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 3cj2_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.298 175.328 -0.051 0.000 0.993 1 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 1 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 2 M N 1.995 121.590 119.600 -0.009 0.000 2.238 2 M HA 0.026 4.505 4.480 -0.002 0.000 0.350 2 M C 1.957 178.161 176.300 -0.159 0.000 1.321 2 M CA 0.442 55.712 55.300 -0.051 0.000 1.097 2 M CB 0.743 33.315 32.600 -0.046 0.000 1.713 2 M HN 0.291 nan 8.290 nan 0.000 0.455 3 S N 3.285 118.824 115.700 -0.268 0.000 2.387 3 S HA -0.133 4.336 4.470 -0.002 0.000 0.230 3 S C 0.153 174.312 174.600 -0.735 0.000 1.035 3 S CA 1.093 58.999 58.200 -0.490 0.000 1.014 3 S CB -0.174 62.642 63.200 -0.639 0.000 0.836 3 S HN 0.644 nan 8.310 nan 0.000 0.466 4 Y N 0.637 120.753 120.300 -0.307 0.000 2.534 4 Y HA 0.552 5.100 4.550 -0.002 0.000 0.345 4 Y C -0.030 175.533 175.900 -0.562 0.000 1.031 4 Y CA -0.804 56.963 58.100 -0.556 0.000 1.022 4 Y CB 2.037 39.971 38.460 -0.876 0.000 1.292 4 Y HN 0.170 nan 8.280 nan 0.000 0.459 5 T N -2.171 112.112 114.554 -0.452 0.000 2.887 5 T HA 0.727 5.076 4.350 -0.002 0.000 0.288 5 T C -1.192 173.248 174.700 -0.433 0.000 1.021 5 T CA -0.769 61.136 62.100 -0.325 0.000 1.000 5 T CB 1.280 70.078 68.868 -0.116 0.000 1.034 5 T HN 0.568 nan 8.240 nan 0.000 0.467 6 W N 0.482 121.837 121.300 0.091 0.000 2.799 6 W HA 0.518 5.177 4.660 -0.001 0.000 0.349 6 W C 1.223 177.771 176.519 0.047 0.000 1.100 6 W CA -0.747 56.637 57.345 0.065 0.000 1.174 6 W CB 2.195 31.677 29.460 0.037 0.000 1.427 6 W HN 0.883 nan 8.180 nan 0.000 0.547 7 T N -3.059 111.684 114.554 0.315 0.000 2.990 7 T HA 0.363 4.711 4.350 -0.002 0.000 0.250 7 T C 1.317 176.099 174.700 0.136 0.000 1.041 7 T CA 0.645 62.850 62.100 0.175 0.000 1.010 7 T CB 0.333 69.282 68.868 0.134 0.000 1.003 7 T HN 1.238 nan 8.240 nan 0.000 0.499 8 G N 1.502 110.387 108.800 0.142 0.000 2.213 8 G HA2 0.007 3.965 3.960 -0.002 0.000 0.226 8 G HA3 0.007 3.965 3.960 -0.002 0.000 0.226 8 G C 0.397 175.316 174.900 0.033 0.000 0.992 8 G CA -0.160 44.977 45.100 0.061 0.000 0.632 8 G HN 1.147 nan 8.290 nan 0.000 0.511 9 A N 0.947 123.801 122.820 0.057 0.000 2.498 9 A HA 0.603 4.921 4.320 -0.002 0.000 0.239 9 A C 0.818 178.405 177.584 0.003 0.000 1.068 9 A CA 0.231 52.289 52.037 0.034 0.000 0.766 9 A CB 0.187 19.218 19.000 0.052 0.000 1.003 9 A HN 0.869 nan 8.150 nan 0.000 0.497 10 L N 2.262 123.475 121.223 -0.016 0.000 2.417 10 L HA 0.228 4.566 4.340 -0.002 0.000 0.268 10 L C 0.158 177.005 176.870 -0.039 0.000 1.158 10 L CA -0.262 54.551 54.840 -0.046 0.000 0.819 10 L CB 0.713 42.749 42.059 -0.037 0.000 1.112 10 L HN 0.564 nan 8.230 nan 0.000 0.458 11 I N 2.303 122.829 120.570 -0.074 0.000 2.505 11 I HA 0.032 4.201 4.170 -0.002 0.000 0.287 11 I C 0.588 176.689 176.117 -0.025 0.000 1.104 11 I CA 0.152 61.423 61.300 -0.048 0.000 1.387 11 I CB 0.498 38.450 38.000 -0.079 0.000 1.404 11 I HN 0.655 nan 8.210 nan 0.000 0.528 12 T N 5.038 119.589 114.554 -0.004 0.000 2.918 12 T HA 0.607 4.956 4.350 -0.002 0.000 0.286 12 T C -2.461 172.250 174.700 0.018 0.000 1.026 12 T CA -2.029 60.073 62.100 0.003 0.000 1.031 12 T CB 1.962 70.832 68.868 0.004 0.000 1.046 12 T HN 0.274 nan 8.240 nan 0.000 0.479 13 P HA 0.332 nan 4.420 nan 0.000 0.276 13 P C 0.156 177.475 177.300 0.032 0.000 1.261 13 P CA -0.675 62.444 63.100 0.031 0.000 0.800 13 P CB 0.896 32.614 31.700 0.031 0.000 1.066 14 C N 0.072 119.395 119.300 0.038 0.000 2.533 14 C HA 0.486 4.944 4.460 -0.002 0.000 0.272 14 C C 1.229 176.237 174.990 0.029 0.000 1.371 14 C CA 0.978 60.017 59.018 0.034 0.000 1.758 14 C CB -0.932 26.833 27.740 0.042 0.000 1.972 14 C HN 0.711 nan 8.230 nan 0.000 0.522 15 A N -0.744 122.095 122.820 0.033 0.000 2.599 15 A HA 0.730 5.049 4.320 -0.002 0.000 0.290 15 A C -0.781 176.826 177.584 0.038 0.000 1.101 15 A CA 0.087 52.144 52.037 0.033 0.000 0.674 15 A CB -0.115 18.906 19.000 0.036 0.000 1.277 15 A HN 0.507 nan 8.150 nan 0.000 0.419 16 A N 0.202 123.045 122.820 0.039 0.000 2.531 16 A HA 0.489 4.808 4.320 -0.002 0.000 0.236 16 A C 0.000 177.621 177.584 0.062 0.000 1.062 16 A CA 0.557 52.621 52.037 0.045 0.000 0.760 16 A CB -0.363 18.662 19.000 0.041 0.000 0.995 16 A HN 0.640 nan 8.150 nan 0.000 0.501 17 E N 1.516 121.758 120.200 0.070 0.000 2.187 17 E HA 0.331 4.680 4.350 -0.002 0.000 0.268 17 E C -0.981 175.696 176.600 0.128 0.000 0.896 17 E CA -0.479 55.978 56.400 0.095 0.000 0.766 17 E CB 1.585 31.332 29.700 0.078 0.000 1.142 17 E HN 0.744 nan 8.360 nan 0.000 0.408 18 E N 1.207 121.522 120.200 0.191 0.000 2.289 18 E HA 0.073 4.422 4.350 -0.002 0.000 0.278 18 E C 0.271 177.084 176.600 0.354 0.000 1.032 18 E CA -0.094 56.462 56.400 0.260 0.000 0.854 18 E CB 1.001 30.890 29.700 0.315 0.000 1.046 18 E HN 0.557 nan 8.360 nan 0.000 0.409 19 S N 2.641 118.523 115.700 0.303 0.000 2.514 19 S HA -0.031 4.438 4.470 -0.002 0.000 0.223 19 S C 0.638 175.506 174.600 0.447 0.000 1.046 19 S CA -0.306 58.103 58.200 0.348 0.000 0.914 19 S CB 0.001 63.343 63.200 0.236 0.000 0.807 19 S HN 0.447 nan 8.310 nan 0.000 0.497 20 K N 1.759 122.344 120.400 0.309 0.000 2.174 20 K HA 0.402 4.721 4.320 -0.002 0.000 0.275 20 K C -0.442 176.197 176.600 0.066 0.000 1.015 20 K CA -0.863 55.554 56.287 0.216 0.000 0.933 20 K CB 0.908 33.472 32.500 0.106 0.000 1.025 20 K HN 0.175 nan 8.250 nan 0.000 0.463 21 L N 3.866 125.119 121.223 0.049 0.000 2.660 21 L HA 0.055 4.393 4.340 -0.002 0.000 0.272 21 L C -2.341 174.241 176.870 -0.480 0.000 1.194 21 L CA -0.789 53.875 54.840 -0.293 0.000 0.945 21 L CB -0.362 41.678 42.059 -0.030 0.000 1.212 21 L HN 0.559 nan 8.230 nan 0.000 0.490 22 P HA 0.156 nan 4.420 nan 0.000 0.268 22 P C -0.972 176.084 177.300 -0.406 0.000 1.205 22 P CA 0.099 62.885 63.100 -0.524 0.000 0.771 22 P CB 0.475 31.812 31.700 -0.605 0.000 0.858 23 I N 2.971 123.360 120.570 -0.301 0.000 2.436 23 I HA 0.345 4.514 4.170 -0.002 0.000 0.289 23 I C 0.330 176.332 176.117 -0.192 0.000 1.010 23 I CA -0.673 60.455 61.300 -0.286 0.000 1.098 23 I CB 1.463 39.273 38.000 -0.316 0.000 1.266 23 I HN 0.467 nan 8.210 nan 0.000 0.434 24 N N 4.483 123.088 118.700 -0.159 0.000 3.201 24 N HA 0.464 5.203 4.740 -0.002 0.000 0.344 24 N C 0.454 175.920 175.510 -0.073 0.000 1.465 24 N CA -0.475 52.511 53.050 -0.106 0.000 0.731 24 N CB 0.691 39.116 38.487 -0.103 0.000 1.677 24 N HN 0.390 nan 8.380 nan 0.000 0.631 25 A N -0.659 122.130 122.820 -0.052 0.000 2.172 25 A HA 0.128 4.447 4.320 -0.002 0.000 0.216 25 A C 1.697 179.267 177.584 -0.022 0.000 1.154 25 A CA 0.807 52.824 52.037 -0.033 0.000 0.701 25 A CB -0.922 18.060 19.000 -0.031 0.000 0.789 25 A HN 0.547 nan 8.150 nan 0.000 0.465 26 L N -1.284 119.924 121.223 -0.024 0.000 2.554 26 L HA 0.045 4.383 4.340 -0.002 0.000 0.225 26 L C 2.381 179.286 176.870 0.059 0.000 1.104 26 L CA 0.477 55.323 54.840 0.009 0.000 0.866 26 L CB -0.119 41.927 42.059 -0.022 0.000 1.047 26 L HN 0.191 nan 8.230 nan 0.000 0.468 27 S N 0.628 116.335 115.700 0.011 0.000 2.359 27 S HA -0.139 4.329 4.470 -0.002 0.000 0.224 27 S C 1.696 176.350 174.600 0.091 0.000 1.035 27 S CA 1.410 59.614 58.200 0.007 0.000 1.018 27 S CB -0.274 62.843 63.200 -0.139 0.000 0.876 27 S HN 0.462 nan 8.310 nan 0.000 0.448 28 N N 1.571 120.336 118.700 0.108 0.000 2.381 28 N HA -0.036 4.702 4.740 -0.002 0.000 0.182 28 N C 1.808 177.357 175.510 0.066 0.000 1.025 28 N CA 1.135 54.263 53.050 0.130 0.000 0.888 28 N CB -0.417 38.132 38.487 0.102 0.000 0.965 28 N HN 0.583 nan 8.380 nan 0.000 0.438 29 S N -0.448 115.288 115.700 0.059 0.000 2.481 29 S HA -0.013 4.456 4.470 -0.002 0.000 0.231 29 S C 1.757 176.407 174.600 0.083 0.000 0.996 29 S CA 0.309 58.527 58.200 0.030 0.000 0.942 29 S CB -0.065 63.166 63.200 0.052 0.000 0.768 29 S HN 0.180 nan 8.310 nan 0.000 0.520 30 L N 0.354 121.626 121.223 0.082 0.000 2.262 30 L HA 0.596 4.934 4.340 -0.002 0.000 0.197 30 L C 0.149 177.079 176.870 0.100 0.000 1.073 30 L CA 0.812 55.686 54.840 0.056 0.000 0.800 30 L CB 0.196 42.058 42.059 -0.328 0.000 0.987 30 L HN 0.571 nan 8.230 nan 0.000 0.470 31 L N -1.555 119.717 121.223 0.081 0.000 2.482 31 L HA 0.420 4.759 4.340 -0.002 0.000 0.263 31 L C -0.003 176.917 176.870 0.084 0.000 0.957 31 L CA -0.552 54.327 54.840 0.065 0.000 0.836 31 L CB 1.714 43.821 42.059 0.079 0.000 1.324 31 L HN 0.025 nan 8.230 nan 0.000 0.406 32 R N 1.221 121.671 120.500 -0.082 0.000 2.254 32 R HA 0.201 4.540 4.340 -0.002 0.000 0.193 32 R C -0.017 176.118 176.300 -0.275 0.000 0.929 32 R CA 0.124 56.096 56.100 -0.212 0.000 1.038 32 R CB 0.172 30.414 30.300 -0.096 0.000 1.009 32 R HN 0.684 nan 8.270 nan 0.000 0.512 33 H N 0.544 119.508 119.070 -0.177 0.000 2.680 33 H HA 0.109 4.663 4.556 -0.002 0.000 0.224 33 H C 0.418 175.743 175.328 -0.005 0.000 1.866 33 H CA -0.348 55.634 56.048 -0.111 0.000 1.302 33 H CB -0.007 29.742 29.762 -0.021 0.000 1.709 33 H HN 0.336 nan 8.280 nan 0.000 0.537 34 H N 0.638 119.799 119.070 0.152 0.000 2.387 34 H HA -0.137 4.417 4.556 -0.002 0.000 0.299 34 H C 1.448 176.850 175.328 0.123 0.000 1.099 34 H CA 0.675 56.788 56.048 0.108 0.000 1.315 34 H CB 0.304 30.104 29.762 0.063 0.000 1.380 34 H HN 0.512 nan 8.280 nan 0.000 0.513 35 N N 0.478 119.304 118.700 0.210 0.000 2.573 35 N HA -0.081 4.657 4.740 -0.002 0.000 0.187 35 N C 1.348 176.963 175.510 0.176 0.000 1.107 35 N CA 0.647 53.794 53.050 0.162 0.000 0.918 35 N CB 0.061 38.603 38.487 0.092 0.000 0.966 35 N HN 0.479 nan 8.380 nan 0.000 0.448 36 M N 0.066 119.786 119.600 0.200 0.000 2.419 36 M HA 0.057 4.536 4.480 -0.002 0.000 0.264 36 M C 0.302 176.776 176.300 0.290 0.000 1.082 36 M CA 0.519 55.948 55.300 0.215 0.000 1.119 36 M CB 0.086 32.808 32.600 0.204 0.000 1.398 36 M HN -0.226 nan 8.290 nan 0.000 0.453 37 V N 1.467 121.559 119.914 0.298 0.000 2.427 37 V HA 0.299 4.417 4.120 -0.002 0.000 0.286 37 V C -0.775 175.571 176.094 0.421 0.000 1.034 37 V CA -0.712 61.772 62.300 0.307 0.000 0.893 37 V CB 0.948 32.933 31.823 0.270 0.000 0.982 37 V HN 0.365 nan 8.190 nan 0.000 0.452 38 Y N 2.598 123.055 120.300 0.261 0.000 2.571 38 Y HA 0.897 5.445 4.550 -0.002 0.000 0.341 38 Y C -0.419 175.557 175.900 0.128 0.000 1.076 38 Y CA -1.464 56.794 58.100 0.263 0.000 1.029 38 Y CB 1.503 40.079 38.460 0.193 0.000 1.308 38 Y HN 0.684 nan 8.280 nan 0.000 0.461 39 A N 1.984 124.859 122.820 0.091 0.000 2.317 39 A HA 0.625 4.943 4.320 -0.002 0.000 0.327 39 A C 0.161 177.823 177.584 0.131 0.000 1.178 39 A CA -0.298 51.597 52.037 -0.236 0.000 0.817 39 A CB 0.176 18.808 19.000 -0.614 0.000 1.189 39 A HN 1.105 nan 8.150 nan 0.000 0.489 40 T N 0.395 115.028 114.554 0.131 0.000 2.932 40 T HA 0.479 4.828 4.350 -0.002 0.000 0.312 40 T C 0.432 175.191 174.700 0.098 0.000 1.071 40 T CA 0.518 62.744 62.100 0.210 0.000 1.128 40 T CB 0.398 69.408 68.868 0.236 0.000 0.984 40 T HN 1.492 nan 8.240 nan 0.000 0.549 41 T N -1.743 112.871 114.554 0.099 0.000 2.838 41 T HA 0.494 4.842 4.350 -0.002 0.000 0.292 41 T C 1.495 176.223 174.700 0.046 0.000 1.113 41 T CA -0.232 61.907 62.100 0.065 0.000 1.008 41 T CB 1.210 70.122 68.868 0.073 0.000 1.259 41 T HN 0.846 nan 8.240 nan 0.000 0.520 42 S N 0.457 116.177 115.700 0.033 0.000 2.420 42 S HA -0.191 4.278 4.470 -0.002 0.000 0.237 42 S C 1.762 176.361 174.600 -0.000 0.000 1.023 42 S CA 0.577 58.785 58.200 0.014 0.000 0.991 42 S CB -0.643 62.565 63.200 0.013 0.000 0.792 42 S HN 0.650 nan 8.310 nan 0.000 0.488 43 R N 1.768 122.274 120.500 0.011 0.000 2.237 43 R HA 0.100 4.438 4.340 -0.002 0.000 0.219 43 R C 2.355 178.648 176.300 -0.010 0.000 1.080 43 R CA 1.175 57.275 56.100 -0.000 0.000 0.995 43 R CB -1.296 29.011 30.300 0.012 0.000 0.875 43 R HN 0.791 nan 8.270 nan 0.000 0.462 44 S N -0.789 114.911 115.700 -0.000 0.000 2.556 44 S HA 0.227 4.695 4.470 -0.002 0.000 0.216 44 S C 1.814 176.394 174.600 -0.032 0.000 0.970 44 S CA 0.261 58.455 58.200 -0.010 0.000 0.912 44 S CB 0.463 63.671 63.200 0.014 0.000 0.790 44 S HN 0.202 nan 8.310 nan 0.000 0.504 45 A N 1.852 124.643 122.820 -0.047 0.000 2.024 45 A HA 0.183 4.501 4.320 -0.002 0.000 0.220 45 A C 2.232 179.720 177.584 -0.160 0.000 1.164 45 A CA 1.442 53.427 52.037 -0.087 0.000 0.643 45 A CB -1.595 17.350 19.000 -0.092 0.000 0.806 45 A HN 0.659 nan 8.150 nan 0.000 0.451 46 G N 0.070 108.776 108.800 -0.158 0.000 2.422 46 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.218 46 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.218 46 G C 1.500 176.309 174.900 -0.151 0.000 1.146 46 G CA 1.089 46.071 45.100 -0.197 0.000 0.769 46 G HN 0.483 nan 8.290 nan 0.000 0.547 47 L N -0.304 120.864 121.223 -0.092 0.000 2.056 47 L HA 0.047 4.386 4.340 -0.002 0.000 0.207 47 L C 2.822 179.665 176.870 -0.045 0.000 1.078 47 L CA 1.149 55.956 54.840 -0.056 0.000 0.749 47 L CB -0.394 41.644 42.059 -0.035 0.000 0.901 47 L HN 0.113 nan 8.230 nan 0.000 0.433 48 R N 0.609 121.077 120.500 -0.053 0.000 2.096 48 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 48 R C 2.245 178.515 176.300 -0.049 0.000 1.127 48 R CA 1.508 57.592 56.100 -0.027 0.000 0.968 48 R CB -0.362 29.926 30.300 -0.019 0.000 0.861 48 R HN 0.377 nan 8.270 nan 0.000 0.440 49 Q N -0.228 119.469 119.800 -0.171 0.000 2.096 49 Q HA -0.166 4.172 4.340 -0.002 0.000 0.204 49 Q C 1.679 177.648 176.000 -0.052 0.000 0.982 49 Q CA 1.646 57.287 55.803 -0.270 0.000 0.850 49 Q CB -0.015 28.300 28.738 -0.706 0.000 0.901 49 Q HN 0.102 nan 8.270 nan 0.000 0.422 50 K N 0.974 121.347 120.400 -0.045 0.000 2.032 50 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 50 K C 1.809 178.490 176.600 0.135 0.000 1.048 50 K CA 1.334 57.651 56.287 0.050 0.000 0.927 50 K CB -0.380 32.132 32.500 0.019 0.000 0.712 50 K HN 0.092 nan 8.250 nan 0.000 0.441 51 K N 0.834 121.305 120.400 0.119 0.000 2.026 51 K HA -0.098 4.220 4.320 -0.002 0.000 0.208 51 K C 1.700 178.500 176.600 0.333 0.000 1.048 51 K CA 1.386 57.780 56.287 0.179 0.000 0.929 51 K CB 0.071 32.645 32.500 0.125 0.000 0.713 51 K HN 0.099 nan 8.250 nan 0.000 0.439 52 V N -1.398 118.693 119.914 0.295 0.000 3.623 52 V HA 0.103 4.222 4.120 -0.002 0.000 0.271 52 V C 0.038 176.279 176.094 0.246 0.000 1.248 52 V CA 0.284 62.796 62.300 0.354 0.000 1.156 52 V CB 0.003 31.988 31.823 0.270 0.000 0.870 52 V HN 0.021 nan 8.190 nan 0.000 0.453 53 T N 4.402 119.159 114.554 0.340 0.000 2.801 53 T HA 0.719 5.068 4.350 -0.002 0.000 0.306 53 T C -0.763 174.118 174.700 0.301 0.000 1.020 53 T CA -0.059 62.214 62.100 0.289 0.000 0.948 53 T CB 0.150 69.293 68.868 0.459 0.000 0.962 53 T HN 0.632 nan 8.240 nan 0.000 0.465 54 F N -0.300 119.755 119.950 0.175 0.000 2.741 54 F HA 0.659 5.184 4.527 -0.002 0.000 0.311 54 F C -1.124 174.724 175.800 0.080 0.000 1.149 54 F CA -1.682 56.385 58.000 0.112 0.000 0.930 54 F CB 0.713 39.770 39.000 0.095 0.000 1.312 54 F HN 0.173 nan 8.300 nan 0.000 0.450 55 D N 0.886 121.489 120.400 0.337 0.000 2.302 55 D HA 0.496 5.135 4.640 -0.002 0.000 0.248 55 D C -0.875 175.599 176.300 0.291 0.000 1.094 55 D CA 0.054 54.190 54.000 0.228 0.000 0.897 55 D CB 0.873 41.777 40.800 0.174 0.000 1.200 55 D HN 0.574 nan 8.370 nan 0.000 0.429 56 R N 2.218 122.833 120.500 0.192 0.000 2.494 56 R HA 0.664 5.003 4.340 -0.002 0.000 0.305 56 R C -1.000 175.304 176.300 0.006 0.000 0.959 56 R CA -0.634 55.548 56.100 0.136 0.000 0.864 56 R CB 1.207 31.563 30.300 0.093 0.000 1.159 56 R HN 0.315 nan 8.270 nan 0.000 0.446 57 L N 1.538 122.748 121.223 -0.021 0.000 2.381 57 L HA 0.547 4.886 4.340 -0.002 0.000 0.268 57 L C -0.477 176.340 176.870 -0.088 0.000 0.997 57 L CA -0.434 54.346 54.840 -0.099 0.000 0.818 57 L CB 2.119 44.146 42.059 -0.053 0.000 1.310 57 L HN 0.425 nan 8.230 nan 0.000 0.416 58 Q N 1.630 121.354 119.800 -0.126 0.000 2.285 58 Q HA 0.687 5.025 4.340 -0.002 0.000 0.269 58 Q C -1.444 174.495 176.000 -0.102 0.000 1.030 58 Q CA -0.727 55.016 55.803 -0.100 0.000 0.788 58 Q CB 3.270 31.929 28.738 -0.132 0.000 1.266 58 Q HN 0.547 nan 8.270 nan 0.000 0.438 59 V N 1.589 121.465 119.914 -0.064 0.000 2.376 59 V HA 0.622 4.741 4.120 -0.002 0.000 0.287 59 V C -0.883 175.203 176.094 -0.014 0.000 1.015 59 V CA -0.718 61.548 62.300 -0.056 0.000 0.834 59 V CB 0.970 32.764 31.823 -0.049 0.000 1.001 59 V HN 0.624 nan 8.190 nan 0.000 0.428 60 L N 5.741 126.907 121.223 -0.095 0.000 2.296 60 L HA 0.702 5.041 4.340 -0.002 0.000 0.286 60 L C -0.272 176.586 176.870 -0.020 0.000 1.023 60 L CA -0.430 54.304 54.840 -0.176 0.000 0.812 60 L CB 1.727 43.504 42.059 -0.470 0.000 1.223 60 L HN 0.909 nan 8.230 nan 0.000 0.421 61 D N 0.401 120.869 120.400 0.113 0.000 2.621 61 D HA 0.165 4.803 4.640 -0.002 0.000 0.255 61 D C 0.171 176.539 176.300 0.113 0.000 1.122 61 D CA -0.612 53.453 54.000 0.108 0.000 1.096 61 D CB 0.873 41.758 40.800 0.143 0.000 1.282 61 D HN 0.313 nan 8.370 nan 0.000 0.619 62 D N -0.996 119.415 120.400 0.018 0.000 2.144 62 D HA -0.159 4.479 4.640 -0.002 0.000 0.199 62 D C 1.731 178.033 176.300 0.004 0.000 0.984 62 D CA 1.129 55.114 54.000 -0.024 0.000 0.834 62 D CB -0.118 40.623 40.800 -0.100 0.000 0.955 62 D HN 0.414 nan 8.370 nan 0.000 0.465 63 H N -0.010 119.125 119.070 0.108 0.000 2.319 63 H HA -0.179 4.375 4.556 -0.002 0.000 0.297 63 H C 2.061 177.434 175.328 0.075 0.000 1.097 63 H CA 1.140 57.247 56.048 0.099 0.000 1.285 63 H CB -0.798 29.052 29.762 0.146 0.000 1.368 63 H HN 0.335 nan 8.280 nan 0.000 0.495 64 Y N 1.682 122.030 120.300 0.080 0.000 2.128 64 Y HA -0.225 4.324 4.550 -0.003 0.000 0.284 64 Y C 2.762 178.608 175.900 -0.090 0.000 1.154 64 Y CA 1.683 59.696 58.100 -0.145 0.000 1.149 64 Y CB -0.089 38.161 38.460 -0.350 0.000 0.976 64 Y HN -0.038 nan 8.280 nan 0.000 0.505 65 R N 0.003 120.580 120.500 0.128 0.000 2.115 65 R HA -0.137 4.202 4.340 -0.002 0.000 0.230 65 R C 1.711 177.990 176.300 -0.035 0.000 1.111 65 R CA 1.349 57.471 56.100 0.036 0.000 0.976 65 R CB -0.255 30.099 30.300 0.089 0.000 0.870 65 R HN 0.419 nan 8.270 nan 0.000 0.445 66 D N 0.030 120.427 120.400 -0.005 0.000 2.084 66 D HA -0.123 4.515 4.640 -0.002 