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 1m6v_1_H DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPXXX XAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.124 176.117 0.011 0.000 1.063 2 I CA 0.000 61.305 61.300 0.009 0.000 1.566 2 I CB 0.000 38.005 38.000 0.008 0.000 1.214 3 K N 3.811 124.218 120.400 0.012 0.000 2.180 3 K HA 0.444 4.766 4.320 0.002 0.000 0.250 3 K C 0.101 176.711 176.600 0.017 0.000 1.135 3 K CA -0.183 56.111 56.287 0.013 0.000 1.037 3 K CB 0.727 33.234 32.500 0.011 0.000 1.624 3 K HN 0.474 nan 8.250 nan 0.000 0.382 4 S N 1.156 116.870 115.700 0.022 0.000 2.584 4 S HA 0.459 4.930 4.470 0.002 0.000 0.270 4 S C 0.048 174.664 174.600 0.026 0.000 1.346 4 S CA -0.651 57.568 58.200 0.032 0.000 1.018 4 S CB 1.277 64.504 63.200 0.046 0.000 0.899 4 S HN 0.642 nan 8.310 nan 0.000 0.542 5 A N 0.407 123.245 122.820 0.030 0.000 2.599 5 A HA 0.847 5.168 4.320 0.002 0.000 0.290 5 A C -1.564 176.022 177.584 0.004 0.000 1.101 5 A CA -0.804 51.241 52.037 0.013 0.000 0.674 5 A CB 1.220 20.223 19.000 0.004 0.000 1.277 5 A HN 1.149 nan 8.150 nan 0.000 0.419 6 L N -0.363 120.845 121.223 -0.025 0.000 2.672 6 L HA 0.841 5.183 4.340 0.002 0.000 0.256 6 L C -2.347 174.490 176.870 -0.054 0.000 0.946 6 L CA -0.505 54.286 54.840 -0.080 0.000 0.889 6 L CB 1.908 43.881 42.059 -0.143 0.000 1.441 6 L HN 1.210 nan 8.230 nan 0.000 0.418 7 L N 4.297 125.499 121.223 -0.035 0.000 2.385 7 L HA 0.925 5.266 4.340 0.002 0.000 0.273 7 L C -1.615 175.299 176.870 0.073 0.000 0.990 7 L CA -0.338 54.516 54.840 0.022 0.000 0.821 7 L CB 2.098 44.178 42.059 0.035 0.000 1.279 7 L HN 0.490 nan 8.230 nan 0.000 0.412 8 V N 5.476 125.416 119.914 0.044 0.000 2.656 8 V HA 0.505 4.626 4.120 0.002 0.000 0.307 8 V C -0.071 176.063 176.094 0.066 0.000 1.051 8 V CA -0.681 61.649 62.300 0.049 0.000 0.893 8 V CB 1.848 33.670 31.823 -0.003 0.000 0.999 8 V HN 0.687 nan 8.190 nan 0.000 0.426 9 L N 1.967 123.247 121.223 0.095 0.000 2.375 9 L HA 0.472 4.813 4.340 0.002 0.000 0.268 9 L C 1.610 178.511 176.870 0.052 0.000 1.058 9 L CA -0.416 54.473 54.840 0.082 0.000 0.803 9 L CB 1.275 43.414 42.059 0.133 0.000 1.212 9 L HN 0.740 nan 8.230 nan 0.000 0.451 10 E N 0.894 121.125 120.200 0.051 0.000 2.108 10 E HA -0.295 4.056 4.350 0.002 0.000 0.203 10 E C 1.178 177.804 176.600 0.042 0.000 1.022 10 E CA 2.098 58.529 56.400 0.052 0.000 0.823 10 E CB 0.039 29.776 29.700 0.062 0.000 0.744 10 E HN 0.796 nan 8.360 nan 0.000 0.456 11 D N -0.986 119.439 120.400 0.043 0.000 2.403 11 D HA -0.095 4.546 4.640 0.002 0.000 0.227 11 D C 1.258 177.568 176.300 0.017 0.000 0.995 11 D CA 1.201 55.220 54.000 0.032 0.000 0.928 11 D CB -0.002 40.819 40.800 0.035 0.000 0.887 11 D HN 0.349 nan 8.370 nan 0.000 0.529 12 G N -0.838 107.971 108.800 0.016 0.000 2.175 12 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 12 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 12 G C 0.396 175.277 174.900 -0.031 0.000 0.982 12 G CA 0.299 45.397 45.100 -0.003 0.000 0.641 12 G HN 0.497 nan 8.290 nan 0.000 0.527 13 T N 1.867 116.405 114.554 -0.027 0.000 2.888 13 T HA 0.471 4.822 4.350 0.002 0.000 0.301 13 T C 0.302 174.897 174.700 -0.176 0.000 1.001 13 T CA 0.429 62.457 62.100 -0.119 0.000 1.147 13 T CB 1.294 70.101 68.868 -0.101 0.000 0.931 13 T HN 0.463 nan 8.240 nan 0.000 0.541 14 Q N 1.417 120.998 119.800 -0.366 0.000 2.306 14 Q HA 0.558 4.899 4.340 0.002 0.000 0.265 14 Q C -1.275 174.320 176.000 -0.676 0.000 1.022 14 Q CA -0.612 54.980 55.803 -0.353 0.000 0.853 14 Q CB 1.755 30.381 28.738 -0.185 0.000 1.327 14 Q HN 0.594 nan 8.270 nan 0.000 0.449 15 F N 1.481 121.310 119.950 -0.201 0.000 2.716 15 F HA 0.274 4.802 4.527 0.002 0.000 0.354 15 F C -0.201 175.457 175.800 -0.236 0.000 1.168 15 F CA -0.728 57.192 58.000 -0.134 0.000 1.045 15 F CB 1.107 40.052 39.000 -0.091 0.000 1.311 15 F HN 0.414 nan 8.300 nan 0.000 0.477 16 H N 1.999 121.119 119.070 0.084 0.000 2.580 16 H HA 0.701 5.258 4.556 0.002 0.000 0.322 16 H C 0.333 175.691 175.328 0.049 0.000 1.082 16 H CA -0.095 55.982 56.048 0.049 0.000 1.383 16 H CB 1.753 31.520 29.762 0.008 0.000 1.450 16 H HN 0.862 nan 8.280 nan 0.000 0.505 17 G N 2.004 110.877 108.800 0.122 0.000 2.827 17 G HA2 0.334 4.295 3.960 0.002 0.000 0.202 17 G HA3 0.334 4.295 3.960 0.002 0.000 0.202 17 G C -1.054 173.875 174.900 0.048 0.000 1.185 17 G CA -0.841 44.303 45.100 0.073 0.000 0.920 17 G HN 0.584 nan 8.290 nan 0.000 0.550 18 R N -0.557 119.957 120.500 0.024 0.000 2.686 18 R HA 0.737 5.078 4.340 0.002 0.000 0.283 18 R C -0.554 175.750 176.300 0.006 0.000 0.978 18 R CA -0.300 55.810 56.100 0.016 0.000 0.897 18 R CB 1.912 32.219 30.300 0.012 0.000 1.192 18 R HN 0.852 nan 8.270 nan 0.000 0.457 19 A N 4.209 127.034 122.820 0.008 0.000 2.409 19 A HA 0.342 4.663 4.320 0.002 0.000 0.267 19 A C 0.748 178.335 177.584 0.004 0.000 1.127 19 A CA -0.549 51.490 52.037 0.005 0.000 0.795 19 A CB -0.345 18.660 19.000 0.008 0.000 1.061 19 A HN 0.871 nan 8.150 nan 0.000 0.502 20 I N 0.016 120.587 120.570 0.002 0.000 4.338 20 I HA 0.468 4.639 4.170 0.002 0.000 0.329 20 I C 0.703 176.829 176.117 0.015 0.000 1.378 20 I CA 0.179 61.482 61.300 0.005 0.000 1.170 20 I CB 0.305 38.303 38.000 -0.004 0.000 1.206 20 I HN 0.541 nan 8.210 nan 0.000 0.432 21 G N 1.079 109.888 108.800 0.014 0.000 3.234 21 G HA2 0.777 4.738 3.960 0.002 0.000 0.159 21 G HA3 0.777 4.738 3.960 0.002 0.000 0.159 21 G C -0.420 174.489 174.900 0.016 0.000 1.175 21 G CA -0.212 44.901 45.100 0.022 0.000 0.900 21 G HN 0.308 nan 8.290 nan 0.000 0.621 22 A N -0.939 121.889 122.820 0.014 0.000 2.327 22 A HA 0.596 4.917 4.320 0.002 0.000 0.255 22 A C 0.422 178.009 177.584 0.006 0.000 1.099 22 A CA 0.224 52.265 52.037 0.007 0.000 0.801 22 A CB -0.119 18.884 19.000 0.005 0.000 1.062 22 A HN 0.533 nan 8.150 nan 0.000 0.496 23 T N 0.223 114.780 114.554 0.004 0.000 2.882 23 T HA 0.645 4.996 4.350 0.002 0.000 0.287 23 T C 0.535 175.237 174.700 0.004 0.000 0.992 23 T CA 0.724 62.826 62.100 0.005 0.000 1.076 23 T CB 1.150 70.020 68.868 0.005 0.000 0.961 23 T HN 1.908 nan 8.240 nan 0.000 0.490 24 G N 1.445 110.248 108.800 0.005 0.000 2.302 24 G HA2 0.338 4.299 3.960 0.002 0.000 0.276 24 G HA3 0.338 4.299 3.960 0.002 0.000 0.276 24 G C -0.844 174.058 174.900 0.004 0.000 1.316 24 G CA -0.182 44.921 45.100 0.005 0.000 0.988 24 G HN 0.987 nan 8.290 nan 0.000 0.479 25 S N -0.869 114.834 115.700 0.005 0.000 2.599 25 S HA 1.004 5.475 4.470 0.002 0.000 0.294 25 S C -0.208 174.393 174.600 0.001 0.000 1.094 25 S CA 0.824 59.026 58.200 0.002 0.000 0.931 25 S CB 1.661 64.866 63.200 0.007 0.000 1.093 25 S HN 2.492 nan 8.310 nan 0.000 0.488 26 A N 1.810 124.624 122.820 -0.010 0.000 2.549 26 A HA 0.828 5.149 4.320 0.002 0.000 0.297 26 A C -1.458 176.096 177.584 -0.050 0.000 1.061 26 A CA -0.624 51.401 52.037 -0.020 0.000 0.690 26 A CB 1.675 20.661 19.000 -0.023 0.000 1.287 26 A HN 1.195 nan 8.150 nan 0.000 0.402 27 V N 0.224 120.092 119.914 -0.078 0.000 3.012 27 V HA 0.944 5.065 4.120 0.002 0.000 0.307 27 V C 0.432 176.281 176.094 -0.408 0.000 1.166 27 V CA 0.278 62.467 62.300 -0.186 0.000 0.974 27 V CB 1.809 33.580 31.823 -0.088 0.000 1.040 27 V HN 2.149 nan 8.190 nan 0.000 0.428 28 G N 1.975 110.332 108.800 -0.739 0.000 2.323 28 G HA2 0.403 4.364 3.960 0.002 0.000 0.291 28 G HA3 0.403 4.364 3.960 0.002 0.000 0.291 28 G C -1.576 172.887 174.900 -0.728 0.000 1.278 28 G CA -0.616 43.840 45.100 -1.073 0.000 0.860 28 G HN 0.754 nan 8.290 nan 0.000 0.504 29 E N -0.715 119.249 120.200 -0.393 0.000 2.354 29 E HA 0.489 4.840 4.350 0.002 0.000 0.269 29 E C -0.395 176.136 176.600 -0.114 0.000 1.036 29 E CA -0.443 55.871 56.400 -0.142 0.000 0.876 29 E CB 1.317 31.021 29.700 0.006 0.000 1.009 29 E HN 0.295 nan 8.360 nan 0.000 0.416 30 V N 5.627 125.492 119.914 -0.081 0.000 2.370 30 V HA 0.308 4.429 4.120 0.002 0.000 0.279 30 V C 0.033 176.091 176.094 -0.060 0.000 1.029 30 V CA -0.506 61.749 62.300 -0.074 0.000 0.870 30 V CB 0.871 32.650 31.823 -0.072 0.000 0.984 30 V HN 0.534 nan 8.190 nan 0.000 0.451 31 V N 2.688 122.543 119.914 -0.098 0.000 3.074 31 V HA 0.823 4.944 4.120 0.002 0.000 0.314 31 V C -0.802 175.220 176.094 -0.119 0.000 1.117 31 V CA -1.038 61.143 62.300 -0.198 0.000 1.014 31 V CB 2.034 33.567 31.823 -0.485 0.000 1.057 31 V HN 0.726 nan 8.190 nan 0.000 0.438 32 F N 0.872 120.709 119.950 -0.188 0.000 2.508 32 F HA 0.781 5.310 4.527 0.002 0.000 0.325 32 F C -0.667 175.117 175.800 -0.027 0.000 1.090 32 F CA -0.976 56.955 58.000 -0.115 0.000 0.945 32 F CB 1.670 40.597 39.000 -0.121 0.000 1.156 32 F HN 0.632 nan 8.300 nan 0.000 0.463 33 N N 1.946 120.752 118.700 0.177 0.000 2.399 33 N HA 0.182 4.923 4.740 0.002 0.000 0.280 33 N C 0.155 175.808 175.510 0.238 0.000 1.008 33 N CA -0.100 53.057 53.050 0.177 0.000 0.894 33 N CB 2.089 40.626 38.487 0.084 0.000 1.273 33 N HN 0.924 nan 8.380 nan 0.000 0.486 34 T N -0.885 113.830 114.554 0.268 0.000 3.169 34 T HA 0.149 4.500 4.350 0.002 0.000 0.250 34 T C 0.221 175.023 174.700 0.171 0.000 1.111 34 T CA -0.208 62.034 62.100 0.237 0.000 1.010 34 T CB -0.301 68.726 68.868 0.265 0.000 0.984 34 T HN 0.244 nan 8.240 nan 0.000 0.537 35 S N 2.005 117.791 115.700 0.143 0.000 2.488 35 S HA 0.298 4.769 4.470 0.002 0.000 0.278 35 S C 1.073 175.729 174.600 0.093 0.000 1.259 35 S CA -0.437 57.823 58.200 0.099 0.000 1.061 35 S CB 0.569 63.814 63.200 0.075 0.000 0.910 35 S HN 0.425 nan 8.310 nan 0.000 0.491 36 M N 2.127 121.736 119.600 0.015 0.000 2.492 36 M HA -0.007 4.474 4.480 0.002 0.000 0.262 36 M C 0.772 177.018 176.300 -0.090 0.000 1.090 36 M CA 0.546 55.764 55.300 -0.137 0.000 1.110 36 M CB -0.245 32.117 32.600 -0.398 0.000 1.407 36 M HN 0.728 nan 8.290 nan 0.000 0.470 37 T N -3.915 110.634 114.554 -0.009 0.000 2.841 37 T HA 0.658 5.009 4.350 0.002 0.000 0.296 37 T C 0.511 175.202 174.700 -0.015 0.000 1.166 37 T CA -0.233 61.870 62.100 0.006 0.000 1.007 37 T CB 1.846 70.685 68.868 -0.049 0.000 1.253 37 T HN 0.258 nan 8.240 nan 0.000 0.511 38 G N 0.602 109.324 108.800 -0.129 0.000 2.171 38 G HA2 -0.286 3.675 3.960 0.002 0.000 0.238 38 G HA3 -0.286 3.675 3.960 0.002 0.000 0.238 38 G C 0.310 175.098 174.900 -0.188 0.000 1.039 38 G CA 0.678 45.658 45.100 -0.200 0.000 0.759 38 G HN 1.321 nan 8.290 nan 0.000 0.501 39 Y N -1.891 118.364 120.300 -0.075 0.000 2.242 39 Y HA 0.003 4.554 4.550 0.002 0.000 0.291 39 Y C 2.505 178.336 175.900 -0.114 0.000 1.137 39 Y CA 1.696 59.745 58.100 -0.085 0.000 1.181 39 Y CB -0.570 37.855 38.460 -0.059 0.000 0.989 39 Y HN 0.429 nan 8.280 nan 0.000 0.527 40 Q N 0.904 120.388 119.800 -0.526 0.000 2.061 40 Q HA -0.245 4.096 4.340 0.002 0.000 0.204 40 Q C 1.768 177.659 176.000 -0.182 0.000 0.984 40 Q CA 2.284 57.887 55.803 -0.334 0.000 0.846 40 Q CB -0.058 28.375 28.738 -0.508 0.000 0.902 40 Q HN 0.634 nan 8.270 nan 0.000 0.421 41 E N 0.325 120.405 120.200 -0.201 0.000 2.118 41 E HA -0.169 4.182 4.350 0.002 0.000 0.195 41 E C 1.803 178.379 176.600 -0.040 0.000 0.992 41 E CA 1.377 57.717 56.400 -0.101 0.000 0.804 41 E CB -0.063 29.569 29.700 -0.113 0.000 0.741 41 E HN 0.445 nan 8.360 nan 0.000 0.458 42 I N 0.087 120.608 120.570 -0.082 0.000 2.286 42 I HA -0.208 3.964 4.170 0.002 0.000 0.245 42 I C 1.982 177.989 176.117 -0.183 0.000 1.104 42 I CA 0.690 61.896 61.300 -0.156 0.000 1.397 42 I CB -0.072 37.785 38.000 -0.238 0.000 1.072 42 I HN 0.093 nan 8.210 nan 0.000 0.417 43 L N 0.269 121.437 121.223 -0.091 0.000 2.127 43 L HA -0.192 4.149 4.340 0.002 0.000 0.211 43 L C 2.345 179.262 176.870 0.078 0.000 1.089 43 L CA 1.867 56.696 54.840 -0.019 0.000 0.757 43 L CB -0.855 41.232 42.059 0.046 0.000 0.899 43 L HN 0.433 nan 8.230 nan 0.000 0.434 44 T N -4.762 109.848 114.554 0.095 0.000 3.163 44 T HA 0.025 4.376 4.350 0.002 0.000 0.252 44 T C 0.397 175.251 174.700 0.255 0.000 1.056 44 T CA -0.453 61.753 62.100 0.176 0.000 0.947 44 T CB -0.242 68.701 68.868 0.124 0.000 1.016 44 T HN 0.002 nan 8.240 nan 0.000 0.554 45 D N 2.182 122.723 120.400 0.236 0.000 2.295 45 D HA 0.277 4.918 4.640 0.002 0.000 0.248 45 D C -1.652 174.761 176.300 0.187 0.000 1.154 45 D CA -2.587 51.559 54.000 0.243 0.000 0.857 45 D CB 2.021 43.036 40.800 0.358 0.000 1.117 45 D HN -0.053 nan 8.370 nan 0.000 0.468 46 P HA -0.111 nan 4.420 nan 0.000 0.218 46 P C 1.135 178.355 177.300 -0.134 0.000 1.148 46 P CA 0.904 63.656 63.100 -0.580 0.000 0.822 46 P CB 0.154 31.519 31.700 -0.558 0.000 0.784 47 S N -2.029 113.665 115.700 -0.010 0.000 2.512 47 S HA -0.184 4.288 4.470 0.002 0.000 0.253 47 S C 1.013 175.443 174.600 -0.283 0.000 0.984 47 S CA 1.183 59.327 58.200 -0.093 0.000 0.962 47 S CB -1.106 62.050 63.200 -0.073 0.000 0.747 47 S HN 0.328 nan 8.310 nan 0.000 0.525 48 Y N 0.787 121.134 120.300 0.079 0.000 2.467 48 Y HA 0.364 4.916 4.550 0.002 0.000 0.250 48 Y C 1.233 177.200 175.900 0.112 0.000 1.155 48 Y CA -0.609 57.546 58.100 0.093 0.000 1.249 48 Y CB 0.075 38.586 38.460 0.086 0.000 1.146 48 Y HN 0.053 nan 8.280 