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 2fx7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.934 176.000 -0.110 0.000 1.003 1 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 V N 2.577 122.356 119.914 -0.225 0.000 2.470 2 V HA 0.309 4.429 4.120 0.000 0.000 0.276 2 V C -0.071 175.876 176.094 -0.245 0.000 1.040 2 V CA 0.136 62.233 62.300 -0.337 0.000 1.008 2 V CB 1.010 32.368 31.823 -0.776 0.000 0.990 2 V HN 0.681 nan 8.190 nan 0.000 0.477 3 Q N 4.900 124.619 119.800 -0.135 0.000 2.356 3 Q HA 0.667 5.008 4.340 0.000 0.000 0.270 3 Q C -1.757 174.214 176.000 -0.049 0.000 1.058 3 Q CA -0.788 54.977 55.803 -0.062 0.000 0.802 3 Q CB 2.065 30.782 28.738 -0.034 0.000 1.303 3 Q HN 0.720 nan 8.270 nan 0.000 0.444 4 L N 3.549 124.762 121.223 -0.017 0.000 2.325 4 L HA 0.607 4.947 4.340 0.000 0.000 0.281 4 L C -1.010 175.860 176.870 -0.000 0.000 1.004 4 L CA -1.007 53.818 54.840 -0.025 0.000 0.823 4 L CB 1.933 43.968 42.059 -0.041 0.000 1.236 4 L HN 0.382 nan 8.230 nan 0.000 0.415 5 V N 3.195 123.101 119.914 -0.013 0.000 2.409 5 V HA 0.372 4.492 4.120 0.000 0.000 0.291 5 V C -0.152 175.949 176.094 0.012 0.000 1.020 5 V CA -0.626 61.678 62.300 0.006 0.000 0.848 5 V CB 1.676 33.497 31.823 -0.003 0.000 0.990 5 V HN 0.753 nan 8.190 nan 0.000 0.430 6 Q N 1.775 121.600 119.800 0.041 0.000 2.193 6 Q HA 0.551 4.891 4.340 0.000 0.000 0.246 6 Q C 0.301 176.336 176.000 0.059 0.000 0.959 6 Q CA -0.592 55.254 55.803 0.072 0.000 0.904 6 Q CB 1.820 30.629 28.738 0.117 0.000 1.238 6 Q HN 0.887 nan 8.270 nan 0.000 0.469 7 S N -0.219 115.524 115.700 0.071 0.000 2.596 7 S HA 0.384 4.854 4.470 0.000 0.000 0.260 7 S C 0.515 175.137 174.600 0.037 0.000 1.336 7 S CA -0.596 57.633 58.200 0.048 0.000 0.993 7 S CB 0.493 63.725 63.200 0.053 0.000 0.923 7 S HN 0.708 nan 8.310 nan 0.000 0.567 8 G N -0.289 108.523 108.800 0.020 0.000 2.634 8 G HA2 0.502 4.462 3.960 0.000 0.000 0.255 8 G HA3 0.502 4.462 3.960 0.000 0.000 0.255 8 G C 0.236 175.138 174.900 0.002 0.000 1.205 8 G CA -0.507 44.598 45.100 0.009 0.000 0.884 8 G HN 1.202 nan 8.290 nan 0.000 0.549 9 A N -0.276 122.541 122.820 -0.006 0.000 2.520 9 A HA 0.472 4.792 4.320 0.000 0.000 0.235 9 A C 0.365 177.942 177.584 -0.012 0.000 1.065 9 A CA 0.420 52.451 52.037 -0.010 0.000 0.764 9 A CB 0.163 19.149 19.000 -0.023 0.000 1.002 9 A HN 0.656 nan 8.150 nan 0.000 0.502 10 E N 0.071 120.266 120.200 -0.009 0.000 2.356 10 E HA 0.494 4.844 4.350 0.000 0.000 0.275 10 E C -1.681 174.931 176.600 0.020 0.000 0.904 10 E CA -0.787 55.611 56.400 -0.004 0.000 0.757 10 E CB 2.368 32.055 29.700 -0.022 0.000 1.232 10 E HN 0.370 nan 8.360 nan 0.000 0.442 11 V N 3.248 123.190 119.914 0.047 0.000 2.398 11 V HA 0.386 4.506 4.120 0.000 0.000 0.286 11 V C -0.399 175.748 176.094 0.089 0.000 1.026 11 V CA -0.656 61.712 62.300 0.113 0.000 0.868 11 V CB 1.294 33.238 31.823 0.202 0.000 0.982 11 V HN 0.470 nan 8.190 nan 0.000 0.443 12 K N 4.154 124.604 120.400 0.083 0.000 2.371 12 K HA 0.609 4.929 4.320 0.000 0.000 0.251 12 K C -0.610 176.019 176.600 0.048 0.000 0.934 12 K CA -0.977 55.335 56.287 0.042 0.000 0.798 12 K CB 2.288 34.789 32.500 0.003 0.000 1.204 12 K HN 0.405 nan 8.250 nan 0.000 0.427 13 R N 1.250 121.765 120.500 0.026 0.000 2.582 13 R HA 0.300 4.640 4.340 0.000 0.000 0.271 13 R C -2.276 174.028 176.300 0.007 0.000 1.078 13 R CA -2.406 53.702 56.100 0.013 0.000 1.127 13 R CB -0.608 29.692 30.300 0.001 0.000 1.038 13 R HN 0.309 nan 8.270 nan 0.000 0.500 14 P HA 0.039 nan 4.420 nan 0.000 0.265 14 P C 0.643 177.941 177.300 -0.003 0.000 1.193 14 P CA 0.954 64.055 63.100 0.003 0.000 0.765 14 P CB 0.516 32.215 31.700 -0.002 0.000 0.823 15 G N 1.623 110.421 108.800 -0.003 0.000 2.217 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 15 G C 0.546 175.436 174.900 -0.016 0.000 0.990 15 G CA 0.369 45.464 45.100 -0.009 0.000 0.627 15 G HN 0.776 nan 8.290 nan 0.000 0.522 16 S N -0.388 115.302 115.700 -0.017 0.000 2.652 16 S HA 0.776 5.246 4.470 0.000 0.000 0.267 16 S C 0.260 174.834 174.600 -0.042 0.000 1.201 16 S CA 0.600 58.784 58.200 -0.027 0.000 0.996 16 S CB 1.786 64.972 63.200 -0.024 0.000 1.054 16 S HN 0.871 nan 8.310 nan 0.000 0.561 17 S N -0.396 115.270 115.700 -0.057 0.000 2.532 17 S HA 0.690 5.160 4.470 0.000 0.000 0.301 17 S C -1.044 173.495 174.600 -0.103 0.000 1.083 17 S CA -0.698 57.452 58.200 -0.083 0.000 1.025 17 S CB 1.565 64.714 63.200 -0.084 0.000 1.056 17 S HN 0.794 nan 8.310 nan 0.000 0.494 18 V N 2.542 122.366 119.914 -0.149 0.000 2.680 18 V HA 0.747 4.867 4.120 0.000 0.000 0.309 18 V C -0.872 175.090 176.094 -0.220 0.000 1.052 18 V CA -0.100 62.093 62.300 -0.177 0.000 0.908 18 V CB 2.200 33.888 31.823 -0.225 0.000 1.001 18 V HN 0.914 nan 8.190 nan 0.000 0.431 19 T N 5.487 119.933 114.554 -0.181 0.000 2.812 19 T HA 0.628 4.979 4.350 0.000 0.000 0.282 19 T C -0.863 173.751 174.700 -0.143 0.000 0.990 19 T CA -0.296 61.702 62.100 -0.169 0.000 0.960 19 T CB 1.434 70.240 68.868 -0.104 0.000 0.948 19 T HN 0.552 nan 8.240 nan 0.000 0.438 20 V N 3.374 123.157 119.914 -0.218 0.000 2.555 20 V HA 0.734 4.854 4.120 0.000 0.000 0.302 20 V C 0.213 176.317 176.094 0.017 0.000 1.038 20 V CA -0.880 61.333 62.300 -0.144 0.000 0.887 20 V CB 1.976 33.621 31.823 -0.296 0.000 0.991 20 V HN 1.025 nan 8.190 nan 0.000 0.434 21 S N 2.498 118.283 115.700 0.142 0.000 2.621 21 S HA 0.730 5.200 4.470 0.000 0.000 0.302 21 S C -0.647 174.050 174.600 0.162 0.000 1.093 21 S CA -0.722 57.529 58.200 0.084 0.000 1.017 21 S CB 1.839 65.043 63.200 0.007 0.000 1.077 21 S HN 1.005 nan 8.310 nan 0.000 0.517 22 c N 2.458 121.071 118.600 0.022 0.000 2.620 22 c HA 0.617 5.187 4.570 0.000 0.000 0.356 22 c C -0.710 173.316 174.090 -0.106 0.000 1.082 22 c CA -0.544 55.774 56.329 -0.017 0.000 1.293 22 c CB -0.017 42.429 42.510 -0.106 0.000 1.836 22 c HN 1.087 nan 8.230 nan 0.000 0.453 23 K N 4.461 124.803 120.400 -0.097 0.000 2.211 23 K HA 0.742 5.063 4.320 0.000 0.000 0.275 23 K C -0.107 176.434 176.600 -0.099 0.000 1.024 23 K CA -0.075 56.135 56.287 -0.128 0.000 0.887 23 K CB 1.300 33.736 32.500 -0.106 0.000 1.084 23 K HN 0.856 nan 8.250 nan 0.000 0.463 24 A N 2.519 125.267 122.820 -0.119 0.000 2.312 24 A HA 0.563 4.883 4.320 0.000 0.000 0.328 24 A C -0.879 176.657 177.584 -0.080 0.000 1.158 24 A CA -0.619 51.383 52.037 -0.059 0.000 0.821 24 A CB 1.022 20.064 19.000 0.070 0.000 1.170 24 A HN 0.761 nan 8.150 nan 0.000 0.490 25 S N 0.496 116.162 115.700 -0.057 0.000 2.575 25 S HA 0.820 5.290 4.470 0.000 0.000 0.278 25 S C -0.172 174.398 174.600 -0.050 0.000 1.139 25 S CA -0.049 58.119 58.200 -0.053 0.000 0.954 25 S CB 0.996 64.166 63.200 -0.050 0.000 1.054 25 S HN 2.735 nan 8.310 nan 0.000 0.483 26 G N 0.871 109.651 108.800 -0.033 0.000 2.719 26 G HA2 0.451 4.412 3.960 0.000 0.000 0.686 26 G HA3 0.451 