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 3b63_1_C DATA FIRST_RESID 1 DATA SEQUENCE AALVIDNGSG MCKAGFAGDD APRAVFPSIV GRPRHQGIMV GMGQKDSYVG DATA SEQUENCE DEAQSKRGIL TLRYPIEHGI VTNWDDMEKI WHHTFYNELR VAPEEHPVLL DATA SEQUENCE TEAPMNPKSN REKMTQIMFE TFNVPAFYVS IQAVLSLYSS GRTTGIVLDS DATA SEQUENCE GDGVTHVVPI YAGFSLPHAI LRIDLAGRDL TDYLMKILSE RGYSFSTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEQ EMQTAAQSSS IEKSYELPDG QVITIGNERF DATA SEQUENCE RAPEALFHPS VLGLESAGID QTTYNSIMKC DVDVRKELYG NIVMSGGTTM DATA SEQUENCE FPGIAERMQK EITALAPSSM KVKIIAPPER KYSVWIGGSI LASLTTFQQM DATA SEQUENCE WISKQEYDES GPSIV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.667 177.584 0.139 0.000 1.274 1 A CA 0.000 52.143 52.037 0.176 0.000 0.836 1 A CB 0.000 19.202 19.000 0.337 0.000 0.831 2 A N 0.270 123.139 122.820 0.080 0.000 2.452 2 A HA 0.980 5.300 4.320 -0.000 0.000 0.285 2 A C -0.699 176.800 177.584 -0.143 0.000 1.209 2 A CA -0.647 51.376 52.037 -0.024 0.000 0.940 2 A CB 0.700 19.755 19.000 0.092 0.000 1.440 2 A HN 1.234 nan 8.150 nan 0.000 0.480 3 L N -0.634 120.527 121.223 -0.102 0.000 2.371 3 L HA 0.688 5.028 4.340 -0.000 0.000 0.262 3 L C -1.419 175.503 176.870 0.086 0.000 1.006 3 L CA -0.913 53.882 54.840 -0.075 0.000 0.818 3 L CB 2.286 44.258 42.059 -0.144 0.000 1.354 3 L HN 0.391 nan 8.230 nan 0.000 0.415 4 V N 3.322 123.330 119.914 0.157 0.000 2.612 4 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 4 V C -0.587 175.711 176.094 0.340 0.000 1.059 4 V CA -0.225 62.153 62.300 0.130 0.000 0.886 4 V CB 2.146 33.829 31.823 -0.232 0.000 1.007 4 V HN 0.528 nan 8.190 nan 0.000 0.426 5 I N 2.852 123.571 120.570 0.248 0.000 2.623 5 I HA 0.293 4.463 4.170 -0.000 0.000 0.275 5 I C -0.481 175.785 176.117 0.249 0.000 1.108 5 I CA -0.348 61.110 61.300 0.264 0.000 1.120 5 I CB 1.475 39.554 38.000 0.131 0.000 1.249 5 I HN 0.554 nan 8.210 nan 0.000 0.500 6 D N 5.175 125.750 120.400 0.291 0.000 2.368 6 D HA -0.003 4.637 4.640 -0.000 0.000 0.268 6 D C 0.096 176.464 176.300 0.113 0.000 1.298 6 D CA 0.350 54.472 54.000 0.203 0.000 0.938 6 D CB 0.551 41.484 40.800 0.223 0.000 1.101 6 D HN 0.279 nan 8.370 nan 0.000 0.509 7 N N 3.637 122.416 118.700 0.131 0.000 2.807 7 N HA 0.200 4.940 4.740 -0.000 0.000 0.259 7 N C 0.146 175.666 175.510 0.017 0.000 1.149 7 N CA -0.185 52.914 53.050 0.082 0.000 1.042 7 N CB 1.069 39.671 38.487 0.193 0.000 1.367 7 N HN 0.412 nan 8.380 nan 0.000 0.516 8 G N -0.116 108.662 108.800 -0.037 0.000 2.390 8 G HA2 0.081 4.041 3.960 -0.000 0.000 0.270 8 G HA3 0.081 4.041 3.960 -0.000 0.000 0.270 8 G C 0.921 175.797 174.900 -0.041 0.000 1.211 8 G CA -0.429 44.653 45.100 -0.030 0.000 0.842 8 G HN 0.287 nan 8.290 nan 0.000 0.519 9 S N 1.550 117.230 115.700 -0.032 0.000 2.441 9 S HA -0.151 4.319 4.470 -0.000 0.000 0.242 9 S C 2.212 176.805 174.600 -0.013 0.000 1.018 9 S CA 1.741 59.914 58.200 -0.045 0.000 0.988 9 S CB 0.024 63.164 63.200 -0.100 0.000 0.778 9 S HN 0.836 nan 8.310 nan 0.000 0.498 10 G N -0.747 108.046 108.800 -0.011 0.000 2.828 10 G HA2 0.299 4.259 3.960 -0.000 0.000 0.201 10 G HA3 0.299 4.259 3.960 -0.000 0.000 0.201 10 G C 0.215 175.121 174.900 0.011 0.000 1.102 10 G CA -0.126 44.995 45.100 0.036 0.000 0.815 10 G HN 0.259 nan 8.290 nan 0.000 0.590 11 M N 1.067 120.636 119.600 -0.051 0.000 2.142 11 M HA 0.366 4.846 4.480 -0.000 0.000 0.299 11 M C -0.965 175.217 176.300 -0.197 0.000 0.960 11 M CA -1.172 54.062 55.300 -0.111 0.000 0.920 11 M CB 0.885 33.456 32.600 -0.048 0.000 1.541 11 M HN 0.092 nan 8.290 nan 0.000 0.429 12 C N 4.316 123.337 119.300 -0.464 0.000 2.539 12 C HA 0.594 5.054 4.460 -0.000 0.000 0.392 12 C C 0.063 174.749 174.990 -0.507 0.000 1.269 12 C CA -0.029 58.640 59.018 -0.581 0.000 2.250 12 C CB 0.021 27.162 27.740 -0.999 0.000 2.584 12 C HN 0.829 nan 8.230 nan 0.000 0.589 13 K N 3.551 123.843 120.400 -0.180 0.000 2.640 13 K HA 0.639 4.959 4.320 -0.000 0.000 0.245 13 K C -0.445 176.186 176.600 0.051 0.000 0.962 13 K CA 0.152 56.385 56.287 -0.090 0.000 0.896 13 K CB 1.550 34.014 32.500 -0.060 0.000 1.147 13 K HN 0.839 nan 8.250 nan 0.000 0.445 14 A N 1.565 124.426 122.820 0.068 0.000 2.269 14 A HA 0.970 5.290 4.320 -0.000 0.000 0.327 14 A C 0.178 177.872 177.584 0.182 0.000 1.112 14 A CA 0.048 52.216 52.037 0.219 0.000 0.865 14 A CB 1.108 20.254 19.000 0.243 0.000 1.227 14 A HN 0.729 nan 8.150 nan 0.000 0.498 15 G N -1.262 107.832 108.800 0.490 0.000 2.336 15 G HA2 0.440 4.400 3.960 -0.000 0.000 0.286 15 G HA3 0.440 4.400 3.960 -0.000 0.000 0.286 15 G C -1.052 174.265 174.900 0.696 0.000 1.269 15 G CA -0.809 44.644 45.100 0.589 0.000 0.873 15 G HN 0.599 nan 8.290 nan 0.000 0.494 16 F N 0.983 121.137 119.950 0.339 0.000 2.457 16 F HA 0.665 5.192 4.527 -0.000 0.000 0.330 16 F C 1.134 177.006 175.800 0.120 0.000 1.069 16 F CA -0.532 57.561 58.000 0.156 0.000 1.009 16 F CB 1.788 40.842 39.000 0.090 0.000 1.276 16 F HN 0.644 nan 8.300 nan 0.000 0.492 17 A N 0.659 123.621 122.820 0.235 0.000 2.462 17 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 17 A C 0.954 178.616 177.584 0.131 0.000 1.076 17 A CA 0.706 52.801 52.037 0.098 0.000 0.773 17 A CB -0.482 18.601 19.000 0.138 0.000 1.010 17 A HN 1.294 nan 8.150 nan 0.000 0.493 18 G N 1.525 110.350 108.800 0.040 0.000 2.345 18 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 18 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 18 G C 0.039 174.995 174.900 0.093 0.000 1.058 18 G CA 0.180 45.319 45.100 0.066 0.000 0.632 18 G HN 0.822 nan 8.290 nan 0.000 0.508 19 D N 1.977 122.483 120.400 0.176 0.000 2.423 19 D HA 0.288 4.928 4.640 -0.000 0.000 0.238 19 D C 1.240 177.721 176.300 0.303 0.000 1.142 19 D CA 0.650 54.785 54.000 0.225 0.000 0.884 19 D CB 0.898 41.876 40.800 0.297 0.000 1.199 19 D HN 0.467 nan 8.370 nan 0.000 0.438 20 D N 0.312 120.838 120.400 0.210 0.000 2.137 20 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 20 D C 0.423 176.866 176.300 0.238 0.000 0.970 20 D CA 0.353 54.473 54.000 0.200 0.000 0.837 20 D CB -0.052 40.806 40.800 0.097 0.000 0.981 20 D HN 0.318 nan 8.370 nan 0.000 0.475 21 A N 0.987 123.838 122.820 0.053 0.000 2.330 21 A HA 0.560 4.880 4.320 -0.000 0.000 0.327 21 A C -2.536 174.605 177.584 -0.738 0.000 1.155 21 A CA -1.647 50.245 52.037 -0.242 0.000 0.803 21 A CB 0.962 19.832 19.000 -0.217 0.000 1.208 21 A HN -0.007 nan 8.150 nan 0.000 0.477 22 P HA 0.046 nan 4.420 nan 0.000 0.262 22 P C 0.328 177.069 177.300 -0.930 0.000 1.199 22 P CA 0.173 62.154 63.100 -1.865 0.000 0.763 22 P CB 0.662 31.386 31.700 -1.626 0.000 0.790 23 R N 2.984 123.076 120.500 -0.679 0.000 2.075 23 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 23 R C 0.863 177.057 176.300 -0.177 0.000 1.126 23 R CA 1.333 57.259 56.100 -0.290 0.000 0.963 23 R CB -0.038 30.195 30.300 -0.111 0.000 0.858 23 R HN 0.515 nan 8.270 nan 0.000 0.435 24 A N 1.330 124.084 122.820 -0.110 0.000 2.536 24 A HA 0.399 4.719 4.320 -0.000 0.000 0.329 24 A C -0.627 177.086 177.584 0.215 0.000 1.321 24 A CA -0.562 51.515 52.037 0.067 0.000 0.804 24 A CB 1.000 20.069 19.000 0.116 0.000 1.126 24 A HN -0.035 nan 8.150 nan 0.000 0.480 25 V N 3.733 123.709 119.914 0.103 0.000 2.385 25 V HA 0.649 4.769 4.120 -0.000 0.000 0.269 25 V C -0.433 175.813 176.094 0.254 0.000 1.043 25 V CA -0.045 62.314 62.300 0.098 0.000 0.906 25 V CB -0.485 31.373 31.823 0.059 0.000 0.995 25 V HN 0.765 nan 8.190 nan 0.000 0.467 26 F N 3.914 123.867 119.950 0.004 0.000 2.654 26 F HA 0.784 5.311 4.527 -0.000 0.000 0.308 26 F C -3.317 172.478 175.800 -0.007 0.000 1.108 26 F CA -3.416 54.584 58.000 -0.001 0.000 0.957 26 F CB 1.313 40.309 39.000 -0.006 0.000 1.309 26 F HN 0.184 nan 8.300 nan 0.000 0.446 27 P HA 0.063 nan 4.420 nan 0.000 0.265 27 P C -0.333 176.930 177.300 -0.061 0.000 1.193 27 P CA 0.127 63.226 63.100 -0.001 0.000 0.765 27 P CB 0.986 32.700 31.700 0.024 0.000 0.823 28 S N 3.819 119.439 115.700 -0.132 0.000 3.940 28 S HA 0.337 4.807 4.470 -0.000 0.000 0.210 28 S C -0.200 174.257 174.600 -0.238 0.000 1.419 28 S CA -0.390 57.714 58.200 -0.160 0.000 0.912 28 S CB -1.491 61.629 63.200 -0.134 0.000 1.489 28 S HN 0.193 nan 8.310 nan 0.000 0.469 29 I N 2.333 122.721 120.570 -0.302 0.000 2.608 29 I HA 0.511 4.681 4.170 -0.000 0.000 0.295 29 I C -0.676 175.283 176.117 -0.264 0.000 1.049 29 I CA -1.150 59.837 61.300 -0.523 0.000 1.063 29 I CB 2.285 39.910 38.000 -0.625 0.000 1.248 29 I HN -0.011 nan 8.210 nan 0.000 0.424 30 V N 3.197 122.977 119.914 -0.224 0.000 2.459 30 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 30 V C 0.279 176.323 176.094 -0.083 0.000 1.029 30 V CA -0.375 61.854 62.300 -0.119 0.000 0.874 30 V CB 1.790 33.558 31.823 -0.093 0.000 0.985 30 V HN 0.931 nan 8.190 nan 0.000 0.438 31 G N 4.320 113.119 108.800 -0.001 0.000 2.478 31 G HA2 0.677 4.637 3.960 -0.000 0.000 0.317 31 G HA3 0.677 4.637 3.960 -0.000 0.000 0.317 31 G C -0.776 174.198 174.900 0.123 0.000 1.259 31 G CA -0.712 44.399 45.100 0.018 0.000 0.933 31 G HN 0.597 nan 8.290 nan 0.000 0.478 32 R N 3.135 123.676 120.500 0.069 0.000 2.437 32 R HA 0.387 4.727 4.340 -0.000 0.000 0.310 32 R C -2.545 173.797 176.300 0.070 0.000 0.955 32 R CA -1.781 54.379 56.100 0.101 0.000 0.851 32 R CB 2.753 33.081 30.300 0.047 0.000 1.161 32 R HN 0.380 nan 8.270 nan 0.000 0.446 33 P HA 0.027 nan 4.420 nan 0.000 0.267 33 P C -0.273 177.047 177.300 0.033 0.000 1.205 33 P CA 0.018 63.157 63.100 0.065 0.000 0.765 33 P CB 0.827 32.602 31.700 0.125 0.000 0.828 34 R N 1.588 122.107 120.500 0.031 0.000 2.148 34 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 34 R C 0.101 176.273 176.300 -0.213 0.000 1.103 34 R CA 1.150 57.234 56.100 -0.027 0.000 0.983 34 R CB -0.380 29.971 30.300 0.084 0.000 0.874 34 R HN 0.683 nan 8.270 nan 0.000 0.451 35 H N -0.407 118.675 119.070 0.020 0.000 3.181 35 H HA 0.216 4.772 4.556 0.000 0.000 0.331 35 H C -1.092 174.254 175.328 0.030 0.000 0.988 35 H CA -0.587 55.474 56.048 0.022 0.000 1.449 35 H CB 1.084 30.856 29.762 0.016 0.000 1.749 35 H HN -0.035 nan 8.280 nan 0.000 0.501 36 Q N 1.936 121.793 119.800 0.094 0.000 2.243 36 Q HA 0.510 4.850 4.340 -0.000 0.000 0.252 36 Q C 0.466 176.514 176.000 0.080 0.000 0.909 36 Q CA -0.652 55.203 55.803 0.086 0.000 0.922 36 Q CB 2.269 31.044 28.738 0.061 0.000 1.215 36 Q HN 0.768 nan 8.270 nan 0.000 0.427 37 G N 1.006 109.853 108.800 0.078 0.000 2.753 37 G HA2 0.456 4.416 3.960 -0.000 0.000 0.285 37 G HA3 0.456 4.416 3.960 -0.000 0.000 0.285 37 G C 0.325 175.254 174.900 0.048 0.000 1.344 37 G CA -0.636 44.501 45.100 0.062 0.000 1.050 37 G HN 0.663 nan 8.290 nan 0.000 0.532 38 I N -0.633 119.960 120.570 0.038 0.000 3.645 38 I HA 0.267 4.437 4.170 -0.000 0.000 0.300 38 I C 0.794 176.929 176.117 0.030 0.000 1.260 38 I CA 0.684 62.002 61.300 0.030 0.000 1.365 38 I CB 0.007 38.021 38.000 0.023 0.000 1.077 38 I HN 0.127 nan 8.210 nan 0.000 0.439 39 M N -0.163 119.459 119.600 0.036 0.000 2.704 39 M HA 0.358 4.838 4.480 -0.000 0.000 0.284 39 M C -0.525 175.801 176.300 0.044 0.000 1.275 39 M CA -1.074 54.246 55.300 0.033 0.000 0.811 39 M CB 2.820 35.436 32.600 0.027 0.000 1.741 39 M HN -0.192 nan 8.290 nan 0.000 0.458 40 V N -0.040 119.898 119.914 0.040 0.000 2.999 40 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 40 V C 0.915 177.035 176.094 0.044 0.000 1.084 40 V CA 0.694 63.023 62.300 0.047 0.000 1.155 40 V CB -0.177 31.668 31.823 0.037 0.000 0.975 40 V HN 1.143 nan 8.190 nan 0.000 0.490 41 G N 2.951 111.781 108.800 0.050 0.000 2.990 41 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.225 41 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.225 41 G C 0.810 175.729 174.900 0.033 0.000 1.304 41 G CA 0.632 45.752 45.100 0.034 0.000 0.816 41 G HN 0.787 nan 8.290 nan 0.000 0.528 42 M N 1.490 121.113 119.600 0.039 0.000 2.435 42 M HA 0.213 4.693 4.480 -0.000 0.000 0.262 42 M C 1.690 178.026 176.300 0.060 0.000 1.065 42 M CA 1.647 56.972 55.300 0.041 0.000 1.076 42 M CB -1.550 31.074 32.600 0.040 0.000 1.403 42 M HN 1.952 nan 8.290 nan 0.000 0.454 43 G N 1.835 110.689 108.800 0.090 0.000 2.943 43 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.250 43 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.250 43 G C 0.291 175.297 174.900 0.177 0.000 0.996 43 G CA 0.270 45.451 45.100 0.136 0.000 1.248 43 G HN 0.622 nan 8.290 nan 0.000 0.589 44 Q N -0.432 119.498 119.800 0.217 0.000 2.442 44 Q HA 0.261 4.601 4.340 -0.000 0.000 0.228 44 Q C 0.893 176.930 176.000 0.063 0.000 0.902 44 Q CA 0.206 56.082 55.803 0.121 0.000 0.933 44 Q CB 0.493 29.281 28.738 0.084 0.000 1.071 44 Q HN 0.512 nan 8.270 nan 0.000 0.562 45 K N 2.000 122.399 120.400 -0.000 0.000 2.249 45 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 45 K C -0.177 176.318 176.600 -0.175 0.000 1.033 45 K CA -0.093 56.045 56.287 -0.248 0.000 0.946 45 K CB 1.065 33.141 32.500 -0.708 0.000 1.005 45 K HN 0.104 nan 8.250 nan 0.000 0.469 46 D N 0.840 121.177 120.400 -0.106 0.000 2.264 46 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 46 D C 0.051 176.352 176.300 0.002 0.000 0.966 46 D CA 