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 1ifh_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFSFS SYGMSWVRQT PDKRLEWVAT DATA SEQUENCE INGGGYTYYP DSVKGRFTIS RDNAKNTLYL QLKSEDSAMY YcARRERYDF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.415 56.400 0.025 0.000 0.976 1 E CB 0.000 29.723 29.700 0.038 0.000 0.812 2 V N 2.824 122.706 119.914 -0.053 0.000 2.498 2 V HA 0.263 1.826 4.120 -4.261 0.000 0.279 2 V C -0.062 176.050 176.094 0.030 0.000 1.048 2 V CA -0.037 62.214 62.300 -0.082 0.000 0.967 2 V CB 1.110 32.549 31.823 -0.640 0.000 0.988 2 V HN 0.616 nan 8.190 nan 0.000 0.473 3 Q N 5.085 124.949 119.800 0.106 0.000 2.304 3 Q HA 0.622 2.405 4.340 -4.261 0.000 0.270 3 Q C -1.541 174.535 176.000 0.127 0.000 1.035 3 Q CA -0.571 55.293 55.803 0.100 0.000 0.781 3 Q CB 2.741 31.518 28.738 0.065 0.000 1.261 3 Q HN 0.633 nan 8.270 nan 0.000 0.444 4 L N 2.637 123.935 121.223 0.125 0.000 2.457 4 L HA 0.548 2.331 4.340 -4.261 0.000 0.266 4 L C -0.833 176.091 176.870 0.090 0.000 0.979 4 L CA -0.779 54.131 54.840 0.116 0.000 0.857 4 L CB 1.778 43.918 42.059 0.136 0.000 1.213 4 L HN 0.236 nan 8.230 nan 0.000 0.418 5 V N 1.944 121.893 119.914 0.058 0.000 2.495 5 V HA 0.468 2.031 4.120 -4.261 0.000 0.298 5 V C -0.217 175.915 176.094 0.063 0.000 1.031 5 V CA -0.636 61.699 62.300 0.059 0.000 0.871 5 V CB 2.083 33.930 31.823 0.040 0.000 0.988 5 V HN 0.611 nan 8.190 nan 0.000 0.432 6 E N 1.860 122.114 120.200 0.089 0.000 2.232 6 E HA 0.847 2.640 4.350 -4.261 0.000 0.265 6 E C -0.638 176.025 176.600 0.106 0.000 1.001 6 E CA -0.425 56.060 56.400 0.143 0.000 0.870 6 E CB 1.821 31.657 29.700 0.227 0.000 1.175 6 E HN 0.632 nan 8.360 nan 0.000 0.407 7 S N -1.102 114.667 115.700 0.115 0.000 2.596 7 S HA 0.665 2.578 4.470 -4.261 0.000 0.270 7 S C 0.260 174.887 174.600 0.046 0.000 1.155 7 S CA -0.214 58.025 58.200 0.064 0.000 0.827 7 S CB 1.696 64.928 63.200 0.053 0.000 1.130 7 S HN 0.798 nan 8.310 nan 0.000 0.467 8 G N 0.520 109.326 108.800 0.010 0.000 2.376 8 G HA2 -0.113 1.290 3.960 -4.261 0.000 0.208 8 G HA3 -0.113 1.290 3.960 -4.261 0.000 0.208 8 G C 0.556 175.424 174.900 -0.054 0.000 1.032 8 G CA 0.035 45.120 45.100 -0.025 0.000 0.641 8 G HN 1.341 nan 8.290 nan 0.000 0.503 9 G N 0.359 109.129 108.800 -0.050 0.000 2.391 9 G HA2 0.444 1.847 3.960 -4.261 0.000 0.234 9 G HA3 0.444 1.847 3.960 -4.261 0.000 0.234 9 G C -0.234 174.644 174.900 -0.037 0.000 1.284 9 G CA 1.552 46.618 45.100 -0.057 0.000 0.873 9 G HN 0.721 nan 8.290 nan 0.000 0.549 10 D N -0.776 119.603 120.400 -0.035 0.000 2.809 10 D HA 0.219 2.302 4.640 -4.261 0.000 0.336 10 D C -1.190 175.113 176.300 0.005 0.000 1.367 10 D CA -0.746 53.244 54.000 -0.017 0.000 0.815 10 D CB 0.606 41.390 40.800 -0.028 0.000 1.381 10 D HN 0.242 nan 8.370 nan 0.000 0.471 11 L N 1.615 122.854 121.223 0.027 0.000 2.292 11 L HA 0.640 2.423 4.340 -4.261 0.000 0.284 11 L C -0.773 176.120 176.870 0.039 0.000 1.065 11 L CA -0.344 54.538 54.840 0.071 0.000 0.806 11 L CB 0.868 42.998 42.059 0.119 0.000 1.175 11 L HN 0.320 nan 8.230 nan 0.000 0.431 12 V N 4.223 124.158 119.914 0.036 0.000 2.925 12 V HA 0.420 1.983 4.120 -4.261 0.000 0.311 12 V C -0.220 175.881 176.094 0.010 0.000 1.104 12 V CA -1.301 60.999 62.300 -0.000 0.000 0.954 12 V CB 2.261 34.060 31.823 -0.039 0.000 1.022 12 V HN 0.712 nan 8.190 nan 0.000 0.427 13 K N 2.962 123.359 120.400 -0.005 0.000 2.270 13 K HA 0.420 2.183 4.320 -4.261 0.000 0.276 13 K C -2.700 173.889 176.600 -0.018 0.000 1.023 13 K CA -1.353 54.927 56.287 -0.011 0.000 0.955 13 K CB 0.873 33.364 32.500 -0.015 0.000 0.975 13 K HN 0.345 nan 8.250 nan 0.000 0.471 14 P HA -0.029 nan 4.420 nan 0.000 0.269 14 P C 0.504 177.793 177.300 -0.019 0.000 1.215 14 P CA 0.551 63.643 63.100 -0.013 0.000 0.780 14 P CB 0.246 31.940 31.700 -0.010 0.000 0.898 15 G N 1.013 109.802 108.800 -0.018 0.000 2.225 15 G HA2 -0.156 1.248 3.960 -4.261 0.000 0.267 15 G HA3 -0.156 1.248 3.960 -4.261 0.000 0.267 15 G C 0.542 175.421 174.900 -0.035 0.000 1.024 15 G CA 0.151 45.237 45.100 -0.023 0.000 0.784 15 G HN 0.901 nan 8.290 nan 0.000 0.507 16 G N -1.218 107.554 108.800 -0.047 0.000 2.782 16 G HA2 0.839 2.242 3.960 -4.261 0.000 0.201 16 G HA3 0.839 2.242 3.960 -4.261 0.000 0.201 16 G C -0.144 174.703 174.900 -0.088 0.000 1.374 16 G CA 0.361 45.425 45.100 -0.059 0.000 1.039 16 G HN 1.190 nan 8.290 nan 0.000 0.576 17 S N -1.423 114.214 115.700 -0.105 0.000 2.537 17 S HA 0.666 2.579 4.470 -4.261 0.000 0.270 17 S C -1.523 172.983 174.600 -0.157 0.000 1.142 17 S CA -0.392 57.724 58.200 -0.141 0.000 0.870 17 S CB 1.965 65.098 63.200 -0.111 0.000 1.112 17 S HN 0.711 nan 8.310 nan 0.000 0.466 18 L N 1.271 122.366 121.223 -0.212 0.000 2.518 18 L HA 0.682 2.465 4.340 -4.261 0.000 0.257 18 L C -1.758 174.975 176.870 -0.229 0.000 0.980 18 L CA -0.253 54.464 54.840 -0.204 0.000 0.837 18 L CB 1.987 43.906 42.059 -0.234 0.000 1.410 18 L HN 0.669 nan 8.230 nan 0.000 0.410 19 K N 4.269 124.565 120.400 -0.173 0.000 2.578 19 K HA 0.544 2.308 4.320 -4.261 0.000 0.250 19 K C -1.690 174.846 176.600 -0.107 0.000 0.955 19 K CA -0.468 55.730 56.287 -0.148 0.000 0.825 19 K CB 1.134 33.579 32.500 -0.091 0.000 1.151 19 K HN 0.659 nan 8.250 nan 0.000 0.432 20 L N 1.139 122.260 121.223 -0.171 0.000 2.416 20 L HA 0.501 2.284 4.340 -4.261 0.000 0.262 20 L C 0.452 177.384 176.870 0.103 0.000 1.093 20 L CA -0.786 53.991 54.840 -0.105 0.000 0.801 20 L CB 1.641 43.512 42.059 -0.313 0.000 1.191 20 L HN 0.474 nan 8.230 nan 0.000 0.459 21 S N -0.435 115.389 115.700 0.206 0.000 2.548 21 S HA 0.502 2.416 4.470 -4.261 0.000 0.286 21 S C -1.499 173.263 174.600 0.271 0.000 1.098 21 S CA -0.494 57.836 58.200 0.217 0.000 0.930 21 S CB 1.822 65.100 63.200 0.130 0.000 1.070 21 S HN 0.662 nan 8.310 nan 0.000 0.480 22 c N 3.733 122.420 118.600 0.146 0.000 2.346 22 c HA 0.844 2.858 4.570 -4.261 0.000 0.326 22 c C -0.135 173.909 174.090 -0.077 0.000 1.224 22 c CA -0.387 55.965 56.329 0.038 0.000 1.408 22 c CB -0.672 41.743 42.510 -0.158 0.000 2.089 22 c HN 0.911 nan 8.230 nan 0.000 0.456 23 A N 4.954 127.733 122.820 -0.068 0.000 2.256 23 A HA 0.802 2.566 4.320 -4.261 0.000 0.317 23 A C 0.173 177.692 177.584 -0.107 0.000 1.318 23 A CA -0.004 51.948 52.037 -0.143 0.000 0.894 23 A CB 0.581 19.515 19.000 -0.111 0.000 1.165 23 A HN 1.576 nan 8.150 nan 0.000 0.525 24 A N 2.041 124.749 122.820 -0.187 0.000 2.293 24 A HA 0.868 2.632 4.320 -4.261 0.000 0.302 24 A C 0.377 177.846 177.584 -0.191 0.000 1.119 24 A CA 0.135 52.123 52.037 -0.081 0.000 0.823 24 A CB 0.896 19.920 19.000 0.040 0.000 1.097 24 A HN 1.853 nan 8.150 nan 0.000 0.491 25 S N -0.530 115.127 115.700 -0.072 0.000 2.625 25 S HA 0.578 2.492 4.470 -4.261 0.000 0.271 25 S C 0.337 