4.412 3.960 0.000 0.000 0.686 26 G C 0.578 175.463 174.900 -0.025 0.000 1.201 26 G CA -0.088 44.990 45.100 -0.036 0.000 0.768 26 G HN 2.644 nan 8.290 nan 0.000 0.629 27 G N -0.012 108.785 108.800 -0.006 0.000 2.806 27 G HA2 0.249 4.210 3.960 0.000 0.000 0.236 27 G HA3 0.249 4.210 3.960 0.000 0.000 0.236 27 G C 0.439 175.412 174.900 0.122 0.000 1.387 27 G CA 0.594 45.713 45.100 0.032 0.000 0.884 27 G HN 2.128 nan 8.290 nan 0.000 0.560 28 S N -0.763 115.087 115.700 0.249 0.000 2.586 28 S HA 0.588 5.058 4.470 0.000 0.000 0.274 28 S C 0.569 175.381 174.600 0.353 0.000 1.281 28 S CA 0.419 58.789 58.200 0.284 0.000 1.035 28 S CB 1.594 64.948 63.200 0.256 0.000 0.962 28 S HN 0.906 nan 8.310 nan 0.000 0.512 29 F N 1.770 121.783 119.950 0.104 0.000 2.514 29 F HA 0.165 4.692 4.527 0.000 0.000 0.281 29 F C 2.127 177.957 175.800 0.050 0.000 1.060 29 F CA 0.603 58.649 58.000 0.076 0.000 1.397 29 F CB -0.399 38.618 39.000 0.029 0.000 1.129 29 F HN 0.534 nan 8.300 nan 0.000 0.620 30 S N -0.373 115.305 115.700 -0.037 0.000 2.406 30 S HA -0.122 4.349 4.470 0.000 0.000 0.228 30 S C 1.660 176.127 174.600 -0.222 0.000 1.020 30 S CA 1.680 59.784 58.200 -0.161 0.000 0.965 30 S CB -0.672 62.528 63.200 -0.001 0.000 0.798 30 S HN 0.593 nan 8.310 nan 0.000 0.488 31 T N -1.367 113.027 114.554 -0.267 0.000 3.134 31 T HA 0.333 4.683 4.350 0.000 0.000 0.260 31 T C -0.313 174.078 174.700 -0.515 0.000 1.027 31 T CA -0.323 61.549 62.100 -0.380 0.000 0.913 31 T CB -0.225 68.381 68.868 -0.436 0.000 1.046 31 T HN 0.121 nan 8.240 nan 0.000 0.553 32 Y N 1.435 121.662 120.300 -0.121 0.000 2.429 32 Y HA 0.695 5.245 4.550 0.000 0.000 0.342 32 Y C 0.372 176.190 175.900 -0.135 0.000 1.004 32 Y CA -2.048 55.996 58.100 -0.093 0.000 1.075 32 Y CB 1.432 39.857 38.460 -0.059 0.000 1.214 32 Y HN 0.210 nan 8.280 nan 0.000 0.455 33 A N 4.070 126.946 122.820 0.092 0.000 2.409 33 A HA 0.496 4.816 4.320 0.000 0.000 0.262 33 A C -0.998 176.557 177.584 -0.049 0.000 1.113 33 A CA -0.342 51.703 52.037 0.014 0.000 0.790 33 A CB 0.162 19.200 19.000 0.064 0.000 1.046 33 A HN 0.637 nan 8.150 nan 0.000 0.496 34 L N 2.771 123.928 121.223 -0.109 0.000 2.333 34 L HA 0.645 4.985 4.340 0.000 0.000 0.280 34 L C -0.401 176.333 176.870 -0.227 0.000 1.004 34 L CA 0.120 54.829 54.840 -0.218 0.000 0.820 34 L CB 1.524 43.460 42.059 -0.205 0.000 1.247 34 L HN 0.717 nan 8.230 nan 0.000 0.416 35 S N 3.502 118.939 115.700 -0.438 0.000 2.689 35 S HA 0.659 5.129 4.470 0.000 0.000 0.306 35 S C -1.575 172.680 174.600 -0.574 0.000 1.104 35 S CA -0.377 57.617 58.200 -0.344 0.000 0.973 35 S CB 1.631 64.671 63.200 -0.266 0.000 1.121 35 S HN 0.595 nan 8.310 nan 0.000 0.523 36 W N 0.887 122.031 121.300 -0.260 0.000 2.656 36 W HA 0.676 5.336 4.660 0.000 0.000 0.327 36 W C -1.175 175.248 176.519 -0.161 0.000 1.041 36 W CA -0.488 56.750 57.345 -0.179 0.000 1.229 36 W CB 1.400 30.775 29.460 -0.141 0.000 1.397 36 W HN 0.280 nan 8.180 nan 0.000 0.479 37 V N 4.289 124.335 119.914 0.220 0.000 2.638 37 V HA 0.597 4.717 4.120 0.000 0.000 0.306 37 V C -0.187 176.089 176.094 0.304 0.000 1.052 37 V CA -1.253 61.218 62.300 0.285 0.000 0.885 37 V CB 1.742 33.825 31.823 0.434 0.000 0.999 37 V HN 0.600 nan 8.190 nan 0.000 0.424 38 R N 3.243 123.814 120.500 0.117 0.000 2.873 38 R HA 0.857 5.198 4.340 0.000 0.000 0.264 38 R C -0.975 175.336 176.300 0.019 0.000 1.026 38 R CA -0.924 55.095 56.100 -0.135 0.000 1.002 38 R CB 2.214 32.081 30.300 -0.721 0.000 1.174 38 R HN 0.635 nan 8.270 nan 0.000 0.488 39 Q N 1.478 121.255 119.800 -0.038 0.000 2.309 39 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 39 Q C -1.567 174.438 176.000 0.010 0.000 0.938 39 Q CA -0.523 55.316 55.803 0.062 0.000 0.789 39 Q CB 2.143 30.994 28.738 0.188 0.000 1.313 39 Q HN 0.867 nan 8.270 nan 0.000 0.438 40 A N 4.648 127.481 122.820 0.023 0.000 2.386 40 A HA 0.537 4.858 4.320 0.000 0.000 0.248 40 A C -2.317 175.302 177.584 0.058 0.000 1.082 40 A CA -1.155 50.905 52.037 0.038 0.000 0.789 40 A CB -0.120 18.915 19.000 0.057 0.000 1.025 40 A HN 0.592 nan 8.150 nan 0.000 0.490 41 P HA 0.147 nan 4.420 nan 0.000 0.258 41 P C 0.992 178.333 177.300 0.068 0.000 1.172 41 P CA 2.191 65.334 63.100 0.072 0.000 0.762 41 P CB 0.287 32.040 31.700 0.089 0.000 0.764 42 G N 2.389 111.227 108.800 0.063 0.000 2.168 42 G HA2 -0.297 3.664 3.960 0.000 0.000 0.263 42 G HA3 -0.297 3.664 3.960 0.000 0.000 0.263 42 G C 0.323 175.256 174.900 0.054 0.000 0.977 42 G CA 0.584 45.718 45.100 0.057 0.000 0.659 42 G HN 0.775 nan 8.290 nan 0.000 0.533 43 R N -0.387 120.149 120.500 0.059 0.000 2.843 43 R HA 0.776 5.117 4.340 0.000 0.000 0.232 43 R C 0.868 177.206 176.300 0.064 0.000 1.305 43 R CA -0.132 56.003 56.100 0.060 0.000 1.096 43 R CB 0.466 30.805 30.300 0.065 0.000 1.455 43 R HN 0.505 nan 8.270 nan 0.000 0.520 44 G N 0.194 109.035 108.800 0.069 0.000 2.557 44 G HA2 0.402 4.362 3.960 0.000 0.000 0.292 44 G HA3 0.402 4.362 3.960 0.000 0.000 0.292 44 G C -0.476 174.487 174.900 0.106 0.000 1.237 44 G CA -1.231 43.914 45.100 0.075 0.000 0.978 44 G HN 0.385 nan 8.290 nan 0.000 0.498 45 L N -0.089 121.207 121.223 0.121 0.000 2.397 45 L HA 0.385 4.725 4.340 0.000 0.000 0.271 45 L C 0.366 177.368 176.870 0.221 0.000 1.148 45 L CA -0.025 54.925 54.840 0.183 0.000 0.825 45 L CB 1.056 43.235 42.059 0.200 0.000 1.117 45 L HN 0.538 nan 8.230 nan 0.000 0.456 46 E N 2.398 122.755 120.200 0.261 0.000 2.244 46 E HA 0.133 4.483 4.350 0.000 0.000 0.260 46 E C -1.586 175.242 176.600 0.380 0.000 0.884 46 E CA -0.777 55.807 56.400 0.307 0.000 0.777 46 E CB 1.253 31.119 29.700 0.278 0.000 1.197 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 6.781 128.245 121.300 0.272 0.000 2.303 47 W HA 0.152 4.812 4.660 0.000 0.000 0.318 47 W C 0.184 176.885 176.519 0.304 0.000 1.362 47 W CA 0.097 57.615 57.345 0.289 0.000 1.234 47 W CB 0.676 30.316 29.460 0.300 0.000 1.248 47 W HN 0.713 nan 8.180 nan 0.000 0.546 48 M N 4.618 123.942 119.600 -0.460 0.000 2.657 48 M HA 0.349 4.829 4.480 0.000 0.000 0.262 48 M C 1.009 176.794 176.300 -0.858 0.000 1.213 48 M CA 1.057 56.048 55.300 -0.515 0.000 1.182 48 M CB 0.179 32.400 32.600 -0.631 0.000 1.303 48 M HN 0.567 nan 8.290 nan 0.000 0.501 49 G N -0.847 107.110 108.800 -1.406 0.000 2.320 49 G HA2 0.464 4.424 3.960 0.000 0.000 0.297 49 G HA3 0.464 4.424 3.960 0.000 0.000 0.297 49 G C -1.603 173.133 174.900 -0.272 0.000 1.344 49 G CA -0.418 44.083 45.100 -0.998 0.000 0.851 49 G HN 0.367 nan 8.290 nan 0.000 0.567 50 G N -2.113 106.777 108.800 0.150 0.000 2.687 50 G HA2 0.926 4.887 3.960 0.000 0.000 0.291 50 G HA3 0.926 4.887 3.960 0.000 0.000 0.291 50 G C -1.233 173.757 174.900 0.149 0.000 1.420 50 G CA 0.414 45.642 45.100 0.213 0.000 0.796 50 G HN 1.862 nan 8.290 nan 0.000 0.485 51 V N -0.733 119.239 119.914 0.097 0.000 3.427 51 V