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 3a5o_1_C DATA FIRST_RESID 6 DATA SEQUENCE QALVIDNGSG MCKAGFAGDD APRAVFPSIV GRPRHTGVMV GXXXKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEXGI VTNWDDMEKI WHHTFYNELR VAPEEHPVLL DATA SEQUENCE TEAILNPKAN REKMTQIMFE TFNTPAMYVA IQAVLSLYAS GRTTGIVMDS DATA SEQUENCE GDGVSHTVPI YEGYALPHAI LRLDLAGRDL TDYMMKILTE RGYSFTTTAA DATA SEQUENCE AAIVRDIKEK LAYVALDFEA EMQTAASSSA LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPEALFQPS FLGMESAGIH ETTYNSIMKC DVDIRKDLYG NVVLSGGTTM DATA SEQUENCE FPGIADRMNK ELTALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WISKEEYDES GPSIVHRKCF 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.193 176.000 0.322 0.000 1.003 6 Q CA 0.000 55.966 55.803 0.271 0.000 1.022 6 Q CB 0.000 28.936 28.738 0.330 0.000 1.108 7 A N 3.593 126.553 122.820 0.232 0.000 2.322 7 A HA 0.793 5.110 4.320 -0.005 0.000 0.269 7 A C -0.646 176.989 177.584 0.084 0.000 1.094 7 A CA -0.332 51.809 52.037 0.174 0.000 0.807 7 A CB 0.542 19.669 19.000 0.211 0.000 1.047 7 A HN 0.656 nan 8.150 nan 0.000 0.487 8 L N 1.250 122.467 121.223 -0.009 0.000 2.331 8 L HA 0.592 4.929 4.340 -0.005 0.000 0.275 8 L C -0.845 175.954 176.870 -0.119 0.000 1.022 8 L CA -0.905 53.853 54.840 -0.137 0.000 0.812 8 L CB 1.711 43.664 42.059 -0.176 0.000 1.257 8 L HN 0.381 nan 8.230 nan 0.000 0.435 9 V N 3.908 123.742 119.914 -0.133 0.000 2.444 9 V HA 0.478 4.595 4.120 -0.005 0.000 0.294 9 V C -0.197 175.909 176.094 0.021 0.000 1.022 9 V CA -0.277 61.911 62.300 -0.188 0.000 0.850 9 V CB 1.925 33.366 31.823 -0.637 0.000 0.992 9 V HN 0.505 nan 8.190 nan 0.000 0.426 10 I N 3.667 124.230 120.570 -0.012 0.000 2.418 10 I HA 0.432 4.600 4.170 -0.005 0.000 0.287 10 I C -1.036 175.141 176.117 0.101 0.000 1.008 10 I CA -0.350 60.991 61.300 0.067 0.000 1.104 10 I CB 2.068 40.054 38.000 -0.024 0.000 1.264 10 I HN 0.536 nan 8.210 nan 0.000 0.438 11 D N 5.886 126.390 120.400 0.173 0.000 2.460 11 D HA 0.268 4.905 4.640 -0.005 0.000 0.232 11 D C -0.635 175.711 176.300 0.076 0.000 1.079 11 D CA -0.365 53.718 54.000 0.138 0.000 0.864 11 D CB 0.630 41.555 40.800 0.209 0.000 1.048 11 D HN 0.377 nan 8.370 nan 0.000 0.523 12 N N 2.076 120.824 118.700 0.079 0.000 2.419 12 N HA 0.580 5.317 4.740 -0.005 0.000 0.264 12 N C 0.046 175.553 175.510 -0.005 0.000 1.031 12 N CA -0.411 52.649 53.050 0.018 0.000 0.951 12 N CB 1.720 40.249 38.487 0.069 0.000 1.101 12 N HN 0.395 nan 8.380 nan 0.000 0.488 13 G N -0.211 108.561 108.800 -0.045 0.000 2.568 13 G HA2 0.225 4.182 3.960 -0.005 0.000 0.313 13 G HA3 0.225 4.182 3.960 -0.005 0.000 0.313 13 G C 0.476 175.352 174.900 -0.039 0.000 1.227 13 G CA -0.582 44.502 45.100 -0.026 0.000 0.979 13 G HN 0.468 nan 8.290 nan 0.000 0.486 14 S N -0.279 115.403 115.700 -0.030 0.000 2.383 14 S HA -0.118 4.350 4.470 -0.005 0.000 0.229 14 S C 2.228 176.839 174.600 0.018 0.000 1.030 14 S CA 1.858 60.037 58.200 -0.035 0.000 1.002 14 S CB -0.176 62.977 63.200 -0.078 0.000 0.829 14 S HN 0.835 nan 8.310 nan 0.000 0.467 15 G N -0.429 108.376 108.800 0.009 0.000 2.641 15 G HA2 0.320 4.277 3.960 -0.005 0.000 0.207 15 G HA3 0.320 4.277 3.960 -0.005 0.000 0.207 15 G C 0.268 175.188 174.900 0.033 0.000 1.137 15 G CA -0.034 45.106 45.100 0.066 0.000 0.824 15 G HN 0.236 nan 8.290 nan 0.000 0.547 16 M N 0.462 120.036 119.600 -0.043 0.000 2.393 16 M HA 0.342 4.819 4.480 -0.005 0.000 0.299 16 M C -1.281 174.879 176.300 -0.233 0.000 1.103 16 M CA -0.957 54.264 55.300 -0.131 0.000 0.910 16 M CB 1.480 34.044 32.600 -0.061 0.000 1.659 16 M HN 0.021 nan 8.290 nan 0.000 0.445 17 C N 3.802 122.791 119.300 -0.518 0.000 2.369 17 C HA 0.665 5.122 4.460 -0.005 0.000 0.358 17 C C -0.267 174.426 174.990 -0.495 0.000 1.274 17 C CA -0.228 58.439 59.018 -0.586 0.000 1.935 17 C CB -0.120 27.032 27.740 -0.979 0.000 2.431 17 C HN 0.791 nan 8.230 nan 0.000 0.545 18 K N 4.023 124.287 120.400 -0.226 0.000 2.323 18 K HA 0.786 5.103 4.320 -0.005 0.000 0.259 18 K C -0.498 176.054 176.600 -0.079 0.000 0.947 18 K CA 0.114 56.271 56.287 -0.216 0.000 0.819 18 K CB 1.712 34.124 32.500 -0.147 0.000 1.109 18 K HN 0.874 nan 8.250 nan 0.000 0.429 19 A N 1.421 124.132 122.820 -0.182 0.000 2.475 19 A HA 0.938 5.256 4.320 -0.005 0.000 0.301 19 A C -0.368 177.139 177.584 -0.127 0.000 1.059 19 A CA -0.108 51.923 52.037 -0.010 0.000 0.710 19 A CB 1.738 20.734 19.000 -0.007 0.000 1.288 19 A HN 0.704 nan 8.150 nan 0.000 0.408 20 G N -0.464 108.382 108.800 0.076 0.000 2.393 20 G HA2 0.537 4.494 3.960 -0.005 0.000 0.264 20 G HA3 0.537 4.494 3.960 -0.005 0.000 0.264 20 G C -1.898 172.913 174.900 -0.149 0.000 1.221 20 G CA -0.525 44.558 45.100 -0.027 0.000 0.912 20 G HN 0.656 nan 8.290 nan 0.000 0.483 21 F N 1.508 121.679 119.950 0.367 0.000 2.477 21 F HA 0.692 5.217 4.527 -0.004 0.000 0.335 21 F C 0.863 176.762 175.800 0.166 0.000 1.130 21 F CA -0.339 57.763 58.000 0.170 0.000 0.948 21 F CB 2.118 41.170 39.000 0.088 0.000 1.154 21 F HN 0.683 nan 8.300 nan 0.000 0.439 22 A N 2.155 125.055 122.820 0.133 0.000 2.567 22 A HA 0.404 4.721 4.320 -0.005 0.000 0.240 22 A C 1.283 178.917 177.584 0.083 0.000 1.053 22 A CA 1.087 53.112 52.037 -0.020 0.000 0.755 22 A CB -0.703 18.252 19.000 -0.076 0.000 0.978 22 A HN 1.651 nan 8.150 nan 0.000 0.507 23 G N 2.099 110.928 108.800 0.047 0.000 2.259 23 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.217 23 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.217 23 G C -0.028 174.949 174.900 0.128 0.000 1.001 23 G CA 0.260 45.404 45.100 0.072 0.000 0.627 23 G HN 0.806 nan 8.290 nan 0.000 0.501 24 D N 1.152 121.694 120.400 0.236 0.000 2.339 24 D HA 0.451 5.088 4.640 -0.005 0.000 0.245 24 D C 1.044 177.545 176.300 0.336 0.000 1.115 24 D CA 0.335 54.500 54.000 0.274 0.000 0.917 24 D CB 1.007 42.021 40.800 0.357 0.000 1.192 24 D HN 0.354 nan 8.370 nan 0.000 0.428 25 D N -0.745 119.792 120.400 0.229 0.000 2.340 25 D HA 0.311 4.948 4.640 -0.005 0.000 0.217 25 D C -0.329 176.113 176.300 0.237 0.000 1.081 25 D CA -0.431 53.704 54.000 0.226 0.000 0.842 25 D CB 0.161 41.036 40.800 0.126 0.000 0.934 25 D HN 0.295 nan 8.370 nan 0.000 0.511 26 A N 0.282 123.181 122.820 0.133 0.000 2.605 26 A HA 0.579 4.896 4.320 -0.005 0.000 0.294 26 A C -3.005 174.033 177.584 -0.911 0.000 1.062 26 A CA -1.381 50.535 52.037 -0.202 0.000 0.682 26 A CB 1.044 19.976 19.000 -0.115 0.000 1.278 26 A HN -0.070 nan 8.150 nan 0.000 0.410 27 P HA 0.197 nan 4.420 nan 0.000 0.268 27 P C 0.333 177.161 177.300 -0.786 0.000 1.205 27 P CA 0.002 62.092 63.100 -1.683 0.000 0.771 27 P CB 0.854 31.605 31.700 -1.582 0.000 0.858 28 R N 2.683 122.879 120.500 -0.507 0.000 2.153 28 R HA 0.197 4.534 4.340 -0.005 0.000 0.218 28 R C 0.181 176.376 176.300 -0.176 0.000 1.072 28 R CA 1.007 56.987 56.100 -0.200 0.000 0.990 28 R CB -0.240 30.073 30.300 0.021 0.000 0.889 28 R HN 0.590 nan 8.270 nan 0.000 0.452 29 A N -0.320 122.367 122.820 -0.222 0.000 2.408 29 A HA 0.626 4.943 4.320 -0.005 0.000 0.295 29 A C -1.606 175.924 177.584 -0.090 0.000 1.040 29 A CA -0.688 51.305 52.037 -0.073 0.000 0.707 29 A CB 2.022 21.044 19.000 0.037 0.000 1.235 29 A HN -0.020 nan 8.150 nan 0.000 0.418 30 V N 3.342 123.243 119.914 -0.022 0.000 2.482 30 V HA 0.704 4.821 4.120 -0.005 0.000 0.295 30 V C -0.962 175.182 176.094 0.084 0.000 1.026 30 V CA -0.354 61.896 62.300 -0.083 0.000 0.856 30 V CB 0.578 32.316 31.823 -0.141 0.000 1.001 30 V HN 0.957 nan 8.190 nan 0.000 0.424 31 F N 3.979 123.915 119.950 -0.023 0.000 2.613 31 F HA 0.939 5.463 4.527 -0.005 0.000 0.310 31 F C -3.119 172.676 175.800 -0.008 0.000 1.085 31 F CA -3.254 54.745 58.000 -0.001 0.000 0.945 31 F CB 1.546 40.567 39.000 0.035 0.000 1.298 31 F HN 0.223 nan 8.300 nan 0.000 0.455 32 P HA 0.066 nan 4.420 nan 0.000 0.268 32 P C -0.295 176.999 177.300 -0.010 0.000 1.205 32 P CA -0.110 63.002 63.100 0.020 0.000 0.771 32 P CB 1.244 32.965 31.700 0.035 0.000 0.858 33 S N 3.138 118.795 115.700 -0.072 0.000 4.120 33 S HA 0.336 4.803 4.470 -0.005 0.000 0.196 33 S C -0.198 174.318 174.600 -0.139 0.000 1.447 33 S CA -0.404 57.739 58.200 -0.094 0.000 0.939 33 S CB -1.666 61.485 63.200 -0.082 0.000 1.496 33 S HN 0.232 nan 8.310 nan 0.000 0.460 34 I N 2.752 123.217 120.570 -0.175 0.000 2.499 34 I HA 0.391 4.558 4.170 -0.005 0.000 0.288 34 I C -0.884 175.120 176.117 -0.188 0.000 1.048 34 I CA -0.881 60.221 61.300 -0.330 0.000 1.062 34 I CB 2.351 40.123 38.000 -0.381 0.000 1.238 34 I HN 0.020 nan 8.210 nan 0.000 0.426 35 V N 4.795 124.601 119.914 -0.181 0.000 2.384 35 V HA 0.586 4.703 4.120 -0.005 0.000 0.287 35 V C 0.514 176.557 176.094 -0.085 0.000 1.020 35 V CA -0.534 61.700 62.300 -0.109 0.000 0.850 35 V CB 1.484 33.255 31.823 -0.087 0.000 0.987 35 V HN 0.876 nan 8.190 nan 0.000 0.436 36 G N 4.597 113.381 108.800 -0.027 0.000 2.343 36 G HA2 0.683 4.641 3.960 -0.005 0.000 0.319 36 G HA3 0.683 4.641 3.960 -0.005 0.000 0.319 36 G C -0.499 174.440 174.900 0.066 0.000 1.126 36 G CA -0.601 44.505 45.100 0.010 0.000 0.889 36 G HN 0.629 nan 8.290 nan 0.000 0.457 37 R N 2.370 122.887 120.500 0.029 0.000 2.750 37 R HA 0.381 4.718 4.340 -0.005 0.000 0.281 37 R C -2.685 173.630 176.300 0.024 0.000 0.972 37 R CA -1.822 54.302 56.100 0.040 0.000 0.912 37 R CB 2.432 32.735 30.300 0.005 0.000 1.187 37 R HN 0.303 nan 8.270 nan 0.000 0.464 38 P HA -0.064 nan 4.420 nan 0.000 0.263 38 P C 0.032 177.295 177.300 -0.061 0.000 1.175 38 P CA 0.357 63.464 63.100 0.012 0.000 0.761 38 P CB 0.570 32.297 31.700 0.044 0.000 0.794 39 R N 2.048 122.468 120.500 -0.133 0.000 2.092 39 R HA -0.054 4.283 4.340 -0.005 0.000 0.231 39 R C 0.421 176.402 176.300 -0.532 0.000 1.119 39 R CA 1.136 57.029 56.100 -0.345 0.000 0.970 39 R CB -0.263 29.764 30.300 -0.456 0.000 0.864 39 R HN 0.666 nan 8.270 nan 0.000 0.440 40 H N -0.343 118.734 119.070 0.011 0.000 2.658 40 H HA 0.280 4.834 4.556 -0.004 0.000 0.337 40 H C -0.015 175.322 175.328 0.014 0.000 1.009 40 H CA -0.388 55.666 56.048 0.010 0.000 1.231 40 H CB 1.528 31.295 29.762 0.007 0.000 1.508 40 H HN 0.142 nan 8.280 nan 0.000 0.517 41 T N -0.190 114.426 114.554 0.104 0.000 2.909 41 T HA 0.470 4.817 4.350 -0.005 0.000 0.289 41 T C 1.347 176.086 174.700 0.064 0.000 1.005 41 T CA 0.106 62.246 62.100 0.067 0.000 1.084 41 T CB 0.400 nan 68.868 nan 0.000 0.975 41 T HN 0.650 nan 8.240 nan 0.000 0.509 42 G N -0.006 108.823 108.800 0.049 0.000 2.268 42 G HA2 -0.249 3.709 3.960 -0.005 0.000 0.240 42 G HA3 -0.249 3.709 3.960 -0.005 0.000 0.240 42 G C 1.267 176.186 174.900 0.032 0.000 1.010 42 G CA 1.051 46.172 45.100 0.035 0.000 0.618 42 G HN 1.904 nan 8.290 nan 0.000 0.516 43 V N -2.091 117.846 119.914 0.039 0.000 3.354 43 V HA 0.691 4.808 4.120 -0.005 0.000 0.258 43 V C 0.996 177.103 176.094 0.023 0.000 1.159 43 V CA 1.548 63.862 62.300 0.024 0.000 1.125 43 V CB 0.309 32.139 31.823 0.011 0.000 0.774 43 V HN 0.544 nan 8.190 nan 0.000 0.464 44 M N 0.656 120.277 119.600 0.035 0.000 2.457 44 M HA 0.590 5.067 4.480 -0.005 0.000 0.300 44 M C -1.189 175.134 176.300 0.039 0.000 1.141 44 M CA -0.693 54.627 55.300 0.033 0.000 0.901 44 M CB 2.550 35.174 32.600 0.040 0.000 1.687 44 M HN -0.027 nan 8.290 nan 0.000 0.449 45 V N 4.544 124.479 119.914 0.034 0.000 2.529 45 V HA 0.509 4.626 4.120 -0.005 0.000 0.292 45 V C 0.801 176.932 176.094 0.062 0.000 1.028 45 V CA 1.346 63.670 62.300 0.040 0.000 1.074 45 V CB -0.359 31.483 31.823 0.032 0.000 0.958 45 V HN 1.110 nan 8.190 nan 0.000 0.481 51 D N 1.329 121.692 120.400 -0.061 0.000 7.535 51 D HA -0.129 4.508 4.640 -0.005 0.000 0.259 51 D C -0.745 175.494 176.300 -0.101 0.000 2.071 51 D CA 1.816 55.765 54.000 -0.086 0.000 1.897 51 D CB -0.366 40.422 40.800 -0.020 0.000 0.821 51 D HN 0.473 nan 8.370 nan 0.000 0.521 52 S N 1.015 116.561 115.700 -0.258 0.000 2.567 52 S HA 0.762 5.229 4.470 -0.005 0.000 0.270 52 S C -1.518 172.760 174.600 -0.536 0.000 1.152 52 S CA -0.929 57.135 58.200 -0.227 0.000 0.835 52 S CB 1.943 65.071 63.200 -0.121 0.000 1.115 52 S HN 0.333 nan 8.310 nan 0.000 0.459 53 Y N -0.172 120.092 120.300 -0.061 0.000 2.512 53 Y HA 0.737 5.284 4.550 -0.006 0.000 0.348 53 Y C -0.419 175.397 175.900 -0.140 0.000 0.990 53 Y CA -0.975 57.075 58.100 -0.084 0.000 1.033 53 Y CB 2.295 40.712 38.460 -0.072 0.000 1.259 53 Y HN 0.683 nan 8.280 nan 0.000 0.461 54 V N 2.008 121.854 119.914 -0.113 0.000 2.604 54 V HA 0.794 4.911 4.120 -0.005 0.000 0.305 54 V C 0.463 176.340 176.094 -0.361 0.000 1.043 54 V CA -0.068 62.050 62.300 -0.304 0.000 0.888 54 V CB 1.026 32.540 31.823 -0.515 0.000 0.995 54 V HN 1.109 nan 8.190 nan 0.000 0.429 55 G N 3.949 112.651 108.800 -0.163 0.000 2.523 55 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.271 55 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.271 55 G C 0.576 175.466 174.900 -0.017 0.000 