0.000 0.194 66 D C 1.969 178.252 176.300 -0.029 0.000 0.990 66 D CA 1.065 55.065 54.000 -0.000 0.000 0.826 66 D CB -0.260 40.567 40.800 0.044 0.000 0.971 66 D HN -0.046 nan 8.370 nan 0.000 0.453 67 V N 1.112 120.992 119.914 -0.056 0.000 2.287 67 V HA -0.224 3.894 4.120 -0.002 0.000 0.248 67 V C 2.512 178.537 176.094 -0.115 0.000 1.053 67 V CA 1.237 63.487 62.300 -0.084 0.000 1.027 67 V CB -0.528 31.215 31.823 -0.135 0.000 0.646 67 V HN 0.145 nan 8.190 nan 0.000 0.447 68 L N 0.481 121.566 121.223 -0.230 0.000 2.042 68 L HA -0.206 4.132 4.340 -0.002 0.000 0.210 68 L C 2.431 179.236 176.870 -0.109 0.000 1.076 68 L CA 2.349 57.059 54.840 -0.216 0.000 0.749 68 L CB -0.838 41.023 42.059 -0.329 0.000 0.893 68 L HN 0.297 nan 8.230 nan 0.000 0.432 69 K N -0.417 119.936 120.400 -0.080 0.000 2.044 69 K HA -0.250 4.068 4.320 -0.002 0.000 0.210 69 K C 1.964 178.547 176.600 -0.029 0.000 1.049 69 K CA 2.165 58.426 56.287 -0.043 0.000 0.927 69 K CB -0.167 32.318 32.500 -0.026 0.000 0.713 69 K HN 0.525 nan 8.250 nan 0.000 0.443 70 E N 0.040 120.229 120.200 -0.019 0.000 2.077 70 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 70 E C 2.096 178.696 176.600 -0.000 0.000 0.989 70 E CA 1.650 58.050 56.400 0.000 0.000 0.800 70 E CB -0.073 29.638 29.700 0.019 0.000 0.746 70 E HN 0.360 nan 8.360 nan 0.000 0.452 71 M N 0.611 120.209 119.600 -0.003 0.000 2.086 71 M HA -0.179 4.299 4.480 -0.002 0.000 0.261 71 M C 2.140 178.415 176.300 -0.041 0.000 1.067 71 M CA 1.504 56.794 55.300 -0.017 0.000 1.116 71 M CB -0.190 32.402 32.600 -0.014 0.000 1.348 71 M HN -0.065 nan 8.290 nan 0.000 0.407 72 K N 0.467 120.840 120.400 -0.044 0.000 2.063 72 K HA -0.139 4.179 4.320 -0.002 0.000 0.208 72 K C 2.144 178.727 176.600 -0.027 0.000 1.048 72 K CA 1.515 57.779 56.287 -0.039 0.000 0.928 72 K CB -0.384 32.093 32.500 -0.039 0.000 0.713 72 K HN 0.326 nan 8.250 nan 0.000 0.442 73 A N 2.111 124.918 122.820 -0.022 0.000 1.883 73 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 73 A C 1.951 179.524 177.584 -0.018 0.000 1.186 73 A CA 1.659 53.687 52.037 -0.015 0.000 0.624 73 A CB -0.325 18.669 19.000 -0.009 0.000 0.822 73 A HN 0.170 nan 8.150 nan 0.000 0.444 74 K N -0.516 119.869 120.400 -0.025 0.000 2.026 74 K HA -0.083 4.235 4.320 -0.002 0.000 0.208 74 K C 2.344 178.920 176.600 -0.041 0.000 1.048 74 K CA 1.176 57.442 56.287 -0.035 0.000 0.929 74 K CB -0.494 31.977 32.500 -0.048 0.000 0.713 74 K HN 0.442 nan 8.250 nan 0.000 0.439 75 A N 1.458 124.252 122.820 -0.043 0.000 1.986 75 A HA -0.172 4.146 4.320 -0.002 0.000 0.220 75 A C 2.232 179.805 177.584 -0.017 0.000 1.171 75 A CA 1.917 53.934 52.037 -0.033 0.000 0.640 75 A CB -0.556 18.428 19.000 -0.027 0.000 0.811 75 A HN 0.211 nan 8.150 nan 0.000 0.451 76 S N -0.520 115.172 115.700 -0.015 0.000 2.469 76 S HA -0.118 4.351 4.470 -0.002 0.000 0.238 76 S C 2.008 176.603 174.600 -0.008 0.000 0.998 76 S CA 1.658 59.854 58.200 -0.007 0.000 0.957 76 S CB -0.527 62.669 63.200 -0.007 0.000 0.764 76 S HN 0.928 nan 8.310 nan 0.000 0.514 77 T N -0.617 113.928 114.554 -0.014 0.000 3.088 77 T HA 0.137 4.485 4.350 -0.002 0.000 0.259 77 T C 0.553 175.243 174.700 -0.016 0.000 1.122 77 T CA -0.005 62.086 62.100 -0.015 0.000 1.095 77 T CB -0.346 68.511 68.868 -0.019 0.000 0.930 77 T HN 0.039 nan 8.240 nan 0.000 0.508 78 V N 2.051 121.953 119.914 -0.019 0.000 2.530 78 V HA 0.362 4.480 4.120 -0.002 0.000 0.282 78 V C 0.159 176.248 176.094 -0.008 0.000 1.048 78 V CA -0.763 61.525 62.300 -0.021 0.000 0.997 78 V CB 0.977 32.782 31.823 -0.029 0.000 0.987 78 V HN 0.404 nan 8.190 nan 0.000 0.477 79 K N 3.727 124.122 120.400 -0.008 0.000 2.274 79 K HA 0.764 5.082 4.320 -0.002 0.000 0.262 79 K C -0.607 175.993 176.600 -0.000 0.000 0.961 79 K CA -0.358 55.930 56.287 0.001 0.000 0.833 79 K CB 1.468 33.970 32.500 0.002 0.000 1.102 79 K HN 0.851 nan 8.250 nan 0.000 0.436 80 A N 3.780 126.605 122.820 0.008 0.000 2.413 80 A HA 0.553 4.872 4.320 -0.002 0.000 0.307 80 A C -1.414 176.184 177.584 0.024 0.000 1.087 80 A CA -0.964 51.079 52.037 0.009 0.000 0.750 80 A CB 1.109 20.109 19.000 -0.000 0.000 1.296 80 A HN 0.841 nan 8.150 nan 0.000 0.423 81 K N 0.814 121.231 120.400 0.029 0.000 2.221 81 K HA 0.760 5.078 4.320 -0.002 0.000 0.243 81 K C -1.289 175.336 176.600 0.041 0.000 0.968 81 K CA -0.752 55.555 56.287 0.033 0.000 0.846 81 K CB 1.357 33.873 32.500 0.026 0.000 1.141 81 K HN 0.359 nan 8.250 nan 0.000 0.434 82 L N 2.825 124.067 121.223 0.031 0.000 2.290 82 L HA 0.260 4.599 4.340 -0.002 0.000 0.284 82 L C -0.880 175.973 176.870 -0.029 0.000 1.078 82 L CA -0.711 54.138 54.840 0.015 0.000 0.815 82 L CB 0.734 42.801 42.059 0.013 0.000 1.162 82 L HN 0.632 nan 8.230 nan 0.000 0.435 83 L N 3.573 124.768 121.223 -0.046 0.000 2.426 83 L HA 0.250 4.589 4.340 -0.002 0.000 0.271 83 L C 0.752 177.523 176.870 -0.165 0.000 1.169 83 L CA 0.458 55.249 54.840 -0.082 0.000 0.836 83 L CB 0.802 42.814 42.059 -0.077 0.000 1.112 83 L HN 0.846 nan 8.230 nan 0.000 0.465 84 S N 1.891 117.506 115.700 -0.142 0.000 2.584 84 S HA 0.137 4.605 4.470 -0.002 0.000 0.270 84 S C 1.459 175.928 174.600 -0.218 0.000 1.346 84 S CA -0.646 57.451 58.200 -0.172 0.000 1.018 84 S CB 0.673 63.803 63.200 -0.115 0.000 0.899 84 S HN 0.356 nan 8.310 nan 0.000 0.542 85 V N 2.397 122.154 119.914 -0.262 0.000 2.277 85 V HA -0.270 3.849 4.120 -0.002 0.000 0.253 85 V C 2.941 178.915 176.094 -0.200 0.000 1.067 85 V CA 2.482 64.611 62.300 -0.285 0.000 1.047 85 V CB -1.272 30.333 31.823 -0.364 0.000 0.649 85 V HN 1.051 nan 8.190 nan 0.000 0.447 86 E N 0.178 120.288 120.200 -0.150 0.000 2.106 86 E HA -0.261 4.087 4.350 -0.002 0.000 0.192 86 E C 1.916 178.446 176.600 -0.118 0.000 0.984 86 E CA 1.574 57.904 56.400 -0.118 0.000 0.806 86 E CB -0.431 29.218 29.700 -0.085 0.000 0.750 86 E HN 0.736 nan 8.360 nan 0.000 0.458 87 E N 1.308 121.434 120.200 -0.123 0.000 2.085 87 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 87 E C 2.189 178.683 176.600 -0.175 0.000 0.994 87 E CA 1.358 57.679 56.400 -0.132 0.000 0.801 87 E CB -0.184 29.445 29.700 -0.118 0.000 0.743 87 E HN 0.423 nan 8.360 nan 0.000 0.453 88 A N 0.848 123.558 122.820 -0.183 0.000 1.898 88 A HA -0.190 4.128 4.320 -0.002 0.000 0.216 88 A C 2.463 179.949 177.584 -0.164 0.000 1.181 88 A CA 1.225 53.146 52.037 -0.193 0.000 0.620 88 A CB -0.911 17.983 19.000 -0.176 0.000 0.819 88 A HN 0.370 nan 8.150 nan 0.000 0.442 89 C N -0.542 118.673 119.300 -0.143 0.000 2.398 89 C HA -0.122 4.336 4.460 -0.002 0.000 0.276 89 C C 2.966 177.892 174.990 -0.107 0.000 1.222 89 C CA 1.483 60.432 59.018 -0.114 0.000 1.746 89 C CB -1.060 26.614 27.740 -0.110 0.000 2.039 89 C HN 0.599 nan 8.230 nan 0.000 0.470 90 K N 0.271 120.608 120.400 -0.107 0.000 2.280 90 K HA 0.051 4.370 4.320 -0.002 0.000 0.202 90 K C 1.405 177.961 176.600 -0.074 0.000 1.047 90 K CA 0.639 56.879 56.287 -0.078 0.000 0.942 90 K CB -0.558 31.901 32.500 -0.068 0.000 0.739 90 K HN 0.666 nan 8.250 nan 0.000 0.457 91 L N 0.914 122.045 121.223 -0.154 0.000 2.599 91 L HA 0.048 4.387 4.340 -0.002 0.000 0.230 91 L C 0.505 177.287 176.870 -0.148 0.000 1.141 91 L CA 0.375 55.090 54.840 -0.207 0.000 0.877 91 L CB -0.276 41.531 42.059 -0.420 0.000 1.009 91 L HN 0.132 nan 8.230 nan 0.000 0.447 92 T N 1.599 116.083 114.554 -0.117 0.000 2.761 92 T HA 0.220 4.569 4.350 -0.002 0.000 0.296 92 T C -2.309 172.269 174.700 -0.204 0.000 0.934 92 T CA -1.217 60.805 62.100 -0.130 0.000 1.091 92 T CB 0.965 69.770 68.868 -0.105 0.000 0.896 92 T HN -0.143 nan 8.240 nan 0.000 0.515 93 P HA 0.117 nan 4.420 nan 0.000 0.265 93 P C -1.932 175.105 177.300 -0.439 0.000 1.193 93 P CA -1.294 61.557 63.100 -0.415 0.000 0.765 93 P CB 0.164 31.738 31.700 -0.210 0.000 0.823 94 P HA -0.127 nan 4.420 nan 0.000 0.220 94 P C 0.307 177.286 177.300 -0.535 0.000 1.148 94 P CA 1.599 64.385 63.100 -0.523 0.000 0.803 94 P CB -0.104 31.262 31.700 -0.558 0.000 0.782 95 H N -2.148 116.798 119.070 -0.208 0.000 2.488 95 H HA 0.296 4.850 4.556 -0.002 0.000 0.294 95 H C 0.400 175.647 175.328 -0.135 0.000 1.088 95 H CA -0.298 55.666 56.048 -0.139 0.000 1.086 95 H CB -0.080 29.614 29.762 -0.113 0.000 1.569 95 H HN -0.037 nan 8.280 nan 0.000 0.548 96 S N 1.106 116.747 115.700 -0.098 0.000 2.568 96 S HA 0.346 4.815 4.470 -0.002 0.000 0.282 96 S C 0.645 175.196 174.600 -0.080 0.000 1.338 96 S CA -0.522 57.614 58.200 -0.107 0.000 1.045 96 S CB 0.218 63.347 63.200 -0.117 0.000 0.873 96 S HN 0.546 nan 8.310 nan 0.000 0.516 97 A N 4.331 127.089 122.820 -0.104 0.000 2.548 97 A HA 0.245 4.563 4.320 -0.002 0.000 0.247 97 A C 0.510 178.082 177.584 -0.020 0.000 1.067 97 A CA -0.203 51.804 52.037 -0.050 0.000 0.757 97 A CB -0.267 18.701 19.000 -0.054 0.000 0.996 97 A HN 0.845 nan 8.150 nan 0.000 0.504 98 K N 2.193 122.574 120.400 -0.031 0.000 2.336 98 K HA 0.268 4.586 4.320 -0.002 0.000 0.262 98 K C 0.347 176.862 176.600 -0.141 0.000 0.992 98 K CA 0.098 56.332 56.287 -0.088 0.000 0.927 98 K CB 0.281 32.730 32.500 -0.085 0.000 0.956 98 K