HA 0.828 4.949 4.120 0.000 0.000 0.311 51 V C -2.326 173.759 176.094 -0.016 0.000 1.473 51 V CA -1.031 61.296 62.300 0.045 0.000 0.978 51 V CB 1.824 33.697 31.823 0.083 0.000 1.101 51 V HN 0.580 nan 8.190 nan 0.000 0.481 52 P HA 0.267 nan 4.420 nan 0.000 0.330 52 P C 1.097 178.357 177.300 -0.067 0.000 0.964 52 P CA 0.275 63.286 63.100 -0.149 0.000 1.508 52 P CB 0.450 31.909 31.700 -0.401 0.000 1.013 53 L N 0.108 121.276 121.223 -0.091 0.000 2.043 53 L HA -0.116 4.224 4.340 0.000 0.000 0.212 53 L C 1.551 178.403 176.870 -0.030 0.000 1.075 53 L CA 2.182 56.991 54.840 -0.051 0.000 0.752 53 L CB -1.198 40.816 42.059 -0.074 0.000 0.891 53 L HN -0.127 nan 8.230 nan 0.000 0.432 54 L N -0.813 120.388 121.223 -0.037 0.000 2.607 54 L HA 0.130 4.470 4.340 0.000 0.000 0.228 54 L C 0.989 177.852 176.870 -0.013 0.000 1.123 54 L CA 0.651 55.477 54.840 -0.023 0.000 0.890 54 L CB -0.659 41.383 42.059 -0.028 0.000 1.103 54 L HN 0.509 nan 8.230 nan 0.000 0.468 55 T N -1.646 112.903 114.554 -0.009 0.000 4.040 55 T HA -0.309 4.041 4.350 0.000 0.000 0.341 55 T C 0.080 174.777 174.700 -0.005 0.000 0.758 55 T CA 0.731 62.836 62.100 0.008 0.000 1.893 55 T CB -2.477 66.405 68.868 0.024 0.000 1.886 55 T HN 0.388 nan 8.240 nan 0.000 0.833 56 I N 2.451 123.008 120.570 -0.021 0.000 2.312 56 I HA 0.487 4.657 4.170 0.000 0.000 0.291 56 I C 0.765 176.847 176.117 -0.058 0.000 1.031 56 I CA -0.114 61.164 61.300 -0.036 0.000 1.293 56 I CB 1.041 39.023 38.000 -0.029 0.000 1.403 56 I HN 0.591 nan 8.210 nan 0.000 0.484 57 T N 3.449 117.927 114.554 -0.127 0.000 2.927 57 T HA 0.365 4.715 4.350 0.000 0.000 0.281 57 T C -0.344 174.174 174.700 -0.304 0.000 0.998 57 T CA -0.892 61.051 62.100 -0.260 0.000 1.019 57 T CB 1.483 70.034 68.868 -0.527 0.000 1.061 57 T HN 0.746 nan 8.240 nan 0.000 0.518 58 N N 0.671 119.184 118.700 -0.311 0.000 2.599 58 N HA 0.275 5.015 4.740 0.000 0.000 0.283 58 N C -1.986 173.546 175.510 0.037 0.000 1.160 58 N CA -0.559 52.459 53.050 -0.053 0.000 0.869 58 N CB 1.139 39.754 38.487 0.212 0.000 1.448 58 N HN 0.538 nan 8.380 nan 0.000 0.535 59 Y N 1.159 121.555 120.300 0.160 0.000 2.409 59 Y HA 0.575 5.126 4.550 0.000 0.000 0.339 59 Y C 0.598 176.599 175.900 0.169 0.000 1.033 59 Y CA -1.125 57.011 58.100 0.059 0.000 1.094 59 Y CB 1.518 40.015 38.460 0.062 0.000 1.210 59 Y HN 0.474 nan 8.280 nan 0.000 0.456 60 A N 4.347 127.342 122.820 0.291 0.000 2.477 60 A HA 0.287 4.607 4.320 0.000 0.000 0.246 60 A C -1.655 176.097 177.584 0.280 0.000 1.078 60 A CA -1.081 51.200 52.037 0.407 0.000 0.770 60 A CB -0.038 19.226 19.000 0.439 0.000 1.011 60 A HN 0.660 nan 8.150 nan 0.000 0.494 61 P HA -0.219 nan 4.420 nan 0.000 0.217 61 P C 1.638 178.947 177.300 0.015 0.000 1.151 61 P CA 1.546 64.716 63.100 0.116 0.000 0.849 61 P CB 0.057 31.813 31.700 0.093 0.000 0.787 62 R N -1.326 119.120 120.500 -0.090 0.000 2.159 62 R HA -0.122 4.219 4.340 0.000 0.000 0.237 62 R C 1.078 177.061 176.300 -0.528 0.000 1.131 62 R CA 1.420 57.306 56.100 -0.355 0.000 0.982 62 R CB -0.431 29.534 30.300 -0.559 0.000 0.868 62 R HN 0.179 nan 8.270 nan 0.000 0.453 63 F N -0.472 119.485 119.950 0.012 0.000 2.706 63 F HA 0.227 4.755 4.527 0.000 0.000 0.308 63 F C 0.363 176.109 175.800 -0.089 0.000 1.095 63 F CA -0.552 57.417 58.000 -0.052 0.000 1.244 63 F CB 0.040 38.979 39.000 -0.100 0.000 1.063 63 F HN -0.060 nan 8.300 nan 0.000 0.582 64 Q N 1.074 120.942 119.800 0.113 0.000 2.244 64 Q HA 0.387 4.727 4.340 0.000 0.000 0.278 64 Q C 1.049 177.077 176.000 0.047 0.000 1.093 64 Q CA 1.264 57.131 55.803 0.106 0.000 0.916 64 Q CB 0.138 28.972 28.738 0.160 0.000 1.159 64 Q HN 0.551 nan 8.270 nan 0.000 0.384 65 G N 4.150 112.954 108.800 0.008 0.000 2.231 65 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 65 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 65 G C 0.829 175.714 174.900 -0.025 0.000 0.996 65 G CA 0.160 45.262 45.100 0.002 0.000 0.645 65 G HN 0.569 nan 8.290 nan 0.000 0.498 66 R N -0.603 119.873 120.500 -0.040 0.000 2.487 66 R HA 0.486 4.827 4.340 0.000 0.000 0.272 66 R C 0.392 176.623 176.300 -0.115 0.000 0.928 66 R CA 0.057 56.133 56.100 -0.039 0.000 1.077 66 R CB 0.830 31.152 30.300 0.037 0.000 1.265 66 R HN 0.462 nan 8.270 nan 0.000 0.537 67 I N 0.561 120.989 120.570 -0.237 0.000 2.740 67 I HA 0.347 4.517 4.170 0.000 0.000 0.303 67 I C -1.240 174.543 176.117 -0.556 0.000 1.044 67 I CA -0.447 60.603 61.300 -0.415 0.000 1.064 67 I CB 2.645 40.327 38.000 -0.531 0.000 1.249 67 I HN -0.142 nan 8.210 nan 0.000 0.433 68 T N 7.277 121.597 114.554 -0.390 0.000 3.011 68 T HA 0.534 4.884 4.350 0.000 0.000 0.303 68 T C -0.695 173.965 174.700 -0.067 0.000 0.997 68 T CA -0.274 61.723 62.100 -0.172 0.000 1.007 68 T CB 1.164 69.986 68.868 -0.076 0.000 1.017 68 T HN 0.291 nan 8.240 nan 0.000 0.443 69 I N 3.609 124.288 120.570 0.182 0.000 2.406 69 I HA 0.574 4.745 4.170 0.000 0.000 0.290 69 I C 0.448 176.702 176.117 0.228 0.000 0.999 69 I CA -0.656 60.765 61.300 0.203 0.000 1.124 69 I CB 2.041 40.246 38.000 0.342 0.000 1.289 69 I HN 0.696 nan 8.210 nan 0.000 0.441 70 T N 2.316 117.015 114.554 0.241 0.000 2.901 70 T HA 0.906 5.256 4.350 0.000 0.000 0.293 70 T C -0.804 174.100 174.700 0.339 0.000 1.084 70 T CA -0.947 61.300 62.100 0.245 0.000 1.008 70 T CB 2.302 71.285 68.868 0.191 0.000 1.170 70 T HN 0.687 nan 8.240 nan 0.000 0.509 71 A N 1.004 124.007 122.820 0.305 0.000 2.398 71 A HA 0.656 4.976 4.320 0.000 0.000 0.301 71 A C -1.280 176.526 177.584 0.369 0.000 1.041 71 A CA -0.703 51.564 52.037 0.384 0.000 0.711 71 A CB 1.622 20.802 19.000 0.301 0.000 1.240 71 A HN 0.853 nan 8.150 nan 0.000 0.420 72 D N 2.040 122.664 120.400 0.374 0.000 2.454 72 D HA 0.275 4.915 4.640 0.000 0.000 0.225 72 D C 0.966 177.360 176.300 0.156 0.000 1.081 72 D CA -0.374 53.773 54.000 0.244 0.000 0.864 72 D CB 0.785 41.731 40.800 0.244 0.000 1.040 72 D HN 0.564 nan 8.370 nan 0.000 0.517 73 R N 1.087 121.728 120.500 0.235 0.000 2.193 73 R HA -0.104 4.236 4.340 0.000 0.000 0.229 73 R C 2.091 178.408 176.300 0.029 0.000 1.110 73 R CA 1.238 57.468 56.100 0.217 0.000 0.988 73 R CB 0.041 30.483 30.300 0.238 0.000 0.871 73 R HN 0.392 nan 8.270 nan 0.000 0.458 74 S N -0.251 115.462 115.700 0.021 0.000 2.453 74 S HA -0.088 4.382 4.470 0.000 0.000 0.231 74 S C 1.717 176.282 174.600 -0.058 0.000 1.005 74 S CA 1.280 59.476 58.200 -0.007 0.000 0.949 74 S CB -0.009 63.200 63.200 0.014 0.000 0.774 74 S HN 0.401 nan 8.310 nan 0.000 0.510 75 T N -3.089 111.400 114.554 -0.108 0.000 3.091 75 T HA 0.387 4.737 4.350 0.000 0.000 0.277 75 T C 0.367 174.870 174.700 -0.328 0.000 0.996 75 T CA 0.242 62.252 62.100 -0.150 0.000 0.897 75 T CB -0.243 68.583 68.868 -0.071 0.000 1.109 75 T HN 0.212 nan 8.240 nan 0.000 0.534 76 S N 1.203 116.539 115.700 -0.607 0.000 3.559 76 S HA -0.135 4.335 4.470 