174.988 174.600 0.086 0.000 1.161 25 S CA 0.723 58.879 58.200 -0.073 0.000 0.820 25 S CB 0.858 64.041 63.200 -0.027 0.000 1.137 25 S HN 2.700 nan 8.310 nan 0.000 0.470 26 G N 1.172 110.002 108.800 0.051 0.000 2.249 26 G HA2 -0.126 1.277 3.960 -4.261 0.000 0.273 26 G HA3 -0.126 1.277 3.960 -4.261 0.000 0.273 26 G C -0.183 174.857 174.900 0.232 0.000 1.036 26 G CA 1.137 46.301 45.100 0.107 0.000 0.824 26 G HN 1.876 nan 8.290 nan 0.000 0.504 27 F N -3.276 116.678 119.950 0.008 0.000 2.807 27 F HA 0.734 2.704 4.527 -4.261 0.000 0.316 27 F C -0.270 175.616 175.800 0.144 0.000 1.162 27 F CA -1.208 56.822 58.000 0.051 0.000 0.910 27 F CB 0.483 39.467 39.000 -0.027 0.000 1.314 27 F HN 0.039 nan 8.300 nan 0.000 0.454 28 S N 2.415 118.354 115.700 0.398 0.000 2.411 28 S HA 0.168 2.081 4.470 -4.261 0.000 0.304 28 S C 0.578 175.394 174.600 0.361 0.000 1.098 28 S CA -0.534 57.816 58.200 0.250 0.000 1.068 28 S CB -0.120 63.208 63.200 0.213 0.000 1.032 28 S HN 0.637 nan 8.310 nan 0.000 0.511 29 F N 4.318 124.166 119.950 -0.171 0.000 2.085 29 F HA -0.299 1.672 4.527 -4.261 0.000 0.299 29 F C 2.457 178.344 175.800 0.145 0.000 1.096 29 F CA 2.320 60.219 58.000 -0.167 0.000 1.227 29 F CB -0.552 38.257 39.000 -0.318 0.000 0.983 29 F HN 0.615 nan 8.300 nan 0.000 0.482 30 S N -1.624 114.107 115.700 0.051 0.000 2.453 30 S HA -0.098 1.815 4.470 -4.261 0.000 0.231 30 S C 1.816 176.376 174.600 -0.066 0.000 1.005 30 S CA 0.984 59.167 58.200 -0.027 0.000 0.949 30 S CB -0.655 62.577 63.200 0.054 0.000 0.774 30 S HN 0.336 nan 8.310 nan 0.000 0.510 31 S N 0.198 115.857 115.700 -0.069 0.000 2.562 31 S HA 0.273 2.186 4.470 -4.261 0.000 0.221 31 S C -0.509 173.750 174.600 -0.568 0.000 0.975 31 S CA -0.078 57.939 58.200 -0.305 0.000 0.918 31 S CB -0.220 62.761 63.200 -0.364 0.000 0.772 31 S HN 0.621 nan 8.310 nan 0.000 0.531 32 Y N 0.709 120.982 120.300 -0.045 0.000 2.446 32 Y HA 0.637 2.630 4.550 -4.261 0.000 0.345 32 Y C 0.869 176.686 175.900 -0.137 0.000 0.984 32 Y CA -1.193 56.853 58.100 -0.091 0.000 1.058 32 Y CB 0.882 39.321 38.460 -0.035 0.000 1.220 32 Y HN 0.050 nan 8.280 nan 0.000 0.455 33 G N 2.388 111.213 108.800 0.041 0.000 2.588 33 G HA2 0.613 2.016 3.960 -4.261 0.000 0.281 33 G HA3 0.613 2.016 3.960 -4.261 0.000 0.281 33 G C -0.658 174.260 174.900 0.031 0.000 1.236 33 G CA -0.614 44.495 45.100 0.016 0.000 0.969 33 G HN 0.407 nan 8.290 nan 0.000 0.504 34 M N -0.833 118.794 119.600 0.045 0.000 2.622 34 M HA 0.482 2.405 4.480 -4.261 0.000 0.276 34 M C -0.845 175.502 176.300 0.078 0.000 1.265 34 M CA -0.610 54.705 55.300 0.025 0.000 0.850 34 M CB 1.746 34.328 32.600 -0.030 0.000 1.720 34 M HN 0.483 nan 8.290 nan 0.000 0.465 35 S N -0.473 115.227 115.700 0.000 0.000 2.627 35 S HA 0.729 2.642 4.470 -4.261 0.000 0.283 35 S C -2.049 172.437 174.600 -0.190 0.000 1.127 35 S CA -0.646 57.596 58.200 0.070 0.000 0.863 35 S CB 1.895 65.246 63.200 0.252 0.000 1.121 35 S HN 0.619 nan 8.310 nan 0.000 0.479 36 W N 1.182 122.518 121.300 0.061 0.000 2.532 36 W HA 0.668 2.771 4.660 -4.262 0.000 0.321 36 W C -1.126 175.382 176.519 -0.019 0.000 1.037 36 W CA -0.498 56.885 57.345 0.064 0.000 1.220 36 W CB 1.451 31.005 29.460 0.157 0.000 1.361 36 W HN 0.290 nan 8.180 nan 0.000 0.468 37 V N 4.907 124.931 119.914 0.183 0.000 2.483 37 V HA 0.497 2.060 4.120 -4.261 0.000 0.297 37 V C -0.077 176.148 176.094 0.218 0.000 1.027 37 V CA -1.213 61.148 62.300 0.102 0.000 0.855 37 V CB 1.294 32.976 31.823 -0.235 0.000 0.995 37 V HN 0.584 nan 8.190 nan 0.000 0.424 38 R N 3.496 124.022 120.500 0.043 0.000 2.643 38 R HA 0.778 2.561 4.340 -4.261 0.000 0.272 38 R C -0.627 175.694 176.300 0.034 0.000 0.995 38 R CA -0.828 55.190 56.100 -0.138 0.000 1.032 38 R CB 1.799 31.648 30.300 -0.751 0.000 1.126 38 R HN 0.631 nan 8.270 nan 0.000 0.505 39 Q N 1.562 121.409 119.800 0.079 0.000 2.325 39 Q HA 0.242 2.025 4.340 -4.261 0.000 0.270 39 Q C -0.976 175.065 176.000 0.068 0.000 1.020 39 Q CA -0.729 55.140 55.803 0.110 0.000 0.785 39 Q CB 2.032 30.900 28.738 0.217 0.000 1.259 39 Q HN 0.854 nan 8.270 nan 0.000 0.452 40 T N 0.751 115.340 114.554 0.058 0.000 2.816 40 T HA 0.346 2.139 4.350 -4.261 0.000 0.282 40 T C -1.659 173.086 174.700 0.075 0.000 0.993 40 T CA -1.401 60.739 62.100 0.066 0.000 0.994 40 T CB 0.670 69.574 68.868 0.060 0.000 1.025 40 T HN 0.463 nan 8.240 nan 0.000 0.529 41 P HA -0.154 nan 4.420 nan 0.000 0.217 41 P C 0.399 177.740 177.300 0.068 0.000 1.148 41 P CA 1.396 64.544 63.100 0.081 0.000 0.834 41 P CB -0.335 31.422 31.700 0.095 0.000 0.783 42 D N 0.007 120.444 120.400 0.061 0.000 2.338 42 D HA -0.021 2.062 4.640 -4.261 0.000 0.239 42 D C 0.481 176.808 176.300 0.045 0.000 1.095 42 D CA -0.016 54.015 54.000 0.051 0.000 0.888 42 D CB -0.505 40.323 40.800 0.047 0.000 0.899 42 D HN -0.004 nan 8.370 nan 0.000 0.525 43 K N -0.505 119.924 120.400 0.049 0.000 3.088 43 K HA -0.254 1.510 4.320 -4.261 0.000 0.273 43 K C 0.015 176.637 176.600 0.037 0.000 1.111 43 K CA 0.366 56.677 56.287 0.040 0.000 0.803 43 K CB -1.532 30.985 32.500 0.028 0.000 1.226 43 K HN 0.267 nan 8.250 nan 0.000 0.485 44 R N 1.016 121.542 120.500 0.045 0.000 2.340 44 R HA 0.379 2.163 4.340 -4.261 0.000 0.300 44 R C -0.023 176.309 176.300 0.055 0.000 1.069 44 R CA -0.165 55.963 56.100 0.047 0.000 0.984 44 R CB 0.442 30.770 30.300 0.048 0.000 1.003 44 R HN 0.202 nan 8.270 nan 0.000 0.459 45 L N 4.735 125.996 121.223 0.063 0.000 2.309 45 L HA 0.476 2.259 4.340 -4.261 0.000 0.282 45 L C 0.016 176.954 176.870 0.115 0.000 1.036 45 L CA -0.307 54.587 54.840 0.089 0.000 0.806 45 L CB 1.355 43.477 42.059 0.105 0.000 1.220 45 L HN 0.749 nan 8.230 nan 0.000 0.429 46 E N 1.982 122.257 120.200 0.124 0.000 2.366 46 E HA 0.186 1.979 4.350 -4.261 0.000 0.278 46 E C -1.731 174.988 176.600 0.199 0.000 0.923 46 E CA -0.979 55.516 56.400 0.158 0.000 0.761 46 E CB 1.500 31.262 29.700 0.102 0.000 1.231 46 E HN 0.432 nan 8.360 nan 0.000 0.443 47 W N 2.986 124.324 121.300 0.063 0.000 2.202 47 W HA 0.338 2.441 4.660 -4.261 0.000 0.332 47 W C -0.337 176.231 176.519 0.082 0.000 1.263 47 W CA 0.025 57.412 57.345 0.070 0.000 1.223 47 W CB 1.252 30.770 29.460 0.096 0.000 1.128 47 W HN 0.393 nan 8.180 nan 0.000 0.573 48 V N 3.329 122.772 119.914 -0.785 0.000 3.137 48 V HA 0.528 2.091 4.120 -4.261 0.000 0.236 48 V C 0.407 176.026 176.094 -0.792 0.000 1.260 48 V CA 0.636 62.582 62.300 -0.590 0.000 1.244 48 V CB -0.260 31.529 31.823 -0.056 0.000 1.016 48 V HN 0.761 nan 8.190 nan 0.000 0.477 49 A N -0.814 121.584 122.820 -0.703 0.000 2.597 49 A HA 0.713 2.476 4.320 -4.261 0.000 0.292 49 A C -0.852 176.839 177.584 0.179 0.000 1.057 49 A CA -0.207 51.642 52.037 -0.313 0.000 0.674 49 A CB 1.506 20.522 19.000 0.027 0.000 1.278 49 A HN 0.036 