nan 0.000 0.524 49 S N 1.317 117.142 115.700 0.207 0.000 2.558 49 S HA 0.004 4.475 4.470 0.002 0.000 0.293 49 S C 0.810 175.514 174.600 0.174 0.000 1.292 49 S CA 0.013 58.347 58.200 0.223 0.000 1.063 49 S CB 0.126 63.458 63.200 0.219 0.000 0.831 49 S HN 0.546 nan 8.310 nan 0.000 0.499 50 R N 0.751 121.348 120.500 0.162 0.000 3.994 50 R HA -0.156 4.185 4.340 0.002 0.000 0.403 50 R C -0.435 175.906 176.300 0.069 0.000 1.126 50 R CA 1.133 57.317 56.100 0.141 0.000 1.143 50 R CB -2.400 28.041 30.300 0.234 0.000 1.695 50 R HN 0.807 nan 8.270 nan 0.000 0.555 51 Q N 0.123 119.975 119.800 0.086 0.000 2.312 51 Q HA 0.605 4.946 4.340 0.002 0.000 0.263 51 Q C -0.065 175.957 176.000 0.037 0.000 0.995 51 Q CA -0.679 55.156 55.803 0.053 0.000 0.853 51 Q CB 1.859 30.669 28.738 0.121 0.000 1.300 51 Q HN 0.126 nan 8.270 nan 0.000 0.448 52 I N 2.750 123.298 120.570 -0.037 0.000 2.325 52 I HA 0.198 4.370 4.170 0.002 0.000 0.291 52 I C -0.536 175.556 176.117 -0.042 0.000 1.019 52 I CA -0.654 60.617 61.300 -0.048 0.000 1.302 52 I CB 1.194 39.139 38.000 -0.092 0.000 1.401 52 I HN 0.257 nan 8.210 nan 0.000 0.485 53 V N 5.949 125.837 119.914 -0.044 0.000 2.364 53 V HA 0.240 4.361 4.120 0.002 0.000 0.272 53 V C 0.248 176.292 176.094 -0.084 0.000 1.036 53 V CA -0.357 61.899 62.300 -0.073 0.000 0.880 53 V CB 1.283 33.025 31.823 -0.135 0.000 0.991 53 V HN 0.712 nan 8.190 nan 0.000 0.460 54 T N 6.945 121.455 114.554 -0.074 0.000 2.767 54 T HA 0.595 4.946 4.350 0.002 0.000 0.284 54 T C -0.239 174.447 174.700 -0.022 0.000 0.973 54 T CA -0.330 61.727 62.100 -0.071 0.000 0.996 54 T CB 0.857 69.674 68.868 -0.085 0.000 0.927 54 T HN 0.349 nan 8.240 nan 0.000 0.456 55 L N 3.565 124.767 121.223 -0.035 0.000 2.272 55 L HA 0.296 4.637 4.340 0.002 0.000 0.289 55 L C 2.008 178.878 176.870 0.001 0.000 1.032 55 L CA -0.757 54.090 54.840 0.010 0.000 0.810 55 L CB 1.286 43.349 42.059 0.008 0.000 1.205 55 L HN 0.849 nan 8.230 nan 0.000 0.422 56 T N -0.409 114.178 114.554 0.056 0.000 2.833 56 T HA -0.227 4.124 4.350 0.002 0.000 0.269 56 T C 0.688 175.396 174.700 0.013 0.000 1.054 56 T CA 0.775 62.883 62.100 0.014 0.000 1.135 56 T CB -0.291 68.606 68.868 0.048 0.000 0.869 56 T HN 0.340 nan 8.240 nan 0.000 0.466 57 Y N 5.320 125.608 120.300 -0.021 0.000 2.587 57 Y HA 0.232 4.783 4.550 0.001 0.000 0.344 57 Y C -1.381 174.473 175.900 -0.076 0.000 1.061 57 Y CA -3.150 54.933 58.100 -0.028 0.000 1.370 57 Y CB 0.769 39.238 38.460 0.016 0.000 1.163 57 Y HN 0.001 nan 8.280 nan 0.000 0.527 58 P HA -0.249 nan 4.420 nan 0.000 0.215 58 P C -0.200 176.675 177.300 -0.709 0.000 1.163 58 P CA 1.722 64.359 63.100 -0.772 0.000 0.894 58 P CB 0.055 31.283 31.700 -0.787 0.000 0.791 59 H N 0.092 118.777 119.070 -0.641 0.000 2.761 59 H HA 0.241 4.798 4.556 0.002 0.000 0.284 59 H C 0.256 175.532 175.328 -0.087 0.000 1.105 59 H CA -0.319 55.598 56.048 -0.219 0.000 1.352 59 H CB 0.122 29.850 29.762 -0.057 0.000 1.423 59 H HN 0.068 nan 8.280 nan 0.000 0.464 60 I N 1.710 122.229 120.570 -0.085 0.000 2.362 60 I HA 0.221 4.392 4.170 0.002 0.000 0.289 60 I C 1.217 177.030 176.117 -0.506 0.000 0.994 60 I CA -0.077 61.032 61.300 -0.318 0.000 1.158 60 I CB 1.281 39.082 38.000 -0.332 0.000 1.315 60 I HN 0.887 nan 8.210 nan 0.000 0.451 61 G N 5.203 113.504 108.800 -0.832 0.000 2.164 61 G HA2 -0.227 3.734 3.960 0.002 0.000 0.154 61 G HA3 -0.227 3.734 3.960 0.002 0.000 0.154 61 G C 0.730 175.609 174.900 -0.034 0.000 1.014 61 G CA -0.336 44.490 45.100 -0.457 0.000 0.683 61 G HN 0.487 nan 8.290 nan 0.000 0.500 62 N N 0.251 118.979 118.700 0.047 0.000 2.272 62 N HA -0.068 4.673 4.740 0.002 0.000 0.185 62 N C 2.263 177.835 175.510 0.103 0.000 1.014 62 N CA 2.006 55.104 53.050 0.080 0.000 0.870 62 N CB -0.083 38.467 38.487 0.105 0.000 0.975 62 N HN 1.080 nan 8.380 nan 0.000 0.433 63 V N -4.033 115.990 119.914 0.182 0.000 3.376 63 V HA 0.553 4.674 4.120 0.002 0.000 0.313 63 V C 1.220 177.347 176.094 0.054 0.000 1.393 63 V CA 0.055 62.406 62.300 0.085 0.000 1.125 63 V CB -0.280 31.553 31.823 0.018 0.000 1.037 63 V HN 0.270 nan 8.190 nan 0.000 0.440 64 G N 1.730 110.603 108.800 0.121 0.000 2.556 64 G HA2 -0.161 3.800 3.960 0.002 0.000 0.283 64 G HA3 -0.161 3.800 3.960 0.002 0.000 0.283 64 G C 0.217 175.126 174.900 0.015 0.000 1.177 64 G CA 1.212 46.355 45.100 0.071 0.000 0.978 64 G HN 1.863 nan 8.290 nan 0.000 0.554 65 T N -2.297 112.205 114.554 -0.085 0.000 2.762 65 T HA 0.686 5.038 4.350 0.002 0.000 0.301 65 T C -0.848 173.756 174.700 -0.160 0.000 1.299 65 T CA 0.309 62.273 62.100 -0.226 0.000 1.005 65 T CB 2.017 70.622 68.868 -0.438 0.000 1.377 65 T HN 2.587 nan 8.240 nan 0.000 0.504 66 N N -1.251 117.337 118.700 -0.186 0.000 2.928 66 N HA 0.278 5.019 4.740 0.002 0.000 0.247 66 N C -0.492 174.981 175.510 -0.061 0.000 1.141 66 N CA -0.653 52.343 53.050 -0.091 0.000 0.977 66 N CB 0.730 39.150 38.487 -0.112 0.000 1.663 66 N HN 0.403 nan 8.380 nan 0.000 0.509 67 D N 1.026 121.441 120.400 0.025 0.000 2.158 67 D HA -0.158 4.483 4.640 0.002 0.000 0.197 67 D C 1.772 178.092 176.300 0.032 0.000 0.995 67 D CA 2.113 56.151 54.000 0.063 0.000 0.846 67 D CB -0.503 40.351 40.800 0.090 0.000 0.941 67 D HN 0.738 nan 8.370 nan 0.000 0.456 68 A N 0.694 123.518 122.820 0.007 0.000 2.125 68 A HA -0.154 4.168 4.320 0.002 0.000 0.219 68 A C 1.235 178.737 177.584 -0.136 0.000 1.156 68 A CA 1.238 53.266 52.037 -0.015 0.000 0.671 68 A CB -0.101 18.923 19.000 0.040 0.000 0.794 68 A HN 0.007 nan 8.150 nan 0.000 0.459 69 D N 0.385 120.689 120.400 -0.159 0.000 2.325 69 D HA 0.099 4.740 4.640 0.002 0.000 0.225 69 D C -0.184 176.043 176.300 -0.122 0.000 1.096 69 D CA 0.142 54.019 54.000 -0.206 0.000 0.844 69 D CB 0.112 40.729 40.800 -0.305 0.000 0.925 69 D HN 0.600 nan 8.370 nan 0.000 0.513 70 E N 0.860 121.045 120.200 -0.024 0.000 2.200 70 E HA 0.125 4.476 4.350 0.002 0.000 0.283 70 E C 0.597 177.240 176.600 0.070 0.000 1.015 70 E CA -0.282 56.144 56.400 0.044 0.000 0.819 70 E CB 1.526 31.294 29.700 0.114 0.000 1.081 70 E HN -0.125 nan 8.360 nan 0.000 0.397 71 E N 1.127 121.373 120.200 0.078 0.000 2.489 71 E HA 0.014 4.365 4.350 0.002 0.000 0.193 71 E C 0.145 176.815 176.600 0.117 0.000 1.057 71 E CA 0.205 56.658 56.400 0.090 0.000 0.866 71 E CB 0.354 30.105 29.700 0.085 0.000 0.916 71 E HN 0.518 nan 8.360 nan 0.000 0.500 72 S N -2.320 113.473 115.700 0.155 0.000 2.661 72 S HA 0.195 4.666 4.470 0.002 0.000 0.268 72 S C 0.863 175.579 174.600 0.194 0.000 1.162 72 S CA -0.046 58.269 58.200 0.190 0.000 0.817 72 S CB 0.900 64.258 63.200 0.264 0.000 1.141 72 S HN -0.097 nan 8.310 nan 0.000 0.477 73 S N 0.616 116.434 115.700 0.196 0.000 2.419 73 S HA 0.031 4.502 4.470 0.002 0.000 0.235 73 S C 0.729 175.405 174.600 0.127 0.000 1.019 73 S CA 1.284 59.577 58.200 0.154 0.000 0.982 73 S CB -0.989 62.289 63.200 0.130 0.000 0.789 73 S HN 1.014 nan 8.310 nan 0.000 0.490 74 Q N -1.183 118.675 119.800 0.096 0.000 2.685 74 Q HA 0.605 4.946 4.340 0.002 0.000 0.301 74 Q C -1.705 174.231 176.000 -0.107 0.000 0.924 74 Q CA -1.138 54.661 55.803 -0.007 0.000 0.755 74 Q CB 1.356 30.038 28.738 -0.093 0.000 1.470 74 Q HN -0.068 nan 8.270 nan 0.000 0.434 75 V N 2.468 122.276 119.914 -0.177 0.000 2.446 75 V HA 0.033 4.154 4.120 0.002 0.000 0.276 75 V C 0.557 176.566 176.094 -0.141 0.000 1.030 75 V CA 0.198 62.428 62.300 -0.117 0.000 1.033 75 V CB 0.059 31.771 31.823 -0.185 0.000 0.993 75 V HN 0.758 nan 8.190 nan 0.000 0.477 76 H N 2.986 122.104 119.070 0.080 0.000 2.582 76 H HA 0.282 4.839 4.556 0.002 0.000 0.269 76 H C 1.336 176.735 175.328 0.118 0.000 0.962 76 H CA 0.611 56.725 56.048 0.110 0.000 1.230 76 H CB 0.645 30.493 29.762 0.143 0.000 1.445 76 H HN 0.695 nan 8.280 nan 0.000 0.528 77 A N 1.417 124.362 122.820 0.208 0.000 2.511 77 A HA -0.032 4.289 4.320 0.002 0.000 0.242 77 A C 1.449 179.086 177.584 0.088 0.000 1.069 77 A CA -0.100 52.027 52.037 0.150 0.000 0.763 77 A CB 0.631 19.667 19.000 0.059 0.000 1.001 77 A HN 0.200 nan 8.150 nan 0.000 0.498 78 Q N 1.057 120.900 119.800 0.072 0.000 2.119 78 Q HA 0.168 4.509 4.340 0.002 0.000 0.201 78 Q C 0.831 176.834 176.000 0.004 0.000 0.972 78 Q CA 1.850 57.671 55.803 0.030 0.000 0.847 78 Q CB -0.072 28.664 28.738 -0.002 0.000 0.903 78 Q HN 1.060 nan 8.270 nan 0.000 0.433 79 G N -1.331 107.465 108.800 -0.006 0.000 2.660 79 G HA2 0.498 4.459 3.960 0.002 0.000 0.290 79 G HA3 0.498 4.459 3.960 0.002 0.000 0.290 79 G C -2.265 172.619 174.900 -0.027 0.000 1.432 79 G CA -0.604 44.484 45.100 -0.019 0.000 0.807 79 G HN 0.080 nan 8.290 nan 0.000 0.485 80 L N 0.470 121.674 121.223 -0.032 0.000 2.385 80 L HA 0.813 5.154 4.340 0.002 0.000 0.273 80 L C -0.996 175.836 176.870 -0.063 0.000 0.990 80 L CA -0.894 53.919 54.840 -0.045 0.000 0.821 80 L CB 2.098 44.141 42.059 -0.027 0.000 1.279 80 L HN 0.382 nan 8.230 nan 0.000 0.412 81 V N 6.636 126.499 119.914 -0.085 0.000 2.407 81 V HA 0.605 4.726 4.120 0.002 0.000 0.291 81 V C -0.080 175.945 176.094 -0.114 0.000 1.018 81 V CA -0.407 61.828 62.300 -0.110 0.000 0.842 81 V CB 1.408 33.139 31.823 -0.154 0.000 0.996 81 V HN 0.776 nan 8.190 nan 0.000 0.426 82 I N 2.019 122.522 120.570 -0.112 0.000 3.074 82 I HA 0.716 4.888 4.170 0.002 0.000 0.310 82 I C 0.627 176.666 176.117 -0.129 0.000 1.153 82 I CA -0.985 60.240 61.300 -0.125 0.000 0.993 82 I CB 2.463 40.387 38.000 -0.127 0.000 1.237 82 I HN 0.421 nan 8.210 nan 0.000 0.443 83 R N 1.809 122.211 120.500 -0.163 0.000 2.090 83 R HA 0.251 4.592 4.340 0.002 0.000 0.219 83 R C -0.561 175.644 176.300 -0.159 0.000 1.100 83 R CA 1.500 57.496 56.100 -0.172 0.000 0.991 83 R CB -0.173 29.983 30.300 -0.241 0.000 0.893 83 R HN 0.881 nan 8.270 nan 0.000 0.443 84 D N -0.870 119.425 120.400 -0.175 0.000 2.966 84 D HA 0.217 4.858 4.640 0.002 0.000 0.222 84 D C -1.974 174.303 176.300 -0.038 0.000 1.292 84 D CA -0.557 53.384 54.000 -0.098 0.000 0.907 84 D CB 1.201 41.939 40.800 -0.104 0.000 1.621 84 D HN 0.036 nan 8.370 nan 0.000 0.557 85 L N 5.213 126.424 121.223 -0.021 0.000 2.257 85 L HA 0.623 4.964 4.340 0.002 0.000 0.290 85 L C -2.299 174.579 176.870 0.013 0.000 1.044 85 L CA -1.464 53.362 54.840 -0.023 0.000 0.810 85 L CB 0.761 42.802 42.059 -0.031 0.000 1.193 85 L HN 0.262 nan 8.230 nan 0.000 0.425 86 P HA -0.018 nan 4.420 nan 0.000 0.267 86 P C 0.683 177.979 177.300 -0.007 0.000 1.200 86 P CA -0.322 62.777 63.100 -0.001 0.000 0.772 86 P CB 0.678 32.359 31.700 -0.032 0.000 0.855 87 L N 2.023 123.239 121.223 -0.012 0.000 2.042 87 L HA -0.056 4.285 4.340 0.002 0.000 0.210 87 L C 1.387 178.257 176.870 -0.001 0.000 1.076 87 L CA 1.742 56.579 54.840 -0.005 0.000 0.749 87 L CB -0.983 41.072 42.059 -0.007 0.000 0.893 87 L HN 0.497 nan 8.230 nan 0.000 0.432 88 I N -5.222 115.344 120.570 -0.005 0.000 3.074 88 I HA 0.738 4.909 4.170 0.002 0.000 0.310 88 I C -0.586 175.536 176.117 0.007 0.000 1.153 88 I CA -1.238 60.066 61.300 0.005 0.000 0.993 88 I CB 1.982 39.986 38.000 0.008 0.000 1.237 88 I HN -0.224 nan 8.210 nan 0.000 0.443 89 A N 1.908 124.739 122.820 0.019 0.000 2.306 89 A HA 0.716 5.038 4.320 0.002 0.000 0.314 89 A C -0.166 177.435 177.584 0.028 0.000 1.164 89 A CA -0.456 51.598 52.037 0.028 0.000 0.822 89 A CB 1.117 20.138 19.000 0.036 0.000 1.130 89 A HN 0.752 nan 8.150 nan 0.000 0.496 90 S N 2.577 118.297 115.700 0.033 0.000 2.279 90 S HA 0.430 4.902 4.470 0.002 0.000 0.176 90 S C -1.036 173.599 174.600 0.057 0.000 1.554 90 S CA -0.693 57.532 58.200 0.042 0.000 1.242 90 S CB -0.415 62.806 63.200 0.034 0.000 1.163 90 S HN 0.847 nan 8.310 nan 0.000 0.449 91 N N 2.398 121.130 118.700 0.053 0.000 2.405 91 N HA 0.236 4.977 4.740 0.002 0.000 0.274 91 N C 0.392 175.936 175.510 0.056 0.000 1.170 91 N CA -0.674 52.412 53.050 0.059 0.000 0.848 91 N CB 1.117 39.587 38.487 -0.028 0.000 1.629 91 N HN 0.420 nan 8.380 nan 0.000 0.481 92 F N 2.182 122.153 119.950 0.035 0.000 2.407 92 F HA 0.253 4.781 4.527 0.002 0.000 0.299 92 F C 1.568 177.397 175.800 0.047 0.000 1.097 92 F CA 0.433 58.457 58.000 0.039 0.000 1.422 92 F CB 0.053 39.078 39.000 0.042 0.000 1.067 92 F HN 0.315 nan 8.300 nan 0.000 0.539 93 R N 0.559 120.515 120.500 -0.908 0.000 2.276 93 R HA 0.010 4.351 4.340 0.002 0.000 0.196 93 R C 0.215 176.361 176.300 -0.256 0.000 0.961 93 R CA 0.163 55.888 56.100 -0.625 0.000 1.024 93 R CB -0.660 29.226 30.300 -0.690 0.000 0.940 93 R HN 0.218 nan 8.270 nan 0.000 0.480 94 N N 1.432 120.028 118.700 -0.174 0.000 2.468 94 N HA -0.062 4.679 4.740 0.002 0.000 0.265 94 N C 0.706 176.197 175.510 -0.033 0.000 1.199 94 N CA 0.503 53.502 53.050 -0.085 0.000 0.928 94 N CB 1.083 39.547 38.487 -0.037 0.000 1.059 94 N HN 0.087 nan 8.380 nan 0.000 0.467 95 T N 0.116 114.660 114.554 -0.016 0.000 2.985 95 T HA 0.221 4.572 4.350 0.002 0.000 0.254 95 T C 0.173 174.903 174.700 0.049 0.000 1.021 95 T CA -0.296 61.818 62.100 0.023 0.000 0.957 95 T CB 0.003 68.892 68.868 0.034 0.000 1.047 95 T HN 0.593 nan 8.240 nan 0.000 0.511 96 E N 1.810 122.041 120.200 0.051 0.000 2.481 96 