1.170 55.155 54.000 -0.025 0.000 0.864 46 D CB 0.259 41.042 40.800 -0.029 0.000 0.933 46 D HN 0.565 nan 8.370 nan 0.000 0.499 47 S N -0.517 115.146 115.700 -0.061 0.000 2.535 47 S HA 0.480 4.950 4.470 -0.000 0.000 0.272 47 S C -1.362 173.228 174.600 -0.017 0.000 1.149 47 S CA -1.029 57.197 58.200 0.044 0.000 0.888 47 S CB 1.182 64.400 63.200 0.030 0.000 1.110 47 S HN -0.031 nan 8.310 nan 0.000 0.463 48 Y N 0.461 120.763 120.300 0.003 0.000 2.376 48 Y HA 0.721 5.271 4.550 -0.000 0.000 0.340 48 Y C -0.240 175.606 175.900 -0.090 0.000 0.965 48 Y CA -1.101 57.007 58.100 0.013 0.000 1.078 48 Y CB 1.871 40.339 38.460 0.014 0.000 1.193 48 Y HN 0.648 nan 8.280 nan 0.000 0.452 49 V N 2.387 122.237 119.914 -0.108 0.000 2.680 49 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 49 V C 0.405 176.280 176.094 -0.366 0.000 1.052 49 V CA -0.333 61.727 62.300 -0.399 0.000 0.908 49 V CB 1.313 32.670 31.823 -0.778 0.000 1.001 49 V HN 1.091 nan 8.190 nan 0.000 0.431 50 G N 3.899 112.641 108.800 -0.097 0.000 2.693 50 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 50 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 50 G C 0.106 175.038 174.900 0.053 0.000 1.354 50 G CA 0.389 45.534 45.100 0.075 0.000 0.873 50 G HN 0.785 nan 8.290 nan 0.000 0.562 51 D N -0.007 120.442 120.400 0.082 0.000 2.265 51 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 51 D C 1.973 178.301 176.300 0.047 0.000 0.977 51 D CA 1.495 55.529 54.000 0.058 0.000 0.871 51 D CB 0.065 40.903 40.800 0.063 0.000 0.925 51 D HN 0.603 nan 8.370 nan 0.000 0.485 52 E N 0.434 120.679 120.200 0.076 0.000 2.051 52 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 52 E C 2.104 178.720 176.600 0.027 0.000 0.991 52 E CA 1.008 57.460 56.400 0.087 0.000 0.799 52 E CB -0.059 29.754 29.700 0.188 0.000 0.748 52 E HN 0.271 nan 8.360 nan 0.000 0.449 53 A N 0.715 123.556 122.820 0.036 0.000 1.940 53 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 53 A C 2.091 179.622 177.584 -0.088 0.000 1.176 53 A CA 1.911 53.917 52.037 -0.053 0.000 0.631 53 A CB -0.586 18.401 19.000 -0.022 0.000 0.814 53 A HN 0.312 nan 8.150 nan 0.000 0.446 54 Q N 0.675 120.447 119.800 -0.048 0.000 2.123 54 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 54 Q C 2.170 178.153 176.000 -0.029 0.000 0.966 54 Q CA 2.270 58.051 55.803 -0.035 0.000 0.845 54 Q CB -0.443 28.289 28.738 -0.011 0.000 0.907 54 Q HN 0.714 nan 8.270 nan 0.000 0.439 55 S N -0.056 115.629 115.700 -0.025 0.000 2.383 55 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 55 S C 1.306 175.876 174.600 -0.049 0.000 1.026 55 S CA 0.964 59.150 58.200 -0.024 0.000 0.981 55 S CB -0.293 62.901 63.200 -0.010 0.000 0.818 55 S HN 0.309 nan 8.310 nan 0.000 0.472 56 K N 1.198 121.542 120.400 -0.092 0.000 2.790 56 K HA 0.249 4.569 4.320 -0.000 0.000 0.229 56 K C 1.337 177.861 176.600 -0.127 0.000 1.040 56 K CA -0.241 55.963 56.287 -0.139 0.000 1.211 56 K CB -0.011 32.327 32.500 -0.270 0.000 1.002 56 K HN 0.340 nan 8.250 nan 0.000 0.479 57 R N -0.253 120.202 120.500 -0.075 0.000 2.200 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 57 R C 2.196 178.471 176.300 -0.042 0.000 1.127 57 R CA 1.141 57.210 56.100 -0.051 0.000 0.989 57 R CB -0.248 30.039 30.300 -0.023 0.000 0.869 57 R HN 0.366 nan 8.270 nan 0.000 0.459 58 G N 1.862 110.636 108.800 -0.043 0.000 2.440 58 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 58 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 58 G C 1.472 176.353 174.900 -0.033 0.000 1.154 58 G CA 1.041 46.123 45.100 -0.031 0.000 0.767 58 G HN 0.436 nan 8.290 nan 0.000 0.552 59 I N -2.066 118.466 120.570 -0.063 0.000 3.035 59 I HA 0.376 4.546 4.170 -0.000 0.000 0.271 59 I C 0.803 176.891 176.117 -0.048 0.000 1.190 59 I CA -0.058 61.210 61.300 -0.052 0.000 1.472 59 I CB -0.109 37.847 38.000 -0.073 0.000 1.116 59 I HN -0.063 nan 8.210 nan 0.000 0.443 60 L N 0.776 121.948 121.223 -0.085 0.000 2.335 60 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 60 L C -0.310 176.540 176.870 -0.034 0.000 1.016 60 L CA -0.636 54.158 54.840 -0.076 0.000 0.805 60 L CB 1.608 43.576 42.059 -0.150 0.000 1.311 60 L HN -0.095 nan 8.230 nan 0.000 0.456 61 T N 2.172 116.714 114.554 -0.020 0.000 2.791 61 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 61 T C -0.300 174.390 174.700 -0.017 0.000 0.999 61 T CA -0.421 61.674 62.100 -0.008 0.000 0.952 61 T CB 0.828 69.696 68.868 -0.000 0.000 0.938 61 T HN 0.237 nan 8.240 nan 0.000 0.444 62 L N 4.385 125.598 121.223 -0.016 0.000 2.276 62 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 62 L C 0.526 177.382 176.870 -0.024 0.000 1.061 62 L CA -0.536 54.272 54.840 -0.054 0.000 0.807 62 L CB 0.824 42.850 42.059 -0.056 0.000 1.177 62 L HN 0.389 nan 8.230 nan 0.000 0.429 63 R N 2.820 123.263 120.500 -0.094 0.000 2.574 63 R HA 0.439 4.779 4.340 -0.000 0.000 0.288 63 R C -1.718 174.531 176.300 -0.085 0.000 1.004 63 R CA -0.801 55.293 56.100 -0.010 0.000 0.895 63 R CB 2.166 32.459 30.300 -0.013 0.000 1.191 63 R HN 0.323 nan 8.270 nan 0.000 0.444 64 Y N 3.031 123.284 120.300 -0.080 0.000 2.417 64 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 64 Y C -1.324 174.494 175.900 -0.137 0.000 0.961 64 Y CA -2.475 55.562 58.100 -0.105 0.000 1.215 64 Y CB 1.080 39.479 38.460 -0.101 0.000 1.120 64 Y HN 0.454 nan 8.280 nan 0.000 0.499 65 P HA -0.000 nan 4.420 nan 0.000 0.239 65 P C -0.275 176.904 177.300 -0.201 0.000 1.184 65 P CA 1.122 64.121 63.100 -0.168 0.000 0.760 65 P CB 0.513 32.046 31.700 -0.278 0.000 0.884 66 I N -0.040 120.455 120.570 -0.125 0.000 2.540 66 I HA 0.256 4.426 4.170 -0.000 0.000 0.280 66 I C -0.605 175.443 176.117 -0.114 0.000 1.083 66 I CA -0.428 60.794 61.300 -0.129 0.000 1.080 66 I CB 2.087 40.023 38.000 -0.106 0.000 1.205 66 I HN -0.303 nan 8.210 nan 0.000 0.459 67 E N 5.158 125.283 120.200 -0.126 0.000 2.186 67 E HA 0.506 4.856 4.350 -0.000 0.000 0.255 67 E C -0.923 175.552 176.600 -0.209 0.000 0.881 67 E CA -0.781 55.464 56.400 -0.258 0.000 0.752 67 E CB 0.721 30.286 29.700 -0.225 0.000 1.176 67 E HN 0.629 nan 8.360 nan 0.000 0.421 68 H N 1.484 120.535 119.070 -0.032 0.000 2.973 68 H HA -0.152 4.404 4.556 -0.000 0.000 0.285 68 H C 1.072 176.422 175.328 0.037 0.000 1.277 68 H CA 0.447 56.483 56.048 -0.019 0.000 1.137 68 H CB -1.760 27.980 29.762 -0.037 0.000 1.326 68 H HN 0.947 nan 8.280 nan 0.000 0.398 69 G N -0.585 108.266 108.800 0.086 0.000 2.302 69 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 69 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 69 G C 0.338 175.288 174.900 0.084 0.000 0.995 69 G CA 0.416 45.573 45.100 0.094 0.000 0.622 69 G HN 0.473 nan 8.290 nan 0.000 0.538 70 I N 2.236 122.862 120.570 0.092 0.000 2.363 70 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 70 I C 1.084 177.195 176.117 -0.009 0.000 1.075 70 I CA -0.958 60.390 61.300 0.079 0.000 1.333 70 I CB 0.712 38.778 38.000 0.110 0.000 1.415 70 I HN -0.079 nan 8.210 nan 0.000 0.502 71 V N 7.564 127.440 119.914 -0.063 0.000 2.425 71 V HA -0.020 4.100 4.120 -0.000 0.000 0.276 71 V C 1.683 177.607 176.094 -0.283 0.000 1.017 71 V CA 0.331 62.449 62.300 -0.303 0.000 1.062 71 V CB 0.079 31.501 31.823 -0.668 0.000 0.997 71 V HN 0.926 nan 8.190 nan 0.000 0.476 72 T N 1.385 115.799 114.554 -0.234 0.000 2.976 72 T HA 0.017 4.367 4.350 -0.000 0.000 0.257 72 T C 0.789 175.381 174.700 -0.181 0.000 1.051 72 T CA 0.370 62.391 62.100 -0.133 0.000 1.141 72 T CB -0.013 68.814 68.868 -0.068 0.000 0.881 72 T HN 0.513 nan 8.240 nan 0.000 0.461 73 N N -0.610 117.906 118.700 -0.307 0.000 2.354 73 N HA 0.302 5.042 4.740 -0.000 0.000 0.287 73 N C -0.928 174.330 175.510 -0.419 0.000 1.016 73 N CA -1.066 51.839 53.050 -0.241 0.000 0.871 73 N CB 1.239 39.651 38.487 -0.124 0.000 1.299 73 N HN 0.276 nan 8.380 nan 0.000 0.482 74 W N 1.233 122.526 121.300 -0.012 0.000 2.812 74 W HA 0.225 4.885 4.660 -0.000 0.000 0.263 74 W C 1.300 177.793 176.519 -0.043 0.000 1.284 74 W CA -0.198 57.133 57.345 -0.023 0.000 1.430 74 W CB 0.601 30.081 29.460 0.033 0.000 1.088 74 W HN 0.533 nan 8.180 nan 0.000 0.623 75 D N 0.376 120.857 120.400 0.135 0.000 2.224 75 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 75 D C 0.975 177.273 176.300 -0.003 0.000 0.965 75 D CA 1.247 55.290 54.000 0.072 0.000 0.852 75 D CB 0.029 40.862 40.800 0.054 0.000 0.947 75 D HN 0.184 nan 8.370 nan 0.000 0.494 76 D N 0.071 120.428 120.400 -0.072 0.000 2.201 76 D HA -0.050 4.590 4.640 -0.000 0.000 0.209 76 D C 1.922 178.090 176.300 -0.219 0.000 0.961 76 D CA 0.251 54.179 54.000 -0.119 0.000 0.861 76 D CB -0.159 40.574 40.800 -0.112 0.000 0.997 76 D HN 0.025 nan 8.370 nan 0.000 0.486 77 M N 1.250 120.643 119.600 -0.344 0.000 2.106 77 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 77 M C 1.843 177.612 176.300 -0.885 0.000 1.068 77 M CA 1.558 56.469 55.300 -0.649 0.000 1.100 77 M CB -0.237 31.900 32.600 -0.772 0.000 1.351 77 M HN -0.007 nan 8.290 nan 0.000 0.404 78 E N -0.455 119.551 120.200 -0.323 0.000 2.031 78 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 78 E C 1.847 178.592 176.600 0.242 0.000 0.994 78 E CA 1.495 57.969 56.400 0.123 0.000 0.800 78 E CB -0.041 29.840 29.700 0.301 0.000 0.752 78 E HN 0.532 nan 8.360 nan 0.000 0.447 79 K N 0.253 120.712 120.400 0.097 0.000 2.211 79 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 79 K C 2.172 178.838 176.600 0.109 0.000 1.050 79 K CA 0.785 57.159 56.287 0.145 0.000 0.945 79 K CB -0.054 32.478 32.500 0.054 0.000 0.732 79 K HN 0.226 nan 8.250 nan 0.000 0.451 80 I N 0.263 120.794 120.570 -0.065 0.000 2.069 80 I HA -0.335 3.835 4.170 -0.000 0.000 0.237 80 I C 2.107 178.248 176.117 0.040 0.000 1.053 80 I CA 1.480 62.726 61.300 -0.090 0.000 1.311 80 I CB -0.447 37.436 38.000 -0.194 0.000 1.030 80 I HN 0.317 nan 8.210 nan 0.000 0.398 81 W N 0.632 121.923 121.300 -0.015 0.000 2.321 81 W HA -0.267 4.393 4.660 0.000 0.000 0.306 81 W C 2.636 178.939 176.519 -0.360 0.000 1.217 81 W CA 1.733 58.845 57.345 -0.388 0.000 1.257 81 W CB -1.726 27.442 29.460 -0.486 0.000 1.145 81 W HN 0.388 nan 8.180 nan 0.000 0.509 82 H N -1.316 117.968 119.070 0.356 0.000 2.426 82 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 82 H C 2.425 177.957 175.328 0.340 0.000 1.107 82 H CA 2.462 58.828 56.048 0.531 0.000 1.298 82 H CB -0.378 29.740 29.762 0.593 0.000 1.377 82 H HN 0.042 nan 8.280 nan 0.000 0.519 83 H N -0.806 118.361 119.070 0.162 0.000 2.384 83 H HA -0.005 4.551 4.556 -0.000 0.000 0.300 83 H C 1.698 176.914 175.328 -0.186 0.000 1.057 83 H CA 1.653 57.705 56.048 0.007 0.000 1.370 83 H CB -0.128 29.622 29.762 -0.021 0.000 1.417 83 H HN 0.373 nan 8.280 nan 0.000 0.527 84 T N 1.181 115.693 114.554 -0.070 0.000 2.803 84 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 84 T C 1.693 176.134 174.700 -0.431 0.000 1.052 84 T CA 1.581 63.505 62.100 -0.293 0.000 1.136 84 T CB -0.337 68.361 68.868 -0.283 0.000 0.864 84 T HN 0.150 nan 8.240 nan 0.000 0.467 85 F N -0.129 119.666 119.950 -0.258 0.000 2.104 85 F HA 0.188 4.715 4.527 -0.000 0.000 0.288 85 F C 1.998 177.549 175.800 -0.414 0.000 1.107 85 F CA 0.199 57.920 58.000 -0.464 0.000 1.208 85 F CB -0.989 37.526 39.000 -0.809 0.000 1.033 85 F HN 0.102 nan 8.300 nan 0.000 0.478 86 Y N -0.186 120.125 120.300 0.018 0.000 2.517 86 Y HA 0.044 4.594 4.550 -0.000 0.000 0.281 86 Y C 1.741 177.568 175.900 -0.122 0.000 1.125 86 Y CA 0.348 58.413 58.100 -0.059 0.000 1.283 86 Y CB -0.580 37.804 38.460 -0.127 0.000 1.042 86 Y HN 0.094 nan 8.280 nan 0.000 0.547 87 N N -1.244 117.385 118.700 -0.118 0.000 2.503 87 N HA -0.013 4.727 4.740 -0.000 0.000 0.210 87 N C 1.394 176.705 175.510 -0.331 0.000 1.077 87 N CA 0.469 53.322 53.050 -0.329 0.000 0.855 87 N CB 0.247 38.264 38.487 -0.783 0.000 1.323 87 N HN 0.217 nan 8.380 nan 0.000 0.452 88 E N 1.412 121.434 120.200 -0.297 0.000 2.033 88 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 88 E C 2.045 178.587 176.600 -0.097 0.000 0.960 88 E CA 0.317 56.591 56.400 -0.211 0.000 0.842 88 E CB -0.415 29.118 29.700 -0.278 0.000 0.816 88 E HN 0.144 nan 8.360 nan 0.000 0.468 89 L N 0.321 121.510 121.223 -0.055 0.000 2.376 89 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 89 L C 0.343 177.266 176.870 0.088 0.000 1.133 89 L CA 0.300 55.170 54.840 0.051 0.000 0.816 89 L CB -0.292 41.821 42.059 0.090 0.000 0.933 89 L HN 0.172 nan 8.230 nan 0.000 0.449 90 R N -0.074 120.450 120.500 0.038 0.000 3.267 90 R HA -0.131 4.209 4.340 -0.000 0.000 0.254 90 R C -0.809 175.561 176.300 0.116 0.000 0.993 90 R CA 0.538 56.679 56.100 0.069 0.000 0.670 90 R CB -1.943 28.389 30.300 0.053 0.000 1.125 90 R HN 0.340 nan 8.270 nan 0.000 0.434 91 V N -4.073 115.894 119.914 0.088 0.000 3.160 91 V HA 0.963 5.083 4.120 -0.000 0.000 0.310 91 V C -0.412 175.665 176.094 -0.030 0.000 1.181 91 V CA -0.636 61.718 62.300 0.088 0.000 1.047 91 V CB 2.489 34.340 31.823 0.048 0.000 1.068 91 V HN 0.209 nan 8.190 nan 0.000 0.441 92 A N 2.033 124.842 122.820 -0.019 0.000 2.277 92 A HA 0.786 5.106 4.320 -0.000 0.000 0.318 92 A C -1.256 176.167 177.584 -0.268 0.000 1.339 92 A CA -1.632 50.345 52.037 -0.100 0.000 0.875 92 A CB 0.804 19.829 19.000 0.043 0.000 1.158 92 A HN 0.769 nan 8.150 nan 0.000 0.514 93 P HA -0.279 nan 4.420 nan 0.000 0.217 93 P C 1.031 178.055 177.300 -0.461 0.000 1.151 93 P CA 1.745 64.297 63.100 -0.913 0.000 0.849 93 P CB 0.194 31.013 31.700 -1.468 0.000 0.787 94 E N 0.020 120.052 120.200 -0.279 0.000 2.338 94 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 94 E C 1.519 178.015 176.600 -0.174 0.000 1.007 94 E CA 0.962 57.254 56.400 -0.179 0.000 0.849 94 E CB -0.600 29.042 29.700 -0.096 0.000 0.774 94 E HN 0.288 nan 8.360 nan 0.000 0.506 95 E N 0.399 120.478 120.200 -0.202 0.000 2.190 95 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 95 E C 0.290 176.683 176.600 -0.344 0.000 0.978 95 E CA 0.520 56.758 56.400 -0.270 0.000 0.839 95 E CB 0.136 29.637 29.700 -0.332 0.000 0.787 95 E HN 0.421 nan 8.360 nan 0.000 0.473 96 H N 0.241 119.145 119.070 -0.277 0.000 2.495 96 H HA 0.329 4.885 4.556 -0.000 0.000 0.348 96 H C -2.241 172.881 175.328 -0.343 0.000 1.113 96 H CA -2.230 53.633 56.048 -0.308 0.000 1.195 96 H CB 1.609 31.148 29.762 -0.372 0.000 1.521 96 H HN -0.139 nan 8.280 nan 0.000 0.509 97 P HA -0.016 nan 4.420 nan 0.000 0.268 97 P C -0.538 176.555 177.300 -0.345 0.000 1.208 97 P CA -0.010 62.782 63.100 -0.513 0.000 0.777 97 P CB 0.821 31.937 31.700 -0.974 0.000 0.875 98 V N 3.438 123.237 119.914 -0.192 0.000 2.735 98 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 98 V C -0.573 175.771 176.094 0.417 0.000 1.061 98 V CA -0.626 61.724 62.300 0.084 0.000 0.913 98 V CB 2.010 33.840 31.823 0.011 0.000 1.005 98 V HN 0.307 nan 8.190 nan 0.000 0.428 99 L N 5.591 127.044 121.223 0.384 0.000 2.381 99 L HA 0.719 5.059 4.340 -0.000 0.000 0.274 99 L C -1.132 175.874 176.870 0.228 0.000 0.988 99 L CA -0.036 55.014 54.840 0.349 0.000 0.824 99 L CB 1.417 43.642 42.059 0.276 0.000 1.263 99 L HN 0.566 nan 8.230 nan 0.000 0.410 100 L N 3.186 124.555 121.223 0.243 0.000 2.341 100 L HA 0.680 5.020 4.340 -0.000 0.000 0.267 100 L C 0.256 177.230 176.870 0.174 0.000 1.009 100 L CA -0.794 54.185 54.840 0.233 0.000 0.819 100 L CB 2.434 44.694 42.059 0.335 0.000 1.323 100 L HN 0.730 nan 8.230 nan 0.000 0.425 101 T N -1.300 113.357 114.554 0.171 0.000 2.874 101 T HA 0.566 4.916 4.350 -0.000 0.000 0.281 101 T C -0.470 174.319 174.700 0.148 0.000 0.994 101 T CA -0.682 61.495 62.100 0.127 0.000 1.015 101 T CB 1.635 70.572 68.868 0.115 0.000 1.028 101 T HN 0.742 nan 8.240 nan 0.000 0.523 102 E N -0.137 120.120 120.200 0.096 0.000 2.413 102 E HA 0.630 4.980 4.350 -0.000 0.000 0.277 102 E C -0.853 175.774 176.600 0.045 0.000 0.958 102 E CA -1.582 54.878 56.400 0.099 0.000 0.779 102 E CB 1.462 31.223 29.700 0.102 0.000 1.278 102 E HN 0.845 nan 8.360 nan 0.000 0.456 103 A N 2.118 124.966 122.820 0.046 0.000 2.466 103 A HA 0.352 4.672 4.320 -0.000 0.000 0.238 103 A C -2.180 175.316 177.584 -0.148 0.000 1.074 103 A CA -1.077 50.953 52.037 -0.011 0.000 0.774 103 A CB -0.504 18.536 19.000 0.068 0.000 1.015 103 A HN 0.500 nan 8.150 nan 0.000 0.498 104 P HA 0.141 nan 4.420 nan 0.000 0.264 104 P C -0.529 176.441 177.300 -0.549 0.000 1.229 104 P CA 0.529 63.344 63.100 -0.474 0.000 0.780 104 P CB 0.094 31.438 31.700 -0.592 0.000 0.808 105 M N -0.005 119.457 119.600 -0.230 0.000 2.812 105 M HA -0.208 4.272 4.480 -0.000 0.000 0.187 105 M C -0.347 175.945 176.300 -0.012 0.000 1.037 105 M CA 0.426 55.670 55.300 -0.092 0.000 0.675 105 M CB -2.355 30.217 32.600 -0.046 0.000 1.329 105 M HN 0.420 nan 8.290 nan 0.000 0.802 106 N N 1.718 120.421 118.700 0.004 0.000 2.456 106 N HA 0.719 5.459 4.740 -0.000 0.000 0.296 106 N C -2.532 173.029 175.510 0.084 0.000 1.102 106 N CA -1.319 51.769 53.050 0.063 0.000 0.924 106 N CB 1.463 39.992 38.487 0.070 0.000 1.186 106 N HN 0.036 nan 8.380 nan 0.000 0.492 107 P HA 0.025 nan 4.420 nan 0.000 0.264 107 P C 0.026 177.401 177.300 0.125 0.000 1.193 107 P CA 0.071 63.243 63.100 0.121 0.000 0.763 107 P CB 0.594 32.383 31.700 0.149 0.000 0.810 108 K N 1.504 121.963 120.400 0.097 0.000 2.032 108 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 108 K C 2.029 178.691 176.600 0.103 0.000 1.048 108 K CA 2.212 58.553 56.287 0.090 0.000 0.927 108 K CB -0.438 32.103 32.500 0.069 0.000 0.712 108 K HN 0.558 nan 8.250 nan 0.000 0.441 109 S N 1.426 117.190 115.700 0.107 0.000 2.368 109 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 109 S C 1.698 176.384 174.600 0.143 0.000 1.030 109 S CA 1.396 59.660 58.200 0.106 0.000 0.999 109 S CB -0.459 62.804 63.200 0.104 0.000 0.844 109 S HN 0.227 nan 8.310 nan 0.000 0.459 110 N N 1.661 120.508 118.700 0.245 0.000 2.166 110 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 110 N C 1.749 177.469 175.510 0.350 0.000 1.019 110 N CA 1.205 54.518 53.050 0.439 0.000 0.856 110 N CB -0.503 38.286 38.487 0.503 0.000 0.993 110 N HN 0.554 nan 8.380 nan 0.000 0.426 111 R N 1.326 121.970 120.500 0.240 0.000 2.082 111 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 111 R C 1.687 178.083 176.300 0.160 0.000 1.140 111 R CA 1.576 57.799 56.100 0.205 0.000 0.920 111 R CB -0.173 30.209 30.300 0.137 0.000 0.828 111 R HN 0.262 nan 8.270 nan 0.000 0.430 112 E N 0.100 120.370 120.200 0.117 0.000 2.187 112 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 112 E C 1.944 178.560 176.600 0.026 0.000 1.004 112 E CA 1.529 57.987 56.400 0.097 0.000 0.813 112 E CB -0.067 29.677 29.700 0.074 0.000 0.736 112 E HN 0.140 nan 8.360 nan 0.000 0.468 113 K N 1.002 121.336 120.400 -0.109 0.000 2.062 113 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 113 K C 1.961 178.263 176.600 -0.497 0.000 1.051 113 K CA 1.032 57.090 56.287 -0.380 0.000 0.941 113 K CB -0.186 31.882 32.500 -0.720 0.000 0.719 113 K HN 0.063 nan 8.250 nan 0.000 0.440 114 M N 0.221 119.568 119.600 -0.421 0.000 2.086 114 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 114 M C 1.406 177.697 176.300 -0.015 0.000 1.067 114 M CA 2.079 57.314 55.300 -0.107 0.000 1.116 114 M CB -0.350 32.472 32.600 0.369 0.000 1.348 114 M HN 0.204 nan 8.290 nan 0.000 0.407 115 T N 0.318 114.991 114.554 0.198 0.000 2.624 115 T HA -0.301 4.049 4.350 -0.000 0.000 0.268 115 T C 1.619 176.416 174.700 0.161 0.000 1.041 115 T CA 1.982 64.286 62.100 0.340 0.000 1.159 115 T CB -0.508 68.621 68.868 0.435 0.000 0.863 115 T HN 0.547 nan 8.240 nan 0.000 0.434 116 Q N 0.337 120.216 119.800 0.131 0.000 1.985 116 Q HA -0.135 4.205 4.340 -0.000 0.000 0.207 116 Q C 2.438 178.441 176.000 0.004 0.000 0.996 116 Q CA 1.757 57.635 55.803 0.125 0.000 0.851 116 Q CB -0.353 28.423 28.738 0.064 0.000 0.921 116 Q HN 0.547 nan 8.270 nan 0.000 0.418 117 I N 0.337 120.884 120.570 -0.037 0.000 2.208 117 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 117 I C 2.594 178.709 176.117 -0.002 0.000 1.097 117 I CA 0.973 62.287 61.300 0.024 0.000 1.363 117 I CB -0.318 37.806 38.000 0.206 0.000 1.051 117 I HN 0.397 nan 8.210 nan 0.000 0.413 118 M N -0.082 119.398 119.600 -0.201 0.000 2.059 118 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 118 M C 2.420 178.465 176.300 -0.425 0.000 1.072 118 M CA 2.156 57.179 55.300 -0.462 0.000 1.117 118 M CB -0.938 30.873 32.600 -1.315 0.000 1.320 118 M HN 0.146 nan 8.290 nan 0.000 0.408 119 F N 0.288 119.961 119.950 -0.462 0.000 2.407 119 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 119 F C 2.187 177.843 175.800 -0.241 0.000 1.097 119 F CA 0.784 58.519 58.000 -0.442 0.000 1.422 119 F CB -0.325 38.103 39.000 -0.953 0.000 1.067 119 F HN 0.280 nan 8.300 nan 0.000 0.539 120 E N -0.449 119.742 120.200 -0.016 0.000 2.068 120 E HA -0.030 4.320 4.350 -0.000 0.000 0.201 120 E C 2.024 178.581 176.600 -0.072 0.000 0.947 120 E CA 1.064 57.467 56.400 0.004 0.000 0.909 120 E CB -0.433 29.291 29.700 0.039 0.000 1.015 120 E HN 0.071 nan 8.360 nan 0.000 0.484 121 T N 0.649 115.100 114.554 -0.171 0.000 2.977 121 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 121 T C 0.997 175.356 174.700 -0.569 0.000 1.105 121 T CA 1.000 62.885 62.100 -0.359 0.000 1.116 121 T CB -0.126 68.442 68.868 -0.499 0.000 0.878 121 T HN 0.030 nan 8.240 nan 0.000 0.509 122 F N 0.470 120.417 119.950 -0.006 0.000 2.724 122 F HA 0.401 4.928 4.527 -0.000 0.000 0.306 122 F C 1.276 176.953 175.800 -0.205 0.000 1.100 122 F CA -1.320 56.610 58.000 -0.117 0.000 1.255 122 F CB -0.557 38.333 39.000 -0.183 0.000 1.072 122 F HN 0.110 nan 8.300 nan 0.000 0.589 123 N N 1.312 119.997 118.700 -0.025 0.000 2.681 123 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 123 N C -0.068 175.386 175.510 -0.094 0.000 1.133 123 N CA 0.238 53.271 53.050 -0.029 0.000 0.732 123 N CB -0.649 37.834 38.487 -0.006 0.000 1.107 123 N HN 0.135 nan 8.380 nan 0.000 0.559 124 V N -1.221 118.553 119.914 -0.233 0.000 2.694 124 V HA 0.113 4.233 4.120 -0.000 0.000 0.306 124 V C -0.566 175.395 176.094 -0.221 0.000 1.054 124 V CA -0.528 61.578 62.300 -0.324 0.000 1.161 124 V CB 0.960 32.492 31.823 -0.485 0.000 0.916 124 V HN 0.046 nan 8.190 nan 0.000 0.490 125 P HA 0.091 nan 4.420 nan 0.000 0.220 125 P C 0.391 177.705 177.300 0.023 0.000 1.148 125 P CA 1.889 64.954 63.100 -0.058 0.000 0.803 125 P CB 0.298 31.925 31.700 -0.121 0.000 0.782 126 A N -1.462 121.273 122.820 -0.142 0.000 2.605 126 A HA 0.637 4.957 4.320 -0.000 0.000 0.294 126 A C -1.880 175.593 177.584 -0.185 0.000 1.062 126 A CA -0.444 51.543 52.037 -0.083 0.000 0.682 126 A CB 1.022 19.787 19.000 -0.391 0.000 1.278 126 A HN 0.011 nan 8.150 nan 0.000 0.410 127 F N 0.587 120.499 119.950 -0.064 0.000 2.654 127 F HA 0.795 5.322 4.527 -0.000 0.000 0.308 127 F C -2.097 174.049 175.800 0.577 0.000 1.108 127 F CA -1.220 56.792 58.000 0.020 0.000 0.957 127 F CB 1.586 40.269 39.000 -0.529 0.000 1.309 127 F HN 0.770 nan 8.300 nan 0.000 0.446 128 Y N 3.369 123.464 120.300 -0.342 0.000 2.552 128 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 128 Y C -1.700 173.757 175.900 -0.739 0.000 1.094 128 Y CA -1.062 56.769 58.100 -0.450 0.000 1.028 128 Y CB 1.917 40.415 38.460 0.063 0.000 1.321 128 Y HN 0.516 nan 8.280 nan 0.000 0.456 129 V N 2.958 122.386 119.914 -0.811 0.000 2.472 129 V HA 0.762 4.882 4.120 -0.000 0.000 0.290 129 V C -0.446 175.483 176.094 -0.276 0.000 1.037 129 V CA -0.613 61.446 62.300 -0.403 0.000 0.908 129 V CB 1.315 33.005 31.823 -0.222 0.000 0.985 129 V HN 0.747 nan 8.190 nan 0.000 0.454 130 S N 3.543 119.209 115.700 -0.056 0.000 2.547 130 S HA 0.608 5.078 4.470 -0.000 0.000 0.281 130 S C -0.405 174.200 174.600 0.009 0.000 1.118 130 S CA -0.543 57.658 58.200 0.001 0.000 0.947 130 S CB 1.645 64.889 63.200 0.074 0.000 1.053 130 S HN 0.614 nan 8.310 nan 0.000 0.482 131 I N 3.767 124.335 120.570 -0.004 0.000 2.581 131 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 131 I C 1.731 177.826 176.117 -0.037 0.000 1.129 131 I CA 0.115 61.396 61.300 -0.033 0.000 1.397 131 I CB 0.362 38.326 38.000 -0.060 0.000 1.399 131 I HN 0.789 nan 8.210 nan 0.000 0.537 132 Q N 5.226 125.009 119.800 -0.028 0.000 1.914 132 Q HA -0.338 4.002 4.340 -0.000 0.000 0.222 132 Q C 2.281 178.256 176.000 -0.041 0.000 1.031 132 Q CA 2.604 58.399 55.803 -0.014 0.000 0.886 132 Q CB -0.342 28.400 28.738 0.007 0.000 0.982 132 Q HN 0.911 nan 8.270 nan 0.000 0.417 133 A N 0.102 122.884 122.820 -0.064 0.000 2.042 133 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 133 A C 2.269 179.766 177.584 -0.145 0.000 1.167 133 A CA 1.892 53.876 52.037 -0.088 0.000 0.649 133 A CB -0.744 18.201 19.000 -0.093 0.000 0.809 133 A HN 0.279 nan 8.150 nan 0.000 0.457 134 V N -0.385 119.430 119.914 -0.165 0.000 2.591 134 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 134 V C 2.419 178.257 176.094 -0.427 0.000 1.053 134 V CA 1.565 63.695 62.300 -0.284 0.000 1.068 134 V CB -0.571 31.141 31.823 -0.185 0.000 0.689 134 V HN 0.584 nan 8.190 nan 0.000 0.462 135 L N -0.341 120.786 121.223 -0.159 0.000 2.109 135 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 135 L C 2.609 179.441 176.870 -0.063 0.000 1.086 135 L CA 1.282 56.103 54.840 -0.031 0.000 0.760 135 L CB -0.622 41.444 42.059 0.011 0.000 0.910 135 L HN 0.295 nan 8.230 nan 0.000 0.437 136 S N 0.519 116.172 115.700 -0.078 0.000 2.368 136 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 136 S C 1.938 176.480 174.600 -0.096 0.000 1.030 136 S CA 1.391 59.559 58.200 -0.054 0.000 0.999 136 S CB -0.418 62.757 63.200 -0.042 0.000 0.844 136 S HN 0.327 nan 8.310 nan 0.000 0.459 137 L N 0.528 121.630 121.223 -0.201 0.000 2.081 137 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 137 L C 2.028 178.746 176.870 -0.254 0.000 1.080 137 L CA 1.718 56.401 54.840 -0.262 0.000 0.754 137 L CB -0.469 41.354 42.059 -0.394 0.000 0.893 137 L HN 0.220 nan 8.230 nan 0.000 0.433 138 Y N -0.335 119.931 120.300 -0.057 0.000 2.163 138 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 138 Y C 2.765 178.632 175.900 -0.055 0.000 1.136 138 Y CA 1.244 59.300 58.100 -0.072 0.000 1.147 138 Y CB -1.125 37.265 38.460 -0.116 0.000 0.987 138 Y HN 0.198 nan 8.280 nan 0.000 0.509 139 S N -0.494 