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 3hqp_1_J 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 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 Q N 0.967 120.752 119.800 -0.025 0.000 2.181 2 Q HA 0.039 4.380 4.340 0.001 0.000 0.205 2 Q C 1.588 177.593 176.000 0.009 0.000 0.980 2 Q CA 2.122 57.909 55.803 -0.027 0.000 0.862 2 Q CB -0.401 28.290 28.738 -0.078 0.000 0.905 2 Q HN 0.744 nan 8.270 nan 0.000 0.429 3 L N -0.757 120.464 121.223 -0.004 0.000 2.093 3 L HA -0.089 4.252 4.340 0.001 0.000 0.208 3 L C 1.983 178.857 176.870 0.007 0.000 1.085 3 L CA 1.335 56.172 54.840 -0.006 0.000 0.755 3 L CB -0.537 41.514 42.059 -0.013 0.000 0.904 3 L HN 0.412 nan 8.230 nan 0.000 0.435 4 A N -1.242 121.593 122.820 0.024 0.000 1.929 4 A HA -0.280 4.041 4.320 0.001 0.000 0.216 4 A C 1.988 179.595 177.584 0.038 0.000 1.176 4 A CA 1.455 53.508 52.037 0.026 0.000 0.628 4 A CB -0.745 18.274 19.000 0.031 0.000 0.816 4 A HN 0.607 nan 8.150 nan 0.000 0.444 5 H N 0.801 119.857 119.070 -0.023 0.000 2.387 5 H HA -0.102 4.455 4.556 0.001 0.000 0.299 5 H C 1.807 177.114 175.328 -0.034 0.000 1.090 5 H CA 1.970 58.006 56.048 -0.021 0.000 1.332 5 H CB -0.068 29.680 29.762 -0.023 0.000 1.386 5 H HN 0.401 nan 8.280 nan 0.000 0.516 6 N N 0.331 119.015 118.700 -0.027 0.000 2.205 6 N HA -0.124 4.617 4.740 0.001 0.000 0.186 6 N C 1.732 177.171 175.510 -0.117 0.000 1.015 6 N CA 1.204 54.201 53.050 -0.087 0.000 0.862 6 N CB -0.203 38.255 38.487 -0.048 0.000 0.986 6 N HN 0.457 nan 8.380 nan 0.000 0.429 7 L N 0.392 121.560 121.223 -0.092 0.000 2.478 7 L HA 0.009 4.350 4.340 0.001 0.000 0.223 7 L C 1.795 178.607 176.870 -0.097 0.000 1.140 7 L CA 0.972 55.766 54.840 -0.077 0.000 0.842 7 L CB -0.650 41.382 42.059 -0.045 0.000 0.953 7 L HN 0.226 nan 8.230 nan 0.000 0.452 8 T N -2.614 111.847 114.554 -0.154 0.000 3.129 8 T HA 0.226 4.577 4.350 0.001 0.000 0.251 8 T C 0.582 175.183 174.700 -0.165 0.000 1.117 8 T CA -0.097 61.910 62.100 -0.154 0.000 1.034 8 T CB -0.257 68.503 68.868 -0.180 0.000 0.968 8 T HN 0.063 nan 8.240 nan 0.000 0.526 9 L N 1.356 122.474 121.223 -0.175 0.000 2.343 9 L HA 0.689 5.030 4.340 0.001 0.000 0.275 9 L C 0.228 177.026 176.870 -0.119 0.000 1.056 9 L CA -0.840 53.915 54.840 -0.142 0.000 0.804 9 L CB 1.716 43.691 42.059 -0.140 0.000 1.203 9 L HN 0.091 nan 8.230 nan 0.000 0.440 10 S N 0.744 116.374 115.700 -0.115 0.000 2.570 10 S HA 0.460 4.931 4.470 0.001 0.000 0.286 10 S C 0.712 175.172 174.600 -0.233 0.000 1.099 10 S CA -0.830 57.248 58.200 -0.204 0.000 0.913 10 S CB 1.525 64.627 63.200 -0.162 0.000 1.085 10 S HN 0.587 nan 8.310 nan 0.000 0.480 11 I N 0.563 120.872 120.570 -0.436 0.000 2.546 11 I HA 0.090 4.261 4.170 0.001 0.000 0.255 11 I C 1.036 177.051 176.117 -0.171 0.000 1.163 11 I CA 1.318 62.426 61.300 -0.321 0.000 1.457 11 I CB -0.405 37.388 38.000 -0.345 0.000 1.092 11 I HN 0.494 nan 8.210 nan 0.000 0.434 12 F N 1.409 121.366 119.950 0.012 0.000 2.456 12 F HA 0.085 4.613 4.527 0.001 0.000 0.298 12 F C 0.756 176.563 175.800 0.011 0.000 1.104 12 F CA -0.587 57.419 58.000 0.010 0.000 1.435 12 F CB -1.349 37.655 39.000 0.007 0.000 1.078 12 F HN 0.008 nan 8.300 nan 0.000 0.546 13 D N 3.372 123.854 120.400 0.138 0.000 2.502 13 D HA 0.016 4.657 4.640 0.001 0.000 0.249 13 D C -2.051 174.296 176.300 0.078 0.000 1.188 13 D CA -0.543 53.512 54.000 0.092 0.000 0.890 13 D CB -0.097 40.732 40.800 0.048 0.000 1.140 13 D HN 0.081 nan 8.370 nan 0.000 0.505 14 P HA -0.026 nan 4.420 nan 0.000 0.266 14 P C 0.101 177.427 177.300 0.043 0.000 1.195 14 P CA -0.425 62.709 63.100 0.056 0.000 0.768 14 P CB 0.537 32.268 31.700 0.051 0.000 0.838 15 V N 0.376 120.309 119.914 0.031 0.000 3.319 15 V HA 0.583 4.704 4.120 0.001 0.000 0.303 15 V C 0.479 176.576 176.094 0.006 0.000 1.094 15 V CA -0.910 61.396 62.300 0.011 0.000 1.106 15 V CB -0.144 31.677 31.823 -0.003 0.000 1.099 15 V HN 0.668 nan 8.190 nan 0.000 0.476 16 A N 1.915 124.714 122.820 -0.036 0.000 2.386 16 A HA 0.249 4.569 4.320 0.001 0.000 0.246 16 A C 1.134 178.728 177.584 0.017 0.000 1.089 16 A CA 0.142 52.155 52.037 -0.040 0.000 0.790 16 A CB -0.410 18.450 19.000 -0.233 0.000 1.042 16 A HN 1.146 nan 8.150 nan 0.000 0.497 17 N N -0.889 117.893 118.700 0.137 0.000 2.398 17 N HA 0.108 4.849 4.740 0.001 0.000 0.188 17 N C -0.417 175.300 175.510 0.344 0.000 1.122 17 N CA 0.223 53.403 53.050 0.216 0.000 0.866 17 N CB -0.059 38.575 38.487 0.244 0.000 0.970 17 N HN 0.733 nan 8.380 nan 0.000 0.462 18 Y N -1.617 118.740 120.300 0.093 0.000 2.534 18 Y HA 0.514 5.065 4.550 0.001 0.000 0.345 18 Y C -1.046 174.877 175.900 0.038 0.000 1.031 18 Y CA -1.591 56.558 58.100 0.081 0.000 1.022 18 Y CB 1.191 39.632 38.460 -0.033 0.000 1.292 18 Y HN -0.247 nan 8.280 nan 0.000 0.459 19 R N 2.132 122.638 120.500 0.010 0.000 2.312 19 R HA 0.706 5.047 4.340 0.001 0.000 0.311 19 R C 0.093 176.411 176.300 0.030 0.000 1.004 19 R CA 0.256 56.310 56.100 -0.078 0.000 0.902 19 R CB 1.610 31.907 30.300 -0.005 0.000 1.073 19 R HN 1.073 nan 8.270 nan 0.000 0.457 20 A N 4.145 126.939 122.820 -0.043 0.000 1.887 20 A HA 0.207 4.528 4.320 0.001 0.000 0.212 20 A C 0.818 178.432 177.584 0.050 0.000 1.198 20 A CA 0.814 52.898 52.037 0.078 0.000 0.628 20 A CB -0.272 18.764 19.000 0.061 0.000 0.847 20 A HN 0.761 nan 8.150 nan 0.000 0.449 21 A N 0.587 123.414 122.820 0.012 0.000 2.483 21 A HA 0.476 4.797 4.320 0.001 0.000 0.238 21 A C 0.301 177.902 177.584 0.029 0.000 1.070 21 A CA -0.108 51.936 52.037 0.013 0.000 0.770 21 A CB 0.116 19.111 19.000 -0.009 0.000 1.008 21 A HN 0.421 nan 8.150 nan 0.000 0.497 22 R N 0.557 121.076 120.500 0.032 0.000 2.664 22 R HA 0.607 4.947 4.340 0.001 0.000 0.286 22 R C -1.104 175.221 176.300 0.041 0.000 0.967 22 R CA -0.499 55.627 56.100 0.044 0.000 0.933 22 R CB 1.381 31.712 30.300 0.051 0.000 1.146 22 R HN 0.679 nan 8.270 nan 0.000 0.468 23 I N 3.264 123.864 120.570 0.050 0.000 2.378 23 I HA 0.395 4.566 4.170 0.001 0.000 0.291 23 I C -0.033 176.125 176.117 0.068 0.000 0.992 23 I CA -0.605 60.726 61.300 0.052 0.000 1.154 23 I CB 1.548 39.576 38.000 0.047 0.000 1.315 23 I HN 0.307 nan 8.210 nan 0.000 0.448 24 I N 5.536 126.154 120.570 0.079 0.000 2.354 24 I HA 0.350 4.521 4.170 0.001 0.000 0.292 24 I C -0.634 175.542 176.117 0.098 0.000 0.989 24 I CA -0.343 61.023 61.300 0.111 0.000 1.188 24 I CB 1.348 39.450 38.000 0.169 0.000 1.342 24 I HN 0.516 nan 8.210 nan 0.000 0.457 25 C N 3.671 123.027 119.300 0.093 0.000 2.351 25 C HA 0.520 4.981 4.460 0.001 0.000 0.326 25 C C 0.753 175.800 174.990 0.096 0.000 1.272 25 C CA -0.647 58.420 59.018 0.083 0.000 1.650 25 C CB 1.041 28.821 27.740 0.066 0.000 2.257 25 C HN 0.781 nan 8.230 nan 0.000 0.505 26 T N 3.250 117.864 114.554 0.101 0.000 2.817 26 T HA 0.547 4.897 4.350 0.001 0.000 0.293 26 T C -0.297 174.468 174.700 0.110 0.000 0.964 26 T CA -0.358 61.813 62.100 0.118 0.000 1.085 26 T CB 0.091 69.039 68.868 0.132 0.000 0.921 26 T HN 0.434 nan 8.240 nan 0.000 0.502 27 I N 4.436 125.087 120.570 0.135 0.000 2.315 27 I HA 0.566 4.737 4.170 0.001 0.000 0.291 27 I C 0.967 177.199 176.117 0.192 0.000 1.006 27 I CA -0.367 61.013 61.300 0.134 0.000 1.265 27 I CB 0.365 38.434 38.000 0.115 0.000 1.387 27 I HN 0.976 nan 8.210 nan 0.000 0.475 28 G N 6.719 115.611 108.800 0.154 0.000 3.222 28 G HA2 0.546 4.507 3.960 0.001 0.000 0.263 28 G HA3 0.546 4.507 3.960 0.001 0.000 0.263 28 G C -2.358 172.650 174.900 0.181 0.000 1.312 28 G CA -0.732 44.480 45.100 0.187 0.000 0.934 28 G HN 0.280 nan 8.290 nan 0.000 0.577 29 P HA -0.085 nan 4.420 nan 0.000 0.217 29 P C 2.025 179.359 177.300 0.057 0.000 1.151 29 P CA 1.786 64.954 63.100 0.113 0.000 0.849 29 P CB 0.181 31.909 31.700 0.048 0.000 0.787 30 S N -1.612 114.106 115.700 0.031 0.000 2.447 30 S HA -0.068 4.402 4.470 0.001 0.000 0.233 30 S C 1.399 176.008 174.600 0.016 0.000 1.006 30 S CA 1.765 59.970 58.200 0.009 0.000 0.957 30 S CB -0.811 62.383 63.200 -0.011 0.000 0.773 30 S HN 0.382 nan 8.310 nan 0.000 0.507 31 T N -2.069 112.505 114.554 0.033 0.000 3.209 31 T HA 0.305 4.656 4.350 0.001 0.000 0.295 31 T C 0.950 175.663 174.700 0.022 0.000 0.977 31 T CA -0.398 61.720 62.100 0.029 0.000 0.922 31 T CB 0.211 69.101 68.868 0.037 0.000 1.152 31 T HN 0.181 nan 8.240 nan 0.000 0.527 32 Q N 2.185 121.994 119.800 0.015 0.000 2.269 32 Q HA 0.081 4.422 4.340 0.001 0.000 0.201 32 Q C 1.036 177.010 176.000 -0.043 0.000 0.946 32 Q CA 0.439 56.222 55.803 -0.032 0.000 0.877 32 Q CB 0.128 28.806 28.738 -0.100 0.000 0.963 32 Q HN 0.666 nan 8.270 nan 0.000 0.472 33 S N -0.414 115.272 115.700 -0.023 0.000 2.568 33 S HA 0.002 4.472 4.470 0.001 0.000 0.282 33 S C 1.289 175.881 174.600 -0.014 0.000 1.338 33 S CA -0.029 58.158 58.200 -0.021 0.000 1.045 33 S CB 1.426 64.620 63.200 -0.011 0.000 0.873 33 S HN 0.281 nan 8.310 nan 0.000 0.516 34 V N 0.327 120.232 119.914 -0.015 0.000 2.594 34 V HA -0.086 4.035 4.120 0.001 0.000 0.253 34 V C 2.118 178.210 176.094 -0.002 0.000 1.069 34 V CA 2.298 64.592 62.300 -0.010 0.000 1.082 34 V CB -1.149 30.667 31.823 -0.011 0.000 0.680 34 V HN 0.950 nan 8.190 nan 0.000 0.469 35 E N 0.862 121.061 120.200 -0.001 0.000 2.158 35 E HA 0.101 4.452 4.350 0.001 0.000 0.191 35 E C 2.165 178.770 176.600 0.008 0.000 0.982 35 E CA 1.427 57.829 56.400 0.003 0.000 0.823 35 E CB -0.487 29.215 29.700 0.003 0.000 0.766 35 E HN 0.741 nan 8.360 nan 0.000 0.468 36 A N 0.040 122.864 122.820 0.007 0.000 1.929 36 A HA -0.071 4.250 4.320 0.001 0.000 0.216 36 A C 2.122 179.715 177.584 0.016 0.000 1.176 36 A CA 0.911 52.956 52.037 0.012 0.000 0.628 36 A CB -0.490 18.516 19.000 0.010 0.000 0.816 36 A HN 0.294 nan 8.150 nan 0.000 0.444 37 L N -0.614 120.616 121.223 0.012 0.000 2.109 37 L HA -0.141 4.200 4.340 0.001 0.000 0.207 37 L C 2.535 179.415 176.870 0.017 0.000 1.086 37 L CA 1.188 56.037 54.840 0.015 0.000 0.760 37 L CB -0.329 41.735 42.059 0.009 0.000 0.910 37 L HN 0.306 nan 8.230 nan 0.000 0.437 38 K N 0.096 120.504 120.400 0.014 0.000 2.032 38 K HA -0.138 4.182 4.320 0.001 0.000 0.209 38 K C 2.135 178.747 176.600 0.020 0.000 1.048 38 K CA 1.503 57.799 56.287 0.015 0.000 0.927 38 K CB -0.649 31.858 32.500 0.012 0.000 0.712 38 K HN 0.400 nan 8.250 nan 0.000 0.441 39 G N 1.777 110.590 108.800 0.021 0.000 2.469 39 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 39 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 39 G C 1.473 176.391 174.900 0.031 0.000 1.150 39 G CA 0.605 45.720 45.100 0.026 0.000 0.763 39 G HN 0.086 nan 8.290 nan 0.000 0.561 40 L N 0.563 121.805 121.223 0.031 0.000 2.056 40 L HA 0.157 4.498 4.340 0.001 0.000 0.207 40 L C 2.829 179.722 176.870 0.037 0.000 1.078 40 L CA 1.049 55.911 54.840 0.037 0.000 0.749 40 L CB -0.518 41.562 42.059 0.036 0.000 0.901 40 L HN 0.249 nan 8.230 nan 0.000 0.433 41 I N -1.138 119.452 120.570 0.033 0.000 2.163 41 I HA -0.358 3.813 4.170 0.001 0.000 0.243 41 I C 2.408 178.547 176.117 0.036 0.000 1.085 41 I CA 1.287 62.608 61.300 0.034 0.000 1.347 41 I CB -0.343 37.674 38.000 0.029 0.000 1.044 41 I HN 0.372 nan 8.210 nan 0.000 0.408 42 Q N 0.017 119.836 119.800 0.031 0.000 2.224 42 Q HA -0.130 4.211 4.340 0.001 0.000 0.203 42 Q C 2.331 178.349 176.000 0.029 0.000 0.970 42 Q CA 1.462 57.283 55.803 0.029 0.000 0.865 42 Q CB -0.028 28.724 28.738 0.024 0.000 0.922 42 Q HN 0.449 nan 8.270 nan 0.000 0.445 43 S N -1.097 114.622 115.700 0.032 0.000 2.436 43 S HA 0.045 4.515 4.470 0.001 0.000 0.228 43 S C 1.221 175.841 174.600 0.034 0.000 1.014 43 S CA 0.932 59.151 58.200 0.031 0.000 0.950 43 S CB 0.548 63.771 63.200 0.038 0.000 0.784 43 S HN 0.624 nan 8.310 nan 0.000 0.504 44 G N 0.736 109.560 108.800 0.040 0.000 2.456 44 G HA2 -0.110 3.851 3.960 0.001 0.000 0.208 44 G HA3 -0.110 3.851 3.960 0.001 0.000 0.208 44 G C -0.059 174.871 174.900 0.049 0.000 1.004 44 G CA -0.430 44.697 45.100 0.045 0.000 0.791 44 G HN 0.342 nan 8.290 nan 0.000 0.537 45 M N 1.552 121.181 119.600 0.048 0.000 2.219 45 M HA 0.509 4.989 4.480 0.001 0.000 0.353 45 M C 1.028 177.358 176.300 0.051 0.000 1.304 45 M CA 0.655 55.985 55.300 0.051 0.000 1.115 45 M CB 0.951 33.580 32.600 0.048 0.000 1.664 45 M HN -0.010 nan 8.290 nan 0.000 0.459 46 S N 3.050 118.784 115.700 0.056 0.000 2.564 46 S HA 0.224 4.695 4.470 0.001 0.000 0.231 46 S C -0.179 174.452 174.600 0.050 0.000 1.067 46 S CA -0.286 57.946 58.200 0.055 0.000 0.908 46 S CB 0.696 63.933 63.200 0.061 0.000 0.809 46 S HN 0.630 nan 8.310 nan 0.000 0.491 47 V N 1.979 121.930 119.914 0.061 0.000 2.531 47 V HA 0.750 4.871 4.120 0.001 0.000 0.301 47 V C -0.562 175.563 176.094 0.053 0.000 1.034 47 V CA -1.127 61.208 62.300 0.058 0.000 0.865 47 V CB 1.311 33.198 31.823 0.108 0.000 0.995 47 V HN 0.300 nan 8.190 nan 0.000 0.424 48 A N 5.024 127.858 122.820 0.023 0.000 2.269 48 A HA 0.674 4.994 4.320 0.001 0.000 0.302 48 A C 0.112 177.694 177.584 -0.003 0.000 1.266 48 A CA -0.453 51.600 52.037 0.027 0.000 0.894 48 A CB 0.272 19.287 19.000 0.025 0.000 1.147 48 A HN 0.841 nan 8.150 nan 0.000 0.537 49 R N 3.755 124.277 120.500 0.036 0.000 2.255 49 R HA 0.528 4.868 4.340 0.001 0.000 0.326 49 R C -0.993 175.357 176.300 0.082 0.000 0.986 49 R CA -0.305 55.800 56.100 0.009 0.000 0.847 49 R CB 0.508 30.887 30.300 0.132 0.000 1.111 49 R HN 0.784 nan 8.270 nan 0.000 0.452 50 M N 4.027 123.663 119.600 0.061 0.000 2.063 50 M HA 0.179 4.660 4.480 0.001 0.000 0.348 50 M C -0.176 176.216 176.300 0.153 0.000 1.180 50 M CA -0.643 54.746 55.300 0.147 0.000 1.059 50 M CB 1.244 33.938 32.600 0.156 0.000 1.544 50 M HN 0.387 nan 8.290 nan 0.000 0.447 51 N N 2.622 121.466 118.700 0.240 0.000 2.415 51 N HA 0.155 4.896 4.740 0.001 0.000 0.246 51 N C -0.320 175.370 175.510 0.301 0.000 1.078 51 N CA -0.105 53.118 53.050 0.288 0.000 0.942 51 N CB 0.351 39.041 38.487 0.337 0.000 1.140 51 N HN 0.466 nan 8.380 nan 0.000 0.501 52 F N 1.285 121.225 119.950 -0.017 0.000 2.802 52 F HA 0.066 4.594 4.527 0.001 0.000 0.300 52 F C 2.110 177.960 175.800 0.084 0.000 1.168 52 F CA 0.203 58.224 58.000 0.035 0.000 1.433 52 F CB -0.105 38.886 39.000 -0.015 0.000 1.115 52 F HN 0.455 nan 8.300 nan 0.000 0.582 53 S N -1.719 114.070 115.700 0.149 0.000 2.474 53 S HA -0.074 4.397 4.470 0.001 0.000 0.235 53 S C 0.231 174.638 174.600 -0.322 0.000 0.997 53 S CA 0.742 58.878 58.200 -0.106 0.000 0.949 53 S CB -0.412 62.645 63.200 -0.239 0.000 0.766 53 S HN 0.404 nan 8.310 nan 0.000 0.517 54 H N -1.388 117.758 119.070 0.128 0.000 2.797 54 H HA 0.599 5.156 4.556 0.001 0.000 0.372 54 H C 0.786 176.085 175.328 -0.048 0.000 1.168 54 H CA -0.067 55.998 56.048 0.029 0.000 1.163 54 H CB 1.323 31.094 29.762 0.015 0.000 1.778 54 H HN 0.196 nan 8.280 nan 0.000 0.551 55 G N 0.738 109.460 108.800 -0.131 0.000 2.539 55 G HA2 -0.035 3.925 3.960 0.001 0.000 0.256 55 G HA3 -0.035 3.925 3.960 0.001 0.000 0.256 55 G C -0.413 174.353 174.900 -0.223 0.000 1.233 55 G CA -0.024 44.830 45.100 -0.409 0.000 0.936 55 G HN 1.341 nan 8.290 nan 0.000 0.571 56 S N -3.145 112.410 115.700 -0.242 0.000 2.615 56 S HA 0.623 5.094 4.470 0.001 0.000 0.269 56 S C 0.501 175.041 174.600 -0.100 0.000 1.161 56 S CA 0.435 58.559 58.200 -0.127 0.000 0.817 56 S CB 1.097 64.239 63.200 -0.096 0.000 1.131 56 S HN 0.964 nan 8.310 nan 0.000 0.467 57 H N 0.311 119.192 119.070 -0.315 0.000 2.390 57 H HA -0.131 4.426 4.556 0.001 0.000 0.298 57 H C 1.988 177.186 175.328 -0.217 0.000 1.106 57 H CA 1.898 57.631 56.048 -0.526 0.000 1.297 57 H CB 0.142 29.485 29.762 -0.699 0.000 1.375 57 H HN 0.814 nan 8.280 nan 0.000 0.509 58 E N 0.622 120.837 120.200 0.025 0.000 2.031 58 E HA -0.227 4.124 4.350 0.001 0.000 0.193 58 E C 2.037 178.656 176.600 0.033 0.000 0.994 58 E CA 1.018 57.449 56.400 0.051 0.000 0.800 58 E CB -0.167 29.553 29.700 0.033 0.000 0.752 58 E HN 0.466 nan 8.360 nan 0.000 0.447 59 Y N 0.880 121.088 120.300 -0.153 0.000 2.145 59 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 59 Y C 2.290 178.055 175.900 -0.225 0.000 1.145 59 Y CA 2.229 60.191 58.100 -0.231 0.000 1.148 59 Y CB -0.201 38.034 38.460 -0.375 0.000 0.981 59 Y HN 0.223 nan 8.280 nan 0.000 0.507 60 H N -0.836 118.251 119.070 0.027 0.000 2.462 60 H HA -0.118 4.439 4.556 0.001 0.000 0.292 60 H C 2.063 177.464 175.328 0.121 0.000 1.049 60 H CA 1.450 57.516 56.048 0.029 0.000 1.334 60 H CB -0.256 29.487 29.762 -0.032 0.000 1.404 60 H HN 0.393 nan 8.280 nan 0.000 0.544 61 Q N 0.896 120.862 119.800 0.277 0.000 2.096 61 Q HA -0.108 4.233 4.340 0.001 0.000 0.204 61 Q C 2.076 178.123 176.000 0.078 0.000 0.982 61 Q CA 2.106 58.065 55.803 0.259 0.000 0.850 61 Q CB -0.338 28.564 28.738 0.273 0.000 0.901 61 Q HN 0.298 nan 8.270 nan 0.000 0.422 62 T N -0.279 114.257 114.554 -0.031 0.000 2.759 62 T HA -0.146 4.205 4.350 0.001 0.000 0.269 62 T C 1.686 176.319 174.700 -0.111 0.000 1.042 62 T CA 1.748 63.785 62.100 -0.106 0.000 1.140 62 T CB -0.563 68.177 68.868 -0.214 0.000 0.864 62 T HN 0.415 nan 8.240 nan 0.000 0.455 63 T N 2.123 116.601 114.554 -0.127 0.000 2.701 63 T HA 0.029 4.380 4.350 0.001 0.000 0.263 63 T C 1.999 176.702 174.700 0.005 0.000 1.040 63 T CA 0.946 63.011 62.100 -0.059 0.000 1.147 63 T CB -0.471 68.405 68.868 0.014 0.000 0.865 63 T HN 0.299 nan 8.240 nan 0.000 0.426 64 I N 1.907 122.507 120.570 0.049 0.000 2.113 64 I HA -0.294 3.877 4.170 0.001 0.000 0.242 64 I C 2.393 178.509 176.117 -0.001 0.000 1.064 64 I CA 1.286 62.605 61.300 0.031 0.000 1.320 64 I CB -0.480 37.546 38.000 0.044 0.000 1.028 64 I HN 0.191 nan 8.210 nan 0.000 