1.146 55 G CA 0.579 45.674 45.100 -0.008 0.000 0.961 55 G HN 0.603 nan 8.290 nan 0.000 0.549 56 D N 0.601 121.010 120.400 0.015 0.000 2.117 56 D HA -0.053 4.584 4.640 -0.005 0.000 0.197 56 D C 2.121 178.415 176.300 -0.011 0.000 0.987 56 D CA 1.493 55.502 54.000 0.016 0.000 0.829 56 D CB -0.205 40.619 40.800 0.041 0.000 0.961 56 D HN 0.620 nan 8.370 nan 0.000 0.460 57 E N 0.643 120.835 120.200 -0.014 0.000 2.110 57 E HA -0.154 4.194 4.350 -0.005 0.000 0.193 57 E C 2.015 178.587 176.600 -0.046 0.000 0.988 57 E CA 0.911 57.305 56.400 -0.009 0.000 0.804 57 E CB 0.076 29.813 29.700 0.062 0.000 0.745 57 E HN 0.145 nan 8.360 nan 0.000 0.458 58 A N 0.697 123.501 122.820 -0.026 0.000 1.902 58 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 58 A C 2.111 179.650 177.584 -0.076 0.000 1.181 58 A CA 1.729 53.742 52.037 -0.040 0.000 0.623 58 A CB -0.600 18.380 19.000 -0.033 0.000 0.818 58 A HN 0.271 nan 8.150 nan 0.000 0.443 59 Q N 0.403 120.165 119.800 -0.064 0.000 2.020 59 Q HA -0.124 4.213 4.340 -0.005 0.000 0.202 59 Q C 2.240 178.210 176.000 -0.050 0.000 0.982 59 Q CA 2.357 58.127 55.803 -0.054 0.000 0.838 59 Q CB -0.619 28.100 28.738 -0.032 0.000 0.899 59 Q HN 0.548 nan 8.270 nan 0.000 0.423 60 S N 0.440 116.110 115.700 -0.050 0.000 2.372 60 S HA -0.166 4.301 4.470 -0.005 0.000 0.227 60 S C 1.163 175.714 174.600 -0.083 0.000 1.044 60 S CA 1.785 59.951 58.200 -0.056 0.000 1.050 60 S CB -0.216 62.952 63.200 -0.054 0.000 0.901 60 S HN 0.415 nan 8.310 nan 0.000 0.447 61 K N 1.243 121.565 120.400 -0.130 0.000 2.500 61 K HA 0.141 4.458 4.320 -0.005 0.000 0.206 61 K C 1.736 178.260 176.600 -0.127 0.000 1.034 61 K CA -0.210 55.977 56.287 -0.167 0.000 1.179 61 K CB 0.139 32.446 32.500 -0.323 0.000 0.884 61 K HN 0.344 nan 8.250 nan 0.000 0.493 62 R N 0.451 120.900 120.500 -0.086 0.000 2.152 62 R HA -0.087 4.250 4.340 -0.005 0.000 0.232 62 R C 1.707 177.978 176.300 -0.049 0.000 1.117 62 R CA 1.641 57.702 56.100 -0.065 0.000 0.981 62 R CB -0.551 29.720 30.300 -0.049 0.000 0.870 62 R HN 0.186 nan 8.270 nan 0.000 0.451 63 G N 2.303 111.077 108.800 -0.042 0.000 2.470 63 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.220 63 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.220 63 G C 1.508 176.395 174.900 -0.022 0.000 1.121 63 G CA 0.906 45.991 45.100 -0.025 0.000 0.766 63 G HN 0.592 nan 8.290 nan 0.000 0.553 64 I N -2.632 117.914 120.570 -0.039 0.000 4.081 64 I HA 0.510 4.677 4.170 -0.005 0.000 0.333 64 I C -0.288 175.803 176.117 -0.043 0.000 1.413 64 I CA -0.364 60.920 61.300 -0.027 0.000 1.110 64 I CB 0.199 38.186 38.000 -0.023 0.000 1.082 64 I HN -0.148 nan 8.210 nan 0.000 0.402 65 L N 0.811 122.001 121.223 -0.055 0.000 2.319 65 L HA 0.536 4.873 4.340 -0.005 0.000 0.267 65 L C -0.191 176.648 176.870 -0.051 0.000 1.011 65 L CA -0.727 54.085 54.840 -0.046 0.000 0.818 65 L CB 2.146 44.179 42.059 -0.043 0.000 1.316 65 L HN -0.063 nan 8.230 nan 0.000 0.432 66 T N 3.202 117.726 114.554 -0.049 0.000 2.727 66 T HA 0.448 4.796 4.350 -0.005 0.000 0.298 66 T C -0.038 174.634 174.700 -0.046 0.000 0.942 66 T CA -0.335 61.737 62.100 -0.047 0.000 0.997 66 T CB 0.124 68.963 68.868 -0.048 0.000 0.917 66 T HN 0.222 nan 8.240 nan 0.000 0.487 67 L N 4.134 125.324 121.223 -0.055 0.000 2.312 67 L HA 0.535 4.873 4.340 -0.005 0.000 0.281 67 L C 0.500 177.313 176.870 -0.096 0.000 1.070 67 L CA -0.506 54.275 54.840 -0.097 0.000 0.805 67 L CB 0.894 42.876 42.059 -0.129 0.000 1.174 67 L HN 0.428 nan 8.230 nan 0.000 0.434 68 K N 2.522 122.837 120.400 -0.142 0.000 2.426 68 K HA 0.476 4.793 4.320 -0.005 0.000 0.251 68 K C -1.688 174.800 176.600 -0.187 0.000 0.941 68 K CA -0.799 55.437 56.287 -0.085 0.000 0.808 68 K CB 2.486 34.961 32.500 -0.042 0.000 1.265 68 K HN 0.230 nan 8.250 nan 0.000 0.432 69 Y N 2.066 122.325 120.300 -0.069 0.000 2.417 69 Y HA 0.176 4.727 4.550 0.001 0.000 0.336 69 Y C -1.431 174.395 175.900 -0.124 0.000 0.961 69 Y CA -1.999 56.046 58.100 -0.090 0.000 1.215 69 Y CB 0.922 39.334 38.460 -0.081 0.000 1.120 69 Y HN 0.481 nan 8.280 nan 0.000 0.499 70 P HA -0.084 nan 4.420 nan 0.000 0.225 70 P C -0.039 177.146 177.300 -0.193 0.000 1.148 70 P CA 1.313 64.317 63.100 -0.159 0.000 0.779 70 P CB 0.784 32.334 31.700 -0.250 0.000 0.780 71 I N 0.179 120.683 120.570 -0.110 0.000 2.389 71 I HA 0.261 4.428 4.170 -0.005 0.000 0.288 71 I C 0.553 176.625 176.117 -0.076 0.000 0.999 71 I CA -0.663 60.565 61.300 -0.120 0.000 1.129 71 I CB 1.878 39.810 38.000 -0.114 0.000 1.288 71 I HN -0.172 nan 8.210 nan 0.000 0.444 75 I N 2.377 122.942 120.570 -0.009 0.000 2.441 75 I HA 0.454 4.621 4.170 -0.005 0.000 0.295 75 I C 0.400 176.459 176.117 -0.098 0.000 0.994 75 I CA -1.289 60.003 61.300 -0.013 0.000 1.144 75 I CB 1.507 39.519 38.000 0.020 0.000 1.314 75 I HN -0.237 nan 8.210 nan 0.000 0.445 76 V N 5.804 125.611 119.914 -0.179 0.000 2.521 76 V HA 0.111 4.228 4.120 -0.005 0.000 0.286 76 V C 1.358 177.189 176.094 -0.437 0.000 1.034 76 V CA 0.352 62.370 62.300 -0.470 0.000 1.045 76 V CB 0.746 31.957 31.823 -1.020 0.000 0.974 76 V HN 1.004 nan 8.190 nan 0.000 0.480 77 T N -0.112 114.212 114.554 -0.384 0.000 3.003 77 T HA 0.178 4.525 4.350 -0.005 0.000 0.261 77 T C 0.514 175.059 174.700 -0.260 0.000 1.003 77 T CA -0.193 61.763 62.100 -0.240 0.000 0.917 77 T CB 0.069 68.869 68.868 -0.112 0.000 1.084 77 T HN 0.488 nan 8.240 nan 0.000 0.522 78 N N -0.313 118.144 118.700 -0.406 0.000 2.581 78 N HA 0.223 4.960 4.740 -0.005 0.000 0.279 78 N C -0.691 174.608 175.510 -0.352 0.000 1.124 78 N CA -0.559 52.333 53.050 -0.265 0.000 0.833 78 N CB 1.022 39.426 38.487 -0.138 0.000 1.338 78 N HN 0.234 nan 8.380 nan 0.000 0.533 79 W N 1.793 123.099 121.300 0.010 0.000 2.418 79 W HA -0.004 4.656 4.660 -0.001 0.000 0.292 79 W C 1.614 178.150 176.519 0.028 0.000 1.213 79 W CA 0.267 57.629 57.345 0.027 0.000 1.283 79 W CB 0.253 29.757 29.460 0.073 0.000 1.119 79 W HN 0.475 nan 8.180 nan 0.000 0.542 80 D N 0.360 120.879 120.400 0.200 0.000 2.104 80 D HA -0.188 4.449 4.640 -0.005 0.000 0.194 80 D C 1.475 177.810 176.300 0.058 0.000 0.994 80 D CA 1.722 55.795 54.000 0.122 0.000 0.830 80 D CB -0.580 40.267 40.800 0.079 0.000 0.959 80 D HN 0.105 nan 8.370 nan 0.000 0.452 81 D N -0.433 119.960 120.400 -0.012 0.000 2.149 81 D HA -0.087 4.551 4.640 -0.005 0.000 0.201 81 D C 1.945 178.171 176.300 -0.124 0.000 0.972 81 D CA 0.373 54.335 54.000 -0.064 0.000 0.835 81 D CB -0.203 40.542 40.800 -0.091 0.000 0.966 81 D HN 0.065 nan 8.370 nan 0.000 0.476 82 M N 0.892 120.364 119.600 -0.213 0.000 2.108 82 M HA -0.129 4.348 4.480 -0.005 0.000 0.261 82 M C 1.748 177.849 176.300 -0.332 0.000 1.066 82 M CA 1.508 56.536 55.300 -0.454 0.000 1.107 82 M CB -0.260 31.948 32.600 -0.654 0.000 1.356 82 M HN -0.063 nan 8.290 nan 0.000 0.406 83 E N -0.601 119.651 120.200 0.087 0.000 2.097 83 E HA -0.244 4.103 4.350 -0.005 0.000 0.196 83 E C 1.891 178.742 176.600 0.417 0.000 1.000 83 E CA 1.171 57.833 56.400 0.437 0.000 0.804 83 E CB 0.013 29.941 29.700 0.380 0.000 0.740 83 E HN 0.351 nan 8.360 nan 0.000 0.454 84 K N 0.483 120.999 120.400 0.194 0.000 2.057 84 K HA -0.140 4.177 4.320 -0.005 0.000 0.207 84 K C 2.078 178.789 176.600 0.185 0.000 1.049 84 K CA 0.775 57.162 56.287 0.167 0.000 0.931 84 K CB -0.406 32.118 32.500 0.041 0.000 0.714 84 K HN 0.204 nan 8.250 nan 0.000 0.440 85 I N -0.174 120.422 120.570 0.043 0.000 2.208 85 I HA -0.277 3.890 4.170 -0.005 0.000 0.245 85 I C 2.279 178.472 176.117 0.126 0.000 1.097 85 I CA 1.240 62.564 61.300 0.041 0.000 1.363 85 I CB -1.033 36.855 38.000 -0.185 0.000 1.051 85 I HN 0.205 nan 8.210 nan 0.000 0.413 86 W N 0.515 121.856 121.300 0.068 0.000 2.418 86 W HA -0.144 4.515 4.660 -0.002 0.000 0.292 86 W C 2.728 179.058 176.519 -0.315 0.000 1.213 86 W CA 0.950 58.117 57.345 -0.297 0.000 1.283 86 W CB -1.401 27.837 29.460 -0.371 0.000 1.119 86 W HN 0.345 nan 8.180 nan 0.000 0.542 87 H N -0.515 118.781 119.070 0.377 0.000 2.321 87 H HA -0.215 4.338 4.556 -0.005 0.000 0.300 87 H C 2.128 177.700 175.328 0.407 0.000 1.087 87 H CA 2.448 58.846 56.048 0.584 0.000 1.319 87 H CB -0.477 29.657 29.762 0.619 0.000 1.379 87 H HN 0.181 nan 8.280 nan 0.000 0.501 88 H N 0.135 119.375 119.070 0.284 0.000 2.319 88 H HA -0.105 4.449 4.556 -0.004 0.000 0.299 88 H C 2.098 177.359 175.328 -0.112 0.000 1.092 88 H CA 2.742 58.827 56.048 0.062 0.000 1.302 88 H CB -0.216 29.513 29.762 -0.055 0.000 1.373 88 H HN 0.272 nan 8.280 nan 0.000 0.497 89 T N 0.247 114.740 114.554 -0.102 0.000 2.635 89 T HA -0.219 4.128 4.350 -0.005 0.000 0.267 89 T C 1.842 176.348 174.700 -0.324 0.000 1.040 89 T CA 1.914 63.890 62.100 -0.207 0.000 1.156 89 T CB -0.707 68.082 68.868 -0.132 0.000 0.863 89 T HN 0.290 nan 8.240 nan 0.000 0.430 90 F N -0.298 119.492 119.950 -0.266 0.000 2.051 90 F HA -0.076 4.449 4.527 -0.004 0.000 0.296 90 F C 2.352 177.854 175.800 -0.497 0.000 1.122 90 F CA 1.159 58.877 58.000 -0.470 0.000 1.201 90 F CB -0.455 38.127 39.000 -0.697 0.000 0.978 90 F HN 0.155 nan 8.300 nan 0.000 0.472 91 Y N -0.449 119.796 120.300 -0.091 0.000 2.269 91 Y HA -0.060 4.487 4.550 -0.005 0.000 0.294 91 Y C 1.970 177.780 175.900 -0.150 0.000 1.120 91 Y CA 1.351 59.371 58.100 -0.133 0.000 1.159 91 Y CB -0.519 37.800 38.460 -0.235 0.000 1.024 91 Y HN 0.017 nan 8.280 nan 0.000 0.532 92 N N -0.957 117.655 118.700 -0.146 0.000 2.368 92 N HA -0.078 4.659 4.740 -0.005 0.000 0.178 92 N C 1.514 176.815 175.510 -0.348 0.000 1.021 92 N CA 0.771 53.650 53.050 -0.284 0.000 0.875 92 N CB 0.171 38.367 38.487 -0.485 0.000 1.020 92 N HN 0.163 nan 8.380 nan 0.000 0.433 93 E N 0.917 120.837 120.200 -0.467 0.000 2.030 93 E HA 0.060 4.407 4.350 -0.005 0.000 0.189 93 E C 1.865 178.382 176.600 -0.139 0.000 0.974 93 E CA 0.714 56.931 56.400 -0.305 0.000 0.807 93 E CB -0.058 29.448 29.700 -0.324 0.000 0.771 93 E HN 0.336 nan 8.360 nan 0.000 0.451 94 L N 0.123 121.263 121.223 -0.139 0.000 2.446 94 L HA 0.167 4.504 4.340 -0.005 0.000 0.219 94 L C 0.368 177.275 176.870 0.060 0.000 1.116 94 L CA 0.007 54.816 54.840 -0.053 0.000 0.844 94 L CB -0.042 41.867 42.059 -0.250 0.000 0.970 94 L HN 0.019 nan 8.230 nan 0.000 0.457 95 R N 0.590 121.076 120.500 -0.022 0.000 3.336 95 R HA -0.126 4.211 4.340 -0.005 0.000 0.260 95 R C -0.567 175.745 176.300 0.021 0.000 1.032 95 R CA 0.655 56.760 56.100 0.009 0.000 0.693 95 R CB -2.293 28.029 30.300 0.036 0.000 1.134 95 R HN 0.352 nan 8.270 nan 0.000 0.433 96 V N -3.802 116.071 119.914 -0.068 0.000 3.113 96 V HA 0.940 5.057 4.120 -0.005 0.000 0.316 96 V C 0.181 176.155 176.094 -0.200 0.000 1.125 96 V CA -0.644 61.633 62.300 -0.039 0.000 1.026 96 V CB 2.368 34.117 31.823 -0.123 0.000 1.080 96 V HN 0.248 nan 8.190 nan 0.000 0.444 97 A N 2.547 125.331 122.820 -0.061 0.000 2.260 97 A HA 0.737 5.054 4.320 -0.005 0.000 0.312 97 A C -1.252 176.219 177.584 -0.188 0.000 1.321 97 A CA -1.609 50.334 52.037 -0.156 0.000 0.928 97 A CB 0.551 19.546 19.000 -0.007 0.000 1.158 97 A HN 0.795 nan 8.150 nan 0.000 0.542 98 P HA -0.227 nan 4.420 nan 0.000 0.218 98 P C 1.048 178.146 177.300 -0.336 0.000 1.148 98 P CA 1.358 64.050 63.100 -0.679 0.000 0.822 98 P CB 0.150 30.998 31.700 -1.419 0.000 0.784 99 E N 0.329 120.403 120.200 -0.211 0.000 2.455 99 E HA -0.190 4.157 4.350 -0.005 0.000 0.202 99 E C 0.921 177.421 176.600 -0.166 0.000 1.045 99 E CA 1.081 57.394 56.400 -0.145 0.000 0.872 99 E CB -0.583 29.073 29.700 -0.074 0.000 0.792 99 E HN 0.268 nan 8.360 nan 0.000 0.542 100 E N 0.402 120.475 120.200 -0.212 0.000 2.481 100 E HA 0.128 4.475 4.350 -0.005 0.000 0.198 100 E C -0.112 176.160 176.600 -0.547 0.000 1.027 100 E CA 0.115 56.296 56.400 -0.365 0.000 0.900 100 E CB 0.295 29.731 29.700 -0.441 0.000 0.993 100 E HN 0.416 nan 8.360 nan 0.000 0.482 101 H N -0.057 118.906 119.070 -0.177 0.000 2.771 101 H HA 0.329 4.882 4.556 -0.005 0.000 0.361 101 H C -2.476 172.709 175.328 -0.238 0.000 1.108 101 H CA -2.102 53.851 56.048 -0.159 0.000 1.201 101 H CB 2.028 31.727 29.762 -0.106 0.000 1.681 101 H HN -0.190 nan 8.280 nan 0.000 0.534 102 P HA 0.005 nan 4.420 nan 0.000 0.268 102 P C -0.446 176.805 177.300 -0.081 0.000 1.205 102 P CA -0.142 62.775 63.100 -0.305 0.000 0.771 102 P CB 0.773 32.190 31.700 -0.472 0.000 0.858 103 V N 4.899 124.754 119.914 -0.099 0.000 2.407 103 V HA 0.276 4.393 4.120 -0.005 0.000 0.291 103 V C 0.116 176.242 176.094 0.053 0.000 1.018 103 V CA -0.682 61.593 62.300 -0.043 0.000 0.842 103 V CB 1.490 33.246 31.823 -0.112 0.000 0.996 103 V HN 0.430 nan 8.190 nan 0.000 0.426 104 L N 6.420 127.694 121.223 0.085 0.000 2.281 104 L HA 0.571 4.908 4.340 -0.005 0.000 0.285 104 L C -0.745 176.129 176.870 0.006 0.000 1.074 104 L CA 0.061 54.969 54.840 0.114 0.000 0.817 104 L CB 0.644 42.719 42.059 0.027 0.000 1.168 104 L HN 0.546 nan 8.230 nan 0.000 0.434 