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_J 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 0.000 174.788 174.700 0.146 0.000 1.109 1 T CA 0.000 62.156 62.100 0.094 0.000 1.349 1 T CB 0.000 68.954 68.868 0.144 0.000 0.612 2 A N 0.905 123.764 122.820 0.066 0.000 2.330 2 A HA 0.920 5.240 4.320 -0.001 0.000 0.329 2 A C -1.137 176.478 177.584 0.052 0.000 1.135 2 A CA -0.709 51.337 52.037 0.016 0.000 0.817 2 A CB 0.879 19.826 19.000 -0.090 0.000 1.269 2 A HN 0.779 nan 8.150 nan 0.000 0.469 3 L N 0.799 122.043 121.223 0.035 0.000 2.342 3 L HA 0.675 5.014 4.340 -0.001 0.000 0.271 3 L C -0.939 176.007 176.870 0.126 0.000 1.008 3 L CA -0.967 53.869 54.840 -0.007 0.000 0.818 3 L CB 1.991 43.976 42.059 -0.123 0.000 1.296 3 L HN 0.422 nan 8.230 nan 0.000 0.427 4 V N 0.924 120.929 119.914 0.153 0.000 2.604 4 V HA 0.427 4.546 4.120 -0.001 0.000 0.305 4 V C -0.832 175.446 176.094 0.307 0.000 1.043 4 V CA -0.590 61.751 62.300 0.069 0.000 0.888 4 V CB 2.056 33.629 31.823 -0.417 0.000 0.995 4 V HN 0.886 nan 8.190 nan 0.000 0.429 5 C N 3.689 123.113 119.300 0.206 0.000 2.789 5 C HA 0.416 4.875 4.460 -0.001 0.000 0.324 5 C C -0.632 174.463 174.990 0.176 0.000 1.042 5 C CA -0.750 58.399 59.018 0.218 0.000 1.396 5 C CB -0.047 27.758 27.740 0.108 0.000 1.870 5 C HN 0.975 nan 8.230 nan 0.000 0.470 6 D N 3.819 124.363 120.400 0.240 0.000 2.344 6 D HA 0.119 4.758 4.640 -0.001 0.000 0.253 6 D C 0.232 176.575 176.300 0.072 0.000 1.255 6 D CA 0.455 54.552 54.000 0.163 0.000 0.894 6 D CB 0.331 41.264 40.800 0.222 0.000 1.067 6 D HN 0.688 nan 8.370 nan 0.000 0.492 7 N N 2.884 121.630 118.700 0.076 0.000 2.415 7 N HA 0.331 5.071 4.740 -0.001 0.000 0.250 7 N C 0.442 175.954 175.510 0.003 0.000 1.127 7 N CA -0.551 52.521 53.050 0.036 0.000 0.945 7 N CB 1.078 39.638 38.487 0.122 0.000 1.196 7 N HN 0.404 nan 8.380 nan 0.000 0.499 8 G N 0.318 109.094 108.800 -0.041 0.000 2.557 8 G HA2 0.064 4.024 3.960 -0.001 0.000 0.292 8 G HA3 0.064 4.024 3.960 -0.001 0.000 0.292 8 G C 0.746 175.615 174.900 -0.053 0.000 1.237 8 G CA -0.588 44.488 45.100 -0.039 0.000 0.978 8 G HN 0.433 nan 8.290 nan 0.000 0.498 9 S N -0.579 115.079 115.700 -0.069 0.000 2.399 9 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 9 S C 1.990 176.551 174.600 -0.065 0.000 1.022 9 S CA 1.343 59.483 58.200 -0.100 0.000 0.983 9 S CB 0.037 63.133 63.200 -0.173 0.000 0.803 9 S HN 0.871 nan 8.310 nan 0.000 0.480 10 G N -0.430 108.331 108.800 -0.065 0.000 2.659 10 G HA2 0.469 4.428 3.960 -0.001 0.000 0.197 10 G HA3 0.469 4.428 3.960 -0.001 0.000 0.197 10 G C 0.056 174.965 174.900 0.016 0.000 1.099 10 G CA -0.245 44.857 45.100 0.003 0.000 0.759 10 G HN 0.311 nan 8.290 nan 0.000 0.715 11 L N 1.425 122.617 121.223 -0.052 0.000 2.410 11 L HA 0.647 4.987 4.340 -0.001 0.000 0.270 11 L C -1.246 175.530 176.870 -0.158 0.000 0.983 11 L CA -0.969 53.816 54.840 -0.090 0.000 0.822 11 L CB 2.986 45.010 42.059 -0.059 0.000 1.285 11 L HN -0.218 nan 8.230 nan 0.000 0.409 12 V N 2.884 122.591 119.914 -0.346 0.000 2.407 12 V HA 0.447 4.566 4.120 -0.001 0.000 0.291 12 V C -0.700 175.120 176.094 -0.457 0.000 1.018 12 V CA -0.749 61.263 62.300 -0.479 0.000 0.842 12 V CB 1.730 33.042 31.823 -0.852 0.000 0.996 12 V HN 0.619 nan 8.190 nan 0.000 0.426 13 K N 3.607 123.911 120.400 -0.161 0.000 2.345 13 K HA 0.945 5.264 4.320 -0.001 0.000 0.255 13 K C -0.568 175.995 176.600 -0.063 0.000 0.934 13 K CA -0.264 55.953 56.287 -0.117 0.000 0.801 13 K CB 2.376 34.853 32.500 -0.039 0.000 1.137 13 K HN 0.857 nan 8.250 nan 0.000 0.424 14 A N 1.111 123.832 122.820 -0.165 0.000 2.594 14 A HA 0.929 5.248 4.320 -0.001 0.000 0.295 14 A C -0.679 176.880 177.584 -0.040 0.000 1.071 14 A CA -0.144 51.942 52.037 0.082 0.000 0.685 14 A CB 1.789 20.837 19.000 0.080 0.000 1.285 14 A HN 0.798 nan 8.150 nan 0.000 0.405 15 G N -0.628 108.336 108.800 0.272 0.000 2.341 15 G HA2 0.532 4.491 3.960 -0.001 0.000 0.299 15 G HA3 0.532 4.491 3.960 -0.001 0.000 0.299 15 G C -1.710 173.355 174.900 0.274 0.000 1.274 15 G CA -0.720 44.468 45.100 0.146 0.000 0.853 15 G HN 0.705 nan 8.290 nan 0.000 0.493 16 F N 1.957 122.073 119.950 0.277 0.000 2.421 16 F HA 0.581 5.107 4.527 -0.001 0.000 0.358 16 F C 1.216 177.141 175.800 0.209 0.000 1.115 16 F CA 0.054 58.148 58.000 0.157 0.000 1.160 16 F CB 1.513 40.556 39.000 0.070 0.000 1.123 16 F HN 0.648 nan 8.300 nan 0.000 0.508 17 A N 3.045 126.009 122.820 0.240 0.000 2.550 17 A HA 0.374 4.693 4.320 -0.001 0.000 0.263 17 A C 1.223 178.897 177.584 0.150 0.000 1.065 17 A CA 1.167 53.277 52.037 0.121 0.000 0.786 17 A CB -0.945 18.111 19.000 0.093 0.000 0.985 17 A HN 1.274 nan 8.150 nan 0.000 0.518 18 G N 2.482 111.362 108.800 0.133 0.000 3.768 18 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.214 18 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.214 18 G C -0.125 174.845 174.900 0.117 0.000 1.058 18 G CA 0.263 45.427 45.100 0.105 0.000 0.890 18 G HN 1.002 nan 8.290 nan 0.000 0.393 19 D N 0.320 120.837 120.400 0.195 0.000 2.387 19 D HA 0.478 5.118 4.640 -0.001 0.000 0.251 19 D C 0.831 177.265 176.300 0.224 0.000 1.141 19 D CA -0.072 54.036 54.000 0.179 0.000 0.987 19 D CB 1.255 42.158 40.800 0.172 0.000 1.116 19 D HN -0.048 nan 8.370 nan 0.000 0.491 20 D N -0.478 120.016 120.400 0.157 0.000 2.194 20 D HA -0.043 4.596 4.640 -0.001 0.000 0.204 20 D C -0.352 176.069 176.300 0.202 0.000 0.964 20 D CA 0.367 54.461 54.000 0.156 0.000 0.846 20 D CB 0.196 41.049 40.800 0.088 0.000 0.962 20 D HN 0.459 nan 8.370 nan 0.000 0.490 21 A N 1.253 124.130 122.820 0.095 0.000 2.398 21 A HA 0.551 4.871 4.320 -0.001 0.000 0.301 21 A C -2.636 174.659 177.584 -0.480 0.000 1.041 21 A CA -1.262 50.691 52.037 -0.141 0.000 0.711 21 A CB 1.894 20.813 19.000 -0.134 0.000 1.240 21 A HN -0.031 nan 8.150 nan 0.000 0.420 22 P HA 0.128 nan 4.420 nan 0.000 0.269 22 P C 0.008 176.878 177.300 -0.718 0.000 1.215 22 P CA -0.069 62.140 63.100 -1.486 0.000 0.780 22 P CB 0.984 31.583 31.700 -1.834 0.000 0.898 23 R N 1.676 121.881 120.500 -0.492 0.000 2.039 23 R HA 0.209 4.549 4.340 -0.001 0.000 0.218 23 R C 0.871 177.092 176.300 -0.132 0.000 1.220 23 R CA 0.552 56.541 56.100 -0.185 0.000 0.993 23 R CB -1.224 29.080 30.300 0.007 0.000 0.881 23 R HN 0.561 nan 8.270 nan 0.000 0.450 24 A N 2.409 125.179 122.820 -0.083 0.000 2.404 24 A HA 0.441 4.760 4.320 -0.001 0.000 0.273 24 A C -0.359 177.274 177.584 0.082 0.000 1.144 24 A CA -0.172 51.907 52.037 0.071 0.000 0.806 24 A CB 0.446 19.551 19.000 0.175 0.000 1.080 24 A HN 0.092 nan 8.150 nan 0.000 0.509 25 V N 4.615 124.629 119.914 0.166 0.000 2.439 25 V HA 0.492 4.611 4.120 -0.001 0.000 0.277 25 V C -0.988 175.249 176.094 0.237 0.000 1.008 25 V CA -0.289 62.080 62.300 0.115 0.000 0.846 25 V CB -0.089 31.799 31.823 0.108 0.000 1.031 25 V HN 0.820 nan 8.190 nan 0.000 0.441 26 F N 3.856 123.836 119.950 0.050 0.000 2.599 26 F HA 0.933 5.460 4.527 -0.001 0.000 0.311 26 F C -2.901 172.924 175.800 0.042 0.000 1.076 26 F CA -3.311 54.722 58.000 0.055 0.000 0.937 26 F CB 1.602 40.657 39.000 0.092 0.000 1.282 26 F HN 0.178 nan 8.300 nan 0.000 0.460 27 P HA 0.037 nan 4.420 nan 0.000 0.268 27 P C -0.375 176.972 177.300 0.078 0.000 1.204 27 P CA -0.042 63.114 63.100 0.094 0.000 0.768 27 P CB 1.032 32.797 31.700 0.108 0.000 0.842 28 S N 3.170 118.887 115.700 0.029 0.000 3.864 28 S HA 0.158 4.628 4.470 -0.001 0.000 0.202 28 S C 0.840 175.406 174.600 -0.057 0.000 1.402 28 S CA -0.343 57.855 58.200 -0.003 0.000 1.072 28 S CB -1.390 61.822 63.200 0.019 0.000 1.383 28 S HN 0.346 nan 8.310 nan 0.000 0.458 29 I N -1.467 119.014 120.570 -0.149 0.000 2.441 29 I HA 0.586 4.756 4.170 -0.001 0.000 0.295 29 I C -0.559 175.429 176.117 -0.215 0.000 0.994 29 I CA -1.290 59.792 61.300 -0.363 0.000 1.144 29 I CB 1.532 39.249 38.000 -0.472 0.000 1.314 29 I HN -0.182 nan 8.210 nan 0.000 0.445 30 V N 4.881 124.662 119.914 -0.222 0.000 2.313 30 V HA 0.503 4.622 4.120 -0.001 0.000 0.278 30 V C 0.875 176.891 176.094 -0.129 0.000 1.017 30 V CA -0.340 61.869 62.300 -0.152 0.000 0.823 30 V CB 0.917 32.661 31.823 -0.131 0.000 1.010 30 V HN 0.983 nan 8.190 nan 0.000 0.443 31 G N 4.493 113.255 108.800 -0.063 0.000 2.562 31 G HA2 0.664 4.623 3.960 -0.001 0.000 0.275 31 G HA3 0.664 4.623 3.960 -0.001 0.000 0.275 31 G C -0.420 174.530 174.900 0.084 0.000 1.196 31 G CA -0.555 44.549 45.100 0.007 0.000 0.908 31 G HN 0.620 nan 8.290 nan 0.000 0.524 32 R N 0.530 121.085 120.500 0.092 0.000 2.535 32 R HA 0.296 4.635 4.340 -0.001 0.000 0.274 32 R C -2.770 173.584 176.300 0.091 0.000 1.090 32 R CA -1.462 54.696 56.100 0.096 0.000 0.930 32 R CB 3.107 33.415 30.300 0.013 0.000 1.223 32 R HN 0.408 nan 8.270 nan 0.000 0.441 33 P HA 0.047 nan 4.420 nan 0.000 0.268 33 P C -0.420 176.874 177.300 -0.010 0.000 1.205 33 P CA -0.058 63.087 63.100 0.076 0.000 0.771 33 P CB 0.899 32.686 31.700 0.145 0.000 0.858 34 R N 1.073 121.532 120.500 -0.068 0.000 2.317 34 R HA 0.145 4.485 4.340 -0.001 0.000 0.208 34 R C 0.109 176.184 176.300 -0.375 0.000 0.914 34 R CA 0.213 56.194 56.100 -0.199 0.000 1.060 34 R CB -0.087 30.073 30.300 -0.233 0.000 1.015 34 R HN 0.697 nan 8.270 nan 0.000 0.498 35 H N -0.976 118.099 119.070 0.008 0.000 3.112 35 H HA 0.106 4.661 4.556 -0.001 0.000 0.347 35 H C -0.911 174.425 175.328 0.013 0.000 1.188 35 H CA -0.878 55.174 56.048 0.007 0.000 1.240 35 H CB 1.383 31.146 29.762 0.001 0.000 1.920 35 H HN -0.201 nan 8.280 nan 0.000 0.535 36 Q N 2.026 121.920 119.800 0.157 0.000 2.388 36 Q HA 0.213 4.552 4.340 -0.001 0.000 0.246 36 Q C 0.060 176.100 176.000 0.066 0.000 1.246 36 Q CA 0.050 55.905 55.803 0.087 0.000 0.895 36 Q CB 0.404 29.178 28.738 0.060 0.000 1.510 36 Q HN 0.722 nan 8.270 nan 0.000 0.503 37 G N 0.226 109.067 108.800 0.068 0.000 2.533 37 G HA2 0.465 4.424 3.960 -0.001 0.000 0.304 37 G HA3 0.465 4.424 3.960 -0.001 0.000 0.304 37 G C -1.271 173.655 174.900 0.044 0.000 1.263 37 G CA -0.488 44.639 45.100 0.045 0.000 0.964 37 G HN 0.358 nan 8.290 nan 0.000 0.479 38 V N 2.142 122.075 119.914 0.031 0.000 2.432 38 V HA 0.516 4.635 4.120 -0.001 0.000 0.275 38 V C 0.044 176.159 176.094 0.034 0.000 1.043 38 V CA -0.750 61.570 62.300 0.033 0.000 0.925 38 V CB 1.021 32.858 31.823 0.023 0.000 0.985 38 V HN 0.677 nan 8.190 nan 0.000 0.466 39 M N 5.959 125.588 119.600 0.049 0.000 2.238 39 M HA 0.230 4.709 4.480 -0.001 0.000 0.347 39 M C 0.079 176.399 176.300 0.034 0.000 1.173 39 M CA 0.356 55.685 55.300 0.048 0.000 1.147 39 M CB 0.708 33.358 32.600 0.084 0.000 1.547 39 M HN 0.372 nan 8.290 nan 0.000 0.455 40 V N 3.877 123.806 119.914 0.026 0.000 2.415 40 V HA 0.269 4.388 4.120 -0.001 0.000 0.252 40 V C 1.254 177.361 176.094 0.022 0.000 1.043 40 V CA 0.972 63.283 62.300 0.019 0.000 1.149 40 V CB -1.397 30.433 31.823 0.013 0.000 1.143 40 V HN 1.135 nan 8.190 nan 0.000 0.478 41 G N 4.236 113.049 108.800 0.021 0.000 2.132 41 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.228 41 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.228 41 G C -0.191 174.723 174.900 0.024 0.000 1.000 41 G CA 0.012 45.124 45.100 0.020 0.000 0.693 41 G HN 0.438 nan 8.290 nan 0.000 0.515 42 M N -0.300 119.317 119.600 0.029 0.000 2.727 42 M HA 0.644 5.124 4.480 -0.001 0.000 0.300 42 M C 0.949 177.266 176.300 0.027 0.000 1.246 42 M CA -0.455 54.863 55.300 0.031 0.000 0.835 42 M CB 1.126 33.756 32.600 0.049 0.000 1.755 42 M HN 0.388 nan 8.290 nan 0.000 0.473 43 G N 0.392 109.203 108.800 0.017 0.000 2.544 43 G HA2 0.244 4.203 3.960 -0.001 0.000 0.242 43 G HA3 0.244 4.203 3.960 -0.001 0.000 0.242 43 G C 0.711 175.625 174.900 0.024 0.000 1.247 43 G CA -0.263 44.844 45.100 0.012 0.000 0.840 43 G HN 0.868 nan 8.290 nan 0.000 0.578 44 Q N 0.384 120.201 119.800 0.028 0.000 2.268 44 Q HA -0.135 4.204 4.340 -0.001 0.000 0.210 44 Q C 0.188 176.227 176.000 0.065 0.000 0.988 44 Q CA 1.247 57.082 55.803 0.053 0.000 0.883 44 Q CB -0.415 28.349 28.738 0.042 0.000 0.911 44 Q HN 0.549 nan 8.270 nan 0.000 0.430 45 K N 1.605 121.992 120.400 -0.022 0.000 7.314 45 K HA -0.140 4.179 4.320 -0.001 0.000 0.694 45 K C -0.131 176.356 176.600 -0.188 0.000 2.568 45 K CA 0.604 56.798 56.287 -0.156 0.000 1.889 45 K CB -0.243 32.061 32.500 -0.327 0.000 2.060 45 K HN 0.615 nan 8.250 nan 0.000 0.284 46 D N 0.736 121.016 120.400 -0.201 0.000 2.277 46 D HA -0.063 4.576 4.640 -0.001 0.000 0.208 46 D C 0.379 176.583 176.300 -0.160 0.000 0.962 46 D CA 1.268 55.188 54.000 -0.132 0.000 0.865 46 D CB 0.194 40.930 40.800 -0.107 0.000 0.939 46 D HN 0.490 nan 8.370 nan 0.000 0.510 47 S N -1.867 113.626 115.700 -0.346 0.000 2.611 47 S HA 0.557 5.026 4.470 -0.001 0.000 0.268 47 S C -1.667 172.519 174.600 -0.690 0.000 1.156 47 S CA -1.090 56.918 58.200 -0.320 0.000 0.817 47 S CB 1.046 64.133 63.200 -0.188 0.000 1.122 47 S HN 0.098 nan 8.310 nan 0.000 0.466 48 Y N -0.230 120.002 120.300 -0.113 0.000 2.421 48 Y HA 