HN 0.399 nan 8.250 nan 0.000 0.495 99 S N 0.351 115.847 115.700 -0.340 0.000 2.565 99 S HA 0.201 4.670 4.470 -0.002 0.000 0.276 99 S C 1.384 175.789 174.600 -0.326 0.000 1.326 99 S CA 0.039 58.004 58.200 -0.392 0.000 1.045 99 S CB 0.743 63.350 63.200 -0.988 0.000 0.918 99 S HN 0.701 nan 8.310 nan 0.000 0.505 100 K N 3.615 123.825 120.400 -0.318 0.000 2.442 100 K HA -0.003 4.316 4.320 -0.002 0.000 0.199 100 K C 0.658 176.851 176.600 -0.677 0.000 1.044 100 K CA 1.571 57.557 56.287 -0.501 0.000 0.941 100 K CB -0.874 31.244 32.500 -0.638 0.000 0.759 100 K HN 0.785 nan 8.250 nan 0.000 0.472 101 F N 0.098 119.881 119.950 -0.277 0.000 2.730 101 F HA 0.399 4.924 4.527 -0.002 0.000 0.295 101 F C 1.465 177.166 175.800 -0.164 0.000 1.143 101 F CA -0.214 57.630 58.000 -0.260 0.000 1.367 101 F CB 0.242 38.960 39.000 -0.470 0.000 0.970 101 F HN 0.254 nan 8.300 nan 0.000 0.514 102 G N 0.849 109.601 108.800 -0.081 0.000 2.212 102 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.255 102 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.255 102 G C -0.486 174.497 174.900 0.138 0.000 1.062 102 G CA 0.157 45.267 45.100 0.015 0.000 0.815 102 G HN 0.593 nan 8.290 nan 0.000 0.497 103 Y N -2.937 117.368 120.300 0.009 0.000 2.656 103 Y HA 0.774 5.323 4.550 -0.002 0.000 0.334 103 Y C 0.372 176.277 175.900 0.009 0.000 1.179 103 Y CA -1.091 57.015 58.100 0.009 0.000 1.050 103 Y CB 0.521 38.992 38.460 0.019 0.000 1.308 103 Y HN 0.679 nan 8.280 nan 0.000 0.456 104 G N -0.088 108.782 108.800 0.116 0.000 2.932 104 G HA2 0.543 4.502 3.960 -0.002 0.000 0.283 104 G HA3 0.543 4.502 3.960 -0.002 0.000 0.283 104 G C 0.308 175.257 174.900 0.082 0.000 1.336 104 G CA -0.775 44.337 45.100 0.020 0.000 1.056 104 G HN 1.201 nan 8.290 nan 0.000 0.522 105 A N -0.301 122.514 122.820 -0.009 0.000 1.908 105 A HA -0.060 4.258 4.320 -0.002 0.000 0.218 105 A C 2.192 179.733 177.584 -0.072 0.000 1.181 105 A CA 2.188 54.196 52.037 -0.048 0.000 0.627 105 A CB -0.433 18.489 19.000 -0.128 0.000 0.818 105 A HN 0.562 nan 8.150 nan 0.000 0.445 106 K N -0.093 120.249 120.400 -0.098 0.000 2.148 106 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 106 K C 1.470 178.042 176.600 -0.047 0.000 1.050 106 K CA 1.294 57.518 56.287 -0.105 0.000 0.942 106 K CB -0.097 32.327 32.500 -0.127 0.000 0.724 106 K HN 0.497 nan 8.250 nan 0.000 0.446 107 D N 0.162 120.568 120.400 0.009 0.000 2.144 107 D HA -0.135 4.503 4.640 -0.002 0.000 0.199 107 D C 1.890 178.184 176.300 -0.010 0.000 0.984 107 D CA 1.077 55.091 54.000 0.024 0.000 0.834 107 D CB -0.031 40.829 40.800 0.101 0.000 0.955 107 D HN -0.041 nan 8.370 nan 0.000 0.465 108 V N 1.410 121.338 119.914 0.023 0.000 2.295 108 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 108 V C 2.530 178.589 176.094 -0.058 0.000 1.049 108 V CA 1.582 63.872 62.300 -0.018 0.000 1.024 108 V CB -0.354 31.497 31.823 0.047 0.000 0.648 108 V HN 0.118 nan 8.190 nan 0.000 0.447 109 R N 0.240 120.701 120.500 -0.065 0.000 2.115 109 R HA -0.087 4.252 4.340 -0.002 0.000 0.230 109 R C 1.862 178.123 176.300 -0.066 0.000 1.111 109 R CA 1.327 57.379 56.100 -0.080 0.000 0.976 109 R CB -0.338 29.896 30.300 -0.110 0.000 0.870 109 R HN 0.529 nan 8.270 nan 0.000 0.445 110 N N 0.915 119.580 118.700 -0.059 0.000 2.461 110 N HA 0.022 4.761 4.740 -0.002 0.000 0.188 110 N C 0.247 175.726 175.510 -0.051 0.000 1.134 110 N CA 0.395 53.415 53.050 -0.050 0.000 0.878 110 N CB 0.241 38.703 38.487 -0.041 0.000 0.972 110 N HN 0.153 nan 8.380 nan 0.000 0.456 111 L N 0.800 121.985 121.223 -0.064 0.000 3.634 111 L HA -0.214 4.125 4.340 -0.002 0.000 0.423 111 L C 0.173 177.002 176.870 -0.068 0.000 1.253 111 L CA -0.062 54.734 54.840 -0.073 0.000 0.885 111 L CB -2.599 39.423 42.059 -0.062 0.000 1.789 111 L HN 0.134 nan 8.230 nan 0.000 0.904 112 S N -1.171 114.486 115.700 -0.072 0.000 2.572 112 S HA 0.321 4.790 4.470 -0.002 0.000 0.279 112 S C 1.478 176.028 174.600 -0.083 0.000 1.341 112 S CA -0.125 58.037 58.200 -0.062 0.000 1.043 112 S CB 1.758 64.930 63.200 -0.047 0.000 0.887 112 S HN 0.467 nan 8.310 nan 0.000 0.516 113 S N 2.674 118.341 115.700 -0.055 0.000 2.382 113 S HA -0.222 4.247 4.470 -0.002 0.000 0.228 113 S C 1.692 176.253 174.600 -0.065 0.000 1.027 113 S CA 1.143 59.316 58.200 -0.046 0.000 0.991 113 S CB -0.636 62.550 63.200 -0.022 0.000 0.823 113 S HN 0.893 nan 8.310 nan 0.000 0.469 114 K N 2.005 122.360 120.400 -0.076 0.000 2.057 114 K HA 0.025 4.343 4.320 -0.002 0.000 0.207 114 K C 2.276 178.707 176.600 -0.281 0.000 1.049 114 K CA 1.141 57.375 56.287 -0.089 0.000 0.931 114 K CB -0.703 31.786 32.500 -0.018 0.000 0.714 114 K HN 0.387 nan 8.250 nan 0.000 0.440 115 A N 0.732 123.275 122.820 -0.462 0.000 1.845 115 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 115 A C 2.294 179.587 177.584 -0.485 0.000 1.195 115 A CA 1.880 53.377 52.037 -0.900 0.000 0.616 115 A CB -0.901 17.767 19.000 -0.554 0.000 0.832 115 A HN 0.165 nan 8.150 nan 0.000 0.443 116 V N 1.060 120.817 119.914 -0.261 0.000 2.343 116 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 116 V C 2.341 178.394 176.094 -0.068 0.000 1.051 116 V CA 2.152 64.346 62.300 -0.178 0.000 1.036 116 V CB -1.078 30.689 31.823 -0.093 0.000 0.654 116 V HN 0.542 nan 8.190 nan 0.000 0.451 117 N N -0.574 118.123 118.700 -0.005 0.000 2.104 117 N HA -0.201 4.537 4.740 -0.002 0.000 0.190 117 N C 1.880 177.425 175.510 0.059 0.000 1.024 117 N CA 1.700 54.792 53.050 0.070 0.000 0.853 117 N CB -0.562 37.947 38.487 0.037 0.000 1.008 117 N HN 0.658 nan 8.380 nan 0.000 0.424 118 H N 0.750 119.759 119.070 -0.103 0.000 2.357 118 H HA 0.028 4.582 4.556 -0.002 0.000 0.301 118 H C 2.127 177.429 175.328 -0.042 0.000 1.082 118 H CA 1.004 57.012 56.048 -0.066 0.000 1.342 118 H CB 0.035 29.795 29.762 -0.004 0.000 1.389 118 H HN 0.116 nan 8.280 nan 0.000 0.511 119 I N 0.358 120.826 120.570 -0.170 0.000 2.118 119 I HA -0.352 3.817 4.170 -0.002 0.000 0.241 119 I C 2.372 178.395 176.117 -0.156 0.000 1.070 119 I CA 1.793 62.975 61.300 -0.196 0.000 1.327 119 I CB -0.527 37.343 38.000 -0.217 0.000 1.034 119 I HN 0.364 nan 8.210 nan 0.000 0.405 120 H N 0.020 119.049 119.070 -0.068 0.000 2.352 120 H HA -0.177 4.377 4.556 -0.002 0.000 0.299 120 H C 2.551 177.886 175.328 0.012 0.000 1.097 120 H CA 1.911 57.956 56.048 -0.005 0.000 1.311 120 H CB -0.062 29.685 29.762 -0.025 0.000 1.377 120 H HN 0.421 nan 8.280 nan 0.000 0.504 121 S N 0.035 115.760 115.700 0.042 0.000 2.383 121 S HA -0.124 4.345 4.470 -0.002 0.000 0.227 121 S C 2.285 176.831 174.600 -0.090 0.000 1.026 121 S CA 1.099 59.283 58.200 -0.027 0.000 0.981 121 S CB -0.693 62.476 63.200 -0.052 0.000 0.818 121 S HN 0.162 nan 8.310 nan 0.000 0.472 122 V N 1.180 120.969 119.914 -0.208 0.000 2.287 122 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 122 V C 2.250 178.333 176.094 -0.018 0.000 1.053 122 V CA 1.997 64.195 62.300 -0.170 0.000 1.027 122 V CB -1.189 30.493 31.823 -0.235 0.000 0.646 122 V HN 0.702 nan 8.190 nan 0.000 0.447 123 W N 1.370 122.600 121.300 -0.115 0.000 2.329 123 W HA -0.298 4.362 4.660 -0.001 0.000 0.324 123 W C 2.642 179.136 176.519 -0.041 0.000 1.222 123 W CA 2.490 59.798 57.345 -0.062 0.000 1.270 123 W CB -0.393 29.044 29.460 -0.038 0.000 1.167 123 W HN 0.214 nan 8.180 nan 0.000 0.467 124 K N 0.458 120.904 120.400 0.077 0.000 2.077 124 K HA -0.339 3.980 4.320 -0.002 0.000 0.213 124 K C 1.764 178.296 176.600 -0.113 0.000 1.051 124 K CA 2.621 58.891 56.287 -0.027 0.000 0.929 124 K CB -0.720 31.806 32.500 0.044 0.000 0.715 124 K HN 0.154 nan 8.250 nan 0.000 0.451 125 D N -0.121 120.220 120.400 -0.099 0.000 2.117 125 D HA -0.146 4.492 4.640 -0.002 0.000 0.197 125 D C 2.037 178.245 176.300 -0.153 0.000 0.987 125 D CA 1.101 55.037 54.000 -0.106 0.000 0.829 125 D CB 0.026 40.773 40.800 -0.088 0.000 0.961 125 D HN 0.234 nan 8.370 nan 0.000 0.460 126 L N 0.002 121.095 121.223 -0.216 0.000 2.043 126 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 126 L C 2.522 179.207 176.870 -0.309 0.000 1.075 126 L CA 0.875 55.547 54.840 -0.280 0.000 0.752 126 L CB -0.430 41.391 42.059 -0.396 0.000 0.891 126 L HN 0.263 nan 8.230 nan 0.000 0.432 127 L N -0.873 120.122 121.223 -0.381 0.000 2.072 127 L HA -0.173 4.165 4.340 -0.002 0.000 0.205 127 L C 2.449 179.215 176.870 -0.174 0.000 1.079 127 L CA 1.210 55.866 54.840 -0.306 0.000 0.752 127 L CB -0.491 41.372 42.059 -0.327 0.000 0.906 127 L HN 0.273 nan 8.230 nan 0.000 0.436 128 E N -0.658 119.458 120.200 -0.140 0.000 2.107 128 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 128 E C 0.404 176.956 176.600 -0.079 0.000 0.982 128 E CA 0.635 56.982 56.400 -0.089 0.000 0.809 128 E CB 0.162 29.820 29.700 -0.070 0.000 0.756 128 E HN 0.234 nan 8.360 nan 0.000 0.459 129 D N -0.334 120.011 120.400 -0.091 0.000 2.492 129 D HA 0.049 4.688 4.640 -0.002 0.000 0.248 129 D C -0.098 176.153 176.300 -0.081 0.000 1.101 129 D CA -0.313 53.645 54.000 -0.072 0.000 0.840 129 D CB 1.538 42.302 40.800 -0.061 0.000 1.209 129 D HN -0.039 nan 8.370 nan 0.000 0.524 130 T N 0.328 114.843 114.554 -0.065 0.000 3.129 130 T HA 0.227 4.576 4.350 -0.002 0.000 0.267 130 T C 0.942 175.615 174.700 -0.045 0.000 1.018 130 T CA -0.047 62.016 62.100 -0.063 0.000 0.903 130 T CB 0.150 68.985 68.868 -0.055 0.000 1.067 130 T HN 0.151 nan 8.240 nan 0.000 0.549 131 V N -0.044 119.848 119.914 -0.037 0.000 3.431 131 V HA 0.217 4.335 4.120 -0.002 0.000 0.255 131 V C 0.835 176.922 176.094 -0.012 0.000 1.403 131 V CA 0.070 62.358 62.300 -0.021 0.000 1.101 131 V CB 0.281 32.094 31.823 -0.017 0.000 0.891 131 V HN 0.432 nan 8.190 nan 0.000 0.446 132 T N 4.030 118.575 114.554 -0.016 0.000 2.799 132 T HA 0.253 4.602 4.350 -0.002 0.000 0.296 132 T C -2.469 172.234 174.700 0.004 0.000 0.947 132 T CA -0.677 61.422 62.100 -0.001 0.000 1.141 132 T CB 0.861 69.727 68.868 -0.003 0.000 0.891 132 T HN 0.147 nan 8.240 nan 0.000 0.533 133 P HA 0.132 nan 4.420 nan 0.000 0.264 133 P C -0.243 177.063 177.300 0.010 0.000 1.193 133 P CA -0.034 63.087 63.100 0.035 0.000 0.763 133 P CB 0.290 32.059 31.700 0.115 0.000 0.810 134 I N 2.555 123.113 120.570 -0.019 0.000 2.428 134 I HA 0.129 4.297 4.170 -0.002 0.000 0.289 134 I C 0.956 177.061 176.117 -0.020 0.000 1.019 134 I CA -0.417 60.875 61.300 -0.014 0.000 1.351 134 I CB 0.654 38.636 38.000 -0.031 0.000 1.412 134 I HN 0.306 nan 8.210 nan 0.000 0.513 135 D N 4.318 124.722 120.400 0.005 0.000 2.443 135 D HA 0.141 4.780 4.640 -0.002 0.000 0.239 135 D C -0.288 175.982 176.300 -0.049 0.000 1.136 135 D CA 0.314 54.304 54.000 -0.017 0.000 0.879 135 D CB 0.773 41.578 40.800 0.008 0.000 1.195 135 D HN 0.614 nan 8.370 nan 0.000 0.443 136 T N -0.586 113.910 114.554 -0.097 0.000 2.916 136 T HA 0.599 4.948 4.350 -0.002 0.000 0.292 136 T C -0.276 174.275 174.700 -0.249 0.000 1.055 136 T CA -0.968 61.036 62.100 -0.160 0.000 1.009 136 T CB 1.472 70.266 68.868 -0.123 0.000 1.118 136 T HN 0.203 nan 8.240 nan 0.000 0.497 137 T N 2.228 116.479 114.554 -0.506 0.000 2.837 137 T HA 0.533 4.882 4.350 -0.002 0.000 0.285 137 T C -0.198 174.237 174.700 -0.443 0.000 0.984 137 T CA -0.563 61.211 62.100 -0.545 0.000 1.049 137 T CB 0.588 68.936 68.868 -0.866 0.000 0.947 137 T HN 0.710 nan 8.240 nan 0.000 0.472 138 I N 4.326 124.798 120.570 -0.164 0.000 2.336 138 I HA 0.475 4.644 4.170 -0.002 0.000 0.292 138 I C -0.857 175.283 176.117 0.038 0.000 0.991 138 I CA -0.692 60.602 61.300 -0.010 0.000 1.227 138 I CB 0.469 38.519 38.000 0.084 0.000 1.366 138 I HN 0.404 nan 8.210 nan 0.000 0.466 139 M N 6.577 126.251 119.600 0.123 0.000 2.572 139 M HA 0.483 4.961 4.480 -0.002 0.000 0.299 139 M C -0.408 175.956 176.300 0.107 0.000 1.205 139 M CA -0.639 54.742 55.300 0.134 0.000 0.876 139 M CB 1.783 34.519 32.600 0.227 0.000 1.728 139 M HN 0.600 nan 8.290 nan 0.000 0.458 140 A N 2.473 125.335 122.820 0.069 0.000 2.409 140 A HA 0.356 4.674 4.320 -0.002 0.000 0.267 140 A C 0.026 177.646 177.584 0.060 0.000 1.127 140 A CA -0.301 51.769 52.037 0.055 0.000 0.795 140 A CB -0.031 18.989 19.000 0.033 0.000 1.061 140 A HN 0.745 nan 8.150 nan 0.000 0.502 141 K N 2.424 122.861 120.400 0.063 0.000 2.412 141 K HA 0.049 4.368 4.320 -0.002 0.000 0.281 141 K C -0.583 176.024 176.600 0.012 0.000 1.027 141 K CA 0.280 56.591 56.287 0.039 0.000 0.989 141 K CB 0.353 32.883 32.500 0.050 0.000 0.935 141 K HN 0.761 nan 8.250 nan 0.000 0.475 142 N N 3.216 121.895 118.700 -0.036 0.000 2.437 142 N HA 0.101 4.839 4.740 -0.002 0.000 0.243 142 N C -1.128 174.255 175.510 -0.210 0.000 1.041 142 N CA -0.258 52.732 53.050 -0.100 0.000 0.940 142 N CB 0.897 39.320 38.487 -0.107 0.000 1.133 142 N HN 0.413 nan 8.380 nan 0.000 0.506 143 E N 0.833 120.886 120.200 -0.244 0.000 2.367 143 E HA 0.438 4.787 4.350 -0.002 0.000 0.273 143 E C -1.073 175.099 176.600 -0.714 0.000 0.903 143 E CA -0.964 55.169 56.400 -0.445 0.000 0.764 143 E CB 2.472 31.965 29.700 -0.345 0.000 1.252 143 E HN 0.088 nan 8.360 nan 0.000 0.446 144 V N 2.827 122.166 119.914 -0.958 0.000 2.472 144 V HA 0.539 4.657 4.120 -0.002 0.000 0.290 144 V C -0.840 174.583 176.094 -1.118 0.000 1.037 144 V CA -0.268 61.487 62.300 -0.907 0.000 0.908 144 V CB 0.303 31.724 31.823 -0.671 0.000 0.985 144 V HN 0.515 nan 8.190 nan 0.000 0.454 145 F N 2.022 121.630 119.950 -0.571 0.000 2.715 145 F HA 0.605 5.131 4.527 -0.002 0.000 0.318 145 F C -0.085 175.518 175.800 -0.329 0.000 1.141 145 F CA -0.750 56.978 58.000 -0.452 0.000 0.950 145 F CB 1.357 40.050 39.000 -0.512 0.000 1.374 145 F HN 0.531 nan 8.300 nan 0.000 0.477 146 C N 2.914 122.313 119.300 0.166 0.000 2.355 146 C HA 0.814 5.272 4.460 -0.002 0.000 0.332 146 C C 0.118 175.318 174.990 0.350 0.000 1.255 146 C CA -0.665 58.488 59.018 0.225 0.000 1.792 146 C CB -0.105 27.718 27.740 0.138 0.000 2.300 146 C HN 0.749 nan 8.230 nan 0.000 0.515 147 V N 4.631 124.784 119.914 0.398 0.000 3.332 147 V HA 0.590 4.709 4.120 -0.002 0.000 0.305 147 V C 0.241 176.422 176.094 0.145 0.000 1.114 147 V CA 1.207 63.668 62.300 0.268 0.000 1.194 147 V CB -0.603 31.297 31.823 0.129 0.000 1.027 147 V HN 2.379 nan 8.190 nan 0.000 0.492 155 K N 2.423 122.824 120.400 0.001 0.000 2.339 155 K HA 0.246 4.564 4.320 -0.002 0.000 0.286 155 K C -2.238 174.387 176.600 0.042 0.000 1.050 155 K CA -1.526 54.735 56.287 -0.044 0.000 0.956 155 K CB 0.557 32.880 32.500 -0.295 0.000 0.990 155 K HN 0.196 nan 8.250 nan 0.000 0.475 156 P HA -0.017 nan 4.420 nan 0.000 0.272 156 P C -0.875 176.466 177.300 0.069 0.000 1.223 156 P CA -0.325 62.795 63.100 0.033 0.000 0.784 156 P CB 0.621 32.324 31.700 0.005 0.000 0.923 157 A N 3.419 126.287 122.820 0.081 0.000 2.565 157 A HA 0.018 4.337 4.320 -0.002 0.000 0.237 157 A C 0.548 178.180 177.584 0.080 0.000 1.053 157 A CA 0.191 52.286 52.037 0.096 0.000 0.755 157 A CB -0.333 18.708 19.000 0.068 0.000 0.980 157 A HN 0.445 nan 8.150 nan 0.000 0.506 158 R N 0.922 121.487 120.500 0.108 0.000 2.582 158 R HA 0.347 4.685 4.340 -0.002 0.000 0.271 158 R C -0.673 175.682 176.300 0.093 0.000 1.078 158 R CA -0.695 55.468 56.100 0.105 0.000 1.127 158 R CB 0.390 30.769 30.300 0.131 0.000 1.038 158 R HN 0.510 nan 8.270 nan 0.000 0.500 159 L N 2.913 124.194 121.223 0.097 0.000 2.343 159 L HA 0.473 4.812 4.340 -0.002 0.000 0.275 159 L C -0.082 176.876 176.870 0.146 0.000 1.056 159 L CA -0.604 54.299 54.840 0.105 0.000 0.804 159 L CB 0.920 43.030 42.059 0.084 0.000 1.203 159 L HN 0.533 nan 8.230 nan 0.000 0.440 160 I N 2.038 122.712 120.570 0.173 0.000 2.499 160 I HA 0.527 4.696 4.170 -0.002 0.000 0.288 160 I C -1.052 175.246 176.117 0.301 0.000 1.048 160 I CA -0.275 61.164 61.300 0.231 0.000 1.062 160 I CB 1.819 39.947 38.000 0.213 0.000 1.238 160 I HN 0.190 nan 8.210 nan 0.000 0.426 161 V N 8.898 128.983 119.914 0.285 0.000 2.409 161 V HA 0.616 4.735 4.120 -0.002 0.000 0.291 161 V C -0.680 175.586 176.094 0.286 0.000 1.020 161 V CA -0.462 61.961 62.300 0.204 0.000 0.848 161 V CB 1.068 32.990 31.823 0.165 0.000 0.990 161 V HN 0.608 nan 8.190 nan 0.000 0.430 162 F N 5.143 125.137 119.950 0.074 0.000 2.631 162 F HA 0.952 5.477 4.527 -0.002 0.000 0.308 162 F C -3.121 172.717 175.800 0.063 0.000 1.097 162 F CA -2.615 55.429 58.000 0.072 0.000 0.952 162 F CB 1.813 40.851 39.000 0.063 0.000 1.307 162 F HN 0.306 nan 8.300 nan 0.000 0.450 163 P HA 0.213 nan 4.420 nan 0.000 0.281 163 P C -1.117 176.312 177.300 0.214 0.000 1.281 163 P CA -0.161 63.013 63.100 0.123 0.000 0.811 163 P CB 1.298 33.072 31.700 0.123 0.000 1.154 164 D N -0.725 119.777 120.400 0.171 0.000 2.378 164 D HA -0.051 4.588 4.640 -0.002 0.000 0.238 164 D C 1.318 177.756 176.300 0.229 0.000 1.180 164 D CA -0.245 53.885 54.000 0.217 0.000 0.895 164 D CB 0.269 41.247 40.800 0.296 0.000 1.192 164 D HN 0.106 nan 8.370 nan 0.000 0.438 165 L N 3.135 124.475 121.223 0.194 0.000 2.081 165 L HA -0.005 4.334 4.340 -0.002 0.000 0.212 165 L C 2.012 179.023 176.870 0.235 0.000 1.080 165 L CA 2.523 57.465 54.840 0.169 0.000 0.754 165 L CB -1.049 41.062 42.059 0.086 0.000 0.893 165 L HN 0.640 nan 8.230 nan 0.000 0.433 166 G N -1.259 107.745 108.800 0.341 0.000 2.418 166 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.217 166 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.217 166 G C 1.520 176.518 174.900 0.163 0.000 1.158 166 G CA 1.028 46.328 45.100 0.333 0.000 0.771 166 G HN 0.350 nan 8.290 nan 0.000 0.545 167 V N 0.540 120.553 119.914 0.165 0.000 2.427 167 V HA -0.122 3.996 4.120 -0.002 0.000 0.248 167 V C 2.905 179.077 176.094 0.130 0.000 1.051 167 V CA 1.751 64.123 62.300 0.121 0.000 1.048 167 V CB -0.422 31.467 31.823 0.111 0.000 0.666 167 V HN 0.313 nan 8.190 nan 0.000 0.456 168 R N -0.370 120.215 120.500 0.142 0.000 2.096 168 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 168 R C 2.238 178.592 176.300 0.092 0.000 1.127 168 R CA 1.350 57.526 56.100 0.126 0.000 0.968 168 R CB -0.517 29.853 30.300 0.117 0.000 0.861 168 R HN 0.414 nan 8.270 nan 0.000 0.440 169 V N 0.381 120.340 119.914 0.076 0.000 2.343 169 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 