0.406 65 N N 0.863 119.562 118.700 -0.002 0.000 2.166 65 N HA -0.158 4.583 4.740 0.001 0.000 0.186 65 N C 1.558 177.057 175.510 -0.019 0.000 1.019 65 N CA 1.305 54.347 53.050 -0.013 0.000 0.856 65 N CB -0.652 37.829 38.487 -0.010 0.000 0.993 65 N HN 0.382 nan 8.380 nan 0.000 0.426 66 N N 0.367 119.052 118.700 -0.025 0.000 2.171 66 N HA -0.027 4.714 4.740 0.001 0.000 0.184 66 N C 1.897 177.398 175.510 -0.016 0.000 1.021 66 N CA 0.405 53.440 53.050 -0.025 0.000 0.854 66 N CB -0.619 37.845 38.487 -0.038 0.000 0.994 66 N HN -0.012 nan 8.380 nan 0.000 0.426 67 V N 1.672 121.579 119.914 -0.012 0.000 2.252 67 V HA -0.265 3.856 4.120 0.001 0.000 0.249 67 V C 2.342 178.429 176.094 -0.012 0.000 1.056 67 V CA 1.695 63.991 62.300 -0.007 0.000 1.022 67 V CB -0.445 31.378 31.823 -0.002 0.000 0.641 67 V HN 0.265 nan 8.190 nan 0.000 0.445 68 R N -0.619 119.870 120.500 -0.019 0.000 2.103 68 R HA -0.248 4.092 4.340 0.001 0.000 0.242 68 R C 2.474 178.761 176.300 -0.022 0.000 1.142 68 R CA 2.067 58.152 56.100 -0.025 0.000 0.960 68 R CB -0.380 29.901 30.300 -0.032 0.000 0.858 68 R HN 0.620 nan 8.270 nan 0.000 0.439 69 Q N 0.001 119.790 119.800 -0.018 0.000 2.046 69 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 69 Q C 2.094 178.088 176.000 -0.010 0.000 0.975 69 Q CA 1.607 57.401 55.803 -0.015 0.000 0.836 69 Q CB -0.088 28.642 28.738 -0.014 0.000 0.896 69 Q HN 0.393 nan 8.270 nan 0.000 0.428 70 A N 0.746 123.561 122.820 -0.008 0.000 1.940 70 A HA -0.153 4.168 4.320 0.001 0.000 0.219 70 A C 2.233 179.816 177.584 -0.000 0.000 1.176 70 A CA 1.794 53.829 52.037 -0.002 0.000 0.631 70 A CB -0.881 18.120 19.000 0.000 0.000 0.814 70 A HN 0.551 nan 8.150 nan 0.000 0.446 71 A N -0.343 122.475 122.820 -0.004 0.000 1.930 71 A HA 0.233 4.553 4.320 0.001 0.000 0.217 71 A C 2.465 180.045 177.584 -0.006 0.000 1.175 71 A CA 1.828 53.863 52.037 -0.003 0.000 0.627 71 A CB -0.879 18.115 19.000 -0.010 0.000 0.815 71 A HN 1.018 nan 8.150 nan 0.000 0.443 72 A N -0.037 122.776 122.820 -0.012 0.000 1.930 72 A HA -0.153 4.168 4.320 0.001 0.000 0.217 72 A C 1.890 179.472 177.584 -0.004 0.000 1.175 72 A CA 1.593 53.622 52.037 -0.013 0.000 0.627 72 A CB -0.446 18.543 19.000 -0.018 0.000 0.815 72 A HN 0.628 nan 8.150 nan 0.000 0.443 73 E N -0.494 119.705 120.200 -0.002 0.000 2.216 73 E HA 0.016 4.367 4.350 0.001 0.000 0.192 73 E C 1.453 178.057 176.600 0.006 0.000 0.988 73 E CA 0.621 57.022 56.400 0.001 0.000 0.834 73 E CB -0.102 29.599 29.700 0.001 0.000 0.772 73 E HN 0.600 nan 8.360 nan 0.000 0.479 74 L N -0.562 120.666 121.223 0.009 0.000 2.585 74 L HA 0.204 4.545 4.340 0.001 0.000 0.226 74 L C 1.164 178.047 176.870 0.022 0.000 1.113 74 L CA 0.199 55.048 54.840 0.016 0.000 0.876 74 L CB 0.251 42.322 42.059 0.019 0.000 1.072 74 L HN 0.211 nan 8.230 nan 0.000 0.468 75 G N 1.395 110.205 108.800 0.017 0.000 2.198 75 G HA2 -0.228 3.732 3.960 0.001 0.000 0.257 75 G HA3 -0.228 3.732 3.960 0.001 0.000 0.257 75 G C 0.086 175.005 174.900 0.032 0.000 1.042 75 G CA 0.366 45.480 45.100 0.023 0.000 0.791 75 G HN 0.271 nan 8.290 nan 0.000 0.502 76 V N -3.917 116.011 119.914 0.024 0.000 3.113 76 V HA 0.838 4.959 4.120 0.001 0.000 0.316 76 V C -0.168 175.930 176.094 0.006 0.000 1.125 76 V CA -1.867 60.451 62.300 0.030 0.000 1.026 76 V CB 2.138 33.986 31.823 0.041 0.000 1.080 76 V HN 0.141 nan 8.190 nan 0.000 0.444 77 N N 2.150 120.854 118.700 0.006 0.000 2.446 77 N HA 0.553 5.294 4.740 0.001 0.000 0.265 77 N C -1.300 174.208 175.510 -0.003 0.000 0.975 77 N CA -0.293 52.748 53.050 -0.016 0.000 0.928 77 N CB 1.786 40.255 38.487 -0.030 0.000 1.160 77 N HN 0.564 nan 8.380 nan 0.000 0.495 78 I N 1.436 122.000 120.570 -0.010 0.000 2.404 78 I HA 0.353 4.523 4.170 0.001 0.000 0.293 78 I C 0.662 176.772 176.117 -0.012 0.000 0.992 78 I CA -1.117 60.182 61.300 -0.000 0.000 1.149 78 I CB 1.142 39.144 38.000 0.004 0.000 1.315 78 I HN 0.352 nan 8.210 nan 0.000 0.446 79 A N 7.511 130.329 122.820 -0.005 0.000 2.407 79 A HA 0.624 4.945 4.320 0.001 0.000 0.248 79 A C -0.123 177.437 177.584 -0.040 0.000 1.082 79 A CA -0.101 51.925 52.037 -0.020 0.000 0.785 79 A CB 0.237 19.237 19.000 -0.000 0.000 1.020 79 A HN 0.646 nan 8.150 nan 0.000 0.489 80 I N 1.484 122.012 120.570 -0.070 0.000 2.418 80 I HA 0.495 4.666 4.170 0.001 0.000 0.287 80 I C 0.322 176.333 176.117 -0.177 0.000 1.008 80 I CA -0.201 61.043 61.300 -0.094 0.000 1.104 80 I CB 1.832 39.792 38.000 -0.067 0.000 1.264 80 I HN 0.679 nan 8.210 nan 0.000 0.438 81 A N 7.252 129.904 122.820 -0.280 0.000 2.303 81 A HA 0.652 4.973 4.320 0.001 0.000 0.320 81 A C -0.887 176.444 177.584 -0.422 0.000 1.192 81 A CA -0.500 51.209 52.037 -0.547 0.000 0.821 81 A CB 1.103 19.366 19.000 -1.228 0.000 1.188 81 A HN 0.763 nan 8.150 nan 0.000 0.492 82 L N 2.863 123.863 121.223 -0.372 0.000 2.278 82 L HA 0.297 4.638 4.340 0.001 0.000 0.287 82 L C -0.499 176.207 176.870 -0.272 0.000 1.072 82 L CA -0.367 54.274 54.840 -0.332 0.000 0.819 82 L CB 0.639 42.421 42.059 -0.462 0.000 1.176 82 L HN 0.710 nan 8.230 nan 0.000 0.435 83 D N 4.136 124.474 120.400 -0.103 0.000 2.359 83 D HA 0.151 4.792 4.640 0.001 0.000 0.230 83 D C -0.141 176.207 176.300 0.081 0.000 1.118 83 D CA -0.254 53.790 54.000 0.072 0.000 0.844 83 D CB 1.266 42.185 40.800 0.199 0.000 1.059 83 D HN 0.590 nan 8.370 nan 0.000 0.493 84 T N 1.111 115.699 114.554 0.056 0.000 2.828 84 T HA 0.228 4.578 4.350 0.001 0.000 0.290 84 T C 1.383 176.164 174.700 0.134 0.000 1.019 84 T CA -0.406 61.726 62.100 0.053 0.000 1.031 84 T CB 1.759 70.646 68.868 0.031 0.000 1.001 84 T HN 0.302 nan 8.240 nan 0.000 0.531 85 K N 1.051 121.544 120.400 0.154 0.000 2.007 85 K HA 0.247 4.568 4.320 0.001 0.000 0.206 85 K C 1.497 178.210 176.600 0.189 0.000 1.047 85 K CA 0.911 57.297 56.287 0.165 0.000 0.937 85 K CB -1.041 31.548 32.500 0.148 0.000 0.718 85 K HN 1.020 nan 8.250 nan 0.000 0.438 86 G N 0.940 109.834 108.800 0.157 0.000 2.692 86 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 86 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 86 G C -2.493 172.493 174.900 0.143 0.000 1.340 86 G CA -0.500 44.700 45.100 0.167 0.000 0.896 86 G HN 0.094 nan 8.290 nan 0.000 0.570 87 P HA 0.229 nan 4.420 nan 0.000 0.238 87 P C 0.023 177.193 177.300 -0.216 0.000 1.729 87 P CA 0.926 64.010 63.100 -0.026 0.000 1.055 87 P CB -0.402 31.278 31.700 -0.033 0.000 1.980 88 E N 0.908 121.041 120.200 -0.111 0.000 2.299 88 E HA 0.612 4.963 4.350 0.001 0.000 0.260 88 E C -0.941 175.590 176.600 -0.115 0.000 0.944 88 E CA -1.103 55.184 56.400 -0.188 0.000 0.815 88 E CB 1.508 31.274 29.700 0.110 0.000 1.252 88 E HN 0.007 nan 8.360 nan 0.000 0.418 89 I N 1.162 121.659 120.570 -0.123 0.000 2.465 89 I HA 0.481 4.652 4.170 0.001 0.000 0.291 89 I C -0.174 175.957 176.117 0.023 0.000 1.014 89 I CA -1.081 60.185 61.300 -0.058 0.000 1.093 89 I CB 1.541 39.458 38.000 -0.139 0.000 1.267 89 I HN 0.365 nan 8.210 nan 0.000 0.431 90 R N 2.610 123.139 120.500 0.049 0.000 2.854 90 R HA 0.561 4.902 4.340 0.001 0.000 0.271 90 R C -0.319 176.039 176.300 0.096 0.000 0.994 90 R CA -0.691 55.461 56.100 0.086 0.000 0.945 90 R CB 2.348 32.695 30.300 0.078 0.000 1.194 90 R HN 0.777 nan 8.270 nan 0.000 0.476 91 T N -1.783 112.867 114.554 0.160 0.000 2.816 91 T HA 0.483 4.833 4.350 0.001 0.000 0.282 91 T C 0.888 175.692 174.700 0.174 0.000 0.993 91 T CA -0.371 61.853 62.100 0.207 0.000 0.994 91 T CB 1.210 70.266 68.868 0.312 0.000 1.025 91 T HN 0.538 nan 8.240 nan 0.000 0.529 92 G N -0.253 108.666 108.800 0.199 0.000 2.494 92 G HA2 0.453 4.414 3.960 0.001 0.000 0.270 92 G HA3 0.453 4.414 3.960 0.001 0.000 0.270 92 G C -0.401 174.381 174.900 -0.196 0.000 1.423 92 G CA -0.846 44.332 45.100 0.129 0.000 1.055 92 G HN 0.855 nan 8.290 nan 0.000 0.536 93 Q N -1.268 118.415 119.800 -0.194 0.000 2.256 93 Q HA 0.488 4.829 4.340 0.001 0.000 0.232 93 Q C -1.333 174.403 176.000 -0.439 0.000 0.965 93 Q CA -0.035 55.646 55.803 -0.203 0.000 0.908 93 Q CB 1.512 30.219 28.738 -0.050 0.000 1.209 93 Q HN 0.366 nan 8.270 nan 0.000 0.489 94 F N -0.545 119.430 119.950 0.041 0.000 2.546 94 F HA 0.306 4.834 4.527 0.001 0.000 0.320 94 F C -0.163 175.650 175.800 0.022 0.000 1.076 94 F CA -1.167 56.853 58.000 0.032 0.000 0.928 94 F CB 1.213 40.205 39.000 -0.014 0.000 1.189 94 F HN 0.155 nan 8.300 nan 0.000 0.465 95 V N 2.482 122.524 119.914 0.213 0.000 2.493 95 V HA 0.272 4.392 4.120 0.001 0.000 0.292 95 V C 0.937 177.096 176.094 0.108 0.000 1.016 95 V CA 1.280 63.653 62.300 0.122 0.000 1.097 95 V CB 0.147 32.030 31.823 0.100 0.000 0.947 95 V HN 1.077 nan 8.190 nan 0.000 0.479 96 G N 4.013 112.855 108.800 0.069 0.000 2.148 96 G HA2 -0.047 3.914 3.960 0.001 0.000 0.254 96 G HA3 -0.047 3.914 3.960 0.001 0.000 0.254 96 G C 1.152 176.078 174.900 0.043 0.000 0.981 96 G CA 0.601 45.727 45.100 0.043 0.000 0.670 96 G HN 2.230 nan 8.290 nan 0.000 0.528 97 G N -0.858 107.992 108.800 0.084 0.000 2.217 97 G HA2 0.128 4.089 3.960 0.001 0.000 0.246 97 G HA3 0.128 4.089 3.960 0.001 0.000 0.246 97 G C 0.121 175.065 174.900 0.073 0.000 0.990 97 G CA 1.222 46.372 45.100 0.083 0.000 0.627 97 G HN 2.270 nan 8.290 nan 0.000 0.522 98 D N -1.178 119.223 120.400 0.002 0.000 2.677 98 D HA 0.808 5.449 4.640 0.001 0.000 0.298 98 D C -0.424 175.661 176.300 -0.359 0.000 1.250 98 D CA 0.017 53.886 54.000 -0.218 0.000 0.888 98 D CB 0.983 41.664 40.800 -0.198 0.000 1.397 98 D HN 1.360 nan 8.370 nan 0.000 0.461 99 A N 0.076 122.523 122.820 -0.621 0.000 2.402 99 A HA 0.557 4.877 4.320 0.001 0.000 0.291 99 A C -1.175 176.188 177.584 -0.370 0.000 1.051 99 A CA -0.807 50.924 52.037 -0.510 0.000 0.716 99 A CB 1.558 20.068 19.000 -0.816 0.000 1.223 99 A HN 0.469 nan 8.150 nan 0.000 0.425 100 V N 4.955 124.744 119.914 -0.209 0.000 2.313 100 V HA 0.160 4.281 4.120 0.001 0.000 0.252 100 V C 0.034 176.060 176.094 -0.113 0.000 1.112 100 V CA -0.122 62.082 62.300 -0.161 0.000 0.984 100 V CB -0.008 31.749 31.823 -0.108 0.000 1.157 100 V HN 0.808 nan 8.190 nan 0.000 0.493 101 M N 4.069 123.595 119.600 -0.124 0.000 2.188 101 M HA 0.432 4.913 4.480 0.001 0.000 0.354 101 M C 0.137 176.419 176.300 -0.030 0.000 1.342 101 M CA 0.302 55.569 55.300 -0.054 0.000 1.117 101 M CB 0.130 32.707 32.600 -0.039 0.000 1.670 101 M HN 0.540 nan 8.290 nan 0.000 0.466 102 E N 1.405 121.596 120.200 -0.014 0.000 2.212 102 E HA 0.394 4.745 4.350 0.001 0.000 0.268 102 E C -0.622 175.971 176.600 -0.011 0.000 0.902 102 E CA -0.923 55.469 56.400 -0.014 0.000 0.779 102 E CB 2.564 32.256 29.700 -0.013 0.000 1.172 102 E HN 0.456 nan 8.360 nan 0.000 0.409 103 R N 0.920 121.411 120.500 -0.015 0.000 2.480 103 R HA 0.090 4.431 4.340 0.001 0.000 0.303 103 R C 0.705 176.994 176.300 -0.019 0.000 0.985 103 R CA 1.541 57.629 56.100 -0.021 0.000 1.051 103 R CB -0.239 30.047 30.300 -0.023 0.000 0.935 103 R HN 0.873 nan 8.270 nan 0.000 0.410 104 G N 2.068 110.854 108.800 -0.022 0.000 2.194 104 G HA2 -0.274 3.687 3.960 0.001 0.000 0.236 104 G HA3 -0.274 3.687 3.960 0.001 0.000 0.236 104 G C 0.037 174.927 174.900 -0.017 0.000 0.987 104 G CA -0.074 45.014 45.100 -0.019 0.000 0.635 104 G HN 0.902 nan 8.290 nan 0.000 0.520 105 A N 0.169 122.981 122.820 -0.013 0.000 2.371 105 A HA 0.709 5.030 4.320 0.001 0.000 0.257 105 A C 0.661 178.230 177.584 -0.025 0.000 1.089 105 A CA 1.159 53.192 52.037 -0.006 0.000 0.794 105 A CB 0.685 19.691 19.000 0.010 0.000 1.029 105 A HN 1.410 nan 8.150 nan 0.000 0.488 106 T N 0.875 115.409 114.554 -0.035 0.000 2.767 106 T HA 0.487 4.838 4.350 0.001 0.000 0.288 106 T C -0.159 174.473 174.700 -0.114 0.000 0.963 106 T CA -0.099 61.935 62.100 -0.110 0.000 1.019 106 T CB -0.763 68.027 68.868 -0.131 0.000 0.923 106 T HN 1.350 nan 8.240 nan 0.000 0.468 107 C N 4.402 123.597 119.300 -0.174 0.000 2.779 107 C HA 0.816 5.277 4.460 0.001 0.000 0.314 107 C C -1.272 173.529 174.990 -0.315 0.000 1.231 107 C CA -1.312 57.657 59.018 -0.081 0.000 1.652 107 C CB 0.144 27.962 27.740 0.130 0.000 2.198 107 C HN 0.851 nan 8.230 nan 0.000 0.483 108 Y N 1.357 121.622 120.300 -0.059 0.000 2.328 108 Y HA 0.551 5.102 4.550 0.001 0.000 0.337 108 Y C 0.560 176.255 175.900 -0.340 0.000 0.966 108 Y CA -0.677 57.326 58.100 -0.161 0.000 1.136 108 Y CB 1.743 40.121 38.460 -0.137 0.000 1.170 108 Y HN 0.811 nan 8.280 nan 0.000 0.470 109 V N 0.799 120.539 119.914 -0.290 0.000 2.472 109 V HA 0.819 4.940 4.120 0.001 0.000 0.290 109 V C -0.338 175.578 176.094 -0.296 0.000 1.037 109 V CA -0.194 61.805 62.300 -0.501 0.000 0.908 109 V CB 1.489 32.987 31.823 -0.542 0.000 0.985 109 V HN 0.780 nan 8.190 nan 0.000 0.454 110 T N 2.309 116.684 114.554 -0.298 0.000 2.906 110 T HA 0.497 4.847 4.350 0.001 0.000 0.295 110 T C 0.438 175.088 174.700 -0.083 0.000 1.061 110 T CA 0.207 62.191 62.100 -0.194 0.000 1.000 110 T CB 2.166 70.827 68.868 -0.346 0.000 1.103 110 T HN 0.862 nan 8.240 nan 0.000 0.486 111 T N 1.932 116.473 114.554 -0.021 0.000 3.054 111 T HA 0.200 4.551 4.350 0.001 0.000 0.255 111 T C 0.036 174.891 174.700 0.258 0.000 1.035 111 T CA -0.166 61.944 62.100 0.017 0.000 0.941 111 T CB -0.085 68.760 68.868 -0.039 0.000 1.026 111 T HN 0.541 nan 8.240 nan 0.000 0.533 112 D N 2.857 123.413 120.400 0.261 0.000 2.358 112 D HA 0.097 4.737 4.640 0.001 0.000 0.258 112 D C -1.415 175.073 176.300 0.313 0.000 1.223 112 D CA -2.164 52.004 54.000 0.280 0.000 0.886 112 D CB 1.718 42.678 40.800 0.266 0.000 1.120 112 D HN 0.082 nan 8.370 nan 0.000 0.482 113 P HA -0.094 nan 4.420 nan 0.000 0.225 113 P C 0.938 178.077 177.300 -0.269 0.000 1.148 113 P CA 0.483 63.389 63.100 -0.323 0.000 0.779 113 P CB 0.135 31.754 31.700 -0.135 0.000 0.780 114 A N -0.857 121.923 122.820 -0.068 0.000 2.131 114 A HA -0.127 4.193 4.320 0.001 0.000 0.220 114 A C 1.424 178.827 177.584 -0.301 0.000 1.158 114 A CA 1.134 53.074 52.037 -0.163 0.000 0.665 114 A CB -1.526 17.381 19.000 -0.153 0.000 0.795 114 A HN 0.152 nan 8.150 nan 0.000 0.460 115 F N -1.258 118.596 119.950 -0.161 0.000 2.664 115 F HA 0.389 4.917 4.527 0.001 0.000 0.303 115 F C 2.127 177.823 175.800 -0.174 0.000 1.092 115 F CA -0.057 57.887 58.000 -0.093 0.000 1.305 115 F CB -0.145 38.877 39.000 0.036 0.000 1.054 115 F HN 0.209 nan 8.300 nan 0.000 0.565 116 A N -0.051 122.575 122.820 -0.322 0.000 1.933 116 A HA -0.148 4.172 4.320 0.001 0.000 0.218 116 A C 1.929 179.416 177.584 -0.162 0.000 1.175 116 A CA 2.079 53.853 52.037 -0.437 0.000 0.628 116 A CB -0.360 18.223 19.000 -0.695 0.000 0.814 116 A HN 0.202 nan 8.150 nan 0.000 0.444 117 D N -0.777 119.536 120.400 -0.146 0.000 2.277 117 D HA 0.051 4.692 4.640 0.001 0.000 0.209 117 D C 0.497 176.755 176.300 -0.070 0.000 0.970 117 D CA 0.757 54.698 54.000 -0.099 0.000 0.874 117 D CB 0.092 40.836 40.800 -0.094 0.000 0.982 117 D HN 0.315 nan 8.370 nan 0.000 0.504 118 K N 1.306 121.671 120.400 -0.058 0.000 3.205 118 K HA 0.345 4.665 4.320 0.001 0.000 0.202 118 K C 0.414 177.054 176.600 0.068 0.000 1.160 118 K CA -0.300 55.982 56.287 -0.009 0.000 0.995 118 K CB 1.571 34.050 32.500 -0.035 0.000 1.041 118 K HN -0.090 nan 8.250 nan 0.000 0.507 119 G N 1.099 109.922 108.800 0.039 0.000 2.569 119 G HA2 0.253 4.213 3.960 0.001 0.000 0.249 119 G HA3 0.253 4.213 3.960 0.001 0.000 0.249 119 G C 0.266 175.375 174.900 0.348 0.000 1.216 119 G CA 0.149 45.342 45.100 0.156 0.000 0.845 119 G HN 0.277 nan 8.290 nan 0.000 0.568 120 T N -2.504 112.331 114.554 0.469 0.000 2.804 120 T HA 0.432 4.783 4.350 0.001 0.000 0.290 120 T C 1.254 176.207 174.700 0.422 0.000 1.099 120 T CA -0.353 61.991 62.100 0.406 0.000 1.011 120 T CB 1.733 70.756 68.868 0.259 0.000 1.291 120 T HN 0.548 nan 8.240 nan 0.000 0.523 121 K N 0.236 120.773 120.400 0.228 0.000 2.152 121 K HA -0.112 4.209 4.320 0.001 0.000 0.206 121 K C 1.078 177.843 176.600 0.275 0.000 1.048 121 K CA 1.740 58.132 56.287 0.174 0.000 0.933 121 K CB -0.332 32.206 32.500 0.062 0.000 0.721 121 K HN 0.450 nan 8.250 nan 0.000 0.447 122 D N 0.810 121.369 120.400 0.266 0.000 2.137 122 D HA -0.023 4.618 4.640 0.001 0.000 0.202 122 D C 0.184 176.686 176.300 0.337 0.000 0.970 122 D CA 1.064 55.225 54.000 0.269 0.000 0.837 122 D CB 0.281 41.211 40.800 0.216 0.000 0.981 122 D HN 0.207 nan 8.370 nan 0.000 0.475 123 K N -0.155 120.458 120.400 0.354 0.000 2.588 123 K HA 0.323 4.644 4.320 0.001 0.000 0.250 123 K C -1.652 175.172 176.600 0.374 0.000 0.972 123 K CA -0.554 55.893 56.287 0.266 0.000 0.821 123 K CB 1.222 33.800 32.500 0.131 0.000 1.249 123 K HN -0.091 nan 8.250 nan 0.000 0.442 124 F N 1.094 121.136 119.950 0.153 0.000 2.692 124 F HA 0.536 5.064 4.527 0.001 0.000 0.320 124 F C -1.798 174.077 175.800 0.125 0.000 1.123 124 F CA -1.311 56.776 58.000 0.145 0.000 0.961 124 F CB 0.665 39.767 39.000 0.171 0.000 1.383 124 F HN 0.386 nan 8.300 nan 0.000 0.483 125 Y N 2.128 122.531 120.300 0.172 0.000 2.361 125 Y HA 0.763 5.314 4.550 0.001 0.000 0.332 125 Y C -1.139 174.841 175.900 0.134 0.000 1.101 125 Y CA -1.304 56.838 58.100 0.070 0.000 1.137 125 Y CB 1.133 39.654 38.460 0.102 0.000 1.207 125 Y HN 0.611 nan 8.280 nan 0.000 0.463 126 I N 5.548 125.807 120.570 -0.518 0.000 2.465 126 I HA 0.192 4.363 4.170 0.001 0.000 0.291 126 I C -0.238 175.381 176.117 -0.831 0.000 1.014 126 I CA -0.759 60.277 61.300 -0.440 0.000 1.093 126 I CB 1.974 39.890 38.000 -0.140 0.000 1.267 126 I HN 0.717 nan 8.210 nan 0.000 0.431 127 D N 4.057 124.128 120.400 -0.549 0.000 2.363 127 D HA -0.176 4.465 4.640 0.001 0.000 0.226 127 D C 0.208 176.477 176.300 -0.052 0.000 1.020 127 D CA 0.296 54.093 