E HA 0.269 4.621 4.350 0.002 0.000 0.301 96 E C -1.770 174.880 176.600 0.084 0.000 0.948 96 E CA -0.676 55.776 56.400 0.087 0.000 0.804 96 E CB 1.482 31.275 29.700 0.156 0.000 1.265 96 E HN 0.403 nan 8.360 nan 0.000 0.406 97 D N 2.737 123.184 120.400 0.078 0.000 2.406 97 D HA -0.128 4.513 4.640 0.002 0.000 0.234 97 D C 1.132 177.499 176.300 0.111 0.000 1.196 97 D CA -0.260 53.784 54.000 0.073 0.000 0.881 97 D CB 0.777 41.611 40.800 0.057 0.000 1.205 97 D HN 0.383 nan 8.370 nan 0.000 0.453 98 L N 2.009 123.285 121.223 0.087 0.000 2.017 98 L HA -0.145 4.196 4.340 0.002 0.000 0.208 98 L C 2.292 179.246 176.870 0.140 0.000 1.073 98 L CA 1.975 56.880 54.840 0.109 0.000 0.745 98 L CB -1.107 40.963 42.059 0.017 0.000 0.894 98 L HN 0.673 nan 8.230 nan 0.000 0.432 99 S N -1.244 114.506 115.700 0.084 0.000 2.351 99 S HA -0.219 4.253 4.470 0.002 0.000 0.220 99 S C 2.108 176.768 174.600 0.100 0.000 1.035 99 S CA 1.731 59.976 58.200 0.075 0.000 1.031 99 S CB -0.439 62.787 63.200 0.042 0.000 0.928 99 S HN 0.653 nan 8.310 nan 0.000 0.433 100 S N 0.012 115.772 115.700 0.101 0.000 2.387 100 S HA -0.164 4.307 4.470 0.002 0.000 0.230 100 S C 1.542 176.229 174.600 0.144 0.000 1.035 100 S CA 1.648 59.908 58.200 0.099 0.000 1.014 100 S CB -0.663 62.593 63.200 0.093 0.000 0.836 100 S HN 0.691 nan 8.310 nan 0.000 0.466 101 Y N 2.220 122.568 120.300 0.081 0.000 2.097 101 Y HA -0.155 4.396 4.550 0.002 0.000 0.282 101 Y C 1.963 177.970 175.900 0.178 0.000 1.152 101 Y CA 1.408 59.592 58.100 0.140 0.000 1.136 101 Y CB -0.485 38.046 38.460 0.118 0.000 0.975 101 Y HN 0.137 nan 8.280 nan 0.000 0.498 102 L N 0.028 121.386 121.223 0.225 0.000 2.043 102 L HA -0.299 4.043 4.340 0.002 0.000 0.212 102 L C 2.433 179.337 176.870 0.057 0.000 1.075 102 L CA 1.894 56.809 54.840 0.125 0.000 0.752 102 L CB -0.588 41.537 42.059 0.110 0.000 0.891 102 L HN 0.208 nan 8.230 nan 0.000 0.432 103 K N 0.006 120.431 120.400 0.043 0.000 1.973 103 K HA -0.218 4.103 4.320 0.002 0.000 0.212 103 K C 2.135 178.713 176.600 -0.036 0.000 1.047 103 K CA 1.626 57.918 56.287 0.008 0.000 0.937 103 K CB -0.378 32.130 32.500 0.012 0.000 0.721 103 K HN 0.198 nan 8.250 nan 0.000 0.440 104 R N 0.784 121.242 120.500 -0.070 0.000 2.174 104 R HA -0.222 4.120 4.340 0.002 0.000 0.253 104 R C 1.522 177.634 176.300 -0.313 0.000 1.165 104 R CA 1.779 57.771 56.100 -0.179 0.000 0.984 104 R CB -0.313 29.856 30.300 -0.219 0.000 0.873 104 R HN 0.411 nan 8.270 nan 0.000 0.456 105 H N 0.111 119.058 119.070 -0.205 0.000 2.551 105 H HA 0.133 4.690 4.556 0.002 0.000 0.271 105 H C -0.025 175.231 175.328 -0.120 0.000 0.984 105 H CA 0.219 56.143 56.048 -0.206 0.000 1.164 105 H CB 0.293 29.863 29.762 -0.320 0.000 1.437 105 H HN 0.300 nan 8.280 nan 0.000 0.550 106 N N 1.007 119.706 118.700 -0.002 0.000 2.708 106 N HA -0.165 4.576 4.740 0.002 0.000 0.255 106 N C -1.011 174.510 175.510 0.018 0.000 1.046 106 N CA 0.356 53.406 53.050 -0.001 0.000 0.715 106 N CB -1.080 37.397 38.487 -0.017 0.000 0.895 106 N HN 0.159 nan 8.380 nan 0.000 0.545 107 I N 0.769 121.357 120.570 0.029 0.000 2.359 107 I HA 0.273 4.444 4.170 0.002 0.000 0.294 107 I C 0.913 177.040 176.117 0.017 0.000 0.987 107 I CA -1.074 60.242 61.300 0.026 0.000 1.225 107 I CB 1.566 39.587 38.000 0.034 0.000 1.366 107 I HN -0.156 nan 8.210 nan 0.000 0.466 108 V N 5.926 125.845 119.914 0.008 0.000 2.555 108 V HA 0.656 4.777 4.120 0.002 0.000 0.286 108 V C 0.450 176.542 176.094 -0.004 0.000 1.044 108 V CA -0.132 62.168 62.300 0.001 0.000 1.026 108 V CB 0.806 32.627 31.823 -0.003 0.000 0.981 108 V HN 0.935 nan 8.190 nan 0.000 0.480 109 A N 5.997 128.814 122.820 -0.005 0.000 2.547 109 A HA 0.820 5.141 4.320 0.002 0.000 0.297 109 A C -1.220 176.354 177.584 -0.017 0.000 1.056 109 A CA -0.459 51.570 52.037 -0.013 0.000 0.688 109 A CB 1.471 20.468 19.000 -0.004 0.000 1.282 109 A HN 0.819 nan 8.150 nan 0.000 0.400 110 I N 1.434 121.986 120.570 -0.030 0.000 2.545 110 I HA 0.784 4.955 4.170 0.002 0.000 0.292 110 I C 0.063 176.156 176.117 -0.041 0.000 1.040 110 I CA -0.588 60.695 61.300 -0.028 0.000 1.068 110 I CB 1.793 39.776 38.000 -0.028 0.000 1.251 110 I HN 0.973 nan 8.210 nan 0.000 0.424 111 A N 4.077 126.878 122.820 -0.032 0.000 2.312 111 A HA 0.637 4.958 4.320 0.002 0.000 0.310 111 A C -0.378 177.187 177.584 -0.032 0.000 1.139 111 A CA -0.222 51.789 52.037 -0.043 0.000 0.886 111 A CB 0.571 19.549 19.000 -0.037 0.000 1.350 111 A HN 0.842 nan 8.150 nan 0.000 0.479 112 D N -1.544 118.829 120.400 -0.045 0.000 2.800 112 D HA -0.164 4.477 4.640 0.002 0.000 0.232 112 D C -0.190 176.106 176.300 -0.007 0.000 1.137 112 D CA 1.728 55.709 54.000 -0.030 0.000 0.718 112 D CB -2.055 38.738 40.800 -0.011 0.000 1.084 112 D HN 0.812 nan 8.370 nan 0.000 0.432 113 I N -4.139 116.419 120.570 -0.020 0.000 3.023 113 I HA 0.500 4.671 4.170 0.002 0.000 0.312 113 I C 0.347 176.465 176.117 0.002 0.000 1.056 113 I CA -0.948 60.373 61.300 0.035 0.000 1.033 113 I CB 1.354 39.389 38.000 0.059 0.000 1.233 113 I HN -0.322 nan 8.210 nan 0.000 0.462 114 D N 2.467 122.917 120.400 0.083 0.000 2.541 114 D HA 0.016 4.657 4.640 0.002 0.000 0.231 114 D C 1.396 177.676 176.300 -0.033 0.000 1.163 114 D CA 0.466 54.493 54.000 0.045 0.000 1.077 114 D CB 0.353 41.219 40.800 0.110 0.000 1.110 114 D HN 0.817 nan 8.370 nan 0.000 0.499 115 T N -0.023 114.458 114.554 -0.121 0.000 2.897 115 T HA -0.228 4.124 4.350 0.002 0.000 0.271 115 T C 1.866 176.458 174.700 -0.179 0.000 1.084 115 T CA 0.767 62.754 62.100 -0.188 0.000 1.123 115 T CB 0.101 68.865 68.868 -0.174 0.000 0.865 115 T HN 0.288 nan 8.240 nan 0.000 0.496 116 R N 1.252 121.673 120.500 -0.133 0.000 2.062 116 R HA 0.027 4.368 4.340 0.002 0.000 0.229 116 R C 2.653 178.876 176.300 -0.128 0.000 1.128 116 R CA 1.329 57.343 56.100 -0.143 0.000 0.960 116 R CB -0.245 29.988 30.300 -0.111 0.000 0.855 116 R HN 0.457 nan 8.270 nan 0.000 0.432 117 K N 0.402 120.776 120.400 -0.043 0.000 2.044 117 K HA -0.216 4.105 4.320 0.002 0.000 0.210 117 K C 2.056 178.680 176.600 0.040 0.000 1.049 117 K CA 1.693 58.004 56.287 0.040 0.000 0.927 117 K CB -0.245 32.357 32.500 0.170 0.000 0.713 117 K HN 0.128 nan 8.250 nan 0.000 0.443 118 L N 1.402 122.590 121.223 -0.058 0.000 1.989 118 L HA -0.181 4.161 4.340 0.002 0.000 0.211 118 L C 2.113 178.853 176.870 -0.217 0.000 1.071 118 L CA 2.160 56.865 54.840 -0.226 0.000 0.749 118 L CB -1.098 40.584 42.059 -0.628 0.000 0.890 118 L HN 0.248 nan 8.230 nan 0.000 0.431 119 T N -0.000 114.361 114.554 -0.321 0.000 2.635 119 T HA -0.254 4.097 4.350 0.002 0.000 0.267 119 T C 1.938 176.295 174.700 -0.572 0.000 1.040 119 T CA 2.022 63.756 62.100 -0.609 0.000 1.156 119 T CB -0.285 68.161 68.868 -0.704 0.000 0.863 119 T HN 0.385 nan 8.240 nan 0.000 0.430 120 R N 0.348 120.636 120.500 -0.354 0.000 2.105 120 R HA -0.046 4.295 4.340 0.002 0.000 0.239 120 R C 2.447 178.647 176.300 -0.167 0.000 1.135 120 R CA 1.097 57.045 56.100 -0.253 0.000 0.967 120 R CB -0.675 29.531 30.300 -0.157 0.000 0.861 120 R HN 0.268 nan 8.270 nan 0.000 0.442 121 L N 1.220 122.381 121.223 -0.102 0.000 2.027 121 L HA -0.116 4.225 4.340 0.002 0.000 0.206 121 L C 2.038 178.895 176.870 -0.021 0.000 1.074 121 L CA 1.600 56.426 54.840 -0.023 0.000 0.745 121 L CB -0.432 41.659 42.059 0.054 0.000 0.898 121 L HN 0.096 nan 8.230 nan 0.000 0.433 122 L N -0.552 120.644 121.223 -0.045 0.000 2.042 122 L HA -0.226 4.115 4.340 0.002 0.000 0.210 122 L C 2.842 179.706 176.870 -0.011 0.000 1.076 122 L CA 1.701 56.560 54.840 0.032 0.000 0.749 122 L CB -0.647 41.501 42.059 0.148 0.000 0.893 122 L HN 0.354 nan 8.230 nan 0.000 0.432 123 R N -0.021 120.335 120.500 -0.239 0.000 2.073 123 R HA -0.167 4.175 4.340 0.002 0.000 0.234 123 R C 2.259 178.575 176.300 0.026 0.000 1.134 123 R CA 1.395 57.268 56.100 -0.379 0.000 0.952 123 R CB 0.000 30.005 30.300 -0.492 0.000 0.850 123 R HN 0.259 nan 8.270 nan 0.000 0.433 124 E N 0.801 120.998 120.200 -0.005 0.000 2.028 124 E HA -0.142 4.209 4.350 0.002 0.000 0.191 124 E C 1.857 178.506 176.600 0.082 0.000 0.988 124 E CA 1.512 57.940 56.400 0.046 0.000 0.799 124 E CB 0.024 29.729 29.700 0.008 0.000 0.755 124 E HN 0.356 nan 8.360 nan 0.000 0.447 125 K N -0.633 119.809 120.400 0.070 0.000 2.356 125 K HA 0.228 4.549 4.320 0.002 0.000 0.195 125 K C 0.666 177.329 176.600 0.104 0.000 1.037 125 K CA 0.500 56.833 56.287 0.077 0.000 1.014 125 K CB 0.825 33.357 32.500 0.055 0.000 0.815 125 K HN 0.196 nan 8.250 nan 0.000 0.507 126 G N 0.826 109.716 108.800 0.151 0.000 2.555 126 G HA2 0.068 4.030 3.960 0.002 0.000 0.686 126 G HA3 0.068 4.030 3.960 0.002 0.000 0.686 126 G C -0.729 174.262 174.900 0.151 0.000 1.275 126 G CA -0.786 44.423 45.100 0.182 0.000 0.871 126 G HN 0.237 nan 8.290 nan 0.000 0.603 127 A N 0.015 122.922 122.820 0.145 0.000 2.492 127 A HA 0.604 4.925 4.320 0.002 0.000 0.236 127 A C 0.606 178.232 177.584 0.070 0.000 1.078 127 A CA 1.162 53.258 52.037 0.099 0.000 0.773 127 A CB 0.418 19.455 19.000 0.060 0.000 1.023 127 A HN 0.981 nan 8.150 nan 0.000 0.504 128 Q N 0.190 120.021 119.800 0.052 0.000 2.340 128 Q HA 0.247 4.588 4.340 0.002 0.000 0.276 128 Q C -1.313 174.701 176.000 0.022 0.000 1.048 128 Q CA -1.022 54.811 55.803 0.049 0.000 0.832 128 Q CB 1.808 30.578 28.738 0.053 0.000 1.373 128 Q HN 0.841 nan 8.270 nan 0.000 0.409 129 N N 0.085 118.810 118.700 0.042 0.000 2.503 129 N HA 0.622 5.363 4.740 0.002 0.000 0.267 129 N C -0.329 175.153 175.510 -0.046 0.000 1.214 129 N CA 0.256 53.295 53.050 -0.018 0.000 0.959 129 N CB 1.404 39.975 38.487 0.139 0.000 1.142 129 N HN 0.747 nan 8.380 nan 0.000 0.455 130 G N -1.344 107.375 108.800 -0.136 0.000 2.649 130 G HA2 0.490 4.451 3.960 0.002 0.000 0.290 130 G HA3 0.490 4.451 3.960 0.002 0.000 0.290 130 G C -1.698 173.140 174.900 -0.103 0.000 1.426 130 G CA -0.430 44.624 45.100 -0.077 0.000 0.794 130 G HN 0.678 nan 8.290 nan 0.000 0.483 131 C N 0.581 119.851 119.300 -0.050 0.000 2.535 131 C HA 0.820 5.281 4.460 0.002 0.000 0.319 131 C C -0.569 174.400 174.990 -0.034 0.000 1.171 131 C CA -0.728 58.262 59.018 -0.047 0.000 1.394 131 C CB -0.360 27.368 27.740 -0.020 0.000 1.990 131 C HN 0.619 nan 8.230 nan 0.000 0.466 132 I N 5.796 126.343 120.570 -0.039 0.000 2.412 132 I HA 0.532 4.703 4.170 0.002 0.000 0.296 132 I C -0.331 175.774 176.117 -0.020 0.000 0.987 132 I CA -0.500 60.781 61.300 -0.031 0.000 1.180 132 I CB 1.595 39.574 38.000 -0.035 0.000 1.340 132 I HN 0.527 nan 8.210 nan 0.000 0.455 133 I N 5.331 125.891 120.570 -0.017 0.000 2.468 133 I HA 0.445 4.616 4.170 0.002 0.000 0.284 133 I C -0.331 175.784 176.117 -0.005 0.000 1.038 133 I CA -0.379 60.916 61.300 -0.008 0.000 1.083 133 I CB 1.754 39.751 38.000 -0.006 0.000 1.223 133 I HN 0.623 nan 8.210 nan 0.000 0.443 134 A N 5.130 127.950 122.820 -0.001 0.000 2.267 134 A HA 0.931 5.252 4.320 0.002 0.000 0.315 134 A C 0.022 177.610 177.584 0.007 0.000 1.297 134 A CA -0.252 51.787 52.037 0.003 0.000 0.865 134 A CB 0.859 19.860 19.000 0.002 0.000 1.165 134 A HN 0.860 nan 8.150 nan 0.000 0.513 135 G N 0.378 109.184 108.800 0.010 0.000 2.490 135 G HA2 0.368 4.330 3.960 0.002 0.000 0.308 135 G HA3 0.368 4.330 3.960 0.002 0.000 0.308 135 G C -0.188 174.721 174.900 0.014 0.000 1.286 135 G CA -0.156 44.951 45.100 0.011 0.000 0.825 135 G HN 0.311 nan 8.290 nan 0.000 0.479 136 D N -0.299 120.108 120.400 0.012 0.000 2.097 136 D HA -0.065 4.576 4.640 0.002 0.000 0.195 136 D C 0.490 176.800 176.300 0.016 0.000 0.989 136 D CA 1.328 55.336 54.000 0.013 0.000 0.827 136 D CB 0.260 41.066 40.800 0.010 0.000 0.966 136 D HN 0.273 nan 8.370 nan 0.000 0.456 137 N N 0.181 118.891 118.700 0.017 0.000 2.687 137 N HA 0.158 4.899 4.740 0.002 0.000 0.275 137 N C -2.711 172.813 175.510 0.024 0.000 1.789 137 N CA -0.742 52.321 53.050 0.022 0.000 0.806 137 N CB 1.647 40.144 38.487 0.018 0.000 1.256 137 N HN -0.094 nan 8.380 nan 0.000 0.500 138 P HA -0.122 nan 4.420 nan 0.000 0.262 138 P C -0.594 176.722 177.300 0.026 0.000 1.151 138 P CA 0.538 63.651 63.100 0.022 0.000 0.757 138 P CB 0.491 32.203 31.700 0.020 0.000 0.754 139 D N 2.176 122.587 120.400 0.018 0.000 2.359 139 D HA 0.351 4.992 4.640 0.002 0.000 0.230 139 D C 1.126 177.434 176.300 0.014 0.000 1.118 139 D CA -0.354 53.657 54.000 0.019 0.000 0.844 139 D CB 0.998 41.808 40.800 0.016 0.000 1.059 139 D HN 0.262 nan 8.370 nan 0.000 0.493 140 A N 4.207 127.039 122.820 0.020 0.000 1.865 140 A HA -0.089 4.232 4.320 0.002 0.000 0.217 140 A C 2.113 179.702 177.584 0.009 0.000 1.191 140 A CA 1.995 54.039 52.037 0.012 0.000 0.623 140 A CB -0.854 18.166 19.000 0.033 0.000 0.826 140 A HN 0.654 nan 8.150 nan 0.000 0.444 141 A N -0.786 122.042 122.820 0.014 0.000 1.902 141 A HA -0.047 4.274 4.320 0.002 0.000 0.217 141 A C 2.149 179.742 177.584 0.014 0.000 1.181 141 A CA 1.804 53.849 52.037 0.013 0.000 0.623 141 A CB -0.641 18.367 19.000 0.014 0.000 0.818 141 A HN 0.651 nan 8.150 nan 0.000 0.443 142 L N -0.177 121.055 121.223 0.014 0.000 2.017 142 L