0.653 5.203 4.550 -0.001 0.000 0.339 48 Y C -0.496 175.283 175.900 -0.201 0.000 0.996 48 Y CA -0.875 57.144 58.100 -0.134 0.000 1.046 48 Y CB 2.196 40.590 38.460 -0.109 0.000 1.226 48 Y HN 0.683 nan 8.280 nan 0.000 0.445 49 V N 2.617 122.385 119.914 -0.242 0.000 2.667 49 V HA 0.790 4.909 4.120 -0.001 0.000 0.308 49 V C 0.707 176.481 176.094 -0.534 0.000 1.048 49 V CA -0.101 61.958 62.300 -0.401 0.000 0.928 49 V CB 1.055 32.565 31.823 -0.520 0.000 1.004 49 V HN 1.079 nan 8.190 nan 0.000 0.444 50 G N 3.522 112.189 108.800 -0.223 0.000 2.620 50 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.315 50 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.315 50 G C 0.852 175.753 174.900 0.002 0.000 1.179 50 G CA 0.839 45.952 45.100 0.022 0.000 0.971 50 G HN 0.887 nan 8.290 nan 0.000 0.544 51 D N 1.560 121.972 120.400 0.020 0.000 2.084 51 D HA -0.079 4.560 4.640 -0.001 0.000 0.196 51 D C 2.141 178.455 176.300 0.024 0.000 0.985 51 D CA 2.003 56.033 54.000 0.051 0.000 0.826 51 D CB -0.647 40.205 40.800 0.087 0.000 0.978 51 D HN 0.799 nan 8.370 nan 0.000 0.456 52 E N 1.437 121.656 120.200 0.032 0.000 2.208 52 E HA 0.016 4.366 4.350 -0.001 0.000 0.193 52 E C 2.246 178.864 176.600 0.031 0.000 0.988 52 E CA 0.829 57.262 56.400 0.055 0.000 0.828 52 E CB -0.238 29.549 29.700 0.145 0.000 0.763 52 E HN 0.301 nan 8.360 nan 0.000 0.478 53 A N 1.292 124.132 122.820 0.032 0.000 1.883 53 A HA -0.305 4.015 4.320 -0.001 0.000 0.217 53 A C 2.313 179.858 177.584 -0.065 0.000 1.186 53 A CA 1.927 53.962 52.037 -0.004 0.000 0.624 53 A CB -0.691 18.279 19.000 -0.050 0.000 0.822 53 A HN 0.321 nan 8.150 nan 0.000 0.444 54 Q N 0.756 120.530 119.800 -0.043 0.000 2.020 54 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 54 Q C 2.283 178.259 176.000 -0.041 0.000 0.982 54 Q CA 2.949 58.733 55.803 -0.032 0.000 0.838 54 Q CB -0.470 28.270 28.738 0.004 0.000 0.899 54 Q HN 0.729 nan 8.270 nan 0.000 0.423 55 S N -0.369 115.307 115.700 -0.039 0.000 2.368 55 S HA -0.085 4.384 4.470 -0.001 0.000 0.224 55 S C 1.425 175.971 174.600 -0.090 0.000 1.029 55 S CA 1.069 59.242 58.200 -0.046 0.000 0.988 55 S CB -0.262 62.921 63.200 -0.029 0.000 0.838 55 S HN 0.387 nan 8.310 nan 0.000 0.462 56 K N 1.541 121.845 120.400 -0.160 0.000 2.504 56 K HA 0.171 4.490 4.320 -0.001 0.000 0.199 56 K C 1.914 178.372 176.600 -0.236 0.000 1.028 56 K CA 0.038 56.174 56.287 -0.252 0.000 1.164 56 K CB -0.005 32.201 32.500 -0.491 0.000 0.877 56 K HN 0.588 nan 8.250 nan 0.000 0.508 57 R N 0.116 120.526 120.500 -0.150 0.000 2.170 57 R HA -0.116 4.224 4.340 -0.001 0.000 0.242 57 R C 1.957 178.204 176.300 -0.088 0.000 1.145 57 R CA 1.701 57.733 56.100 -0.112 0.000 0.984 57 R CB -0.810 29.448 30.300 -0.070 0.000 0.869 57 R HN 0.155 nan 8.270 nan 0.000 0.455 58 G N 1.702 110.456 108.800 -0.077 0.000 2.414 58 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.215 58 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.215 58 G C 1.288 176.157 174.900 -0.053 0.000 1.188 58 G CA 0.593 45.664 45.100 -0.049 0.000 0.783 58 G HN 0.349 nan 8.290 nan 0.000 0.537 59 I N 0.211 120.737 120.570 -0.074 0.000 3.616 59 I HA 0.288 4.457 4.170 -0.001 0.000 0.306 59 I C -0.407 175.658 176.117 -0.086 0.000 1.232 59 I CA -0.153 61.109 61.300 -0.062 0.000 1.182 59 I CB -0.174 37.793 38.000 -0.055 0.000 1.007 59 I HN -0.051 nan 8.210 nan 0.000 0.479 60 L N -0.874 120.296 121.223 -0.089 0.000 2.322 60 L HA 0.539 4.879 4.340 -0.001 0.000 0.252 60 L C -0.423 176.411 176.870 -0.061 0.000 1.055 60 L CA -0.391 54.400 54.840 -0.081 0.000 0.849 60 L CB 2.235 44.224 42.059 -0.116 0.000 1.446 60 L HN -0.215 nan 8.230 nan 0.000 0.416 61 T N 1.599 116.125 114.554 -0.047 0.000 2.848 61 T HA 0.665 5.014 4.350 -0.001 0.000 0.285 61 T C -0.848 173.817 174.700 -0.058 0.000 0.995 61 T CA -0.400 61.673 62.100 -0.046 0.000 0.970 61 T CB 1.063 69.908 68.868 -0.038 0.000 0.976 61 T HN 0.257 nan 8.240 nan 0.000 0.441 62 L N 3.069 124.244 121.223 -0.081 0.000 2.287 62 L HA 0.567 4.906 4.340 -0.001 0.000 0.287 62 L C 0.231 177.000 176.870 -0.167 0.000 1.022 62 L CA -0.766 53.980 54.840 -0.157 0.000 0.814 62 L CB 1.325 43.256 42.059 -0.213 0.000 1.217 62 L HN 0.371 nan 8.230 nan 0.000 0.420 63 K N 2.718 123.004 120.400 -0.190 0.000 2.207 63 K HA 0.442 4.762 4.320 -0.001 0.000 0.255 63 K C -1.507 174.921 176.600 -0.287 0.000 0.941 63 K CA -0.684 55.521 56.287 -0.138 0.000 0.825 63 K CB 1.441 33.897 32.500 -0.074 0.000 1.119 63 K HN 0.285 nan 8.250 nan 0.000 0.430 64 Y N 3.572 123.824 120.300 -0.081 0.000 2.326 64 Y HA 0.216 4.766 4.550 -0.001 0.000 0.337 64 Y C -1.404 174.418 175.900 -0.129 0.000 1.023 64 Y CA -2.136 55.903 58.100 -0.102 0.000 1.143 64 Y CB 1.209 39.605 38.460 -0.108 0.000 1.183 64 Y HN 0.516 nan 8.280 nan 0.000 0.485 65 P HA 0.078 nan 4.420 nan 0.000 0.245 65 P C -0.283 176.911 177.300 -0.176 0.000 1.212 65 P CA 1.029 64.041 63.100 -0.145 0.000 0.774 65 P CB 0.686 32.245 31.700 -0.235 0.000 0.999 66 I N 0.047 120.554 120.570 -0.104 0.000 2.499 66 I HA 0.320 4.490 4.170 -0.001 0.000 0.288 66 I C -0.311 175.739 176.117 -0.111 0.000 1.048 66 I CA -0.701 60.526 61.300 -0.122 0.000 1.062 66 I CB 2.656 40.591 38.000 -0.109 0.000 1.238 66 I HN -0.269 nan 8.210 nan 0.000 0.426 67 E N 4.869 124.999 120.200 -0.116 0.000 2.234 67 E HA 0.415 4.764 4.350 -0.001 0.000 0.266 67 E C -0.477 176.062 176.600 -0.102 0.000 0.877 67 E CA -0.678 55.614 56.400 -0.181 0.000 0.758 67 E CB 1.144 30.774 29.700 -0.116 0.000 1.170 67 E HN 0.540 nan 8.360 nan 0.000 0.415 68 H N 1.730 120.751 119.070 -0.081 0.000 2.971 68 H HA -0.268 4.287 4.556 -0.001 0.000 0.281 68 H C 1.012 176.309 175.328 -0.050 0.000 1.131 68 H CA 1.597 57.598 56.048 -0.078 0.000 1.166 68 H CB -1.117 28.602 29.762 -0.072 0.000 1.311 68 H HN 1.029 nan 8.280 nan 0.000 0.349 69 G N -0.656 108.175 108.800 0.051 0.000 2.259 69 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 69 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 69 G C 0.278 175.214 174.900 0.060 0.000 1.001 69 G CA 0.030 45.177 45.100 0.077 0.000 0.627 69 G HN 0.390 nan 8.290 nan 0.000 0.501 70 I N 1.737 122.332 120.570 0.041 0.000 2.371 70 I HA 0.457 4.626 4.170 -0.001 0.000 0.290 70 I C 0.916 176.992 176.117 -0.068 0.000 1.028 70 I CA -1.609 59.703 61.300 0.021 0.000 1.345 70 I CB 0.443 38.462 38.000 0.033 0.000 1.407 70 I HN 0.088 nan 8.210 nan 0.000 0.501 71 I N 6.595 127.083 120.570 -0.137 0.000 2.578 71 I HA -0.044 4.125 4.170 -0.001 0.000 0.286 71 I C 1.544 177.386 176.117 -0.458 0.000 1.126 71 I CA 0.183 61.238 61.300 -0.408 0.000 1.380 71 I CB 0.450 38.010 38.000 -0.734 0.000 1.408 71 I HN 0.767 nan 8.210 nan 0.000 0.532 72 T N 1.973 116.318 114.554 -0.349 0.000 2.925 72 T HA 0.007 4.356 4.350 -0.001 0.000 0.245 72 T C 0.899 175.446 174.700 -0.256 0.000 1.025 72 T CA 0.029 62.004 62.100 -0.208 0.000 1.149 72 T CB -0.066 68.744 68.868 -0.096 0.000 0.866 72 T HN 0.453 nan 8.240 nan 0.000 0.437 73 N N -0.298 118.221 118.700 -0.302 0.000 2.456 73 N HA 0.220 4.960 4.740 -0.001 0.000 0.288 73 N C -0.881 174.379 175.510 -0.415 0.000 1.059 73 N CA -0.931 51.987 53.050 -0.219 0.000 0.946 73 N CB 1.094 39.504 38.487 -0.128 0.000 1.150 73 N HN 0.393 nan 8.380 nan 0.000 0.479 74 W N 0.836 122.117 121.300 -0.032 0.000 3.013 74 W HA 0.214 4.874 4.660 -0.001 0.000 0.280 74 W C 1.214 177.701 176.519 -0.053 0.000 1.249 74 W CA -0.289 57.035 57.345 -0.036 0.000 1.577 74 W CB 0.646 30.127 29.460 0.034 0.000 1.057 74 W HN 0.501 nan 8.180 nan 0.000 0.613 75 D N 0.370 120.843 120.400 0.122 0.000 2.120 75 D HA -0.143 4.496 4.640 -0.001 0.000 0.202 75 D C 1.421 177.705 176.300 -0.027 0.000 0.972 75 D CA 1.408 55.447 54.000 0.065 0.000 0.837 75 D CB -0.435 40.394 40.800 0.048 0.000 0.989 75 D HN 0.021 nan 8.370 nan 0.000 0.469 76 D N 0.101 120.448 120.400 -0.088 0.000 2.218 76 D HA -0.109 4.530 4.640 -0.001 0.000 0.204 76 D C 2.031 178.180 176.300 -0.251 0.000 0.976 76 D CA 0.372 54.287 54.000 -0.142 0.000 0.853 76 D CB -0.107 40.611 40.800 -0.137 0.000 0.939 76 D HN 0.097 nan 8.370 nan 0.000 0.481 77 M N 0.664 120.022 119.600 -0.403 0.000 2.080 77 M HA -0.132 4.347 4.480 -0.001 0.000 0.260 77 M C 1.889 177.673 176.300 -0.860 0.000 1.068 77 M CA 1.354 56.172 55.300 -0.803 0.000 1.109 77 M CB -0.640 31.288 32.600 -1.121 0.000 1.342 77 M HN 0.096 nan 8.290 nan 0.000 0.405 78 E N -0.248 119.777 120.200 -0.292 0.000 2.097 78 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 78 E C 1.977 178.764 176.600 0.312 0.000 1.000 78 E CA 1.292 57.852 56.400 0.266 0.000 0.804 78 E CB -0.169 29.746 29.700 0.358 0.000 0.740 78 E HN 0.539 nan 8.360 nan 0.000 0.454 79 K N 0.409 120.868 120.400 0.100 0.000 2.097 79 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 79 K C 2.187 178.847 176.600 0.099 0.000 1.049 79 K CA 0.945 57.283 56.287 0.085 0.000 0.933 79 K CB -0.096 32.383 32.500 -0.035 0.000 0.717 79 K HN 0.162 nan 8.250 nan 0.000 0.442 80 I N -0.233 120.335 120.570 -0.002 0.000 2.163 80 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 80 I C 2.037 178.271 176.117 0.195 0.000 1.081 80 I CA 1.063 62.425 61.300 0.103 0.000 1.353 80 I CB -0.320 37.653 38.000 -0.046 0.000 1.054 80 I HN 0.298 nan 8.210 nan 0.000 0.407 81 W N 0.610 121.930 121.300 0.033 0.000 2.374 81 W HA -0.173 4.487 4.660 -0.001 0.000 0.288 81 W C 2.508 178.697 176.519 -0.549 0.000 1.218 81 W CA 1.207 58.352 57.345 -0.333 0.000 1.245 81 W CB -1.426 27.827 29.460 -0.345 0.000 1.126 81 W HN 0.360 nan 8.180 nan 0.000 0.545 82 H N -1.709 117.442 119.070 0.136 0.000 2.326 82 H HA -0.182 4.373 4.556 -0.001 0.000 0.301 82 H C 2.206 177.651 175.328 0.196 0.000 1.081 82 H CA 2.245 58.499 56.048 0.343 0.000 1.334 82 H CB -0.172 29.823 29.762 0.389 0.000 1.385 82 H HN 0.012 nan 8.280 nan 0.000 0.504 83 H N -0.388 118.779 119.070 0.161 0.000 2.456 83 H HA -0.090 4.465 4.556 -0.001 0.000 0.296 83 H C 1.837 177.044 175.328 -0.203 0.000 1.079 83 H CA 1.854 57.864 56.048 -0.064 0.000 1.322 83 H CB -0.051 29.562 29.762 -0.248 0.000 1.388 83 H HN 0.319 nan 8.280 nan 0.000 0.538 84 T N 0.212 114.683 114.554 -0.138 0.000 2.545 84 T HA -0.171 4.179 4.350 -0.001 0.000 0.261 84 T C 1.560 176.137 174.700 -0.204 0.000 1.097 84 T CA 1.778 63.752 62.100 -0.209 0.000 1.189 84 T CB -0.652 67.968 68.868 -0.412 0.000 0.863 84 T HN 0.178 nan 8.240 nan 0.000 0.405 85 F N 0.693 120.645 119.950 0.002 0.000 2.031 85 F HA 0.060 4.586 4.527 -0.001 0.000 0.295 85 F C 2.275 178.034 175.800 -0.068 0.000 1.133 85 F CA 0.574 58.504 58.000 -0.117 0.000 1.188 85 F CB -1.436 37.408 39.000 -0.259 0.000 0.974 85 F HN 0.180 nan 8.300 nan 0.000 0.473 86 Y N -0.235 120.195 120.300 0.216 0.000 2.578 86 Y HA 0.029 4.578 4.550 -0.001 0.000 0.297 86 Y C 1.317 177.254 175.900 0.061 0.000 1.176 86 Y CA 0.513 58.722 58.100 0.181 0.000 1.315 86 Y CB -0.849 37.795 38.460 0.306 0.000 1.031 86 Y HN 0.201 nan 8.280 nan 0.000 0.524 87 N N -1.639 117.088 118.700 0.045 0.000 2.804 87 N HA -0.031 4.708 4.740 -0.001 0.000 0.250 87 N C 1.420 176.782 175.510 -0.247 0.000 1.024 87 N CA 0.148 53.090 53.050 -0.180 0.000 0.995 87 N CB 0.247 38.428 38.487 -0.511 0.000 1.690 87 N HN -0.071 nan 8.380 nan 0.000 0.515 88 E N 1.403 121.389 120.200 -0.356 0.000 2.008 88 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 88 E C 1.820 178.376 176.600 -0.073 0.000 0.986 88 E CA 0.850 57.111 56.400 -0.231 0.000 0.807 88 E CB -0.296 29.252 29.700 -0.253 0.000 0.766 88 E HN 0.297 nan 8.360 nan 0.000 0.450 89 L N 0.552 121.751 121.223 -0.040 0.000 2.552 89 L HA 0.068 4.407 4.340 -0.001 0.000 0.227 89 L C 0.395 177.319 176.870 0.090 0.000 1.146 89 L CA 0.112 54.965 54.840 0.022 0.000 0.858 89 L CB -0.125 41.892 42.059 -0.069 0.000 0.969 89 L HN 0.073 nan 8.230 nan 0.000 0.451 90 R N -0.212 120.324 120.500 0.060 0.000 3.770 90 R HA -0.139 4.200 4.340 -0.001 0.000 0.305 90 R C -0.363 175.988 176.300 0.084 0.000 1.184 90 R CA 0.929 57.075 56.100 0.075 0.000 0.823 90 R CB -2.571 27.779 30.300 0.083 0.000 1.285 90 R HN 0.374 nan 8.270 nan 0.000 0.499 91 V N -4.145 115.801 119.914 0.054 0.000 3.046 91 V HA 0.964 5.083 4.120 -0.001 0.000 0.316 91 V C 0.079 176.077 176.094 -0.161 0.000 1.104 91 V CA -0.680 61.648 62.300 0.047 0.000 1.006 91 V CB 2.514 34.424 31.823 0.145 0.000 1.058 91 V HN 0.201 nan 8.190 nan 0.000 0.440 92 A N 2.440 125.168 122.820 -0.153 0.000 2.271 92 A HA 0.817 5.136 4.320 -0.001 0.000 0.317 92 A C -1.727 175.677 177.584 -0.301 0.000 1.245 92 A CA -1.799 50.055 52.037 -0.306 0.000 0.857 92 A CB 1.167 20.073 19.000 -0.157 0.000 1.175 92 A HN 0.741 nan 8.150 nan 0.000 0.512 93 P HA -0.245 nan 4.420 nan 0.000 0.216 93 P C 1.384 178.508 177.300 -0.292 0.000 1.153 93 P CA 1.678 64.442 63.100 -0.561 0.000 0.858 93 P CB 0.222 31.618 31.700 -0.506 0.000 0.789 94 E N 0.462 120.554 120.200 -0.179 0.000 2.401 94 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 