nan 8.150 nan 0.000 0.416 50 T N 1.267 116.021 114.554 0.333 0.000 2.912 50 T HA 0.688 2.481 4.350 -4.261 0.000 0.299 50 T C -0.218 174.682 174.700 0.334 0.000 1.052 50 T CA -0.167 62.202 62.100 0.448 0.000 0.996 50 T CB 1.440 70.631 68.868 0.539 0.000 1.070 50 T HN 0.827 nan 8.240 nan 0.000 0.465 51 I N 1.384 122.114 120.570 0.267 0.000 3.911 51 I HA 0.407 2.020 4.170 -4.261 0.000 0.262 51 I C 0.649 176.889 176.117 0.205 0.000 1.097 51 I CA -1.083 60.343 61.300 0.211 0.000 1.318 51 I CB 1.820 39.931 38.000 0.184 0.000 1.350 51 I HN 0.821 nan 8.210 nan 0.000 0.439 52 N N -0.437 118.280 118.700 0.029 0.000 2.395 52 N HA 0.066 2.249 4.740 -4.261 0.000 0.175 52 N C 0.933 176.439 175.510 -0.007 0.000 1.029 52 N CA 0.785 53.812 53.050 -0.039 0.000 0.897 52 N CB 0.054 38.490 38.487 -0.085 0.000 0.991 52 N HN 0.533 nan 8.380 nan 0.000 0.441 53 G N -1.255 107.576 108.800 0.053 0.000 3.690 53 G HA2 0.416 1.820 3.960 -4.261 0.000 0.283 53 G HA3 0.416 1.820 3.960 -4.261 0.000 0.283 53 G C 0.843 175.786 174.900 0.071 0.000 1.057 53 G CA -0.239 44.896 45.100 0.058 0.000 0.821 53 G HN 0.481 nan 8.290 nan 0.000 0.526 54 G N -0.260 108.595 108.800 0.090 0.000 2.200 54 G HA2 -0.265 1.139 3.960 -4.261 0.000 0.268 54 G HA3 -0.265 1.139 3.960 -4.261 0.000 0.268 54 G C 1.353 176.280 174.900 0.045 0.000 0.986 54 G CA 0.697 45.853 45.100 0.094 0.000 0.677 54 G HN 1.125 nan 8.290 nan 0.000 0.532 55 G N -1.272 107.532 108.800 0.006 0.000 2.744 55 G HA2 0.332 1.735 3.960 -4.261 0.000 0.211 55 G HA3 0.332 1.735 3.960 -4.261 0.000 0.211 55 G C 0.220 174.920 174.900 -0.334 0.000 1.143 55 G CA 0.750 45.740 45.100 -0.182 0.000 0.788 55 G HN 0.563 nan 8.290 nan 0.000 0.534 56 Y N 0.186 120.469 120.300 -0.028 0.000 2.396 56 Y HA 0.486 2.479 4.550 -4.261 0.000 0.332 56 Y C -0.028 175.715 175.900 -0.262 0.000 1.034 56 Y CA -1.274 56.735 58.100 -0.150 0.000 1.057 56 Y CB 1.702 40.128 38.460 -0.057 0.000 1.220 56 Y HN 0.032 nan 8.280 nan 0.000 0.440 57 T N -0.801 113.561 114.554 -0.319 0.000 2.887 57 T HA 0.803 2.596 4.350 -4.261 0.000 0.288 57 T C -1.414 172.864 174.700 -0.703 0.000 1.021 57 T CA -0.954 60.938 62.100 -0.348 0.000 1.000 57 T CB 1.525 70.336 68.868 -0.096 0.000 1.034 57 T HN 0.390 nan 8.240 nan 0.000 0.467 58 Y N 0.199 120.321 120.300 -0.297 0.000 2.421 58 Y HA 0.625 2.618 4.550 -4.261 0.000 0.339 58 Y C -1.157 174.522 175.900 -0.369 0.000 0.996 58 Y CA -1.246 56.808 58.100 -0.078 0.000 1.046 58 Y CB 1.915 40.524 38.460 0.249 0.000 1.226 58 Y HN 0.710 nan 8.280 nan 0.000 0.445 59 Y N 2.811 123.270 120.300 0.265 0.000 2.477 59 Y HA 0.565 2.559 4.550 -4.261 0.000 0.347 59 Y C -2.438 173.484 175.900 0.037 0.000 0.981 59 Y CA -2.623 55.468 58.100 -0.015 0.000 1.033 59 Y CB 1.866 40.298 38.460 -0.046 0.000 1.245 59 Y HN 0.360 nan 8.280 nan 0.000 0.455 60 P HA 0.085 nan 4.420 nan 0.000 0.274 60 P C -0.234 177.094 177.300 0.047 0.000 1.231 60 P CA -0.139 63.024 63.100 0.105 0.000 0.790 60 P CB 1.471 33.186 31.700 0.026 0.000 0.951 61 D N 0.493 120.931 120.400 0.063 0.000 2.221 61 D HA -0.135 1.948 4.640 -4.261 0.000 0.204 61 D C 1.932 178.218 176.300 -0.023 0.000 0.982 61 D CA 1.618 55.634 54.000 0.027 0.000 0.857 61 D CB -0.395 40.432 40.800 0.044 0.000 0.934 61 D HN 0.444 nan 8.370 nan 0.000 0.475 62 S N -0.188 115.485 115.700 -0.044 0.000 2.370 62 S HA -0.126 1.787 4.470 -4.261 0.000 0.226 62 S C 2.037 176.542 174.600 -0.158 0.000 1.033 62 S CA 0.821 58.973 58.200 -0.079 0.000 1.011 62 S CB -0.376 62.776 63.200 -0.081 0.000 0.852 62 S HN 0.139 nan 8.310 nan 0.000 0.457 63 V N 0.932 120.684 119.914 -0.270 0.000 3.643 63 V HA 0.279 1.842 4.120 -4.261 0.000 0.280 63 V C 0.762 176.649 176.094 -0.345 0.000 1.351 63 V CA -0.113 61.867 62.300 -0.534 0.000 1.073 63 V CB 0.011 31.385 31.823 -0.749 0.000 0.863 63 V HN 0.351 nan 8.190 nan 0.000 0.436 64 K N 0.630 120.905 120.400 -0.208 0.000 2.379 64 K HA 0.370 2.133 4.320 -4.261 0.000 0.284 64 K C 1.178 177.660 176.600 -0.198 0.000 1.044 64 K CA 0.919 57.069 56.287 -0.229 0.000 0.974 64 K CB 0.449 32.908 32.500 -0.068 0.000 0.962 64 K HN 0.357 nan 8.250 nan 0.000 0.474 65 G N 3.803 112.435 108.800 -0.281 0.000 2.184 65 G HA2 -0.302 1.102 3.960 -4.261 0.000 0.264 65 G HA3 -0.302 1.102 3.960 -4.261 0.000 0.264 65 G C 0.736 175.586 174.900 -0.082 0.000 0.975 65 G CA 0.601 45.605 45.100 -0.160 0.000 0.642 65 G HN 0.750 nan 8.290 nan 0.000 0.536 66 R N -1.595 118.885 120.500 -0.033 0.000 2.276 66 R HA 0.410 2.193 4.340 -4.261 0.000 0.195 66 R C 0.220 176.700 176.300 0.300 0.000 0.908 66 R CA 0.387 56.569 56.100 0.137 0.000 1.083 66 R CB 0.373 30.817 30.300 0.241 0.000 1.182 66 R HN 0.268 nan 8.270 nan 0.000 0.608 67 F N 0.252 120.100 119.950 -0.170 0.000 2.556 67 F HA 0.496 2.466 4.527 -4.261 0.000 0.327 67 F C -0.010 175.706 175.800 -0.139 0.000 1.059 67 F CA -1.477 56.449 58.000 -0.123 0.000 0.953 67 F CB 1.792 40.757 39.000 -0.058 0.000 1.227 67 F HN -0.307 nan 8.300 nan 0.000 0.478 68 T N 2.693 117.365 114.554 0.197 0.000 2.937 68 T HA 0.487 2.280 4.350 -4.261 0.000 0.297 68 T C -0.648 174.253 174.700 0.334 0.000 0.991 68 T CA -0.369 61.882 62.100 0.250 0.000 0.990 68 T CB 1.701 70.644 68.868 0.124 0.000 0.991 68 T HN 0.554 nan 8.240 nan 0.000 0.440 69 I N 3.526 124.368 120.570 0.453 0.000 2.396 69 I HA 0.633 2.246 4.170 -4.261 0.000 0.292 69 I C -0.071 176.244 176.117 0.329 0.000 0.999 69 I CA 0.051 61.584 61.300 0.389 0.000 1.310 69 I CB 0.739 38.969 38.000 0.382 0.000 1.404 69 I HN 0.858 nan 8.210 nan 0.000 0.496 70 S N 6.671 122.590 115.700 0.366 0.000 2.607 70 S HA 0.765 2.678 4.470 -4.261 0.000 0.273 70 S C -0.869 173.974 174.600 0.406 0.000 1.148 70 S CA -1.070 57.329 58.200 0.332 0.000 0.833 70 S CB 2.130 65.502 63.200 0.286 0.000 1.130 70 S HN 0.842 nan 8.310 nan 0.000 0.470 71 R N -0.055 120.658 120.500 0.355 0.000 2.888 71 R HA 0.786 2.569 4.340 -4.261 0.000 0.264 71 R C -1.892 174.637 176.300 0.382 0.000 1.045 71 R CA -0.893 55.434 56.100 0.379 0.000 0.962 71 R CB 1.093 31.608 30.300 0.358 0.000 1.210 71 R HN 0.552 nan 8.270 nan 0.000 0.479 72 D N 0.019 120.621 120.400 0.338 0.000 2.473 72 D HA 0.221 2.305 4.640 -4.261 0.000 0.253 72 D C -0.544 175.883 176.300 0.211 0.000 1.233 72 D CA -0.484 53.669 54.000 0.255 0.000 0.908 72 D CB 1.476 42.429 40.800 0.254 0.000 1.170 72 D HN 0.508 nan 8.370 nan 0.000 0.558 73 N N 1.677 120.531 118.700 0.257 0.000 2.457 73 N HA -0.003 2.180 4.740 -4.261 0.000 0.180 73 N C 1.429 177.031 175.510 0.153 0.000 1.050 73 N CA 0.585 53.824 53.050 0.313 0.000 0.906 73 N CB 0.300 38.929 38.487 0.237 0.000 0.968 73 N HN 0.488 nan 8.380 nan 0.000 0.445 74 A N 0.175 123.043 122.820 0.079 0.000 1.935 74 A HA 0.057 1.820 4.320 -4.261 0.000 0.214 74 A C 1.777 