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_U 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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 Q N 0.604 120.387 119.800 -0.028 0.000 2.224 2 Q HA 0.164 4.504 4.340 -0.000 0.000 0.203 2 Q C 1.605 177.619 176.000 0.024 0.000 0.970 2 Q CA 1.780 57.567 55.803 -0.027 0.000 0.865 2 Q CB -0.369 28.325 28.738 -0.073 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.571 120.659 121.223 0.010 0.000 1.994 3 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 3 L C 2.138 179.025 176.870 0.029 0.000 1.071 3 L CA 1.401 56.248 54.840 0.011 0.000 0.745 3 L CB -0.647 41.413 42.059 0.000 0.000 0.892 3 L HN 0.412 nan 8.230 nan 0.000 0.431 4 A N -0.917 121.928 122.820 0.042 0.000 1.877 4 A HA -0.337 3.983 4.320 -0.000 0.000 0.216 4 A C 2.023 179.638 177.584 0.052 0.000 1.186 4 A CA 1.972 54.033 52.037 0.041 0.000 0.620 4 A CB -1.041 17.986 19.000 0.045 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.451 119.515 119.070 -0.011 0.000 2.390 5 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 5 H C 1.894 177.213 175.328 -0.016 0.000 1.106 5 H CA 2.062 58.105 56.048 -0.008 0.000 1.297 5 H CB -0.089 29.667 29.762 -0.011 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.173 118.875 118.700 0.004 0.000 2.272 6 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 6 N C 1.851 177.307 175.510 -0.091 0.000 1.014 6 N CA 1.098 54.112 53.050 -0.059 0.000 0.870 6 N CB -0.157 38.318 38.487 -0.020 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.324 121.506 121.223 -0.067 0.000 2.217 7 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 7 L C 2.184 179.012 176.870 -0.069 0.000 1.107 7 L CA 1.221 56.032 54.840 -0.049 0.000 0.783 7 L CB -0.581 41.464 42.059 -0.023 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.479 111.999 114.554 -0.125 0.000 3.100 8 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 8 T C 0.771 175.388 174.700 -0.138 0.000 1.118 8 T CA -0.172 61.852 62.100 -0.126 0.000 1.058 8 T CB -0.314 68.463 68.868 -0.152 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.848 122.973 121.223 -0.164 0.000 2.452 9 L HA 0.526 4.866 4.340 -0.000 0.000 0.267 9 L C 0.495 177.347 176.870 -0.031 0.000 1.188 9 L CA -0.545 54.233 54.840 -0.103 0.000 0.821 9 L CB 0.920 42.923 42.059 -0.095 0.000 1.102 9 L HN 0.150 nan 8.230 nan 0.000 0.470 10 S N 0.998 116.700 115.700 0.004 0.000 2.541 10 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 10 S C 0.712 175.335 174.600 0.038 0.000 1.112 10 S CA -0.898 57.327 58.200 0.042 0.000 0.925 10 S CB 1.427 64.677 63.200 0.083 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.060 121.639 120.570 0.014 0.000 2.454 11 I HA 0.054 4.224 4.170 -0.000 0.000 0.254 11 I C 0.762 176.788 176.117 -0.151 0.000 1.156 11 I CA 1.634 62.881 61.300 -0.087 0.000 1.433 11 I CB -0.314 37.583 38.000 -0.172 0.000 1.082 11 I HN 0.540 nan 8.210 nan 0.000 0.432 12 F N 2.042 121.997 119.950 0.007 0.000 2.773 12 F HA 0.188 4.715 4.527 -0.000 0.000 0.304 12 F C 0.460 176.265 175.800 0.008 0.000 1.129 12 F CA -0.399 57.605 58.000 0.007 0.000 1.378 12 F CB -0.501 38.502 39.000 0.004 0.000 1.095 12 F HN 0.061 nan 8.300 nan 0.000 0.565 13 D N 2.573 123.055 120.400 0.136 0.000 2.424 13 D HA 0.079 4.719 4.640 -0.000 0.000 0.244 13 D C -1.980 174.368 176.300 0.079 0.000 1.134 13 D CA -1.195 52.862 54.000 0.096 0.000 0.881 13 D CB 0.240 41.078 40.800 0.064 0.000 1.191 13 D HN 0.052 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.011 177.315 177.300 0.043 0.000 1.227 14 P CA -0.535 62.601 63.100 0.060 0.000 0.781 14 P CB 0.807 32.543 31.700 0.060 0.000 0.906 15 V N 0.625 120.556 119.914 0.027 0.000 3.385 15 V HA 0.644 4.764 4.120 -0.000 0.000 0.301 15 V C 0.452 176.554 176.094 0.014 0.000 1.082 15 V CA -0.710 61.596 62.300 0.011 0.000 1.085 15 V CB -0.178 31.640 31.823 -0.009 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.719 124.528 122.820 -0.017 0.000 2.346 16 A HA 0.304 4.624 4.320 -0.000 0.000 0.252 16 A C 1.119 178.729 177.584 0.044 0.000 1.089 16 A CA 0.037 52.069 52.037 -0.009 0.000 0.797 16 A CB -0.322 18.588 19.000 -0.149 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.925 117.864 118.700 0.148 0.000 2.461 17 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 17 N C -0.339 175.365 175.510 0.322 0.000 1.134 17 N CA 0.331 53.511 53.050 0.216 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 -1.303 119.030 120.300 0.054 0.000 2.534 18 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 18 Y C -1.100 174.811 175.900 0.018 0.000 1.031 18 Y CA -1.626 56.496 58.100 0.037 0.000 1.022 18 Y CB 1.250 39.651 38.460 -0.099 0.000 1.292 18 Y HN -0.227 nan 8.280 nan 0.000 0.459 19 R N 2.768 123.261 120.500 -0.010 0.000 2.265 19 R HA 0.681 5.021 4.340 -0.000 0.000 0.328 19 R C 0.163 176.458 176.300 -0.009 0.000 0.969 19 R CA 0.229 56.270 56.100 -0.097 0.000 0.832 19 R CB 1.435 31.724 30.300 -0.019 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.405 127.167 122.820 -0.096 0.000 1.873 20 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 20 A C 0.988 178.592 177.584 0.033 0.000 1.186 20 A CA 1.266 53.326 52.037 0.039 0.000 0.616 20 A CB -0.339 18.669 19.000 0.013 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.201 123.019 122.820 -0.002 0.000 2.386 21 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 21 A C 0.297 177.894 177.584 0.022 0.000 1.082 21 A CA -0.368 51.672 52.037 0.004 0.000 0.789 21 A CB 0.207 19.198 19.000 -0.015 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.740 121.257 120.500 0.027 0.000 2.589 22 R HA 0.581 4.921 4.340 -0.000 0.000 0.293 22 R C -1.152 175.171 176.300 0.039 0.000 0.963 22 R CA -0.445 55.679 56.100 0.040 0.000 0.905 22 R CB 1.344 31.674 30.300 0.050 0.000 1.144 22 R HN 0.676 nan 8.270 nan 0.000 0.459 23 I N 3.433 124.031 120.570 0.046 0.000 2.377 23 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 23 I C 0.150 176.305 176.117 0.064 0.000 0.987 23 I CA -0.586 60.743 61.300 0.048 0.000 1.185 23 I CB 1.495 39.521 38.000 0.043 0.000 1.341 23 I HN 0.296 nan 8.210 nan 0.000 0.455 24 I N 5.052 125.665 120.570 0.072 0.000 2.404 24 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 24 I C -0.826 175.348 176.117 0.094 0.000 0.992 24 I CA -0.473 60.888 61.300 0.102 0.000 1.149 24 I CB 1.694 39.778 38.000 0.139 0.000 1.315 24 I HN 0.515 nan 8.210 nan 0.000 0.446 25 C N 3.433 122.792 119.300 0.098 0.000 2.408 25 C HA 0.495 4.955 4.460 -0.000 0.000 0.321 25 C C 0.457 175.509 174.990 0.104 0.000 1.245 25 C CA -0.577 58.493 59.018 0.087 0.000 1.523 25 C CB 1.489 29.270 27.740 0.069 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.580 119.196 114.554 0.104 0.000 2.817 26 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 26 T C 0.037 174.803 174.700 0.110 0.000 0.964 26 T CA -0.162 62.011 62.100 0.122 0.000 1.085 26 T CB 0.288 69.228 68.868 0.120 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.417 124.069 120.570 0.137 0.000 2.312 27 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 27 I C 0.839 177.064 176.117 0.180 0.000 1.008 27 I CA -0.234 61.145 61.300 0.132 0.000 1.226 27 I CB 0.498 38.569 38.000 0.119 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.967 115.851 108.800 0.140 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 -2.408 172.580 174.900 0.147 0.000 1.312 28 G CA -0.624 44.567 45.100 0.153 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.016 nan 4.420 nan 0.000 0.216 29 P C 2.056 179.385 177.300 0.049 0.000 1.150 29 P CA 1.556 64.711 63.100 0.092 0.000 0.837 29 P CB 0.153 31.873 31.700 0.033 0.000 0.786 30 S N -1.161 114.555 115.700 0.026 0.000 2.419 30 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 30 S C 1.451 176.061 174.600 0.017 0.000 1.016 30 S CA 1.866 60.071 58.200 0.009 0.000 0.974 30 S CB -0.922 62.274 63.200 -0.007 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.629 112.945 114.554 0.033 0.000 3.091 31 T HA 0.300 4.650 4.350 -0.000 0.000 0.277 31 T C 1.107 175.821 174.700 0.025 0.000 0.996 31 T CA -0.359 61.759 62.100 0.031 0.000 0.897 31 T CB 0.230 69.121 68.868 0.038 0.000 1.109 31 T HN 0.177 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.052 119.800 0.019 0.000 2.167 32 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 32 Q C 1.177 177.157 176.000 -0.033 0.000 0.970 32 Q CA 0.797 56.587 55.803 -0.023 0.000 0.855 32 Q CB 0.021 28.716 28.738 -0.072 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.077 114.613 115.700 -0.016 0.000 2.572 33 S HA 0.036 4.506 4.470 -0.000 0.000 0.279 33 S C 1.240 175.835 174.600 -0.009 0.000 1.341 33 S CA -0.508 57.683 58.200 -0.015 0.000 1.043 33 S CB 1.482 64.677 63.200 -0.007 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.259 122.166 119.914 -0.011 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 0.001 0.000 1.055 34 V CA 2.377 64.674 62.300 -0.006 0.000 1.049 34 V CB -1.160 30.659 31.823 -0.007 0.000 0.662 34 V HN 0.958 nan 8.190 nan 0.000 0.455 35 E N 0.318 120.519 120.200 0.001 0.000 2.077 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 35 E C 2.219 178.824 176.600 0.009 0.000 0.989 35 E CA 1.510 57.913 56.400 0.005 0.000 0.800 35 E CB -0.531 29.172 29.700 0.004 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.183 123.008 122.820 0.008 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 0.018 0.000 1.181 36 A CA 1.247 53.292 52.037 0.013 0.000 0.623 36 A CB -0.683 18.324 19.000 0.011 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.180 120.052 121.223 0.015 0.000 2.083 37 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 37 L C 2.594 179.476 176.870 0.020 0.000 1.083 37 L CA 1.714 56.565 54.840 0.018 0.000 0.752 37 L CB -0.355 41.712 42.059 0.013 0.000 0.899 37 L HN 0.322 nan 8.230 nan 0.000 0.433 38 K N -0.023 120.387 120.400 0.017 0.000 2.097 38 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 38 K C 2.055 178.668 176.600 0.022 0.000 1.049 38 K CA 1.278 57.576 56.287 0.018 0.000 0.933 38 K CB -0.426 32.083 32.500 0.014 0.000 0.717 38 K HN 0.349 nan 8.250 nan 0.000 0.442 39 G N 0.504 109.318 108.800 0.023 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 1.299 176.218 174.900 0.032 0.000 1.158 39 G CA 0.514 45.630 45.100 0.027 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.469 121.711 121.223 0.033 0.000 2.046 40 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 40 L C 2.790 179.683 176.870 0.038 0.000 1.077 40 L CA 1.083 55.945 54.840 0.038 0.000 0.747 40 L CB -0.521 41.561 42.059 0.038 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.251 119.341 120.570 0.035 0.000 2.226 41 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 41 I C 2.453 178.592 176.117 0.038 0.000 1.100 41 I CA 1.143 62.466 61.300 0.037 0.000 1.374 41 I CB -0.203 37.817 38.000 0.033 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.237 119.584 119.800 0.034 0.000 2.167 42 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 42 Q C 2.304 178.324 176.000 0.032 0.000 0.970 42 Q CA 1.502 57.325 55.803 0.032 0.000 0.855 42 Q CB -0.086 28.669 28.738 0.027 0.000 0.911 42 Q HN 0.407 nan 8.270 nan 0.000 0.438 43 S N -1.062 114.659 115.700 0.034 0.000 2.453 43 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 43 S C 1.168 175.789 174.600 0.036 0.000 1.005 43 S CA 0.909 59.129 58.200 0.034 0.000 0.949 43 S CB 0.397 63.621 63.200 0.040 0.000 0.774 43 S HN 0.657 nan 8.310 nan 0.000 0.510 44 G N 1.073 109.897 108.800 0.040 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 -0.045 174.884 174.900 0.048 0.000 1.021 44 G CA -0.201 44.925 45.100 0.044 0.000 0.720 44 G HN 0.408 nan 8.290 nan 0.000 0.494 45 M N 1.352 120.981 119.600 0.048 0.000 2.188 45 M HA 0.599 5.079 4.480 -0.000 0.000 0.354 45 M C 0.941 177.273 176.300 0.053 0.000 1.342 45 M CA 0.429 55.760 55.300 0.052 0.000 1.117 45 M CB 0.997 33.627 32.600 0.051 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.316 119.051 115.700 0.058 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 0.057 0.000 1.031 46 S CA -0.315 57.919 58.200 0.058 0.000 0.911 46 S CB 0.495 63.733 63.200 0.062 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.625 121.579 119.914 0.067 0.000 2.638 47 V HA 0.779 4.899 4.120 -0.000 0.000 0.306 47 V C -0.667 175.470 176.094 0.072 0.000 1.052 47 V CA -1.129 61.214 62.300 0.071 0.000 0.885 47 V CB 1.458 33.349 31.823 0.114 0.000 0.999 47 V HN 0.260 nan 8.190 nan 0.000 0.424 48 A N 4.586 127.434 122.820 0.048 0.000 2.276 48 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 48 A C -0.139 177.471 177.584 0.043 0.000 1.229 48 A CA -0.619 51.451 52.037 0.055 0.000 0.851 48 A CB 0.710 19.738 19.000 0.046 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.292 123.843 120.500 0.085 0.000 2.338 49 R HA 0.634 4.974 4.340 -0.000 0.000 0.317 49 R C -1.059 175.315 176.300 0.123 0.000 0.968 49 R CA -0.384 55.767 56.100 0.085 0.000 0.849 49 R CB 0.750 31.175 30.300 0.208 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.547 123.209 119.600 0.104 0.000 2.205 50 M HA 0.254 4.734 4.480 -0.000 0.000 0.344 50 M C -0.409 175.989 176.300 0.163 0.000 1.085 50 M CA -0.854 54.542 55.300 0.161 0.000 1.001 50 M CB 1.669 34.354 32.600 0.141 0.000 1.626 50 M HN 0.409 nan 8.290 nan 0.000 0.442 51 N N 2.149 120.992 118.700 0.238 0.000 2.426 51 N HA 0.259 4.999 4.740 -0.000 0.000 0.257 51 N C -0.572 175.088 175.510 0.251 0.000 1.002 51 N CA -0.248 52.965 53.050 0.270 0.000 0.942 51 N CB 0.567 39.251 38.487 0.329 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 F N 1.209 121.135 119.950 -0.040 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 0.018 0.000 1.151 52 F CA 0.162 58.155 58.000 -0.011 0.000 1.412 52 F CB 0.076 39.037 39.000 -0.064 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 0.040 0.000 2.481 53 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 53 S C 0.146 174.478 174.600 -0.447 0.000 0.996 53 S CA 0.683 58.736 58.200 -0.246 0.000 0.942 53 S CB -0.402 62.549 63.200 -0.415 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.143 117.970 119.070 0.072 0.000 2.797 54 H HA 0.608 5.164 4.556 -0.000 0.000 0.372 54 H C 0.667 175.945 175.328 -0.083 0.000 1.168 54 H CA -0.084 55.949 56.048 -0.024 0.000 1.163 54 H CB 1.370 31.110 29.762 -0.037 0.000 1.778 54 H HN 0.218 nan 8.280 nan 0.000 0.551 55 G N 0.626 109.321 108.800 -0.174 0.000 2.642 55 G HA2 0.054 4.014 3.960 -0.000 0.000 0.231 55 G HA3 0.054 4.014 3.960 -0.000 0.000 0.231 55 G C -0.490 174.259 174.900 -0.251 0.000 1.338 55 G CA -0.216 44.621 45.100 -0.438 0.000 0.883 55 G HN 1.277 nan 8.290 nan 0.000 0.570 56 S N -3.297 112.247 115.700 -0.261 0.000 2.672 56 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 56 S C 0.525 175.082 174.600 -0.072 0.000 1.171 56 S CA 0.322 58.445 58.200 -0.128 0.000 0.817 56 S CB 1.247 64.385 63.200 -0.104 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.173 119.086 119.070 -0.261 0.000 2.387 57 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 57 H C 1.984 177.213 175.328 -0.164 0.000 1.090 57 H CA 1.626 57.403 56.048 -0.451 0.000 1.332 57 H CB 0.149 29.553 29.762 -0.595 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.578 120.813 120.200 0.057 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 0.043 0.000 0.991 58 E CA 0.929 57.370 56.400 0.068 0.000 0.799 58 E CB -0.079 29.648 29.700 0.044 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.759 120.971 120.300 -0.145 0.000 2.145 59 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 59 Y C 2.287 178.067 175.900 -0.200 0.000 1.145 59 Y CA 2.071 60.039 58.100 -0.219 0.000 1.148 59 Y CB -0.188 38.047 38.460 -0.375 0.000 0.981 59 Y HN 0.199 nan 8.280 nan 0.000 0.507 60 H N -0.702 118.386 119.070 0.029 0.000 2.423 60 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 60 H C 2.061 177.444 175.328 0.092 0.000 1.075 60 H CA 1.584 57.639 56.048 0.011 0.000 1.342 60 H CB -0.279 29.419 29.762 -0.106 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.718 120.666 119.800 0.247 0.000 2.084 61 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 61 Q C 2.074 178.115 176.000 0.068 0.000 0.978 61 Q CA 1.967 57.911 55.803 0.235 0.000 0.844 61 Q CB -0.223 28.676 28.738 0.269 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.419 114.112 