2.829 86 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.628 86 G C -2.705 172.202 174.900 0.012 0.000 1.412 86 G CA -0.465 44.661 45.100 0.044 0.000 0.864 86 G HN 0.219 nan 8.290 nan 0.000 0.544 87 P HA 0.316 nan 4.420 nan 0.000 0.268 87 P C -0.285 176.948 177.300 -0.111 0.000 1.204 87 P CA 0.521 63.622 63.100 0.001 0.000 0.768 87 P CB 0.854 32.599 31.700 0.075 0.000 0.842 88 E N 1.930 122.069 120.200 -0.100 0.000 2.288 88 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 88 E C -0.442 176.093 176.600 -0.109 0.000 0.885 88 E CA -0.882 55.434 56.400 -0.141 0.000 0.767 88 E CB 1.932 31.578 29.700 -0.089 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.615 123.108 120.570 -0.129 0.000 2.336 89 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 89 I C 0.076 176.183 176.117 -0.017 0.000 0.991 89 I CA -0.462 60.795 61.300 -0.071 0.000 1.227 89 I CB 0.788 38.733 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.142 123.650 120.500 0.013 0.000 2.795 90 R HA 0.469 4.809 4.340 -0.000 0.000 0.275 90 R C -0.311 176.026 176.300 0.061 0.000 0.981 90 R CA -0.751 55.376 56.100 0.046 0.000 0.917 90 R CB 2.544 32.873 30.300 0.048 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.123 113.504 114.554 0.120 0.000 2.766 91 T HA 0.290 4.640 4.350 -0.000 0.000 0.295 91 T C 0.920 175.692 174.700 0.119 0.000 1.024 91 T CA -0.324 61.877 62.100 0.168 0.000 1.018 91 T CB 1.030 70.057 68.868 0.265 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.017 108.876 108.800 0.154 0.000 2.504 92 G HA2 0.441 4.401 3.960 -0.000 0.000 0.257 92 G HA3 0.441 4.401 3.960 -0.000 0.000 0.257 92 G C -0.383 174.364 174.900 -0.256 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.875 nan 8.290 nan 0.000 0.550 93 Q N -0.805 118.848 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 -0.000 0.000 0.242 93 Q C -1.345 174.348 176.000 -0.513 0.000 0.932 93 Q CA 0.016 55.649 55.803 -0.284 0.000 0.891 93 Q CB 1.596 30.275 28.738 -0.098 0.000 1.222 93 Q HN 0.339 nan 8.270 nan 0.000 0.453 94 F N -0.301 119.669 119.950 0.033 0.000 2.458 94 F HA 0.301 4.828 4.527 -0.000 0.000 0.330 94 F C 0.214 176.028 175.800 0.024 0.000 1.082 94 F CA -1.195 56.821 58.000 0.026 0.000 0.995 94 F CB 0.959 39.935 39.000 -0.039 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.052 122.096 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 95 V C 0.969 177.127 176.094 0.107 0.000 1.046 95 V CA 1.049 63.425 62.300 0.126 0.000 1.126 95 V CB 0.369 32.258 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.581 112.422 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.257 96 G C 1.193 176.123 174.900 0.050 0.000 0.983 96 G CA 0.692 45.821 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.116 107.730 108.800 0.077 0.000 2.284 97 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.261 97 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.261 97 G C 0.152 175.119 174.900 0.112 0.000 0.997 97 G CA 1.351 46.500 45.100 0.082 0.000 0.621 97 G HN 1.740 nan 8.290 nan 0.000 0.534 98 D N -0.718 119.733 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 -0.000 0.000 0.257 98 D C -0.564 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.529 54.000 -0.029 0.000 0.914 98 D CB 1.508 42.271 40.800 -0.062 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.007 123.574 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 -0.000 0.000 0.289 99 A C -1.557 175.772 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.118 52.037 -0.491 0.000 0.761 99 A CB 1.324 19.782 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.625 124.390 119.914 -0.248 0.000 2.322 100 V HA 0.233 4.353 4.120 -0.000 0.000 0.258 100 V C -0.042 175.968 176.094 -0.140 0.000 1.074 100 V CA -0.136 62.055 62.300 -0.181 0.000 0.909 100 V CB 0.479 32.235 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.725 124.234 119.600 -0.152 0.000 2.108 101 M HA 0.393 4.873 4.480 -0.000 0.000 0.347 101 M C 0.276 176.558 176.300 -0.031 0.000 1.326 101 M CA 0.222 55.473 55.300 -0.081 0.000 1.126 101 M CB 0.379 32.934 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.230 122.422 120.200 -0.014 0.000 2.248 102 E HA 0.391 4.741 4.350 -0.000 0.000 0.272 102 E C -0.188 176.416 176.600 0.007 0.000 1.008 102 E CA -0.895 55.503 56.400 -0.003 0.000 0.856 102 E CB 2.019 31.716 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.537 121.043 120.500 0.009 0.000 2.537 103 R HA 0.123 4.463 4.340 -0.000 0.000 0.280 103 R C 0.764 177.070 176.300 0.010 0.000 1.058 103 R CA 1.332 57.438 56.100 0.011 0.000 1.057 103 R CB 0.046 30.350 30.300 0.008 0.000 0.973 103 R HN 0.857 nan 8.270 nan 0.000 0.438 104 G N 2.177 110.985 108.800 0.012 0.000 2.268 104 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.240 104 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.240 104 G C 0.180 175.082 174.900 0.004 0.000 1.010 104 G CA 0.119 45.225 45.100 0.009 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.388 123.211 122.820 0.006 0.000 2.466 105 A HA 0.584 4.904 4.320 -0.000 0.000 0.238 105 A C 0.697 178.273 177.584 -0.014 0.000 1.074 105 A CA 1.498 53.538 52.037 0.004 0.000 0.774 105 A CB 0.223 19.231 19.000 0.012 0.000 1.015 105 A HN 0.848 nan 8.150 nan 0.000 0.498 106 T N 1.201 115.739 114.554 -0.027 0.000 2.799 106 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 106 T C 0.070 174.702 174.700 -0.113 0.000 0.973 106 T CA 0.118 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.165 68.968 68.868 -0.108 0.000 0.932 106 T HN 1.183 nan 8.240 nan 0.000 0.469 107 C N 2.546 121.716 119.300 -0.217 0.000 3.154 107 C HA 0.859 5.319 4.460 -0.000 0.000 0.312 107 C C -1.748 172.969 174.990 -0.455 0.000 1.349 107 C CA -1.227 57.703 59.018 -0.146 0.000 1.518 107 C CB 0.322 28.123 27.740 0.102 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.876 121.150 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 108 Y C 0.298 176.006 175.900 -0.319 0.000 0.965 108 Y CA -0.689 57.322 58.100 -0.148 0.000 1.091 108 Y CB 2.064 40.442 38.460 -0.136 0.000 1.182 108 Y HN 0.827 nan 8.280 nan 0.000 0.450 109 V N 0.499 120.250 119.914 -0.272 0.000 2.417 109 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 109 V C -0.484 175.453 176.094 -0.262 0.000 1.024 109 V CA -0.274 61.734 62.300 -0.488 0.000 0.861 109 V CB 1.433 32.941 31.823 -0.524 0.000 0.985 109 V HN 0.772 nan 8.190 nan 0.000 0.436 110 T N 2.569 116.978 114.554 -0.242 0.000 2.907 110 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 110 T C 0.788 175.470 174.700 -0.031 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.870 70.637 68.868 -0.168 0.000 1.084 110 T HN 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.018 114.575 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 -0.000 0.000 0.253 111 T C 0.365 175.243 174.700 0.295 0.000 1.047 111 T CA -0.371 61.769 62.100 0.066 0.000 0.944 111 T CB -0.150 68.698 68.868 -0.034 0.000 1.016 111 T HN 0.524 nan 8.240 nan 0.000 0.544 112 D N 3.707 124.263 120.400 0.259 0.000 2.412 112 D HA 0.095 4.735 4.640 -0.000 0.000 0.257 112 D C -1.028 175.448 176.300 0.294 0.000 1.217 112 D CA -2.169 51.988 54.000 0.261 0.000 0.897 112 D CB 1.522 42.471 40.800 0.248 0.000 1.132 112 D HN 0.104 nan 8.370 nan 0.000 0.493 113 P HA -0.081 nan 4.420 nan 0.000 0.223 113 P C 1.088 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.580 63.594 63.100 -0.143 0.000 0.787 113 P CB 0.078 31.757 31.700 -0.036 0.000 0.788 114 A N -0.348 122.434 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.133 4.320 -0.000 0.000 0.223 114 A C 1.639 179.007 177.584 -0.360 0.000 1.169 114 A CA 1.469 53.398 52.037 -0.181 0.000 0.655 114 A CB -1.821 17.086 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.151 118.705 119.950 -0.157 0.000 2.693 115 F HA 0.343 4.870 4.527 -0.000 0.000 0.303 115 F C 2.195 177.884 175.800 -0.186 0.000 1.097 115 F CA 0.234 58.174 58.000 -0.099 0.000 1.330 115 F CB 0.072 39.093 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.266 122.879 122.820 -0.346 0.000 2.015 116 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 116 A C 1.477 178.969 177.584 -0.152 0.000 1.163 116 A CA 1.934 53.724 52.037 -0.413 0.000 0.646 116 A CB -0.498 18.134 19.000 -0.613 0.000 0.806 116 A HN 0.391 nan 8.150 nan 0.000 0.448 117 D N -1.459 118.860 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 -0.000 0.000 0.231 117 D C 0.380 176.647 176.300 -0.054 0.000 1.229 117 D CA 0.045 53.992 54.000 -0.088 0.000 0.828 117 D CB -0.247 40.501 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.385 120.003 120.400 -0.019 0.000 3.147 118 K HA 0.382 4.702 4.320 -0.000 0.000 0.190 118 K C 0.434 177.159 176.600 0.209 0.000 1.094 118 K CA -0.741 55.572 56.287 0.045 0.000 1.024 118 K CB 0.402 32.871 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.113 110.036 108.800 0.204 0.000 2.667 119 G HA2 0.403 4.363 3.960 -0.000 0.000 0.250 119 G HA3 0.403 4.363 3.960 -0.000 0.000 0.250 119 G C -0.149 175.023 174.900 0.453 0.000 1.212 119 G CA 0.350 45.675 45.100 0.374 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.223 111.655 114.554 0.540 0.000 2.762 120 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 120 T C 1.083 175.985 174.700 0.337 0.000 1.299 120 T CA -0.160 62.165 62.100 0.375 0.000 1.005 120 T CB 1.580 70.597 68.868 0.248 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.226 120.708 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 121 K C 0.925 177.660 176.600 0.224 0.000 1.047 121 K CA 1.944 58.283 56.287 0.087 0.000 0.935 121 K CB -0.383 32.114 32.500 -0.004 0.000 0.728 121 K HN 0.488 nan 8.250 nan 0.000 0.452 122 D N 0.930 121.473 120.400 0.238 0.000 2.123 122 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 122 D C 0.280 176.774 176.300 0.323 0.000 0.976 122 D CA 1.183 55.335 54.000 0.252 0.000 0.831 122 D CB 0.204 41.126 40.800 0.203 0.000 0.974 122 D HN 0.282 nan 8.370 nan 0.000 0.469 123 K N -0.309 120.298 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 -0.000 0.000 0.252 123 K C -1.750 175.070 176.600 0.368 0.000 0.956 123 K CA -0.571 55.862 56.287 0.243 0.000 0.822 123 K CB 1.177 33.689 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.927 120.978 119.950 0.169 0.000 2.715 124 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 124 F C -1.777 174.136 175.800 0.187 0.000 1.141 124 F CA -1.316 56.810 58.000 0.211 0.000 0.950 124 F CB 0.606 39.804 39.000 0.329 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.149 122.566 120.300 0.195 0.000 2.323 125 Y HA 0.740 5.290 4.550 -0.000 0.000 0.331 125 Y C -1.042 174.937 175.900 0.131 0.000 1.092 125 Y CA -1.365 56.788 58.100 0.088 0.000 1.150 125 Y CB 1.050 39.585 38.460 0.125 0.000 1.200 125 Y HN 0.610 nan 8.280 nan 0.000 0.472 126 I N 5.734 126.053 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 126 I C -0.220 175.411 176.117 -0.810 0.000 1.001 126 I CA -0.707 60.365 61.300 -0.380 0.000 1.119 126 I CB 1.770 39.685 38.000 -0.141 0.000 1.289 126 I HN 0.703 nan 8.210 nan 0.000 0.438 127 D N 4.833 124.889 120.400 -0.573 0.000 2.319 127 D HA -0.140 4.500 4.640 -0.000 0.000 0.230 127 D C -0.074 176.187 176.300 -0.065 0.000 1.094 127 D CA 0.089 53.808 54.000 -0.469 0.000 0.856 127 D CB -0.079 40.703 40.800 -0.030 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.067 122.258 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 -0.000 0.000 0.344 128 Y C 1.021 176.887 175.900 -0.057 0.000 0.982 128 Y CA -1.116 56.942 58.100 -0.070 0.000 1.234 128 Y CB 0.976 39.410 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.057 122.809 119.800 -0.080 0.000 2.291 129 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 129 Q C 0.584 176.395 176.000 -0.315 0.000 0.976 129 Q CA 1.004 56.721 55.803 -0.142 0.000 0.875 129 Q CB 0.086 28.811 28.738 -0.022 0.000 0.927 129 Q HN 0.680 nan 8.270 nan 0.000 0.450 130 N N 0.547 118.846 118.700 -0.668 0.000 2.370 130 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 130 N C 1.402 176.461 175.510 -0.751 0.000 1.156 130 N CA -0.051 52.594 53.050 -0.676 0.000 0.839 130 N CB 0.071 38.206 38.487 -0.587 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.695 121.499 121.223 -0.697 0.000 1.997 131 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 131 L C 1.960 178.754 176.870 -0.126 0.000 1.074 131 L CA 1.773 56.431 54.840 -0.304 0.000 0.763 131 L CB -0.870 41.112 42.059 -0.129 0.000 0.890 131 L HN 0.045 nan 8.230 nan 0.000 0.434 132 S N -0.754 114.891 115.700 -0.091 0.000 2.382 132 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 132 S C 1.809 176.428 174.600 0.032 0.000 1.027 132 S CA 1.438 59.664 58.200 0.044 0.000 0.991 132 S CB -0.261 62.960 63.200 0.034 0.000 0.823 132 S HN 0.489 nan 8.310 nan 0.000 0.469 133 K N 0.541 120.899 120.400 -0.071 0.000 2.211 133 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 133 K C 1.718 178.307 176.600 -0.019 0.000 1.050 133 K CA 0.825 57.073 56.287 -0.065 0.000 0.945 133 K CB -0.096 32.352 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.963 120.869 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 134 V C 0.785 176.903 176.094 0.041 0.000 1.090 134 V CA 0.511 62.833 62.300 0.036 0.000 1.101 134 V CB 0.602 32.490 31.823 0.107 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.661 120.601 119.914 0.044 0.000 2.713 135 V HA 0.475 4.595 4.120 -0.000 0.000 0.307 135 V C 0.026 176.141 176.094 0.035 0.000 1.052 135 V CA -0.651 61.660 62.300 0.018 0.000 0.967 135 V CB 1.725 33.541 31.823 -0.011 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.633 123.121 120.500 -0.021 0.000 2.888 136 R HA 0.499 4.839 4.340 -0.000 0.000 0.266 136 R C -2.824 173.406 176.300 -0.117 0.000 1.020 136 R CA -2.123 53.963 56.100 -0.022 0.000 0.963 136 R CB 1.368 31.667 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.076 nan 4.420 nan 0.000 0.260 137 P C 0.535 177.742 177.300 -0.155 0.000 1.172 137 P CA 1.398 64.407 63.100 -0.151 0.000 0.760 137 P CB 0.445 32.085 31.700 -0.101 0.000 0.773 138 G N 2.569 111.238 108.800 -0.218 0.000 2.349 138 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.213 138 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.213 138 G C 0.473 175.088 174.900 -0.474 0.000 1.044 138 G CA -0.464 44.464 45.100 -0.286 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.604 119.105 118.700 -0.332 0.000 2.374 139 N HA 0.388 5.128 4.740 -0.000 0.000 0.241 139 N C -0.459 174.803 175.510 -0.413 0.000 1.262 139 N CA 0.502 53.365 53.050 -0.311 0.000 0.880 139 N CB 0.051 38.446 38.487 -0.153 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.342 120.603 120.300 -0.065 0.000 2.420 140 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 140 Y C 0.377 176.223 175.900 -0.089 0.000 1.094 140 Y CA -0.540 57.537 58.100 -0.038 0.000 1.126 140 Y CB 1.172 39.630 38.460 -0.003 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.883 124.565 120.570 0.186 0.000 2.439 141 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 141 I C -1.335 174.968 176.117 0.309 0.000 1.023 141 I CA -0.858 60.525 61.300 0.138 0.000 1.100 141 I CB 0.750 38.814 38.000 0.106 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.672 127.038 120.300 0.110 0.000 2.313 142 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 142 Y C 0.256 176.214 175.900 0.097 0.000 1.071 142 Y CA -1.264 56.889 58.100 0.089 0.000 1.169 142 Y CB 1.018 39.513 38.460 0.058 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.555 123.278 120.570 0.254 0.000 2.582 143 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 143 I C -0.544 175.662 176.117 0.149 0.000 1.066 143 I CA -0.838 60.581 61.300 0.200 0.000 1.053 143 I CB 1.999 40.132 38.000 0.222 0.000 1.241 143 I HN 0.540 nan 8.210 nan 0.000 0.421 144 D N 4.782 125.262 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 144 D C -0.071 176.274 176.300 0.075 0.000 1.103 144 D CA 1.077 55.146 54.000 0.115 0.000 0.710 144 D CB -0.643 40.258 40.800 0.168 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.899 118.540 120.400 0.066 0.000 3.059 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 145 D C 1.107 177.410 176.300 0.004 0.000 1.079 145 D CA 1.848 55.870 54.000 0.037 0.000 0.986 145 D CB -1.481 39.331 40.800 0.019 0.000 1.090 145 D HN 1.234 nan 8.370 nan 0.000 0.428 146 G N 0.210 109.019 108.800 0.015 0.000 2.143 146 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.249 146 G C 1.149 175.853 174.900 -0.326 0.000 0.981 146 G CA 0.498 45.489 45.100 -0.182 0.000 0.665 146 G HN 0.513 nan 8.290 nan 0.000 0.528 147 I N -0.753 119.709 120.570 -0.180 0.000 2.286 147 I HA 0.088 4.258 4.170 -0.000 0.000 0.245 147 I C 1.381 177.359 176.117 -0.231 0.000 1.104 147 I CA 0.722 61.861 61.300 -0.268 0.000 1.397 147 I CB -0.013 37.765 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.884 123.075 121.223 -0.053 0.000 2.264 148 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 148 L C -0.555 176.340 176.870 0.041 0.000 1.044 148 L CA 0.116 54.980 54.840 0.040 0.000 0.807 148 L CB 0.713 42.863 42.059 0.152 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.751 127.338 120.570 0.029 0.000 2.359 149 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 149 I C -0.606 175.625 176.117 0.190 0.000 1.018 149 I CA -0.424 60.951 61.300 0.125 0.000 1.173 149 I CB 1.027 39.033 38.000 0.011 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.043 127.410 121.223 0.240 0.000 2.357 150 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 150 L C -0.063 176.936 176.870 0.215 0.000 1.080 150 L CA -0.520 54.429 54.840 0.183 0.000 0.803 150 L CB 1.272 43.423 42.059 0.152 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.454 121.328 119.800 0.123 0.000 2.316 151 Q HA 0.406 4.746 4.340 -0.000 0.000 0.264 151 Q C -1.248 174.690 176.000 -0.103 0.000 0.987 151 Q CA -0.754 55.046 55.803 -0.006 0.000 0.852 151 Q CB 2.307 31.018 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.010 124.822 119.914 -0.170 0.000 2.479 152 V HA -0.026 4.094 4.120 -0.000 0.000 0.281 152 V C 0.655 176.633 176.094 -0.194 0.000 1.031 152 V CA 0.177 62.366 62.300 -0.186 0.000 1.038 152 V CB 1.127 32.829 31.823 -0.202 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.000 122.693 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 -0.000 0.000 0.208 153 Q C 0.676 176.587 176.000 -0.149 0.000 0.935 153 Q CA 0.819 56.535 55.803 -0.145 0.000 0.891 153 Q CB 0.683 29.352 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.955 114.635 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 154 S C -1.286 173.169 174.600 -0.243 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.697 63.867 63.200 -0.050 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.060 120.121 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 -0.000 0.000 0.273 155 H C 1.110 176.445 175.328 0.011 0.000 1.157 155 H CA -0.165 55.877 56.048 -0.011 0.000 1.402 155 H CB 1.140 30.889 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.672 122.941 120.200 0.115 0.000 2.070 156 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 156 E C 0.173 176.809 176.600 0.060 0.000 1.004 156 E CA 2.111 58.572 56.400 0.101 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.909 117.528 120.400 0.062 0.000 2.921 157 D HA 0.135 4.775 4.640 -0.000 0.000 0.329 157 D C 0.245 176.562 176.300 0.029 0.000 1.293 157 D CA -0.567 53.452 54.000 0.031 0.000 0.964 157 D CB -0.301 40.498 40.800 -0.001 0.000 1.435 157 D HN -0.048 nan 8.370 nan 0.000 0.548 158 E N -1.114 119.081 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 158 E C 0.675 177.263 176.600 -0.020 0.000 1.024 158 E CA 0.858 57.238 56.400 -0.034 0.000 0.861 158 E CB 0.111 29.784 29.700 -0.045 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.882 118.917 119.800 -0.001 0.000 2.140 159 Q HA 0.127 4.467 4.340 -0.000 0.000 0.227 159 Q C -0.546 175.449 176.000 -0.008 0.000 0.798 159 Q CA 0.130 55.931 55.803 -0.003 0.000 0.987 159 Q CB 1.860 30.603 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.831 115.391 114.554 0.010 0.000 2.916 160 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 160 T C -0.944 173.778 174.700 0.037 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.507 70.357 68.868 -0.029 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.336 123.552 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 161 L C 0.479 177.301 176.870 -0.079 0.000 1.014 161 L CA -0.879 53.919 54.840 -0.070 0.000 0.815 161 L CB 1.690 43.666 42.059 -0.140 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.606 122.748 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 162 E C -1.381 175.040 176.600 -0.299 0.000 1.037 162 E CA -0.456 55.757 56.400 -0.312 0.000 0.854 162 E CB 1.054 30.665 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.283 122.369 119.300 -0.356 0.000 2.614 163 C HA 0.451 4.911 4.460 -0.000 0.000 0.320 163 C C -0.005 174.883 174.990 -0.169 0.000 1.200 163 C CA -0.651 58.245 59.018 -0.204 0.000 1.700 163 C CB 1.693 29.353 27.740 -0.133 0.000 2.275 163 C HN 0.723 nan 8.230 nan 0.000 0.492 164 T N 1.811 116.309 114.554 -0.092 0.000 2.845 164 T HA 0.358 4.708 4.350 -0.000 0.000 0.288 164 T C -0.097 174.607 174.700 0.006 0.000 0.980 164 T CA -0.205 61.869 62.100 -0.044 0.000 1.071 164 T CB 0.863 69.718 68.868 -0.021 0.000 0.941 164 T HN 0.447 nan 8.240 nan 0.000 0.487 165 V N 4.349 124.272 119.914 0.016 0.000 2.389 165 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 165 V C 1.783 177.905 176.094 0.046 0.000 1.049 165 V CA -0.035 62.291 62.300 0.044 0.000 0.932 165 V CB 0.573 32.418 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.932 115.527 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 166 T C 0.604 175.321 174.700 0.027 0.000 1.105 166 T CA 0.359 62.496 62.100 0.061 0.000 1.104 166 T CB -0.082 68.847 68.868 0.101 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.102 118.610 118.700 0.020 0.000 2.484 167 N HA 0.238 4.978 4.740 -0.000 0.000 0.269 167 N C -1.785 173.736 175.510 0.018 0.000 1.237 167 N CA -0.615 52.435 53.050 0.001 0.000 0.838 167 N CB 1.618 40.084 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.285 115.996 115.700 0.018 0.000 2.565 168 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 168 S C -0.878 173.786 174.600 0.107 0.000 1.326 168 S CA 0.146 58.369 58.200 0.038 0.000 1.045 168 S CB -0.286 62.926 63.200 0.020 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.267 119.303 119.070 -0.057 0.000 3.136 169 H HA 0.220 4.776 4.556 -0.000 0.000 0.313 169 H C -1.098 174.172 175.328 -0.097 0.000 1.103 169 H CA -0.367 55.640 56.048 -0.068 0.000 1.437 169 H CB 0.407 30.130 29.762 -0.064 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.977 120.254 114.554 -0.460 0.000 2.832 170 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 170 T C 0.387 174.696 174.700 -0.651 0.000 0.968 170 T CA -0.349 61.484 62.100 -0.445 0.000 1.107 170 T CB -0.224 68.466 68.868 -0.296 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.516 120.787 120.570 -0.499 0.000 2.465 171 I HA 0.710 4.880 4.170 -0.000 0.000 0.291 171 I C 0.317 176.230 176.117 -0.340 0.000 1.014 171 I CA -0.900 60.155 61.300 -0.408 0.000 1.093 171 I CB 2.037 39.838 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.683 118.308 115.700 -0.125 0.000 2.666 172 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 172 S C -0.284 174.459 174.600 0.239 0.000 1.149 172 S CA -0.784 57.428 58.200 0.021 0.000 1.020 172 S CB 0.578 63.784 63.200 0.010 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.057 121.601 120.400 0.239 0.000 2.488 173 D HA 0.162 4.802 4.640 -0.000 0.000 0.238 173 D C 0.206 176.579 176.300 0.123 0.000 1.138 173 D CA 0.798 54.908 54.000 0.184 0.000 0.873 173 D CB -0.144 40.707 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.250 120.797 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 -0.000 0.000 0.263 174 R C -0.211 176.144 176.300 0.092 0.000 1.053 174 R CA 0.275 56.417 56.100 0.070 0.000 0.705 174 R CB -1.243 29.085 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.241 120.819 120.500 0.129 0.000 2.615 175 R HA 0.317 4.657 4.340 -0.000 0.000 0.270 175 R C 1.016 177.377 176.300 0.101 0.000 1.081 175 R CA 0.848 57.016 56.100 0.113 0.000 1.154 175 R CB 0.633 31.007 30.300 0.125 0.000 1.063 175 R HN 0.321 nan 8.270 nan 0.000 0.519 176 G N 0.427 109.273 108.800 0.077 0.000 2.467 176 G HA2 0.407 4.367 3.960 -0.000 0.000 0.257 176 G HA3 0.407 4.367 3.960 -0.000 0.000 0.257 176 G C -0.859 174.090 174.900 0.081 0.000 1.227 176 G CA -0.325 44.806 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.325 120.277 119.914 0.063 0.000 2.864 177 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 177 V C -0.483 175.646 176.094 0.059 0.000 1.073 177 V CA -1.303 61.056 62.300 0.099 0.000 0.956 177 V CB 2.017 33.914 31.823 0.124 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.733 121.491 118.700 0.097 0.000 2.469 178 N HA 0.665 5.405 4.740 -0.000 0.000 0.286 178 N C -1.876 173.621 175.510 -0.022 0.000 1.275 178 N CA -0.567 52.507 53.050 0.040 0.000 0.790 178 N CB 2.114 40.645 38.487 0.074 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.083 123.276 121.223 -0.050 0.000 2.480 179 L HA 0.329 4.669 4.340 -0.000 0.000 0.253 179 L C -1.825 174.981 176.870 -0.107 0.000 1.324 179 L CA -1.534 53.263 54.840 -0.071 0.000 0.916 179 L CB 1.008 43.081 42.059 0.023 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.017 nan 4.420 nan 0.000 0.223 180 P C 1.091 178.312 177.300 -0.132 0.000 1.151 180 P CA 0.791 63.793 63.100 -0.164 0.000 0.787 180 P CB 0.509 32.056 31.700 -0.254 0.000 0.788 181 G N -1.588 107.137 108.800 -0.124 0.000 3.707 181 G HA2 0.254 4.214 3.960 -0.000 0.000 0.286 181 G HA3 0.254 4.214 3.960 -0.000 0.000 0.286 181 G C -0.449 174.371 174.900 -0.133 0.000 1.112 181 G CA -0.015 44.996 45.100 -0.148 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.636 119.877 119.300 -0.099 0.000 2.547 182 C HA 0.410 4.870 4.460 -0.000 0.000 0.313 182 C C -0.938 174.047 174.990 -0.010 0.000 1.191 182 C CA -1.257 57.740 59.018 -0.034 0.000 1.474 182 C CB 1.877 29.626 27.740 0.014 0.000 2.081 182 C HN 0.372 nan 8.230 nan 0.000 0.476 183 D N 2.756 123.162 120.400 0.008 0.000 2.422 183 D HA 0.205 4.845 4.640 -0.000 0.000 0.227 183 D C 0.026 176.364 176.300 0.063 0.000 1.190 183 D CA 0.245 54.258 54.000 0.022 0.000 0.905 183 D CB 1.011 41.821 40.800 0.017 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.970 122.913 119.914 0.049 0.000 2.555 184 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 184 V C 0.852 176.975 176.094 0.049 0.000 1.044 184 V CA -0.137 62.204 62.300 0.068 0.000 1.026 184 V CB 1.282 33.132 31.823 0.046 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.441 123.938 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 -0.000 0.000 0.269 185 D C 0.156 176.544 176.300 0.148 0.000 1.319 185 D CA -0.424 53.655 54.000 0.131 0.000 0.826 185 D CB -0.199 40.685 40.800 0.140 0.000 1.086 185 D HN 0.362 nan 8.370 nan 0.000 0.481 186 L N 0.471 121.748 121.223 0.090 0.000 2.529 186 L HA 0.166 4.506 4.340 -0.000 0.000 0.287 186 L C -1.605 175.313 176.870 0.080 0.000 1.241 186 L CA -1.223 53.670 54.840 0.089 0.000 0.857 186 L CB -0.260 41.822 42.059 0.038 0.000 1.113 186 L HN -0.022 nan 8.230 nan 0.000 0.504 187 P HA 0.006 nan 4.420 nan 0.000 0.270 187 P C 0.024 177.361 177.300 0.061 0.000 1.223 187 P CA -0.178 62.959 63.100 0.061 0.000 0.785 187 P CB 0.613 32.350 31.700 0.062 0.000 0.923 188 A N 1.389 124.235 122.820 0.044 0.000 1.930 188 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 188 A C 0.808 178.429 177.584 0.061 0.000 1.175 188 A CA 1.426 53.489 52.037 0.044 0.000 0.627 188 A CB -0.492 18.523 19.000 0.024 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.114 121.059 119.914 0.053 0.000 2.483 189 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 189 V C 0.389 176.515 176.094 0.053 0.000 1.027 189 V CA -0.306 62.025 62.300 0.051 0.000 0.855 189 V CB 1.455 33.301 31.823 0.039 0.000 0.995 189 V HN 0.569 nan 8.190 nan 0.000 0.424 190 S N 4.636 120.369 115.700 0.056 0.000 2.617 190 S HA 0.476 4.946 4.470 -0.000 0.000 0.259 190 S C 1.482 176.112 174.600 0.051 0.000 1.301 190 S CA 0.249 58.481 58.200 0.053 0.000 0.984 190 S CB 1.404 64.633 63.200 0.050 0.000 0.954 190 S HN 1.074 nan 8.310 nan 0.000 0.572 191 A N 0.838 123.687 122.820 0.049 0.000 1.930 191 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.054 0.000 1.175 191 A CA 1.615 53.680 52.037 0.048 0.000 0.627 191 A CB -0.899 18.125 19.000 0.041 0.000 0.815 191 A HN 0.917 nan 8.150 nan 0.000 0.443 192 K N -0.393 120.039 120.400 0.054 