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_N DATA FIRST_RESID 1 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRHQGVMV GMGQKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.865 174.700 0.276 0.000 1.109 1 T CA 0.000 62.160 62.100 0.099 0.000 1.349 1 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 2 A N 4.189 127.146 122.820 0.228 0.000 2.242 2 A HA 0.952 5.271 4.320 -0.000 0.000 0.304 2 A C -0.502 177.213 177.584 0.218 0.000 1.100 2 A CA -0.705 51.434 52.037 0.170 0.000 0.860 2 A CB 0.579 19.660 19.000 0.135 0.000 1.168 2 A HN 0.835 nan 8.150 nan 0.000 0.503 3 L N -0.177 121.108 121.223 0.103 0.000 2.334 3 L HA 0.667 5.007 4.340 -0.000 0.000 0.273 3 L C -1.055 175.881 176.870 0.110 0.000 1.013 3 L CA -0.882 53.972 54.840 0.023 0.000 0.816 3 L CB 1.893 43.860 42.059 -0.154 0.000 1.278 3 L HN 0.387 nan 8.230 nan 0.000 0.431 4 V N 0.879 120.868 119.914 0.125 0.000 2.638 4 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 4 V C -1.003 175.301 176.094 0.349 0.000 1.052 4 V CA -0.590 61.765 62.300 0.092 0.000 0.885 4 V CB 2.088 33.700 31.823 -0.351 0.000 0.999 4 V HN 0.887 nan 8.190 nan 0.000 0.424 5 C N 3.608 123.066 119.300 0.264 0.000 2.660 5 C HA 0.473 4.933 4.460 -0.000 0.000 0.336 5 C C -0.330 174.797 174.990 0.229 0.000 1.058 5 C CA -0.647 58.532 59.018 0.269 0.000 1.368 5 C CB 0.021 27.851 27.740 0.151 0.000 1.884 5 C HN 1.035 nan 8.230 nan 0.000 0.454 6 D N 4.319 124.907 120.400 0.313 0.000 2.453 6 D HA 0.223 4.862 4.640 -0.000 0.000 0.223 6 D C 0.368 176.727 176.300 0.100 0.000 1.183 6 D CA 0.349 54.475 54.000 0.210 0.000 0.933 6 D CB 0.218 41.191 40.800 0.288 0.000 1.038 6 D HN 0.683 nan 8.370 nan 0.000 0.513 7 N N 1.535 120.290 118.700 0.092 0.000 2.503 7 N HA 0.595 5.335 4.740 -0.000 0.000 0.267 7 N C 0.262 175.776 175.510 0.008 0.000 1.214 7 N CA -0.313 52.756 53.050 0.032 0.000 0.959 7 N CB 1.462 40.021 38.487 0.119 0.000 1.142 7 N HN 0.413 nan 8.380 nan 0.000 0.455 8 G N -1.247 107.525 108.800 -0.046 0.000 2.921 8 G HA2 0.287 4.246 3.960 -0.000 0.000 0.291 8 G HA3 0.287 4.246 3.960 -0.000 0.000 0.291 8 G C 0.415 175.278 174.900 -0.061 0.000 1.370 8 G CA -0.467 44.609 45.100 -0.039 0.000 0.847 8 G HN 0.509 nan 8.290 nan 0.000 0.532 9 S N -0.852 114.810 115.700 -0.064 0.000 2.343 9 S HA 0.004 4.474 4.470 -0.000 0.000 0.219 9 S C 2.230 176.820 174.600 -0.017 0.000 1.033 9 S CA 1.960 60.113 58.200 -0.078 0.000 1.014 9 S CB -0.742 62.371 63.200 -0.144 0.000 0.915 9 S HN 1.138 nan 8.310 nan 0.000 0.435 10 G N 0.839 109.612 108.800 -0.046 0.000 2.490 10 G HA2 0.426 4.386 3.960 -0.000 0.000 0.211 10 G HA3 0.426 4.386 3.960 -0.000 0.000 0.211 10 G C 0.369 175.261 174.900 -0.014 0.000 1.159 10 G CA -0.200 44.911 45.100 0.018 0.000 0.819 10 G HN 0.410 nan 8.290 nan 0.000 0.539 11 L N 1.712 122.901 121.223 -0.058 0.000 2.349 11 L HA 0.459 4.798 4.340 -0.000 0.000 0.278 11 L C -0.639 176.146 176.870 -0.141 0.000 0.996 11 L CA -0.865 53.921 54.840 -0.091 0.000 0.825 11 L CB 2.632 44.660 42.059 -0.052 0.000 1.243 11 L HN -0.183 nan 8.230 nan 0.000 0.412 12 V N 3.259 122.995 119.914 -0.297 0.000 2.649 12 V HA 0.327 4.447 4.120 -0.000 0.000 0.292 12 V C -0.097 175.842 176.094 -0.258 0.000 1.055 12 V CA -0.387 61.687 62.300 -0.377 0.000 1.023 12 V CB 1.496 32.760 31.823 -0.931 0.000 0.992 12 V HN 0.582 nan 8.190 nan 0.000 0.480 13 K N 2.690 123.000 120.400 -0.149 0.000 2.507 13 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 13 K C -0.774 175.721 176.600 -0.174 0.000 0.943 13 K CA -0.012 56.152 56.287 -0.205 0.000 0.794 13 K CB 2.118 34.525 32.500 -0.154 0.000 1.188 13 K HN 0.960 nan 8.250 nan 0.000 0.428 14 A N 1.194 123.852 122.820 -0.271 0.000 2.609 14 A HA 0.944 5.263 4.320 -0.000 0.000 0.291 14 A C -0.507 177.073 177.584 -0.005 0.000 1.096 14 A CA -0.051 52.011 52.037 0.042 0.000 0.684 14 A CB 1.610 20.655 19.000 0.075 0.000 1.282 14 A HN 0.776 nan 8.150 nan 0.000 0.412 15 G N -0.803 108.151 108.800 0.257 0.000 2.566 15 G HA2 0.508 4.467 3.960 -0.000 0.000 0.138 15 G HA3 0.508 4.467 3.960 -0.000 0.000 0.138 15 G C -1.260 173.597 174.900 -0.073 0.000 1.133 15 G CA -0.391 44.725 45.100 0.028 0.000 1.037 15 G HN 0.782 nan 8.290 nan 0.000 0.491 16 F N 1.338 121.468 119.950 0.300 0.000 2.461 16 F HA 0.774 5.301 4.527 -0.001 0.000 0.332 16 F C 1.072 176.938 175.800 0.109 0.000 1.073 16 F CA -0.055 58.039 58.000 0.157 0.000 1.017 16 F CB 1.403 40.453 39.000 0.083 0.000 1.301 16 F HN 0.615 nan 8.300 nan 0.000 0.492 17 A N 0.191 123.158 122.820 0.245 0.000 2.371 17 A HA 0.471 4.791 4.320 -0.000 0.000 0.257 17 A C 1.125 178.738 177.584 0.047 0.000 1.089 17 A CA 0.320 52.383 52.037 0.043 0.000 0.794 17 A CB -0.608 18.443 19.000 0.085 0.000 1.029 17 A HN 1.528 nan 8.150 nan 0.000 0.488 18 G N 1.230 109.994 108.800 -0.059 0.000 2.284 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 18 G C 0.039 174.975 174.900 0.060 0.000 0.997 18 G CA 0.443 45.532 45.100 -0.018 0.000 0.621 18 G HN 0.853 nan 8.290 nan 0.000 0.534 19 D N 1.945 122.443 120.400 0.164 0.000 2.450 19 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 19 D C 1.674 178.145 176.300 0.286 0.000 1.162 19 D CA 0.459 54.601 54.000 0.237 0.000 0.879 19 D CB 0.725 41.739 40.800 0.356 0.000 1.163 19 D HN 0.527 nan 8.370 nan 0.000 0.472 20 D N 1.654 122.162 120.400 0.179 0.000 2.116 20 D HA -0.175 4.464 4.640 -0.000 0.000 0.193 20 D C 0.440 176.861 176.300 0.201 0.000 0.998 20 D CA 0.764 54.862 54.000 0.164 0.000 0.836 20 D CB 0.169 41.026 40.800 0.096 0.000 0.951 20 D HN 0.298 nan 8.370 nan 0.000 0.449 21 A N 1.006 123.880 122.820 0.092 0.000 2.355 21 A HA 0.576 4.896 4.320 -0.000 0.000 0.324 21 A C -2.532 174.809 177.584 -0.406 0.000 1.117 21 A CA -1.547 50.395 52.037 -0.157 0.000 0.785 21 A CB 1.553 20.471 19.000 -0.137 0.000 1.254 21 A HN 0.013 nan 8.150 nan 0.000 0.453 22 P HA 0.161 nan 4.420 nan 0.000 0.272 22 P C 0.060 177.005 177.300 -0.592 0.000 1.223 22 P CA -0.224 62.066 63.100 -1.350 0.000 0.784 22 P CB 0.915 31.548 31.700 -1.777 0.000 0.923 23 R N 1.575 121.843 120.500 -0.387 0.000 2.052 23 R HA 0.165 4.504 4.340 -0.000 0.000 0.224 23 R C 0.960 177.189 176.300 -0.117 0.000 1.149 23 R CA 0.845 56.854 56.100 -0.151 0.000 0.962 23 R CB -1.261 29.004 30.300 -0.058 0.000 0.856 23 R HN 0.572 nan 8.270 nan 0.000 0.433 24 A N 1.547 124.314 122.820 -0.089 0.000 2.301 24 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 24 A C -0.564 177.058 177.584 0.063 0.000 1.185 24 A CA -0.355 51.736 52.037 0.091 0.000 0.830 24 A CB 1.292 20.438 19.000 0.243 0.000 1.112 24 A HN 0.089 nan 8.150 nan 0.000 0.508 25 V N 5.243 125.264 119.914 0.179 0.000 2.629 25 V HA 0.618 4.738 4.120 -0.000 0.000 0.263 25 V C -1.652 174.551 176.094 0.183 0.000 0.959 25 V CA -0.431 61.911 62.300 0.070 0.000 0.869 25 V CB -0.162 31.658 31.823 -0.005 0.000 1.060 25 V HN 1.077 nan 8.190 nan 0.000 0.474 26 F N 5.173 125.111 119.950 -0.020 0.000 2.608 26 F HA 0.878 5.405 4.527 -0.000 0.000 0.309 26 F C -2.922 172.853 175.800 -0.041 0.000 1.103 26 F CA -2.639 55.343 58.000 -0.031 0.000 0.954 26 F CB 1.745 40.718 39.000 -0.046 0.000 1.267 26 F HN 0.219 nan 8.300 nan 0.000 0.444 27 P HA -0.019 nan 4.420 nan 0.000 0.260 27 P C -0.416 176.893 177.300 0.015 0.000 1.185 27 P CA 0.225 63.357 63.100 0.052 0.000 0.763 27 P CB 0.846 32.596 31.700 0.082 0.000 0.776 28 S N 4.924 120.585 115.700 -0.065 0.000 3.355 28 S HA 0.145 4.614 4.470 -0.000 0.000 0.293 28 S C 0.765 175.297 174.600 -0.114 0.000 1.197 28 S CA -0.158 57.987 58.200 -0.092 0.000 1.117 28 S CB -1.046 62.100 63.200 -0.090 0.000 1.587 28 S HN 0.296 nan 8.310 nan 0.000 0.536 29 I N 0.434 120.900 120.570 -0.174 0.000 2.608 29 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 29 I C -0.260 175.738 176.117 -0.199 0.000 1.049 29 I CA -1.177 59.913 61.300 -0.350 0.000 1.063 29 I CB 1.142 38.890 38.000 -0.421 0.000 1.248 29 I HN -0.010 nan 8.210 nan 0.000 0.424 30 V N 3.223 123.014 119.914 -0.206 0.000 2.547 30 V HA 0.866 4.986 4.120 -0.000 0.000 0.299 30 V C 0.520 176.547 176.094 -0.112 0.000 1.040 30 V CA -0.340 61.885 62.300 -0.125 0.000 0.913 30 V CB 1.804 33.560 31.823 -0.111 0.000 0.992 30 V HN 1.033 nan 8.190 nan 0.000 0.449 31 G N 3.037 111.815 108.800 -0.037 0.000 2.707 31 G HA2 0.663 4.622 3.960 -0.000 0.000 0.299 31 G HA3 0.663 4.622 3.960 -0.000 0.000 0.299 31 G C -1.109 173.820 174.900 0.049 0.000 1.442 31 G CA -0.824 44.272 45.100 -0.007 0.000 1.009 31 G HN 0.539 nan 8.290 nan 0.000 0.515 32 R N 2.469 122.979 120.500 0.016 0.000 2.312 32 R HA 0.495 4.835 4.340 -0.000 0.000 0.311 32 R C -2.499 173.817 176.300 0.027 0.000 1.004 32 R CA -1.777 54.340 56.100 0.027 0.000 0.902 32 R CB 1.279 31.577 30.300 -0.003 0.000 1.073 32 R HN 0.285 nan 8.270 nan 0.000 0.457 33 P HA 0.028 nan 4.420 nan 0.000 0.265 33 P C 0.039 177.323 177.300 -0.027 0.000 1.193 33 P CA 0.093 63.209 63.100 0.027 0.000 0.765 33 P CB 0.693 32.431 31.700 0.064 0.000 0.823 34 R N 1.402 121.869 120.500 -0.054 0.000 2.297 34 R HA 0.072 4.412 4.340 -0.000 0.000 0.197 34 R C -0.009 176.011 176.300 -0.467 0.000 0.943 34 R CA 0.599 56.590 56.100 -0.181 0.000 1.038 34 R CB -0.132 30.093 30.300 -0.125 0.000 0.957 34 R HN 0.701 nan 8.270 nan 0.000 0.484 35 H N -1.275 117.797 119.070 0.003 0.000 3.012 35 H HA 0.128 4.684 4.556 -0.000 0.000 0.367 35 H C -0.929 174.406 175.328 0.011 0.000 1.211 35 H CA -0.735 55.316 56.048 0.005 0.000 1.139 35 H CB 1.488 31.250 29.762 0.001 0.000 1.838 35 H HN -0.149 nan 8.280 nan 0.000 0.550 36 Q N 1.293 121.165 119.800 0.120 0.000 2.300 36 Q HA 0.422 4.761 4.340 -0.000 0.000 0.280 36 Q C -0.540 175.512 176.000 0.087 0.000 1.033 36 Q CA 0.260 56.113 55.803 0.083 0.000 0.903 36 Q CB 0.287 29.062 28.738 0.062 0.000 1.195 36 Q HN 0.897 nan 8.270 nan 0.000 0.386 37 G N 1.535 110.375 108.800 0.067 0.000 2.633 37 G HA2 0.403 4.362 3.960 -0.000 0.000 0.299 37 G HA3 0.403 4.362 3.960 -0.000 0.000 0.299 37 G C -2.157 172.771 174.900 0.047 0.000 1.501 37 G CA -0.335 44.795 45.100 0.050 0.000 0.887 37 G HN 0.625 nan 8.290 nan 0.000 0.561 38 V N 3.902 123.836 119.914 0.033 0.000 2.760 38 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 38 V C 0.612 176.718 176.094 0.019 0.000 1.077 38 V CA -0.164 62.156 62.300 0.033 0.000 0.910 38 V CB 1.774 33.617 31.823 0.033 0.000 1.008 38 V HN 1.049 nan 8.190 nan 0.000 0.424 39 M N 5.581 125.191 119.600 0.017 0.000 3.127 39 M HA 0.639 5.118 4.480 -0.000 0.000 0.228 39 M C -0.065 176.239 176.300 0.007 0.000 1.558 39 M CA 0.508 55.811 55.300 0.006 0.000 1.349 39 M CB 0.896 33.495 32.600 -0.002 0.000 1.098 39 M HN 0.472 nan 8.290 nan 0.000 0.582 40 V N 0.314 120.233 119.914 0.010 0.000 3.077 40 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 40 V C 0.289 176.391 176.094 0.013 0.000 1.276 40 V CA 0.531 62.837 62.300 0.009 0.000 0.993 40 V CB 1.648 33.473 31.823 0.004 0.000 1.076 40 V HN 0.921 nan 8.190 nan 0.000 0.434 41 G N 5.209 114.016 108.800 0.013 0.000 3.444 41 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.222 41 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.222 41 G C 0.073 174.984 174.900 0.018 0.000 1.358 41 G CA 0.689 45.797 45.100 0.014 0.000 0.880 41 G HN 0.929 nan 8.290 nan 0.000 0.555 42 M N 2.002 121.618 119.600 0.027 0.000 2.383 42 M HA 0.588 5.068 4.480 -0.000 0.000 0.325 42 M C 0.966 177.289 176.300 0.038 0.000 1.092 42 M CA -0.495 54.825 55.300 0.034 0.000 0.961 42 M CB 0.934 33.566 32.600 0.052 0.000 1.672 42 M HN 0.574 nan 8.290 nan 0.000 0.438 43 G N 1.364 110.180 108.800 0.027 0.000 2.636 43 G HA2 0.147 4.107 3.960 -0.000 0.000 0.246 43 G HA3 0.147 4.107 3.960 -0.000 0.000 0.246 43 G C -0.237 174.687 174.900 0.041 0.000 1.216 43 G CA -0.382 44.734 45.100 0.026 0.000 0.854 43 G HN 0.742 nan 8.290 nan 0.000 0.572 44 Q N -0.090 119.735 119.800 0.040 0.000 2.289 44 Q HA 0.171 4.511 4.340 -0.000 0.000 0.273 44 Q C -0.072 175.944 176.000 0.027 0.000 1.029 44 Q CA 0.333 56.172 55.803 0.059 0.000 0.896 44 Q CB 0.384 29.152 28.738 0.050 0.000 1.182 44 Q HN 0.376 nan 8.270 nan 0.000 0.385 45 K N 2.345 122.765 120.400 0.033 0.000 2.123 45 K HA 0.089 4.409 4.320 -0.000 0.000 0.248 45 K C 0.469 177.037 176.600 -0.052 0.000 0.969 45 K CA -0.410 55.814 56.287 -0.105 0.000 0.882 45 K CB 1.023 33.277 32.500 -0.410 0.000 1.080 45 K HN 0.710 nan 8.250 nan 0.000 0.441 46 D N -0.378 119.961 120.400 -0.102 0.000 2.240 46 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 46 D C 0.004 176.283 176.300 -0.034 0.000 0.963 46 D CA 0.542 54.516 54.000 -0.045 0.000 0.863 46 D CB 0.439 41.206 40.800 -0.055 0.000 0.973 46 D HN 0.157 nan 8.370 nan 0.000 0.501 47 S N -1.626 114.002 115.700 -0.120 0.000 2.618 47 S HA 0.515 4.984 4.470 -0.000 0.000 0.277 47 S C -1.695 172.761 174.600 -0.241 0.000 1.138 47 S CA -0.700 57.459 58.200 -0.070 0.000 0.844 47 S CB 1.670 64.831 63.200 -0.066 0.000 1.127 47 S HN 0.118 nan 8.310 nan 0.000 0.474 48 Y N 0.819 121.092 120.300 -0.045 0.000 2.409 48 Y HA 0.620 5.170 4.550 -0.001 0.000 0.343 48 Y C -0.040 175.816 175.900 -0.073 0.000 0.973 48 Y CA -0.796 57.278 58.100 -0.042 0.000 1.064 48 Y CB 1.576 40.013 38.460 -0.038 0.000 1.207 48 Y HN 0.469 nan 8.280 nan 0.000 0.452 49 V N 0.264 120.168 119.914 -0.016 0.000 2.864 49 V HA 0.997 5.117 4.120 -0.000 0.000 0.314 49 V C 0.482 176.376 176.094 -0.332 0.000 1.073 49 V CA -0.420 61.802 62.300 -0.129 0.000 0.956 49 V CB 0.945 32.709 31.823 -0.097 0.000 1.023 49 V HN 1.096 nan 8.190 nan 0.000 0.435 50 G N 2.884 111.557 108.800 -0.212 0.000 2.561 50 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.289 50 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.289 50 G C 0.692 175.534 174.900 -0.096 0.000 1.169 50 G CA 0.933 45.954 45.100 -0.132 0.000 0.980 50 G HN 1.278 nan 8.290 nan 0.000 0.550 51 D N 0.830 121.157 120.400 -0.122 0.000 2.144 51 D HA -0.085 4.554 4.640 -0.000 0.000 0.199 51 D C 1.911 178.213 176.300 0.005 0.000 0.984 51 D CA 1.877 55.865 54.000 -0.019 0.000 0.834 51 D CB -0.530 40.276 40.800 0.010 0.000 0.955 51 D HN 0.782 nan 8.370 nan 0.000 0.465 52 E N 1.263 121.479 120.200 0.027 0.000 2.038 52 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 52 E C 2.395 179.052 176.600 0.094 0.000 1.000 52 E CA 1.494 57.973 56.400 0.131 0.000 0.803 52 E CB -0.248 29.622 29.700 0.283 0.000 0.750 52 E HN 0.411 nan 8.360 nan 0.000 0.448 53 A N 1.055 123.914 122.820 0.065 0.000 1.940 53 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 53 A C 2.158 179.731 177.584 -0.018 0.000 1.176 53 A CA 1.885 53.940 52.037 0.031 0.000 0.631 53 A CB -0.509 18.477 19.000 -0.023 0.000 0.814 53 A HN 0.169 nan 8.150 nan 0.000 0.446 54 Q N 0.057 119.848 119.800 -0.014 0.000 2.079 54 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 54 Q C 2.205 178.199 176.000 -0.010 0.000 0.974 54 Q CA 2.178 57.977 55.803 -0.007 0.000 0.840 54 Q CB -0.333 28.413 28.738 0.012 0.000 0.898 54 Q HN 0.558 nan 8.270 nan 0.000 0.430 55 S N 0.187 115.879 115.700 -0.013 0.000 2.368 55 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 55 S C 1.597 176.159 174.600 -0.064 0.000 1.029 55 S CA 1.021 59.204 58.200 -0.028 0.000 0.988 55 S CB -0.120 63.067 63.200 -0.021 0.000 0.838 55 S HN 0.277 nan 8.310 nan 0.000 0.462 56 K N 1.317 121.653 120.400 -0.107 0.000 2.365 56 K HA 0.119 4.439 4.320 -0.000 0.000 0.199 56 K C 1.845 178.377 176.600 -0.113 0.000 1.045 56 K CA 0.163 56.342 56.287 -0.180 0.000 0.962 56 K CB -0.244 32.029 32.500 -0.377 0.000 0.759 56 K HN 0.316 nan 8.250 nan 0.000 0.469 57 R N -0.487 119.974 120.500 -0.066 0.000 2.323 57 R HA -0.263 4.076 4.340 -0.000 0.000 0.259 57 R C 2.208 178.490 176.300 -0.030 0.000 1.104 57 R CA 1.985 58.062 56.100 -0.039 0.000 0.961 57 R CB -0.939 29.352 30.300 -0.016 0.000 0.929 57 R HN 0.368 nan 8.270 nan 0.000 0.457 58 G N 0.231 109.014 108.800 -0.029 0.000 2.394 58 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.215 58 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.215 58 G C 1.241 176.132 174.900 -0.015 0.000 1.165 58 G CA 0.087 45.179 45.100 -0.014 0.000 0.784 58 G HN 0.238 nan 8.290 nan 0.000 0.535 59 I N 0.945 121.495 120.570 -0.033 0.000 3.735 59 I HA 0.369 4.539 4.170 -0.000 0.000 0.310 59 I C 0.122 176.219 176.117 -0.033 0.000 1.270 59 I CA 0.252 61.538 61.300 -0.023 0.000 1.207 59 I CB -0.608 37.370 38.000 -0.037 0.000 1.013 59 I HN -0.030 nan 8.210 nan 0.000 0.452 60 L N -0.321 120.879 121.223 -0.039 0.000 2.298 60 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 60 L C 0.189 177.045 176.870 -0.024 0.000 1.010 60 L CA -0.668 54.154 54.840 -0.030 0.000 0.812 60 L CB 1.644 43.683 42.059 -0.033 0.000 1.331 60 L HN -0.180 nan 8.230 nan 0.000 0.450 61 T N 2.192 116.731 114.554 -0.025 0.000 2.824 61 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 61 T C -0.500 174.173 174.700 -0.044 0.000 0.995 61 T CA -0.485 61.600 62.100 -0.026 0.000 1.009 61 T CB 1.171 70.025 68.868 -0.023 0.000 0.955 61 T HN 0.091 nan 8.240 nan 0.000 0.452 62 L N 3.260 124.446 121.223 -0.061 0.000 2.309 62 L HA 0.611 4.950 4.340 -0.000 0.000 0.282 62 L C 0.230 176.997 176.870 -0.172 0.000 1.036 62 L CA -0.325 54.430 54.840 -0.141 0.000 0.806 62 L CB 1.160 43.119 42.059 -0.166 0.000 1.220 62 L HN 0.587 nan 8.230 nan 0.000 0.429 63 K N 2.609 122.854 120.400 -0.259 0.000 2.535 63 K HA 0.417 4.737 4.320 -0.000 0.000 0.250 63 K C -1.574 174.819 176.600 -0.345 0.000 0.948 63 K CA -0.616 55.550 56.287 -0.203 0.000 0.796 63 K CB 1.802 34.247 32.500 -0.090 0.000 1.216 63 K HN 0.279 nan 8.250 nan 0.000 0.432 64 Y N 3.694 123.955 120.300 -0.066 0.000 2.299 64 Y HA 0.203 4.753 4.550 -0.000 0.000 0.326 64 Y C -1.350 174.480 175.900 -0.117 0.000 1.164 64 Y CA -1.541 56.504 58.100 -0.092 0.000 1.234 64 Y CB 0.942 39.347 38.460 -0.092 0.000 1.219 64 Y HN 0.502 nan 8.280 nan 0.000 0.497 65 P HA 0.152 nan 4.420 nan 0.000 0.251 65 P C -0.134 177.062 177.300 -0.174 0.000 1.198 65 P CA 0.781 63.796 63.100 -0.142 0.000 0.847 65 P CB 1.421 32.976 31.700 -0.242 0.000 1.082 66 I N 1.179 121.672 120.570 -0.129 0.000 2.336 66 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 66 I C 0.276 176.342 176.117 -0.086 0.000 0.991 66 I CA -0.484 60.736 61.300 -0.133 0.000 1.227 66 I CB 1.270 39.195 38.000 -0.125 0.000 1.366 66 I HN -0.213 nan 8.210 nan 0.000 0.466 67 E N 4.950 125.107 120.200 -0.073 0.000 2.266 67 E HA 0.321 4.670 4.350 -0.000 0.000 0.268 67 E C -0.161 176.427 176.600 -0.019 0.000 0.879 67 E CA -0.673 55.674 56.400 -0.089 0.000 0.762 67 E CB 1.556 31.251 29.700 -0.008 0.000 1.199 67 E HN 0.561 nan 8.360 nan 0.000 0.422 68 H N 1.105 120.137 119.070 -0.063 0.000 3.010 68 H HA -0.260 4.296 4.556 -0.001 0.000 0.272 68 H C 0.967 176.282 175.328 -0.021 0.000 1.151 68 H CA 1.404 57.417 56.048 -0.057 0.000 1.159 68 H CB -0.952 28.776 29.762 -0.057 0.000 1.295 68 H HN 0.954 nan 8.280 nan 0.000 0.344 69 G N -0.434 108.395 108.800 0.049 0.000 2.175 69 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 69 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 69 G C 0.215 175.161 174.900 0.077 0.000 0.982 69 G CA 0.246 45.402 45.100 0.092 0.000 0.641 69 G HN 0.455 nan 8.290 nan 0.000 0.527 70 I N 1.050 121.650 120.570 0.050 0.000 2.530 70 I HA 0.498 4.667 4.170 -0.000 0.000 0.297 70 I C 0.364 176.447 176.117 -0.057 0.000 1.011 70 I CA -1.300 60.022 61.300 0.035 0.000 1.107 70 I CB 1.955 39.991 38.000 0.060 0.000 1.285 70 I HN -0.077 nan 8.210 nan 0.000 0.436 71 I N 4.490 124.974 120.570 -0.143 0.000 2.301 71 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 71 I C 1.447 177.316 176.117 -0.414 0.000 1.046 71 I CA -0.103 60.948 61.300 -0.415 0.000 1.282 71 I CB 1.323 38.814 38.000 -0.849 0.000 1.409 71 I HN 0.771 nan 8.210 nan 0.000 0.484 72 T N 2.015 116.396 114.554 -0.288 0.000 2.770 72 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 72 T C 0.831 175.396 174.700 -0.224 0.000 1.039 72 T CA 0.668 62.667 62.100 -0.168 0.000 1.142 72 T CB -0.073 68.746 68.868 -0.082 0.000 0.868 72 T HN 0.488 nan 8.240 nan 0.000 0.435 73 N N -0.734 117.763 118.700 -0.339 0.000 2.284 73 N HA 0.310 5.050 4.740 -0.000 0.000 0.300 73 N C -0.821 174.408 175.510 -0.468 0.000 1.047 73 N CA -1.143 51.754 53.050 -0.254 0.000 0.821 73 N CB 1.365 39.778 38.487 -0.124 0.000 1.337 73 N HN 0.313 nan 8.380 nan 0.000 0.482 74 W N 1.122 122.396 121.300 -0.043 0.000 2.704 74 W HA 0.185 4.845 4.660 -0.001 0.000 0.266 74 W C 1.301 177.780 176.519 -0.067 0.000 1.266 74 W CA -0.088 57.218 57.345 -0.066 0.000 1.377 74 W CB 0.314 29.779 29.460 0.008 0.000 1.082 74 W HN 0.560 nan 8.180 nan 0.000 0.608 75 D N 0.621 121.089 120.400 0.114 0.000 2.092 75 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 75 D C 1.572 177.874 176.300 0.004 0.000 0.994 75 D CA 1.829 55.873 54.000 0.074 0.000 0.828 75 D CB -0.311 40.519 40.800 0.050 0.000 0.963 75 D HN -0.047 nan 8.370 nan 0.000 0.450 76 D N -0.599 119.761 120.400 -0.067 0.000 2.123 76 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 76 D C 1.911 178.091 176.300 -0.200 0.000 0.992 76 D CA 0.643 54.571 54.000 -0.120 0.000 0.833 76 D CB -0.245 40.467 40.800 -0.147 0.000 0.954 76 D HN 0.128 nan 8.370 nan 0.000 0.455 77 M N 0.874 120.276 119.600 -0.329 0.000 2.117 77 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 77 M C 1.723 177.705 176.300 -0.531 0.000 1.065 77 M CA 1.433 56.353 55.300 -0.633 0.000 1.114 77 M CB -0.146 31.895 32.600 -0.932 0.000 1.361 77 M HN -0.017 nan 8.290 nan 0.000 0.408 78 E N -0.546 119.607 120.200 -0.079 0.000 2.077 78 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 78 E C 1.961 178.765 176.600 0.341 0.000 0.989 78 E CA 1.325 57.928 56.400 0.338 0.000 0.800 78 E CB -0.249 29.699 29.700 0.413 0.000 0.746 78 E HN 0.548 nan 8.360 nan 0.000 0.452 79 K N 0.466 120.952 120.400 0.144 0.000 2.152 79 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 79 K C 2.114 178.788 176.600 0.124 0.000 1.048 79 K CA 1.061 57.412 56.287 0.106 0.000 0.933 79 K CB -0.118 32.383 32.500 0.002 0.000 0.721 79 K HN 0.176 nan 8.250 nan 0.000 0.447 80 I N -0.640 119.942 120.570 0.019 0.000 2.333 80 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 80 I C 1.673 177.877 176.117 0.145 0.000 1.106 80 I CA 0.702 62.048 61.300 0.076 0.000 1.411 80 I CB -0.175 37.754 38.000 -0.118 0.000 1.082 80 I HN 0.254 nan 8.210 nan 0.000 0.420 81 W N 0.475 121.696 121.300 -0.132 0.000 2.825 81 W HA -0.067 4.592 4.660 -0.001 0.000 0.243 81 W C 2.304 178.319 176.519 -0.840 0.000 1.293 81 W CA 0.652 57.598 57.345 -0.665 0.000 1.403 81 W CB -1.290 27.703 29.460 -0.778 0.000 1.134 81 W HN 0.339 nan 8.180 nan 0.000 0.666 82 H N -1.875 117.210 119.070 0.026 0.000 2.343 82 H HA -0.114 4.442 4.556 -0.001 0.000 0.303 82 H C 2.083 177.482 175.328 0.120 0.000 1.068 82 H CA 2.287 58.483 56.048 0.247 0.000 1.359 82 H CB -0.102 29.882 29.762 0.369 0.000 1.402 82 H HN 0.057 nan 8.280 nan 0.000 0.515 83 H N -0.387 118.785 119.070 0.170 0.000 2.456 83 H HA -0.127 4.428 4.556 -0.000 0.000 0.296 83 H C 2.103 177.361 175.328 -0.116 0.000 1.079 83 H CA 1.898 57.932 56.048 -0.023 0.000 1.322 83 H CB 0.101 29.744 29.762 -0.199 0.000 1.388 83 H HN 0.508 nan 8.280 nan 0.000 0.538 84 T N -1.319 113.297 114.554 0.105 0.000 2.508 84 T HA -0.194 4.155 4.350 -0.000 0.000 0.249 84 T C 1.656 176.284 174.700 -0.119 0.000 1.173 84 T CA 1.390 63.477 62.100 -0.021 0.000 1.275 84 T CB -0.898 67.775 68.868 -0.325 0.000 0.883 84 T HN 0.174 nan 8.240 nan 0.000 0.394 85 F N 0.703 120.581 119.950 -0.121 0.000 2.216 85 F HA 0.152 4.678 4.527 -0.001 0.000 0.300 85 F C 2.364 177.988 175.800 -0.294 0.000 1.085 85 F CA 0.023 57.857 58.000 -0.277 0.000 1.326 85 F CB -1.295 37.457 39.000 -0.412 0.000 1.027 85 F HN 0.264 nan 8.300 nan 0.000 0.497 86 Y N -0.272 120.074 120.300 0.077 0.000 2.222 86 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 86 Y C 2.407 178.289 175.900 -0.029 0.000 1.123 86 Y CA 0.619 58.742 58.100 0.039 0.000 1.120 86 Y CB -0.337 38.148 38.460 0.040 0.000 1.060 86 Y HN -0.149 nan 8.280 nan 0.000 0.508 87 N N 0.092 118.816 118.700 0.040 0.000 2.092 87 N HA -0.134 4.606 4.740 -0.000 0.000 0.189 87 N C 1.570 176.970 175.510 -0.184 0.000 1.040 87 N CA 1.423 54.360 53.050 -0.187 0.000 0.845 87 N CB -0.288 37.818 38.487 -0.635 0.000 1.017 87 N HN 0.358 nan 8.380 nan 0.000 0.426 88 E N 1.275 121.352 120.200 -0.205 0.000 2.021 88 E HA 0.022 4.372 4.350 -0.000 0.000 0.189 88 E C 2.288 178.869 176.600 -0.032 0.000 0.980 88 E CA 0.451 56.787 56.400 -0.107 0.000 0.803 88 E CB -0.445 29.224 29.700 -0.052 0.000 0.766 88 E HN 0.315 nan 8.360 nan 0.000 0.449 89 L N 0.227 121.435 121.223 -0.025 0.000 2.376 89 L HA 0.036 4.375 4.340 -0.000 0.000 0.219 89 L C 0.531 177.419 176.870 0.031 0.000 1.133 89 L CA 0.243 55.056 54.840 -0.046 0.000 0.816 89 L CB -0.453 41.520 42.059 -0.143 0.000 0.933 89 L HN 0.104 nan 8.230 nan 0.000 0.449 90 R N 0.171 120.702 120.500 0.051 0.000 3.251 90 R HA -0.156 4.184 4.340 -0.000 0.000 0.249 90 R C -0.503 175.869 176.300 0.119 0.000 0.949 90 R CA 0.582 56.738 56.100 0.094 0.000 0.645 90 R CB -1.771 28.577 30.300 0.079 0.000 1.065 90 R HN 0.426 nan 8.270 nan 0.000 0.452 91 V N -4.817 115.155 119.914 0.098 0.000 3.149 91 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 91 V C -0.662 175.493 176.094 0.101 0.000 1.353 91 V CA -0.536 61.827 62.300 0.105 0.000 1.040 91 V CB 2.245 34.069 31.823 0.003 0.000 1.136 91 V HN 0.163 nan 8.190 nan 0.000 0.477 92 A N -0.286 122.621 122.820 0.145 0.000 2.332 92 A HA 0.843 5.163 4.320 -0.000 0.000 0.300 92 A C -2.060 175.569 177.584 0.074 0.000 1.153 92 A CA -1.683 50.404 52.037 0.083 0.000 0.764 92 A CB 1.343 20.443 19.000 0.166 0.000 1.174 92 A HN 0.651 nan 8.150 nan 0.000 0.467 93 P HA -0.208 nan 4.420 nan 0.000 0.218 93 P C 0.906 178.163 177.300 -0.072 0.000 1.146 93 P CA 1.477 64.489 63.100 -0.147 0.000 0.820 93 P CB 0.332 31.917 31.700 -0.192 