94 E C 1.667 178.164 176.600 -0.172 0.000 1.023 94 E CA 1.253 57.582 56.400 -0.118 0.000 0.859 94 E CB -0.607 29.056 29.700 -0.061 0.000 0.780 94 E HN 0.250 nan 8.360 nan 0.000 0.523 95 E N 0.688 120.713 120.200 -0.292 0.000 2.274 95 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 95 E C -0.109 176.146 176.600 -0.575 0.000 0.996 95 E CA 0.681 56.798 56.400 -0.472 0.000 0.840 95 E CB 0.138 29.450 29.700 -0.647 0.000 0.772 95 E HN 0.306 nan 8.360 nan 0.000 0.491 96 H N -0.498 118.489 119.070 -0.138 0.000 2.609 96 H HA 0.337 4.892 4.556 -0.001 0.000 0.344 96 H C -2.406 172.839 175.328 -0.138 0.000 1.040 96 H CA -2.725 53.241 56.048 -0.137 0.000 1.216 96 H CB 1.368 31.031 29.762 -0.165 0.000 1.529 96 H HN -0.054 nan 8.280 nan 0.000 0.519 97 P HA -0.020 nan 4.420 nan 0.000 0.266 97 P C -0.078 177.277 177.300 0.091 0.000 1.195 97 P CA 0.430 63.483 63.100 -0.079 0.000 0.768 97 P CB 0.641 32.016 31.700 -0.542 0.000 0.838 98 T N 0.985 115.688 114.554 0.249 0.000 2.907 98 T HA 0.754 5.103 4.350 -0.001 0.000 0.292 98 T C -0.986 173.919 174.700 0.341 0.000 1.043 98 T CA -0.907 61.329 62.100 0.227 0.000 1.003 98 T CB 1.116 70.024 68.868 0.067 0.000 1.084 98 T HN 0.267 nan 8.240 nan 0.000 0.483 99 L N 1.792 123.143 121.223 0.214 0.000 2.401 99 L HA 0.808 5.147 4.340 -0.001 0.000 0.266 99 L C -1.984 174.900 176.870 0.023 0.000 0.991 99 L CA -1.071 53.818 54.840 0.082 0.000 0.818 99 L CB 1.694 43.780 42.059 0.044 0.000 1.321 99 L HN 0.716 nan 8.230 nan 0.000 0.413 100 L N 2.568 123.781 121.223 -0.017 0.000 2.359 100 L HA 0.740 5.079 4.340 -0.001 0.000 0.256 100 L C -0.301 176.575 176.870 0.011 0.000 1.026 100 L CA -0.355 54.486 54.840 0.001 0.000 0.828 100 L CB 2.260 44.301 42.059 -0.030 0.000 1.406 100 L HN 0.488 nan 8.230 nan 0.000 0.413 101 T N -0.194 114.387 114.554 0.045 0.000 2.916 101 T HA 0.783 5.132 4.350 -0.001 0.000 0.292 101 T C -1.462 173.271 174.700 0.056 0.000 1.055 101 T CA -0.427 61.699 62.100 0.043 0.000 1.009 101 T CB 1.319 70.215 68.868 0.047 0.000 1.118 101 T HN 0.759 nan 8.240 nan 0.000 0.497 102 E N 0.934 121.158 120.200 0.041 0.000 2.446 102 E HA 0.706 5.055 4.350 -0.001 0.000 0.276 102 E C -1.404 175.206 176.600 0.017 0.000 0.969 102 E CA -1.468 54.959 56.400 0.044 0.000 0.800 102 E CB 1.606 31.329 29.700 0.039 0.000 1.341 102 E HN 0.569 nan 8.360 nan 0.000 0.460 103 A N 2.065 124.898 122.820 0.021 0.000 2.621 103 A HA 0.418 4.738 4.320 -0.001 0.000 0.329 103 A C -2.105 175.380 177.584 -0.165 0.000 1.458 103 A CA -1.475 50.536 52.037 -0.043 0.000 1.052 103 A CB -0.759 18.321 19.000 0.134 0.000 1.142 103 A HN 0.467 nan 8.150 nan 0.000 0.523 104 P HA -0.129 nan 4.420 nan 0.000 0.202 104 P C -0.500 176.766 177.300 -0.057 0.000 0.963 104 P CA 0.997 64.002 63.100 -0.158 0.000 0.900 104 P CB -0.367 31.170 31.700 -0.271 0.000 0.954 105 L N -0.399 120.824 121.223 -0.000 0.000 1.989 105 L HA -0.126 4.213 4.340 -0.001 0.000 0.641 105 L C 0.007 176.892 176.870 0.024 0.000 1.008 105 L CA 0.467 55.320 54.840 0.022 0.000 1.343 105 L CB -1.019 41.056 42.059 0.027 0.000 2.115 105 L HN 0.440 nan 8.230 nan 0.000 1.011 106 N N 3.806 122.520 118.700 0.023 0.000 2.487 106 N HA 0.727 5.467 4.740 -0.001 0.000 0.292 106 N C -1.182 174.340 175.510 0.020 0.000 1.108 106 N CA -0.968 52.097 53.050 0.026 0.000 0.956 106 N CB 1.487 39.986 38.487 0.020 0.000 1.176 106 N HN 0.360 nan 8.380 nan 0.000 0.484 107 P HA 0.404 nan 4.420 nan 0.000 0.275 107 P C 0.138 177.453 177.300 0.026 0.000 1.290 107 P CA 0.432 63.547 63.100 0.025 0.000 0.746 107 P CB 0.932 32.652 31.700 0.033 0.000 1.708 108 K N -2.496 117.925 120.400 0.035 0.000 2.941 108 K HA 0.429 4.748 4.320 -0.001 0.000 0.249 108 K C 1.890 178.512 176.600 0.037 0.000 2.165 108 K CA 0.508 56.813 56.287 0.030 0.000 1.282 108 K CB -1.024 31.488 32.500 0.020 0.000 2.449 108 K HN 0.022 nan 8.250 nan 0.000 0.426 109 A N 1.469 124.309 122.820 0.033 0.000 1.917 109 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 109 A C 1.539 179.128 177.584 0.008 0.000 1.182 109 A CA 2.540 54.584 52.037 0.013 0.000 0.633 109 A CB -1.068 17.938 19.000 0.010 0.000 0.819 109 A HN 0.474 nan 8.150 nan 0.000 0.448 110 N N -0.808 117.961 118.700 0.115 0.000 2.223 110 N HA -0.102 4.638 4.740 -0.001 0.000 0.185 110 N C 1.804 177.466 175.510 0.253 0.000 1.016 110 N CA 1.333 54.551 53.050 0.281 0.000 0.863 110 N CB -0.314 38.426 38.487 0.421 0.000 0.983 110 N HN 0.538 nan 8.380 nan 0.000 0.429 111 R N 0.840 121.429 120.500 0.149 0.000 2.073 111 R HA -0.007 4.332 4.340 -0.001 0.000 0.229 111 R C 1.643 177.975 176.300 0.052 0.000 1.120 111 R CA 1.034 57.197 56.100 0.104 0.000 0.967 111 R CB 0.010 30.339 30.300 0.049 0.000 0.862 111 R HN 0.367 nan 8.270 nan 0.000 0.436 112 E N 0.285 120.497 120.200 0.021 0.000 2.048 112 E HA -0.235 4.114 4.350 -0.001 0.000 0.202 112 E C 1.891 178.471 176.600 -0.032 0.000 1.021 112 E CA 1.312 57.721 56.400 0.014 0.000 0.825 112 E CB 0.034 29.731 29.700 -0.005 0.000 0.756 112 E HN 0.070 nan 8.360 nan 0.000 0.454 113 K N 0.256 120.539 120.400 -0.195 0.000 2.211 113 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 113 K C 1.964 178.487 176.600 -0.128 0.000 1.047 113 K CA 0.940 56.980 56.287 -0.413 0.000 0.935 113 K CB -0.276 31.445 32.500 -1.298 0.000 0.728 113 K HN 0.275 nan 8.250 nan 0.000 0.452 114 M N 0.399 120.052 119.600 0.088 0.000 2.081 114 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 114 M C 1.688 177.942 176.300 -0.077 0.000 1.075 114 M CA 1.760 57.187 55.300 0.211 0.000 1.133 114 M CB -0.268 32.483 32.600 0.251 0.000 1.330 114 M HN 0.037 nan 8.290 nan 0.000 0.414 115 T N 0.472 114.987 114.554 -0.066 0.000 2.699 115 T HA -0.291 4.058 4.350 -0.001 0.000 0.268 115 T C 1.652 176.273 174.700 -0.132 0.000 1.036 115 T CA 1.979 64.017 62.100 -0.104 0.000 1.147 115 T CB -0.546 68.368 68.868 0.077 0.000 0.862 115 T HN 0.546 nan 8.240 nan 0.000 0.446 116 Q N 0.151 119.943 119.800 -0.013 0.000 1.967 116 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 116 Q C 2.318 178.283 176.000 -0.060 0.000 0.985 116 Q CA 1.402 57.216 55.803 0.018 0.000 0.839 116 Q CB -0.157 28.663 28.738 0.136 0.000 0.906 116 Q HN 0.357 nan 8.270 nan 0.000 0.423 117 I N 0.822 121.424 120.570 0.053 0.000 2.361 117 I HA -0.279 3.890 4.170 -0.001 0.000 0.251 117 I C 2.435 178.643 176.117 0.153 0.000 1.133 117 I CA 1.108 62.504 61.300 0.161 0.000 1.413 117 I CB -1.116 37.149 38.000 0.441 0.000 1.073 117 I HN 0.432 nan 8.210 nan 0.000 0.424 118 M N 0.262 119.851 119.600 -0.018 0.000 2.115 118 M HA -0.244 4.236 4.480 -0.001 0.000 0.258 118 M C 2.464 178.678 176.300 -0.144 0.000 1.071 118 M CA 2.084 57.309 55.300 -0.124 0.000 1.100 118 M CB -1.303 30.955 32.600 -0.570 0.000 1.292 118 M HN 0.083 nan 8.290 nan 0.000 0.415 119 F N 0.662 120.472 119.950 -0.233 0.000 2.234 119 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 119 F C 2.504 178.206 175.800 -0.164 0.000 1.087 119 F CA 1.362 59.186 58.000 -0.293 0.000 1.340 119 F CB -0.846 37.735 39.000 -0.698 0.000 1.031 119 F HN 0.396 nan 8.300 nan 0.000 0.500 120 E N -0.741 119.475 120.200 0.027 0.000 2.034 120 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 120 E C 1.891 178.498 176.600 0.012 0.000 0.963 120 E CA 1.493 57.944 56.400 0.086 0.000 0.831 120 E CB -1.013 28.773 29.700 0.142 0.000 0.801 120 E HN 0.132 nan 8.360 nan 0.000 0.463 121 T N 0.406 114.906 114.554 -0.090 0.000 2.708 121 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 121 T C 1.519 176.004 174.700 -0.358 0.000 1.037 121 T CA 1.677 63.600 62.100 -0.296 0.000 1.146 121 T CB -0.321 68.218 68.868 -0.549 0.000 0.865 121 T HN 0.111 nan 8.240 nan 0.000 0.435 122 F N 0.685 120.697 119.950 0.105 0.000 2.262 122 F HA 0.303 4.829 4.527 -0.001 0.000 0.292 122 F C 1.622 177.427 175.800 0.008 0.000 1.081 122 F CA -0.020 58.036 58.000 0.092 0.000 1.355 122 F CB -0.440 38.630 39.000 0.116 0.000 1.069 122 F HN 0.182 nan 8.300 nan 0.000 0.506 123 N N 0.393 119.181 118.700 0.147 0.000 2.926 123 N HA -0.161 4.578 4.740 -0.001 0.000 0.249 123 N C -0.375 175.179 175.510 0.072 0.000 1.100 123 N CA 0.139 53.255 53.050 0.110 0.000 0.777 123 N CB -1.066 37.471 38.487 0.083 0.000 1.112 123 N HN 0.072 nan 8.380 nan 0.000 0.552 124 V N -0.669 119.251 119.914 0.011 0.000 2.617 124 V HA 0.117 4.236 4.120 -0.001 0.000 0.304 124 V C -0.603 175.556 176.094 0.109 0.000 1.040 124 V CA -0.425 61.839 62.300 -0.059 0.000 1.149 124 V CB 0.781 32.487 31.823 -0.195 0.000 0.914 124 V HN 0.088 nan 8.190 nan 0.000 0.487 125 P HA 0.087 nan 4.420 nan 0.000 0.220 125 P C 0.415 177.890 177.300 0.293 0.000 1.148 125 P CA 1.800 64.987 63.100 0.144 0.000 0.803 125 P CB 0.345 32.060 31.700 0.024 0.000 0.782 126 A N -0.646 122.343 122.820 0.282 0.000 2.572 126 A HA 0.740 5.059 4.320 -0.001 0.000 0.295 126 A C -0.817 176.934 177.584 0.277 0.000 1.072 126 A CA -0.648 51.649 52.037 0.433 0.000 0.691 126 A CB 1.371 20.549 19.000 0.297 0.000 1.291 126 A HN 0.066 nan 8.150 nan 0.000 0.404 127 M N 0.484 120.272 119.600 0.314 0.000 2.591 127 M HA 0.856 5.335 4.480 -0.001 0.000 0.306 127 M C -1.526 174.941 176.300 0.278 0.000 1.190 127 M CA -0.572 54.794 55.300 0.111 0.000 0.889 127 M CB 1.589 33.950 32.600 -0.398 0.000 1.728 127 M HN 0.757 nan 8.290 nan 0.000 0.458 128 Y N 1.572 121.821 120.300 -0.086 0.000 2.470 128 Y HA 0.777 5.326 4.550 -0.001 0.000 0.341 128 Y C -1.866 173.919 175.900 -0.191 0.000 1.021 128 Y CA -0.895 57.040 58.100 -0.276 0.000 1.025 128 Y CB 2.105 40.100 38.460 -0.775 0.000 1.266 128 Y HN 0.751 nan 8.280 nan 0.000 0.448 129 V N 5.126 124.691 119.914 -0.582 0.000 2.398 129 V HA 0.901 5.020 4.120 -0.001 0.000 0.286 129 V C -0.319 175.586 176.094 -0.315 0.000 1.026 129 V CA -0.368 61.743 62.300 -0.315 0.000 0.868 129 V CB 0.914 32.611 31.823 -0.210 0.000 0.982 129 V HN 0.870 nan 8.190 nan 0.000 0.443 130 A N 4.905 127.715 122.820 -0.015 0.000 2.454 130 A HA 0.863 5.182 4.320 -0.001 0.000 0.302 130 A C -0.661 176.974 177.584 0.086 0.000 1.079 130 A CA -0.795 51.326 52.037 0.140 0.000 0.731 130 A CB 1.134 20.281 19.000 0.244 0.000 1.299 130 A HN 0.755 nan 8.150 nan 0.000 0.413 131 I N 1.699 122.335 120.570 0.110 0.000 2.556 131 I HA 0.002 4.171 4.170 -0.001 0.000 0.284 131 I C 1.663 177.790 176.117 0.017 0.000 1.114 131 I CA 0.118 61.449 61.300 0.051 0.000 1.418 131 I CB 0.971 39.009 38.000 0.064 0.000 1.394 131 I HN 0.961 nan 8.210 nan 0.000 0.552 132 Q N 4.576 124.372 119.800 -0.008 0.000 2.020 132 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 132 Q C 2.144 178.129 176.000 -0.026 0.000 0.982 132 Q CA 2.115 57.916 55.803 -0.003 0.000 0.838 132 Q CB 0.058 28.800 28.738 0.007 0.000 0.899 132 Q HN 0.920 nan 8.270 nan 0.000 0.423 133 A N -0.451 122.326 122.820 -0.072 0.000 1.897 133 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 133 A C 2.178 179.693 177.584 -0.114 0.000 1.181 133 A CA 1.077 53.065 52.037 -0.083 0.000 0.620 133 A CB -0.528 18.406 19.000 -0.111 0.000 0.821 133 A HN 0.272 nan 8.150 nan 0.000 0.443 134 V N 0.319 120.153 119.914 -0.134 0.000 2.343 134 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 134 V C 2.543 178.457 176.094 -0.300 0.000 1.051 134 V CA 1.894 64.043 62.300 -0.251 0.000 1.036 134 V CB -0.751 30.945 31.823 -0.212 0.000 0.654 134 V HN 0.576 nan 8.190 nan 0.000 0.451 135 L N -0.250 120.943 121.223 -0.049 0.000 2.127 135 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 135 L C 2.643 179.520 176.870 0.011 0.000 1.089 135 L CA 1.763 56.649 54.840 0.077 0.000 0.757 135 L CB -0.612 41.485 42.059 0.064 0.000 0.899 135 L HN 0.343 nan 8.230 nan 0.000 0.434 136 S N -0.391 115.290 115.700 -0.031 0.000 2.423 136 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 136 S C 1.888 176.446 174.600 -0.071 0.000 1.014 136 S CA 0.672 58.858 58.200 -0.024 0.000 0.965 136 S CB -0.030 63.160 63.200 -0.018 0.000 0.785 136 S HN 0.247 nan 8.310 nan 0.000 0.495 137 L N 0.445 121.563 121.223 -0.175 0.000 2.109 137 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 137 L C 1.849 178.589 176.870 -0.216 0.000 1.086 137 L CA 1.796 56.496 54.840 -0.233 0.000 0.760 137 L CB -1.400 40.451 42.059 -0.346 0.000 0.910 137 L HN 0.387 nan 8.230 nan 0.000 0.437 138 Y N 0.104 120.341 120.300 -0.106 0.000 2.207 138 Y HA -0.181 4.368 4.550 -0.001 0.000 0.287 138 Y C 2.620 178.468 175.900 -0.087 0.000 1.156 138 Y CA 1.068 59.096 58.100 -0.120 0.000 1.182 138 Y CB -1.040 37.319 38.460 -0.168 0.000 0.979 138 Y HN 0.212 nan 8.280 nan 0.000 0.521 139 A N -0.352 122.513 122.820 0.075 0.000 1.929 139 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 139 A C 2.351 179.955 177.584 0.034 0.000 1.176 139 A CA 1.675 53.743 52.037 0.050 0.000 0.628 139 A CB -0.988 18.045 19.000 0.055 0.000 0.816 139 A HN 0.453 nan 8.150 nan 0.000 0.444 140 S N -1.260 114.446 115.700 0.011 0.000 2.507 140 S HA 