114.554 -0.037 0.000 2.746 62 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 62 T C 1.716 176.353 174.700 -0.105 0.000 1.039 62 T CA 1.698 63.736 62.100 -0.104 0.000 1.142 62 T CB -0.576 68.160 68.868 -0.219 0.000 0.866 62 T HN 0.373 nan 8.240 nan 0.000 0.444 63 T N 1.941 116.421 114.554 -0.123 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 0.009 0.000 1.039 63 T CA 0.853 62.919 62.100 -0.056 0.000 1.142 63 T CB -0.392 68.483 68.868 0.011 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.517 122.114 120.570 0.046 0.000 2.179 64 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 64 I C 2.340 178.460 176.117 0.005 0.000 1.088 64 I CA 0.989 62.311 61.300 0.036 0.000 1.357 64 I CB -0.325 37.705 38.000 0.050 0.000 1.051 64 I HN 0.175 nan 8.210 nan 0.000 0.409 65 N N 1.035 119.735 118.700 0.001 0.000 2.142 65 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 65 N C 1.552 177.053 175.510 -0.015 0.000 1.023 65 N CA 1.253 54.297 53.050 -0.010 0.000 0.852 65 N CB -0.690 37.792 38.487 -0.009 0.000 0.998 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 N N 0.417 119.105 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 66 N C 1.785 177.289 175.510 -0.010 0.000 1.019 66 N CA 0.433 53.471 53.050 -0.020 0.000 0.856 66 N CB -0.499 37.968 38.487 -0.033 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.990 120.901 119.914 -0.005 0.000 2.307 67 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 67 V C 2.272 178.363 176.094 -0.005 0.000 1.045 67 V CA 1.500 63.801 62.300 0.001 0.000 1.024 67 V CB -0.352 31.476 31.823 0.008 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.441 120.052 120.500 -0.011 0.000 2.081 68 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 68 R C 2.464 178.755 176.300 -0.015 0.000 1.131 68 R CA 1.741 57.830 56.100 -0.018 0.000 0.960 68 R CB -0.349 29.936 30.300 -0.025 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.075 119.868 119.800 -0.012 0.000 2.084 69 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 69 Q C 2.001 177.998 176.000 -0.005 0.000 0.978 69 Q CA 1.644 57.441 55.803 -0.010 0.000 0.844 69 Q CB -0.047 28.685 28.738 -0.010 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 A N 0.691 123.509 122.820 -0.003 0.000 1.902 70 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 70 A C 2.255 179.842 177.584 0.005 0.000 1.181 70 A CA 1.624 53.662 52.037 0.002 0.000 0.623 70 A CB -0.877 18.126 19.000 0.005 0.000 0.818 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 A N -0.136 122.685 122.820 0.003 0.000 1.902 71 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 71 A C 2.495 180.080 177.584 0.002 0.000 1.181 71 A CA 2.033 54.072 52.037 0.004 0.000 0.623 71 A CB -0.983 18.016 19.000 -0.001 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 -0.005 0.000 1.902 72 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.001 0.000 1.181 72 A CA 1.698 53.731 52.037 -0.006 0.000 0.623 72 A CB -0.520 18.473 19.000 -0.012 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.742 119.459 120.200 0.002 0.000 2.204 73 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 73 E C 1.246 177.853 176.600 0.010 0.000 0.990 73 E CA 0.714 57.117 56.400 0.005 0.000 0.821 73 E CB -0.089 29.614 29.700 0.004 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.830 120.401 121.223 0.014 0.000 2.693 74 L HA 0.237 4.577 4.340 -0.000 0.000 0.235 74 L C 0.870 177.756 176.870 0.027 0.000 1.127 74 L CA -0.006 54.846 54.840 0.020 0.000 0.914 74 L CB 0.571 42.643 42.059 0.022 0.000 1.193 74 L HN 0.169 nan 8.230 nan 0.000 0.502 75 G N 1.691 110.505 108.800 0.023 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 45.626 45.100 0.031 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.845 116.087 119.914 0.031 0.000 3.130 76 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 76 V C -0.336 175.768 176.094 0.016 0.000 1.158 76 V CA -1.959 60.363 62.300 0.037 0.000 1.029 76 V CB 2.249 34.099 31.823 0.045 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.141 120.850 118.700 0.015 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 0.006 0.000 0.985 77 N CA -0.326 52.721 53.050 -0.006 0.000 0.921 77 N CB 1.993 40.469 38.487 -0.020 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.580 122.149 120.570 -0.001 0.000 2.406 78 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 78 I C 0.573 176.689 176.117 -0.002 0.000 0.999 78 I CA -1.069 60.237 61.300 0.009 0.000 1.124 78 I CB 1.088 39.096 38.000 0.013 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.586 130.409 122.820 0.005 0.000 2.445 79 A HA 0.552 4.872 4.320 -0.000 0.000 0.242 79 A C -0.086 177.485 177.584 -0.021 0.000 1.075 79 A CA 0.008 52.040 52.037 -0.009 0.000 0.777 79 A CB 0.206 19.209 19.000 0.006 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.428 121.969 120.570 -0.048 0.000 2.406 80 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 80 I C 0.399 176.433 176.117 -0.138 0.000 0.999 80 I CA -0.131 61.130 61.300 -0.064 0.000 1.124 80 I CB 1.844 39.815 38.000 -0.048 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.360 130.055 122.820 -0.208 0.000 2.342 81 A HA 0.709 5.029 4.320 -0.000 0.000 0.323 81 A C -1.079 176.279 177.584 -0.377 0.000 1.125 81 A CA -0.525 51.240 52.037 -0.455 0.000 0.785 81 A CB 1.318 19.770 19.000 -0.914 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.472 123.466 121.223 -0.382 0.000 2.280 82 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 82 L C -0.927 175.781 176.870 -0.270 0.000 1.023 82 L CA -0.524 54.130 54.840 -0.310 0.000 0.819 82 L CB 0.965 42.791 42.059 -0.389 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.288 124.625 120.400 -0.105 0.000 2.456 83 D HA 0.125 4.765 4.640 -0.000 0.000 0.219 83 D C 0.010 176.362 176.300 0.088 0.000 1.126 83 D CA -0.152 53.895 54.000 0.078 0.000 0.890 83 D CB 1.088 42.016 40.800 0.214 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.593 115.166 114.554 0.031 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 0.097 0.000 1.065 84 T CA -0.376 61.747 62.100 0.039 0.000 1.105 84 T CB 1.951 70.822 68.868 0.004 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.932 122.398 120.400 0.110 0.000 2.025 85 K HA 0.158 4.478 4.320 -0.000 0.000 0.207 85 K C 1.182 177.794 176.600 0.021 0.000 1.049 85 K CA 1.097 57.413 56.287 0.048 0.000 0.933 85 K CB -1.006 31.519 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.860 109.684 108.800 0.040 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 -2.706 172.201 174.900 0.012 0.000 1.412 86 G CA -0.465 44.660 45.100 0.043 0.000 0.864 86 G HN 0.219 nan 8.290 nan 0.000 0.544 87 P HA 0.317 nan 4.420 nan 0.000 0.271 87 P C -0.287 176.946 177.300 -0.111 0.000 1.216 87 P CA 0.517 63.617 63.100 0.001 0.000 0.771 87 P CB 0.858 32.603 31.700 0.075 0.000 0.864 88 E N 1.929 122.069 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 88 E C -0.442 176.092 176.600 -0.109 0.000 0.885 88 E CA -0.881 55.435 56.400 -0.141 0.000 0.767 88 E CB 1.932 31.578 29.700 -0.090 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.612 123.104 120.570 -0.129 0.000 2.336 89 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 89 I C 0.075 176.182 176.117 -0.017 0.000 0.991 89 I CA -0.465 60.792 61.300 -0.071 0.000 1.227 89 I CB 0.794 38.739 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.137 123.644 120.500 0.013 0.000 2.795 90 R HA 0.468 4.808 4.340 -0.000 0.000 0.275 90 R C -0.316 176.021 176.300 0.061 0.000 0.981 90 R CA -0.752 55.376 56.100 0.046 0.000 0.917 90 R CB 2.544 32.873 30.300 0.047 0.000 1.202 90 R HN 0.726 nan 8.270 nan 0.000 0.469 91 T N -1.121 113.505 114.554 0.120 0.000 2.766 91 T HA 0.290 4.640 4.350 -0.000 0.000 0.295 91 T C 0.921 175.692 174.700 0.119 0.000 1.024 91 T CA -0.324 61.877 62.100 0.168 0.000 1.018 91 T CB 1.031 70.059 68.868 0.265 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.011 108.881 108.800 0.155 0.000 2.504 92 G HA2 0.440 4.400 3.960 -0.000 0.000 0.257 92 G HA3 0.440 4.400 3.960 -0.000 0.000 0.257 92 G C -0.381 174.365 174.900 -0.257 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 -0.807 118.846 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 -0.000 0.000 0.242 93 Q C -1.345 174.347 176.000 -0.514 0.000 0.932 93 Q CA 0.017 55.649 55.803 -0.285 0.000 0.891 93 Q CB 1.594 30.273 28.738 -0.099 0.000 1.222 93 Q HN 0.339 nan 8.270 nan 0.000 0.453 94 F N -0.304 119.666 119.950 0.033 0.000 2.492 94 F HA 0.301 4.828 4.527 -0.000 0.000 0.327 94 F C 0.213 176.027 175.800 0.024 0.000 1.079 94 F CA -1.195 56.820 58.000 0.026 0.000 0.967 94 F CB 0.959 39.935 39.000 -0.039 0.000 1.169 94 F HN 0.173 nan 8.300 nan 0.000 0.472 95 V N 2.052 122.097 119.914 0.218 0.000 2.673 95 V HA 0.298 4.418 4.120 -0.000 0.000 0.303 95 V C 0.970 177.128 176.094 0.107 0.000 1.046 95 V CA 1.053 63.428 62.300 0.126 0.000 1.126 95 V CB 0.364 32.253 31.823 0.108 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 0.693 45.821 45.100 0.047 0.000 0.676 96 G HN 2.265 nan 8.290 nan 0.000 0.528 97 G N -1.117 107.729 108.800 0.076 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 0.153 175.120 174.900 0.111 0.000 0.997 97 G CA 1.352 46.501 45.100 0.081 0.000 0.621 97 G HN 1.739 nan 8.290 nan 0.000 0.534 98 D N -0.720 119.730 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 -0.000 0.000 0.257 98 D C -0.563 175.645 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.528 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 1.003 123.570 122.820 -0.421 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 51.117 52.037 -0.491 0.000 0.761 99 A CB 1.323 19.782 19.000 -0.901 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.622 124.387 119.914 -0.248 0.000 2.322 100 V HA 0.234 4.354 4.120 -0.000 0.000 0.258 100 V C -0.042 175.967 176.094 -0.141 0.000 1.074 100 V CA -0.135 62.056 62.300 -0.182 0.000 0.909 100 V CB 0.477 32.233 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.724 124.233 119.600 -0.152 0.000 2.108 101 M HA 0.394 4.874 4.480 -0.000 0.000 0.347 101 M C 0.275 176.556 176.300 -0.032 0.000 1.326 101 M CA 0.219 55.471 55.300 -0.081 0.000 1.126 101 M CB 0.385 32.939 32.600 -0.076 0.000 1.606 101 M HN 0.578 nan 8.290 nan 0.000 0.462 102 E N 2.228 122.419 120.200 -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 -0.004 0.000 0.856 102 E CB 2.021 31.718 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.535 121.040 120.500 0.008 0.000 2.537 103 R HA 0.122 4.462 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 1.333 57.439 56.100 0.011 0.000 1.057 103 R CB 0.046 30.351 30.300 0.007 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.175 110.982 108.800 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 0.180 175.083 174.900 0.004 0.000 1.010 104 G CA 0.121 45.226 45.100 0.008 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.386 123.210 122.820 0.006 0.000 2.466 105 A HA 0.583 4.903 4.320 -0.000 0.000 0.238 105 A C 0.696 178.272 177.584 -0.015 0.000 1.074 105 A CA 1.499 53.539 52.037 0.004 0.000 0.774 105 A CB 0.224 19.231 19.000 0.012 0.000 1.015 105 A HN 0.847 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 0.507 4.857 4.350 -0.000 0.000 0.286 106 T C 0.068 174.700 174.700 -0.113 0.000 0.973 106 T CA 0.117 62.156 62.100 -0.102 0.000 1.035 106 T CB 0.167 68.970 68.868 -0.108 0.000 0.932 106 T HN 1.183 nan 8.240 nan 0.000 0.469 107 C N 2.548 121.718 119.300 -0.217 0.000 3.154 107 C HA 0.859 5.319 4.460 -0.000 0.000 0.312 107 C C -1.747 172.970 174.990 -0.455 0.000 1.349 107 C CA -1.227 57.703 59.018 -0.146 0.000 1.518 107 C CB 0.321 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 0.877 121.150 120.300 -0.045 0.000 2.350 108 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 108 Y C 0.299 176.008 175.900 -0.319 0.000 0.961 108 Y CA -0.689 57.323 58.100 -0.148 0.000 1.100 108 Y CB 2.064 40.442 38.460 -0.136 0.000 1.179 108 Y HN 0.827 nan 8.280 nan 0.000 0.454 109 V N 0.496 120.247 119.914 -0.272 0.000 2.417 109 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 109 V C -0.486 175.451 176.094 -0.262 0.000 1.024 109 V CA -0.274 61.733 62.300 -0.487 0.000 0.861 109 V CB 1.434 32.943 31.823 -0.524 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.567 116.976 114.554 -0.241 0.000 2.907 110 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 110 T C 0.787 175.469 174.700 -0.030 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.869 70.636 68.868 -0.168 0.000 1.084 110 T HN 1.163 nan 8.240 nan 0.000 0.483 111 T N 0.025 114.583 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 -0.000 0.000 0.253 111 T C 0.367 175.244 174.700 0.295 0.000 1.047 111 T CA -0.370 61.769 62.100 0.066 0.000 0.944 111 T CB -0.152 68.696 68.868 -0.034 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.709 124.265 120.400 0.259 0.000 2.412 112 D HA 0.094 4.734 4.640 -0.000 0.000 0.257 112 D C -1.027 175.449 176.300 0.293 0.000 1.217 112 D CA -2.166 51.991 54.000 0.261 0.000 0.897 112 D CB 1.519 42.468 40.800 0.248 0.000 1.132 112 D HN 0.105 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 0.578 63.592 63.100 -0.144 0.000 0.787 113 P CB 0.078 31.757 31.700 -0.036 0.000 0.788 114 A N -0.347 122.435 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.133 4.320 -0.000 0.000 0.223 114 A C 1.638 179.006 177.584 -0.361 0.000 1.169 114 A CA 1.469 53.398 52.037 -0.181 0.000 0.655 114 A CB -1.820 17.087 19.000 -0.156 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 2.195 177.883 175.800 -0.186 0.000 1.097 115 F CA 0.232 58.173 58.000 -0.099 0.000 1.330 115 F CB 0.071 39.092 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.266 122.878 122.820 -0.346 0.000 2.015 116 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 116 A C 1.476 178.969 177.584 -0.153 0.000 1.163 116 A CA 1.936 53.725 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 -1.463 118.856 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 -0.000 0.000 0.231 117 D C 0.379 176.647 176.300 -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 40.500 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.383 120.005 120.400 -0.020 0.000 3.147 118 K HA 0.383 4.703 4.320 -0.000 0.000 0.190 118 K C 0.435 177.160 176.600 0.209 0.000 1.094 118 K CA -0.741 55.573 56.287 0.045 0.000 1.024 118 K CB 0.405 32.873 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.114 110.036 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.362 3.960 -0.000 0.000 0.250 119 G HA3 0.402 4.362 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 0.351 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 -3.224 111.653 114.554 0.539 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 0.336 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 0.227 120.708 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 121 K C 0.926 177.660 176.600 0.224 0.000 1.047 121 K CA 1.944 58.284 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 -0.057 4.583 4.640 -0.000 0.000 0.200 122 D C 0.280 176.774 176.300 0.322 0.000 0.976 122 D CA 1.183 55.334 54.000 0.252 0.000 0.831 122 D CB 0.205 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 -0.308 120.298 120.400 0.343 0.000 2.571 123 K HA 0.319 4.638 4.320 -0.000 0.000 0.252 123 K C -1.750 175.071 176.600 0.368 0.000 0.956 123 K CA -0.571 55.861 56.287 0.243 0.000 0.822 123 K CB 1.181 33.692 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.924 120.976 119.950 0.169 0.000 2.715 124 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 124 F C -1.778 174.134 175.800 0.187 0.000 1.141 124 F CA -1.316 56.811 58.000 0.212 0.000 0.950 124 F CB 0.607 39.804 39.000 0.330 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.145 122.562 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 125 Y C -1.045 174.934 175.900 0.132 0.000 1.092 125 Y CA -1.367 56.786 58.100 0.088 0.000 1.150 125 Y CB 1.053 39.588 38.460 0.125 0.000 1.200 125 Y HN 0.611 nan 8.280 nan 0.000 0.472 126 I N 5.729 126.048 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 126 I C -0.222 175.409 176.117 -0.811 0.000 1.001 126 I CA -0.708 60.363 61.300 -0.381 0.000 1.119 126 I CB 1.772 39.688 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.832 124.888 120.400 -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 