179.348 177.584 -0.021 0.000 1.178 74 A CA 0.977 53.033 52.037 0.032 0.000 0.640 74 A CB 0.138 19.160 19.000 0.035 0.000 0.825 74 A HN -0.022 nan 8.150 nan 0.000 0.447 75 K N -0.528 119.844 120.400 -0.047 0.000 2.372 75 K HA 0.105 1.868 4.320 -4.261 0.000 0.200 75 K C -0.274 176.177 176.600 -0.248 0.000 1.022 75 K CA -0.012 56.218 56.287 -0.095 0.000 1.125 75 K CB 0.052 32.535 32.500 -0.029 0.000 0.855 75 K HN 0.439 nan 8.250 nan 0.000 0.524 76 N N 0.871 119.325 118.700 -0.410 0.000 2.714 76 N HA -0.136 2.047 4.740 -4.261 0.000 0.250 76 N C -1.140 173.658 175.510 -1.186 0.000 1.117 76 N CA 1.178 53.680 53.050 -0.913 0.000 0.719 76 N CB -0.955 37.209 38.487 -0.538 0.000 1.081 76 N HN 0.086 nan 8.380 nan 0.000 0.557 77 T N 0.069 114.107 114.554 -0.860 0.000 2.863 77 T HA 0.639 2.432 4.350 -4.261 0.000 0.285 77 T C -0.300 174.109 174.700 -0.485 0.000 1.009 77 T CA -0.656 61.080 62.100 -0.607 0.000 0.989 77 T CB 2.148 70.759 68.868 -0.428 0.000 1.004 77 T HN 0.216 nan 8.240 nan 0.000 0.455 78 L N 2.930 123.971 121.223 -0.303 0.000 2.330 78 L HA 0.788 2.572 4.340 -4.261 0.000 0.271 78 L C -1.767 175.004 176.870 -0.164 0.000 1.013 78 L CA -0.486 54.350 54.840 -0.006 0.000 0.816 78 L CB 0.945 43.113 42.059 0.182 0.000 1.287 78 L HN 0.643 nan 8.230 nan 0.000 0.435 79 Y N 3.564 124.127 120.300 0.439 0.000 2.634 79 Y HA 0.778 2.771 4.550 -4.261 0.000 0.340 79 Y C -1.054 175.025 175.900 0.297 0.000 1.058 79 Y CA -0.963 57.354 58.100 0.361 0.000 1.081 79 Y CB 1.879 40.437 38.460 0.163 0.000 1.295 79 Y HN 0.598 nan 8.280 nan 0.000 0.487 80 L N 1.802 123.073 121.223 0.079 0.000 2.580 80 L HA 0.435 2.218 4.340 -4.261 0.000 0.266 80 L C -1.254 175.482 176.870 -0.224 0.000 0.955 80 L CA -0.402 54.321 54.840 -0.196 0.000 0.886 80 L CB 1.683 43.257 42.059 -0.809 0.000 1.263 80 L HN 0.678 nan 8.230 nan 0.000 0.406 81 Q N 4.212 123.940 119.800 -0.120 0.000 2.259 81 Q HA 0.816 2.599 4.340 -4.261 0.000 0.246 81 Q C -1.730 174.094 176.000 -0.293 0.000 0.920 81 Q CA 0.004 55.705 55.803 -0.170 0.000 0.895 81 Q CB 1.307 29.992 28.738 -0.089 0.000 1.220 81 Q HN 0.702 nan 8.270 nan 0.000 0.439 82 L N 3.316 124.515 121.223 -0.040 0.000 2.830 82 L HA 0.328 2.112 4.340 -4.261 0.000 0.259 82 L C -0.981 175.900 176.870 0.019 0.000 0.943 82 L CA -0.583 54.244 54.840 -0.022 0.000 0.997 82 L CB 1.811 43.824 42.059 -0.075 0.000 1.427 82 L HN 0.668 nan 8.230 nan 0.000 0.456 83 K N 0.731 121.166 120.400 0.060 0.000 2.090 83 K HA 0.412 2.175 4.320 -4.261 0.000 0.250 83 K C 0.861 177.497 176.600 0.059 0.000 1.004 83 K CA -0.634 55.684 56.287 0.052 0.000 0.919 83 K CB 1.419 33.957 32.500 0.063 0.000 1.045 83 K HN 0.398 nan 8.250 nan 0.000 0.471 84 S N 1.407 117.133 115.700 0.045 0.000 2.419 84 S HA -0.127 1.786 4.470 -4.261 0.000 0.233 84 S C 1.200 175.845 174.600 0.075 0.000 1.016 84 S CA 1.331 59.562 58.200 0.053 0.000 0.974 84 S CB -0.243 62.974 63.200 0.028 0.000 0.786 84 S HN 0.529 nan 8.310 nan 0.000 0.492 85 E N 1.540 121.785 120.200 0.075 0.000 2.401 85 E HA -0.092 1.701 4.350 -4.261 0.000 0.199 85 E C 0.814 177.488 176.600 0.123 0.000 1.023 85 E CA 0.832 57.282 56.400 0.085 0.000 0.859 85 E CB -0.147 29.596 29.700 0.070 0.000 0.780 85 E HN 0.487 nan 8.360 nan 0.000 0.523 86 D N 0.141 120.640 120.400 0.164 0.000 2.328 86 D HA 0.039 2.122 4.640 -4.261 0.000 0.221 86 D C -0.195 176.280 176.300 0.292 0.000 1.072 86 D CA 0.152 54.310 54.000 0.263 0.000 0.850 86 D CB 0.233 41.241 40.800 0.347 0.000 0.922 86 D HN -0.054 nan 8.370 nan 0.000 0.516 87 S N 0.864 116.685 115.700 0.202 0.000 2.515 87 S HA 0.418 2.331 4.470 -4.261 0.000 0.285 87 S C 0.335 175.068 174.600 0.222 0.000 1.265 87 S CA -0.227 58.095 58.200 0.203 0.000 1.079 87 S CB 0.881 64.174 63.200 0.156 0.000 0.877 87 S HN 0.399 nan 8.310 nan 0.000 0.493 88 A N 3.847 126.841 122.820 0.289 0.000 2.515 88 A HA 0.582 2.345 4.320 -4.261 0.000 0.292 88 A C -1.217 176.513 177.584 0.243 0.000 1.065 88 A CA -0.777 51.367 52.037 0.177 0.000 0.641 88 A CB 0.767 19.750 19.000 -0.030 0.000 1.306 88 A HN 0.573 nan 8.150 nan 0.000 0.441 89 M N 1.402 121.077 119.600 0.125 0.000 2.120 89 M HA 0.358 2.281 4.480 -4.261 0.000 0.354 89 M C -1.668 174.672 176.300 0.067 0.000 1.287 89 M CA 0.221 55.579 55.300 0.096 0.000 1.103 89 M CB -0.185 32.452 32.600 0.061 0.000 1.623 89 M HN 0.604 nan 8.290 nan 0.000 0.471 90 Y N 3.490 123.800 120.300 0.016 0.000 2.331 90 Y HA 0.365 2.358 4.550 -4.262 0.000 0.338 90 Y C -0.765 175.235 175.900 0.168 0.000 0.992 90 Y CA -0.336 57.883 58.100 0.199 0.000 1.121 90 Y CB 1.015 39.584 38.460 0.182 0.000 1.184 90 Y HN 0.443 nan 8.280 nan 0.000 0.469 91 Y N 1.946 122.506 120.300 0.432 0.000 2.360 91 Y HA 0.499 2.492 4.550 -4.262 0.000 0.337 91 Y C 0.071 176.052 175.900 0.135 0.000 1.039 91 Y CA -1.065 57.227 58.100 0.320 0.000 1.109 91 Y CB 1.114 39.803 38.460 0.382 0.000 1.201 91 Y HN 0.581 nan 8.280 nan 0.000 0.458 92 c N 1.368 119.978 118.600 0.017 0.000 2.366 92 c HA 0.987 3.000 4.570 -4.261 0.000 0.345 92 c C 0.094 174.047 174.090 -0.228 0.000 1.209 92 c CA -1.013 55.055 56.329 -0.435 0.000 2.050 92 c CB 0.104 42.203 42.510 -0.685 0.000 2.359 92 c HN 0.936 nan 8.230 nan 0.000 0.527 93 A N 2.137 124.736 122.820 -0.369 0.000 2.486 93 A HA 0.790 2.553 4.320 -4.261 0.000 0.300 93 A C -0.590 176.890 177.584 -0.173 0.000 1.048 93 A CA -0.653 51.154 52.037 -0.385 0.000 0.696 93 A CB 0.985 19.348 19.000 -1.061 0.000 1.278 93 A HN 0.946 nan 8.150 nan 0.000 0.405 94 R N 1.027 121.487 120.500 -0.066 0.000 2.490 94 R HA 0.354 2.137 4.340 -4.261 0.000 0.280 94 R C -0.470 175.852 176.300 0.036 0.000 1.077 94 R CA -0.475 55.599 56.100 -0.045 0.000 1.065 94 R CB 0.506 30.681 30.300 -0.208 0.000 1.003 94 R HN 0.663 nan 8.270 nan 0.000 0.470 95 R N 2.592 123.105 120.500 0.022 0.000 2.254 95 R HA 0.098 1.881 4.340 -4.261 0.000 0.318 95 R C -0.627 175.648 176.300 -0.041 0.000 1.031 95 R CA -0.421 55.654 56.100 -0.041 0.000 0.905 95 R CB 1.330 31.606 30.300 -0.040 0.000 1.050 95 R HN 0.579 nan 8.270 nan 0.000 0.456 96 E N 3.807 123.946 120.200 -0.101 0.000 1.964 96 E HA 0.032 1.825 4.350 -4.261 0.000 0.264 96 E C 1.139 177.737 176.600 -0.002 0.000 1.120 96 E CA -0.194 56.199 56.400 -0.012 0.000 1.061 96 E CB 0.379 30.051 29.700 -0.046 0.000 1.190 96 E HN 0.355 nan 8.360 nan 0.000 0.459 97 R N 1.204 121.705 120.500 0.002 0.000 2.174 97 R HA -0.233 1.550 4.340 -4.261 0.000 0.253 97 R C 0.454 176.562 176.300 -0.321 0.000 1.165 97 R CA 1.722 57.686 56.100 -0.228 0.000 0.984 97 R CB 0.080 30.130 30.300 -0.418 0.000 0.873 97 R HN 0.342 nan 8.270 nan 0.000 0.456 98 Y N -0.236 120.112 120.300 0.079 0.000 2.301 98 Y HA 0.047 2.040 4.550 -4.261 0.000 0.295 98 Y C 2.239 178.149 175.900 0.017 0.000 1.126 98 Y