0.296 4.765 4.470 -0.001 0.000 0.235 140 S C 1.360 175.961 174.600 0.003 0.000 0.988 140 S CA 0.885 59.086 58.200 0.003 0.000 0.944 140 S CB -0.681 62.510 63.200 -0.014 0.000 0.762 140 S HN 1.951 nan 8.310 nan 0.000 0.526 141 G N 0.781 109.588 108.800 0.011 0.000 2.248 141 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.263 141 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.263 141 G C -0.037 174.866 174.900 0.004 0.000 1.082 141 G CA 0.065 45.177 45.100 0.020 0.000 0.863 141 G HN 0.636 nan 8.290 nan 0.000 0.495 142 R N -2.060 118.429 120.500 -0.019 0.000 2.870 142 R HA 0.800 5.139 4.340 -0.001 0.000 0.262 142 R C 1.571 177.821 176.300 -0.085 0.000 1.112 142 R CA -0.006 56.069 56.100 -0.041 0.000 0.976 142 R CB 0.137 30.411 30.300 -0.043 0.000 1.261 142 R HN 0.290 nan 8.270 nan 0.000 0.453 143 T N -3.156 111.338 114.554 -0.099 0.000 3.115 143 T HA 0.159 4.508 4.350 -0.001 0.000 0.235 143 T C 0.701 175.302 174.700 -0.164 0.000 0.999 143 T CA 0.378 62.389 62.100 -0.148 0.000 1.276 143 T CB -0.235 68.545 68.868 -0.147 0.000 0.967 143 T HN 0.348 nan 8.240 nan 0.000 0.420 144 T N 1.444 115.934 114.554 -0.107 0.000 2.904 144 T HA 0.635 4.984 4.350 -0.001 0.000 0.290 144 T C 0.302 174.982 174.700 -0.033 0.000 1.018 144 T CA 0.300 62.378 62.100 -0.037 0.000 1.075 144 T CB 0.826 69.715 68.868 0.036 0.000 0.986 144 T HN 0.988 nan 8.240 nan 0.000 0.523 145 G N 0.633 109.420 108.800 -0.021 0.000 2.359 145 G HA2 0.332 4.291 3.960 -0.001 0.000 0.293 145 G HA3 0.332 4.291 3.960 -0.001 0.000 0.293 145 G C -1.914 172.954 174.900 -0.053 0.000 1.300 145 G CA -0.917 44.166 45.100 -0.029 0.000 0.888 145 G HN 0.854 nan 8.290 nan 0.000 0.541 146 I N 0.957 121.494 120.570 -0.054 0.000 2.382 146 I HA 0.637 4.806 4.170 -0.001 0.000 0.286 146 I C -0.293 175.799 176.117 -0.042 0.000 1.002 146 I CA -0.981 60.280 61.300 -0.065 0.000 1.135 146 I CB 1.248 39.191 38.000 -0.095 0.000 1.288 146 I HN 0.392 nan 8.210 nan 0.000 0.448 147 V N 7.538 127.423 119.914 -0.048 0.000 2.785 147 V HA 0.282 4.401 4.120 -0.001 0.000 0.300 147 V C -0.186 175.900 176.094 -0.013 0.000 1.062 147 V CA -0.625 61.654 62.300 -0.034 0.000 1.029 147 V CB 1.565 33.357 31.823 -0.051 0.000 1.024 147 V HN 0.602 nan 8.190 nan 0.000 0.477 148 L N 3.216 124.437 121.223 -0.002 0.000 2.366 148 L HA 0.536 4.875 4.340 -0.001 0.000 0.266 148 L C -0.652 176.223 176.870 0.009 0.000 1.010 148 L CA -0.023 54.820 54.840 0.005 0.000 0.879 148 L CB 1.054 43.111 42.059 -0.004 0.000 1.228 148 L HN 0.640 nan 8.230 nan 0.000 0.439 149 D N 2.312 122.735 120.400 0.037 0.000 2.428 149 D HA 0.273 4.913 4.640 -0.001 0.000 0.221 149 D C -0.894 175.436 176.300 0.050 0.000 1.123 149 D CA 0.391 54.417 54.000 0.044 0.000 0.869 149 D CB 1.029 41.867 40.800 0.063 0.000 1.032 149 D HN 0.342 nan 8.370 nan 0.000 0.506 150 S N 2.592 118.286 115.700 -0.010 0.000 2.733 150 S HA 0.669 5.139 4.470 -0.001 0.000 0.307 150 S C 0.376 174.936 174.600 -0.066 0.000 1.127 150 S CA -0.579 57.593 58.200 -0.046 0.000 1.097 150 S CB 0.580 63.736 63.200 -0.074 0.000 1.003 150 S HN 0.460 nan 8.310 nan 0.000 0.477 151 G N 2.064 110.829 108.800 -0.058 0.000 2.829 151 G HA2 0.168 4.127 3.960 -0.001 0.000 0.173 151 G HA3 0.168 4.127 3.960 -0.001 0.000 0.173 151 G C 0.628 175.466 174.900 -0.103 0.000 1.476 151 G CA 0.017 45.069 45.100 -0.081 0.000 1.072 151 G HN 0.634 nan 8.290 nan 0.000 0.577 152 D N -0.482 119.844 120.400 -0.123 0.000 2.097 152 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 152 D C 2.332 178.528 176.300 -0.173 0.000 0.984 152 D CA 1.535 55.438 54.000 -0.162 0.000 0.826 152 D CB -0.279 40.393 40.800 -0.213 0.000 0.973 152 D HN 0.340 nan 8.370 nan 0.000 0.460 153 G N 0.068 108.766 108.800 -0.170 0.000 2.490 153 G HA2 0.132 4.091 3.960 -0.001 0.000 0.211 153 G HA3 0.132 4.091 3.960 -0.001 0.000 0.211 153 G C 0.415 175.317 174.900 0.004 0.000 1.159 153 G CA 0.370 45.350 45.100 -0.200 0.000 0.819 153 G HN 0.244 nan 8.290 nan 0.000 0.539 154 V N 0.209 120.096 119.914 -0.045 0.000 2.697 154 V HA 0.594 4.714 4.120 -0.001 0.000 0.300 154 V C -0.823 175.146 176.094 -0.207 0.000 1.115 154 V CA -0.528 61.705 62.300 -0.111 0.000 0.912 154 V CB 1.696 33.433 31.823 -0.143 0.000 1.024 154 V HN 0.162 nan 8.190 nan 0.000 0.431 155 T N 4.776 119.191 114.554 -0.230 0.000 2.899 155 T HA 0.678 5.027 4.350 -0.001 0.000 0.284 155 T C -0.959 173.570 174.700 -0.284 0.000 1.004 155 T CA 0.056 62.046 62.100 -0.184 0.000 1.043 155 T CB 0.355 69.139 68.868 -0.139 0.000 1.013 155 T HN 0.900 nan 8.240 nan 0.000 0.518 156 H N 1.736 120.777 119.070 -0.047 0.000 3.017 156 H HA 0.329 4.884 4.556 -0.001 0.000 0.340 156 H C -0.837 174.462 175.328 -0.048 0.000 1.014 156 H CA -0.838 55.184 56.048 -0.043 0.000 1.341 156 H CB 0.731 30.474 29.762 -0.031 0.000 1.739 156 H HN 0.541 nan 8.280 nan 0.000 0.506 157 N N 2.125 120.864 118.700 0.065 0.000 2.430 157 N HA 0.331 5.071 4.740 -0.001 0.000 0.265 157 N C -1.010 174.500 175.510 0.001 0.000 1.100 157 N CA -0.331 52.726 53.050 0.012 0.000 0.961 157 N CB 1.334 39.810 38.487 -0.018 0.000 1.075 157 N HN 0.185 nan 8.380 nan 0.000 0.478 158 V N 4.227 124.125 119.914 -0.028 0.000 2.380 158 V HA 0.409 4.528 4.120 -0.001 0.000 0.286 158 V C -2.165 173.885 176.094 -0.073 0.000 1.015 158 V CA -1.597 60.670 62.300 -0.055 0.000 0.834 158 V CB 1.558 33.335 31.823 -0.077 0.000 1.009 158 V HN 0.633 nan 8.190 nan 0.000 0.428 159 P HA 0.526 nan 4.420 nan 0.000 0.285 159 P C -0.880 176.383 177.300 -0.063 0.000 1.259 159 P CA -0.207 62.834 63.100 -0.099 0.000 0.794 159 P CB 1.878 33.489 31.700 -0.149 0.000 0.940 160 I N 3.458 124.006 120.570 -0.036 0.000 2.569 160 I HA 0.400 4.569 4.170 -0.001 0.000 0.290 160 I C -0.901 175.273 176.117 0.096 0.000 1.088 160 I CA -0.917 60.378 61.300 -0.008 0.000 1.047 160 I CB 2.417 40.361 38.000 -0.094 0.000 1.237 160 I HN 0.357 nan 8.210 nan 0.000 0.421 161 Y N 4.764 125.036 120.300 -0.047 0.000 2.492 161 Y HA 0.427 4.976 4.550 -0.001 0.000 0.346 161 Y C 0.338 176.235 175.900 -0.005 0.000 0.997 161 Y CA -0.077 58.007 58.100 -0.026 0.000 1.025 161 Y CB 1.530 39.989 38.460 -0.003 0.000 1.263 161 Y HN 0.801 nan 8.280 nan 0.000 0.454 162 E N 1.363 121.396 120.200 -0.279 0.000 3.259 162 E HA -0.321 4.028 4.350 -0.001 0.000 0.332 162 E C 1.025 177.522 176.600 -0.170 0.000 1.477 162 E CA 1.604 57.896 56.400 -0.181 0.000 1.742 162 E CB -1.325 28.363 29.700 -0.020 0.000 1.842 162 E HN 0.920 nan 8.360 nan 0.000 0.499 163 G N -1.113 107.557 108.800 -0.218 0.000 2.683 163 G HA2 0.110 4.070 3.960 -0.001 0.000 0.213 163 G HA3 0.110 4.070 3.960 -0.001 0.000 0.213 163 G C -0.181 174.255 174.900 -0.774 0.000 1.142 163 G CA 0.405 45.206 45.100 -0.498 0.000 0.793 163 G HN 0.221 nan 8.290 nan 0.000 0.534 164 Y N 0.091 120.388 120.300 -0.005 0.000 2.419 164 Y HA 0.599 5.148 4.550 -0.001 0.000 0.328 164 Y C 0.755 176.654 175.900 -0.002 0.000 1.162 164 Y CA -1.151 56.951 58.100 0.002 0.000 1.174 164 Y CB 1.380 39.864 38.460 0.040 0.000 1.228 164 Y HN 0.105 nan 8.280 nan 0.000 0.473 165 A N 2.509 125.391 122.820 0.102 0.000 2.565 165 A HA 0.114 4.433 4.320 -0.001 0.000 0.237 165 A C -0.017 177.621 177.584 0.091 0.000 1.053 165 A CA -0.228 51.842 52.037 0.056 0.000 0.755 165 A CB -0.295 18.724 19.000 0.032 0.000 0.980 165 A HN 0.858 nan 8.150 nan 0.000 0.506 166 L N 4.354 125.603 121.223 0.042 0.000 2.416 166 L HA 0.116 4.455 4.340 -0.001 0.000 0.243 166 L C -1.351 175.509 176.870 -0.017 0.000 1.373 166 L CA -1.063 53.789 54.840 0.020 0.000 1.227 166 L CB -0.001 42.022 42.059 -0.060 0.000 1.428 166 L HN 0.583 nan 8.230 nan 0.000 0.425 167 P HA -0.176 nan 4.420 nan 0.000 0.228 167 P C 1.274 178.606 177.300 0.053 0.000 1.151 167 P CA 1.053 64.177 63.100 0.039 0.000 0.770 167 P CB -0.173 31.565 31.700 0.062 0.000 0.786 168 H N -0.803 118.258 119.070 -0.016 0.000 2.521 168 H HA 0.193 4.748 4.556 -0.001 0.000 0.286 168 H C 1.209 176.519 175.328 -0.029 0.000 1.034 168 H CA 1.160 57.195 56.048 -0.021 0.000 1.278 168 H CB -0.536 29.211 29.762 -0.025 0.000 1.386 168 H HN 0.090 nan 8.280 nan 0.000 0.567 169 A N 1.464 124.167 122.820 -0.196 0.000 2.308 169 A HA 0.254 4.574 4.320 -0.001 0.000 0.217 169 A C 1.143 178.676 177.584 -0.085 0.000 1.216 169 A CA -0.501 51.433 52.037 -0.172 0.000 0.864 169 A CB -0.386 18.445 19.000 -0.281 0.000 0.902 169 A HN 0.276 nan 8.150 nan 0.000 0.499 170 I N 2.493 123.039 120.570 -0.039 0.000 2.455 170 I HA -0.000 4.169 4.170 -0.001 0.000 0.303 170 I C -0.043 176.092 176.117 0.030 0.000 1.180 170 I CA 0.030 61.329 61.300 -0.001 0.000 1.469 170 I CB -0.083 37.922 38.000 0.008 0.000 1.480 170 I HN 0.243 nan 8.210 nan 0.000 0.669 171 M N 5.739 125.345 119.600 0.009 0.000 2.217 171 M HA 0.149 4.628 4.480 -0.001 0.000 0.352 171 M C 0.523 176.839 176.300 0.026 0.000 1.376 171 M CA 0.490 55.793 55.300 0.005 0.000 1.107 171 M CB 0.412 32.998 32.600 -0.022 0.000 1.723 171 M HN 0.538 nan 8.290 nan 0.000 0.461 172 R N 3.092 123.597 120.500 0.008 0.000 2.637 172 R HA 0.670 5.009 4.340 -0.001 0.000 0.269 172 R C -1.441 174.789 176.300 -0.117 0.000 1.089 172 R CA -0.410 55.635 56.100 -0.091 0.000 1.177 172 R CB 0.878 31.123 30.300 -0.092 0.000 1.091 172 R HN 0.760 nan 8.270 nan 0.000 0.540 173 L N 1.892 123.014 121.223 -0.167 0.000 2.543 173 L HA 0.226 4.565 4.340 -0.001 0.000 0.265 173 L C -1.176 175.593 176.870 -0.168 0.000 0.945 173 L CA -0.601 54.150 54.840 -0.148 0.000 0.869 173 L CB 2.366 44.343 42.059 -0.136 0.000 1.294 173 L HN 0.717 nan 8.230 nan 0.000 0.405 174 D N 4.559 124.854 120.400 -0.175 0.000 3.038 174 D HA 0.186 4.825 4.640 -0.001 0.000 0.243 174 D C -0.414 175.842 176.300 -0.073 0.000 1.245 174 D CA 0.277 54.180 54.000 -0.161 0.000 0.871 174 D CB 0.299 40.822 40.800 -0.462 0.000 1.089 174 D HN 0.103 nan 8.370 nan 0.000 0.464 175 L N 0.437 121.608 121.223 -0.086 0.000 2.318 175 L HA 0.634 4.973 4.340 -0.001 0.000 0.277 175 L C -0.660 176.164 176.870 -0.077 0.000 1.008 175 L CA -0.091 54.700 54.840 -0.081 0.000 0.846 175 L CB 1.092 43.077 42.059 -0.123 0.000 1.220 175 L HN 0.041 nan 8.230 nan 0.000 0.423 176 A N 3.164 125.954 122.820 -0.049 0.000 3.281 176 A HA 0.594 4.914 4.320 -0.001 0.000 0.302 176 A C 0.893 178.451 177.584 -0.043 0.000 1.115 176 A CA -0.050 51.955 52.037 -0.054 0.000 0.595 176 A CB -0.410 18.551 19.000 -0.065 0.000 1.518 176 A HN 0.723 nan 8.150 nan 0.000 0.674 177 G N -0.168 108.594 108.800 -0.064 0.000 2.513 177 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 177 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 177 G C 1.480 176.344 174.900 -0.060 0.000 1.160 177 G CA 1.805 46.869 45.100 -0.060 0.000 0.767 177 G HN 0.832 nan 8.290 nan 0.000 0.571 178 R N 1.059 121.497 120.500 -0.104 0.000 2.075 178 R HA -0.116 4.223 4.340 -0.001 0.000 0.230 178 R C 2.572 178.842 176.300 -0.050 0.000 1.140 178 R CA 2.186 58.219 56.100 -0.112 0.000 0.928 178 R CB -0.488 29.708 30.300 -0.174 0.000 0.834 178 R HN 0.514 nan 8.270 nan 0.000 0.429 179 D N -0.121 120.261 120.400 -0.030 0.000 2.263 179 D HA -0.164 4.475 4.640 -0.001 0.000 0.208 179 D C 1.720 178.035 176.300 0.025 0.000 0.971 179 D CA 0.771 54.770 54.000 -0.001 0.000 0.867 179 D CB -0.143 40.652 40.800 -0.008 0.000 0.929 179 D HN 0.214 nan 8.370 nan 0.000 0.492 180 L N 0.329 121.569 121.223 0.029 0.000 2.093 180 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 180 L C 2.482 179.410 176.870 0.097 0.000 1.085 180 L CA 1.512 56.400 54.840 0.081 0.000 0.755 180 L CB -0.846 41.284 42.059 0.118 0.000 0.904 180 L HN 0.092 nan 8.230 nan 0.000 0.435 181 T N -1.196 113.385 114.554 0.044 0.000 2.857 181 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 181 T C 1.414 176.121 174.700 0.012 0.000 1.048 181 T CA 1.242 63.346 62.100 0.006 0.000 1.139 181 T CB -0.240 68.604 68.868 -0.039 0.000 0.874 181 T HN 0.303 nan 8.240 nan 0.000 0.455 182 D N 0.247 120.667 120.400 0.035 0.000 2.182 182 D HA -0.101 4.538 4.640 -0.001 0.000 0.201 182 D C 1.670 178.050 176.300 0.134 0.000 0.986 182 D CA 0.986 55.021 54.000 0.060 0.000 0.847 182 D CB -0.264 40.571 40.800 0.059 0.000 0.942 182 D HN 0.356 nan 8.370 nan 0.000 0.467 183 Y N 0.979 121.274 120.300 -0.008 0.000 2.133 183 Y HA -0.114 4.436 4.550 -0.001 0.000 0.287 183 Y C 2.228 178.124 175.900 -0.008 0.000 1.134 183 Y CA 0.610 58.709 58.100 -0.001 0.000 1.133 183 Y CB -0.655 37.811 38.460 0.010 0.000 0.987 183 Y HN -0.110 nan 8.280 nan 0.000 0.502 184 L N 0.115 121.354 121.223 0.027 0.000 2.079 184 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 184 L C 2.580 179.410 176.870 -0.067 0.000 1.081 184 L CA 2.107 56.907 54.840 -0.067 0.000 0.752 184 L CB -0.794 41.238 42.059 -0.045 0.000 0.896 184 L HN 0.403 nan 8.230 nan 0.000 0.433 185 M N -1.381 118.186 119.600 -0.054 0.000 2.108 185 M HA -0.247 4.233 4.480 -0.001 0.000 0.261 185 M C 2.275 178.618 176.300 0.071 0.000 1.066 