HA -0.092 4.249 4.340 0.002 0.000 0.208 142 L C 2.737 179.617 176.870 0.017 0.000 1.073 142 L CA 2.277 57.127 54.840 0.016 0.000 0.745 142 L CB -0.891 41.177 42.059 0.015 0.000 0.894 142 L HN 0.354 nan 8.230 nan 0.000 0.432 143 A N -0.889 121.937 122.820 0.010 0.000 1.940 143 A HA -0.217 4.104 4.320 0.002 0.000 0.219 143 A C 2.234 179.826 177.584 0.013 0.000 1.176 143 A CA 1.990 54.031 52.037 0.007 0.000 0.631 143 A CB -0.983 18.013 19.000 -0.007 0.000 0.814 143 A HN 0.478 nan 8.150 nan 0.000 0.446 144 L N -0.053 121.178 121.223 0.013 0.000 2.056 144 L HA -0.096 4.245 4.340 0.002 0.000 0.207 144 L C 2.199 179.087 176.870 0.030 0.000 1.078 144 L CA 2.465 57.317 54.840 0.020 0.000 0.749 144 L CB -0.743 41.325 42.059 0.015 0.000 0.901 144 L HN 0.579 nan 8.230 nan 0.000 0.433 145 E N -0.340 119.877 120.200 0.028 0.000 2.070 145 E HA -0.282 4.069 4.350 0.002 0.000 0.197 145 E C 2.038 178.666 176.600 0.047 0.000 1.004 145 E CA 1.829 58.249 56.400 0.033 0.000 0.805 145 E CB 0.021 29.737 29.700 0.027 0.000 0.744 145 E HN 0.579 nan 8.360 nan 0.000 0.451 146 K N 0.114 120.542 120.400 0.047 0.000 2.057 146 K HA -0.067 4.254 4.320 0.002 0.000 0.206 146 K C 2.263 178.920 176.600 0.095 0.000 1.050 146 K CA 0.934 57.262 56.287 0.068 0.000 0.935 146 K CB -0.200 32.333 32.500 0.055 0.000 0.715 146 K HN 0.064 nan 8.250 nan 0.000 0.439 147 A N 2.615 125.473 122.820 0.064 0.000 1.873 147 A HA -0.228 4.094 4.320 0.002 0.000 0.218 147 A C 2.220 179.874 177.584 0.115 0.000 1.193 147 A CA 1.684 53.759 52.037 0.064 0.000 0.629 147 A CB -0.563 18.457 19.000 0.034 0.000 0.826 147 A HN 0.250 nan 8.150 nan 0.000 0.447 148 R N -0.686 119.867 120.500 0.089 0.000 2.096 148 R HA -0.067 4.274 4.340 0.002 0.000 0.235 148 R C 2.431 178.791 176.300 0.100 0.000 1.127 148 R CA 1.186 57.338 56.100 0.086 0.000 0.968 148 R CB -0.526 29.808 30.300 0.056 0.000 0.861 148 R HN 0.529 nan 8.270 nan 0.000 0.440 149 A N 1.586 124.467 122.820 0.102 0.000 1.969 149 A HA -0.124 4.197 4.320 0.002 0.000 0.218 149 A C 0.890 178.542 177.584 0.113 0.000 1.169 149 A CA 0.178 52.269 52.037 0.089 0.000 0.635 149 A CB -0.533 18.514 19.000 0.079 0.000 0.810 149 A HN 0.306 nan 8.150 nan 0.000 0.445 150 F N 1.599 121.561 119.950 0.020 0.000 2.623 150 F HA 0.068 4.597 4.527 0.002 0.000 0.386 150 F C -0.912 174.903 175.800 0.024 0.000 1.068 150 F CA -1.167 56.846 58.000 0.023 0.000 1.265 150 F CB 0.694 39.709 39.000 0.026 0.000 1.026 150 F HN 0.070 nan 8.300 nan 0.000 0.568 151 P HA 0.090 nan 4.420 nan 0.000 0.214 151 P C 0.214 177.214 177.300 -0.500 0.000 1.162 151 P CA 1.639 64.409 63.100 -0.549 0.000 0.879 151 P CB -0.266 31.094 31.700 -0.567 0.000 0.786 152 G N -1.576 106.658 108.800 -0.944 0.000 2.587 152 G HA2 -0.065 3.897 3.960 0.002 0.000 0.686 152 G HA3 -0.065 3.897 3.960 0.002 0.000 0.686 152 G C -0.318 174.576 174.900 -0.010 0.000 1.236 152 G CA -0.593 44.447 45.100 -0.099 0.000 0.820 152 G HN 0.117 nan 8.290 nan 0.000 0.645 153 L N 1.048 122.392 121.223 0.200 0.000 2.446 153 L HA 0.233 4.575 4.340 0.002 0.000 0.219 153 L C 1.663 178.677 176.870 0.241 0.000 1.116 153 L CA 0.353 55.322 54.840 0.214 0.000 0.844 153 L CB -0.802 41.419 42.059 0.269 0.000 0.970 153 L HN 0.678 nan 8.230 nan 0.000 0.457 154 N N 0.201 119.016 118.700 0.192 0.000 2.452 154 N HA 0.190 4.931 4.740 0.002 0.000 0.266 154 N C 1.061 176.629 175.510 0.097 0.000 1.209 154 N CA 0.726 53.906 53.050 0.217 0.000 0.929 154 N CB 0.261 38.831 38.487 0.139 0.000 1.063 154 N HN 0.337 nan 8.380 nan 0.000 0.472 155 G N 3.239 112.069 108.800 0.049 0.000 2.143 155 G HA2 -0.293 3.668 3.960 0.002 0.000 0.248 155 G HA3 -0.293 3.668 3.960 0.002 0.000 0.248 155 G C 0.001 174.870 174.900 -0.051 0.000 0.991 155 G CA 0.027 45.102 45.100 -0.041 0.000 0.689 155 G HN 0.585 nan 8.290 nan 0.000 0.522 156 M N 1.205 120.789 119.600 -0.027 0.000 2.180 156 M HA 0.402 4.883 4.480 0.002 0.000 0.350 156 M C -0.729 175.547 176.300 -0.041 0.000 1.125 156 M CA -0.780 54.508 55.300 -0.019 0.000 1.031 156 M CB 0.939 33.554 32.600 0.026 0.000 1.623 156 M HN 0.093 nan 8.290 nan 0.000 0.451 157 D N 4.948 125.332 120.400 -0.027 0.000 2.339 157 D HA 0.199 4.841 4.640 0.002 0.000 0.241 157 D C 0.229 176.549 176.300 0.033 0.000 1.183 157 D CA 0.073 54.064 54.000 -0.016 0.000 0.859 157 D CB 0.723 41.543 40.800 0.033 0.000 1.067 157 D HN 0.717 nan 8.370 nan 0.000 0.484 158 L N 3.208 124.449 121.223 0.030 0.000 2.470 158 L HA 0.172 4.514 4.340 0.002 0.000 0.219 158 L C 2.368 179.290 176.870 0.088 0.000 1.071 158 L CA 0.238 55.119 54.840 0.068 0.000 0.850 158 L CB -0.127 41.979 42.059 0.078 0.000 1.040 158 L HN 0.440 nan 8.230 nan 0.000 0.475 159 A N 2.049 124.919 122.820 0.084 0.000 1.884 159 A HA -0.290 4.031 4.320 0.002 0.000 0.219 159 A C 2.198 179.899 177.584 0.194 0.000 1.197 159 A CA 2.486 54.615 52.037 0.153 0.000 0.637 159 A CB -0.556 18.531 19.000 0.145 0.000 0.827 159 A HN 0.536 nan 8.150 nan 0.000 0.450 160 K N -0.457 120.063 120.400 0.200 0.000 2.442 160 K HA -0.111 4.210 4.320 0.002 0.000 0.198 160 K C 0.911 177.561 176.600 0.083 0.000 1.044 160 K CA 1.584 57.939 56.287 0.114 0.000 0.948 160 K CB -0.022 32.519 32.500 0.068 0.000 0.762 160 K HN 0.501 nan 8.250 nan 0.000 0.472 161 E N 0.776 121.036 120.200 0.101 0.000 2.452 161 E HA -0.018 4.334 4.350 0.002 0.000 0.197 161 E C 1.630 178.302 176.600 0.121 0.000 1.022 161 E CA 0.894 57.352 56.400 0.097 0.000 0.890 161 E CB 0.874 30.633 29.700 0.099 0.000 0.918 161 E HN 0.413 nan 8.360 nan 0.000 0.496 162 V N -2.150 117.841 119.914 0.128 0.000 3.477 162 V HA 0.213 4.334 4.120 0.002 0.000 0.297 162 V C 1.118 177.289 176.094 0.128 0.000 1.433 162 V CA -0.232 62.156 62.300 0.146 0.000 1.052 162 V CB 0.398 32.278 31.823 0.094 0.000 0.895 162 V HN -0.091 nan 8.190 nan 0.000 0.438 163 T N 1.322 115.948 114.554 0.120 0.000 2.766 163 T HA 0.271 4.622 4.350 0.002 0.000 0.295 163 T C 0.408 175.169 174.700 0.102 0.000 1.024 163 T CA 0.865 63.032 62.100 0.112 0.000 1.018 163 T CB 1.164 70.102 68.868 0.118 0.000 1.002 163 T HN 0.617 nan 8.240 nan 0.000 0.532 164 T N 0.720 115.341 114.554 0.113 0.000 2.899 164 T HA 0.548 4.900 4.350 0.002 0.000 0.284 164 T C 1.211 175.956 174.700 0.076 0.000 1.004 164 T CA -0.142 62.023 62.100 0.109 0.000 1.043 164 T CB 0.527 69.518 68.868 0.205 0.000 1.013 164 T HN 0.678 nan 8.240 nan 0.000 0.518 165 A N 3.322 126.171 122.820 0.048 0.000 1.825 165 A HA 0.141 4.462 4.320 0.002 0.000 0.214 165 A C 0.729 178.341 177.584 0.047 0.000 1.206 165 A CA 1.063 53.121 52.037 0.034 0.000 0.609 165 A CB -0.566 18.444 19.000 0.017 0.000 0.851 165 A HN 0.904 nan 8.150 nan 0.000 0.445 166 E N -0.871 119.363 120.200 0.058 0.000 2.235 166 E HA 0.668 5.019 4.350 0.002 0.000 0.265 166 E C -0.160 176.542 176.600 0.170 0.000 0.940 166 E CA -0.610 55.838 56.400 0.080 0.000 0.819 166 E CB 1.403 31.138 29.700 0.059 0.000 1.206 166 E HN 0.431 nan 8.360 nan 0.000 0.409 167 A N 1.225 124.136 122.820 0.152 0.000 2.364 167 A HA 0.429 4.751 4.320 0.002 0.000 0.258 167 A C -0.691 177.131 177.584 0.398 0.000 1.131 167 A CA 0.332 52.487 52.037 0.197 0.000 0.800 167 A CB -0.259 18.768 19.000 0.044 0.000 1.086 167 A HN 0.763 nan 8.150 nan 0.000 0.508 168 Y N -3.647 116.680 120.300 0.045 0.000 2.765 168 Y HA 0.587 5.138 4.550 0.002 0.000 0.350 168 Y C -0.590 175.382 175.900 0.121 0.000 1.196 168 Y CA -0.642 57.507 58.100 0.080 0.000 1.119 168 Y CB 0.202 38.719 38.460 0.094 0.000 1.368 168 Y HN 0.665 nan 8.280 nan 0.000 0.463 169 S N 2.077 117.896 115.700 0.198 0.000 2.554 169 S HA 0.545 5.017 4.470 0.002 0.000 0.278 169 S C -1.581 173.169 174.600 0.249 0.000 1.242 169 S CA -0.429 57.856 58.200 0.142 0.000 1.051 169 S CB 0.533 63.801 63.200 0.114 0.000 0.986 169 S HN 0.754 nan 8.310 nan 0.000 0.502 170 W N 4.346 125.646 121.300 0.001 0.000 2.715 170 W HA 0.373 5.034 4.660 0.002 0.000 0.331 170 W C -0.688 175.854 176.519 0.038 0.000 1.031 170 W CA -0.688 56.680 57.345 0.038 0.000 1.237 170 W CB 1.568 31.027 29.460 -0.001 0.000 1.378 170 W HN 0.760 nan 8.180 nan 0.000 0.454 171 T N 0.965 115.380 114.554 -0.233 0.000 3.460 171 T HA 0.144 4.495 4.350 0.002 0.000 0.304 171 T C -0.242 174.317 174.700 -0.235 0.000 0.991 171 T CA -0.216 61.813 62.100 -0.118 0.000 0.975 171 T CB 0.439 69.268 68.868 -0.065 0.000 1.196 171 T HN 0.488 nan 8.240 nan 0.000 0.490 172 Q N 0.784 120.252 119.800 -0.554 0.000 2.256 172 Q HA 0.640 4.981 4.340 0.002 0.000 0.257 172 Q C 0.339 176.358 176.000 0.032 0.000 0.936 172 Q CA -0.653 54.940 55.803 -0.349 0.000 0.903 172 Q CB 1.354 29.738 28.738 -0.590 0.000 1.263 172 Q HN 0.519 nan 8.270 nan 0.000 0.440 173 G N 1.568 110.397 108.800 0.048 0.000 2.510 173 G HA2 0.294 4.255 3.960 0.002 0.000 0.280 173 G HA3 0.294 4.255 3.960 0.002 0.000 0.280 173 G C -0.654 174.338 174.900 0.152 0.000 1.386 173 G CA -0.519 44.650 45.100 0.116 0.000 1.047 173 G HN 0.608 nan 8.290 nan 0.000 0.527 174 S N -1.008 114.773 115.700 0.136 0.000 2.610 174 S HA 0.260 4.731 4.470 0.002 0.000 0.273 174 S C -0.539 174.180 174.600 0.198 0.000 1.274 174 S CA -0.465 57.839 58.200 0.173 0.000 1.023 174 S CB 0.978 64.260 63.200 0.137 0.000 0.962 174 S HN 0.484 nan 8.310 nan 0.000 0.523 175 W N 2.910 124.235 121.300 0.041 0.000 2.137 175 W HA 0.369 5.030 4.660 0.002 0.000 0.344 175 W C 0.341 176.876 176.519 0.026 0.000 1.286 175 W CA 0.041 57.406 57.345 0.033 0.000 1.240 175 W CB 0.423 29.903 29.460 0.034 0.000 1.141 175 W HN 0.630 nan 8.180 nan 0.000 0.579 176 T N 3.679 117.811 114.554 -0.702 0.000 2.906 176 T HA 0.249 4.600 4.350 0.002 0.000 0.295 176 T C 0.028 173.683 174.700 -1.742 0.000 1.061 176 T CA -0.832 60.759 62.100 -0.848 0.000 1.000 176 T CB 1.548 70.168 68.868 -0.412 0.000 1.103 176 T HN 0.639 nan 8.240 nan 0.000 0.486 177 L N 2.270 122.748 121.223 -1.241 0.000 2.046 177 L HA 0.050 4.392 4.340 0.002 0.000 0.208 177 L C 2.471 179.053 176.870 -0.480 0.000 1.077 177 L CA 2.608 56.935 54.840 -0.854 0.000 0.747 177 L CB -1.430 40.518 42.059 -0.186 0.000 0.896 177 L HN 1.001 nan 8.230 nan 0.000 0.432 178 T N -1.138 113.198 114.554 -0.363 0.000 2.595 178 T HA -0.111 4.240 4.350 0.002 0.000 0.264 178 T C 1.723 176.300 174.700 -0.205 0.000 1.058 178 T CA 1.345 63.316 62.100 -0.214 0.000 1.166 178 T CB -1.374 67.399 68.868 -0.159 0.000 0.863 178 T HN 0.481 nan 8.240 nan 0.000 0.415 179 G N 0.382 109.033 108.800 -0.249 0.000 2.459 179 G HA2 0.418 4.379 3.960 0.002 0.000 0.213 179 G HA3 0.418 4.379 3.960 0.002 0.000 0.213 179 G C 0.938 175.707 174.900 -0.219 0.000 1.155 179 G CA 0.594 45.583 45.100 -0.187 0.000 0.811 179 G HN 0.982 nan 8.290 nan 0.000 0.534 180 G N -0.286 108.250 108.800 -0.439 0.000 2.578 180 G HA2 -0.197 3.765 3.960 0.002 0.000 0.232 180 G HA3 -0.197 3.765 3.960 0.002 0.000 0.232 180 G C -0.252 174.553 174.900 -0.159 0.000 1.176 180 G CA -0.248 44.577 45.100 -0.459 0.000 0.968 180 G HN 0.596 nan 8.290 nan 0.000 0.583 181 L N 3.636 124.920 121.223 0.102 0.000 2.342 181 L HA 0.366 4.707 4.340 0.002 0.000 0.285 181 L C -1.260 175.632 176.870 0.037 0.000 1.095 181 L CA -1.473 53.449 54.840 0.136 0.000 0.843 181 L CB 0.825 42.990 42.059 0.176 0.000 1.201 181 L HN 0.459 nan 8.230 nan 0.000 0.445 182 P HA 0.035 nan 4.420 nan 0.000 0.270 182 P C -0.600 176.681 177.300 -0.032 0.000 1.223 182 P CA -0.393 62.696 63.100 -0.018 0.000 0.785 182 P CB 0.639 32.331 31.700 -0.013 0.000 0.923 183 Q N 0.047 119.822 119.800 -0.041 0.000 2.492 183 Q HA 0.310 4.651 4.340 0.002 0.000 0.238 183 Q C 0.073 176.024 176.000 -0.081 0.000 1.045 183 Q CA -0.037 55.733 55.803 -0.056 0.000 0.934 183 Q CB 0.462 29.173 28.738 -0.045 0.000 1.276 183 Q HN 0.578 nan 8.270 nan 0.000 0.521 184 A N 2.888 125.642 122.820 -0.109 0.000 2.376 184 A HA 0.143 4.465 4.320 0.002 0.000 0.298 184 A C 0.233 177.757 177.584 -0.100 0.000 1.271 184 A CA -0.313 51.635 52.037 -0.148 0.000 0.926 184 A CB 0.002 18.876 19.000 -0.210 0.000 1.141 184 A HN 0.517 nan 8.150 nan 0.000 0.539 185 K N 1.210 121.561 120.400 -0.081 0.000 2.448 185 K HA -0.114 4.207 4.320 0.002 0.000 0.267 185 K C -0.184 176.384 176.600 -0.052 0.000 0.974 185 K CA 0.883 57.138 56.287 -0.054 0.000 0.900 185 K CB 0.223 32.701 32.500 -0.036 0.000 0.936 185 K HN 0.630 nan 8.250 nan 0.000 0.531 186 K N 1.587 121.961 120.400 -0.044 0.000 2.206 186 K HA 0.064 4.385 4.320 0.002 0.000 0.264 186 K C 0.930 177.503 176.600 -0.045 0.000 0.967 186 K CA -0.339 55.922 56.287 -0.043 0.000 0.844 186 K CB 1.385 33.861 32.500 -0.039 0.000 1.099 186 K HN 0.399 nan 8.250 nan 0.000 0.441 187 E N 1.696 121.868 120.200 -0.047 0.000 2.132 187 E HA -0.336 4.015 4.350 0.002 0.000 0.218 187 E C 1.165 177.725 176.600 -0.067 0.000 1.058 187 E CA 2.351 58.716 56.400 -0.059 0.000 0.882 187 E CB 0.004 29.666 29.700 -0.064 0.000 0.774 187 E HN 0.760 nan 8.360 nan 0.000 0.467 188 D N 0.249 120.613 120.400 -0.060 0.000 2.351 188 D HA -0.163 4.478 4.640 0.002 0.000 0.216 188 D C 1.277 177.537 176.300 -0.066 0.000 0.968 188 D CA 