54.000 -0.338 0.000 0.892 127 D CB -0.114 40.702 40.800 0.026 0.000 0.900 127 D HN 0.333 nan 8.370 nan 0.000 0.531 128 Y N 2.170 122.364 120.300 -0.176 0.000 2.556 128 Y HA 0.154 4.704 4.550 0.001 0.000 0.352 128 Y C 1.164 177.017 175.900 -0.078 0.000 1.006 128 Y CA -0.581 57.463 58.100 -0.094 0.000 1.277 128 Y CB 0.714 39.128 38.460 -0.077 0.000 1.136 128 Y HN -0.197 nan 8.280 nan 0.000 0.523 129 Q N 3.347 122.960 119.800 -0.312 0.000 2.226 129 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 129 Q C 0.521 176.315 176.000 -0.343 0.000 0.975 129 Q CA 1.726 57.378 55.803 -0.251 0.000 0.866 129 Q CB -0.230 28.423 28.738 -0.141 0.000 0.915 129 Q HN 0.907 nan 8.270 nan 0.000 0.440 130 N N -0.426 117.877 118.700 -0.661 0.000 2.376 130 N HA 0.078 4.819 4.740 0.001 0.000 0.249 130 N C 1.133 176.439 175.510 -0.339 0.000 1.140 130 N CA -0.098 52.676 53.050 -0.459 0.000 0.870 130 N CB 0.142 38.412 38.487 -0.362 0.000 1.124 130 N HN -0.053 nan 8.380 nan 0.000 0.505 131 L N 0.145 121.238 121.223 -0.216 0.000 2.012 131 L HA -0.085 4.255 4.340 0.001 0.000 0.210 131 L C 1.990 178.911 176.870 0.084 0.000 1.073 131 L CA 1.742 56.651 54.840 0.116 0.000 0.748 131 L CB -0.610 41.528 42.059 0.132 0.000 0.891 131 L HN 0.267 nan 8.230 nan 0.000 0.431 132 S N -0.562 115.164 115.700 0.043 0.000 2.383 132 S HA -0.183 4.288 4.470 0.001 0.000 0.229 132 S C 1.786 176.450 174.600 0.107 0.000 1.030 132 S CA 1.363 59.633 58.200 0.117 0.000 1.002 132 S CB -0.307 62.950 63.200 0.095 0.000 0.829 132 S HN 0.448 nan 8.310 nan 0.000 0.467 133 K N 0.300 120.715 120.400 0.025 0.000 2.525 133 K HA 0.158 4.479 4.320 0.001 0.000 0.192 133 K C 1.089 177.717 176.600 0.047 0.000 1.029 133 K CA 0.287 56.580 56.287 0.008 0.000 1.029 133 K CB 0.211 32.693 32.500 -0.031 0.000 0.814 133 K HN 0.152 nan 8.250 nan 0.000 0.503 134 V N 0.487 120.455 119.914 0.089 0.000 3.612 134 V HA 0.023 4.144 4.120 0.001 0.000 0.268 134 V C -0.041 176.109 176.094 0.092 0.000 1.365 134 V CA -0.008 62.356 62.300 0.107 0.000 1.044 134 V CB 1.496 33.435 31.823 0.193 0.000 0.820 134 V HN 0.030 nan 8.190 nan 0.000 0.444 135 V N -1.033 118.941 119.914 0.099 0.000 2.715 135 V HA 0.689 4.810 4.120 0.001 0.000 0.310 135 V C -0.508 175.630 176.094 0.073 0.000 1.054 135 V CA -0.880 61.459 62.300 0.065 0.000 0.928 135 V CB 1.886 33.734 31.823 0.041 0.000 1.007 135 V HN 0.219 nan 8.190 nan 0.000 0.437 136 R N 2.375 122.890 120.500 0.025 0.000 2.828 136 R HA 0.592 4.933 4.340 0.001 0.000 0.264 136 R C -2.799 173.458 176.300 -0.071 0.000 1.022 136 R CA -2.189 53.924 56.100 0.023 0.000 1.021 136 R CB 1.864 32.181 30.300 0.030 0.000 1.163 136 R HN 0.495 nan 8.270 nan 0.000 0.494 137 P HA -0.052 nan 4.420 nan 0.000 0.262 137 P C 0.471 177.724 177.300 -0.078 0.000 1.182 137 P CA 1.222 64.261 63.100 -0.101 0.000 0.761 137 P CB 0.483 32.141 31.700 -0.071 0.000 0.795 138 G N 2.440 111.186 108.800 -0.089 0.000 2.284 138 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 138 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 138 G C 0.291 175.059 174.900 -0.219 0.000 1.009 138 G CA -0.406 44.620 45.100 -0.122 0.000 0.625 138 G HN 0.572 nan 8.290 nan 0.000 0.501 139 N N 0.085 118.689 118.700 -0.161 0.000 2.444 139 N HA 0.466 5.207 4.740 0.001 0.000 0.255 139 N C -0.710 174.745 175.510 -0.092 0.000 1.255 139 N CA -0.106 52.841 53.050 -0.171 0.000 0.933 139 N CB 0.337 38.789 38.487 -0.060 0.000 1.143 139 N HN 0.162 nan 8.380 nan 0.000 0.453 140 Y N 0.890 121.153 120.300 -0.061 0.000 2.361 140 Y HA 0.443 4.994 4.550 0.001 0.000 0.332 140 Y C 0.259 176.074 175.900 -0.142 0.000 1.101 140 Y CA -0.782 57.205 58.100 -0.189 0.000 1.137 140 Y CB 0.708 38.924 38.460 -0.407 0.000 1.207 140 Y HN 0.240 nan 8.280 nan 0.000 0.463 141 I N 3.731 124.300 120.570 -0.003 0.000 2.378 141 I HA 0.268 4.439 4.170 0.001 0.000 0.291 141 I C -1.180 174.889 176.117 -0.079 0.000 0.992 141 I CA -0.885 60.437 61.300 0.036 0.000 1.154 141 I CB 0.919 38.951 38.000 0.054 0.000 1.315 141 I HN 0.411 nan 8.210 nan 0.000 0.448 142 Y N 6.441 126.784 120.300 0.071 0.000 2.326 142 Y HA 0.510 5.061 4.550 0.001 0.000 0.337 142 Y C 0.085 176.027 175.900 0.069 0.000 1.023 142 Y CA -0.711 57.419 58.100 0.050 0.000 1.143 142 Y CB 0.946 39.434 38.460 0.046 0.000 1.183 142 Y HN 0.230 nan 8.280 nan 0.000 0.485 143 I N 2.675 123.352 120.570 0.178 0.000 2.509 143 I HA 0.222 4.393 4.170 0.001 0.000 0.293 143 I C -0.339 175.865 176.117 0.144 0.000 1.020 143 I CA -1.022 60.380 61.300 0.170 0.000 1.088 143 I CB 1.632 39.735 38.000 0.171 0.000 1.267 143 I HN 0.653 nan 8.210 nan 0.000 0.430 144 D N 4.509 125.004 120.400 0.158 0.000 2.990 144 D HA -0.186 4.455 4.640 0.001 0.000 0.245 144 D C -0.149 176.216 176.300 0.108 0.000 1.120 144 D CA 0.684 54.774 54.000 0.150 0.000 0.838 144 D CB -0.734 40.183 40.800 0.195 0.000 1.000 144 D HN 0.735 nan 8.370 nan 0.000 0.420 145 D N 0.206 120.677 120.400 0.118 0.000 2.737 145 D HA -0.159 4.482 4.640 0.001 0.000 0.233 145 D C 1.315 177.661 176.300 0.077 0.000 1.155 145 D CA 2.436 56.491 54.000 0.091 0.000 0.667 145 D CB -1.437 39.406 40.800 0.071 0.000 1.060 145 D HN 1.119 nan 8.370 nan 0.000 0.427 146 G N -0.890 107.983 108.800 0.122 0.000 2.168 146 G HA2 -0.398 3.563 3.960 0.001 0.000 0.257 146 G HA3 -0.398 3.563 3.960 0.001 0.000 0.257 146 G C 1.279 176.219 174.900 0.067 0.000 0.997 146 G CA 0.517 45.725 45.100 0.180 0.000 0.708 146 G HN 0.559 nan 8.290 nan 0.000 0.520 147 I N -1.072 119.474 120.570 -0.040 0.000 2.315 147 I HA 0.039 4.210 4.170 0.001 0.000 0.248 147 I C 1.358 177.330 176.117 -0.241 0.000 1.117 147 I CA 0.859 62.037 61.300 -0.204 0.000 1.404 147 I CB -0.067 37.672 38.000 -0.434 0.000 1.071 147 I HN 0.292 nan 8.210 nan 0.000 0.419 148 L N 0.991 122.120 121.223 -0.157 0.000 2.322 148 L HA 0.551 4.892 4.340 0.001 0.000 0.281 148 L C -0.737 176.079 176.870 -0.091 0.000 1.014 148 L CA -0.239 54.543 54.840 -0.097 0.000 0.815 148 L CB 1.301 43.373 42.059 0.023 0.000 1.247 148 L HN -0.082 nan 8.230 nan 0.000 0.421 149 I N 5.979 126.439 120.570 -0.184 0.000 2.418 149 I HA 0.373 4.544 4.170 0.001 0.000 0.287 149 I C -0.821 175.131 176.117 -0.274 0.000 1.008 149 I CA -0.535 60.555 61.300 -0.351 0.000 1.104 149 I CB 1.636 39.264 38.000 -0.619 0.000 1.264 149 I HN 0.490 nan 8.210 nan 0.000 0.438 150 L N 5.959 127.066 121.223 -0.193 0.000 2.322 150 L HA 0.499 4.840 4.340 0.001 0.000 0.279 150 L C -0.163 176.669 176.870 -0.063 0.000 1.036 150 L CA -0.569 54.211 54.840 -0.099 0.000 0.807 150 L CB 1.326 43.379 42.059 -0.009 0.000 1.226 150 L HN 0.565 nan 8.230 nan 0.000 0.433 151 Q N 1.806 121.600 119.800 -0.009 0.000 2.325 151 Q HA 0.376 4.717 4.340 0.001 0.000 0.262 151 Q C -1.119 174.886 176.000 0.008 0.000 0.968 151 Q CA -0.735 55.139 55.803 0.118 0.000 0.877 151 Q CB 1.975 30.810 28.738 0.162 0.000 1.253 151 Q HN 0.483 nan 8.270 nan 0.000 0.448 152 V N 4.982 124.888 119.914 -0.012 0.000 2.529 152 V HA -0.065 4.056 4.120 0.001 0.000 0.292 152 V C 0.833 176.866 176.094 -0.101 0.000 1.028 152 V CA 0.258 62.504 62.300 -0.090 0.000 1.074 152 V CB 1.090 32.843 31.823 -0.117 0.000 0.958 152 V HN 0.882 nan 8.190 nan 0.000 0.481 153 Q N 2.805 122.529 119.800 -0.126 0.000 2.304 153 Q HA 0.180 4.521 4.340 0.001 0.000 0.204 153 Q C 0.751 176.683 176.000 -0.114 0.000 0.936 153 Q CA 0.949 56.689 55.803 -0.106 0.000 0.878 153 Q CB 0.784 29.458 28.738 -0.106 0.000 0.983 153 Q HN 0.968 nan 8.270 nan 0.000 0.516 154 S N -0.825 114.779 115.700 -0.160 0.000 2.627 154 S HA 0.313 4.784 4.470 0.001 0.000 0.268 154 S C -1.136 173.330 174.600 -0.223 0.000 1.130 154 S CA -0.987 57.123 58.200 -0.151 0.000 0.819 154 S CB 0.831 64.009 63.200 -0.036 0.000 1.100 154 S HN 0.188 nan 8.310 nan 0.000 0.465 155 H N 1.470 120.539 119.070 -0.002 0.000 2.705 155 H HA 0.360 4.916 4.556 0.001 0.000 0.291 155 H C 0.714 176.052 175.328 0.018 0.000 1.085 155 H CA -0.355 55.694 56.048 0.002 0.000 1.357 155 H CB 1.068 30.826 29.762 -0.006 0.000 1.419 155 H HN 0.657 nan 8.280 nan 0.000 0.462 156 E N 2.295 122.567 120.200 0.121 0.000 2.072 156 E HA -0.099 4.251 4.350 0.001 0.000 0.191 156 E C 0.186 176.827 176.600 0.067 0.000 0.985 156 E CA 1.345 57.806 56.400 0.101 0.000 0.801 156 E CB 0.446 30.217 29.700 0.118 0.000 0.750 156 E HN 0.816 nan 8.360 nan 0.000 0.452 157 D N -2.767 117.671 120.400 0.064 0.000 2.946 157 D HA 0.004 4.645 4.640 0.001 0.000 0.337 157 D C 0.578 176.899 176.300 0.035 0.000 1.332 157 D CA -0.526 53.495 54.000 0.036 0.000 0.935 157 D CB 0.180 40.987 40.800 0.011 0.000 1.440 157 D HN -0.184 nan 8.370 nan 0.000 0.540 158 E N -1.012 119.191 120.200 0.005 0.000 2.219 158 E HA -0.247 4.104 4.350 0.001 0.000 0.198 158 E C 1.283 177.884 176.600 0.001 0.000 0.998 158 E CA 1.747 58.140 56.400 -0.010 0.000 0.818 158 E CB 0.079 29.768 29.700 -0.018 0.000 0.741 158 E HN 0.447 nan 8.360 nan 0.000 0.477 159 Q N -1.098 118.705 119.800 0.005 0.000 2.280 159 Q HA 0.136 4.477 4.340 0.001 0.000 0.228 159 Q C -0.504 175.483 176.000 -0.021 0.000 0.857 159 Q CA 0.272 56.071 55.803 -0.005 0.000 0.939 159 Q CB 1.666 30.404 28.738 0.000 0.000 1.114 159 Q HN 0.038 nan 8.270 nan 0.000 0.514 160 T N 0.796 115.345 114.554 -0.007 0.000 2.863 160 T HA 0.600 4.951 4.350 0.001 0.000 0.285 160 T C -0.711 174.001 174.700 0.020 0.000 1.009 160 T CA -0.508 61.577 62.100 -0.026 0.000 0.989 160 T CB 1.562 70.401 68.868 -0.048 0.000 1.004 160 T HN 0.001 nan 8.240 nan 0.000 0.455 161 L N 2.103 123.314 121.223 -0.021 0.000 2.356 161 L HA 0.496 4.837 4.340 0.001 0.000 0.277 161 L C 0.276 177.093 176.870 -0.088 0.000 0.996 161 L CA -0.865 53.933 54.840 -0.069 0.000 0.822 161 L CB 2.004 43.989 42.059 -0.125 0.000 1.256 161 L HN 0.660 nan 8.230 nan 0.000 0.413 162 E N 2.598 122.723 120.200 -0.125 0.000 2.259 162 E HA 0.363 4.714 4.350 0.001 0.000 0.281 162 E C -1.337 175.082 176.600 -0.301 0.000 1.037 162 E CA -0.408 55.775 56.400 -0.362 0.000 0.854 162 E CB 0.966 30.513 29.700 -0.255 0.000 1.051 162 E HN 0.612 nan 8.360 nan 0.000 0.409 163 C N 2.853 121.950 119.300 -0.339 0.000 2.971 163 C HA 0.572 5.033 4.460 0.001 0.000 0.310 163 C C -0.280 174.608 174.990 -0.170 0.000 1.285 163 C CA -0.741 58.158 59.018 -0.197 0.000 1.593 163 C CB 1.845 29.502 27.740 -0.137 0.000 2.076 163 C HN 0.733 nan 8.230 nan 0.000 0.472 164 T N 0.961 115.455 114.554 -0.100 0.000 2.895 164 T HA 0.531 4.882 4.350 0.001 0.000 0.283 164 T C -0.451 174.216 174.700 -0.054 0.000 1.014 164 T CA -0.412 61.644 62.100 -0.073 0.000 1.037 164 T CB 1.321 70.156 68.868 -0.054 0.000 1.006 164 T HN 0.444 nan 8.240 nan 0.000 0.468 165 V N 3.281 123.171 119.914 -0.041 0.000 2.385 165 V HA 0.217 4.338 4.120 0.001 0.000 0.269 165 V C 1.741 177.800 176.094 -0.058 0.000 1.043 165 V CA -0.197 62.081 62.300 -0.035 0.000 0.906 165 V CB 0.672 32.490 31.823 -0.009 0.000 0.995 165 V HN 1.207 nan 8.190 nan 0.000 0.467 166 T N 1.510 116.005 114.554 -0.098 0.000 3.054 166 T HA 0.064 4.415 4.350 0.001 0.000 0.259 166 T C 0.532 175.174 174.700 -0.096 0.000 1.092 166 T CA 0.597 62.625 62.100 -0.121 0.000 1.121 166 T CB -0.235 68.499 68.868 -0.223 0.000 0.912 166 T HN 0.790 nan 8.240 nan 0.000 0.489 167 N N -0.487 118.163 118.700 -0.082 0.000 2.416 167 N HA 0.482 5.223 4.740 0.001 0.000 0.276 167 N C -1.609 173.888 175.510 -0.022 0.000 1.261 167 N CA -0.910 52.106 53.050 -0.057 0.000 0.790 167 N CB 1.798 40.240 38.487 -0.075 0.000 1.554 167 N HN -0.083 nan 8.380 nan 0.000 0.481 168 S N 0.249 115.945 115.700 -0.006 0.000 2.545 168 S HA 0.313 4.784 4.470 0.001 0.000 0.275 168 S C -0.988 173.663 174.600 0.085 0.000 1.299 168 S CA -0.100 58.109 58.200 0.016 0.000 1.048 168 S CB -0.138 63.060 63.200 -0.003 0.000 0.938 168 S HN 0.696 nan 8.310 nan 0.000 0.496 169 H N 0.442 119.469 119.070 -0.072 0.000 3.140 169 H HA 0.306 4.863 4.556 0.001 0.000 0.336 169 H C -1.213 174.049 175.328 -0.110 0.000 1.142 169 H CA -0.306 55.693 56.048 -0.081 0.000 1.308 169 H CB 0.869 30.590 29.762 -0.068 0.000 1.970 169 H HN 0.505 nan 8.280 nan 0.000 0.521 170 T N 6.016 120.211 114.554 -0.598 0.000 2.744 170 T HA 0.473 4.824 4.350 0.001 0.000 0.291 170 T C 0.243 174.524 174.700 -0.698 0.000 0.957 170 T CA -0.547 61.241 62.100 -0.520 0.000 1.002 170 T CB -0.242 68.420 68.868 -0.343 0.000 0.919 170 T HN 0.466 nan 8.240 nan 0.000 0.468 171 I N 0.111 120.362 120.570 -0.532 0.000 2.474 171 I HA 0.720 4.891 4.170 0.001 0.000 0.294 171 I C 0.111 175.968 176.117 -0.434 0.000 1.005 171 I CA -0.743 60.301 61.300 -0.425 0.000 1.113 171 I CB 1.874 39.654 38.000 -0.366 0.000 1.289 171 I HN 0.335 nan 8.210 nan 0.000 0.436 172 S N 2.906 118.498 115.700 -0.181 0.000 2.707 172 S HA 0.236 4.707 4.470 0.001 0.000 0.276 172 S C -0.479 174.237 174.600 0.193 0.000 1.179 172 S CA -0.494 57.678 58.200 -0.046 0.000 0.992 172 S CB 0.690 63.885 63.200 -0.007 0.000 1.030 172 S HN 0.685 nan 8.310 nan 0.000 0.554 173 D N 1.626 122.199 120.400 0.290 0.000 2.571 173 D HA 0.039 4.680 4.640 0.001 0.000 0.231 173 D C 0.155 176.636 176.300 0.303 0.000 1.133 173 D CA 0.954 55.160 54.000 0.344 0.000 0.862 173 D CB -0.005 40.913 40.800 0.195 0.000 1.179 173 D HN 0.420 nan 8.370 nan 0.000 0.474 174 R N 0.262 120.920 120.500 0.263 0.000 3.267 174 R HA -0.225 4.116 4.340 0.001 0.000 0.254 174 R C -0.435 176.022 176.300 0.262 0.000 0.993 174 R CA 0.109 56.339 56.100 0.216 0.000 0.670 174 R CB -1.160 29.228 30.300 0.146 0.000 1.125 174 R HN 0.243 nan 8.270 nan 0.000 0.434 175 R N 0.696 121.357 120.500 0.268 0.000 2.643 175 R HA 0.199 4.540 4.340 0.001 0.000 0.270 175 R C 1.108 177.529 176.300 0.201 0.000 1.061 175 R CA 0.588 56.828 56.100 0.235 0.000 1.107 175 R CB 0.468 30.895 30.300 0.212 0.000 0.999 175 R HN 0.408 nan 8.270 nan 0.000 0.460 176 G N 0.809 109.725 108.800 0.193 0.000 2.442 176 G HA2 0.373 4.334 3.960 0.001 0.000 0.249 176 G HA3 0.373 4.334 3.960 0.001 0.000 0.249 176 G C -0.769 174.229 174.900 0.164 0.000 1.263 176 G CA -0.314 44.891 45.100 0.174 0.000 0.846 176 G HN 0.469 nan 8.290 nan 0.000 0.555 177 V N 1.558 121.550 119.914 0.130 0.000 2.715 177 V HA 0.723 4.844 4.120 0.001 0.000 0.310 177 V C -0.783 175.355 176.094 0.073 0.000 1.054 177 V CA -1.294 61.079 62.300 0.122 0.000 0.928 177 V CB 2.031 33.927 31.823 0.122 0.000 1.007 177 V HN 0.727 nan 8.190 nan 0.000 0.437 178 N N 5.281 124.047 118.700 0.110 0.000 2.295 178 N HA 0.492 5.233 4.740 0.001 0.000 0.293 178 N C -1.818 173.742 175.510 0.084 0.000 1.040 178 N CA -0.490 52.587 53.050 0.046 0.000 0.840 178 N CB 2.100 40.605 38.487 0.030 0.000 1.468 178 N HN 0.497 nan 8.380 nan 0.000 0.478 179 L N 3.285 124.501 121.223 -0.013 0.000 2.445 179 L HA 0.430 4.771 4.340 0.001 0.000 0.252 179 L C -2.322 174.525 176.870 -0.037 0.000 1.105 179 L CA -1.921 52.936 54.840 0.028 0.000 0.943 179 L CB 0.085 42.135 42.059 -0.015 0.000 1.277 179 L HN 0.224 nan 8.230 nan 0.000 0.465 180 P HA 0.356 nan 4.420 nan 0.000 0.267 180 P C 1.038 178.308 177.300 -0.051 0.000 1.205 180 P CA 0.506 63.546 63.100 -0.100 0.000 0.765 180 P CB 1.084 32.669 31.700 -0.191 0.000 0.828 181 G N 1.545 110.305 108.800 -0.066 0.000 2.268 181 G HA2 -0.267 3.693 3.960 0.001 0.000 0.240 181 G HA3 -0.267 3.693 3.960 0.001 0.000 0.240 181 G C 0.237 175.112 174.900 -0.042 0.000 1.010 181 G CA -0.071 44.992 45.100 -0.061 0.000 0.618 181 G HN 0.655 nan 8.290 nan 0.000 0.516 182 C N 1.825 121.106 119.300 -0.031 0.000 2.527 182 C HA 0.511 4.972 4.460 0.001 0.000 0.396 182 C C 0.594 175.564 174.990 -0.033 0.000 1.289 182 C CA -0.797 58.210 59.018 -0.018 0.000 2.047 182 C CB 1.084 28.821 27.740 -0.005 0.000 2.568 182 C HN 0.482 nan 8.230 nan 0.000 0.573 183 D N 2.302 122.697 120.400 -0.009 0.000 2.393 183 D HA 0.189 4.830 4.640 0.001 0.000 0.232 183 D C -0.001 176.308 176.300 0.014 0.000 1.192 183 D CA 0.086 54.082 54.000 -0.007 0.000 0.882 183 D CB 0.892 41.695 40.800 0.006 0.000 1.038 183 D HN 0.518 nan 8.370 nan 0.000 0.499 184 V N 2.157 122.044 119.914 -0.046 0.000 2.180 184 V HA 0.195 4.316 4.120 0.001 0.000 0.265 184 V C 0.329 176.412 176.094 -0.018 0.000 1.214 184 V CA -1.024 61.235 62.300 -0.068 0.000 1.130 184 V CB 0.474 32.046 31.823 -0.418 0.000 1.266 184 V HN 0.406 nan 8.190 nan 0.000 0.473 185 D N 4.070 124.504 120.400 0.057 0.000 2.429 185 D HA 0.100 4.740 4.640 0.001 0.000 0.253 185 D C -0.108 176.236 176.300 0.074 0.000 1.294 185 D CA -0.076 53.951 54.000 0.046 0.000 1.063 185 D CB 0.829 41.655 40.800 0.043 0.000 1.096 185 D HN 0.517 nan 8.370 nan 0.000 0.516 186 L N 2.569 123.816 121.223 0.040 0.000 2.343 186 L HA 0.337 4.677 4.340 0.001 0.000 0.275 186 L C -1.740 175.150 176.870 0.033 0.000 1.056 186 L CA -2.095 52.777 54.840 0.053 0.000 0.804 186 L CB 1.198 43.266 42.059 0.016 0.000 1.203 186 L HN 0.168 nan 8.230 nan 0.000 0.440 187 P HA -0.017 nan 4.420 nan 0.000 0.266 187 P C 0.147 177.470 177.300 0.040 0.000 1.195 187 P CA -0.118 63.005 63.100 0.039 0.000 0.768 187 P CB 0.941 32.665 31.700 0.041 0.000 0.838 188 A N 3.316 126.160 122.820 0.039 0.000 1.940 188 A HA -0.070 4.251 4.320 0.001 0.000 0.219 188 A C 1.048 178.663 177.584 0.052 0.000 1.176 188 A CA 1.698 53.762 52.037 0.046 0.000 0.631 188 A CB -0.470 18.554 19.000 0.040 0.000 0.814 188 A HN 0.482 nan 8.150 nan 0.000 0.446 189 V N 0.943 120.885 119.914 0.047 0.000 2.488 189 V HA 0.522 4.643 4.120 0.001 0.000 0.293 189 V C 0.003 176.126 176.094 0.049 0.000 1.027 189 V CA -0.166 62.163 62.300 0.049 0.000 0.862 189 V CB 1.308 33.156 31.823 0.043 0.000 