169 V C 2.458 178.573 176.094 0.035 0.000 1.051 169 V CA 1.588 63.901 62.300 0.023 0.000 1.036 169 V CB -0.481 31.341 31.823 -0.002 0.000 0.654 169 V HN 0.460 nan 8.190 nan 0.000 0.451 170 C N -0.182 119.181 119.300 0.105 0.000 2.425 170 C HA -0.143 4.316 4.460 -0.002 0.000 0.277 170 C C 2.682 177.836 174.990 0.273 0.000 1.280 170 C CA 0.906 60.070 59.018 0.242 0.000 1.744 170 C CB -1.014 26.920 27.740 0.324 0.000 1.989 170 C HN 0.618 nan 8.230 nan 0.000 0.491 171 E N 0.735 121.051 120.200 0.193 0.000 2.077 171 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 171 E C 2.165 178.875 176.600 0.182 0.000 0.989 171 E CA 1.186 57.709 56.400 0.206 0.000 0.800 171 E CB -0.131 29.696 29.700 0.211 0.000 0.746 171 E HN 0.631 nan 8.360 nan 0.000 0.452 172 K N 0.341 120.816 120.400 0.125 0.000 2.026 172 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 172 K C 2.221 178.869 176.600 0.080 0.000 1.048 172 K CA 1.500 57.845 56.287 0.097 0.000 0.929 172 K CB -0.113 32.369 32.500 -0.031 0.000 0.713 172 K HN 0.114 nan 8.250 nan 0.000 0.439 173 M N 0.264 119.867 119.600 0.004 0.000 2.080 173 M HA -0.174 4.305 4.480 -0.002 0.000 0.260 173 M C 2.477 178.798 176.300 0.036 0.000 1.068 173 M CA 1.781 57.021 55.300 -0.100 0.000 1.109 173 M CB -0.444 31.908 32.600 -0.413 0.000 1.342 173 M HN 0.224 nan 8.290 nan 0.000 0.405 174 A N -0.343 122.610 122.820 0.221 0.000 1.929 174 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 174 A C 1.938 179.617 177.584 0.158 0.000 1.176 174 A CA 1.303 53.523 52.037 0.305 0.000 0.628 174 A CB -0.252 18.975 19.000 0.378 0.000 0.816 174 A HN 0.504 nan 8.150 nan 0.000 0.444 175 L N -3.388 117.914 121.223 0.132 0.000 2.993 175 L HA 0.188 4.527 4.340 -0.002 0.000 0.264 175 L C 1.872 178.774 176.870 0.053 0.000 1.154 175 L CA 0.061 54.924 54.840 0.038 0.000 0.972 175 L CB 0.150 42.211 42.059 0.004 0.000 1.373 175 L HN 0.480 nan 8.230 nan 0.000 0.564 176 Y N 1.284 121.592 120.300 0.015 0.000 2.145 176 Y HA -0.311 4.237 4.550 -0.002 0.000 0.286 176 Y C 2.164 178.092 175.900 0.046 0.000 1.145 176 Y CA 2.255 60.379 58.100 0.039 0.000 1.148 176 Y CB 0.101 38.573 38.460 0.020 0.000 0.981 176 Y HN 0.217 nan 8.280 nan 0.000 0.507 177 D N -0.577 119.860 120.400 0.062 0.000 2.123 177 D HA -0.183 4.456 4.640 -0.002 0.000 0.196 177 D C 2.198 178.430 176.300 -0.112 0.000 0.992 177 D CA 1.563 55.541 54.000 -0.037 0.000 0.833 177 D CB -0.234 40.593 40.800 0.044 0.000 0.954 177 D HN 0.270 nan 8.370 nan 0.000 0.455 178 V N 0.359 120.214 119.914 -0.099 0.000 2.261 178 V HA -0.235 3.883 4.120 -0.002 0.000 0.246 178 V C 2.680 178.659 176.094 -0.192 0.000 1.047 178 V CA 1.867 64.085 62.300 -0.136 0.000 1.015 178 V CB -0.691 31.027 31.823 -0.176 0.000 0.642 178 V HN 0.343 nan 8.190 nan 0.000 0.446 179 V N -2.702 117.077 119.914 -0.225 0.000 2.809 179 V HA -0.088 4.030 4.120 -0.002 0.000 0.256 179 V C 2.078 178.008 176.094 -0.273 0.000 1.080 179 V CA 2.021 64.180 62.300 -0.234 0.000 1.102 179 V CB -0.429 31.284 31.823 -0.184 0.000 0.705 179 V HN 0.446 nan 8.190 nan 0.000 0.475 180 S N 0.367 115.896 115.700 -0.285 0.000 2.446 180 S HA -0.012 4.457 4.470 -0.002 0.000 0.225 180 S C 1.838 176.330 174.600 -0.180 0.000 1.016 180 S CA 1.573 59.619 58.200 -0.256 0.000 0.943 180 S CB -0.029 62.950 63.200 -0.369 0.000 0.786 180 S HN 0.803 nan 8.310 nan 0.000 0.508 181 T N 0.935 115.380 114.554 -0.181 0.000 3.019 181 T HA 0.296 4.644 4.350 -0.002 0.000 0.247 181 T C 1.582 176.169 174.700 -0.188 0.000 0.992 181 T CA -0.198 61.814 62.100 -0.147 0.000 1.036 181 T CB -0.077 68.731 68.868 -0.100 0.000 1.063 181 T HN 0.174 nan 8.240 nan 0.000 0.476 182 L N 1.934 123.040 121.223 -0.194 0.000 2.072 182 L HA 0.070 4.408 4.340 -0.002 0.000 0.205 182 L C -1.058 175.641 176.870 -0.285 0.000 1.079 182 L CA 1.160 55.896 54.840 -0.174 0.000 0.752 182 L CB -0.628 41.375 42.059 -0.093 0.000 0.906 182 L HN 0.113 nan 8.230 nan 0.000 0.436 183 P HA -0.191 nan 4.420 nan 0.000 0.217 183 P C 1.336 178.165 177.300 -0.785 0.000 1.151 183 P CA 1.027 63.696 63.100 -0.719 0.000 0.828 183 P CB -0.143 30.841 31.700 -1.194 0.000 0.788 184 Q N 0.246 119.622 119.800 -0.707 0.000 2.084 184 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 184 Q C 1.961 177.821 176.000 -0.234 0.000 0.978 184 Q CA 1.616 57.215 55.803 -0.339 0.000 0.844 184 Q CB -0.808 27.836 28.738 -0.156 0.000 0.898 184 Q HN 0.073 nan 8.270 nan 0.000 0.426 185 V N 0.100 119.885 119.914 -0.215 0.000 2.358 185 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 185 V C 2.505 178.503 176.094 -0.159 0.000 1.047 185 V CA 1.472 63.683 62.300 -0.148 0.000 1.035 185 V CB -0.425 31.328 31.823 -0.115 0.000 0.658 185 V HN 0.145 nan 8.190 nan 0.000 0.452 186 V N -0.980 118.805 119.914 -0.215 0.000 2.591 186 V HA -0.123 3.995 4.120 -0.002 0.000 0.249 186 V C 1.965 177.875 176.094 -0.306 0.000 1.053 186 V CA 1.932 64.101 62.300 -0.218 0.000 1.068 186 V CB -0.298 31.389 31.823 -0.227 0.000 0.689 186 V HN 0.478 nan 8.190 nan 0.000 0.462 187 M N -1.564 117.803 119.600 -0.389 0.000 2.331 187 M HA 0.370 4.849 4.480 -0.002 0.000 0.266 187 M C 1.462 177.632 176.300 -0.216 0.000 1.055 187 M CA 0.720 55.707 55.300 -0.521 0.000 1.048 187 M CB 0.751 32.915 32.600 -0.726 0.000 1.460 187 M HN 0.424 nan 8.290 nan 0.000 0.519 188 G N 1.710 110.419 108.800 -0.151 0.000 2.634 188 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.309 188 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.309 188 G C 0.852 175.707 174.900 -0.074 0.000 1.265 188 G CA 0.970 46.025 45.100 -0.076 0.000 0.998 188 G HN 0.540 nan 8.290 nan 0.000 0.551 189 S N -0.623 115.063 115.700 -0.023 0.000 2.500 189 S HA 0.064 4.532 4.470 -0.002 0.000 0.239 189 S C 2.165 176.618 174.600 -0.245 0.000 0.989 189 S CA 1.988 60.144 58.200 -0.072 0.000 0.951 189 S CB -0.100 63.167 63.200 0.113 0.000 0.759 189 S HN 0.972 nan 8.310 nan 0.000 0.523 190 S N 0.159 115.816 115.700 -0.072 0.000 2.522 190 S HA 0.140 4.609 4.470 -0.002 0.000 0.227 190 S C 0.168 174.733 174.600 -0.059 0.000 0.986 190 S CA -0.151 58.047 58.200 -0.004 0.000 0.929 190 S CB -0.367 62.962 63.200 0.216 0.000 0.769 190 S HN 0.714 nan 8.310 nan 0.000 0.529 191 Y N 2.761 122.894 120.300 -0.278 0.000 2.539 191 Y HA 0.477 5.026 4.550 -0.002 0.000 0.352 191 Y C 1.243 176.897 175.900 -0.410 0.000 1.004 191 Y CA -1.403 56.510 58.100 -0.312 0.000 1.278 191 Y CB 0.077 38.358 38.460 -0.299 0.000 1.136 191 Y HN 0.054 nan 8.280 nan 0.000 0.528 192 G N 4.465 112.791 108.800 -0.790 0.000 2.422 192 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 192 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 192 G C 1.070 175.420 174.900 -0.917 0.000 1.140 192 G CA 0.371 45.034 45.100 -0.728 0.000 0.775 192 G HN 0.645 nan 8.290 nan 0.000 0.545 193 F N 1.372 120.578 119.950 -1.239 0.000 2.661 193 F HA 0.034 4.560 4.527 -0.002 0.000 0.298 193 F C 2.867 178.409 175.800 -0.430 0.000 1.137 193 F CA 0.869 58.267 58.000 -1.003 0.000 1.454 193 F CB -0.190 38.224 39.000 -0.976 0.000 1.103 193 F HN 0.360 nan 8.300 nan 0.000 0.577 194 Q N -0.517 119.032 119.800 -0.419 0.000 2.500 194 Q HA -0.136 4.203 4.340 -0.002 0.000 0.213 194 Q C -0.625 175.262 176.000 -0.188 0.000 0.974 194 Q CA 0.970 56.635 55.803 -0.229 0.000 0.918 194 Q CB -0.411 28.103 28.738 -0.374 0.000 0.980 194 Q HN 0.296 nan 8.270 nan 0.000 0.505 195 Y N 1.493 121.795 120.300 0.003 0.000 2.360 195 Y HA 0.319 4.868 4.550 -0.002 0.000 0.337 195 Y C 0.495 176.229 175.900 -0.276 0.000 1.039 195 Y CA -1.456 56.584 58.100 -0.099 0.000 1.109 195 Y CB 1.595 39.957 38.460 -0.165 0.000 1.201 195 Y HN 0.093 nan 8.280 nan 0.000 0.458 196 S N 2.283 117.704 115.700 -0.465 0.000 2.608 196 S HA 0.197 4.665 4.470 -0.002 0.000 0.261 196 S C -2.027 172.258 174.600 -0.525 0.000 1.314 196 S CA -0.969 56.515 58.200 -1.192 0.000 0.992 196 S CB 1.121 63.807 63.200 -0.856 0.000 0.935 196 S HN 0.443 nan 8.310 nan 0.000 0.564 197 P HA -0.002 nan 4.420 nan 0.000 0.216 197 P C 1.715 178.937 177.300 -0.130 0.000 1.150 197 P CA 1.645 64.628 63.100 -0.195 0.000 0.837 197 P CB -0.507 31.107 31.700 -0.142 0.000 0.786 198 G N -0.157 108.550 108.800 -0.154 0.000 2.459 198 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.217 198 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.217 198 G C 1.556 176.394 174.900 -0.104 0.000 1.183 198 G CA 0.698 45.748 45.100 -0.083 0.000 0.776 198 G HN 0.297 nan 8.290 nan 0.000 0.552 199 Q N -0.511 119.207 119.800 -0.137 0.000 2.119 199 Q HA -0.011 4.327 4.340 -0.002 0.000 0.201 199 Q C 2.594 178.403 176.000 -0.318 0.000 0.972 199 Q CA 0.982 56.706 55.803 -0.132 0.000 0.847 199 Q CB -0.130 28.619 28.738 0.017 0.000 0.903 199 Q HN 0.501 nan 8.270 nan 0.000 0.433 200 R N 0.385 120.723 120.500 -0.271 0.000 2.073 200 R HA -0.146 4.193 4.340 -0.002 0.000 0.234 200 R C 2.046 178.228 176.300 -0.198 0.000 1.134 200 R CA 1.340 57.252 56.100 -0.313 0.000 0.952 200 R CB -0.218 30.011 30.300 -0.120 0.000 0.850 200 R HN 0.092 nan 