0.866 54.829 54.000 -0.062 0.000 0.899 188 D CB -0.340 40.430 40.800 -0.050 0.000 0.907 188 D HN 0.257 nan 8.370 nan 0.000 0.514 189 E N -0.780 119.384 120.200 -0.061 0.000 2.489 189 E HA 0.198 4.549 4.350 0.002 0.000 0.193 189 E C -0.089 176.468 176.600 -0.073 0.000 1.057 189 E CA -0.103 56.261 56.400 -0.060 0.000 0.866 189 E CB 0.276 29.949 29.700 -0.045 0.000 0.916 189 E HN 0.278 nan 8.360 nan 0.000 0.500 190 L N 0.964 122.136 121.223 -0.085 0.000 2.342 190 L HA 0.262 4.603 4.340 0.002 0.000 0.276 190 L C -1.738 175.020 176.870 -0.186 0.000 0.997 190 L CA -1.923 52.856 54.840 -0.102 0.000 0.838 190 L CB 1.586 43.627 42.059 -0.030 0.000 1.224 190 L HN -0.098 nan 8.230 nan 0.000 0.416 191 P HA -0.190 nan 4.420 nan 0.000 0.213 191 P C 0.118 177.088 177.300 -0.550 0.000 1.176 191 P CA 1.457 64.174 63.100 -0.638 0.000 0.919 191 P CB -0.024 30.893 31.700 -1.306 0.000 0.791 192 F N -2.181 117.784 119.950 0.024 0.000 2.370 192 F HA 0.382 4.910 4.527 0.002 0.000 0.324 192 F C 1.181 177.049 175.800 0.114 0.000 1.116 192 F CA -0.661 57.366 58.000 0.045 0.000 1.123 192 F CB 0.021 39.016 39.000 -0.008 0.000 1.238 192 F HN -0.041 nan 8.300 nan 0.000 0.536 193 H N 0.646 119.837 119.070 0.201 0.000 2.646 193 H HA 0.638 5.195 4.556 0.002 0.000 0.328 193 H C -1.620 173.760 175.328 0.087 0.000 0.998 193 H CA -0.670 55.444 56.048 0.110 0.000 1.225 193 H CB 1.543 31.350 29.762 0.074 0.000 1.457 193 H HN 0.481 nan 8.280 nan 0.000 0.505 194 V N 6.036 126.006 119.914 0.093 0.000 2.604 194 V HA 0.231 4.352 4.120 0.002 0.000 0.305 194 V C -0.483 175.501 176.094 -0.182 0.000 1.043 194 V CA -0.722 61.551 62.300 -0.045 0.000 0.888 194 V CB 2.143 34.031 31.823 0.107 0.000 0.995 194 V HN 0.489 nan 8.190 nan 0.000 0.429 195 V N 4.281 124.077 119.914 -0.197 0.000 2.394 195 V HA 0.802 4.923 4.120 0.002 0.000 0.282 195 V C 0.234 176.264 176.094 -0.108 0.000 1.031 195 V CA -0.278 61.886 62.300 -0.226 0.000 0.881 195 V CB 1.600 33.235 31.823 -0.313 0.000 0.982 195 V HN 0.989 nan 8.190 nan 0.000 0.451 196 A N 4.783 127.518 122.820 -0.141 0.000 2.335 196 A HA 0.688 5.009 4.320 0.002 0.000 0.304 196 A C -1.148 176.274 177.584 -0.270 0.000 1.118 196 A CA -0.481 51.514 52.037 -0.069 0.000 0.757 196 A CB 0.543 19.624 19.000 0.136 0.000 1.188 196 A HN 0.737 nan 8.150 nan 0.000 0.460 197 Y N 1.964 122.015 120.300 -0.415 0.000 2.584 197 Y HA 0.089 4.641 4.550 0.002 0.000 0.351 197 Y C 0.814 176.185 175.900 -0.882 0.000 1.030 197 Y CA 0.406 58.081 58.100 -0.709 0.000 1.332 197 Y CB 0.633 38.475 38.460 -1.030 0.000 1.148 197 Y HN 0.745 nan 8.280 nan 0.000 0.528 198 D N 4.164 124.318 120.400 -0.412 0.000 2.541 198 D HA -0.053 4.588 4.640 0.002 0.000 0.231 198 D C -0.186 176.014 176.300 -0.166 0.000 1.163 198 D CA 0.152 54.009 54.000 -0.239 0.000 1.077 198 D CB -0.456 40.308 40.800 -0.059 0.000 1.110 198 D HN 0.293 nan 8.370 nan 0.000 0.499 199 F N 1.211 121.167 119.950 0.010 0.000 2.695 199 F HA 0.288 4.817 4.527 0.002 0.000 0.301 199 F C 1.888 177.674 175.800 -0.024 0.000 1.182 199 F CA -0.070 57.930 58.000 0.001 0.000 1.412 199 F CB -0.339 38.622 39.000 -0.065 0.000 1.056 199 F HN 0.459 nan 8.300 nan 0.000 0.522 200 G N 0.296 109.149 108.800 0.088 0.000 2.580 200 G HA2 0.100 4.061 3.960 0.002 0.000 0.204 200 G HA3 0.100 4.061 3.960 0.002 0.000 0.204 200 G C 0.054 174.940 174.900 -0.024 0.000 1.107 200 G CA -0.512 44.597 45.100 0.015 0.000 0.881 200 G HN 0.627 nan 8.290 nan 0.000 0.497 201 A N 0.231 123.034 122.820 -0.029 0.000 2.425 201 A HA 0.667 4.988 4.320 0.002 0.000 0.249 201 A C 0.723 178.274 177.584 -0.056 0.000 1.084 201 A CA 0.238 52.245 52.037 -0.050 0.000 0.781 201 A CB 0.474 19.435 19.000 -0.065 0.000 1.019 201 A HN 0.519 nan 8.150 nan 0.000 0.490 202 K N 1.361 121.732 120.400 -0.049 0.000 2.276 202 K HA 0.172 4.493 4.320 0.002 0.000 0.283 202 K C 1.085 177.635 176.600 -0.082 0.000 1.044 202 K CA -0.349 55.925 56.287 -0.022 0.000 0.944 202 K CB 0.792 33.308 32.500 0.026 0.000 1.012 202 K HN 0.727 nan 8.250 nan 0.000 0.472 203 R N 1.811 122.270 120.500 -0.068 0.000 2.113 203 R HA -0.282 4.059 4.340 0.002 0.000 0.244 203 R C 1.822 178.096 176.300 -0.044 0.000 1.142 203 R CA 2.486 58.512 56.100 -0.123 0.000 0.953 203 R CB -0.569 29.783 30.300 0.087 0.000 0.860 203 R HN 0.766 nan 8.270 nan 0.000 0.438 204 N N 1.002 119.722 118.700 0.033 0.000 2.149 204 N HA -0.172 4.570 4.740 0.002 0.000 0.188 204 N C 1.714 177.238 175.510 0.023 0.000 1.019 204 N CA 1.645 54.729 53.050 0.058 0.000 0.857 204 N CB -0.304 38.215 38.487 0.053 0.000 0.997 204 N HN 0.160 nan 8.380 nan 0.000 0.426 205 I N 0.550 121.121 120.570 0.002 0.000 2.226 205 I HA -0.217 3.954 4.170 0.002 0.000 0.245 205 I C 2.229 178.316 176.117 -0.050 0.000 1.100 205 I CA 1.061 62.379 61.300 0.031 0.000 1.374 205 I CB -1.141 36.909 38.000 0.083 0.000 1.057 205 I HN 0.262 nan 8.210 nan 0.000 0.413 206 L N 0.598 121.710 121.223 -0.185 0.000 1.989 206 L HA -0.198 4.143 4.340 0.002 0.000 0.211 206 L C 2.869 179.764 176.870 0.041 0.000 1.071 206 L CA 1.549 56.207 54.840 -0.304 0.000 0.749 206 L CB -0.883 40.572 42.059 -1.007 0.000 0.890 206 L HN 0.148 nan 8.230 nan 0.000 0.431 207 R N -0.193 120.425 120.500 0.195 0.000 2.117 207 R HA -0.179 4.162 4.340 0.002 0.000 0.243 207 R C 2.307 178.695 176.300 0.146 0.000 1.143 207 R CA 1.610 57.900 56.100 0.316 0.000 0.968 207 R CB -0.341 30.144 30.300 0.309 0.000 0.863 207 R HN 0.374 nan 8.270 nan 0.000 0.444 208 M N -0.078 119.539 119.600 0.028 0.000 2.394 208 M HA -0.112 4.369 4.480 0.002 0.000 0.264 208 M C 1.859 178.150 176.300 -0.014 0.000 1.073 208 M CA 1.233 56.460 55.300 -0.122 0.000 1.111 208 M CB 0.028 32.334 32.600 -0.489 0.000 1.401 208 M HN 0.163 nan 8.290 nan 0.000 0.448 209 L N -1.108 120.197 121.223 0.136 0.000 2.068 209 L HA -0.106 4.236 4.340 0.002 0.000 0.204 209 L C 2.365 179.351 176.870 0.194 0.000 1.076 209 L CA 0.564 55.540 54.840 0.227 0.000 0.753 209 L CB -0.459 41.675 42.059 0.125 0.000 0.910 209 L HN 0.023 nan 8.230 nan 0.000 0.439 210 V N -0.042 119.989 119.914 0.195 0.000 2.324 210 V HA -0.344 3.778 4.120 0.002 0.000 0.250 210 V C 2.073 178.252 176.094 0.141 0.000 1.060 210 V CA 1.975 64.388 62.300 0.187 0.000 1.042 210 V CB -0.613 31.338 31.823 0.214 0.000 0.650 210 V HN 0.445 nan 8.190 nan 0.000 0.450 211 D N -0.049 120.423 120.400 0.119 0.000 2.172 211 D HA -0.191 4.450 4.640 0.002 0.000 0.196 211 D C 2.306 178.663 176.300 0.095 0.000 0.999 211 D CA 1.282 55.330 54.000 0.080 0.000 0.856 211 D CB -0.256 40.565 40.800 0.036 0.000 0.934 211 D HN 0.333 nan 8.370 nan 0.000 0.453 212 R N -1.083 119.499 120.500 0.136 0.000 2.310 212 R HA 0.288 4.629 4.340 0.002 0.000 0.202 212 R C 1.147 177.607 176.300 0.266 0.000 0.933 212 R CA 0.651 56.858 56.100 0.179 0.000 1.054 212 R CB 0.404 30.822 30.300 0.197 0.000 0.985 212 R HN 0.176 nan 8.270 nan 0.000 0.489 213 G N -0.509 108.425 108.800 0.224 0.000 2.131 213 G HA2 -0.229 3.732 3.960 0.002 0.000 0.201 213 G HA3 -0.229 3.732 3.960 0.002 0.000 0.201 213 G C -0.191 174.892 174.900 0.305 0.000 1.000 213 G CA -0.295 44.927 45.100 0.203 0.000 0.680 213 G HN 0.292 nan 8.290 nan 0.000 0.514 214 C N 0.897 120.369 119.300 0.286 0.000 2.264 214 C HA 0.730 5.191 4.460 0.002 0.000 0.324 214 C C 0.905 176.023 174.990 0.214 0.000 1.267 214 C CA -1.136 58.051 59.018 0.282 0.000 1.618 214 C CB 0.445 28.328 27.740 0.238 0.000 2.278 214 C HN 0.653 nan 8.230 nan 0.000 0.499 215 R N 2.618 123.243 120.500 0.209 0.000 2.539 215 R HA 0.619 4.961 4.340 0.002 0.000 0.275 215 R C -0.911 175.568 176.300 0.299 0.000 1.077 215 R CA -0.196 56.012 56.100 0.180 0.000 1.097 215 R CB 0.412 30.748 30.300 0.060 0.000 1.018 215 R HN 0.787 nan 8.270 nan 0.000 0.483 216 L N 0.170 121.546 121.223 0.254 0.000 2.408 216 L HA 0.564 4.905 4.340 0.002 0.000 0.268 216 L C -1.020 175.953 176.870 0.171 0.000 0.986 216 L CA -0.696 54.279 54.840 0.224 0.000 0.820 216 L CB 2.402 44.533 42.059 0.121 0.000 1.303 216 L HN 0.425 nan 8.230 nan 0.000 0.411 217 T N 4.278 118.894 114.554 0.103 0.000 2.788 217 T HA 0.619 4.970 4.350 0.002 0.000 0.296 217 T C -0.213 174.373 174.700 -0.191 0.000 1.009 217 T CA -0.159 61.939 62.100 -0.003 0.000 0.949 217 T CB 0.863 69.779 68.868 0.080 0.000 0.946 217 T HN 0.338 nan 8.240 nan 0.000 0.453 218 I N 5.092 125.442 120.570 -0.366 0.000 2.304 218 I HA 0.389 4.560 4.170 0.002 0.000 0.291 218 I C 0.528 176.429 176.117 -0.360 0.000 1.018 218 I CA -1.341 59.647 61.300 -0.519 0.000 1.260 218 I CB 0.249 37.579 38.000 -1.116 0.000 1.390 218 I HN 0.430 nan 8.210 nan 0.000 0.475 219 V N 5.867 125.597 119.914 -0.307 0.000 3.103 219 V HA 0.796 4.917 4.120 0.002 0.000 0.318 219 V C -2.709 173.283 176.094 -0.171 0.000 1.114 219 V CA -2.434 59.721 62.300 -0.242 0.000 1.020 219 V CB 1.963 33.540 31.823 -0.411 0.000 1.085 219 V HN 0.411 nan 8.190 nan 0.000 0.446 220 P HA 0.339 nan 4.420 nan 0.000 0.274 220 P C 0.605 177.942 177.300 0.061 0.000 1.246 220 P CA 0.436 63.538 63.100 0.004 0.000 0.795 220 P CB 0.963 32.676 31.700 0.022 0.000 1.006 221 A N 1.546 124.459 122.820 0.154 0.000 1.865 221 A HA -0.267 4.054 4.320 0.002 0.000 0.217 221 A C 2.096 179.948 177.584 0.446 0.000 1.191 221 A CA 1.962 54.249 52.037 0.415 0.000 0.623 221 A CB -1.487 17.783 19.000 0.450 0.000 0.826 221 A HN 0.521 nan 8.150 nan 0.000 0.444 222 Q N -0.462 119.348 119.800 0.016 0.000 1.956 222 Q HA -0.069 4.272 4.340 0.002 0.000 0.208 222 Q C 0.533 176.704 176.000 0.285 0.000 0.998 222 Q CA 1.420 57.210 55.803 -0.022 0.000 0.855 222 Q CB -0.940 27.675 28.738 -0.206 0.000 0.928 222 Q HN 0.544 nan 8.270 nan 0.000 0.418 223 T N 1.466 116.145 114.554 0.208 0.000 0.759 223 T HA -0.137 4.215 4.350 0.002 0.000 0.757 223 T C -0.379 174.532 174.700 0.352 0.000 0.992 223 T CA 0.342 62.572 62.100 0.218 0.000 3.964 223 T CB -0.429 68.450 68.868 0.018 0.000 2.229 223 T HN 0.463 nan 8.240 nan 0.000 0.393 224 S N 2.795 118.618 115.700 0.204 0.000 2.549 224 S HA 0.494 4.965 4.470 0.002 0.000 0.279 224 S C 1.734 176.460 174.600 0.208 0.000 1.321 224 S CA -0.580 57.718 58.200 0.163 0.000 1.054 224 S CB 1.521 64.774 63.200 0.089 0.000 0.899 224 S HN 0.892 nan 8.310 nan 0.000 0.497 225 A N 2.875 125.756 122.820 0.102 0.000 1.948 225 A HA -0.191 4.130 4.320 0.002 0.000 0.220 225 A C 2.231 179.926 177.584 0.185 0.000 1.177 225 A CA 1.612 53.678 52.037 0.048 0.000 0.636 225 A CB -0.761 17.927 19.000 -0.520 0.000 0.815 225 A HN 0.940 nan 8.150 nan 0.000 0.449 226 E N 0.554 120.805 120.200 0.084 0.000 2.033 226 E HA -0.262 4.089 4.350 0.002 0.000 0.199 226 E C 1.398 178.058 176.600 0.101 0.000 1.011 226 E CA 1.650 58.098 56.400 0.079 0.000 0.815 226 E CB -0.884 28.842 29.700 0.044 0.000 0.755 226 E HN 0.588 nan 8.360 nan 0.000 0.451 227 D N 0.792 121.249 120.400 0.096 0.000 2.182 227 D HA -0.096 4.545 4.640 0.002 0.000 0.201 227 D C 2.115 178.469 176.300 0.089 0.000 0.986 227 D CA 0.693 54.741 54.000 0.081 0.000 0.847 227 D CB -0.099 40.741 40.800 0.068 0.000 0.942 227 D HN 0.005 nan 8.370 nan 0.000 0.467 228 V N 0.263 120.262 119.914 0.142 0.000 2.239 228 V HA -0.176 3.945 4.120 0.002 0.000 0.242 228 V C 2.481 178.656 176.094 0.135 0.000 1.038 228 V CA 1.055 63.438 62.300 0.138 0.000 1.002 228 V CB -0.478 31.512 31.823 0.278 0.000 0.641 228 V HN 0.191 nan 8.190 nan 0.000 0.449 229 L N -0.291 121.066 121.223 0.224 0.000 2.197 229 L HA -0.257 4.084 4.340 0.002 0.000 0.215 229 L C 2.163 179.104 176.870 0.119 0.000 1.095 229 L CA 1.529 56.479 54.840 0.184 0.000 0.764 229 L CB -0.541 41.647 42.059 0.215 0.000 0.897 229 L HN 0.258 nan 8.230 nan 0.000 0.436 230 K N -0.217 120.245 120.400 0.102 0.000 2.665 230 K HA -0.021 4.300 4.320 0.002 0.000 0.196 230 K C 0.923 177.568 176.600 0.075 0.000 1.021 230 K CA 0.584 56.919 56.287 0.080 0.000 1.066 230 K CB 0.053 32.595 32.500 0.070 0.000 0.849 230 K HN 0.394 nan 8.250 nan 0.000 0.500 231 M N -1.250 118.397 119.600 0.078 0.000 2.314 231 M HA 0.103 4.584 4.480 0.002 0.000 0.383 231 M C -0.605 175.764 176.300 0.115 0.000 0.984 231 M CA -0.268 55.087 55.300 0.092 0.000 0.982 231 M CB 0.391 33.036 32.600 0.076 0.000 1.745 231 M HN 0.007 nan 8.290 nan 0.000 0.600 232 N N 3.433 122.194 118.700 0.101 0.000 2.637 232 N HA -0.106 4.635 4.740 0.002 0.000 0.287 232 N C -2.656 172.930 175.510 0.127 0.000 1.130 232 N CA 0.076 53.198 53.050 0.120 0.000 0.764 232 N CB -0.616 37.944 38.487 0.122 0.000 0.935 232 N HN 0.243 nan 8.380 nan 0.000 0.558 233 P HA 0.222 nan 4.420 nan 0.000 0.292 233 P C 0.157 177.459 177.300 0.003 0.000 1.283 233 P CA -0.379 62.683 63.100 -0.063 0.000 0.835 233 P CB 0.925 32.505 31.700 -0.200 0.000 1.017 234 D N 0.813 121.232 120.400 0.031 0.000 2.224 234 D HA 0.062 4.704 4.640 0.002 0.000 0.205 234 D C 0.962 177.140 176.300 -0.204 0.000 0.965 234 D CA 1.194 55.220 54.000 0.043 0.000 0.852 234 D CB 0.320 41.214 40.800 0.156 0.000 0.947 234 D HN 0.586 nan 8.370 nan 0.000 0.494 235 G N 0.003 108.701 108.800 -0.170 0.000 2.579 235 