1.008 189 V HN 0.641 nan 8.190 nan 0.000 0.428 190 S N 5.774 121.508 115.700 0.056 0.000 2.655 190 S HA 0.678 5.148 4.470 0.001 0.000 0.265 190 S C 1.497 176.131 174.600 0.057 0.000 1.240 190 S CA 0.103 58.337 58.200 0.056 0.000 0.986 190 S CB 1.726 64.963 63.200 0.063 0.000 0.985 190 S HN 1.639 nan 8.310 nan 0.000 0.562 191 A N 1.175 124.027 122.820 0.053 0.000 1.933 191 A HA -0.065 4.256 4.320 0.001 0.000 0.218 191 A C 2.168 179.792 177.584 0.065 0.000 1.175 191 A CA 1.431 53.500 52.037 0.053 0.000 0.628 191 A CB -0.881 18.145 19.000 0.044 0.000 0.814 191 A HN 0.893 nan 8.150 nan 0.000 0.444 192 K N -0.325 120.117 120.400 0.071 0.000 2.032 192 K HA -0.174 4.146 4.320 0.001 0.000 0.209 192 K C 1.567 178.235 176.600 0.114 0.000 1.048 192 K CA 1.519 57.861 56.287 0.092 0.000 0.927 192 K CB -0.338 32.218 32.500 0.094 0.000 0.712 192 K HN 0.397 nan 8.250 nan 0.000 0.441 193 D N 0.581 121.038 120.400 0.094 0.000 2.104 193 D HA -0.141 4.500 4.640 0.001 0.000 0.194 193 D C 1.991 178.333 176.300 0.071 0.000 0.994 193 D CA 1.163 55.212 54.000 0.081 0.000 0.830 193 D CB -0.148 40.693 40.800 0.068 0.000 0.959 193 D HN 0.129 nan 8.370 nan 0.000 0.452 194 R N 0.182 120.724 120.500 0.069 0.000 2.105 194 R HA -0.089 4.252 4.340 0.001 0.000 0.239 194 R C 2.358 178.712 176.300 0.091 0.000 1.135 194 R CA 0.553 56.692 56.100 0.065 0.000 0.967 194 R CB -0.268 30.067 30.300 0.057 0.000 0.861 194 R HN 0.069 nan 8.270 nan 0.000 0.442 195 V N 1.142 121.129 119.914 0.122 0.000 2.307 195 V HA -0.231 3.890 4.120 0.001 0.000 0.245 195 V C 1.456 177.718 176.094 0.281 0.000 1.045 195 V CA 1.939 64.352 62.300 0.188 0.000 1.024 195 V CB -0.310 31.609 31.823 0.160 0.000 0.651 195 V HN 0.293 nan 8.190 nan 0.000 0.449 196 D N 0.069 120.617 120.400 0.247 0.000 2.117 196 D HA -0.130 4.511 4.640 0.001 0.000 0.197 196 D C 2.116 178.395 176.300 -0.035 0.000 0.987 196 D CA 1.239 55.327 54.000 0.147 0.000 0.829 196 D CB -0.303 40.548 40.800 0.084 0.000 0.961 196 D HN 0.340 nan 8.370 nan 0.000 0.460 197 L N 0.268 121.479 121.223 -0.019 0.000 2.046 197 L HA -0.197 4.144 4.340 0.001 0.000 0.208 197 L C 2.499 179.364 176.870 -0.010 0.000 1.077 197 L CA 0.916 55.727 54.840 -0.048 0.000 0.747 197 L CB -0.397 41.649 42.059 -0.022 0.000 0.896 197 L HN -0.011 nan 8.230 nan 0.000 0.432 198 Q N 0.154 119.987 119.800 0.055 0.000 2.124 198 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 198 Q C 2.024 178.072 176.000 0.080 0.000 0.977 198 Q CA 1.736 57.578 55.803 0.066 0.000 0.850 198 Q CB -0.491 28.306 28.738 0.098 0.000 0.901 198 Q HN 0.420 nan 8.270 nan 0.000 0.429 199 F N -0.078 119.854 119.950 -0.030 0.000 2.069 199 F HA -0.086 4.442 4.527 0.001 0.000 0.298 199 F C 1.917 177.651 175.800 -0.109 0.000 1.113 199 F CA 2.195 60.151 58.000 -0.074 0.000 1.214 199 F CB -0.835 38.020 39.000 -0.243 0.000 0.978 199 F HN 0.170 nan 8.300 nan 0.000 0.474 200 G N -0.038 108.675 108.800 -0.146 0.000 2.469 200 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 200 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 200 G C 1.728 176.497 174.900 -0.218 0.000 1.136 200 G CA 1.348 46.300 45.100 -0.246 0.000 0.759 200 G HN 0.385 nan 8.290 nan 0.000 0.562 201 V N 0.569 120.397 119.914 -0.143 0.000 2.270 201 V HA -0.150 3.971 4.120 0.001 0.000 0.245 201 V C 2.631 178.647 176.094 -0.130 0.000 1.043 201 V CA 2.195 64.430 62.300 -0.108 0.000 1.014 201 V CB -0.651 31.138 31.823 -0.057 0.000 0.645 201 V HN 0.453 nan 8.190 nan 0.000 0.447 202 E N -0.233 119.885 120.200 -0.138 0.000 2.147 202 E HA -0.272 4.079 4.350 0.001 0.000 0.199 202 E C 2.137 178.613 176.600 -0.205 0.000 1.005 202 E CA 1.314 57.630 56.400 -0.140 0.000 0.810 202 E CB -0.100 29.534 29.700 -0.109 0.000 0.736 202 E HN 0.507 nan 8.360 nan 0.000 0.460 203 Q N -1.006 118.591 119.800 -0.338 0.000 2.360 203 Q HA 0.076 4.417 4.340 0.001 0.000 0.202 203 Q C 0.949 176.815 176.000 -0.224 0.000 0.915 203 Q CA 0.726 56.316 55.803 -0.354 0.000 0.943 203 Q CB 1.126 29.486 28.738 -0.630 0.000 1.064 203 Q HN 0.397 nan 8.270 nan 0.000 0.511 204 G N 1.454 110.146 108.800 -0.179 0.000 2.198 204 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 204 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 204 G C 0.401 175.226 174.900 -0.124 0.000 1.042 204 G CA 0.367 45.390 45.100 -0.128 0.000 0.791 204 G HN 0.358 nan 8.290 nan 0.000 0.502 205 V N -2.893 116.932 119.914 -0.148 0.000 2.999 205 V HA 0.445 4.566 4.120 0.001 0.000 0.307 205 V C 1.122 177.150 176.094 -0.110 0.000 1.084 205 V CA 0.700 62.919 62.300 -0.135 0.000 1.155 205 V CB 1.108 32.833 31.823 -0.163 0.000 0.975 205 V HN 0.157 nan 8.190 nan 0.000 0.490 206 D N 2.713 123.051 120.400 -0.102 0.000 2.301 206 D HA 0.177 4.818 4.640 0.001 0.000 0.206 206 D C 0.648 176.911 176.300 -0.062 0.000 0.979 206 D CA 1.389 55.346 54.000 -0.072 0.000 0.874 206 D CB 0.439 41.205 40.800 -0.057 0.000 0.968 206 D HN 0.831 nan 8.370 nan 0.000 0.510 207 M N -0.617 118.923 119.600 -0.099 0.000 2.520 207 M HA 0.435 4.916 4.480 0.001 0.000 0.280 207 M C -1.892 174.324 176.300 -0.139 0.000 1.232 207 M CA -0.902 54.357 55.300 -0.069 0.000 0.892 207 M CB 2.774 35.380 32.600 0.009 0.000 1.728 207 M HN -0.413 nan 8.290 nan 0.000 0.475 208 I N 2.478 123.028 120.570 -0.034 0.000 2.404 208 I HA 0.424 4.595 4.170 0.001 0.000 0.293 208 I C -1.187 175.056 176.117 0.211 0.000 0.992 208 I CA -0.535 60.746 61.300 -0.031 0.000 1.149 208 I CB 1.391 39.378 38.000 -0.023 0.000 1.315 208 I HN 0.637 nan 8.210 nan 0.000 0.446 209 F N 4.528 124.453 119.950 -0.041 0.000 2.359 209 F HA 0.415 4.942 4.527 0.001 0.000 0.355 209 F C 0.981 176.764 175.800 -0.028 0.000 1.132 209 F CA -1.538 56.445 58.000 -0.028 0.000 1.246 209 F CB 0.093 39.083 39.000 -0.016 0.000 1.569 209 F HN 0.467 nan 8.300 nan 0.000 0.561 210 A N 2.059 124.968 122.820 0.149 0.000 2.484 210 A HA 0.332 4.653 4.320 0.001 0.000 0.268 210 A C 0.785 178.403 177.584 0.057 0.000 1.114 210 A CA 0.121 52.207 52.037 0.083 0.000 0.780 210 A CB -0.113 18.924 19.000 0.061 0.000 1.061 210 A HN 0.493 nan 8.150 nan 0.000 0.505 211 S N 1.344 117.086 115.700 0.071 0.000 2.592 211 S HA 0.468 4.939 4.470 0.001 0.000 0.271 211 S C -0.077 174.596 174.600 0.121 0.000 1.326 211 S CA -0.127 58.087 58.200 0.023 0.000 1.024 211 S CB -0.216 63.037 63.200 0.088 0.000 0.921 211 S HN 0.728 nan 8.310 nan 0.000 0.527 212 F N 0.683 120.647 119.950 0.025 0.000 2.866 212 F HA -0.161 4.367 4.527 0.001 0.000 0.254 212 F C 0.100 175.908 175.800 0.014 0.000 1.009 212 F CA -0.125 57.884 58.000 0.015 0.000 0.907 212 F CB -1.394 37.614 39.000 0.014 0.000 0.859 212 F HN 0.335 nan 8.300 nan 0.000 0.842 213 I N 1.836 122.472 120.570 0.110 0.000 2.471 213 I HA 0.098 4.269 4.170 0.001 0.000 0.286 213 I C 1.515 177.680 176.117 0.080 0.000 1.079 213 I CA 0.281 61.629 61.300 0.080 0.000 1.398 213 I CB 1.239 39.261 38.000 0.036 0.000 1.403 213 I HN 0.493 nan 8.210 nan 0.000 0.530 214 R N 3.915 124.462 120.500 0.077 0.000 2.316 214 R HA 0.225 4.565 4.340 0.001 0.000 0.201 214 R C 0.232 176.558 176.300 0.043 0.000 0.888 214 R CA -0.082 56.058 56.100 0.066 0.000 1.041 214 R CB 0.459 30.801 30.300 0.070 0.000 1.115 214 R HN 0.596 nan 8.270 nan 0.000 0.559 215 S N -1.439 114.283 115.700 0.037 0.000 2.565 215 S HA 0.619 5.090 4.470 0.001 0.000 0.269 215 S C 0.407 175.020 174.600 0.022 0.000 1.153 215 S CA -0.501 57.715 58.200 0.026 0.000 0.835 215 S CB 1.705 64.921 63.200 0.027 0.000 1.122 215 S HN 0.084 nan 8.310 nan 0.000 0.462 216 A N 0.873 123.702 122.820 0.015 0.000 1.930 216 A HA -0.004 4.317 4.320 0.001 0.000 0.217 216 A C 1.899 179.492 177.584 0.014 0.000 1.175 216 A CA 1.705 53.749 52.037 0.012 0.000 0.627 216 A CB -1.052 17.952 19.000 0.007 0.000 0.815 216 A HN 0.977 nan 8.150 nan 0.000 0.443 217 E N -0.402 119.807 120.200 0.016 0.000 2.118 217 E HA -0.290 4.060 4.350 0.001 0.000 0.195 217 E C 2.161 178.773 176.600 0.021 0.000 0.992 217 E CA 1.440 57.850 56.400 0.017 0.000 0.804 217 E CB -0.145 29.564 29.700 0.017 0.000 0.741 217 E HN 0.802 nan 8.360 nan 0.000 0.458 218 Q N 0.146 119.961 119.800 0.025 0.000 2.167 218 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 218 Q C 2.093 178.111 176.000 0.030 0.000 0.970 218 Q CA 1.244 57.066 55.803 0.031 0.000 0.855 218 Q CB 0.253 29.015 28.738 0.040 0.000 0.911 218 Q HN 0.216 nan 8.270 nan 0.000 0.438 219 V N 0.350 120.279 119.914 0.025 0.000 2.358 219 V HA -0.162 3.959 4.120 0.001 0.000 0.246 219 V C 2.322 178.428 176.094 0.019 0.000 1.047 219 V CA 1.821 64.134 62.300 0.022 0.000 1.035 219 V CB -1.050 30.784 31.823 0.017 0.000 0.658 219 V HN 0.598 nan 8.190 nan 0.000 0.452 220 G N -0.482 108.328 108.800 0.017 0.000 2.422 220 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 220 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 220 G C 1.225 176.135 174.900 0.016 0.000 1.140 220 G CA 0.853 45.962 45.100 0.015 0.000 0.775 220 G HN 0.484 nan 8.290 nan 0.000 0.545 221 D N 0.278 120.689 120.400 0.020 0.000 2.117 221 D HA -0.072 4.569 4.640 0.001 0.000 0.198 221 D C 2.774 179.087 176.300 0.022 0.000 0.982 221 D CA 0.568 54.581 54.000 0.022 0.000 0.828 221 D CB -0.260 40.556 40.800 0.026 0.000 0.967 221 D HN 0.199 nan 8.370 nan 0.000 0.464 222 V N 0.884 120.811 119.914 0.023 0.000 2.295 222 V HA -0.213 3.908 4.120 0.001 0.000 0.246 222 V C 2.569 178.672 176.094 0.014 0.000 1.049 222 V CA 1.546 63.858 62.300 0.021 0.000 1.024 222 V CB -0.414 31.423 31.823 0.024 0.000 0.648 222 V HN 0.100 nan 8.190 nan 0.000 0.447 223 R N 0.101 120.609 120.500 0.013 0.000 2.081 223 R HA -0.185 4.155 4.340 0.001 0.000 0.235 223 R C 2.460 178.765 176.300 0.009 0.000 1.131 223 R CA 1.710 57.816 56.100 0.009 0.000 0.960 223 R CB -0.228 30.078 30.300 0.010 0.000 0.856 223 R HN 0.389 nan 8.270 nan 0.000 0.436 224 K N -0.268 120.139 120.400 0.012 0.000 2.097 224 K HA -0.089 4.232 4.320 0.001 0.000 0.205 224 K C 1.881 178.489 176.600 0.013 0.000 1.050 224 K CA 1.250 57.544 56.287 0.012 0.000 0.938 224 K CB -0.076 32.432 32.500 0.014 0.000 0.718 224 K HN 0.259 nan 8.250 nan 0.000 0.442 225 A N 1.205 124.034 122.820 0.015 0.000 1.972 225 A HA -0.118 4.203 4.320 0.001 0.000 0.219 225 A C 2.050 179.641 177.584 0.012 0.000 1.169 225 A CA 1.097 53.145 52.037 0.017 0.000 0.635 225 A CB -0.451 18.562 19.000 0.021 0.000 0.810 225 A HN 0.265 nan 8.150 nan 0.000 0.446 226 L N -1.231 119.995 121.223 0.004 0.000 2.201 226 L HA 0.118 4.459 4.340 0.001 0.000 0.212 226 L C 1.570 178.438 176.870 -0.002 0.000 1.105 226 L CA 0.496 55.333 54.840 -0.005 0.000 0.775 226 L CB -1.043 41.009 42.059 -0.011 0.000 0.913 226 L HN 0.663 nan 8.230 nan 0.000 0.440 227 G N -0.392 108.410 108.800 0.003 0.000 2.796 227 G HA2 -0.236 3.724 3.960 0.001 0.000 0.226 227 G HA3 -0.236 3.724 3.960 0.001 0.000 0.226 227 G C -1.997 172.904 174.900 0.001 0.000 1.381 227 G CA -0.317 44.786 45.100 0.004 0.000 0.867 227 G HN 0.053 nan 8.290 nan 0.000 0.552 228 P HA -0.056 nan 4.420 nan 0.000 0.216 228 P C 1.839 179.138 177.300 -0.001 0.000 1.150 228 P CA 1.719 64.820 63.100 0.002 0.000 0.837 228 P CB 0.063 31.765 31.700 0.004 0.000 0.786 229 K N -1.085 119.313 120.400 -0.004 0.000 2.288 229 K HA 0.062 4.383 4.320 0.001 0.000 0.201 229 K C 1.696 178.286 176.600 -0.017 0.000 1.048 229 K CA 1.188 57.469 56.287 -0.010 0.000 0.956 229 K CB -0.748 31.744 32.500 -0.012 0.000 0.746 229 K HN 0.192 nan 8.250 nan 0.000 0.461 230 G N 1.575 110.366 108.800 -0.015 0.000 4.044 230 G HA2 0.029 3.990 3.960 0.001 0.000 0.297 230 G HA3 0.029 3.990 3.960 0.001 0.000 0.297 230 G C 1.053 175.945 174.900 -0.013 0.000 1.101 230 G CA -0.465 44.622 45.100 -0.021 0.000 0.884 230 G HN 0.257 nan 8.290 nan 0.000 0.538 231 R N -0.672 119.823 120.500 -0.007 0.000 2.148 231 R HA 0.080 4.421 4.340 0.001 0.000 0.223 231 R C 0.622 176.922 176.300 0.000 0.000 1.088 231 R CA 1.058 57.158 56.100 -0.001 0.000 0.985 231 R CB 0.014 30.316 30.300 0.003 0.000 0.880 231 R HN 0.014 nan 8.270 nan 0.000 0.451 232 D N 0.939 121.337 120.400 -0.003 0.000 2.339 232 D HA 0.151 4.792 4.640 0.001 0.000 0.217 232 D C 0.300 176.597 176.300 -0.005 0.000 1.050 232 D CA 0.242 54.242 54.000 0.000 0.000 0.856 232 D CB 0.255 41.056 40.800 0.001 0.000 0.922 232 D HN 0.256 nan 8.370 nan 0.000 0.518 233 I N 1.596 122.159 120.570 -0.012 0.000 2.416 233 I HA 0.066 4.236 4.170 0.001 0.000 0.288 233 I C 0.855 176.970 176.117 -0.003 0.000 1.051 233 I CA -0.267 61.022 61.300 -0.018 0.000 1.375 233 I CB 0.769 38.747 38.000 -0.036 0.000 1.407 233 I HN -0.340 nan 8.210 nan 0.000 0.516 234 M N 6.784 126.389 119.600 0.008 0.000 2.238 234 M HA 0.288 4.769 4.480 0.001 0.000 0.347 234 M C -0.356 175.971 176.300 0.044 0.000 1.173 234 M CA 0.353 55.671 55.300 0.031 0.000 1.147 234 M CB 0.581 33.210 32.600 0.049 0.000 1.547 234 M HN 0.409 nan 8.290 nan 0.000 0.455 235 I N 4.610 125.207 120.570 0.046 0.000 2.330 235 I HA 0.289 4.460 4.170 0.001 0.000 0.286 235 I C -0.577 175.580 176.117 0.067 0.000 1.025 235 I CA -0.615 60.719 61.300 0.057 0.000 1.197 235 I CB 0.825 38.846 38.000 0.035 0.000 1.358 235 I HN 0.455 nan 8.210 nan 0.000 0.467 236 I N 5.700 126.340 120.570 0.116 0.000 2.321 236 I HA 0.229 4.399 4.170 0.001 0.000 0.291 236 I C 0.040 176.164 176.117 0.010 0.000 0.998 236 I CA -0.565 60.769 61.300 0.056 0.000 1.227 236 I CB 1.124 39.164 38.000 0.067 0.000 1.368 236 I HN 0.517 nan 8.210 nan 0.000 0.466 237 C N 6.282 125.564 119.300 -0.030 0.000 2.307 237 C HA 0.318 4.779 4.460 0.001 0.000 0.340 237 C C 0.847 175.790 174.990 -0.078 0.000 1.275 237 C CA -0.910 58.090 59.018 -0.030 0.000 1.811 237 C CB 0.048 27.779 27.740 -0.015 0.000 2.372 237 C HN 0.603 nan 8.230 nan 0.000 0.531 238 K N 3.545 123.896 120.400 -0.082 0.000 2.267 238 K HA 0.382 4.703 4.320 0.001 0.000 0.282 238 K C -0.389 176.136 176.600 -0.124 0.000 1.078 238 K CA -0.196 56.010 56.287 -0.135 0.000 0.903 238 K CB 0.439 32.841 32.500 -0.163 0.000 1.111 238 K HN 0.505 nan 8.250 nan 0.000 0.475 239 I N 4.590 125.093 120.570 -0.112 0.000 2.322 239 I HA 0.019 4.190 4.170 0.001 0.000 0.292 239 I C 0.868 176.919 176.117 -0.110 0.000 1.060 239 I CA 0.322 61.573 61.300 -0.082 0.000 1.309 239 I CB 0.267 38.229 38.000 -0.064 0.000 1.415 239 I HN 0.769 nan 8.210 nan 0.000 0.492 240 E N 4.554 124.690 120.200 -0.107 0.000 2.948 240 E HA 0.171 4.522 4.350 0.001 0.000 0.186 240 E C -0.668 175.971 176.600 0.064 0.000 0.951 240 E CA -0.533 55.792 56.400 -0.125 0.000 1.308 240 E CB 0.282 29.743 29.700 -0.399 0.000 1.037 240 E HN 0.633 nan 8.360 nan 0.000 0.469 241 N N -0.728 118.041 118.700 0.114 0.000 2.934 241 N HA 0.111 4.852 4.740 0.001 0.000 0.253 241 N C 0.222 175.798 175.510 0.110 0.000 1.466 241 N CA -0.751 52.393 53.050 0.158 0.000 0.858 241 N CB 0.647 39.273 38.487 0.231 0.000 1.459 241 N HN -0.041 nan 8.380 nan 0.000 0.532 242 H N -0.440 118.648 119.070 0.031 0.000 2.289 242 H HA -0.205 4.352 4.556 0.001 0.000 0.296 242 H C 1.702 177.038 175.328 0.014 0.000 1.091 242 H CA 3.200 59.255 56.048 0.013 0.000 1.274 242 H CB 0.305 30.068 29.762 0.003 0.000 1.364 242 H HN 0.748 nan 8.280 nan 0.000 0.490 243 Q N -1.026 118.877 119.800 0.172 0.000 2.230 243 Q HA -0.023 4.318 4.340 0.001 0.000 0.202 243 Q C 2.491 178.518 176.000 0.044 0.000 0.963 243 Q CA 1.073 56.939 55.803 0.105 0.000 0.866 243 Q CB -0.204 28.595 28.738 0.101 0.000 0.931 243 Q HN 0.475 nan 8.270 nan 0.000 0.452 244 G N 1.384 110.212 108.800 0.045 0.000 2.418 244 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 244 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 244 G C 1.489 176.378 174.900 -0.017 0.000 1.158 244 G CA 1.006 46.118 45.100 0.021 0.000 0.771 244 G HN 0.236 nan 8.290 nan 0.000 0.545 245 V N 0.303 120.188 119.914 -0.048 0.000 2.261 245 V HA -0.248 3.873 4.120 0.001 0.000 0.246 245 V C 2.790 178.831 176.094 -0.089 0.000 1.047 245 V CA 2.326 64.574 62.300 -0.088 0.000 1.015 245 V CB -0.630 31.102 31.823 -0.152 0.000 0.642 245 V HN 0.430 nan 8.190 nan 0.000 0.446 246 Q N -0.056 119.681 119.800 -0.104 0.000 2.135 246 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 246 Q C 1.389 177.372 176.000 -0.028 0.000 0.981 246 Q CA 1.534 57.296 55.803 -0.067 0.000 0.856 246 Q CB -0.047 28.672 28.738 -0.031 0.000 0.902 246 Q HN 0.597 nan 8.270 nan 0.000 0.425 247 N N 0.323 119.015 118.700 -0.015 0.000 2.322 247 N HA -0.011 4.730 4.740 0.001 0.000 0.216 247 N C 0.980 176.483 175.510 -0.011 0.000 1.144 247 N CA 0.048 53.095 53.050 -0.005 0.000 0.830 247 N CB 0.297 38.789 38.487 0.008 0.000 1.034 247 N HN 0.233 nan 8.380 nan 0.000 0.484 248 I N 1.403 121.960 120.570 -0.021 0.000 2.208 248 I HA -0.260 3.911 4.170 0.001 0.000 0.245 248 I C 1.387 177.493 176.117 -0.018 0.000 1.097 248 I CA 1.613 62.899 61.300 -0.023 0.000 1.363 248 I CB -0.025 37.956 38.000 -0.032 0.000 1.051 248 I HN 0.016 nan 8.210 nan 0.000 0.413 249 D N -0.084 120.306 120.400 -0.017 0.000 2.084 249 D HA -0.174 4.467 4.640 0.001 0.000 0.194 249 D C 2.452 178.744 176.300 -0.012 0.000 0.990 249 D CA 1.978 55.969 54.000 -0.015 0.000 0.826 249 D CB -0.514 40.277 40.800 -0.015 0.000 0.971 249 D HN 0.517 nan 8.370 nan 0.000 0.453 250 S N 0.127 115.822 115.700 -0.009 0.000 2.423 250 S HA -0.070 4.400 4.470 0.001 0.000 0.231 250 S C 2.249 176.846 174.600 -0.004 0.000 1.014 250 S CA 0.396 58.592 58.200 -0.006 0.000 0.965 250 S CB -0.519 62.679 63.200 -0.003 0.000 0.785 250 S HN 0.236 nan 8.310 nan 0.000 0.495 251 I N 1.229 121.796 120.570 -0.005 0.000 2.233 