105 L N 3.665 124.903 121.223 0.026 0.000 2.313 105 L HA 0.667 5.004 4.340 -0.005 0.000 0.268 105 L C 0.233 177.133 176.870 0.049 0.000 1.010 105 L CA -0.570 54.276 54.840 0.010 0.000 0.814 105 L CB 2.189 44.230 42.059 -0.030 0.000 1.304 105 L HN 0.617 nan 8.230 nan 0.000 0.441 106 T N -1.814 112.781 114.554 0.070 0.000 2.932 106 T HA 0.730 5.077 4.350 -0.005 0.000 0.289 106 T C -0.812 173.939 174.700 0.085 0.000 1.039 106 T CA -0.738 61.400 62.100 0.063 0.000 1.024 106 T CB 1.975 70.873 68.868 0.049 0.000 1.090 106 T HN 0.742 nan 8.240 nan 0.000 0.496 107 E N 0.831 121.068 120.200 0.061 0.000 2.408 107 E HA 0.671 5.018 4.350 -0.005 0.000 0.275 107 E C -0.678 175.937 176.600 0.024 0.000 0.935 107 E CA -1.629 54.812 56.400 0.067 0.000 0.775 107 E CB 1.731 31.481 29.700 0.084 0.000 1.277 107 E HN 0.863 nan 8.360 nan 0.000 0.455 108 A N 1.621 124.450 122.820 0.015 0.000 2.346 108 A HA 0.333 4.651 4.320 -0.005 0.000 0.252 108 A C 0.029 177.564 177.584 -0.080 0.000 1.089 108 A CA -0.514 51.492 52.037 -0.051 0.000 0.797 108 A CB 0.134 19.113 19.000 -0.035 0.000 1.047 108 A HN 0.622 nan 8.150 nan 0.000 0.494 109 I N 0.320 120.772 120.570 -0.197 0.000 2.754 109 I HA 0.108 4.275 4.170 -0.005 0.000 0.285 109 I C 0.755 176.803 176.117 -0.115 0.000 1.166 109 I CA 0.490 61.689 61.300 -0.169 0.000 1.417 109 I CB -0.007 37.836 38.000 -0.262 0.000 1.382 109 I HN 0.626 nan 8.210 nan 0.000 0.588 110 L N 3.633 124.835 121.223 -0.035 0.000 3.843 110 L HA -0.278 4.059 4.340 -0.005 0.000 0.411 110 L C 0.102 176.993 176.870 0.034 0.000 1.205 110 L CA 0.007 54.851 54.840 0.007 0.000 0.945 110 L CB -2.292 39.769 42.059 0.004 0.000 1.929 110 L HN 0.744 nan 8.230 nan 0.000 0.934 111 N N 1.973 120.701 118.700 0.048 0.000 2.452 111 N HA 0.243 4.980 4.740 -0.005 0.000 0.266 111 N C -2.031 173.547 175.510 0.112 0.000 1.209 111 N CA -1.120 51.981 53.050 0.086 0.000 0.929 111 N CB 0.700 39.249 38.487 0.104 0.000 1.063 111 N HN 0.005 nan 8.380 nan 0.000 0.472 112 P HA 0.017 nan 4.420 nan 0.000 0.267 112 P C 0.386 177.779 177.300 0.154 0.000 1.201 112 P CA -0.100 63.072 63.100 0.121 0.000 0.775 112 P CB 0.629 32.405 31.700 0.127 0.000 0.854 113 K N 2.196 122.674 120.400 0.130 0.000 2.063 113 K HA -0.157 4.160 4.320 -0.005 0.000 0.208 113 K C 2.020 178.762 176.600 0.236 0.000 1.048 113 K CA 2.135 58.535 56.287 0.188 0.000 0.928 113 K CB -0.995 31.516 32.500 0.018 0.000 0.713 113 K HN 0.494 nan 8.250 nan 0.000 0.442 114 A N 0.978 123.891 122.820 0.154 0.000 1.933 114 A HA -0.207 4.110 4.320 -0.005 0.000 0.218 114 A C 1.744 179.391 177.584 0.105 0.000 1.175 114 A CA 1.994 54.101 52.037 0.117 0.000 0.628 114 A CB -0.676 18.378 19.000 0.091 0.000 0.814 114 A HN 0.336 nan 8.150 nan 0.000 0.444 115 N N 0.075 118.900 118.700 0.209 0.000 2.120 115 N HA -0.147 4.591 4.740 -0.005 0.000 0.188 115 N C 1.775 177.437 175.510 0.253 0.000 1.024 115 N CA 1.671 54.929 53.050 0.348 0.000 0.852 115 N CB -0.414 38.365 38.487 0.487 0.000 1.003 115 N HN 0.575 nan 8.380 nan 0.000 0.424 116 R N 0.948 121.573 120.500 0.207 0.000 2.091 116 R HA -0.078 4.259 4.340 -0.005 0.000 0.238 116 R C 1.825 178.152 176.300 0.044 0.000 1.136 116 R CA 1.242 57.425 56.100 0.138 0.000 0.959 116 R CB -0.419 29.957 30.300 0.128 0.000 0.856 116 R HN 0.476 nan 8.270 nan 0.000 0.437 117 E N 0.873 121.088 120.200 0.024 0.000 2.051 117 E HA -0.198 4.149 4.350 -0.005 0.000 0.192 117 E C 1.973 178.546 176.600 -0.045 0.000 0.991 117 E CA 0.959 57.352 56.400 -0.011 0.000 0.799 117 E CB -0.033 29.689 29.700 0.036 0.000 0.748 117 E HN 0.028 nan 8.360 nan 0.000 0.449 118 K N 1.561 121.849 120.400 -0.186 0.000 2.057 118 K HA -0.152 4.165 4.320 -0.005 0.000 0.207 118 K C 2.079 178.500 176.600 -0.298 0.000 1.049 118 K CA 1.417 57.439 56.287 -0.442 0.000 0.931 118 K CB -0.374 31.456 32.500 -1.117 0.000 0.714 118 K HN 0.147 nan 8.250 nan 0.000 0.440 119 M N -0.197 119.345 119.600 -0.097 0.000 2.108 119 M HA -0.196 4.281 4.480 -0.005 0.000 0.261 119 M C 1.440 177.754 176.300 0.023 0.000 1.066 119 M CA 2.244 57.657 55.300 0.189 0.000 1.107 119 M CB -0.465 32.352 32.600 0.362 0.000 1.356 119 M HN 0.110 nan 8.290 nan 0.000 0.406 120 T N 0.397 114.970 114.554 0.031 0.000 2.708 120 T HA -0.241 4.106 4.350 -0.005 0.000 0.266 120 T C 1.703 176.442 174.700 0.065 0.000 1.037 120 T CA 1.894 64.038 62.100 0.073 0.000 1.146 120 T CB -0.401 68.578 68.868 0.186 0.000 0.865 120 T HN 0.593 nan 8.240 nan 0.000 0.435 121 Q N 0.444 120.302 119.800 0.096 0.000 2.030 121 Q HA -0.113 4.224 4.340 -0.005 0.000 0.204 121 Q C 2.344 178.342 176.000 -0.004 0.000 0.986 121 Q CA 1.566 57.419 55.803 0.084 0.000 0.843 121 Q CB -0.344 28.453 28.738 0.098 0.000 0.904 121 Q HN 0.531 nan 8.270 nan 0.000 0.420 122 I N 0.261 120.850 120.570 0.032 0.000 2.208 122 I HA -0.323 3.845 4.170 -0.005 0.000 0.245 122 I C 2.464 178.624 176.117 0.071 0.000 1.097 122 I CA 0.881 62.245 61.300 0.107 0.000 1.363 122 I CB -0.281 37.928 38.000 0.349 0.000 1.051 122 I HN 0.388 nan 8.210 nan 0.000 0.413 123 M N -0.216 119.344 119.600 -0.067 0.000 2.086 123 M HA -0.181 4.296 4.480 -0.005 0.000 0.261 123 M C 2.406 178.511 176.300 -0.325 0.000 1.067 123 M CA 2.083 57.260 55.300 -0.204 0.000 1.116 123 M CB -1.062 31.230 32.600 -0.513 0.000 1.348 123 M HN 0.138 nan 8.290 nan 0.000 0.407 124 F N 0.472 120.232 119.950 -0.318 0.000 2.187 124 F HA -0.084 4.440 4.527 -0.005 0.000 0.295 124 F C 2.448 178.072 175.800 -0.292 0.000 1.091 124 F CA 1.094 58.828 58.000 -0.443 0.000 1.308 124 F CB -0.507 37.862 39.000 -1.051 0.000 1.030 124 F HN 0.266 nan 8.300 nan 0.000 0.487 125 E N -0.899 119.250 120.200 -0.085 0.000 2.102 125 E HA -0.060 4.287 4.350 -0.005 0.000 0.190 125 E C 2.040 178.599 176.600 -0.068 0.000 0.971 125 E CA 1.437 57.824 56.400 -0.023 0.000 0.821 125 E CB -0.202 29.518 29.700 0.032 0.000 0.777 125 E HN 0.241 nan 8.360 nan 0.000 0.460 126 T N 0.306 114.780 114.554 -0.133 0.000 2.852 126 T HA 0.003 4.350 4.350 -0.005 0.000 0.256 126 T C 1.244 175.681 174.700 -0.437 0.000 1.038 126 T CA 0.817 62.727 62.100 -0.318 0.000 1.141 126 T CB -0.106 68.499 68.868 -0.437 0.000 0.869 126 T HN 0.058 nan 8.240 nan 0.000 0.439 127 F N 0.979 120.922 119.950 -0.011 0.000 2.749 127 F HA 0.334 4.858 4.527 -0.006 0.000 0.300 127 F C 1.095 176.796 175.800 -0.165 0.000 1.103 127 F CA -0.486 57.464 58.000 -0.084 0.000 1.342 127 F CB -0.239 38.671 39.000 -0.151 0.000 1.098 127 F HN 0.040 nan 8.300 nan 0.000 0.586 128 N N 1.451 120.135 118.700 -0.028 0.000 2.727 128 N HA -0.198 4.539 4.740 -0.005 0.000 0.249 128 N C -0.119 175.335 175.510 -0.093 0.000 1.048 128 N CA 0.816 53.846 53.050 -0.034 0.000 0.714 128 N CB -1.366 37.114 38.487 -0.011 0.000 0.959 128 N HN 0.327 nan 8.380 nan 0.000 0.544 129 T N -2.211 112.215 114.554 -0.214 0.000 2.934 129 T HA 0.181 4.528 4.350 -0.005 0.000 0.306 129 T C -1.011 173.582 174.700 -0.178 0.000 1.042 129 T CA -0.551 61.359 62.100 -0.316 0.000 1.145 129 T CB 1.357 69.906 68.868 -0.531 0.000 0.982 129 T HN 0.115 nan 8.240 nan 0.000 0.544 130 P HA 0.234 nan 4.420 nan 0.000 0.233 130 P C 0.077 177.316 177.300 -0.103 0.000 1.167 130 P CA 0.391 63.431 63.100 -0.099 0.000 0.770 130 P CB 0.094 31.692 31.700 -0.170 0.000 0.837 131 A N -0.299 122.367 122.820 -0.258 0.000 2.573 131 A HA 0.656 4.973 4.320 -0.005 0.000 0.299 131 A C -0.954 176.402 177.584 -0.380 0.000 1.060 131 A CA -0.607 51.182 52.037 -0.412 0.000 0.736 131 A CB 0.661 18.798 19.000 -1.438 0.000 1.280 131 A HN 0.086 nan 8.150 nan 0.000 0.401 132 M N 0.914 120.442 119.600 -0.121 0.000 2.618 132 M HA 0.915 5.392 4.480 -0.005 0.000 0.281 132 M C -1.352 175.091 176.300 0.239 0.000 1.267 132 M CA -0.626 54.637 55.300 -0.062 0.000 0.845 132 M CB 1.662 34.054 32.600 -0.346 0.000 1.732 132 M HN 1.058 nan 8.290 nan 0.000 0.461 133 Y N 0.426 120.806 120.300 0.133 0.000 2.513 133 Y HA 0.786 5.333 4.550 -0.004 0.000 0.340 133 Y C -2.034 173.951 175.900 0.141 0.000 1.055 133 Y CA -0.904 57.319 58.100 0.206 0.000 1.020 133 Y CB 2.137 40.835 38.460 0.396 0.000 1.301 133 Y HN 0.756 nan 8.280 nan 0.000 0.453 134 V N 4.783 124.443 119.914 -0.423 0.000 2.417 134 V HA 0.880 4.997 4.120 -0.005 0.000 0.291 134 V C -0.328 175.587 176.094 -0.298 0.000 1.024 134 V CA -0.495 61.673 62.300 -0.220 0.000 0.861 134 V CB 0.996 32.745 31.823 -0.124 0.000 0.985 134 V HN 0.881 nan 8.190 nan 0.000 0.436 135 A N 5.058 127.875 122.820 -0.005 0.000 2.350 135 A HA 0.855 5.172 4.320 -0.005 0.000 0.324 135 A C -0.487 177.121 177.584 0.040 0.000 1.118 135 A CA -0.752 51.342 52.037 0.095 0.000 0.783 135 A CB 0.853 19.991 19.000 0.229 0.000 1.236 135 A HN 0.803 nan 8.150 nan 0.000 0.457 136 I N 2.252 122.837 120.570 0.025 0.000 2.533 136 I HA -0.041 4.126 4.170 -0.005 0.000 0.284 136 I C 1.463 177.557 176.117 -0.038 0.000 1.109 136 I CA 0.154 61.449 61.300 -0.009 0.000 1.412 136 I CB 0.951 38.941 38.000 -0.017 0.000 1.396 136 I HN 0.901 nan 8.210 nan 0.000 0.543 137 Q N 4.763 124.546 119.800 -0.029 0.000 2.061 137 Q HA -0.246 4.091 4.340 -0.005 0.000 0.204 137 Q C 2.283 178.249 176.000 -0.057 0.000 0.984 137 Q CA 2.144 57.932 55.803 -0.026 0.000 0.846 137 Q CB -0.175 28.561 28.738 -0.004 0.000 0.902 137 Q HN 0.914 nan 8.270 nan 0.000 0.421 138 A N 0.217 122.992 122.820 -0.075 0.000 1.933 138 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 138 A C 2.332 179.819 177.584 -0.163 0.000 1.175 138 A CA 1.453 53.436 52.037 -0.090 0.000 0.628 138 A CB -0.667 18.285 19.000 -0.080 0.000 0.814 138 A HN 0.229 nan 8.150 nan 0.000 0.444 139 V N 0.166 119.943 119.914 -0.228 0.000 2.358 139 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 139 V C 2.541 178.262 176.094 -0.621 0.000 1.047 139 V CA 1.776 63.799 62.300 -0.461 0.000 1.035 139 V CB -0.805 30.749 31.823 -0.448 0.000 0.658 139 V HN 0.570 nan 8.190 nan 0.000 0.452 140 L N -0.054 120.982 121.223 -0.313 0.000 2.013 140 L HA -0.216 4.121 4.340 -0.005 0.000 0.212 140 L C 2.672 179.493 176.870 -0.081 0.000 1.073 140 L CA 1.923 56.679 54.840 -0.140 0.000 0.753 140 L CB -0.766 41.263 42.059 -0.051 0.000 0.890 140 L HN 0.333 nan 8.230 nan 0.000 0.432 141 S N 0.013 115.668 115.700 -0.075 0.000 2.359 141 S HA -0.208 4.259 4.470 -0.005 0.000 0.224 141 S C 1.870 176.452 174.600 -0.030 0.000 1.035 141 S CA 1.351 59.535 58.200 -0.025 0.000 1.018 141 S CB -0.411 62.778 63.200 -0.018 0.000 0.876 141 S HN 0.217 nan 8.310 nan 0.000 0.448 142 L N 0.927 122.090 121.223 -0.100 0.000 2.013 142 L HA -0.150 4.187 4.340 -0.005 0.000 0.212 142 L C 2.004 178.892 176.870 0.031 0.000 1.073 142 L CA 1.781 56.575 54.840 -0.077 0.000 0.753 142 L CB -0.744 41.218 42.059 -0.163 0.000 0.890 142 L HN 0.426 nan 8.230 nan 0.000 0.432 143 Y N -1.163 119.112 120.300 -0.042 0.000 2.181 143 Y HA -0.295 4.252 4.550 -0.004 0.000 0.288 143 Y C 2.513 178.391 175.900 -0.037 0.000 1.146 143 Y CA 0.379 58.448 58.100 -0.052 0.000 1.164 143 Y CB -0.536 37.879 38.460 -0.075 0.000 0.982 143 Y HN 0.351 nan 8.280 nan 0.000 0.515 144 A N 0.110 123.013 122.820 0.139 0.000 1.986 144 A HA -0.267 4.050 4.320 -0.005 0.000 0.220 144 A C 2.220 179.845 177.584 0.068 0.000 1.171 144 A CA 2.111 54.197 52.037 0.082 0.000 0.640 144 A CB -0.938 18.106 19.000 0.072 0.000 0.811 144 A HN 0.481 nan 8.150 nan 0.000 0.451 145 S N -1.297 114.442 115.700 0.065 0.000 2.631 145 S HA 0.370 4.837 4.470 -0.005 0.000 0.217 145 S C 1.204 175.836 174.600 0.052 0.000 0.958 145 S CA 0.974 59.205 58.200 0.052 0.000 0.920 145 S CB -0.742 62.484 63.200 0.043 0.000 0.776 145 S HN 2.016 nan 8.310 nan 0.000 0.517 146 G N 1.199 110.036 108.800 0.061 0.000 2.272 146 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.280 146 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.280 146 G C -0.133 174.797 174.900 0.050 0.000 1.067 146 G CA 0.091 45.218 45.100 0.045 0.000 0.902 146 G HN 0.661 nan 8.290 nan 0.000 0.500 147 R N -1.474 119.075 120.500 0.081 0.000 2.725 147 R HA 0.678 5.015 4.340 -0.005 0.000 0.277 147 R C 1.189 177.561 176.300 0.120 0.000 0.987 147 R CA -0.208 55.935 56.100 0.072 0.000 0.901 147 R CB 1.379 31.712 30.300 0.054 0.000 1.207 147 R HN 0.313 nan 8.270 nan 0.000 0.463 148 T N -3.305 111.294 114.554 0.075 0.000 2.985 148 T HA 0.156 4.503 4.350 -0.005 0.000 0.254 148 T C 0.409 175.119 174.700 0.017 0.000 1.021 148 T CA 0.174 62.328 62.100 0.090 0.000 0.957 148 T CB 0.512 69.397 68.868 0.029 0.000 1.047 148 T HN 0.386 nan 8.240 nan 0.000 0.511 149 T N 0.991 115.553 114.554 0.012 0.000 2.881 149 T HA 0.733 5.081 4.350 -0.005 0.000 0.290 149 T C -0.215 174.516 174.700 0.052 0.000 1.000 149 T CA -0.225 61.896 62.100 0.034 0.000 0.978 149 T CB 1.619 70.514 68.868 0.045 0.000 0.997 149 T HN 0.716 nan 8.240 nan 0.000 0.443 150 G N 1.452 110.284 108.800 0.053 0.000 2.313 150 G HA2 0.456 4.414 3.960 -0.005 0.000 0.296 150 G HA3 0.456 4.414 3.960 -0.005 0.000 0.296 150 G C -2.140 172.767 174.900 0.012 0.000 1.356 150 G CA -0.822 44.301 45.100 0.037 0.000 0.833 150 G HN 0.837 nan 8.290 nan 0.000 0.552 151 I N 0.629 121.198 120.570 -0.001 0.000 2.406 151 I HA 0.654 4.821 4.170 -0.005 0.000 0.290 151 I C -0.602 175.509 176.117 -0.011 0.000 0.999 151 I CA -1.057 60.230 61.300 -0.021 0.000 1.124 151 I CB 1.604 39.574 38.000 -0.050 0.000 1.289 151 I HN 0.311 nan 8.210 nan 0.000 0.441 152 V N 8.399 128.302 119.914 -0.018 0.000 2.407 152 V HA 0.346 4.463 4.120 -0.005 0.000 0.278 152 V C 0.231 176.326 176.094 0.002 0.000 1.037 152 V CA -0.527 61.767 62.300 -0.010 0.000 0.900 152 V CB 1.486 33.293 31.823 -0.027 0.000 0.983 152 V HN 0.639 nan 8.190 nan 0.000 0.459 153 M N 4.838 124.444 119.600 0.011 0.000 2.103 153 M HA 0.377 4.854 4.480 -0.005 0.000 0.350 153 M C -0.813 175.497 176.300 0.016 0.000 1.100 153 M CA -0.456 54.852 55.300 0.012 0.000 1.042 153 M CB 0.519 33.126 32.600 0.012 0.000 1.368 153 M HN 0.624 nan 8.290 nan 0.000 0.404 154 D N 2.415 122.833 120.400 0.030 0.000 2.313 154 D HA 0.275 4.912 4.640 -0.005 0.000 0.239 154 D C -1.164 175.150 176.300 0.023 0.000 1.142 154 D CA 0.430 54.453 54.000 0.038 0.000 0.847 154 D CB 0.939 41.783 40.800 0.074 0.000 1.082 154 D HN 0.469 nan 8.370 nan 0.000 0.480 155 S N 2.246 117.949 115.700 0.005 0.000 2.707 155 S HA 0.722 5.189 4.470 -0.005 0.000 0.303 155 S C 0.214 174.807 174.600 -0.012 0.000 1.132 155 S CA -0.517 57.675 58.200 -0.013 0.000 1.046 155 S CB 0.924 64.112 63.200 -0.020 0.000 1.004 155 S HN 0.502 nan 8.310 nan 0.000 0.483 156 G N 2.683 111.474 108.800 -0.015 0.000 3.410 156 G HA2 0.252 4.209 3.960 -0.005 0.000 0.189 156 G HA3 0.252 4.209 3.960 -0.005 0.000 0.189 156 G C 0.184 175.065 174.900 -0.033 0.000 1.404 156 G CA 0.029 45.117 45.100 -0.020 0.000 0.898 156 G HN 0.621 nan 8.290 nan 0.000 0.650 157 D N -1.684 118.692 120.400 -0.040 0.000 2.324 157 D HA 0.163 4.800 4.640 -0.005 0.000 0.212 157 D C 2.075 178.325 176.300 -0.083 0.000 0.984 157 D CA 1.288 55.255 54.000 -0.056 0.000 0.885 157 D CB 0.166 40.934 40.800 -0.053 0.000 0.996 157 D HN 0.379 nan 8.370 nan 0.000 0.505 158 G N -0.532 108.217 108.800 -0.085 0.000 2.833 158 G HA2 0.340 4.297 3.960 -0.005 0.000 0.214 158 G HA3 0.340 4.297 3.960 -0.005 0.000 0.214 158 G C -0.257 174.589 174.900 -0.091 0.000 1.075 158 G CA 0.049 45.086 45.100 -0.104 0.000 0.799 158 G HN 0.179 nan 8.290 nan 0.000 0.541 159 V N 0.551 120.418 119.914 -0.077 0.000 3.048 159 V HA 0.651 4.768 4.120 -0.005 0.000 0.303 159 V C -1.334 174.676 176.094 -0.139 0.000 1.214 159 V CA -0.613 61.614 62.300 -0.121 0.000 0.984 159 V CB 2.441 34.212 31.823 -0.086 0.000 1.054 159 V HN 0.127 nan 8.190 nan 0.000 0.430 160 S N 3.841 119.395 115.700 -0.243 0.000 2.501 160 S HA 0.801 5.268 4.470 -0.005 0.000 0.301 160 S C -1.183 173.142 174.600 -0.457 0.000 1.096 160 S CA -0.475 57.585 58.200 -0.233 0.000 1.063 160 S CB 1.327 64.426 63.200 -0.169 0.000 1.042 160 S HN 0.845 nan 8.310 nan 0.000 0.494 161 H N 0.294 119.335 119.070 -0.047 0.000 2.851 161 H HA 0.531 5.086 4.556 -0.002 0.000 0.372 161 H C -0.384 174.915 175.328 -0.049 0.000 1.158 161 H CA -0.723 55.297 56.048 -0.047 0.000 1.159 161 H CB 1.633 31.372 29.762 -0.038 0.000 1.757 161 H HN 0.618 nan 8.280 nan 0.000 0.546 162 T N 0.230 114.829 114.554 0.074 0.000 2.758 162 T HA 0.560 4.907 4.350 -0.005 0.000 0.285 162 T C -0.615 174.091 174.700 0.010 0.000 0.981 162 T CA -0.822 61.289 62.100 0.019 0.000 0.965 162 T CB 0.573 69.426 68.868 -0.024 0.000 0.927 162 T HN 0.260 nan 8.240 nan 0.000 0.448 163 V N 4.984 124.892 119.914 -0.011 0.000 2.385 163 V HA 0.386 4.503 4.120 -0.005 0.000 0.277 163 V C -2.638 173.427 176.094 -0.048 0.000 1.012 163 V CA -2.036 60.242 62.300 -0.037 0.000 0.832 163 V CB 1.123 32.919 31.823 -0.045 0.000 1.028 163 V HN 0.735 nan 8.190 nan 0.000 0.436 164 P HA 0.509 nan 4.420 nan 0.000 0.279 164 P C -0.669 176.624 177.300 -0.011 0.000 1.239 164 P CA -0.028 63.043 63.100 -0.049 0.000 0.789 164 P CB 0.951 32.599 31.700 -0.087 0.000 0.933 165 I N 2.926 123.513 120.570 0.029 0.000 2.619 165 I HA 0.401 4.569 4.170 -0.005 0.000 0.292 165 I C -1.092 175.122 176.117 0.161 0.000 1.100 165 I CA -0.866 60.472 61.300 0.063 0.000 1.043 165 I CB 2.096 40.081 38.000 -0.025 0.000 1.239 165 I HN 0.314 nan 8.210 nan 0.000 0.420 166 Y N 5.175 125.514 120.300 0.066 0.000 2.346 166 Y HA 0.313 4.860 4.550 -0.005 0.000 0.332 166 Y C 0.208 176.191 175.900 0.138 0.000 0.985 166 Y CA -0.466 57.686 58.100 0.087 0.000 1.112 166 Y CB 1.208 39.720 38.460 0.086 0.000 1.170 166 Y HN 0.719 nan 8.280 nan 0.000 0.447 167 E N 4.339 124.293 120.200 -0.409 0.000 2.476 167 E HA -0.284 4.064 4.350 -0.005 0.000 0.251 167 E C 0.926 177.537 176.600 0.019 0.000 1.130 167 E CA 1.079 57.299 56.400 -0.300 0.000 0.736 167 E CB -1.342 28.054 29.700 -0.507 0.000 1.298 167 E HN 1.270 nan 8.360 nan 0.000 0.400 168 G N -1.276 107.530 108.800 0.009 0.000 2.218 168 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.216 168 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.216 168 G C -0.329 174.304 174.900 -0.445 0.000 0.994 168 G CA 0.117 45.157 45.100 -0.100 0.000 0.637 168 G HN 0.233 nan 8.290 nan 0.000 0.505 169 Y N 0.981 121.336 120.300 0.091 0.000 2.406 169 Y HA 0.716 5.263 4.550 -0.005 0.000 0.340 169 Y C 0.619 176.571 175.900 0.086 0.000 0.975 169 Y CA -0.537 57.625 58.100 0.102 0.000 1.056 169 Y CB 1.852 40.404 38.460 0.152 0.000 1.210 169 Y HN 0.485 nan 8.280 nan 0.000 0.448 170 A N 3.377 126.290 122.820 0.155 0.000 2.507 170 A HA 0.399 4.716 4.320 -0.005 0.000 0.235 170 A C -0.540 177.116 177.584 0.121 0.000 1.070 170 A CA -0.146 51.944 52.037 0.088 0.000 0.768 170 A CB 0.041 19.061 19.000 0.033 0.000 1.011 170 A HN 0.806 nan 8.150 nan 0.000 0.502 171 L N 3.684 124.930 121.223 0.038 0.000 2.321 171 L HA 0.282 4.619 4.340 -0.005 0.000 0.272 171 L C -1.457 175.343 176.870 -0.118 0.000 1.050 171 L CA -1.516 53.321 54.840 -0.006 0.000 0.893 171 L CB 1.361 43.360 42.059 -0.100 0.000 1.272 171 L HN 0.557 nan 8.230 nan 0.000 0.435 172 P HA -0.211 nan 4.420 nan 0.000 0.217 172 P C 1.161 178.446 177.300 -0.025 0.000 1.148 172 P CA 1.589 64.693 63.100 0.006 0.000 0.828 172 P CB -0.066 31.671 31.700 0.063 0.000 0.783 173 H N -1.037 118.035 119.070 0.003 0.000 2.491 173 H HA 0.241 4.794 4.556 -0.005 0.000 0.290 173 H C 1.560 176.879 175.328 -0.015 0.000 1.050 173 H CA 1.168 57.211 56.048 -0.008 0.000 1.309 173 H CB -0.861 28.892 29.762 -0.015 0.000 1.392 173 H HN 0.089 nan 8.280 nan 0.000 0.554 174 A N 0.865 123.317 122.820 -0.612 0.000 2.308 174 A HA 0.281 4.598 4.320 -0.005 0.000 0.217 174 A C 0.536 177.999 177.584 -0.202 0.000 1.216 174 A CA -0.442 51.348 52.037 -0.412 0.000 0.864 174 A CB -0.212 18.468 19.000 -0.534 0.000 0.902 174 A HN 0.318 nan 8.150 nan 0.000 0.499 175 I N 1.220 121.704 120.570 -0.143 0.000 2.441 175 I HA 0.188 4.355 4.170 -0.005 0.000 0.287 175 I C -0.609 175.499 176.117 -0.016 0.000 1.049 175 I CA -0.235 61.027 61.300 -0.063 0.000 1.381 175 I CB 1.126 39.100 38.000 -0.044 0.000 1.409 175 I HN 0.050 nan 8.210 nan 0.000 0.523 176 L N 6.915 128.143 121.223 0.008 0.000 2.354 176 L HA 0.562 4.899 4.340 -0.005 0.000 0.269 176 L C -0.266 176.632 176.870 0.047 0.000 1.005 176 L CA -0.612 54.235 54.840 0.011 0.000 0.819 176 L CB 1.743 43.782 42.059 -0.033 0.000 1.311 176 L HN 0.556 nan 8.230 nan 0.000 0.423 177 R N 2.819 123.315 120.500 -0.008 0.000 2.480 177 R HA 0.712 5.049 4.340 -0.005 0.000 0.306 177 R C -1.861 174.328 176.300 -0.184 0.000 0.958 177 R CA -0.674 55.340 56.100 -0.143 0.000 0.861 177 R CB 1.481 31.760 30.300 -0.035 0.000 1.171 177 R HN 0.447 nan 8.270 nan 0.000 0.445 178 L N 4.195 125.256 121.223 -0.270 0.000 2.316 178 L HA 0.396 4.733 4.340 -0.005 0.000 0.280 178 L C -1.049 175.696 176.870 -0.209 0.000 1.006 178 L CA -0.282 54.439 54.840 -0.199 0.000 0.836 178 L CB 1.633 43.585 42.059 -0.178 0.000 1.221 178 L HN 0.675 nan 8.230 nan 0.000 0.418 179 D N 5.899 126.206 120.400 -0.156 0.000 2.767 179 D HA 0.187 4.824 4.640 -0.005 0.000 0.231 179 D C -0.589 175.640 176.300 -0.119 0.000 1.105 179 D CA 0.736 54.657 54.000 -0.131 0.000 1.024 179 D CB -0.255 40.487 40.800 -0.098 0.000 1.123 179 D HN 0.404 nan 8.370 nan 0.000 0.470 180 L N 0.176 121.321 121.223 -0.131 0.000 2.482 180 L HA 0.657 4.994 4.340 -0.005 0.000 0.269 180 L C -1.150 175.653 176.870 -0.112 0.000 0.967 180 L CA -0.310 54.459 54.840 -0.119 0.000 0.851 180 L CB 1.267 43.244 42.059 -0.136 0.000 1.242 180 L HN 0.157 nan 8.230 nan 0.000 0.404 181 A N 2.998 125.768 122.820 -0.084 0.000 3.613 181 A HA 0.677 4.994 4.320 -0.005 0.000 0.276 181 A C 0.836 178.408 177.584 -0.019 0.000 1.115 181 A CA 0.197 52.199 52.037 -0.057 0.000 0.652 181 A CB 0.045 19.004 19.000 -0.067 0.000 1.498 181 A HN 0.740 nan 8.150 nan 0.000 0.710 182 G N -0.454 108.341 108.800 -0.008 0.000 2.422 182 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.218 182 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.218 182 G C 1.442 176.344 174.900 0.003 0.000 1.146 182 G CA 1.428 46.539 45.100 0.019 0.000 0.769 182 G HN 0.728 nan 8.290 nan 0.000 0.547 183 R N 0.421 120.899 120.500 -0.036 0.000 2.081 183 R HA -0.069 4.268 4.340 -0.005 0.000 0.235 183 R C 2.005 178.290 176.300 -0.025 0.000 1.131 183 R CA 1.720 57.790 56.100 -0.050 0.000 0.960 183 R CB -0.203 30.034 30.300 -0.106 0.000 0.856 183 R HN 0.235 nan 8.270 nan 0.000 0.436 184 D N 0.116 120.501 120.400 -0.025 0.000 2.178 184 D HA -0.141 4.496 4.640 -0.005 0.000 0.202 184 D C 1.731 178.056 176.300 0.043 0.000 0.974 184 D CA 0.843 54.837 54.000 -0.011 0.000 0.841 184 D CB 0.075 40.847 40.800 -0.046 0.000 0.953 184 D HN 0.177 nan 8.370 nan 0.000 0.478 185 L N 0.944 122.202 121.223 0.058 0.000 2.072 185 L HA -0.077 4.260 4.340 -0.005 0.000 0.205 185 L C 2.537 179.478 176.870 0.118 0.000 1.079 185 L CA 1.433 56.347 54.840 0.123 0.000 0.752 185 L CB -1.211 40.942 42.059 0.157 0.000 0.906 185 L HN -0.031 nan 8.230 nan 0.000 0.436 186 T N -0.678 113.913 114.554 0.061 0.000 2.684 186 T HA -0.175 4.172 4.350 -0.005 0.000 0.267 186 T C 1.468 176.162 174.700 -0.008 0.000 1.036 186 T CA 1.551 63.654 62.100 0.005 0.000 1.148 186 T CB -0.225 68.633 68.868 -0.017 0.000 0.863 186 T HN 0.287 nan 8.240 nan 0.000 0.436 187 D N 0.008 120.422 120.400 0.023 0.000 2.117 187 D HA -0.074 4.563 4.640 -0.005 0.000 0.197 187 D C 1.751 178.100 176.300 0.082 0.000 0.987 187 D CA 0.913 54.933 54.000 0.033 0.000 0.829 187 D CB -0.441 40.382 40.800 0.038 0.000 0.961 187 D HN 0.364 nan 8.370 nan 0.000 0.460 188 Y N 0.925 121.209 120.300 -0.027 0.000 2.181 188 Y HA -0.188 4.356 4.550 -0.010 0.000 0.288 188 Y C 2.296 178.178 175.900 -0.030 0.000 1.146 188 Y CA 1.199 59.287 58.100 -0.019 0.000 1.164 188 Y CB -0.476 37.982 38.460 -0.003 0.000 0.982 188 Y HN -0.134 nan 8.280 nan 0.000 0.515 189 M N -0.143 119.391 119.600 -0.111 0.000 2.108 189 M HA -0.236 4.241 4.480 -0.005 0.000 0.261 189 M C 2.398 178.579 176.300 -0.198 0.000 1.066 189 M CA 2.056 57.234 55.300 -0.204 0.000 1.107 189 M CB -0.585 31.937 32.600 -0.131 0.000 1.356 189 M HN 0.446 nan 8.290 nan 0.000 0.406 190 M N -0.453 119.051 119.600 -0.160 0.000 2.080 190 M HA -0.282 4.195 4.480 -0.005 0.000 0.260 190 M C 2.167 178.448 176.300 -0.031 0.000 1.068 190 M CA 2.076 57.293 55.300 -0.139 0.000 1.109 190 M CB -0.339 32.201 32.600 -0.099 0.000 1.342 190 M HN 0.330 nan 8.290 nan 0.000 0.405 191 K N 0.715 121.083 120.400 -0.052 0.000 2.009 191 K HA -0.207 4.110 4.320 -0.005 0.000 0.210 191 K C 1.812 178.358 176.600 -0.090 0.000 1.049 191 K CA 2.234 58.498 56.287 -0.037 0.000 0.929 191 K CB -0.578 31.921 32.500 -0.002 0.000 0.714 191 K HN 0.683 nan 8.250 nan 0.000 0.440 192 I N -1.440 118.989 120.570 -0.236 0.000 2.546 192 I HA -0.153 4.014 4.170 -0.005 0.000 0.255 192 I C 1.852 177.910 176.117 -0.099 0.000 1.163 192 I CA 0.932 62.085 61.300 -0.244 0.000 1.457 192 I CB -0.269 37.453 38.000 -0.463 0.000 1.092 192 I HN 0.068 nan 8.210 nan 0.000 0.434 193 L N 1.038 122.260 121.223 -0.001 0.000 2.072 193 L HA -0.094 4.243 4.340 -0.005 0.000 0.205 193 L C 2.734 179.752 176.870 0.247 0.000 1.079 193 L CA 1.543 56.512 54.840 0.215 0.000 0.752 193 L CB -0.905 41.392 42.059 0.398 0.000 0.906 193 L HN 0.247 nan 8.230 nan 0.000 0.436 194 T N -0.377 114.304 114.554 0.211 0.000 2.652 194 T HA -0.229 4.119 4.350 -0.005 0.000 0.267 194 T C 1.710 176.418 174.700 0.013 0.000 1.039 194 T CA 1.649 63.827 62.100 0.130 0.000 1.153 194 T CB -0.222 68.720 68.868 0.123 0.000 0.863 194 T HN 0.401 nan 8.240 nan 0.000 0.428 195 E N 0.462 120.654 120.200 -0.014 0.000 2.118 195 E HA -0.180 4.167 4.350 -0.005 0.000 0.195 195 E C 2.360 178.905 