G HA2 0.487 4.448 3.960 0.002 0.000 0.292 235 G HA3 0.487 4.448 3.960 0.002 0.000 0.292 235 G C -1.681 173.231 174.900 0.020 0.000 1.484 235 G CA -0.778 44.254 45.100 -0.112 0.000 0.813 235 G HN -0.018 nan 8.290 nan 0.000 0.515 236 I N 0.616 121.220 120.570 0.056 0.000 2.404 236 I HA 0.538 4.709 4.170 0.002 0.000 0.293 236 I C -1.056 175.103 176.117 0.071 0.000 0.992 236 I CA -0.793 60.478 61.300 -0.048 0.000 1.149 236 I CB 2.008 39.784 38.000 -0.373 0.000 1.315 236 I HN 0.443 nan 8.210 nan 0.000 0.446 237 F N 7.296 127.175 119.950 -0.118 0.000 2.493 237 F HA 0.609 5.138 4.527 0.002 0.000 0.329 237 F C -1.265 174.400 175.800 -0.226 0.000 1.126 237 F CA -0.688 57.177 58.000 -0.225 0.000 0.937 237 F CB 1.102 40.002 39.000 -0.167 0.000 1.146 237 F HN 0.160 nan 8.300 nan 0.000 0.442 238 L N 6.447 127.037 121.223 -1.054 0.000 2.277 238 L HA 0.405 4.747 4.340 0.002 0.000 0.284 238 L C 0.420 176.622 176.870 -1.114 0.000 1.028 238 L CA -0.756 53.628 54.840 -0.759 0.000 0.835 238 L CB 0.997 42.874 42.059 -0.304 0.000 1.215 238 L HN 0.734 nan 8.230 nan 0.000 0.425 239 S N 3.078 118.314 115.700 -0.774 0.000 2.617 239 S HA 0.180 4.652 4.470 0.002 0.000 0.259 239 S C 0.158 174.650 174.600 -0.180 0.000 1.301 239 S CA -0.744 57.185 58.200 -0.451 0.000 0.984 239 S CB 0.696 63.791 63.200 -0.175 0.000 0.954 239 S HN 0.764 nan 8.310 nan 0.000 0.572 240 N N 0.601 119.196 118.700 -0.175 0.000 2.483 240 N HA 0.560 5.301 4.740 0.002 0.000 0.269 240 N C 0.030 175.524 175.510 -0.027 0.000 1.209 240 N CA -0.123 52.839 53.050 -0.146 0.000 0.969 240 N CB 0.929 39.243 38.487 -0.288 0.000 1.173 240 N HN 0.983 nan 8.380 nan 0.000 0.475 241 G N -0.263 108.533 108.800 -0.006 0.000 2.451 241 G HA2 0.411 4.372 3.960 0.002 0.000 0.292 241 G HA3 0.411 4.372 3.960 0.002 0.000 0.292 241 G C -3.275 171.623 174.900 -0.003 0.000 1.427 241 G CA -0.854 44.255 45.100 0.015 0.000 0.792 241 G HN 0.487 nan 8.290 nan 0.000 0.498 242 P HA 0.522 nan 4.420 nan 0.000 0.289 242 P C 1.052 178.365 177.300 0.021 0.000 1.299 242 P CA 1.052 64.158 63.100 0.010 0.000 0.766 242 P CB 0.497 32.215 31.700 0.031 0.000 1.226 243 G N -0.268 108.582 108.800 0.082 0.000 2.633 243 G HA2 -0.214 3.747 3.960 0.002 0.000 0.263 243 G HA3 -0.214 3.747 3.960 0.002 0.000 0.263 243 G C -0.552 174.326 174.900 -0.036 0.000 1.310 243 G CA 0.055 45.219 45.100 0.107 0.000 0.914 243 G HN 0.716 nan 8.290 nan 0.000 0.569 244 D N 0.987 121.204 120.400 -0.306 0.000 2.308 244 D HA 0.394 5.035 4.640 0.002 0.000 0.251 244 D C -0.306 175.613 176.300 -0.634 0.000 1.127 244 D CA -1.493 51.924 54.000 -0.972 0.000 0.876 244 D CB 1.490 41.850 40.800 -0.734 0.000 1.176 244 D HN 0.058 nan 8.370 nan 0.000 0.446 245 P HA -0.074 nan 4.420 nan 0.000 0.217 245 P C 1.160 178.177 177.300 -0.472 0.000 1.154 245 P CA 1.037 63.825 63.100 -0.521 0.000 0.841 245 P CB 0.066 31.483 31.700 -0.472 0.000 0.788 246 A N 1.683 124.240 122.820 -0.438 0.000 1.923 246 A HA -0.184 4.138 4.320 0.002 0.000 0.222 246 A C -0.194 177.209 177.584 -0.301 0.000 1.258 246 A CA 2.909 54.747 52.037 -0.332 0.000 0.670 246 A CB -2.603 16.231 19.000 -0.277 0.000 0.834 246 A HN 0.270 nan 8.150 nan 0.000 0.470 247 P HA 0.062 nan 4.420 nan 0.000 0.239 247 P C -0.186 176.943 177.300 -0.285 0.000 1.184 247 P CA 0.365 63.332 63.100 -0.222 0.000 0.760 247 P CB -0.702 30.903 31.700 -0.157 0.000 0.884 248 C N 1.652 120.673 119.300 -0.466 0.000 2.874 248 C HA 0.090 4.551 4.460 0.002 0.000 0.523 248 C C 1.842 176.323 174.990 -0.849 0.000 1.234 248 C CA -0.756 57.735 59.018 -0.878 0.000 1.485 248 C CB -1.772 25.383 27.740 -0.975 0.000 1.916 248 C HN 0.349 nan 8.230 nan 0.000 0.630 249 D N 1.947 122.063 120.400 -0.474 0.000 2.154 249 D HA -0.338 4.303 4.640 0.002 0.000 0.190 249 D C 1.513 177.655 176.300 -0.263 0.000 1.003 249 D CA 2.236 56.069 54.000 -0.278 0.000 0.849 249 D CB -0.972 39.763 40.800 -0.109 0.000 0.942 249 D HN 0.664 nan 8.370 nan 0.000 0.446 250 Y N 0.181 120.428 120.300 -0.087 0.000 2.219 250 Y HA -0.136 4.415 4.550 0.002 0.000 0.283 250 Y C 2.570 178.425 175.900 -0.076 0.000 1.191 250 Y CA 1.460 59.527 58.100 -0.055 0.000 1.199 250 Y CB -1.051 37.408 38.460 -0.002 0.000 0.972 250 Y HN 0.167 nan 8.280 nan 0.000 0.527 251 A N 1.102 123.757 122.820 -0.276 0.000 1.973 251 A HA 0.120 4.441 4.320 0.002 0.000 0.210 251 A C 2.155 179.570 177.584 -0.282 0.000 1.200 251 A CA 0.728 52.624 52.037 -0.235 0.000 0.707 251 A CB -0.702 18.099 19.000 -0.332 0.000 0.862 251 A HN 0.464 nan 8.150 nan 0.000 0.461 252 I N 0.271 120.642 120.570 -0.332 0.000 2.151 252 I HA -0.277 3.894 4.170 0.002 0.000 0.243 252 I C 2.456 178.446 176.117 -0.211 0.000 1.080 252 I CA 1.896 63.035 61.300 -0.268 0.000 1.339 252 I CB -1.777 36.066 38.000 -0.262 0.000 1.039 252 I HN 0.216 nan 8.210 nan 0.000 0.409 253 T N 1.513 115.955 114.554 -0.187 0.000 2.486 253 T HA -0.283 4.068 4.350 0.002 0.000 0.257 253 T C 2.126 176.695 174.700 -0.218 0.000 1.175 253 T CA 2.167 64.172 62.100 -0.158 0.000 1.207 253 T CB -0.718 68.087 68.868 -0.105 0.000 0.864 253 T HN 0.535 nan 8.240 nan 0.000 0.405 254 A N 1.623 124.302 122.820 -0.235 0.000 1.883 254 A HA -0.253 4.068 4.320 0.002 0.000 0.222 254 A C 2.267 179.434 177.584 -0.695 0.000 1.339 254 A CA 2.538 54.320 52.037 -0.425 0.000 0.692 254 A CB -1.404 17.453 19.000 -0.238 0.000 0.845 254 A HN 0.603 nan 8.150 nan 0.000 0.467 255 I N -0.907 119.451 120.570 -0.355 0.000 2.121 255 I HA -0.457 3.714 4.170 0.002 0.000 0.243 255 I C 2.827 178.862 176.117 -0.137 0.000 1.047 255 I CA 2.419 63.678 61.300 -0.068 0.000 1.308 255 I CB -0.872 37.095 38.000 -0.055 0.000 1.015 255 I HN 0.536 nan 8.210 nan 0.000 0.410 256 Q N 0.328 120.018 119.800 -0.182 0.000 2.197 256 Q HA -0.271 4.070 4.340 0.002 0.000 0.207 256 Q C 2.142 178.057 176.000 -0.143 0.000 0.984 256 Q CA 1.707 57.432 55.803 -0.130 0.000 0.869 256 Q CB -0.068 28.594 28.738 -0.127 0.000 0.906 256 Q HN 0.328 nan 8.270 nan 0.000 0.426 257 K N 0.233 120.457 120.400 -0.294 0.000 1.969 257 K HA -0.152 4.169 4.320 0.002 0.000 0.216 257 K C 1.616 178.147 176.600 -0.116 0.000 1.048 257 K CA 1.592 57.713 56.287 -0.277 0.000 0.948 257 K CB -0.623 31.560 32.500 -0.528 0.000 0.726 257 K HN 0.112 nan 8.250 nan 0.000 0.442 258 F N 1.003 120.963 119.950 0.016 0.000 2.147 258 F HA -0.180 4.349 4.527 0.002 0.000 0.301 258 F C 1.828 177.639 175.800 0.018 0.000 1.084 258 F CA 0.893 58.906 58.000 0.022 0.000 1.268 258 F CB -0.994 38.015 39.000 0.016 0.000 1.009 258 F HN -0.011 nan 8.300 nan 0.000 0.486 259 L N -0.201 121.122 121.223 0.166 0.000 2.642 259 L HA -0.148 4.193 4.340 0.002 0.000 0.236 259 L C 1.389 178.302 176.870 0.072 0.000 1.169 259 L CA 1.056 55.956 54.840 0.099 0.000 0.851 259 L CB -0.594 41.495 42.059 0.050 0.000 0.968 259 L HN 0.298 nan 8.230 nan 0.000 0.453 260 E N -1.730 118.514 120.200 0.073 0.000 2.434 260 E HA 0.053 4.404 4.350 0.002 0.000 0.207 260 E C 0.669 177.321 176.600 0.086 0.000 0.929 260 E CA -0.062 56.374 56.400 0.060 0.000 1.001 260 E CB 0.562 30.283 29.700 0.035 0.000 1.016 260 E HN 0.231 nan 8.360 nan 0.000 0.502 261 T N 0.736 115.361 114.554 0.120 0.000 2.788 261 T HA 0.053 4.404 4.350 0.002 0.000 0.287 261 T C 0.390 175.186 174.700 0.160 0.000 1.007 261 T CA -0.106 62.085 62.100 0.151 0.000 1.005 261 T CB 0.523 69.507 68.868 0.194 0.000 1.012 261 T HN -0.033 nan 8.240 nan 0.000 0.530 262 D N 0.398 120.929 120.400 0.218 0.000 2.368 262 D HA 0.227 4.868 4.640 0.002 0.000 0.218 262 D C 0.463 176.920 176.300 0.261 0.000 1.112 262 D CA 0.032 54.189 54.000 0.263 0.000 0.834 262 D CB 0.262 41.210 40.800 0.248 0.000 0.953 262 D HN 0.419 nan 8.370 nan 0.000 0.505 263 I N 2.813 123.405 120.570 0.038 0.000 2.692 263 I HA 0.036 4.207 4.170 0.002 0.000 0.284 263 I C -2.073 173.881 176.117 -0.272 0.000 1.159 263 I CA -1.396 59.621 61.300 -0.471 0.000 1.423 263 I CB 0.629 38.474 38.000 -0.257 0.000 1.380 263 I HN -0.274 nan 8.210 nan 0.000 0.580 264 P HA 0.235 nan 4.420 nan 0.000 0.285 264 P C -0.872 176.492 177.300 0.107 0.000 1.259 264 P CA -0.232 62.844 63.100 -0.041 0.000 0.794 264 P CB 1.434 33.117 31.700 -0.030 0.000 0.940 265 V N 4.940 124.933 119.914 0.132 0.000 2.531 265 V HA 0.451 4.572 4.120 0.002 0.000 0.301 265 V C -1.144 174.926 176.094 -0.040 0.000 1.034 265 V CA -0.555 61.769 62.300 0.040 0.000 0.865 265 V CB 1.398 33.198 31.823 -0.037 0.000 0.995 265 V HN 0.390 nan 8.190 nan 0.000 0.424 266 F N 4.501 124.116 119.950 -0.559 0.000 2.449 266 F HA 0.868 5.396 4.527 0.002 0.000 0.342 266 F C 0.295 175.597 175.800 -0.831 0.000 1.127 266 F CA -1.270 56.131 58.000 -0.998 0.000 0.975 266 F CB 1.698 39.652 39.000 -1.744 0.000 1.146 266 F HN 0.509 nan 8.300 nan 0.000 0.444 267 G N 6.353 114.559 108.800 -0.990 0.000 2.495 267 G HA2 0.642 4.604 3.960 0.002 0.000 0.318 267 G HA3 0.642 4.604 3.960 0.002 0.000 0.318 267 G C -1.879 172.446 174.900 -0.959 0.000 1.257 267 G CA -0.550 43.981 45.100 -0.948 0.000 0.962 267 G HN 0.405 nan 8.290 nan 0.000 0.483 268 I N 1.560 121.613 120.570 -0.862 0.000 2.418 268 I HA 0.355 4.526 4.170 0.002 0.000 0.287 268 I C 1.029 176.921 176.117 -0.375 0.000 1.008 268 I CA -0.610 60.351 61.300 -0.565 0.000 1.104 268 I CB 0.369 38.078 38.000 -0.487 0.000 1.264 268 I HN 0.885 nan 8.210 nan 0.000 0.438 269 C N 5.297 124.420 119.300 -0.295 0.000 5.333 269 C HA -0.339 4.122 4.460 0.002 0.000 0.297 269 C C 2.252 177.146 174.990 -0.159 0.000 2.206 269 C CA 1.638 60.533 59.018 -0.206 0.000 2.002 269 C CB -1.650 25.994 27.740 -0.160 0.000 3.232 269 C HN 0.825 nan 8.230 nan 0.000 0.528 270 L N 2.085 123.216 121.223 -0.155 0.000 1.971 270 L HA 0.112 4.453 4.340 0.002 0.000 0.215 270 L C 2.603 179.306 176.870 -0.279 0.000 1.072 270 L CA 3.442 58.163 54.840 -0.199 0.000 0.758 270 L CB -1.338 40.619 42.059 -0.170 0.000 0.889 270 L HN 0.898 nan 8.230 nan 0.000 0.433 271 G N -2.545 106.113 108.800 -0.237 0.000 2.501 271 G HA2 -0.361 3.600 3.960 0.002 0.000 0.220 271 G HA3 -0.361 3.600 3.960 0.002 0.000 0.220 271 G C 1.440 176.152 174.900 -0.313 0.000 1.114 271 G CA 1.091 46.028 45.100 -0.271 0.000 0.757 271 G HN 0.722 nan 8.290 nan 0.000 0.559 272 H N -0.598 118.243 119.070 -0.382 0.000 2.482 272 H HA 0.179 4.736 4.556 0.002 0.000 0.286 272 H C 2.387 177.548 175.328 -0.278 0.000 1.017 272 H CA 1.284 57.127 56.048 -0.340 0.000 1.322 272 H CB 0.059 29.619 29.762 -0.336 0.000 1.426 272 H HN 0.397 nan 8.280 nan 0.000 0.546 273 Q N 0.442 119.999 119.800 -0.406 0.000 2.020 273 Q HA -0.037 4.304 4.340 0.002 0.000 0.198 273 Q C 2.370 178.127 176.000 -0.404 0.000 0.974 273 Q CA 1.405 56.943 55.803 -0.443 0.000 0.829 273 Q CB 0.102 28.651 28.738 -0.314 0.000 0.894 273 Q HN 0.456 nan 8.270 nan 0.000 0.433 274 L N 0.498 121.480 121.223 -0.402 0.000 1.971 274 L HA -0.260 4.081 4.340 0.002 0.000 0.215 274 L C 2.489 179.173 176.870 -0.309 0.000 1.072 274 L CA 0.868 55.472 54.840 -0.392 0.000 0.758 274 L CB -0.783 40.985 42.059 -0.484 0.000 0.889 274 L HN 0.260 nan 8.230 nan 0.000 0.433 275 L N 0.375 121.426 121.223 -0.287 0.000 2.011 275 L HA -0.318 4.023 4.340 0.002 0.000 0.225 275 L C 2.707 179.451 176.870 -0.210 0.000 1.084 275 L CA 2.327 57.036 54.840 -0.218 0.000 0.791 275 L CB -0.895 41.034 42.059 -0.216 0.000 0.898 275 L HN 0.252 nan 8.230 nan 0.000 0.440 276 A N -0.674 121.978 122.820 -0.279 0.000 1.870 276 A HA -0.286 4.035 4.320 0.002 0.000 0.219 276 A C 2.249 179.715 177.584 -0.195 0.000 1.224 276 A CA 2.604 54.491 52.037 -0.250 0.000 0.650 276 A CB -1.239 17.548 19.000 -0.354 0.000 0.836 276 A HN 0.560 nan 8.150 nan 0.000 0.454 277 L N -0.888 120.200 121.223 -0.225 0.000 1.963 277 L HA -0.281 4.060 4.340 0.002 0.000 0.220 277 L C 3.064 179.836 176.870 -0.164 0.000 1.076 277 L CA 1.569 56.291 54.840 -0.197 0.000 0.772 277 L CB -0.799 41.116 42.059 -0.240 0.000 0.892 277 L HN 0.457 nan 8.230 nan 0.000 0.435 278 A N -0.607 122.108 122.820 -0.175 0.000 2.093 278 A HA -0.198 4.124 4.320 0.002 0.000 0.222 278 A C 2.245 179.768 177.584 -0.102 0.000 1.162 278 A CA 2.194 54.146 52.037 -0.142 0.000 0.655 278 A CB -0.550 18.364 19.000 -0.144 0.000 0.805 278 A HN 0.521 nan 8.150 nan 0.000 0.461 279 S N -2.371 113.270 115.700 -0.098 0.000 2.556 279 S HA 0.425 4.896 4.470 0.002 0.000 0.216 279 S C 1.354 175.918 174.600 -0.061 0.000 0.970 279 S CA 0.686 58.848 58.200 -0.063 0.000 0.912 279 S CB 0.496 63.668 63.200 -0.046 0.000 0.790 279 S HN 1.604 nan 8.310 nan 0.000 0.504 280 G N 1.244 109.995 108.800 -0.081 0.000 2.253 280 G HA2 -0.119 3.842 3.960 0.002 0.000 0.209 280 G HA3 -0.119 3.842 3.960 0.002 0.000 0.209 280 G C 0.300 175.152 174.900 -0.079 0.000 0.997 280 G CA -0.277 44.779 45.100 -0.073 0.000 0.640 280 G HN 0.830 nan 8.290 nan 0.000 0.496 281 A N 0.048 122.813 122.820 -0.091 0.000 2.366 281 A HA 0.687 5.008 4.320 0.002 0.000 0.250 281 A C 0.418 177.938 177.584 -0.107 0.000 1.099 281 A CA 0.931 52.913 52.037 -0.092 0.000 0.794 281 A CB 0.329 19.268 19.000 -0.102 0.000 1.056 281 A HN 0.447 