115.251 115.700 0.075 0.000 2.603 139 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 139 S C 1.838 176.457 174.600 0.032 0.000 0.972 139 S CA 0.931 59.161 58.200 0.049 0.000 0.935 139 S CB -0.527 62.703 63.200 0.051 0.000 0.769 139 S HN 0.552 nan 8.310 nan 0.000 0.536 140 S N 0.567 116.274 115.700 0.011 0.000 2.556 140 S HA 0.393 4.863 4.470 -0.000 0.000 0.216 140 S C 1.220 175.829 174.600 0.015 0.000 0.970 140 S CA 0.314 58.518 58.200 0.005 0.000 0.912 140 S CB -0.079 63.111 63.200 -0.018 0.000 0.790 140 S HN 0.676 nan 8.310 nan 0.000 0.504 141 G N 1.021 109.839 108.800 0.030 0.000 2.289 141 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.280 141 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.280 141 G C -0.158 174.762 174.900 0.032 0.000 1.089 141 G CA -0.048 45.074 45.100 0.036 0.000 0.939 141 G HN 0.641 nan 8.290 nan 0.000 0.499 142 R N -1.485 119.034 120.500 0.032 0.000 2.837 142 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 142 R C 1.513 177.836 176.300 0.038 0.000 0.993 142 R CA -0.037 56.072 56.100 0.015 0.000 0.931 142 R CB 1.126 31.412 30.300 -0.024 0.000 1.206 142 R HN 0.268 nan 8.270 nan 0.000 0.474 143 T N -3.605 110.961 114.554 0.021 0.000 3.015 143 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 143 T C 0.386 175.063 174.700 -0.038 0.000 1.057 143 T CA 0.193 62.297 62.100 0.007 0.000 1.066 143 T CB 0.394 69.260 68.868 -0.002 0.000 0.959 143 T HN 0.390 nan 8.240 nan 0.000 0.488 144 T N 1.404 115.948 114.554 -0.018 0.000 2.812 144 T HA 0.692 5.042 4.350 -0.000 0.000 0.282 144 T C -0.366 174.335 174.700 0.002 0.000 0.990 144 T CA -0.620 61.488 62.100 0.013 0.000 0.960 144 T CB 1.541 70.463 68.868 0.090 0.000 0.948 144 T HN 0.562 nan 8.240 nan 0.000 0.438 145 G N 2.063 110.851 108.800 -0.019 0.000 2.717 145 G HA2 0.483 4.443 3.960 -0.000 0.000 0.300 145 G HA3 0.483 4.443 3.960 -0.000 0.000 0.300 145 G C -1.467 173.398 174.900 -0.058 0.000 1.424 145 G CA -0.738 44.340 45.100 -0.037 0.000 1.033 145 G HN 0.768 nan 8.290 nan 0.000 0.577 146 I N 2.912 123.449 120.570 -0.055 0.000 2.329 146 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 146 I C -0.280 175.804 176.117 -0.055 0.000 1.109 146 I CA -0.258 60.999 61.300 -0.071 0.000 1.297 146 I CB 0.624 38.572 38.000 -0.086 0.000 1.433 146 I HN 0.203 nan 8.210 nan 0.000 0.509 147 V N 8.273 128.145 119.914 -0.070 0.000 2.435 147 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 147 V C -0.474 175.587 176.094 -0.054 0.000 1.030 147 V CA -0.767 61.495 62.300 -0.063 0.000 0.881 147 V CB 1.534 33.305 31.823 -0.085 0.000 0.983 147 V HN 0.565 nan 8.190 nan 0.000 0.445 148 L N 4.284 125.481 121.223 -0.043 0.000 2.345 148 L HA 0.635 4.975 4.340 -0.000 0.000 0.274 148 L C -0.610 176.238 176.870 -0.036 0.000 0.999 148 L CA -0.013 54.803 54.840 -0.040 0.000 0.849 148 L CB 1.214 43.242 42.059 -0.053 0.000 1.220 148 L HN 0.601 nan 8.230 nan 0.000 0.422 149 D N 2.259 122.649 120.400 -0.016 0.000 2.255 149 D HA 0.437 5.077 4.640 -0.000 0.000 0.249 149 D C -1.027 175.262 176.300 -0.018 0.000 1.078 149 D CA 0.343 54.338 54.000 -0.009 0.000 0.896 149 D CB 1.642 42.454 40.800 0.020 0.000 1.194 149 D HN 0.490 nan 8.370 nan 0.000 0.429 150 S N 1.669 117.347 115.700 -0.037 0.000 2.776 150 S HA 0.635 5.105 4.470 -0.000 0.000 0.284 150 S C 0.103 174.675 174.600 -0.048 0.000 1.160 150 S CA -0.545 57.629 58.200 -0.043 0.000 1.051 150 S CB 0.614 63.779 63.200 -0.057 0.000 1.037 150 S HN 0.491 nan 8.310 nan 0.000 0.485 151 G N 2.585 111.366 108.800 -0.030 0.000 2.882 151 G HA2 0.237 4.197 3.960 -0.000 0.000 0.164 151 G HA3 0.237 4.197 3.960 -0.000 0.000 0.164 151 G C 0.327 175.200 174.900 -0.045 0.000 1.429 151 G CA 0.017 45.095 45.100 -0.037 0.000 1.059 151 G HN 0.646 nan 8.290 nan 0.000 0.581 152 D N -1.631 118.742 120.400 -0.046 0.000 2.183 152 D HA 0.107 4.747 4.640 -0.000 0.000 0.205 152 D C 2.251 178.509 176.300 -0.070 0.000 0.962 152 D CA 1.509 55.477 54.000 -0.053 0.000 0.849 152 D CB -0.032 40.736 40.800 -0.055 0.000 0.978 152 D HN 0.345 nan 8.370 nan 0.000 0.488 153 G N -0.414 108.340 108.800 -0.077 0.000 2.570 153 G HA2 0.189 4.149 3.960 -0.000 0.000 0.209 153 G HA3 0.189 4.149 3.960 -0.000 0.000 0.209 153 G C 0.211 175.092 174.900 -0.031 0.000 1.168 153 G CA 0.091 45.123 45.100 -0.112 0.000 0.831 153 G HN 0.203 nan 8.290 nan 0.000 0.564 154 V N 0.173 120.087 119.914 0.000 0.000 2.960 154 V HA 0.732 4.852 4.120 -0.000 0.000 0.315 154 V C -0.972 175.106 176.094 -0.027 0.000 1.087 154 V CA -0.440 61.864 62.300 0.006 0.000 0.982 154 V CB 2.509 34.367 31.823 0.058 0.000 1.039 154 V HN 0.133 nan 8.190 nan 0.000 0.437 155 T N 3.600 118.086 114.554 -0.114 0.000 3.103 155 T HA 0.471 4.821 4.350 -0.000 0.000 0.352 155 T C -1.105 173.525 174.700 -0.115 0.000 1.048 155 T CA -0.190 61.857 62.100 -0.089 0.000 1.175 155 T CB -0.045 68.767 68.868 -0.094 0.000 1.029 155 T HN 0.776 nan 8.240 nan 0.000 0.498 156 H N 0.478 119.518 119.070 -0.050 0.000 2.495 156 H HA 0.695 5.251 4.556 -0.000 0.000 0.348 156 H C -0.517 174.770 175.328 -0.069 0.000 1.113 156 H CA -0.832 55.183 56.048 -0.055 0.000 1.195 156 H CB 1.555 31.290 29.762 -0.044 0.000 1.521 156 H HN 0.293 nan 8.280 nan 0.000 0.509 157 V N 4.007 123.956 119.914 0.059 0.000 2.495 157 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 157 V C -0.632 175.435 176.094 -0.046 0.000 1.031 157 V CA -0.767 61.522 62.300 -0.018 0.000 0.871 157 V CB 1.713 33.512 31.823 -0.040 0.000 0.988 157 V HN 0.458 nan 8.190 nan 0.000 0.432 158 V N 5.838 125.703 119.914 -0.082 0.000 2.623 158 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 158 V C -2.611 173.404 176.094 -0.133 0.000 1.054 158 V CA -1.519 60.708 62.300 -0.122 0.000 0.882 158 V CB 2.957 34.698 31.823 -0.136 0.000 1.002 158 V HN 0.774 nan 8.190 nan 0.000 0.424 159 P HA 0.411 nan 4.420 nan 0.000 0.274 159 P C -0.574 176.658 177.300 -0.114 0.000 1.504 159 P CA -0.079 62.934 63.100 -0.145 0.000 1.011 159 P CB 0.470 32.057 31.700 -0.189 0.000 1.366 160 I N 4.895 125.416 120.570 -0.082 0.000 2.291 160 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 160 I C 0.098 176.248 176.117 0.055 0.000 1.064 160 I CA -0.709 60.556 61.300 -0.059 0.000 1.269 160 I CB 0.081 38.011 38.000 -0.117 0.000 1.418 160 I HN 0.273 nan 8.210 nan 0.000 0.485 161 Y N 6.594 126.877 120.300 -0.029 0.000 2.342 161 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 161 Y C 0.751 176.704 175.900 0.089 0.000 0.965 161 Y CA -1.281 56.835 58.100 0.027 0.000 1.159 161 Y CB 1.209 39.695 38.460 0.043 0.000 1.157 161 Y HN 0.718 nan 8.280 nan 0.000 0.486 162 A N 4.302 126.816 122.820 -0.510 0.000 2.687 162 A HA -0.033 4.287 4.320 -0.000 0.000 0.299 162 A C 1.708 179.231 177.584 -0.102 0.000 1.497 162 A CA 1.657 53.465 52.037 -0.382 0.000 0.751 162 A CB -2.026 16.610 19.000 -0.606 0.000 1.048 162 A HN 2.348 nan 8.150 nan 0.000 0.464 163 G N -2.282 106.508 108.800 -0.018 0.000 2.304 163 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 163 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 163 G C 0.283 175.271 174.900 0.145 0.000 1.014 163 G CA 0.645 45.795 45.100 0.083 0.000 0.619 163 G HN 2.062 nan 8.290 nan 0.000 0.525 164 F N 3.638 123.571 119.950 -0.027 0.000 2.420 164 F HA 0.543 5.070 4.527 0.000 0.000 0.352 164 F C 1.117 176.922 175.800 0.007 0.000 1.108 164 F CA -0.242 57.762 58.000 0.006 0.000 1.162 164 F CB 0.962 39.975 39.000 0.022 0.000 1.118 164 F HN 0.295 nan 8.300 nan 0.000 0.510 165 S N 6.659 122.087 115.700 -0.453 0.000 2.549 165 S HA 0.335 4.805 4.470 -0.000 0.000 0.279 165 S C -0.484 173.601 174.600 -0.858 0.000 1.321 165 S CA -0.866 57.033 58.200 -0.502 0.000 1.054 165 S CB 0.913 63.899 63.200 -0.356 0.000 0.899 165 S HN 0.685 nan 8.310 nan 0.000 0.497 166 L N 4.053 124.988 121.223 -0.479 0.000 2.328 166 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 166 L C -1.738 174.933 176.870 -0.331 0.000 1.111 166 L CA -2.003 52.605 54.840 -0.388 0.000 0.909 166 L CB 0.671 42.560 42.059 -0.283 0.000 1.277 166 L HN 0.507 nan 8.230 nan 0.000 0.433 167 P HA -0.202 nan 4.420 nan 0.000 0.218 167 P C 1.276 178.543 177.300 -0.056 0.000 1.148 167 P CA 1.147 64.171 63.100 -0.126 0.000 0.822 167 P CB -0.090 31.573 31.700 -0.061 0.000 0.784 168 H N -1.104 117.928 119.070 -0.062 0.000 2.570 168 H HA 0.228 4.784 4.556 -0.000 0.000 0.280 168 H C 0.781 176.076 175.328 -0.056 0.000 1.038 168 H CA 1.167 57.190 56.048 -0.042 0.000 1.186 168 H CB -0.432 29.317 29.762 -0.022 0.000 1.339 168 H HN 0.100 nan 8.280 nan 0.000 0.615 169 A N 0.813 123.457 122.820 -0.293 0.000 2.600 169 A HA 0.276 4.596 4.320 -0.000 0.000 0.252 169 A C 0.641 178.137 177.584 -0.147 0.000 1.200 169 A CA -0.526 51.380 52.037 -0.217 0.000 0.981 169 A CB 0.231 19.048 19.000 -0.304 0.000 1.207 169 A HN 0.208 nan 8.150 nan 0.000 0.577 170 I N 2.307 122.802 120.570 -0.125 0.000 2.578 170 I HA 0.081 4.251 4.170 -0.000 0.000 0.286 170 I C -0.240 175.870 176.117 -0.013 0.000 1.126 170 I CA 0.794 62.045 61.300 -0.081 0.000 1.380 170 I CB 0.115 38.056 38.000 -0.097 0.000 1.408 170 I HN 0.243 nan 8.210 nan 0.000 0.532 171 L N 7.122 128.344 121.223 -0.002 0.000 2.298 171 L HA 0.728 5.068 4.340 -0.000 0.000 0.268 171 L C -0.024 176.860 176.870 0.023 0.000 1.010 171 L CA -0.956 53.887 54.840 0.004 0.000 0.812 171 L CB 2.008 44.047 42.059 -0.034 0.000 1.331 171 L HN 0.552 nan 8.230 nan 0.000 0.450 172 R N 0.609 121.078 120.500 -0.051 0.000 2.634 172 R HA 0.597 4.937 4.340 -0.000 0.000 0.263 172 R C -2.114 174.102 176.300 -0.140 0.000 1.060 172 R CA -0.545 55.465 56.100 -0.151 0.000 0.898 172 R CB 2.006 32.125 30.300 -0.301 0.000 1.253 172 R HN 0.552 nan 8.270 nan 0.000 0.461 173 I N 2.145 122.621 120.570 -0.157 0.000 2.466 173 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 173 I C -0.891 175.143 176.117 -0.139 0.000 1.026 173 I CA -0.845 60.377 61.300 -0.130 0.000 1.078 173 I CB 2.212 40.145 38.000 -0.113 0.000 1.249 173 I HN 0.564 nan 8.210 nan 0.000 0.429 174 D N 7.101 127.424 120.400 -0.129 0.000 2.545 174 D HA 0.368 5.008 4.640 -0.000 0.000 0.227 174 D C -0.777 175.507 176.300 -0.025 0.000 1.150 174 D CA 0.256 54.207 54.000 -0.082 0.000 1.046 174 D CB 0.195 40.897 40.800 -0.163 0.000 1.098 174 D HN 0.136 nan 8.370 nan 0.000 0.502 175 L N 1.285 122.488 121.223 -0.034 0.000 2.639 175 L HA 0.706 5.046 4.340 -0.000 0.000 0.264 175 L C -1.444 175.409 176.870 -0.028 0.000 0.948 175 L CA -0.250 54.571 54.840 -0.032 0.000 0.912 175 L CB 1.239 43.261 42.059 -0.060 0.000 1.294 175 L HN 0.237 nan 8.230 nan 0.000 0.412 176 A N 2.909 125.723 122.820 -0.010 0.000 2.594 176 A HA 0.682 5.002 4.320 -0.000 0.000 0.307 176 A C 0.789 178.383 177.584 0.017 0.000 1.203 176 A CA -0.088 51.949 52.037 -0.001 0.000 0.644 176 A CB 0.015 19.003 19.000 -0.020 0.000 1.349 176 A HN 1.002 nan 8.150 nan 0.000 0.510 177 G N -0.388 108.423 108.800 0.019 0.000 2.450 177 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 177 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 177 G C 1.424 176.342 174.900 0.030 0.000 1.130 177 G CA 1.460 46.592 45.100 0.052 0.000 0.760 177 G HN 0.783 nan 8.290 nan 0.000 0.557 178 R N 0.641 121.131 120.500 -0.017 0.000 2.061 178 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 178 R C 2.182 178.473 176.300 -0.016 0.000 1.140 178 R CA 1.924 57.999 56.100 -0.042 0.000 0.940 178 R CB -0.444 29.795 30.300 -0.102 0.000 0.839 178 R HN 0.310 nan 8.270 nan 0.000 0.429 179 D N 0.897 121.292 120.400 -0.008 0.000 2.182 179 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 179 D C 1.886 178.218 176.300 0.053 0.000 0.986 179 D CA 0.847 54.856 54.000 0.015 0.000 0.847 179 D CB -0.020 40.782 40.800 0.004 0.000 0.942 179 D HN 0.171 nan 8.370 nan 0.000 0.467 180 L N 0.599 121.858 121.223 0.060 0.000 2.046 180 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 180 L C 2.252 179.181 176.870 0.098 0.000 1.077 180 L CA 1.546 56.443 54.840 0.094 0.000 0.747 180 L CB -1.167 40.971 42.059 0.130 0.000 0.896 180 L HN 0.166 nan 8.230 nan 0.000 0.432 181 T N -0.646 113.942 114.554 0.057 0.000 2.777 181 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 181 T C 1.466 176.176 174.700 0.015 0.000 1.040 181 T CA 1.236 63.346 62.100 0.017 0.000 1.141 181 T CB -0.127 68.736 68.868 -0.007 0.000 0.868 181 T HN 0.319 nan 8.240 nan 0.000 0.444 182 D N 0.095 120.517 120.400 0.036 0.000 2.149 182 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 182 D C 1.720 178.063 176.300 0.072 0.000 0.990 182 D CA 0.993 55.018 54.000 0.042 0.000 0.839 182 D CB -0.312 40.515 40.800 0.044 0.000 0.948 182 D HN 0.387 nan 8.370 nan 0.000 0.460 183 Y N 1.270 121.562 120.300 -0.013 0.000 2.114 183 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 183 Y C 2.226 178.120 175.900 -0.010 0.000 1.143 183 Y CA 0.920 59.014 58.100 -0.010 0.000 1.135 183 Y CB -0.577 37.873 38.460 -0.017 0.000 0.980 183 Y HN -0.097 nan 8.280 nan 0.000 0.499 184 L N -0.088 121.078 121.223 -0.096 0.000 2.191 184 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 184 L C 2.413 