185 M CA 1.809 57.105 55.300 -0.005 0.000 1.107 185 M CB -0.222 32.363 32.600 -0.024 0.000 1.356 185 M HN 0.119 nan 8.290 nan 0.000 0.406 186 K N 1.084 121.484 120.400 -0.001 0.000 2.062 186 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 186 K C 1.783 178.312 176.600 -0.118 0.000 1.051 186 K CA 1.738 58.006 56.287 -0.033 0.000 0.941 186 K CB -0.568 31.918 32.500 -0.022 0.000 0.719 186 K HN 0.716 nan 8.250 nan 0.000 0.440 187 I N -1.335 119.082 120.570 -0.255 0.000 3.111 187 I HA -0.118 4.052 4.170 -0.001 0.000 0.272 187 I C 1.324 177.359 176.117 -0.138 0.000 1.268 187 I CA 0.515 61.641 61.300 -0.289 0.000 1.467 187 I CB -0.090 37.609 38.000 -0.503 0.000 1.087 187 I HN -0.099 nan 8.210 nan 0.000 0.467 188 L N 1.502 122.721 121.223 -0.007 0.000 2.249 188 L HA -0.005 4.334 4.340 -0.001 0.000 0.207 188 L C 2.826 179.747 176.870 0.084 0.000 1.090 188 L CA 1.990 56.909 54.840 0.133 0.000 0.802 188 L CB -0.915 41.389 42.059 0.409 0.000 0.947 188 L HN 0.436 nan 8.230 nan 0.000 0.453 189 T N -3.115 111.490 114.554 0.085 0.000 2.777 189 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 189 T C 1.728 176.386 174.700 -0.070 0.000 1.040 189 T CA 1.291 63.404 62.100 0.022 0.000 1.141 189 T CB -0.396 68.503 68.868 0.052 0.000 0.868 189 T HN 0.363 nan 8.240 nan 0.000 0.444 190 E N 1.388 121.537 120.200 -0.085 0.000 2.065 190 E HA -0.311 4.038 4.350 -0.001 0.000 0.201 190 E C 2.399 178.899 176.600 -0.166 0.000 1.016 190 E CA 1.586 57.916 56.400 -0.117 0.000 0.818 190 E CB -0.199 29.421 29.700 -0.133 0.000 0.749 190 E HN 0.430 nan 8.360 nan 0.000 0.453 191 R N -0.308 120.065 120.500 -0.213 0.000 2.316 191 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 191 R C 1.146 177.139 176.300 -0.512 0.000 1.137 191 R CA 1.724 57.630 56.100 -0.325 0.000 1.012 191 R CB -0.389 29.725 30.300 -0.310 0.000 0.859 191 R HN 0.380 nan 8.270 nan 0.000 0.474 192 G N -3.324 105.218 108.800 -0.430 0.000 2.175 192 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.182 192 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.182 192 G C -0.434 174.278 174.900 -0.313 0.000 1.003 192 G CA -0.018 44.858 45.100 -0.372 0.000 0.666 192 G HN 0.217 nan 8.290 nan 0.000 0.506 193 Y N 1.071 121.324 120.300 -0.079 0.000 2.698 193 Y HA 0.842 5.391 4.550 -0.002 0.000 0.349 193 Y C 0.997 176.789 175.900 -0.181 0.000 1.242 193 Y CA -1.020 56.988 58.100 -0.152 0.000 1.341 193 Y CB 0.808 39.147 38.460 -0.202 0.000 1.558 193 Y HN 0.222 nan 8.280 nan 0.000 0.649 194 S N -0.839 114.769 115.700 -0.152 0.000 2.570 194 S HA 0.735 5.204 4.470 -0.001 0.000 0.270 194 S C -1.850 172.457 174.600 -0.488 0.000 1.149 194 S CA -0.899 57.200 58.200 -0.169 0.000 0.837 194 S CB 1.721 64.861 63.200 -0.100 0.000 1.124 194 S HN 0.329 nan 8.310 nan 0.000 0.465 195 F N 0.122 120.098 119.950 0.044 0.000 2.591 195 F HA 0.573 5.100 4.527 -0.001 0.000 0.309 195 F C 0.513 176.327 175.800 0.023 0.000 1.098 195 F CA -0.685 57.333 58.000 0.030 0.000 0.937 195 F CB 1.878 40.896 39.000 0.030 0.000 1.250 195 F HN 0.405 nan 8.300 nan 0.000 0.447 196 V N -0.776 119.254 119.914 0.193 0.000 3.097 196 V HA 0.062 4.181 4.120 -0.001 0.000 0.223 196 V C 0.859 177.017 176.094 0.106 0.000 1.199 196 V CA 0.750 63.118 62.300 0.114 0.000 1.260 196 V CB 0.183 32.044 31.823 0.063 0.000 1.155 196 V HN 0.811 nan 8.190 nan 0.000 0.509 197 T N -0.549 114.063 114.554 0.097 0.000 2.726 197 T HA 0.096 4.446 4.350 -0.001 0.000 0.294 197 T C 1.338 176.075 174.700 0.063 0.000 1.013 197 T CA 0.578 62.718 62.100 0.066 0.000 0.996 197 T CB 0.962 69.859 68.868 0.049 0.000 1.016 197 T HN 0.554 nan 8.240 nan 0.000 0.529 198 T N -1.514 113.064 114.554 0.041 0.000 2.904 198 T HA 0.051 4.400 4.350 -0.001 0.000 0.267 198 T C 2.361 177.078 174.700 0.029 0.000 1.059 198 T CA 0.722 62.843 62.100 0.035 0.000 1.137 198 T CB -0.958 67.931 68.868 0.036 0.000 0.879 198 T HN 0.822 nan 8.240 nan 0.000 0.467 199 A N 2.515 125.353 122.820 0.030 0.000 1.903 199 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 199 A C 2.327 179.937 177.584 0.044 0.000 1.191 199 A CA 1.979 54.035 52.037 0.032 0.000 0.638 199 A CB -0.873 18.146 19.000 0.031 0.000 0.823 199 A HN 0.697 nan 8.150 nan 0.000 0.451 200 E N -1.165 119.082 120.200 0.079 0.000 2.118 200 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 200 E C 2.216 178.787 176.600 -0.048 0.000 0.992 200 E CA 1.297 57.776 56.400 0.131 0.000 0.804 200 E CB -0.178 29.702 29.700 0.299 0.000 0.741 200 E HN 0.506 nan 8.360 nan 0.000 0.458 201 R N 1.408 121.879 120.500 -0.049 0.000 2.148 201 R HA -0.122 4.217 4.340 -0.001 0.000 0.227 201 R C 1.862 178.103 176.300 -0.100 0.000 1.103 201 R CA 1.121 57.151 56.100 -0.116 0.000 0.983 201 R CB -0.010 30.266 30.300 -0.040 0.000 0.874 201 R HN 0.073 nan 8.270 nan 0.000 0.451 202 E N 0.362 120.537 120.200 -0.042 0.000 2.047 202 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 202 E C 1.898 178.468 176.600 -0.049 0.000 0.987 202 E CA 0.986 57.370 56.400 -0.027 0.000 0.799 202 E CB -0.175 29.531 29.700 0.010 0.000 0.752 202 E HN 0.300 nan 8.360 nan 0.000 0.449 203 I N 1.067 121.612 120.570 -0.041 0.000 2.361 203 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 203 I C 2.461 178.485 176.117 -0.156 0.000 1.133 203 I CA 0.713 62.003 61.300 -0.016 0.000 1.413 203 I CB -1.261 36.801 38.000 0.103 0.000 1.073 203 I HN -0.084 nan 8.210 nan 0.000 0.424 204 V N 1.192 120.902 119.914 -0.340 0.000 2.270 204 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 204 V C 2.755 178.722 176.094 -0.213 0.000 1.043 204 V CA 1.779 63.833 62.300 -0.409 0.000 1.014 204 V CB -0.850 30.632 31.823 -0.569 0.000 0.645 204 V HN 0.394 nan 8.190 nan 0.000 0.447 205 R N 0.111 120.521 120.500 -0.150 0.000 2.139 205 R HA -0.268 4.071 4.340 -0.001 0.000 0.243 205 R C 1.918 178.180 176.300 -0.063 0.000 1.145 205 R CA 2.471 58.521 56.100 -0.083 0.000 0.976 205 R CB -0.492 29.770 30.300 -0.062 0.000 0.866 205 R HN 0.666 nan 8.270 nan 0.000 0.449 206 D N -0.223 120.128 120.400 -0.081 0.000 2.110 206 D HA -0.037 4.602 4.640 -0.001 0.000 0.202 206 D C 2.021 178.239 176.300 -0.136 0.000 0.975 206 D CA 1.168 55.122 54.000 -0.075 0.000 0.839 206 D CB 0.028 40.802 40.800 -0.043 0.000 0.996 206 D HN 0.224 nan 8.370 nan 0.000 0.464 207 I N 0.492 120.914 120.570 -0.246 0.000 2.399 207 I HA -0.268 3.901 4.170 -0.001 0.000 0.254 207 I C 2.318 178.352 176.117 -0.139 0.000 1.146 207 I CA 0.939 62.048 61.300 -0.317 0.000 1.412 207 I CB -0.241 37.542 38.000 -0.362 0.000 1.076 207 I HN 0.069 nan 8.210 nan 0.000 0.432 208 K N 1.097 121.460 120.400 -0.062 0.000 2.026 208 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 208 K C 1.959 178.652 176.600 0.154 0.000 1.048 208 K CA 1.623 57.950 56.287 0.067 0.000 0.929 208 K CB 0.048 32.603 32.500 0.092 0.000 0.713 208 K HN 0.356 nan 8.250 nan 0.000 0.439 209 E N 0.077 120.315 120.200 0.063 0.000 2.047 209 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 209 E C 1.954 178.582 176.600 0.047 0.000 0.987 209 E CA 1.342 57.773 56.400 0.051 0.000 0.799 209 E CB 0.108 29.803 29.700 -0.008 0.000 0.752 209 E HN 0.114 nan 8.360 nan 0.000 0.449 210 K N -0.099 120.294 120.400 -0.013 0.000 2.167 210 K HA -0.001 4.318 4.320 -0.001 0.000 0.203 210 K C 1.403 177.979 176.600 -0.040 0.000 1.052 210 K CA 0.742 57.014 56.287 -0.026 0.000 0.956 210 K CB 0.286 32.755 32.500 -0.051 0.000 0.735 210 K HN -0.010 nan 8.250 nan 0.000 0.451 211 L N -0.984 120.198 121.223 -0.067 0.000 2.781 211 L HA 0.196 4.536 4.340 -0.001 0.000 0.245 211 L C -0.364 176.451 176.870 -0.092 0.000 1.118 211 L CA 0.049 54.824 54.840 -0.108 0.000 0.918 211 L CB 0.555 42.535 42.059 -0.132 0.000 1.246 211 L HN -0.069 nan 8.230 nan 0.000 0.526 212 C N 1.523 120.834 119.300 0.020 0.000 2.347 212 C HA 0.628 5.087 4.460 -0.001 0.000 0.353 212 C C -0.279 174.823 174.990 0.186 0.000 1.273 212 C CA -0.672 58.392 59.018 0.076 0.000 1.861 212 C CB -0.808 26.921 27.740 -0.018 0.000 2.420 212 C HN 0.378 nan 8.230 nan 0.000 0.542 213 Y N 0.690 120.992 120.300 0.003 0.000 2.638 213 Y HA 0.820 5.370 4.550 -0.001 0.000 0.339 213 Y C -1.138 174.807 175.900 0.076 0.000 1.084 213 Y CA -2.394 55.746 58.100 0.067 0.000 1.068 213 Y CB 0.298 38.821 38.460 0.105 0.000 1.294 213 Y HN 0.234 nan 8.280 nan 0.000 0.480 214 V N 2.653 122.625 119.914 0.098 0.000 2.313 214 V HA 0.731 4.851 4.120 -0.001 0.000 0.278 214 V C 0.451 176.449 176.094 -0.159 0.000 1.017 214 V CA -0.701 61.599 62.300 0.000 0.000 0.823 214 V CB 0.381 32.299 31.823 0.159 0.000 1.010 214 V HN 1.114 nan 8.190 nan 0.000 0.443 215 A N 5.016 127.648 122.820 -0.314 0.000 2.483 215 A HA 0.367 4.686 4.320 -0.001 0.000 0.238 215 A C 1.156 178.614 177.584 -0.211 0.000 1.070 215 A CA -0.243 51.593 52.037 -0.335 0.000 0.770 215 A CB 0.210 18.946 19.000 -0.440 0.000 1.008 215 A HN 0.760 nan 8.150 nan 0.000 0.497 216 L N 0.521 121.638 121.223 -0.177 0.000 2.456 216 L HA 0.038 4.377 4.340 -0.001 0.000 0.224 216 L C 0.409 177.193 176.870 -0.143 0.000 1.148 216 L CA 1.647 56.401 54.840 -0.142 0.000 0.825 216 L CB -0.840 41.157 42.059 -0.103 0.000 0.937 216 L HN 0.760 nan 8.230 nan 0.000 0.450 217 D N -2.330 117.982 120.400 -0.146 0.000 2.726 217 D HA -0.022 4.617 4.640 -0.001 0.000 0.203 217 D C -0.076 176.170 176.300 -0.090 0.000 1.297 217 D CA -0.384 53.557 54.000 -0.098 0.000 0.863 217 D CB 1.372 42.112 40.800 -0.101 0.000 1.669 217 D HN -0.129 nan 8.370 nan 0.000 0.561 218 F N 3.574 123.436 119.950 -0.148 0.000 2.234 218 F HA 0.021 4.547 4.527 -0.001 0.000 0.296 218 F C 1.934 177.695 175.800 -0.065 0.000 1.089 218 F CA 1.271 59.214 58.000 -0.095 0.000 1.343 218 F CB 0.419 39.454 39.000 0.059 0.000 1.040 218 F HN 0.316 nan 8.300 nan 0.000 0.498 219 E N 0.366 120.501 120.200 -0.107 0.000 2.072 219 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 219 E C 1.926 178.401 176.600 -0.208 0.000 0.982 219 E CA 1.129 57.423 56.400 -0.176 0.000 0.803 219 E CB -0.791 28.895 29.700 -0.023 0.000 0.755 219 E HN 0.585 nan 8.360 nan 0.000 0.453 220 N N 0.638 119.235 118.700 -0.173 0.000 2.244 220 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 220 N C 1.726 177.094 175.510 -0.237 0.000 1.016 220 N CA 0.571 53.520 53.050 -0.169 0.000 0.866 220 N CB 0.084 38.494 38.487 -0.129 0.000 0.980 220 N HN 0.057 nan 8.380 nan 0.000 0.430 221 E N 1.081 121.057 120.200 -0.374 0.000 2.047 221 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 221 E C 1.962 178.281 176.600 -0.469 0.000 0.987 221 E CA 0.988 57.040 56.400 -0.579 0.000 0.799 221 E CB -0.017 29.059 29.700 -1.040 0.000 0.752 221 E HN 0.134 nan 8.360 nan 0.000 0.449 222 M N 0.030 119.381 119.600 -0.414 0.000 2.149 222 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 222 M C 2.231 178.478 176.300 -0.088 0.000 1.064 222 M CA 1.625 56.839 55.300 -0.143 0.000 1.102 222 M CB -1.239 31.160 32.600 -0.334 0.000 1.369 222 M HN 0.230 nan 8.290 nan 0.000 0.408 223 A N -0.763 121.978 122.820 -0.132 0.000 1.877 223 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 223 A C 2.362 179.914 177.584 -0.054 0.000 1.186 223 A CA 2.494 54.482 52.037 -0.081 0.000 0.620 223 A CB -1.227 17.722 19.000 -0.085 0.000 0.822 223 A HN 0.471 nan 8.150 nan 0.000 0.443 224 T N -0.799 113.712 114.554 -0.071 0.000 2.951 224 T HA 0.098 4.447 4.350 -0.001 0.000 0.268 224 T C 1.926 176.635 174.700 0.017 0.000 1.073 224 T CA 1.596 63.675 62.100 -0.035 0.000 1.134 224 T CB -0.456 68.381 68.868 -0.051 0.000 0.884 224 T HN 0.531 nan 8.240 nan 0.000 0.479 225 A N 1.051 123.906 122.820 0.057 0.000 1.908 225 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 225 A C 2.614 180.237 177.584 0.065 0.000 1.181 225 A CA 1.918 54.034 52.037 0.131 0.000 0.627 225 A CB -1.180 17.978 19.000 0.262 0.000 0.818 225 A HN 0.617 nan 8.150 nan 0.000 0.445 226 A N -0.139 122.701 122.820 0.033 0.000 2.168 226 A HA 0.072 4.391 4.320 -0.001 0.000 0.215 226 A C 2.333 179.920 177.584 0.006 0.000 1.152 226 A CA 1.887 53.931 52.037 0.011 0.000 0.716 226 A CB -0.579 18.419 19.000 -0.005 0.000 0.794 226 A HN 0.852 nan 8.150 nan 0.000 0.465 227 S N -2.069 113.635 115.700 0.006 0.000 2.412 227 S HA 0.233 4.702 4.470 -0.001 0.000 0.223 227 S C 0.845 175.452 174.600 0.012 0.000 1.048 227 S CA 0.663 58.865 58.200 0.004 0.000 0.954 227 S CB -0.211 62.987 63.200 -0.004 0.000 0.840 227 S HN 0.422 nan 8.310 nan 0.000 0.503 228 S N 0.197 115.910 115.700 0.022 0.000 2.546 228 S HA 0.510 4.979 4.470 -0.001 0.000 0.274 228 S C 0.744 175.367 174.600 0.039 0.000 1.121 228 S CA -0.059 58.156 58.200 0.026 0.000 0.887 228 S CB 1.774 64.987 63.200 0.022 0.000 1.094 228 S HN 0.489 nan 8.310 nan 0.000 0.474 229 S N 2.685 118.406 115.700 0.034 0.000 2.442 229 S HA -0.092 4.378 4.470 -0.001 0.000 0.236 229 S C 1.765 176.394 174.600 0.047 0.000 1.007 229 S CA 1.581 59.804 58.200 0.039 0.000 0.965 229 S CB -0.707 62.511 