0.000 0.000 0.369 76 S C 0.126 174.086 174.600 -1.067 0.000 0.987 76 S CA 0.903 58.278 58.200 -1.376 0.000 1.187 76 S CB -1.981 60.752 63.200 -0.779 0.000 0.914 76 S HN 0.839 nan 8.310 nan 0.000 0.480 77 T N 1.409 115.566 114.554 -0.663 0.000 2.841 77 T HA 0.727 5.077 4.350 0.000 0.000 0.283 77 T C 0.052 174.637 174.700 -0.190 0.000 1.000 77 T CA 0.052 61.928 62.100 -0.374 0.000 0.977 77 T CB 1.892 70.546 68.868 -0.358 0.000 0.979 77 T HN 0.533 nan 8.240 nan 0.000 0.446 78 A N 2.765 125.511 122.820 -0.123 0.000 2.325 78 A HA 0.864 5.184 4.320 0.000 0.000 0.333 78 A C -1.584 175.950 177.584 -0.084 0.000 1.155 78 A CA -0.659 51.435 52.037 0.095 0.000 0.814 78 A CB 0.740 19.890 19.000 0.250 0.000 1.206 78 A HN 0.810 nan 8.150 nan 0.000 0.482 79 Y N 0.064 120.561 120.300 0.328 0.000 2.499 79 Y HA 0.601 5.151 4.550 0.000 0.000 0.347 79 Y C -0.446 175.389 175.900 -0.108 0.000 0.987 79 Y CA -0.826 57.358 58.100 0.140 0.000 1.044 79 Y CB 2.241 40.720 38.460 0.032 0.000 1.245 79 Y HN 0.631 nan 8.280 nan 0.000 0.461 80 L N 2.755 123.717 121.223 -0.435 0.000 2.356 80 L HA 0.596 4.937 4.340 0.000 0.000 0.277 80 L C -0.847 175.706 176.870 -0.529 0.000 0.996 80 L CA -0.434 53.886 54.840 -0.867 0.000 0.822 80 L CB 1.628 42.488 42.059 -1.998 0.000 1.256 80 L HN 0.766 nan 8.230 nan 0.000 0.413 81 E N 4.899 124.871 120.200 -0.380 0.000 2.244 81 E HA 0.822 5.172 4.350 0.000 0.000 0.266 81 E C -1.834 174.580 176.600 -0.310 0.000 0.914 81 E CA -0.713 55.510 56.400 -0.295 0.000 0.794 81 E CB 1.576 31.159 29.700 -0.194 0.000 1.210 81 E HN 0.752 nan 8.360 nan 0.000 0.414 82 L N 2.339 123.560 121.223 -0.003 0.000 2.643 82 L HA 0.488 4.828 4.340 0.000 0.000 0.256 82 L C -0.762 176.124 176.870 0.026 0.000 0.931 82 L CA -0.663 54.186 54.840 0.014 0.000 0.895 82 L CB 2.209 44.268 42.059 -0.000 0.000 1.430 82 L HN 0.559 nan 8.230 nan 0.000 0.419 83 R N 1.626 122.154 120.500 0.046 0.000 2.867 83 R HA 0.445 4.786 4.340 0.000 0.000 0.268 83 R C -2.002 174.334 176.300 0.061 0.000 1.014 83 R CA -1.735 54.392 56.100 0.044 0.000 0.946 83 R CB 2.188 32.514 30.300 0.043 0.000 1.208 83 R HN 0.192 nan 8.270 nan 0.000 0.477 84 P HA -0.182 nan 4.420 nan 0.000 0.217 84 P C 0.073 177.422 177.300 0.081 0.000 1.148 84 P CA 1.359 64.496 63.100 0.063 0.000 0.828 84 P CB 0.313 32.037 31.700 0.040 0.000 0.783 85 E N -0.887 119.359 120.200 0.076 0.000 2.401 85 E HA -0.131 4.219 4.350 0.000 0.000 0.199 85 E C 1.175 177.847 176.600 0.121 0.000 1.023 85 E CA 0.813 57.266 56.400 0.087 0.000 0.859 85 E CB -0.799 28.945 29.700 0.074 0.000 0.780 85 E HN 0.356 nan 8.360 nan 0.000 0.523 86 D N 0.124 120.608 120.400 0.140 0.000 2.340 86 D HA -0.008 4.633 4.640 0.000 0.000 0.220 86 D C -0.085 176.356 176.300 0.235 0.000 1.039 86 D CA 0.371 54.492 54.000 0.203 0.000 0.866 86 D CB 0.086 40.997 40.800 0.186 0.000 0.913 86 D HN 0.030 nan 8.370 nan 0.000 0.523 87 T N 1.518 116.177 114.554 0.174 0.000 2.829 87 T HA 0.419 4.769 4.350 0.000 0.000 0.293 87 T C 0.216 175.008 174.700 0.152 0.000 0.970 87 T CA 0.090 62.298 62.100 0.180 0.000 1.168 87 T CB 0.792 69.754 68.868 0.157 0.000 0.911 87 T HN 0.156 nan 8.240 nan 0.000 0.535 88 A N 3.244 126.167 122.820 0.172 0.000 2.490 88 A HA 0.592 4.912 4.320 0.000 0.000 0.292 88 A C -1.252 176.342 177.584 0.017 0.000 1.047 88 A CA -0.774 51.273 52.037 0.016 0.000 0.632 88 A CB 0.749 19.633 19.000 -0.194 0.000 1.323 88 A HN 0.545 nan 8.150 nan 0.000 0.448 89 V N 1.106 120.960 119.914 -0.101 0.000 2.407 89 V HA 0.458 4.578 4.120 0.000 0.000 0.278 89 V C -1.189 174.739 176.094 -0.276 0.000 1.037 89 V CA -0.015 62.203 62.300 -0.137 0.000 0.900 89 V CB 0.622 32.312 31.823 -0.222 0.000 0.983 89 V HN 0.635 nan 8.190 nan 0.000 0.459 90 Y N 4.566 124.780 120.300 -0.143 0.000 2.331 90 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 90 Y C -0.303 175.619 175.900 0.036 0.000 0.992 90 Y CA -0.675 57.443 58.100 0.029 0.000 1.121 90 Y CB 1.166 39.671 38.460 0.075 0.000 1.184 90 Y HN 0.526 nan 8.280 nan 0.000 0.469 91 Y N 1.721 122.249 120.300 0.380 0.000 2.409 91 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 91 Y C 0.160 176.021 175.900 -0.066 0.000 1.033 91 Y CA -1.304 56.947 58.100 0.252 0.000 1.094 91 Y CB 1.295 39.991 38.460 0.394 0.000 1.210 91 Y HN 0.679 nan 8.280 nan 0.000 0.456 92 c N 0.748 119.170 118.600 -0.298 0.000 2.366 92 c HA 1.005 5.575 4.570 0.000 0.000 0.345 92 c C -0.028 173.660 174.090 -0.671 0.000 1.209 92 c CA -0.820 54.901 56.329 -1.014 0.000 2.050 92 c CB 0.169 41.862 42.510 -1.363 0.000 2.359 92 c HN 0.991 nan 8.230 nan 0.000 0.527 93 A N 2.783 125.073 122.820 -0.884 0.000 2.520 93 A HA 0.846 5.166 4.320 0.000 0.000 0.298 93 A C -0.781 176.344 177.584 -0.765 0.000 1.051 93 A CA -0.536 50.894 52.037 -1.011 0.000 0.690 93 A CB 1.283 19.194 19.000 -1.816 0.000 1.281 93 A HN 0.987 nan 8.150 nan 0.000 0.402 94 R N 1.230 121.455 120.500 -0.458 0.000 2.637 94 R HA 0.403 4.743 4.340 0.000 0.000 0.291 94 R C -0.193 176.048 176.300 -0.098 0.000 0.963 94 R CA -0.432 55.535 56.100 -0.223 0.000 0.901 94 R CB 1.356 31.613 30.300 -0.072 0.000 1.160 94 R HN 0.993 nan 8.270 nan 0.000 0.457 95 E N 1.579 121.774 120.200 -0.008 0.000 2.418 95 E HA 0.209 4.559 4.350 0.000 0.000 0.261 95 E C 0.081 176.664 176.600 -0.029 0.000 1.070 95 E CA -0.550 55.885 56.400 0.059 0.000 0.931 95 E CB 0.616 30.381 29.700 0.110 0.000 0.954 95 E HN 0.645 nan 8.360 nan 0.000 0.439 96 G N 0.666 109.414 108.800 -0.087 0.000 2.543 96 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 96 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 96 G C -0.472 174.373 174.900 -0.091 0.000 1.310 96 G CA -0.011 44.999 45.100 -0.150 0.000 1.025 96 G HN 0.732 nan 8.290 nan 0.000 0.502 97 T N -3.507 111.007 114.554 -0.068 0.000 2.865 97 T HA 0.679 5.029 4.350 0.000 0.000 0.294 97 T C 0.281 174.977 174.700 -0.008 0.000 1.119 97 T CA -0.082 61.994 62.100 -0.042 0.000 1.007 97 T CB 1.362 70.179 68.868 -0.086 0.000 1.225 97 T HN 0.895 nan 8.240 nan 0.000 0.515 98 T N -2.237 112.326 114.554 0.014 0.000 2.824 98 T HA 0.545 4.895 4.350 0.000 0.000 0.277 98 T C 1.658 176.368 174.700 0.016 0.000 0.975 98 T CA 0.111 62.218 62.100 0.013 0.000 0.966 98 T CB 0.124 69.003 68.868 0.018 0.000 1.054 98 T HN 2.100 nan 8.240 nan 0.000 0.533 99 G N 0.072 108.880 108.800 0.013 0.000 2.243 99 G HA2 -0.287 3.674 3.960 0.000 0.000 0.276 99 G HA3 -0.287 3.674 3.960 0.000 0.000 0.276 99 G C 0.269 175.178 174.900 0.015 0.000 0.997 99 G CA 0.436 45.544 45.100 0.014 0.000 0.693 99 G HN 0.847 nan 8.290 nan 0.000 0.529 100 F N 0.314 120.232 119.950 -0.053 0.000 2.408 100 F HA 0.207 4.734 4.527 0.000 0.000 0.361 100 F C 1.821 177.598 175.800 -0.038 0.000 1.108 100 F CA -0.234 57.676 58.000 -0.149 0.000 0.982 100 F CB 0.034 38.842 39.000 -0.320 0.000 0.980 100 F HN 0.190 