179.220 176.870 -0.106 0.000 1.103 184 L CA 1.744 56.494 54.840 -0.150 0.000 0.769 184 L CB -0.665 41.337 42.059 -0.094 0.000 0.908 184 L HN 0.412 nan 8.230 nan 0.000 0.438 185 M N -1.252 118.312 119.600 -0.060 0.000 2.200 185 M HA -0.197 4.283 4.480 -0.000 0.000 0.265 185 M C 2.289 178.600 176.300 0.018 0.000 1.066 185 M CA 1.540 56.846 55.300 0.010 0.000 1.127 185 M CB -0.146 32.462 32.600 0.014 0.000 1.379 185 M HN 0.201 nan 8.290 nan 0.000 0.420 186 K N 1.118 121.483 120.400 -0.058 0.000 1.973 186 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 186 K C 1.716 178.251 176.600 -0.108 0.000 1.047 186 K CA 2.143 58.383 56.287 -0.079 0.000 0.937 186 K CB -0.572 31.856 32.500 -0.119 0.000 0.721 186 K HN 0.620 nan 8.250 nan 0.000 0.440 187 I N -0.954 119.474 120.570 -0.236 0.000 3.001 187 I HA -0.109 4.061 4.170 -0.000 0.000 0.268 187 I C 1.733 177.812 176.117 -0.063 0.000 1.267 187 I CA 0.628 61.802 61.300 -0.210 0.000 1.472 187 I CB -0.115 37.657 38.000 -0.380 0.000 1.089 187 I HN 0.078 nan 8.210 nan 0.000 0.468 188 L N 0.417 121.659 121.223 0.032 0.000 2.102 188 L HA -0.028 4.312 4.340 -0.000 0.000 0.202 188 L C 2.751 179.750 176.870 0.214 0.000 1.076 188 L CA 0.866 55.842 54.840 0.228 0.000 0.761 188 L CB -0.499 41.775 42.059 0.359 0.000 0.921 188 L HN 0.170 nan 8.230 nan 0.000 0.444 189 S N -0.030 115.751 115.700 0.136 0.000 2.383 189 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 189 S C 1.726 176.311 174.600 -0.025 0.000 1.030 189 S CA 1.422 59.650 58.200 0.047 0.000 1.002 189 S CB -0.246 62.982 63.200 0.046 0.000 0.829 189 S HN 0.442 nan 8.310 nan 0.000 0.467 190 E N 0.374 120.557 120.200 -0.028 0.000 2.347 190 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 190 E C 2.097 178.658 176.600 -0.066 0.000 1.008 190 E CA 0.244 56.614 56.400 -0.049 0.000 0.852 190 E CB -0.027 29.643 29.700 -0.050 0.000 0.783 190 E HN 0.343 nan 8.360 nan 0.000 0.505 191 R N -0.033 120.431 120.500 -0.060 0.000 2.236 191 R HA -0.047 4.293 4.340 -0.000 0.000 0.208 191 R C 0.882 177.032 176.300 -0.250 0.000 1.036 191 R CA 1.095 57.134 56.100 -0.101 0.000 1.001 191 R CB 0.273 30.570 30.300 -0.005 0.000 0.896 191 R HN 0.238 nan 8.270 nan 0.000 0.464 192 G N -1.193 107.437 108.800 -0.283 0.000 2.173 192 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.142 192 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.142 192 G C -0.566 174.024 174.900 -0.517 0.000 1.019 192 G CA -0.547 44.332 45.100 -0.368 0.000 0.699 192 G HN 0.221 nan 8.290 nan 0.000 0.495 193 Y N 0.927 121.120 120.300 -0.178 0.000 2.301 193 Y HA 0.608 5.158 4.550 -0.000 0.000 0.325 193 Y C 1.020 176.707 175.900 -0.354 0.000 1.203 193 Y CA -0.077 57.805 58.100 -0.363 0.000 1.255 193 Y CB 1.914 40.029 38.460 -0.575 0.000 1.232 193 Y HN 0.073 nan 8.280 nan 0.000 0.501 194 S N 3.818 119.372 115.700 -0.244 0.000 2.464 194 S HA 0.426 4.896 4.470 -0.000 0.000 0.313 194 S C -1.441 173.029 174.600 -0.217 0.000 1.078 194 S CA -0.499 57.607 58.200 -0.157 0.000 1.096 194 S CB -0.820 62.327 63.200 -0.090 0.000 1.032 194 S HN 0.401 nan 8.310 nan 0.000 0.498 195 F N 2.862 122.857 119.950 0.074 0.000 2.403 195 F HA 0.401 4.928 4.527 -0.000 0.000 0.355 195 F C 1.194 177.006 175.800 0.020 0.000 1.119 195 F CA -0.965 57.056 58.000 0.035 0.000 1.007 195 F CB 1.709 40.716 39.000 0.011 0.000 1.194 195 F HN 0.574 nan 8.300 nan 0.000 0.443 196 S N -0.999 114.828 115.700 0.211 0.000 3.084 196 S HA 0.081 4.551 4.470 -0.000 0.000 0.262 196 S C 0.651 175.302 174.600 0.085 0.000 1.081 196 S CA 0.212 58.481 58.200 0.115 0.000 0.855 196 S CB -0.237 63.010 63.200 0.078 0.000 0.857 196 S HN 0.475 nan 8.310 nan 0.000 0.449 197 T N 1.689 116.296 114.554 0.089 0.000 2.855 197 T HA 0.264 4.614 4.350 -0.000 0.000 0.314 197 T C 1.251 175.977 174.700 0.043 0.000 1.077 197 T CA 0.560 62.695 62.100 0.060 0.000 1.095 197 T CB 0.318 69.222 68.868 0.060 0.000 0.987 197 T HN 0.213 nan 8.240 nan 0.000 0.546 198 T N 1.765 116.338 114.554 0.032 0.000 2.778 198 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 198 T C 2.368 177.077 174.700 0.016 0.000 1.050 198 T CA 1.372 63.486 62.100 0.024 0.000 1.137 198 T CB -0.792 68.095 68.868 0.031 0.000 0.860 198 T HN 0.826 nan 8.240 nan 0.000 0.468 199 A N 1.896 124.728 122.820 0.021 0.000 1.877 199 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 199 A C 2.156 179.738 177.584 -0.005 0.000 1.186 199 A CA 1.561 53.607 52.037 0.014 0.000 0.620 199 A CB -0.568 18.448 19.000 0.026 0.000 0.822 199 A HN 0.583 nan 8.150 nan 0.000 0.443 200 E N -0.979 119.226 120.200 0.009 0.000 2.478 200 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 200 E C 2.048 178.574 176.600 -0.124 0.000 1.046 200 E CA 0.288 56.658 56.400 -0.050 0.000 0.870 200 E CB -0.074 29.693 29.700 0.113 0.000 0.818 200 E HN 0.547 nan 8.360 nan 0.000 0.527 201 R N 0.839 121.305 120.500 -0.057 0.000 2.115 201 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 201 R C 1.597 177.845 176.300 -0.087 0.000 1.100 201 R CA 0.897 56.957 56.100 -0.067 0.000 0.980 201 R CB 0.277 30.563 30.300 -0.024 0.000 0.875 201 R HN 0.053 nan 8.270 nan 0.000 0.445 202 E N 0.636 120.797 120.200 -0.065 0.000 2.107 202 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 202 E C 2.022 178.561 176.600 -0.100 0.000 0.982 202 E CA 0.812 57.178 56.400 -0.057 0.000 0.809 202 E CB -0.142 29.546 29.700 -0.020 0.000 0.756 202 E HN 0.413 nan 8.360 nan 0.000 0.459 203 I N 0.797 121.279 120.570 -0.146 0.000 2.091 203 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 203 I C 2.347 178.231 176.117 -0.388 0.000 1.061 203 I CA 1.158 62.308 61.300 -0.250 0.000 1.317 203 I CB -0.491 37.302 38.000 -0.344 0.000 1.031 203 I HN -0.065 nan 8.210 nan 0.000 0.401 204 V N 0.722 120.382 119.914 -0.424 0.000 2.720 204 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 204 V C 2.538 178.508 176.094 -0.207 0.000 1.082 204 V CA 1.714 63.802 62.300 -0.354 0.000 1.101 204 V CB -0.940 30.709 31.823 -0.289 0.000 0.693 204 V HN 0.407 nan 8.190 nan 0.000 0.479 205 R N 0.226 120.639 120.500 -0.146 0.000 2.090 205 R HA -0.171 4.169 4.340 -0.000 0.000 0.228 205 R C 2.079 178.333 176.300 -0.077 0.000 1.110 205 R CA 1.929 57.983 56.100 -0.077 0.000 0.973 205 R CB -0.244 30.030 30.300 -0.044 0.000 0.869 205 R HN 0.568 nan 8.270 nan 0.000 0.440 206 D N 0.016 120.346 120.400 -0.117 0.000 2.117 206 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 206 D C 1.856 178.055 176.300 -0.169 0.000 0.982 206 D CA 1.246 55.187 54.000 -0.098 0.000 0.828 206 D CB 0.076 40.844 40.800 -0.054 0.000 0.967 206 D HN 0.259 nan 8.370 nan 0.000 0.464 207 I N 0.326 120.685 120.570 -0.351 0.000 2.163 207 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 207 I C 2.508 178.513 176.117 -0.187 0.000 1.085 207 I CA 1.010 62.062 61.300 -0.413 0.000 1.347 207 I CB -0.378 37.285 38.000 -0.561 0.000 1.044 207 I HN 0.055 nan 8.210 nan 0.000 0.408 208 K N 1.330 121.657 120.400 -0.121 0.000 2.020 208 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 208 K C 1.996 178.693 176.600 0.161 0.000 1.050 208 K CA 2.000 58.283 56.287 -0.007 0.000 0.929 208 K CB -0.107 32.414 32.500 0.035 0.000 0.714 208 K HN 0.344 nan 8.250 nan 0.000 0.443 209 E N -0.070 120.214 120.200 0.140 0.000 2.153 209 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 209 E C 1.989 178.663 176.600 0.123 0.000 0.988 209 E CA 1.306 57.803 56.400 0.163 0.000 0.811 209 E CB 0.156 29.883 29.700 0.045 0.000 0.746 209 E HN 0.320 nan 8.360 nan 0.000 0.466 210 K N -0.106 120.325 120.400 0.053 0.000 2.168 210 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 210 K C 1.844 178.457 176.600 0.021 0.000 1.049 210 K CA 0.463 56.773 56.287 0.038 0.000 0.974 210 K CB 0.355 32.871 32.500 0.027 0.000 0.792 210 K HN 0.033 nan 8.250 nan 0.000 0.463 211 L N 0.455 121.663 121.223 -0.024 0.000 2.616 211 L HA 0.170 4.510 4.340 -0.000 0.000 0.229 211 L C 0.134 176.961 176.870 -0.072 0.000 1.110 211 L CA -0.403 54.392 54.840 -0.075 0.000 0.884 211 L CB 0.664 42.661 42.059 -0.102 0.000 1.115 211 L HN 0.095 nan 8.230 nan 0.000 0.481 212 C N 1.326 120.628 119.300 0.003 0.000 2.369 212 C HA 0.521 4.981 4.460 -0.000 0.000 0.358 212 C C -0.111 174.968 174.990 0.148 0.000 1.274 212 C CA -0.701 58.321 59.018 0.007 0.000 1.935 212 C CB -0.435 27.160 27.740 -0.241 0.000 2.431 212 C HN 0.331 nan 8.230 nan 0.000 0.545 213 Y N 0.373 120.667 120.300 -0.010 0.000 2.615 213 Y HA 0.788 5.338 4.550 -0.000 0.000 0.341 213 Y C -1.061 174.894 175.900 0.091 0.000 1.089 213 Y CA -2.362 55.792 58.100 0.090 0.000 1.049 213 Y CB 0.186 38.717 38.460 0.118 0.000 1.296 213 Y HN 0.254 nan 8.280 nan 0.000 0.470 214 V N 2.551 122.521 119.914 0.094 0.000 2.294 214 V HA 0.684 4.804 4.120 -0.000 0.000 0.272 214 V C 0.666 176.614 176.094 -0.242 0.000 1.027 214 V CA -0.755 61.505 62.300 -0.067 0.000 0.823 214 V CB -0.008 31.816 31.823 0.001 0.000 1.030 214 V HN 1.086 nan 8.190 nan 0.000 0.457 215 A N 3.978 126.578 122.820 -0.365 0.000 2.603 215 A HA 0.101 4.421 4.320 -0.000 0.000 0.235 215 A C 1.175 178.590 177.584 -0.281 0.000 1.035 215 A CA 0.062 51.847 52.037 -0.419 0.000 0.755 215 A CB 0.008 18.773 19.000 -0.393 0.000 0.954 215 A HN 0.894 nan 8.150 nan 0.000 0.511 216 L N 0.722 121.803 121.223 -0.237 0.000 2.201 216 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 216 L C 0.446 177.223 176.870 -0.155 0.000 1.105 216 L CA 2.099 56.832 54.840 -0.178 0.000 0.775 216 L CB -0.218 41.764 42.059 -0.128 0.000 0.913 216 L HN 0.848 nan 8.230 nan 0.000 0.440 217 D N -3.312 117.002 120.400 -0.143 0.000 2.947 217 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 217 D C 0.154 176.436 176.300 -0.030 0.000 1.230 217 D CA -0.565 53.393 54.000 -0.070 0.000 0.871 217 D CB 0.975 41.732 40.800 -0.072 0.000 1.671 217 D HN -0.115 nan 8.370 nan 0.000 0.507 218 F N 2.735 122.623 119.950 -0.102 0.000 2.123 218 F HA 0.070 4.597 4.527 -0.000 0.000 0.289 218 F C 1.765 177.536 175.800 -0.048 0.000 1.099 218 F CA 1.366 59.331 58.000 -0.058 0.000 1.234 218 F CB -0.034 39.010 39.000 0.074 0.000 1.034 218 F HN 0.403 nan 8.300 nan 0.000 0.479 219 E N 0.410 120.551 120.200 -0.099 0.000 2.058 219 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 219 E C 2.212 178.710 176.600 -0.170 0.000 0.997 219 E CA 1.686 57.978 56.400 -0.180 0.000 0.801 219 E CB -0.689 28.971 29.700 -0.066 0.000 0.746 219 E HN 0.557 nan 8.360 nan 0.000 0.450 220 Q N 0.321 120.040 119.800 -0.134 0.000 2.045 220 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 220 Q C 2.055 177.944 176.000 -0.186 0.000 0.991 220 Q CA 1.997 57.720 55.803 -0.133 0.000 0.851 220 Q CB -0.096 28.572 28.738 -0.117 0.000 0.911 220 Q HN 0.142 nan 8.270 nan 0.000 0.418 221 E N -0.261 119.756 120.200 -0.306 0.000 2.077 221 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 221 E C 1.938 178.314 176.600 -0.373 0.000 0.989 221 E CA 1.362 57.454 56.400 -0.514 0.000 0.800 221 E CB -0.083 29.038 29.700 -0.964 0.000 0.746 221 E HN 0.331 nan 8.360 nan 0.000 0.452 222 M N 0.037 119.511 119.600 -0.210 0.000 2.115 222 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 222 M C 2.251 178.573 176.300 0.036 0.000 1.071 222 M CA 1.926 57.264 55.300 0.062 0.000 1.100 222 M CB -1.296 31.232 32.600 -0.120 0.000 1.292 222 M HN 0.159 nan 8.290 nan 0.000 0.415 223 Q N -1.006 118.770 119.800 -0.041 0.000 2.226 223 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 223 Q C 1.959 177.951 176.000 -0.014 0.000 0.975 223 Q CA 1.796 57.584 55.803 -0.025 0.000 0.866 223 Q CB -0.566 28.149 28.738 -0.040 0.000 0.915 223 Q HN 0.494 nan 8.270 nan 0.000 0.440 224 T N 0.310 114.842 114.554 -0.036 0.000 2.788 224 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 224 T C 1.813 176.537 174.700 0.040 0.000 1.044 224 T CA 1.238 63.325 62.100 -0.020 0.000 1.139 224 T CB -0.264 68.563 68.868 -0.069 0.000 0.867 224 T HN 0.458 nan 8.240 nan 0.000 0.454 225 A N 1.034 123.919 122.820 0.109 0.000 1.968 225 A HA 0.300 4.620 4.320 -0.000 0.000 0.217 225 A C 2.598 180.236 177.584 0.090 0.000 1.169 225 A CA 1.557 53.690 52.037 0.160 0.000 0.638 225 A CB -0.901 18.273 19.000 0.290 0.000 0.812 225 A HN 0.486 nan 8.150 nan 0.000 0.446 226 A N 0.634 123.491 122.820 0.062 0.000 1.877 226 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 226 A C 2.232 179.831 177.584 0.024 0.000 1.186 226 A CA 1.856 53.913 52.037 0.032 0.000 0.620 226 A CB -0.686 18.323 19.000 0.014 0.000 0.822 226 A HN 0.783 nan 8.150 nan 0.000 0.443 227 Q N -1.686 118.126 119.800 0.020 0.000 2.187 227 Q HA 0.107 4.447 4.340 -0.000 0.000 0.199 227 Q C 0.709 176.723 176.000 0.022 0.000 0.957 227 Q CA 1.311 57.123 55.803 0.015 0.000 0.857 227 Q CB -0.101 28.640 28.738 0.005 0.000 0.929 227 Q HN 0.400 nan 8.270 nan 0.000 0.453 228 S N -0.773 114.947 115.700 0.035 0.000 2.547 228 S HA 0.319 4.789 4.470 -0.000 0.000 0.281 228 S C -0.058 174.577 174.600 0.058 0.000 1.118 228 S CA -0.718 57.506 58.200 0.040 0.000 0.947 228 S CB 1.961 65.181 63.200 0.034 0.000 1.053 228 S HN 0.265 nan 8.310 nan 0.000 0.482 229 S N 