0.000 0.778 94 E N 0.051 120.233 120.200 -0.029 0.000 2.086 94 E HA -0.234 4.115 4.350 -0.000 0.000 0.200 94 E C 1.669 178.185 176.600 -0.139 0.000 1.012 94 E CA 1.602 57.974 56.400 -0.048 0.000 0.812 94 E CB -0.946 28.749 29.700 -0.008 0.000 0.743 94 E HN 0.415 nan 8.360 nan 0.000 0.453 95 E N -0.423 119.614 120.200 -0.273 0.000 2.482 95 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 95 E C -0.127 176.107 176.600 -0.610 0.000 1.047 95 E CA 0.592 56.688 56.400 -0.507 0.000 0.869 95 E CB 0.097 29.337 29.700 -0.767 0.000 0.836 95 E HN 0.316 nan 8.360 nan 0.000 0.520 96 H N 0.608 119.601 119.070 -0.127 0.000 2.860 96 H HA 0.219 4.774 4.556 -0.001 0.000 0.312 96 H C -2.383 172.791 175.328 -0.257 0.000 0.995 96 H CA -2.667 53.286 56.048 -0.158 0.000 1.311 96 H CB 0.911 30.595 29.762 -0.130 0.000 1.478 96 H HN -0.016 nan 8.280 nan 0.000 0.508 97 P HA -0.022 nan 4.420 nan 0.000 0.265 97 P C -0.142 176.947 177.300 -0.352 0.000 1.187 97 P CA 0.180 62.994 63.100 -0.476 0.000 0.766 97 P CB 0.896 32.009 31.700 -0.978 0.000 0.820 98 T N 3.291 117.720 114.554 -0.207 0.000 2.876 98 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 98 T C -0.432 174.427 174.700 0.265 0.000 1.014 98 T CA -0.504 61.558 62.100 -0.062 0.000 0.986 98 T CB 1.275 69.961 68.868 -0.302 0.000 1.021 98 T HN 0.294 nan 8.240 nan 0.000 0.458 99 L N 3.636 125.037 121.223 0.296 0.000 2.341 99 L HA 0.691 5.030 4.340 -0.000 0.000 0.278 99 L C -1.408 175.536 176.870 0.123 0.000 1.005 99 L CA -0.836 54.180 54.840 0.292 0.000 0.818 99 L CB 0.847 43.061 42.059 0.257 0.000 1.259 99 L HN 0.556 nan 8.230 nan 0.000 0.418 100 L N 3.267 124.528 121.223 0.063 0.000 2.334 100 L HA 0.521 4.860 4.340 -0.000 0.000 0.270 100 L C 0.480 177.388 176.870 0.063 0.000 1.018 100 L CA -0.548 54.312 54.840 0.034 0.000 0.811 100 L CB 1.988 44.019 42.059 -0.047 0.000 1.271 100 L HN 0.530 nan 8.230 nan 0.000 0.443 101 T N 0.621 115.228 114.554 0.089 0.000 2.754 101 T HA 0.332 4.681 4.350 -0.000 0.000 0.286 101 T C -0.514 174.223 174.700 0.061 0.000 0.997 101 T CA -0.303 61.841 62.100 0.074 0.000 0.982 101 T CB 0.672 69.597 68.868 0.094 0.000 1.027 101 T HN 0.791 nan 8.240 nan 0.000 0.529 102 E N -0.107 120.111 120.200 0.030 0.000 2.445 102 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 102 E C -1.421 175.175 176.600 -0.006 0.000 1.018 102 E CA -1.330 55.090 56.400 0.035 0.000 0.816 102 E CB 1.111 30.831 29.700 0.034 0.000 1.356 102 E HN 0.625 nan 8.360 nan 0.000 0.462 103 A N 1.468 124.292 122.820 0.007 0.000 2.425 103 A HA 0.422 4.741 4.320 -0.000 0.000 0.249 103 A C -2.239 175.268 177.584 -0.128 0.000 1.084 103 A CA -1.280 50.730 52.037 -0.046 0.000 0.781 103 A CB -0.395 18.640 19.000 0.058 0.000 1.019 103 A HN 0.426 nan 8.150 nan 0.000 0.490 104 P HA 0.137 nan 4.420 nan 0.000 0.260 104 P C -0.137 177.105 177.300 -0.096 0.000 1.185 104 P CA 0.479 63.416 63.100 -0.271 0.000 0.763 104 P CB 0.159 31.549 31.700 -0.518 0.000 0.776 105 L N 2.285 123.490 121.223 -0.031 0.000 3.664 105 L HA -0.211 4.129 4.340 -0.000 0.000 0.560 105 L C -0.439 176.457 176.870 0.044 0.000 1.285 105 L CA 0.424 55.276 54.840 0.020 0.000 0.864 105 L CB -1.425 40.656 42.059 0.036 0.000 1.512 105 L HN 0.417 nan 8.230 nan 0.000 0.853 106 N N 2.343 121.068 118.700 0.042 0.000 2.472 106 N HA 0.483 5.222 4.740 -0.000 0.000 0.277 106 N C -2.309 173.243 175.510 0.070 0.000 1.081 106 N CA -1.754 51.337 53.050 0.069 0.000 0.973 106 N CB 1.032 39.568 38.487 0.081 0.000 1.105 106 N HN 0.168 nan 8.380 nan 0.000 0.470 107 P HA -0.030 nan 4.420 nan 0.000 0.266 107 P C 0.655 178.005 177.300 0.083 0.000 1.186 107 P CA -0.020 63.126 63.100 0.077 0.000 0.767 107 P CB 0.677 32.429 31.700 0.085 0.000 0.820 108 K N 2.652 123.090 120.400 0.064 0.000 1.985 108 K HA -0.145 4.174 4.320 -0.000 0.000 0.210 108 K C 1.966 178.600 176.600 0.057 0.000 1.047 108 K CA 2.025 58.345 56.287 0.056 0.000 0.932 108 K CB -1.371 31.155 32.500 0.043 0.000 0.716 108 K HN 0.501 nan 8.250 nan 0.000 0.439 109 A N 2.124 124.976 122.820 0.054 0.000 1.940 109 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 109 A C 2.010 179.617 177.584 0.038 0.000 1.190 109 A CA 2.418 54.478 52.037 0.038 0.000 0.647 109 A CB -0.880 18.148 19.000 0.047 0.000 0.821 109 A HN 0.407 nan 8.150 nan 0.000 0.457 110 N N -0.593 118.188 118.700 0.134 0.000 2.120 110 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 110 N C 1.860 177.500 175.510 0.216 0.000 1.024 110 N CA 1.732 54.955 53.050 0.288 0.000 0.852 110 N CB -0.299 38.405 38.487 0.361 0.000 1.003 110 N HN 0.603 nan 8.380 nan 0.000 0.424 111 R N 0.570 121.157 120.500 0.144 0.000 2.062 111 R HA -0.111 4.228 4.340 -0.000 0.000 0.231 111 R C 2.019 178.345 176.300 0.044 0.000 1.136 111 R CA 1.547 57.713 56.100 0.110 0.000 0.948 111 R CB -0.403 29.939 30.300 0.070 0.000 0.845 111 R HN 0.562 nan 8.270 nan 0.000 0.430 112 E N 0.935 121.146 120.200 0.018 0.000 2.338 112 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 112 E C 1.482 178.036 176.600 -0.077 0.000 1.007 112 E CA 0.758 57.163 56.400 0.009 0.000 0.849 112 E CB 0.080 29.801 29.700 0.035 0.000 0.774 112 E HN 0.015 nan 8.360 nan 0.000 0.506 113 K N 0.739 120.996 120.400 -0.238 0.000 2.097 113 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 113 K C 2.032 178.362 176.600 -0.450 0.000 1.050 113 K CA 1.343 57.287 56.287 -0.572 0.000 0.938 113 K CB -0.275 31.420 32.500 -1.341 0.000 0.718 113 K HN 0.351 nan 8.250 nan 0.000 0.442 114 M N 0.202 119.694 119.600 -0.180 0.000 2.080 114 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 114 M C 2.091 178.363 176.300 -0.048 0.000 1.068 114 M CA 1.795 57.168 55.300 0.121 0.000 1.109 114 M CB -0.679 32.050 32.600 0.217 0.000 1.342 114 M HN 0.042 nan 8.290 nan 0.000 0.405 115 T N -0.068 114.447 114.554 -0.065 0.000 2.788 115 T HA -0.205 4.144 4.350 -0.000 0.000 0.268 115 T C 1.731 176.389 174.700 -0.070 0.000 1.044 115 T CA 1.319 63.369 62.100 -0.084 0.000 1.139 115 T CB -0.228 68.694 68.868 0.089 0.000 0.867 115 T HN 0.444 nan 8.240 nan 0.000 0.454 116 Q N 0.140 119.931 119.800 -0.016 0.000 1.993 116 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 116 Q C 2.267 178.223 176.000 -0.074 0.000 0.984 116 Q CA 1.375 57.169 55.803 -0.016 0.000 0.837 116 Q CB -0.126 28.629 28.738 0.028 0.000 0.902 116 Q HN 0.344 nan 8.270 nan 0.000 0.423 117 I N 0.514 121.088 120.570 0.006 0.000 2.163 117 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 117 I C 2.463 178.664 176.117 0.139 0.000 1.085 117 I CA 1.457 62.837 61.300 0.134 0.000 1.347 117 I CB -0.951 37.282 38.000 0.387 0.000 1.044 117 I HN 0.433 nan 8.210 nan 0.000 0.408 118 M N -0.594 119.033 119.600 0.045 0.000 2.319 118 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 118 M C 1.864 178.095 176.300 -0.115 0.000 1.068 118 M CA 1.511 56.813 55.300 0.004 0.000 1.118 118 M CB -0.055 32.361 32.600 -0.306 0.000 1.395 118 M HN -0.024 nan 8.290 nan 0.000 0.435 119 F N 0.029 119.852 119.950 -0.212 0.000 2.335 119 F HA 0.030 4.557 4.527 -0.001 0.000 0.296 119 F C 2.085 177.741 175.800 -0.240 0.000 1.091 119 F CA 0.900 58.701 58.000 -0.332 0.000 1.399 119 F CB -0.540 37.990 39.000 -0.784 0.000 1.067 119 F HN 0.165 nan 8.300 nan 0.000 0.520 120 E N -0.400 119.780 120.200 -0.033 0.000 2.011 120 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 120 E C 2.100 178.667 176.600 -0.056 0.000 0.980 120 E CA 1.713 58.107 56.400 -0.009 0.000 0.814 120 E CB -0.457 29.248 29.700 0.009 0.000 0.775 120 E HN 0.159 nan 8.360 nan 0.000 0.454 121 T N 0.733 115.192 114.554 -0.159 0.000 2.770 121 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 121 T C 1.436 175.793 174.700 -0.570 0.000 1.039 121 T CA 1.136 62.992 62.100 -0.407 0.000 1.142 121 T CB -0.224 68.272 68.868 -0.620 0.000 0.868 121 T HN 0.034 nan 8.240 nan 0.000 0.435 122 F N 0.912 120.935 119.950 0.121 0.000 2.746 122 F HA 0.364 4.890 4.527 -0.001 0.000 0.297 122 F C 1.383 177.185 175.800 0.002 0.000 1.113 122 F CA -0.652 57.398 58.000 0.083 0.000 1.367 122 F CB -0.847 38.237 39.000 0.140 0.000 1.111 122 F HN 0.194 nan 8.300 nan 0.000 0.590 123 N N 0.845 119.602 118.700 0.095 0.000 2.708 123 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 123 N C -0.101 175.470 175.510 0.101 0.000 1.123 123 N CA 0.116 53.222 53.050 0.093 0.000 0.739 123 N CB -0.764 37.755 38.487 0.054 0.000 1.113 123 N HN 0.123 nan 8.380 nan 0.000 0.561 124 V N -1.523 118.438 119.914 0.078 0.000 2.788 124 V HA 0.135 4.254 4.120 -0.000 0.000 0.307 124 V C -0.629 175.533 176.094 0.113 0.000 1.069 124 V CA -0.428 61.872 62.300 -0.000 0.000 1.173 124 V CB 0.851 32.577 31.823 -0.162 0.000 0.925 124 V HN 0.054 nan 8.190 nan 0.000 0.492 125 P HA 0.123 nan 4.420 nan 0.000 0.226 125 P C 0.330 177.668 177.300 0.062 0.000 1.153 125 P CA 1.677 64.779 63.100 0.002 0.000 0.777 125 P CB 0.290 31.934 31.700 -0.092 0.000 0.794 126 A N -0.146 122.717 122.820 0.073 0.000 2.577 126 A HA 0.692 5.011 4.320 -0.000 0.000 0.297 126 A C -0.732 176.885 177.584 0.055 0.000 1.060 126 A CA -0.748 51.372 52.037 0.139 0.000 0.697 126 A CB 1.126 19.989 19.000 -0.229 0.000 1.281 126 A HN 0.085 nan 8.150 nan 0.000 0.402 127 M N 0.977 120.697 119.600 0.200 0.000 2.619 127 M HA 0.914 5.393 4.480 -0.000 0.000 0.297 127 M C -1.837 174.743 176.300 0.466 0.000 1.229 127 M CA -0.655 54.701 55.300 0.093 0.000 0.860 127 M CB 2.178 34.493 32.600 -0.475 0.000 1.741 127 M HN 0.816 nan 8.290 nan 0.000 0.462 128 Y N 0.940 121.415 120.300 0.291 0.000 2.524 128 Y HA 0.743 5.292 4.550 -0.001 0.000 0.347 128 Y C -1.864 174.083 175.900 0.079 0.000 1.005 128 Y CA -0.828 57.381 58.100 0.182 0.000 1.025 128 Y CB 2.248 40.785 38.460 0.127 0.000 1.275 128 Y HN 0.655 nan 8.280 nan 0.000 0.460 129 V N 4.012 123.711 119.914 -0.359 0.000 2.555 129 V HA 0.930 5.050 4.120 -0.000 0.000 0.302 129 V C -0.674 175.169 176.094 -0.419 0.000 1.038 129 V CA -0.511 61.636 62.300 -0.255 0.000 0.887 129 V CB 1.204 32.926 31.823 -0.168 0.000 0.991 129 V HN 0.903 nan 8.190 nan 0.000 0.434 130 A N 4.633 127.376 122.820 -0.127 0.000 2.455 130 A HA 0.794 5.113 4.320 -0.000 0.000 0.300 130 A C -0.743 176.831 177.584 -0.017 0.000 1.040 130 A CA -0.639 51.368 52.037 -0.051 0.000 0.697 130 A CB 1.061 20.148 19.000 0.146 0.000 1.265 130 A HN 0.790 nan 8.150 nan 0.000 0.407 131 I N 3.490 124.040 120.570 -0.034 0.000 2.576 131 I HA -0.075 4.095 4.170 -0.000 0.000 0.288 131 I C 1.649 177.724 176.117 -0.070 0.000 1.126 131 I CA 0.106 61.370 61.300 -0.060 0.000 1.362 131 I CB 0.370 38.324 38.000 -0.077 0.000 1.419 131 I HN 0.907 nan 8.210 nan 0.000 0.533 132 Q N 4.957 124.720 119.800 -0.063 0.000 2.066 132 Q HA -0.355 3.985 4.340 -0.000 0.000 0.216 132 Q C 2.303 178.264 176.000 -0.064 0.000 1.035 132 Q CA 2.600 58.376 55.803 -0.046 0.000 0.897 132 Q CB -0.293 28.420 28.738 -0.042 0.000 1.010 132 Q HN 0.920 nan 8.270 nan 0.000 0.416 133 A N 0.082 122.837 122.820 -0.108 0.000 1.940 133 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 133 A C 2.318 179.819 177.584 -0.139 0.000 1.176 133 A CA 1.766 53.741 52.037 -0.104 0.000 0.631 133 A CB -0.634 18.293 19.000 -0.121 0.000 0.814 133 A HN 0.255 nan 8.150 nan 0.000 0.446 134 V N -0.005 119.798 119.914 -0.184 0.000 2.323 134 V HA -0.217 3.902 4.120 -0.000 0.000 0.244 134 V C 2.483 178.346 176.094 -0.386 0.000 1.041 134 V CA 1.757 63.860 62.300 -0.328 0.000 1.025 134 V CB -0.801 30.822 31.823 -0.333 0.000 0.656 134 V HN 0.572 nan 8.190 nan 0.000 0.451 135 L N 0.144 121.276 121.223 -0.152 0.000 2.191 135 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 135 L C 2.561 179.440 176.870 0.015 0.000 1.103 135 L CA 1.378 56.225 54.840 0.013 0.000 0.769 135 L CB -0.614 41.468 42.059 0.038 0.000 0.908 135 L HN 0.339 nan 8.230 nan 0.000 0.438 136 S N 0.152 115.835 115.700 -0.029 0.000 2.355 136 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 136 S C 1.881 176.472 174.600 -0.014 0.000 1.031 136 S CA 1.008 59.208 58.200 -0.000 0.000 0.993 136 S CB -0.313 62.883 63.200 -0.007 0.000 0.859 136 S HN 0.250 nan 8.310 nan 0.000 0.453 137 L N 0.694 121.860 121.223 -0.094 0.000 2.083 137 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 137 L C 2.026 178.883 176.870 -0.021 0.000 1.083 137 L CA 1.620 56.398 54.840 -0.102 0.000 0.752 137 L CB -0.585 41.351 42.059 -0.204 0.000 0.899 137 L HN 0.198 nan 8.230 nan 0.000 0.433 138 Y N -0.178 120.092 120.300 -0.050 0.000 2.070 138 Y HA -0.246 4.304 4.550 -0.001 0.000 0.280 138 Y C 2.642 178.512 175.900 -0.051 0.000 1.148 138 Y CA 0.982 59.044 58.100 -0.063 0.000 1.125 138 Y CB -1.546 36.860 38.460 -0.091 0.000 0.975 138 Y HN 0.274 nan 8.280 nan 0.000 0.492 139 A N -0.183 122.718 122.820 0.136 0.000 1.986 139 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 139 A C 2.259 179.879 177.584 0.061 0.000 1.171 139 A CA 2.230 54.310 52.037 0.071 0.000 0.640 139 A CB -1.127 17.915 19.000 0.070 0.000 0.811 139 A HN 0.486 nan 8.150 nan 0.000 