nan 8.150 nan 0.000 0.499 282 K N -0.288 120.056 120.400 -0.092 0.000 2.203 282 K HA 0.588 4.910 4.320 0.002 0.000 0.251 282 K C -0.325 176.219 176.600 -0.094 0.000 0.944 282 K CA -0.180 56.053 56.287 -0.091 0.000 0.829 282 K CB 1.892 34.353 32.500 -0.065 0.000 1.125 282 K HN 0.806 nan 8.250 nan 0.000 0.430 283 T N -1.387 113.108 114.554 -0.098 0.000 2.841 283 T HA 0.674 5.025 4.350 0.002 0.000 0.283 283 T C -0.155 174.537 174.700 -0.013 0.000 1.000 283 T CA -0.843 61.212 62.100 -0.076 0.000 0.977 283 T CB 0.916 69.707 68.868 -0.130 0.000 0.979 283 T HN 0.314 nan 8.240 nan 0.000 0.446 284 V N 0.103 120.044 119.914 0.044 0.000 3.177 284 V HA 0.744 4.865 4.120 0.002 0.000 0.319 284 V C -0.266 175.954 176.094 0.211 0.000 1.125 284 V CA -1.351 61.001 62.300 0.085 0.000 1.029 284 V CB 1.631 33.468 31.823 0.023 0.000 1.119 284 V HN 1.122 nan 8.190 nan 0.000 0.452 285 K N 1.617 122.093 120.400 0.127 0.000 2.274 285 K HA 0.559 4.880 4.320 0.002 0.000 0.262 285 K C -0.546 175.928 176.600 -0.210 0.000 0.961 285 K CA -0.670 55.558 56.287 -0.098 0.000 0.833 285 K CB 1.482 33.904 32.500 -0.130 0.000 1.102 285 K HN 0.825 nan 8.250 nan 0.000 0.436 286 M N 3.716 123.111 119.600 -0.342 0.000 2.243 286 M HA 0.009 4.490 4.480 0.002 0.000 0.341 286 M C 1.470 177.618 176.300 -0.253 0.000 1.130 286 M CA 0.341 55.456 55.300 -0.309 0.000 1.162 286 M CB 0.925 33.265 32.600 -0.433 0.000 1.497 286 M HN 0.684 nan 8.290 nan 0.000 0.456 287 K N 2.200 122.481 120.400 -0.198 0.000 2.020 287 K HA -0.207 4.114 4.320 0.002 0.000 0.212 287 K C 1.085 177.698 176.600 0.021 0.000 1.050 287 K CA 2.372 58.614 56.287 -0.076 0.000 0.929 287 K CB 0.032 32.513 32.500 -0.033 0.000 0.714 287 K HN 0.731 nan 8.250 nan 0.000 0.443 288 F N -2.367 117.549 119.950 -0.056 0.000 2.831 288 F HA 0.444 4.972 4.527 0.002 0.000 0.334 288 F C 0.432 176.168 175.800 -0.108 0.000 1.071 288 F CA 0.093 58.067 58.000 -0.043 0.000 1.172 288 F CB 0.263 39.306 39.000 0.070 0.000 1.054 288 F HN 0.196 nan 8.300 nan 0.000 0.572 289 G N 1.231 109.781 108.800 -0.418 0.000 2.782 289 G HA2 -0.183 3.778 3.960 0.002 0.000 0.228 289 G HA3 -0.183 3.778 3.960 0.002 0.000 0.228 289 G C -1.203 173.337 174.900 -0.601 0.000 1.372 289 G CA -0.318 44.414 45.100 -0.613 0.000 0.862 289 G HN 0.809 nan 8.290 nan 0.000 0.547 290 H N 0.336 118.737 119.070 -1.114 0.000 2.646 290 H HA 0.582 5.139 4.556 0.002 0.000 0.328 290 H C -0.787 174.019 175.328 -0.870 0.000 0.998 290 H CA -0.659 54.915 56.048 -0.791 0.000 1.225 290 H CB 1.236 30.545 29.762 -0.755 0.000 1.457 290 H HN 0.642 nan 8.280 nan 0.000 0.505 291 H N 2.107 121.179 119.070 0.002 0.000 3.172 291 H HA 0.564 5.121 4.556 0.002 0.000 0.322 291 H C 0.124 175.508 175.328 0.093 0.000 1.003 291 H CA -0.587 55.480 56.048 0.033 0.000 1.466 291 H CB 1.620 31.411 29.762 0.048 0.000 1.673 291 H HN 0.969 nan 8.280 nan 0.000 0.512 292 G N 0.290 109.207 108.800 0.195 0.000 2.333 292 G HA2 0.395 4.356 3.960 0.002 0.000 0.288 292 G HA3 0.395 4.356 3.960 0.002 0.000 0.288 292 G C -0.446 174.527 174.900 0.123 0.000 1.286 292 G CA -0.271 44.933 45.100 0.174 0.000 0.865 292 G HN 0.770 nan 8.290 nan 0.000 0.506 293 G N -0.224 108.645 108.800 0.114 0.000 4.379 293 G HA2 0.431 4.392 3.960 0.002 0.000 0.290 293 G HA3 0.431 4.392 3.960 0.002 0.000 0.290 293 G C 0.277 175.223 174.900 0.077 0.000 1.065 293 G CA 0.705 45.855 45.100 0.083 0.000 0.833 293 G HN 1.104 nan 8.290 nan 0.000 0.512 294 N N -1.069 117.687 118.700 0.094 0.000 2.241 294 N HA 0.088 4.829 4.740 0.002 0.000 0.238 294 N C -0.372 175.100 175.510 -0.062 0.000 1.244 294 N CA -0.640 52.444 53.050 0.056 0.000 0.880 294 N CB -0.480 38.071 38.487 0.108 0.000 1.179 294 N HN 0.313 nan 8.380 nan 0.000 0.513 295 H N 2.465 121.412 119.070 -0.205 0.000 2.899 295 H HA 0.242 4.799 4.556 0.002 0.000 0.303 295 H C -2.233 172.818 175.328 -0.462 0.000 1.042 295 H CA -1.030 54.699 56.048 -0.532 0.000 1.479 295 H CB 0.968 30.509 29.762 -0.368 0.000 1.493 295 H HN 0.145 nan 8.280 nan 0.000 0.534 296 P HA 0.095 nan 4.420 nan 0.000 0.286 296 P C -1.098 176.168 177.300 -0.057 0.000 1.269 296 P CA -0.264 62.667 63.100 -0.281 0.000 0.787 296 P CB 1.580 33.093 31.700 -0.311 0.000 0.920 297 V N 4.158 124.114 119.914 0.070 0.000 2.686 297 V HA 0.346 4.467 4.120 0.002 0.000 0.306 297 V C 0.151 176.354 176.094 0.182 0.000 1.065 297 V CA -0.718 61.682 62.300 0.167 0.000 0.894 297 V CB 2.325 34.304 31.823 0.260 0.000 1.004 297 V HN 0.443 nan 8.190 nan 0.000 0.424 298 K N 2.346 122.850 120.400 0.174 0.000 2.130 298 K HA 0.324 4.645 4.320 0.002 0.000 0.268 298 K C -0.671 176.003 176.600 0.124 0.000 0.983 298 K CA -0.574 55.793 56.287 0.133 0.000 0.893 298 K CB 1.046 33.595 32.500 0.081 0.000 1.066 298 K HN 0.712 nan 8.250 nan 0.000 0.450 299 D N 4.442 124.869 120.400 0.046 0.000 2.524 299 D HA 0.022 4.663 4.640 0.002 0.000 0.222 299 D C 1.276 177.508 176.300 -0.115 0.000 1.142 299 D CA -0.328 53.582 54.000 -0.150 0.000 0.973 299 D CB 0.477 41.233 40.800 -0.073 0.000 1.025 299 D HN 0.382 nan 8.370 nan 0.000 0.519 300 V N 2.279 122.127 119.914 -0.110 0.000 2.357 300 V HA -0.337 3.784 4.120 0.002 0.000 0.257 300 V C 2.029 178.091 176.094 -0.053 0.000 1.082 300 V CA 1.739 64.008 62.300 -0.052 0.000 1.078 300 V CB -0.885 30.916 31.823 -0.036 0.000 0.663 300 V HN 0.407 nan 8.190 nan 0.000 0.455 301 E N 0.662 120.810 120.200 -0.086 0.000 2.038 301 E HA -0.202 4.149 4.350 0.002 0.000 0.195 301 E C 2.222 178.791 176.600 -0.051 0.000 1.000 301 E CA 1.795 58.154 56.400 -0.069 0.000 0.803 301 E CB -0.172 29.475 29.700 -0.088 0.000 0.750 301 E HN 0.704 nan 8.360 nan 0.000 0.448 302 K N -0.153 120.216 120.400 -0.052 0.000 2.379 302 K HA 0.069 4.390 4.320 0.002 0.000 0.194 302 K C 0.482 177.073 176.600 -0.016 0.000 1.031 302 K CA 0.246 56.515 56.287 -0.031 0.000 1.037 302 K CB 0.317 32.801 32.500 -0.027 0.000 0.824 302 K HN -0.030 nan 8.250 nan 0.000 0.516 303 N N 0.780 119.472 118.700 -0.015 0.000 2.747 303 N HA -0.141 4.600 4.740 0.002 0.000 0.249 303 N C -0.890 174.626 175.510 0.010 0.000 1.107 303 N CA 0.876 53.926 53.050 0.000 0.000 0.707 303 N CB -1.368 37.120 38.487 0.002 0.000 1.054 303 N HN 0.204 nan 8.380 nan 0.000 0.555 304 V N -3.355 116.567 119.914 0.014 0.000 2.815 304 V HA 0.877 4.999 4.120 0.002 0.000 0.314 304 V C 0.498 176.617 176.094 0.042 0.000 1.064 304 V CA -0.873 61.442 62.300 0.025 0.000 0.952 304 V CB 2.368 34.203 31.823 0.021 0.000 1.020 304 V HN -0.075 nan 8.190 nan 0.000 0.439 305 V N 4.686 124.626 119.914 0.043 0.000 2.532 305 V HA 0.589 4.710 4.120 0.002 0.000 0.295 305 V C 0.182 176.309 176.094 0.055 0.000 1.041 305 V CA -0.419 61.913 62.300 0.053 0.000 0.926 305 V CB 1.473 33.319 31.823 0.039 0.000 0.992 305 V HN 1.001 nan 8.190 nan 0.000 0.457 306 M N 4.969 124.614 119.600 0.075 0.000 2.393 306 M HA 0.623 5.105 4.480 0.002 0.000 0.316 306 M C -1.299 175.037 176.300 0.060 0.000 1.087 306 M CA -0.734 54.610 55.300 0.073 0.000 0.937 306 M CB 2.098 34.752 32.600 0.091 0.000 1.668 306 M HN 0.199 nan 8.290 nan 0.000 0.438 307 I N 3.514 124.111 120.570 0.044 0.000 2.301 307 I HA 0.326 4.497 4.170 0.002 0.000 0.292 307 I C 0.502 176.657 176.117 0.062 0.000 1.046 307 I CA 0.070 61.386 61.300 0.027 0.000 1.282 307 I CB 0.343 38.355 38.000 0.020 0.000 1.409 307 I HN 0.863 nan 8.210 nan 0.000 0.484 308 T N 2.721 117.322 114.554 0.079 0.000 2.927 308 T HA 0.874 5.225 4.350 0.002 0.000 0.286 308 T C -0.194 174.561 174.700 0.091 0.000 1.040 308 T CA -0.940 61.231 62.100 0.119 0.000 1.010 308 T CB 2.224 71.204 68.868 0.186 0.000 1.177 308 T HN 0.564 nan 8.240 nan 0.000 0.546 309 A N 1.468 124.347 122.820 0.098 0.000 2.290 309 A HA 0.667 4.988 4.320 0.002 0.000 0.310 309 A C -0.287 177.279 177.584 -0.031 0.000 1.202 309 A CA -0.728 51.339 52.037 0.050 0.000 0.837 309 A CB 0.548 19.589 19.000 0.068 0.000 1.139 309 A HN 0.683 nan 8.150 nan 0.000 0.509 310 Q N 1.456 121.215 119.800 -0.069 0.000 2.337 310 Q HA 0.395 4.736 4.340 0.002 0.000 0.270 310 Q C -1.552 174.349 176.000 -0.165 0.000 1.043 310 Q CA -0.468 55.264 55.803 -0.118 0.000 0.794 310 Q CB 1.910 30.593 28.738 -0.092 0.000 1.281 310 Q HN 0.775 nan 8.270 nan 0.000 0.446 311 N N 1.713 120.256 118.700 -0.261 0.000 2.752 311 N HA 0.229 4.970 4.740 0.002 0.000 0.260 311 N C -1.334 174.092 175.510 -0.139 0.000 1.562 311 N CA -0.574 52.346 53.050 -0.215 0.000 0.788 311 N CB 0.557 38.937 38.487 -0.180 0.000 1.192 311 N HN 0.601 nan 8.380 nan 0.000 0.503 312 H N -3.245 115.576 119.070 -0.415 0.000 2.980 312 H HA 0.732 5.289 4.556 0.002 0.000 0.367 312 H C 0.323 175.399 175.328 -0.420 0.000 1.206 312 H CA -1.262 54.596 56.048 -0.317 0.000 1.126 312 H CB 1.511 31.137 29.762 -0.226 0.000 1.838 312 H HN 0.093 nan 8.280 nan 0.000 0.552 313 G N 0.358 109.009 108.800 -0.248 0.000 2.833 313 G HA2 0.218 4.180 3.960 0.002 0.000 0.214 313 G HA3 0.218 4.180 3.960 0.002 0.000 0.214 313 G C -0.656 173.835 174.900 -0.683 0.000 1.075 313 G CA -0.082 44.731 45.100 -0.478 0.000 0.799 313 G HN 0.355 nan 8.290 nan 0.000 0.541 314 F N -0.003 119.896 119.950 -0.085 0.000 2.598 314 F HA 0.824 5.352 4.527 0.002 0.000 0.327 314 F C 0.389 176.167 175.800 -0.037 0.000 1.057 314 F CA -0.901 57.052 58.000 -0.078 0.000 0.957 314 F CB 2.220 41.167 39.000 -0.089 0.000 1.278 314 F HN 0.118 nan 8.300 nan 0.000 0.484 315 A N 0.090 122.988 122.820 0.129 0.000 2.524 315 A HA 0.875 5.196 4.320 0.002 0.000 0.289 315 A C -1.808 175.771 177.584 -0.008 0.000 1.248 315 A CA -0.772 51.285 52.037 0.032 0.000 0.712 315 A CB 1.216 20.211 19.000 -0.009 0.000 1.312 315 A HN 0.450 nan 8.150 nan 0.000 0.441 316 V N 1.687 121.581 119.914 -0.034 0.000 2.398 316 V HA 0.334 4.456 4.120 0.002 0.000 0.286 316 V C -0.619 175.456 176.094 -0.032 0.000 1.026 316 V CA -0.445 61.811 62.300 -0.075 0.000 0.868 316 V CB 1.367 33.095 31.823 -0.157 0.000 0.982 316 V HN 0.854 nan 8.190 nan 0.000 0.443 317 D N 3.084 123.462 120.400 -0.036 0.000 2.371 317 D HA 0.041 4.683 4.640 0.002 0.000 0.256 317 D C 1.081 177.374 176.300 -0.011 0.000 1.193 317 D CA 0.234 54.224 54.000 -0.018 0.000 0.881 317 D CB 1.244 42.032 40.800 -0.020 0.000 1.143 317 D HN 0.747 nan 8.370 nan 0.000 0.473 318 E N 3.253 123.457 120.200 0.007 0.000 2.106 318 E HA -0.206 4.146 4.350 0.002 0.000 0.192 318 E C 1.657 178.263 176.600 0.010 0.000 0.984 318 E CA 0.934 57.344 56.400 0.017 0.000 0.806 318 E CB 0.051 29.771 29.700 0.033 0.000 0.750 318 E HN 0.589 nan 8.360 nan 0.000 0.458 319 A N 0.666 123.490 122.820 0.006 0.000 1.940 319 A HA -0.159 4.162 4.320 0.002 0.000 0.219 319 A C 2.176 179.759 177.584 -0.003 0.000 1.176 319 A CA 1.920 53.959 52.037 0.003 0.000 0.631 319 A CB -0.912 18.089 19.000 0.002 0.000 0.814 319 A HN 0.410 nan 8.150 nan 0.000 0.446 320 T N -1.841 112.707 114.554 -0.011 0.000 3.341 320 T HA 0.544 4.895 4.350 0.002 0.000 0.234 320 T C -0.216 174.471 174.700 -0.022 0.000 0.890 320 T CA -0.451 61.638 62.100 -0.019 0.000 0.952 320 T CB -0.782 68.069 68.868 -0.028 0.000 1.146 320 T HN 0.001 nan 8.240 nan 0.000 0.591 321 L N 2.888 124.104 121.223 -0.011 0.000 2.325 321 L HA 0.604 4.946 4.340 0.002 0.000 0.279 321 L C -2.129 174.737 176.870 -0.007 0.000 1.054 321 L CA -2.081 52.753 54.840 -0.009 0.000 0.804 321 L CB 1.239 43.302 42.059 0.006 0.000 1.200 321 L HN 0.203 nan 8.230 nan 0.000 0.436 322 P HA 0.277 nan 4.420 nan 0.000 0.290 322 P C 0.046 177.350 177.300 0.008 0.000 1.276 322 P CA -0.534 62.563 63.100 -0.005 0.000 0.808 322 P CB 1.418 33.112 31.700 -0.011 0.000 0.966 323 A N 4.197 127.022 122.820 0.008 0.000 1.954 323 A HA -0.283 4.038 4.320 0.002 0.000 0.222 323 A C 1.523 179.121 177.584 0.023 0.000 1.199 323 A CA 2.364 54.409 52.037 0.014 0.000 0.657 323 A CB -1.741 17.265 19.000 0.010 0.000 0.823 323 A HN 0.823 nan 8.150 nan 0.000 0.463 324 N N -1.135 117.579 118.700 0.024 0.000 2.551 324 N HA 0.170 4.911 4.740 0.002 0.000 0.199 324 N C -0.183 175.362 175.510 0.058 0.000 1.277 324 N CA -0.039 53.035 53.050 0.038 0.000 0.870 324 N CB -0.175 38.333 38.487 0.035 0.000 1.028 324 N HN 0.445 nan 8.380 nan 0.000 0.452 325 L N 1.762 123.016 121.223 0.053 0.000 2.377 325 L HA 0.326 4.668 4.340 0.002 0.000 0.270 325 L C -0.416 176.503 176.870 0.080 0.000 0.991 325 L CA -0.909 53.974 54.840 0.071 0.000 0.851 325 L CB 1.511 43.594 42.059 0.041 0.000 1.218 325 L HN 0.292 nan 8.230 nan 0.000 0.420 326 R N 3.296 123.866 120.500 0.117 0.000 2.349 326 R HA 0.505 4.846 4.340 0.002 0.000 0.299 326 R C -1.150 175.236 176.300 0.144 0.000 1.027 326 R CA -0.560 55.606 56.100 0.109 0.000 0.958 326 R CB 1.631 31.982 30.300 0.084 0.000 1.047 326 R HN 0.284 nan 8.270 nan 0.000 0.468 327 V N 4.725 124.706 119.914 0.111 0.000 2.415 327 V HA 0.024 4.145 4.120 0.002 0.000 0.267 327 V C 1.378 177.547 176.094 0.124 0.000 1.042 327 V CA 0.465 62.841 62.300 0.127 0.000 1.000 327 V CB 0.830 32.707 31.823 0.090 0.000 1.015 327 V HN 1.090 nan 8.190 nan 0.000 0.478 328 T N 0.956 115.628 114.554 0.196 