2.583 118.312 115.700 0.049 0.000 2.528 229 S HA -0.077 4.393 4.470 -0.000 0.000 0.244 229 S C 1.987 176.622 174.600 0.059 0.000 0.982 229 S CA 0.904 59.136 58.200 0.054 0.000 0.953 229 S CB -0.296 62.929 63.200 0.041 0.000 0.754 229 S HN 0.697 nan 8.310 nan 0.000 0.529 230 S N 1.512 117.247 115.700 0.057 0.000 2.408 230 S HA -0.185 4.285 4.470 -0.000 0.000 0.241 230 S C 1.669 176.316 174.600 0.079 0.000 1.080 230 S CA 1.397 59.633 58.200 0.060 0.000 1.109 230 S CB -0.318 62.919 63.200 0.060 0.000 0.966 230 S HN 0.451 nan 8.310 nan 0.000 0.449 231 I N 0.900 121.542 120.570 0.121 0.000 2.439 231 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 231 I C 0.916 177.099 176.117 0.110 0.000 1.139 231 I CA 0.604 62.012 61.300 0.180 0.000 1.438 231 I CB -1.234 36.948 38.000 0.303 0.000 1.085 231 I HN 0.323 nan 8.210 nan 0.000 0.427 232 E N 2.760 123.012 120.200 0.087 0.000 2.366 232 E HA 0.070 4.420 4.350 -0.000 0.000 0.266 232 E C 0.026 176.651 176.600 0.043 0.000 1.015 232 E CA 0.251 56.689 56.400 0.064 0.000 0.906 232 E CB 0.622 30.359 29.700 0.062 0.000 0.979 232 E HN 0.062 nan 8.360 nan 0.000 0.443 233 K N 2.072 122.493 120.400 0.035 0.000 2.426 233 K HA 0.286 4.606 4.320 -0.000 0.000 0.254 233 K C -0.760 175.873 176.600 0.056 0.000 0.936 233 K CA -0.564 55.740 56.287 0.028 0.000 0.801 233 K CB 2.109 34.606 32.500 -0.006 0.000 1.139 233 K HN 0.400 nan 8.250 nan 0.000 0.424 234 S N 1.801 117.539 115.700 0.063 0.000 2.585 234 S HA 0.246 4.716 4.470 -0.000 0.000 0.273 234 S C -0.566 174.119 174.600 0.141 0.000 1.339 234 S CA -0.294 57.955 58.200 0.082 0.000 1.028 234 S CB 0.359 63.588 63.200 0.049 0.000 0.906 234 S HN 0.526 nan 8.310 nan 0.000 0.528 235 Y N 0.705 120.997 120.300 -0.013 0.000 2.396 235 Y HA 0.316 4.866 4.550 -0.000 0.000 0.332 235 Y C -0.677 175.214 175.900 -0.016 0.000 1.034 235 Y CA -0.708 57.377 58.100 -0.025 0.000 1.057 235 Y CB 1.270 39.702 38.460 -0.047 0.000 1.220 235 Y HN 0.749 nan 8.280 nan 0.000 0.440 236 E N 6.871 126.716 120.200 -0.591 0.000 2.105 236 E HA 0.314 4.664 4.350 -0.000 0.000 0.285 236 E C -0.752 175.397 176.600 -0.751 0.000 1.055 236 E CA -0.297 55.819 56.400 -0.474 0.000 0.843 236 E CB 0.514 30.027 29.700 -0.312 0.000 1.067 236 E HN 0.740 nan 8.360 nan 0.000 0.398 237 L N 5.994 127.011 121.223 -0.343 0.000 2.474 237 L HA 0.108 4.448 4.340 -0.000 0.000 0.259 237 L C -1.040 175.768 176.870 -0.104 0.000 1.232 237 L CA -1.346 53.420 54.840 -0.124 0.000 0.821 237 L CB 0.120 42.227 42.059 0.081 0.000 1.108 237 L HN 0.566 nan 8.230 nan 0.000 0.495 238 P HA -0.190 nan 4.420 nan 0.000 0.223 238 P C 0.715 178.014 177.300 -0.001 0.000 1.144 238 P CA 1.280 64.372 63.100 -0.014 0.000 0.783 238 P CB 0.140 31.849 31.700 0.015 0.000 0.771 239 D N -0.780 119.631 120.400 0.018 0.000 2.178 239 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 239 D C 1.767 178.065 176.300 -0.004 0.000 0.980 239 D CA 2.156 56.168 54.000 0.019 0.000 0.842 239 D CB -0.347 40.480 40.800 0.045 0.000 0.948 239 D HN 0.189 nan 8.370 nan 0.000 0.472 240 G N -0.095 108.687 108.800 -0.030 0.000 2.317 240 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.227 240 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.227 240 G C 0.305 175.187 174.900 -0.030 0.000 1.042 240 G CA 0.198 45.273 45.100 -0.040 0.000 0.623 240 G HN 0.510 nan 8.290 nan 0.000 0.509 241 Q N 1.408 121.205 119.800 -0.004 0.000 2.478 241 Q HA 0.285 4.625 4.340 -0.000 0.000 0.323 241 Q C 0.352 176.358 176.000 0.010 0.000 1.087 241 Q CA 0.125 55.938 55.803 0.016 0.000 1.056 241 Q CB 0.282 29.045 28.738 0.043 0.000 1.018 241 Q HN 0.386 nan 8.270 nan 0.000 0.387 242 V N 7.294 127.216 119.914 0.012 0.000 2.488 242 V HA 0.184 4.304 4.120 -0.000 0.000 0.277 242 V C 0.562 176.700 176.094 0.074 0.000 1.046 242 V CA -0.034 62.279 62.300 0.021 0.000 0.986 242 V CB 0.269 32.099 31.823 0.012 0.000 0.989 242 V HN 0.668 nan 8.190 nan 0.000 0.475 243 I N 2.120 122.751 120.570 0.101 0.000 3.076 243 I HA 0.826 4.996 4.170 -0.000 0.000 0.313 243 I C -0.176 176.017 176.117 0.126 0.000 1.053 243 I CA -0.475 60.897 61.300 0.120 0.000 1.048 243 I CB 2.422 40.412 38.000 -0.015 0.000 1.264 243 I HN 0.432 nan 8.210 nan 0.000 0.498 244 T N 3.965 118.610 114.554 0.152 0.000 2.881 244 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 244 T C -0.432 174.339 174.700 0.119 0.000 1.000 244 T CA -0.330 61.842 62.100 0.120 0.000 0.978 244 T CB 1.551 70.484 68.868 0.108 0.000 0.997 244 T HN 0.316 nan 8.240 nan 0.000 0.443 245 I N 2.381 122.991 120.570 0.067 0.000 2.404 245 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 245 I C 0.878 177.018 176.117 0.038 0.000 0.992 245 I CA -0.422 60.903 61.300 0.040 0.000 1.149 245 I CB 1.073 39.059 38.000 -0.023 0.000 1.315 245 I HN 0.839 nan 8.210 nan 0.000 0.446 246 G N 4.846 113.664 108.800 0.030 0.000 2.851 246 G HA2 0.002 3.962 3.960 -0.000 0.000 0.208 246 G HA3 0.002 3.962 3.960 -0.000 0.000 0.208 246 G C 0.722 175.613 174.900 -0.016 0.000 1.894 246 G CA 0.183 45.308 45.100 0.041 0.000 0.732 246 G HN 0.569 nan 8.290 nan 0.000 0.802 247 N N 1.044 119.673 118.700 -0.118 0.000 2.459 247 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 247 N C 1.436 176.486 175.510 -0.767 0.000 1.046 247 N CA 1.525 54.265 53.050 -0.517 0.000 0.904 247 N CB -0.197 38.114 38.487 -0.292 0.000 0.964 247 N HN 0.354 nan 8.380 nan 0.000 0.444 248 E N 1.110 121.110 120.200 -0.333 0.000 2.136 248 E HA -0.191 4.159 4.350 -0.000 0.000 0.202 248 E C 1.834 178.313 176.600 -0.202 0.000 1.019 248 E CA 1.396 57.662 56.400 -0.225 0.000 0.819 248 E CB -0.305 29.327 29.700 -0.114 0.000 0.739 248 E HN 0.484 nan 8.360 nan 0.000 0.458 249 R N -0.470 119.952 120.500 -0.131 0.000 2.159 249 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 249 R C 1.831 178.312 176.300 0.302 0.000 1.131 249 R CA 1.569 57.724 56.100 0.090 0.000 0.982 249 R CB -0.334 30.085 30.300 0.198 0.000 0.868 249 R HN 0.412 nan 8.270 nan 0.000 0.453 250 F N -2.167 117.937 119.950 0.257 0.000 2.720 250 F HA 0.370 4.897 4.527 0.000 0.000 0.301 250 F C 1.722 177.620 175.800 0.162 0.000 1.103 250 F CA -0.647 57.404 58.000 0.086 0.000 1.291 250 F CB -0.036 38.844 39.000 -0.199 0.000 1.086 250 F HN -0.303 nan 8.300 nan 0.000 0.592 251 R N 1.272 121.802 120.500 0.048 0.000 2.062 251 R HA 0.111 4.451 4.340 -0.000 0.000 0.226 251 R C 2.538 179.000 176.300 0.270 0.000 1.125 251 R CA 1.089 57.356 56.100 0.277 0.000 0.966 251 R CB -0.684 29.748 30.300 0.220 0.000 0.861 251 R HN 0.382 nan 8.270 nan 0.000 0.433 252 A N 2.085 125.024 122.820 0.198 0.000 1.884 252 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 252 A C -0.393 177.174 177.584 -0.029 0.000 1.197 252 A CA 1.526 53.678 52.037 0.191 0.000 0.637 252 A CB -1.544 17.468 19.000 0.019 0.000 0.827 252 A HN 0.196 nan 8.150 nan 0.000 0.450 253 P HA -0.080 nan 4.420 nan 0.000 0.221 253 P C 1.159 178.435 177.300 -0.040 0.000 1.150 253 P CA 1.364 64.279 63.100 -0.309 0.000 0.800 253 P CB 0.026 31.474 31.700 -0.421 0.000 0.787 254 E N 0.238 120.418 120.200 -0.034 0.000 2.463 254 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 254 E C 1.794 178.318 176.600 -0.126 0.000 1.045 254 E CA 0.797 57.148 56.400 -0.082 0.000 0.872 254 E CB -1.092 28.444 29.700 -0.274 0.000 0.797 254 E HN 0.051 nan 8.360 nan 0.000 0.538 255 A N 0.439 123.155 122.820 -0.174 0.000 1.903 255 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 255 A C 2.139 179.653 177.584 -0.116 0.000 1.191 255 A CA 1.738 53.650 52.037 -0.208 0.000 0.638 255 A CB -0.828 18.041 19.000 -0.218 0.000 0.823 255 A HN 0.401 nan 8.150 nan 0.000 0.451 256 L N -2.590 118.594 121.223 -0.064 0.000 2.191 256 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 256 L C 2.131 178.808 176.870 -0.321 0.000 1.103 256 L CA 1.223 55.963 54.840 -0.166 0.000 0.769 256 L CB -0.359 41.597 42.059 -0.172 0.000 0.908 256 L HN 0.459 nan 8.230 nan 0.000 0.438 257 F N -2.563 117.252 119.950 -0.225 0.000 2.653 257 F HA 0.095 4.622 4.527 -0.000 0.000 0.288 257 F C 1.205 176.784 175.800 -0.368 0.000 1.121 257 F CA 0.045 57.843 58.000 -0.337 0.000 1.384 257 F CB 0.088 38.778 39.000 -0.516 0.000 1.115 257 F HN -0.010 nan 8.300 nan 0.000 0.599 258 H N -0.513 118.550 119.070 -0.012 0.000 2.500 258 H HA 0.205 4.761 4.556 -0.000 0.000 0.243 258 H C -1.945 173.302 175.328 -0.135 0.000 1.318 258 H CA -1.646 54.340 56.048 -0.103 0.000 1.077 258 H CB 0.173 29.803 29.762 -0.221 0.000 1.748 258 H HN -0.047 nan 8.280 nan 0.000 0.556 259 P HA -0.239 nan 4.420 nan 0.000 0.217 259 P C 1.724 178.963 177.300 -0.102 0.000 1.148 259 P CA 1.597 64.643 63.100 -0.091 0.000 0.834 259 P CB 0.180 31.835 31.700 -0.073 0.000 0.783 260 S N -0.742 114.924 115.700 -0.058 0.000 2.462 260 S HA -0.184 4.286 4.470 -0.000 0.000 0.243 260 S C 1.896 176.462 174.600 -0.058 0.000 1.003 260 S CA 1.472 59.645 58.200 -0.046 0.000 0.970 260 S CB -2.019 61.167 63.200 -0.023 0.000 0.762 260 S HN 0.208 nan 8.310 nan 0.000 0.510 261 V N -0.686 119.164 119.914 -0.107 0.000 2.469 261 V HA -0.059 4.061 4.120 -0.000 0.000 0.251 261 V C 1.982 177.995 176.094 -0.134 0.000 1.064 261 V CA 1.384 63.607 62.300 -0.128 0.000 1.066 261 V CB -1.097 30.580 31.823 -0.243 0.000 0.667 261 V HN 0.424 nan 8.190 nan 0.000 0.461 262 L N 1.477 122.577 121.223 -0.204 0.000 2.599 262 L HA 0.494 4.834 4.340 -0.000 0.000 0.230 262 L C 2.056 178.928 176.870 0.003 0.000 1.141 262 L CA 1.340 56.143 54.840 -0.062 0.000 0.877 262 L CB -0.582 41.426 42.059 -0.086 0.000 1.009 262 L HN 0.644 nan 8.230 nan 0.000 0.447 263 G N -0.366 108.427 108.800 -0.012 0.000 2.175 263 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 263 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 263 G C 0.275 175.165 174.900 -0.017 0.000 0.982 263 G CA 0.126 45.224 45.100 -0.002 0.000 0.641 263 G HN 0.179 nan 8.290 nan 0.000 0.527 264 L N 2.306 123.508 121.223 -0.036 0.000 2.536 264 L HA 0.478 4.818 4.340 -0.000 0.000 0.242 264 L C 0.972 177.819 176.870 -0.038 0.000 1.280 264 L CA -0.525 54.292 54.840 -0.038 0.000 1.221 264 L CB -0.574 41.456 42.059 -0.050 0.000 1.449 264 L HN 0.304 nan 8.230 nan 0.000 0.405 265 E N 0.684 120.868 120.200 -0.026 0.000 2.847 265 E HA -0.046 4.304 4.350 -0.000 0.000 0.290 265 E C 0.438 177.026 176.600 -0.020 0.000 1.103 265 E CA 0.020 56.409 56.400 -0.019 0.000 1.173 265 E CB -0.252 29.441 29.700 -0.012 0.000 1.045 265 E HN 0.533 nan 8.360 nan 0.000 0.461 266 S N 0.441 116.125 115.700 -0.025 0.000 2.745 266 S HA 0.681 5.151 4.470 -0.000 0.000 0.292 266 S C -0.166 174.428 174.600 -0.011 0.000 1.127 266 S CA -0.449 57.736 58.200 -0.026 0.000 1.007 266 S CB 1.038 64.211 63.200 -0.045 0.000 1.165 266 S HN 0.421 nan 8.310 nan 0.000 0.544 267 A N 0.431 123.245 122.820 -0.008 0.000 2.302 267 A HA 0.694 5.014 4.320 -0.000 0.000 0.285 267 A C 0.650 178.226 177.584 -0.013 0.000 1.105 267 A CA -0.111 51.932 52.037 0.009 0.000 0.816 267 A CB -0.153 18.858 19.000 0.019 0.000 1.067 267 A HN 0.970 nan 8.150 nan 0.000 0.489 268 G N -0.499 108.301 108.800 -0.001 0.000 2.616 268 G HA2 0.401 4.361 3.960 -0.000 0.000 0.268 268 G HA3 0.401 4.361 3.960 -0.000 0.000 0.268 268 G C 1.031 175.857 174.900 -0.123 0.000 1.213 268 G CA -0.029 45.030 45.100 -0.067 0.000 0.926 268 G HN 1.160 nan 8.290 nan 0.000 0.523 269 I N -1.512 118.887 120.570 -0.285 0.000 2.335 269 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 269 I C 1.977 177.986 176.117 -0.180 0.000 1.129 269 I CA 1.918 63.039 61.300 -0.298 0.000 1.402 269 I CB -0.534 37.182 38.000 -0.473 0.000 1.069 269 I HN 0.438 nan 8.210 nan 0.000 0.424 270 D N 1.302 121.626 120.400 -0.126 0.000 2.092 270 D HA -0.318 4.322 4.640 -0.000 0.000 0.193 270 D C 2.112 178.467 176.300 0.091 0.000 0.994 270 D CA 1.812 55.854 54.000 0.070 0.000 0.828 270 D CB -0.717 40.211 40.800 0.214 0.000 0.963 270 D HN 0.453 nan 8.370 nan 0.000 0.450 271 Q N 0.205 120.050 119.800 0.076 0.000 2.124 271 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 271 Q C 2.108 178.181 176.000 0.122 0.000 0.977 271 Q CA 2.541 58.415 55.803 0.119 0.000 0.850 271 Q CB -0.733 28.057 28.738 0.086 0.000 0.901 271 Q HN 0.566 nan 8.270 nan 0.000 0.429 272 T N -3.727 110.851 114.554 0.041 0.000 2.985 272 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 272 T C 1.859 176.561 174.700 0.004 0.000 1.076 272 T CA 1.246 63.350 62.100 0.007 0.000 1.135 272 T CB -0.601 68.246 68.868 -0.035 0.000 0.890 272 T HN 0.132 nan 8.240 nan 0.000 0.480 273 T N 1.252 115.820 114.554 0.024 0.000 2.652 273 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 273 T C 1.473 176.208 174.700 0.060 0.000 1.039 273 T CA 1.695 63.814 62.100 0.033 0.000 1.153 273 T CB -0.667 68.240 68.868 0.063 0.000 0.863 273 T HN 0.520 nan 8.240 nan 0.000 0.428 274 Y N 2.234 122.561 120.300 0.045 0.000 2.128 274 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 274 Y C 2.058 177.973 175.900 0.026 0.000 1.154 274 Y CA 1.491 59.642 58.100 0.085 0.000 1.149 274 Y CB -0.742 37.778 38.460 0.100 0.000 0.976 274 Y HN 0.281 nan 8.280 nan 0.000 0.505 275 