CA 0.731 58.855 58.100 0.040 0.000 1.154 98 Y CB -0.154 38.355 38.460 0.083 0.000 1.075 98 Y HN 0.025 nan 8.280 nan 0.000 0.534 99 D N -0.410 120.102 120.400 0.187 0.000 2.196 99 D HA -0.029 2.054 4.640 -4.261 0.000 0.228 99 D C -0.077 176.222 176.300 -0.001 0.000 1.028 99 D CA 0.872 54.919 54.000 0.079 0.000 0.924 99 D CB -0.499 40.337 40.800 0.059 0.000 1.025 99 D HN -0.003 nan 8.370 nan 0.000 0.438 100 F N 1.419 121.296 119.950 -0.122 0.000 2.600 100 F HA 0.259 2.229 4.527 -4.261 0.000 0.345 100 F C 1.291 177.034 175.800 -0.096 0.000 1.271 100 F CA -0.555 57.298 58.000 -0.245 0.000 1.138 100 F CB 0.088 38.726 39.000 -0.604 0.000 1.449 100 F HN -0.043 nan 8.300 nan 0.000 0.645 101 A N 2.391 125.164 122.820 -0.077 0.000 1.929 101 A HA -0.069 1.694 4.320 -4.261 0.000 0.216 101 A C 0.062 177.425 177.584 -0.368 0.000 1.176 101 A CA 1.020 52.901 52.037 -0.260 0.000 0.628 101 A CB -0.388 18.316 19.000 -0.493 0.000 0.816 101 A HN 0.459 nan 8.150 nan 0.000 0.444 102 Y N -1.560 118.772 120.300 0.053 0.000 2.328 102 Y HA 0.470 2.463 4.550 -4.261 0.000 0.333 102 Y C -0.800 175.146 175.900 0.077 0.000 0.958 102 Y CA -1.129 57.013 58.100 0.069 0.000 1.167 102 Y CB 0.729 39.129 38.460 -0.101 0.000 1.151 102 Y HN 0.304 nan 8.280 nan 0.000 0.470 103 W N 1.245 122.615 121.300 0.118 0.000 2.647 103 W HA 0.726 2.830 4.660 -4.260 0.000 0.353 103 W C 0.596 177.202 176.519 0.144 0.000 1.080 103 W CA -0.951 56.447 57.345 0.088 0.000 1.208 103 W CB 1.119 30.586 29.460 0.012 0.000 1.396 103 W HN 0.636 nan 8.180 nan 0.000 0.573 104 G N 0.195 109.256 108.800 0.435 0.000 2.509 104 G HA2 0.227 1.630 3.960 -4.261 0.000 0.269 104 G HA3 0.227 1.630 3.960 -4.261 0.000 0.269 104 G C 0.028 175.132 174.900 0.340 0.000 1.416 104 G CA -0.172 45.109 45.100 0.303 0.000 1.052 104 G HN 0.445 nan 8.290 nan 0.000 0.542 105 Q N -1.272 118.646 119.800 0.198 0.000 2.376 105 Q HA 0.370 2.153 4.340 -4.261 0.000 0.206 105 Q C 0.945 176.931 176.000 -0.024 0.000 0.921 105 Q CA 1.012 56.894 55.803 0.131 0.000 0.911 105 Q CB 0.464 29.250 28.738 0.079 0.000 1.032 105 Q HN 1.208 nan 8.270 nan 0.000 0.510 106 G N -0.567 108.130 108.800 -0.173 0.000 2.712 106 G HA2 -0.073 1.331 3.960 -4.261 0.000 0.686 106 G HA3 -0.073 1.331 3.960 -4.261 0.000 0.686 106 G C -0.659 174.162 174.900 -0.131 0.000 1.181 106 G CA -0.279 44.537 45.100 -0.472 0.000 0.762 106 G HN 0.118 nan 8.290 nan 0.000 0.641 107 T N 0.176 114.710 114.554 -0.034 0.000 2.933 107 T HA 0.660 2.454 4.350 -4.261 0.000 0.305 107 T C -0.727 174.014 174.700 0.069 0.000 1.092 107 T CA -0.226 61.892 62.100 0.031 0.000 1.008 107 T CB 1.428 70.335 68.868 0.066 0.000 1.102 107 T HN 1.642 nan 8.240 nan 0.000 0.469 108 L N 5.567 126.820 121.223 0.050 0.000 2.287 108 L HA 0.827 2.610 4.340 -4.261 0.000 0.287 108 L C -1.111 175.798 176.870 0.066 0.000 1.022 108 L CA -0.464 54.426 54.840 0.084 0.000 0.814 108 L CB 1.138 43.229 42.059 0.054 0.000 1.217 108 L HN 0.476 nan 8.230 nan 0.000 0.420 109 V N 3.727 123.700 119.914 0.100 0.000 2.472 109 V HA 0.565 2.128 4.120 -4.261 0.000 0.290 109 V C -0.005 176.144 176.094 0.092 0.000 1.037 109 V CA -0.370 61.946 62.300 0.026 0.000 0.908 109 V CB 1.821 33.574 31.823 -0.117 0.000 0.985 109 V HN 0.840 nan 8.190 nan 0.000 0.454 110 T N 3.866 118.468 114.554 0.080 0.000 2.840 110 T HA 0.557 2.350 4.350 -4.261 0.000 0.287 110 T C -0.631 174.134 174.700 0.109 0.000 0.991 110 T CA -0.398 61.777 62.100 0.126 0.000 0.964 110 T CB 1.567 70.530 68.868 0.158 0.000 0.954 110 T HN 0.330 nan 8.240 nan 0.000 0.438 111 V N 3.038 123.012 119.914 0.100 0.000 2.376 111 V HA 0.797 2.360 4.120 -4.261 0.000 0.287 111 V C -0.201 175.929 176.094 0.060 0.000 1.015 111 V CA -0.485 61.851 62.300 0.061 0.000 0.834 111 V CB 1.280 33.129 31.823 0.044 0.000 1.001 111 V HN 0.930 nan 8.190 nan 0.000 0.428 112 S N 3.414 119.141 115.700 0.044 0.000 2.548 112 S HA 0.631 2.544 4.470 -4.261 0.000 0.278 112 S C 0.339 174.899 174.600 -0.066 0.000 1.150 112 S CA 0.270 58.459 58.200 -0.019 0.000 0.907 112 S CB 1.934 65.138 63.200 0.008 0.000 1.108 112 S HN 1.014 nan 8.310 nan 0.000 0.459 113 A N 2.893 125.640 122.820 -0.121 0.000 2.278 113 A HA 0.692 2.455 4.320 -4.261 0.000 0.212 113 A C 1.122 178.585 177.584 -0.201 0.000 1.213 113 A CA 0.587 52.552 52.037 -0.120 0.000 0.840 113 A CB -0.751 18.192 19.000 -0.094 0.000 0.866 113 A HN 1.276 nan 8.150 nan 0.000 0.489 114 A N 0.065 122.643 122.820 -0.403 0.000 2.310 114 A HA 0.561 2.324 4.320 -4.261 0.000 0.260 114 A C 0.311 177.683 177.584 -0.353 0.000 1.112 114 A CA -0.082 51.590 52.037 -0.609 0.000 0.804 114 A CB 0.241 18.376 19.000 -1.442 0.000 1.081 114 A HN 0.400 nan 8.150 nan 0.000 0.499 115 K N -0.854 119.440 120.400 -0.177 0.000 2.426 115 K HA 0.459 2.223 4.320 -4.261 0.000 0.251 115 K C -0.722 176.086 176.600 0.346 0.000 0.941 115 K CA -0.401 55.950 56.287 0.106 0.000 0.808 115 K CB 1.710 34.235 32.500 0.041 0.000 1.265 115 K HN 0.618 nan 8.250 nan 0.000 0.432 116 T N 2.648 117.416 114.554 0.356 0.000 2.871 116 T HA 0.092 1.886 4.350 -4.261 0.000 0.296 116 T C -0.744 174.121 174.700 0.276 0.000 0.998 116 T CA 0.505 62.815 62.100 0.350 0.000 1.162 116 T CB 0.138 69.128 68.868 0.204 0.000 0.947 116 T HN 0.546 nan 8.240 nan 0.000 0.536 117 T N 2.656 117.405 114.554 0.325 0.000 2.991 117 T HA 0.614 2.407 4.350 -4.261 0.000 0.303 117 T C -0.207 174.611 174.700 0.196 0.000 1.015 117 T CA -0.765 61.466 62.100 0.219 0.000 1.007 117 T CB 1.584 70.561 68.868 0.181 0.000 1.034 117 T HN 0.703 nan 8.240 nan 0.000 0.446 118 A N 4.740 127.650 122.820 0.151 0.000 2.316 118 A HA 0.818 2.581 4.320 -4.261 0.000 0.284 118 A C -2.139 175.443 177.584 -0.004 0.000 1.115 118 A CA -1.505 50.589 52.037 0.094 0.000 0.812 118 A CB -0.044 19.035 19.000 0.130 0.000 1.064 118 A HN 0.576 nan 8.150 nan 0.000 0.489 119 P HA 0.249 nan 4.420 nan 0.000 0.276 119 P C -0.604 176.631 177.300 -0.109 0.000 1.261 119 P CA -0.286 62.771 63.100 -0.073 0.000 0.800 119 P CB 0.867 32.471 31.700 -0.160 0.000 1.066 120 S N -0.062 115.549 115.700 -0.147 0.000 2.429 120 S HA 0.367 2.280 4.470 -4.261 0.000 0.302 120 S C 0.033 174.267 174.600 -0.610 0.000 1.115 120 S CA -0.615 57.377 58.200 -0.347 0.000 1.095 120 S CB 0.593 63.638 63.200 -0.259 0.000 0.987 120 S HN 0.181 nan 8.310 nan 0.000 0.474 121 V N 4.203 123.765 119.914 -0.586 0.000 2.472 121 V HA 0.482 2.045 4.120 -4.261 0.000 0.290 121 V C -1.202 174.524 176.094 -0.613 0.000 1.037 121 V CA -0.637 61.380 62.300 -0.472 0.000 0.908 121 V CB 0.740 32.409 31.823 -0.257 0.000 0.985 121 V HN 0.761 nan 8.190 nan 0.000 0.454 122 Y N 4.697 125.001 120.300 0.006 0.000 2.391 122 Y HA 0.533 2.521 4.550 -4.269 0.000 0.341 122 Y C -2.384 173.532 175.900 0.027 0.000 0.965 122 