0.000 2.057 192 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 192 K C 1.240 177.902 176.600 0.105 0.000 1.049 192 K CA 1.663 57.991 56.287 0.069 0.000 0.931 192 K CB -0.259 32.277 32.500 0.060 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.440 193 D N 0.538 120.987 120.400 0.083 0.000 2.123 193 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 193 D C 2.020 178.357 176.300 0.062 0.000 0.992 193 D CA 1.071 55.112 54.000 0.067 0.000 0.833 193 D CB -0.134 40.694 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.156 120.694 120.500 0.063 0.000 2.091 194 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 194 R C 2.191 178.544 176.300 0.088 0.000 1.136 194 R CA 0.764 56.900 56.100 0.061 0.000 0.959 194 R CB -0.150 30.183 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.785 120.772 119.914 0.121 0.000 2.871 195 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 195 V C 1.185 177.445 176.094 0.276 0.000 1.082 195 V CA 1.533 63.947 62.300 0.191 0.000 1.105 195 V CB -0.228 31.693 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.104 120.624 120.400 0.201 0.000 2.137 196 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 196 D C 2.146 178.423 176.300 -0.038 0.000 0.970 196 D CA 0.953 55.026 54.000 0.122 0.000 0.837 196 D CB -0.100 40.734 40.800 0.057 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.399 121.610 121.223 -0.019 0.000 2.046 197 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 197 L C 2.456 179.321 176.870 -0.007 0.000 1.077 197 L CA 0.942 55.757 54.840 -0.041 0.000 0.747 197 L CB -0.266 41.780 42.059 -0.022 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.032 119.861 119.800 0.049 0.000 2.124 198 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 198 Q C 2.005 178.041 176.000 0.060 0.000 0.977 198 Q CA 1.820 57.656 55.803 0.056 0.000 0.850 198 Q CB -0.461 28.330 28.738 0.088 0.000 0.901 198 Q HN 0.448 nan 8.270 nan 0.000 0.429 199 F N -0.369 119.543 119.950 -0.063 0.000 2.134 199 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 199 F C 1.823 177.542 175.800 -0.134 0.000 1.097 199 F CA 1.861 59.791 58.000 -0.118 0.000 1.264 199 F CB -0.590 38.208 39.000 -0.336 0.000 1.001 199 F HN 0.160 nan 8.300 nan 0.000 0.479 200 G N -0.012 108.742 108.800 -0.076 0.000 2.418 200 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 200 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 200 G C 1.701 176.490 174.900 -0.185 0.000 1.158 200 G CA 1.161 46.157 45.100 -0.172 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.702 120.538 119.914 -0.131 0.000 2.343 201 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 201 V C 2.650 178.664 176.094 -0.134 0.000 1.051 201 V CA 2.247 64.482 62.300 -0.107 0.000 1.036 201 V CB -0.566 31.219 31.823 -0.063 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.276 119.824 120.200 -0.168 0.000 2.077 202 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 202 E C 2.039 178.494 176.600 -0.241 0.000 0.989 202 E CA 1.053 57.345 56.400 -0.181 0.000 0.800 202 E CB -0.084 29.506 29.700 -0.183 0.000 0.746 202 E HN 0.488 nan 8.360 nan 0.000 0.452 203 Q N -0.651 118.924 119.800 -0.375 0.000 2.320 203 Q HA 0.111 4.451 4.340 -0.000 0.000 0.201 203 Q C 0.599 176.474 176.000 -0.209 0.000 0.910 203 Q CA 0.575 56.175 55.803 -0.338 0.000 0.946 203 Q CB 0.871 29.294 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.461 110.157 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 204 G C 0.386 175.220 174.900 -0.110 0.000 1.055 204 G CA 0.399 45.426 45.100 -0.121 0.000 0.922 204 G HN 0.376 nan 8.290 nan 0.000 0.503 205 V N -2.699 117.141 119.914 -0.125 0.000 2.843 205 V HA 0.333 4.453 4.120 -0.000 0.000 0.305 205 V C 1.351 177.387 176.094 -0.096 0.000 1.065 205 V CA 0.540 62.773 62.300 -0.111 0.000 1.116 205 V CB 1.008 32.754 31.823 -0.130 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.557 123.904 120.400 -0.088 0.000 2.117 206 D HA 0.013 4.653 4.640 -0.000 0.000 0.198 206 D C 0.798 177.056 176.300 -0.070 0.000 0.982 206 D CA 2.125 56.083 54.000 -0.070 0.000 0.828 206 D CB 0.113 40.881 40.800 -0.054 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.809 118.723 119.600 -0.114 0.000 2.622 207 M HA 0.460 4.940 4.480 -0.000 0.000 0.276 207 M C -1.667 174.520 176.300 -0.187 0.000 1.265 207 M CA -0.914 54.323 55.300 -0.105 0.000 0.850 207 M CB 2.998 35.570 32.600 -0.048 0.000 1.720 207 M HN -0.375 nan 8.290 nan 0.000 0.465 208 I N 2.411 122.923 120.570 -0.097 0.000 2.378 208 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 208 I C -1.326 174.856 176.117 0.108 0.000 0.992 208 I CA -0.375 60.871 61.300 -0.091 0.000 1.154 208 I CB 1.460 39.435 38.000 -0.042 0.000 1.315 208 I HN 0.598 nan 8.210 nan 0.000 0.448 209 F N 4.558 124.498 119.950 -0.017 0.000 2.368 209 F HA 0.427 4.954 4.527 -0.000 0.000 0.362 209 F C 0.868 176.672 175.800 0.006 0.000 1.137 209 F CA -1.446 56.556 58.000 0.004 0.000 1.161 209 F CB 0.720 39.732 39.000 0.019 0.000 1.265 209 F HN 0.455 nan 8.300 nan 0.000 0.530 210 A N 3.147 126.080 122.820 0.189 0.000 2.310 210 A HA 0.500 4.820 4.320 -0.000 0.000 0.300 210 A C 0.510 178.163 177.584 0.115 0.000 1.269 210 A CA -0.351 51.754 52.037 0.114 0.000 0.909 210 A CB -0.101 18.945 19.000 0.077 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.458 117.234 115.700 0.127 0.000 2.579 211 S HA 0.321 4.791 4.470 -0.000 0.000 0.275 211 S C 0.247 174.984 174.600 0.228 0.000 1.345 211 S CA 0.030 58.324 58.200 0.156 0.000 1.031 211 S CB -0.152 63.129 63.200 0.134 0.000 0.892 211 S HN 1.203 nan 8.310 nan 0.000 0.529 212 F N 0.942 120.901 119.950 0.016 0.000 2.943 212 F HA -0.165 4.362 4.527 -0.000 0.000 0.258 212 F C -0.410 175.393 175.800 0.005 0.000 0.995 212 F CA -0.283 57.720 58.000 0.006 0.000 0.896 212 F CB -1.158 37.840 39.000 -0.002 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 4.004 124.561 120.570 -0.021 0.000 2.347 213 I HA 0.041 4.211 4.170 -0.000 0.000 0.294 213 I C 1.551 177.577 176.117 -0.152 0.000 1.090 213 I CA -0.096 61.163 61.300 -0.069 0.000 1.314 213 I CB 0.774 38.762 38.000 -0.020 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.257 124.624 120.500 -0.223 0.000 2.115 214 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 214 R C 0.688 176.925 176.300 -0.106 0.000 1.100 214 R CA 0.466 56.447 56.100 -0.199 0.000 0.980 214 R CB -0.478 29.680 30.300 -0.237 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.235 113.420 115.700 -0.076 0.000 2.596 215 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 215 S C 0.428 175.009 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.826 58.200 -0.047 0.000 0.827 215 S CB 1.763 64.940 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.806 123.611 122.820 -0.024 0.000 1.933 216 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 216 A C 1.949 179.526 177.584 -0.012 0.000 1.175 216 A CA 1.839 53.866 52.037 -0.016 0.000 0.628 216 A CB -1.141 17.850 19.000 -0.015 0.000 0.814 216 A HN 1.007 nan 8.150 nan 0.000 0.444 217 E N -0.425 119.768 120.200 -0.012 0.000 2.110 217 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 217 E C 2.133 178.730 176.600 -0.005 0.000 0.988 217 E CA 1.353 57.748 56.400 -0.007 0.000 0.804 217 E CB -0.224 29.473 29.700 -0.006 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.169 119.964 119.800 -0.010 0.000 2.124 218 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 218 Q C 2.228 178.229 176.000 0.001 0.000 0.977 218 Q CA 1.728 57.527 55.803 -0.006 0.000 0.850 218 Q CB 0.174 28.901 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.144 120.057 119.914 -0.002 0.000 2.343 219 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 219 V C 2.315 178.412 176.094 0.005 0.000 1.051 219 V CA 1.858 64.160 62.300 0.004 0.000 1.036 219 V CB -1.282 30.543 31.823 0.002 0.000 0.654 219 V HN 0.575 nan 8.190 nan 0.000 0.451 220 G N -0.190 108.611 108.800 0.003 0.000 2.422 220 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 220 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 220 G C 1.226 176.130 174.900 0.006 0.000 1.146 220 G CA 1.007 46.109 45.100 0.003 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.256 120.660 120.400 0.007 0.000 2.144 221 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 221 D C 2.755 179.062 176.300 0.011 0.000 0.984 221 D CA 0.641 54.647 54.000 0.010 0.000 0.834 221 D CB -0.332 40.475 40.800 0.013 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.909 120.829 119.914 0.011 0.000 2.343 222 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 222 V C 2.479 178.576 176.094 0.005 0.000 1.051 222 V CA 1.361 63.667 62.300 0.010 0.000 1.036 222 V CB -0.388 31.442 31.823 0.012 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.998 121.501 120.500 0.005 0.000 2.096 223 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 223 R C 2.233 178.535 176.300 0.003 0.000 1.127 223 R CA 1.933 58.035 56.100 0.003 0.000 0.968 223 R CB -0.505 29.798 30.300 0.004 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.800 119.603 120.400 0.005 0.000 2.103 224 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 224 K C 1.813 178.417 176.600 0.008 0.000 1.052 224 K CA 1.120 57.411 56.287 0.006 0.000 0.945 224 K CB -0.157 32.348 32.500 0.008 0.000 0.722 224 K HN 0.213 nan 8.250 nan 0.000 0.443 225 A N 1.252 124.077 122.820 0.009 0.000 1.933 225 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 225 A C 2.038 179.625 177.584 0.005 0.000 1.175 225 A CA 1.094 53.137 52.037 0.010 0.000 0.628 225 A CB -0.532 18.476 19.000 0.013 0.000 0.814 225 A HN 0.314 nan 8.150 nan 0.000 0.444 226 L N -1.331 119.891 121.223 -0.002 0.000 2.093 226 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 226 L C 1.652 178.518 176.870 -0.006 0.000 1.085 226 L CA 0.692 55.526 54.840 -0.009 0.000 0.755 226 L CB -1.014 41.036 42.059 -0.015 0.000 0.904 226 L HN 0.691 nan 8.230 nan 0.000 0.435 227 G N -0.823 107.976 108.800 -0.002 0.000 2.681 227 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 227 G C -2.135 172.764 174.900 -0.002 0.000 1.353 227 G CA -0.245 44.856 45.100 0.000 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.025 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.004 0.000 1.153 228 P CA 1.664 64.763 63.100 -0.001 0.000 0.848 228 P CB 0.026 31.727 31.700 0.001 0.000 0.787 229 K N -0.769 119.627 120.400 -0.007 0.000 2.209 229 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 229 K C 1.894 178.483 176.600 -0.018 0.000 1.048 229 K CA 1.492 57.772 56.287 -0.013 0.000 0.940 229 K CB -0.816 31.675 32.500 -0.015 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.582 110.371 108.800 -0.017 0.000 3.337 230 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 230 G C 1.281 176.172 174.900 -0.016 0.000 1.131 230 G CA -0.375 44.711 45.100 -0.022 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.018 120.512 120.500 -0.010 0.000 2.152 231 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 231 R C 0.487 176.786 176.300 -0.003 0.000 1.117 231 R CA 1.382 57.479 56.100 -0.004 0.000 0.981 231 R CB -0.129 30.170 30.300 -0.000 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.876 121.273 120.400 -0.005 0.000 2.340 232 D HA 0.204 4.844 4.640 -0.000 0.000 0.217 232 D C 0.227 176.523 176.300 -0.007 0.000 1.081 232 D CA 0.107 54.105 54.000 -0.002 0.000 0.842 232 D CB 0.226 41.026 40.800 -0.001 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.119 121.680 120.570 -0.015 0.000 2.441 233 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 233 I C 0.752 176.864 176.117 -0.007 0.000 1.049 233 I CA -0.339 60.948 61.300 -0.021 0.000 1.381 233 I CB 0.947 38.924 38.000 -0.038 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.655 126.256 119.600 0.000 0.000 2.200 234 M HA 0.325 4.805 4.480 -0.000 0.000 0.355 234 M C -0.469 175.851 176.300 0.032 0.000 1.283 234 M CA 0.204 55.517 55.300 0.022 0.000 1.124 234 M CB 0.587 33.210 32.600 0.038 0.000 1.625 234 M HN 0.391 nan 8.290 nan 0.000 0.463 235 I N 4.887 125.481 120.570 0.039 0.000 2.306 235 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 235 I C -0.499 175.665 176.117 0.077 0.000 1.036 235 I CA -0.594 60.738 61.300 0.053 0.000 1.221 235 I CB 0.619 38.639 38.000 0.033 0.000 1.385 235 I HN 0.464 nan 8.210 nan 0.000 0.472 236 I N 5.766 126.418 120.570 0.137 0.000 2.315 236 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 236 I C 0.021 176.191 176.117 0.088 0.000 1.006 236 I CA -0.444 60.933 61.300 0.128 0.000 1.265 236 I CB 1.044 39.178 38.000 0.223 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.695 126.015 119.300 0.033 0.000 2.265 237 C HA 0.305 4.765 4.460 -0.000 0.000 0.332 237 C C 0.802 175.789 174.990 -0.004 0.000 1.248 237 C CA -1.060 57.971 59.018 0.022 0.000 1.727 237 C CB -0.470 27.277 27.740 0.011 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.540 123.946 120.400 0.010 0.000 2.339 238 K HA 0.392 4.712 4.320 -0.000 0.000 0.286 238 K C -0.296 176.316 176.600 0.019 0.000 1.050 238 K CA 0.003 56.290 56.287 0.001 0.000 0.956 238 K CB 0.506 33.023 32.500 0.030 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.037 124.610 120.570 0.005 0.000 2.306 239 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 239 I C 0.678 176.818 176.117 0.037 0.000 1.036 239 I CA 0.128 61.433 61.300 0.008 0.000 1.221 239 I CB 0.751 38.744 38.000 -0.013 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.020 124.269 120.200 0.081 0.000 2.606 240 E HA 0.073 4.423 4.350 -0.000 0.000 0.224 240 E C -0.144 176.553 176.600 0.162 0.000 0.930 240 E CA -0.117 56.363 56.400 0.134 0.000 1.125 240 E CB 0.678 30.501 29.700 0.206 0.000 1.123 240 E HN 0.719 nan 8.360 nan 0.000 0.522 241 N N -0.805 117.964 118.700 0.115 0.000 3.102 241 N HA 0.073 4.813 4.740 -0.000 0.000 0.299 241 N C 0.449 176.000 175.510 0.068 0.000 1.482 241 N CA -0.643 52.477 53.050 0.117 0.000 0.785 241 N CB 0.432 39.000 38.487 0.136 0.000 1.680 241 N HN -0.178 nan 8.380 nan 0.000 0.594 242 H N -0.805 118.264 119.070 -0.002 0.000 2.321 242 H HA 0.025 4.581 4.556 -0.000 0.000 0.300 242 H C 1.486 176.792 175.328 -0.036 0.000 1.087 242 H CA 2.139 58.180 56.048 -0.013 0.000 1.319 242 H CB 0.272 30.030 29.762 -0.006 0.000 1.379 242 H HN 0.609 nan 8.280 nan 0.000 0.501 243 Q N -0.834 119.011 119.800 0.076 0.000 2.084 243 