N N -1.016 117.628 118.700 -0.093 0.000 2.459 275 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 275 N C 1.880 177.289 175.510 -0.168 0.000 1.046 275 N CA 0.688 53.640 53.050 -0.163 0.000 0.904 275 N CB -0.124 38.351 38.487 -0.020 0.000 0.964 275 N HN 0.275 nan 8.380 nan 0.000 0.444 276 S N 0.845 116.455 115.700 -0.150 0.000 2.371 276 S HA 0.100 4.570 4.470 -0.000 0.000 0.221 276 S C 1.846 176.308 174.600 -0.231 0.000 1.036 276 S CA 0.351 58.452 58.200 -0.165 0.000 0.965 276 S CB 0.048 63.170 63.200 -0.131 0.000 0.845 276 S HN 0.173 nan 8.310 nan 0.000 0.475 277 I N 1.629 122.034 120.570 -0.275 0.000 2.252 277 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 277 I C 2.412 178.324 176.117 -0.343 0.000 1.102 277 I CA 0.945 62.028 61.300 -0.361 0.000 1.385 277 I CB -0.304 37.386 38.000 -0.516 0.000 1.064 277 I HN 0.331 nan 8.210 nan 0.000 0.414 278 M N 0.476 119.844 119.600 -0.386 0.000 2.149 278 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 278 M C 2.078 178.271 176.300 -0.179 0.000 1.064 278 M CA 1.665 56.785 55.300 -0.300 0.000 1.102 278 M CB -1.109 31.252 32.600 -0.399 0.000 1.369 278 M HN 0.174 nan 8.290 nan 0.000 0.408 279 K N -0.524 119.775 120.400 -0.169 0.000 2.442 279 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 279 K C 0.658 177.217 176.600 -0.068 0.000 1.042 279 K CA 0.105 56.341 56.287 -0.084 0.000 0.958 279 K CB -0.081 32.373 32.500 -0.077 0.000 0.766 279 K HN 0.342 nan 8.250 nan 0.000 0.474 280 C N 1.294 120.498 119.300 -0.161 0.000 2.480 280 C HA 0.153 4.613 4.460 -0.000 0.000 0.358 280 C C 0.882 175.834 174.990 -0.063 0.000 1.309 280 C CA -1.220 57.725 59.018 -0.121 0.000 2.465 280 C CB 0.610 28.223 27.740 -0.213 0.000 2.379 280 C HN 0.398 nan 8.230 nan 0.000 0.642 281 D N 0.070 120.442 120.400 -0.048 0.000 2.344 281 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 281 D C 0.886 177.114 176.300 -0.120 0.000 1.134 281 D CA -0.107 53.855 54.000 -0.065 0.000 0.930 281 D CB 1.295 42.064 40.800 -0.053 0.000 1.175 281 D HN 0.278 nan 8.370 nan 0.000 0.437 282 V N 2.246 122.107 119.914 -0.088 0.000 2.488 282 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 282 V C 1.601 177.642 176.094 -0.088 0.000 1.046 282 V CA 1.922 64.179 62.300 -0.072 0.000 1.053 282 V CB -0.653 31.154 31.823 -0.026 0.000 0.679 282 V HN 0.574 nan 8.190 nan 0.000 0.458 283 D N 0.610 120.942 120.400 -0.114 0.000 2.178 283 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 283 D C 1.931 178.098 176.300 -0.222 0.000 0.974 283 D CA 0.889 54.816 54.000 -0.122 0.000 0.841 283 D CB -0.506 40.231 40.800 -0.105 0.000 0.953 283 D HN 0.319 nan 8.370 nan 0.000 0.478 284 V N 0.827 120.515 119.914 -0.376 0.000 2.343 284 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 284 V C 2.392 178.332 176.094 -0.257 0.000 1.051 284 V CA 1.658 63.660 62.300 -0.496 0.000 1.036 284 V CB -0.534 30.972 31.823 -0.528 0.000 0.654 284 V HN 0.150 nan 8.190 nan 0.000 0.451 285 R N 0.221 120.575 120.500 -0.244 0.000 2.091 285 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 285 R C 2.445 178.595 176.300 -0.249 0.000 1.136 285 R CA 1.810 57.721 56.100 -0.316 0.000 0.959 285 R CB -0.447 29.695 30.300 -0.264 0.000 0.856 285 R HN 0.484 nan 8.270 nan 0.000 0.437 286 K N 1.334 121.706 120.400 -0.047 0.000 2.020 286 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 286 K C 1.715 178.363 176.600 0.079 0.000 1.050 286 K CA 1.874 58.214 56.287 0.090 0.000 0.929 286 K CB 0.035 32.571 32.500 0.060 0.000 0.714 286 K HN 0.231 nan 8.250 nan 0.000 0.443 287 E N 0.288 120.502 120.200 0.024 0.000 2.285 287 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 287 E C 2.069 178.684 176.600 0.025 0.000 0.997 287 E CA 0.392 56.822 56.400 0.051 0.000 0.845 287 E CB 0.096 29.849 29.700 0.088 0.000 0.782 287 E HN 0.319 nan 8.360 nan 0.000 0.491 288 L N 0.031 121.220 121.223 -0.058 0.000 1.994 288 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 288 L C 2.265 179.102 176.870 -0.055 0.000 1.071 288 L CA 1.205 55.980 54.840 -0.109 0.000 0.745 288 L CB -0.697 41.216 42.059 -0.242 0.000 0.892 288 L HN 0.156 nan 8.230 nan 0.000 0.431 289 Y N 0.631 120.937 120.300 0.011 0.000 2.228 289 Y HA -0.219 4.331 4.550 -0.000 0.000 0.285 289 Y C 2.475 178.389 175.900 0.023 0.000 1.178 289 Y CA 1.270 59.384 58.100 0.023 0.000 1.202 289 Y CB -1.247 37.231 38.460 0.030 0.000 0.974 289 Y HN 0.152 nan 8.280 nan 0.000 0.527 290 G N -1.374 107.534 108.800 0.179 0.000 2.985 290 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.209 290 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.209 290 G C 0.591 175.535 174.900 0.074 0.000 1.165 290 G CA 0.056 45.222 45.100 0.110 0.000 0.776 290 G HN 0.266 nan 8.290 nan 0.000 0.541 291 N N 0.553 119.290 118.700 0.061 0.000 2.651 291 N HA 0.195 4.935 4.740 -0.000 0.000 0.277 291 N C -0.822 174.698 175.510 0.018 0.000 1.787 291 N CA -0.190 52.880 53.050 0.034 0.000 0.818 291 N CB 1.027 39.529 38.487 0.026 0.000 1.316 291 N HN 0.131 nan 8.380 nan 0.000 0.503 292 I N 1.344 121.935 120.570 0.035 0.000 2.294 292 I HA 0.198 4.368 4.170 -0.000 0.000 0.295 292 I C 0.089 176.215 176.117 0.015 0.000 1.098 292 I CA -0.454 60.862 61.300 0.027 0.000 1.277 292 I CB 0.640 38.675 38.000 0.059 0.000 1.434 292 I HN -0.242 nan 8.210 nan 0.000 0.498 293 V N 7.203 127.113 119.914 -0.006 0.000 2.398 293 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 293 V C 0.423 176.506 176.094 -0.017 0.000 1.026 293 V CA -0.618 61.676 62.300 -0.011 0.000 0.868 293 V CB 1.581 33.389 31.823 -0.025 0.000 0.982 293 V HN 0.585 nan 8.190 nan 0.000 0.443 294 M N 4.250 123.843 119.600 -0.011 0.000 2.277 294 M HA 0.566 5.046 4.480 -0.000 0.000 0.350 294 M C 0.039 176.323 176.300 -0.026 0.000 1.180 294 M CA 0.050 55.338 55.300 -0.019 0.000 1.103 294 M CB 1.460 34.054 32.600 -0.010 0.000 1.577 294 M HN 0.814 nan 8.290 nan 0.000 0.459 295 S N 0.564 116.243 115.700 -0.035 0.000 2.536 295 S HA 0.956 5.426 4.470 -0.000 0.000 0.271 295 S C -0.297 174.274 174.600 -0.048 0.000 1.134 295 S CA -0.110 58.070 58.200 -0.034 0.000 0.897 295 S CB 2.178 65.365 63.200 -0.022 0.000 1.094 295 S HN 1.372 nan 8.310 nan 0.000 0.473 296 G N 0.565 109.331 108.800 -0.057 0.000 2.462 296 G HA2 0.370 4.330 3.960 -0.000 0.000 0.685 296 G HA3 0.370 4.330 3.960 -0.000 0.000 0.685 296 G C 0.456 175.271 174.900 -0.142 0.000 1.295 296 G CA -0.086 44.966 45.100 -0.080 0.000 0.941 296 G HN 1.605 nan 8.290 nan 0.000 0.554 297 G N -1.456 107.242 108.800 -0.169 0.000 2.396 297 G HA2 0.203 4.163 3.960 -0.000 0.000 0.214 297 G HA3 0.203 4.163 3.960 -0.000 0.000 0.214 297 G C 1.704 176.389 174.900 -0.359 0.000 1.166 297 G CA 2.207 47.163 45.100 -0.241 0.000 0.793 297 G HN 1.317 nan 8.290 nan 0.000 0.533 298 T N 1.387 115.763 114.554 -0.296 0.000 3.072 298 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 298 T C 2.490 176.978 174.700 -0.353 0.000 1.127 298 T CA 1.551 63.429 62.100 -0.371 0.000 1.107 298 T CB -0.305 68.515 68.868 -0.079 0.000 0.910 298 T HN 0.513 nan 8.240 nan 0.000 0.513 299 T N -0.171 114.240 114.554 -0.239 0.000 3.160 299 T HA 0.143 4.493 4.350 -0.000 0.000 0.257 299 T C 1.665 176.247 174.700 -0.196 0.000 1.147 299 T CA 0.148 62.154 62.100 -0.157 0.000 1.064 299 T CB -0.352 68.463 68.868 -0.088 0.000 0.949 299 T HN 0.135 nan 8.240 nan 0.000 0.526 300 M N 0.536 119.906 119.600 -0.384 0.000 2.595 300 M HA 0.299 4.779 4.480 -0.000 0.000 0.248 300 M C -0.308 175.889 176.300 -0.173 0.000 1.119 300 M CA -0.032 55.097 55.300 -0.284 0.000 1.079 300 M CB -0.845 31.574 32.600 -0.301 0.000 1.472 300 M HN 0.240 nan 8.290 nan 0.000 0.501 301 F N 1.755 121.740 119.950 0.058 0.000 2.572 301 F HA 0.181 4.708 4.527 -0.000 0.000 0.370 301 F C -1.645 174.223 175.800 0.113 0.000 1.103 301 F CA -2.424 55.632 58.000 0.092 0.000 1.286 301 F CB -0.855 38.219 39.000 0.123 0.000 1.105 301 F HN -0.071 nan 8.300 nan 0.000 0.583 302 P HA 0.135 nan 4.420 nan 0.000 0.262 302 P C 0.717 178.161 177.300 0.241 0.000 1.182 302 P CA 1.377 64.624 63.100 0.246 0.000 0.761 302 P CB 0.467 32.313 31.700 0.243 0.000 0.795 303 G N 3.105 111.999 108.800 0.157 0.000 2.217 303 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.246 303 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.246 303 G C 0.938 175.891 174.900 0.089 0.000 0.990 303 G CA 0.210 45.367 45.100 0.095 0.000 0.627 303 G HN 0.557 nan 8.290 nan 0.000 0.522 304 I N 0.945 121.607 120.570 0.155 0.000 2.315 304 I HA 0.103 4.273 4.170 -0.000 0.000 0.248 304 I C 2.822 179.043 176.117 0.173 0.000 1.117 304 I CA 2.179 63.606 61.300 0.211 0.000 1.404 304 I CB -0.140 38.021 38.000 0.269 0.000 1.071 304 I HN 0.363 nan 8.210 nan 0.000 0.419 305 A N 0.051 122.938 122.820 0.112 0.000 1.930 305 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 305 A C 1.988 179.613 177.584 0.069 0.000 1.176 305 A CA 1.328 53.416 52.037 0.086 0.000 0.632 305 A CB -0.397 18.640 19.000 0.061 0.000 0.819 305 A HN 0.424 nan 8.150 nan 0.000 0.445 306 E N -0.284 119.947 120.200 0.052 0.000 2.072 306 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 306 E C 2.108 178.713 176.600 0.007 0.000 0.985 306 E CA 1.351 57.767 56.400 0.026 0.000 0.801 306 E CB -0.255 29.455 29.700 0.016 0.000 0.750 306 E HN 0.528 nan 8.360 nan 0.000 0.452 307 R N 0.296 120.791 120.500 -0.008 0.000 2.073 307 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 307 R C 1.994 178.296 176.300 0.003 0.000 1.134 307 R CA 1.478 57.527 56.100 -0.085 0.000 0.952 307 R CB -0.333 29.822 30.300 -0.242 0.000 0.850 307 R HN 0.110 nan 8.270 nan 0.000 0.433 308 M N 0.281 119.967 119.600 0.143 0.000 2.149 308 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 308 M C 2.145 178.506 176.300 0.101 0.000 1.064 308 M CA 1.682 57.098 55.300 0.192 0.000 1.102 308 M CB -0.895 31.819 32.600 0.189 0.000 1.369 308 M HN 0.226 nan 8.290 nan 0.000 0.408 309 Q N 0.727 120.566 119.800 0.065 0.000 2.084 309 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 309 Q C 1.993 178.001 176.000 0.014 0.000 0.978 309 Q CA 1.862 57.688 55.803 0.038 0.000 0.844 309 Q CB -0.260 28.495 28.738 0.029 0.000 0.898 309 Q HN 0.428 nan 8.270 nan 0.000 0.426 310 K N -0.213 120.186 120.400 -0.001 0.000 1.991 310 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 310 K C 1.732 178.320 176.600 -0.020 0.000 1.049 310 K CA 1.668 57.941 56.287 -0.023 0.000 0.932 310 K CB -0.115 32.355 32.500 -0.049 0.000 0.717 310 K HN 0.179 nan 8.250 nan 0.000 0.441 311 E N 0.904 121.101 120.200 -0.005 0.000 2.031 311 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 311 E C 2.103 178.707 176.600 0.005 0.000 0.994 311 E CA 0.903 57.306 56.400 0.005 0.000 0.800 311 E CB -0.245 29.487 29.700 0.053 0.000 0.752 311 E HN 0.397 nan 8.360 nan 0.000 0.447 312 I N 1.498 122.090 120.570 0.038 0.000 2.614 312 I HA -0.138 4.032 4.170 -0.000 0.000 0.258 312 I C 2.025 178.116 176.117 -0.044 0.000 1.189 312 I CA 0.996 62.316 61.300 0.034 0.000 1.462 312 I CB -1.529 36.534 38.000 0.106 0.000 1.092 312 I HN 0.022 nan 8.210 nan 0.000 0.442 313 T N 1.238 115.765 114.554 -0.045 0.000 2.867 313 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 313 T C 2.024 176.669 174.700 -0.092 0.000 1.057 313 T CA 1.424 63.480 62.100 -0.074 0.000 1.136 313 T CB 0.007 68.846 68.868 -0.047 0.000 0.874 313 T HN 0.473 nan 8.240 nan 0.000 0.466 314 A N 0.737 123.508 122.820 -0.081 0.000 1.903 314 A HA 0.236 4.556 4.320 -0.000 0.000 0.213 314 A C 2.202 179.703 177.584 -0.138 0.000 1.185 314 A CA 0.662 52.644 52.037 -0.092 0.000 0.628 314 A CB -0.504 18.452 19.000 -0.073 0.000 0.830 314 A HN 0.432 nan 8.150 nan 0.000 0.446 315 L N -0.475 120.652 121.223 -0.161 0.000 2.109 315 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 315 L C 1.712 178.416 176.870 -0.276 0.000 1.086 315 L CA 0.396 55.057 54.840 -0.298 0.000 0.760 315 L CB -0.517 41.380 42.059 -0.269 0.000 0.910 315 L HN 0.390 nan 8.230 nan 0.000 0.437 316 A N -0.284 122.421 122.820 -0.193 0.000 2.287 316 A HA 0.382 4.702 4.320 -0.000 0.000 0.273 316 A C -2.159 175.256 177.584 -0.281 0.000 1.091 316 A CA -1.270 50.535 52.037 -0.387 0.000 0.817 316 A CB -0.460 17.972 19.000 -0.947 0.000 1.069 316 A HN -0.050 nan 8.150 nan 0.000 0.492 317 P HA -0.084 nan 4.420 nan 0.000 0.257 317 P C 0.946 178.162 177.300 -0.141 0.000 1.153 317 P CA 1.111 64.129 63.100 -0.137 0.000 0.762 317 P CB 0.437 32.077 31.700 -0.100 0.000 0.743 318 S N 2.048 117.694 115.700 -0.090 0.000 2.380 318 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 318 S C 1.501 176.066 174.600 -0.059 0.000 1.043 318 S CA 1.784 59.941 58.200 -0.071 0.000 1.038 318 S CB -1.027 62.144 63.200 -0.049 0.000 0.872 318 S HN 0.581 nan 8.310 nan 0.000 0.456 319 S N -0.066 115.606 115.700 -0.047 0.000 2.710 319 S HA 0.431 4.901 4.470 -0.000 0.000 0.224 319 S C 0.087 174.668 174.600 -0.032 0.000 0.948 319 S CA -0.539 57.643 58.200 -0.031 0.000 0.949 319 S CB -0.455 62.736 63.200 -0.016 0.000 0.778 319 S HN 0.364 nan 8.310 nan 0.000 0.498 320 M N 2.500 122.062 119.600 -0.063 0.000 2.367 320 M HA 