0.000 3.014 328 T HA 0.208 4.560 4.350 0.002 0.000 0.250 328 T C 0.384 174.961 174.700 -0.204 0.000 1.060 328 T CA 0.293 62.445 62.100 0.087 0.000 1.040 328 T CB 0.056 69.101 68.868 0.296 0.000 0.971 328 T HN 0.674 nan 8.240 nan 0.000 0.497 329 H N -0.312 118.862 119.070 0.173 0.000 3.079 329 H HA 0.713 5.270 4.556 0.002 0.000 0.356 329 H C -1.273 174.129 175.328 0.124 0.000 1.221 329 H CA -0.897 55.257 56.048 0.177 0.000 1.185 329 H CB 1.671 31.619 29.762 0.310 0.000 1.882 329 H HN 0.057 nan 8.280 nan 0.000 0.543 330 K N 0.651 121.191 120.400 0.233 0.000 2.498 330 K HA 0.455 4.776 4.320 0.002 0.000 0.254 330 K C -0.740 175.958 176.600 0.163 0.000 0.933 330 K CA -0.927 55.457 56.287 0.162 0.000 0.806 330 K CB 2.902 35.476 32.500 0.123 0.000 1.301 330 K HN 0.488 nan 8.250 nan 0.000 0.432 331 S N 2.308 118.109 115.700 0.168 0.000 2.510 331 S HA 0.076 4.547 4.470 0.002 0.000 0.279 331 S C 0.868 175.581 174.600 0.189 0.000 1.284 331 S CA -0.521 57.811 58.200 0.220 0.000 1.059 331 S CB 0.262 63.687 63.200 0.375 0.000 0.901 331 S HN 0.489 nan 8.310 nan 0.000 0.491 332 L N 5.792 127.087 121.223 0.120 0.000 2.552 332 L HA 0.222 4.564 4.340 0.002 0.000 0.227 332 L C 1.407 178.416 176.870 0.232 0.000 1.146 332 L CA 0.996 55.905 54.840 0.115 0.000 0.858 332 L CB -1.077 41.021 42.059 0.065 0.000 0.969 332 L HN 0.688 nan 8.230 nan 0.000 0.451 333 F N 0.453 120.362 119.950 -0.068 0.000 2.179 333 F HA -0.047 4.481 4.527 0.002 0.000 0.292 333 F C 1.712 177.505 175.800 -0.012 0.000 1.089 333 F CA 1.167 59.081 58.000 -0.143 0.000 1.295 333 F CB -0.305 38.421 39.000 -0.456 0.000 1.041 333 F HN 0.348 nan 8.300 nan 0.000 0.487 334 D N -2.946 117.629 120.400 0.292 0.000 2.556 334 D HA 0.209 4.851 4.640 0.002 0.000 0.237 334 D C 1.381 177.782 176.300 0.168 0.000 1.296 334 D CA 0.560 54.680 54.000 0.201 0.000 0.807 334 D CB -0.285 40.642 40.800 0.211 0.000 1.084 334 D HN 0.245 nan 8.370 nan 0.000 0.510 335 G N 0.910 109.813 108.800 0.172 0.000 2.187 335 G HA2 -0.313 3.648 3.960 0.002 0.000 0.261 335 G HA3 -0.313 3.648 3.960 0.002 0.000 0.261 335 G C 0.598 175.573 174.900 0.126 0.000 1.000 335 G CA 0.966 46.144 45.100 0.131 0.000 0.718 335 G HN 0.852 nan 8.290 nan 0.000 0.519 336 T N -2.054 112.598 114.554 0.164 0.000 2.766 336 T HA 0.602 4.953 4.350 0.002 0.000 0.295 336 T C 0.673 175.441 174.700 0.114 0.000 1.024 336 T CA -0.514 61.667 62.100 0.134 0.000 1.018 336 T CB 1.911 70.872 68.868 0.155 0.000 1.002 336 T HN 0.805 nan 8.240 nan 0.000 0.532 337 L N 1.592 122.863 121.223 0.080 0.000 2.439 337 L HA 0.282 4.623 4.340 0.002 0.000 0.269 337 L C 0.970 177.855 176.870 0.025 0.000 1.179 337 L CA 0.552 55.440 54.840 0.081 0.000 0.828 337 L CB 0.428 42.539 42.059 0.087 0.000 1.106 337 L HN 0.792 nan 8.230 nan 0.000 0.467 338 Q N 2.711 122.519 119.800 0.013 0.000 2.237 338 Q HA 0.355 4.696 4.340 0.002 0.000 0.254 338 Q C 0.021 175.817 176.000 -0.340 0.000 0.771 338 Q CA 0.541 56.196 55.803 -0.246 0.000 0.958 338 Q CB 1.499 30.138 28.738 -0.164 0.000 1.202 338 Q HN 0.811 nan 8.270 nan 0.000 0.492 339 G N 1.445 110.324 108.800 0.132 0.000 2.733 339 G HA2 0.666 4.627 3.960 0.002 0.000 0.297 339 G HA3 0.666 4.627 3.960 0.002 0.000 0.297 339 G C -1.037 174.113 174.900 0.417 0.000 1.422 339 G CA -0.521 44.770 45.100 0.319 0.000 0.942 339 G HN 0.080 nan 8.290 nan 0.000 0.510 340 I N -1.394 119.423 120.570 0.412 0.000 2.994 340 I HA 0.700 4.871 4.170 0.002 0.000 0.306 340 I C -1.754 174.579 176.117 0.360 0.000 1.195 340 I CA -1.177 60.319 61.300 0.328 0.000 1.001 340 I CB 2.966 41.094 38.000 0.213 0.000 1.244 340 I HN 0.512 nan 8.210 nan 0.000 0.437 341 H N 3.129 122.351 119.070 0.253 0.000 2.856 341 H HA 0.480 5.037 4.556 0.002 0.000 0.355 341 H C -1.073 174.350 175.328 0.157 0.000 1.079 341 H CA -0.716 55.486 56.048 0.257 0.000 1.240 341 H CB 2.332 32.225 29.762 0.219 0.000 1.701 341 H HN 0.520 nan 8.280 nan 0.000 0.527 342 R N 1.891 122.684 120.500 0.488 0.000 2.449 342 R HA 0.024 4.365 4.340 0.002 0.000 0.296 342 R C 1.349 177.802 176.300 0.255 0.000 1.047 342 R CA 0.460 56.736 56.100 0.294 0.000 1.018 342 R CB 0.428 30.860 30.300 0.221 0.000 0.962 342 R HN 0.848 nan 8.270 nan 0.000 0.428 343 T N -1.433 113.193 114.554 0.121 0.000 2.777 343 T HA -0.156 4.195 4.350 0.002 0.000 0.266 343 T C 1.043 175.768 174.700 0.041 0.000 1.040 343 T CA 1.445 63.571 62.100 0.044 0.000 1.141 343 T CB 0.017 68.904 68.868 0.032 0.000 0.868 343 T HN 0.634 nan 8.240 nan 0.000 0.444 344 D N 0.600 121.041 120.400 0.068 0.000 2.354 344 D HA 0.084 4.725 4.640 0.002 0.000 0.209 344 D C 0.742 177.096 176.300 0.089 0.000 1.015 344 D CA 0.136 54.174 54.000 0.064 0.000 0.867 344 D CB 0.238 41.070 40.800 0.053 0.000 0.933 344 D HN 0.348 nan 8.370 nan 0.000 0.520 345 K N 0.380 120.859 120.400 0.132 0.000 2.466 345 K HA 0.358 4.680 4.320 0.002 0.000 0.260 345 K C -2.785 173.948 176.600 0.223 0.000 1.011 345 K CA -1.789 54.589 56.287 0.151 0.000 0.871 345 K CB 2.263 34.839 32.500 0.126 0.000 1.404 345 K HN -0.232 nan 8.250 nan 0.000 0.450 346 P HA 0.214 nan 4.420 nan 0.000 0.220 346 P C -1.340 176.063 177.300 0.173 0.000 1.806 346 P CA -0.089 63.127 63.100 0.193 0.000 0.976 346 P CB -0.041 31.733 31.700 0.124 0.000 1.952 347 A N 2.187 125.125 122.820 0.196 0.000 2.455 347 A HA 0.849 5.170 4.320 0.002 0.000 0.300 347 A C -1.127 176.496 177.584 0.064 0.000 1.040 347 A CA -0.674 51.450 52.037 0.145 0.000 0.697 347 A CB 1.419 20.474 19.000 0.092 0.000 1.265 347 A HN 0.294 nan 8.150 nan 0.000 0.407 348 F N 0.080 119.872 119.950 -0.264 0.000 2.703 348 F HA 0.793 5.321 4.527 0.002 0.000 0.308 348 F C -0.461 175.365 175.800 0.044 0.000 1.126 348 F CA -0.284 57.574 58.000 -0.236 0.000 0.959 348 F CB 1.210 39.849 39.000 -0.601 0.000 1.297 348 F HN 0.900 nan 8.300 nan 0.000 0.441 349 S N 1.610 117.265 115.700 -0.076 0.000 2.618 349 S HA 0.823 5.294 4.470 0.002 0.000 0.277 349 S C -1.939 172.714 174.600 0.088 0.000 1.138 349 S CA -0.724 57.400 58.200 -0.127 0.000 0.844 349 S CB 2.457 65.642 63.200 -0.025 0.000 1.127 349 S HN 1.024 nan 8.310 nan 0.000 0.474 350 F N 1.396 121.152 119.950 -0.323 0.000 2.518 350 F HA 0.547 5.075 4.527 0.002 0.000 0.323 350 F C 1.001 176.383 175.800 -0.696 0.000 1.129 350 F CA -0.877 56.837 58.000 -0.475 0.000 0.920 350 F CB 2.420 41.266 39.000 -0.255 0.000 1.160 350 F HN 0.793 nan 8.300 nan 0.000 0.440 351 Q N 3.916 122.735 119.800 -1.635 0.000 2.079 351 Q HA 0.164 4.505 4.340 0.002 0.000 0.200 351 Q C 1.071 176.509 176.000 -0.936 0.000 0.974 351 Q CA 1.599 56.633 55.803 -1.281 0.000 0.840 351 Q CB -0.472 27.599 28.738 -1.113 0.000 0.898 351 Q HN 0.854 nan 8.270 nan 0.000 0.430 352 G N -0.931 107.074 108.800 -1.326 0.000 2.611 352 G HA2 0.164 4.125 3.960 0.002 0.000 0.273 352 G HA3 0.164 4.125 3.960 0.002 0.000 0.273 352 G C -1.032 173.950 174.900 0.136 0.000 1.305 352 G CA -0.469 44.349 45.100 -0.470 0.000 1.010 352 G HN 0.479 nan 8.290 nan 0.000 0.509 353 H N 0.367 119.492 119.070 0.093 0.000 2.504 353 H HA 0.255 4.812 4.556 0.002 0.000 0.322 353 H C -2.017 173.458 175.328 0.244 0.000 1.055 353 H CA -1.495 54.651 56.048 0.163 0.000 1.231 353 H CB 1.774 31.600 29.762 0.107 0.000 1.417 353 H HN 0.191 nan 8.280 nan 0.000 0.472 354 P HA 0.083 nan 4.420 nan 0.000 0.272 354 P C -0.411 177.002 177.300 0.188 0.000 1.223 354 P CA 0.106 63.401 63.100 0.324 0.000 0.784 354 P CB 1.137 33.180 31.700 0.572 0.000 0.923 355 E N 0.030 120.284 120.200 0.090 0.000 2.343 355 E HA 0.565 4.916 4.350 0.002 0.000 0.278 355 E C -1.303 175.277 176.600 -0.032 0.000 0.910 355 E CA -0.976 55.441 56.400 0.027 0.000 0.757 355 E CB 2.116 31.852 29.700 0.060 0.000 1.218 355 E HN 0.405 nan 8.360 nan 0.000 0.435 356 A N 1.610 124.400 122.820 -0.049 0.000 2.363 356 A HA 0.271 4.592 4.320 0.002 0.000 0.270 356 A C 0.762 178.351 177.584 0.008 0.000 1.121 356 A CA 0.335 52.344 52.037 -0.046 0.000 0.800 356 A CB 1.106 20.079 19.000 -0.045 0.000 1.052 356 A HN 0.549 nan 8.150 nan 0.000 0.493 357 S N 1.951 117.654 115.700 0.006 0.000 2.506 357 S HA 0.210 4.681 4.470 0.002 0.000 0.230 357 S C -0.538 174.083 174.600 0.035 0.000 1.066 357 S CA 0.333 58.549 58.200 0.026 0.000 0.940 357 S CB -1.029 62.182 63.200 0.019 0.000 0.818 357 S HN 0.771 nan 8.310 nan 0.000 0.518 364 A N 1.359 124.263 122.820 0.139 0.000 1.859 364 A HA 0.051 4.372 4.320 0.002 0.000 0.217 364 A C 0.181 177.859 177.584 0.158 0.000 1.198 364 A CA 2.463 54.579 52.037 0.132 0.000 0.629 364 A CB -1.767 17.265 19.000 0.053 0.000 0.830 364 A HN 0.434 nan 8.150 nan 0.000 0.446 365 P HA -0.226 nan 4.420 nan 0.000 0.214 365 P C 1.641 179.006 177.300 0.108 0.000 1.172 365 P CA 1.386 64.529 63.100 0.071 0.000 0.925 365 P CB -0.365 31.362 31.700 0.046 0.000 0.793 366 L N -2.201 119.097 121.223 0.124 0.000 1.941 366 L HA -0.239 4.103 4.340 0.002 0.000 0.224 366 L C 2.701 179.585 176.870 0.024 0.000 1.081 366 L CA 1.817 56.749 54.840 0.152 0.000 0.784 366 L CB -1.454 40.676 42.059 0.120 0.000 0.894 366 L HN -0.141 nan 8.230 nan 0.000 0.436 367 F N 0.407 120.346 119.950 -0.019 0.000 2.141 367 F HA -0.338 4.190 4.527 0.002 0.000 0.300 367 F C 2.426 178.256 175.800 0.050 0.000 1.079 367 F CA 1.927 59.940 58.000 0.022 0.000 1.264 367 F CB -0.412 38.643 39.000 0.092 0.000 1.011 367 F HN 0.249 nan 8.300 nan 0.000 0.487 368 D N -1.940 118.600 120.400 0.232 0.000 2.149 368 D HA -0.162 4.479 4.640 0.002 0.000 0.201 368 D C 2.121 178.478 176.300 0.095 0.000 0.972 368 D CA 1.154 55.235 54.000 0.134 0.000 0.835 368 D CB -0.539 40.319 40.800 0.096 0.000 0.966 368 D HN 0.277 nan 8.370 nan 0.000 0.476 369 H N 0.829 119.854 119.070 -0.075 0.000 2.290 369 H HA -0.181 4.377 4.556 0.002 0.000 0.298 369 H C 1.906 177.138 175.328 -0.159 0.000 1.087 369 H CA 1.269 57.201 56.048 -0.194 0.000 1.291 369 H CB -0.881 28.620 29.762 -0.434 0.000 1.369 369 H HN 0.022 nan 8.280 nan 0.000 0.492 370 F N 1.413 121.133 119.950 -0.383 0.000 2.032 370 F HA -0.285 4.243 4.527 0.002 0.000 0.297 370 F C 2.520 178.142 175.800 -0.297 0.000 1.125 370 F CA 1.773 59.525 58.000 -0.413 0.000 1.202 370 F CB -1.054 37.677 39.000 -0.448 0.000 0.958 370 F HN 0.188 nan 8.300 nan 0.000 0.491 371 I N 1.010 121.376 120.570 -0.340 0.000 2.151 371 I HA -0.312 3.859 4.170 0.002 0.000 0.243 371 I C 2.511 178.398 176.117 -0.383 0.000 1.080 371 I CA 2.064 63.039 61.300 -0.541 0.000 1.339 371 I CB -1.774 36.006 38.000 -0.365 0.000 1.039 371 I HN 0.442 nan 8.210 nan 0.000 0.409 372 E N 1.002 121.107 120.200 -0.157 0.000 2.331 372 E HA -0.215 4.136 4.350 0.002 0.000 0.199 372 E C 2.152 178.718 176.600 -0.057 0.000 1.008 372 E CA 1.012 57.375 56.400 -0.060 0.000 0.843 372 E CB -0.104 29.615 29.700 0.033 0.000 0.761 372 E HN 0.521 nan 8.360 nan 0.000 0.507 373 L N 0.303 121.441 121.223 -0.142 0.000 2.200 373 L HA 0.023 4.364 4.340 0.002 0.000 0.200 373 L C 2.597 179.380 176.870 -0.146 0.000 1.072 373 L CA 0.378 55.149 54.840 -0.115 0.000 0.787 373 L CB -0.204 41.745 42.059 -0.184 0.000 0.957 373 L HN 0.214 nan 8.230 nan 0.000 0.459 374 I N 0.089 120.435 120.570 -0.372 0.000 2.335 374 I HA -0.317 3.855 4.170 0.002 0.000 0.251 374 I C 2.252 178.272 176.117 -0.162 0.000 1.129 374 I CA 1.423 62.492 61.300 -0.383 0.000 1.402 374 I CB -0.276 37.263 38.000 -0.770 0.000 1.069 374 I HN 0.390 nan 8.210 nan 0.000 0.424 375 E N 0.755 120.836 120.200 -0.198 0.000 2.006 375 E HA -0.278 4.073 4.350 0.002 0.000 0.192 375 E C 2.195 178.822 176.600 0.046 0.000 0.993 375 E CA 1.226 57.603 56.400 -0.038 0.000 0.808 375 E CB -0.182 29.496 29.700 -0.037 0.000 0.764 375 E HN 0.473 nan 8.360 nan 0.000 0.449 376 Q N 0.055 119.877 119.800 0.037 0.000 2.376 376 Q HA -0.258 4.083 4.340 0.002 0.000 0.211 376 Q C 1.785 177.840 176.000 0.093 0.000 0.986 376 Q CA 1.442 57.279 55.803 0.058 0.000 0.886 376 Q CB -0.260 28.512 28.738 0.058 0.000 0.927 376 Q HN 0.475 nan 8.270 nan 0.000 0.457 377 Y N 0.501 120.789 120.300 -0.019 0.000 2.365 377 Y HA 0.054 4.606 4.550 0.002 0.000 0.293 377 Y C 1.985 177.893 175.900 0.013 0.000 1.119 377 Y CA 1.083 59.181 58.100 -0.003 0.000 1.203 377 Y CB 0.246 38.694 38.460 -0.020 0.000 1.026 377 Y HN -0.004 nan 8.280 nan 0.000 0.549 378 R N 0.007 120.536 120.500 0.047 0.000 2.127 378 R HA -0.034 4.307 4.340 0.002 0.000 0.217 378 R C 2.129 178.408 176.300 -0.034 0.000 1.074 378 R CA 0.824 56.921 56.100 -0.004 0.000 0.991 378 R CB -0.091 30.293 30.300 0.139 0.000 0.895 378 R HN 0.137 nan 8.270 nan 0.000 0.450 379 K N 0.056 120.454 120.400 -0.003 0.000 2.360 379 K HA -0.064 4.258 4.320 0.002 0.000 0.201 379 K C 0.102 176.679 176.600 -0.038 0.000 1.046 379 K CA 0.972 57.256 56.287 -0.005 0.000 0.940 379 K CB 0.198 32.706 32.500 0.012 0.000 0.748 379 K HN 0.055 nan 8.250 nan 0.000 0.465 380 T N 0.000 114.500 114.554 -0.089 0.000 3.816 380 T HA 0.000 4.351 4.350 0.002 0.000 0.228 380 T CA 0.000 62.025 62.100 -0.126 0.000 1.349 380 T CB 0.000 68.793 68.868 -0.125 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658