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 243 Q C 2.511 178.470 176.000 -0.068 0.000 0.978 243 Q CA 1.098 56.899 55.803 -0.004 0.000 0.844 243 Q CB -0.188 28.521 28.738 -0.048 0.000 0.898 243 Q HN 0.654 nan 8.270 nan 0.000 0.426 244 G N -0.112 108.634 108.800 -0.090 0.000 2.418 244 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 244 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 244 G C 1.456 176.310 174.900 -0.076 0.000 1.158 244 G CA 0.901 45.951 45.100 -0.084 0.000 0.771 244 G HN 0.229 nan 8.290 nan 0.000 0.545 245 V N 0.729 120.587 119.914 -0.094 0.000 2.343 245 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 245 V C 2.770 178.793 176.094 -0.118 0.000 1.051 245 V CA 2.244 64.480 62.300 -0.108 0.000 1.036 245 V CB -0.477 31.258 31.823 -0.147 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.306 120.019 119.800 -0.146 0.000 2.124 246 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 246 Q C 1.257 177.218 176.000 -0.065 0.000 0.977 246 Q CA 1.574 57.309 55.803 -0.112 0.000 0.850 246 Q CB -0.067 28.613 28.738 -0.095 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.769 119.434 118.700 -0.058 0.000 2.295 247 N HA 0.019 4.759 4.740 -0.000 0.000 0.221 247 N C 1.034 176.519 175.510 -0.041 0.000 1.129 247 N CA 0.009 53.032 53.050 -0.044 0.000 0.836 247 N CB 0.346 38.809 38.487 -0.041 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.258 121.802 120.570 -0.044 0.000 2.286 248 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 248 I C 1.401 177.500 176.117 -0.029 0.000 1.115 248 I CA 1.609 62.887 61.300 -0.037 0.000 1.392 248 I CB 0.048 38.025 38.000 -0.039 0.000 1.065 248 I HN 0.011 nan 8.210 nan 0.000 0.418 249 D N -0.082 120.302 120.400 -0.028 0.000 2.097 249 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 249 D C 2.449 178.737 176.300 -0.021 0.000 0.989 249 D CA 1.842 55.828 54.000 -0.023 0.000 0.827 249 D CB -0.440 40.346 40.800 -0.024 0.000 0.966 249 D HN 0.514 nan 8.370 nan 0.000 0.456 250 S N 0.565 116.251 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 250 S C 2.296 176.885 174.600 -0.019 0.000 1.027 250 S CA 0.525 58.713 58.200 -0.020 0.000 0.991 250 S CB -0.659 62.528 63.200 -0.020 0.000 0.823 250 S HN 0.231 nan 8.310 nan 0.000 0.469 251 I N 1.318 121.875 120.570 -0.021 0.000 2.226 251 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 251 I C 2.454 178.563 176.117 -0.013 0.000 1.100 251 I CA 1.259 62.548 61.300 -0.019 0.000 1.374 251 I CB -0.367 37.618 38.000 -0.025 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.238 120.799 120.570 -0.015 0.000 2.226 252 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 252 I C 2.639 178.752 176.117 -0.008 0.000 1.100 252 I CA 1.114 62.407 61.300 -0.011 0.000 1.374 252 I CB -0.316 37.677 38.000 -0.012 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.744 120.938 120.200 -0.010 0.000 2.038 253 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 253 E C 2.081 178.678 176.600 -0.005 0.000 1.000 253 E CA 1.379 57.773 56.400 -0.009 0.000 0.803 253 E CB -0.140 29.552 29.700 -0.013 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.848 121.045 120.200 -0.005 0.000 2.106 254 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 254 E C 1.332 177.934 176.600 0.003 0.000 0.984 254 E CA 0.424 56.823 56.400 -0.002 0.000 0.806 254 E CB -0.444 29.253 29.700 -0.004 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.475 116.178 115.700 0.004 0.000 2.634 255 S HA 0.097 4.567 4.470 -0.000 0.000 0.261 255 S C 0.611 175.220 174.600 0.014 0.000 1.271 255 S CA -0.475 57.732 58.200 0.011 0.000 0.985 255 S CB 1.073 64.278 63.200 0.009 0.000 0.968 255 S HN -0.090 nan 8.310 nan 0.000 0.568 256 D N 0.222 120.635 120.400 0.022 0.000 2.369 256 D HA 0.329 4.969 4.640 -0.000 0.000 0.211 256 D C 0.758 177.074 176.300 0.027 0.000 1.077 256 D CA 0.678 54.694 54.000 0.026 0.000 0.842 256 D CB 0.593 41.412 40.800 0.032 0.000 0.947 256 D HN 0.785 nan 8.370 nan 0.000 0.509 257 G N 0.263 109.077 108.800 0.024 0.000 2.316 257 G HA2 0.346 4.306 3.960 -0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 -0.000 0.000 0.296 257 G C -1.949 172.952 174.900 0.002 0.000 1.399 257 G CA -0.686 44.423 45.100 0.015 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.561 121.120 120.570 -0.018 0.000 2.647 258 I HA 0.558 4.728 4.170 -0.000 0.000 0.295 258 I C -0.265 175.806 176.117 -0.077 0.000 1.078 258 I CA -0.751 60.527 61.300 -0.036 0.000 1.048 258 I CB 2.004 39.988 38.000 -0.026 0.000 1.239 258 I HN 0.604 nan 8.210 nan 0.000 0.421 259 M N 5.219 124.759 119.600 -0.101 0.000 2.294 259 M HA 0.421 4.901 4.480 -0.000 0.000 0.335 259 M C -1.184 175.071 176.300 -0.074 0.000 1.079 259 M CA -0.789 54.429 55.300 -0.135 0.000 0.982 259 M CB 1.761 34.216 32.600 -0.242 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.896 124.775 119.914 -0.058 0.000 2.313 260 V HA 0.251 4.371 4.120 -0.000 0.000 0.252 260 V C 0.530 176.610 176.094 -0.023 0.000 1.112 260 V CA -0.464 61.818 62.300 -0.030 0.000 0.984 260 V CB 0.007 31.818 31.823 -0.019 0.000 1.157 260 V HN 0.871 nan 8.190 nan 0.000 0.493 261 A N 5.441 128.254 122.820 -0.011 0.000 2.922 261 A HA 0.331 4.651 4.320 -0.000 0.000 0.298 261 A C 1.476 179.074 177.584 0.023 0.000 1.588 261 A CA -0.329 51.711 52.037 0.005 0.000 1.288 261 A CB -0.306 18.707 19.000 0.023 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.555 122.065 120.500 0.017 0.000 2.092 262 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 262 R C 2.298 178.619 176.300 0.035 0.000 1.119 262 R CA 1.439 57.553 56.100 0.024 0.000 0.970 262 R CB -0.095 30.215 30.300 0.017 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.351 110.173 108.800 0.037 0.000 2.433 263 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 263 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 263 G C 0.974 175.904 174.900 0.051 0.000 1.186 263 G CA 0.953 46.078 45.100 0.042 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.241 120.675 120.400 0.056 0.000 2.117 264 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 264 D C 2.478 178.830 176.300 0.088 0.000 0.987 264 D CA 0.352 54.393 54.000 0.068 0.000 0.829 264 D CB -0.091 40.751 40.800 0.069 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.952 122.222 121.223 0.079 0.000 2.083 265 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 265 L C 2.416 179.331 176.870 0.074 0.000 1.083 265 L CA 1.400 56.287 54.840 0.077 0.000 0.752 265 L CB -0.546 41.545 42.059 0.053 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.868 107.970 108.800 0.064 0.000 2.422 266 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 266 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 266 G C 1.489 176.435 174.900 0.078 0.000 1.146 266 G CA 1.020 46.156 45.100 0.059 0.000 0.769 266 G HN 0.337 nan 8.290 nan 0.000 0.547 267 V N 0.618 120.591 119.914 0.097 0.000 2.323 267 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 267 V C 2.638 178.837 176.094 0.176 0.000 1.041 267 V CA 1.711 64.101 62.300 0.150 0.000 1.025 267 V CB -0.502 31.417 31.823 0.161 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.078 120.202 120.200 0.134 0.000 2.110 268 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 268 E C 0.443 177.114 176.600 0.119 0.000 0.988 268 E CA 0.950 57.421 56.400 0.118 0.000 0.804 268 E CB 0.095 29.880 29.700 0.141 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.481 121.120 120.570 0.116 0.000 2.689 269 I HA 0.205 4.375 4.170 -0.000 0.000 0.299 269 I C -2.510 173.663 176.117 0.092 0.000 1.059 269 I CA -2.826 58.541 61.300 0.112 0.000 1.055 269 I CB 2.258 40.314 38.000 0.093 0.000 1.243 269 I HN -0.268 nan 8.210 nan 0.000 0.425 270 P HA 0.147 nan 4.420 nan 0.000 0.271 270 P C -0.100 177.229 177.300 0.048 0.000 1.216 270 P CA -0.173 62.965 63.100 0.063 0.000 0.776 270 P CB 0.887 32.619 31.700 0.053 0.000 0.881 271 A N 3.958 126.802 122.820 0.039 0.000 1.902 271 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 271 A C 1.837 179.436 177.584 0.024 0.000 1.181 271 A CA 1.468 53.523 52.037 0.030 0.000 0.623 271 A CB -1.069 17.945 19.000 0.022 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.568 120.780 120.200 0.020 0.000 2.333 272 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 272 E C 1.482 178.092 176.600 0.017 0.000 1.007 272 E CA 1.486 57.896 56.400 0.016 0.000 0.845 272 E CB -0.280 29.428 29.700 0.013 0.000 0.766 272 E HN 0.630 nan 8.360 nan 0.000 0.507 273 K N 0.492 120.905 120.400 0.022 0.000 2.243 273 K HA 0.052 4.372 4.320 -0.000 0.000 0.201 273 K C 2.128 178.737 176.600 0.015 0.000 1.051 273 K CA 0.642 56.941 56.287 0.019 0.000 0.970 273 K CB 0.218 32.734 32.500 0.026 0.000 0.755 273 K HN -0.058 nan 8.250 nan 0.000 0.465 274 V N 0.976 120.902 119.914 0.019 0.000 2.453 274 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 274 V C 2.094 178.195 176.094 0.012 0.000 1.068 274 V CA 1.509 63.819 62.300 0.017 0.000 1.070 274 V CB -0.455 31.381 31.823 0.022 0.000 0.664 274 V HN 0.088 nan 8.190 nan 0.000 0.461 275 V N -0.301 119.621 119.914 0.013 0.000 2.295 275 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 275 V C 2.402 178.501 176.094 0.008 0.000 1.049 275 V CA 1.972 64.280 62.300 0.012 0.000 1.024 275 V CB -0.497 31.334 31.823 0.014 0.000 0.648 275 V HN 0.435 nan 8.190 nan 0.000 0.447 276 V N 0.442 120.359 119.914 0.004 0.000 2.343 276 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 276 V C 2.723 178.814 176.094 -0.006 0.000 1.051 276 V CA 1.955 64.254 62.300 -0.002 0.000 1.036 276 V CB -1.233 30.587 31.823 -0.004 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.793 122.023 122.820 -0.007 0.000 1.933 277 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 277 A C 2.264 179.844 177.584 -0.006 0.000 1.175 277 A CA 2.139 54.168 52.037 -0.012 0.000 0.628 277 A CB -0.529 18.463 19.000 -0.013 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.273 119.527 119.800 0.001 0.000 2.050 278 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 278 Q C 2.021 178.026 176.000 0.009 0.000 0.980 278 Q CA 1.921 57.728 55.803 0.005 0.000 0.840 278 Q CB -0.121 28.623 28.738 0.011 0.000 0.898 278 Q HN 0.682 nan 8.270 nan 0.000 0.424 279 K N 0.015 120.420 120.400 0.008 0.000 2.057 279 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 279 K C 2.054 178.654 176.600 0.001 0.000 1.049 279 K CA 1.516 57.807 56.287 0.007 0.000 0.931 279 K CB -0.131 32.369 32.500 0.001 0.000 0.714 279 K HN 0.278 nan 8.250 nan 0.000 0.440 280 I N 0.612 121.179 120.570 -0.006 0.000 2.226 280 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 280 I C 1.935 178.047 176.117 -0.008 0.000 1.100 280 I CA 0.937 62.230 61.300 -0.011 0.000 1.374 280 I CB -0.217 37.772 38.000 -0.018 0.000 1.057 280 I HN 0.032 nan 8.210 nan 0.000 0.413 281 L N 0.268 121.487 121.223 -0.008 0.000 2.109 281 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 281 L C 2.343 179.214 176.870 0.001 0.000 1.086 281 L CA 1.679 56.514 54.840 -0.008 0.000 0.760 281 L CB -0.537 41.514 42.059 -0.013 0.000 0.910 281 L HN 0.159 nan 8.230 nan 0.000 0.437 282 I N -1.536 119.041 120.570 0.011 0.000 2.252 282 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 282 I C 2.408 178.550 176.117 0.042 0.000 1.102 282 I CA 1.081 62.398 61.300 0.029 0.000 1.385 282 I CB -0.279 37.747 38.000 0.043 0.000 1.064 282 I HN 0.175 nan 8.210 nan 0.000 0.414 283 S N 0.525 116.245 115.700 0.033 0.000 2.368 283 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 283 S C 1.962 176.576 174.600 0.022 0.000 1.030 283 S CA 1.275 59.495 58.200 0.034 0.000 0.999 283 S CB -0.137 63.066 63.200 0.006 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.216 120.620 120.400 0.007 0.000 2.097 284 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 284 K C 2.304 178.904 176.600 0.001 0.000 1.049 284 K CA 1.232 57.519 56.287 -0.000 0.000 0.933 284 K CB -0.314 32.181 32.500 -0.008 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.877 120.179 119.300 0.004 0.000 2.446 285 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 285 C C 2.181 177.172 174.990 0.002 0.000 1.275 285 C CA 0.778 59.797 59.018 0.002 0.000 1.727 285 C CB -1.208 26.533 27.740 0.001 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.519 119.231 118.700 0.021 0.000 2.120 286 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 286 N C 1.573 177.075 175.510 -0.014 0.000 1.024 286 N CA 1.205 54.268 53.050 0.021 0.000 0.852 286 N CB -0.129 38.430 38.487 0.119 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.268 121.181 119.914 -0.000 0.000 2.358 287 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 287 V C 2.174 178.250 176.094 -0.029 0.000 1.047 287 V CA 1.781 64.070 62.300 -0.019 0.000 1.035 287 V CB -0.677 31.143 31.823 -0.004 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.414 122.395 122.820 -0.018 0.000 2.168 288 A HA 0.280 4.600 4.320 -0.000 0.000 0.215 288 A C 1.925 179.498 177.584 -0.019 0.000 1.152 288 A CA 1.007 53.036 52.037 -0.014 0.000 0.716 288 A CB -0.769 18.226 19.000 -0.008 0.000 0.794 288 A HN 1.285 nan 8.150 nan 0.000 0.465 289 G N -0.466 108.310 108.800 -0.040 0.000 2.273 289 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 289 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 289 G C -0.044 174.847 174.900 -0.016 0.000 1.047 289 G CA 0.784 45.860 45.100 -0.041 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.326 120.719 120.400 -0.011 0.000 2.318 290 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 290 K C -2.561 174.039 176.600 -0.001 0.000 0.942 290 K CA -2.252 54.034 56.287 -0.001 0.000 0.808 290 K CB 2.748 35.250 32.500 0.002 0.000 1.189 290 K HN -0.035 nan 8.250 nan 0.000 0.428 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.912 176.387 177.300 -0.001 0.000 1.204 291 P CA -0.257 62.847 63.100 0.007 0.000 0.768 291 P CB 0.866 32.580 31.700 0.023 0.000 0.842 292 V N 4.981 124.891 119.914 -0.006 0.000 2.709 292 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 292 V C -0.717 175.361 176.094 -0.026 0.000 1.062 292 V CA -0.957 61.332 62.300 -0.017 0.000 0.901 292 V CB 1.575 33.395 31.823 -0.005 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.194 126.731 120.570 -0.056 0.000 2.433 293 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 293 I C -0.321 175.759 176.117 -0.061 0.000 1.001 293 I CA -0.389 60.869 61.300 -0.071 0.000 1.119 293 I CB 1.714 39.626 38.000 -0.146 0.000 1.289 293 I HN 0.623 nan 8.210 nan 0.000 0.438 294 C N 6.321 125.598 119.300 -0.037 0.000 2.285 294 C HA 0.864 5.324 4.460 -0.000 0.000 0.335 294 C C 0.395 175.369 174.990 -0.027 0.000 1.267 294 C CA -0.123 58.880 59.018 -0.026 0.000 1.762 294 C CB -0.643 27.091 27.740 -0.010 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.847 127.651 122.820 -0.026 0.000 2.401 295 A HA 0.922 5.242 4.320 -0.000 0.000 0.310 295 A C -0.167 177.416 177.584 -0.001 0.000 1.075 295 A CA -0.136 51.891 52.037 -0.018 0.000 0.746 295 A CB 1.035 20.014 19.000 -0.036 0.000 1.277 295 A HN 1.336 nan 8.150 nan 0.000 0.425 296 T N 2.039 116.598 114.554 0.008 0.000 0.545 296 T HA -0.063 4.287 4.350 -0.000 0.000 0.773 296 T C -0.116 174.592 174.700 0.013 0.000 0.992 296 T CA 0.297 62.407 62.100 0.016 0.000 4.074 296 T CB -0.796 68.086 68.868 0.023 0.000 2.301 296 T HN 1.660 nan 8.240 nan 0.000 0.398 297 Q N 0.267 120.075 119.800 0.013 0.000 2.480 297 Q HA -0.259 4.081 4.340 -0.000 0.000 0.265 297 Q C 1.245 177.247 176.000 0.002 0.000 1.072 297 Q CA 1.686 57.495 55.803 0.010 0.000 1.018 297 Q CB -1.684 27.065 28.738 0.017 0.000 1.433 297 Q HN 0.860 nan 8.270 nan 0.000 0.513 298 M N -0.408 119.191 119.600 -0.001 0.000 2.156 298 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 298 M C 1.237 177.527 176.300 -0.016 0.000 1.067 298 M CA 1.403 56.700 55.300 -0.006 0.000 1.131 298 M CB 0.251 32.849 32.600 -0.003 0.000 1.368 298 M HN 0.207 nan 8.290 nan 0.000 0.416 299 L N -0.245 120.963 121.223 -0.025 0.000 2.913 299 L HA 0.165 4.505 4.340 -0.000 0.000 0.283 299 L C 1.010 177.843 176.870 -0.062 0.000 1.336 299 L CA -0.307 54.504 54.840 -0.048 0.000 0.815 299 L CB 0.482 42.510 42.059 -0.051 0.000 1.188 299 L HN 0.092 nan 8.230 nan 0.000 0.551 300 E N 0.945 121.119 120.200 -0.043 0.000 2.118 300 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 300 E C 2.088 178.637 176.600 -0.086 0.000 0.992 300 E CA 2.004 58.375 56.400 -0.049 0.000 0.804 300 E CB 0.277 29.983 29.700 0.010 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.545 115.144 115.700 -0.019 0.000 2.474 301 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 301 S C 1.820 176.396 174.600 -0.040 0.000 0.997 301 S CA 0.811 59.048 58.200 0.061 0.000 0.949 301 S CB -0.178 63.067 63.200 0.074 0.000 0.766 301 S HN 0.285 nan 8.310 nan 0.000 0.517 302 M N 1.472 120.997 119.600 -0.125 0.000 2.618 302 M HA 0.052 4.532 4.480 -0.000 0.000 0.240 302 M C 1.381 177.606 176.300 -0.125 0.000 1.123 302 M CA 0.514 55.748 55.300 -0.109 0.000 1.060 302 M CB -0.474 32.053 32.600 -0.122 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.273 114.037 114.554 -0.407 0.000 2.867 303 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 303 T C 0.842 175.214 174.700 -0.545 0.000 1.057 303 T CA 1.409 63.138 62.100 -0.619 0.000 1.136 303 T CB -0.161 68.072 68.868 -1.059 0.000 0.874 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.041 120.415 120.300 0.124 0.000 2.432 304 Y HA 0.448 4.998 4.550 -0.000 0.000 0.252 304 Y C 0.624 176.688 175.900 0.274 0.000 1.097 304 Y CA -1.219 56.973 58.100 0.152 0.000 1.250 304 Y CB -0.114 38.390 38.460 0.074 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.615 121.484 118.700 0.282 0.000 2.292 305 N HA 0.217 4.957 4.740 -0.000 0.000 0.303 305 N C -2.261 173.040 175.510 -0.348 0.000 1.140 305 N CA -2.042 51.056 53.050 0.081 0.000 0.788 305 N CB 2.096 40.603 38.487 0.033 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.068 nan 4.420 nan 0.000 0.221 306 P C -0.246 176.823 177.300 -0.385 0.000 1.150 306 P CA 1.254 63.859 63.100 -0.826 0.000 0.800 306 P CB 0.560 31.939 31.700 -0.534 0.000 0.787 307 R N -0.216 120.114 120.500 -0.283 0.000 2.744 307 R HA 0.485 4.825 4.340 -0.000 0.000 0.279 307 R C -2.540 173.575 176.300 -0.307 0.000 0.977 307 R CA -2.207 53.712 56.100 -0.301 0.000 0.906 307 R CB 2.058 32.271 30.300 -0.145 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.498 176.706 177.300 -0.161 0.000 1.258 308 P CA -0.453 62.470 63.100 -0.295 0.000 0.811 308 P CB 0.919 32.383 31.700 -0.393 0.000 1.063 309 T N -0.505 113.992 114.554 -0.095 0.000 2.813 309 T HA 0.155 4.505 4.350 -0.000 0.000 0.297 309 T C 1.505 176.182 174.700 -0.038 0.000 1.036 309 T CA -0.533 61.538 62.100 -0.049 0.000 1.044 309 T CB 0.435 69.289 68.868 -0.023 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.495 121.986 120.500 -0.015 0.000 2.081 310 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 310 R C 2.721 179.023 176.300 0.004 0.000 1.131 310 R CA 1.588 57.688 56.100 0.000 0.000 0.960 310 R CB -1.854 28.451 30.300 0.009 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.339 124.160 122.820 0.001 0.000 1.933 311 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 311 A C 2.078 179.662 177.584 0.000 0.000 1.175 311 A CA 1.486 53.526 52.037 0.005 0.000 0.628 311 A CB -0.319 18.684 19.000 0.005 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.540 119.652 120.200 -0.012 0.000 2.047 312 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 312 E C 1.986 178.576 176.600 -0.017 0.000 0.987 312 E CA 1.249 57.636 56.400 -0.021 0.000 0.799 312 E CB -0.236 29.438 29.700 -0.043 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.913 120.818 119.914 -0.014 0.000 2.295 313 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 313 V C 2.458 178.559 176.094 0.011 0.000 1.049 313 V CA 1.972 64.277 62.300 0.008 0.000 1.024 313 V CB -0.534 31.308 31.823 0.031 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.077 115.634 115.700 0.018 0.000 2.383 314 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 314 S C 1.868 176.478 174.600 0.017 0.000 1.030 314 S CA 2.188 60.406 58.200 0.030 0.000 1.002 314 S CB -0.494 62.730 63.200 0.040 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.378 120.783 120.400 0.008 0.000 2.097 315 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 315 D C 1.901 178.190 176.300 -0.019 0.000 0.989 315 D CA 1.515 55.516 54.000 0.002 0.000 0.827 315 D CB -0.330 40.471 40.800 0.002 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.739 120.637 119.914 -0.027 0.000 2.343 316 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 316 V C 2.575 178.604 176.094 -0.109 0.000 1.051 316 V CA 1.727 63.999 62.300 -0.046 0.000 1.036 316 V CB -0.992 30.817 31.823 -0.024 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.547 123.280 122.820 -0.145 0.000 1.877 317 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 317 A C 2.101 179.374 177.584 -0.519 0.000 1.186 317 A CA 1.966 53.795 52.037 -0.347 0.000 0.620 317 A CB -0.676 18.173 19.000 -0.252 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.422 119.030 118.700 -0.153 0.000 2.223 318 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 318 N C 1.879 177.406 175.510 0.029 0.000 1.016 318 N CA 1.360 54.446 53.050 0.060 0.000 0.863 318 N CB -0.444 38.124 38.487 0.134 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.923 123.726 122.820 -0.028 0.000 1.933 319 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 319 A C 2.526 180.109 177.584 -0.001 0.000 1.175 319 A CA 1.185 53.219 52.037 -0.005 0.000 0.628 319 A CB -0.668 18.323 19.000 -0.015 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.976 118.888 119.914 -0.083 0.000 2.343 320 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 320 V C 2.310 178.452 176.094 0.080 0.000 1.051 320 V CA 1.902 64.165 62.300 -0.062 0.000 1.036 320 V CB -1.064 30.647 31.823 -0.186 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.910 120.910 119.950 0.083 0.000 2.171 321 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 321 F C 2.232 178.075 175.800 0.073 0.000 1.090 321 F CA 1.062 59.111 58.000 0.081 0.000 1.293 321 F CB -1.395 37.631 39.000 0.043 0.000 1.013 321 F HN 0.254 nan 8.300 nan 0.000 0.486 322 N N -0.721 118.118 118.700 0.232 0.000 2.289 322 N HA -0.032 4.708 4.740 -0.000 0.000 0.184 322 N C 1.450 177.069 175.510 0.182 0.000 1.016 322 N CA 0.809 53.945 53.050 0.143 0.000 0.872 322 N CB -0.164 38.380 38.487 0.095 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.147 108.811 108.800 0.263 0.000 2.154 323 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.186 323 G C -0.003 174.991 174.900 0.157 0.000 1.000 323 G CA -0.068 45.242 45.100 0.351 0.000 0.664 323 G HN 0.474 nan 8.290 nan 0.000 0.513 324 A N 0.059 122.935 122.820 0.094 0.000 2.477 324 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 324 A C 1.085 178.680 177.584 0.019 0.000 1.078 324 A CA 1.043 53.105 52.037 0.041 0.000 0.770 324 A CB 0.219 19.233 19.000 0.024 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.351 120.755 120.400 0.007 0.000 2.117 325 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 325 D C 0.131 176.436 176.300 0.009 0.000 0.987 325 D CA 1.622 55.624 54.000 0.003 0.000 0.829 325 D CB -0.007 40.796 40.800 0.005 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.040 119.263 119.300 0.006 0.000 2.712 326 C HA 0.688 5.148 4.460 -0.000 0.000 0.308 326 C C -0.192 174.798 174.990 -0.001 0.000 1.201 326 C CA -1.222 57.801 59.018 0.009 0.000 1.554 326 C CB 1.480 29.229 27.740 0.015 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.690 120.607 119.914 0.006 0.000 2.919 327 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 327 V C -0.574 175.529 176.094 0.015 0.000 1.077 327 V CA -0.691 61.611 62.300 0.002 0.000 0.977 327 V CB 1.774 33.597 31.823 -0.001 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.855 122.462 119.600 0.012 0.000 2.518 328 M HA 0.743 5.223 4.480 -0.000 0.000 0.300 328 M C -2.122 174.196 176.300 0.031 0.000 1.175 328 M CA -0.627 54.689 55.300 0.027 0.000 0.890 328 M CB 2.247 34.855 32.600 0.014 0.000 1.710 328 M HN 0.743 nan 8.290 nan 0.000 0.453 329 L N 2.442 123.693 121.223 0.046 0.000 2.362 329 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 329 L C -0.197 176.702 176.870 0.050 0.000 0.998 329 L CA -0.283 54.580 54.840 0.039 0.000 0.820 329 L CB 2.186 44.267 42.059 0.037 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.065 116.786 115.700 0.035 0.000 3.026 330 S HA 0.152 4.622 4.470 -0.000 0.000 0.169 330 S C 1.571 176.185 174.600 0.024 0.000 0.680 330 S CA 0.471 58.698 58.200 0.045 0.000 0.826 330 S CB -0.093 63.135 63.200 0.047 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.240 110.040 108.800 0.000 0.000 2.422 331 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 331 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 331 G C 1.038 175.906 174.900 -0.053 0.000 1.140 331 G CA 0.876 45.959 45.100 -0.028 0.000 0.775 331 G HN 0.498 nan 8.290 nan 0.000 0.545 332 E N 0.248 120.413 120.200 -0.058 0.000 2.160 332 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 332 E C 2.715 179.298 176.600 -0.028 0.000 0.991 332 E CA 1.751 58.108 56.400 -0.071 0.000 0.810 332 E CB -0.229 29.440 29.700 -0.053 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -2.844 111.709 114.554 -0.001 0.000 3.023 333 T HA 0.357 4.707 4.350 -0.000 0.000 0.249 333 T C 1.973 176.685 174.700 0.020 0.000 1.050 333 T CA 0.266 62.377 62.100 0.018 0.000 1.088 333 T CB 0.120 69.011 68.868 0.039 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.319 126.149 122.820 0.017 0.000 1.873 334 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 334 A C 2.187 179.769 177.584 -0.003 0.000 1.186 334 A CA 1.547 53.595 52.037 0.018 0.000 0.616 334 A CB -0.341 18.664 19.000 0.008 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.267 119.118 120.400 -0.025 0.000 2.483 335 K HA 0.308 4.628 4.320 -0.000 0.000 0.206 335 K C 0.680 177.257 176.600 -0.039 0.000 1.086 335 K CA 0.243 56.512 56.287 -0.030 0.000 1.052 335 K CB 0.155 32.634 32.500 -0.035 0.000 0.904 335 K HN 0.248 nan 8.250 nan 0.000 0.557 336 G N 1.501 110.267 108.800 -0.056 0.000 2.606 336 G HA2 0.073 4.033 3.960 -0.000 0.000 0.252 336 G HA3 0.073 4.033 3.960 -0.000 0.000 0.252 336 G C 0.169 175.010 174.900 -0.099 0.000 1.206 336 G CA -0.540 44.509 45.100 -0.085 0.000 0.861 336 G HN 0.063 nan 8.290 nan 0.000 0.561 337 K N -0.414 119.890 120.400 -0.159 0.000 2.097 337 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 337 K C -0.150 176.127 176.600 -0.538 0.000 1.050 337 K CA 1.222 57.268 56.287 -0.401 0.000 0.938 337 K CB -0.020 32.116 32.500 -0.606 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.480 119.811 120.300 -0.015 0.000 2.562 338 Y HA 0.212 4.762 4.550 -0.000 0.000 0.363 338 Y C -2.114 173.788 175.900 0.003 0.000 0.991 338 Y CA -2.166 55.935 58.100 0.002 0.000 1.121 338 Y CB 1.044 39.508 38.460 0.007 0.000 1.159 338 Y HN 0.034 nan 8.280 nan 0.000 0.651 339 P HA -0.133 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.472 177.300 0.083 0.000 1.157 339 P CA 1.554 64.695 63.100 0.068 0.000 0.863 339 P CB 0.508 32.230 31.700 0.038 0.000 0.787 340 N N -0.140 118.612 118.700 0.086 0.000 2.120 340 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 340 N C 1.620 177.189 175.510 0.098 0.000 1.024 340 N CA 1.296 54.395 53.050 0.081 0.000 0.852 340 N CB -0.674 37.855 38.487 0.070 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.696 120.976 120.200 0.134 0.000 2.110 341 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 341 E C 1.995 178.697 176.600 0.171 0.000 0.988 341 E CA 0.308 56.796 56.400 0.147 0.000 0.804 341 E CB -0.422 29.366 29.700 0.148 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.006 120.002 119.914 0.136 0.000 2.343 342 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 342 V C 2.002 178.164 176.094 0.114 0.000 1.051 342 V CA 1.419 63.782 62.300 0.106 0.000 1.036 342 V CB -0.096 31.759 31.823 0.053 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.323 119.646 119.914 0.092 0.000 2.343 343 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 343 V C 2.448 178.587 176.094 0.076 0.000 1.051 343 V CA 2.467 64.812 62.300 0.076 0.000 1.036 343 V CB -0.709 31.152 31.823 0.063 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.546 118.300 119.800 0.076 0.000 2.124 344 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 344 Q C 2.181 178.192 176.000 0.019 0.000 0.977 344 Q CA 2.027 57.851 55.803 0.034 0.000 0.850 344 Q CB -0.230 28.516 28.738 0.013 