0.451 140 S N -1.494 114.241 115.700 0.058 0.000 2.701 140 S HA 0.381 4.850 4.470 -0.000 0.000 0.220 140 S C 1.217 175.845 174.600 0.046 0.000 0.954 140 S CA 0.907 59.135 58.200 0.046 0.000 0.936 140 S CB -0.702 62.519 63.200 0.035 0.000 0.777 140 S HN 1.996 nan 8.310 nan 0.000 0.518 141 G N 0.844 109.679 108.800 0.058 0.000 2.198 141 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 141 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 141 G C -0.047 174.886 174.900 0.056 0.000 1.042 141 G CA 0.052 45.182 45.100 0.051 0.000 0.791 141 G HN 0.642 nan 8.290 nan 0.000 0.502 142 R N -1.407 119.136 120.500 0.073 0.000 2.854 142 R HA 0.711 5.050 4.340 -0.000 0.000 0.271 142 R C 1.562 177.898 176.300 0.060 0.000 0.994 142 R CA -0.154 55.977 56.100 0.050 0.000 0.945 142 R CB 1.217 31.531 30.300 0.023 0.000 1.194 142 R HN 0.250 nan 8.270 nan 0.000 0.476 143 T N -2.848 111.723 114.554 0.029 0.000 3.053 143 T HA 0.093 4.442 4.350 -0.000 0.000 0.236 143 T C 0.876 175.544 174.700 -0.053 0.000 0.996 143 T CA 0.401 62.503 62.100 0.005 0.000 1.185 143 T CB 0.096 68.953 68.868 -0.018 0.000 0.892 143 T HN 0.373 nan 8.240 nan 0.000 0.432 144 T N 1.202 115.740 114.554 -0.026 0.000 2.902 144 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 144 T C 0.277 174.988 174.700 0.018 0.000 0.992 144 T CA 0.284 62.397 62.100 0.022 0.000 1.015 144 T CB 0.955 69.894 68.868 0.120 0.000 1.044 144 T HN 0.947 nan 8.240 nan 0.000 0.520 145 G N 0.259 109.069 108.800 0.017 0.000 2.368 145 G HA2 0.317 4.277 3.960 -0.000 0.000 0.302 145 G HA3 0.317 4.277 3.960 -0.000 0.000 0.302 145 G C -1.961 172.917 174.900 -0.037 0.000 1.329 145 G CA -0.900 44.197 45.100 -0.004 0.000 0.935 145 G HN 0.841 nan 8.290 nan 0.000 0.590 146 I N 0.539 121.082 120.570 -0.045 0.000 2.465 146 I HA 0.670 4.839 4.170 -0.000 0.000 0.291 146 I C -0.375 175.724 176.117 -0.030 0.000 1.014 146 I CA -1.082 60.183 61.300 -0.059 0.000 1.093 146 I CB 1.655 39.594 38.000 -0.102 0.000 1.267 146 I HN 0.432 nan 8.210 nan 0.000 0.431 147 V N 7.435 127.327 119.914 -0.036 0.000 2.617 147 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 147 V C -0.365 175.727 176.094 -0.003 0.000 1.048 147 V CA -0.678 61.611 62.300 -0.019 0.000 0.964 147 V CB 1.683 33.483 31.823 -0.038 0.000 1.004 147 V HN 0.565 nan 8.190 nan 0.000 0.466 148 L N 3.467 124.697 121.223 0.012 0.000 2.343 148 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 148 L C -0.983 175.900 176.870 0.022 0.000 0.996 148 L CA 0.067 54.916 54.840 0.016 0.000 0.831 148 L CB 1.448 43.516 42.059 0.016 0.000 1.232 148 L HN 0.721 nan 8.230 nan 0.000 0.413 149 D N 3.000 123.425 120.400 0.041 0.000 2.471 149 D HA 0.531 5.171 4.640 -0.000 0.000 0.245 149 D C -1.234 175.101 176.300 0.059 0.000 1.116 149 D CA -0.046 53.982 54.000 0.048 0.000 0.853 149 D CB 1.465 42.298 40.800 0.054 0.000 1.123 149 D HN 0.494 nan 8.370 nan 0.000 0.540 150 S N 1.924 117.634 115.700 0.015 0.000 2.538 150 S HA 0.913 5.383 4.470 -0.000 0.000 0.288 150 S C 0.170 174.752 174.600 -0.029 0.000 1.108 150 S CA -0.621 57.572 58.200 -0.012 0.000 0.971 150 S CB 1.941 65.123 63.200 -0.031 0.000 1.041 150 S HN 0.406 nan 8.310 nan 0.000 0.483 151 G N 1.032 109.807 108.800 -0.042 0.000 3.247 151 G HA2 0.436 4.396 3.960 -0.000 0.000 0.199 151 G HA3 0.436 4.396 3.960 -0.000 0.000 0.199 151 G C -0.343 174.506 174.900 -0.085 0.000 1.172 151 G CA -0.466 44.597 45.100 -0.061 0.000 0.844 151 G HN 0.613 nan 8.290 nan 0.000 0.619 152 D N -1.184 119.152 120.400 -0.106 0.000 2.277 152 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 152 D C 2.176 178.362 176.300 -0.189 0.000 0.962 152 D CA 1.578 55.494 54.000 -0.140 0.000 0.865 152 D CB 0.092 40.796 40.800 -0.160 0.000 0.939 152 D HN 0.346 nan 8.370 nan 0.000 0.510 153 G N -0.793 107.893 108.800 -0.190 0.000 2.641 153 G HA2 0.276 4.236 3.960 -0.000 0.000 0.207 153 G HA3 0.276 4.236 3.960 -0.000 0.000 0.207 153 G C 0.110 174.886 174.900 -0.206 0.000 1.137 153 G CA 0.536 45.468 45.100 -0.281 0.000 0.824 153 G HN 0.208 nan 8.290 nan 0.000 0.547 154 V N -2.329 117.511 119.914 -0.124 0.000 3.147 154 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 154 V C -1.075 174.934 176.094 -0.143 0.000 1.302 154 V CA -0.905 61.308 62.300 -0.146 0.000 1.015 154 V CB 1.388 33.069 31.823 -0.236 0.000 1.086 154 V HN -0.046 nan 8.190 nan 0.000 0.437 155 T N 2.099 116.527 114.554 -0.209 0.000 2.779 155 T HA 0.742 5.091 4.350 -0.000 0.000 0.280 155 T C -0.812 173.719 174.700 -0.281 0.000 0.987 155 T CA -0.166 61.839 62.100 -0.158 0.000 0.966 155 T CB 0.800 69.587 68.868 -0.135 0.000 0.933 155 T HN 0.913 nan 8.240 nan 0.000 0.442 156 H N 1.448 120.492 119.070 -0.043 0.000 2.710 156 H HA 0.588 5.144 4.556 -0.001 0.000 0.361 156 H C -0.340 174.956 175.328 -0.054 0.000 1.175 156 H CA -0.830 55.190 56.048 -0.045 0.000 1.206 156 H CB 1.254 30.993 29.762 -0.038 0.000 1.750 156 H HN 0.516 nan 8.280 nan 0.000 0.553 157 N N 0.105 118.851 118.700 0.077 0.000 2.346 157 N HA 0.510 5.250 4.740 -0.000 0.000 0.289 157 N C -1.749 173.754 175.510 -0.012 0.000 1.027 157 N CA -0.523 52.531 53.050 0.008 0.000 0.864 157 N CB 2.404 40.871 38.487 -0.033 0.000 1.370 157 N HN 0.127 nan 8.380 nan 0.000 0.481 158 V N 3.312 123.202 119.914 -0.039 0.000 2.445 158 V HA 0.416 4.536 4.120 -0.000 0.000 0.283 158 V C -2.299 173.748 176.094 -0.079 0.000 1.014 158 V CA -1.419 60.842 62.300 -0.065 0.000 0.852 158 V CB 1.556 33.332 31.823 -0.078 0.000 1.021 158 V HN 0.586 nan 8.190 nan 0.000 0.435 159 P HA 0.409 nan 4.420 nan 0.000 0.276 159 P C -0.760 176.516 177.300 -0.041 0.000 1.235 159 P CA 0.033 63.080 63.100 -0.089 0.000 0.772 159 P CB 1.421 33.044 31.700 -0.127 0.000 0.871 160 I N 4.251 124.811 120.570 -0.016 0.000 2.418 160 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 160 I C -0.497 175.685 176.117 0.107 0.000 1.008 160 I CA -0.986 60.320 61.300 0.010 0.000 1.104 160 I CB 1.754 39.708 38.000 -0.076 0.000 1.264 160 I HN 0.343 nan 8.210 nan 0.000 0.438 161 Y N 5.731 126.049 120.300 0.029 0.000 2.334 161 Y HA 0.319 4.871 4.550 0.004 0.000 0.336 161 Y C 0.397 176.358 175.900 0.102 0.000 0.960 161 Y CA -0.550 57.581 58.100 0.051 0.000 1.164 161 Y CB 1.009 39.502 38.460 0.054 0.000 1.155 161 Y HN 0.670 nan 8.280 nan 0.000 0.478 162 E N 4.569 124.488 120.200 -0.469 0.000 2.240 162 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 162 E C 0.755 177.294 176.600 -0.102 0.000 1.385 162 E CA 1.354 57.523 56.400 -0.384 0.000 0.686 162 E CB -1.365 27.950 29.700 -0.642 0.000 1.125 162 E HN 1.201 nan 8.360 nan 0.000 0.359 163 G N -0.322 108.410 108.800 -0.112 0.000 2.168 163 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 163 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 163 G C -0.193 174.420 174.900 -0.479 0.000 0.997 163 G CA 0.549 45.537 45.100 -0.188 0.000 0.708 163 G HN 0.440 nan 8.290 nan 0.000 0.520 164 Y N -0.129 120.146 120.300 -0.041 0.000 2.442 164 Y HA 0.628 5.178 4.550 -0.000 0.000 0.344 164 Y C 0.436 176.329 175.900 -0.010 0.000 0.976 164 Y CA -0.363 57.732 58.100 -0.010 0.000 1.040 164 Y CB 2.105 40.578 38.460 0.023 0.000 1.228 164 Y HN 0.447 nan 8.280 nan 0.000 0.451 165 A N 3.923 126.813 122.820 0.115 0.000 2.327 165 A HA 0.600 4.920 4.320 -0.000 0.000 0.283 165 A C -0.832 176.815 177.584 0.104 0.000 1.127 165 A CA -0.558 51.513 52.037 0.057 0.000 0.810 165 A CB 0.220 19.222 19.000 0.004 0.000 1.066 165 A HN 0.812 nan 8.150 nan 0.000 0.492 166 L N 4.074 125.326 121.223 0.049 0.000 2.315 166 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 166 L C -1.679 175.166 176.870 -0.040 0.000 1.088 166 L CA -1.529 53.343 54.840 0.054 0.000 0.899 166 L CB 1.233 43.297 42.059 0.008 0.000 1.277 166 L HN 0.569 nan 8.230 nan 0.000 0.431 167 P HA -0.213 nan 4.420 nan 0.000 0.216 167 P C 1.495 178.801 177.300 0.010 0.000 1.150 167 P CA 1.235 64.355 63.100 0.032 0.000 0.837 167 P CB -0.081 31.663 31.700 0.072 0.000 0.786 168 H N -0.577 118.493 119.070 -0.001 0.000 2.492 168 H HA 0.012 4.567 4.556 -0.000 0.000 0.296 168 H C 1.120 176.436 175.328 -0.019 0.000 1.095 168 H CA 1.682 57.724 56.048 -0.010 0.000 1.281 168 H CB -0.732 29.022 29.762 -0.013 0.000 1.374 168 H HN 0.115 nan 8.280 nan 0.000 0.545 169 A N 1.087 123.646 122.820 -0.434 0.000 2.431 169 A HA 0.308 4.628 4.320 -0.000 0.000 0.239 169 A C 0.940 178.415 177.584 -0.181 0.000 1.230 169 A CA -0.554 51.281 52.037 -0.337 0.000 0.928 169 A CB 0.107 18.805 19.000 -0.503 0.000 1.006 169 A HN 0.210 nan 8.150 nan 0.000 0.520 170 I N 2.298 122.796 120.570 -0.121 0.000 2.668 170 I HA 0.003 4.173 4.170 -0.000 0.000 0.285 170 I C -0.025 176.074 176.117 -0.031 0.000 1.168 170 I CA 0.517 61.786 61.300 -0.050 0.000 1.424 170 I CB 0.513 38.509 38.000 -0.007 0.000 1.377 170 I HN 0.238 nan 8.210 nan 0.000 0.560 171 M N 7.345 126.929 119.600 -0.026 0.000 2.300 171 M HA 0.388 4.868 4.480 -0.000 0.000 0.348 171 M C -0.184 176.100 176.300 -0.026 0.000 1.151 171 M CA -0.198 55.078 55.300 -0.040 0.000 1.046 171 M CB 1.331 33.892 32.600 -0.065 0.000 1.647 171 M HN 0.500 nan 8.290 nan 0.000 0.451 172 R N 3.194 123.655 120.500 -0.064 0.000 2.412 172 R HA 0.550 4.889 4.340 -0.000 0.000 0.304 172 R C -1.769 174.436 176.300 -0.159 0.000 1.066 172 R CA -0.626 55.380 56.100 -0.158 0.000 0.923 172 R CB 0.816 31.075 30.300 -0.068 0.000 1.156 172 R HN 0.513 nan 8.270 nan 0.000 0.513 173 L N 3.586 124.698 121.223 -0.184 0.000 2.272 173 L HA 0.278 4.617 4.340 -0.000 0.000 0.289 173 L C 0.436 177.239 176.870 -0.113 0.000 1.032 173 L CA -0.121 54.637 54.840 -0.136 0.000 0.810 173 L CB 1.562 43.538 42.059 -0.139 0.000 1.205 173 L HN 0.420 nan 8.230 nan 0.000 0.422 174 D N 3.149 123.505 120.400 -0.073 0.000 2.504 174 D HA 0.097 4.737 4.640 -0.000 0.000 0.243 174 D C -0.411 175.914 176.300 0.042 0.000 1.203 174 D CA 0.371 54.386 54.000 0.025 0.000 0.847 174 D CB 0.270 41.028 40.800 -0.071 0.000 0.973 174 D HN 0.148 nan 8.370 nan 0.000 0.490 175 L N 0.076 121.276 121.223 -0.038 0.000 2.349 175 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 175 L C -1.028 175.798 176.870 -0.074 0.000 0.996 175 L CA -0.190 54.615 54.840 -0.059 0.000 0.825 175 L CB 1.223 43.227 42.059 -0.091 0.000 1.243 175 L HN 0.007 nan 8.230 nan 0.000 0.412 176 A N 3.615 126.396 122.820 -0.066 0.000 4.028 176 A HA 0.566 4.886 4.320 -0.000 0.000 0.281 176 A C 0.763 178.319 177.584 -0.046 0.000 1.061 176 A CA 0.166 52.166 52.037 -0.062 0.000 0.580 176 A CB -0.342 18.603 19.000 -0.091 0.000 1.662 176 A HN 0.784 nan 8.150 nan 0.000 0.781 177 G N -0.270 108.496 108.800 -0.057 0.000 2.446 177 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 177 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 177 G C 1.419 176.282 174.900 -0.062 0.000 1.168 177 G CA 1.795 46.869 45.100 -0.043 0.000 0.771 177 G HN 0.762 nan 8.290 nan 0.000 0.551 178 R N 0.969 121.397 120.500 -0.121 0.000 2.080 178 R HA -0.084 4.256 4.340 -0.000 0.000 0.236 178 R C 2.344 178.603 176.300 -0.070 0.000 1.137 178 R CA 2.058 58.078 56.100 -0.134 0.000 0.943 178 R CB -0.561 29.612 30.300 -0.211 0.000 0.846 178 R HN 0.394 nan 8.270 nan 0.000 0.431 179 D N -0.223 120.142 120.400 -0.058 0.000 2.190 179 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 179 D C 1.636 177.955 176.300 0.031 0.000 0.992 179 D CA 1.162 55.151 54.000 -0.019 0.000 0.854 179 D CB -0.012 40.766 40.800 -0.037 0.000 0.936 179 D HN 0.209 nan 8.370 nan 0.000 0.462 180 L N 0.557 121.804 121.223 0.041 0.000 2.341 180 L HA -0.023 4.317 4.340 -0.000 0.000 0.214 180 L C 2.499 179.432 176.870 0.106 0.000 1.115 180 L CA 1.066 55.974 54.840 0.113 0.000 0.820 180 L CB -0.316 41.826 42.059 0.138 0.000 0.944 180 L HN -0.085 nan 8.230 nan 0.000 0.452 181 T N -0.975 113.601 114.554 0.038 0.000 2.770 181 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 181 T C 1.289 175.973 174.700 -0.026 0.000 1.039 181 T CA 1.396 63.490 62.100 -0.010 0.000 1.142 181 T CB -0.070 68.772 68.868 -0.042 0.000 0.868 181 T HN 0.260 nan 8.240 nan 0.000 0.435 182 D N -0.042 120.361 120.400 0.005 0.000 2.234 182 D HA -0.002 4.637 4.640 -0.000 0.000 0.205 182 D C 1.548 177.877 176.300 0.049 0.000 0.962 182 D CA 0.510 54.514 54.000 0.006 0.000 0.855 182 D CB -0.284 40.524 40.800 0.014 0.000 0.951 182 D HN 0.349 nan 8.370 nan 0.000 0.500 183 Y N 1.254 121.528 120.300 -0.044 0.000 2.133 183 Y HA -0.140 4.410 4.550 -0.000 0.000 0.287 183 Y C 2.108 177.971 175.900 -0.062 0.000 1.134 183 Y CA 0.918 58.997 58.100 -0.036 0.000 1.133 183 Y CB -0.545 37.910 38.460 -0.010 0.000 0.987 183 Y HN -0.078 nan 8.280 nan 0.000 0.502 184 L N 0.247 121.398 121.223 -0.120 0.000 2.012 184 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 184 L C 2.615 179.299 176.870 -0.309 0.000 1.073 184 L CA 2.240 56.938 54.840 -0.236 0.000 0.748 184 L CB -0.925 41.048 42.059 -0.143 0.000 0.891 184 L HN 0.459 nan 8.230 nan 0.000 0.431 185 M N -0.555 118.866 119.600 -0.299 0.000 2.163 