0.388 4.868 4.480 -0.000 0.000 0.339 320 M C -0.191 176.087 176.300 -0.037 0.000 1.177 320 M CA -0.800 54.467 55.300 -0.056 0.000 1.068 320 M CB 1.230 33.744 32.600 -0.143 0.000 1.602 320 M HN 0.084 nan 8.290 nan 0.000 0.457 321 K N 3.900 124.307 120.400 0.011 0.000 2.167 321 K HA 0.299 4.619 4.320 -0.000 0.000 0.275 321 K C -1.461 175.170 176.600 0.052 0.000 1.103 321 K CA -0.260 56.043 56.287 0.027 0.000 0.963 321 K CB -0.259 32.266 32.500 0.041 0.000 1.243 321 K HN 0.616 nan 8.250 nan 0.000 0.407 322 V N 4.085 124.008 119.914 0.014 0.000 2.521 322 V HA 0.101 4.221 4.120 -0.000 0.000 0.286 322 V C -0.020 176.104 176.094 0.051 0.000 1.034 322 V CA 0.015 62.339 62.300 0.039 0.000 1.045 322 V CB 0.824 32.641 31.823 -0.011 0.000 0.974 322 V HN 0.601 nan 8.190 nan 0.000 0.480 323 K N 5.484 125.929 120.400 0.074 0.000 2.656 323 K HA 0.429 4.749 4.320 -0.000 0.000 0.253 323 K C -1.190 175.446 176.600 0.061 0.000 1.002 323 K CA -0.404 55.917 56.287 0.058 0.000 0.880 323 K CB 0.731 33.262 32.500 0.051 0.000 1.232 323 K HN 0.401 nan 8.250 nan 0.000 0.456 324 I N 5.167 125.770 120.570 0.054 0.000 2.529 324 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 324 I C 0.034 176.173 176.117 0.037 0.000 1.082 324 I CA -0.604 60.725 61.300 0.048 0.000 1.406 324 I CB 0.441 38.472 38.000 0.052 0.000 1.405 324 I HN 0.525 nan 8.210 nan 0.000 0.548 325 I N 5.253 125.840 120.570 0.029 0.000 2.437 325 I HA 0.372 4.542 4.170 -0.000 0.000 0.279 325 I C 0.304 176.432 176.117 0.018 0.000 1.028 325 I CA -0.250 61.063 61.300 0.023 0.000 1.142 325 I CB 1.445 39.456 38.000 0.019 0.000 1.266 325 I HN 0.605 nan 8.210 nan 0.000 0.461 326 A N 7.558 130.390 122.820 0.021 0.000 2.279 326 A HA 0.736 5.056 4.320 -0.000 0.000 0.306 326 A C -2.376 175.216 177.584 0.013 0.000 1.300 326 A CA -1.357 50.689 52.037 0.016 0.000 0.925 326 A CB -0.382 18.631 19.000 0.022 0.000 1.152 326 A HN 0.405 nan 8.150 nan 0.000 0.544 327 P HA 0.062 nan 4.420 nan 0.000 0.264 327 P C -1.670 175.637 177.300 0.010 0.000 1.193 327 P CA -0.825 62.284 63.100 0.015 0.000 0.763 327 P CB 0.654 32.363 31.700 0.016 0.000 0.810 328 P HA -0.170 nan 4.420 nan 0.000 0.216 328 P C 0.853 178.162 177.300 0.014 0.000 1.153 328 P CA 1.542 64.652 63.100 0.015 0.000 0.848 328 P CB 0.032 31.747 31.700 0.025 0.000 0.787 329 E N 1.705 121.930 120.200 0.042 0.000 2.382 329 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 329 E C 1.463 178.089 176.600 0.043 0.000 1.125 329 E CA 0.005 56.450 56.400 0.073 0.000 0.929 329 E CB -0.998 28.786 29.700 0.140 0.000 1.053 329 E HN 0.397 nan 8.360 nan 0.000 0.475 330 R N 1.168 121.660 120.500 -0.014 0.000 2.285 330 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 330 R C 1.209 177.468 176.300 -0.068 0.000 1.068 330 R CA 0.629 56.714 56.100 -0.025 0.000 1.004 330 R CB -0.440 29.837 30.300 -0.038 0.000 0.873 330 R HN 0.039 nan 8.270 nan 0.000 0.467 331 K N -0.167 120.125 120.400 -0.180 0.000 2.515 331 K HA -0.084 4.236 4.320 -0.000 0.000 0.196 331 K C 0.134 176.624 176.600 -0.184 0.000 1.038 331 K CA 0.890 56.998 56.287 -0.297 0.000 0.967 331 K CB 0.104 32.260 32.500 -0.574 0.000 0.780 331 K HN 0.306 nan 8.250 nan 0.000 0.483 332 Y N -1.437 118.878 120.300 0.024 0.000 2.666 332 Y HA 0.169 4.719 4.550 -0.000 0.000 0.260 332 Y C 1.699 177.679 175.900 0.132 0.000 1.089 332 Y CA -0.751 57.395 58.100 0.076 0.000 1.246 332 Y CB 0.356 38.854 38.460 0.064 0.000 1.353 332 Y HN -0.116 nan 8.280 nan 0.000 0.558 333 S N 0.024 115.857 115.700 0.221 0.000 2.400 333 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 333 S C 2.107 176.785 174.600 0.130 0.000 1.025 333 S CA 1.624 59.916 58.200 0.154 0.000 0.993 333 S CB -0.426 62.822 63.200 0.080 0.000 0.808 333 S HN 0.251 nan 8.310 nan 0.000 0.478 334 V N -0.093 119.900 119.914 0.132 0.000 2.407 334 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 334 V C 1.855 178.034 176.094 0.141 0.000 1.055 334 V CA 1.674 64.038 62.300 0.107 0.000 1.049 334 V CB -0.725 31.159 31.823 0.101 0.000 0.662 334 V HN 0.691 nan 8.190 nan 0.000 0.455 335 W N 0.641 121.976 121.300 0.057 0.000 2.407 335 W HA -0.052 4.608 4.660 0.000 0.000 0.305 335 W C 2.180 178.713 176.519 0.022 0.000 1.196 335 W CA 1.293 58.659 57.345 0.035 0.000 1.311 335 W CB -0.134 29.333 29.460 0.012 0.000 1.135 335 W HN 0.167 nan 8.180 nan 0.000 0.514 336 I N 0.952 121.675 120.570 0.255 0.000 2.530 336 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 336 I C 2.506 178.581 176.117 -0.069 0.000 1.179 336 I CA 1.348 62.693 61.300 0.074 0.000 1.440 336 I CB -1.152 36.960 38.000 0.187 0.000 1.087 336 I HN 0.202 nan 8.210 nan 0.000 0.440 337 G N 0.686 109.463 108.800 -0.038 0.000 2.402 337 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 337 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 337 G C 1.692 176.488 174.900 -0.173 0.000 1.162 337 G CA 0.754 45.831 45.100 -0.039 0.000 0.777 337 G HN 0.467 nan 8.290 nan 0.000 0.539 338 G N 0.437 109.077 108.800 -0.267 0.000 2.434 338 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.214 338 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.214 338 G C 2.070 176.682 174.900 -0.480 0.000 1.202 338 G CA 1.550 46.432 45.100 -0.364 0.000 0.788 338 G HN 0.449 nan 8.290 nan 0.000 0.539 339 S N 0.236 115.492 115.700 -0.739 0.000 2.365 339 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 339 S C 2.432 176.823 174.600 -0.347 0.000 1.039 339 S CA 1.435 59.246 58.200 -0.649 0.000 1.033 339 S CB -0.331 62.224 63.200 -1.075 0.000 0.887 339 S HN 0.363 nan 8.310 nan 0.000 0.447 340 I N 0.611 121.001 120.570 -0.299 0.000 2.142 340 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 340 I C 2.359 178.287 176.117 -0.316 0.000 1.078 340 I CA 1.031 62.196 61.300 -0.225 0.000 1.343 340 I CB -0.422 37.480 38.000 -0.164 0.000 1.046 340 I HN 0.308 nan 8.210 nan 0.000 0.405 341 L N 1.101 122.045 121.223 -0.465 0.000 2.012 341 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 341 L C 2.601 178.970 176.870 -0.835 0.000 1.073 341 L CA 2.227 56.577 54.840 -0.816 0.000 0.748 341 L CB -0.712 40.750 42.059 -0.995 0.000 0.891 341 L HN 0.227 nan 8.230 nan 0.000 0.431 342 A N -1.706 120.813 122.820 -0.501 0.000 1.877 342 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 342 A C 2.299 179.945 177.584 0.103 0.000 1.186 342 A CA 1.987 53.966 52.037 -0.096 0.000 0.620 342 A CB -0.930 18.160 19.000 0.150 0.000 0.822 342 A HN 0.509 nan 8.150 nan 0.000 0.443 343 S N -0.278 115.417 115.700 -0.009 0.000 2.547 343 S HA 0.096 4.566 4.470 -0.000 0.000 0.235 343 S C 0.563 175.167 174.600 0.007 0.000 0.980 343 S CA 0.056 58.274 58.200 0.030 0.000 0.941 343 S CB -0.491 62.706 63.200 -0.006 0.000 0.763 343 S HN 0.441 nan 8.310 nan 0.000 0.532 344 L N 3.007 124.197 121.223 -0.056 0.000 2.500 344 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 344 L C 1.856 178.739 176.870 0.021 0.000 1.149 344 L CA -0.321 54.489 54.840 -0.050 0.000 0.897 344 L CB 0.340 42.318 42.059 -0.135 0.000 1.178 344 L HN 0.277 nan 8.230 nan 0.000 0.473 345 T N -2.497 112.063 114.554 0.010 0.000 2.881 345 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 345 T C 1.721 176.418 174.700 -0.005 0.000 1.068 345 T CA 1.451 63.561 62.100 0.017 0.000 1.131 345 T CB -0.462 68.411 68.868 0.009 0.000 0.871 345 T HN 0.787 nan 8.240 nan 0.000 0.479 346 T N 0.359 114.899 114.554 -0.024 0.000 2.639 346 T HA -0.035 4.315 4.350 -0.000 0.000 0.261 346 T C 1.564 176.217 174.700 -0.079 0.000 1.053 346 T CA 0.803 62.875 62.100 -0.047 0.000 1.158 346 T CB -1.150 67.686 68.868 -0.054 0.000 0.863 346 T HN 0.300 nan 8.240 nan 0.000 0.413 347 F N 2.703 122.504 119.950 -0.249 0.000 2.373 347 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 347 F C 2.395 177.946 175.800 -0.415 0.000 1.080 347 F CA 0.785 58.547 58.000 -0.396 0.000 1.417 347 F CB -0.514 38.171 39.000 -0.526 0.000 1.070 347 F HN 0.027 nan 8.300 nan 0.000 0.546 348 Q N 0.123 119.818 119.800 -0.175 0.000 2.197 348 Q HA -0.269 4.071 4.340 -0.000 0.000 0.207 348 Q C 1.970 177.930 176.000 -0.067 0.000 0.984 348 Q CA 1.593 57.389 55.803 -0.012 0.000 0.869 348 Q CB -0.644 28.162 28.738 0.114 0.000 0.906 348 Q HN 0.480 nan 8.270 nan 0.000 0.426 349 Q N -1.236 118.452 119.800 -0.187 0.000 2.451 349 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 349 Q C 1.399 177.213 176.000 -0.310 0.000 0.947 349 Q CA 0.454 56.155 55.803 -0.169 0.000 0.937 349 Q CB 0.232 28.900 28.738 -0.116 0.000 1.025 349 Q HN 0.246 nan 8.270 nan 0.000 0.511 350 M N -1.597 117.585 119.600 -0.697 0.000 2.509 350 M HA 0.066 4.546 4.480 -0.000 0.000 0.250 350 M C -0.429 175.313 176.300 -0.931 0.000 1.132 350 M CA 0.071 54.837 55.300 -0.890 0.000 1.080 350 M CB -0.281 31.561 32.600 -1.265 0.000 1.408 350 M HN 0.148 nan 8.290 nan 0.000 0.484 351 W N 1.578 122.403 121.300 -0.792 0.000 2.209 351 W HA 0.077 4.737 4.660 -0.000 0.000 0.344 351 W C 0.289 176.786 176.519 -0.036 0.000 1.285 351 W CA -0.469 56.666 57.345 -0.349 0.000 1.267 351 W CB 0.002 29.362 29.460 -0.167 0.000 1.167 351 W HN 0.001 nan 8.180 nan 0.000 0.574 352 I N 3.889 124.757 120.570 0.497 0.000 2.421 352 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 352 I C 0.823 177.240 176.117 0.500 0.000 1.089 352 I CA -0.288 61.288 61.300 0.460 0.000 1.354 352 I CB -0.168 38.178 38.000 0.576 0.000 1.413 352 I HN 0.331 nan 8.210 nan 0.000 0.513 353 S N 5.983 121.851 115.700 0.279 0.000 2.585 353 S HA 0.193 4.663 4.470 -0.000 0.000 0.273 353 S C 1.128 175.819 174.600 0.151 0.000 1.339 353 S CA -0.729 57.593 58.200 0.205 0.000 1.028 353 S CB 1.508 64.768 63.200 0.099 0.000 0.906 353 S HN 0.534 nan 8.310 nan 0.000 0.528 354 K N 0.832 121.347 120.400 0.191 0.000 2.211 354 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 354 K C 2.120 178.720 176.600 0.000 0.000 1.047 354 K CA 1.471 57.805 56.287 0.078 0.000 0.935 354 K CB -0.521 32.072 32.500 0.153 0.000 0.728 354 K HN 0.888 nan 8.250 nan 0.000 0.452 355 Q N 0.875 120.682 119.800 0.011 0.000 1.942 355 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 355 Q C 1.618 177.594 176.000 -0.041 0.000 0.987 355 Q CA 1.754 57.551 55.803 -0.011 0.000 0.844 355 Q CB -0.009 28.727 28.738 -0.002 0.000 0.911 355 Q HN 0.318 nan 8.270 nan 0.000 0.423 356 E N -0.574 119.606 120.200 -0.032 0.000 2.219 356 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 356 E C 1.690 178.221 176.600 -0.116 0.000 0.998 356 E CA 1.159 57.530 56.400 -0.049 0.000 0.818 356 E CB -0.210 29.488 29.700 -0.003 0.000 0.741 356 E HN 0.428 nan 8.360 nan 0.000 0.477 357 Y N 1.496 121.626 120.300 -0.282 0.000 2.263 357 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 357 Y C 1.474 177.229 175.900 -0.243 0.000 1.130 357 Y CA 1.514 59.374 58.100 -0.401 0.000 1.179 357 Y CB 0.286 38.163 38.460 -0.973 0.000 0.998 357 Y HN -0.056 nan 8.280 nan 0.000 0.532 358 D N -0.680 119.582 120.400 -0.229 0.000 2.327 358 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 358 D C 1.960 178.159 176.300 -0.169 0.000 0.989 358 D CA 1.121 55.006 54.000 -0.191 0.000 0.873 358 D CB -0.136 40.631 40.800 -0.054 0.000 0.955 358 D HN 0.716 nan 8.370 nan 0.000 0.515 359 E N 0.315 120.430 120.200 -0.141 0.000 2.086 359 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 359 E C 1.408 177.927 176.600 -0.135 0.000 0.975 359 E CA 0.864 57.196 56.400 -0.112 0.000 0.813 359 E CB -0.044 29.612 29.700 -0.073 0.000 0.768 359 E HN -0.046 nan 8.360 nan 0.000 0.457 360 S N 0.036 115.636 115.700 -0.166 0.000 2.499 360 S HA 0.353 4.823 4.470 -0.000 0.000 0.225 360 S C 0.856 175.319 174.600 -0.228 0.000 1.050 360 S CA 0.265 58.372 58.200 -0.155 0.000 0.928 360 S CB 0.779 63.918 63.200 -0.102 0.000 0.803 360 S HN 0.692 nan 8.310 nan 0.000 0.506 361 G N 2.360 110.905 108.800 -0.424 0.000 2.756 361 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.678 361 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.678 361 G C -2.388 172.303 174.900 -0.349 0.000 1.349 361 G CA -0.387 44.375 45.100 -0.563 0.000 0.847 361 G HN 0.068 nan 8.290 nan 0.000 0.548 362 P HA -0.101 nan 4.420 nan 0.000 0.223 362 P C 1.552 178.917 177.300 0.108 0.000 1.144 362 P CA 1.875 65.079 63.100 0.172 0.000 0.783 362 P CB -0.226 31.612 31.700 0.231 0.000 0.771 363 S N 0.001 115.717 115.700 0.026 0.000 2.603 363 S HA -0.015 4.455 4.470 -0.000 0.000 0.229 363 S C 1.816 176.435 174.600 0.031 0.000 0.972 363 S CA 0.270 58.486 58.200 0.027 0.000 0.935 363 S CB -1.355 61.846 63.200 0.002 0.000 0.769 363 S HN 0.369 nan 8.310 nan 0.000 0.536 364 I N -1.681 118.912 120.570 0.039 0.000 3.684 364 I HA 0.306 4.476 4.170 -0.000 0.000 0.304 364 I C 0.908 177.066 176.117 0.068 0.000 1.278 364 I CA -0.351 60.975 61.300 0.044 0.000 1.272 364 I CB -0.162 37.858 38.000 0.034 0.000 1.029 364 I HN 0.116 nan 8.210 nan 0.000 0.458 365 V N 0.000 119.963 119.914 0.082 0.000 2.409 365 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 365 V CA 0.000 62.339 62.300 0.064 0.000 1.235 365 V CB 0.000 31.886 31.823 0.105 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556