176.600 -0.090 0.000 0.992 195 E CA 0.940 57.308 56.400 -0.053 0.000 0.804 195 E CB -0.141 29.524 29.700 -0.060 0.000 0.741 195 E HN 0.246 nan 8.360 nan 0.000 0.458 196 R N 0.132 120.568 120.500 -0.106 0.000 2.105 196 R HA -0.127 4.210 4.340 -0.005 0.000 0.239 196 R C 1.362 177.481 176.300 -0.302 0.000 1.135 196 R CA 2.130 58.120 56.100 -0.183 0.000 0.967 196 R CB -0.130 30.075 30.300 -0.159 0.000 0.861 196 R HN 0.243 nan 8.270 nan 0.000 0.442 197 G N -3.305 105.300 108.800 -0.324 0.000 2.870 197 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.216 197 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.216 197 G C -0.390 174.306 174.900 -0.340 0.000 0.973 197 G CA -0.224 44.679 45.100 -0.328 0.000 0.807 197 G HN 0.227 nan 8.290 nan 0.000 0.573 198 Y N 0.886 121.124 120.300 -0.103 0.000 2.326 198 Y HA 0.672 5.218 4.550 -0.007 0.000 0.324 198 Y C 0.848 176.567 175.900 -0.303 0.000 1.291 198 Y CA -0.094 57.857 58.100 -0.248 0.000 1.348 198 Y CB 1.834 40.095 38.460 -0.332 0.000 1.294 198 Y HN 0.087 nan 8.280 nan 0.000 0.525 199 S N 1.688 117.205 115.700 -0.305 0.000 2.736 199 S HA 0.487 4.954 4.470 -0.005 0.000 0.285 199 S C -1.602 172.763 174.600 -0.391 0.000 1.163 199 S CA -0.670 57.390 58.200 -0.234 0.000 1.025 199 S CB -0.102 63.038 63.200 -0.101 0.000 1.030 199 S HN 0.473 nan 8.310 nan 0.000 0.486 200 F N 3.443 123.421 119.950 0.046 0.000 2.293 200 F HA 0.376 4.900 4.527 -0.006 0.000 0.370 200 F C 1.437 177.251 175.800 0.023 0.000 1.090 200 F CA -0.457 57.560 58.000 0.029 0.000 1.133 200 F CB 1.761 40.772 39.000 0.017 0.000 1.360 200 F HN 0.560 nan 8.300 nan 0.000 0.489 201 T N -0.368 114.259 114.554 0.122 0.000 2.955 201 T HA 0.013 4.361 4.350 -0.005 0.000 0.251 201 T C 1.210 175.952 174.700 0.070 0.000 1.002 201 T CA 0.569 62.716 62.100 0.078 0.000 0.970 201 T CB 0.088 68.976 68.868 0.033 0.000 1.091 201 T HN 0.620 nan 8.240 nan 0.000 0.495 202 T N 0.284 114.884 114.554 0.077 0.000 2.698 202 T HA 0.126 4.473 4.350 -0.005 0.000 0.295 202 T C 1.764 176.501 174.700 0.062 0.000 1.007 202 T CA 0.486 62.622 62.100 0.061 0.000 0.980 202 T CB 0.483 69.385 68.868 0.057 0.000 1.036 202 T HN 0.201 nan 8.240 nan 0.000 0.526 203 T N -2.069 112.512 114.554 0.046 0.000 2.995 203 T HA 0.107 4.454 4.350 -0.005 0.000 0.269 203 T C 1.854 176.579 174.700 0.041 0.000 1.091 203 T CA 0.519 62.642 62.100 0.037 0.000 1.128 203 T CB -0.621 68.260 68.868 0.023 0.000 0.891 203 T HN 0.836 nan 8.240 nan 0.000 0.492 204 A N 0.555 123.406 122.820 0.052 0.000 2.327 204 A HA 0.771 5.088 4.320 -0.005 0.000 0.228 204 A C 2.285 179.909 177.584 0.066 0.000 1.275 204 A CA 0.515 52.585 52.037 0.055 0.000 0.875 204 A CB -0.857 18.178 19.000 0.059 0.000 0.925 204 A HN 0.595 nan 8.150 nan 0.000 0.493 205 A N 0.283 123.147 122.820 0.074 0.000 1.855 205 A HA 0.195 4.512 4.320 -0.005 0.000 0.215 205 A C 2.462 180.021 177.584 -0.043 0.000 1.191 205 A CA 1.649 53.735 52.037 0.082 0.000 0.613 205 A CB -1.026 18.058 19.000 0.141 0.000 0.829 205 A HN 1.062 nan 8.150 nan 0.000 0.442 206 A N -0.113 122.692 122.820 -0.025 0.000 1.917 206 A HA 0.060 4.377 4.320 -0.005 0.000 0.219 206 A C 2.445 179.997 177.584 -0.053 0.000 1.182 206 A CA 2.403 54.412 52.037 -0.047 0.000 0.633 206 A CB -0.956 18.041 19.000 -0.005 0.000 0.819 206 A HN 1.123 nan 8.150 nan 0.000 0.448 207 A N -0.773 122.036 122.820 -0.019 0.000 2.016 207 A HA 0.119 4.436 4.320 -0.005 0.000 0.217 207 A C 2.059 179.634 177.584 -0.016 0.000 1.162 207 A CA 1.172 53.205 52.037 -0.007 0.000 0.662 207 A CB -0.446 18.566 19.000 0.020 0.000 0.812 207 A HN 0.492 nan 8.150 nan 0.000 0.450 208 I N -0.764 119.790 120.570 -0.026 0.000 2.233 208 I HA -0.160 4.007 4.170 -0.005 0.000 0.243 208 I C 2.283 178.268 176.117 -0.221 0.000 1.093 208 I CA 0.880 62.171 61.300 -0.015 0.000 1.380 208 I CB -0.188 37.862 38.000 0.083 0.000 1.067 208 I HN 0.125 nan 8.210 nan 0.000 0.413 209 V N 0.868 120.568 119.914 -0.356 0.000 2.427 209 V HA -0.268 3.849 4.120 -0.005 0.000 0.248 209 V C 2.606 178.545 176.094 -0.259 0.000 1.051 209 V CA 1.898 63.924 62.300 -0.456 0.000 1.048 209 V CB -0.759 30.738 31.823 -0.544 0.000 0.666 209 V HN 0.399 nan 8.190 nan 0.000 0.456 210 R N 0.364 120.769 120.500 -0.159 0.000 2.073 210 R HA -0.227 4.110 4.340 -0.005 0.000 0.234 210 R C 2.103 178.355 176.300 -0.081 0.000 1.134 210 R CA 2.294 58.340 56.100 -0.089 0.000 0.952 210 R CB -0.473 29.798 30.300 -0.049 0.000 0.850 210 R HN 0.574 nan 8.270 nan 0.000 0.433 211 D N -0.157 120.200 120.400 -0.072 0.000 2.144 211 D HA -0.133 4.504 4.640 -0.005 0.000 0.199 211 D C 1.811 178.048 176.300 -0.104 0.000 0.984 211 D CA 1.423 55.409 54.000 -0.023 0.000 0.834 211 D CB 0.032 40.888 40.800 0.092 0.000 0.955 211 D HN 0.335 nan 8.370 nan 0.000 0.465 212 I N 0.277 120.636 120.570 -0.352 0.000 2.179 212 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 212 I C 2.504 178.522 176.117 -0.164 0.000 1.088 212 I CA 1.050 62.063 61.300 -0.477 0.000 1.357 212 I CB -0.355 37.259 38.000 -0.643 0.000 1.051 212 I HN 0.051 nan 8.210 nan 0.000 0.409 213 K N 1.379 121.717 120.400 -0.103 0.000 2.032 213 K HA -0.246 4.071 4.320 -0.005 0.000 0.209 213 K C 1.909 178.545 176.600 0.061 0.000 1.048 213 K CA 1.994 58.307 56.287 0.044 0.000 0.927 213 K CB -0.090 32.449 32.500 0.064 0.000 0.712 213 K HN 0.380 nan 8.250 nan 0.000 0.441 214 E N -0.144 120.041 120.200 -0.024 0.000 2.208 214 E HA -0.109 4.238 4.350 -0.005 0.000 0.193 214 E C 1.926 178.520 176.600 -0.009 0.000 0.988 214 E CA 0.748 57.108 56.400 -0.066 0.000 0.828 214 E CB 0.218 29.875 29.700 -0.071 0.000 0.763 214 E HN 0.221 nan 8.360 nan 0.000 0.478 215 K N -0.047 120.375 120.400 0.038 0.000 2.242 215 K HA 0.115 4.432 4.320 -0.005 0.000 0.200 215 K C 1.824 178.493 176.600 0.114 0.000 1.050 215 K CA 0.543 56.880 56.287 0.083 0.000 0.981 215 K CB 0.578 33.165 32.500 0.144 0.000 0.795 215 K HN 0.165 nan 8.250 nan 0.000 0.477 216 L N -0.111 121.186 121.223 0.123 0.000 2.803 216 L HA 0.277 4.614 4.340 -0.005 0.000 0.246 216 L C 0.775 177.801 176.870 0.261 0.000 1.100 216 L CA -0.211 54.729 54.840 0.168 0.000 0.919 216 L CB 0.377 42.510 42.059 0.123 0.000 1.285 216 L HN -0.130 nan 8.230 nan 0.000 0.522 217 A N 0.609 123.590 122.820 0.270 0.000 2.425 217 A HA 0.365 4.682 4.320 -0.005 0.000 0.242 217 A C -0.753 177.150 177.584 0.531 0.000 1.077 217 A CA 0.343 52.591 52.037 0.352 0.000 0.781 217 A CB -0.151 19.096 19.000 0.411 0.000 1.020 217 A HN 0.350 nan 8.150 nan 0.000 0.494 218 Y N -2.010 118.462 120.300 0.287 0.000 2.656 218 Y HA 0.593 5.142 4.550 -0.002 0.000 0.334 218 Y C -1.111 174.891 175.900 0.169 0.000 1.179 218 Y CA -1.481 56.775 58.100 0.260 0.000 1.050 218 Y CB 0.753 39.333 38.460 0.200 0.000 1.308 218 Y HN 0.395 nan 8.280 nan 0.000 0.456 219 V N 2.731 122.775 119.914 0.218 0.000 2.407 219 V HA 0.702 4.819 4.120 -0.005 0.000 0.278 219 V C 0.407 176.567 176.094 0.110 0.000 1.037 219 V CA -0.336 62.000 62.300 0.060 0.000 0.900 219 V CB 0.754 32.635 31.823 0.097 0.000 0.983 219 V HN 0.997 nan 8.190 nan 0.000 0.459 220 A N 4.261 127.073 122.820 -0.013 0.000 2.409 220 A HA 0.431 4.748 4.320 -0.005 0.000 0.262 220 A C 0.912 178.449 177.584 -0.078 0.000 1.113 220 A CA -0.303 51.718 52.037 -0.026 0.000 0.790 220 A CB 0.352 19.235 19.000 -0.196 0.000 1.046 220 A HN 0.845 nan 8.150 nan 0.000 0.496 221 L N 1.308 122.497 121.223 -0.056 0.000 1.994 221 L HA -0.036 4.301 4.340 -0.005 0.000 0.208 221 L C 0.575 177.379 176.870 -0.109 0.000 1.071 221 L CA 2.237 57.021 54.840 -0.093 0.000 0.745 221 L CB -0.180 41.843 42.059 -0.059 0.000 0.892 221 L HN 0.764 nan 8.230 nan 0.000 0.431 222 D N -1.658 118.690 120.400 -0.088 0.000 2.454 222 D HA 0.043 4.680 4.640 -0.005 0.000 0.247 222 D C 0.728 176.995 176.300 -0.056 0.000 1.129 222 D CA -0.458 53.502 54.000 -0.067 0.000 0.877 222 D CB 0.657 41.415 40.800 -0.070 0.000 1.082 222 D HN 0.094 nan 8.370 nan 0.000 0.537 223 F N 3.684 123.550 119.950 -0.140 0.000 2.102 223 F HA -0.120 4.405 4.527 -0.003 0.000 0.298 223 F C 1.767 177.551 175.800 -0.027 0.000 1.105 223 F CA 1.454 59.401 58.000 -0.087 0.000 1.239 223 F CB 0.347 39.343 39.000 -0.006 0.000 0.991 223 F HN 0.340 nan 8.300 nan 0.000 0.474 224 E N 0.603 120.733 120.200 -0.117 0.000 2.077 224 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 224 E C 2.430 178.911 176.600 -0.198 0.000 0.989 224 E CA 1.196 57.485 56.400 -0.186 0.000 0.800 224 E CB -0.994 28.693 29.700 -0.022 0.000 0.746 224 E HN 0.461 nan 8.360 nan 0.000 0.452 225 A N 1.537 124.268 122.820 -0.149 0.000 1.978 225 A HA -0.193 4.124 4.320 -0.005 0.000 0.220 225 A C 2.024 179.492 177.584 -0.195 0.000 1.170 225 A CA 1.377 53.331 52.037 -0.138 0.000 0.636 225 A CB -0.248 18.690 19.000 -0.103 0.000 0.810 225 A HN 0.073 nan 8.150 nan 0.000 0.448 226 E N -0.727 119.274 120.200 -0.332 0.000 2.072 226 E HA -0.113 4.235 4.350 -0.005 0.000 0.190 226 E C 2.081 178.514 176.600 -0.279 0.000 0.982 226 E CA 0.841 56.935 56.400 -0.510 0.000 0.803 226 E CB -0.376 28.562 29.700 -1.271 0.000 0.755 226 E HN 0.487 nan 8.360 nan 0.000 0.453 227 M N 0.700 120.152 119.600 -0.247 0.000 2.082 227 M HA -0.198 4.279 4.480 -0.005 0.000 0.258 227 M C 2.189 178.471 176.300 -0.031 0.000 1.069 227 M CA 1.513 56.777 55.300 -0.060 0.000 1.102 227 M CB -1.068 31.366 32.600 -0.277 0.000 1.336 227 M HN 0.021 nan 8.290 nan 0.000 0.404 228 Q N -0.086 119.666 119.800 -0.081 0.000 1.985 228 Q HA -0.133 4.204 4.340 -0.005 0.000 0.207 228 Q C 2.051 178.039 176.000 -0.020 0.000 0.996 228 Q CA 2.796 58.571 55.803 -0.048 0.000 0.851 228 Q CB -0.887 27.816 28.738 -0.058 0.000 0.921 228 Q HN 0.492 nan 8.270 nan 0.000 0.418 229 T N 0.382 114.918 114.554 -0.030 0.000 2.680 229 T HA -0.293 4.054 4.350 -0.005 0.000 0.268 229 T C 1.659 176.385 174.700 0.043 0.000 1.033 229 T CA 1.611 63.709 62.100 -0.004 0.000 1.152 229 T CB -0.568 68.287 68.868 -0.023 0.000 0.859 229 T HN 0.465 nan 8.240 nan 0.000 0.452 230 A N 0.816 123.692 122.820 0.093 0.000 1.968 230 A HA 0.361 4.678 4.320 -0.005 0.000 0.217 230 A C 2.542 180.171 177.584 0.076 0.000 1.169 230 A CA 1.476 53.601 52.037 0.147 0.000 0.638 230 A CB -0.737 18.440 19.000 0.296 0.000 0.812 230 A HN 0.519 nan 8.150 nan 0.000 0.446 231 A N -0.237 122.610 122.820 0.044 0.000 2.067 231 A HA 0.076 4.393 4.320 -0.005 0.000 0.217 231 A C 2.267 179.859 177.584 0.013 0.000 1.156 231 A CA 1.863 53.910 52.037 0.017 0.000 0.683 231 A CB -0.413 18.588 19.000 0.001 0.000 0.808 231 A HN 0.932 nan 8.150 nan 0.000 0.455 232 S N -2.547 113.162 115.700 0.014 0.000 2.512 232 S HA 0.359 4.826 4.470 -0.005 0.000 0.216 232 S C 0.525 175.133 174.600 0.012 0.000 1.006 232 S CA 0.639 58.843 58.200 0.008 0.000 0.915 232 S CB -0.050 63.151 63.200 0.001 0.000 0.824 232 S HN 0.439 nan 8.310 nan 0.000 0.497 233 S N 0.216 115.929 115.700 0.022 0.000 2.671 233 S HA 0.598 5.065 4.470 -0.005 0.000 0.277 233 S C -0.014 174.609 174.600 0.038 0.000 1.165 233 S CA 0.089 58.305 58.200 0.025 0.000 0.822 233 S CB 1.485 64.699 63.200 0.023 0.000 1.150 233 S HN 0.513 nan 8.310 nan 0.000 0.479 234 S N 0.801 116.524 115.700 0.038 0.000 2.602 234 S HA 0.385 4.852 4.470 -0.005 0.000 0.240 234 S C 1.310 175.944 174.600 0.058 0.000 0.992 234 S CA 0.342 58.572 58.200 0.050 0.000 0.971 234 S CB 0.267 63.492 63.200 0.041 0.000 0.855 234 S HN 0.930 nan 8.310 nan 0.000 0.481 235 A N 1.748 124.600 122.820 0.053 0.000 2.070 235 A HA 0.231 4.548 4.320 -0.005 0.000 0.220 235 A C 1.910 179.535 177.584 0.067 0.000 1.159 235 A CA 0.989 53.054 52.037 0.047 0.000 0.656 235 A CB -0.551 18.468 19.000 0.031 0.000 0.800 235 A HN 0.620 nan 8.150 nan 0.000 0.453 236 L N -0.924 120.365 121.223 0.109 0.000 2.513 236 L HA 0.122 4.459 4.340 -0.005 0.000 0.222 236 L C 0.293 177.272 176.870 0.182 0.000 1.096 236 L CA -0.210 54.733 54.840 0.173 0.000 0.857 236 L CB -0.162 42.073 42.059 0.293 0.000 1.026 236 L HN 0.327 nan 8.230 nan 0.000 0.469 237 E N 1.723 122.004 120.200 0.136 0.000 2.413 237 E HA 0.098 4.445 4.350 -0.005 0.000 0.263 237 E C -0.325 176.343 176.600 0.113 0.000 1.015 237 E CA 0.431 56.904 56.400 0.122 0.000 0.916 237 E CB 0.643 30.401 29.700 0.096 0.000 0.947 237 E HN -0.030 nan 8.360 nan 0.000 0.440 238 K N 1.339 121.812 120.400 0.121 0.000 2.375 238 K HA 0.383 4.700 4.320 -0.005 0.000 0.249 238 K C -0.779 175.892 176.600 0.118 0.000 0.942 238 K CA -0.728 55.628 56.287 0.115 0.000 0.806 238 K CB 2.215 34.794 32.500 0.132 0.000 1.227 238 K HN 0.343 nan 8.250 nan 0.000 0.430 239 S N 1.087 116.850 115.700 0.104 0.000 2.586 239 S HA 0.377 4.844 4.470 -0.005 0.000 0.274 239 S C -0.883 173.809 174.600 0.153 0.000 1.281 239 S CA -0.467 57.794 58.200 0.102 0.000 1.035 239 S CB 0.400 63.634 63.200 0.057 0.000 0.962 239 S HN 0.526 nan 8.310 nan 0.000 0.512 240 Y N 