185 M HA -0.358 4.122 4.480 -0.000 0.000 0.258 185 M C 2.424 178.595 176.300 -0.215 0.000 1.071 185 M CA 2.613 57.700 55.300 -0.356 0.000 1.093 185 M CB -0.404 32.059 32.600 -0.228 0.000 1.285 185 M HN 0.307 nan 8.290 nan 0.000 0.420 186 K N 0.584 120.892 120.400 -0.153 0.000 2.074 186 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 186 K C 1.695 178.187 176.600 -0.180 0.000 1.048 186 K CA 2.174 58.392 56.287 -0.115 0.000 0.926 186 K CB -0.611 31.853 32.500 -0.060 0.000 0.713 186 K HN 0.760 nan 8.250 nan 0.000 0.444 187 I N -1.830 118.537 120.570 -0.339 0.000 3.251 187 I HA -0.074 4.096 4.170 -0.000 0.000 0.277 187 I C 1.436 177.455 176.117 -0.164 0.000 1.268 187 I CA 0.281 61.390 61.300 -0.318 0.000 1.449 187 I CB -0.030 37.657 38.000 -0.521 0.000 1.083 187 I HN -0.022 nan 8.210 nan 0.000 0.464 188 L N 1.415 122.576 121.223 -0.103 0.000 2.162 188 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 188 L C 2.615 179.628 176.870 0.237 0.000 1.086 188 L CA 1.810 56.710 54.840 0.100 0.000 0.778 188 L CB -0.974 41.131 42.059 0.077 0.000 0.928 188 L HN 0.241 nan 8.230 nan 0.000 0.446 189 T N -0.745 113.927 114.554 0.196 0.000 2.635 189 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 189 T C 1.499 176.197 174.700 -0.003 0.000 1.040 189 T CA 1.596 63.772 62.100 0.127 0.000 1.156 189 T CB -0.341 68.592 68.868 0.110 0.000 0.863 189 T HN 0.376 nan 8.240 nan 0.000 0.430 190 E N 0.393 120.567 120.200 -0.043 0.000 2.515 190 E HA -0.022 4.328 4.350 -0.000 0.000 0.201 190 E C 2.185 178.732 176.600 -0.088 0.000 1.071 190 E CA 0.025 56.382 56.400 -0.073 0.000 0.880 190 E CB 0.012 29.660 29.700 -0.087 0.000 0.828 190 E HN 0.395 nan 8.360 nan 0.000 0.540 191 R N 0.080 120.532 120.500 -0.080 0.000 2.048 191 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 191 R C 0.768 176.906 176.300 -0.270 0.000 1.163 191 R CA 1.375 57.401 56.100 -0.123 0.000 0.956 191 R CB 0.378 30.666 30.300 -0.020 0.000 0.849 191 R HN 0.122 nan 8.270 nan 0.000 0.435 192 G N -0.491 108.035 108.800 -0.456 0.000 3.268 192 G HA2 0.087 4.047 3.960 -0.000 0.000 0.233 192 G HA3 0.087 4.047 3.960 -0.000 0.000 0.233 192 G C -1.624 172.744 174.900 -0.887 0.000 3.485 192 G CA -0.742 44.036 45.100 -0.535 0.000 0.718 192 G HN 0.151 nan 8.290 nan 0.000 0.371 193 Y N 0.300 120.612 120.300 0.020 0.000 2.470 193 Y HA 0.619 5.169 4.550 -0.001 0.000 0.341 193 Y C 0.418 176.258 175.900 -0.099 0.000 1.021 193 Y CA -1.453 56.605 58.100 -0.069 0.000 1.025 193 Y CB 2.217 40.632 38.460 -0.074 0.000 1.266 193 Y HN 0.340 nan 8.280 nan 0.000 0.448 194 S N 2.140 117.791 115.700 -0.081 0.000 2.642 194 S HA 0.530 5.000 4.470 -0.000 0.000 0.309 194 S C -0.869 173.630 174.600 -0.169 0.000 1.125 194 S CA -0.536 57.623 58.200 -0.069 0.000 1.055 194 S CB -0.940 62.226 63.200 -0.056 0.000 1.157 194 S HN 0.371 nan 8.310 nan 0.000 0.513 195 F N 2.248 122.232 119.950 0.058 0.000 2.410 195 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 195 F C 1.197 177.016 175.800 0.031 0.000 1.106 195 F CA -0.400 57.627 58.000 0.045 0.000 1.163 195 F CB 1.370 40.393 39.000 0.039 0.000 1.129 195 F HN 0.347 nan 8.300 nan 0.000 0.516 196 V N 0.202 120.222 119.914 0.177 0.000 2.948 196 V HA 0.085 4.204 4.120 -0.000 0.000 0.234 196 V C 0.547 176.704 176.094 0.105 0.000 1.205 196 V CA 0.548 62.913 62.300 0.108 0.000 1.234 196 V CB 0.293 32.149 31.823 0.055 0.000 1.020 196 V HN 0.730 nan 8.190 nan 0.000 0.491 197 T N 0.346 114.966 114.554 0.110 0.000 2.948 197 T HA 0.292 4.642 4.350 -0.000 0.000 0.285 197 T C 1.262 176.013 174.700 0.086 0.000 1.019 197 T CA 0.416 62.566 62.100 0.082 0.000 1.013 197 T CB 1.513 70.421 68.868 0.065 0.000 1.117 197 T HN 0.485 nan 8.240 nan 0.000 0.533 198 T N -1.251 113.344 114.554 0.069 0.000 3.051 198 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 198 T C 2.022 176.765 174.700 0.072 0.000 1.127 198 T CA 0.640 62.782 62.100 0.070 0.000 1.107 198 T CB -0.423 68.488 68.868 0.073 0.000 0.898 198 T HN 0.601 nan 8.240 nan 0.000 0.517 199 A N 2.043 124.905 122.820 0.069 0.000 1.929 199 A HA 0.035 4.354 4.320 -0.000 0.000 0.216 199 A C 2.213 179.854 177.584 0.095 0.000 1.176 199 A CA 1.046 53.125 52.037 0.070 0.000 0.628 199 A CB -0.419 18.617 19.000 0.060 0.000 0.816 199 A HN 0.620 nan 8.150 nan 0.000 0.444 200 E N -0.356 119.921 120.200 0.128 0.000 2.358 200 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 200 E C 1.947 178.613 176.600 0.109 0.000 1.010 200 E CA 0.183 56.707 56.400 0.206 0.000 0.856 200 E CB -0.087 29.822 29.700 0.349 0.000 0.795 200 E HN 0.504 nan 8.360 nan 0.000 0.504 201 R N 0.882 121.417 120.500 0.058 0.000 2.200 201 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 201 R C 1.674 177.975 176.300 0.002 0.000 1.127 201 R CA 0.886 56.987 56.100 0.002 0.000 0.989 201 R CB -0.009 30.302 30.300 0.019 0.000 0.869 201 R HN 0.160 nan 8.270 nan 0.000 0.459 202 E N 0.680 120.903 120.200 0.038 0.000 2.086 202 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 202 E C 2.102 178.722 176.600 0.034 0.000 0.975 202 E CA 0.691 57.113 56.400 0.037 0.000 0.813 202 E CB -0.166 29.568 29.700 0.055 0.000 0.768 202 E HN 0.338 nan 8.360 nan 0.000 0.457 203 I N 1.678 122.291 120.570 0.073 0.000 2.151 203 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 203 I C 2.626 178.708 176.117 -0.058 0.000 1.080 203 I CA 1.616 62.978 61.300 0.103 0.000 1.339 203 I CB -0.696 37.462 38.000 0.263 0.000 1.039 203 I HN 0.012 nan 8.210 nan 0.000 0.409 204 V N 0.734 120.554 119.914 -0.157 0.000 2.358 204 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 204 V C 2.581 178.581 176.094 -0.155 0.000 1.047 204 V CA 1.882 64.024 62.300 -0.264 0.000 1.035 204 V CB -1.187 30.404 31.823 -0.386 0.000 0.658 204 V HN 0.507 nan 8.190 nan 0.000 0.452 205 R N 1.282 121.730 120.500 -0.087 0.000 2.148 205 R HA -0.146 4.194 4.340 -0.000 0.000 0.227 205 R C 1.869 178.144 176.300 -0.042 0.000 1.103 205 R CA 1.990 58.060 56.100 -0.049 0.000 0.983 205 R CB -1.030 29.250 30.300 -0.033 0.000 0.874 205 R HN 0.594 nan 8.270 nan 0.000 0.451 206 D N 1.029 121.401 120.400 -0.045 0.000 2.097 206 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 206 D C 1.875 178.121 176.300 -0.090 0.000 0.989 206 D CA 1.583 55.565 54.000 -0.030 0.000 0.827 206 D CB 0.037 40.856 40.800 0.031 0.000 0.966 206 D HN 0.319 nan 8.370 nan 0.000 0.456 207 I N 0.076 120.510 120.570 -0.226 0.000 2.286 207 I HA -0.214 3.955 4.170 -0.000 0.000 0.248 207 I C 2.470 178.527 176.117 -0.100 0.000 1.115 207 I CA 0.855 61.982 61.300 -0.287 0.000 1.392 207 I CB -0.283 37.449 38.000 -0.446 0.000 1.065 207 I HN 0.053 nan 8.210 nan 0.000 0.418 208 K N 1.185 121.558 120.400 -0.046 0.000 2.009 208 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 208 K C 2.018 178.716 176.600 0.163 0.000 1.049 208 K CA 1.959 58.302 56.287 0.093 0.000 0.929 208 K CB -0.010 32.547 32.500 0.095 0.000 0.714 208 K HN 0.273 nan 8.250 nan 0.000 0.440 209 E N 0.042 120.274 120.200 0.053 0.000 2.047 209 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 209 E C 2.016 178.644 176.600 0.047 0.000 0.987 209 E CA 1.497 57.908 56.400 0.019 0.000 0.799 209 E CB 0.145 29.827 29.700 -0.030 0.000 0.752 209 E HN 0.234 nan 8.360 nan 0.000 0.449 210 K N -0.226 120.192 120.400 0.030 0.000 2.067 210 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 210 K C 1.657 178.275 176.600 0.031 0.000 1.048 210 K CA 0.651 56.958 56.287 0.034 0.000 0.954 210 K CB 0.245 32.773 32.500 0.046 0.000 0.737 210 K HN 0.037 nan 8.250 nan 0.000 0.444 211 L N 0.418 121.647 121.223 0.010 0.000 2.515 211 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 211 L C 0.962 177.824 176.870 -0.015 0.000 1.079 211 L CA 0.325 55.152 54.840 -0.021 0.000 0.857 211 L CB -0.612 41.417 42.059 -0.049 0.000 1.050 211 L HN 0.120 nan 8.230 nan 0.000 0.476 212 C N 0.973 120.324 119.300 0.085 0.000 2.656 212 C HA 0.290 4.750 4.460 -0.000 0.000 0.391 212 C C 0.237 175.405 174.990 0.296 0.000 1.300 212 C CA -0.406 58.727 59.018 0.192 0.000 2.302 212 C CB -0.653 27.194 27.740 0.178 0.000 2.655 212 C HN 0.490 nan 8.230 nan 0.000 0.656 213 Y N -1.466 118.880 120.300 0.076 0.000 2.441 213 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 213 Y C -0.813 175.115 175.900 0.046 0.000 1.061 213 Y CA -1.385 56.764 58.100 0.083 0.000 1.032 213 Y CB 0.311 38.827 38.460 0.095 0.000 1.266 213 Y HN 0.240 nan 8.280 nan 0.000 0.441 214 V N 3.904 123.866 119.914 0.081 0.000 2.409 214 V HA 0.141 4.261 4.120 -0.000 0.000 0.270 214 V C 1.003 177.026 176.094 -0.118 0.000 1.019 214 V CA 0.289 62.580 62.300 -0.015 0.000 1.066 214 V CB -0.151 31.712 31.823 0.066 0.000 1.021 214 V HN 0.891 nan 8.190 nan 0.000 0.476 215 A N 6.844 129.549 122.820 -0.193 0.000 2.567 215 A HA -0.004 4.315 4.320 -0.000 0.000 0.263 215 A C 1.309 178.730 177.584 -0.272 0.000 1.030 215 A CA -0.053 51.775 52.037 -0.349 0.000 0.833 215 A CB -0.169 18.742 19.000 -0.147 0.000 0.924 215 A HN 0.752 nan 8.150 nan 0.000 0.518 216 L N 1.424 122.480 121.223 -0.278 0.000 2.191 216 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 216 L C 0.894 177.645 176.870 -0.199 0.000 1.103 216 L CA 1.983 56.706 54.840 -0.195 0.000 0.769 216 L CB -1.383 40.593 42.059 -0.137 0.000 0.908 216 L HN 0.924 nan 8.230 nan 0.000 0.438 217 D N -3.396 116.871 120.400 -0.221 0.000 2.661 217 D HA 0.161 4.801 4.640 -0.000 0.000 0.228 217 D C 0.290 176.496 176.300 -0.157 0.000 1.210 217 D CA -0.587 53.313 54.000 -0.168 0.000 0.826 217 D CB 1.555 42.265 40.800 -0.151 0.000 1.542 217 D HN -0.149 nan 8.370 nan 0.000 0.447 218 F N 1.577 121.403 119.950 -0.207 0.000 2.262 218 F HA 0.151 4.678 4.527 -0.000 0.000 0.292 218 F C 1.802 177.520 175.800 -0.136 0.000 1.081 218 F CA 1.132 59.042 58.000 -0.150 0.000 1.355 218 F CB 0.290 39.294 39.000 0.005 0.000 1.069 218 F HN 0.373 nan 8.300 nan 0.000 0.506 219 E N 0.197 120.312 120.200 -0.141 0.000 2.076 219 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 219 E C 1.941 178.412 176.600 -0.215 0.000 0.979 219 E CA 0.757 57.039 56.400 -0.196 0.000 0.807 219 E CB -0.776 28.895 29.700 -0.049 0.000 0.761 219 E HN 0.520 nan 8.360 nan 0.000 0.454 220 N N 1.061 119.649 118.700 -0.185 0.000 2.149 220 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 220 N C 1.661 177.034 175.510 -0.228 0.000 1.019 220 N CA 0.836 53.782 53.050 -0.172 0.000 0.857 220 N CB 0.072 38.471 38.487 -0.147 0.000 0.997 220 N HN 0.179 nan 8.380 nan 0.000 0.426 221 E N 0.886 120.859 120.200 -0.379 0.000 2.047 221 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 221 E C 2.096 178.486 176.600 -0.351 0.000 0.987 221 E CA 0.670 56.745 56.400 -0.542 0.000 0.799 221 E CB -0.134 28.837 29.700 -1.214 0.000 0.752 221 E HN 0.298 nan 8.360 nan 0.000 0.449 222 M N 0.275 119.680 119.600 -0.325 0.000 2.149 222 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 222 M C 2.312 178.574 176.300 -0.062 0.000 1.064 222 M CA 1.186 56.426 55.300 -0.099 0.000 1.102 222 M CB -1.161 31.285 32.600 -0.257 0.000 1.369 222 M HN 0.024 nan 8.290 nan 0.000 0.408 223 A N -0.509 122.249 122.820 -0.103 0.000 1.865 223 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 223 A C 2.380 179.942 177.584 -0.037 0.000 1.191 223 A CA 2.591 54.590 52.037 -0.064 0.000 0.623 223 A CB -1.236 17.720 19.000 -0.073 0.000 0.826 223 A HN 0.479 nan 8.150 nan 0.000 0.444 224 T N -0.876 113.652 114.554 -0.043 0.000 2.857 224 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 224 T C 1.982 176.701 174.700 0.033 0.000 1.048 224 T CA 1.788 63.881 62.100 -0.011 0.000 1.139 224 T CB -0.502 68.353 68.868 -0.022 0.000 0.874 224 T HN 0.552 nan 8.240 nan 0.000 0.455 225 A N 1.333 124.198 122.820 0.075 0.000 1.892 225 A HA 0.097 4.416 4.320 -0.000 0.000 0.218 225 A C 2.744 180.366 177.584 0.063 0.000 1.188 225 A CA 2.288 54.401 52.037 0.126 0.000 0.631 225 A CB -1.443 17.702 19.000 0.243 0.000 0.822 225 A HN 0.678 nan 8.150 nan 0.000 0.447 226 A N -1.253 121.587 122.820 0.034 0.000 1.902 226 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 226 A C 2.487 180.077 177.584 0.010 0.000 1.181 226 A CA 2.216 54.260 52.037 0.012 0.000 0.623 226 A CB -0.902 18.096 19.000 -0.003 0.000 0.818 226 A HN 0.534 nan 8.150 nan 0.000 0.443 227 S N -1.735 113.971 115.700 0.009 0.000 2.428 227 S HA 0.092 4.562 4.470 -0.000 0.000 0.230 227 S C 0.679 175.287 174.600 0.014 0.000 1.014 227 S CA 1.099 59.303 58.200 0.007 0.000 0.957 227 S CB -0.200 63.000 63.200 0.001 0.000 0.784 227 S HN 0.521 nan 8.310 nan 0.000 0.499 228 S N -1.073 114.642 115.700 0.024 0.000 2.562 228 S HA 0.392 4.861 4.470 -0.000 0.000 0.274 228 S C 0.439 175.063 174.600 0.040 0.000 1.160 228 S CA -0.613 57.603 58.200 0.027 0.000 0.933 228 S CB 1.566 64.780 63.200 0.023 0.000 1.100 228 S HN 0.154 nan 8.310 nan 0.000 0.468 229 S N 2.284 118.004 115.700 0.034 0.000 2.462 229 S HA -0.105 4.365 4.470 -0.000 0.000 0.243 229 S C 1.894 176.519 174.600 0.041 0.000 1.003 