251 I HA -0.079 4.092 4.170 0.001 0.000 0.243 251 I C 2.400 178.513 176.117 -0.007 0.000 1.093 251 I CA 1.172 62.470 61.300 -0.003 0.000 1.380 251 I CB -0.364 37.633 38.000 -0.004 0.000 1.067 251 I HN 0.266 nan 8.210 nan 0.000 0.413 252 I N 0.716 121.280 120.570 -0.011 0.000 2.208 252 I HA -0.305 3.866 4.170 0.001 0.000 0.245 252 I C 2.590 178.702 176.117 -0.009 0.000 1.097 252 I CA 1.449 62.742 61.300 -0.013 0.000 1.363 252 I CB -0.293 37.698 38.000 -0.015 0.000 1.051 252 I HN 0.251 nan 8.210 nan 0.000 0.413 253 E N 1.055 121.250 120.200 -0.009 0.000 2.110 253 E HA -0.224 4.127 4.350 0.001 0.000 0.193 253 E C 1.985 178.582 176.600 -0.004 0.000 0.988 253 E CA 1.396 57.791 56.400 -0.008 0.000 0.804 253 E CB 0.048 29.742 29.700 -0.010 0.000 0.745 253 E HN 0.351 nan 8.360 nan 0.000 0.458 254 E N 0.268 120.467 120.200 -0.002 0.000 2.190 254 E HA 0.017 4.368 4.350 0.001 0.000 0.191 254 E C 1.023 177.625 176.600 0.004 0.000 0.978 254 E CA 0.666 57.067 56.400 0.002 0.000 0.839 254 E CB -0.207 29.496 29.700 0.004 0.000 0.787 254 E HN 0.286 nan 8.360 nan 0.000 0.473 255 S N 0.950 116.652 115.700 0.003 0.000 2.617 255 S HA 0.074 4.545 4.470 0.001 0.000 0.259 255 S C 0.585 175.189 174.600 0.007 0.000 1.301 255 S CA -0.355 57.848 58.200 0.005 0.000 0.984 255 S CB 0.910 64.110 63.200 -0.001 0.000 0.954 255 S HN -0.120 nan 8.310 nan 0.000 0.572 256 D N 0.188 120.595 120.400 0.013 0.000 2.363 256 D HA 0.373 5.014 4.640 0.001 0.000 0.214 256 D C 0.711 177.018 176.300 0.011 0.000 1.093 256 D CA 0.699 54.708 54.000 0.016 0.000 0.837 256 D CB 0.447 41.262 40.800 0.026 0.000 0.948 256 D HN 0.824 nan 8.370 nan 0.000 0.507 257 G N 0.238 109.038 108.800 -0.001 0.000 2.336 257 G HA2 0.273 4.233 3.960 0.001 0.000 0.300 257 G HA3 0.273 4.233 3.960 0.001 0.000 0.300 257 G C -1.909 172.966 174.900 -0.042 0.000 1.375 257 G CA -0.789 44.300 45.100 -0.018 0.000 0.885 257 G HN -0.068 nan 8.290 nan 0.000 0.599 258 I N 0.614 121.144 120.570 -0.066 0.000 2.608 258 I HA 0.594 4.765 4.170 0.001 0.000 0.295 258 I C -0.016 176.015 176.117 -0.143 0.000 1.049 258 I CA -0.875 60.371 61.300 -0.088 0.000 1.063 258 I CB 1.893 39.855 38.000 -0.063 0.000 1.248 258 I HN 0.687 nan 8.210 nan 0.000 0.424 259 M N 5.458 124.950 119.600 -0.181 0.000 2.227 259 M HA 0.419 4.900 4.480 0.001 0.000 0.335 259 M C -1.177 175.034 176.300 -0.149 0.000 1.053 259 M CA -0.757 54.415 55.300 -0.214 0.000 0.973 259 M CB 1.584 33.986 32.600 -0.330 0.000 1.623 259 M HN 0.265 nan 8.290 nan 0.000 0.434 260 V N 5.226 125.070 119.914 -0.117 0.000 2.326 260 V HA 0.209 4.329 4.120 0.001 0.000 0.249 260 V C 0.659 176.695 176.094 -0.097 0.000 1.114 260 V CA -0.399 61.847 62.300 -0.091 0.000 1.028 260 V CB -0.265 31.520 31.823 -0.064 0.000 1.170 260 V HN 0.872 nan 8.190 nan 0.000 0.494 261 A N 5.590 128.339 122.820 -0.117 0.000 2.915 261 A HA 0.276 4.597 4.320 0.001 0.000 0.292 261 A C 1.488 179.016 177.584 -0.093 0.000 1.632 261 A CA -0.281 51.681 52.037 -0.125 0.000 1.337 261 A CB -0.413 18.473 19.000 -0.191 0.000 1.111 261 A HN 0.828 nan 8.150 nan 0.000 0.569 262 R N 1.501 121.964 120.500 -0.061 0.000 2.189 262 R HA -0.089 4.251 4.340 0.001 0.000 0.223 262 R C 2.186 178.472 176.300 -0.025 0.000 1.092 262 R CA 1.050 57.126 56.100 -0.039 0.000 0.989 262 R CB 0.002 30.286 30.300 -0.027 0.000 0.876 262 R HN 0.701 nan 8.270 nan 0.000 0.457 263 G N 1.566 110.353 108.800 -0.023 0.000 2.524 263 G HA2 -0.260 3.700 3.960 0.001 0.000 0.215 263 G HA3 -0.260 3.700 3.960 0.001 0.000 0.215 263 G C 0.974 175.880 174.900 0.011 0.000 1.239 263 G CA 0.885 45.986 45.100 0.003 0.000 0.798 263 G HN 0.185 nan 8.290 nan 0.000 0.557 264 D N 0.163 120.559 120.400 -0.007 0.000 2.144 264 D HA -0.051 4.589 4.640 0.001 0.000 0.199 264 D C 2.497 178.817 176.300 0.033 0.000 0.984 264 D CA 0.235 54.259 54.000 0.041 0.000 0.834 264 D CB -0.067 40.736 40.800 0.005 0.000 0.955 264 D HN 0.163 nan 8.370 nan 0.000 0.465 265 L N 0.823 122.036 121.223 -0.018 0.000 2.012 265 L HA -0.128 4.213 4.340 0.001 0.000 0.210 265 L C 2.089 178.957 176.870 -0.004 0.000 1.073 265 L CA 1.695 56.529 54.840 -0.010 0.000 0.748 265 L CB -0.556 41.482 42.059 -0.036 0.000 0.891 265 L HN 0.046 nan 8.230 nan 0.000 0.431 266 G N -2.007 106.787 108.800 -0.009 0.000 3.061 266 G HA2 0.107 4.068 3.960 0.001 0.000 0.208 266 G HA3 0.107 4.068 3.960 0.001 0.000 0.208 266 G C 1.129 176.016 174.900 -0.022 0.000 1.175 266 G CA 0.470 45.564 45.100 -0.010 0.000 0.812 266 G HN 0.339 nan 8.290 nan 0.000 0.523 267 V N -0.760 119.133 119.914 -0.035 0.000 2.911 267 V HA 0.061 4.182 4.120 0.001 0.000 0.237 267 V C 2.328 178.324 176.094 -0.163 0.000 1.156 267 V CA 0.435 62.665 62.300 -0.116 0.000 1.180 267 V CB 0.021 31.787 31.823 -0.096 0.000 0.932 267 V HN 0.138 nan 8.190 nan 0.000 0.483 268 E N 1.482 121.645 120.200 -0.061 0.000 2.058 268 E HA -0.076 4.274 4.350 0.001 0.000 0.194 268 E C 0.956 177.557 176.600 0.002 0.000 0.997 268 E CA 1.555 57.940 56.400 -0.024 0.000 0.801 268 E CB -0.043 29.698 29.700 0.067 0.000 0.746 268 E HN 0.757 nan 8.360 nan 0.000 0.450 269 I N -1.908 118.673 120.570 0.019 0.000 2.797 269 I HA 0.432 4.603 4.170 0.001 0.000 0.307 269 I C -2.651 173.470 176.117 0.007 0.000 1.033 269 I CA -2.954 58.374 61.300 0.045 0.000 1.071 269 I CB 2.207 40.241 38.000 0.057 0.000 1.255 269 I HN -0.327 nan 8.210 nan 0.000 0.445 270 P HA -0.003 nan 4.420 nan 0.000 0.261 270 P C 0.543 177.845 177.300 0.005 0.000 1.173 270 P CA 0.364 63.470 63.100 0.009 0.000 0.760 270 P CB 0.877 32.589 31.700 0.019 0.000 0.783 271 A N 5.234 128.056 122.820 0.004 0.000 1.929 271 A HA -0.280 4.040 4.320 0.001 0.000 0.221 271 A C 1.899 179.485 177.584 0.003 0.000 1.211 271 A CA 2.176 54.215 52.037 0.003 0.000 0.657 271 A CB -1.050 17.954 19.000 0.008 0.000 0.827 271 A HN 0.684 nan 8.150 nan 0.000 0.462 272 E N 0.210 120.413 120.200 0.006 0.000 2.338 272 E HA -0.163 4.188 4.350 0.001 0.000 0.197 272 E C 1.387 177.988 176.600 0.001 0.000 1.007 272 E CA 1.410 57.812 56.400 0.004 0.000 0.849 272 E CB -0.334 29.370 29.700 0.007 0.000 0.774 272 E HN 0.686 nan 8.360 nan 0.000 0.506 273 K N 0.796 121.196 120.400 0.000 0.000 2.444 273 K HA 0.100 4.421 4.320 0.001 0.000 0.193 273 K C 1.883 178.475 176.600 -0.013 0.000 1.024 273 K CA 0.261 56.545 56.287 -0.005 0.000 1.077 273 K CB 0.401 32.900 32.500 -0.002 0.000 0.833 273 K HN -0.035 nan 8.250 nan 0.000 0.517 274 V N 0.536 120.443 119.914 -0.011 0.000 2.515 274 V HA -0.208 3.913 4.120 0.001 0.000 0.250 274 V C 2.131 178.216 176.094 -0.015 0.000 1.058 274 V CA 1.291 63.581 62.300 -0.016 0.000 1.064 274 V CB -0.329 31.486 31.823 -0.013 0.000 0.675 274 V HN 0.058 nan 8.190 nan 0.000 0.461 275 V N -0.131 119.778 119.914 -0.009 0.000 2.287 275 V HA -0.237 3.884 4.120 0.001 0.000 0.248 275 V C 2.421 178.509 176.094 -0.011 0.000 1.053 275 V CA 2.087 64.383 62.300 -0.006 0.000 1.027 275 V CB -0.516 31.306 31.823 -0.002 0.000 0.646 275 V HN 0.420 nan 8.190 nan 0.000 0.447 276 V N 0.025 119.930 119.914 -0.014 0.000 2.379 276 V HA -0.164 3.957 4.120 0.001 0.000 0.245 276 V C 2.676 178.754 176.094 -0.026 0.000 1.044 276 V CA 1.725 64.013 62.300 -0.020 0.000 1.036 276 V CB -0.949 30.862 31.823 -0.020 0.000 0.664 276 V HN 0.546 nan 8.190 nan 0.000 0.453 277 A N -0.742 122.060 122.820 -0.030 0.000 1.933 277 A HA -0.318 4.003 4.320 0.001 0.000 0.218 277 A C 2.239 179.803 177.584 -0.034 0.000 1.175 277 A CA 2.199 54.212 52.037 -0.039 0.000 0.628 277 A CB -0.528 18.445 19.000 -0.045 0.000 0.814 277 A HN 0.600 nan 8.150 nan 0.000 0.444 278 Q N -0.255 119.529 119.800 -0.027 0.000 2.050 278 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 278 Q C 2.021 178.011 176.000 -0.016 0.000 0.980 278 Q CA 1.886 57.676 55.803 -0.022 0.000 0.840 278 Q CB -0.137 28.592 28.738 -0.015 0.000 0.898 278 Q HN 0.685 nan 8.270 nan 0.000 0.424 279 K N 0.161 120.552 120.400 -0.015 0.000 2.032 279 K HA -0.164 4.157 4.320 0.001 0.000 0.209 279 K C 2.114 178.701 176.600 -0.021 0.000 1.048 279 K CA 1.680 57.957 56.287 -0.016 0.000 0.927 279 K CB -0.211 32.277 32.500 -0.021 0.000 0.712 279 K HN 0.262 nan 8.250 nan 0.000 0.441 280 I N 1.262 121.817 120.570 -0.026 0.000 2.127 280 I HA -0.317 3.854 4.170 0.001 0.000 0.241 280 I C 2.156 178.258 176.117 -0.025 0.000 1.075 280 I CA 1.396 62.679 61.300 -0.028 0.000 1.334 280 I CB -0.307 37.673 38.000 -0.033 0.000 1.040 280 I HN 0.136 nan 8.210 nan 0.000 0.405 281 L N -0.063 121.144 121.223 -0.027 0.000 2.156 281 L HA -0.141 4.200 4.340 0.001 0.000 0.208 281 L C 2.480 179.340 176.870 -0.017 0.000 1.095 281 L CA 1.151 55.975 54.840 -0.027 0.000 0.770 281 L CB -0.584 41.453 42.059 -0.036 0.000 0.914 281 L HN 0.246 nan 8.230 nan 0.000 0.439 282 I N -0.195 120.370 120.570 -0.008 0.000 2.163 282 I HA -0.236 3.935 4.170 0.001 0.000 0.240 282 I C 2.694 178.827 176.117 0.027 0.000 1.081 282 I CA 1.187 62.494 61.300 0.013 0.000 1.353 282 I CB -0.238 37.777 38.000 0.025 0.000 1.054 282 I HN 0.175 nan 8.210 nan 0.000 0.407 283 S N 0.725 116.433 115.700 0.012 0.000 2.370 283 S HA -0.217 4.254 4.470 0.001 0.000 0.226 283 S C 1.947 176.553 174.600 0.010 0.000 1.033 283 S CA 1.448 59.653 58.200 0.010 0.000 1.011 283 S CB -0.247 62.939 63.200 -0.023 0.000 0.852 283 S HN 0.352 nan 8.310 nan 0.000 0.457 284 K N 0.171 120.569 120.400 -0.003 0.000 2.097 284 K HA -0.054 4.267 4.320 0.001 0.000 0.206 284 K C 2.319 178.916 176.600 -0.004 0.000 1.049 284 K CA 1.323 57.606 56.287 -0.007 0.000 0.933 284 K CB -0.328 32.163 32.500 -0.015 0.000 0.717 284 K HN 0.356 nan 8.250 nan 0.000 0.442 285 C N 0.837 120.136 119.300 -0.002 0.000 2.440 285 C HA -0.045 4.416 4.460 0.001 0.000 0.278 285 C C 2.166 177.158 174.990 0.002 0.000 1.295 285 C CA 0.596 59.612 59.018 -0.004 0.000 1.738 285 C CB -1.209 26.527 27.740 -0.007 0.000 1.987 285 C HN 0.540 nan 8.230 nan 0.000 0.492 286 N N 0.822 119.541 118.700 0.032 0.000 2.043 286 N HA -0.159 4.582 4.740 0.001 0.000 0.193 286 N C 1.564 177.075 175.510 0.002 0.000 1.037 286 N CA 1.541 54.623 53.050 0.054 0.000 0.851 286 N CB -0.226 38.378 38.487 0.194 0.000 1.027 286 N HN 0.277 nan 8.380 nan 0.000 0.422 287 V N 1.186 121.105 119.914 0.008 0.000 2.392 287 V HA -0.214 3.907 4.120 0.001 0.000 0.249 287 V C 2.154 178.229 176.094 -0.032 0.000 1.059 287 V CA 1.918 64.209 62.300 -0.015 0.000 1.051 287 V CB -0.779 31.042 31.823 -0.003 0.000 0.658 287 V HN 0.401 nan 8.190 nan 0.000 0.455 288 A N -0.668 122.137 122.820 -0.024 0.000 2.169 288 A HA 0.375 4.696 4.320 0.001 0.000 0.212 288 A C 1.899 179.462 177.584 -0.034 0.000 1.153 288 A CA 0.951 52.975 52.037 -0.022 0.000 0.756 288 A CB -0.470 18.521 19.000 -0.015 0.000 0.813 288 A HN 1.303 nan 8.150 nan 0.000 0.471 289 G N -0.276 108.490 108.800 -0.057 0.000 2.256 289 G HA2 -0.235 3.725 3.960 0.001 0.000 0.272 289 G HA3 -0.235 3.725 3.960 0.001 0.000 0.272 289 G C -0.130 174.749 174.900 -0.034 0.000 1.076 289 G CA 0.545 45.605 45.100 -0.067 0.000 0.882 289 G HN 0.568 nan 8.290 nan 0.000 0.497 290 K N 0.590 120.974 120.400 -0.026 0.000 2.324 290 K HA 0.459 4.780 4.320 0.001 0.000 0.253 290 K C -2.522 174.069 176.600 -0.015 0.000 0.932 290 K CA -2.217 54.061 56.287 -0.015 0.000 0.799 290 K CB 2.630 35.122 32.500 -0.012 0.000 1.154 290 K HN -0.043 nan 8.250 nan 0.000 0.425 291 P HA -0.105 nan 4.420 nan 0.000 0.261 291 P C -0.746 176.538 177.300 -0.026 0.000 1.173 291 P CA -0.033 63.060 63.100 -0.012 0.000 0.760 291 P CB 0.561 32.262 31.700 0.002 0.000 0.783 292 V N 5.473 125.370 119.914 -0.027 0.000 2.577 292 V HA 0.480 4.601 4.120 0.001 0.000 0.303 292 V C -0.634 175.429 176.094 -0.052 0.000 1.042 292 V CA -0.943 61.332 62.300 -0.042 0.000 0.872 292 V CB 1.429 33.239 31.823 -0.021 0.000 0.998 292 V HN 0.274 nan 8.190 nan 0.000 0.423 293 I N 6.565 127.078 120.570 -0.095 0.000 2.354 293 I HA 0.438 4.609 4.170 0.001 0.000 0.292 293 I C -0.094 175.969 176.117 -0.090 0.000 0.989 293 I CA -0.362 60.875 61.300 -0.105 0.000 1.188 293 I CB 1.553 39.435 38.000 -0.197 0.000 1.342 293 I HN 0.634 nan 8.210 nan 0.000 0.457 294 C N 6.613 125.879 119.300 -0.057 0.000 2.307 294 C HA 0.859 5.320 4.460 0.001 0.000 0.340 294 C C 0.406 175.369 174.990 -0.046 0.000 1.275 294 C CA -0.115 58.875 59.018 -0.047 0.000 1.811 294 C CB -0.628 27.096 27.740 -0.026 0.000 2.372 294 C HN 0.874 nan 8.230 nan 0.000 0.531 295 A N 4.703 127.493 122.820 -0.050 0.000 2.454 295 A HA 0.925 5.246 4.320 0.001 0.000 0.302 295 A C -0.175 177.394 177.584 -0.024 0.000 1.079 295 A CA -0.163 51.851 52.037 -0.039 0.000 0.731 295 A CB 1.111 20.074 19.000 -0.061 0.000 1.299 295 A HN 1.386 nan 8.150 nan 0.000 0.413 296 T N 1.213 115.763 114.554 -0.007 0.000 0.580 296 T HA -0.083 4.268 4.350 0.001 0.000 0.770 296 T C 0.100 174.803 174.700 0.005 0.000 0.991 296 T CA 0.570 62.672 62.100 0.003 0.000 4.056 296 T CB -1.205 67.662 68.868 -0.002 0.000 2.292 296 T HN 1.485 nan 8.240 nan 0.000 0.396 297 Q N 0.240 120.047 119.800 0.012 0.000 2.452 297 Q HA -0.274 4.067 4.340 0.001 0.000 0.248 297 Q C 1.579 177.582 176.000 0.005 0.000 0.874 297 Q CA 1.500 57.311 55.803 0.014 0.000 1.208 297 Q CB -0.934 27.816 28.738 0.020 0.000 1.569 297 Q HN 0.811 nan 8.270 nan 0.000 0.579 298 M N -0.646 118.954 119.600 0.000 0.000 2.117 298 M HA -0.113 4.368 4.480 0.001 0.000 0.262 298 M C 1.103 177.396 176.300 -0.011 0.000 1.065 298 M CA 1.488 56.785 55.300 -0.005 0.000 1.114 298 M CB 0.165 32.763 32.600 -0.005 0.000 1.361 298 M HN 0.256 nan 8.290 nan 0.000 0.408 299 L N -0.589 120.625 121.223 -0.014 0.000 3.193 299 L HA 0.150 4.491 4.340 0.001 0.000 0.305 299 L C 1.092 177.941 176.870 -0.034 0.000 1.299 299 L CA -0.382 54.440 54.840 -0.031 0.000 0.904 299 L CB 0.459 42.498 42.059 -0.033 0.000 1.331 299 L HN 0.031 nan 8.230 nan 0.000 0.588 300 E N 1.302 121.494 120.200 -0.013 0.000 2.086 300 E HA -0.271 4.080 4.350 0.001 0.000 0.200 300 E C 2.139 178.735 176.600 -0.007 0.000 1.012 300 E CA 2.258 58.657 56.400 -0.002 0.000 0.812 300 E CB 0.152 29.880 29.700 0.047 0.000 0.743 300 E HN 0.510 nan 8.360 nan 0.000 0.453 301 S N -0.815 114.909 115.700 0.039 0.000 2.507 301 S HA -0.083 4.388 4.470 0.001 0.000 0.235 301 S C 1.696 176.320 174.600 0.040 0.000 0.988 301 S CA 0.851 59.121 58.200 0.116 0.000 0.944 301 S CB -0.211 63.042 63.200 0.088 0.000 0.762 301 S HN 0.275 nan 8.310 nan 0.000 0.526 302 M N 1.439 121.007 119.600 -0.054 0.000 2.563 302 M HA 0.071 4.552 4.480 0.001 0.000 0.231 302 M C 1.240 177.504 176.300 -0.061 0.000 1.136 302 M CA 0.407 55.681 55.300 -0.043 0.000 1.026 302 M CB -0.499 32.062 32.600 -0.065 0.000 1.597 302 M HN 0.370 nan 8.290 nan 0.000 0.495 303 T N -0.350 114.016 114.554 -0.314 0.000 2.867 303 T HA -0.117 4.234 4.350 0.001 0.000 0.268 303 T C 0.960 175.344 174.700 -0.527 0.000 1.057 303 T CA 1.386 63.147 62.100 -0.565 0.000 1.136 303 T CB -0.137 68.128 68.868 -1.004 0.000 0.874 303 T HN 0.499 nan 8.240 nan 0.000 0.466 304 Y N 0.063 120.436 120.300 0.122 0.000 2.512 304 Y HA 0.424 4.975 4.550 0.001 0.000 0.268 304 Y C 0.812 176.862 175.900 0.250 0.000 1.102 304 Y CA -1.065 57.112 58.100 0.128 0.000 1.261 304 Y CB 0.031 38.529 38.460 0.065 0.000 1.250 304 Y HN 0.062 nan 8.280 nan 0.000 0.506 305 N N 2.794 121.688 118.700 0.324 0.000 2.384 305 N HA 0.208 4.949 4.740 0.001 0.000 0.301 305 N C -2.277 173.148 175.510 -0.142 0.000 1.133 305 N CA -1.938 51.210 53.050 0.163 0.000 0.853 305 N CB 1.838 40.368 38.487 0.071 0.000 1.241 305 N HN -0.189 nan 8.380 nan 0.000 0.502 306 P HA 0.046 nan 4.420 nan 0.000 0.241 306 P C -0.453 176.636 177.300 -0.351 0.000 1.191 306 P CA 0.803 63.397 63.100 -0.844 0.000 0.771 306 P CB 0.604 31.841 31.700 -0.772 0.000 0.929 307 R N 0.321 120.658 120.500 -0.271 0.000 2.673 307 R HA 0.459 4.800 4.340 0.001 0.000 0.281 307 R C -2.626 173.473 176.300 -0.336 0.000 0.991 307 R CA -2.128 53.771 56.100 -0.335 0.000 0.896 307 R CB 2.254 32.450 30.300 -0.174 0.000 1.201 307 R HN -0.038 nan 8.270 nan 0.000 0.457 308 P HA 0.068 nan 4.420 nan 0.000 0.276 308 P C -0.399 176.793 177.300 -0.181 0.000 1.261 308 P CA -0.360 62.553 63.100 -0.310 0.000 0.800 308 P CB 0.707 32.177 31.700 -0.383 0.000 1.066 309 T N -1.498 112.994 114.554 -0.103 0.000 2.847 309 T HA 0.246 4.597 4.350 0.001 0.000 0.279 309 T C 1.471 176.141 174.700 -0.049 0.000 0.984 309 T CA -0.653 61.412 62.100 -0.058 0.000 0.988 309 T CB 0.535 69.387 68.868 -0.027 0.000 1.040 309 T HN 0.138 nan 8.240 nan 0.000 0.528 310 R N 0.879 121.364 120.500 -0.025 0.000 2.105 310 R HA -0.002 4.339 4.340 0.001 0.000 0.239 310 R C 2.623 178.920 176.300 -0.005 0.000 1.135 310 R CA 1.640 57.734 56.100 -0.010 0.000 0.967 310 R CB -1.848 28.452 30.300 -0.000 0.000 0.861 310 R HN 0.861 nan 8.270 nan 0.000 0.442 311 A N 1.191 124.007 122.820 -0.005 0.000 1.969 311 A HA -0.137 4.184 4.320 0.001 0.000 0.218 311 A C 1.977 179.558 177.584 -0.005 0.000 1.169 311 A CA 1.243 53.280 52.037 0.000 0.000 0.635 311 A CB -0.206 18.795 19.000 0.002 0.000 0.810 311 A HN 0.389 nan 8.150 nan 0.000 0.445 312 E N -0.351 119.838 120.200 -0.018 0.000 2.076 312 E HA -0.070 4.281 4.350 0.001 0.000 0.190 312 E C 1.964 178.548 176.600 -0.026 0.000 0.979 312 E CA 1.012 57.396 56.400 -0.026 0.000 0.807 312 E CB -0.249 29.425 29.700 -0.044 0.000 0.761 312 E HN 0.374 nan 8.360 nan 0.000 0.454 313 V N 1.348 121.245 119.914 -0.028 0.000 2.255 313 V HA -0.306 3.815 4.120 0.001 0.000 0.247 313 V C 2.526 178.619 176.094 -0.001 0.000 1.051 313 V CA 2.059 64.355 62.300 -0.006 