0.090 53.809 54.000 -0.468 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 2.064 122.255 120.300 -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 -1.115 56.943 58.100 -0.070 0.000 1.234 128 Y CB 0.978 39.413 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.060 122.812 119.800 -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 1.003 56.720 55.803 -0.142 0.000 0.875 129 Q CB 0.087 28.812 28.738 -0.022 0.000 0.927 129 Q HN 0.681 nan 8.270 nan 0.000 0.450 130 N N 0.550 118.849 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 130 N C 1.402 176.462 175.510 -0.750 0.000 1.156 130 N CA -0.051 52.594 53.050 -0.676 0.000 0.839 130 N CB 0.071 38.205 38.487 -0.588 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.695 121.501 121.223 -0.696 0.000 1.997 131 L HA -0.209 4.131 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 1.774 56.432 54.840 -0.304 0.000 0.763 131 L CB -0.870 41.112 42.059 -0.128 0.000 0.890 131 L HN 0.046 nan 8.230 nan 0.000 0.434 132 S N -0.761 114.884 115.700 -0.091 0.000 2.382 132 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 132 S C 1.808 176.427 174.600 0.032 0.000 1.027 132 S CA 1.432 59.659 58.200 0.044 0.000 0.991 132 S CB -0.259 62.962 63.200 0.034 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.543 120.901 120.400 -0.070 0.000 2.211 133 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 133 K C 1.717 178.306 176.600 -0.019 0.000 1.050 133 K CA 0.824 57.072 56.287 -0.065 0.000 0.945 133 K CB -0.095 32.353 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.964 120.871 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 134 V C 0.785 176.905 176.094 0.042 0.000 1.090 134 V CA 0.512 62.834 62.300 0.036 0.000 1.101 134 V CB 0.602 32.490 31.823 0.109 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.662 120.603 119.914 0.045 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 61.661 62.300 0.020 0.000 0.967 135 V CB 1.725 33.542 31.823 -0.010 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.636 123.124 120.500 -0.020 0.000 2.888 136 R HA 0.499 4.839 4.340 -0.000 0.000 0.266 136 R C -2.825 173.406 176.300 -0.116 0.000 1.020 136 R CA -2.123 53.963 56.100 -0.022 0.000 0.963 136 R CB 1.369 31.668 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.077 nan 4.420 nan 0.000 0.260 137 P C 0.537 177.743 177.300 -0.155 0.000 1.172 137 P CA 1.399 64.408 63.100 -0.151 0.000 0.760 137 P CB 0.444 32.083 31.700 -0.101 0.000 0.773 138 G N 2.567 111.236 108.800 -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 0.472 175.089 174.900 -0.473 0.000 1.044 138 G CA -0.464 44.465 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 -0.412 0.000 1.262 139 N CA 0.502 53.367 53.050 -0.310 0.000 0.880 139 N CB 0.051 38.448 38.487 -0.150 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.343 120.605 120.300 -0.063 0.000 2.420 140 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 140 Y C 0.376 176.224 175.900 -0.087 0.000 1.094 140 Y CA -0.541 57.537 58.100 -0.036 0.000 1.126 140 Y CB 1.173 39.633 38.460 -0.000 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.878 124.562 120.570 0.189 0.000 2.439 141 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 141 I C -1.335 174.969 176.117 0.311 0.000 1.023 141 I CA -0.858 60.526 61.300 0.140 0.000 1.100 141 I CB 0.753 38.818 38.000 0.107 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.668 127.036 120.300 0.112 0.000 2.313 142 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 142 Y C 0.256 176.215 175.900 0.098 0.000 1.071 142 Y CA -1.265 56.889 58.100 0.090 0.000 1.169 142 Y CB 1.024 39.519 38.460 0.059 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.554 123.277 120.570 0.255 0.000 2.582 143 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 143 I C -0.547 175.659 176.117 0.149 0.000 1.066 143 I CA -0.837 60.583 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 0.541 nan 8.210 nan 0.000 0.421 144 D N 4.790 125.269 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 144 D C -0.069 176.275 176.300 0.074 0.000 1.103 144 D CA 1.078 55.147 54.000 0.115 0.000 0.710 144 D CB -0.642 40.259 40.800 0.168 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.898 118.541 120.400 0.065 0.000 3.059 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 145 D C 1.107 177.409 176.300 0.003 0.000 1.079 145 D CA 1.846 55.868 54.000 0.037 0.000 0.986 145 D CB -1.480 39.331 40.800 0.018 0.000 1.090 145 D HN 1.235 nan 8.370 nan 0.000 0.428 146 G N 0.213 109.022 108.800 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 1.148 175.853 174.900 -0.326 0.000 0.981 146 G CA 0.497 45.488 45.100 -0.182 0.000 0.665 146 G HN 0.512 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 1.382 177.361 176.117 -0.231 0.000 1.104 147 I CA 0.722 61.861 61.300 -0.268 0.000 1.397 147 I CB -0.015 37.763 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.883 123.074 121.223 -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 0.042 0.000 1.044 148 L CA 0.118 54.982 54.840 0.040 0.000 0.807 148 L CB 0.714 42.864 42.059 0.152 0.000 1.192 148 L HN -0.043 nan 8.230 nan 0.000 0.425 149 I N 6.753 127.341 120.570 0.030 0.000 2.359 149 I HA 0.302 4.471 4.170 -0.000 0.000 0.284 149 I C -0.607 175.625 176.117 0.190 0.000 1.018 149 I CA -0.423 60.952 61.300 0.125 0.000 1.173 149 I CB 1.026 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 6.036 127.403 121.223 0.240 0.000 2.357 150 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 150 L C -0.064 176.935 176.870 0.216 0.000 1.080 150 L CA -0.521 54.429 54.840 0.183 0.000 0.803 150 L CB 1.276 43.426 42.059 0.153 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.448 121.322 119.800 0.123 0.000 2.316 151 Q HA 0.406 4.746 4.340 -0.000 0.000 0.264 151 Q C -1.250 174.689 176.000 -0.103 0.000 0.987 151 Q CA -0.754 55.046 55.803 -0.005 0.000 0.852 151 Q CB 2.311 31.021 28.738 -0.045 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 -0.169 0.000 2.479 152 V HA -0.027 4.093 4.120 -0.000 0.000 0.281 152 V C 0.655 176.634 176.094 -0.193 0.000 1.031 152 V CA 0.180 62.369 62.300 -0.185 0.000 1.038 152 V CB 1.126 32.829 31.823 -0.201 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.001 122.695 119.800 -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 -0.144 0.000 0.891 153 Q CB 0.682 29.350 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.955 114.636 115.700 -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 -0.938 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.699 63.869 63.200 -0.050 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.059 120.119 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 -0.000 0.000 0.273 155 H C 1.109 176.444 175.328 0.011 0.000 1.157 155 H CA -0.167 55.875 56.048 -0.011 0.000 1.402 155 H CB 1.143 30.892 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.671 122.940 120.200 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 0.102 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 0.244 176.561 176.300 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 -1.115 119.080 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 158 E C 0.673 177.261 176.600 -0.020 0.000 1.024 158 E CA 0.856 57.236 56.400 -0.034 0.000 0.861 158 E CB 0.112 29.785 29.700 -0.045 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.882 118.918 119.800 -0.000 0.000 2.140 159 Q HA 0.127 4.467 4.340 -0.000 0.000 0.227 159 Q C -0.548 175.447 176.000 -0.008 0.000 0.798 159 Q CA 0.130 55.931 55.803 -0.003 0.000 0.987 159 Q CB 1.861 30.604 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.833 115.393 114.554 0.010 0.000 2.916 160 T HA 0.537 4.887 4.350 -0.000 0.000 0.298 160 T C -0.943 173.780 174.700 0.037 0.000 1.031 160 T CA -0.505 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.505 70.355 68.868 -0.029 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.341 123.557 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 161 L C 0.482 177.304 176.870 -0.079 0.000 1.014 161 L CA -0.879 53.919 54.840 -0.070 0.000 0.815 161 L CB 1.683 43.658 42.059 -0.139 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.610 122.752 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 162 E C -1.380 175.041 176.600 -0.299 0.000 1.037 162 E CA -0.457 55.756 56.400 -0.312 0.000 0.854 162 E CB 1.055 30.666 29.700 -0.149 0.000 1.051 162 E HN 0.596 nan 8.360 nan 0.000 0.409 163 C N 3.281 122.367 119.300 -0.356 0.000 2.614 163 C HA 0.452 4.912 4.460 -0.000 0.000 0.320 163 C C -0.006 174.882 174.990 -0.169 0.000 1.200 163 C CA -0.650 58.245 59.018 -0.204 0.000 1.700 163 C CB 1.694 29.354 27.740 -0.133 0.000 2.275 163 C HN 0.723 nan 8.230 nan 0.000 0.492 164 T N 1.808 116.306 114.554 -0.092 0.000 2.845 164 T HA 0.358 4.708 4.350 -0.000 0.000 0.288 164 T C -0.098 174.605 174.700 0.006 0.000 0.980 164 T CA -0.206 61.868 62.100 -0.044 0.000 1.071 164 T CB 0.867 69.722 68.868 -0.021 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.345 124.268 119.914 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 -0.034 62.292 62.300 0.044 0.000 0.932 165 V CB 0.574 32.420 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 0.604 175.320 174.700 0.027 0.000 1.105 166 T CA 0.358 62.494 62.100 0.061 0.000 1.104 166 T CB -0.081 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 -0.101 118.611 118.700 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 0.000 0.000 0.838 167 N CB 1.617 40.083 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.286 115.997 115.700 0.017 0.000 2.565 168 S HA 0.363 4.833 4.470 -0.000 0.000 0.276 168 S C -0.878 173.786 174.600 0.106 0.000 1.326 168 S CA 0.146 58.369 58.200 0.037 0.000 1.045 168 S CB -0.287 62.925 63.200 0.019 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.268 119.304 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 -0.000 0.000 0.313 169 H C -1.099 174.170 175.328 -0.098 0.000 1.103 169 H CA -0.367 55.639 56.048 -0.069 0.000 1.437 169 H CB 0.406 30.129 29.762 -0.065 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.979 120.257 114.554 -0.461 0.000 2.832 170 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 170 T C 0.387 174.697 174.700 -0.651 0.000 0.968 170 T CA -0.350 61.483 62.100 -0.445 0.000 1.107 170 T CB -0.225 68.465 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.520 120.790 120.570 -0.500 0.000 2.465 171 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 171 I C 0.319 176.232 176.117 -0.340 0.000 1.014 171 I CA -0.901 60.154 61.300 -0.408 0.000 1.093 171 I CB 2.035 39.837 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.687 118.312 115.700 -0.125 0.000 2.666 172 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 172 S C -0.283 174.460 174.600 0.239 0.000 1.149 172 S CA -0.784 57.429 58.200 0.021 0.000 1.020 172 S CB 0.579 63.785 63.200 0.009 0.000 1.127 172 S HN 0.649 nan 8.310 nan 0.000 0.537 173 D N 1.055 121.598 120.400 0.238 0.000 2.488 173 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 173 D C 0.206 176.579 176.300 0.122 0.000 1.138 173 D CA 0.794 54.904 54.000 0.183 0.000 0.873 173 D CB -0.143 40.708 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.251 120.799 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 -0.000 0.000 0.263 174 R C -0.210 176.144 176.300 0.091 0.000 1.053 174 R CA 0.276 56.417 56.100 0.069 0.000 0.705 174 R CB -1.244 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 0.242 120.819 120.500 0.129 0.000 2.615 175 R HA 0.316 4.656 4.340 -0.000 0.000 0.270 175 R C 1.017 177.377 176.300 0.101 0.000 1.081 175 R CA 0.849 57.017 56.100 0.113 0.000 1.154 175 R CB 0.632 31.006 30.300 0.124 0.000 1.063 175 R HN 0.321 nan 8.270 nan 0.000 0.519 176 G N 0.428 109.274 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.366 3.960 -0.000 0.000 0.257 176 G HA3 0.406 4.366 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 44.807 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.326 120.278 119.914 0.064 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 0.060 0.000 1.073 177 V CA -1.303 61.056 62.300 0.100 0.000 0.956 177 V CB 2.016 33.914 31.823 0.125 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.738 121.497 118.700 0.098 0.000 2.469 178 N HA 0.665 5.405 4.740 -0.000 0.000 0.286 178 N C -1.875 173.624 175.510 -0.019 0.000 1.275 178 N CA -0.567 52.508 53.050 0.041 0.000 0.790 178 N CB 2.115 40.647 38.487 0.076 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.084 123.279 121.223 -0.046 0.000 2.480 179 L HA 0.329 4.669 4.340 -0.000 0.000 0.253 179 L C -1.824 174.988 176.870 -0.097 0.000 1.324 179 L CA -1.534 53.267 54.840 -0.065 0.000 0.916 179 L CB 1.010 43.085 42.059 0.028 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 1.090 178.328 177.300 -0.102 0.000 1.151 180 P CA 0.791 63.802 63.100 -0.148 0.000 0.787 180 P CB 0.509 32.062 31.700 -0.244 0.000 0.788 181 G N -1.584 107.157 108.800 -0.099 0.000 3.707 181 G HA2 0.256 4.216 3.960 -0.000 0.000 0.286 181 G HA3 0.256 4.216 3.960 -0.000 0.000 0.286 181 G C -0.452 174.384 174.900 -0.106 0.000 1.112 181 G CA -0.015 45.014 45.100 -0.118 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.633 119.890 119.300 -0.072 0.000 2.547 182 C HA 0.410 4.870 4.460 -0.000 0.000 0.313 182 C C -0.939 174.053 174.990 0.003 0.000 1.191 182 C CA -1.257 57.749 59.018 -0.020 0.000 1.474 182 C CB 1.879 29.633 27.740 0.023 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.756 123.164 120.400 0.014 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 0.064 0.000 1.190 183 D CA 0.246 54.259 54.000 0.023 0.000 0.905 183 D CB 1.014 41.822 40.800 0.015 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.971 122.914 119.914 0.050 0.000 2.555 184 V HA 0.031 4.151 4.120 -0.000 0.000 0.286 184 V C 0.850 176.973 176.094 0.049 0.000 1.044 184 V CA -0.138 62.203 62.300 0.069 0.000 1.026 184 V CB 1.283 33.134 31.823 0.046 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.444 123.941 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 -0.000 0.000 0.269 185 D C 0.154 176.543 176.300 0.148 0.000 1.319 185 D CA -0.424 53.654 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 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.466 121.743 121.223 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 -1.224 53.670 54.840 0.089 0.000 0.857 186 L CB -0.259 41.823 42.059 0.038 0.000 1.113 186 L HN -0.021 nan 8.230 nan 0.000 0.504 187 P HA 0.007 nan 4.420 nan 0.000 0.270 187 P C 0.023 177.360 177.300 0.060 0.000 1.223 187 P CA -0.179 62.958 63.100 0.061 0.000 0.785 187 P CB 0.613 32.350 31.700 0.061 0.000 0.923 188 A N 1.386 124.232 122.820 0.043 0.000 1.930 188 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 188 A C 0.808 178.428 177.584 0.060 0.000 1.175 188 A CA 1.427 53.489 52.037 0.043 0.000 0.627 188 A CB -0.491 18.523 19.000 0.023 0.000 0.815 188 A HN 0.411 nan 8.150 nan 0.000 0.443 189 V N 1.109 121.054 119.914 0.052 0.000 2.483 189 V HA 0.372 4.492 4.120 -0.000 0.000 0.297 189 V C 0.388 176.513 176.094 0.052 0.000 1.027 189 V CA -0.307 62.023 62.300 0.050 0.000 0.855 189 V CB 1.459 33.305 31.823 0.038 0.000 0.995 189 V HN 0.569 nan 8.190 nan 0.000 0.424 190 S N 4.632 120.365 115.700 0.055 0.000 2.617 190 S HA 0.476 4.946 4.470 -0.000 0.000 0.259 190 S C 1.481 176.111 174.600 0.051 0.000 1.301 190 S CA 0.250 58.481 58.200 0.053 0.000 0.984 190 S CB 1.404 64.633 63.200 0.049 0.000 0.954 190 S HN 1.075 nan 8.310 nan 0.000 0.572 191 A N 0.836 123.685 122.820 0.049 0.000 1.930 191 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.613 53.678 52.037 0.047 0.000 0.627 191 A CB -0.898 18.126 19.000 0.041 0.000 0.815 191 A HN 0.917 nan 8.150 nan 0.000 0.443 192 K N -0.392 120.040 120.400 0.053 0.000 2.057 192 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 192 K C 1.238 177.900 176.600 0.104 0.000 1.049 192 K CA 1.661 57.989 56.287 0.068 0.000 0.931 192 K CB -0.258 32.278 32.500 0.059 0.000 0.714 192 K HN 0.354 nan 8.250 nan 0.000 0.440 193 D N 0.539 120.988 120.400 0.082 0.000 2.123 193 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 193 D C 2.019 178.356 176.300 0.061 0.000 0.992 193 D CA 1.070 55.110 54.000 0.066 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 0.158 120.696 120.500 0.063 0.000 2.091 194 