nan 8.300 nan 0.000 0.557 101 A N 3.081 125.874 122.820 -0.045 0.000 2.030 101 A HA 0.016 4.337 4.320 0.000 0.000 0.215 101 A C 0.534 177.941 177.584 -0.296 0.000 1.164 101 A CA 0.446 52.342 52.037 -0.234 0.000 0.697 101 A CB -0.000 18.676 19.000 -0.539 0.000 0.827 101 A HN 0.613 nan 8.150 nan 0.000 0.457 102 H N -1.983 117.114 119.070 0.045 0.000 2.505 102 H HA 0.412 4.968 4.556 0.000 0.000 0.338 102 H C -1.660 173.604 175.328 -0.106 0.000 1.057 102 H CA -0.833 55.237 56.048 0.036 0.000 1.202 102 H CB 0.570 30.302 29.762 -0.049 0.000 1.466 102 H HN 0.427 nan 8.280 nan 0.000 0.499 103 W N 1.002 122.338 121.300 0.060 0.000 2.761 103 W HA 0.512 5.172 4.660 0.001 0.000 0.340 103 W C 0.716 177.259 176.519 0.039 0.000 1.072 103 W CA -0.749 56.601 57.345 0.008 0.000 1.215 103 W CB 1.486 30.922 29.460 -0.042 0.000 1.420 103 W HN 0.708 nan 8.180 nan 0.000 0.519 104 G N 1.209 110.161 108.800 0.254 0.000 2.621 104 G HA2 0.216 4.176 3.960 0.000 0.000 0.271 104 G HA3 0.216 4.176 3.960 0.000 0.000 0.271 104 G C 0.640 175.732 174.900 0.319 0.000 1.236 104 G CA -0.393 44.824 45.100 0.194 0.000 0.958 104 G HN 0.537 nan 8.290 nan 0.000 0.512 105 Q N -0.273 119.657 119.800 0.216 0.000 2.472 105 Q HA 0.231 4.571 4.340 0.000 0.000 0.208 105 Q C 0.823 176.946 176.000 0.205 0.000 0.958 105 Q CA 0.951 56.881 55.803 0.212 0.000 0.932 105 Q CB -0.298 28.509 28.738 0.115 0.000 1.007 105 Q HN 1.774 nan 8.270 nan 0.000 0.508 106 G N 0.223 109.106 108.800 0.137 0.000 2.692 106 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 106 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 106 G C -0.905 173.943 174.900 -0.086 0.000 1.243 106 G CA -0.252 44.708 45.100 -0.233 0.000 0.782 106 G HN 0.206 nan 8.290 nan 0.000 0.625 107 T N 1.789 116.304 114.554 -0.064 0.000 2.890 107 T HA 0.488 4.838 4.350 0.000 0.000 0.295 107 T C -0.065 174.665 174.700 0.050 0.000 0.993 107 T CA -0.458 61.658 62.100 0.027 0.000 0.979 107 T CB 1.530 70.451 68.868 0.089 0.000 0.967 107 T HN 1.118 nan 8.240 nan 0.000 0.441 108 L N 5.549 126.785 121.223 0.022 0.000 2.313 108 L HA 0.538 4.878 4.340 0.000 0.000 0.282 108 L C -0.735 176.177 176.870 0.069 0.000 1.092 108 L CA 0.057 54.926 54.840 0.048 0.000 0.831 108 L CB 0.357 42.421 42.059 0.007 0.000 1.159 108 L HN 0.423 nan 8.230 nan 0.000 0.442 109 V N 4.738 124.737 119.914 0.140 0.000 2.357 109 V HA 0.422 4.543 4.120 0.000 0.000 0.284 109 V C 0.120 176.291 176.094 0.127 0.000 1.018 109 V CA -0.469 61.883 62.300 0.087 0.000 0.841 109 V CB 1.484 33.306 31.823 -0.002 0.000 0.991 109 V HN 0.837 nan 8.190 nan 0.000 0.437 110 T N 4.764 119.382 114.554 0.106 0.000 2.756 110 T HA 0.426 4.777 4.350 0.000 0.000 0.290 110 T C -0.151 174.651 174.700 0.171 0.000 0.985 110 T CA -0.310 61.886 62.100 0.159 0.000 0.955 110 T CB 1.345 70.315 68.868 0.171 0.000 0.930 110 T HN 0.320 nan 8.240 nan 0.000 0.451 111 V N 3.868 123.876 119.914 0.157 0.000 2.368 111 V HA 0.675 4.795 4.120 0.000 0.000 0.266 111 V C 0.280 176.449 176.094 0.125 0.000 1.045 111 V CA -0.187 62.184 62.300 0.118 0.000 0.899 111 V CB 0.764 32.640 31.823 0.088 0.000 1.006 111 V HN 0.943 nan 8.190 nan 0.000 0.470 112 S N 3.236 119.004 115.700 0.115 0.000 2.567 112 S HA 0.397 4.867 4.470 0.000 0.000 0.270 112 S C 0.397 174.972 174.600 -0.042 0.000 1.152 112 S CA -0.214 58.010 58.200 0.040 0.000 0.835 112 S CB 2.247 65.504 63.200 0.095 0.000 1.115 112 S HN 0.504 nan 8.310 nan 0.000 0.459 113 S N 1.263 116.889 115.700 -0.124 0.000 2.556 113 S HA 0.430 4.900 4.470 0.000 0.000 0.216 113 S C 0.742 175.206 174.600 -0.227 0.000 0.970 113 S CA 0.217 58.340 58.200 -0.128 0.000 0.912 113 S CB 0.061 63.202 63.200 -0.099 0.000 0.790 113 S HN 0.952 nan 8.310 nan 0.000 0.504 114 A N 1.605 124.152 122.820 -0.455 0.000 2.366 114 A HA 0.615 4.936 4.320 0.000 0.000 0.249 114 A C 0.408 177.670 177.584 -0.535 0.000 1.084 114 A CA -0.160 51.466 52.037 -0.684 0.000 0.794 114 A CB 0.329 18.528 19.000 -1.336 0.000 1.034 114 A HN 0.274 nan 8.150 nan 0.000 0.491 115 S N -0.335 115.194 115.700 -0.285 0.000 2.593 115 S HA 0.501 4.972 4.470 0.000 0.000 0.297 115 S C 0.132 174.848 174.600 0.193 0.000 1.112 115 S CA -0.496 57.699 58.200 -0.010 0.000 1.043 115 S CB 1.353 64.555 63.200 0.004 0.000 1.054 115 S HN 0.775 nan 8.310 nan 0.000 0.516 116 T N 3.126 117.863 114.554 0.305 0.000 2.933 116 T HA 0.134 4.484 4.350 0.000 0.000 0.306 116 T C -0.003 174.864 174.700 0.278 0.000 1.045 116 T CA 0.605 62.923 62.100 0.363 0.000 1.143 116 T CB -0.144 68.859 68.868 0.225 0.000 1.003 116 T HN 0.478 nan 8.240 nan 0.000 0.540 117 K N 1.395 122.000 120.400 0.342 0.000 2.557 117 K HA 0.504 4.824 4.320 0.000 0.000 0.257 117 K C -0.206 176.543 176.600 0.250 0.000 0.933 117 K CA -0.714 55.717 56.287 0.239 0.000 0.820 117 K CB 1.615 34.221 32.500 0.178 0.000 1.330 117 K HN 0.740 nan 8.250 nan 0.000 0.432 118 G N 3.525 112.436 108.800 0.184 0.000 2.476 118 G HA2 0.438 4.398 3.960 0.000 0.000 0.269 118 G HA3 0.438 4.398 3.960 0.000 0.000 0.269 118 G C -2.473 172.450 174.900 0.039 0.000 1.195 118 G CA -1.055 44.127 45.100 0.137 0.000 0.843 118 G HN 0.416 nan 8.290 nan 0.000 0.545 119 P HA 0.296 nan 4.420 nan 0.000 0.278 119 P C -0.435 176.797 177.300 -0.112 0.000 1.258 119 P CA -0.432 62.652 63.100 -0.027 0.000 0.811 119 P CB 1.637 33.305 31.700 -0.053 0.000 1.063 120 S N -0.227 115.355 115.700 -0.196 0.000 2.525 120 S HA 0.393 4.863 4.470 0.000 0.000 0.290 120 S C -0.235 173.985 174.600 -0.633 0.000 1.152 120 S CA -0.590 57.342 58.200 -0.446 0.000 1.072 120 S CB 0.750 63.592 63.200 -0.597 0.000 1.027 120 S HN 0.185 nan 8.310 nan 0.000 0.500 121 V N 4.621 124.171 119.914 -0.607 0.000 2.357 121 V HA 0.490 4.611 4.120 0.000 0.000 0.284 121 V C -1.124 174.710 176.094 -0.432 0.000 1.018 121 V CA -0.509 61.537 62.300 -0.424 0.000 0.841 121 V CB 0.256 31.945 31.823 -0.223 0.000 0.991 121 V HN 0.689 nan 8.190 nan 0.000 0.437 122 F N 6.419 126.389 119.950 0.032 0.000 2.492 122 F HA 0.657 5.184 4.527 0.000 0.000 0.327 122 F C -1.990 173.843 175.800 0.056 0.000 1.079 122 F CA -2.986 55.039 58.000 0.040 0.000 0.967 122 F CB 1.708 40.733 39.000 0.042 0.000 1.169 122 F HN 0.277 nan 8.300 nan 0.000 0.472 123 P HA 0.282 nan 4.420 nan 0.000 0.278 123 P C -0.931 176.477 177.300 0.180 0.000 1.238 123 P CA -0.236 62.983 63.100 0.197 0.000 0.794 123 P CB 1.543 33.341 31.700 0.163 0.000 0.955 124 L N 1.825 123.155 121.223 0.177 0.000 2.435 124 L HA 0.413 4.753 4.340 0.000 0.000 0.253 124 L C 0.750 177.689 176.870 0.116 0.000 1.087 124 L CA -0.876 54.046 54.840 0.136 0.000 0.950 124 L CB 0.749 42.897 42.059 0.147 0.000 1.304 124 L HN 0.384 nan 8.230 nan 0.000 0.453 125 A N 4.370 127.247 122.820 0.095 0.000 2.511 125 A HA 0.394 4.714 4.320 0.000 0.000 0.242 125 A C -2.002 175.613 177.584 0.052 0.000 1.069 125 A CA -0.755 51.330 52.037 0.080 0.000 0.763 125 A CB -0.425 18.617 19.000 0.069 0.000 1.001 125 A HN 0.393 nan 8.150 nan 0.000 0.498 126 P HA 0.046 nan 4.420 nan 0.000 0.267 126 P C 0.084 177.395 177.300 0.019 0.000 1.205 126 P CA 0.052 63.160 63.100 0.014 0.000 0.765 126 P CB 0.729 32.431 31.700 0.005 0.000 0.828 127 S N 2.249 117.955 115.700 0.010 0.000 2.546 127 S HA 0.018 4.489 4.470 0.000 0.000 0.290 127 S C 1.380 175.988 174.600 0.012 0.000 1.290 127 S CA 0.008 58.214 58.200 0.010 0.000 1.069 127 S CB -0.244 62.959 63.200 0.005 0.000 0.846 127 S HN 0.506 nan 8.310 nan 0.000 0.495 128 S N 3.837 119.546 115.700 0.014 0.000 2.701 128 S HA 0.230 4.700 4.470 0.000 0.000 0.220 128 S C 0.359 174.966 174.600 0.011 0.000 0.954 128 S CA -0.221 57.988 58.200 0.015 0.000 0.936 128 S CB -0.046 63.164 63.200 0.017 0.000 0.777 128 S HN 0.602 nan 8.310 nan 0.000 0.518 129 K N 2.424 122.829 120.400 0.008 0.000 2.981 129 K HA 0.345 4.665 4.320 0.000 0.000 0.213 129 K C -0.069 176.533 176.600 0.004 0.000 1.154 129 K CA -0.037 56.253 56.287 0.006 0.000 1.111 129 K CB 0.255 32.758 32.500 0.004 0.000 0.975 129 K HN 0.588 nan 8.250 nan 0.000 0.462 134 S N 2.559 118.264 115.700 0.009 0.000 2.437 134 S HA 0.509 4.979 4.470 0.000 0.000 0.304 134 S C 0.976 175.580 174.600 0.006 0.000 1.167 134 S CA 0.381 58.586 58.200 0.008 0.000 1.106 134 S CB -0.240 62.964 63.200 0.007 0.000 1.099 134 S HN 1.017 nan 8.310 nan 0.000 0.524 135 G N 2.971 111.775 108.800 0.007 0.000 2.801 135 G HA2 0.231 4.191 3.960 0.000 0.000 0.244 135 G HA3 0.231 4.191 3.960 0.000 0.000 0.244 135 G C 0.410 175.312 174.900 0.002 0.000 1.385 135 G CA -0.444 44.659 45.100 0.005 0.000 0.894 135 G HN 1.807 nan 8.290 nan 0.000 0.562 136 G N -2.563 106.236 108.800 -0.000 0.000 2.681 136 G HA2 0.349 4.309 3.960 0.000 0.000 0.220 136 G HA3 0.349 4.309 3.960 0.000 0.000 0.220 136 G C -0.018 174.876 174.900 -0.009 0.000 1.353 136 G CA 0.609 45.707 45.100 -0.004 0.000 0.872 136 G HN 2.160 nan 8.290 nan 0.000 0.557 137 T N 0.589 115.134 114.554 -0.014 0.000 2.855 137 T HA 0.800 5.150 4.350 0.000 0.000 0.281 137 T C 0.434 175.115 174.700 -0.032 0.000 1.007 137 T CA 0.620 62.705 62.100 -0.027 0.000 1.009 137 T CB 1.636 70.487 68.868 -0.028 0.000 0.983 137 T HN 1.849 nan 8.240 nan 0.000 0.455 138 A N 1.669 124.457 122.820 -0.053 0.000 2.380 138 A HA 0.937 5.257 4.320 0.000 0.000 0.315 138 A C -0.617 176.909 177.584 -0.098 0.000 1.101 138 A CA -0.884 51.118 52.037 -0.059 0.000 0.771 138 A CB 1.251 20.220 19.000 -0.051 0.000 1.287 138 A HN 1.048 nan 8.150 nan 0.000 0.436 139 A N 0.800 123.572 122.820 -0.080 0.000 2.365 139 A HA 0.820 5.140 4.320 0.000 0.000 0.318 139 A C -0.734 176.794 177.584 -0.093 0.000 1.091 139 A CA -0.433 51.545 52.037 -0.097 0.000 0.763 139 A CB 0.686 19.663 19.000 -0.038 0.000 1.248 139 A HN 2.006 nan 8.150 nan 0.000 0.442 140 L N -0.593 120.542 121.223 -0.146 0.000 2.491 140 L HA 1.090 5.431 4.340 0.000 0.000 0.254 140 L C 0.020 176.863 176.870 -0.046 0.000 1.048 140 L CA 0.020 54.812 54.840 -0.079 0.000 0.855 140 L CB 1.393 43.384 42.059 -0.113 0.000 1.466 140 L HN 1.383 nan 8.230 nan 0.000 0.409 141 G N -1.400 107.498 108.800 0.164 0.000 2.494 141 G HA2 0.571 4.531 3.960 0.000 0.000 0.308 141 G HA3 0.571 4.531 3.960 0.000 0.000 0.308 141 G C -2.001 173.184 174.900 0.474 0.000 1.263 141 G CA -0.223 45.115 45.100 0.397 0.000 0.840 141 G HN 0.828 nan 8.290 nan 0.000 0.479 142 c N -0.621 118.230 118.600 0.418 0.000 2.609 142 c HA 0.708 5.278 4.570 0.000 0.000 0.313 142 c C -0.771 173.437 174.090 0.196 0.000 1.175 142 c CA -0.553 55.914 56.329 0.229 0.000 1.434 142 c CB 0.902 43.445 42.510 0.056 0.000 2.005 142 c HN 0.801 nan 8.230 nan 0.000 0.471 143 L N 4.181 125.511 121.223 0.178 0.000 2.280 143 L HA 0.678 5.018 4.340 0.000 0.000 0.287 143 L C -0.608 176.330 176.870 0.114 0.000 1.023 143 L CA 0.142 55.091 54.840 0.183 0.000 0.819 143 L CB 1.120 43.326 42.059 0.245 0.000 1.212 143 L HN 0.514 nan 8.230 nan 0.000 0.420 144 V N 5.873 125.847 119.914 0.100 0.000 2.288 144 V HA 0.414 4.534 4.120 0.000 0.000 0.266 144 V C -0.022 176.166 176.094 0.157 0.000 1.048 144 V CA -0.568 61.757 62.300 0.043 0.000 0.842 144 V CB 0.387 32.210 31.823 -0.000 0.000 1.064 144 V HN 0.844 nan 8.190 nan 0.000 0.472 145 K N 2.268 122.732 120.400 0.106 0.000 2.328 145 K HA 0.726 5.046 4.320 0.000 0.000 0.246 145 K C -0.699 175.990 176.600 0.148 0.000 0.955 145 K CA -0.700 55.690 56.287 0.171 0.000 0.817 145 K CB 1.596 34.216 32.500 0.200 0.000 1.208 145 K HN 0.250 nan 8.250 nan 0.000 0.432 146 D N 0.918 121.389 120.400 0.118 0.000 2.848 146 D HA -0.179 4.462 4.640 0.000 0.000 0.245 146 D C -1.342 175.025 176.300 0.113 0.000 1.122 146 D CA 1.368 55.408 54.000 0.067 0.000 0.769 146 D CB -1.438 39.406 40.800 0.073 0.000 1.025 146 D HN 0.638 nan 8.370 nan 0.000 0.423 147 Y N -1.373 118.953 120.300 0.044 0.000 2.602 147 Y HA 0.831 5.381 4.550 0.000 0.000 0.342 147 Y C -1.018 175.017 175.900 0.224 0.000 1.029 147 Y CA -1.757 56.326 58.100 -0.029 0.000 1.080 147 Y CB 1.669 39.899 38.460 -0.382 0.000 1.284 147 Y HN -0.010 nan 8.280 nan 0.000 0.485 148 F N 3.058 123.151 119.950 0.238 0.000 2.669 148 F HA 0.635 5.162 4.527 0.000 0.000 0.315 148 F C -3.120 172.939 175.800 0.432 0.000 1.109 148 F CA -1.798 56.394 58.000 0.319 0.000 1.028 148 F CB 2.329 41.429 39.000 0.167 0.000 1.287 148 F HN 0.473 nan 8.300 nan 0.000 0.452 149 P HA 0.278 nan 4.420 nan 0.000 0.325 149 P C -1.008 176.229 177.300 -0.105 0.000 1.298 149 P CA -0.289 62.276 63.100 -0.893 0.000 0.771 149 P CB 1.308 32.329 31.700 -1.132 0.000 1.389 150 E N 0.226 120.248 120.200 -0.296 0.000 2.408 150 E HA 0.206 4.556 4.350 0.000 0.000 0.259 150 E C -1.685 174.875 176.600 -0.067 0.000 1.110 150 E CA -0.779 55.523 56.400 -0.163 0.000 0.929 150 E CB -0.253 29.239 29.700 -0.348 0.000 0.971 150 E HN 0.437 nan 8.360 nan 0.000 0.438 151 P HA 0.441 nan 4.420 nan 0.000 0.309 151 P C -0.978 176.324 177.300 0.003 0.000 1.302 151 P CA -0.629 62.465 63.100 -0.011 0.000 0.835 151 P CB 1.383 33.057 31.700 -0.043 0.000 1.324 152 V N -0.374 119.479 119.914 -0.102 0.000 2.841 152 V HA 0.494 4.614 4.120 0.000 0.000 0.310 152 V C -0.085 175.936 176.094 -0.121 0.000 1.090 152 V CA -0.396 61.781 62.300 -0.206 0.000 0.930 152 V CB 2.102 33.580 31.823 -0.574 0.000 1.014 152 V HN 0.886 nan 8.190 nan 0.000 0.425 153 T N 1.557 116.048 114.554 -0.105 0.000 2.885 153 T HA 0.913 5.263 4.350 0.000 0.000 0.285 153 T C -0.726 173.920 174.700 -0.090 0.000 1.019 153 T CA -0.634 61.422 62.100 -0.073 0.000 1.010 153 T CB 1.921 70.754 68.868 -0.057 0.000 1.022 153 T HN 0.397 nan 8.240 nan 0.000 0.466 163 S N -0.312 115.411 115.700 0.038 0.000 3.521 163 S HA -0.161 4.310 4.470 0.000 0.000 0.328 163 S C 1.278 175.895 174.600 0.028 0.000 1.165 163 S CA 