0.000 1.018 313 V CB -0.694 31.135 31.823 0.011 0.000 0.641 313 V HN 0.303 nan 8.190 nan 0.000 0.445 314 S N 0.020 115.725 115.700 0.009 0.000 2.374 314 S HA -0.335 4.136 4.470 0.001 0.000 0.227 314 S C 1.875 176.483 174.600 0.015 0.000 1.037 314 S CA 2.451 60.666 58.200 0.025 0.000 1.024 314 S CB -0.548 62.671 63.200 0.032 0.000 0.861 314 S HN 0.743 nan 8.310 nan 0.000 0.456 315 D N -0.176 120.226 120.400 0.003 0.000 2.149 315 D HA -0.043 4.598 4.640 0.001 0.000 0.201 315 D C 1.866 178.153 176.300 -0.021 0.000 0.972 315 D CA 1.218 55.218 54.000 -0.001 0.000 0.835 315 D CB -0.180 40.619 40.800 -0.002 0.000 0.966 315 D HN 0.338 nan 8.370 nan 0.000 0.476 316 V N 0.680 120.575 119.914 -0.032 0.000 2.358 316 V HA -0.150 3.971 4.120 0.001 0.000 0.246 316 V C 2.581 178.607 176.094 -0.113 0.000 1.047 316 V CA 1.642 63.912 62.300 -0.050 0.000 1.035 316 V CB -0.913 30.892 31.823 -0.031 0.000 0.658 316 V HN 0.316 nan 8.190 nan 0.000 0.452 317 A N 0.595 123.326 122.820 -0.148 0.000 1.877 317 A HA -0.222 4.099 4.320 0.001 0.000 0.216 317 A C 2.073 179.367 177.584 -0.483 0.000 1.186 317 A CA 2.004 53.829 52.037 -0.353 0.000 0.620 317 A CB -0.680 18.166 19.000 -0.257 0.000 0.822 317 A HN 0.588 nan 8.150 nan 0.000 0.443 318 N N 0.360 118.984 118.700 -0.128 0.000 2.309 318 N HA -0.079 4.662 4.740 0.001 0.000 0.182 318 N C 1.863 177.391 175.510 0.030 0.000 1.018 318 N CA 1.226 54.319 53.050 0.073 0.000 0.876 318 N CB -0.433 38.142 38.487 0.145 0.000 0.972 318 N HN 0.493 nan 8.380 nan 0.000 0.434 319 A N 0.992 123.795 122.820 -0.029 0.000 1.908 319 A HA -0.109 4.212 4.320 0.001 0.000 0.218 319 A C 2.527 180.105 177.584 -0.009 0.000 1.181 319 A CA 1.371 53.401 52.037 -0.013 0.000 0.627 319 A CB -0.767 18.217 19.000 -0.025 0.000 0.818 319 A HN 0.100 nan 8.150 nan 0.000 0.445 320 V N -1.011 118.846 119.914 -0.096 0.000 2.307 320 V HA -0.221 3.900 4.120 0.001 0.000 0.245 320 V C 2.338 178.464 176.094 0.054 0.000 1.045 320 V CA 1.975 64.224 62.300 -0.086 0.000 1.024 320 V CB -1.054 30.635 31.823 -0.223 0.000 0.651 320 V HN 0.531 nan 8.190 nan 0.000 0.449 321 F N 1.050 121.040 119.950 0.067 0.000 2.161 321 F HA -0.141 4.387 4.527 0.001 0.000 0.300 321 F C 2.230 178.047 175.800 0.029 0.000 1.089 321 F CA 1.243 59.276 58.000 0.054 0.000 1.282 321 F CB -1.473 37.541 39.000 0.024 0.000 1.010 321 F HN 0.262 nan 8.300 nan 0.000 0.485 322 N N -0.813 118.008 118.700 0.201 0.000 2.205 322 N HA -0.044 4.697 4.740 0.001 0.000 0.186 322 N C 1.484 177.062 175.510 0.114 0.000 1.015 322 N CA 0.953 54.063 53.050 0.101 0.000 0.862 322 N CB -0.230 38.297 38.487 0.067 0.000 0.986 322 N HN 0.409 nan 8.380 nan 0.000 0.429 323 G N -0.466 108.466 108.800 0.219 0.000 2.164 323 G HA2 -0.109 3.852 3.960 0.001 0.000 0.154 323 G HA3 -0.109 3.852 3.960 0.001 0.000 0.154 323 G C -0.070 174.954 174.900 0.206 0.000 1.014 323 G CA -0.121 45.209 45.100 0.383 0.000 0.683 323 G HN 0.470 nan 8.290 nan 0.000 0.500 324 A N 0.413 123.300 122.820 0.111 0.000 2.477 324 A HA 0.537 4.858 4.320 0.001 0.000 0.246 324 A C 1.217 178.820 177.584 0.032 0.000 1.078 324 A CA 0.758 52.825 52.037 0.050 0.000 0.770 324 A CB 0.294 19.306 19.000 0.020 0.000 1.011 324 A HN 0.244 nan 8.150 nan 0.000 0.494 325 D N 0.607 121.015 120.400 0.013 0.000 2.144 325 D HA -0.045 4.596 4.640 0.001 0.000 0.200 325 D C 0.134 176.439 176.300 0.009 0.000 0.978 325 D CA 1.329 55.332 54.000 0.005 0.000 0.833 325 D CB 0.082 40.882 40.800 0.000 0.000 0.961 325 D HN 0.543 nan 8.370 nan 0.000 0.470 326 C N 0.571 119.872 119.300 0.002 0.000 2.634 326 C HA 0.565 5.026 4.460 0.001 0.000 0.313 326 C C -0.018 174.969 174.990 -0.006 0.000 1.198 326 C CA -1.026 57.994 59.018 0.004 0.000 1.605 326 C CB 1.877 29.619 27.740 0.003 0.000 2.196 326 C HN 0.082 nan 8.230 nan 0.000 0.486 327 V N 0.851 120.767 119.914 0.003 0.000 2.715 327 V HA 0.756 4.877 4.120 0.001 0.000 0.310 327 V C -0.608 175.495 176.094 0.015 0.000 1.054 327 V CA -0.651 61.648 62.300 -0.001 0.000 0.928 327 V CB 1.735 33.556 31.823 -0.004 0.000 1.007 327 V HN 0.980 nan 8.190 nan 0.000 0.437 328 M N 3.786 123.392 119.600 0.011 0.000 2.465 328 M HA 0.702 5.183 4.480 0.001 0.000 0.316 328 M C -1.939 174.381 176.300 0.032 0.000 1.121 328 M CA -0.761 54.557 55.300 0.031 0.000 0.934 328 M CB 2.106 34.721 32.600 0.024 0.000 1.692 328 M HN 0.751 nan 8.290 nan 0.000 0.444 329 L N 2.600 123.852 121.223 0.047 0.000 2.341 329 L HA 0.492 4.833 4.340 0.001 0.000 0.278 329 L C -0.038 176.862 176.870 0.051 0.000 1.005 329 L CA -0.240 54.624 54.840 0.040 0.000 0.818 329 L CB 2.068 44.151 42.059 0.040 0.000 1.259 329 L HN 0.793 nan 8.230 nan 0.000 0.418 330 S N 1.260 116.983 115.700 0.038 0.000 2.910 330 S HA 0.158 4.628 4.470 0.001 0.000 0.167 330 S C 1.547 176.164 174.600 0.028 0.000 0.681 330 S CA 0.465 58.694 58.200 0.048 0.000 0.828 330 S CB -0.036 63.194 63.200 0.049 0.000 0.739 330 S HN 0.862 nan 8.310 nan 0.000 0.611 331 G N 0.948 109.753 108.800 0.007 0.000 2.534 331 G HA2 -0.071 3.889 3.960 0.001 0.000 0.217 331 G HA3 -0.071 3.889 3.960 0.001 0.000 0.217 331 G C 0.969 175.835 174.900 -0.057 0.000 1.128 331 G CA 0.579 45.665 45.100 -0.024 0.000 0.784 331 G HN 0.476 nan 8.290 nan 0.000 0.542 332 E N 0.283 120.452 120.200 -0.052 0.000 2.160 332 E HA -0.119 4.232 4.350 0.001 0.000 0.195 332 E C 2.701 179.285 176.600 -0.027 0.000 0.991 332 E CA 1.875 58.238 56.400 -0.061 0.000 0.810 332 E CB -0.105 29.576 29.700 -0.031 0.000 0.742 332 E HN 0.600 nan 8.360 nan 0.000 0.466 333 T N -3.291 111.262 114.554 -0.001 0.000 2.978 333 T HA 0.373 4.724 4.350 0.001 0.000 0.248 333 T C 1.992 176.703 174.700 0.019 0.000 1.018 333 T CA 0.207 62.318 62.100 0.018 0.000 1.026 333 T CB 0.054 68.945 68.868 0.039 0.000 1.032 333 T HN 0.123 nan 8.240 nan 0.000 0.485 334 A N 3.246 126.077 122.820 0.018 0.000 1.902 334 A HA 0.007 4.328 4.320 0.001 0.000 0.217 334 A C 2.041 179.624 177.584 -0.002 0.000 1.181 334 A CA 1.689 53.739 52.037 0.022 0.000 0.623 334 A CB -0.386 18.621 19.000 0.011 0.000 0.818 334 A HN 0.725 nan 8.150 nan 0.000 0.443 335 K N -1.718 118.664 120.400 -0.030 0.000 2.625 335 K HA 0.275 4.596 4.320 0.001 0.000 0.190 335 K C 0.383 176.943 176.600 -0.066 0.000 1.174 335 K CA 0.212 56.474 56.287 -0.041 0.000 1.103 335 K CB -0.206 32.266 32.500 -0.046 0.000 0.900 335 K HN 0.246 nan 8.250 nan 0.000 0.540 336 G N 1.160 109.912 108.800 -0.081 0.000 2.504 336 G HA2 0.162 4.123 3.960 0.001 0.000 0.288 336 G HA3 0.162 4.123 3.960 0.001 0.000 0.288 336 G C -0.005 174.817 174.900 -0.130 0.000 1.182 336 G CA -0.615 44.410 45.100 -0.125 0.000 0.894 336 G HN 0.124 nan 8.290 nan 0.000 0.521 337 K N -0.808 119.473 120.400 -0.199 0.000 2.366 337 K HA 0.040 4.361 4.320 0.001 0.000 0.198 337 K C -0.389 175.841 176.600 -0.616 0.000 1.044 337 K CA 0.810 56.841 56.287 -0.427 0.000 0.973 337 K CB 0.054 32.200 32.500 -0.589 0.000 0.767 337 K HN 0.521 nan 8.250 nan 0.000 0.475 338 Y N -0.816 119.472 120.300 -0.020 0.000 2.501 338 Y HA 0.207 4.758 4.550 0.001 0.000 0.331 338 Y C -2.218 173.685 175.900 0.005 0.000 0.950 338 Y CA -2.235 55.866 58.100 0.002 0.000 1.120 338 Y CB 0.968 39.434 38.460 0.011 0.000 1.154 338 Y HN 0.014 nan 8.280 nan 0.000 0.630 339 P HA -0.141 nan 4.420 nan 0.000 0.215 339 P C 1.179 178.532 177.300 0.087 0.000 1.157 339 P CA 1.636 64.778 63.100 0.070 0.000 0.868 339 P CB 0.539 32.263 31.700 0.039 0.000 0.788 340 N N -0.265 118.491 118.700 0.094 0.000 2.084 340 N HA -0.139 4.602 4.740 0.001 0.000 0.190 340 N C 1.661 177.230 175.510 0.100 0.000 1.030 340 N CA 1.271 54.371 53.050 0.084 0.000 0.849 340 N CB -0.760 37.771 38.487 0.074 0.000 1.012 340 N HN 0.213 nan 8.380 nan 0.000 0.423 341 E N 0.563 120.847 120.200 0.139 0.000 2.077 341 E HA -0.081 4.269 4.350 0.001 0.000 0.193 341 E C 1.955 178.665 176.600 0.183 0.000 0.989 341 E CA 0.374 56.861 56.400 0.144 0.000 0.800 341 E CB -0.374 29.403 29.700 0.128 0.000 0.746 341 E HN 0.063 nan 8.360 nan 0.000 0.452 342 V N -0.032 119.975 119.914 0.154 0.000 2.427 342 V HA -0.202 3.919 4.120 0.001 0.000 0.248 342 V C 1.920 178.087 176.094 0.122 0.000 1.051 342 V CA 1.396 63.772 62.300 0.128 0.000 1.048 342 V CB -0.024 31.843 31.823 0.074 0.000 0.666 342 V HN 0.146 nan 8.190 nan 0.000 0.456 343 V N -0.399 119.573 119.914 0.096 0.000 2.453 343 V HA -0.266 3.855 4.120 0.001 0.000 0.247 343 V C 2.417 178.551 176.094 0.068 0.000 1.048 343 V CA 2.225 64.570 62.300 0.074 0.000 1.049 343 V CB -0.739 31.119 31.823 0.060 0.000 0.672 343 V HN 0.569 nan 8.190 nan 0.000 0.457 344 Q N -1.144 118.693 119.800 0.062 0.000 2.061 344 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 344 Q C 2.199 178.195 176.000 -0.007 0.000 0.984 344 Q CA 2.289 58.099 55.803 0.012 0.000 0.846 344 Q CB -0.291 28.435 28.738 -0.019 0.000 0.902 344 Q HN 0.696 nan 8.270 nan 0.000 0.421 345 Y N 0.018 120.316 120.300 -0.004 0.000 2.181 345 Y HA -0.236 4.315 4.550 0.001 0.000 0.288 345 Y C 2.302 178.194 175.900 -0.013 0.000 1.146 345 Y CA 1.669 59.762 58.100 -0.012 0.000 1.164 345 Y CB -0.113 38.336 38.460 -0.019 0.000 0.982 345 Y HN 0.156 nan 8.280 nan 0.000 0.515 346 M N -0.806 118.890 119.600 0.160 0.000 2.159 346 M HA -0.178 4.303 4.480 0.001 0.000 0.263 346 M C 2.230 178.556 176.300 0.042 0.000 1.063 346 M CA 1.922 57.272 55.300 0.084 0.000 1.110 346 M CB -0.122 32.514 32.600 0.061 0.000 1.374 346 M HN 0.227 nan 8.290 nan 0.000 0.411 347 A N 0.224 123.063 122.820 0.032 0.000 1.898 347 A HA -0.185 4.136 4.320 0.001 0.000 0.216 347 A C 2.186 179.764 177.584 -0.010 0.000 1.181 347 A CA 1.767 53.810 52.037 0.009 0.000 0.620 347 A CB -0.728 18.279 19.000 0.011 0.000 0.819 347 A HN 0.600 nan 8.150 nan 0.000 0.442 348 R N -0.493 119.994 120.500 -0.021 0.000 2.092 348 R HA -0.036 4.305 4.340 0.001 0.000 0.231 348 R C 1.821 178.109 176.300 -0.019 0.000 1.119 348 R CA 1.552 57.626 56.100 -0.044 0.000 0.970 348 R CB -0.311 29.920 30.300 -0.115 0.000 0.864 348 R HN 0.582 nan 8.270 nan 0.000 0.440 349 I N -0.477 120.098 120.570 0.010 0.000 2.406 349 I HA -0.276 3.895 4.170 0.001 0.000 0.249 349 I C 2.315 178.399 176.117 -0.056 0.000 1.122 349 I CA 0.566 61.867 61.300 0.000 0.000 1.431 349 I CB -0.132 37.886 38.000 0.029 0.000 1.087 349 I HN 0.268 nan 8.210 nan 0.000 0.424 350 C N 0.482 119.751 119.300 -0.053 0.000 2.432 350 C HA -0.148 4.312 4.460 0.001 0.000 0.277 350 C C 2.738 177.678 174.990 -0.084 0.000 1.249 350 C CA 0.552 59.522 59.018 -0.080 0.000 1.725 350 C CB -0.902 26.809 27.740 -0.049 0.000 2.028 350 C HN 0.465 nan 8.230 nan 0.000 0.477 351 L N 0.741 121.926 121.223 -0.063 0.000 2.042 351 L HA -0.196 4.144 4.340 0.001 0.000 0.210 351 L C 2.717 179.556 176.870 -0.052 0.000 1.076 351 L CA 1.911 56.709 54.840 -0.070 0.000 0.749 351 L CB -0.489 41.538 42.059 -0.053 0.000 0.893 351 L HN 0.375 nan 8.230 nan 0.000 0.432 352 E N 0.002 120.180 120.200 -0.037 0.000 2.072 352 E HA -0.187 4.164 4.350 0.001 0.000 0.191 352 E C 2.018 178.623 176.600 0.007 0.000 0.985 352 E CA 1.515 57.910 56.400 -0.007 0.000 0.801 352 E CB -0.120 29.581 29.700 0.001 0.000 0.750 352 E HN 0.429 nan 8.360 nan 0.000 0.452 353 A N 0.509 123.281 122.820 -0.079 0.000 1.933 353 A HA -0.256 4.065 4.320 0.001 0.000 0.218 353 A C 2.232 179.835 177.584 0.031 0.000 1.175 353 A CA 1.820 53.740 52.037 -0.194 0.000 0.628 353 A CB -0.738 17.915 19.000 -0.578 0.000 0.814 353 A HN 0.430 nan 8.150 nan 0.000 0.444 354 Q N -0.290 119.503 119.800 -0.011 0.000 2.135 354 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 354 Q C 2.249 178.299 176.000 0.084 0.000 0.981 354 Q CA 1.770 57.587 55.803 0.024 0.000 0.856 354 Q CB -0.174 28.512 28.738 -0.086 0.000 0.902 354 Q HN 0.614 nan 8.270 nan 0.000 0.425 355 S N -0.136 115.608 115.700 0.074 0.000 2.365 355 S HA -0.192 4.278 4.470 0.001 0.000 0.225 355 S C 1.775 176.482 174.600 0.179 0.000 1.039 355 S CA 1.267 59.526 58.200 0.099 0.000 1.033 355 S CB -0.264 62.980 63.200 0.073 0.000 0.887 355 S HN 0.591 nan 8.310 nan 0.000 0.447 356 A N 0.098 123.076 122.820 0.264 0.000 2.123 356 A HA 0.290 4.611 4.320 0.001 0.000 0.214 356 A C 0.765 178.581 177.584 0.387 0.000 1.152 356 A CA -0.021 52.209 52.037 0.322 0.000 0.728 356 A CB -0.221 18.996 19.000 0.362 0.000 0.814 356 A HN 0.389 nan 8.150 nan 0.000 0.464 357 L N 0.808 122.278 121.223 0.412 0.000 2.453 357 L HA 0.171 4.511 4.340 0.001 0.000 0.272 357 L C 0.072 177.078 176.870 0.226 0.000 1.182 357 L CA 0.034 55.085 54.840 0.352 0.000 0.858 357 L CB 0.200 42.475 42.059 0.360 0.000 1.120 357 L HN 0.232 nan 8.230 nan 0.000 0.474 358 N N 2.979 121.727 118.700 0.079 0.000 2.918 358 N HA 0.082 4.823 4.740 0.001 0.000 0.247 358 N C 0.560 176.185 175.510 0.191 0.000 1.117 358 N CA -0.097 52.943 53.050 -0.018 0.000 1.005 358 N CB 0.474 38.691 38.487 -0.450 0.000 1.297 358 N HN 0.671 nan 8.380 nan 0.000 0.513 359 E N 0.589 120.969 120.200 0.300 0.000 2.118 359 E HA -0.217 4.134 4.350 0.001 0.000 0.195 359 E C 0.923 177.769 176.600 0.410 0.000 0.992 359 E CA 1.229 57.862 56.400 0.387 0.000 0.804 359 E CB -0.162 29.774 29.700 0.393 0.000 0.741 359 E HN 0.590 nan 8.360 nan 0.000 0.458 360 Y N 0.527 120.909 120.300 0.138 0.000 2.145 360 Y HA -0.221 4.330 4.550 0.002 0.000 0.286 360 Y C 2.101 178.001 175.900 0.000 0.000 1.145 360 Y CA 1.098 59.085 58.100 -0.188 0.000 1.148 360 Y CB -0.411 37.867 38.460 -0.304 0.000 0.981 360 Y HN -0.130 nan 8.280 nan 0.000 0.507 361 V N -0.037 119.863 119.914 -0.023 0.000 2.343 361 V HA -0.316 3.804 4.120 0.001 0.000 0.247 361 V C 2.282 178.360 176.094 -0.027 0.000 1.051 361 V CA 2.152 64.384 62.300 -0.112 0.000 1.036 361 V CB -0.938 30.834 31.823 -0.084 0.000 0.654 361 V HN 0.517 nan 8.190 nan 0.000 0.451 362 F N -0.375 119.553 119.950 -0.037 0.000 2.095 362 F HA -0.288 4.239 4.527 0.001 0.000 0.298 362 F C 2.254 178.085 175.800 0.051 0.000 1.104 362 F CA 2.075 60.085 58.000 0.016 0.000 1.232 362 F CB -0.238 38.810 39.000 0.080 0.000 0.987 362 F HN 0.262 nan 8.300 nan 0.000 0.475 363 F N 1.800 121.859 119.950 0.182 0.000 2.043 363 F HA -0.312 4.216 4.527 0.001 0.000 0.297 363 F C 2.237 178.053 175.800 0.027 0.000 1.121 363 F CA 2.108 60.170 58.000 0.104 0.000 1.199 363 F CB -1.220 37.803 39.000 0.039 0.000 0.968 363 F HN -0.074 nan 8.300 nan 0.000 0.478 364 N N 0.290 118.672 118.700 -0.531 0.000 2.166 364 N HA -0.155 4.586 4.740 0.001 0.000 0.186 364 N C 2.043 177.361 175.510 -0.320 0.000 1.019 364 N CA 1.575 54.244 53.050 -0.635 0.000 0.856 364 N CB -0.595 37.533 38.487 -0.598 0.000 0.993 364 N HN 0.322 nan 8.380 nan 0.000 0.426 365 S N 1.204 116.800 115.700 -0.174 0.000 2.368 365 S HA -0.010 4.461 4.470 0.001 0.000 0.225 365 S C 2.138 176.711 174.600 -0.044 0.000 1.030 365 S CA 0.641 58.780 58.200 -0.101 0.000 0.999 365 S CB -0.128 63.016 63.200 -0.094 0.000 0.844 365 S HN 0.261 nan 8.310 nan 0.000 0.459 366 I N 1.336 121.924 120.570 0.030 0.000 2.179 366 I HA -0.191 3.979 4.170 0.001 0.000 0.242 366 I C 2.622 178.776 176.117 0.062 0.000 1.088 366 I CA 1.142 62.472 61.300 0.050 0.000 1.357 366 I CB -0.279 37.751 38.000 0.050 0.000 1.051 366 I HN 0.189 nan 8.210 nan 0.000 0.409 367 K N 1.145 121.584 120.400 0.066 0.000 2.059 367 K HA -0.278 4.043 4.320 0.001 0.000 0.212 367 K C 2.084 178.666 176.600 -0.030 0.000 1.050 367 K CA 1.889 58.194 56.287 0.030 0.000 0.927 367 K CB -0.098 32.214 32.500 -0.313 0.000 0.714 367 K HN 0.088 nan 8.250 nan 0.000 0.447 368 K N 0.367 120.717 120.400 -0.085 0.000 2.362 368 K HA 0.002 4.323 4.320 0.001 0.000 0.200 368 K C 1.661 178.239 176.600 -0.037 0.000 1.046 368 K CA 0.546 56.789 56.287 -0.074 0.000 0.952 368 K CB 0.165 32.609 32.500 -0.094 0.000 0.753 368 K HN 0.143 nan 8.250 nan 0.000 0.466 369 L N 0.472 121.687 121.223 -0.013 0.000 2.585 369 L HA 0.068 4.409 4.340 0.001 0.000 0.226 369 L C 0.009 176.895 176.870 0.026 0.000 1.113 369 L CA -0.191 54.649 54.840 -0.000 0.000 0.876 369 L CB 0.238 42.294 42.059 -0.005 0.000 1.072 369 L HN 0.099 nan 8.230 nan 0.000 0.468 370 Q N 0.343 120.171 119.800 0.046 0.000 2.314 370 Q HA 0.055 4.395 4.340 0.001 0.000 0.258 370 Q C -0.050 175.993 176.000 0.072 0.000 0.954 370 Q CA 0.093 55.943 55.803 0.078 0.000 0.890 370 Q CB 0.460 29.270 28.738 0.119 0.000 1.210 370 Q HN 0.155 nan 8.270 nan 0.000 0.410 371 H N 2.752 121.829 119.070 0.012 0.000 3.001 371 H HA 0.110 4.667 4.556 0.002 0.000 0.334 371 H C -0.741 174.590 175.328 0.005 0.000 1.034 371 H CA 0.421 56.471 56.048 0.004 0.000 1.420 371 H CB 0.395 30.157 29.762 0.001 0.000 1.405 371 H HN 0.478 nan 8.280 nan 0.000 0.593 372 I N 7.723 127.912 120.570 -0.635 0.000 2.433 372 I HA 0.199 4.370 4.170 0.001 0.000 0.292 372 I C -1.862 173.902 176.117 -0.588 0.000 1.001 372 I CA -2.027 59.017 61.300 -0.427 0.000 1.119 372 I CB 2.110 39.976 38.000 -0.224 0.000 1.289 372 I HN 0.557 nan 8.210 nan 0.000 0.438 373 P HA 0.249 nan 4.420 nan 0.000 0.276 373 P C -0.724 176.569 177.300 -0.011 0.000 1.230 373 P CA -0.304 62.742 63.100 -0.091 0.000 0.776 373 P CB 0.718 32.400 31.700 -0.030 0.000 0.888 374 M N 1.210 120.805 119.600 -0.008 0.000 2.198 374 M HA 0.145 4.626 4.480 0.001 0.000 0.315 374 M C 1.278 177.588 176.300 0.016 0.000 1.134 374 M CA -0.149 55.169 55.300 0.031 0.000 1.171 374 M CB 0.194 32.811 32.600 0.028 0.000 1.413 374 M HN 0.428 nan 8.290 nan 0.000 0.467 375 S N 0.917 116.624 115.700 0.010 0.000 2.600 375 S HA 0.394 4.864 4.470 0.001 0.000 0.265 375 S C 0.971 175.547 174.600 -0.040 0.000 1.325 375 S CA -0.345 57.832 58.200 -0.038 0.000 