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 194 R C 2.193 178.546 176.300 0.087 0.000 1.136 194 R CA 0.767 56.903 56.100 0.060 0.000 0.959 194 R CB -0.153 30.180 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.789 120.775 119.914 0.120 0.000 2.871 195 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 195 V C 1.188 177.447 176.094 0.275 0.000 1.082 195 V CA 1.538 63.952 62.300 0.190 0.000 1.105 195 V CB -0.232 31.689 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.100 120.620 120.400 0.200 0.000 2.137 196 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 196 D C 2.145 178.421 176.300 -0.040 0.000 0.970 196 D CA 0.952 55.024 54.000 0.120 0.000 0.837 196 D CB -0.100 40.734 40.800 0.056 0.000 0.981 196 D HN 0.301 nan 8.370 nan 0.000 0.475 197 L N 0.396 121.607 121.223 -0.020 0.000 2.046 197 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 197 L C 2.454 179.319 176.870 -0.008 0.000 1.077 197 L CA 0.938 55.753 54.840 -0.043 0.000 0.747 197 L CB -0.264 41.781 42.059 -0.023 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.035 119.863 119.800 0.048 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 0.059 0.000 0.977 198 Q CA 1.821 57.657 55.803 0.055 0.000 0.850 198 Q CB -0.462 28.328 28.738 0.087 0.000 0.901 198 Q HN 0.447 nan 8.270 nan 0.000 0.429 199 F N -0.367 119.544 119.950 -0.064 0.000 2.134 199 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 199 F C 1.823 177.543 175.800 -0.135 0.000 1.097 199 F CA 1.866 59.795 58.000 -0.119 0.000 1.264 199 F CB -0.592 38.206 39.000 -0.336 0.000 1.001 199 F HN 0.160 nan 8.300 nan 0.000 0.479 200 G N -0.018 108.736 108.800 -0.078 0.000 2.418 200 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 200 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 200 G C 1.700 176.489 174.900 -0.186 0.000 1.158 200 G CA 1.159 46.155 45.100 -0.173 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.700 120.535 119.914 -0.132 0.000 2.343 201 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 201 V C 2.649 178.662 176.094 -0.135 0.000 1.051 201 V CA 2.244 64.479 62.300 -0.108 0.000 1.036 201 V CB -0.565 31.220 31.823 -0.064 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.274 119.825 120.200 -0.169 0.000 2.077 202 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 202 E C 2.040 178.495 176.600 -0.242 0.000 0.989 202 E CA 1.054 57.345 56.400 -0.182 0.000 0.800 202 E CB -0.084 29.506 29.700 -0.184 0.000 0.746 202 E HN 0.488 nan 8.360 nan 0.000 0.452 203 Q N -0.652 118.923 119.800 -0.375 0.000 2.320 203 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 203 Q C 0.600 176.474 176.000 -0.209 0.000 0.910 203 Q CA 0.576 56.176 55.803 -0.339 0.000 0.946 203 Q CB 0.871 29.295 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.459 110.155 108.800 -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 0.385 175.218 174.900 -0.111 0.000 1.055 204 G CA 0.399 45.426 45.100 -0.122 0.000 0.922 204 G HN 0.375 nan 8.290 nan 0.000 0.503 205 V N -2.696 117.143 119.914 -0.126 0.000 2.843 205 V HA 0.333 4.453 4.120 -0.000 0.000 0.305 205 V C 1.352 177.388 176.094 -0.097 0.000 1.065 205 V CA 0.537 62.770 62.300 -0.112 0.000 1.116 205 V CB 1.010 32.754 31.823 -0.131 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.563 123.910 120.400 -0.090 0.000 2.117 206 D HA 0.012 4.652 4.640 -0.000 0.000 0.198 206 D C 0.799 177.056 176.300 -0.071 0.000 0.982 206 D CA 2.131 56.088 54.000 -0.071 0.000 0.828 206 D CB 0.112 40.878 40.800 -0.056 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.812 118.719 119.600 -0.115 0.000 2.622 207 M HA 0.461 4.941 4.480 -0.000 0.000 0.276 207 M C -1.666 174.521 176.300 -0.189 0.000 1.265 207 M CA -0.915 54.321 55.300 -0.107 0.000 0.850 207 M CB 2.999 35.570 32.600 -0.049 0.000 1.720 207 M HN -0.374 nan 8.290 nan 0.000 0.465 208 I N 2.411 122.922 120.570 -0.098 0.000 2.378 208 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 208 I C -1.326 174.855 176.117 0.107 0.000 0.992 208 I CA -0.374 60.870 61.300 -0.092 0.000 1.154 208 I CB 1.457 39.431 38.000 -0.044 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.559 124.498 119.950 -0.019 0.000 2.368 209 F HA 0.427 4.954 4.527 -0.000 0.000 0.362 209 F C 0.869 176.672 175.800 0.004 0.000 1.137 209 F CA -1.446 56.556 58.000 0.002 0.000 1.161 209 F CB 0.718 39.728 39.000 0.017 0.000 1.265 209 F HN 0.455 nan 8.300 nan 0.000 0.530 210 A N 3.148 126.080 122.820 0.187 0.000 2.310 210 A HA 0.499 4.819 4.320 -0.000 0.000 0.300 210 A C 0.512 178.164 177.584 0.114 0.000 1.269 210 A CA -0.350 51.754 52.037 0.112 0.000 0.909 210 A CB -0.105 18.941 19.000 0.076 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.459 117.234 115.700 0.125 0.000 2.579 211 S HA 0.320 4.790 4.470 -0.000 0.000 0.275 211 S C 0.249 174.985 174.600 0.227 0.000 1.345 211 S CA 0.031 58.323 58.200 0.154 0.000 1.031 211 S CB -0.152 63.127 63.200 0.132 0.000 0.892 211 S HN 1.203 nan 8.310 nan 0.000 0.529 212 F N 0.937 120.895 119.950 0.014 0.000 2.943 212 F HA -0.165 4.362 4.527 -0.000 0.000 0.258 212 F C -0.408 175.394 175.800 0.003 0.000 0.995 212 F CA -0.283 57.719 58.000 0.004 0.000 0.896 212 F CB -1.159 37.838 39.000 -0.004 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 3.996 124.552 120.570 -0.022 0.000 2.347 213 I HA 0.040 4.210 4.170 -0.000 0.000 0.294 213 I C 1.553 177.578 176.117 -0.153 0.000 1.090 213 I CA -0.094 61.163 61.300 -0.071 0.000 1.314 213 I CB 0.774 38.761 38.000 -0.022 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.264 124.629 120.500 -0.224 0.000 2.115 214 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 214 R C 0.688 176.924 176.300 -0.106 0.000 1.100 214 R CA 0.469 56.449 56.100 -0.200 0.000 0.980 214 R CB -0.479 29.678 30.300 -0.238 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.240 113.414 115.700 -0.077 0.000 2.596 215 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 215 S C 0.426 175.007 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.825 58.200 -0.048 0.000 0.827 215 S CB 1.763 64.939 63.200 -0.039 0.000 1.130 215 S HN 0.061 nan 8.310 nan 0.000 0.467 216 A N 0.805 123.610 122.820 -0.024 0.000 1.933 216 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 216 A C 1.949 179.525 177.584 -0.012 0.000 1.175 216 A CA 1.838 53.865 52.037 -0.017 0.000 0.628 216 A CB -1.139 17.851 19.000 -0.016 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 -0.013 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 57.749 56.400 -0.008 0.000 0.804 217 E CB -0.224 29.472 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.169 119.963 119.800 -0.010 0.000 2.124 218 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 218 Q C 2.228 178.228 176.000 -0.000 0.000 0.977 218 Q CA 1.726 57.526 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 -0.003 0.000 2.343 219 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 219 V C 2.315 178.411 176.094 0.004 0.000 1.051 219 V CA 1.857 64.158 62.300 0.003 0.000 1.036 219 V CB -1.281 30.543 31.823 0.001 0.000 0.654 219 V HN 0.574 nan 8.190 nan 0.000 0.451 220 G N -0.188 108.613 108.800 0.002 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 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.007 46.108 45.100 0.002 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.258 120.661 120.400 0.006 0.000 2.144 221 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 221 D C 2.755 179.061 176.300 0.010 0.000 0.984 221 D CA 0.644 54.649 54.000 0.009 0.000 0.834 221 D CB -0.334 40.473 40.800 0.012 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.908 120.828 119.914 0.010 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 0.004 0.000 1.051 222 V CA 1.363 63.668 62.300 0.009 0.000 1.036 222 V CB -0.388 31.441 31.823 0.011 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.997 121.500 120.500 0.004 0.000 2.096 223 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 223 R C 2.233 178.534 176.300 0.002 0.000 1.127 223 R CA 1.931 58.032 56.100 0.002 0.000 0.968 223 R CB -0.504 29.798 30.300 0.003 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.799 119.604 120.400 0.004 0.000 2.103 224 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 224 K C 1.812 178.416 176.600 0.007 0.000 1.052 224 K CA 1.117 57.407 56.287 0.006 0.000 0.945 224 K CB -0.156 32.348 32.500 0.007 0.000 0.722 224 K HN 0.212 nan 8.250 nan 0.000 0.443 225 A N 1.250 124.075 122.820 0.008 0.000 1.972 225 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 225 A C 2.037 179.624 177.584 0.004 0.000 1.169 225 A CA 1.094 53.137 52.037 0.010 0.000 0.635 225 A CB -0.531 18.477 19.000 0.012 0.000 0.810 225 A HN 0.314 nan 8.150 nan 0.000 0.446 226 L N -1.335 119.886 121.223 -0.002 0.000 2.093 226 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 226 L C 1.651 178.516 176.870 -0.007 0.000 1.085 226 L CA 0.688 55.522 54.840 -0.010 0.000 0.755 226 L CB -1.010 41.040 42.059 -0.016 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.815 107.984 108.800 -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 -0.003 0.000 1.353 227 G CA -0.245 44.854 45.100 -0.001 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.024 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.665 64.764 63.100 -0.002 0.000 0.848 228 P CB 0.026 31.727 31.700 0.000 0.000 0.787 229 K N -0.770 119.625 120.400 -0.008 0.000 2.209 229 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 229 K C 1.894 178.482 176.600 -0.019 0.000 1.048 229 K CA 1.493 57.772 56.287 -0.014 0.000 0.940 229 K CB -0.817 31.674 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.581 110.370 108.800 -0.018 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 1.281 176.171 174.900 -0.017 0.000 1.131 230 G CA -0.376 44.710 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.014 120.508 120.500 -0.011 0.000 2.152 231 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 231 R C 0.485 176.782 176.300 -0.004 0.000 1.117 231 R CA 1.377 57.474 56.100 -0.005 0.000 0.981 231 R CB -0.128 30.171 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.879 121.276 120.400 -0.006 0.000 2.340 232 D HA 0.204 4.844 4.640 -0.000 0.000 0.217 232 D C 0.224 176.518 176.300 -0.008 0.000 1.081 232 D CA 0.107 54.104 54.000 -0.004 0.000 0.842 232 D CB 0.226 41.025 40.800 -0.002 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.119 121.679 120.570 -0.016 0.000 2.441 233 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 233 I C 0.751 176.863 176.117 -0.009 0.000 1.049 233 I CA -0.339 60.947 61.300 -0.022 0.000 1.381 233 I CB 0.947 38.923 38.000 -0.040 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.660 126.259 119.600 -0.001 0.000 2.200 234 M HA 0.325 4.805 4.480 -0.000 0.000 0.355 234 M C -0.468 175.850 176.300 0.031 0.000 1.283 234 M CA 0.204 55.516 55.300 0.020 0.000 1.124 234 M CB 0.587 33.209 32.600 0.036 0.000 1.625 234 M HN 0.392 nan 8.290 nan 0.000 0.463 235 I N 4.890 125.483 120.570 0.037 0.000 2.306 235 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 235 I C -0.499 175.663 176.117 0.076 0.000 1.036 235 I CA -0.594 60.737 61.300 0.052 0.000 1.221 235 I CB 0.614 38.633 38.000 0.032 0.000 1.385 235 I HN 0.463 nan 8.210 nan 0.000 0.472 236 I N 5.762 126.413 120.570 0.135 0.000 2.315 236 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 236 I C 0.023 176.191 176.117 0.086 0.000 1.006 236 I CA -0.444 60.932 61.300 0.126 0.000 1.265 236 I CB 1.042 39.174 38.000 0.221 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.695 126.014 119.300 0.031 0.000 2.265 237 C HA 0.305 4.764 4.460 -0.000 0.000 0.332 237 C C 0.802 175.788 174.990 -0.006 0.000 1.248 237 C CA -1.060 57.970 59.018 0.020 0.000 1.727 237 C CB -0.471 27.275 27.740 0.009 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.542 123.947 120.400 0.007 0.000 2.339 238 K HA 0.391 4.711 4.320 -0.000 0.000 0.286 238 K C -0.295 176.315 176.600 0.016 0.000 1.050 238 K CA 0.005 56.291 56.287 -0.002 0.000 0.956 238 K CB 0.504 33.021 32.500 0.028 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.038 124.609 120.570 0.002 0.000 2.306 239 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 239 I C 0.679 176.816 176.117 0.033 0.000 1.036 239 I CA 0.128 61.430 61.300 0.004 0.000 1.221 239 I CB 0.754 38.744 38.000 -0.017 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.025 124.271 120.200 0.077 0.000 2.606 240 E HA 0.073 4.423 4.350 -0.000 0.000 0.224 240 E C -0.154 176.540 176.600 0.157 0.000 0.930 240 E CA -0.120 56.358 56.400 0.130 0.000 1.125 240 E CB 0.677 30.499 29.700 0.202 0.000 1.123 240 E HN 0.718 nan 8.360 nan 0.000 0.522 241 N N -0.809 117.957 118.700 0.109 0.000 3.102 241 N HA 0.075 4.815 4.740 -0.000 0.000 0.299 241 N C 0.443 175.986 175.510 0.056 0.000 1.482 241 N CA -0.647 52.468 53.050 0.109 0.000 0.785 241 N CB 0.488 39.053 38.487 0.130 0.000 1.680 241 N HN -0.178 nan 8.380 nan 0.000 0.594 242 H N -0.690 118.379 119.070 -0.002 0.000 2.290 242 H HA -0.023 4.533 4.556 -0.000 0.000 0.298 242 H C 1.504 176.810 175.328 -0.036 0.000 1.087 242 H CA 2.298 58.339 56.048 -0.013 0.000 1.291 242 H CB 0.215 29.974 29.762 -0.006 0.000 1.369 242 H HN 0.623 nan 8.280 nan 0.000 0.492 243 Q N -0.783 119.063 119.800 0.077 0.000 2.096 243 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 243 Q C 2.517 178.478 176.000 -0.065 0.000 0.982 243 Q CA 1.175 56.979 55.803 0.003 0.000 0.850 243 Q CB -0.263 28.445 28.738 -0.049 0.000 0.901 243 Q HN 0.672 nan 8.270 nan 0.000 0.422 244 G N -0.187 108.559 108.800 -0.091 0.000 2.418 244 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 244 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 244 G C 1.454 176.306 174.900 -0.079 0.000 1.158 244 G CA 0.912 45.960 45.100 -0.087 0.000 0.771 244 G HN 0.236 nan 8.290 nan 0.000 0.545 245 V N 0.725 120.577 119.914 -0.102 0.000 2.343 245 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 245 V C 2.769 178.788 176.094 -0.126 0.000 1.051 245 V CA 2.241 64.469 62.300 -0.120 0.000 1.036 245 V CB -0.473 31.248 31.823 -0.170 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.306 120.016 119.800 -0.150 0.000 2.124 246 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 246 Q C 1.255 177.220 176.000 -0.059 0.000 0.977 246 Q CA 1.569 57.309 55.803 -0.105 0.000 0.850 246 Q CB -0.066 28.631 28.738 -0.067 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.767 119.434 118.700 -0.054 0.000 2.295 247 N HA 0.019 4.759 4.740 -0.000 0.000 0.221 247 N C 1.034 176.520 175.510 -0.039 0.000 1.129 247 N CA 0.008 53.034 53.050 -0.041 0.000 0.836 247 N CB 0.347 38.811 38.487 -0.038 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.263 121.807 120.570 -0.043 0.000 2.226 248 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 248 I C 1.400 177.500 176.117 -0.029 0.000 1.100 248 I CA 1.610 62.888 61.300 -0.037 0.000 1.374 248 I CB 0.048 38.023 38.000 -0.040 0.000 1.057 248 I HN 0.011 nan 8.210 nan 0.000 0.413 249 D N -0.083 120.301 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 249 D C 2.450 178.737 176.300 -0.021 0.000 0.989 249 D CA 1.840 55.827 54.000 -0.022 0.000 0.827 249 D CB -0.440 40.347 40.800 -0.022 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.563 116.250 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 250 S C 2.295 176.884 174.600 -0.019 0.000 1.027 250 S CA 0.525 58.714 58.200 -0.020 0.000 0.991 250 S CB -0.659 62.529 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.319 121.876 120.570 -0.022 0.000 2.226 251 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 251 I C 2.455 178.563 176.117 -0.015 0.000 1.100 251 I CA 1.260 62.548 61.300 -0.020 0.000 1.374 251 I CB -0.368 37.617 38.000 -0.026 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.239 120.800 120.570 -0.016 0.000 2.226 252 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 252 I C 2.640 178.752 176.117 -0.009 0.000 1.100 252 I CA 1.117 62.410 61.300 -0.012 0.000 1.374 252 I CB -0.317 37.675 38.000 -0.014 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.744 120.937 120.200 -0.012 0.000 2.038 253 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 253 E C 2.081 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.380 57.774 56.400 -0.011 0.000 0.803 253 E CB -0.141 29.550 29.700 -0.014 