1.215 121.513 120.300 -0.003 0.000 2.361 240 Y HA 0.322 4.870 4.550 -0.002 0.000 0.328 240 Y C -0.537 175.353 175.900 -0.017 0.000 1.044 240 Y CA -0.587 57.509 58.100 -0.006 0.000 1.085 240 Y CB 1.083 39.538 38.460 -0.008 0.000 1.194 240 Y HN 0.715 nan 8.280 nan 0.000 0.438 241 E N 6.799 126.684 120.200 -0.525 0.000 2.180 241 E HA 0.300 4.647 4.350 -0.005 0.000 0.283 241 E C -0.852 175.471 176.600 -0.460 0.000 1.061 241 E CA -0.336 55.835 56.400 -0.382 0.000 0.861 241 E CB 0.608 30.147 29.700 -0.269 0.000 1.056 241 E HN 0.733 nan 8.360 nan 0.000 0.407 242 L N 5.919 127.059 121.223 -0.138 0.000 2.464 242 L HA 0.126 4.463 4.340 -0.005 0.000 0.264 242 L C -1.421 175.428 176.870 -0.035 0.000 1.199 242 L CA -1.617 53.223 54.840 0.001 0.000 0.818 242 L CB 0.162 42.264 42.059 0.070 0.000 1.102 242 L HN 0.540 nan 8.230 nan 0.000 0.473 243 P HA -0.211 nan 4.420 nan 0.000 0.216 243 P C 0.780 178.077 177.300 -0.005 0.000 1.154 243 P CA 1.401 64.504 63.100 0.004 0.000 0.865 243 P CB -0.017 31.703 31.700 0.033 0.000 0.789 244 D N -2.032 118.370 120.400 0.004 0.000 2.348 244 D HA 0.002 4.639 4.640 -0.005 0.000 0.216 244 D C 1.480 177.772 176.300 -0.013 0.000 0.970 244 D CA 1.217 55.215 54.000 -0.002 0.000 0.889 244 D CB -0.950 39.852 40.800 0.003 0.000 0.912 244 D HN 0.293 nan 8.370 nan 0.000 0.524 245 G N -0.729 108.056 108.800 -0.025 0.000 2.213 245 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.226 245 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.226 245 G C 0.105 174.986 174.900 -0.032 0.000 0.992 245 G CA 0.003 45.082 45.100 -0.034 0.000 0.632 245 G HN 0.467 nan 8.290 nan 0.000 0.511 246 Q N 0.310 120.097 119.800 -0.023 0.000 2.315 246 Q HA 0.401 4.738 4.340 -0.005 0.000 0.289 246 Q C 0.089 176.073 176.000 -0.027 0.000 1.044 246 Q CA 0.339 56.131 55.803 -0.019 0.000 0.920 246 Q CB 1.464 30.192 28.738 -0.016 0.000 1.214 246 Q HN 0.258 nan 8.270 nan 0.000 0.392 247 V N 5.185 125.089 119.914 -0.017 0.000 2.398 247 V HA 0.459 4.576 4.120 -0.005 0.000 0.286 247 V C 0.160 176.254 176.094 0.001 0.000 1.026 247 V CA -0.530 61.762 62.300 -0.012 0.000 0.868 247 V CB 0.861 32.679 31.823 -0.007 0.000 0.982 247 V HN 0.619 nan 8.190 nan 0.000 0.443 248 I N 1.321 121.882 120.570 -0.015 0.000 3.023 248 I HA 0.796 4.963 4.170 -0.005 0.000 0.312 248 I C -0.227 175.908 176.117 0.031 0.000 1.056 248 I CA -0.443 60.810 61.300 -0.077 0.000 1.033 248 I CB 2.555 40.238 38.000 -0.527 0.000 1.233 248 I HN 0.410 nan 8.210 nan 0.000 0.462 249 T N 4.486 119.114 114.554 0.122 0.000 2.797 249 T HA 0.578 4.925 4.350 -0.005 0.000 0.279 249 T C -0.297 174.515 174.700 0.188 0.000 0.991 249 T CA -0.328 61.867 62.100 0.158 0.000 0.979 249 T CB 1.267 70.234 68.868 0.164 0.000 0.943 249 T HN 0.297 nan 8.240 nan 0.000 0.444 250 I N 3.193 123.844 120.570 0.135 0.000 2.355 250 I HA 0.447 4.614 4.170 -0.005 0.000 0.288 250 I C 0.937 177.113 176.117 0.098 0.000 0.999 250 I CA -0.422 60.944 61.300 0.110 0.000 1.163 250 I CB 0.724 38.763 38.000 0.066 0.000 1.316 250 I HN 0.789 nan 8.210 nan 0.000 0.454 251 G N 5.492 114.330 108.800 0.063 0.000 2.968 251 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.206 251 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.206 251 G C 0.811 175.675 174.900 -0.059 0.000 2.051 251 G CA 0.159 45.284 45.100 0.041 0.000 0.773 251 G HN 0.579 nan 8.290 nan 0.000 0.741 252 N N 0.844 119.427 118.700 -0.194 0.000 2.494 252 N HA 0.017 4.754 4.740 -0.005 0.000 0.182 252 N C 1.446 176.466 175.510 -0.816 0.000 1.076 252 N CA 1.207 53.879 53.050 -0.629 0.000 0.908 252 N CB -0.159 38.063 38.487 -0.442 0.000 0.967 252 N HN 0.437 nan 8.380 nan 0.000 0.449 253 E N 0.775 120.742 120.200 -0.388 0.000 2.209 253 E HA -0.077 4.270 4.350 -0.005 0.000 0.196 253 E C 1.817 178.254 176.600 -0.272 0.000 0.993 253 E CA 0.907 57.129 56.400 -0.297 0.000 0.819 253 E CB -0.103 29.499 29.700 -0.163 0.000 0.745 253 E HN 0.435 nan 8.360 nan 0.000 0.477 254 R N -0.201 120.162 120.500 -0.228 0.000 2.096 254 R HA -0.172 4.166 4.340 -0.005 0.000 0.240 254 R C 2.048 178.217 176.300 -0.218 0.000 1.139 254 R CA 1.927 57.977 56.100 -0.082 0.000 0.952 254 R CB -0.454 29.950 30.300 0.173 0.000 0.854 254 R HN 0.401 nan 8.270 nan 0.000 0.436 255 F N -1.496 118.244 119.950 -0.350 0.000 2.717 255 F HA 0.347 4.872 4.527 -0.003 0.000 0.295 255 F C 1.890 177.662 175.800 -0.047 0.000 1.117 255 F CA -0.430 57.318 58.000 -0.420 0.000 1.361 255 F CB -0.127 38.484 39.000 -0.650 0.000 1.112 255 F HN -0.296 nan 8.300 nan 0.000 0.594 256 R N 0.389 120.774 120.500 -0.192 0.000 2.090 256 R HA -0.103 4.234 4.340 -0.005 0.000 0.228 256 R C 2.374 178.805 176.300 0.218 0.000 1.110 256 R CA 1.323 57.514 56.100 0.152 0.000 0.973 256 R CB -1.006 29.287 30.300 -0.011 0.000 0.869 256 R HN 0.566 nan 8.270 nan 0.000 0.440 257 C N 1.915 121.242 119.300 0.046 0.000 2.413 257 C HA -0.024 4.433 4.460 -0.005 0.000 0.278 257 C C -0.463 174.552 174.990 0.042 0.000 1.224 257 C CA 0.770 59.871 59.018 0.138 0.000 1.732 257 C CB -1.078 26.665 27.740 0.005 0.000 2.050 257 C HN 0.273 nan 8.230 nan 0.000 0.463 258 P HA -0.064 nan 4.420 nan 0.000 0.226 258 P C 1.171 178.362 177.300 -0.181 0.000 1.153 258 P CA 1.616 64.427 63.100 -0.481 0.000 0.777 258 P CB -0.331 30.672 31.700 -1.161 0.000 0.794 259 E N 1.414 121.567 120.200 -0.078 0.000 2.171 259 E HA -0.192 4.155 4.350 -0.005 0.000 0.197 259 E C 1.985 178.395 176.600 -0.317 0.000 0.997 259 E CA 1.534 57.837 56.400 -0.162 0.000 0.810 259 E CB -1.142 28.339 29.700 -0.364 0.000 0.738 259 E HN 0.152 nan 8.360 nan 0.000 0.467 260 A N 0.100 122.777 122.820 -0.237 0.000 2.070 260 A HA -0.129 4.188 4.320 -0.005 0.000 0.220 260 A C 2.144 179.530 177.584 -0.329 0.000 1.159 260 A CA 1.198 53.013 52.037 -0.370 0.000 0.656 260 A CB -0.618 18.198 19.000 -0.307 0.000 0.800 260 A HN 0.359 nan 8.150 nan 0.000 0.453 261 L N -2.176 118.869 121.223 -0.296 0.000 2.046 261 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 261 L C 2.210 178.761 176.870 -0.531 0.000 1.077 261 L CA 1.405 55.993 54.840 -0.420 0.000 0.747 261 L CB -0.505 41.233 42.059 -0.535 0.000 0.896 261 L HN 0.446 nan 8.230 nan 0.000 0.432 262 F N -0.932 118.872 119.950 -0.242 0.000 2.569 262 F HA 0.038 4.563 4.527 -0.004 0.000 0.295 262 F C 1.041 176.701 175.800 -0.234 0.000 1.115 262 F CA 0.299 58.177 58.000 -0.203 0.000 1.450 262 F CB 0.112 38.882 39.000 -0.384 0.000 1.107 262 F HN 0.042 nan 8.300 nan 0.000 0.563 263 Q N 0.515 120.106 119.800 -0.348 0.000 2.932 263 Q HA 0.203 4.540 4.340 -0.005 0.000 0.248 263 Q C -2.200 173.507 176.000 -0.487 0.000 0.982 263 Q CA -1.592 53.903 55.803 -0.513 0.000 0.730 263 Q CB 1.199 29.318 28.738 -1.032 0.000 1.249 263 Q HN 0.034 nan 8.270 nan 0.000 0.476 264 P HA -0.188 nan 4.420 nan 0.000 0.228 264 P C 1.280 178.493 177.300 -0.144 0.000 1.151 264 P CA 1.179 64.151 63.100 -0.213 0.000 0.770 264 P CB 0.251 31.857 31.700 -0.156 0.000 0.786 265 S N -1.452 114.187 115.700 -0.102 0.000 2.419 265 S HA -0.168 4.299 4.470 -0.005 0.000 0.233 265 S C 1.853 176.531 174.600 0.130 0.000 1.016 265 S CA 0.811 59.020 58.200 0.015 0.000 0.974 265 S CB -1.908 61.324 63.200 0.053 0.000 0.786 265 S HN 0.183 nan 8.310 nan 0.000 0.492 266 F N 1.363 121.202 119.950 -0.185 0.000 2.225 266 F HA -0.050 4.471 4.527 -0.011 0.000 0.302 266 F C 1.747 177.321 175.800 -0.376 0.000 1.068 266 F CA 0.655 58.491 58.000 -0.273 0.000 1.327 266 F CB -0.214 38.529 39.000 -0.429 0.000 1.043 266 F HN 0.242 nan 8.300 nan 0.000 0.506 267 L N -0.720 120.417 121.223 -0.144 0.000 2.728 267 L HA 0.305 4.643 4.340 -0.005 0.000 0.238 267 L C 1.392 178.219 176.870 -0.073 0.000 1.143 267 L CA 0.384 55.118 54.840 -0.178 0.000 0.937 267 L CB 0.029 41.961 42.059 -0.211 0.000 1.225 267 L HN 0.257 nan 8.230 nan 0.000 0.507 268 G N 0.955 109.733 108.800 -0.036 0.000 2.147 268 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.244 268 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.244 268 G C 0.048 174.930 174.900 -0.030 0.000 1.005 268 G CA 0.149 45.237 45.100 -0.019 0.000 0.713 268 G HN 0.289 nan 8.290 nan 0.000 0.515 269 M N -0.232 119.340 119.600 -0.047 0.000 2.404 269 M HA 0.401 4.879 4.480 -0.005 0.000 0.338 269 M C 1.190 177.461 176.300 -0.047 0.000 1.150 269 M CA -0.657 54.611 55.300 -0.053 0.000 1.016 269 M CB 1.324 33.878 32.600 -0.077 0.000 1.672 269 M HN 0.150 nan 8.290 nan 0.000 0.448 270 E N 0.353 120.528 120.200 -0.041 0.000 2.385 270 E HA 0.017 4.364 4.350 -0.005 0.000 0.194 270 E C 0.379 176.952 176.600 -0.046 0.000 1.013 270 E CA 0.103 56.482 56.400 -0.034 0.000 0.866 270 E CB 0.115 29.800 29.700 -0.025 0.000 0.832 270 E HN 0.762 nan 8.360 nan 0.000 0.500 271 S N 1.299 116.964 115.700 -0.059 0.000 2.580 271 S HA 0.298 4.765 4.470 -0.005 0.000 0.266 271 S C 0.472 175.024 174.600 -0.080 0.000 1.354 271 S CA -0.489 57.670 58.200 -0.069 0.000 1.008 271 S CB 1.045 64.197 63.200 -0.080 0.000 0.898 271 S HN 0.208 nan 8.310 nan 0.000 0.555 272 A N 1.424 124.193 122.820 -0.086 0.000 2.445 272 A HA 0.567 4.884 4.320 -0.005 0.000 0.242 272 A C 1.003 178.505 177.584 -0.136 0.000 1.075 272 A CA -0.102 51.869 52.037 -0.110 0.000 0.777 272 A CB -0.757 18.176 19.000 -0.113 0.000 1.013 272 A HN 1.255 nan 8.150 nan 0.000 0.493 273 G N -0.156 108.557 108.800 -0.145 0.000 2.653 273 G HA2 0.366 4.323 3.960 -0.005 0.000 0.265 273 G HA3 0.366 4.323 3.960 -0.005 0.000 0.265 273 G C 1.017 175.816 174.900 -0.168 0.000 1.237 273 G CA 0.021 45.055 45.100 -0.109 0.000 0.946 273 G HN 1.180 nan 8.290 nan 0.000 0.522 274 I N -1.876 118.589 120.570 -0.175 0.000 2.361 274 I HA -0.153 4.014 4.170 -0.005 0.000 0.251 274 I C 2.332 178.429 176.117 -0.034 0.000 1.133 274 I CA 1.759 62.953 61.300 -0.177 0.000 1.413 274 I CB -0.586 37.227 38.000 -0.311 0.000 1.073 274 I HN 0.607 nan 8.210 nan 0.000 0.424 275 H N 1.254 120.294 119.070 -0.050 0.000 2.357 275 H HA -0.020 4.532 4.556 -0.006 0.000 0.301 275 H C 1.674 177.060 175.328 0.097 0.000 1.082 275 H CA 1.678 57.786 56.048 0.100 0.000 1.342 275 H CB -0.994 28.903 29.762 0.225 0.000 1.389 275 H HN 0.507 nan 8.280 nan 0.000 0.511 276 E N 0.424 120.242 120.200 -0.637 0.000 2.072 276 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 276 E C 2.094 178.645 176.600 -0.081 0.000 0.985 276 E CA 1.597 57.810 56.400 -0.310 0.000 0.801 276 E CB 0.130 29.584 29.700 -0.410 0.000 0.750 276 E HN 0.538 nan 8.360 nan 0.000 0.452 277 T N 0.380 114.862 114.554 -0.121 0.000 2.684 277 T HA -0.150 4.197 4.350 -0.005 0.000 0.267 277 T C 1.985 176.659 174.700 -0.043 0.000 1.036 277 T CA 1.720 63.775 62.100 -0.075 0.000 1.148 277 T CB -0.486 68.324 68.868 -0.096 0.000 0.863 277 T HN 0.174 nan 8.240 nan 0.000 0.436 278 T N 1.078 115.621 114.554 -0.019 0.000 2.684 278 T HA -0.140 4.207 4.350 -0.005 0.000 0.267 278 T C 1.635 176.329 174.700 -0.010 0.000 1.036 278 T CA 1.494 63.590 62.100 -0.005 0.000 1.148 278 T CB -0.568 68.324 68.868 0.041 0.000 0.863 278 T HN 0.490 nan 8.240 nan 0.000 0.436 279 Y N 2.368 122.629 120.300 -0.066 0.000 2.145 279 Y HA -0.177 4.369 4.550 -0.006 0.000 0.286 279 Y C 2.078 177.934 175.900 -0.072 0.000 1.145 279 Y CA 1.421 59.489 58.100 -0.055 0.000 1.148 279 Y CB -0.832 37.636 38.460 0.012 0.000 0.981 279 Y HN 0.285 nan 8.280 nan 0.000 0.507 280 N N -0.704 117.927 118.700 -0.115 0.000 2.069 280 N HA -0.224 4.513 4.740 -0.005 0.000 0.191 280 N C 1.982 177.371 175.510 -0.201 0.000 1.031 280 N CA 1.457 54.400 53.050 -0.179 0.000 0.852 280 N CB -0.315 38.141 38.487 -0.051 0.000 1.018 280 N HN 0.238 nan 8.380 nan 0.000 0.423 281 S N 0.888 116.494 115.700 -0.157 0.000 2.359 281 S HA -0.084 4.383 4.470 -0.005 0.000 0.224 281 S C 1.984 176.462 174.600 -0.204 0.000 1.035 281 S CA 0.844 58.950 58.200 -0.157 0.000 1.018 281 S CB -0.246 62.881 63.200 -0.122 0.000 0.876 281 S HN 0.246 nan 8.310 nan 0.000 0.448 282 I N 1.329 121.739 120.570 -0.267 0.000 2.163 282 I HA -0.222 3.945 4.170 -0.005 0.000 0.243 282 I C 2.111 178.050 176.117 -0.297 0.000 1.085 282 I CA 1.074 62.176 61.300 -0.330 0.000 1.347 282 I CB -0.370 37.302 38.000 -0.546 0.000 1.044 282 I HN 0.313 nan 8.210 nan 0.000 0.408 283 M N 0.305 119.677 119.600 -0.380 0.000 2.460 283 M HA -0.118 4.359 4.480 -0.005 0.000 0.263 283 M C 1.836 178.039 176.300 -0.162 0.000 1.071 283 M CA 1.404 56.522 55.300 -0.303 0.000 1.096 283 M CB -1.034 31.295 32.600 -0.452 0.000 1.408 283 M HN 0.191 nan 8.290 nan 0.000 0.463 284 K N -0.773 119.547 120.400 -0.134 0.000 2.459 284 K HA 0.057 4.374 4.320 -0.005 0.000 0.193 284 K C 0.360 176.990 176.600 0.051 0.000 1.030 284 K CA -0.031 56.236 56.287 -0.033 0.000 1.026 284 K CB 0.105 32.587 32.500 -0.031 0.000 0.809 284 K HN 0.259 nan 8.250 nan 0.000 0.504 285 C N 1.669 120.959 119.300 -0.017 0.000 2.364 285 C HA 0.146 4.603 4.460 -0.005 0.000 0.356 285 C C 0.366 175.351 174.990 -0.008 0.000 1.201 285 C CA -1.487 57.544 59.018 0.022 0.000 2.227 285 C CB 0.778 28.483 27.740 -0.060 0.000 2.387 285 C HN 0.438 nan 8.230 nan 0.000 0.546 286 D N 1.141 121.532 120.400 -0.015 0.000 2.586 286 D HA -0.081 4.556 4.640 -0.005 0.000 0.234 286 D C 1.041 177.313 176.300 -0.048 0.000 1.132 286 D CA 0.395 54.365 54.000 -0.051 0.000 0.860 286 D CB 0.790 41.533 40.800 -0.095 0.000 1.159 286 D HN 0.376 nan 8.370 nan 0.000 0.490 287 V N 3.735 123.633 119.914 -0.028 0.000 2.453 287 V HA -0.262 3.855 4.120 -0.005 0.000 0.252 287 V C 1.285 177.381 176.094 0.002 0.000 1.068 287 V CA 2.327 64.624 62.300 -0.005 0.000 1.070 287 V CB -0.339 31.487 31.823 0.005 0.000 0.664 287 V HN 0.604 nan 8.190 nan 0.000 0.461 288 D N -0.043 120.346 120.400 -0.018 0.000 2.310 288 D HA -0.057 4.580 4.640 -0.005 0.000 0.212 288 D C 1.754 178.054 176.300 -0.001 0.000 0.965 288 D CA 1.738 55.734 54.000 -0.007 0.000 0.879 288 D CB -0.056 40.733 40.800 -0.018 0.000 0.921 288 D HN 0.783 nan 8.370 nan 0.000 0.510 289 I N -2.793 117.756 120.570 -0.036 0.000 3.941 289 I HA 0.175 4.342 4.170 -0.005 0.000 0.321 289 I C 1.861 178.002 176.117 0.040 0.000 1.284 289 I CA -0.194 61.103 61.300 -0.006 0.000 1.226 289 I CB 0.220 38.144 38.000 -0.126 0.000 1.045 289 I HN -0.294 nan 8.210 nan 0.000 0.420 290 R N 1.931 122.451 120.500 0.033 0.000 2.103 290 R HA -0.162 4.175 4.340 -0.005 0.000 0.242 290 R C 2.276 178.683 176.300 0.178 0.000 1.142 290 R CA 1.684 57.813 56.100 0.047 0.000 0.960 290 R CB -0.476 29.872 30.300 0.080 0.000 0.858 290 R HN 0.379 nan 8.270 nan 0.000 0.439 291 K N 1.003 121.523 120.400 0.201 0.000 2.103 291 K HA -0.182 4.135 4.320 -0.005 0.000 0.207 291 K C 0.911 177.621 176.600 0.183 0.000 1.048 291 K CA 1.702 58.121 56.287 0.219 0.000 0.930 291 K CB -0.002 32.579 32.500 0.135 0.000 0.716 291 K HN 0.108 nan 8.250 nan 0.000 0.444 292 D N 0.564 121.049 120.400 0.142 0.000 2.277 292 D HA -0.087 4.550 4.640 -0.005 0.000 0.208 292 D C 1.830 178.196 176.300 0.111 0.000 0.962 292 D CA 0.383 54.460 54.000 0.128 0.000 0.865 292 D CB 0.188 41.074 40.800 0.142 0.000 0.939 292 D HN 0.117 nan 8.370 nan 0.000 0.510 293 L N -0.153 121.117 121.223 0.078 0.000 2.068 293 L HA -0.097 4.240 4.340 -0.005 0.000 0.204 293 L C 2.072 178.960 176.870 0.030 0.000 1.076 293 L CA 1.278 56.123 54.840 0.007 0.000 0.753 293 L CB -1.330 40.666 42.059 -0.105 0.000 0.910 293 L HN 0.055 nan 8.230 nan 0.000 0.439 294 Y N 0.135 120.469 120.300 0.056 0.000 2.256 294 Y HA -0.142 4.405 4.550 -0.005 0.000 0.288 294 Y C 2.384 178.319 175.900 0.059 0.000 1.155 294 Y CA 1.442 59.580 58.100 0.064 0.000 1.203 294 Y CB -0.847 37.654 38.460 0.068 0.000 0.980 294 Y HN 0.206 nan 8.280 nan 0.000 0.530 295 G N -1.157 107.771 108.800 0.214 0.000 2.920 295 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.208 295 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.208 295 G C 0.453 175.415 174.900 0.103 0.000 1.159 295 G CA 0.112 45.295 45.100 0.138 0.000 0.784 295 G HN 0.268 nan 8.290 nan 0.000 0.535 296 N N 0.459 119.217 118.700 0.098 0.000 2.639 296 N HA 0.098 4.835 4.740 -0.005 0.000 0.265 296 N C -1.035 174.510 175.510 0.058 0.000 1.689 296 N CA -0.139 52.953 53.050 0.071 0.000 0.813 296 N CB 1.843 40.368 38.487 0.063 0.000 1.353 296 N HN -0.108 nan 8.380 nan 0.000 0.510 297 V N 1.569 121.525 119.914 0.069 0.000 2.353 297 V HA 0.261 4.378 4.120 -0.005 0.000 0.264 297 V C 0.535 176.661 176.094 0.053 0.000 1.049 297 V CA -0.445 61.890 62.300 0.058 0.000 0.896 297 V CB 1.211 33.084 31.823 0.083 0.000 1.025 297 V HN -0.000 nan 8.190 nan 0.000 0.475 298 V N 7.189 127.125 119.914 0.036 0.000 2.383 298 V HA 0.403 4.520 4.120 -0.005 0.000 0.275 298 V C 0.126 176.238 176.094 0.030 0.000 1.036 298 V CA -0.443 61.877 62.300 0.032 0.000 0.889 298 V CB 1.421 33.256 31.823 0.020 0.000 0.985 298 V HN 0.619 nan 8.190 nan 0.000 0.459 299 L N 4.314 125.560 121.223 0.037 0.000 2.334 299 L HA 0.743 5.080 4.340 -0.005 0.000 0.277 299 L C 0.224 177.107 176.870 0.022 0.000 1.075 299 L CA 0.052 54.913 54.840 0.035 0.000 0.804 299 L CB 1.633 43.722 42.059 0.050 0.000 1.174 299 L HN 0.720 nan 8.230 nan 0.000 0.438 300 S N 1.676 117.385 115.700 0.015 0.000 2.546 300 S HA 0.873 5.340 4.470 -0.005 0.000 0.272 300 S C -0.571 174.028 174.600 -0.001 0.000 1.140 300 S CA 0.197 58.402 58.200 0.008 0.000 0.920 300 S CB 1.861 65.069 63.200 0.013 0.000 1.083 300 S HN 1.239 nan 8.310 nan 0.000 0.476 301 G N 1.900 110.688 108.800 -0.021 0.000 2.539 301 G HA2 0.283 4.240 3.960 -0.005 0.000 0.686 301 G HA3 0.283 4.240 3.960 -0.005 0.000 0.686 301 G C 0.666 175.518 174.900 -0.081 0.000 1.258 301 G CA -0.074 45.005 45.100 -0.034 0.000 0.846 301 G HN 1.616 nan 8.290 nan 0.000 0.647 302 G N -0.878 107.861 108.800 -0.102 0.000 2.442 302 G HA2 0.022 3.979 3.960 -0.005 0.000 0.219 302 G HA3 0.022 3.979 3.960 -0.005 0.000 0.219 302 G C 1.678 176.475 174.900 -0.171 0.000 1.141 302 G CA 2.340 47.348 45.100 -0.154 0.000 0.763 302 G HN 1.325 nan 8.290 nan 0.000 0.554 303 T N 0.705 115.204 114.554 -0.093 0.000 3.118 303 T HA 0.009 4.356 4.350 -0.005 0.000 0.260 303 T C 2.365 177.099 174.700 0.056 0.000 1.139 303 T CA 1.413 63.494 62.100 -0.033 0.000 1.085 303 T CB -0.163 68.734 68.868 0.048 0.000 0.934 303 T HN 0.537 nan 8.240 nan 0.000 0.518 304 T N -0.720 113.836 114.554 0.004 0.000 3.169 304 T HA 0.197 4.545 4.350 -0.005 0.000 0.250 304 T C 1.553 176.266 174.700 0.022 0.000 1.111 304 T CA -0.089 62.049 62.100 0.062 0.000 1.010 304 T CB -0.267 68.623 68.868 0.037 0.000 0.984 304 T HN 0.064 nan 8.240 nan 0.000 0.537 305 M N 0.726 120.239 119.600 -0.145 0.000 2.556 305 M HA 0.359 4.836 4.480 -0.005 0.000 0.245 305 M C -0.236 175.977 176.300 -0.145 0.000 1.128 305 M CA -0.579 54.613 55.300 -0.180 0.000 1.069 305 M CB -1.025 31.421 32.600 -0.256 0.000 1.469 305 M HN 0.298 nan 8.290 nan 0.000 0.494 306 F N 2.110 122.094 119.950 0.057 0.000 2.578 306 F HA 0.087 4.610 4.527 -0.007 0.000 0.376 306 F C -1.565 174.303 175.800 0.115 0.000 1.085 306 F CA -1.536 56.523 58.000 0.098 0.000 1.260 306 F CB -0.473 38.600 39.000 0.122 0.000 1.095 306 F HN 0.005 nan 8.300 nan 0.000 0.573 307 P HA 0.123 nan 4.420 nan 0.000 0.267 307 P C 0.732 178.191 177.300 0.266 0.000 1.200 307 P CA 0.775 64.010 63.100 0.225 0.000 0.772 307 P CB 0.720 32.525 31.700 0.174 0.000 0.855 308 G N 1.974 110.882 108.800 0.180 0.000 2.205 308 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.261 308 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.261 308 G C 0.931 175.918 174.900 0.145 0.000 0.980 308 G CA 0.297 45.489 45.100 0.154 0.000 0.632 308 G HN 0.563 nan 8.290 nan 0.000 0.533 309 I N 0.890 121.581 120.570 0.202 0.000 2.226 309 I HA 0.071 4.238 4.170 -0.005 0.000 0.245 309 I C 2.931 179.165 176.117 0.196 0.000 1.100 309 I CA 2.195 63.640 61.300 0.242 0.000 1.374 309 I CB -0.230 37.956 38.000 0.309 0.000 1.057 309 I HN 0.363 nan 8.210 nan 0.000 0.413 310 A N 0.120 123.026 122.820 0.143 0.000 1.902 310 A HA -0.249 4.069 4.320 -0.005 0.000 0.217 310 A C 1.957 179.594 177.584 0.087 0.000 1.181 310 A CA 2.113 54.218 52.037 0.113 0.000 0.623 310 A CB -0.700 18.352 19.000 0.087 0.000 0.818 310 A HN 0.442 nan 8.150 nan 0.000 0.443 311 D N -1.010 119.428 120.400 0.063 0.000 2.144 311 D HA -0.106 4.531 4.640 -0.005 0.000 0.200 311 D C 2.126 178.425 176.300 -0.002 0.000 0.978 311 D CA 1.238 55.256 54.000 0.029 0.000 0.833 311 D CB -0.188 40.623 40.800 0.018 0.000 0.961 311 D HN 0.345 nan 8.370 nan 0.000 0.470 312 R N 0.141 120.625 120.500 -0.027 0.000 2.090 312 R HA 0.017 4.355 4.340 -0.005 0.000 0.228 312 R C 2.049 178.309 176.300 -0.067 0.000 1.110 312 R CA 0.870 56.875 56.100 -0.158 0.000 0.973 312 R CB -0.343 29.730 30.300 -0.379 0.000 0.869 312 R HN 0.024 nan 8.270 nan 0.000 0.440 313 M N 0.906 120.577 119.600 0.119 0.000 2.086 313 M HA -0.144 4.333 4.480 -0.005 0.000 0.261 313 M C 1.955 178.340 176.300 0.141 0.000 1.067 313 M CA 1.467 56.895 55.300 0.215 0.000 1.116 313 M CB -1.358 31.378 32.600 0.226 0.000 1.348 313 M HN 0.293 nan 8.290 nan 0.000 0.407 314 N N 1.021 119.779 118.700 0.096 0.000 2.036 314 N HA -0.224 4.513 4.740 -0.005 0.000 0.195 314 N C 1.715 177.254 175.510 0.049 0.000 1.037 314 N CA 1.748 54.843 53.050 0.076 0.000 0.855 314 N CB -0.202 38.318 38.487 0.054 0.000 1.033 314 N HN 0.380 nan 8.380 nan 0.000 0.423 315 K N 0.563 120.969 120.400 0.011 0.000 2.032 315 K HA -0.147 4.170 4.320 -0.005 0.000 0.209 315 K C 1.652 178.247 176.600 -0.009 0.000 1.048 315 K CA 1.323 57.598 56.287 -0.019 0.000 0.927 315 K CB 0.011 32.473 32.500 -0.064 0.000 0.712 315 K HN 0.168 nan 8.250 nan 0.000 0.441 316 E N 0.744 120.944 120.200 0.000 0.000 2.106 316 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 316 E C 2.139 178.813 176.600 0.123 0.000 0.984 316 E CA 0.808 57.237 56.400 0.048 0.000 0.806 316 E CB -0.097 29.632 29.700 0.049 0.000 0.750 316 E HN 0.397 nan 8.360 nan 0.000 0.458 317 L N 0.712 122.027 121.223 0.152 0.000 2.156 317 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 317 L C 2.382 179.316 176.870 0.107 0.000 1.095 317 L CA 0.987 55.944 54.840 0.194 0.000 0.770 317 L CB -0.399 41.825 42.059 0.274 0.000 0.914 317 L HN 0.117 nan 8.230 nan 0.000 0.439 318 T N 0.079 114.664 114.554 0.052 0.000 2.720 318 T HA -0.204 4.143 4.350 -0.005 0.000 0.268 318 T C 1.893 176.577 174.700 -0.026 0.000 1.037 318 T CA 1.458 63.555 62.100 -0.006 0.000 1.144 318 T CB -0.178 68.687 68.868 -0.004 0.000 0.864 318 T HN 0.452 nan 8.240 nan 0.000 0.444 319 A N 0.368 123.178 122.820 -0.017 0.000 2.067 319 A HA 0.159 4.476 4.320 -0.005 0.000 0.219 319 A C 2.170 179.713 177.584 -0.068 0.000 1.158 319 A CA 0.906 52.923 52.037 -0.033 0.000 0.661 319 A CB -0.510 18.476 19.000 -0.023 0.000 0.801 319 A HN 0.485 nan 8.150 nan 0.000 0.452 320 L N -1.383 119.787 121.223 -0.088 0.000 2.298 320 L HA 0.221 4.558 4.340 -0.005 0.000 0.209 320 L C 1.506 178.276 176.870 -0.167 0.000 1.084 320 L CA 0.295 54.982 54.840 -0.256 0.000 0.816 320 L CB -0.193 41.591 42.059 -0.458 0.000 0.967 320 L HN 0.366 nan 8.230 nan 0.000 0.460 321 A N -0.026 122.772 122.820 -0.037 0.000 2.286 321 A HA 0.529 4.846 4.320 -0.005 0.000 0.286 321 A C -2.237 175.297 177.584 -0.082 0.000 1.097 321 A CA -1.275 50.733 52.037 -0.049 0.000 0.821 321 A CB -0.321 18.416 19.000 -0.438 0.000 1.076 321 A HN -0.074 nan 8.150 nan 0.000 0.490 322 P HA 0.005 nan 4.420 nan 0.000 0.266 322 P C 0.975 178.227 177.300 -0.079 0.000 1.193 322 P CA 0.652 63.721 63.100 -0.052 0.000 0.770 322 P CB 0.575 32.254 31.700 -0.035 0.000 0.836 323 S N 0.305 115.975 115.700 -0.051 0.000 2.500 323 S HA -0.137 4.330 4.470 -0.005 0.000 0.239 323 S C 1.289 175.860 174.600 -0.049 0.000 0.989 323 S CA 1.587 59.758 58.200 -0.048 0.000 0.951 323 S CB -1.291 61.891 63.200 -0.030 0.000 0.759 323 S HN 0.604 nan 8.310 nan 0.000 0.523 324 T N -1.945 112.579 114.554 -0.050 0.000 3.086 324 T HA 0.374 4.721 4.350 -0.005 0.000 0.250 324 T C 0.407 175.073 174.700 -0.057 0.000 1.074 324 T CA -0.425 61.651 62.100 -0.040 0.000 0.988 324 T CB -0.395 68.459 68.868 -0.024 0.000 0.988 324 T HN 0.286 nan 8.240 nan 0.000 0.530 325 M N 3.145 122.681 119.600 -0.108 0.000 2.269 325 M HA 0.224 4.701 4.480 -0.005 0.000 0.350 325 M C 0.158 176.393 176.300 -0.108 0.000 1.429 325 M CA -0.673 54.530 55.300 -0.161 0.000 1.063 325 M CB 0.198 32.563 32.600 -0.392 0.000 1.841 325 M HN 0.048 nan 8.290 nan 0.000 0.455 326 K N 6.237 126.609 120.400 -0.047 0.000 2.316 326 K HA 0.253 4.570 4.320 -0.005 0.000 0.289 326 K C -1.230 175.386 176.600 0.028 0.000 1.070 326 K CA -0.266 56.019 56.287 -0.004 0.000 0.928 326 K CB 0.267 32.780 32.500 0.022 0.000 1.039 326 K HN 0.643 nan 8.250 nan 0.000 0.480 327 I N 4.643 125.231 120.570 0.031 0.000 2.339 327 I HA 0.264 4.431 4.170 -0.005 0.000 0.290 327 I C -0.155 176.013 176.117 0.086 0.000 0.994 327 I CA -0.543 60.810 61.300 0.089 0.000 1.191 327 I CB 1.290 39.336 38.000 0.076 0.000 1.343 327 I HN 0.562 nan 8.210 nan 0.000 0.458 328 K N 6.835 127.298 120.400 0.106 0.000 2.463 328 K HA 0.527 4.844 4.320 -0.005 0.000 0.255 328 K C -1.113 175.542 176.600 0.090 0.000 0.942 328 K CA -0.637 55.701 56.287 0.084 0.000 0.814 328 K CB 1.654 34.197 32.500 0.071 0.000 1.122 328 K HN 0.385 nan 8.250 nan 0.000 0.425 329 I N 5.884 126.503 120.570 0.082 0.000 2.315 329 I HA 0.280 4.447 4.170 -0.005 0.000 0.291 329 I C -0.059 176.098 176.117 0.066 0.000 1.006 329 I CA -0.765 60.584 61.300 0.082 0.000 1.265 329 I CB 0.894 38.948 38.000 0.090 0.000 1.387 329 I HN 0.531 nan 8.210 nan 0.000 0.475 330 I N 5.784 126.390 120.570 0.061 0.000 2.328 330 I HA 0.492 4.659 4.170 -0.005 0.000 0.287 330 I C 0.310 176.456 176.117 0.048 0.000 1.012 