Y CA -3.092 55.019 58.100 0.020 0.000 1.067 122 Y CB 2.261 40.738 38.460 0.028 0.000 1.199 122 Y HN 0.425 nan 8.280 nan 0.000 0.450 123 P HA 0.334 nan 4.420 nan 0.000 0.285 123 P C -1.026 176.349 177.300 0.125 0.000 1.259 123 P CA -0.234 62.949 63.100 0.139 0.000 0.794 123 P CB 1.489 33.258 31.700 0.116 0.000 0.940 124 L N 2.692 123.975 121.223 0.100 0.000 2.318 124 L HA 0.619 2.402 4.340 -4.261 0.000 0.277 124 L C 0.389 177.252 176.870 -0.011 0.000 1.008 124 L CA -0.823 54.051 54.840 0.057 0.000 0.846 124 L CB 1.567 43.669 42.059 0.072 0.000 1.220 124 L HN 0.340 nan 8.230 nan 0.000 0.423 125 A N 5.321 128.138 122.820 -0.004 0.000 2.292 125 A HA 0.832 2.596 4.320 -4.261 0.000 0.319 125 A C -2.126 175.451 177.584 -0.012 0.000 1.206 125 A CA -1.342 50.672 52.037 -0.039 0.000 0.835 125 A CB 0.264 19.316 19.000 0.086 0.000 1.164 125 A HN 0.461 nan 8.150 nan 0.000 0.505 126 P HA 0.087 nan 4.420 nan 0.000 0.271 126 P C 0.526 177.872 177.300 0.077 0.000 1.233 126 P CA -0.036 63.078 63.100 0.023 0.000 0.795 126 P CB 0.883 32.607 31.700 0.039 0.000 0.936 127 V N -0.135 119.816 119.914 0.061 0.000 3.927 127 V HA 0.056 1.619 4.120 -4.261 0.000 0.190 127 V C 0.984 177.111 176.094 0.056 0.000 1.201 127 V CA 0.543 62.878 62.300 0.059 0.000 1.324 127 V CB 0.338 32.182 31.823 0.035 0.000 1.545 127 V HN 0.683 nan 8.190 nan 0.000 0.534 128 C N 1.625 120.949 119.300 0.041 0.000 2.827 128 C HA 0.423 2.326 4.460 -4.261 0.000 0.287 128 C C 2.224 177.238 174.990 0.040 0.000 1.497 128 C CA 0.346 59.384 59.018 0.034 0.000 2.161 128 C CB -0.957 26.797 27.740 0.024 0.000 2.120 128 C HN 0.756 nan 8.230 nan 0.000 0.676 129 G N 0.277 109.095 108.800 0.031 0.000 2.843 129 G HA2 0.058 1.461 3.960 -4.261 0.000 0.205 129 G HA3 0.058 1.461 3.960 -4.261 0.000 0.205 129 G C 0.141 175.060 174.900 0.032 0.000 1.160 129 G CA 0.667 45.785 45.100 0.030 0.000 0.819 129 G HN 0.969 nan 8.290 nan 0.000 0.516 134 T N 1.486 116.079 114.554 0.065 0.000 2.770 134 T HA 0.703 2.496 4.350 -4.261 0.000 0.283 134 T C 0.501 175.224 174.700 0.038 0.000 0.988 134 T CA -0.017 62.115 62.100 0.053 0.000 0.957 134 T CB 1.522 70.411 68.868 0.035 0.000 0.930 134 T HN 0.544 nan 8.240 nan 0.000 0.443 135 G N 1.404 110.227 108.800 0.038 0.000 3.038 135 G HA2 0.360 1.763 3.960 -4.261 0.000 0.168 135 G HA3 0.360 1.763 3.960 -4.261 0.000 0.168 135 G C 0.622 175.537 174.900 0.025 0.000 1.559 135 G CA -0.174 44.942 45.100 0.028 0.000 0.990 135 G HN 0.538 nan 8.290 nan 0.000 0.765 136 S N -0.488 115.227 115.700 0.025 0.000 3.039 136 S HA 0.431 2.344 4.470 -4.261 0.000 0.251 136 S C 0.538 175.155 174.600 0.027 0.000 1.064 136 S CA 0.233 58.446 58.200 0.022 0.000 0.822 136 S CB 0.610 63.819 63.200 0.015 0.000 0.802 136 S HN 0.356 nan 8.310 nan 0.000 0.519 137 S N 1.306 117.022 115.700 0.026 0.000 2.566 137 S HA 0.719 2.632 4.470 -4.261 0.000 0.298 137 S C -0.721 173.901 174.600 0.036 0.000 1.083 137 S CA -0.754 57.462 58.200 0.026 0.000 0.978 137 S CB 2.141 65.344 63.200 0.005 0.000 1.073 137 S HN 0.365 nan 8.310 nan 0.000 0.491 138 V N -0.126 119.814 119.914 0.044 0.000 2.628 138 V HA 0.859 2.422 4.120 -4.261 0.000 0.306 138 V C -0.463 175.601 176.094 -0.050 0.000 1.045 138 V CA -0.384 61.943 62.300 0.044 0.000 0.905 138 V CB 1.465 33.395 31.823 0.179 0.000 0.997 138 V HN 0.744 nan 8.190 nan 0.000 0.436 139 T N 6.632 121.136 114.554 -0.084 0.000 2.856 139 T HA 0.828 2.622 4.350 -4.261 0.000 0.283 139 T C -0.786 173.796 174.700 -0.196 0.000 1.008 139 T CA -0.468 61.552 62.100 -0.132 0.000 0.997 139 T CB 1.318 70.148 68.868 -0.062 0.000 0.992 139 T HN 0.691 nan 8.240 nan 0.000 0.454 140 L N 1.016 122.078 121.223 -0.269 0.000 2.403 140 L HA 0.981 2.764 4.340 -4.261 0.000 0.253 140 L C 0.302 177.088 176.870 -0.140 0.000 1.045 140 L CA -0.888 53.784 54.840 -0.280 0.000 0.845 140 L CB 1.207 42.984 42.059 -0.470 0.000 1.447 140 L HN 0.878 nan 8.230 nan 0.000 0.411 141 G N -1.040 107.789 108.800 0.048 0.000 2.663 141 G HA2 0.577 1.980 3.960 -4.261 0.000 0.299 141 G HA3 0.577 1.980 3.960 -4.261 0.000 0.299 141 G C -2.096 173.031 174.900 0.378 0.000 1.372 141 G CA -0.379 44.894 45.100 0.289 0.000 0.781 141 G HN 0.608 nan 8.290 nan 0.000 0.491 142 c N -0.186 118.633 118.600 0.366 0.000 2.482 142 c HA 0.686 2.700 4.570 -4.261 0.000 0.317 142 c C -0.792 173.396 174.090 0.164 0.000 1.197 142 c CA -0.615 55.817 56.329 0.173 0.000 1.432 142 c CB 0.711 43.203 42.510 -0.030 0.000 2.062 142 c HN 0.714 nan 8.230 nan 0.000 0.471 143 L N 5.800 127.120 121.223 0.162 0.000 2.265 143 L HA 0.655 2.438 4.340 -4.261 0.000 0.289 143 L C -0.550 176.383 176.870 0.106 0.000 1.033 143 L CA 0.130 55.083 54.840 0.187 0.000 0.814 143 L CB 1.290 43.521 42.059 0.287 0.000 1.203 143 L HN 0.475 nan 8.230 nan 0.000 0.423 144 V N 6.140 126.102 119.914 0.079 0.000 2.257 144 V HA 0.394 1.958 4.120 -4.261 0.000 0.269 144 V C 0.250 176.425 176.094 0.136 0.000 1.040 144 V CA -0.663 61.637 62.300 0.000 0.000 0.813 144 V CB 0.685 32.471 31.823 -0.062 0.000 1.065 144 V HN 0.708 nan 8.190 nan 0.000 0.457 145 K N 2.659 123.126 120.400 0.112 0.000 2.118 145 K HA 0.623 2.386 4.320 -4.261 0.000 0.254 145 K C 0.863 177.572 176.600 0.181 0.000 0.961 145 K CA 0.176 56.578 56.287 0.190 0.000 0.876 145 K CB 1.461 34.117 32.500 0.260 0.000 1.077 145 K HN 0.854 nan 8.250 nan 0.000 0.440 146 G N 3.134 112.032 108.800 0.163 0.000 2.367 146 G HA2 -0.260 1.143 3.960 -4.261 0.000 0.295 146 G HA3 -0.260 1.143 3.960 -4.261 0.000 0.295 146 G C -0.785 174.215 174.900 0.167 0.000 1.019 146 G CA 0.990 46.158 45.100 0.113 0.000 1.224 146 G HN 0.585 nan 8.290 nan 0.000 0.510 147 Y N -1.515 118.825 120.300 0.066 0.000 2.587 147 Y HA 0.895 2.889 4.550 -4.260 0.000 0.337 147 Y C -0.535 175.521 175.900 0.261 0.000 1.065 147 Y CA -3.368 54.743 58.100 0.017 0.000 1.126 147 Y CB 1.499 39.816 38.460 -0.239 0.000 1.279 147 Y HN 0.435 nan 8.280 nan 0.000 0.489 148 F N 3.524 123.601 119.950 0.212 0.000 2.628 148 F HA 0.639 2.609 4.527 -4.262 0.000 0.309 148 F C -2.691 173.344 175.800 0.391 0.000 1.108 148 F CA -2.475 55.688 58.000 0.271 0.000 0.971 148 F CB 2.272 41.355 39.000 0.138 0.000 1.279 148 F HN 0.443 nan 8.300 nan 0.000 0.441 149 P HA 0.144 nan 4.420 nan 0.000 0.341 149 P C -0.995 176.260 177.300 -0.076 0.000 1.407 149 P CA 0.278 62.786 63.100 -0.986 0.000 0.837 149 P CB 0.985 32.062 31.700 -1.038 0.000 2.024 150 E N -0.885 119.220 120.200 -0.158 0.000 2.281 150 E HA 0.439 2.232 4.350 -4.261 0.000 0.262 150 E C -1.876 174.691 176.600 -0.055 0.000 0.933 150 E CA -1.721 54.653 56.400 -0.043 0.000 0.809 150 E CB 1.174 30.743 29.700 -0.218 0.000 1.242 150 E HN 0.434 nan 8.360 nan 0.000 0.418 151 P HA 0.337 nan 4.420 nan 0.000 0.301 151 P C -0.991 176.302 177.300 -0.012 0.000 1.309 151 P CA -0.499 62.584 63.100 -0.028 0.000 0.782 151 P CB 0.912 32.580 31.700 -0.052 0.000 1.282 152 V N -4.269 115.586 119.914 -0.098 0.000 2.760 152 V HA 0.583 2.147 4.120 -4.261 0.000 0.309 152 V C -0.511 175.503 176.094 -0.133 0.000 1.077 152 V CA -0.533 61.661 62.300 -0.176 0.000 0.910 152 V CB 1.374 32.943 31.823 -0.424 0.000 1.008 152 V HN 0.521 nan 8.190 nan 0.000 0.424 153 T N 6.317 120.796 114.554 -0.126 0.000 2.756 153 T HA 0.693 2.487 4.350 -4.261 0.000 0.290 153 T C -0.521 174.093 174.700 -0.144 0.000 0.985 153 T CA -0.198 61.836 62.100 -0.110 0.000 0.955 153 T CB 1.216 70.030 68.868 -0.090 0.000 0.930 153 T HN 0.783 nan 8.240 nan 0.000 0.451 163 S N -1.050 114.655 115.700 0.009 0.000 3.261 163 S HA -0.200 1.714 4.470 -4.261 0.000 0.287 163 S C 1.342 175.945 174.600 0.005 0.000 1.281 163 S CA 1.667 59.862 58.200 -0.007 0.000 1.053 163 S CB -1.492 61.708 63.200 -0.001 0.000 1.251 163 S HN 1.052 nan 8.310 nan 0.000 0.659 164 G N -0.520 108.298 108.800 0.029 0.000 2.316 164 G HA2 -0.246 1.157 3.960 -4.261 0.000 0.203 164 G HA3 -0.246 1.157 3.960 -4.261 0.000 0.203 164 G C 0.672 175.599 174.900 0.045 0.000 0.999 164 G CA 0.437 45.556 45.100 0.032 0.000 0.649 164 G HN 0.878 nan 8.290 nan 0.000 0.489 165 S N -0.375 115.354 115.700 0.048 0.000 2.555 165 S HA 0.252 2.165 4.470 -4.261 0.000 0.230 165 S C 0.522 175.152 174.600 0.051 0.000 0.978 165 S CA 0.809 59.034 58.200 0.042 0.000 0.934 165 S CB 0.116 63.339 63.200 0.038 0.000 0.766 165 S HN 0.484 nan 8.310 nan 0.000 0.533 166 L N 2.012 123.284 121.223 0.082 0.000 2.356 166 L HA 0.379 2.162 4.340 -4.261 0.000 0.264 166 L C 0.772 177.690 176.870 0.080 0.000 1.029 166 L CA -0.051 54.832 54.840 0.071 0.000 0.897 166 L CB 0.860 42.985 42.059 0.110 0.000 1.256 166 L HN 0.061 nan 8.230 nan 0.000 0.444 167 S N -0.122 115.594 115.700 0.027 0.000 2.539 167 S HA 0.207 2.120 4.470 -4.261 0.000 0.226 167 S C 0.867 175.439 174.600 -0.047 0.000 1.054 167 S CA -0.104 58.102 58.200 0.010 0.000 0.910 167 S CB 0.114 63.317 63.200 0.005 0.000 0.818 167 S HN 0.457 nan 8.310 nan 0.000 0.490 168 S N 1.488 117.154 115.700 -0.056 0.000 2.505 168 S HA 0.581 2.495 4.470 -4.261 0.000 0.276 168 S C 0.630 175.155 174.600 -0.125 0.000 1.274 168 S CA 0.622 58.773 58.200 -0.082 0.000 1.053 168 S CB -0.172 62.994 63.200 -0.057 0.000 0.919 168 S HN 1.321 nan 8.310 nan 0.000 0.490 172 H N 0.620 119.611 119.070 -0.132 0.000 3.013 172 H HA 0.586 2.582 4.556 -4.266 0.000 0.326 172 H C -0.637 174.422 175.328 -0.450 0.000 0.973 172 H CA -0.318 55.535 56.048 -0.324 0.000 1.369 172 H CB 1.897 31.416 29.762 -0.405 0.000 1.598 172 H HN 0.628 nan 8.280 nan 0.000 0.518 173 T N 4.515 118.905 114.554 -0.274 0.000 2.749 173 T HA 0.271 2.065 4.350 -4.261 0.000 0.287 173 T C -0.288 174.191 174.700 -0.368 0.000 0.970 173 T CA -0.536 61.451 62.100 -0.190 0.000 0.980 173 T CB 0.074 68.927 68.868 -0.025 0.000 0.924 173 T HN 0.214 nan 8.240 nan 0.000 0.456 174 F N 3.739 123.757 119.950 0.114 0.000 2.394 174 F HA 0.399 2.364 4.527 -4.270 0.000 0.340 174 F C -1.671 174.180 175.800 0.085 0.000 1.105 174 F CA -2.676 55.376 58.000 0.087 0.000 1.124 174 F CB -0.074 38.970 39.000 0.072 0.000 1.145 174 F HN 0.342 nan 8.300 nan 0.000 0.505 175 P HA -0.034 nan 4.420 nan 0.000 0.269 175 P C -0.720 176.689 177.300 0.182 0.000 1.185 175 P CA -0.029 63.166 63.100 0.158 0.000 0.769 175 P CB 0.360 32.140 31.700 0.134 0.000 0.809 176 A N 2.103 125.016 122.820 0.155 0.000 2.371 176 A HA 0.494 2.257 4.320 -4.261 0.000 0.257 176 A C -0.323 177.392 177.584 0.218 0.000 1.089 176 A CA -0.158 51.995 52.037 0.194 0.000 0.794 176 A CB 0.285 19.342 19.000 0.096 0.000 1.029 176 A HN 0.354 nan 8.150 nan 0.000 0.488 177 V N 2.153 122.207 119.914 0.233 0.000 2.876 177 V HA 0.447 2.010 4.120 -4.261 0.000 0.312 177 V C -0.944 175.215 176.094 0.109 0.000 1.085 177 V CA -0.643 61.752 62.300 0.159 0.000 0.945 177 V CB 1.786 33.665 31.823 0.092 0.000 1.017 177 V HN 0.814 nan 8.190 nan 0.000 0.428 178 L N 3.966 125.192 121.223 0.005 0.000 2.296 178 L HA 0.616 2.399 4.340 -4.261 0.000 0.286 178 L C -0.219 176.571 176.870 -0.134 0.000 1.023 178 L CA 0.051 54.766 54.840 -0.209 0.000 0.812 178 L CB 1.587 43.495 42.059 -0.252 0.000 1.223 178 L HN 0.850 nan 8.230 nan 0.000 0.421 179 Q N 3.451 123.151 119.800 -0.167 0.000 2.932 179 Q HA 0.655 2.438 4.340 -4.261 0.000 0.248 179 Q C -0.196 175.726 176.000 -0.130 0.000 0.982 179 Q CA -0.602 55.138 55.803 -0.104 0.000 0.730 179 Q CB 0.904 29.604 28.738 -0.064 0.000 1.249 179 Q HN 0.605 nan 8.270 nan 0.000 0.476 184 L N 1.424 122.466 121.223 -0.302 0.000 2.322 184 L HA 0.472 2.255 4.340 -4.261 0.000 0.279 184 L C -0.523 176.093 176.870 -0.425 0.000 1.036 184 L CA -0.796 53.890 54.840 -0.258 0.000 0.807 184 L CB 1.027 43.019 42.059 -0.112 0.000 1.226 184 L HN -0.163 nan 8.230 nan 0.000 0.433 185 Y N 0.238 120.345 120.300 -0.321 0.000 2.519 185 Y HA 0.547 2.540 4.550 -4.262 0.000 0.324 185 Y C 0.391 176.108 175.900 -0.305 0.000 1.214 185 Y CA -0.524 57.304 58.100 -0.454 0.000 1.260 185 Y CB 1.957 39.809 38.460 -1.013 0.000 1.311 185 Y HN 0.385 nan 8.280 nan 0.000 0.505 186 T N 2.513 117.122 114.554 0.092 0.000 2.952 186 T HA 0.532 2.325 4.350 -4.261 0.000 0.305 186 T C -1.673 173.194 174.700 0.278 0.000 1.064 186 T CA -0.637 61.593 62.100 0.216 0.000 1.008 186 T CB 1.336 70.288 68.868 0.141 0.000 1.078 186 T HN 0.543 nan 8.240 nan 0.000 0.459 187 L N 2.527 123.953 121.223 0.339 0.000 2.354 187 L HA 0.927 2.711 4.340 -4.261 0.000 0.264 187 L C -0.921 176.083 176.870 0.224 0.000 1.008 187 L CA -0.330 54.675 54.840 0.275 0.000 0.819 187 L CB 1.994 44.212 42.059 0.266 0.000 1.339 187 L HN 0.806 nan 8.230 nan 0.000 0.420 188 S N 1.446 117.309 115.700 0.271 0.000 2.541 188 S HA 0.785 2.698 4.470 -4.261 0.000 0.271 188 S C -0.963 173.909 174.600 0.454 0.000 1.133 188 S CA -0.716 57.668 58.200 0.306 0.000 0.876 188 S CB 1.683 65.025 63.200 0.237 0.000 1.105 188 S HN 0.705 nan 8.310 nan 0.000 0.470 189 S N 0.636 116.586 115.700 0.416 0.000 2.595 189 S HA 0.910 2.824 4.470 -4.261 0.000 0.281 189 S C -1.063 173.856 174.600 0.530 0.000 1.117 189 S CA -0.324 58.158 58.200 0.472 0.000 0.873 189 S CB 1.543 65.012 63.200 0.448 0.000 1.108 189 S HN 1.514 nan 8.310 nan 0.000 0.477 190 S N 1.051 116.984 115.700 0.388 0.000 2.569 190 S HA 0.858 2.771 4.470 -4.261 0.000 0.280 190 S C -1.261 173.197 174.600 -0.237 0.000 1.111 190 S CA -0.722 57.554 58.200 0.126 0.000 0.887 190 S CB 1.435 64.749 63.200 0.190 0.000 1.095 190 S HN 1.058 nan 8.310 nan 0.000 0.476 191 V N 1.014 120.560 119.914 -0.613 0.000 2.888 191 V HA 0.744 2.307 4.120 -4.261 0.000 0.309 191 V C -1.060 174.776 176.094 -0.430 0.000 1.114 191 