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.125 120.425 120.300 -0.001 0.000 2.181 345 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 345 Y C 2.266 178.160 175.900 -0.010 0.000 1.146 345 Y CA 1.539 59.633 58.100 -0.009 0.000 1.164 345 Y CB -0.043 38.407 38.460 -0.017 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.020 118.679 119.600 0.166 0.000 2.117 346 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 346 M C 2.287 178.615 176.300 0.045 0.000 1.065 346 M CA 1.853 57.206 55.300 0.089 0.000 1.114 346 M CB -0.147 32.490 32.600 0.062 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.291 123.132 122.820 0.035 0.000 1.902 347 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 347 A C 2.138 179.717 177.584 -0.008 0.000 1.181 347 A CA 1.927 53.971 52.037 0.012 0.000 0.623 347 A CB -0.774 18.235 19.000 0.015 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.217 120.269 120.500 -0.023 0.000 2.081 348 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 348 R C 1.894 178.179 176.300 -0.026 0.000 1.131 348 R CA 1.760 57.831 56.100 -0.048 0.000 0.960 348 R CB -0.407 29.819 30.300 -0.124 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.194 120.766 120.570 0.004 0.000 2.286 349 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 349 I C 2.458 178.549 176.117 -0.043 0.000 1.115 349 I CA 0.920 62.221 61.300 0.002 0.000 1.392 349 I CB -0.272 37.748 38.000 0.033 0.000 1.065 349 I HN 0.324 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.374 119.300 -0.042 0.000 2.429 350 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 350 C C 2.682 177.631 174.990 -0.068 0.000 1.262 350 C CA 0.373 59.352 59.018 -0.066 0.000 1.733 350 C CB -0.826 26.889 27.740 -0.042 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.282 122.473 121.223 -0.053 0.000 2.056 351 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 351 L C 2.474 179.321 176.870 -0.038 0.000 1.078 351 L CA 1.986 56.790 54.840 -0.059 0.000 0.749 351 L CB -1.087 40.945 42.059 -0.045 0.000 0.901 351 L HN 0.305 nan 8.230 nan 0.000 0.433 352 E N -0.345 119.842 120.200 -0.021 0.000 2.077 352 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 352 E C 2.140 178.758 176.600 0.030 0.000 0.989 352 E CA 1.500 57.906 56.400 0.009 0.000 0.800 352 E CB -0.282 29.427 29.700 0.016 0.000 0.746 352 E HN 0.437 nan 8.360 nan 0.000 0.452 353 A N 0.460 123.261 122.820 -0.032 0.000 1.972 353 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 353 A C 2.211 179.852 177.584 0.096 0.000 1.169 353 A CA 1.681 53.674 52.037 -0.073 0.000 0.635 353 A CB -0.642 18.065 19.000 -0.489 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.134 119.680 119.800 0.023 0.000 2.124 354 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 354 Q C 2.175 178.225 176.000 0.083 0.000 0.977 354 Q CA 1.703 57.527 55.803 0.036 0.000 0.850 354 Q CB -0.107 28.588 28.738 -0.073 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.368 116.114 115.700 0.078 0.000 2.368 355 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 355 S C 1.920 176.616 174.600 0.159 0.000 1.030 355 S CA 1.048 59.306 58.200 0.096 0.000 0.999 355 S CB -0.253 62.991 63.200 0.074 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.579 123.531 122.820 0.219 0.000 2.121 356 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 356 A C 0.878 178.659 177.584 0.328 0.000 1.154 356 A CA 0.336 52.533 52.037 0.266 0.000 0.679 356 A CB -0.395 18.797 19.000 0.319 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.795 122.222 121.223 0.340 0.000 2.455 357 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 357 L C 0.075 177.087 176.870 0.236 0.000 1.174 357 L CA -0.018 55.011 54.840 0.316 0.000 0.869 357 L CB 0.199 42.452 42.059 0.322 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.092 121.865 118.700 0.123 0.000 2.602 358 N HA 0.072 4.812 4.740 -0.000 0.000 0.238 358 N C 0.607 176.242 175.510 0.209 0.000 1.084 358 N CA 0.004 53.084 53.050 0.050 0.000 0.952 358 N CB 0.593 38.904 38.487 -0.293 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.199 121.574 120.200 0.291 0.000 2.153 359 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 359 E C 0.841 177.664 176.600 0.372 0.000 0.988 359 E CA 1.104 57.720 56.400 0.360 0.000 0.811 359 E CB -0.064 29.856 29.700 0.366 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.349 120.721 120.300 0.119 0.000 2.163 360 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 360 Y C 2.062 177.958 175.900 -0.007 0.000 1.136 360 Y CA 1.110 59.115 58.100 -0.158 0.000 1.147 360 Y CB -0.285 38.028 38.460 -0.245 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.232 119.683 119.914 0.002 0.000 2.343 361 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 361 V C 2.237 178.305 176.094 -0.043 0.000 1.051 361 V CA 2.098 64.340 62.300 -0.098 0.000 1.036 361 V CB -0.900 30.867 31.823 -0.093 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.505 119.415 119.950 -0.049 0.000 2.126 362 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 362 F C 2.216 178.036 175.800 0.033 0.000 1.096 362 F CA 1.912 59.912 58.000 -0.000 0.000 1.255 362 F CB -0.176 38.861 39.000 0.061 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.536 121.557 119.950 0.119 0.000 2.102 363 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 363 F C 2.163 177.957 175.800 -0.010 0.000 1.105 363 F CA 1.778 59.810 58.000 0.055 0.000 1.239 363 F CB -1.072 37.916 39.000 -0.020 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.333 118.732 118.700 -0.502 0.000 2.166 364 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 364 N C 2.022 177.363 175.510 -0.282 0.000 1.019 364 N CA 1.577 54.293 53.050 -0.557 0.000 0.856 364 N CB -0.622 37.555 38.487 -0.516 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.204 116.807 115.700 -0.162 0.000 2.368 365 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 365 S C 2.139 176.706 174.600 -0.056 0.000 1.030 365 S CA 0.599 58.737 58.200 -0.103 0.000 0.999 365 S CB -0.152 62.985 63.200 -0.106 0.000 0.844 365 S HN 0.228 nan 8.310 nan 0.000 0.459 366 I N 1.523 122.095 120.570 0.004 0.000 2.226 366 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 366 I C 2.475 178.592 176.117 -0.001 0.000 1.100 366 I CA 1.194 62.498 61.300 0.006 0.000 1.374 366 I CB -0.164 37.835 38.000 -0.001 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.114 121.515 120.400 0.001 0.000 2.057 367 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 367 K C 2.018 178.602 176.600 -0.026 0.000 1.049 367 K CA 1.315 57.624 56.287 0.036 0.000 0.931 367 K CB 0.070 32.433 32.500 -0.228 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.485 120.839 120.400 -0.076 0.000 2.209 368 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 368 K C 1.932 178.516 176.600 -0.028 0.000 1.048 368 K CA 0.982 57.232 56.287 -0.061 0.000 0.940 368 K CB -0.087 32.368 32.500 -0.076 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.310 122.524 121.223 -0.015 0.000 2.554 369 L HA -0.031 4.309 4.340 -0.000 0.000 0.226 369 L C 0.576 177.463 176.870 0.029 0.000 1.137 369 L CA 0.177 55.018 54.840 0.001 0.000 0.863 369 L CB -0.034 42.021 42.059 -0.006 0.000 0.985 369 L HN 0.064 nan 8.230 nan 0.000 0.451 370 Q N 0.015 119.841 119.800 0.044 0.000 2.288 370 Q HA 0.112 4.452 4.340 -0.000 0.000 0.254 370 Q C -0.435 175.611 176.000 0.076 0.000 0.932 370 Q CA -0.146 55.703 55.803 0.076 0.000 0.902 370 Q CB 0.912 29.715 28.738 0.108 0.000 1.203 370 Q HN 0.205 nan 8.270 nan 0.000 0.415 371 H N 1.325 120.401 119.070 0.010 0.000 2.610 371 H HA 0.331 4.887 4.556 -0.000 0.000 0.336 371 H C -0.902 174.427 175.328 0.001 0.000 1.087 371 H CA -0.343 55.706 56.048 0.001 0.000 1.405 371 H CB 0.475 30.235 29.762 -0.002 0.000 1.460 371 H HN 0.310 nan 8.280 nan 0.000 0.538 372 I N 7.327 127.459 120.570 -0.731 0.000 2.404 372 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 372 I C -1.910 173.755 176.117 -0.753 0.000 0.992 372 I CA -3.081 57.873 61.300 -0.577 0.000 1.149 372 I CB 1.055 38.901 38.000 -0.257 0.000 1.315 372 I HN 0.733 nan 8.210 nan 0.000 0.446 373 P HA 0.449 nan 4.420 nan 0.000 0.277 373 P C -0.264 176.938 177.300 -0.163 0.000 1.271 373 P CA -0.350 62.614 63.100 -0.227 0.000 0.795 373 P CB 1.446 33.091 31.700 -0.092 0.000 1.101 374 M N -0.726 118.843 119.600 -0.052 0.000 3.033 374 M HA 0.195 4.675 4.480 -0.000 0.000 0.185 374 M C 0.337 176.644 176.300 0.011 0.000 1.978 374 M CA 0.237 55.555 55.300 0.030 0.000 1.443 374 M CB 0.026 32.647 32.600 0.035 0.000 1.152 374 M HN 0.531 nan 8.290 nan 0.000 0.605 375 S N -0.538 115.153 115.700 -0.016 0.000 2.556 375 S HA 0.633 5.103 4.470 -0.000 0.000 0.280 375 S C -0.007 174.555 174.600 -0.063 0.000 1.141 375 S CA -0.330 57.836 58.200 -0.056 0.000 0.883 375 S CB 1.240 64.400 63.200 -0.067 0.000 1.103 375 S HN 0.436 nan 8.310 nan 0.000 0.453 376 A N 2.367 125.128 122.820 -0.099 0.000 1.892 376 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 376 A C 1.880 179.469 177.584 0.008 0.000 1.188 376 A CA 2.370 54.382 52.037 -0.041 0.000 0.631 376 A CB -1.273 17.718 19.000 -0.015 0.000 0.822 376 A HN 1.037 nan 8.150 nan 0.000 0.447 377 D N -0.261 120.131 120.400 -0.015 0.000 2.144 377 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 377 D C 1.711 178.036 176.300 0.041 0.000 0.984 377 D CA 1.501 55.549 54.000 0.080 0.000 0.834 377 D CB -0.772 40.105 40.800 0.128 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.915 121.128 120.200 0.021 0.000 2.077 378 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 378 E C 2.143 178.726 176.600 -0.028 0.000 0.989 378 E CA 1.262 57.688 56.400 0.043 0.000 0.800 378 E CB -0.173 29.574 29.700 0.078 0.000 0.746 378 E HN 0.292 nan 8.360 nan 0.000 0.452 379 A N 0.237 123.036 122.820 -0.035 0.000 1.933 379 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 379 A C 2.402 179.942 177.584 -0.072 0.000 1.175 379 A CA 1.349 53.348 52.037 -0.064 0.000 0.628 379 A CB -0.626 18.349 19.000 -0.041 0.000 0.814 379 A HN 0.235 nan 8.150 nan 0.000 0.444 380 V N -0.810 119.081 119.914 -0.038 0.000 2.295 380 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 380 V C 2.667 178.724 176.094 -0.062 0.000 1.049 380 V CA 2.157 64.435 62.300 -0.037 0.000 1.024 380 V CB -0.881 30.941 31.823 -0.003 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.458 118.806 119.300 -0.060 0.000 2.446 381 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 381 C C 3.282 178.157 174.990 -0.192 0.000 1.275 381 C CA 1.427 60.403 59.018 -0.069 0.000 1.727 381 C CB -0.980 26.776 27.740 0.026 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.591 117.040 115.700 -0.419 0.000 2.355 382 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 382 S C 2.084 176.621 174.600 -0.104 0.000 1.031 382 S CA 2.434 60.291 58.200 -0.572 0.000 0.993 382 S CB -0.664 62.063 63.200 -0.788 0.000 0.859 382 S HN 0.723 nan 8.310 nan 0.000 0.453 383 S N 1.673 117.324 115.700 -0.082 0.000 2.399 383 S HA 0.083 4.553 4.470 -0.000 0.000 0.231 383 S C 2.114 176.702 174.600 -0.020 0.000 1.022 383 S CA 1.201 59.398 58.200 -0.005 0.000 0.983 383 S CB -0.986 62.200 63.200 -0.024 0.000 0.803 383 S HN 0.828 nan 8.310 nan 0.000 0.480 384 A N 1.248 124.031 122.820 -0.063 0.000 1.933 384 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 384 A C 2.407 179.933 177.584 -0.096 0.000 1.175 384 A CA 1.629 53.621 52.037 -0.075 0.000 0.628 384 A CB -1.083 17.870 19.000 -0.079 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.228 121.062 119.914 -0.133 0.000 2.407 385 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 385 V C 2.474 178.428 176.094 -0.232 0.000 1.055 385 V CA 2.065 64.216 62.300 -0.250 0.000 1.049 385 V CB -0.990 30.609 31.823 -0.373 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.016 118.672 118.700 -0.074 0.000 2.166 386 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 386 N C 1.944 177.533 175.510 0.131 0.000 1.019 386 N CA 1.710 54.873 53.050 0.188 0.000 0.856 386 N CB 0.037 38.725 38.487 0.336 0.000 0.993 386 N HN 0.426 nan 8.380 nan 0.000 0.426 387 S N 0.054 115.770 115.700 0.027 0.000 2.382 387 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 387 S C 2.063 176.637 174.600 -0.044 0.000 1.027 387 S CA 0.770 58.959 58.200 -0.019 0.000 0.991 387 S CB -0.109 63.054 63.200 -0.062 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.388 120.247 119.914 -0.093 0.000 2.295 388 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 388 V C 1.884 177.890 176.094 -0.146 0.000 1.049 388 V CA 1.674 63.877 62.300 -0.162 0.000 1.024 388 V CB -0.837 30.811 31.823 -0.293 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.599 120.887 120.300 -0.019 0.000 2.181 389 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 389 Y C 2.578 178.492 175.900 0.024 0.000 1.146 389 Y CA 1.697 59.817 58.100 0.033 0.000 1.164 389 Y CB -0.368 38.186 38.460 0.156 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.761 119.540 120.200 0.168 0.000 2.110 390 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 390 E C 1.985 178.614 176.600 0.049 0.000 0.988 390 E CA 1.831 58.287 56.400 0.094 0.000 0.804 390 E CB -0.117 29.625 29.700 0.071 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.282 112.285 114.554 0.022 0.000 3.081 391 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 391 T C 0.562 175.347 174.700 0.142 0.000 1.100 391 T CA -0.097 62.030 62.100 0.046 0.000 1.038 391 T CB 0.041 68.846 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.954 121.401 120.400 0.079 0.000 3.096 392 K HA -0.108 4.212 4.320 -0.000 0.000 0.266 392 K C 0.175 176.816 176.600 0.068 0.000 1.043 392 K CA 0.037 56.359 56.287 0.058 0.000 0.758 392 K CB -2.038 30.503 32.500 0.067 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.170 124.021 122.820 0.052 0.000 2.477 393 A HA 0.067 4.387 4.320 -0.000 0.000 0.246 393 A C 1.025 178.600 177.584 -0.014 0.000 1.078 393 A CA 0.129 52.204 52.037 0.063 0.000 0.770 393 A CB 0.324 19.345 19.000 0.034 0.000 1.011 393 A HN 0.334 nan 8.150 nan 0.000 0.494 394 K N 0.794 121.196 120.400 0.003 0.000 2.374 394 K HA 0.381 4.701 4.320 -0.000 0.000 0.196 394 K C 0.296 176.859 176.600 -0.062 0.000 1.023 394 K CA 0.936 57.208 56.287 -0.026 0.000 1.103 394 K CB 0.276 32.781 32.500 0.007 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.670 