229 S CA 1.445 59.668 58.200 0.038 0.000 0.970 229 S CB -0.250 62.968 63.200 0.031 0.000 0.762 229 S HN 0.743 nan 8.310 nan 0.000 0.510 230 S N 1.406 117.129 115.700 0.037 0.000 2.434 230 S HA -0.178 4.292 4.470 -0.000 0.000 0.243 230 S C 1.383 176.012 174.600 0.048 0.000 1.045 230 S CA 1.176 59.398 58.200 0.037 0.000 1.019 230 S CB -0.358 62.862 63.200 0.034 0.000 0.811 230 S HN 0.360 nan 8.310 nan 0.000 0.485 231 L N 0.873 122.142 121.223 0.077 0.000 2.509 231 L HA 0.194 4.534 4.340 -0.000 0.000 0.222 231 L C 0.816 177.730 176.870 0.073 0.000 1.123 231 L CA 0.623 55.530 54.840 0.112 0.000 0.856 231 L CB -0.490 41.705 42.059 0.227 0.000 0.985 231 L HN 0.200 nan 8.230 nan 0.000 0.456 232 E N 0.898 121.131 120.200 0.055 0.000 2.360 232 E HA 0.132 4.482 4.350 -0.000 0.000 0.269 232 E C -0.142 176.467 176.600 0.016 0.000 1.022 232 E CA 0.010 56.434 56.400 0.040 0.000 0.887 232 E CB 0.626 30.353 29.700 0.046 0.000 0.990 232 E HN -0.095 nan 8.360 nan 0.000 0.426 233 K N 1.793 122.200 120.400 0.012 0.000 2.292 233 K HA 0.280 4.600 4.320 -0.000 0.000 0.257 233 K C -0.579 176.046 176.600 0.042 0.000 0.940 233 K CA -0.550 55.745 56.287 0.012 0.000 0.811 233 K CB 1.902 34.397 32.500 -0.010 0.000 1.120 233 K HN 0.519 nan 8.250 nan 0.000 0.428 234 S N 1.793 117.520 115.700 0.046 0.000 2.592 234 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 234 S C -0.568 174.104 174.600 0.119 0.000 1.326 234 S CA -0.594 57.639 58.200 0.055 0.000 1.024 234 S CB 0.679 63.894 63.200 0.024 0.000 0.921 234 S HN 0.565 nan 8.310 nan 0.000 0.527 235 Y N 0.384 120.648 120.300 -0.061 0.000 2.362 235 Y HA 0.322 4.872 4.550 -0.000 0.000 0.326 235 Y C -0.643 175.215 175.900 -0.069 0.000 1.083 235 Y CA -0.690 57.375 58.100 -0.059 0.000 1.073 235 Y CB 1.345 39.770 38.460 -0.059 0.000 1.211 235 Y HN 0.882 nan 8.280 nan 0.000 0.433 236 E N 7.223 127.086 120.200 -0.560 0.000 2.104 236 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 236 E C -0.688 175.436 176.600 -0.794 0.000 1.127 236 E CA -0.218 55.885 56.400 -0.495 0.000 0.897 236 E CB 0.408 29.903 29.700 -0.342 0.000 1.043 236 E HN 0.745 nan 8.360 nan 0.000 0.410 237 L N 6.265 127.233 121.223 -0.424 0.000 2.482 237 L HA 0.071 4.411 4.340 -0.000 0.000 0.273 237 L C -1.019 175.751 176.870 -0.166 0.000 1.228 237 L CA -1.289 53.431 54.840 -0.201 0.000 0.827 237 L CB 0.199 42.233 42.059 -0.043 0.000 1.099 237 L HN 0.571 nan 8.230 nan 0.000 0.494 238 P HA -0.145 nan 4.420 nan 0.000 0.226 238 P C 0.335 177.604 177.300 -0.053 0.000 1.146 238 P CA 1.042 64.108 63.100 -0.057 0.000 0.773 238 P CB 0.147 31.840 31.700 -0.010 0.000 0.772 239 D N -0.279 120.088 120.400 -0.055 0.000 2.144 239 D HA 0.011 4.650 4.640 -0.000 0.000 0.200 239 D C 1.893 178.156 176.300 -0.060 0.000 0.978 239 D CA 1.979 55.948 54.000 -0.051 0.000 0.833 239 D CB -0.655 40.112 40.800 -0.054 0.000 0.961 239 D HN 0.274 nan 8.370 nan 0.000 0.470 240 G N 0.006 108.756 108.800 -0.083 0.000 2.238 240 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 240 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 240 G C 0.128 174.980 174.900 -0.080 0.000 0.996 240 G CA 0.095 45.146 45.100 -0.082 0.000 0.632 240 G HN 0.484 nan 8.290 nan 0.000 0.503 241 Q N 1.341 121.096 119.800 -0.075 0.000 2.301 241 Q HA 0.534 4.874 4.340 -0.000 0.000 0.262 241 Q C 0.073 176.016 176.000 -0.094 0.000 1.168 241 Q CA -0.390 55.373 55.803 -0.067 0.000 0.908 241 Q CB 1.194 29.901 28.738 -0.052 0.000 1.348 241 Q HN 0.249 nan 8.270 nan 0.000 0.441 242 V N 6.435 126.302 119.914 -0.079 0.000 2.421 242 V HA 0.054 4.174 4.120 -0.000 0.000 0.271 242 V C 0.710 176.759 176.094 -0.076 0.000 1.031 242 V CA -0.062 62.189 62.300 -0.081 0.000 1.032 242 V CB -1.001 30.788 31.823 -0.055 0.000 1.009 242 V HN 0.808 nan 8.190 nan 0.000 0.477 243 I N 2.952 123.442 120.570 -0.133 0.000 3.502 243 I HA 0.741 4.911 4.170 -0.000 0.000 0.302 243 I C 0.213 176.276 176.117 -0.090 0.000 1.170 243 I CA -0.373 60.758 61.300 -0.282 0.000 0.953 243 I CB 1.741 39.272 38.000 -0.782 0.000 1.475 243 I HN 0.408 nan 8.210 nan 0.000 0.657 244 T N 1.976 116.498 114.554 -0.054 0.000 2.907 244 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 244 T C -0.694 174.058 174.700 0.087 0.000 1.043 244 T CA -0.279 61.869 62.100 0.079 0.000 1.003 244 T CB 1.915 70.887 68.868 0.175 0.000 1.084 244 T HN 0.439 nan 8.240 nan 0.000 0.483 245 I N 0.524 121.132 120.570 0.063 0.000 2.656 245 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 245 I C 0.638 176.777 176.117 0.036 0.000 1.144 245 I CA -0.433 60.895 61.300 0.046 0.000 1.038 245 I CB 2.130 40.125 38.000 -0.008 0.000 1.244 245 I HN 0.838 nan 8.210 nan 0.000 0.420 246 G N 2.944 111.757 108.800 0.020 0.000 2.573 246 G HA2 0.034 3.993 3.960 -0.000 0.000 0.178 246 G HA3 0.034 3.993 3.960 -0.000 0.000 0.178 246 G C 0.747 175.628 174.900 -0.032 0.000 1.706 246 G CA 0.448 45.568 45.100 0.034 0.000 0.760 246 G HN 0.575 nan 8.290 nan 0.000 0.778 247 N N 1.412 120.015 118.700 -0.163 0.000 2.409 247 N HA 0.005 4.744 4.740 -0.000 0.000 0.179 247 N C 1.445 176.401 175.510 -0.923 0.000 1.032 247 N CA 1.548 54.283 53.050 -0.524 0.000 0.898 247 N CB -0.081 38.230 38.487 -0.293 0.000 0.971 247 N HN 0.357 nan 8.380 nan 0.000 0.441 248 E N 0.643 120.581 120.200 -0.437 0.000 2.274 248 E HA 0.031 4.380 4.350 -0.000 0.000 0.194 248 E C 1.830 178.294 176.600 -0.227 0.000 0.996 248 E CA 0.533 56.738 56.400 -0.325 0.000 0.840 248 E CB -0.183 29.392 29.700 -0.209 0.000 0.772 248 E HN 0.420 nan 8.360 nan 0.000 0.491 249 R N -0.109 120.315 120.500 -0.126 0.000 2.193 249 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 249 R C 1.585 178.084 176.300 0.332 0.000 1.110 249 R CA 1.466 57.654 56.100 0.145 0.000 0.988 249 R CB -0.255 30.219 30.300 0.290 0.000 0.871 249 R HN 0.400 nan 8.270 nan 0.000 0.458 250 F N -1.640 118.411 119.950 0.169 0.000 2.500 250 F HA 0.291 4.818 4.527 -0.000 0.000 0.285 250 F C 1.887 177.768 175.800 0.135 0.000 1.088 250 F CA -0.479 57.530 58.000 0.014 0.000 1.432 250 F CB -0.431 38.434 39.000 -0.224 0.000 1.131 250 F HN -0.336 nan 8.300 nan 0.000 0.582 251 R N 0.521 121.001 120.500 -0.033 0.000 2.133 251 R HA -0.228 4.112 4.340 -0.000 0.000 0.247 251 R C 2.332 178.818 176.300 0.309 0.000 1.151 251 R CA 1.705 57.898 56.100 0.154 0.000 0.971 251 R CB -1.242 29.019 30.300 -0.065 0.000 0.866 251 R HN 0.585 nan 8.270 nan 0.000 0.447 252 C N 1.309 120.712 119.300 0.173 0.000 2.667 252 C HA 0.003 4.463 4.460 -0.000 0.000 0.287 252 C C -0.443 174.640 174.990 0.155 0.000 1.256 252 C CA 0.684 59.844 59.018 0.237 0.000 1.738 252 C CB -1.072 26.714 27.740 0.077 0.000 2.113 252 C HN 0.300 nan 8.230 nan 0.000 0.470 253 P HA -0.147 nan 4.420 nan 0.000 0.221 253 P C 1.276 178.593 177.300 0.028 0.000 1.145 253 P CA 1.547 64.513 63.100 -0.223 0.000 0.795 253 P CB -0.415 30.884 31.700 -0.668 0.000 0.775 254 E N 0.169 120.463 120.200 0.157 0.000 2.171 254 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 254 E C 1.845 178.509 176.600 0.106 0.000 0.997 254 E CA 1.976 58.507 56.400 0.218 0.000 0.810 254 E CB -0.865 29.037 29.700 0.336 0.000 0.738 254 E HN 0.399 nan 8.360 nan 0.000 0.467 255 T N -0.905 113.700 114.554 0.086 0.000 2.946 255 T HA -0.098 4.251 4.350 -0.000 0.000 0.271 255 T C 2.119 176.737 174.700 -0.137 0.000 1.104 255 T CA 0.618 62.669 62.100 -0.082 0.000 1.114 255 T CB -0.326 68.457 68.868 -0.142 0.000 0.867 255 T HN 0.109 nan 8.240 nan 0.000 0.513 256 L N -0.954 120.206 121.223 -0.105 0.000 2.083 256 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 256 L C 2.260 178.887 176.870 -0.405 0.000 1.083 256 L CA 1.397 56.082 54.840 -0.259 0.000 0.752 256 L CB -0.529 41.342 42.059 -0.313 0.000 0.899 256 L HN 0.227 nan 8.230 nan 0.000 0.433 257 F N -0.964 118.937 119.950 -0.082 0.000 2.569 257 F HA 0.071 4.598 4.527 -0.001 0.000 0.295 257 F C 1.028 176.753 175.800 -0.124 0.000 1.115 257 F CA 0.315 58.302 58.000 -0.022 0.000 1.450 257 F CB 0.221 39.177 39.000 -0.075 0.000 1.107 257 F HN 0.011 nan 8.300 nan 0.000 0.563 258 Q N 0.002 119.664 119.800 -0.230 0.000 2.397 258 Q HA 0.210 4.550 4.340 -0.000 0.000 0.260 258 Q C -2.121 173.598 176.000 -0.468 0.000 1.002 258 Q CA -1.683 53.830 55.803 -0.484 0.000 0.716 258 Q CB 1.933 30.025 28.738 -1.077 0.000 1.258 258 Q HN -0.067 nan 8.270 nan 0.000 0.477 259 P HA -0.162 nan 4.420 nan 0.000 0.230 259 P C 1.183 178.382 177.300 -0.168 0.000 1.158 259 P CA 0.926 63.903 63.100 -0.204 0.000 0.769 259 P CB 0.362 31.973 31.700 -0.149 0.000 0.807 260 S N -0.766 114.816 115.700 -0.195 0.000 2.372 260 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 260 S C 1.921 176.552 174.600 0.052 0.000 1.044 260 S CA 1.337 59.486 58.200 -0.085 0.000 1.050 260 S CB -2.043 61.091 63.200 -0.111 0.000 0.901 260 S HN 0.174 nan 8.310 nan 0.000 0.447 261 F N 2.353 122.221 119.950 -0.136 0.000 2.095 261 F HA -0.113 4.414 4.527 0.000 0.000 0.298 261 F C 2.508 178.192 175.800 -0.193 0.000 1.104 261 F CA 1.297 59.203 58.000 -0.158 0.000 1.232 261 F CB -0.509 38.346 39.000 -0.242 0.000 0.987 261 F HN 0.323 nan 8.300 nan 0.000 0.475 262 I N -2.469 118.055 120.570 -0.077 0.000 2.368 262 I HA 0.269 4.439 4.170 -0.000 0.000 0.238 262 I C 2.069 178.166 176.117 -0.034 0.000 1.076 262 I CA 1.654 62.885 61.300 -0.116 0.000 1.397 262 I CB -0.773 37.106 38.000 -0.201 0.000 1.141 262 I HN 0.066 nan 8.210 nan 0.000 0.430 263 G N 0.522 109.295 108.800 -0.044 0.000 3.855 263 G HA2 0.343 4.302 3.960 -0.000 0.000 0.212 263 G HA3 0.343 4.302 3.960 -0.000 0.000 0.212 263 G C 0.395 175.273 174.900 -0.036 0.000 1.544 263 G CA -0.338 44.743 45.100 -0.031 0.000 0.913 263 G HN 0.084 nan 8.290 nan 0.000 0.691 264 M N 1.078 120.645 119.600 -0.055 0.000 2.291 264 M HA 0.373 4.853 4.480 -0.000 0.000 0.324 264 M C 0.795 177.061 176.300 -0.055 0.000 1.148 264 M CA -0.096 55.171 55.300 -0.055 0.000 1.104 264 M CB 1.646 34.206 32.600 -0.066 0.000 1.483 264 M HN 0.131 nan 8.290 nan 0.000 0.467 265 E N -0.007 120.165 120.200 -0.048 0.000 2.435 265 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 265 E C 0.371 176.939 176.600 -0.054 0.000 1.029 265 E CA 0.045 56.419 56.400 -0.043 0.000 0.865 265 E CB 0.031 29.712 29.700 -0.033 0.000 0.833 265 E HN 0.664 nan 8.360 nan 0.000 0.510 266 S N 0.793 116.453 115.700 -0.067 0.000 2.580 266 S HA 0.356 4.826 4.470 -0.000 0.000 0.266 266 S C 0.590 175.134 174.600 -0.092 0.000 1.354 266 S CA -0.629 57.524 58.200 -0.077 0.000 1.008 266 S CB 0.886 64.034 63.200 -0.086 0.000 0.898 266 S HN 0.184 nan 8.310 nan 0.000 0.555 267 A N 1.009 123.768 122.820 -0.102 0.000 2.498 267 A HA 0.546 4.865 4.320 -0.000 0.000 0.239 267 A C 0.905 178.383 177.584 -0.177 0.000 1.068 267 A CA -0.066 51.890 52.037 -0.136 0.000 0.766 267 A CB -0.781 18.133 19.000 -0.143 0.000 1.003 267 A HN 1.235 nan 8.150 nan 0.000 0.497 268 G N 0.259 108.935 108.800 -0.207 0.000 2.539 268 G HA2 0.407 4.367 3.960 -0.000 0.000 0.258 268 G HA3 0.407 4.367 3.960 -0.000 0.000 0.258 268 G C 0.985 175.691 174.900 -0.324 0.000 1.202 268 G CA -0.453 44.535 45.100 -0.187 0.000 0.851 268 G HN 0.717 nan 8.290 nan 0.000 0.556 269 I N 0.790 121.175 120.570 -0.309 0.000 2.147 269 I HA -0.364 3.805 4.170 -0.000 0.000 0.245 269 I C 2.799 178.835 176.117 -0.135 0.000 1.059 269 I CA 2.122 63.244 61.300 -0.297 0.000 1.320 269 I CB -0.300 37.386 38.000 -0.524 0.000 1.021 269 I HN 0.757 nan 8.210 nan 0.000 0.415 270 H N 0.772 119.881 119.070 0.064 0.000 2.390 270 H HA -0.181 4.375 4.556 -0.001 0.000 0.298 270 H C 1.708 177.134 175.328 0.163 0.000 1.106 270 H CA 1.814 57.979 56.048 0.195 0.000 1.297 270 H CB -0.834 29.097 29.762 0.281 0.000 1.375 270 H HN 0.516 nan 8.280 nan 0.000 0.509 271 E N 0.550 120.412 120.200 -0.562 0.000 2.051 271 E HA -0.086 4.263 4.350 -0.000 0.000 0.189 271 E C 2.553 179.107 176.600 -0.077 0.000 0.979 271 E CA 1.657 57.921 56.400 -0.226 0.000 0.803 271 E CB 0.064 29.572 29.700 -0.319 0.000 0.761 271 E HN 0.723 nan 8.360 nan 0.000 0.451 272 T N -0.178 114.295 114.554 -0.135 0.000 2.759 272 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 272 T C 2.188 176.860 174.700 -0.047 0.000 1.042 272 T CA 1.841 63.885 62.100 -0.093 0.000 1.140 272 T CB -1.079 67.722 68.868 -0.112 0.000 0.864 272 T HN 0.224 nan 8.240 nan 0.000 0.455 273 T N 0.369 114.925 114.554 0.004 0.000 2.580 273 T HA -0.267 4.083 4.350 -0.000 0.000 0.265 273 T C 1.728 176.483 174.700 0.093 0.000 1.063 273 T CA 1.510 63.643 62.100 0.055 0.000 1.170 273 T CB -1.246 67.699 68.868 0.128 0.000 0.863 273 T HN 0.401 nan 8.240 nan 0.000 0.418 274 Y N 3.045 123.398 120.300 0.089 0.000 2.165 274 Y HA -0.150 4.399 4.550 -0.002 0.000 0.286 274 Y C 2.122 178.064 175.900 0.070 0.000 1.155 274 Y CA 1.397 59.585 58.100 0.147 0.000 1.164 274 Y CB -1.044 37.493 38.460 0.128 0.000 0.978 274 Y HN 0.360 nan 8.280 nan 0.000 0.513 275 N N -0.681 117.881 118.700 -0.230 0.000 2.142 275 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 