8.270 nan 0.000 0.433 201 V N 1.527 121.359 119.914 -0.136 0.000 2.287 201 V HA -0.267 3.851 4.120 -0.002 0.000 0.248 201 V C 2.403 178.410 176.094 -0.145 0.000 1.053 201 V CA 2.344 64.576 62.300 -0.115 0.000 1.027 201 V CB -0.641 31.154 31.823 -0.047 0.000 0.646 201 V HN 0.523 nan 8.190 nan 0.000 0.447 202 E N -0.566 119.558 120.200 -0.126 0.000 2.110 202 E HA -0.269 4.079 4.350 -0.002 0.000 0.193 202 E C 2.097 178.621 176.600 -0.126 0.000 0.988 202 E CA 1.539 57.871 56.400 -0.114 0.000 0.804 202 E CB -0.203 29.454 29.700 -0.072 0.000 0.745 202 E HN 0.558 nan 8.360 nan 0.000 0.458 203 F N 1.105 120.854 119.950 -0.335 0.000 2.102 203 F HA -0.154 4.371 4.527 -0.002 0.000 0.298 203 F C 1.879 177.551 175.800 -0.214 0.000 1.105 203 F CA 1.408 59.209 58.000 -0.332 0.000 1.239 203 F CB -0.235 38.405 39.000 -0.601 0.000 0.991 203 F HN 0.005 nan 8.300 nan 0.000 0.474 204 L N -0.947 120.127 121.223 -0.248 0.000 2.027 204 L HA -0.193 4.146 4.340 -0.002 0.000 0.206 204 L C 2.399 179.113 176.870 -0.260 0.000 1.074 204 L CA 0.963 55.639 54.840 -0.273 0.000 0.745 204 L CB -0.825 41.133 42.059 -0.170 0.000 0.898 204 L HN -0.024 nan 8.230 nan 0.000 0.433 205 V N 0.326 120.067 119.914 -0.288 0.000 2.233 205 V HA -0.326 3.793 4.120 -0.002 0.000 0.247 205 V C 2.252 178.229 176.094 -0.195 0.000 1.050 205 V CA 2.131 64.240 62.300 -0.319 0.000 1.010 205 V CB -0.740 30.762 31.823 -0.535 0.000 0.637 205 V HN 0.492 nan 8.190 nan 0.000 0.444 206 N N -0.021 118.553 118.700 -0.210 0.000 2.149 206 N HA -0.153 4.585 4.740 -0.002 0.000 0.188 206 N C 1.881 177.273 175.510 -0.196 0.000 1.019 206 N CA 2.005 54.952 53.050 -0.170 0.000 0.857 206 N CB -0.745 37.657 38.487 -0.142 0.000 0.997 206 N HN 0.502 nan 8.380 nan 0.000 0.426 207 T N 0.349 114.709 114.554 -0.324 0.000 2.701 207 T HA -0.142 4.207 4.350 -0.002 0.000 0.263 207 T C 1.503 176.114 174.700 -0.149 0.000 1.040 207 T CA 0.721 62.622 62.100 -0.332 0.000 1.147 207 T CB -0.302 68.217 68.868 -0.583 0.000 0.865 207 T HN 0.417 nan 8.240 nan 0.000 0.426 208 W N 2.257 123.391 121.300 -0.276 0.000 2.338 208 W HA -0.131 4.528 4.660 -0.002 0.000 0.304 208 W C 1.922 178.351 176.519 -0.150 0.000 1.212 208 W CA 1.347 58.573 57.345 -0.198 0.000 1.264 208 W CB -0.192 29.145 29.460 -0.205 0.000 1.142 208 W HN 0.275 nan 8.180 nan 0.000 0.512 209 K N 0.244 120.658 120.400 0.023 0.000 2.148 209 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 209 K C 2.175 178.717 176.600 -0.097 0.000 1.050 209 K CA 1.698 57.963 56.287 -0.038 0.000 0.942 209 K CB -0.412 32.078 32.500 -0.017 0.000 0.724 209 K HN 0.058 nan 8.250 nan 0.000 0.446 210 S N 0.797 116.428 115.700 -0.114 0.000 2.500 210 S HA -0.053 4.415 4.470 -0.002 0.000 0.239 210 S C 0.518 175.038 174.600 -0.134 0.000 0.989 210 S CA 0.596 58.730 58.200 -0.111 0.000 0.951 210 S CB -0.065 63.070 63.200 -0.108 0.000 0.759 210 S HN -0.013 nan 8.310 nan 0.000 0.523 211 K N 1.129 121.409 120.400 -0.199 0.000 2.143 211 K HA 0.494 4.813 4.320 -0.002 0.000 0.272 211 K C 1.342 177.823 176.600 -0.198 0.000 1.001 211 K CA 0.219 56.371 56.287 -0.224 0.000 0.915 211 K CB 1.144 33.442 32.500 -0.338 0.000 1.047 211 K HN 0.217 nan 8.250 nan 0.000 0.458 212 K N 2.553 122.866 120.400 -0.145 0.000 1.985 212 K HA -0.080 4.238 4.320 -0.002 0.000 0.210 212 K C 0.682 177.203 176.600 -0.130 0.000 1.047 212 K CA 1.440 57.659 56.287 -0.112 0.000 0.932 212 K CB -0.440 32.013 32.500 -0.078 0.000 0.716 212 K HN 0.668 nan 8.250 nan 0.000 0.439 213 N N 0.936 119.551 118.700 -0.143 0.000 2.682 213 N HA 0.242 4.981 4.740 -0.002 0.000 0.252 213 N C -3.106 172.273 175.510 -0.218 0.000 1.081 213 N CA -1.466 51.499 53.050 -0.142 0.000 0.844 213 N CB 1.985 40.427 38.487 -0.075 0.000 1.167 213 N HN 0.257 nan 8.380 nan 0.000 0.523 214 P HA 0.156 nan 4.420 nan 0.000 0.275 214 P C -0.296 176.684 177.300 -0.533 0.000 1.227 214 P CA -0.303 62.326 63.100 -0.785 0.000 0.781 214 P CB 1.284 31.886 31.700 -1.831 0.000 0.906 215 M N 2.212 121.575 119.600 -0.394 0.000 2.446 215 M HA 0.650 5.129 4.480 -0.002 0.000 0.294 215 M C -1.205 175.057 176.300 -0.063 0.000 1.158 215 M CA -0.348 54.827 55.300 -0.207 0.000 0.899 215 M CB 2.480 35.006 32.600 -0.124 0.000 1.687 215 M HN 0.553 nan 8.290 nan 0.000 0.455 216 G N 3.451 112.317 108.800 0.109 0.000 2.619 216 G HA2 0.849 4.807 3.960 -0.002 0.000 0.296 216 G HA3 0.849 4.807 3.960 -0.002 0.000 0.296 216 G C -1.959 173.023 174.900 0.137 0.000 1.334 216 G CA -0.638 44.554 45.100 0.152 0.000 0.934 216 G HN 0.826 nan 8.290 nan 0.000 0.476 217 F N -0.411 119.504 119.950 -0.058 0.000 2.654 217 F HA 0.778 5.303 4.527 -0.002 0.000 0.308 217 F C -0.261 175.525 175.800 -0.023 0.000 1.108 217 F CA -1.388 56.575 58.000 -0.061 0.000 0.957 217 F CB 1.393 40.340 39.000 -0.090 0.000 1.309 217 F HN 0.642 nan 8.300 nan 0.000 0.446 218 S N 1.343 117.128 115.700 0.140 0.000 2.608 218 S HA 0.636 5.105 4.470 -0.002 0.000 0.291 218 S C -1.565 173.230 174.600 0.325 0.000 1.146 218 S CA -0.595 57.669 58.200 0.107 0.000 1.043 218 S CB 1.663 64.900 63.200 0.063 0.000 1.037 218 S HN 0.861 nan 8.310 nan 0.000 0.520 219 Y N 1.339 121.746 120.300 0.178 0.000 2.328 219 Y HA 0.421 4.970 4.550 -0.002 0.000 0.333 219 Y C -0.926 175.096 175.900 0.203 0.000 0.958 219 Y CA -0.801 57.470 58.100 0.284 0.000 1.167 219 Y CB 1.362 40.097 38.460 0.459 0.000 1.151 219 Y HN 0.868 nan 8.280 nan 0.000 0.470 220 D N 4.571 124.846 120.400 -0.209 0.000 2.428 220 D HA 0.197 4.835 4.640 -0.002 0.000 0.221 220 D C -0.719 175.440 176.300 -0.235 0.000 1.123 220 D CA -0.081 53.841 54.000 -0.131 0.000 0.869 220 D CB 0.761 41.505 40.800 -0.093 0.000 1.032 220 D HN 0.448 nan 8.370 nan 0.000 0.506 221 T N 3.442 118.022 114.554 0.043 0.000 2.851 221 T HA 0.117 4.466 4.350 -0.002 0.000 0.298 221 T C 0.520 175.308 174.700 0.146 0.000 0.977 221 T CA -0.459 61.746 62.100 0.176 0.000 1.126 221 T CB 0.649 69.837 68.868 0.533 0.000 0.916 221 T HN 0.333 nan 8.240 nan 0.000 0.529 222 R N 2.454 123.000 120.500 0.077 0.000 2.404 222 R HA 0.137 4.475 4.340 -0.002 0.000 0.315 222 R C -0.163 176.237 176.300 0.167 0.000 1.032 222 R CA -0.315 55.823 56.100 0.063 0.000 0.992 222 R CB -0.852 29.423 30.300 -0.041 0.000 0.959 222 R HN 0.930 nan 8.270 nan 0.000 0.428 223 C N 5.505 124.936 119.300 0.218 0.000 2.865 223 C HA -0.167 4.292 4.460 -0.002 0.000 0.254 223 C C 1.246 176.452 174.990 0.361 0.000 1.239 223 C CA 0.018 59.221 59.018 0.309 0.000 2.512 223 C CB -2.948 25.033 27.740 0.402 0.000 1.556 223 C HN 0.996 nan 8.230 nan 0.000 0.433 224 F N 1.850 121.923 119.950 0.205 0.000 2.095 224 F HA -0.126 4.399 4.527 -0.002 0.000 0.298 224 F C 1.974 177.888 175.800 0.190 0.000 1.104 224 F CA 2.327 60.447 58.000 0.200 0.000 1.232 224 F CB -0.044 39.062 39.000 0.176 0.000 0.987 224 F HN 0.488 nan 8.300 nan 0.000 0.475 225 D N -0.296 120.357 120.400 0.421 0.000 2.133 225 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 225 D C 2.430 178.801 176.300 0.119 0.000 0.997 225 D CA 1.766 55.933 54.000 0.279 0.000 0.840 225 D CB -0.541 40.423 40.800 0.272 0.000 0.947 225 D HN 0.240 nan 8.370 nan 0.000 0.452 226 S N -0.645 115.145 115.700 0.150 0.000 2.453 226 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 226 S C 1.973 176.546 174.600 -0.046 0.000 1.005 226 S CA 1.311 59.509 58.200 -0.003 0.000 0.949 226 S CB -0.171 63.046 63.200 0.029 0.000 0.774 226 S HN 0.521 nan 8.310 nan 0.000 0.510 227 T N -0.685 113.931 114.554 0.102 0.000 3.088 227 T HA 0.145 4.494 4.350 -0.002 0.000 0.259 227 T C 0.604 175.246 174.700 -0.097 0.000 1.122 227 T CA 0.012 62.159 62.100 0.078 0.000 1.095 227 T CB -0.344 68.526 68.868 0.003 0.000 0.930 227 T HN 0.028 nan 8.240 nan 0.000 0.508 228 V N 3.986 123.803 119.914 -0.162 0.000 2.479 228 V HA 0.341 4.460 4.120 -0.002 0.000 0.281 228 V C 1.067 177.114 176.094 -0.078 0.000 1.031 228 V CA -0.270 61.947 62.300 -0.138 0.000 1.038 228 V CB 0.242 32.017 31.823 -0.080 0.000 0.981 228 V HN 0.720 nan 8.190 nan 0.000 0.478 229 T N 0.705 115.226 114.554 -0.055 0.000 2.936 229 T HA 0.334 4.683 4.350 -0.002 0.000 0.282 229 T C 1.054 175.745 174.700 -0.015 0.000 1.003 229 T CA -0.267 61.810 62.100 -0.039 0.000 1.005 229 T CB 1.585 70.427 68.868 -0.042 0.000 1.097 229 T HN 0.702 nan 8.240 nan 0.000 0.532 230 E N 0.868 121.067 120.200 -0.001 0.000 2.086 230 E HA -0.344 4.005 4.350 -0.002 0.000 0.200 230 E C 1.904 178.513 176.600 0.015 0.000 1.012 230 E CA 2.043 58.453 56.400 0.017 0.000 0.812 230 E CB -0.304 29.415 29.700 0.030 0.000 0.743 230 E HN 0.788 nan 8.360 nan 0.000 0.453 231 N N 0.618 119.319 118.700 0.002 0.000 2.036 231 N HA -0.225 4.513 4.740 -0.002 0.000 0.195 231 N C 1.454 176.974 175.510 0.016 0.000 1.037 231 N CA 2.316 55.365 53.050 -0.000 0.000 0.855 231 N CB -0.225 38.243 38.487 -0.032 0.000 1.033 231 N HN 0.180 nan 8.380 nan 0.000 0.423 232 D N 0.078 120.486 120.400 0.015 0.000 2.106 232 D HA -0.166 4.472 4.640 -0.002 0.000 0.191 232 D C 2.015 178.325 176.300 0.017 0.000 0.997 232 D CA 1.347 