63.200 0.029 0.000 0.773 229 S HN 0.673 nan 8.310 nan 0.000 0.504 230 S N 2.750 118.477 115.700 0.044 0.000 2.461 230 S HA -0.218 4.251 4.470 -0.001 0.000 0.266 230 S C 1.645 176.284 174.600 0.065 0.000 1.138 230 S CA 2.103 60.333 58.200 0.049 0.000 1.146 230 S CB -0.884 62.344 63.200 0.047 0.000 1.042 230 S HN 0.620 nan 8.310 nan 0.000 0.448 231 L N 0.713 121.995 121.223 0.098 0.000 2.217 231 L HA 0.032 4.371 4.340 -0.001 0.000 0.211 231 L C 0.814 177.735 176.870 0.086 0.000 1.107 231 L CA 0.611 55.535 54.840 0.140 0.000 0.783 231 L CB -0.590 41.628 42.059 0.264 0.000 0.919 231 L HN 0.315 nan 8.230 nan 0.000 0.442 232 E N 1.976 122.218 120.200 0.070 0.000 2.417 232 E HA 0.045 4.394 4.350 -0.001 0.000 0.261 232 E C -0.215 176.404 176.600 0.033 0.000 1.000 232 E CA 0.416 56.846 56.400 0.050 0.000 0.919 232 E CB 0.442 30.171 29.700 0.049 0.000 0.955 232 E HN -0.035 nan 8.360 nan 0.000 0.455 233 K N 2.323 122.738 120.400 0.025 0.000 2.579 233 K HA 0.277 4.596 4.320 -0.001 0.000 0.250 233 K C -0.878 175.753 176.600 0.053 0.000 0.952 233 K CA -0.426 55.872 56.287 0.019 0.000 0.857 233 K CB 1.899 34.382 32.500 -0.027 0.000 1.123 233 K HN 0.369 nan 8.250 nan 0.000 0.433 234 S N 1.755 117.497 115.700 0.070 0.000 2.645 234 S HA 0.494 4.964 4.470 -0.001 0.000 0.266 234 S C -0.636 174.064 174.600 0.167 0.000 1.258 234 S CA -0.458 57.803 58.200 0.101 0.000 0.990 234 S CB 0.616 63.856 63.200 0.067 0.000 0.967 234 S HN 0.563 nan 8.310 nan 0.000 0.556 235 Y N 0.101 120.398 120.300 -0.006 0.000 2.409 235 Y HA 0.279 4.828 4.550 -0.001 0.000 0.321 235 Y C -1.044 174.845 175.900 -0.017 0.000 1.209 235 Y CA -0.601 57.494 58.100 -0.008 0.000 1.086 235 Y CB 0.877 39.336 38.460 -0.003 0.000 1.320 235 Y HN 0.735 nan 8.280 nan 0.000 0.440 236 E N 6.120 126.061 120.200 -0.432 0.000 2.238 236 E HA 0.204 4.553 4.350 -0.001 0.000 0.264 236 E C -1.131 175.036 176.600 -0.720 0.000 1.136 236 E CA -0.456 55.688 56.400 -0.427 0.000 0.929 236 E CB 0.419 29.957 29.700 -0.270 0.000 1.010 236 E HN 0.678 nan 8.360 nan 0.000 0.440 237 L N 7.763 128.756 121.223 -0.385 0.000 2.477 237 L HA 0.119 4.458 4.340 -0.001 0.000 0.272 237 L C -1.840 174.939 176.870 -0.150 0.000 1.157 237 L CA -1.207 53.534 54.840 -0.165 0.000 0.889 237 L CB 0.748 42.807 42.059 0.001 0.000 1.158 237 L HN 0.586 nan 8.230 nan 0.000 0.473 238 P HA -0.299 nan 4.420 nan 0.000 0.222 238 P C 0.998 178.258 177.300 -0.068 0.000 1.157 238 P CA 2.086 65.135 63.100 -0.085 0.000 0.905 238 P CB -0.126 31.562 31.700 -0.021 0.000 0.792 239 D N -2.087 118.284 120.400 -0.047 0.000 2.127 239 D HA -0.169 4.471 4.640 -0.001 0.000 0.190 239 D C 1.702 177.966 176.300 -0.059 0.000 1.000 239 D CA 2.393 56.366 54.000 -0.045 0.000 0.839 239 D CB -0.825 39.950 40.800 -0.042 0.000 0.955 239 D HN 0.355 nan 8.370 nan 0.000 0.446 240 G N -0.218 108.535 108.800 -0.077 0.000 4.386 240 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.183 240 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.183 240 G C -0.067 174.773 174.900 -0.099 0.000 1.226 240 G CA -0.203 44.849 45.100 -0.081 0.000 0.926 240 G HN 0.240 nan 8.290 nan 0.000 0.306 241 Q N 1.912 121.648 119.800 -0.106 0.000 2.536 241 Q HA 0.167 4.506 4.340 -0.001 0.000 0.252 241 Q C 0.232 176.150 176.000 -0.136 0.000 1.321 241 Q CA -0.225 55.498 55.803 -0.134 0.000 0.927 241 Q CB -0.095 28.524 28.738 -0.198 0.000 1.564 241 Q HN 0.276 nan 8.270 nan 0.000 0.518 242 V N 5.565 125.419 119.914 -0.100 0.000 2.459 242 V HA -0.089 4.030 4.120 -0.001 0.000 0.255 242 V C 0.660 176.728 176.094 -0.044 0.000 1.015 242 V CA 0.476 62.737 62.300 -0.065 0.000 1.163 242 V CB -1.424 30.372 31.823 -0.045 0.000 1.109 242 V HN 0.438 nan 8.190 nan 0.000 0.473 243 I N 2.075 122.608 120.570 -0.060 0.000 2.532 243 I HA 0.586 4.755 4.170 -0.001 0.000 0.292 243 I C 0.389 176.569 176.117 0.105 0.000 1.014 243 I CA -0.194 61.059 61.300 -0.078 0.000 1.340 243 I CB 1.313 39.074 38.000 -0.398 0.000 1.422 243 I HN 0.365 nan 8.210 nan 0.000 0.528 244 T N 6.168 120.850 114.554 0.212 0.000 2.829 244 T HA 0.643 4.992 4.350 -0.001 0.000 0.282 244 T C -0.081 174.729 174.700 0.182 0.000 0.990 244 T CA -0.510 61.688 62.100 0.164 0.000 1.028 244 T CB 1.491 70.433 68.868 0.123 0.000 0.951 244 T HN 0.377 nan 8.240 nan 0.000 0.460 245 I N 2.081 122.718 120.570 0.112 0.000 2.466 245 I HA 0.573 4.742 4.170 -0.001 0.000 0.289 245 I C 0.675 176.817 176.117 0.041 0.000 1.026 245 I CA -0.599 60.747 61.300 0.076 0.000 1.078 245 I CB 1.140 39.170 38.000 0.051 0.000 1.249 245 I HN 0.863 nan 8.210 nan 0.000 0.429 246 G N 4.882 113.695 108.800 0.021 0.000 3.069 246 G HA2 0.039 3.998 3.960 -0.001 0.000 0.205 246 G HA3 0.039 3.998 3.960 -0.001 0.000 0.205 246 G C 0.823 175.721 174.900 -0.003 0.000 1.771 246 G CA 0.314 45.436 45.100 0.038 0.000 0.739 246 G HN 0.549 nan 8.290 nan 0.000 0.784 247 N N 1.237 119.886 118.700 -0.085 0.000 2.258 247 N HA -0.103 4.636 4.740 -0.001 0.000 0.187 247 N C 1.486 176.540 175.510 -0.759 0.000 1.012 247 N CA 1.995 54.798 53.050 -0.412 0.000 0.870 247 N CB -0.488 37.852 38.487 -0.246 0.000 0.977 247 N HN 0.444 nan 8.380 nan 0.000 0.434 248 E N 0.661 120.641 120.200 -0.366 0.000 2.114 248 E HA -0.151 4.198 4.350 -0.001 0.000 0.199 248 E C 1.947 178.428 176.600 -0.199 0.000 1.008 248 E CA 1.374 57.608 56.400 -0.277 0.000 0.810 248 E CB -0.254 29.350 29.700 -0.160 0.000 0.739 248 E HN 0.482 nan 8.360 nan 0.000 0.456 249 R N -0.299 120.147 120.500 -0.090 0.000 2.200 249 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 249 R C 2.046 178.555 176.300 0.348 0.000 1.127 249 R CA 1.566 57.729 56.100 0.105 0.000 0.989 249 R CB -0.357 30.015 30.300 0.120 0.000 0.869 249 R HN 0.416 nan 8.270 nan 0.000 0.459 250 F N -1.659 118.481 119.950 0.317 0.000 2.559 250 F HA 0.292 4.818 4.527 -0.001 0.000 0.286 250 F C 1.863 177.793 175.800 0.218 0.000 1.108 250 F CA -0.442 57.679 58.000 0.203 0.000 1.436 250 F CB -0.353 38.666 39.000 0.032 0.000 1.130 250 F HN -0.343 nan 8.300 nan 0.000 0.584 251 R N 0.104 120.533 120.500 -0.119 0.000 2.241 251 R HA -0.110 4.229 4.340 -0.001 0.000 0.224 251 R C 2.084 178.549 176.300 0.276 0.000 1.101 251 R CA 1.102 57.253 56.100 0.084 0.000 0.995 251 R CB -0.703 29.494 30.300 -0.171 0.000 0.870 251 R HN 0.604 nan 8.270 nan 0.000 0.463 252 C N 0.826 120.238 119.300 0.187 0.000 3.529 252 C HA 0.140 4.599 4.460 -0.001 0.000 0.288 252 C C -0.647 174.425 174.990 0.137 0.000 1.353 252 C CA 0.033 59.219 59.018 0.281 0.000 1.705 252 C CB -0.630 27.192 27.740 0.138 0.000 2.156 252 C HN 0.248 nan 8.230 nan 0.000 0.555 253 P HA -0.168 nan 4.420 nan 0.000 0.219 253 P C 1.057 178.354 177.300 -0.005 0.000 1.144 253 P CA 1.638 64.565 63.100 -0.289 0.000 0.806 253 P CB -0.417 30.756 31.700 -0.878 0.000 0.771 254 E N -0.096 120.187 120.200 0.138 0.000 2.208 254 E HA -0.163 4.186 4.350 -0.001 0.000 0.202 254 E C 1.893 178.506 176.600 0.021 0.000 1.014 254 E CA 1.476 57.988 56.400 0.186 0.000 0.819 254 E CB -1.339 28.493 29.700 0.221 0.000 0.735 254 E HN 0.308 nan 8.360 nan 0.000 0.469 255 T N 1.656 116.192 114.554 -0.031 0.000 2.802 255 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 255 T C 2.002 176.554 174.700 -0.247 0.000 1.062 255 T CA 0.834 62.833 62.100 -0.168 0.000 1.133 255 T CB -0.188 68.596 68.868 -0.140 0.000 0.852 255 T HN 0.156 nan 8.240 nan 0.000 0.485 256 L N -0.480 120.576 121.223 -0.278 0.000 1.994 256 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 256 L C 2.244 178.749 176.870 -0.608 0.000 1.071 256 L CA 1.553 56.114 54.840 -0.464 0.000 0.745 256 L CB -0.622 41.069 42.059 -0.615 0.000 0.892 256 L HN 0.254 nan 8.230 nan 0.000 0.431 257 F N -0.423 119.333 119.950 -0.324 0.000 2.206 257 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 257 F C 0.856 176.304 175.800 -0.587 0.000 1.090 257 F CA 0.423 58.103 58.000 -0.534 0.000 1.323 257 F CB -0.242 38.509 39.000 -0.415 0.000 1.028 257 F HN 0.085 nan 8.300 nan 0.000 0.492 258 Q N -0.301 119.217 119.800 -0.470 0.000 2.454 258 Q HA 0.263 4.602 4.340 -0.001 0.000 0.255 258 Q C -2.156 173.545 176.000 -0.498 0.000 1.034 258 Q CA -1.628 53.783 55.803 -0.654 0.000 0.736 258 Q CB 1.460 29.364 28.738 -1.390 0.000 1.210 258 Q HN -0.085 nan 8.270 nan 0.000 0.500 259 P HA -0.168 nan 4.420 nan 0.000 0.223 259 P C 0.909 178.117 177.300 -0.152 0.000 1.151 259 P CA 0.963 63.933 63.100 -0.217 0.000 0.787 259 P CB 0.375 31.971 31.700 -0.172 0.000 0.788 260 S N -1.001 114.617 115.700 -0.138 0.000 2.392 260 S HA -0.242 4.227 4.470 -0.001 0.000 0.232 260 S C 1.753 176.422 174.600 0.115 0.000 1.041 260 S CA 1.318 59.504 58.200 -0.023 0.000 1.026 260 S CB -1.770 61.416 63.200 -0.024 0.000 0.845 260 S HN -0.038 nan 8.310 nan 0.000 0.465 261 F N 2.742 122.586 119.950 -0.176 0.000 2.171 261 F HA 0.080 4.606 4.527 -0.001 0.000 0.300 261 F C 2.292 177.846 175.800 -0.411 0.000 1.090 261 F CA 0.198 58.059 58.000 -0.232 0.000 1.293 261 F CB -0.973 37.843 39.000 -0.308 0.000 1.013 261 F HN 0.382 nan 8.300 nan 0.000 0.486 262 I N -2.876 117.525 120.570 -0.283 0.000 3.030 262 I HA 0.374 4.544 4.170 -0.001 0.000 0.270 262 I C 1.176 177.256 176.117 -0.061 0.000 1.211 262 I CA 0.827 61.964 61.300 -0.270 0.000 1.479 262 I CB -0.659 37.178 38.000 -0.272 0.000 1.105 262 I HN 0.152 nan 8.210 nan 0.000 0.447 263 G N 2.738 111.516 108.800 -0.037 0.000 2.871 263 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.262 263 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.262 263 G C -0.523 174.360 174.900 -0.027 0.000 1.126 263 G CA 0.132 45.228 45.100 -0.007 0.000 1.130 263 G HN 0.477 nan 8.290 nan 0.000 0.549 264 M N 0.253 119.824 119.600 -0.047 0.000 2.457 264 M HA 0.538 5.017 4.480 -0.001 0.000 0.300 264 M C -0.237 176.032 176.300 -0.052 0.000 1.141 264 M CA -0.943 54.325 55.300 -0.054 0.000 0.901 264 M CB 1.303 33.856 32.600 -0.078 0.000 1.687 264 M HN -0.010 nan 8.290 nan 0.000 0.449 265 E N 2.559 122.733 120.200 -0.043 0.000 2.773 265 E HA 0.205 4.554 4.350 -0.001 0.000 0.302 265 E C -0.967 175.604 176.600 -0.049 0.000 1.574 265 E CA 0.067 56.444 56.400 -0.039 0.000 1.775 265 E CB -0.277 29.407 29.700 -0.027 0.000 1.413 265 E HN 0.446 nan 8.360 nan 0.000 0.471 266 S N 0.095 115.755 115.700 -0.067 0.000 2.536 266 S HA 0.671 5.140 4.470 -0.001 0.000 0.298 266 S C -0.037 174.515 174.600 -0.080 0.000 1.083 266 S CA -0.700 57.456 58.200 -0.074 0.000 0.995 266 S CB 1.985 65.128 63.200 -0.095 0.000 1.058 266 S HN 0.400 nan 8.310 nan 0.000 0.488 267 A N 1.653 124.437 122.820 -0.060 0.000 2.346 267 A HA 0.687 5.007 4.320 -0.001 0.000 0.252 267 A C 0.748 178.270 177.584 -0.103 0.000 1.089 267 A CA -0.102 51.907 52.037 -0.047 0.000 0.797 267 A CB -0.311 18.691 19.000 0.003 0.000 1.047 267 A HN 0.885 nan 8.150 nan 0.000 0.494 268 G N -0.662 108.052 108.800 -0.142 0.000 2.507 268 G HA2 0.414 4.373 3.960 -0.001 0.000 0.271 268 G HA3 0.414 4.373 3.960 -0.001 0.000 0.271 268 G C 0.926 175.662 174.900 -0.273 0.000 1.189 268 G CA -0.564 44.333 45.100 -0.338 0.000 0.859 268 G HN 0.522 nan 8.290 nan 0.000 0.542 269 I N 1.111 121.465 120.570 -0.360 0.000 2.229 269 I HA -0.309 3.860 4.170 -0.001 0.000 0.250 269 I C 2.588 178.676 176.117 -0.050 0.000 1.096 269 I CA 2.081 63.216 61.300 -0.275 0.000 1.358 269 I CB -1.111 36.599 38.000 -0.484 0.000 1.047 269 I HN 0.828 nan 8.210 nan 0.000 0.422 270 H N -0.547 118.595 119.070 0.120 0.000 2.421 270 H HA -0.132 4.424 4.556 -0.001 0.000 0.298 270 H C 1.952 177.367 175.328 0.146 0.000 1.087 270 H CA 1.307 57.488 56.048 0.223 0.000 1.330 270 H CB -0.197 29.753 29.762 0.313 0.000 1.388 270 H HN 0.481 nan 8.280 nan 0.000 0.526 271 E N 1.244 121.706 120.200 0.438 0.000 2.102 271 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 271 E C 2.413 179.141 176.600 0.215 0.000 0.971 271 E CA 1.027 57.620 56.400 0.321 0.000 0.821 271 E CB 0.247 30.135 29.700 0.313 0.000 0.777 271 E HN 0.583 nan 8.360 nan 0.000 0.460 272 T N -1.401 113.223 114.554 0.118 0.000 2.737 272 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 272 T C 2.009 176.735 174.700 0.044 0.000 1.040 272 T CA 1.807 63.934 62.100 0.046 0.000 1.142 272 T CB -0.787 68.074 68.868 -0.012 0.000 0.861 272 T HN -0.022 nan 8.240 nan 0.000 0.456 273 T N 0.653 115.258 114.554 0.085 0.000 2.652 273 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 273 T C 1.452 176.208 174.700 0.094 0.000 1.039 273 T CA 1.625 63.770 62.100 0.075 0.000 1.153 273 T CB -0.636 68.300 68.868 0.113 0.000 0.863 273 T HN 0.580 nan 8.240 nan 0.000 0.428 274 Y N 2.222 122.566 120.300 0.073 0.000 2.145 274 Y HA -0.122 4.427 4.550 -0.001 0.000 0.286 274 Y C 2.088 178.011 175.900 0.038 0.000 1.145 274 Y CA 1.575 59.735 58.100 0.099 0.000 1.148 274 Y CB -0.804 37.725 38.460 0.114 0.000 0.981 274 Y HN 0.335 nan 8.280 nan 0.000 0.507 275 N N -0.548 118.084 118.700 -0.113 0.000 2.166 275 