275 N C 2.009 177.378 175.510 -0.234 0.000 1.023 275 N CA 1.482 54.357 53.050 -0.293 0.000 0.852 275 N CB -0.292 38.109 38.487 -0.143 0.000 0.998 275 N HN 0.439 nan 8.380 nan 0.000 0.424 276 S N 0.751 116.351 115.700 -0.166 0.000 2.419 276 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 276 S C 1.702 176.190 174.600 -0.187 0.000 1.019 276 S CA 0.755 58.859 58.200 -0.160 0.000 0.982 276 S CB -0.292 62.827 63.200 -0.135 0.000 0.789 276 S HN 0.193 nan 8.310 nan 0.000 0.490 277 I N 0.980 121.424 120.570 -0.210 0.000 2.716 277 I HA 0.109 4.278 4.170 -0.000 0.000 0.259 277 I C 2.312 178.332 176.117 -0.162 0.000 1.172 277 I CA 0.568 61.740 61.300 -0.214 0.000 1.478 277 I CB -1.217 36.592 38.000 -0.318 0.000 1.104 277 I HN 0.299 nan 8.210 nan 0.000 0.439 278 M N 0.934 120.392 119.600 -0.237 0.000 2.149 278 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 278 M C 1.660 177.904 176.300 -0.094 0.000 1.064 278 M CA 1.471 56.658 55.300 -0.188 0.000 1.102 278 M CB -1.065 31.363 32.600 -0.285 0.000 1.369 278 M HN 0.023 nan 8.290 nan 0.000 0.408 279 K N -0.705 119.640 120.400 -0.092 0.000 2.589 279 K HA 0.047 4.367 4.320 -0.000 0.000 0.192 279 K C 0.076 176.707 176.600 0.052 0.000 1.029 279 K CA 0.048 56.328 56.287 -0.012 0.000 1.031 279 K CB -0.344 32.135 32.500 -0.036 0.000 0.821 279 K HN 0.251 nan 8.250 nan 0.000 0.502 280 C N -0.241 119.053 119.300 -0.010 0.000 2.719 280 C HA 0.303 4.763 4.460 -0.000 0.000 0.327 280 C C -0.136 174.859 174.990 0.009 0.000 1.238 280 C CA -1.585 57.442 59.018 0.015 0.000 1.727 280 C CB 1.612 29.304 27.740 -0.081 0.000 2.256 280 C HN 0.395 nan 8.230 nan 0.000 0.489 281 D N 0.643 121.046 120.400 0.005 0.000 2.414 281 D HA 0.030 4.669 4.640 -0.000 0.000 0.242 281 D C 0.759 177.043 176.300 -0.028 0.000 1.129 281 D CA 0.091 54.077 54.000 -0.024 0.000 0.885 281 D CB 0.705 41.468 40.800 -0.061 0.000 1.198 281 D HN 0.468 nan 8.370 nan 0.000 0.437 282 I N 3.117 123.679 120.570 -0.013 0.000 2.252 282 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 282 I C 1.371 177.493 176.117 0.007 0.000 1.102 282 I CA 1.369 62.677 61.300 0.013 0.000 1.385 282 I CB -0.088 37.922 38.000 0.018 0.000 1.064 282 I HN 0.339 nan 8.210 nan 0.000 0.414 283 D N 0.622 121.005 120.400 -0.029 0.000 2.149 283 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 283 D C 2.140 178.412 176.300 -0.046 0.000 0.990 283 D CA 2.283 56.259 54.000 -0.040 0.000 0.839 283 D CB -0.405 40.345 40.800 -0.084 0.000 0.948 283 D HN 0.659 nan 8.370 nan 0.000 0.460 284 I N -2.251 118.266 120.570 -0.089 0.000 3.228 284 I HA 0.117 4.287 4.170 -0.000 0.000 0.279 284 I C 1.999 178.102 176.117 -0.023 0.000 1.221 284 I CA 0.034 61.279 61.300 -0.090 0.000 1.458 284 I CB -0.021 37.854 38.000 -0.207 0.000 1.105 284 I HN -0.250 nan 8.210 nan 0.000 0.445 285 R N 1.896 122.389 120.500 -0.011 0.000 2.134 285 R HA -0.272 4.068 4.340 -0.000 0.000 0.248 285 R C 2.268 178.659 176.300 0.152 0.000 1.143 285 R CA 2.467 58.575 56.100 0.013 0.000 0.957 285 R CB -0.574 29.822 30.300 0.161 0.000 0.867 285 R HN 0.292 nan 8.270 nan 0.000 0.441 286 K N 1.062 121.573 120.400 0.186 0.000 2.044 286 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 286 K C 1.367 178.060 176.600 0.155 0.000 1.049 286 K CA 2.119 58.524 56.287 0.197 0.000 0.927 286 K CB -0.240 32.331 32.500 0.118 0.000 0.713 286 K HN 0.178 nan 8.250 nan 0.000 0.443 287 D N -0.413 120.047 120.400 0.100 0.000 2.277 287 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 287 D C 1.706 178.047 176.300 0.070 0.000 0.962 287 D CA 0.512 54.569 54.000 0.095 0.000 0.865 287 D CB 0.095 40.966 40.800 0.119 0.000 0.939 287 D HN 0.097 nan 8.370 nan 0.000 0.510 288 L N 0.148 121.380 121.223 0.014 0.000 1.988 288 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 288 L C 2.243 179.081 176.870 -0.052 0.000 1.071 288 L CA 1.517 56.309 54.840 -0.079 0.000 0.744 288 L CB -1.362 40.559 42.059 -0.230 0.000 0.893 288 L HN 0.055 nan 8.230 nan 0.000 0.433 289 Y N -0.406 119.924 120.300 0.050 0.000 2.274 289 Y HA -0.132 4.416 4.550 -0.003 0.000 0.290 289 Y C 2.455 178.383 175.900 0.047 0.000 1.145 289 Y CA 0.908 59.039 58.100 0.053 0.000 1.203 289 Y CB -1.099 37.397 38.460 0.060 0.000 0.984 289 Y HN 0.170 nan 8.280 nan 0.000 0.533 290 A N -0.027 122.916 122.820 0.204 0.000 2.032 290 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 290 A C 1.282 178.924 177.584 0.097 0.000 1.165 290 A CA 1.850 53.964 52.037 0.128 0.000 0.645 290 A CB -0.400 18.661 19.000 0.103 0.000 0.807 290 A HN 0.475 nan 8.150 nan 0.000 0.453 291 N N 0.295 119.048 118.700 0.088 0.000 2.622 291 N HA 0.105 4.845 4.740 -0.000 0.000 0.304 291 N C -1.378 174.164 175.510 0.052 0.000 1.844 291 N CA -0.251 52.836 53.050 0.062 0.000 0.886 291 N CB 0.192 38.708 38.487 0.048 0.000 1.366 291 N HN 0.378 nan 8.380 nan 0.000 0.491 292 N N 0.059 118.802 118.700 0.072 0.000 2.407 292 N HA 0.094 4.833 4.740 -0.000 0.000 0.250 292 N C -0.460 175.078 175.510 0.047 0.000 1.236 292 N CA 0.547 53.633 53.050 0.060 0.000 0.879 292 N CB 1.032 39.575 38.487 0.094 0.000 1.088 292 N HN -0.055 nan 8.380 nan 0.000 0.450 293 V N 2.640 122.572 119.914 0.030 0.000 2.841 293 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 293 V C -0.366 175.743 176.094 0.025 0.000 1.090 293 V CA -0.676 61.639 62.300 0.026 0.000 0.930 293 V CB 1.873 33.702 31.823 0.009 0.000 1.014 293 V HN 0.583 nan 8.190 nan 0.000 0.425 294 M N 3.587 123.205 119.600 0.030 0.000 2.456 294 M HA 0.777 5.256 4.480 -0.000 0.000 0.324 294 M C -0.289 176.023 176.300 0.019 0.000 1.124 294 M CA -0.262 55.055 55.300 0.029 0.000 0.959 294 M CB 2.340 34.965 32.600 0.042 0.000 1.692 294 M HN 0.842 nan 8.290 nan 0.000 0.444 295 S N 0.592 116.300 115.700 0.013 0.000 2.688 295 S HA 1.012 5.482 4.470 -0.000 0.000 0.275 295 S C -0.187 174.410 174.600 -0.004 0.000 1.175 295 S CA -0.165 58.040 58.200 0.007 0.000 0.818 295 S CB 1.612 64.823 63.200 0.019 0.000 1.157 295 S HN 1.368 nan 8.310 nan 0.000 0.482 296 G N 0.188 108.980 108.800 -0.012 0.000 2.475 296 G HA2 0.241 4.201 3.960 -0.000 0.000 0.223 296 G HA3 0.241 4.201 3.960 -0.000 0.000 0.223 296 G C 0.537 175.393 174.900 -0.074 0.000 1.201 296 G CA 0.225 45.309 45.100 -0.027 0.000 0.962 296 G HN 1.817 nan 8.290 nan 0.000 0.586 297 G N -2.024 106.722 108.800 -0.089 0.000 2.692 297 G HA2 0.343 4.302 3.960 -0.000 0.000 0.209 297 G HA3 0.343 4.302 3.960 -0.000 0.000 0.209 297 G C 1.436 176.222 174.900 -0.190 0.000 1.166 297 G CA 1.754 46.770 45.100 -0.140 0.000 0.844 297 G HN 1.373 nan 8.290 nan 0.000 0.596 298 T N 1.871 116.342 114.554 -0.139 0.000 3.252 298 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 298 T C 2.253 176.922 174.700 -0.052 0.000 1.123 298 T CA 1.283 63.301 62.100 -0.136 0.000 1.006 298 T CB -0.127 68.736 68.868 -0.008 0.000 0.992 298 T HN 0.457 nan 8.240 nan 0.000 0.547 299 T N -0.447 114.067 114.554 -0.067 0.000 3.067 299 T HA 0.189 4.539 4.350 -0.000 0.000 0.257 299 T C 1.845 176.532 174.700 -0.023 0.000 1.105 299 T CA 0.052 62.157 62.100 0.009 0.000 1.104 299 T CB -0.305 68.567 68.868 0.005 0.000 0.925 299 T HN 0.279 nan 8.240 nan 0.000 0.498 300 M N 0.420 119.905 119.600 -0.191 0.000 2.632 300 M HA 0.123 4.603 4.480 -0.000 0.000 0.256 300 M C -0.235 176.021 176.300 -0.072 0.000 1.080 300 M CA 0.510 55.713 55.300 -0.161 0.000 1.084 300 M CB -0.525 31.946 32.600 -0.215 0.000 1.439 300 M HN 0.225 nan 8.290 nan 0.000 0.509 301 Y N 0.857 121.190 120.300 0.054 0.000 2.550 301 Y HA 0.070 4.619 4.550 -0.001 0.000 0.343 301 Y C -1.769 174.187 175.900 0.093 0.000 1.245 301 Y CA -2.083 56.066 58.100 0.082 0.000 1.462 301 Y CB -0.825 37.703 38.460 0.113 0.000 1.340 301 Y HN 0.004 nan 8.280 nan 0.000 0.604 302 P HA 0.139 nan 4.420 nan 0.000 0.269 302 P C 0.718 178.144 177.300 0.210 0.000 1.209 302 P CA 1.404 64.636 63.100 0.220 0.000 0.776 302 P CB 0.689 32.521 31.700 0.219 0.000 0.876 303 G N 2.101 110.990 108.800 0.148 0.000 2.347 303 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.247 303 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.247 303 G C 1.064 176.020 174.900 0.092 0.000 1.037 303 G CA 0.375 45.532 45.100 0.096 0.000 0.622 303 G HN 0.560 nan 8.290 nan 0.000 0.521 304 I N 1.256 121.923 120.570 0.161 0.000 2.286 304 I HA 0.089 4.259 4.170 -0.000 0.000 0.248 304 I C 2.912 179.137 176.117 0.180 0.000 1.115 304 I CA 2.144 63.573 61.300 0.214 0.000 1.392 304 I CB -0.205 37.974 38.000 0.300 0.000 1.065 304 I HN 0.399 nan 8.210 nan 0.000 0.418 305 A N 0.280 123.179 122.820 0.132 0.000 1.897 305 A HA -0.195 4.124 4.320 -0.000 0.000 0.215 305 A C 1.963 179.592 177.584 0.075 0.000 1.181 305 A CA 1.741 53.842 52.037 0.106 0.000 0.620 305 A CB -0.627 18.424 19.000 0.085 0.000 0.821 305 A HN 0.482 nan 8.150 nan 0.000 0.443 306 D N -0.504 119.927 120.400 0.051 0.000 2.097 306 D HA -0.179 4.460 4.640 -0.000 0.000 0.195 306 D C 2.123 178.414 176.300 -0.016 0.000 0.989 306 D CA 1.598 55.608 54.000 0.017 0.000 0.827 306 D CB -0.207 40.599 40.800 0.010 0.000 0.966 306 D HN 0.354 nan 8.370 nan 0.000 0.456 307 R N 0.720 121.197 120.500 -0.039 0.000 2.080 307 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 307 R C 2.236 178.488 176.300 -0.080 0.000 1.137 307 R CA 1.176 57.190 56.100 -0.143 0.000 0.943 307 R CB -0.577 29.571 30.300 -0.253 0.000 0.846 307 R HN -0.014 nan 8.270 nan 0.000 0.431 308 M N 0.729 120.379 119.600 0.084 0.000 2.267 308 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 308 M C 2.030 178.401 176.300 0.118 0.000 1.063 308 M CA 1.684 57.099 55.300 0.191 0.000 1.090 308 M CB -0.247 32.492 32.600 0.231 0.000 1.392 308 M HN 0.372 nan 8.290 nan 0.000 0.422 309 Q N -0.275 119.562 119.800 0.061 0.000 1.922 309 Q HA -0.217 4.122 4.340 -0.000 0.000 0.201 309 Q C 2.135 178.136 176.000 0.002 0.000 0.979 309 Q CA 1.792 57.618 55.803 0.038 0.000 0.841 309 Q CB -0.338 28.415 28.738 0.024 0.000 0.903 309 Q HN 0.464 nan 8.270 nan 0.000 0.431 310 K N 0.151 120.532 120.400 -0.032 0.000 2.077 310 K HA -0.307 4.012 4.320 -0.000 0.000 0.213 310 K C 1.982 178.534 176.600 -0.080 0.000 1.051 310 K CA 2.091 58.341 56.287 -0.063 0.000 0.929 310 K CB -0.135 32.314 32.500 -0.085 0.000 0.715 310 K HN 0.205 nan 8.250 nan 0.000 0.451 311 E N 0.445 120.588 120.200 -0.096 0.000 2.058 311 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 311 E C 1.896 178.477 176.600 -0.031 0.000 0.997 311 E CA 1.669 57.997 56.400 -0.119 0.000 0.801 311 E CB -0.031 29.569 29.700 -0.167 0.000 0.746 311 E HN 0.398 nan 8.360 nan 0.000 0.450 312 I N 0.030 120.621 120.570 0.035 0.000 2.353 312 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 312 I C 0.732 176.804 176.117 -0.076 0.000 1.119 312 I CA 0.714 62.029 61.300 0.025 0.000 1.417 312 I CB -0.179 37.878 38.000 0.096 0.000 1.078 312 I HN -0.055 nan 8.210 nan 0.000 0.421 313 T N 2.394 116.907 114.554 -0.069 0.000 3.462 313 T HA 0.384 4.734 4.350 -0.000 0.000 0.257 313 T C 0.598 175.238 174.700 -0.101 0.000 1.015 313 T CA 0.700 62.745 62.100 -0.092 0.000 1.135 313 T CB 0.006 68.835 68.868 -0.065 0.000 1.061 313 T HN 0.543 nan 8.240 nan 0.000 0.772 314 A N 2.034 124.774 122.820 -0.133 0.000 2.413 314 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 314 A C 0.954 178.418 177.584 -0.200 0.000 2.886 314 A CA -0.287 51.669 52.037 -0.134 0.000 1.562 314 A CB -0.500 18.434 19.000 -0.109 0.000 0.179 314 A HN 0.624 nan 8.150 nan 0.000 0.545 315 L N -0.873 120.165 121.223 -0.309 0.000 2.815 315 L HA 0.563 4.903 4.340 -0.000 0.000 0.241 315 L C 1.323 177.777 176.870 -0.693 0.000 1.047 315 L CA 0.572 55.053 54.840 -0.597 0.000 0.939 315 L CB 0.147 41.702 42.059 -0.839 0.000 1.490 315 L HN 0.394 nan 8.230 nan 0.000 0.510 316 A N 1.565 124.124 122.820 -0.435 0.000 2.327 316 A HA 0.431 4.751 4.320 -0.000 0.000 0.255 316 A C -2.155 175.376 177.584 -0.088 0.000 1.099 316 A CA -0.778 51.113 52.037 -0.244 0.000 0.801 316 A CB -0.781 17.822 19.000 -0.662 0.000 1.062 316 A HN -0.001 nan 8.150 nan 0.000 0.496 317 P HA 0.078 nan 4.420 nan 0.000 0.268 317 P C 0.599 177.889 177.300 -0.016 0.000 1.204 317 P CA 0.119 63.249 63.100 0.050 0.000 0.768 317 P CB 0.674 32.447 31.700 0.120 0.000 0.842 318 S N 1.838 117.532 115.700 -0.010 0.000 2.476 318 S HA -0.222 4.247 4.470 -0.000 0.000 0.270 318 S C 1.360 175.949 174.600 -0.018 0.000 1.029 318 S CA 2.264 60.453 58.200 -0.018 0.000 0.993 318 S CB -0.930 62.268 63.200 -0.004 0.000 0.751 318 S HN 0.810 nan 8.310 nan 0.000 0.505 319 T N -3.360 111.189 114.554 -0.008 0.000 3.004 319 T HA 0.397 4.747 4.350 -0.000 0.000 0.266 319 T C 0.354 175.052 174.700 -0.002 0.000 0.986 319 T CA -0.296 61.804 62.100 0.000 0.000 0.902 319 T CB -0.093 68.787 68.868 0.019 0.000 1.118 319 T HN 0.088 nan 8.240 nan 0.000 0.522 320 M N 3.052 122.635 119.600 -0.029 0.000 3.237 320 M HA 0.335 4.815 4.480 -0.000 0.000 0.266 320 M C 0.288 176.533 176.300 -0.092 0.000 1.456 320 M CA -0.253 