V CA -0.146 61.733 62.300 -0.701 0.000 0.940 191 V CB 2.349 33.357 31.823 -1.359 0.000 1.021 191 V HN 1.132 nan 8.190 nan 0.000 0.426 192 T N 5.570 119.958 114.554 -0.277 0.000 2.771 192 T HA 0.723 2.516 4.350 -4.261 0.000 0.281 192 T C -0.675 173.940 174.700 -0.141 0.000 0.982 192 T CA -0.259 61.741 62.100 -0.166 0.000 0.978 192 T CB 1.195 70.010 68.868 -0.089 0.000 0.930 192 T HN 1.136 nan 8.240 nan 0.000 0.447 193 V N 0.692 120.550 119.914 -0.095 0.000 2.971 193 V HA 0.695 2.259 4.120 -4.261 0.000 0.309 193 V C 0.212 176.313 176.094 0.013 0.000 1.130 193 V CA -1.255 61.023 62.300 -0.037 0.000 0.964 193 V CB 1.332 33.145 31.823 -0.015 0.000 1.029 193 V HN 0.810 nan 8.190 nan 0.000 0.427 194 T N 1.730 116.300 114.554 0.026 0.000 2.791 194 T HA 0.101 1.894 4.350 -4.261 0.000 0.323 194 T C 1.374 176.117 174.700 0.072 0.000 1.082 194 T CA 0.451 62.575 62.100 0.039 0.000 1.084 194 T CB 0.579 69.463 68.868 0.027 0.000 0.992 194 T HN 0.897 nan 8.240 nan 0.000 0.547 195 S N 0.573 116.310 115.700 0.062 0.000 2.481 195 S HA -0.002 1.911 4.470 -4.261 0.000 0.231 195 S C 1.331 175.961 174.600 0.050 0.000 0.996 195 S CA 0.290 58.533 58.200 0.072 0.000 0.942 195 S CB -0.197 63.033 63.200 0.050 0.000 0.768 195 S HN 0.815 nan 8.310 nan 0.000 0.520 199 W N 4.923 126.221 121.300 -0.002 0.000 2.551 199 W HA 0.665 5.346 4.660 0.036 0.000 0.330 199 W C -3.138 173.385 176.519 0.006 0.000 1.063 199 W CA -1.829 55.520 57.345 0.006 0.000 1.222 199 W CB 1.292 30.754 29.460 0.003 0.000 1.349 199 W HN 0.023 nan 8.180 nan 0.000 0.536 203 Q N 1.434 121.236 119.800 0.003 0.000 2.382 203 Q HA 0.633 2.416 4.340 -4.261 0.000 0.229 203 Q C -0.921 175.161 176.000 0.137 0.000 1.006 203 Q CA 0.071 55.914 55.803 0.067 0.000 0.916 203 Q CB 0.995 29.788 28.738 0.092 0.000 1.235 203 Q HN 0.319 nan 8.270 nan 0.000 0.512 204 S N 0.923 116.722 115.700 0.165 0.000 2.501 204 S HA 0.601 2.515 4.470 -4.261 0.000 0.301 204 S C -0.606 174.146 174.600 0.253 0.000 1.096 204 S CA -0.605 57.737 58.200 0.236 0.000 1.063 204 S CB 0.772 64.061 63.200 0.148 0.000 1.042 204 S HN 0.367 nan 8.310 nan 0.000 0.494 205 I N 1.983 122.735 120.570 0.304 0.000 2.545 205 I HA 0.503 2.117 4.170 -4.261 0.000 0.292 205 I C -0.129 176.125 176.117 0.228 0.000 1.040 205 I CA -0.412 61.032 61.300 0.241 0.000 1.068 205 I CB 2.478 40.590 38.000 0.186 0.000 1.251 205 I HN 0.495 nan 8.210 nan 0.000 0.424 209 N N 3.593 122.077 118.700 -0.359 0.000 2.407 209 N HA 0.688 2.871 4.740 -4.261 0.000 0.277 209 N C -0.943 174.419 175.510 -0.246 0.000 0.995 209 N CA -0.577 52.337 53.050 -0.227 0.000 0.903 209 N CB 2.033 40.426 38.487 -0.156 0.000 1.218 209 N HN 0.616 nan 8.380 nan 0.000 0.487 210 V N 0.517 120.308 119.914 -0.205 0.000 2.495 210 V HA 0.866 2.429 4.120 -4.261 0.000 0.298 210 V C -0.267 175.738 176.094 -0.147 0.000 1.031 210 V CA -0.933 61.247 62.300 -0.200 0.000 0.871 210 V CB 1.441 33.134 31.823 -0.217 0.000 0.988 210 V HN 0.839 nan 8.190 nan 0.000 0.432 211 A N 2.803 125.544 122.820 -0.130 0.000 2.331 211 A HA 0.667 2.430 4.320 -4.261 0.000 0.320 211 A C -0.579 176.970 177.584 -0.057 0.000 1.138 211 A CA -0.472 51.511 52.037 -0.088 0.000 0.790 211 A CB 0.675 19.623 19.000 -0.086 0.000 1.206 211 A HN 1.008 nan 8.150 nan 0.000 0.470 212 H N 5.795 124.778 119.070 -0.144 0.000 2.530 212 H HA 0.261 2.260 4.556 -4.261 0.000 0.246 212 H C -2.030 173.241 175.328 -0.095 0.000 1.346 212 H CA -1.923 54.036 56.048 -0.148 0.000 1.424 212 H CB 1.475 31.143 29.762 -0.155 0.000 1.445 212 H HN 0.491 nan 8.280 nan 0.000 0.511 213 P HA -0.171 nan 4.420 nan 0.000 0.216 213 P C 1.267 178.385 177.300 -0.305 0.000 1.150 213 P CA 1.294 64.262 63.100 -0.220 0.000 0.843 213 P CB 0.087 31.694 31.700 -0.155 0.000 0.787 214 A N 0.036 122.554 122.820 -0.503 0.000 2.272 214 A HA -0.051 1.712 4.320 -4.261 0.000 0.213 214 A C 1.648 179.060 177.584 -0.287 0.000 1.183 214 A CA 1.667 53.459 52.037 -0.409 0.000 0.719 214 A CB -1.079 17.651 19.000 -0.449 0.000 0.771 214 A HN 0.452 nan 8.150 nan 0.000 0.484 215 S N -3.936 111.613 115.700 -0.251 0.000 2.904 215 S HA 0.264 2.177 4.470 -4.261 0.000 0.260 215 S C 0.440 175.016 174.600 -0.039 0.000 1.000 215 S CA 0.656 58.819 58.200 -0.061 0.000 1.274 215 S CB -0.458 62.787 63.200 0.075 0.000 1.196 215 S HN 0.840 nan 8.310 nan 0.000 0.678 216 S N 1.171 116.825 115.700 -0.076 0.000 3.561 216 S HA -0.144 1.769 4.470 -4.261 0.000 0.318 216 S C 0.244 174.825 174.600 -0.031 0.000 1.181 216 S CA 1.094 59.263 58.200 -0.052 0.000 0.916 216 S CB -2.457 60.722 63.200 -0.036 0.000 0.966 216 S HN 0.837 nan 8.310 nan 0.000 0.550 217 T N 1.595 116.139 114.554 -0.016 0.000 2.817 217 T HA 0.549 2.342 4.350 -4.261 0.000 0.293 217 T C -0.011 174.675 174.700 -0.024 0.000 0.964 217 T CA -0.304 61.796 62.100 -0.000 0.000 1.085 217 T CB 1.381 70.276 68.868 0.045 0.000 0.921 217 T HN 0.253 nan 8.240 nan 0.000 0.502 218 K N 2.310 122.689 120.400 -0.034 0.000 2.613 218 K HA 0.601 2.364 4.320 -4.261 0.000 0.248 218 K C -1.715 174.854 176.600 -0.053 0.000 0.959 218 K CA -0.478 55.780 56.287 -0.048 0.000 0.855 218 K CB 1.290 33.765 32.500 -0.042 0.000 1.143 218 K HN 0.411 nan 8.250 nan 0.000 0.437 219 V N 3.453 123.323 119.914 -0.073 0.000 2.623 219 V HA 0.364 1.928 4.120 -4.261 0.000 0.304 219 V C -1.316 174.723 176.094 -0.092 0.000 1.054 219 V CA -0.878 61.375 62.300 -0.078 0.000 0.882 219 V CB 2.132 33.897 31.823 -0.097 0.000 1.002 219 V HN 0.767 nan 8.190 nan 0.000 0.424 220 D N 3.541 123.900 120.400 -0.068 0.000 2.308 220 D HA 0.646 2.729 4.640 -4.261 0.000 0.242 220 D C -0.604 175.668 176.300 -0.047 0.000 1.059 220 D CA -0.512 53.449 54.000 -0.065 0.000 0.830 220 D CB 1.751 42.527 40.800 -0.040 0.000 1.161 220 D HN 0.222 nan 8.370 nan 0.000 0.494 221 K N 1.709 122.075 120.400 -0.057 0.000 2.535 221 K HA 0.297 2.060 4.320 -4.261 0.000 0.253 221 K C -1.023 175.589 176.600 0.019 0.000 0.953 221 K CA -0.685 55.589 56.287 -0.023 0.000 0.863 221 K CB 1.131 33.597 32.500 -0.056 0.000 1.111 221 K HN 0.144 nan 8.250 nan 0.000 0.431 222 K N 4.075 124.512 120.400 0.061 0.000 2.201 222 K HA 0.332 2.096 4.320 -4.261 0.000 0.278 222 K C -0.244 176.443 176.600 0.144 0.000 1.027 222 K CA -0.595 55.758 56.287 0.111 0.000 0.909 222 K CB 0.640 33.211 32.500 0.119 0.000 1.062 222 K HN 0.440 nan 8.250 nan 0.000 0.465 227 P HA 0.186 nan 4.420 nan 0.000 0.249 227 P C -0.137 177.267 177.300 0.175 0.000 1.229 227 P CA 0.567 63.865 63.100 0.330 0.000 0.788 227 P CB 0.276 32.048 31.700 0.120 0.000 1.072 228 R N 0.000 120.582 120.500 0.137 0.000 2.786 228 R HA 0.000 1.783 4.340 -4.261 0.000 0.208 228 R CA 0.000 nan 56.100 nan 0.000 0.921 228 R CB 0.000 nan 30.300 nan 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535