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 275 N C 2.035 177.437 175.510 -0.180 0.000 1.019 275 N CA 1.303 54.238 53.050 -0.191 0.000 0.856 275 N CB -0.242 38.212 38.487 -0.054 0.000 0.993 275 N HN 0.472 nan 8.380 nan 0.000 0.426 276 S N 1.410 117.028 115.700 -0.136 0.000 2.356 276 S HA -0.086 4.383 4.470 -0.001 0.000 0.223 276 S C 1.906 176.370 174.600 -0.227 0.000 1.032 276 S CA 0.746 58.853 58.200 -0.154 0.000 1.005 276 S CB -0.400 62.728 63.200 -0.120 0.000 0.867 276 S HN 0.134 nan 8.310 nan 0.000 0.449 277 I N 1.591 122.004 120.570 -0.261 0.000 2.315 277 I HA -0.045 4.124 4.170 -0.001 0.000 0.248 277 I C 2.570 178.518 176.117 -0.281 0.000 1.117 277 I CA 1.142 62.242 61.300 -0.333 0.000 1.404 277 I CB -1.340 36.338 38.000 -0.536 0.000 1.071 277 I HN 0.326 nan 8.210 nan 0.000 0.419 278 M N 0.641 120.043 119.600 -0.330 0.000 2.159 278 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 278 M C 2.100 178.294 176.300 -0.177 0.000 1.063 278 M CA 1.414 56.539 55.300 -0.291 0.000 1.110 278 M CB -1.002 31.321 32.600 -0.461 0.000 1.374 278 M HN 0.209 nan 8.290 nan 0.000 0.411 279 K N -0.767 119.529 120.400 -0.173 0.000 2.281 279 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 279 K C 0.715 177.234 176.600 -0.134 0.000 1.046 279 K CA 0.310 56.536 56.287 -0.102 0.000 0.938 279 K CB -0.084 32.353 32.500 -0.106 0.000 0.737 279 K HN 0.303 nan 8.250 nan 0.000 0.458 280 C N 1.105 120.262 119.300 -0.238 0.000 2.382 280 C HA 0.166 4.625 4.460 -0.001 0.000 0.363 280 C C 0.355 175.285 174.990 -0.100 0.000 1.213 280 C CA -1.219 57.644 59.018 -0.258 0.000 2.363 280 C CB 0.694 28.255 27.740 -0.299 0.000 2.397 280 C HN 0.382 nan 8.230 nan 0.000 0.573 281 D N 0.680 121.046 120.400 -0.057 0.000 2.571 281 D HA -0.022 4.617 4.640 -0.001 0.000 0.231 281 D C 1.013 177.264 176.300 -0.081 0.000 1.133 281 D CA 0.508 54.474 54.000 -0.057 0.000 0.862 281 D CB 0.396 41.154 40.800 -0.070 0.000 1.179 281 D HN 0.531 nan 8.370 nan 0.000 0.474 282 I N 1.705 122.249 120.570 -0.045 0.000 2.617 282 I HA -0.132 4.038 4.170 -0.001 0.000 0.256 282 I C 0.782 176.901 176.117 0.003 0.000 1.167 282 I CA 1.076 62.366 61.300 -0.016 0.000 1.469 282 I CB 0.259 38.260 38.000 0.002 0.000 1.098 282 I HN 0.369 nan 8.210 nan 0.000 0.436 283 D N 1.169 121.560 120.400 -0.016 0.000 2.323 283 D HA 0.014 4.654 4.640 -0.001 0.000 0.218 283 D C 2.258 178.558 176.300 0.000 0.000 0.973 283 D CA 1.346 55.349 54.000 0.006 0.000 0.890 283 D CB 0.175 40.977 40.800 0.004 0.000 1.011 283 D HN 0.539 nan 8.370 nan 0.000 0.499 284 I N -0.372 120.153 120.570 -0.074 0.000 2.454 284 I HA -0.140 4.029 4.170 -0.001 0.000 0.254 284 I C 2.166 178.253 176.117 -0.050 0.000 1.156 284 I CA 0.707 61.941 61.300 -0.111 0.000 1.433 284 I CB -0.352 37.378 38.000 -0.450 0.000 1.082 284 I HN -0.227 nan 8.210 nan 0.000 0.432 285 R N 1.565 122.032 120.500 -0.056 0.000 2.165 285 R HA -0.268 4.071 4.340 -0.001 0.000 0.254 285 R C 2.268 178.647 176.300 0.132 0.000 1.153 285 R CA 2.290 58.368 56.100 -0.037 0.000 0.971 285 R CB -0.557 29.762 30.300 0.031 0.000 0.878 285 R HN 0.317 nan 8.270 nan 0.000 0.449 286 K N 0.904 121.420 120.400 0.194 0.000 2.074 286 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 286 K C 1.470 178.179 176.600 0.182 0.000 1.048 286 K CA 1.969 58.390 56.287 0.223 0.000 0.926 286 K CB -0.201 32.374 32.500 0.124 0.000 0.713 286 K HN 0.198 nan 8.250 nan 0.000 0.444 287 D N -0.343 120.133 120.400 0.127 0.000 2.117 287 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 287 D C 1.839 178.191 176.300 0.087 0.000 0.982 287 D CA 0.853 54.921 54.000 0.112 0.000 0.828 287 D CB -0.071 40.818 40.800 0.148 0.000 0.967 287 D HN 0.061 nan 8.370 nan 0.000 0.464 288 L N 0.513 121.761 121.223 0.042 0.000 1.955 288 L HA -0.201 4.138 4.340 -0.001 0.000 0.213 288 L C 2.423 179.280 176.870 -0.021 0.000 1.072 288 L CA 1.465 56.278 54.840 -0.045 0.000 0.755 288 L CB -1.456 40.497 42.059 -0.177 0.000 0.888 288 L HN 0.053 nan 8.230 nan 0.000 0.432 289 Y N -0.130 120.184 120.300 0.024 0.000 2.062 289 Y HA -0.334 4.215 4.550 -0.001 0.000 0.276 289 Y C 2.521 178.438 175.900 0.027 0.000 1.189 289 Y CA 1.613 59.731 58.100 0.031 0.000 1.130 289 Y CB -1.256 37.227 38.460 0.037 0.000 0.959 289 Y HN 0.208 nan 8.280 nan 0.000 0.499 290 A N -0.500 122.443 122.820 0.206 0.000 2.070 290 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 290 A C 1.075 178.707 177.584 0.079 0.000 1.159 290 A CA 1.447 53.553 52.037 0.116 0.000 0.656 290 A CB -0.426 18.628 19.000 0.091 0.000 0.800 290 A HN 0.472 nan 8.150 nan 0.000 0.453 291 N N 1.095 119.835 118.700 0.066 0.000 2.818 291 N HA 0.115 4.854 4.740 -0.001 0.000 0.301 291 N C -1.433 174.092 175.510 0.026 0.000 1.821 291 N CA -0.224 52.847 53.050 0.036 0.000 0.930 291 N CB 0.351 38.846 38.487 0.013 0.000 1.263 291 N HN 0.228 nan 8.380 nan 0.000 0.487 292 N N 0.605 119.334 118.700 0.048 0.000 2.421 292 N HA 0.099 4.839 4.740 -0.001 0.000 0.260 292 N C -0.362 175.165 175.510 0.027 0.000 1.173 292 N CA 0.184 53.257 53.050 0.038 0.000 0.960 292 N CB 0.856 39.387 38.487 0.075 0.000 1.273 292 N HN 0.068 nan 8.380 nan 0.000 0.497 293 V N 3.350 123.268 119.914 0.006 0.000 2.532 293 V HA 0.459 4.578 4.120 -0.001 0.000 0.295 293 V C 0.405 176.501 176.094 0.004 0.000 1.041 293 V CA -0.609 61.693 62.300 0.003 0.000 0.926 293 V CB 1.433 33.247 31.823 -0.015 0.000 0.992 293 V HN 0.530 nan 8.190 nan 0.000 0.457 294 M N 3.413 123.019 119.600 0.010 0.000 2.664 294 M HA 0.772 5.252 4.480 -0.001 0.000 0.314 294 M C -0.396 175.904 176.300 -0.001 0.000 1.200 294 M CA -0.324 54.980 55.300 0.007 0.000 0.916 294 M CB 2.407 35.017 32.600 0.017 0.000 1.717 294 M HN 0.813 nan 8.290 nan 0.000 0.470 295 S N -0.255 115.439 115.700 -0.009 0.000 2.595 295 S HA 0.942 5.411 4.470 -0.001 0.000 0.270 295 S C -0.432 174.151 174.600 -0.027 0.000 1.145 295 S CA -0.212 57.981 58.200 -0.011 0.000 0.825 295 S CB 1.552 64.754 63.200 0.002 0.000 1.107 295 S HN 1.465 nan 8.310 nan 0.000 0.461 296 G N 0.619 109.398 108.800 -0.036 0.000 2.464 296 G HA2 0.318 4.277 3.960 -0.001 0.000 0.216 296 G HA3 0.318 4.277 3.960 -0.001 0.000 0.216 296 G C 0.455 175.291 174.900 -0.106 0.000 1.186 296 G CA 0.216 45.283 45.100 -0.054 0.000 1.010 296 G HN 1.849 nan 8.290 nan 0.000 0.585 297 G N -1.493 107.230 108.800 -0.129 0.000 2.805 297 G HA2 0.362 4.321 3.960 -0.001 0.000 0.214 297 G HA3 0.362 4.321 3.960 -0.001 0.000 0.214 297 G C 1.835 176.576 174.900 -0.264 0.000 1.220 297 G CA 1.806 46.800 45.100 -0.177 0.000 0.854 297 G HN 1.815 nan 8.290 nan 0.000 0.623 298 T N 1.294 115.693 114.554 -0.258 0.000 2.996 298 T HA -0.135 4.214 4.350 -0.001 0.000 0.271 298 T C 2.188 176.645 174.700 -0.406 0.000 1.126 298 T CA 1.909 63.781 62.100 -0.379 0.000 1.103 298 T CB -0.728 68.051 68.868 -0.147 0.000 0.870 298 T HN 0.420 nan 8.240 nan 0.000 0.528 299 T N -1.290 113.119 114.554 -0.241 0.000 3.113 299 T HA 0.229 4.578 4.350 -0.001 0.000 0.256 299 T C 1.544 176.154 174.700 -0.149 0.000 1.131 299 T CA 0.025 62.045 62.100 -0.134 0.000 1.074 299 T CB -0.409 68.415 68.868 -0.073 0.000 0.944 299 T HN 0.163 nan 8.240 nan 0.000 0.516 300 M N 0.931 120.362 119.600 -0.282 0.000 2.630 300 M HA 0.254 4.733 4.480 -0.001 0.000 0.254 300 M C -0.654 175.595 176.300 -0.084 0.000 1.092 300 M CA -0.336 54.851 55.300 -0.187 0.000 1.087 300 M CB -0.781 31.692 32.600 -0.211 0.000 1.453 300 M HN 0.184 nan 8.290 nan 0.000 0.509 301 Y N 1.144 121.477 120.300 0.054 0.000 2.717 301 Y HA 0.128 4.677 4.550 -0.001 0.000 0.330 301 Y C -1.866 174.102 175.900 0.113 0.000 1.217 301 Y CA -2.401 55.756 58.100 0.094 0.000 1.506 301 Y CB -0.981 37.553 38.460 0.124 0.000 1.268 301 Y HN 0.072 nan 8.280 nan 0.000 0.561 302 P HA 0.154 nan 4.420 nan 0.000 0.263 302 P C 0.677 178.110 177.300 0.221 0.000 1.345 302 P CA 1.191 64.433 63.100 0.236 0.000 1.119 302 P CB 0.070 31.911 31.700 0.236 0.000 1.363 303 G N 2.825 111.724 108.800 0.165 0.000 2.551 303 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.186 303 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.186 303 G C 0.899 175.863 174.900 0.108 0.000 1.002 303 G CA -0.002 45.162 45.100 0.107 0.000 0.723 303 G HN 0.489 nan 8.290 nan 0.000 0.481 304 I N 1.440 122.115 120.570 0.176 0.000 2.248 304 I HA -0.061 4.108 4.170 -0.001 0.000 0.248 304 I C 2.832 179.057 176.117 0.181 0.000 1.107 304 I CA 2.395 63.833 61.300 0.229 0.000 1.373 304 I CB -0.004 38.168 38.000 0.286 0.000 1.055 304 I HN 0.363 nan 8.210 nan 0.000 0.418 305 A N 0.115 123.010 122.820 0.125 0.000 1.854 305 A HA -0.246 4.074 4.320 -0.001 0.000 0.214 305 A C 1.869 179.498 177.584 0.074 0.000 1.192 305 A CA 2.104 54.200 52.037 0.098 0.000 0.611 305 A CB -0.905 18.140 19.000 0.074 0.000 0.832 305 A HN 0.470 nan 8.150 nan 0.000 0.442 306 D N -1.080 119.351 120.400 0.052 0.000 2.144 306 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 306 D C 2.180 178.483 176.300 0.005 0.000 0.984 306 D CA 1.072 55.087 54.000 0.025 0.000 0.834 306 D CB -0.097 40.712 40.800 0.014 0.000 0.955 306 D HN 0.294 nan 8.370 nan 0.000 0.465 307 R N 0.250 120.748 120.500 -0.003 0.000 2.075 307 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 307 R C 1.921 178.202 176.300 -0.033 0.000 1.126 307 R CA 0.868 56.926 56.100 -0.070 0.000 0.963 307 R CB -0.128 30.071 30.300 -0.168 0.000 0.858 307 R HN 0.200 nan 8.270 nan 0.000 0.435 308 M N 0.523 120.173 119.600 0.084 0.000 2.260 308 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 308 M C 2.021 178.373 176.300 0.086 0.000 1.066 308 M CA 1.521 56.912 55.300 0.152 0.000 1.082 308 M CB -0.669 32.044 32.600 0.187 0.000 1.388 308 M HN 0.111 nan 8.290 nan 0.000 0.419 309 Q N 0.388 120.215 119.800 0.046 0.000 2.083 309 Q HA -0.060 4.279 4.340 -0.001 0.000 0.198 309 Q C 2.026 178.019 176.000 -0.011 0.000 0.969 309 Q CA 1.340 57.156 55.803 0.022 0.000 0.838 309 Q CB 0.037 28.784 28.738 0.016 0.000 0.900 309 Q HN 0.184 nan 8.270 nan 0.000 0.436 310 K N 0.396 120.776 120.400 -0.034 0.000 1.991 310 K HA -0.171 4.148 4.320 -0.001 0.000 0.212 310 K C 1.884 178.440 176.600 -0.073 0.000 1.049 310 K CA 1.535 57.785 56.287 -0.062 0.000 0.932 310 K CB -0.169 32.280 32.500 -0.086 0.000 0.717 310 K HN 0.313 nan 8.250 nan 0.000 0.441 311 E N 0.500 120.658 120.200 -0.069 0.000 2.017 311 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 311 E C 2.261 178.826 176.600 -0.058 0.000 0.997 311 E CA 1.071 57.422 56.400 -0.082 0.000 0.804 311 E CB -0.284 29.415 29.700 -0.001 0.000 0.757 311 E HN 0.333 nan 8.360 nan 0.000 0.448 312 I N 1.239 121.825 120.570 0.027 0.000 2.394 312 I HA -0.178 3.991 4.170 -0.001 0.000 0.251 312 I C 2.209 178.310 176.117 -0.027 0.000 1.136 312 I CA 1.008 62.342 61.300 0.056 0.000 1.425 312 I CB -0.314 37.777 38.000 0.152 0.000 1.079 312 I HN 0.036 nan 8.210 nan 0.000 0.425 313 T N 0.664 115.185 114.554 -0.055 0.000 2.915 313 T HA -0.042 4.307 4.350 -0.001 0.000 0.269 313 T C 2.003 176.623 174.700 -0.134 0.000 1.071 313 T CA 1.198 63.237 62.100 -0.102 0.000 1.132 313 T CB -0.127 68.695 68.868 -0.077 0.000 0.878 313 T HN 0.460 nan 8.240 nan 0.000 0.479 314 A N 1.254 123.992 122.820 -0.137 0.000 1.970 314 A HA 0.164 4.484 4.320 -0.001 0.000 0.216 314 A C 2.172 179.625 177.584 -0.220 0.000 1.170 314 A CA 0.560 52.502 52.037 -0.159 0.000 0.645 314 A CB -0.443 18.466 19.000 -0.151 0.000 0.816 314 A HN 0.301 nan 8.150 nan 0.000 0.447 315 L N -0.445 120.621 121.223 -0.261 0.000 1.994 315 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 315 L C 1.696 178.164 176.870 -0.669 0.000 1.071 315 L CA 1.598 56.175 54.840 -0.440 0.000 0.745 315 L CB -1.700 40.147 42.059 -0.353 0.000 0.892 315 L HN 0.405 nan 8.230 nan 0.000 0.431 316 A N -0.508 122.050 122.820 -0.438 0.000 2.293 316 A HA 0.481 4.801 4.320 -0.001 0.000 0.302 316 A C -2.131 175.314 177.584 -0.231 0.000 1.119 316 A CA -1.278 50.550 52.037 -0.349 0.000 0.823 316 A CB -0.158 18.711 19.000 -0.218 0.000 1.097 316 A HN 0.047 nan 8.150 nan 0.000 0.491 317 P HA 0.005 nan 4.420 nan 0.000 0.261 317 P C 0.716 177.944 177.300 -0.120 0.000 1.173 317 P CA 0.516 63.556 63.100 -0.100 0.000 0.760 317 P CB 0.590 32.265 31.700 -0.042 0.000 0.783 318 S N 1.393 117.035 115.700 -0.097 0.000 2.420 318 S HA -0.154 4.315 4.470 -0.001 0.000 0.237 318 S C 1.441 175.988 174.600 -0.089 0.000 1.023 318 S CA 1.940 60.085 58.200 -0.093 0.000 0.991 318 S CB -0.968 62.190 63.200 -0.070 0.000 0.792 318 S HN 0.675 nan 8.310 nan 0.000 0.488 319 T N -0.973 113.533 114.554 -0.079 0.000 3.252 319 T HA 0.271 4.620 4.350 -0.001 0.000 0.250 319 T C 1.203 175.848 174.700 -0.091 0.000 1.123 319 T CA 0.020 62.079 62.100 -0.067 0.000 1.006 319 T CB -0.297 68.545 68.868 -0.044 0.000 0.992 319 T HN 0.056 nan 8.240 nan 0.000 0.547 320 M N 1.656 121.162 119.600 -0.156 0.000 2.279 320 M HA 0.173 4.652 4.480 -0.001 0.000 0.264 320 M C 0.928 177.107 