1.002 375 S CB 1.091 64.246 63.200 -0.074 0.000 0.921 375 S HN 0.733 nan 8.310 nan 0.000 0.554 376 A N 1.842 124.616 122.820 -0.076 0.000 1.865 376 A HA -0.176 4.145 4.320 0.001 0.000 0.217 376 A C 1.992 179.607 177.584 0.053 0.000 1.191 376 A CA 1.861 53.897 52.037 -0.001 0.000 0.623 376 A CB -1.431 17.602 19.000 0.055 0.000 0.826 376 A HN 1.023 nan 8.150 nan 0.000 0.444 377 D N -0.011 120.404 120.400 0.024 0.000 2.133 377 D HA -0.269 4.372 4.640 0.001 0.000 0.195 377 D C 1.708 178.060 176.300 0.087 0.000 0.997 377 D CA 1.774 55.858 54.000 0.140 0.000 0.840 377 D CB -0.839 40.048 40.800 0.145 0.000 0.947 377 D HN 0.672 nan 8.370 nan 0.000 0.452 378 E N 0.918 121.152 120.200 0.057 0.000 2.072 378 E HA -0.084 4.267 4.350 0.001 0.000 0.191 378 E C 2.164 178.785 176.600 0.034 0.000 0.985 378 E CA 1.363 57.820 56.400 0.095 0.000 0.801 378 E CB -0.252 29.516 29.700 0.114 0.000 0.750 378 E HN 0.328 nan 8.360 nan 0.000 0.452 379 A N 0.175 122.998 122.820 0.006 0.000 1.969 379 A HA -0.107 4.213 4.320 0.001 0.000 0.218 379 A C 2.377 179.935 177.584 -0.043 0.000 1.169 379 A CA 1.301 53.318 52.037 -0.034 0.000 0.635 379 A CB -0.499 18.491 19.000 -0.017 0.000 0.810 379 A HN 0.234 nan 8.150 nan 0.000 0.445 380 V N -0.957 118.954 119.914 -0.004 0.000 2.358 380 V HA -0.286 3.834 4.120 0.001 0.000 0.246 380 V C 2.612 178.691 176.094 -0.025 0.000 1.047 380 V CA 2.008 64.305 62.300 -0.005 0.000 1.035 380 V CB -0.865 30.975 31.823 0.029 0.000 0.658 380 V HN 0.729 nan 8.190 nan 0.000 0.452 381 C N -1.041 118.253 119.300 -0.010 0.000 2.462 381 C HA -0.123 4.338 4.460 0.001 0.000 0.278 381 C C 3.232 178.149 174.990 -0.122 0.000 1.253 381 C CA 1.321 60.338 59.018 -0.002 0.000 1.713 381 C CB -0.941 26.872 27.740 0.122 0.000 2.049 381 C HN 0.614 nan 8.230 nan 0.000 0.477 382 S N 0.868 116.340 115.700 -0.380 0.000 2.372 382 S HA -0.205 4.265 4.470 0.001 0.000 0.227 382 S C 1.999 176.536 174.600 -0.105 0.000 1.044 382 S CA 2.386 60.241 58.200 -0.575 0.000 1.050 382 S CB -0.308 62.477 63.200 -0.691 0.000 0.901 382 S HN 0.655 nan 8.310 nan 0.000 0.447 383 S N 0.883 116.537 115.700 -0.077 0.000 2.406 383 S HA 0.185 4.656 4.470 0.001 0.000 0.228 383 S C 2.179 176.767 174.600 -0.020 0.000 1.020 383 S CA 0.788 58.983 58.200 -0.009 0.000 0.965 383 S CB -0.515 62.673 63.200 -0.020 0.000 0.798 383 S HN 0.692 nan 8.310 nan 0.000 0.488 384 A N 1.240 124.028 122.820 -0.052 0.000 1.902 384 A HA -0.054 4.267 4.320 0.001 0.000 0.217 384 A C 2.285 179.810 177.584 -0.097 0.000 1.181 384 A CA 1.498 53.494 52.037 -0.068 0.000 0.623 384 A CB -0.854 18.107 19.000 -0.065 0.000 0.818 384 A HN 0.347 nan 8.150 nan 0.000 0.443 385 V N 0.509 120.343 119.914 -0.133 0.000 2.427 385 V HA -0.244 3.876 4.120 0.001 0.000 0.248 385 V C 2.356 178.264 176.094 -0.311 0.000 1.051 385 V CA 2.211 64.342 62.300 -0.282 0.000 1.048 385 V CB -1.146 30.453 31.823 -0.373 0.000 0.666 385 V HN 0.759 nan 8.190 nan 0.000 0.456 386 N N 0.350 118.973 118.700 -0.128 0.000 2.104 386 N HA -0.187 4.554 4.740 0.001 0.000 0.190 386 N C 1.915 177.492 175.510 0.111 0.000 1.024 386 N CA 1.833 54.977 53.050 0.156 0.000 0.853 386 N CB -0.156 38.528 38.487 0.327 0.000 1.008 386 N HN 0.382 nan 8.380 nan 0.000 0.424 387 S N -0.787 114.923 115.700 0.017 0.000 2.382 387 S HA -0.096 4.374 4.470 0.001 0.000 0.228 387 S C 2.020 176.592 174.600 -0.047 0.000 1.027 387 S CA 0.943 59.130 58.200 -0.020 0.000 0.991 387 S CB -0.359 62.804 63.200 -0.061 0.000 0.823 387 S HN 0.186 nan 8.310 nan 0.000 0.469 388 V N 0.670 120.521 119.914 -0.104 0.000 2.252 388 V HA -0.245 3.876 4.120 0.001 0.000 0.249 388 V C 1.969 177.961 176.094 -0.170 0.000 1.056 388 V CA 1.885 64.074 62.300 -0.185 0.000 1.022 388 V CB -0.824 30.798 31.823 -0.334 0.000 0.641 388 V HN 0.487 nan 8.190 nan 0.000 0.445 389 Y N 0.395 120.662 120.300 -0.056 0.000 2.224 389 Y HA -0.170 4.381 4.550 0.001 0.000 0.289 389 Y C 2.563 178.450 175.900 -0.022 0.000 1.146 389 Y CA 1.678 59.764 58.100 -0.022 0.000 1.182 389 Y CB -0.304 38.188 38.460 0.055 0.000 0.983 389 Y HN 0.349 nan 8.280 nan 0.000 0.524 390 E N -0.936 119.352 120.200 0.146 0.000 2.107 390 E HA -0.134 4.217 4.350 0.001 0.000 0.191 390 E C 1.974 178.601 176.600 0.046 0.000 0.982 390 E CA 1.689 58.139 56.400 0.084 0.000 0.809 390 E CB -0.117 29.626 29.700 0.072 0.000 0.756 390 E HN 0.523 nan 8.360 nan 0.000 0.459 391 T N -1.930 112.638 114.554 0.024 0.000 3.044 391 T HA 0.115 4.465 4.350 0.001 0.000 0.250 391 T C 0.514 175.273 174.700 0.097 0.000 1.081 391 T CA -0.219 61.909 62.100 0.048 0.000 1.040 391 T CB 0.013 68.861 68.868 -0.034 0.000 0.962 391 T HN -0.016 nan 8.240 nan 0.000 0.506 392 K N 1.239 121.664 120.400 0.042 0.000 3.150 392 K HA -0.110 4.211 4.320 0.001 0.000 0.267 392 K C 0.292 176.909 176.600 0.029 0.000 1.028 392 K CA 0.069 56.368 56.287 0.019 0.000 0.753 392 K CB -2.283 30.241 32.500 0.040 0.000 1.288 392 K HN 0.716 nan 8.250 nan 0.000 0.473 393 A N 1.127 123.953 122.820 0.010 0.000 2.466 393 A HA 0.090 4.411 4.320 0.001 0.000 0.238 393 A C 1.025 178.589 177.584 -0.035 0.000 1.074 393 A CA 0.196 52.250 52.037 0.028 0.000 0.774 393 A CB 0.321 19.320 19.000 -0.003 0.000 1.015 393 A HN 0.397 nan 8.150 nan 0.000 0.498 394 K N 0.100 120.491 120.400 -0.014 0.000 2.374 394 K HA 0.434 4.755 4.320 0.001 0.000 0.202 394 K C 0.043 176.596 176.600 -0.078 0.000 1.040 394 K CA 0.798 57.063 56.287 -0.036 0.000 1.085 394 K CB 0.702 33.207 32.500 0.009 0.000 0.873 394 K HN 0.805 nan 8.250 nan 0.000 0.539 395 A N 0.961 123.739 122.820 -0.069 0.000 2.610 395 A HA 0.719 5.040 4.320 0.001 0.000 0.291 395 A C -1.862 175.678 177.584 -0.073 0.000 1.086 395 A CA -0.680 51.300 52.037 -0.095 0.000 0.677 395 A CB 1.552 20.558 19.000 0.010 0.000 1.278 395 A HN 0.106 nan 8.150 nan 0.000 0.414 396 M N 1.068 120.620 119.600 -0.081 0.000 2.393 396 M HA 0.626 5.107 4.480 0.001 0.000 0.299 396 M C -1.918 174.370 176.300 -0.020 0.000 1.103 396 M CA -0.609 54.655 55.300 -0.060 0.000 0.910 396 M CB 2.221 34.766 32.600 -0.092 0.000 1.659 396 M HN 0.512 nan 8.290 nan 0.000 0.445 397 V N 4.120 124.034 119.914 -0.000 0.000 2.487 397 V HA 0.671 4.792 4.120 0.001 0.000 0.298 397 V C -1.185 174.921 176.094 0.020 0.000 1.028 397 V CA -0.770 61.543 62.300 0.021 0.000 0.860 397 V CB 1.795 33.645 31.823 0.045 0.000 0.991 397 V HN 0.634 nan 8.190 nan 0.000 0.427 398 V N 6.800 126.725 119.914 0.018 0.000 2.577 398 V HA 0.548 4.669 4.120 0.001 0.000 0.303 398 V C -0.609 175.500 176.094 0.026 0.000 1.042 398 V CA -0.520 61.797 62.300 0.028 0.000 0.872 398 V CB 1.912 33.747 31.823 0.019 0.000 0.998 398 V HN 0.744 nan 8.190 nan 0.000 0.423 399 L N 5.839 127.088 121.223 0.043 0.000 2.278 399 L HA 0.588 4.928 4.340 0.001 0.000 0.287 399 L C 0.170 177.052 176.870 0.020 0.000 1.072 399 L CA 0.223 55.067 54.840 0.006 0.000 0.819 399 L CB 1.203 43.246 42.059 -0.027 0.000 1.176 399 L HN 0.699 nan 8.230 nan 0.000 0.435 400 S N 2.369 118.079 115.700 0.016 0.000 2.668 400 S HA 0.356 4.826 4.470 0.001 0.000 0.277 400 S C 0.215 174.838 174.600 0.039 0.000 1.170 400 S CA -0.709 57.510 58.200 0.032 0.000 0.994 400 S CB 1.289 64.511 63.200 0.037 0.000 1.051 400 S HN 0.719 nan 8.310 nan 0.000 0.484 401 N N 1.649 120.375 118.700 0.044 0.000 2.278 401 N HA -0.019 4.722 4.740 0.001 0.000 0.181 401 N C 1.839 177.384 175.510 0.058 0.000 1.023 401 N CA 1.109 54.194 53.050 0.058 0.000 0.862 401 N CB -0.015 38.506 38.487 0.056 0.000 1.003 401 N HN 0.717 nan 8.380 nan 0.000 0.431 402 T N -3.011 111.574 114.554 0.050 0.000 3.067 402 T HA 0.275 4.626 4.350 0.001 0.000 0.261 402 T C 1.626 176.351 174.700 0.041 0.000 1.110 402 T CA 0.805 62.932 62.100 0.045 0.000 1.113 402 T CB 0.158 69.052 68.868 0.043 0.000 0.917 402 T HN 0.328 nan 8.240 nan 0.000 0.499 403 G N 1.347 110.172 108.800 0.043 0.000 2.213 403 G HA2 -0.292 3.669 3.960 0.001 0.000 0.236 403 G HA3 -0.292 3.669 3.960 0.001 0.000 0.236 403 G C 1.135 176.058 174.900 0.039 0.000 0.991 403 G CA 0.329 45.452 45.100 0.038 0.000 0.629 403 G HN 0.489 nan 8.290 nan 0.000 0.517 404 R N 0.790 121.316 120.500 0.043 0.000 2.094 404 R HA -0.085 4.255 4.340 0.001 0.000 0.239 404 R C 2.757 179.090 176.300 0.055 0.000 1.137 404 R CA 2.104 58.233 56.100 0.047 0.000 0.943 404 R CB -0.530 29.802 30.300 0.054 0.000 0.850 404 R HN 0.448 nan 8.270 nan 0.000 0.433 405 S N 0.403 116.140 115.700 0.062 0.000 2.399 405 S HA -0.112 4.359 4.470 0.001 0.000 0.231 405 S C 1.976 176.610 174.600 0.058 0.000 1.022 405 S CA 1.080 59.321 58.200 0.069 0.000 0.983 405 S CB -0.085 63.157 63.200 0.070 0.000 0.803 405 S HN 0.476 nan 8.310 nan 0.000 0.480 406 A N 2.152 124.998 122.820 0.044 0.000 1.873 406 A HA -0.077 4.244 4.320 0.001 0.000 0.215 406 A C 2.152 179.755 177.584 0.032 0.000 1.186 406 A CA 1.135 53.191 52.037 0.032 0.000 0.616 406 A CB -0.430 18.584 19.000 0.024 0.000 0.823 406 A HN 0.407 nan 8.150 nan 0.000 0.442 407 R N -1.260 119.259 120.500 0.031 0.000 2.148 407 R HA -0.037 4.304 4.340 0.001 0.000 0.227 407 R C 1.935 178.251 176.300 0.026 0.000 1.103 407 R CA 1.067 57.179 56.100 0.020 0.000 0.983 407 R CB -0.403 29.907 30.300 0.017 0.000 0.874 407 R HN 0.435 nan 8.270 nan 0.000 0.451 408 L N 0.425 121.683 121.223 0.057 0.000 2.072 408 L HA -0.105 4.236 4.340 0.001 0.000 0.205 408 L C 2.029 179.002 176.870 0.171 0.000 1.079 408 L CA 1.460 56.362 54.840 0.103 0.000 0.752 408 L CB -0.166 41.965 42.059 0.119 0.000 0.906 408 L HN -0.104 nan 8.230 nan 0.000 0.436 409 V N -0.393 119.598 119.914 0.128 0.000 2.307 409 V HA -0.220 3.901 4.120 0.001 0.000 0.245 409 V C 2.729 178.890 176.094 0.112 0.000 1.045 409 V CA 1.457 63.839 62.300 0.137 0.000 1.024 409 V CB -1.410 30.449 31.823 0.060 0.000 0.651 409 V HN 0.519 nan 8.190 nan 0.000 0.449 410 A N 0.015 122.861 122.820 0.043 0.000 1.972 410 A HA -0.280 4.041 4.320 0.001 0.000 0.219 410 A C 2.310 179.867 177.584 -0.045 0.000 1.169 410 A CA 2.141 54.177 52.037 -0.002 0.000 0.635 410 A CB -0.589 18.404 19.000 -0.013 0.000 0.810 410 A HN 0.553 nan 8.150 nan 0.000 0.446 411 K N -1.556 118.802 120.400 -0.070 0.000 2.144 411 K HA -0.240 4.081 4.320 0.001 0.000 0.209 411 K C 1.169 177.581 176.600 -0.313 0.000 1.047 411 K CA 2.148 58.298 56.287 -0.228 0.000 0.927 411 K CB -0.336 31.964 32.500 -0.332 0.000 0.716 411 K HN 0.580 nan 8.250 nan 0.000 0.454 412 Y N 0.508 120.850 120.300 0.069 0.000 2.466 412 Y HA 0.214 4.765 4.550 0.002 0.000 0.272 412 Y C -0.157 175.844 175.900 0.168 0.000 1.169 412 Y CA -0.088 58.136 58.100 0.206 0.000 1.285 412 Y CB 0.488 39.127 38.460 0.299 0.000 1.078 412 Y HN -0.033 nan 8.280 nan 0.000 0.523 413 R N -0.046 120.501 120.500 0.077 0.000 3.079 413 R HA -0.149 4.192 4.340 0.001 0.000 0.254 413 R C -2.967 173.404 176.300 0.117 0.000 0.900 413 R CA 0.199 56.299 56.100 -0.000 0.000 0.641 413 R CB -1.890 28.290 30.300 -0.199 0.000 1.307 413 R HN 0.260 nan 8.270 nan 0.000 0.477 414 P HA 0.017 nan 4.420 nan 0.000 0.273 414 P C 0.265 177.515 177.300 -0.083 0.000 1.250 414 P CA -0.181 62.821 63.100 -0.162 0.000 0.793 414 P CB 0.427 31.984 31.700 -0.238 0.000 1.011 415 N N -0.834 117.710 118.700 -0.260 0.000 2.320 415 N HA 0.116 4.857 4.740 0.001 0.000 0.237 415 N C -0.167 175.346 175.510 0.005 0.000 1.129 415 N CA -0.509 52.534 53.050 -0.012 0.000 0.854 415 N CB -1.200 37.321 38.487 0.056 0.000 1.083 415 N HN 0.452 nan 8.380 nan 0.000 0.504 416 C N -2.642 116.586 119.300 -0.120 0.000 3.080 416 C HA 0.786 5.247 4.460 0.001 0.000 0.307 416 C C -3.009 171.623 174.990 -0.596 0.000 1.311 416 C CA -2.028 56.814 59.018 -0.294 0.000 1.533 416 C CB 1.640 29.223 27.740 -0.261 0.000 1.970 416 C HN 0.028 nan 8.230 nan 0.000 0.467 417 P HA 0.428 nan 4.420 nan 0.000 0.271 417 P C -0.837 176.206 177.300 -0.429 0.000 1.216 417 P CA 0.149 62.664 63.100 -0.975 0.000 0.776 417 P CB 0.284 31.159 31.700 -1.374 0.000 0.881 418 I N 2.365 122.785 120.570 -0.250 0.000 2.315 418 I HA 0.185 4.356 4.170 0.001 0.000 0.291 418 I C -0.200 175.885 176.117 -0.053 0.000 1.006 418 I CA -0.709 60.521 61.300 -0.116 0.000 1.265 418 I CB 1.197 39.156 38.000 -0.069 0.000 1.387 418 I HN -0.027 nan 8.210 nan 0.000 0.475 419 V N 6.311 126.220 119.914 -0.008 0.000 2.333 419 V HA 0.156 4.277 4.120 0.001 0.000 0.274 419 V C -0.071 176.015 176.094 -0.014 0.000 1.028 419 V CA -0.540 61.778 62.300 0.029 0.000 0.851 419 V CB 1.292 33.199 31.823 0.141 0.000 1.000 419 V HN 0.863 nan 8.190 nan 0.000 0.456 420 C N 7.173 126.446 119.300 -0.046 0.000 2.285 420 C HA 0.670 5.131 4.460 0.001 0.000 0.335 420 C C 0.114 175.074 174.990 -0.050 0.000 1.267 420 C CA -0.331 58.668 59.018 -0.032 0.000 1.762 420 C CB 0.032 27.762 27.740 -0.015 0.000 2.365 420 C HN 0.687 nan 8.230 nan 0.000 0.527 421 V N 6.846 126.740 119.914 -0.032 0.000 2.364 421 V HA 0.550 4.671 4.120 0.001 0.000 0.272 421 V C 0.560 176.649 176.094 -0.008 0.000 1.036 421 V CA 0.100 62.380 62.300 -0.033 0.000 0.880 421 V CB 1.260 33.046 31.823 -0.062 0.000 0.991 421 V HN 0.982 nan 8.190 nan 0.000 0.460 422 T N 2.027 116.608 114.554 0.045 0.000 2.906 422 T HA 0.427 4.778 4.350 0.001 0.000 0.295 422 T C 0.773 175.560 174.700 0.145 0.000 1.061 422 T CA 0.219 62.372 62.100 0.089 0.000 1.000 422 T CB 1.913 70.845 68.868 0.107 0.000 1.103 422 T HN 0.819 nan 8.240 nan 0.000 0.486 423 T N 0.906 115.551 114.554 0.151 0.000 3.122 423 T HA 0.425 4.775 4.350 0.001 0.000 0.250 423 T C 0.531 175.453 174.700 0.370 0.000 1.067 423 T CA -0.270 61.932 62.100 0.170 0.000 0.966 423 T CB -0.100 68.852 68.868 0.140 0.000 1.002 423 T HN 0.419 nan 8.240 nan 0.000 0.542 424 R N 0.298 121.023 120.500 0.375 0.000 2.502 424 R HA 0.520 4.861 4.340 0.001 0.000 0.300 424 R C 0.246 176.633 176.300 0.145 0.000 0.984 424 R CA -0.808 55.450 56.100 0.263 0.000 0.882 424 R CB 1.241 31.621 30.300 0.132 0.000 1.180 424 R HN -0.066 nan 8.270 nan 0.000 0.444 425 L N 2.416 123.566 121.223 -0.121 0.000 2.042 425 L HA -0.180 4.161 4.340 0.001 0.000 0.210 425 L C 2.180 178.981 176.870 -0.116 0.000 1.076 425 L CA 1.855 56.522 54.840 -0.289 0.000 0.749 425 L CB -0.633 41.153 42.059 -0.456 0.000 0.893 425 L HN 0.722 nan 8.230 nan 0.000 0.432 426 Q N -1.285 118.474 119.800 -0.069 0.000 2.096 426 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 426 Q C 1.988 177.981 176.000 -0.012 0.000 0.982 426 Q CA 2.378 58.157 55.803 -0.040 0.000 0.850 426 Q CB 0.020 28.742 28.738 -0.028 0.000 0.901 426 Q HN 0.462 nan 8.270 nan 0.000 0.422 427 T N -0.131 114.431 114.554 0.015 0.000 2.684 427 T HA -0.219 4.132 4.350 0.001 0.000 0.267 427 T C 1.915 176.629 174.700 0.025 0.000 1.036 427 T CA 1.383 63.502 62.100 0.031 0.000 1.148 427 T CB -0.587 68.314 68.868 0.056 0.000 0.863 427 T HN 0.461 nan 8.240 nan 0.000 0.436 428 C N 1.458 120.773 119.300 0.024 0.000 2.385 428 C HA -0.130 4.331 4.460 0.001 0.000 0.275 428 C C 2.864 177.855 174.990 0.000 0.000 1.207 428 C CA 0.746 59.771 59.018 0.011 0.000 1.760 428 C CB -1.112 26.628 27.740 -0.000 0.000 2.051 428 C HN 0.565 nan 8.230 nan 0.000 0.467 429 R N 0.273 120.764 120.500 -0.015 0.000 2.066 429 R HA -0.149 4.192 4.340 0.001 0.000 0.232 429 R C 2.320 178.623 176.300 0.004 0.000 1.131 429 R CA 1.403 57.495 56.100 -0.013 0.000 0.955 429 R CB -0.473 29.808 30.300 -0.033 0.000 0.851 429 R HN 0.666 nan 8.270 nan 0.000 0.432 430 Q N 0.590 120.394 119.800 0.006 0.000 2.170 430 Q HA -0.066 4.274 4.340 0.001 0.000 0.203 430 Q C 1.944 177.962 176.000 0.031 0.000 0.976 430 Q CA 0.944 56.758 55.803 0.019 0.000 0.858 430 Q CB 0.007 28.755 28.738 0.017 0.000 0.907 430 Q HN 0.345 nan 8.270 nan 0.000 0.433 431 L N 0.839 122.078 121.223 0.027 0.000 2.622 431 L HA -0.078 4.263 4.340 0.001 0.000 0.233 431 L C 1.126 178.017 176.870 0.035 0.000 1.156 431 L CA -0.047 54.810 54.840 0.029 0.000 0.866 431 L CB -0.156 41.917 42.059 0.023 0.000 0.980 431 L HN 0.173 nan 8.230 nan 0.000 0.448 432 N N 0.606 119.329 118.700 0.039 0.000 2.550 432 N HA -0.062 4.679 4.740 0.001 0.000 0.186 432 N C 1.504 177.049 175.510 0.060 0.000 1.110 432 N CA 0.783 53.862 53.050 0.048 0.000 0.912 432 N CB 0.022 38.536 38.487 0.044 0.000 0.968 432 N HN 0.531 nan 8.380 nan 0.000 0.448 433 I N -3.883 116.725 120.570 0.063 0.000 3.928 433 I HA 0.248 4.419 4.170 0.001 0.000 0.335 433 I C -0.316 175.825 176.117 0.040 0.000 1.325 433 I CA 0.023 61.362 61.300 0.065 0.000 1.107 433 I CB 0.097 38.152 38.000 0.091 0.000 1.014 433 I HN -0.288 nan 8.210 nan 0.000 0.400 434 T N 3.067 117.642 114.554 0.035 0.000 2.758 434 T HA 0.155 4.506 4.350 0.001 0.000 0.285 434 T C -0.118 174.596 174.700 0.024 0.000 0.981 434 T CA -0.268 61.845 62.100 0.021 0.000 0.965 434 T CB 1.201 70.080 68.868 0.018 0.000 0.927 434 T HN 0.280 nan 8.240 nan 0.000 0.448 435 Q N 2.251 122.059 119.800 0.013 0.000 2.333 435 Q HA 0.094 4.435 4.340 0.001 0.000 0.299 435 Q C 1.177 177.195 176.000 0.029 0.000 1.067 435 Q CA 1.510 57.323 55.803 0.018 0.000 0.943 435 Q CB 0.135 28.867 28.738 -0.010 0.000 1.233 435 Q HN 1.084 nan 8.270 nan 0.000 0.401 436 G N 2.548 111.391 108.800 0.072 0.000 2.168 436 G HA2 -0.241 3.720 3.960 0.001 0.000 0.263 436 G HA3 -0.241 3.720 3.960 0.001 0.000 0.263 436 G C -0.172 174.750 174.900 0.038 0.000 0.977 436 G CA 0.321 45.484 45.100 0.105 0.000 0.659 436 G HN 0.590 nan 8.290 nan 0.000 0.533 437 V N 0.160 120.097 119.914 0.038 0.000 2.513 437 V HA 0.664 4.785 4.120 0.001 0.000 0.299 437 V C 0.067 176.187 176.094 0.044 0.000 1.035 437 V CA -0.692 61.619 62.300 0.018 0.000 0.889 437 V CB 