330 I CA 0.016 61.346 61.300 0.051 0.000 1.195 330 I CB 1.550 39.578 38.000 0.047 0.000 1.350 330 I HN 0.692 nan 8.210 nan 0.000 0.464 331 A N 8.225 131.072 122.820 0.046 0.000 2.943 331 A HA 0.642 4.959 4.320 -0.005 0.000 0.327 331 A C -2.623 174.981 177.584 0.034 0.000 1.141 331 A CA -1.117 50.946 52.037 0.043 0.000 0.773 331 A CB -0.059 18.974 19.000 0.055 0.000 1.143 331 A HN 0.395 nan 8.150 nan 0.000 0.463 332 P HA 0.322 nan 4.420 nan 0.000 0.277 332 P C -2.306 175.002 177.300 0.014 0.000 1.240 332 P CA -1.315 61.800 63.100 0.025 0.000 0.798 332 P CB 0.919 32.638 31.700 0.031 0.000 0.979 333 P HA -0.158 nan 4.420 nan 0.000 0.219 333 P C 1.071 178.358 177.300 -0.021 0.000 1.146 333 P CA 1.425 64.523 63.100 -0.003 0.000 0.808 333 P CB -0.049 31.655 31.700 0.006 0.000 0.779 334 E N 1.008 121.208 120.200 -0.000 0.000 2.403 334 E HA -0.083 4.264 4.350 -0.005 0.000 0.187 334 E C 1.346 177.936 176.600 -0.018 0.000 1.073 334 E CA 0.002 56.404 56.400 0.003 0.000 0.888 334 E CB -0.544 29.192 29.700 0.061 0.000 1.035 334 E HN 0.351 nan 8.360 nan 0.000 0.471 335 R N 0.759 121.235 120.500 -0.041 0.000 2.235 335 R HA 0.010 4.347 4.340 -0.005 0.000 0.213 335 R C 1.952 178.198 176.300 -0.089 0.000 1.059 335 R CA 0.708 56.788 56.100 -0.033 0.000 0.997 335 R CB -0.364 29.926 30.300 -0.016 0.000 0.884 335 R HN -0.016 nan 8.270 nan 0.000 0.462 336 K N 0.398 120.663 120.400 -0.224 0.000 2.103 336 K HA -0.155 4.162 4.320 -0.005 0.000 0.207 336 K C 0.238 176.647 176.600 -0.317 0.000 1.048 336 K CA 1.450 57.504 56.287 -0.389 0.000 0.930 336 K CB 0.060 32.131 32.500 -0.714 0.000 0.716 336 K HN 0.299 nan 8.250 nan 0.000 0.444 337 Y N -0.635 119.687 120.300 0.037 0.000 2.660 337 Y HA 0.282 4.829 4.550 -0.005 0.000 0.254 337 Y C 1.561 177.547 175.900 0.143 0.000 1.176 337 Y CA -0.652 57.499 58.100 0.085 0.000 1.195 337 Y CB 0.191 38.684 38.460 0.056 0.000 1.190 337 Y HN -0.063 nan 8.280 nan 0.000 0.535 338 S N 0.106 115.922 115.700 0.193 0.000 2.381 338 S HA -0.221 4.246 4.470 -0.005 0.000 0.230 338 S C 2.198 176.880 174.600 0.137 0.000 1.052 338 S CA 2.069 60.354 58.200 0.141 0.000 1.068 338 S CB -0.462 62.782 63.200 0.073 0.000 0.918 338 S HN 0.325 nan 8.310 nan 0.000 0.448 339 V N -0.364 119.633 119.914 0.138 0.000 2.295 339 V HA -0.196 3.921 4.120 -0.005 0.000 0.246 339 V C 1.811 177.968 176.094 0.104 0.000 1.049 339 V CA 1.952 64.309 62.300 0.095 0.000 1.024 339 V CB -0.726 31.152 31.823 0.092 0.000 0.648 339 V HN 0.702 nan 8.190 nan 0.000 0.447 340 W N 0.519 121.847 121.300 0.047 0.000 2.335 340 W HA -0.195 4.461 4.660 -0.006 0.000 0.311 340 W C 2.255 178.780 176.519 0.009 0.000 1.213 340 W CA 1.953 59.305 57.345 0.012 0.000 1.274 340 W CB -0.202 29.247 29.460 -0.018 0.000 1.148 340 W HN 0.178 nan 8.180 nan 0.000 0.498 341 I N 0.464 121.231 120.570 0.328 0.000 2.286 341 I HA -0.226 3.941 4.170 -0.005 0.000 0.248 341 I C 2.649 178.737 176.117 -0.048 0.000 1.115 341 I CA 1.557 62.969 61.300 0.187 0.000 1.392 341 I CB -1.255 36.897 38.000 0.252 0.000 1.065 341 I HN 0.184 nan 8.210 nan 0.000 0.418 342 G N 0.445 109.232 108.800 -0.022 0.000 2.422 342 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.218 342 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.218 342 G C 1.717 176.537 174.900 -0.134 0.000 1.146 342 G CA 0.828 45.913 45.100 -0.027 0.000 0.769 342 G HN 0.498 nan 8.290 nan 0.000 0.547 343 G N 0.378 109.025 108.800 -0.255 0.000 2.421 343 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.216 343 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.216 343 G C 2.054 176.635 174.900 -0.532 0.000 1.171 343 G CA 1.504 46.375 45.100 -0.381 0.000 0.775 343 G HN 0.455 nan 8.290 nan 0.000 0.543 344 S N 0.271 115.520 115.700 -0.752 0.000 2.372 344 S HA -0.148 4.319 4.470 -0.005 0.000 0.227 344 S C 2.409 176.803 174.600 -0.344 0.000 1.044 344 S CA 1.492 59.309 58.200 -0.639 0.000 1.050 344 S CB -0.307 62.498 63.200 -0.658 0.000 0.901 344 S HN 0.383 nan 8.310 nan 0.000 0.447 345 I N 0.751 121.170 120.570 -0.252 0.000 2.163 345 I HA -0.145 4.022 4.170 -0.005 0.000 0.240 345 I C 2.350 178.327 176.117 -0.232 0.000 1.081 345 I CA 0.921 62.116 61.300 -0.176 0.000 1.353 345 I CB -0.461 37.474 38.000 -0.108 0.000 1.054 345 I HN 0.314 nan 8.210 nan 0.000 0.407 346 L N 1.555 122.614 121.223 -0.272 0.000 2.013 346 L HA -0.205 4.132 4.340 -0.005 0.000 0.212 346 L C 2.494 178.998 176.870 -0.611 0.000 1.073 346 L CA 2.306 56.939 54.840 -0.344 0.000 0.753 346 L CB -0.836 41.057 42.059 -0.277 0.000 0.890 346 L HN 0.218 nan 8.230 nan 0.000 0.432 347 A N -2.070 120.253 122.820 -0.828 0.000 2.121 347 A HA -0.098 4.219 4.320 -0.005 0.000 0.218 347 A C 2.275 179.571 177.584 -0.481 0.000 1.154 347 A CA 1.610 52.888 52.037 -1.265 0.000 0.679 347 A CB -0.598 17.893 19.000 -0.848 0.000 0.795 347 A HN 0.542 nan 8.150 nan 0.000 0.458 348 S N -0.531 115.007 115.700 -0.270 0.000 2.528 348 S HA 0.243 4.710 4.470 -0.005 0.000 0.219 348 S C 0.597 175.172 174.600 -0.042 0.000 0.985 348 S CA -0.317 57.830 58.200 -0.088 0.000 0.914 348 S CB -0.229 62.922 63.200 -0.081 0.000 0.776 348 S HN 0.485 nan 8.310 nan 0.000 0.526 349 L N 2.651 123.830 121.223 -0.072 0.000 2.490 349 L HA 0.051 4.388 4.340 -0.005 0.000 0.274 349 L C 1.816 178.684 176.870 -0.003 0.000 1.201 349 L CA -0.291 54.521 54.840 -0.047 0.000 0.869 349 L CB 0.480 42.492 42.059 -0.079 0.000 1.123 349 L HN 0.306 nan 8.230 nan 0.000 0.484 350 S N 0.073 115.757 115.700 -0.027 0.000 2.420 350 S HA -0.201 4.266 4.470 -0.005 0.000 0.237 350 S C 1.565 176.123 174.600 -0.069 0.000 1.023 350 S CA 1.542 59.721 58.200 -0.034 0.000 0.991 350 S CB -0.654 62.522 63.200 -0.039 0.000 0.792 350 S HN 0.879 nan 8.310 nan 0.000 0.488 351 T N -2.261 112.248 114.554 -0.075 0.000 3.113 351 T HA 0.174 4.521 4.350 -0.005 0.000 0.256 351 T C 1.195 175.805 174.700 -0.150 0.000 1.131 351 T CA 0.162 62.191 62.100 -0.118 0.000 1.074 351 T CB -0.633 68.172 68.868 -0.106 0.000 0.944 351 T HN 0.314 nan 8.240 nan 0.000 0.516 352 F N 3.302 123.091 119.950 -0.268 0.000 2.134 352 F HA -0.078 4.446 4.527 -0.005 0.000 0.299 352 F C 2.631 178.070 175.800 -0.601 0.000 1.097 352 F CA 1.455 59.266 58.000 -0.315 0.000 1.264 352 F CB -0.537 38.367 39.000 -0.160 0.000 1.001 352 F HN 0.331 nan 8.300 nan 0.000 0.479 353 Q N 0.275 119.485 119.800 -0.983 0.000 2.308 353 Q HA -0.276 4.061 4.340 -0.005 0.000 0.209 353 Q C 1.482 176.599 176.000 -1.473 0.000 0.985 353 Q CA 1.878 56.509 55.803 -1.953 0.000 0.881 353 Q CB -0.937 27.177 28.738 -1.039 0.000 0.917 353 Q HN 0.690 nan 8.270 nan 0.000 0.443 354 Q N -0.409 118.908 119.800 -0.805 0.000 2.425 354 Q HA 0.116 4.453 4.340 -0.005 0.000 0.204 354 Q C 1.711 177.443 176.000 -0.447 0.000 0.933 354 Q CA 0.416 55.900 55.803 -0.532 0.000 0.939 354 Q CB -0.020 28.537 28.738 -0.301 0.000 1.044 354 Q HN 0.446 nan 8.270 nan 0.000 0.513 355 M N 0.369 119.634 119.600 -0.559 0.000 2.357 355 M HA 0.079 4.556 4.480 -0.005 0.000 0.266 355 M C 0.370 176.564 176.300 -0.176 0.000 1.095 355 M CA 0.455 55.539 55.300 -0.360 0.000 1.156 355 M CB -0.059 32.254 32.600 -0.478 0.000 1.365 355 M HN 0.278 nan 8.290 nan 0.000 0.447 356 W N 1.617 122.690 121.300 -0.379 0.000 2.150 356 W HA 0.461 5.118 4.660 -0.005 0.000 0.341 356 W C -0.758 175.778 176.519 0.028 0.000 1.276 356 W CA -1.560 55.685 57.345 -0.167 0.000 1.238 356 W CB -0.422 28.808 29.460 -0.385 0.000 1.128 356 W HN -0.058 nan 8.180 nan 0.000 0.581 357 I N 4.247 125.108 120.570 0.485 0.000 2.436 357 I HA 0.046 4.213 4.170 -0.005 0.000 0.289 357 I C 1.002 177.379 176.117 0.433 0.000 1.083 357 I CA -0.288 61.246 61.300 0.391 0.000 1.372 357 I CB -0.149 38.081 38.000 0.384 0.000 1.408 357 I HN 0.560 nan 8.210 nan 0.000 0.516 358 S N 5.734 121.631 115.700 0.329 0.000 2.603 358 S HA 0.172 4.639 4.470 -0.005 0.000 0.268 358 S C 1.109 175.720 174.600 0.018 0.000 1.317 358 S CA -0.730 57.599 58.200 0.215 0.000 1.012 358 S CB 1.680 65.016 63.200 0.226 0.000 0.926 358 S HN 0.749 nan 8.310 nan 0.000 0.539 359 K N 0.898 121.350 120.400 0.087 0.000 2.074 359 K HA -0.249 4.068 4.320 -0.005 0.000 0.209 359 K C 2.029 178.573 176.600 -0.093 0.000 1.048 359 K CA 1.990 58.241 56.287 -0.059 0.000 0.926 359 K CB -0.378 32.189 32.500 0.111 0.000 0.713 359 K HN 0.891 nan 8.250 nan 0.000 0.444 360 E N 0.688 120.876 120.200 -0.020 0.000 2.038 360 E HA -0.235 4.112 4.350 -0.005 0.000 0.195 360 E C 1.684 178.252 176.600 -0.053 0.000 1.000 360 E CA 1.678 58.066 56.400 -0.019 0.000 0.803 360 E CB -0.000 29.707 29.700 0.012 0.000 0.750 360 E HN 0.421 nan 8.360 nan 0.000 0.448 361 E N -0.500 119.670 120.200 -0.049 0.000 2.118 361 E HA -0.231 4.116 4.350 -0.005 0.000 0.195 361 E C 1.964 178.472 176.600 -0.153 0.000 0.992 361 E CA 1.315 57.674 56.400 -0.069 0.000 0.804 361 E CB -0.344 29.349 29.700 -0.013 0.000 0.741 361 E HN 0.394 nan 8.360 nan 0.000 0.458 362 Y N 2.332 122.386 120.300 -0.409 0.000 2.145 362 Y HA -0.244 4.303 4.550 -0.005 0.000 0.286 362 Y C 1.766 177.490 175.900 -0.294 0.000 1.145 362 Y CA 1.859 59.645 58.100 -0.524 0.000 1.148 362 Y CB -0.071 37.651 38.460 -1.230 0.000 0.981 362 Y HN -0.059 nan 8.280 nan 0.000 0.507 363 D N 0.048 120.334 120.400 -0.190 0.000 2.182 363 D HA -0.212 4.425 4.640 -0.005 0.000 0.201 363 D C 1.999 178.184 176.300 -0.192 0.000 0.986 363 D CA 1.721 55.630 54.000 -0.152 0.000 0.847 363 D CB -0.265 40.510 40.800 -0.041 0.000 0.942 363 D HN 0.698 nan 8.370 nan 0.000 0.467 364 E N -0.149 119.948 120.200 -0.172 0.000 2.190 364 E HA -0.021 4.326 4.350 -0.005 0.000 0.191 364 E C 1.181 177.684 176.600 -0.161 0.000 0.978 364 E CA 0.653 56.973 56.400 -0.133 0.000 0.839 364 E CB 0.339 29.987 29.700 -0.086 0.000 0.787 364 E HN 0.013 nan 8.360 nan 0.000 0.473 365 S N -0.410 115.157 115.700 -0.222 0.000 2.520 365 S HA 0.335 4.802 4.470 -0.005 0.000 0.219 365 S C 0.649 175.078 174.600 -0.285 0.000 1.028 365 S CA 0.135 58.218 58.200 -0.195 0.000 0.921 365 S CB 1.114 64.238 63.200 -0.127 0.000 0.844 365 S HN 0.593 nan 8.310 nan 0.000 0.495 366 G N 2.426 110.894 108.800 -0.554 0.000 2.697 366 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.240 366 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.240 366 G C -2.418 172.214 174.900 -0.447 0.000 1.346 366 G CA -0.263 44.388 45.100 -0.749 0.000 0.887 366 G HN 0.192 nan 8.290 nan 0.000 0.569 367 P HA -0.034 nan 4.420 nan 0.000 0.221 367 P C 2.019 179.317 177.300 -0.004 0.000 1.145 367 P CA 2.290 65.456 63.100 0.110 0.000 0.795 367 P CB -0.160 31.617 31.700 0.128 0.000 0.775 368 S N -1.359 114.330 115.700 -0.018 0.000 2.522 368 S HA -0.066 4.401 4.470 -0.005 0.000 0.227 368 S C 1.794 176.401 174.600 0.011 0.000 0.986 368 S CA 0.114 58.338 58.200 0.039 0.000 0.929 368 S CB -1.384 61.901 63.200 0.143 0.000 0.769 368 S HN -0.047 nan 8.310 nan 0.000 0.529 369 I N 1.934 122.493 120.570 -0.018 0.000 2.381 369 I HA -0.131 4.036 4.170 -0.005 0.000 0.255 369 I C 2.249 178.380 176.117 0.024 0.000 1.140 369 I CA 0.668 61.976 61.300 0.013 0.000 1.404 369 I CB -0.505 37.496 38.000 0.003 0.000 1.075 369 I HN 0.298 nan 8.210 nan 0.000 0.433 370 V N 0.680 120.544 119.914 -0.083 0.000 2.427 370 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 370 V C 2.412 178.483 176.094 -0.038 0.000 1.051 370 V CA 2.056 64.301 62.300 -0.092 0.000 1.048 370 V CB -0.837 30.885 31.823 -0.169 0.000 0.666 370 V HN 0.535 nan 8.190 nan 0.000 0.456 371 H N 0.127 119.265 119.070 0.112 0.000 2.521 371 H HA 0.034 4.586 4.556 -0.005 0.000 0.286 371 H C 2.307 177.709 175.328 0.122 0.000 1.034 371 H CA 1.249 57.357 56.048 0.101 0.000 1.278 371 H CB 0.018 29.803 29.762 0.040 0.000 1.386 371 H HN 0.457 nan 8.280 nan 0.000 0.567 372 R N -0.058 120.589 120.500 0.245 0.000 2.282 372 R HA 0.089 4.426 4.340 -0.005 0.000 0.195 372 R C 1.674 178.216 176.300 0.402 0.000 0.909 372 R CA 0.131 56.374 56.100 0.238 0.000 1.039 372 R CB 0.638 31.024 30.300 0.143 0.000 1.015 372 R HN 0.033 nan 8.270 nan 0.000 0.513 373 K N -0.551 120.050 120.400 0.335 0.000 2.365 373 K HA 0.218 4.535 4.320 -0.005 0.000 0.195 373 K C 0.071 176.798 176.600 0.211 0.000 1.079 373 K CA 0.389 56.839 56.287 0.272 0.000 0.979 373 K CB 1.088 33.710 32.500 0.202 0.000 0.929 373 K HN 0.001 nan 8.250 nan 0.000 0.523 374 C N 2.566 121.990 119.300 0.206 0.000 2.335 374 C HA 0.608 5.065 4.460 -0.005 0.000 0.318 374 C C -0.495 174.633 174.990 0.231 0.000 1.150 374 C CA -0.966 58.033 59.018 -0.033 0.000 1.466 374 C CB -1.405 26.160 27.740 -0.292 0.000 2.024 374 C HN 0.406 nan 8.230 nan 0.000 0.429 375 F N 0.000 120.042 119.950 0.153 0.000 2.286 375 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 375 F CA 0.000 58.121 58.000 0.202 0.000 1.383 375 F CB 0.000 39.104 39.000 0.173 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574