176.300 -0.202 0.000 1.062 320 M CA 0.840 55.984 55.300 -0.260 0.000 1.099 320 M CB -0.814 31.481 32.600 -0.509 0.000 1.394 320 M HN 0.435 nan 8.290 nan 0.000 0.426 321 K N 1.260 121.585 120.400 -0.125 0.000 4.326 321 K HA -0.156 4.163 4.320 -0.001 0.000 0.299 321 K C -1.425 175.167 176.600 -0.014 0.000 1.005 321 K CA 0.007 56.264 56.287 -0.049 0.000 0.935 321 K CB -1.514 30.980 32.500 -0.011 0.000 1.551 321 K HN 0.435 nan 8.250 nan 0.000 0.438 322 I N 2.239 122.793 120.570 -0.027 0.000 2.437 322 I HA 0.324 4.494 4.170 -0.001 0.000 0.298 322 I C 0.134 176.287 176.117 0.060 0.000 0.984 322 I CA -0.481 60.849 61.300 0.050 0.000 1.214 322 I CB 1.675 39.689 38.000 0.023 0.000 1.365 322 I HN 0.270 nan 8.210 nan 0.000 0.469 323 K N 6.730 127.184 120.400 0.090 0.000 2.656 323 K HA 0.392 4.711 4.320 -0.001 0.000 0.253 323 K C -1.484 175.158 176.600 0.070 0.000 1.002 323 K CA -0.569 55.757 56.287 0.065 0.000 0.880 323 K CB 1.139 33.669 32.500 0.051 0.000 1.232 323 K HN 0.424 nan 8.250 nan 0.000 0.456 324 I N 5.544 126.153 120.570 0.065 0.000 2.352 324 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 324 I C 0.052 176.199 176.117 0.049 0.000 1.036 324 I CA -0.607 60.731 61.300 0.063 0.000 1.336 324 I CB 0.255 38.300 38.000 0.073 0.000 1.407 324 I HN 0.484 nan 8.210 nan 0.000 0.497 325 I N 5.142 125.736 120.570 0.040 0.000 2.530 325 I HA 0.649 4.818 4.170 -0.001 0.000 0.297 325 I C 0.179 176.314 176.117 0.031 0.000 1.011 325 I CA -0.304 61.015 61.300 0.033 0.000 1.107 325 I CB 2.063 40.078 38.000 0.024 0.000 1.285 325 I HN 0.687 nan 8.210 nan 0.000 0.436 326 A N 6.213 129.052 122.820 0.032 0.000 2.768 326 A HA 0.703 5.022 4.320 -0.001 0.000 0.299 326 A C -2.687 174.913 177.584 0.026 0.000 1.171 326 A CA -1.336 50.718 52.037 0.028 0.000 0.759 326 A CB 0.045 19.067 19.000 0.036 0.000 1.267 326 A HN 0.442 nan 8.150 nan 0.000 0.421 327 P HA 0.027 nan 4.420 nan 0.000 0.261 327 P C -1.906 175.411 177.300 0.028 0.000 1.165 327 P CA -0.283 62.835 63.100 0.031 0.000 0.759 327 P CB 0.568 32.290 31.700 0.037 0.000 0.772 328 P HA -0.194 nan 4.420 nan 0.000 0.218 328 P C 1.133 178.450 177.300 0.028 0.000 1.148 328 P CA 1.319 64.437 63.100 0.029 0.000 0.822 328 P CB -0.168 31.553 31.700 0.036 0.000 0.784 329 E N 0.933 121.163 120.200 0.051 0.000 2.526 329 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 329 E C 1.548 178.176 176.600 0.046 0.000 1.091 329 E CA 0.339 56.787 56.400 0.079 0.000 0.880 329 E CB -0.935 28.847 29.700 0.137 0.000 0.873 329 E HN 0.397 nan 8.360 nan 0.000 0.527 330 R N 1.484 121.988 120.500 0.006 0.000 2.226 330 R HA -0.137 4.202 4.340 -0.001 0.000 0.246 330 R C 1.508 177.779 176.300 -0.049 0.000 1.161 330 R CA 1.029 57.125 56.100 -0.008 0.000 0.997 330 R CB -0.397 29.892 30.300 -0.018 0.000 0.870 330 R HN -0.057 nan 8.270 nan 0.000 0.465 331 K N 0.136 120.438 120.400 -0.163 0.000 2.211 331 K HA -0.125 4.194 4.320 -0.001 0.000 0.203 331 K C 0.952 177.468 176.600 -0.140 0.000 1.050 331 K CA 1.230 57.357 56.287 -0.267 0.000 0.945 331 K CB -0.061 32.109 32.500 -0.550 0.000 0.732 331 K HN 0.387 nan 8.250 nan 0.000 0.451 332 Y N 0.347 120.673 120.300 0.044 0.000 2.467 332 Y HA 0.170 4.719 4.550 -0.001 0.000 0.250 332 Y C 2.070 178.064 175.900 0.155 0.000 1.155 332 Y CA -0.592 57.568 58.100 0.100 0.000 1.249 332 Y CB 0.026 38.532 38.460 0.077 0.000 1.146 332 Y HN -0.081 nan 8.280 nan 0.000 0.524 333 S N -0.019 115.819 115.700 0.230 0.000 2.380 333 S HA -0.198 4.272 4.470 -0.001 0.000 0.229 333 S C 2.179 176.866 174.600 0.145 0.000 1.043 333 S CA 1.796 60.093 58.200 0.161 0.000 1.038 333 S CB -0.703 62.551 63.200 0.089 0.000 0.872 333 S HN 0.292 nan 8.310 nan 0.000 0.456 334 V N -0.463 119.537 119.914 0.144 0.000 2.594 334 V HA -0.174 3.945 4.120 -0.001 0.000 0.253 334 V C 1.802 177.960 176.094 0.106 0.000 1.069 334 V CA 1.560 63.925 62.300 0.108 0.000 1.082 334 V CB -0.665 31.221 31.823 0.105 0.000 0.680 334 V HN 0.630 nan 8.190 nan 0.000 0.469 335 W N 0.081 121.422 121.300 0.067 0.000 2.481 335 W HA 0.016 4.675 4.660 -0.001 0.000 0.293 335 W C 2.239 178.778 176.519 0.032 0.000 1.201 335 W CA 0.755 58.127 57.345 0.046 0.000 1.328 335 W CB 0.114 29.599 29.460 0.042 0.000 1.112 335 W HN 0.080 nan 8.180 nan 0.000 0.546 336 I N 0.731 121.462 120.570 0.269 0.000 2.163 336 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 336 I C 2.537 178.638 176.117 -0.027 0.000 1.085 336 I CA 1.919 63.308 61.300 0.148 0.000 1.347 336 I CB -2.209 35.892 38.000 0.168 0.000 1.044 336 I HN 0.171 nan 8.210 nan 0.000 0.408 337 G N 0.825 109.621 108.800 -0.007 0.000 2.469 337 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 337 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 337 G C 1.766 176.565 174.900 -0.168 0.000 1.150 337 G CA 1.072 46.154 45.100 -0.030 0.000 0.763 337 G HN 0.505 nan 8.290 nan 0.000 0.561 338 G N 0.258 108.904 108.800 -0.256 0.000 2.433 338 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 338 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 338 G C 2.102 176.706 174.900 -0.494 0.000 1.186 338 G CA 1.626 46.483 45.100 -0.404 0.000 0.779 338 G HN 0.504 nan 8.290 nan 0.000 0.543 339 S N 0.235 115.523 115.700 -0.687 0.000 2.353 339 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 339 S C 2.452 176.905 174.600 -0.245 0.000 1.035 339 S CA 1.326 59.186 58.200 -0.568 0.000 1.025 339 S CB -0.324 62.532 63.200 -0.572 0.000 0.902 339 S HN 0.358 nan 8.310 nan 0.000 0.440 340 I N 0.872 121.318 120.570 -0.206 0.000 2.142 340 I HA -0.159 4.010 4.170 -0.001 0.000 0.240 340 I C 2.395 178.391 176.117 -0.201 0.000 1.078 340 I CA 1.045 62.258 61.300 -0.144 0.000 1.343 340 I CB -0.422 37.511 38.000 -0.113 0.000 1.046 340 I HN 0.314 nan 8.210 nan 0.000 0.405 341 L N 1.118 122.137 121.223 -0.340 0.000 2.046 341 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 341 L C 2.564 179.188 176.870 -0.410 0.000 1.077 341 L CA 2.058 56.550 54.840 -0.579 0.000 0.747 341 L CB -0.666 40.852 42.059 -0.902 0.000 0.896 341 L HN 0.204 nan 8.230 nan 0.000 0.432 342 A N -1.711 121.014 122.820 -0.159 0.000 1.933 342 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 342 A C 2.185 179.970 177.584 0.334 0.000 1.175 342 A CA 1.790 54.020 52.037 0.322 0.000 0.628 342 A CB -0.775 18.405 19.000 0.299 0.000 0.814 342 A HN 0.482 nan 8.150 nan 0.000 0.444 343 S N -0.351 115.409 115.700 0.100 0.000 2.720 343 S HA 0.264 4.733 4.470 -0.001 0.000 0.222 343 S C 0.257 174.892 174.600 0.058 0.000 0.958 343 S CA -0.072 58.167 58.200 0.065 0.000 0.943 343 S CB -0.426 62.786 63.200 0.021 0.000 0.779 343 S HN 0.400 nan 8.310 nan 0.000 0.526 344 L N 1.624 122.899 121.223 0.087 0.000 2.265 344 L HA 0.243 4.583 4.340 -0.001 0.000 0.288 344 L C 1.159 178.107 176.870 0.130 0.000 1.058 344 L CA -0.427 54.452 54.840 0.065 0.000 0.809 344 L CB 1.326 43.370 42.059 -0.026 0.000 1.179 344 L HN 0.133 nan 8.230 nan 0.000 0.429 345 S N 0.545 116.286 115.700 0.069 0.000 2.383 345 S HA -0.164 4.305 4.470 -0.001 0.000 0.229 345 S C 1.656 176.295 174.600 0.065 0.000 1.030 345 S CA 1.879 60.113 58.200 0.056 0.000 1.002 345 S CB -0.138 63.078 63.200 0.026 0.000 0.829 345 S HN 0.802 nan 8.310 nan 0.000 0.467 346 T N 0.639 115.236 114.554 0.072 0.000 3.055 346 T HA 0.119 4.468 4.350 -0.001 0.000 0.265 346 T C 1.161 175.924 174.700 0.106 0.000 1.111 346 T CA 0.472 62.612 62.100 0.068 0.000 1.118 346 T CB -0.216 68.683 68.868 0.051 0.000 0.909 346 T HN 0.464 nan 8.240 nan 0.000 0.501 347 F N 1.270 121.206 119.950 -0.023 0.000 2.714 347 F HA 0.283 4.809 4.527 -0.001 0.000 0.294 347 F C 2.198 178.056 175.800 0.095 0.000 1.120 347 F CA -0.111 57.863 58.000 -0.042 0.000 1.398 347 F CB 0.038 38.959 39.000 -0.131 0.000 1.120 347 F HN -0.090 nan 8.300 nan 0.000 0.589 348 Q N 0.844 120.748 119.800 0.174 0.000 2.217 348 Q HA -0.276 4.063 4.340 -0.001 0.000 0.209 348 Q C 1.819 177.868 176.000 0.082 0.000 0.988 348 Q CA 2.038 57.928 55.803 0.145 0.000 0.878 348 Q CB -0.289 28.469 28.738 0.033 0.000 0.909 348 Q HN 0.413 nan 8.270 nan 0.000 0.424 349 Q N -1.072 118.722 119.800 -0.011 0.000 2.291 349 Q HA 0.007 4.347 4.340 -0.001 0.000 0.205 349 Q C 1.658 177.603 176.000 -0.091 0.000 0.970 349 Q CA 1.308 57.090 55.803 -0.035 0.000 0.876 349 Q CB -0.053 28.663 28.738 -0.037 0.000 0.935 349 Q HN 0.479 nan 8.270 nan 0.000 0.455 350 M N -1.592 117.814 119.600 -0.322 0.000 2.506 350 M HA -0.006 4.473 4.480 -0.001 0.000 0.260 350 M C -0.358 175.728 176.300 -0.356 0.000 1.104 350 M CA 0.048 55.061 55.300 -0.478 0.000 1.112 350 M CB 0.105 32.123 32.600 -0.971 0.000 1.401 350 M HN 0.124 nan 8.290 nan 0.000 0.473 351 W N 1.216 122.275 121.300 -0.401 0.000 2.274 351 W HA 0.020 4.679 4.660 -0.001 0.000 0.345 351 W C -0.218 176.363 176.519 0.104 0.000 1.265 351 W CA -0.271 57.045 57.345 -0.049 0.000 1.293 351 W CB -0.097 29.335 29.460 -0.047 0.000 1.175 351 W HN -0.063 nan 8.180 nan 0.000 0.577 352 I N 3.110 123.944 120.570 0.439 0.000 2.337 352 I HA 0.074 4.243 4.170 -0.001 0.000 0.291 352 I C 0.964 177.322 176.117 0.401 0.000 1.046 352 I CA -0.401 61.106 61.300 0.345 0.000 1.324 352 I CB 0.067 38.260 38.000 0.321 0.000 1.409 352 I HN 0.322 nan 8.210 nan 0.000 0.494 353 T N 2.831 117.507 114.554 0.202 0.000 2.856 353 T HA 0.110 4.459 4.350 -0.001 0.000 0.306 353 T C 1.312 175.922 174.700 -0.151 0.000 1.062 353 T CA -0.620 61.537 62.100 0.096 0.000 1.083 353 T CB 0.849 69.733 68.868 0.026 0.000 0.984 353 T HN 0.447 nan 8.240 nan 0.000 0.542 354 K N 0.550 120.829 120.400 -0.202 0.000 2.113 354 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 354 K C 2.208 178.608 176.600 -0.333 0.000 1.047 354 K CA 1.694 57.679 56.287 -0.504 0.000 0.928 354 K CB -0.483 31.940 32.500 -0.130 0.000 0.716 354 K HN 0.887 nan 8.250 nan 0.000 0.446 355 Q N 0.654 120.356 119.800 -0.162 0.000 1.993 355 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 355 Q C 1.715 177.651 176.000 -0.108 0.000 0.984 355 Q CA 1.672 57.413 55.803 -0.103 0.000 0.837 355 Q CB -0.009 28.692 28.738 -0.060 0.000 0.902 355 Q HN 0.351 nan 8.270 nan 0.000 0.423 356 E N -0.543 119.602 120.200 -0.091 0.000 2.233 356 E HA -0.252 4.098 4.350 -0.001 0.000 0.199 356 E C 1.677 178.235 176.600 -0.070 0.000 1.004 356 E CA 1.357 57.719 56.400 -0.062 0.000 0.819 356 E CB -0.235 29.456 29.700 -0.014 0.000 0.738 356 E HN 0.426 nan 8.360 nan 0.000 0.478 357 Y N 1.875 121.987 120.300 -0.313 0.000 2.163 357 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 357 Y C 1.679 177.475 175.900 -0.172 0.000 1.136 357 Y CA 1.691 59.618 58.100 -0.287 0.000 1.147 357 Y CB 0.012 38.115 38.460 -0.594 0.000 0.987 357 Y HN -0.056 nan 8.280 nan 0.000 0.509 358 D N -0.173 120.097 120.400 -0.216 0.000 2.224 358 D HA -0.106 4.533 4.640 -0.001 0.000 0.205 358 D C 1.762 177.940 176.300 -0.203 0.000 0.965 358 D CA 1.392 55.248 54.000 -0.241 0.000 0.852 358 D CB -0.017 40.720 40.800 -0.106 0.000 0.947 358 D HN 0.591 nan 8.370 nan 0.000 0.494 359 E N 0.530 120.639 120.200 -0.153 0.000 2.045 359 E HA 0.120 4.469 4.350 -0.001 0.000 0.190 359 E C 1.988 178.515 176.600 -0.122 0.000 0.968 359 E CA 0.665 56.995 56.400 -0.117 0.000 0.813 359 E CB 0.069 29.722 29.700 -0.079 0.000 0.780 359 E HN 0.119 nan 8.360 nan 0.000 0.455 360 A N 0.743 123.499 122.820 -0.107 0.000 2.030 360 A HA 0.383 4.702 4.320 -0.001 0.000 0.215 360 A C 1.131 178.658 177.584 -0.095 0.000 1.164 360 A CA 0.937 52.927 52.037 -0.078 0.000 0.697 360 A CB -0.238 18.739 19.000 -0.039 0.000 0.827 360 A HN 0.319 nan 8.150 nan 0.000 0.457 361 G N -1.543 107.161 108.800 -0.159 0.000 2.712 361 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.683 361 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.683 361 G C -1.566 173.347 174.900 0.023 0.000 1.320 361 G CA -0.331 44.653 45.100 -0.194 0.000 0.847 361 G HN 0.036 nan 8.290 nan 0.000 0.553 362 P HA -0.065 nan 4.420 nan 0.000 0.217 362 P C 1.593 178.972 177.300 0.130 0.000 1.148 362 P CA 1.953 65.192 63.100 0.232 0.000 0.834 362 P CB -0.061 31.751 31.700 0.187 0.000 0.783 363 S N -1.479 114.261 115.700 0.066 0.000 3.122 363 S HA 0.164 4.633 4.470 -0.001 0.000 0.249 363 S C 1.257 175.880 174.600 0.038 0.000 1.334 363 S CA -0.192 58.033 58.200 0.042 0.000 1.251 363 S CB -1.593 61.619 63.200 0.020 0.000 1.034 363 S HN 0.071 nan 8.310 nan 0.000 0.478 364 I N 0.120 120.728 120.570 0.063 0.000 2.315 364 I HA -0.005 4.165 4.170 -0.001 0.000 0.248 364 I C 1.172 177.303 176.117 0.024 0.000 1.117 364 I CA 0.759 62.090 61.300 0.052 0.000 1.404 364 I CB 0.012 38.068 38.000 0.093 0.000 1.071 364 I HN 0.424 nan 8.210 nan 0.000 0.419 365 V N 0.000 119.919 119.914 0.008 0.000 2.409 365 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 365 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 365 V CB 0.000 31.777 31.823 -0.076 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556