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.850 121.046 120.200 -0.007 0.000 2.106 254 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 254 E C 1.334 177.934 176.600 0.001 0.000 0.984 254 E CA 0.428 56.825 56.400 -0.004 0.000 0.806 254 E CB -0.448 29.249 29.700 -0.005 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.479 116.180 115.700 0.002 0.000 2.634 255 S HA 0.096 4.566 4.470 -0.000 0.000 0.261 255 S C 0.612 175.219 174.600 0.012 0.000 1.271 255 S CA -0.472 57.733 58.200 0.009 0.000 0.985 255 S CB 1.070 64.274 63.200 0.008 0.000 0.968 255 S HN -0.089 nan 8.310 nan 0.000 0.568 256 D N 0.222 120.634 120.400 0.021 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 0.025 0.000 1.077 256 D CA 0.679 54.693 54.000 0.024 0.000 0.842 256 D CB 0.592 41.411 40.800 0.031 0.000 0.947 256 D HN 0.784 nan 8.370 nan 0.000 0.509 257 G N 0.262 109.075 108.800 0.022 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 -1.949 172.951 174.900 -0.000 0.000 1.399 257 G CA -0.686 44.422 45.100 0.013 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.558 121.116 120.570 -0.020 0.000 2.647 258 I HA 0.559 4.729 4.170 -0.000 0.000 0.295 258 I C -0.267 175.802 176.117 -0.079 0.000 1.078 258 I CA -0.752 60.525 61.300 -0.038 0.000 1.048 258 I CB 2.005 39.988 38.000 -0.028 0.000 1.239 258 I HN 0.605 nan 8.210 nan 0.000 0.421 259 M N 5.216 124.753 119.600 -0.104 0.000 2.294 259 M HA 0.421 4.901 4.480 -0.000 0.000 0.335 259 M C -1.189 175.065 176.300 -0.077 0.000 1.079 259 M CA -0.790 54.427 55.300 -0.138 0.000 0.982 259 M CB 1.764 34.217 32.600 -0.244 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.891 124.768 119.914 -0.062 0.000 2.313 260 V HA 0.252 4.372 4.120 -0.000 0.000 0.252 260 V C 0.530 176.608 176.094 -0.026 0.000 1.112 260 V CA -0.464 61.817 62.300 -0.033 0.000 0.984 260 V CB 0.009 31.819 31.823 -0.022 0.000 1.157 260 V HN 0.871 nan 8.190 nan 0.000 0.493 261 A N 5.443 128.254 122.820 -0.014 0.000 2.922 261 A HA 0.332 4.652 4.320 -0.000 0.000 0.298 261 A C 1.475 179.071 177.584 0.020 0.000 1.588 261 A CA -0.329 51.708 52.037 0.001 0.000 1.288 261 A CB -0.306 18.706 19.000 0.020 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.552 122.060 120.500 0.014 0.000 2.092 262 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 262 R C 2.299 178.617 176.300 0.032 0.000 1.119 262 R CA 1.438 57.551 56.100 0.021 0.000 0.970 262 R CB -0.095 30.213 30.300 0.014 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.352 110.173 108.800 0.034 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 0.974 175.903 174.900 0.049 0.000 1.186 263 G CA 0.954 46.078 45.100 0.040 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.240 120.673 120.400 0.054 0.000 2.117 264 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 264 D C 2.478 178.829 176.300 0.085 0.000 0.987 264 D CA 0.351 54.391 54.000 0.066 0.000 0.829 264 D CB -0.091 40.749 40.800 0.067 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.952 122.221 121.223 0.076 0.000 2.083 265 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 265 L C 2.416 179.328 176.870 0.070 0.000 1.083 265 L CA 1.401 56.285 54.840 0.073 0.000 0.752 265 L CB -0.545 41.543 42.059 0.049 0.000 0.899 265 L HN 0.049 nan 8.230 nan 0.000 0.433 266 G N -0.871 107.965 108.800 0.061 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 1.489 176.434 174.900 0.076 0.000 1.146 266 G CA 1.018 46.152 45.100 0.057 0.000 0.769 266 G HN 0.336 nan 8.290 nan 0.000 0.547 267 V N 0.620 120.592 119.914 0.095 0.000 2.323 267 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 267 V C 2.638 178.837 176.094 0.175 0.000 1.041 267 V CA 1.713 64.102 62.300 0.149 0.000 1.025 267 V CB -0.503 31.416 31.823 0.160 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.080 120.199 120.200 0.133 0.000 2.110 268 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 268 E C 0.442 177.112 176.600 0.117 0.000 0.988 268 E CA 0.948 57.419 56.400 0.118 0.000 0.804 268 E CB 0.096 29.878 29.700 0.138 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.484 121.122 120.570 0.113 0.000 2.689 269 I HA 0.205 4.375 4.170 -0.000 0.000 0.299 269 I C -2.510 173.661 176.117 0.090 0.000 1.059 269 I CA -2.828 58.538 61.300 0.109 0.000 1.055 269 I CB 2.257 40.310 38.000 0.087 0.000 1.243 269 I HN -0.268 nan 8.210 nan 0.000 0.425 270 P HA 0.146 nan 4.420 nan 0.000 0.271 270 P C -0.098 177.230 177.300 0.047 0.000 1.216 270 P CA -0.171 62.967 63.100 0.062 0.000 0.776 270 P CB 0.884 32.615 31.700 0.053 0.000 0.881 271 A N 3.966 126.808 122.820 0.038 0.000 1.902 271 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 271 A C 1.838 179.435 177.584 0.022 0.000 1.181 271 A CA 1.470 53.525 52.037 0.029 0.000 0.623 271 A CB -1.068 17.944 19.000 0.021 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.574 120.786 120.200 0.019 0.000 2.333 272 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 272 E C 1.426 178.035 176.600 0.016 0.000 1.007 272 E CA 1.518 57.927 56.400 0.015 0.000 0.845 272 E CB -0.264 29.443 29.700 0.012 0.000 0.766 272 E HN 0.598 nan 8.360 nan 0.000 0.507 273 K N 0.508 120.920 120.400 0.021 0.000 2.243 273 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 273 K C 2.115 178.722 176.600 0.012 0.000 1.051 273 K CA 0.655 56.952 56.287 0.017 0.000 0.970 273 K CB 0.163 32.678 32.500 0.025 0.000 0.755 273 K HN -0.066 nan 8.250 nan 0.000 0.465 274 V N 0.817 120.741 119.914 0.016 0.000 2.453 274 V HA -0.257 3.863 4.120 -0.000 0.000 0.252 274 V C 2.044 178.143 176.094 0.009 0.000 1.068 274 V CA 1.522 63.830 62.300 0.013 0.000 1.070 274 V CB -0.494 31.340 31.823 0.018 0.000 0.664 274 V HN 0.083 nan 8.190 nan 0.000 0.461 275 V N -0.301 119.619 119.914 0.010 0.000 2.295 275 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 275 V C 2.402 178.500 176.094 0.006 0.000 1.049 275 V CA 1.971 64.277 62.300 0.010 0.000 1.024 275 V CB -0.497 31.334 31.823 0.012 0.000 0.648 275 V HN 0.436 nan 8.190 nan 0.000 0.447 276 V N 0.443 120.358 119.914 0.003 0.000 2.343 276 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 276 V C 2.723 178.812 176.094 -0.008 0.000 1.051 276 V CA 1.953 64.251 62.300 -0.003 0.000 1.036 276 V CB -1.232 30.588 31.823 -0.005 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.791 122.023 122.820 -0.010 0.000 1.933 277 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 277 A C 2.264 179.842 177.584 -0.010 0.000 1.175 277 A CA 2.136 54.163 52.037 -0.016 0.000 0.628 277 A CB -0.529 18.460 19.000 -0.019 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.272 119.526 119.800 -0.002 0.000 2.050 278 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 278 Q C 2.026 178.030 176.000 0.007 0.000 0.980 278 Q CA 1.928 57.732 55.803 0.003 0.000 0.840 278 Q CB -0.121 28.622 28.738 0.009 0.000 0.898 278 Q HN 0.683 nan 8.270 nan 0.000 0.424 279 K N -0.015 120.389 120.400 0.006 0.000 2.026 279 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 279 K C 2.059 178.659 176.600 -0.000 0.000 1.048 279 K CA 1.468 57.758 56.287 0.006 0.000 0.929 279 K CB -0.122 32.379 32.500 0.001 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.652 121.217 120.570 -0.007 0.000 2.202 280 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 280 I C 1.944 178.056 176.117 -0.009 0.000 1.091 280 I CA 0.934 62.227 61.300 -0.012 0.000 1.368 280 I CB -0.148 37.841 38.000 -0.019 0.000 1.058 280 I HN 0.038 nan 8.210 nan 0.000 0.410 281 L N 0.149 121.367 121.223 -0.010 0.000 2.093 281 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 281 L C 2.315 179.185 176.870 -0.000 0.000 1.085 281 L CA 1.762 56.596 54.840 -0.010 0.000 0.755 281 L CB -0.579 41.470 42.059 -0.016 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.597 118.979 120.570 0.010 0.000 2.252 282 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 282 I C 2.414 178.556 176.117 0.041 0.000 1.102 282 I CA 1.096 62.412 61.300 0.027 0.000 1.385 282 I CB -0.288 37.737 38.000 0.041 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.523 116.242 115.700 0.032 0.000 2.368 283 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 283 S C 1.963 176.576 174.600 0.022 0.000 1.030 283 S CA 1.276 59.496 58.200 0.033 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 0.215 120.620 120.400 0.007 0.000 2.097 284 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 284 K C 2.305 178.905 176.600 0.000 0.000 1.049 284 K CA 1.232 57.519 56.287 -0.001 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 0.879 120.181 119.300 0.003 0.000 2.446 285 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 285 C C 2.182 177.172 174.990 0.001 0.000 1.275 285 C CA 0.781 59.800 59.018 0.001 0.000 1.727 285 C CB -1.209 26.531 27.740 -0.000 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 0.020 0.000 2.120 286 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 286 N C 1.573 177.074 175.510 -0.014 0.000 1.024 286 N CA 1.204 54.266 53.050 0.020 0.000 0.852 286 N CB -0.129 38.430 38.487 0.119 0.000 1.003 286 N HN 0.281 nan 8.380 nan 0.000 0.424 287 V N 1.269 121.183 119.914 -0.000 0.000 2.358 287 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 287 V C 2.175 178.251 176.094 -0.029 0.000 1.047 287 V CA 1.782 64.071 62.300 -0.019 0.000 1.035 287 V CB -0.678 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 -0.415 122.394 122.820 -0.019 0.000 2.168 288 A HA 0.280 4.600 4.320 -0.000 0.000 0.215 288 A C 1.925 179.497 177.584 -0.021 0.000 1.152 288 A CA 1.008 53.036 52.037 -0.015 0.000 0.716 288 A CB -0.769 18.226 19.000 -0.010 0.000 0.794 288 A HN 1.285 nan 8.150 nan 0.000 0.465 289 G N -0.465 108.311 108.800 -0.041 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 -0.045 174.845 174.900 -0.017 0.000 1.047 289 G CA 0.783 45.858 45.100 -0.042 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.329 120.722 120.400 -0.013 0.000 2.375 290 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 290 K C -2.560 174.038 176.600 -0.003 0.000 0.942 290 K CA -2.252 54.033 56.287 -0.002 0.000 0.806 290 K CB 2.750 35.251 32.500 0.001 0.000 1.227 290 K HN -0.034 nan 8.250 nan 0.000 0.430 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.911 176.387 177.300 -0.003 0.000 1.204 291 P CA -0.256 62.847 63.100 0.005 0.000 0.768 291 P CB 0.865 32.578 31.700 0.021 0.000 0.842 292 V N 4.979 124.888 119.914 -0.008 0.000 2.709 292 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 292 V C -0.719 175.358 176.094 -0.029 0.000 1.062 292 V CA -0.957 61.331 62.300 -0.019 0.000 0.901 292 V CB 1.580 33.399 31.823 -0.007 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.190 126.725 120.570 -0.059 0.000 2.433 293 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 293 I C -0.321 175.758 176.117 -0.064 0.000 1.001 293 I CA -0.389 60.867 61.300 -0.074 0.000 1.119 293 I CB 1.715 39.625 38.000 -0.149 0.000 1.289 293 I HN 0.623 nan 8.210 nan 0.000 0.438 294 C N 6.317 125.593 119.300 -0.041 0.000 2.285 294 C HA 0.864 5.324 4.460 -0.000 0.000 0.335 294 C C 0.395 175.367 174.990 -0.030 0.000 1.267 294 C CA -0.122 58.878 59.018 -0.029 0.000 1.762 294 C CB -0.643 27.089 27.740 -0.014 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.844 127.646 122.820 -0.029 0.000 2.401 295 A HA 0.922 5.242 4.320 -0.000 0.000 0.310 295 A C -0.169 177.412 177.584 -0.004 0.000 1.075 295 A CA -0.136 51.888 52.037 -0.022 0.000 0.746 295 A CB 1.038 20.015 19.000 -0.039 0.000 1.277 295 A HN 1.336 nan 8.150 nan 0.000 0.425 296 T N 1.458 116.015 114.554 0.004 0.000 0.545 296 T HA -0.089 4.261 4.350 -0.000 0.000 0.773 296 T C 0.032 174.737 174.700 0.010 0.000 0.992 296 T CA 0.392 62.499 62.100 0.013 0.000 4.074 296 T CB -0.952 67.928 68.868 0.020 0.000 2.301 296 T HN 1.434 nan 8.240 nan 0.000 0.398 297 Q N 0.312 120.118 119.800 0.009 0.000 2.480 297 Q HA -0.262 4.078 4.340 -0.000 0.000 0.265 297 Q C 1.412 177.410 176.000 -0.003 0.000 1.072 297 Q CA 1.463 57.269 55.803 0.006 0.000 1.018 297 Q CB -1.053 27.693 28.738 0.013 0.000 1.433 297 Q HN 0.803 nan 8.270 nan 0.000 0.513 298 M N -0.654 118.943 119.600 -0.006 0.000 2.156 298 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 298 M C 1.133 177.420 176.300 -0.023 0.000 1.067 298 M CA 1.396 56.689 55.300 -0.011 0.000 1.131 298 M CB 0.273 32.867 32.600 -0.009 0.000 1.368 298 M HN 0.206 nan 8.290 nan 0.000 0.416 299 L N -0.245 120.959 121.223 -0.031 0.000 2.913 299 L HA 0.164 4.504 4.340 -0.000 0.000 0.283 299 L C 1.010 177.840 176.870 -0.068 0.000 1.336 299 L CA -0.306 54.501 54.840 -0.055 0.000 0.815 299 L CB 0.482 42.506 42.059 -0.058 0.000 1.188 299 L HN 0.092 nan 8.230 nan 0.000 0.551 300 E N 0.945 121.116 120.200 -0.048 0.000 2.118 300 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 300 E C 2.088 178.634 176.600 -0.091 0.000 0.992 300 E CA 2.007 58.375 56.400 -0.054 0.000 0.804 300 E CB 0.277 29.980 29.700 0.005 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.545 115.141 115.700 -0.025 0.000 2.474 301 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 301 S C 1.821 176.394 174.600 -0.046 0.000 0.997 301 S CA 0.814 59.047 58.200 0.055 0.000 0.949 301 S CB -0.178 63.063 63.200 0.068 0.000 0.766 301 S HN 0.285 nan 8.310 nan 0.000 0.517 302 M N 1.475 120.996 119.600 -0.131 0.000 2.618 302 M HA 0.051 4.531 4.480 -0.000 0.000 0.240 302 M C 1.384 177.606 176.300 -0.130 0.000 1.123 302 M CA 0.516 55.746 55.300 -0.115 0.000 1.060 302 M CB -0.477 32.046 32.600 -0.129 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.270 114.037 114.554 -0.411 0.000 2.833 303 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 303 T C 0.842 175.213 174.700 -0.549 0.000 1.054 303 T CA 1.411 63.138 62.100 -0.623 0.000 1.135 303 T CB -0.162 68.068 68.868 -1.063 0.000 0.869 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.042 120.414 120.300 0.121 0.000 2.432 304 Y HA 0.448 4.998 4.550 -0.000 0.000 0.252 304 Y C 0.623 176.684 175.900 0.270 0.000 1.097 304 Y CA -1.219 56.970 58.100 0.149 0.000 1.250 304 Y CB -0.115 38.387 38.460 0.070 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.611 121.477 118.700 0.277 0.000 2.292 305 N HA 0.217 4.957 4.740 -0.000 0.000 0.303 305 N C -2.262 173.036 175.510 -0.354 0.000 1.140 305 N CA -2.042 51.053 53.050 0.076 0.000 0.788 305 N CB 2.099 40.603 38.487 0.028 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 -0.247 176.817 177.300 -0.393 0.000 1.150 306 P CA 1.253 63.854 63.100 -0.833 0.000 0.800 306 P CB 0.560 31.936 31.700 -0.541 0.000 0.787 307 R N -0.217 120.108 120.500 -0.292 0.000 2.744 307 R HA 0.485 4.825 4.340 -0.000 0.000 0.279 307 R C -2.542 173.568 176.300 -0.317 0.000 0.977 307 R CA -2.206 53.707 56.100 -0.311 0.000 0.906 307 R CB 2.062 32.269 30.300 -0.156 0.000 1.197 307 R HN -0.021 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.495 176.701 177.300 -0.172 0.000 1.258 308 P CA -0.453 62.464 63.100 -0.305 0.000 0.811 308 P CB 0.918 32.375 31.700 -0.404 0.000 1.063 309 T N -0.499 113.992 114.554 -0.105 0.000 2.813 309 T HA 0.154 4.504 4.350 -0.000 0.000 0.297 309 T C 1.505 176.175 174.700 -0.049 0.000 1.036 309 T CA -0.530 61.534 62.100 -0.059 0.000 1.044 309 T CB 0.434 69.283 68.868 -0.032 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.500 121.984 120.500 -0.027 0.000 2.081 310 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 310 R C 2.722 179.018 176.300 -0.008 0.000 1.131 310 R CA 1.589 57.681 56.100 -0.013 0.000 0.960 310 R CB -1.854 28.444 30.300 -0.004 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.340 124.155 122.820 -0.008 0.000 1.933 311 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 311 A C 2.078 179.657 177.584 -0.008 0.000 1.175 311 A CA 1.488 53.523 52.037 -0.003 0.000 0.628 311 A CB -0.319 18.680 19.000 -0.002 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.541 119.646 120.200 -0.021 0.000 2.047 312 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 312 E C 1.986 178.569 176.600 -0.027 0.000 0.987 312 E CA 1.248 57.630 56.400 -0.030 0.000 0.799 312 E CB -0.236 29.433 29.700 -0.052 0.000 0.752 312 E HN 0.366 nan 8.360 nan 0.000 0.449 313 V N 0.913 120.811 119.914 -0.026 0.000 2.295 313 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 313 V C 2.458 178.550 176.094 -0.003 0.000 1.049 313 V CA 1.971 64.267 62.300 -0.006 0.000 1.024 313 V CB -0.534 31.296 31.823 0.012 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.075 115.628 115.700 0.006 0.000 2.383 314 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 314 S C 1.868 176.473 174.600 0.008 0.000 1.030 314 S CA 2.187 60.398 58.200 0.020 0.000 1.002 314 S CB -0.493 62.725 63.200 0.031 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.379 120.779 120.400 -0.000 0.000 2.097 315 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 315 D C 1.902 178.186 176.300 -0.026 0.000 0.989 315 D CA 1.516 55.513 54.000 -0.005 0.000 0.827 315 D CB -0.331 40.467 40.800 -0.005 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.741 120.634 119.914 -0.036 0.000 2.343 316 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 316 V C 2.576 178.600 176.094 -0.117 0.000 1.051 316 V CA 1.729 63.997 62.300 -0.054 0.000 1.036 316 V CB -0.994 30.808 31.823 -0.034 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.548 123.276 122.820 -0.155 0.000 1.877 317 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 317 A C 2.101 179.369 177.584 -0.526 0.000 1.186 317 A CA 1.972 53.795 52.037 -0.356 0.000 0.620 317 A CB -0.678 18.165 19.000 -0.263 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.420 119.026 118.700 -0.158 0.000 2.223 318 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 318 N C 1.880 177.405 175.510 0.026 0.000 1.016 318 N CA 1.361 54.445 53.050 0.056 0.000 0.863 318 N CB -0.445 38.120 38.487 0.130 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.926 123.727 122.820 -0.032 0.000 1.933 319 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 319 A C 2.527 180.108 177.584 -0.005 0.000 1.175 319 A CA 1.187 53.219 52.037 -0.008 0.000 0.628 319 A CB -0.670 18.318 19.000 -0.019 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.973 118.888 119.914 -0.087 0.000 2.343 320 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 320 V C 2.311 178.451 176.094 0.078 0.000 1.051 320 V CA 1.907 64.167 62.300 -0.066 0.000 1.036 320 V CB -1.066 30.642 31.823 -0.192 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.910 120.908 119.950 0.081 0.000 2.171 321 F HA -0.115 4.412 4.527 0.000 0.000 0.300 321 F C 2.232 178.076 175.800 0.072 0.000 1.090 321 F CA 1.066 59.114 58.000 0.080 0.000 1.293 321 F CB -1.396 37.630 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 0.231 0.000 2.289 322 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 322 N C 1.449 177.067 175.510 0.181 0.000 1.016 322 N CA 0.809 53.944 53.050 0.142 0.000 0.872 322 N CB -0.165 38.378 38.487 0.093 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.147 108.810 108.800 0.261 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 -0.003 174.990 174.900 0.155 0.000 1.000 323 G CA -0.068 45.242 45.100 0.350 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.059 122.933 122.820 0.092 0.000 2.477 324 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 324 A C 1.086 178.680 177.584 0.016 0.000 1.078 324 A CA 1.043 53.103 52.037 0.039 0.000 0.770 324 A CB 0.219 19.231 19.000 0.021 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.351 120.754 120.400 0.005 0.000 2.117 325 D HA -0.022 4.618 4.640 -0.000 0.000 0.197 325 D C 0.131 176.435 176.300 0.007 0.000 0.987 325 D CA 1.623 55.624 54.000 0.001 0.000 0.829 325 D CB -0.007 40.794 40.800 0.002 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.045 119.256 119.300 0.003 0.000 2.712 326 C HA 0.688 5.148 4.460 -0.000 0.000 0.308 326 C C -0.194 174.793 174.990 -0.004 0.000 1.201 326 C CA -1.222 57.800 59.018 0.006 0.000 1.554 326 C CB 1.482 29.229 27.740 0.013 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.685 120.600 119.914 0.002 0.000 2.919 327 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 327 V C -0.575 175.525 176.094 0.010 0.000 1.077 327 V CA -0.691 61.608 62.300 -0.002 0.000 0.977 327 V CB 1.774 33.594 31.823 -0.006 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.856 122.461 119.600 0.008 0.000 2.518 328 M HA 0.744 5.224 4.480 -0.000 0.000 0.300 328 M C -2.122 174.194 176.300 0.027 0.000 1.175 328 M CA -0.627 54.687 55.300 0.024 0.000 0.890 328 M CB 2.248 34.854 32.600 0.010 0.000 1.710 328 M HN 0.743 nan 8.290 nan 0.000 0.453 329 L N 2.439 123.688 121.223 0.042 0.000 2.362 329 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 329 L C -0.198 176.700 176.870 0.046 0.000 0.998 329 L CA -0.284 54.577 54.840 0.035 0.000 0.820 329 L CB 2.186 44.265 42.059 0.033 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.062 116.781 115.700 0.032 0.000 3.026 330 S HA 0.152 4.622 4.470 -0.000 0.000 0.169 330 S C 1.571 176.183 174.600 0.021 0.000 0.680 330 S CA 0.470 58.695 58.200 0.042 0.000 0.826 330 S CB -0.094 63.132 63.200 0.043 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.244 110.043 108.800 -0.003 0.000 2.422 331 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 331 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 331 G C 1.037 175.904 174.900 -0.056 0.000 1.140 331 G CA 0.882 45.964 45.100 -0.031 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.247 120.410 120.200 -0.061 0.000 2.160 332 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 332 E C 2.714 179.295 176.600 -0.031 0.000 0.991 332 E CA 1.752 58.107 56.400 -0.075 0.000 0.810 332 E CB -0.231 29.435 29.700 -0.057 0.000 0.742 332 E HN 0.605 nan 8.360 nan 0.000 0.466 333 T N -2.851 111.701 114.554 -0.004 0.000 3.023 333 T HA 0.358 4.708 4.350 -0.000 0.000 0.249 333 T C 1.972 176.683 174.700 0.018 0.000 1.050 333 T CA 0.265 62.374 62.100 0.015 0.000 1.088 333 T CB 0.121 69.010 68.868 0.036 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.318 126.146 122.820 0.014 0.000 1.873 334 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 334 A C 2.187 179.768 177.584 -0.005 0.000 1.186 334 A CA 1.547 53.593 52.037 0.016 0.000 0.616 334 A CB -0.340 18.663 19.000 0.006 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.270 119.114 120.400 -0.028 0.000 2.477 335 K HA 0.307 4.627 4.320 -0.000 0.000 0.208 335 K C 0.681 177.256 176.600 -0.041 0.000 1.117 335 K CA 0.244 56.511 56.287 -0.032 0.000 1.039 335 K CB 0.154 32.632 32.500 -0.037 0.000 0.937 335 K HN 0.248 nan 8.250 nan 0.000 0.570 336 G N 1.503 110.268 108.800 -0.059 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 0.169 175.008 174.900 -0.101 0.000 1.206 336 G CA -0.539 44.508 45.100 -0.088 0.000 0.861 336 G HN 0.063 nan 8.290 nan 0.000 0.561 337 K N -0.411 119.892 120.400 -0.162 0.000 2.097 337 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 337 K C -0.148 176.127 176.600 -0.542 0.000 1.050 337 K CA 1.224 57.268 56.287 -0.405 0.000 0.938 337 K CB -0.021 32.114 32.500 -0.609 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.481 119.808 120.300 -0.018 0.000 2.562 338 Y HA 0.212 4.762 4.550 -0.000 0.000 0.363 338 Y C -2.113 173.786 175.900 -0.001 0.000 0.991 338 Y CA -2.165 55.934 58.100 -0.002 0.000 1.121 338 Y CB 1.043 39.505 38.460 0.003 0.000 1.159 338 Y HN 0.035 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.469 177.300 0.079 0.000 1.157 339 P CA 1.552 64.691 63.100 0.065 0.000 0.863 339 P CB 0.508 32.229 31.700 0.035 0.000 0.787 340 N N -0.138 118.612 118.700 0.083 0.000 2.120 340 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 340 N C 1.621 177.187 175.510 0.094 0.000 1.024 340 N CA 1.294 54.391 53.050 0.077 0.000 0.852 340 N CB -0.673 37.855 38.487 0.067 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.694 120.972 120.200 0.129 0.000 2.110 341 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 341 E C 1.994 178.692 176.600 0.164 0.000 0.988 341 E CA 0.308 56.792 56.400 0.141 0.000 0.804 341 E CB -0.419 29.367 29.700 0.143 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.002 119.994 119.914 0.130 0.000 2.343 342 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 342 V C 2.000 178.158 176.094 0.107 0.000 1.051 342 V CA 1.413 63.773 62.300 0.099 0.000 1.036 342 V CB -0.093 31.759 31.823 0.047 0.000 0.654 342 V HN 0.149 nan 8.190 nan 0.000 0.451 343 V N -0.320 119.645 119.914 0.086 0.000 2.343 343 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 343 V C 2.448 178.583 176.094 0.069 0.000 1.051 343 V CA 2.464 64.806 62.300 0.070 0.000 1.036 343 V CB -0.708 31.150 31.823 0.058 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.541 118.300 119.800 0.069 0.000 2.124 344 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 344 Q C 2.181 178.186 176.000 0.009 0.000 0.977 344 Q CA 2.033 57.852 55.803 0.027 0.000 0.850 344 Q CB -0.231 28.511 28.738 0.006 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.124 120.417 120.300 -0.011 0.000 2.181 345 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 345 Y C 2.267 178.153 175.900 -0.023 0.000 1.146 345 Y CA 1.539 59.626 58.100 -0.021 0.000 1.164 345 Y CB -0.043 38.399 38.460 -0.029 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.021 118.672 119.600 0.155 0.000 2.117 346 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 346 M C 2.286 178.607 176.300 0.035 0.000 1.065 346 M CA 1.850 57.197 55.300 0.078 0.000 1.114 346 M CB -0.146 32.486 32.600 0.053 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.292 123.127 122.820 0.025 0.000 1.902 347 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 347 A C 2.138 179.710 177.584 -0.020 0.000 1.181 347 A CA 1.926 53.964 52.037 0.002 0.000 0.623 347 A CB -0.773 18.231 19.000 0.007 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.217 120.261 120.500 -0.037 0.000 2.081 348 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 348 R C 1.894 178.166 176.300 -0.047 0.000 1.131 348 R CA 1.755 57.816 56.100 -0.066 0.000 0.960 348 R CB -0.407 29.807 30.300 -0.143 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.197 120.757 120.570 -0.016 0.000 2.286 349 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 349 I C 2.458 178.540 176.117 -0.060 0.000 1.115 349 I CA 0.926 62.215 61.300 -0.018 0.000 1.392 349 I CB -0.274 37.734 38.000 0.014 0.000 1.065 349 I HN 0.323 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.366 119.300 -0.056 0.000 2.429 350 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 350 C C 2.682 177.624 174.990 -0.080 0.000 1.262 350 C CA 0.374 59.346 59.018 -0.077 0.000 1.733 350 C CB -0.828 26.881 27.740 -0.051 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.280 122.464 121.223 -0.066 0.000 2.056 351 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 351 L C 2.473 179.310 176.870 -0.054 0.000 1.078 351 L CA 1.985 56.782 54.840 -0.072 0.000 0.749 351 L CB -1.086 40.937 42.059 -0.059 0.000 0.901 351 L HN 0.306 nan 8.230 nan 0.000 0.433 352 E N -0.347 119.827 120.200 -0.042 0.000 2.077 352 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 352 E C 2.141 178.747 176.600 0.011 0.000 0.989 352 E CA 1.496 57.886 56.400 -0.017 0.000 0.800 352 E CB -0.281 29.407 29.700 -0.020 0.000 0.746 352 E HN 0.436 nan 8.360 nan 0.000 0.452 353 A N 0.463 123.255 122.820 -0.047 0.000 1.972 353 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 353 A C 2.211 179.849 177.584 0.089 0.000 1.169 353 A CA 1.683 53.670 52.037 -0.083 0.000 0.635 353 A CB -0.643 18.058 19.000 -0.499 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.134 119.675 119.800 0.016 0.000 2.124 354 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 354 Q C 2.175 178.223 176.000 0.080 0.000 0.977 354 Q CA 1.702 57.524 55.803 0.032 0.000 0.850 354 Q CB -0.107 28.584 28.738 -0.078 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.365 116.108 115.700 0.073 0.000 2.368 355 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 355 S C 1.920 176.617 174.600 0.162 0.000 1.030 355 S CA 1.048 59.305 58.200 0.095 0.000 0.999 355 S CB -0.252 62.989 63.200 0.069 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.578 123.531 122.820 0.222 0.000 2.121 356 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 356 A C 0.878 178.662 177.584 0.335 0.000 1.154 356 A CA 0.333 52.534 52.037 0.273 0.000 0.679 356 A CB -0.394 18.801 19.000 0.325 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.802 122.231 121.223 0.344 0.000 2.455 357 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 357 L C 0.074 177.089 176.870 0.241 0.000 1.174 357 L CA -0.016 55.016 54.840 0.319 0.000 0.869 357 L CB 0.196 42.449 42.059 0.323 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.098 121.875 118.700 0.128 0.000 2.602 358 N HA 0.072 4.812 4.740 -0.000 0.000 0.238 358 N C 0.607 176.245 175.510 0.213 0.000 1.084 358 N CA 0.004 53.087 53.050 0.055 0.000 0.952 358 N CB 0.595 38.909 38.487 -0.287 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.205 121.581 120.200 0.294 0.000 2.153 359 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 359 E C 0.841 177.665 176.600 0.374 0.000 0.988 359 E CA 1.103 57.720 56.400 0.362 0.000 0.811 359 E CB -0.064 29.857 29.700 0.368 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.353 120.726 120.300 0.122 0.000 2.163 360 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 360 Y C 2.062 177.960 175.900 -0.004 0.000 1.136 360 Y CA 1.113 59.121 58.100 -0.154 0.000 1.147 360 Y CB -0.286 38.029 38.460 -0.242 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.233 119.684 119.914 0.005 0.000 2.343 361 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 361 V C 2.237 178.307 176.094 -0.040 0.000 1.051 361 V CA 2.099 64.343 62.300 -0.095 0.000 1.036 361 V CB -0.900 30.870 31.823 -0.089 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.505 119.418 119.950 -0.046 0.000 2.126 362 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 362 F C 2.217 178.037 175.800 0.034 0.000 1.096 362 F CA 1.913 59.914 58.000 0.002 0.000 1.255 362 F CB -0.176 38.861 39.000 0.063 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.539 121.561 119.950 0.120 0.000 2.102 363 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 363 F C 2.163 177.958 175.800 -0.008 0.000 1.105 363 F CA 1.781 59.815 58.000 0.056 0.000 1.239 363 F CB -1.071 37.917 39.000 -0.019 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.330 118.731 118.700 -0.499 0.000 2.166 364 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 364 N C 2.022 177.364 175.510 -0.280 0.000 1.019 364 N CA 1.575 54.292 53.050 -0.554 0.000 0.856 364 N CB -0.621 37.558 38.487 -0.514 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.203 116.807 115.700 -0.160 0.000 2.368 365 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 365 S C 2.139 176.706 174.600 -0.054 0.000 1.030 365 S CA 0.597 58.736 58.200 -0.102 0.000 0.999 365 S CB -0.150 62.987 63.200 -0.104 0.000 0.844 365 S HN 0.227 nan 8.310 nan 0.000 0.459 366 I N 1.523 122.096 120.570 0.005 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 0.000 0.000 1.100 366 I CA 1.193 62.497 61.300 0.007 0.000 1.374 366 I CB -0.164 37.836 38.000 -0.000 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.114 121.516 120.400 0.003 0.000 2.057 367 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 367 K C 2.017 178.602 176.600 -0.025 0.000 1.049 367 K CA 1.315 57.625 56.287 0.038 0.000 0.931 367 K CB 0.070 32.434 32.500 -0.226 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.484 120.838 120.400 -0.076 0.000 2.209 368 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 368 K C 1.932 178.514 176.600 -0.029 0.000 1.048 368 K CA 0.981 57.231 56.287 -0.062 0.000 0.940 368 K CB -0.086 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 1.308 122.522 121.223 -0.015 0.000 2.554 369 L HA -0.031 4.309 4.340 -0.000 0.000 0.226 369 L C 0.578 177.464 176.870 0.028 0.000 1.137 369 L CA 0.175 55.016 54.840 0.001 0.000 0.863 369 L CB -0.033 42.022 42.059 -0.006 0.000 0.985 369 L HN 0.064 nan 8.230 nan 0.000 0.451 370 Q N -0.009 119.817 119.800 0.044 0.000 2.293 370 Q HA 0.108 4.448 4.340 -0.000 0.000 0.251 370 Q C -0.416 175.632 176.000 0.080 0.000 0.930 370 Q CA -0.138 55.712 55.803 0.079 0.000 0.893 370 Q CB 0.876 29.683 28.738 0.115 0.000 1.215 370 Q HN 0.221 nan 8.270 nan 0.000 0.425 371 H N 1.268 120.344 119.070 0.011 0.000 2.652 371 H HA 0.313 4.869 4.556 0.000 0.000 0.349 371 H C -0.902 174.427 175.328 0.002 0.000 1.099 371 H CA -0.284 55.765 56.048 0.002 0.000 1.417 371 H CB 0.484 30.245 29.762 -0.001 0.000 1.457 371 H HN 