1.889 33.719 31.823 0.013 0.000 0.988 437 V HN 0.345 nan 8.190 nan 0.000 0.440 438 E N 1.791 122.014 120.200 0.039 0.000 2.248 438 E HA 0.593 4.943 4.350 0.001 0.000 0.267 438 E C -1.179 175.368 176.600 -0.089 0.000 0.877 438 E CA -0.458 55.969 56.400 0.044 0.000 0.759 438 E CB 2.249 32.077 29.700 0.214 0.000 1.182 438 E HN 0.680 nan 8.360 nan 0.000 0.418 439 S N 1.247 116.871 115.700 -0.127 0.000 2.509 439 S HA 0.522 4.993 4.470 0.001 0.000 0.297 439 S C -0.611 173.829 174.600 -0.266 0.000 1.118 439 S CA -0.761 57.351 58.200 -0.146 0.000 1.074 439 S CB 1.590 64.766 63.200 -0.040 0.000 1.038 439 S HN 0.231 nan 8.310 nan 0.000 0.498 440 V N 3.279 123.061 119.914 -0.221 0.000 2.487 440 V HA 0.426 4.546 4.120 0.001 0.000 0.298 440 V C -0.887 175.237 176.094 0.051 0.000 1.028 440 V CA -0.770 61.423 62.300 -0.179 0.000 0.860 440 V CB 1.254 32.929 31.823 -0.247 0.000 0.991 440 V HN 0.847 nan 8.190 nan 0.000 0.427 441 F N 6.052 125.985 119.950 -0.030 0.000 2.424 441 F HA 0.565 5.093 4.527 0.002 0.000 0.356 441 F C -0.677 175.173 175.800 0.085 0.000 1.110 441 F CA -1.209 56.806 58.000 0.024 0.000 1.161 441 F CB 0.735 39.734 39.000 -0.003 0.000 1.115 441 F HN 0.442 nan 8.300 nan 0.000 0.507 442 F N 6.928 126.472 119.950 -0.677 0.000 2.361 442 F HA 0.260 4.788 4.527 0.002 0.000 0.364 442 F C -0.030 175.161 175.800 -1.014 0.000 1.117 442 F CA -0.782 56.842 58.000 -0.627 0.000 1.071 442 F CB 0.292 39.113 39.000 -0.299 0.000 1.188 442 F HN 0.402 nan 8.300 nan 0.000 0.464 443 D N 5.437 125.065 120.400 -1.287 0.000 2.416 443 D HA 0.166 4.807 4.640 0.001 0.000 0.240 443 D C 0.997 176.919 176.300 -0.630 0.000 1.250 443 D CA 0.326 53.780 54.000 -0.910 0.000 0.967 443 D CB 1.288 41.808 40.800 -0.468 0.000 1.059 443 D HN 0.738 nan 8.370 nan 0.000 0.512 444 A N 3.727 126.349 122.820 -0.330 0.000 2.067 444 A HA -0.160 4.161 4.320 0.001 0.000 0.219 444 A C 1.690 179.124 177.584 -0.250 0.000 1.158 444 A CA 0.924 52.859 52.037 -0.171 0.000 0.661 444 A CB 0.095 19.104 19.000 0.014 0.000 0.801 444 A HN 0.405 nan 8.150 nan 0.000 0.452 445 D N 0.082 120.378 120.400 -0.174 0.000 2.149 445 D HA -0.105 4.536 4.640 0.001 0.000 0.201 445 D C 2.013 178.225 176.300 -0.147 0.000 0.972 445 D CA 1.752 55.674 54.000 -0.130 0.000 0.835 445 D CB -0.124 40.653 40.800 -0.039 0.000 0.966 445 D HN 0.799 nan 8.370 nan 0.000 0.476 446 K N -0.210 120.084 120.400 -0.176 0.000 2.323 446 K HA 0.156 4.477 4.320 0.001 0.000 0.197 446 K C 1.659 178.126 176.600 -0.221 0.000 1.043 446 K CA 0.464 56.648 56.287 -0.171 0.000 0.997 446 K CB 0.103 32.514 32.500 -0.148 0.000 0.807 446 K HN 0.076 nan 8.250 nan 0.000 0.497 447 L N 0.320 121.351 121.223 -0.321 0.000 2.609 447 L HA 0.345 4.685 4.340 0.001 0.000 0.230 447 L C 0.511 177.290 176.870 -0.152 0.000 1.087 447 L CA 0.132 54.769 54.840 -0.339 0.000 0.874 447 L CB 0.495 42.110 42.059 -0.742 0.000 1.114 447 L HN 0.533 nan 8.230 nan 0.000 0.488 448 G N -0.620 108.084 108.800 -0.159 0.000 2.612 448 G HA2 -0.210 3.751 3.960 0.001 0.000 0.686 448 G HA3 -0.210 3.751 3.960 0.001 0.000 0.686 448 G C -0.343 174.525 174.900 -0.054 0.000 1.274 448 G CA -0.401 44.630 45.100 -0.114 0.000 0.849 448 G HN 0.258 nan 8.290 nan 0.000 0.595 449 H N -0.037 119.106 119.070 0.122 0.000 2.547 449 H HA 0.245 4.802 4.556 0.001 0.000 0.272 449 H C 1.224 176.596 175.328 0.073 0.000 0.989 449 H CA 0.934 57.041 56.048 0.100 0.000 1.214 449 H CB 0.270 30.062 29.762 0.050 0.000 1.389 449 H HN 0.804 nan 8.280 nan 0.000 0.577 450 D N 0.756 121.262 120.400 0.176 0.000 2.828 450 D HA -0.166 4.475 4.640 0.001 0.000 0.241 450 D C 0.784 177.059 176.300 -0.041 0.000 1.142 450 D CA 0.300 54.328 54.000 0.047 0.000 0.755 450 D CB -0.651 40.087 40.800 -0.103 0.000 1.014 450 D HN 0.388 nan 8.370 nan 0.000 0.420 451 E N -0.260 119.941 120.200 0.002 0.000 2.118 451 E HA -0.114 4.237 4.350 0.001 0.000 0.195 451 E C 2.159 178.714 176.600 -0.075 0.000 0.992 451 E CA 1.443 57.829 56.400 -0.024 0.000 0.804 451 E CB -0.357 29.345 29.700 0.003 0.000 0.741 451 E HN 0.603 nan 8.360 nan 0.000 0.458 452 G N 0.720 109.452 108.800 -0.113 0.000 2.920 452 G HA2 -0.130 3.831 3.960 0.001 0.000 0.208 452 G HA3 -0.130 3.831 3.960 0.001 0.000 0.208 452 G C 0.528 175.289 174.900 -0.231 0.000 1.159 452 G CA 0.173 45.186 45.100 -0.144 0.000 0.784 452 G HN 0.032 nan 8.290 nan 0.000 0.535 453 K N -0.583 119.636 120.400 -0.300 0.000 3.572 453 K HA -0.255 4.066 4.320 0.001 0.000 0.306 453 K C 1.283 177.633 176.600 -0.417 0.000 1.286 453 K CA 1.855 57.874 56.287 -0.445 0.000 1.010 453 K CB -1.392 30.638 32.500 -0.783 0.000 1.268 453 K HN 0.558 nan 8.250 nan 0.000 0.438 454 E N 0.508 120.489 120.200 -0.365 0.000 2.106 454 E HA -0.091 4.260 4.350 0.001 0.000 0.192 454 E C 1.850 178.326 176.600 -0.206 0.000 0.984 454 E CA 1.624 57.857 56.400 -0.279 0.000 0.806 454 E CB -0.366 29.171 29.700 -0.272 0.000 0.750 454 E HN 0.713 nan 8.360 nan 0.000 0.458 455 H N 0.340 119.322 119.070 -0.147 0.000 2.326 455 H HA 0.084 4.641 4.556 0.001 0.000 0.301 455 H C 2.122 177.313 175.328 -0.228 0.000 1.081 455 H CA 1.096 57.086 56.048 -0.096 0.000 1.334 455 H CB 0.055 29.841 29.762 0.040 0.000 1.385 455 H HN -0.031 nan 8.280 nan 0.000 0.504 456 R N 0.355 120.571 120.500 -0.474 0.000 2.083 456 R HA -0.124 4.217 4.340 0.001 0.000 0.237 456 R C 2.407 178.588 176.300 -0.199 0.000 1.137 456 R CA 1.381 57.164 56.100 -0.529 0.000 0.951 456 R CB -0.376 29.527 30.300 -0.661 0.000 0.851 456 R HN 0.137 nan 8.270 nan 0.000 0.434 457 V N 1.002 120.817 119.914 -0.164 0.000 2.332 457 V HA -0.276 3.844 4.120 0.001 0.000 0.248 457 V C 2.446 178.542 176.094 0.004 0.000 1.055 457 V CA 2.014 64.283 62.300 -0.051 0.000 1.038 457 V CB -0.768 31.039 31.823 -0.027 0.000 0.651 457 V HN 0.443 nan 8.190 nan 0.000 0.450 458 A N -0.042 122.785 122.820 0.013 0.000 1.908 458 A HA -0.144 4.176 4.320 0.001 0.000 0.218 458 A C 2.400 180.034 177.584 0.083 0.000 1.181 458 A CA 2.173 54.245 52.037 0.059 0.000 0.627 458 A CB -0.752 18.301 19.000 0.088 0.000 0.818 458 A HN 0.595 nan 8.150 nan 0.000 0.445 459 A N -0.652 122.224 122.820 0.092 0.000 1.969 459 A HA 0.189 4.510 4.320 0.001 0.000 0.218 459 A C 2.342 180.004 177.584 0.130 0.000 1.169 459 A CA 1.748 53.862 52.037 0.128 0.000 0.635 459 A CB -1.186 17.923 19.000 0.182 0.000 0.810 459 A HN 0.677 nan 8.150 nan 0.000 0.445 460 G N -0.429 108.423 108.800 0.088 0.000 2.404 460 G HA2 -0.085 3.876 3.960 0.001 0.000 0.215 460 G HA3 -0.085 3.876 3.960 0.001 0.000 0.215 460 G C 1.484 176.483 174.900 0.166 0.000 1.174 460 G CA 1.260 46.424 45.100 0.107 0.000 0.780 460 G HN 0.308 nan 8.290 nan 0.000 0.537 461 V N 0.808 120.793 119.914 0.119 0.000 2.358 461 V HA -0.123 3.998 4.120 0.001 0.000 0.246 461 V C 2.591 178.748 176.094 0.106 0.000 1.047 461 V CA 2.172 64.537 62.300 0.107 0.000 1.035 461 V CB -0.382 31.485 31.823 0.074 0.000 0.658 461 V HN 0.455 nan 8.190 nan 0.000 0.452 462 E N 0.249 120.514 120.200 0.108 0.000 2.118 462 E HA -0.258 4.093 4.350 0.001 0.000 0.195 462 E C 1.892 178.550 176.600 0.097 0.000 0.992 462 E CA 1.640 58.092 56.400 0.086 0.000 0.804 462 E CB -0.407 29.347 29.700 0.089 0.000 0.741 462 E HN 0.561 nan 8.360 nan 0.000 0.458 463 F N 0.311 120.273 119.950 0.019 0.000 2.146 463 F HA -0.061 4.467 4.527 0.001 0.000 0.298 463 F C 2.034 177.820 175.800 -0.023 0.000 1.096 463 F CA 1.580 59.585 58.000 0.008 0.000 1.275 463 F CB -0.505 38.520 39.000 0.043 0.000 1.008 463 F HN 0.116 nan 8.300 nan 0.000 0.480 464 A N 0.320 123.230 122.820 0.151 0.000 1.969 464 A HA -0.145 4.176 4.320 0.001 0.000 0.218 464 A C 2.270 179.788 177.584 -0.110 0.000 1.169 464 A CA 1.377 53.471 52.037 0.095 0.000 0.635 464 A CB -0.548 18.605 19.000 0.255 0.000 0.810 464 A HN 0.318 nan 8.150 nan 0.000 0.445 465 K N 0.393 120.749 120.400 -0.074 0.000 2.057 465 K HA -0.108 4.213 4.320 0.001 0.000 0.206 465 K C 2.461 178.950 176.600 -0.185 0.000 1.050 465 K CA 1.583 57.813 56.287 -0.095 0.000 0.935 465 K CB -0.428 32.047 32.500 -0.041 0.000 0.715 465 K HN 0.676 nan 8.250 nan 0.000 0.439 466 S N 1.013 116.569 115.700 -0.240 0.000 2.402 466 S HA -0.051 4.420 4.470 0.001 0.000 0.229 466 S C 1.744 176.099 174.600 -0.408 0.000 1.021 466 S CA 0.863 58.896 58.200 -0.277 0.000 0.974 466 S CB 0.003 63.047 63.200 -0.260 0.000 0.800 466 S HN 0.062 nan 8.310 nan 0.000 0.484 467 K N 0.986 120.987 120.400 -0.664 0.000 2.459 467 K HA 0.178 4.499 4.320 0.001 0.000 0.193 467 K C 1.393 177.577 176.600 -0.693 0.000 1.030 467 K CA 0.658 56.426 56.287 -0.865 0.000 1.026 467 K CB -0.576 30.987 32.500 -1.562 0.000 0.809 467 K HN 0.658 nan 8.250 nan 0.000 0.504 468 G N 1.285 109.823 108.800 -0.438 0.000 2.147 468 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 468 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 468 G C 0.529 175.387 174.900 -0.070 0.000 1.005 468 G CA 0.419 45.397 45.100 -0.204 0.000 0.713 468 G HN 0.201 nan 8.290 nan 0.000 0.515 469 Y N -0.337 119.925 120.300 -0.064 0.000 2.220 469 Y HA 0.251 4.802 4.550 0.001 0.000 0.291 469 Y C 1.977 177.854 175.900 -0.039 0.000 1.129 469 Y CA 0.790 58.859 58.100 -0.051 0.000 1.161 469 Y CB -0.567 37.848 38.460 -0.074 0.000 0.997 469 Y HN 0.710 nan 8.280 nan 0.000 0.522 470 V N -1.228 118.753 119.914 0.112 0.000 2.769 470 V HA 0.624 4.745 4.120 0.001 0.000 0.312 470 V C -0.820 175.279 176.094 0.009 0.000 1.061 470 V CA -1.237 61.094 62.300 0.051 0.000 0.931 470 V CB 1.942 33.796 31.823 0.052 0.000 1.010 470 V HN 0.138 nan 8.190 nan 0.000 0.433 471 Q N 0.672 120.469 119.800 -0.005 0.000 2.445 471 Q HA 0.513 4.853 4.340 0.001 0.000 0.281 471 Q C -0.450 175.534 176.000 -0.028 0.000 1.101 471 Q CA -0.982 54.809 55.803 -0.019 0.000 0.833 471 Q CB 1.691 30.416 28.738 -0.022 0.000 1.416 471 Q HN 0.772 nan 8.270 nan 0.000 0.451 472 T N 1.163 115.700 114.554 -0.029 0.000 2.819 472 T HA 0.130 4.481 4.350 0.001 0.000 0.282 472 T C 1.098 175.762 174.700 -0.060 0.000 1.013 472 T CA 1.814 63.892 62.100 -0.036 0.000 1.159 472 T CB -0.288 68.563 68.868 -0.029 0.000 1.007 472 T HN 0.943 nan 8.240 nan 0.000 0.514 473 G N 3.445 112.195 108.800 -0.082 0.000 2.195 473 G HA2 -0.198 3.763 3.960 0.001 0.000 0.246 473 G HA3 -0.198 3.763 3.960 0.001 0.000 0.246 473 G C -0.052 174.703 174.900 -0.241 0.000 0.984 473 G CA -0.131 44.882 45.100 -0.145 0.000 0.633 473 G HN 0.677 nan 8.290 nan 0.000 0.525 474 D N -0.268 120.033 120.400 -0.165 0.000 2.344 474 D HA 0.515 5.155 4.640 0.001 0.000 0.244 474 D C 0.125 176.329 176.300 -0.161 0.000 1.134 474 D CA 0.074 53.974 54.000 -0.167 0.000 0.930 474 D CB 0.383 41.151 40.800 -0.052 0.000 1.175 474 D HN 0.089 nan 8.370 nan 0.000 0.437 475 Y N 0.036 120.330 120.300 -0.009 0.000 2.310 475 Y HA 0.304 4.854 4.550 0.001 0.000 0.326 475 Y C 0.340 176.227 175.900 -0.021 0.000 1.151 475 Y CA -1.022 57.069 58.100 -0.015 0.000 1.195 475 Y CB 1.373 39.821 38.460 -0.020 0.000 1.210 475 Y HN 0.194 nan 8.280 nan 0.000 0.483 476 C N 4.220 123.632 119.300 0.187 0.000 2.431 476 C HA 0.769 5.230 4.460 0.001 0.000 0.321 476 C C -0.959 174.051 174.990 0.032 0.000 1.202 476 C CA -0.684 58.381 59.018 0.079 0.000 1.398 476 C CB -0.286 27.497 27.740 0.071 0.000 2.047 476 C HN 0.589 nan 8.230 nan 0.000 0.465 477 V N 6.763 126.669 119.914 -0.012 0.000 2.407 477 V HA 0.522 4.643 4.120 0.001 0.000 0.278 477 V C -0.071 175.998 176.094 -0.040 0.000 1.037 477 V CA -0.235 62.038 62.300 -0.046 0.000 0.900 477 V CB 1.443 33.221 31.823 -0.076 0.000 0.983 477 V HN 0.703 nan 8.190 nan 0.000 0.459 478 V N 6.706 126.589 119.914 -0.052 0.000 2.487 478 V HA 0.539 4.660 4.120 0.001 0.000 0.298 478 V C -0.321 175.694 176.094 -0.132 0.000 1.028 478 V CA -0.415 61.858 62.300 -0.045 0.000 0.860 478 V CB 1.852 33.678 31.823 0.004 0.000 0.991 478 V HN 0.688 nan 8.190 nan 0.000 0.427 479 I N 6.087 126.600 120.570 -0.095 0.000 2.406 479 I HA 0.736 4.907 4.170 0.001 0.000 0.290 479 I C -0.147 175.922 176.117 -0.080 0.000 0.999 479 I CA -0.167 61.052 61.300 -0.135 0.000 1.124 479 I CB 1.470 39.441 38.000 -0.048 0.000 1.289 479 I HN 1.031 nan 8.210 nan 0.000 0.441 480 H N 4.078 123.124 119.070 -0.041 0.000 3.075 480 H HA 0.803 5.360 4.556 0.001 0.000 0.263 480 H C -1.173 174.105 175.328 -0.083 0.000 1.549 480 H CA -0.925 55.087 56.048 -0.059 0.000 1.192 480 H CB 0.456 30.177 29.762 -0.069 0.000 1.898 480 H HN 0.515 nan 8.280 nan 0.000 0.696 481 A N 0.238 123.155 122.820 0.162 0.000 2.264 481 A HA 0.506 4.827 4.320 0.001 0.000 0.304 481 A C -0.286 177.361 177.584 0.105 0.000 1.100 481 A CA 0.011 52.048 52.037 -0.001 0.000 0.839 481 A CB -0.018 18.903 19.000 -0.132 0.000 1.121 481 A HN 0.830 nan 8.150 nan 0.000 0.496 482 D N -0.734 119.652 120.400 -0.024 0.000 2.398 482 D HA 0.031 4.672 4.640 0.001 0.000 0.264 482 D C 1.258 177.550 176.300 -0.013 0.000 1.263 482 D CA 0.470 54.482 54.000 0.020 0.000 1.037 482 D CB -0.196 40.575 40.800 -0.049 0.000 1.101 482 D HN 0.651 nan 8.370 nan 0.000 0.551 483 H N -1.390 117.666 119.070 -0.024 0.000 2.456 483 H HA -0.049 4.508 4.556 0.001 0.000 0.296 483 H C 1.429 176.732 175.328 -0.041 0.000 1.079 483 H CA 1.537 57.564 56.048 -0.035 0.000 1.322 483 H CB -0.147 29.598 29.762 -0.029 0.000 1.388 483 H HN 0.498 nan 8.280 nan 0.000 0.538 484 K N 1.059 121.205 120.400 -0.424 0.000 2.240 484 K HA 0.146 4.467 4.320 0.001 0.000 0.202 484 K C 0.368 176.851 176.600 -0.194 0.000 1.053 484 K CA 0.174 56.278 56.287 -0.304 0.000 0.973 484 K CB 0.629 32.876 32.500 -0.423 0.000 0.924 484 K HN 0.009 nan 8.250 nan 0.000 0.477 485 V N 3.581 123.358 119.914 -0.228 0.000 2.637 485 V HA 0.088 4.209 4.120 0.001 0.000 0.296 485 V C -0.195 175.769 176.094 -0.217 0.000 1.046 485 V CA 0.051 62.212 62.300 -0.232 0.000 1.066 485 V CB 1.193 32.803 31.823 -0.355 0.000 0.968 485 V HN 0.216 nan 8.190 nan 0.000 0.483 486 K N 2.755 123.059 120.400 -0.159 0.000 2.375 486 K HA 0.689 5.009 4.320 0.001 0.000 0.249 486 K C 0.746 177.325 176.600 -0.035 0.000 0.942 486 K CA -0.016 56.212 56.287 -0.098 0.000 0.806 486 K CB 1.733 34.207 32.500 -0.044 0.000 1.227 486 K HN 0.868 nan 8.250 nan 0.000 0.430 487 G N 1.117 109.919 108.800 0.004 0.000 2.238 487 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 487 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 487 G C -0.388 174.654 174.900 0.236 0.000 0.996 487 G CA 0.580 45.756 45.100 0.126 0.000 0.632 487 G HN 0.675 nan 8.290 nan 0.000 0.503 488 Y N -2.588 117.717 120.300 0.008 0.000 2.750 488 Y HA 0.760 5.310 4.550 0.001 0.000 0.335 488 Y C -0.292 175.616 175.900 0.014 0.000 1.252 488 Y CA -1.168 56.940 58.100 0.013 0.000 1.064 488 Y CB 0.565 39.032 38.460 0.012 0.000 1.321 488 Y HN 1.022 nan 8.280 nan 0.000 0.451 489 A N 2.012 124.863 122.820 0.051 0.000 2.289 489 A HA 0.369 4.690 4.320 0.001 0.000 0.298 489 A C 0.090 177.673 177.584 -0.002 0.000 1.208 489 A CA -0.215 51.800 52.037 -0.037 0.000 0.845 489 A CB -0.130 18.889 19.000 0.032 0.000 1.125 489 A HN 0.873 nan 8.150 nan 0.000 0.517 490 N N 2.101 120.719 118.700 -0.137 0.000 2.171 490 N HA 0.041 4.782 4.740 0.001 0.000 0.212 490 N C -0.051 175.432 175.510 -0.045 0.000 1.184 490 N CA 0.015 53.040 53.050 -0.041 0.000 0.888 490 N CB 0.608 39.023 38.487 -0.119 0.000 1.038 490 N HN 0.756 nan 8.380 nan 0.000 0.517 491 Q N 0.720 120.465 119.800 -0.091 0.000 2.331 491 Q HA 0.343 4.684 4.340 0.001 0.000 0.272 491 Q C -1.641 174.251 176.000 -0.180 0.000 1.062 491 Q CA -0.529 55.198 55.803 -0.127 0.000 0.806 491 Q CB 2.205 30.854 28.738 -0.149 0.000 1.312 491 Q HN 0.164 nan 8.270 nan 0.000 0.431 492 T N 1.804 116.271 114.554 -0.144 0.000 2.893 492 T HA 0.807 5.158 4.350 0.001 0.000 0.291 492 T C -1.074 173.543 174.700 -0.139 0.000 1.028 492 T CA -0.712 61.297 62.100 -0.152 0.000 0.995 492 T CB 1.223 70.032 68.868 -0.099 0.000 1.051 492 T HN 0.765 nan 8.240 nan 0.000 0.470 493 R N 2.749 123.165 120.500 -0.140 0.000 2.771 493 R HA 0.659 5.000 4.340 0.001 0.000 0.274 493 R C -1.186 175.062 176.300 -0.086 0.000 0.987 493 R CA -1.133 54.906 56.100 -0.101 0.000 0.908 493 R CB 1.476 31.726 30.300 -0.082 0.000 1.213 493 R HN 0.602 nan 8.270 nan 0.000 0.468 494 I N 3.289 123.803 120.570 -0.093 0.000 2.328 494 I HA 0.294 4.465 4.170 0.001 0.000 0.287 494 I C -0.312 175.775 176.117 -0.051 0.000 1.012 494 I CA -0.735 60.495 61.300 -0.116 0.000 1.195 494 I CB 1.218 39.067 38.000 -0.250 0.000 1.350 494 I HN 0.299 nan 8.210 nan 0.000 0.464 495 L N 6.369 127.611 121.223 0.033 0.000 2.322 495 L HA 0.460 4.801 4.340 0.001 0.000 0.279 495 L C -0.424 176.579 176.870 0.220 0.000 1.036 495 L CA -0.947 53.950 54.840 0.095 0.000 0.807 495 L CB 1.883 43.983 42.059 0.068 0.000 1.226 495 L HN 0.427 nan 8.230 nan 0.000 0.433 496 L N 4.264 125.615 121.223 0.213 0.000 2.278 496 L HA 0.305 4.645 4.340 0.001 0.000 0.287 496 L C 0.053 176.963 176.870 0.067 0.000 1.072 496 L CA -0.080 54.859 54.840 0.165 0.000 0.819 496 L CB 1.379 43.516 42.059 0.129 0.000 1.176 496 L HN 0.416 nan 8.230 nan 0.000 0.435 497 V N 4.382 124.317 119.914 0.036 0.000 2.715 497 V HA 0.377 4.498 4.120 0.001 0.000 0.299 497 V C 0.259 176.353 176.094 0.001 0.000 1.054 497 V CA -0.149 62.164 62.300 0.022 0.000 1.077 497 V CB 0.839 32.676 31.823 0.023 0.000 0.972 497 V HN 0.931 nan 8.190 nan 0.000 0.484 498 E N 0.000 120.205 120.200 0.008 0.000 2.725 498 E HA 0.000 4.351 4.350 0.001 0.000 0.291 498 E CA 0.000 56.400 56.400 0.000 0.000 0.976 498 E CB 0.000 29.704 29.700 0.007 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440