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 395 A C -1.730 175.824 177.584 -0.050 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.063 0.000 0.674 395 A CB 1.526 20.542 19.000 0.027 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.755 120.324 119.600 -0.052 0.000 2.446 396 M HA 0.605 5.085 4.480 -0.000 0.000 0.294 396 M C -1.854 174.443 176.300 -0.005 0.000 1.158 396 M CA -0.591 54.685 55.300 -0.041 0.000 0.899 396 M CB 2.459 35.014 32.600 -0.075 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.899 123.817 119.914 0.007 0.000 2.588 397 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 397 V C -0.948 175.159 176.094 0.022 0.000 1.042 397 V CA -0.726 61.589 62.300 0.024 0.000 0.877 397 V CB 1.969 33.818 31.823 0.043 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.018 123.943 119.914 0.018 0.000 2.823 398 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 398 V C -0.876 175.232 176.094 0.024 0.000 1.072 398 V CA -0.986 61.330 62.300 0.027 0.000 0.937 398 V CB 1.979 33.814 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.890 124.137 121.223 0.040 0.000 2.257 399 L HA 0.698 5.038 4.340 -0.000 0.000 0.290 399 L C 0.314 177.197 176.870 0.021 0.000 1.044 399 L CA 0.609 55.455 54.840 0.010 0.000 0.810 399 L CB 1.115 43.171 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.617 118.327 115.700 0.018 0.000 2.614 400 S HA 0.490 4.960 4.470 -0.000 0.000 0.288 400 S C 0.441 175.064 174.600 0.038 0.000 1.137 400 S CA -0.705 57.514 58.200 0.031 0.000 0.992 400 S CB 0.711 63.933 63.200 0.037 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.243 120.968 118.700 0.041 0.000 2.349 401 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 401 N C 1.905 177.447 175.510 0.054 0.000 1.024 401 N CA 1.578 54.660 53.050 0.054 0.000 0.869 401 N CB -0.718 37.799 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.065 112.517 114.554 0.045 0.000 2.995 402 T HA 0.136 4.486 4.350 -0.000 0.000 0.269 402 T C 1.555 176.279 174.700 0.040 0.000 1.091 402 T CA 1.493 63.617 62.100 0.041 0.000 1.128 402 T CB -0.148 68.743 68.868 0.038 0.000 0.891 402 T HN 0.370 nan 8.240 nan 0.000 0.492 403 G N 1.180 110.005 108.800 0.042 0.000 2.195 403 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 403 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 403 G C 0.959 175.883 174.900 0.040 0.000 0.984 403 G CA 0.570 45.693 45.100 0.039 0.000 0.633 403 G HN 0.594 nan 8.290 nan 0.000 0.525 404 R N 0.780 121.305 120.500 0.043 0.000 2.080 404 R HA -0.029 4.311 4.340 -0.000 0.000 0.236 404 R C 2.826 179.158 176.300 0.054 0.000 1.137 404 R CA 2.270 58.398 56.100 0.046 0.000 0.943 404 R CB -0.425 29.905 30.300 0.049 0.000 0.846 404 R HN 0.410 nan 8.270 nan 0.000 0.431 405 S N 0.128 115.862 115.700 0.057 0.000 2.370 405 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 405 S C 1.919 176.552 174.600 0.055 0.000 1.033 405 S CA 1.228 59.466 58.200 0.062 0.000 1.011 405 S CB -0.211 63.025 63.200 0.060 0.000 0.852 405 S HN 0.550 nan 8.310 nan 0.000 0.457 406 A N 1.772 124.618 122.820 0.045 0.000 1.902 406 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 406 A C 2.147 179.756 177.584 0.041 0.000 1.181 406 A CA 1.247 53.306 52.037 0.038 0.000 0.623 406 A CB -0.438 18.580 19.000 0.029 0.000 0.818 406 A HN 0.413 nan 8.150 nan 0.000 0.443 407 R N -1.310 119.215 120.500 0.041 0.000 2.096 407 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 407 R C 2.046 178.376 176.300 0.049 0.000 1.127 407 R CA 1.311 57.433 56.100 0.036 0.000 0.968 407 R CB -0.506 29.812 30.300 0.030 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.544 121.812 121.223 0.075 0.000 2.046 408 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 408 L C 2.099 179.090 176.870 0.202 0.000 1.077 408 L CA 1.524 56.440 54.840 0.126 0.000 0.747 408 L CB -0.252 41.880 42.059 0.122 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.473 119.528 119.914 0.145 0.000 2.358 409 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 409 V C 2.689 178.862 176.094 0.132 0.000 1.047 409 V CA 1.529 63.917 62.300 0.147 0.000 1.035 409 V CB -1.207 30.655 31.823 0.066 0.000 0.658 409 V HN 0.557 nan 8.190 nan 0.000 0.452 410 A N 0.150 123.010 122.820 0.067 0.000 2.019 410 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 410 A C 2.307 179.888 177.584 -0.006 0.000 1.164 410 A CA 1.955 54.007 52.037 0.025 0.000 0.644 410 A CB -0.520 18.486 19.000 0.011 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.493 118.898 120.400 -0.014 0.000 2.211 411 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 411 K C 0.923 177.365 176.600 -0.263 0.000 1.047 411 K CA 1.577 57.772 56.287 -0.153 0.000 0.935 411 K CB -0.316 32.065 32.500 -0.198 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.142 121.483 120.300 0.069 0.000 2.461 412 Y HA 0.222 4.772 4.550 -0.000 0.000 0.277 412 Y C -0.187 175.797 175.900 0.140 0.000 1.182 412 Y CA -0.173 58.036 58.100 0.182 0.000 1.276 412 Y CB 0.420 39.031 38.460 0.251 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.421 120.128 120.500 0.081 0.000 3.146 413 R HA -0.155 4.185 4.340 -0.000 0.000 0.250 413 R C -2.981 173.399 176.300 0.133 0.000 0.912 413 R CA 0.186 56.306 56.100 0.033 0.000 0.633 413 R CB -2.069 28.158 30.300 -0.122 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.012 nan 4.420 nan 0.000 0.272 414 P C 0.417 177.671 177.300 -0.078 0.000 1.240 414 P CA -0.158 62.861 63.100 -0.134 0.000 0.791 414 P CB 0.439 32.027 31.700 -0.187 0.000 0.978 415 N N 0.054 118.592 118.700 -0.270 0.000 2.327 415 N HA 0.060 4.800 4.740 -0.000 0.000 0.231 415 N C -0.214 175.303 175.510 0.012 0.000 1.130 415 N CA -0.454 52.582 53.050 -0.023 0.000 0.845 415 N CB -1.143 37.399 38.487 0.091 0.000 1.073 415 N HN 0.446 nan 8.380 nan 0.000 0.496 416 C N -2.713 116.530 119.300 -0.095 0.000 3.171 416 C HA 0.752 5.212 4.460 -0.000 0.000 0.308 416 C C -3.017 171.659 174.990 -0.523 0.000 1.334 416 C CA -1.958 56.903 59.018 -0.262 0.000 1.473 416 C CB 1.472 29.071 27.740 -0.235 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.414 nan 4.420 nan 0.000 0.269 417 P C -0.837 176.234 177.300 -0.381 0.000 1.209 417 P CA 0.296 62.837 63.100 -0.932 0.000 0.776 417 P CB 0.302 31.246 31.700 -1.259 0.000 0.876 418 I N 1.923 122.367 120.570 -0.211 0.000 2.378 418 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 418 I C -0.493 175.609 176.117 -0.026 0.000 0.992 418 I CA -0.783 60.463 61.300 -0.090 0.000 1.154 418 I CB 1.746 39.715 38.000 -0.051 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.814 125.731 119.914 0.005 0.000 2.378 419 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 419 V C -0.315 175.769 176.094 -0.016 0.000 1.016 419 V CA -0.639 61.674 62.300 0.021 0.000 0.840 419 V CB 1.518 33.410 31.823 0.114 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.629 125.902 119.300 -0.045 0.000 2.330 420 C HA 0.762 5.222 4.460 -0.000 0.000 0.344 420 C C 0.016 174.976 174.990 -0.050 0.000 1.273 420 C CA -0.168 58.832 59.018 -0.031 0.000 1.879 420 C CB 0.430 28.163 27.740 -0.012 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.366 126.260 119.914 -0.034 0.000 2.357 421 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 421 V C 0.415 176.503 176.094 -0.010 0.000 1.018 421 V CA 0.020 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.525 33.304 31.823 -0.073 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.131 116.713 114.554 0.046 0.000 2.893 422 T HA 0.400 4.750 4.350 -0.000 0.000 0.291 422 T C 0.837 175.632 174.700 0.159 0.000 1.028 422 T CA 0.234 62.391 62.100 0.096 0.000 0.995 422 T CB 1.739 70.676 68.868 0.115 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.310 115.962 114.554 0.163 0.000 3.122 423 T HA 0.395 4.745 4.350 -0.000 0.000 0.250 423 T C 0.504 175.441 174.700 0.396 0.000 1.067 423 T CA -0.228 61.996 62.100 0.208 0.000 0.966 423 T CB -0.024 68.946 68.868 0.170 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.220 120.929 120.500 0.348 0.000 2.480 424 R HA 0.610 4.950 4.340 -0.000 0.000 0.306 424 R C 0.825 177.200 176.300 0.124 0.000 0.958 424 R CA -0.629 55.611 56.100 0.234 0.000 0.861 424 R CB 1.215 31.586 30.300 0.118 0.000 1.171 424 R HN 0.056 nan 8.270 nan 0.000 0.445 425 L N 1.646 122.795 121.223 -0.124 0.000 2.083 425 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 425 L C 2.199 179.002 176.870 -0.112 0.000 1.083 425 L CA 1.498 56.173 54.840 -0.275 0.000 0.752 425 L CB -0.054 41.721 42.059 -0.473 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.653 119.105 119.800 -0.069 0.000 2.170 426 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 426 Q C 1.966 177.959 176.000 -0.011 0.000 0.976 426 Q CA 2.046 57.825 55.803 -0.040 0.000 0.858 426 Q CB 0.058 28.778 28.738 -0.031 0.000 0.907 426 Q HN 0.374 nan 8.270 nan 0.000 0.433 427 T N -0.302 114.260 114.554 0.013 0.000 2.788 427 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 427 T C 1.842 176.558 174.700 0.028 0.000 1.044 427 T CA 1.299 63.418 62.100 0.031 0.000 1.139 427 T CB -0.390 68.511 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.398 120.712 119.300 0.024 0.000 2.429 428 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 428 C C 2.822 177.817 174.990 0.008 0.000 1.262 428 C CA 0.376 59.405 59.018 0.018 0.000 1.733 428 C CB -1.006 26.742 27.740 0.014 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.541 121.037 120.500 -0.007 0.000 2.075 429 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 429 R C 2.298 178.605 176.300 0.010 0.000 1.126 429 R CA 1.207 57.304 56.100 -0.004 0.000 0.963 429 R CB -0.424 29.863 30.300 -0.022 0.000 0.858 429 R HN 0.658 nan 8.270 nan 0.000 0.435 430 Q N 0.613 120.419 119.800 0.011 0.000 2.170 430 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 430 Q C 1.966 177.986 176.000 0.033 0.000 0.976 430 Q CA 0.962 56.778 55.803 0.021 0.000 0.858 430 Q CB 0.011 28.760 28.738 0.017 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.770 122.011 121.223 0.031 0.000 2.622 431 L HA -0.073 4.267 4.340 -0.000 0.000 0.233 431 L C 1.090 177.984 176.870 0.040 0.000 1.156 431 L CA 0.012 54.873 54.840 0.034 0.000 0.866 431 L CB -0.195 41.882 42.059 0.029 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.674 119.400 118.700 0.043 0.000 2.512 432 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 432 N C 1.553 177.100 175.510 0.062 0.000 1.073 432 N CA 0.794 53.876 53.050 0.052 0.000 0.911 432 N CB 0.007 38.524 38.487 0.049 0.000 0.964 432 N HN 0.530 nan 8.380 nan 0.000 0.447 433 I N -4.029 116.579 120.570 0.064 0.000 3.956 433 I HA 0.242 4.412 4.170 -0.000 0.000 0.333 433 I C -0.323 175.822 176.117 0.047 0.000 1.302 433 I CA 0.053 61.393 61.300 0.067 0.000 1.122 433 I CB 0.081 38.136 38.000 0.092 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.086 117.665 114.554 0.041 0.000 2.767 434 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 434 T C -0.123 174.595 174.700 0.030 0.000 0.973 434 T CA -0.422 61.696 62.100 0.029 0.000 0.996 434 T CB 1.301 70.185 68.868 0.027 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.858 121.669 119.800 0.018 0.000 2.392 435 Q HA 0.459 4.799 4.340 -0.000 0.000 0.262 435 Q C 1.088 177.111 176.000 0.038 0.000 1.003 435 Q CA 0.422 56.239 55.803 0.024 0.000 0.888 435 Q CB -0.136 28.602 28.738 0.001 0.000 1.260 435 Q HN 0.841 nan 8.270 nan 0.000 0.435 436 G N 0.354 109.199 108.800 0.076 0.000 2.153 436 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 436 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 436 G C -0.368 174.572 174.900 0.067 0.000 0.994 436 G CA 0.103 45.275 45.100 0.120 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.146 119.804 119.914 0.060 0.000 2.656 437 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 437 V C -0.061 176.066 176.094 0.055 0.000 1.051 437 V CA -0.782 61.541 62.300 0.038 0.000 0.893 437 V CB 2.006 33.845 31.823 0.027 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.767 121.994 120.200 0.045 0.000 2.222 438 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 438 E C -1.155 175.392 176.600 -0.088 0.000 0.884 438 E CA -0.482 55.941 56.400 0.039 0.000 0.764 438 E CB 2.256 32.065 29.700 0.182 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.259 116.889 115.700 -0.116 0.000 2.509 439 S HA 0.468 4.938 4.470 -0.000 0.000 0.297 439 S C -0.624 173.826 174.600 -0.250 0.000 1.118 439 S CA -0.747 57.372 58.200 -0.134 0.000 1.074 439 S CB 1.453 64.636 63.200 -0.029 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.812 123.596 119.914 -0.216 0.000 2.409 440 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 440 V C -0.625 175.504 176.094 0.058 0.000 1.020 440 V CA -0.784 61.422 62.300 -0.156 0.000 0.848 440 V CB 0.973 32.661 31.823 -0.225 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.067 126.009 119.950 -0.013 0.000 2.427 441 F HA 0.592 5.119 4.527 -0.000 0.000 0.352 441 F C -0.723 175.144 175.800 0.111 0.000 1.100 441 F CA -1.060 56.964 58.000 0.041 0.000 1.191 441 F CB 0.765 39.774 39.000 0.015 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.456 125.907 119.950 -0.832 0.000 2.460 442 F HA 0.277 4.804 4.527 -0.000 0.000 0.341 442 F C -0.630 174.565 175.800 -1.008 0.000 1.130 442 F CA -0.885 56.699 58.000 -0.693 0.000 0.962 442 F CB 0.544 39.357 39.000 -0.310 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.082 124.769 120.400 -1.189 0.000 2.374 443 D HA 0.282 4.922 4.640 -0.000 0.000 0.240 443 D C 0.918 176.922 176.300 -0.493 0.000 1.229 443 D CA 0.376 53.942 54.000 -0.724 0.000 0.895 443 D CB 1.617 42.189 40.800 -0.380 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.055 126.769 122.820 -0.176 0.000 1.933 444 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 444 A C 1.700 179.211 177.584 -0.122 0.000 1.175 444 A CA 1.313 53.339 52.037 -0.018 0.000 0.628 444 A CB -0.098 19.008 19.000 0.177 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.475 119.869 120.400 -0.093 0.000 2.084 445 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.136 0.000 0.990 445 D CA 1.691 55.632 54.000 -0.099 0.000 0.826 445 D CB -0.208 40.572 40.800 -0.034 0.000 0.971 445 D HN 0.384 nan 8.370 nan 0.000 0.453 446 K N 0.164 120.472 120.400 -0.153 0.000 2.026 446 K HA 0.032 4.352 4.320 -0.000 0.000 0.208 446 K C 1.607 178.074 