1.836 60.045 58.200 0.014 0.000 0.941 163 S CB -1.342 61.861 63.200 0.006 0.000 0.951 163 S HN 1.146 nan 8.310 nan 0.000 0.539 164 G N -0.633 108.201 108.800 0.057 0.000 2.194 164 G HA2 -0.119 3.842 3.960 0.000 0.000 0.236 164 G HA3 -0.119 3.842 3.960 0.000 0.000 0.236 164 G C 0.805 175.743 174.900 0.062 0.000 0.987 164 G CA 0.845 45.980 45.100 0.057 0.000 0.635 164 G HN 1.653 nan 8.290 nan 0.000 0.520 165 A N -0.894 121.968 122.820 0.069 0.000 2.066 165 A HA 0.580 4.900 4.320 0.000 0.000 0.218 165 A C 1.137 178.765 177.584 0.074 0.000 1.157 165 A CA 1.661 53.733 52.037 0.059 0.000 0.670 165 A CB 0.074 19.104 19.000 0.049 0.000 0.804 165 A HN 1.322 nan 8.150 nan 0.000 0.453 166 L N 0.740 122.034 121.223 0.118 0.000 2.294 166 L HA 0.509 4.849 4.340 0.000 0.000 0.283 166 L C 0.764 177.689 176.870 0.092 0.000 1.015 166 L CA 0.845 55.754 54.840 0.115 0.000 0.831 166 L CB 1.447 43.620 42.059 0.190 0.000 1.217 166 L HN 0.250 nan 8.230 nan 0.000 0.420 167 T N -0.963 113.606 114.554 0.025 0.000 2.980 167 T HA 0.159 4.510 4.350 0.000 0.000 0.252 167 T C 0.777 175.433 174.700 -0.074 0.000 0.962 167 T CA 0.399 62.496 62.100 -0.006 0.000 0.932 167 T CB -0.143 68.728 68.868 0.004 0.000 1.188 167 T HN 0.470 nan 8.240 nan 0.000 0.500 168 S N 1.322 116.980 115.700 -0.070 0.000 2.515 168 S HA 0.494 4.964 4.470 0.000 0.000 0.285 168 S C 0.994 175.492 174.600 -0.170 0.000 1.265 168 S CA 0.796 58.936 58.200 -0.099 0.000 1.079 168 S CB -0.965 62.198 63.200 -0.062 0.000 0.877 168 S HN 1.452 nan 8.310 nan 0.000 0.493 172 H N 1.939 120.919 119.070 -0.150 0.000 2.906 172 H HA 0.544 5.101 4.556 0.001 0.000 0.324 172 H C -0.641 174.494 175.328 -0.322 0.000 0.973 172 H CA -0.398 55.469 56.048 -0.301 0.000 1.321 172 H CB 2.220 31.726 29.762 -0.426 0.000 1.535 172 H HN 0.574 nan 8.280 nan 0.000 0.518 173 T N 5.110 119.575 114.554 -0.149 0.000 2.756 173 T HA 0.318 4.668 4.350 0.000 0.000 0.290 173 T C 0.310 174.915 174.700 -0.158 0.000 0.985 173 T CA -0.481 61.600 62.100 -0.031 0.000 0.955 173 T CB 0.082 68.990 68.868 0.067 0.000 0.930 173 T HN 0.164 nan 8.240 nan 0.000 0.451 174 F N 3.460 123.482 119.950 0.121 0.000 2.380 174 F HA 0.408 4.935 4.527 0.000 0.000 0.325 174 F C -1.650 174.203 175.800 0.089 0.000 1.136 174 F CA -2.342 55.713 58.000 0.092 0.000 1.171 174 F CB -0.016 39.035 39.000 0.085 0.000 1.230 174 F HN 0.326 nan 8.300 nan 0.000 0.554 175 P HA 0.191 nan 4.420 nan 0.000 0.271 175 P C -0.920 176.504 177.300 0.207 0.000 1.216 175 P CA -0.258 62.951 63.100 0.181 0.000 0.776 175 P CB 0.564 32.353 31.700 0.149 0.000 0.881 176 A N 2.532 125.464 122.820 0.187 0.000 2.366 176 A HA 0.463 4.783 4.320 0.000 0.000 0.249 176 A C 0.148 177.864 177.584 0.220 0.000 1.084 176 A CA -0.202 51.971 52.037 0.225 0.000 0.794 176 A CB -0.059 19.085 19.000 0.240 0.000 1.034 176 A HN 0.458 nan 8.150 nan 0.000 0.491 177 V N -0.386 119.652 119.914 0.207 0.000 2.815 177 V HA 0.737 4.857 4.120 0.000 0.000 0.314 177 V C -0.469 175.702 176.094 0.129 0.000 1.064 177 V CA -1.028 61.363 62.300 0.151 0.000 0.952 177 V CB 1.420 33.292 31.823 0.082 0.000 1.020 177 V HN 0.871 nan 8.190 nan 0.000 0.439 178 L N 3.515 124.759 121.223 0.035 0.000 2.262 178 L HA 0.527 4.867 4.340 0.000 0.000 0.288 178 L C 0.288 177.073 176.870 -0.142 0.000 1.035 178 L CA 0.310 55.035 54.840 -0.192 0.000 0.820 178 L CB 0.889 42.823 42.059 -0.208 0.000 1.204 178 L HN 0.916 nan 8.230 nan 0.000 0.424 179 Q N 1.918 121.617 119.800 -0.168 0.000 2.396 179 Q HA 0.398 4.738 4.340 0.000 0.000 0.221 179 Q C 0.577 176.511 176.000 -0.110 0.000 1.025 179 Q CA -0.255 55.485 55.803 -0.105 0.000 0.946 179 Q CB 0.612 29.299 28.738 -0.085 0.000 1.224 179 Q HN 0.831 nan 8.270 nan 0.000 0.539 183 G N 1.564 110.253 108.800 -0.185 0.000 2.175 183 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 183 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 183 G C -0.153 174.556 174.900 -0.319 0.000 0.982 183 G CA 0.278 45.226 45.100 -0.254 0.000 0.641 183 G HN 0.713 nan 8.290 nan 0.000 0.527 184 L N -0.201 120.865 121.223 -0.262 0.000 2.344 184 L HA 0.706 5.046 4.340 0.000 0.000 0.272 184 L C 0.554 177.206 176.870 -0.364 0.000 1.035 184 L CA -1.487 53.224 54.840 -0.214 0.000 0.807 184 L CB 0.917 42.917 42.059 -0.097 0.000 1.237 184 L HN 0.076 nan 8.230 nan 0.000 0.442 185 Y N 0.166 120.258 120.300 -0.347 0.000 2.374 185 Y HA 0.493 5.043 4.550 0.000 0.000 0.322 185 Y C 0.507 176.118 175.900 -0.482 0.000 1.275 185 Y CA -0.177 57.608 58.100 -0.526 0.000 1.307 185 Y CB 1.799 39.684 38.460 -0.957 0.000 1.282 185 Y HN 0.471 nan 8.280 nan 0.000 0.509 186 S N 1.816 117.520 115.700 0.007 0.000 2.543 186 S HA 0.765 5.235 4.470 0.000 0.000 0.271 186 S C -1.931 172.819 174.600 0.250 0.000 1.148 186 S CA -0.659 57.640 58.200 0.166 0.000 0.914 186 S CB 0.540 63.805 63.200 0.108 0.000 1.096 186 S HN 0.618 nan 8.310 nan 0.000 0.471 187 L N 1.561 122.966 121.223 0.304 0.000 2.479 187 L HA 1.024 5.364 4.340 0.000 0.000 0.255 187 L C -0.645 176.361 176.870 0.227 0.000 1.026 187 L CA -0.561 54.436 54.840 0.263 0.000 0.842 187 L CB 1.532 43.764 42.059 0.287 0.000 1.444 187 L HN 0.645 nan 8.230 nan 0.000 0.409 188 S N -0.202 115.656 115.700 0.263 0.000 2.568 188 S HA 0.899 5.369 4.470 0.000 0.000 0.293 188 S C -0.673 174.184 174.600 0.428 0.000 1.089 188 S CA -0.386 57.983 58.200 0.281 0.000 0.945 188 S CB 1.583 64.898 63.200 0.193 0.000 1.077 188 S HN 1.132 nan 8.310 nan 0.000 0.485 189 S N 0.710 116.652 115.700 0.402 0.000 2.571 189 S HA 0.757 5.227 4.470 0.000 0.000 0.284 189 S C -0.703 174.207 174.600 0.516 0.000 1.128 189 S CA -0.349 58.129 58.200 0.463 0.000 0.970 189 S CB 0.773 64.237 63.200 0.440 0.000 1.039 189 S HN 1.741 nan 8.310 nan 0.000 0.485 190 V N 2.050 122.186 119.914 0.371 0.000 3.141 190 V HA 1.026 5.146 4.120 0.000 0.000 0.312 190 V C -0.874 175.101 176.094 -0.199 0.000 1.157 190 V CA -0.688 61.697 62.300 0.142 0.000 1.041 190 V CB 1.508 33.465 31.823 0.222 0.000 1.071 190 V HN 0.832 nan 8.190 nan 0.000 0.441 191 V N 1.527 121.188 119.914 -0.421 0.000 2.969 191 V HA 0.804 4.924 4.120 0.000 0.000 0.304 191 V C -0.277 175.572 176.094 -0.407 0.000 1.192 191 V CA 0.547 62.517 62.300 -0.550 0.000 0.962 191 V CB 2.641 33.879 31.823 -0.975 0.000 1.045 191 V HN 1.536 nan 8.190 nan 0.000 0.428 192 T N 3.378 117.749 114.554 -0.305 0.000 2.824 192 T HA 0.863 5.213 4.350 0.000 0.000 0.280 192 T C -0.448 174.106 174.700 -0.245 0.000 0.995 192 T CA -0.208 61.758 62.100 -0.222 0.000 1.009 192 T CB 1.427 70.225 68.868 -0.116 0.000 0.955 192 T HN 1.700 nan 8.240 nan 0.000 0.452 193 V N -1.258 118.521 119.914 -0.225 0.000 3.188 193 V HA 0.787 4.907 4.120 0.000 0.000 0.305 193 V C -3.325 172.719 176.094 -0.084 0.000 1.232 193 V CA -3.208 58.989 62.300 -0.171 0.000 1.043 193 V CB 1.463 33.119 31.823 -0.278 0.000 1.068 193 V HN 0.646 nan 8.190 nan 0.000 0.439 194 P HA 0.279 nan 4.420 nan 0.000 0.267 194 P C 0.779 178.084 177.300 0.009 0.000 1.205 194 P CA 0.351 63.449 63.100 -0.004 0.000 0.765 194 P CB 0.991 32.700 31.700 0.015 0.000 0.828 195 S N 1.624 117.325 115.700 0.002 0.000 2.419 195 S HA -0.157 4.314 4.470 0.000 0.000 0.235 195 S C 1.734 176.352 174.600 0.030 0.000 1.019 195 S CA 1.795 60.002 58.200 0.011 0.000 0.982 195 S CB -0.723 62.480 63.200 0.005 0.000 0.789 195 S HN 0.664 nan 8.310 nan 0.000 0.490 196 S N 1.451 117.168 115.700 0.028 0.000 2.555 196 S HA -0.004 4.466 4.470 0.000 0.000 0.230 196 S C 1.603 176.231 174.600 0.046 0.000 0.978 196 S CA 0.793 59.011 58.200 0.031 0.000 0.934 196 S CB -0.354 62.859 63.200 0.022 0.000 0.766 196 S HN 0.574 nan 8.310 nan 0.000 0.533 197 S N 0.937 116.680 115.700 0.072 0.000 2.535 197 S HA 0.297 4.767 4.470 0.000 0.000 0.214 197 S C 1.504 176.189 174.600 0.141 0.000 0.980 197 S CA -0.336 57.926 58.200 0.102 0.000 0.907 197 S CB -0.679 62.614 63.200 0.155 0.000 0.790 197 S HN 0.489 nan 8.310 nan 0.000 0.510 198 L N 1.055 122.363 121.223 0.141 0.000 2.353 198 L HA 0.078 4.418 4.340 0.000 0.000 0.220 198 L C 2.337 179.264 176.870 0.096 0.000 1.133 198 L CA 1.194 56.129 54.840 0.157 0.000 0.798 198 L CB -0.571 41.552 42.059 0.107 0.000 0.922 198 L HN 0.594 nan 8.230 nan 0.000 0.445 199 G N -1.268 107.568 108.800 0.060 0.000 3.159 199 G HA2 0.108 4.068 3.960 0.000 0.000 0.232 199 G HA3 0.108 4.068 3.960 0.000 0.000 0.232 199 G C 0.543 175.452 174.900 0.015 0.000 1.116 199 G CA 0.598 45.718 45.100 0.035 0.000 0.767 199 G HN 0.353 nan 8.290 nan 0.000 0.547 206 Y N 1.984 122.363 120.300 0.132 0.000 2.328 206 Y HA 0.766 5.316 4.550 -0.000 0.000 0.336 206 Y C 0.110 176.187 175.900 0.294 0.000 0.960 206 Y CA -1.458 56.786 58.100 0.241 0.000 1.134 206 Y CB 1.611 40.205 38.460 0.223 0.000 1.166 206 Y HN 0.712 nan 8.280 nan 0.000 0.464 207 I N 3.835 124.649 120.570 0.408 0.000 2.499 207 I HA 0.367 4.538 4.170 0.000 0.000 0.288 207 I C -0.720 175.299 176.117 -0.163 0.000 1.048 207 I CA -0.939 60.438 61.300 0.129 0.000 1.062 207 I CB 1.461 39.487 38.000 0.043 0.000 1.238 207 I HN 0.655 nan 8.210 nan 0.000 0.426 208 c N 2.767 121.013 118.600 -0.589 0.000 2.307 208 c HA 0.569 5.139 4.570 0.000 0.000 0.340 208 c C -0.110 173.656 174.090 -0.539 0.000 1.275 208 c CA -0.838 54.814 56.329 -1.129 0.000 1.811 208 c CB -0.695 40.922 42.510 -1.488 0.000 2.372 208 c HN 0.789 nan 8.230 nan 0.000 0.531 209 N N 2.295 120.729 118.700 -0.444 0.000 2.457 209 N HA 0.529 5.269 4.740 0.000 0.000 0.250 209 N C -0.802 174.566 175.510 -0.236 0.000 0.982 209 N CA -0.415 52.484 53.050 -0.251 0.000 0.941 209 N CB 1.522 39.911 38.487 -0.164 0.000 1.120 209 N HN 0.650 nan 8.380 nan 0.000 0.505 210 V N 2.251 122.045 119.914 -0.199 0.000 2.435 210 V HA 0.391 4.511 4.120 0.000 0.000 0.290 210 V C -0.157 175.861 176.094 -0.127 0.000 1.030 210 V CA -0.775 61.421 62.300 -0.174 0.000 0.881 210 V CB 1.368 33.082 31.823 -0.181 0.000 0.983 210 V HN 0.720 nan 8.190 nan 0.000 0.445 211 N N 2.706 121.338 118.700 -0.114 0.000 2.461 211 N HA 0.282 5.023 4.740 0.000 0.000 0.284 211 N C -1.587 173.890 175.510 -0.055 0.000 1.049 211 N CA -0.441 52.562 53.050 -0.079 0.000 0.889 211 N CB 1.509 39.950 38.487 -0.076 0.000 1.365 211 N HN 0.864 nan 8.380 nan 0.000 0.499 212 H N 2.854 121.831 119.070 -0.155 0.000 2.736 212 H HA 0.253 4.809 4.556 0.000 0.000 0.271 212 H C 0.920 176.191 175.328 -0.094 0.000 1.184 212 H CA -0.388 55.562 56.048 -0.163 0.000 1.378 212 H CB 0.905 30.552 29.762 -0.192 0.000 1.428 212 H HN 0.559 nan 8.280 nan 0.000 0.500 213 K N 3.950 124.182 120.400 -0.279 0.000 2.063 213 K HA -0.059 4.262 4.320 0.000 0.000 0.208 213 K C -0.932 175.492 176.600 -0.293 0.000 1.048 213 K CA 1.484 57.632 56.287 -0.233 0.000 0.928 213 K CB -0.423 31.978 32.500 -0.165 0.000 0.713 213 K HN 0.470 nan 8.250 nan 0.000 0.442 214 P HA -0.147 nan 4.420 nan 0.000 0.217 214 P C 0.915 178.109 177.300 -0.177 0.000 1.148 214 P CA 1.695 64.600 63.100 -0.326 0.000 0.828 214 P CB 0.080 31.552 31.700 -0.380 0.000 0.783 215 S N -3.006 112.591 115.700 -0.172 0.000 2.539 215 S HA 0.160 4.631 4.470 0.000 0.000 0.221 215 S C 0.796 175.410 174.600 0.025 0.000 0.987 215 S CA 0.053 58.285 58.200 0.053 0.000 0.929 215 S CB -1.024 62.342 63.200 0.276 0.000 0.832 215 S HN 0.023 nan 8.310 nan 0.000 0.492 216 N N 1.211 119.888 118.700 -0.038 0.000 2.740 216 N HA -0.152 4.588 4.740 0.000 0.000 0.248 216 N C -1.128 174.380 175.510 -0.003 0.000 1.062 216 N CA 1.105 54.138 53.050 -0.029 0.000 0.704 216 N CB -1.941 36.534 38.487 -0.021 0.000 0.968 216 N HN 0.497 nan 8.380 nan 0.000 0.547 217 T N 1.715 116.284 114.554 0.024 0.000 2.727 217 T HA 0.284 4.634 4.350 0.000 0.000 0.298 217 T C 0.094 174.785 174.700 -0.016 0.000 0.942 217 T CA -0.255 61.856 62.100 0.019 0.000 0.997 217 T CB 0.743 69.641 68.868 0.050 0.000 0.917 217 T HN 0.109 nan 8.240 nan 0.000 0.487 218 K N 3.340 123.720 120.400 -0.034 0.000 2.626 218 K HA 0.487 4.808 4.320 0.000 0.000 0.223 218 K C -1.143 175.421 176.600 -0.059 0.000 0.992 218 K CA -0.567 55.689 56.287 -0.051 0.000 1.024 218 K CB 1.674 34.147 32.500 -0.045 0.000 1.225 218 K HN 0.300 nan 8.250 nan 0.000 0.498 219 V N 1.874 121.740 119.914 -0.080 0.000 2.513 219 V HA 0.286 4.407 4.120 0.000 0.000 0.299 219 V C -0.415 175.615 176.094 -0.107 0.000 1.035 219 V CA -0.795 61.453 62.300 -0.087 0.000 0.889 219 V CB 1.889 33.652 31.823 -0.099 0.000 0.988 219 V HN 0.588 nan 8.190 nan 0.000 0.440 220 D N 3.555 123.902 120.400 -0.089 0.000 2.464 220 D HA 0.275 4.915 4.640 0.000 0.000 0.243 220 D C -0.394 175.858 176.300 -0.080 0.000 1.104 220 D CA -0.564 53.377 54.000 -0.098 0.000 0.883 220 D CB 1.928 42.687 40.800 -0.068 0.000 1.050 220 D HN 0.320 nan 8.370 nan 0.000 0.524 221 K N 2.058 122.393 120.400 -0.108 0.000 2.248 221 K HA 0.181 4.501 4.320 0.000 0.000 0.281 221 K C 0.039 176.628 176.600 -0.018 0.000 1.054 221 K CA -0.567 55.684 56.287 -0.060 0.000 0.903 221 K CB 1.181 33.640 32.500 -0.068 0.000 1.077 221 K HN 0.109 nan 8.250 nan 0.000 0.474 226 E N 4.322 124.615 120.200 0.155 0.000 2.416 226 E HA 0.795 5.145 4.350 0.000 0.000 0.273 226 E C -3.134 173.527 176.600 0.102 0.000 0.935 226 E CA -2.446 54.035 56.400 0.134 0.000 0.784 226 E CB 2.548 32.310 29.700 0.103 0.000 1.301 226 E HN 0.374 nan 8.360 nan 0.000 0.454 227 P HA -0.003 nan 4.420 nan 0.000 0.266 227 P C -0.763 176.570 177.300 0.054 0.000 1.195 227 P CA 0.039 63.178 63.100 0.065 0.000 0.768 227 P CB 0.572 32.307 31.700 0.058 0.000 0.838 228 K N 0.000 120.427 120.400 0.045 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.310 56.287 0.038 0.000 0.838 228 K CB 0.000 32.521 32.500 0.034 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543