0.317 nan 8.280 nan 0.000 0.568 372 I N 7.096 127.218 120.570 -0.745 0.000 2.433 372 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 372 I C -1.927 173.766 176.117 -0.707 0.000 1.001 372 I CA -2.971 58.004 61.300 -0.542 0.000 1.119 372 I CB 1.203 39.052 38.000 -0.252 0.000 1.289 372 I HN 0.742 nan 8.210 nan 0.000 0.438 373 P HA 0.463 nan 4.420 nan 0.000 0.279 373 P C -0.328 176.955 177.300 -0.027 0.000 1.282 373 P CA -0.336 62.675 63.100 -0.150 0.000 0.788 373 P CB 1.324 32.996 31.700 -0.047 0.000 1.139 374 M N -0.821 118.796 119.600 0.028 0.000 3.130 374 M HA 0.233 4.713 4.480 -0.000 0.000 0.164 374 M C 0.360 176.684 176.300 0.038 0.000 1.938 374 M CA 0.026 55.381 55.300 0.092 0.000 1.581 374 M CB -0.138 32.510 32.600 0.080 0.000 1.028 374 M HN 0.476 nan 8.290 nan 0.000 0.599 375 S N -0.393 115.310 115.700 0.005 0.000 2.535 375 S HA 0.687 5.157 4.470 -0.000 0.000 0.272 375 S C 0.068 174.637 174.600 -0.053 0.000 1.149 375 S CA -0.312 57.862 58.200 -0.045 0.000 0.888 375 S CB 1.592 64.755 63.200 -0.061 0.000 1.110 375 S HN 0.476 nan 8.310 nan 0.000 0.463 376 A N 2.373 125.139 122.820 -0.091 0.000 1.892 376 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 376 A C 1.872 179.465 177.584 0.013 0.000 1.188 376 A CA 2.344 54.360 52.037 -0.035 0.000 0.631 376 A CB -1.261 17.733 19.000 -0.011 0.000 0.822 376 A HN 1.026 nan 8.150 nan 0.000 0.447 377 D N -0.262 120.132 120.400 -0.011 0.000 2.144 377 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 377 D C 1.711 178.038 176.300 0.044 0.000 0.984 377 D CA 1.500 55.550 54.000 0.083 0.000 0.834 377 D CB -0.772 40.106 40.800 0.130 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.917 121.132 120.200 0.026 0.000 2.077 378 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 378 E C 2.142 178.729 176.600 -0.022 0.000 0.989 378 E CA 1.266 57.695 56.400 0.048 0.000 0.800 378 E CB -0.174 29.577 29.700 0.085 0.000 0.746 378 E HN 0.293 nan 8.360 nan 0.000 0.452 379 A N 0.234 123.038 122.820 -0.028 0.000 1.933 379 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 379 A C 2.402 179.945 177.584 -0.067 0.000 1.175 379 A CA 1.348 53.351 52.037 -0.058 0.000 0.628 379 A CB -0.624 18.355 19.000 -0.034 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.813 119.081 119.914 -0.034 0.000 2.295 380 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.059 0.000 1.049 380 V CA 2.155 64.434 62.300 -0.034 0.000 1.024 380 V CB -0.879 30.944 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.458 118.808 119.300 -0.057 0.000 2.446 381 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 381 C C 3.282 178.158 174.990 -0.190 0.000 1.275 381 C CA 1.428 60.406 59.018 -0.067 0.000 1.727 381 C CB -0.980 26.777 27.740 0.028 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.591 117.042 115.700 -0.415 0.000 2.355 382 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 382 S C 2.084 176.623 174.600 -0.101 0.000 1.031 382 S CA 2.437 60.296 58.200 -0.568 0.000 0.993 382 S CB -0.665 62.065 63.200 -0.784 0.000 0.859 382 S HN 0.723 nan 8.310 nan 0.000 0.453 383 S N 1.675 117.328 115.700 -0.078 0.000 2.399 383 S HA 0.083 4.553 4.470 -0.000 0.000 0.231 383 S C 2.114 176.704 174.600 -0.018 0.000 1.022 383 S CA 1.203 59.401 58.200 -0.003 0.000 0.983 383 S CB -0.988 62.200 63.200 -0.021 0.000 0.803 383 S HN 0.828 nan 8.310 nan 0.000 0.480 384 A N 1.249 124.032 122.820 -0.061 0.000 1.933 384 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 384 A C 2.408 179.935 177.584 -0.094 0.000 1.175 384 A CA 1.629 53.622 52.037 -0.073 0.000 0.628 384 A CB -1.084 17.870 19.000 -0.078 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.229 121.064 119.914 -0.131 0.000 2.407 385 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 385 V C 2.474 178.430 176.094 -0.230 0.000 1.055 385 V CA 2.067 64.218 62.300 -0.248 0.000 1.049 385 V CB -0.990 30.610 31.823 -0.371 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.014 118.671 118.700 -0.071 0.000 2.166 386 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 386 N C 1.944 177.534 175.510 0.133 0.000 1.019 386 N CA 1.712 54.876 53.050 0.190 0.000 0.856 386 N CB 0.037 38.726 38.487 0.338 0.000 0.993 386 N HN 0.426 nan 8.380 nan 0.000 0.426 387 S N 0.050 115.767 115.700 0.029 0.000 2.382 387 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 387 S C 2.062 176.637 174.600 -0.042 0.000 1.027 387 S CA 0.764 58.953 58.200 -0.017 0.000 0.991 387 S CB -0.106 63.057 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.386 120.246 119.914 -0.091 0.000 2.295 388 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 388 V C 1.883 177.890 176.094 -0.145 0.000 1.049 388 V CA 1.672 63.876 62.300 -0.160 0.000 1.024 388 V CB -0.834 30.814 31.823 -0.291 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.597 120.886 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 389 Y C 2.577 178.493 175.900 0.026 0.000 1.146 389 Y CA 1.693 59.814 58.100 0.035 0.000 1.164 389 Y CB -0.365 38.190 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.762 119.540 120.200 0.169 0.000 2.110 390 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 390 E C 1.983 178.613 176.600 0.050 0.000 0.988 390 E CA 1.828 58.285 56.400 0.095 0.000 0.804 390 E CB -0.116 29.627 29.700 0.072 0.000 0.745 390 E HN 0.538 nan 8.360 nan 0.000 0.458 391 T N -2.282 112.286 114.554 0.023 0.000 3.081 391 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 391 T C 0.560 175.346 174.700 0.143 0.000 1.100 391 T CA -0.100 62.028 62.100 0.047 0.000 1.038 391 T CB 0.041 68.847 68.868 -0.104 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.954 121.402 120.400 0.080 0.000 3.096 392 K HA -0.108 4.212 4.320 -0.000 0.000 0.266 392 K C 0.177 176.818 176.600 0.069 0.000 1.043 392 K CA 0.037 56.360 56.287 0.060 0.000 0.758 392 K CB -2.038 30.503 32.500 0.068 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 0.053 0.000 2.477 393 A HA 0.067 4.387 4.320 -0.000 0.000 0.246 393 A C 1.024 178.601 177.584 -0.013 0.000 1.078 393 A CA 0.129 52.205 52.037 0.064 0.000 0.770 393 A CB 0.324 19.345 19.000 0.035 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 0.004 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 0.277 32.782 32.500 0.007 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.671 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 395 A C -1.731 175.824 177.584 -0.049 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.063 0.000 0.674 395 A CB 1.526 20.543 19.000 0.028 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.754 120.324 119.600 -0.051 0.000 2.446 396 M HA 0.604 5.084 4.480 -0.000 0.000 0.294 396 M C -1.856 174.441 176.300 -0.005 0.000 1.158 396 M CA -0.590 54.685 55.300 -0.040 0.000 0.899 396 M CB 2.458 35.013 32.600 -0.075 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.905 123.823 119.914 0.007 0.000 2.588 397 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 397 V C -0.946 175.161 176.094 0.022 0.000 1.042 397 V CA -0.726 61.589 62.300 0.024 0.000 0.877 397 V CB 1.965 33.815 31.823 0.044 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.017 123.943 119.914 0.018 0.000 2.823 398 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 398 V C -0.875 175.233 176.094 0.024 0.000 1.072 398 V CA -0.986 61.330 62.300 0.028 0.000 0.937 398 V CB 1.979 33.815 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.890 124.138 121.223 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 1.118 43.174 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.616 118.327 115.700 0.017 0.000 2.614 400 S HA 0.490 4.960 4.470 -0.000 0.000 0.288 400 S C 0.442 175.064 174.600 0.037 0.000 1.137 400 S CA -0.705 57.514 58.200 0.031 0.000 0.992 400 S CB 0.711 63.932 63.200 0.036 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.241 120.965 118.700 0.040 0.000 2.349 401 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 401 N C 1.906 177.448 175.510 0.053 0.000 1.024 401 N CA 1.578 54.660 53.050 0.054 0.000 0.869 401 N CB -0.718 37.798 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.062 112.518 114.554 0.045 0.000 2.995 402 T HA 0.135 4.485 4.350 -0.000 0.000 0.269 402 T C 1.555 176.278 174.700 0.039 0.000 1.091 402 T CA 1.496 63.620 62.100 0.040 0.000 1.128 402 T CB -0.149 68.742 68.868 0.038 0.000 0.891 402 T HN 0.370 nan 8.240 nan 0.000 0.492 403 G N 1.178 110.002 108.800 0.041 0.000 2.195 403 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 403 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 403 G C 0.962 175.886 174.900 0.039 0.000 0.984 403 G CA 0.564 45.687 45.100 0.038 0.000 0.633 403 G HN 0.591 nan 8.290 nan 0.000 0.525 404 R N 0.768 121.293 120.500 0.042 0.000 2.080 404 R HA -0.030 4.310 4.340 -0.000 0.000 0.236 404 R C 2.821 179.152 176.300 0.053 0.000 1.137 404 R CA 2.250 58.377 56.100 0.045 0.000 0.943 404 R CB -0.422 29.906 30.300 0.048 0.000 0.846 404 R HN 0.411 nan 8.270 nan 0.000 0.431 405 S N 0.136 115.870 115.700 0.057 0.000 2.383 405 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 405 S C 1.918 176.551 174.600 0.055 0.000 1.030 405 S CA 1.229 59.466 58.200 0.062 0.000 1.002 405 S CB -0.203 63.033 63.200 0.060 0.000 0.829 405 S HN 0.548 nan 8.310 nan 0.000 0.467 406 A N 1.768 124.615 122.820 0.045 0.000 1.902 406 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 406 A C 2.147 179.755 177.584 0.041 0.000 1.181 406 A CA 1.236 53.295 52.037 0.038 0.000 0.623 406 A CB -0.434 18.583 19.000 0.029 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.308 119.216 120.500 0.041 0.000 2.096 407 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 407 R C 2.044 178.374 176.300 0.049 0.000 1.127 407 R CA 1.307 57.428 56.100 0.035 0.000 0.968 407 R CB -0.503 29.815 30.300 0.029 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.541 121.809 121.223 0.074 0.000 2.046 408 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 408 L C 2.098 179.089 176.870 0.202 0.000 1.077 408 L CA 1.523 56.439 54.840 0.126 0.000 0.747 408 L CB -0.251 41.881 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 -0.249 3.871 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 1.528 63.917 62.300 0.148 0.000 1.035 409 V CB -1.205 30.657 31.823 0.066 0.000 0.658 409 V HN 0.557 nan 8.190 nan 0.000 0.452 410 A N 0.149 123.009 122.820 0.067 0.000 2.019 410 A HA -0.246 4.074 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 1.951 54.003 52.037 0.025 0.000 0.644 410 A CB -0.519 18.487 19.000 0.010 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.493 118.899 120.400 -0.014 0.000 2.211 411 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 411 K C 0.920 177.363 176.600 -0.263 0.000 1.047 411 K CA 1.576 57.771 56.287 -0.153 0.000 0.935 411 K CB -0.316 32.065 32.500 -0.197 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.144 121.485 120.300 0.070 0.000 2.461 412 Y HA 0.222 4.772 4.550 -0.000 0.000 0.277 412 Y C -0.188 175.796 175.900 0.142 0.000 1.182 412 Y CA -0.174 58.036 58.100 0.183 0.000 1.276 412 Y CB 0.420 39.032 38.460 0.252 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.418 120.131 120.500 0.081 0.000 3.146 413 R HA -0.155 4.185 4.340 -0.000 0.000 0.250 413 R C -2.981 173.400 176.300 0.134 0.000 0.912 413 R CA 0.186 56.306 56.100 0.034 0.000 0.633 413 R CB -2.067 28.160 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 0.418 177.672 177.300 -0.076 0.000 1.240 414 P CA -0.159 62.862 63.100 -0.132 0.000 0.791 414 P CB 0.439 32.028 31.700 -0.186 0.000 0.978 415 N N 0.048 118.586 118.700 -0.269 0.000 2.295 415 N HA 0.060 4.800 4.740 -0.000 0.000 0.221 415 N C -0.215 175.302 175.510 0.012 0.000 1.129 415 N CA -0.454 52.583 53.050 -0.022 0.000 0.836 415 N CB -1.142 37.401 38.487 0.093 0.000 1.040 415 N HN 0.446 nan 8.380 nan 0.000 0.494 416 C N -2.705 116.538 119.300 -0.094 0.000 3.171 416 C HA 0.751 5.211 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 1.473 29.072 27.740 -0.235 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.835 176.236 177.300 -0.381 0.000 1.209 417 P CA 0.298 62.839 63.100 -0.932 0.000 0.776 417 P CB 0.301 31.246 31.700 -1.259 0.000 0.876 418 I N 1.934 122.377 120.570 -0.211 0.000 2.378 418 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 418 I C -0.490 175.612 176.117 -0.027 0.000 0.992 418 I CA -0.782 60.464 61.300 -0.090 0.000 1.154 418 I CB 1.741 39.710 38.000 -0.051 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.819 125.736 119.914 0.005 0.000 2.378 419 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 419 V C -0.315 175.770 176.094 -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 33.409 31.823 0.114 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.631 125.904 119.300 -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 -0.051 0.000 1.273 420 C CA -0.169 58.831 59.018 -0.031 0.000 1.879 420 C CB 0.429 28.161 27.740 -0.013 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.369 126.262 119.914 -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 0.021 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.524 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 2.135 116.716 114.554 0.045 0.000 2.893 422 T HA 0.400 4.750 4.350 -0.000 0.000 0.291 422 T C 0.838 175.633 174.700 0.159 0.000 1.028 422 T CA 0.233 62.390 62.100 0.095 0.000 0.995 422 T CB 1.737 70.674 68.868 0.114 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.317 115.969 114.554 0.162 0.000 3.122 423 T HA 0.394 4.744 4.350 -0.000 0.000 0.250 423 T C 0.505 175.442 174.700 0.395 0.000 1.067 423 T CA -0.227 61.997 62.100 0.207 0.000 0.966 423 T CB -0.024 68.945 68.868 0.169 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.223 120.931 120.500 0.347 0.000 2.480 424 R HA 0.610 4.950 4.340 -0.000 0.000 0.306 424 R C 0.827 177.201 176.300 0.123 0.000 0.958 424 R CA -0.628 55.612 56.100 0.233 0.000 0.861 424 R CB 1.211 31.582 30.300 0.118 0.000 1.171 424 R HN 0.057 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 -0.219 4.121 4.340 -0.000 0.000 0.209 425 L C 2.199 179.001 176.870 -0.112 0.000 1.083 425 L CA 1.500 56.175 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 -0.655 119.103 119.800 -0.070 0.000 2.170 426 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 426 Q C 1.966 177.959 176.000 -0.012 0.000 0.976 426 Q CA 2.043 57.821 55.803 -0.041 0.000 0.858 426 Q CB 0.059 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 -0.303 114.259 114.554 0.012 0.000 2.788 427 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 427 T C 1.841 176.557 174.700 0.027 0.000 1.044 427 T CA 1.300 63.418 62.100 0.030 0.000 1.139 427 T CB -0.389 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 1.397 120.711 119.300 0.024 0.000 2.429 428 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 428 C C 2.822 177.816 174.990 0.007 0.000 1.262 428 C CA 0.373 59.402 59.018 0.018 0.000 1.733 428 C CB -1.005 26.743 27.740 0.013 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.543 121.039 120.500 -0.008 0.000 2.075 429 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 429 R C 2.298 178.604 176.300 0.009 0.000 1.126 429 R CA 1.207 57.304 56.100 -0.005 0.000 0.963 429 R CB -0.425 29.861 30.300 -0.023 0.000 0.858 429 R HN 0.657 nan 8.270 nan 0.000 0.435 430 Q N 0.615 120.421 119.800 0.009 0.000 2.170 430 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 430 Q C 1.969 177.988 176.000 0.032 0.000 0.976 430 Q CA 0.964 56.779 55.803 0.020 0.000 0.858 430 Q CB 0.009 28.757 28.738 0.016 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.771 122.012 121.223 0.030 0.000 2.622 431 L HA -0.074 4.266 4.340 -0.000 0.000 0.233 431 L C 1.091 177.984 176.870 0.039 0.000 1.156 431 L CA 0.015 54.875 54.840 0.033 0.000 0.866 431 L CB -0.197 41.879 42.059 0.028 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.673 119.398 118.700 0.042 0.000 2.512 432 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 432 N C 1.554 177.099 175.510 0.060 0.000 1.073 432 N CA 0.795 53.875 53.050 0.050 0.000 0.911 432 N CB 0.006 38.522 38.487 0.047 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.031 116.576 120.570 0.062 0.000 3.956 433 I HA 0.242 4.412 4.170 -0.000 0.000 0.333 433 I C -0.323 175.821 176.117 0.045 0.000 1.302 433 I CA 0.054 61.393 61.300 0.065 0.000 1.122 433 