176.600 -0.221 0.000 1.048 446 K CA 0.979 57.164 56.287 -0.170 0.000 0.929 446 K CB -0.106 32.290 32.500 -0.173 0.000 0.713 446 K HN 0.129 nan 8.250 nan 0.000 0.439 447 L N -0.559 120.470 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 -0.000 0.000 0.230 447 L C 0.548 177.310 176.870 -0.180 0.000 1.123 447 L CA -0.189 54.446 54.840 -0.342 0.000 0.900 447 L CB 0.175 41.842 42.059 -0.655 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.451 108.258 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.685 448 G C 0.045 174.981 174.900 0.060 0.000 1.350 448 G CA -0.520 44.516 45.100 -0.107 0.000 0.837 448 G HN 0.157 nan 8.290 nan 0.000 0.564 449 H N 0.505 119.635 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 -0.000 0.000 0.282 449 H C 1.704 177.084 175.328 0.088 0.000 1.016 449 H CA 1.573 57.677 56.048 0.093 0.000 1.270 449 H CB -0.052 29.740 29.762 0.049 0.000 1.394 449 H HN 0.848 nan 8.280 nan 0.000 0.568 450 D N 1.159 121.698 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 450 D C 1.210 177.528 176.300 0.030 0.000 1.148 450 D CA 0.750 54.836 54.000 0.144 0.000 0.656 450 D CB -0.622 40.215 40.800 0.062 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.993 119.234 120.200 0.046 0.000 2.204 451 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 451 E C 2.104 178.702 176.600 -0.005 0.000 0.990 451 E CA 1.238 57.643 56.400 0.008 0.000 0.821 451 E CB -0.347 29.360 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.866 109.645 108.800 -0.035 0.000 2.880 452 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 452 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 452 G C 0.640 175.519 174.900 -0.035 0.000 1.157 452 G CA 0.246 45.349 45.100 0.005 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.942 119.363 120.400 -0.158 0.000 3.548 453 K HA -0.224 4.096 4.320 -0.000 0.000 0.296 453 K C 1.634 178.042 176.600 -0.320 0.000 1.324 453 K CA 1.350 57.450 56.287 -0.311 0.000 0.976 453 K CB -1.252 30.919 32.500 -0.548 0.000 1.294 453 K HN 0.612 nan 8.250 nan 0.000 0.464 454 E N -0.045 119.989 120.200 -0.276 0.000 2.110 454 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 454 E C 1.460 177.904 176.600 -0.260 0.000 0.988 454 E CA 1.617 57.855 56.400 -0.271 0.000 0.804 454 E CB -0.291 29.230 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.738 119.743 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 455 H C 2.275 177.477 175.328 -0.210 0.000 1.081 455 H CA 1.269 57.271 56.048 -0.077 0.000 1.334 455 H CB 0.046 29.841 29.762 0.054 0.000 1.385 455 H HN -0.009 nan 8.280 nan 0.000 0.504 456 R N 0.256 120.521 120.500 -0.392 0.000 2.081 456 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 456 R C 2.313 178.491 176.300 -0.203 0.000 1.131 456 R CA 1.270 57.065 56.100 -0.508 0.000 0.960 456 R CB -0.298 29.638 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.894 120.706 119.914 -0.171 0.000 2.343 457 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 457 V C 2.408 178.495 176.094 -0.013 0.000 1.051 457 V CA 1.967 64.222 62.300 -0.075 0.000 1.036 457 V CB -0.657 31.124 31.823 -0.071 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.075 122.745 122.820 -0.000 0.000 1.933 458 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 458 A C 2.424 180.052 177.584 0.074 0.000 1.175 458 A CA 2.023 54.088 52.037 0.046 0.000 0.628 458 A CB -0.718 18.325 19.000 0.071 0.000 0.814 458 A HN 0.563 nan 8.150 nan 0.000 0.444 459 A N -0.459 122.413 122.820 0.086 0.000 1.902 459 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 459 A C 2.416 180.072 177.584 0.121 0.000 1.181 459 A CA 1.906 54.014 52.037 0.118 0.000 0.623 459 A CB -1.378 17.717 19.000 0.158 0.000 0.818 459 A HN 0.712 nan 8.150 nan 0.000 0.443 460 G N -0.682 108.163 108.800 0.075 0.000 2.418 460 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 460 G C 1.518 176.510 174.900 0.152 0.000 1.158 460 G CA 1.179 46.336 45.100 0.095 0.000 0.771 460 G HN 0.303 nan 8.290 nan 0.000 0.545 461 V N 0.801 120.779 119.914 0.106 0.000 2.343 461 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 461 V C 2.720 178.874 176.094 0.100 0.000 1.051 461 V CA 2.334 64.692 62.300 0.097 0.000 1.036 461 V CB -0.146 31.716 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.194 120.457 120.200 0.104 0.000 2.077 462 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 462 E C 1.916 178.570 176.600 0.090 0.000 0.989 462 E CA 1.687 58.136 56.400 0.082 0.000 0.800 462 E CB -0.536 29.216 29.700 0.086 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.529 120.486 119.950 0.012 0.000 2.134 463 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 463 F C 2.035 177.816 175.800 -0.032 0.000 1.097 463 F CA 1.755 59.755 58.000 0.001 0.000 1.264 463 F CB -0.524 38.495 39.000 0.032 0.000 1.001 463 F HN 0.121 nan 8.300 nan 0.000 0.479 464 A N 0.255 123.150 122.820 0.125 0.000 1.933 464 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 464 A C 2.282 179.783 177.584 -0.139 0.000 1.175 464 A CA 1.697 53.753 52.037 0.032 0.000 0.628 464 A CB -0.666 18.440 19.000 0.176 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.013 120.360 120.400 -0.088 0.000 2.057 465 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 465 K C 2.529 179.018 176.600 -0.186 0.000 1.049 465 K CA 1.573 57.798 56.287 -0.103 0.000 0.931 465 K CB -0.215 32.255 32.500 -0.049 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.143 116.704 115.700 -0.231 0.000 2.382 466 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 466 S C 1.654 176.021 174.600 -0.389 0.000 1.027 466 S CA 1.075 59.113 58.200 -0.270 0.000 0.991 466 S CB -0.022 63.040 63.200 -0.230 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.565 120.584 120.400 -0.635 0.000 2.444 467 K HA 0.207 4.527 4.320 -0.000 0.000 0.193 467 K C 1.399 177.599 176.600 -0.666 0.000 1.024 467 K CA 0.637 56.474 56.287 -0.749 0.000 1.077 467 K CB -0.131 31.669 32.500 -1.167 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.277 109.798 108.800 -0.465 0.000 2.159 468 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 468 G C 0.583 175.420 174.900 -0.106 0.000 0.977 468 G CA 0.253 45.209 45.100 -0.239 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.021 120.239 120.300 -0.067 0.000 2.224 469 Y HA 0.231 4.781 4.550 -0.000 0.000 0.289 469 Y C 1.958 177.831 175.900 -0.044 0.000 1.146 469 Y CA 0.882 58.949 58.100 -0.055 0.000 1.182 469 Y CB -0.680 37.733 38.460 -0.078 0.000 0.983 469 Y HN 0.769 nan 8.280 nan 0.000 0.524 470 V N -1.476 118.484 119.914 0.077 0.000 2.914 470 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 470 V C -0.899 175.191 176.094 -0.006 0.000 1.084 470 V CA -1.228 61.092 62.300 0.032 0.000 0.963 470 V CB 2.069 33.914 31.823 0.036 0.000 1.025 470 V HN 0.156 nan 8.190 nan 0.000 0.432 471 Q N 0.769 120.560 119.800 -0.015 0.000 2.587 471 Q HA 0.644 4.984 4.340 -0.000 0.000 0.293 471 Q C -0.539 175.441 176.000 -0.033 0.000 1.083 471 Q CA -0.894 54.894 55.803 -0.025 0.000 0.792 471 Q CB 1.457 30.179 28.738 -0.026 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.226 113.309 114.554 -0.033 0.000 2.940 472 T HA 0.389 4.739 4.350 -0.000 0.000 0.309 472 T C 1.120 175.784 174.700 -0.059 0.000 1.056 472 T CA 0.302 62.380 62.100 -0.036 0.000 1.137 472 T CB 0.511 69.363 68.868 -0.027 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.750 110.503 108.800 -0.078 0.000 2.195 473 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 473 G C -0.163 174.594 174.900 -0.239 0.000 0.984 473 G CA -0.054 44.966 45.100 -0.133 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.092 120.199 120.400 -0.181 0.000 2.344 474 D HA 0.522 5.162 4.640 -0.000 0.000 0.244 474 D C 0.154 176.346 176.300 -0.181 0.000 1.134 474 D CA 0.050 53.926 54.000 -0.207 0.000 0.930 474 D CB 0.378 41.131 40.800 -0.078 0.000 1.175 474 D HN 0.134 nan 8.370 nan 0.000 0.437 475 Y N 0.081 120.376 120.300 -0.008 0.000 2.308 475 Y HA 0.296 4.846 4.550 -0.000 0.000 0.329 475 Y C 0.450 176.339 175.900 -0.018 0.000 1.111 475 Y CA -0.993 57.098 58.100 -0.014 0.000 1.179 475 Y CB 1.270 39.718 38.460 -0.020 0.000 1.201 475 Y HN 0.202 nan 8.280 nan 0.000 0.483 476 C N 4.249 123.648 119.300 0.166 0.000 2.396 476 C HA 0.801 5.261 4.460 -0.000 0.000 0.321 476 C C -0.825 174.190 174.990 0.041 0.000 1.233 476 C CA -0.661 58.404 59.018 0.078 0.000 1.440 476 C CB -0.310 27.468 27.740 0.064 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.900 126.814 119.914 -0.000 0.000 2.407 477 V HA 0.531 4.651 4.120 -0.000 0.000 0.278 477 V C -0.040 176.033 176.094 -0.035 0.000 1.037 477 V CA -0.188 62.090 62.300 -0.036 0.000 0.900 477 V CB 1.498 33.280 31.823 -0.067 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.654 126.540 119.914 -0.047 0.000 2.604 478 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 478 V C -0.375 175.646 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.032 33.863 31.823 0.013 0.000 0.995 478 V HN 0.691 nan 8.190 nan 0.000 0.429 479 I N 5.496 126.012 120.570 -0.090 0.000 2.447 479 I HA 0.711 4.881 4.170 -0.000 0.000 0.287 479 I C -0.456 175.611 176.117 -0.082 0.000 1.023 479 I CA -0.246 60.965 61.300 -0.148 0.000 1.083 479 I CB 1.651 39.615 38.000 -0.060 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.880 122.917 119.070 -0.054 0.000 2.888 480 H HA 0.792 5.348 4.556 -0.000 0.000 0.267 480 H C -0.970 174.303 175.328 -0.092 0.000 1.482 480 H CA -1.009 54.999 56.048 -0.066 0.000 1.165 480 H CB 0.467 30.184 29.762 -0.076 0.000 1.866 480 H HN 0.541 nan 8.280 nan 0.000 0.599 481 A N 0.392 123.275 122.820 0.104 0.000 2.313 481 A HA 0.420 4.740 4.320 -0.000 0.000 0.261 481 A C -0.126 177.490 177.584 0.054 0.000 1.090 481 A CA 0.160 52.186 52.037 -0.018 0.000 0.807 481 A CB -0.297 18.640 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.043 119.309 120.400 -0.080 0.000 2.440 482 D HA 0.126 4.766 4.640 -0.000 0.000 0.269 482 D C 0.792 177.029 176.300 -0.106 0.000 1.249 482 D CA -0.071 53.833 54.000 -0.161 0.000 1.055 482 D CB -0.091 40.611 40.800 -0.163 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.961 118.099 119.070 -0.017 0.000 2.389 483 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 483 H C 1.766 177.073 175.328 -0.036 0.000 1.081 483 H CA 1.347 57.378 56.048 -0.028 0.000 1.345 483 H CB -0.080 29.669 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.834 121.278 120.400 0.073 0.000 2.031 484 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 484 K C 0.429 177.013 176.600 -0.025 0.000 1.049 484 K CA 0.278 56.578 56.287 0.020 0.000 0.939 484 K CB 0.177 32.685 32.500 0.013 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.225 123.093 119.914 -0.076 0.000 2.637 485 V HA 0.031 4.151 4.120 -0.000 0.000 0.296 485 V C 0.023 176.012 176.094 -0.175 0.000 1.046 485 V CA 0.217 62.421 62.300 -0.159 0.000 1.066 485 V CB 1.114 32.753 31.823 -0.306 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.706 123.017 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 486 K C 0.770 177.344 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.091 0.000 0.798 486 K CB 1.731 34.211 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.569 110.364 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 487 G C -0.347 174.674 174.900 0.201 0.000 0.991 487 G CA 0.815 45.971 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.653 117.654 120.300 0.012 0.000 2.725 488 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 488 Y C -0.330 175.578 175.900 0.013 0.000 1.242 488 Y CA -1.271 56.837 58.100 0.013 0.000 1.059 488 Y CB 0.676 39.143 38.460 0.012 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.280 124.164 122.820 0.108 0.000 2.260 489 A HA 0.395 4.715 4.320 -0.000 0.000 0.314 489 A C -0.212 177.404 177.584 0.054 0.000 1.257 489 A CA -0.348 51.688 52.037 -0.002 0.000 0.871 489 A CB -0.494 18.525 19.000 0.031 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.631 120.279 118.700 -0.086 0.000 2.203 490 N HA 0.102 4.842 4.740 -0.000 0.000 0.207 490 N C 0.090 175.570 175.510 -0.051 0.000 1.130 490 N CA -0.214 52.838 53.050 0.002 0.000 0.861 490 N CB 0.401 38.873 38.487 -0.026 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.455 120.187 119.800 -0.113 0.000 2.372 491 Q HA 0.327 4.667 4.340 -0.000 0.000 0.273 491 Q C -1.707 174.163 176.000 -0.217 0.000 1.078 491 Q CA -0.709 54.991 55.803 -0.172 0.000 0.806 491 Q CB 2.471 31.070 28.738 -0.231 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.334 116.780 114.554 -0.179 0.000 2.876 492 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 492 T C -1.466 173.137 174.700 -0.161 0.000 1.014 492 T CA -0.477 61.518 62.100 -0.174 0.000 0.986 492 T CB 0.897 69.695 68.868 -0.116 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.157 123.565 120.500 -0.154 0.000 2.628 493 R HA 0.601 4.941 4.340 -0.000 0.000 0.288 493 R C -0.888 175.361 176.300 -0.084 0.000 0.980 493 R CA -0.697 55.337 56.100 -0.109 0.000 0.891 493 R CB 1.950 32.194 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.952 125.470 120.570 -0.086 0.000 2.307 494 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 494 I C -0.654 175.446 176.117 -0.028 0.000 1.021 494 I CA -0.716 60.530 61.300 -0.091 0.000 1.224 494 I CB 0.596 38.475 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.770 127.014 121.223 0.035 0.000 2.334 495 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 495 L C -0.558 176.405 176.870 0.155 0.000 1.014 495 L CA -0.899 53.988 54.840 0.079 0.000 0.815 495 L CB 0.943 43.033 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.171 124.484 121.223 0.149 0.000 2.349 496 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 496 L C -0.056 176.846 176.870 0.052 0.000 1.115 496 L CA -0.057 54.856 54.840 0.121 0.000 0.820 496 L CB 1.564 43.681 42.059 0.096 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.783 122.707 119.914 0.017 0.000 2.439 497 V HA 0.699 4.819 4.120 -0.000 0.000 0.282 497 V C -0.276 175.816 176.094 -0.004 0.000 1.039 497 V CA -0.352 61.954 62.300 0.011 0.000 0.913 497 V CB 1.251 33.081 31.823 0.013 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.202 120.200 0.004 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 498 E CB 0.000 29.702 29.700 0.004 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440