55.031 55.300 -0.027 0.000 1.593 320 M CB -0.348 32.218 32.600 -0.057 0.000 1.129 320 M HN 0.096 nan 8.290 nan 0.000 0.547 321 K N 1.844 122.235 120.400 -0.014 0.000 2.484 321 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 321 K C -0.737 175.885 176.600 0.036 0.000 1.013 321 K CA 0.132 56.415 56.287 -0.007 0.000 1.029 321 K CB 0.436 32.945 32.500 0.016 0.000 0.902 321 K HN 0.363 nan 8.250 nan 0.000 0.481 322 I N 2.996 123.577 120.570 0.020 0.000 2.707 322 I HA 0.444 4.613 4.170 -0.000 0.000 0.309 322 I C -0.670 175.491 176.117 0.073 0.000 1.001 322 I CA -0.526 60.821 61.300 0.077 0.000 1.129 322 I CB 1.594 39.623 38.000 0.048 0.000 1.308 322 I HN 0.448 nan 8.210 nan 0.000 0.466 323 K N 3.979 124.436 120.400 0.095 0.000 2.587 323 K HA 0.487 4.807 4.320 -0.000 0.000 0.256 323 K C -2.048 174.601 176.600 0.082 0.000 0.974 323 K CA -0.233 56.098 56.287 0.074 0.000 0.855 323 K CB 0.880 33.416 32.500 0.062 0.000 1.292 323 K HN 0.491 nan 8.250 nan 0.000 0.444 324 I N 6.165 126.781 120.570 0.077 0.000 2.306 324 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 324 I C -0.112 176.046 176.117 0.067 0.000 1.036 324 I CA -0.717 60.632 61.300 0.081 0.000 1.221 324 I CB 0.486 38.542 38.000 0.093 0.000 1.385 324 I HN 0.520 nan 8.210 nan 0.000 0.472 325 I N 5.629 126.235 120.570 0.060 0.000 2.301 325 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 325 I C 0.773 176.920 176.117 0.049 0.000 1.046 325 I CA -0.332 60.999 61.300 0.050 0.000 1.282 325 I CB 1.004 39.031 38.000 0.044 0.000 1.409 325 I HN 0.548 nan 8.210 nan 0.000 0.484 326 A N 9.232 132.082 122.820 0.049 0.000 2.654 326 A HA 0.640 4.960 4.320 -0.000 0.000 0.345 326 A C -2.367 175.239 177.584 0.038 0.000 1.368 326 A CA -1.389 50.675 52.037 0.045 0.000 0.895 326 A CB -0.114 18.918 19.000 0.055 0.000 1.143 326 A HN 0.421 nan 8.150 nan 0.000 0.490 327 P HA 0.015 nan 4.420 nan 0.000 0.258 327 P C -1.678 175.640 177.300 0.029 0.000 1.172 327 P CA -0.685 62.436 63.100 0.036 0.000 0.762 327 P CB 0.560 32.284 31.700 0.041 0.000 0.764 328 P HA -0.221 nan 4.420 nan 0.000 0.217 328 P C 0.949 178.252 177.300 0.006 0.000 1.148 328 P CA 1.567 64.678 63.100 0.019 0.000 0.828 328 P CB -0.040 31.676 31.700 0.026 0.000 0.783 329 E N 1.468 121.682 120.200 0.023 0.000 2.512 329 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 329 E C 1.750 178.348 176.600 -0.003 0.000 1.083 329 E CA 0.111 56.526 56.400 0.025 0.000 0.873 329 E CB -0.909 28.846 29.700 0.092 0.000 0.897 329 E HN 0.397 nan 8.360 nan 0.000 0.514 330 R N 1.456 121.948 120.500 -0.014 0.000 2.174 330 R HA -0.254 4.086 4.340 -0.000 0.000 0.253 330 R C 1.917 178.198 176.300 -0.031 0.000 1.165 330 R CA 1.886 57.981 56.100 -0.009 0.000 0.984 330 R CB -0.632 29.660 30.300 -0.012 0.000 0.873 330 R HN 0.054 nan 8.270 nan 0.000 0.456 331 K N 0.671 120.989 120.400 -0.137 0.000 2.032 331 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 331 K C 1.458 178.038 176.600 -0.034 0.000 1.048 331 K CA 1.588 57.765 56.287 -0.183 0.000 0.927 331 K CB -0.298 31.948 32.500 -0.423 0.000 0.712 331 K HN 0.325 nan 8.250 nan 0.000 0.441 332 Y N 0.651 120.978 120.300 0.046 0.000 2.546 332 Y HA 0.131 4.681 4.550 -0.001 0.000 0.287 332 Y C 2.416 178.413 175.900 0.163 0.000 1.158 332 Y CA 0.333 58.494 58.100 0.102 0.000 1.307 332 Y CB -0.853 37.659 38.460 0.086 0.000 1.036 332 Y HN 0.144 nan 8.280 nan 0.000 0.532 333 S N 0.019 115.857 115.700 0.229 0.000 2.372 333 S HA -0.200 4.269 4.470 -0.000 0.000 0.227 333 S C 2.172 176.866 174.600 0.157 0.000 1.044 333 S CA 1.994 60.291 58.200 0.162 0.000 1.050 333 S CB -0.588 62.667 63.200 0.092 0.000 0.901 333 S HN 0.227 nan 8.310 nan 0.000 0.447 334 V N -0.483 119.527 119.914 0.160 0.000 2.407 334 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 334 V C 1.919 178.091 176.094 0.131 0.000 1.055 334 V CA 1.966 64.340 62.300 0.123 0.000 1.049 334 V CB -0.846 31.050 31.823 0.121 0.000 0.662 334 V HN 0.755 nan 8.190 nan 0.000 0.455 335 W N 0.270 121.604 121.300 0.057 0.000 2.494 335 W HA 0.049 4.709 4.660 -0.000 0.000 0.286 335 W C 2.178 178.704 176.519 0.012 0.000 1.218 335 W CA 0.937 58.301 57.345 0.032 0.000 1.313 335 W CB -0.054 29.426 29.460 0.034 0.000 1.105 335 W HN 0.146 nan 8.180 nan 0.000 0.561 336 I N 0.446 121.126 120.570 0.183 0.000 2.208 336 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 336 I C 2.608 178.672 176.117 -0.089 0.000 1.097 336 I CA 1.612 62.942 61.300 0.050 0.000 1.363 336 I CB -1.261 36.829 38.000 0.150 0.000 1.051 336 I HN 0.141 nan 8.210 nan 0.000 0.413 337 G N 0.544 109.323 108.800 -0.034 0.000 2.440 337 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 337 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 337 G C 1.667 176.469 174.900 -0.163 0.000 1.154 337 G CA 0.904 45.981 45.100 -0.038 0.000 0.767 337 G HN 0.500 nan 8.290 nan 0.000 0.552 338 G N 1.148 109.801 108.800 -0.245 0.000 2.464 338 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 338 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 338 G C 2.253 176.830 174.900 -0.540 0.000 1.218 338 G CA 2.333 47.205 45.100 -0.380 0.000 0.794 338 G HN 0.721 nan 8.290 nan 0.000 0.542 339 S N 1.104 116.354 115.700 -0.749 0.000 2.390 339 S HA -0.250 4.220 4.470 -0.000 0.000 0.234 339 S C 2.334 176.692 174.600 -0.402 0.000 1.063 339 S CA 1.824 59.621 58.200 -0.670 0.000 1.108 339 S CB -0.629 62.025 63.200 -0.911 0.000 0.975 339 S HN 0.363 nan 8.310 nan 0.000 0.442 340 I N 0.989 121.356 120.570 -0.338 0.000 2.202 340 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 340 I C 2.604 178.510 176.117 -0.352 0.000 1.091 340 I CA 1.086 62.229 61.300 -0.262 0.000 1.368 340 I CB -0.489 37.397 38.000 -0.190 0.000 1.058 340 I HN 0.247 nan 8.210 nan 0.000 0.410 341 L N 1.396 122.333 121.223 -0.477 0.000 2.043 341 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 341 L C 2.534 178.723 176.870 -1.135 0.000 1.075 341 L CA 2.240 56.643 54.840 -0.728 0.000 0.752 341 L CB -0.697 40.905 42.059 -0.761 0.000 0.891 341 L HN 0.223 nan 8.230 nan 0.000 0.432 342 A N -2.096 120.118 122.820 -1.009 0.000 2.067 342 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 342 A C 2.252 179.706 177.584 -0.216 0.000 1.158 342 A CA 1.649 53.209 52.037 -0.795 0.000 0.661 342 A CB -0.591 18.189 19.000 -0.367 0.000 0.801 342 A HN 0.520 nan 8.150 nan 0.000 0.452 343 S N -0.415 115.161 115.700 -0.207 0.000 2.558 343 S HA 0.228 4.698 4.470 -0.000 0.000 0.217 343 S C 0.503 175.070 174.600 -0.055 0.000 0.975 343 S CA -0.272 57.891 58.200 -0.063 0.000 0.912 343 S CB -0.275 62.884 63.200 -0.068 0.000 0.776 343 S HN 0.470 nan 8.310 nan 0.000 0.526 344 L N 2.460 123.602 121.223 -0.134 0.000 2.477 344 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 344 L C 1.261 178.146 176.870 0.025 0.000 1.157 344 L CA -0.367 54.427 54.840 -0.077 0.000 0.889 344 L CB 0.564 42.544 42.059 -0.132 0.000 1.158 344 L HN 0.175 nan 8.230 nan 0.000 0.473 345 S N 0.559 116.268 115.700 0.016 0.000 2.440 345 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 345 S C 1.881 176.507 174.600 0.043 0.000 1.014 345 S CA 1.720 59.941 58.200 0.035 0.000 0.980 345 S CB -0.392 62.815 63.200 0.012 0.000 0.775 345 S HN 0.931 nan 8.310 nan 0.000 0.499 346 T N 0.313 114.885 114.554 0.030 0.000 2.701 346 T HA -0.051 4.298 4.350 -0.000 0.000 0.263 346 T C 1.433 176.164 174.700 0.051 0.000 1.040 346 T CA 0.808 62.923 62.100 0.024 0.000 1.147 346 T CB -0.914 67.954 68.868 -0.001 0.000 0.865 346 T HN 0.303 nan 8.240 nan 0.000 0.426 347 F N 2.758 122.629 119.950 -0.133 0.000 2.549 347 F HA -0.071 4.456 4.527 -0.001 0.000 0.295 347 F C 2.205 177.914 175.800 -0.151 0.000 1.124 347 F CA 0.601 58.456 58.000 -0.242 0.000 1.482 347 F CB -0.521 38.249 39.000 -0.382 0.000 1.108 347 F HN 0.119 nan 8.300 nan 0.000 0.602 348 Q N 0.011 119.871 119.800 0.099 0.000 2.436 348 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 348 Q C 1.877 177.928 176.000 0.085 0.000 0.965 348 Q CA 0.782 56.719 55.803 0.224 0.000 0.910 348 Q CB -0.450 28.392 28.738 0.174 0.000 0.980 348 Q HN 0.599 nan 8.270 nan 0.000 0.491 349 Q N -1.307 118.455 119.800 -0.062 0.000 2.280 349 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 349 Q C 1.123 177.003 176.000 -0.199 0.000 0.890 349 Q CA 0.233 55.986 55.803 -0.083 0.000 0.947 349 Q CB 0.330 29.034 28.738 -0.057 0.000 1.081 349 Q HN 0.200 nan 8.270 nan 0.000 0.502 350 M N -0.990 118.314 119.600 -0.493 0.000 2.615 350 M HA 0.195 4.674 4.480 -0.000 0.000 0.262 350 M C -0.079 175.777 176.300 -0.740 0.000 1.198 350 M CA 0.023 54.860 55.300 -0.770 0.000 1.165 350 M CB -0.417 31.303 32.600 -1.467 0.000 1.310 350 M HN 0.110 nan 8.290 nan 0.000 0.494 351 W N 1.920 122.820 121.300 -0.666 0.000 2.226 351 W HA 0.078 4.739 4.660 0.000 0.000 0.352 351 W C 0.266 176.801 176.519 0.027 0.000 1.277 351 W CA -0.223 56.997 57.345 -0.209 0.000 1.305 351 W CB 0.008 29.415 29.460 -0.089 0.000 1.193 351 W HN -0.009 nan 8.180 nan 0.000 0.596 352 I N 2.523 123.383 120.570 0.482 0.000 2.325 352 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 352 I C 0.381 176.746 176.117 0.413 0.000 1.019 352 I CA -0.520 61.017 61.300 0.395 0.000 1.302 352 I CB 0.495 38.766 38.000 0.452 0.000 1.401 352 I HN 0.266 nan 8.210 nan 0.000 0.485 353 T N 4.750 119.430 114.554 0.209 0.000 2.904 353 T HA 0.074 4.424 4.350 -0.000 0.000 0.290 353 T C 1.092 175.708 174.700 -0.139 0.000 1.018 353 T CA -0.626 61.526 62.100 0.086 0.000 1.075 353 T CB 1.605 70.479 68.868 0.010 0.000 0.986 353 T HN 0.508 nan 8.240 nan 0.000 0.523 354 K N 1.299 121.545 120.400 -0.256 0.000 2.113 354 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 354 K C 2.270 178.671 176.600 -0.331 0.000 1.047 354 K CA 1.617 57.559 56.287 -0.575 0.000 0.928 354 K CB -0.291 32.076 32.500 -0.222 0.000 0.716 354 K HN 0.668 nan 8.250 nan 0.000 0.446 355 Q N 0.527 120.224 119.800 -0.172 0.000 2.002 355 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 355 Q C 1.786 177.716 176.000 -0.118 0.000 0.988 355 Q CA 2.176 57.910 55.803 -0.115 0.000 0.843 355 Q CB -0.169 28.524 28.738 -0.074 0.000 0.908 355 Q HN 0.475 nan 8.270 nan 0.000 0.420 356 E N -0.624 119.520 120.200 -0.092 0.000 2.169 356 E HA -0.276 4.073 4.350 -0.000 0.000 0.202 356 E C 1.760 178.306 176.600 -0.089 0.000 1.016 356 E CA 1.654 58.018 56.400 -0.061 0.000 0.817 356 E CB -0.336 29.367 29.700 0.005 0.000 0.736 356 E HN 0.470 nan 8.360 nan 0.000 0.462 357 Y N 1.818 121.935 120.300 -0.304 0.000 2.163 357 Y HA -0.178 4.372 4.550 -0.001 0.000 0.288 357 Y C 1.718 177.502 175.900 -0.193 0.000 1.136 357 Y CA 1.712 59.631 58.100 -0.302 0.000 1.147 357 Y CB 0.062 38.098 38.460 -0.706 0.000 0.987 357 Y HN -0.065 nan 8.280 nan 0.000 0.509 358 D N -0.042 120.195 120.400 -0.271 0.000 2.269 358 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 358 D C 1.815 177.983 176.300 -0.219 0.000 0.963 358 D CA 1.189 55.039 54.000 -0.251 0.000 0.864 358 D CB -0.066 40.671 40.800 -0.104 0.000 0.936 358 D HN 0.589 nan 8.370 nan 0.000 0.505 359 E N 0.440 120.534 120.200 -0.177 0.000 2.021 359 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 359 E C 1.834 178.341 176.600 -0.155 0.000 0.980 359 E CA 0.968 57.287 56.400 -0.135 0.000 0.803 359 E CB 0.109 29.754 29.700 -0.092 0.000 0.766 359 E HN 0.159 nan 8.360 nan 0.000 0.449 360 A N 0.338 123.058 122.820 -0.166 0.000 2.140 360 A HA 0.416 4.735 4.320 -0.000 0.000 0.209 360 A C 0.985 178.466 177.584 -0.171 0.000 1.181 360 A CA 0.778 52.737 52.037 -0.129 0.000 0.824 360 A CB 0.220 19.181 19.000 -0.065 0.000 0.879 360 A HN 0.324 nan 8.150 nan 0.000 0.480 361 G N -0.806 107.794 108.800 -0.333 0.000 2.795 361 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.664 361 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.664 361 G C -1.581 173.293 174.900 -0.042 0.000 1.381 361 G CA -0.279 44.593 45.100 -0.379 0.000 0.853 361 G HN 0.058 nan 8.290 nan 0.000 0.545 362 P HA -0.012 nan 4.420 nan 0.000 0.219 362 P C 1.826 179.219 177.300 0.155 0.000 1.146 362 P CA 1.877 65.142 63.100 0.276 0.000 0.808 362 P CB -0.031 31.812 31.700 0.238 0.000 0.779 363 S N -0.859 114.893 115.700 0.086 0.000 2.595 363 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 363 S C 1.653 176.290 174.600 0.062 0.000 0.974 363 S CA 0.276 58.512 58.200 0.059 0.000 0.942 363 S CB -1.103 62.117 63.200 0.033 0.000 0.766 363 S HN 0.209 nan 8.310 nan 0.000 0.536 364 I N 1.265 121.886 120.570 0.085 0.000 3.001 364 I HA 0.004 4.174 4.170 -0.000 0.000 0.268 364 I C 1.150 177.327 176.117 0.100 0.000 1.267 364 I CA 0.184 61.539 61.300 0.091 0.000 1.472 364 I CB 0.068 38.133 38.000 0.107 0.000 1.089 364 I HN 0.163 nan 8.210 nan 0.000 0.468 365 V N 0.000 119.974 119.914 0.100 0.000 2.409 365 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 365 V CA 0.000 62.336 62.300 0.060 0.000 1.235 365 V CB 0.000 31.856 31.823 0.056 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556