I CB 0.082 38.136 38.000 0.090 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.086 117.663 114.554 0.039 0.000 2.767 434 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 434 T C -0.124 174.593 174.700 0.028 0.000 0.973 434 T CA -0.422 61.695 62.100 0.027 0.000 0.996 434 T CB 1.302 70.185 68.868 0.025 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.856 121.666 119.800 0.016 0.000 2.392 435 Q HA 0.459 4.799 4.340 -0.000 0.000 0.262 435 Q C 1.087 177.109 176.000 0.036 0.000 1.003 435 Q CA 0.420 56.236 55.803 0.022 0.000 0.888 435 Q CB -0.136 28.601 28.738 -0.001 0.000 1.260 435 Q HN 0.842 nan 8.270 nan 0.000 0.435 436 G N 0.352 109.197 108.800 0.075 0.000 2.153 436 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 436 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 436 G C -0.369 174.571 174.900 0.066 0.000 0.994 436 G CA 0.103 45.274 45.100 0.119 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.148 119.802 119.914 0.059 0.000 2.656 437 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 437 V C -0.060 176.067 176.094 0.054 0.000 1.051 437 V CA -0.782 61.540 62.300 0.037 0.000 0.893 437 V CB 2.006 33.845 31.823 0.026 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.765 121.992 120.200 0.045 0.000 2.222 438 E HA 0.616 4.966 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 32.064 29.700 0.181 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.258 116.888 115.700 -0.117 0.000 2.509 439 S HA 0.467 4.937 4.470 -0.000 0.000 0.297 439 S C -0.625 173.824 174.600 -0.251 0.000 1.118 439 S CA -0.747 57.372 58.200 -0.135 0.000 1.074 439 S CB 1.453 64.635 63.200 -0.029 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.817 123.601 119.914 -0.217 0.000 2.409 440 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 440 V C -0.624 175.505 176.094 0.057 0.000 1.020 440 V CA -0.783 61.422 62.300 -0.157 0.000 0.848 440 V CB 0.966 32.653 31.823 -0.226 0.000 0.990 440 V HN 0.841 nan 8.190 nan 0.000 0.430 441 F N 6.071 126.012 119.950 -0.014 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 -1.058 56.966 58.000 0.040 0.000 1.191 441 F CB 0.766 39.774 39.000 0.014 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.457 125.907 119.950 -0.833 0.000 2.460 442 F HA 0.277 4.804 4.527 0.000 0.000 0.341 442 F C -0.629 174.566 175.800 -1.008 0.000 1.130 442 F CA -0.885 56.699 58.000 -0.693 0.000 0.962 442 F CB 0.543 39.356 39.000 -0.311 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 0.281 4.921 4.640 -0.000 0.000 0.240 443 D C 0.918 176.922 176.300 -0.494 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 4.056 126.770 122.820 -0.177 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 1.312 53.338 52.037 -0.019 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 -0.472 119.872 120.400 -0.093 0.000 2.084 445 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.137 0.000 0.990 445 D CA 1.693 55.634 54.000 -0.099 0.000 0.826 445 D CB -0.208 40.571 40.800 -0.035 0.000 0.971 445 D HN 0.385 nan 8.370 nan 0.000 0.453 446 K N 0.163 120.471 120.400 -0.154 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 0.978 57.163 56.287 -0.170 0.000 0.929 446 K CB -0.105 32.290 32.500 -0.174 0.000 0.713 446 K HN 0.129 nan 8.250 nan 0.000 0.439 447 L N -0.554 120.475 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 -0.000 0.000 0.230 447 L C 0.547 177.309 176.870 -0.180 0.000 1.123 447 L CA -0.190 54.445 54.840 -0.342 0.000 0.900 447 L CB 0.175 41.841 42.059 -0.655 0.000 1.146 447 L HN 0.395 nan 8.230 nan 0.000 0.484 448 G N -0.448 108.260 108.800 -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 0.047 174.982 174.900 0.060 0.000 1.350 448 G CA -0.519 44.517 45.100 -0.107 0.000 0.837 448 G HN 0.158 nan 8.290 nan 0.000 0.564 449 H N 0.506 119.635 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 -0.000 0.000 0.282 449 H C 1.704 177.085 175.328 0.088 0.000 1.016 449 H CA 1.572 57.676 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 0.847 nan 8.280 nan 0.000 0.568 450 D N 1.162 121.701 120.400 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 -0.621 40.216 40.800 0.062 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.996 119.232 120.200 0.046 0.000 2.204 451 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 451 E C 2.106 178.703 176.600 -0.005 0.000 0.990 451 E CA 1.237 57.642 56.400 0.009 0.000 0.821 451 E CB -0.347 29.359 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.869 109.648 108.800 -0.035 0.000 2.880 452 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.209 452 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.209 452 G C 0.642 175.522 174.900 -0.034 0.000 1.157 452 G CA 0.250 45.353 45.100 0.006 0.000 0.779 452 G HN 0.197 nan 8.290 nan 0.000 0.539 453 K N -0.945 119.360 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 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 1.347 57.447 56.287 -0.311 0.000 0.976 453 K CB -1.253 30.917 32.500 -0.549 0.000 1.294 453 K HN 0.612 nan 8.250 nan 0.000 0.464 454 E N -0.043 119.992 120.200 -0.276 0.000 2.110 454 E HA -0.210 4.140 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 1.620 57.858 56.400 -0.271 0.000 0.804 454 E CB -0.292 29.229 29.700 -0.299 0.000 0.745 454 E HN 0.608 nan 8.360 nan 0.000 0.458 455 H N 0.733 119.738 119.070 -0.108 0.000 2.326 455 H HA 0.074 4.630 4.556 0.000 0.000 0.301 455 H C 2.274 177.476 175.328 -0.210 0.000 1.081 455 H CA 1.263 57.265 56.048 -0.077 0.000 1.334 455 H CB 0.047 29.841 29.762 0.054 0.000 1.385 455 H HN -0.010 nan 8.280 nan 0.000 0.504 456 R N 0.256 120.520 120.500 -0.393 0.000 2.081 456 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 456 R C 2.311 178.489 176.300 -0.203 0.000 1.131 456 R CA 1.266 57.060 56.100 -0.509 0.000 0.960 456 R CB -0.294 29.641 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.890 120.701 119.914 -0.171 0.000 2.343 457 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 457 V C 2.407 178.493 176.094 -0.013 0.000 1.051 457 V CA 1.966 64.221 62.300 -0.075 0.000 1.036 457 V CB -0.653 31.127 31.823 -0.070 0.000 0.654 457 V HN 0.419 nan 8.190 nan 0.000 0.451 458 A N -0.076 122.743 122.820 -0.000 0.000 1.933 458 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 458 A C 2.422 180.051 177.584 0.074 0.000 1.175 458 A CA 2.020 54.085 52.037 0.046 0.000 0.628 458 A CB -0.714 18.328 19.000 0.071 0.000 0.814 458 A HN 0.563 nan 8.150 nan 0.000 0.444 459 A N -0.460 122.411 122.820 0.086 0.000 1.902 459 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 459 A C 2.415 180.071 177.584 0.121 0.000 1.181 459 A CA 1.900 54.008 52.037 0.118 0.000 0.623 459 A CB -1.374 17.720 19.000 0.158 0.000 0.818 459 A HN 0.711 nan 8.150 nan 0.000 0.443 460 G N -0.678 108.167 108.800 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 0.153 0.000 1.158 460 G CA 1.180 46.337 45.100 0.095 0.000 0.771 460 G HN 0.302 nan 8.290 nan 0.000 0.545 461 V N 0.800 120.778 119.914 0.106 0.000 2.343 461 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 461 V C 2.719 178.873 176.094 0.100 0.000 1.051 461 V CA 2.332 64.690 62.300 0.097 0.000 1.036 461 V CB -0.145 31.718 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.195 120.458 120.200 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 1.686 58.136 56.400 0.083 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 0.530 120.488 119.950 0.012 0.000 2.134 463 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 463 F C 2.036 177.817 175.800 -0.032 0.000 1.097 463 F CA 1.759 59.760 58.000 0.001 0.000 1.264 463 F CB -0.525 38.494 39.000 0.032 0.000 1.001 463 F HN 0.121 nan 8.300 nan 0.000 0.479 464 A N 0.250 123.145 122.820 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 1.693 53.749 52.037 0.032 0.000 0.628 464 A CB -0.665 18.441 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 -0.133 4.187 4.320 -0.000 0.000 0.207 465 K C 2.529 179.018 176.600 -0.185 0.000 1.049 465 K CA 1.570 57.795 56.287 -0.103 0.000 0.931 465 K CB -0.214 32.257 32.500 -0.048 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.142 116.704 115.700 -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 1.072 59.111 58.200 -0.269 0.000 0.991 466 S CB -0.022 63.041 63.200 -0.229 0.000 0.823 466 S HN 0.129 nan 8.310 nan 0.000 0.469 467 K N 0.567 120.587 120.400 -0.635 0.000 2.444 467 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 467 K C 1.400 177.600 176.600 -0.666 0.000 1.024 467 K CA 0.637 56.474 56.287 -0.749 0.000 1.077 467 K CB -0.134 31.665 32.500 -1.168 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.275 109.797 108.800 -0.464 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 0.584 175.421 174.900 -0.105 0.000 0.977 468 G CA 0.255 45.212 45.100 -0.238 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.019 120.241 120.300 -0.067 0.000 2.224 469 Y HA 0.231 4.781 4.550 -0.000 0.000 0.289 469 Y C 1.958 177.832 175.900 -0.043 0.000 1.146 469 Y CA 0.884 58.951 58.100 -0.054 0.000 1.182 469 Y CB -0.679 37.734 38.460 -0.078 0.000 0.983 469 Y HN 0.770 nan 8.280 nan 0.000 0.524 470 V N -1.475 118.485 119.914 0.077 0.000 2.914 470 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 470 V C -0.900 175.191 176.094 -0.006 0.000 1.084 470 V CA -1.227 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 0.773 120.565 119.800 -0.015 0.000 2.587 471 Q HA 0.644 4.984 4.340 -0.000 0.000 0.293 471 Q C -0.537 175.443 176.000 -0.033 0.000 1.083 471 Q CA -0.894 54.894 55.803 -0.025 0.000 0.792 471 Q CB 1.456 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 -1.225 113.309 114.554 -0.033 0.000 2.940 472 T HA 0.388 4.738 4.350 -0.000 0.000 0.309 472 T C 1.121 175.785 174.700 -0.059 0.000 1.056 472 T CA 0.302 62.381 62.100 -0.036 0.000 1.137 472 T CB 0.508 69.360 68.868 -0.027 0.000 0.976 472 T HN 1.085 nan 8.240 nan 0.000 0.547 473 G N 1.749 110.502 108.800 -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 -0.162 174.594 174.900 -0.239 0.000 0.984 473 G CA -0.052 44.969 45.100 -0.132 0.000 0.633 473 G HN 0.792 nan 8.290 nan 0.000 0.525 474 D N -0.097 120.194 120.400 -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 -0.180 0.000 1.134 474 D CA 0.050 53.926 54.000 -0.207 0.000 0.930 474 D CB 0.377 41.130 40.800 -0.078 0.000 1.175 474 D HN 0.133 nan 8.370 nan 0.000 0.437 475 Y N 0.080 120.375 120.300 -0.008 0.000 2.308 475 Y HA 0.296 4.846 4.550 -0.000 0.000 0.329 475 Y C 0.448 176.338 175.900 -0.018 0.000 1.111 475 Y CA -0.994 57.098 58.100 -0.013 0.000 1.179 475 Y CB 1.271 39.720 38.460 -0.019 0.000 1.201 475 Y HN 0.202 nan 8.280 nan 0.000 0.483 476 C N 4.255 123.655 119.300 0.166 0.000 2.396 476 C HA 0.801 5.261 4.460 -0.000 0.000 0.321 476 C C -0.822 174.193 174.990 0.042 0.000 1.233 476 C CA -0.661 58.404 59.018 0.079 0.000 1.440 476 C CB -0.312 27.467 27.740 0.065 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.904 126.819 119.914 0.000 0.000 2.407 477 V HA 0.530 4.650 4.120 -0.000 0.000 0.278 477 V C -0.038 176.035 176.094 -0.034 0.000 1.037 477 V CA -0.187 62.091 62.300 -0.036 0.000 0.900 477 V CB 1.494 33.278 31.823 -0.066 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.659 126.545 119.914 -0.046 0.000 2.604 478 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 478 V C -0.373 175.648 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.030 33.861 31.823 0.014 0.000 0.995 478 V HN 0.690 nan 8.190 nan 0.000 0.429 479 I N 5.494 126.011 120.570 -0.089 0.000 2.447 479 I HA 0.712 4.882 4.170 -0.000 0.000 0.287 479 I C -0.457 175.611 176.117 -0.082 0.000 1.023 479 I CA -0.247 60.964 61.300 -0.148 0.000 1.083 479 I CB 1.657 39.622 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.878 122.916 119.070 -0.053 0.000 2.888 480 H HA 0.792 5.348 4.556 -0.000 0.000 0.267 480 H C -0.973 174.301 175.328 -0.091 0.000 1.482 480 H CA -1.008 55.001 56.048 -0.066 0.000 1.165 480 H CB 0.467 30.184 29.762 -0.075 0.000 1.866 480 H HN 0.542 nan 8.280 nan 0.000 0.599 481 A N 0.391 123.274 122.820 0.105 0.000 2.313 481 A HA 0.420 4.740 4.320 -0.000 0.000 0.261 481 A C -0.125 177.492 177.584 0.055 0.000 1.090 481 A CA 0.159 52.186 52.037 -0.017 0.000 0.807 481 A CB -0.295 18.643 19.000 -0.103 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.044 119.309 120.400 -0.079 0.000 2.440 482 D HA 0.125 4.765 4.640 -0.000 0.000 0.269 482 D C 0.792 177.028 176.300 -0.105 0.000 1.249 482 D CA -0.069 53.835 54.000 -0.160 0.000 1.055 482 D CB -0.093 40.610 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.963 118.097 119.070 -0.017 0.000 2.357 483 H HA -0.026 4.529 4.556 -0.000 0.000 0.301 483 H C 1.767 177.074 175.328 -0.036 0.000 1.082 483 H CA 1.346 57.378 56.048 -0.027 0.000 1.342 483 H CB -0.080 29.669 29.762 -0.022 0.000 1.389 483 H HN 0.473 nan 8.280 nan 0.000 0.511 484 K N 0.832 121.276 120.400 0.074 0.000 2.031 484 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 484 K C 0.428 177.013 176.600 -0.025 0.000 1.049 484 K CA 0.278 56.578 56.287 0.021 0.000 0.939 484 K CB 0.178 32.686 32.500 0.014 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.224 123.093 119.914 -0.075 0.000 2.637 485 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 485 V C 0.022 176.011 176.094 -0.174 0.000 1.046 485 V CA 0.214 62.419 62.300 -0.159 0.000 1.066 485 V CB 1.116 32.756 31.823 -0.304 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.707 123.017 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 486 K C 0.770 177.343 176.600 -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 34.210 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.571 110.366 108.800 -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 -2.662 117.646 120.300 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 0.014 0.000 1.242 488 Y CA -1.271 56.837 58.100 0.014 0.000 1.059 488 Y CB 0.674 39.142 38.460 0.012 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.278 124.163 122.820 0.108 0.000 2.260 489 A HA 0.396 4.716 4.320 -0.000 0.000 0.314 489 A C -0.214 177.403 177.584 0.055 0.000 1.257 489 A CA -0.349 51.688 52.037 -0.001 0.000 0.871 489 A CB -0.494 18.526 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.632 120.281 118.700 -0.085 0.000 2.203 490 N HA 0.103 4.843 4.740 -0.000 0.000 0.207 490 N C 0.090 175.570 175.510 -0.049 0.000 1.130 490 N CA -0.215 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.874 38.487 -0.025 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.456 120.189 119.800 -0.112 0.000 2.372 491 Q HA 0.327 4.667 4.340 -0.000 0.000 0.273 491 Q C -1.706 174.165 176.000 -0.215 0.000 1.078 491 Q CA -0.709 54.992 55.803 -0.171 0.000 0.806 491 Q CB 2.471 31.071 28.738 -0.229 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.332 116.779 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 492 T C -1.466 173.138 174.700 -0.160 0.000 1.014 492 T CA -0.477 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.897 69.696 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.155 123.562 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.942 4.340 -0.000 0.000 0.288 493 R C -0.888 175.362 176.300 -0.083 0.000 0.980 493 R CA -0.699 55.336 56.100 -0.108 0.000 0.891 493 R CB 1.952 32.196 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.944 125.463 120.570 -0.085 0.000 2.307 494 I HA 0.251 4.420 4.170 -0.000 0.000 0.289 494 I C -0.656 175.444 176.117 -0.028 0.000 1.021 494 I CA -0.717 60.528 61.300 -0.090 0.000 1.224 494 I CB 0.599 38.479 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.764 127.009 121.223 0.036 0.000 2.334 495 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 495 L C -0.558 176.406 176.870 0.155 0.000 1.014 495 L CA -0.899 53.988 54.840 0.079 0.000 0.815 495 L CB 0.942 43.032 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.175 124.488 121.223 0.150 0.000 2.349 496 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 496 L C -0.056 176.846 176.870 0.053 0.000 1.115 496 L CA -0.056 54.857 54.840 0.121 0.000 0.820 496 L CB 1.563 43.679 42.059 0.096 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.784 122.709 119.914 0.018 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 -0.003 0.000 1.039 497 V CA -0.353 61.954 62.300 0.012 0.000 0.913 497 V CB 1.250 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