55.367 54.000 0.033 0.000 0.834 232 D CB -0.413 40.399 40.800 0.020 0.000 0.956 232 D HN 0.482 nan 8.370 nan 0.000 0.448 233 I N 0.492 121.074 120.570 0.021 0.000 2.315 233 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 233 I C 2.527 178.654 176.117 0.017 0.000 1.117 233 I CA 0.844 62.164 61.300 0.033 0.000 1.404 233 I CB -0.126 37.919 38.000 0.075 0.000 1.071 233 I HN -0.099 nan 8.210 nan 0.000 0.419 234 R N 0.285 120.796 120.500 0.018 0.000 2.081 234 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 234 R C 2.365 178.644 176.300 -0.035 0.000 1.131 234 R CA 1.224 57.327 56.100 0.005 0.000 0.960 234 R CB -0.544 29.764 30.300 0.014 0.000 0.856 234 R HN 0.219 nan 8.270 nan 0.000 0.436 235 V N 1.542 121.438 119.914 -0.029 0.000 2.332 235 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 235 V C 2.001 177.996 176.094 -0.164 0.000 1.055 235 V CA 1.919 64.186 62.300 -0.055 0.000 1.038 235 V CB -0.455 31.374 31.823 0.009 0.000 0.651 235 V HN 0.364 nan 8.190 nan 0.000 0.450 236 E N -0.425 119.643 120.200 -0.220 0.000 2.085 236 E HA -0.256 4.092 4.350 -0.002 0.000 0.194 236 E C 2.384 178.477 176.600 -0.846 0.000 0.994 236 E CA 1.365 57.470 56.400 -0.492 0.000 0.801 236 E CB -0.184 29.291 29.700 -0.376 0.000 0.743 236 E HN 0.561 nan 8.360 nan 0.000 0.453 237 E N 0.640 120.575 120.200 -0.441 0.000 2.106 237 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 237 E C 2.138 178.648 176.600 -0.150 0.000 0.984 237 E CA 1.374 57.638 56.400 -0.226 0.000 0.806 237 E CB 0.010 29.736 29.700 0.043 0.000 0.750 237 E HN 0.226 nan 8.360 nan 0.000 0.458 238 S N 0.208 115.827 115.700 -0.134 0.000 2.419 238 S HA -0.117 4.352 4.470 -0.002 0.000 0.233 238 S C 2.133 176.677 174.600 -0.093 0.000 1.016 238 S CA 0.940 59.094 58.200 -0.076 0.000 0.974 238 S CB -0.507 62.659 63.200 -0.057 0.000 0.786 238 S HN 0.280 nan 8.310 nan 0.000 0.492 239 I N 0.037 120.495 120.570 -0.186 0.000 2.233 239 I HA -0.088 4.081 4.170 -0.002 0.000 0.243 239 I C 2.240 178.336 176.117 -0.036 0.000 1.093 239 I CA 1.121 62.334 61.300 -0.145 0.000 1.380 239 I CB -0.527 37.357 38.000 -0.194 0.000 1.067 239 I HN 0.208 nan 8.210 nan 0.000 0.413 240 Y N 1.050 121.344 120.300 -0.010 0.000 2.207 240 Y HA -0.223 4.326 4.550 -0.002 0.000 0.287 240 Y C 2.624 178.527 175.900 0.005 0.000 1.156 240 Y CA 0.674 58.772 58.100 -0.003 0.000 1.182 240 Y CB -1.064 37.408 38.460 0.020 0.000 0.979 240 Y HN 0.248 nan 8.280 nan 0.000 0.521 241 Q N -1.176 118.711 119.800 0.144 0.000 2.369 241 Q HA -0.105 4.233 4.340 -0.002 0.000 0.206 241 Q C 2.398 178.429 176.000 0.053 0.000 0.963 241 Q CA 0.914 56.771 55.803 0.090 0.000 0.894 241 Q CB -0.797 27.977 28.738 0.061 0.000 0.965 241 Q HN 0.527 nan 8.270 nan 0.000 0.475 242 C N 0.493 119.816 119.300 0.038 0.000 2.411 242 C HA -0.108 4.351 4.460 -0.002 0.000 0.279 242 C C 1.647 176.651 174.990 0.024 0.000 1.288 242 C CA -0.521 58.509 59.018 0.020 0.000 1.764 242 C CB -0.810 26.931 27.740 0.002 0.000 1.974 242 C HN 0.417 nan 8.230 nan 0.000 0.498 243 C N 2.070 121.394 119.300 0.040 0.000 2.702 243 C HA 0.091 4.550 4.460 -0.002 0.000 0.411 243 C C 0.578 175.586 174.990 0.030 0.000 1.286 243 C CA -0.287 58.750 59.018 0.031 0.000 1.979 243 C CB -0.430 27.334 27.740 0.039 0.000 2.728 243 C HN 0.515 nan 8.230 nan 0.000 0.652 244 D N 2.070 122.482 120.400 0.021 0.000 2.342 244 D HA 0.411 5.050 4.640 -0.002 0.000 0.260 244 D C -0.562 175.754 176.300 0.028 0.000 1.278 244 D CA 0.434 54.447 54.000 0.021 0.000 0.910 244 D CB -0.069 40.739 40.800 0.014 0.000 1.079 244 D HN 0.403 nan 8.370 nan 0.000 0.496 245 L N 2.116 123.360 121.223 0.036 0.000 2.371 245 L HA 0.634 4.973 4.340 -0.002 0.000 0.262 245 L C 0.328 177.227 176.870 0.049 0.000 1.006 245 L CA -1.491 53.377 54.840 0.047 0.000 0.818 245 L CB 1.853 43.947 42.059 0.059 0.000 1.354 245 L HN 0.303 nan 8.230 nan 0.000 0.415 246 A N 2.087 124.942 122.820 0.058 0.000 2.483 246 A HA 0.323 4.642 4.320 -0.002 0.000 0.238 246 A C -1.740 175.886 177.584 0.070 0.000 1.070 246 A CA -0.763 51.312 52.037 0.063 0.000 0.770 246 A CB -0.205 18.839 19.000 0.075 0.000 1.008 246 A HN 0.643 nan 8.150 nan 0.000 0.497 247 P HA -0.176 nan 4.420 nan 0.000 0.216 247 P C 1.079 178.413 177.300 0.057 0.000 1.150 247 P CA 1.593 64.722 63.100 0.049 0.000 0.843 247 P CB 0.170 31.894 31.700 0.039 0.000 0.787 248 E N -0.798 119.460 120.200 0.098 0.000 2.106 248 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 248 E C 2.053 178.740 176.600 0.144 0.000 0.984 248 E CA 1.038 57.517 56.400 0.132 0.000 0.806 248 E CB -0.380 29.496 29.700 0.292 0.000 0.750 248 E HN 0.164 nan 8.360 nan 0.000 0.458 249 A N 1.552 124.484 122.820 0.186 0.000 1.898 249 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 249 A C 2.046 179.689 177.584 0.099 0.000 1.181 249 A CA 0.943 53.095 52.037 0.191 0.000 0.620 249 A CB -0.313 18.786 19.000 0.164 0.000 0.819 249 A HN 0.075 nan 8.150 nan 0.000 0.442 250 R N -0.930 119.613 120.500 0.072 0.000 2.103 250 R HA -0.219 4.120 4.340 -0.002 0.000 0.242 250 R C 2.472 178.782 176.300 0.015 0.000 1.142 250 R CA 1.833 57.964 56.100 0.050 0.000 0.960 250 R CB -0.335 29.990 30.300 0.041 0.000 0.858 250 R HN 0.639 nan 8.270 nan 0.000 0.439 251 Q N 0.680 120.468 119.800 -0.020 0.000 2.046 251 Q HA -0.057 4.282 4.340 -0.002 0.000 0.200 251 Q C 1.980 177.895 176.000 -0.141 0.000 0.975 251 Q CA 1.958 57.715 55.803 -0.077 0.000 0.836 251 Q CB -0.268 28.410 28.738 -0.100 0.000 0.896 251 Q HN 0.328 nan 8.270 nan 0.000 0.428 252 A N 0.141 122.835 122.820 -0.210 0.000 1.902 252 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 252 A C 2.134 179.653 177.584 -0.109 0.000 1.181 252 A CA 1.568 53.425 52.037 -0.299 0.000 0.623 252 A CB -0.754 17.950 19.000 -0.493 0.000 0.818 252 A HN 0.484 nan 8.150 nan 0.000 0.443 253 I N -0.652 119.918 120.570 0.000 0.000 2.252 253 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 253 I C 2.506 178.672 176.117 0.082 0.000 1.102 253 I CA 1.701 63.056 61.300 0.092 0.000 1.385 253 I CB -0.196 37.893 38.000 0.150 0.000 1.064 253 I HN 0.372 nan 8.210 nan 0.000 0.414 254 K N 0.498 120.918 120.400 0.034 0.000 2.032 254 K HA -0.228 4.091 4.320 -0.002 0.000 0.209 254 K C 2.376 178.963 176.600 -0.023 0.000 1.048 254 K CA 1.950 58.249 56.287 0.020 0.000 0.927 254 K CB -0.152 32.347 32.500 -0.003 0.000 0.712 254 K HN 0.122 nan 8.250 nan 0.000 0.441 255 S N 0.601 116.256 115.700 -0.074 0.000 2.356 255 S HA -0.079 4.390 4.470 -0.002 0.000 0.223 255 S C 1.938 176.449 174.600 -0.148 0.000 1.032 255 S CA 1.103 59.235 58.200 -0.113 0.000 1.005 255 S CB -0.195 62.908 63.200 -0.161 0.000 0.867 255 S HN 0.346 nan 8.310 nan 0.000 0.449 256 L N 0.616 121.720 121.223 -0.198 0.000 2.141 256 L HA -0.060 4.279 4.340 -0.002 0.000 0.209 256 L C 2.649 179.218 176.870 -0.501 0.000 1.094 256 L CA 1.249 55.844 54.840 -0.408 0.000 0.763 256 L CB -0.680 41.094 42.059 -0.474 0.000 0.908 256 L HN 0.333 nan 8.230 nan 0.000 0.437 257 T N -1.104 113.361 114.554 -0.148 0.000 2.701 257 T HA -0.126 4.223 4.350 -0.002 0.000 0.263 257 T C 1.777 176.487 174.700 0.016 0.000 1.040 257 T CA 1.021 63.164 62.100 0.072 0.000 1.147 257 T CB -0.036 68.950 68.868 0.197 0.000 0.865 257 T HN 0.260 nan 8.240 nan 0.000 0.426 258 E N 1.200 121.391 120.200 -0.016 0.000 2.072 258 E HA -0.018 4.330 4.350 -0.002 0.000 0.191 258 E C 2.343 178.926 176.600 -0.027 0.000 0.985 258 E CA 0.958 57.352 56.400 -0.010 0.000 0.801 258 E CB -0.114 29.576 29.700 -0.017 0.000 0.750 258 E HN 0.443 nan 8.360 nan 0.000 0.452 259 R N -0.511 119.945 120.500 -0.074 0.000 2.223 259 R HA 0.108 4.446 4.340 -0.002 0.000 0.198 259 R C 1.841 178.085 176.300 -0.093 0.000 0.984 259 R CA 0.293 56.350 56.100 -0.071 0.000 1.018 259 R CB 0.293 30.542 30.300 -0.084 0.000 0.945 259 R HN 0.042 nan 8.270 nan 0.000 0.479 260 L N -2.329 118.799 121.223 -0.158 0.000 2.664 260 L HA 0.194 4.533 4.340 -0.002 0.000 0.198 260 L C 1.185 178.042 176.870 -0.021 0.000 1.057 260 L CA 0.683 55.432 54.840 -0.152 0.000 0.871 260 L CB -0.106 41.783 42.059 -0.284 0.000 1.364 260 L HN -0.137 nan 8.230 nan 0.000 0.483 261 Y N 0.375 120.695 120.300 0.033 0.000 2.200 261 Y HA -0.006 4.542 4.550 -0.002 0.000 0.290 261 Y C 2.490 178.403 175.900 0.021 0.000 1.137 261 Y CA 1.388 59.516 58.100 0.047 0.000 1.163 261 Y CB -0.840 37.674 38.460 0.089 0.000 0.988 261 Y HN 0.106 nan 8.280 nan 0.000 0.518 262 I N -0.839 119.826 120.570 0.158 0.000 2.335 262 I HA -0.109 4.059 4.170 -0.002 0.000 0.251 262 I C 1.262 177.397 176.117 0.029 0.000 1.129 262 I CA 1.469 62.819 61.300 0.082 0.000 1.402 262 I CB -0.445 37.595 38.000 0.066 0.000 1.069 262 I HN 0.318 nan 8.210 nan 0.000 0.424 263 G N -1.118 107.678 108.800 -0.007 0.000 2.341 263 G HA2 0.475 4.434 3.960 -0.002 0.000 0.293 263 G HA3 0.475 4.434 3.960 -0.002 0.000 0.293 263 G C -0.983 173.762 174.900 -0.260 0.000 1.298 263 G CA -0.215 44.809 45.100 -0.127 0.000 0.868 263 G HN 0.444 nan 8.290 nan 0.000 0.540 264 G N -0.985 107.351 108.800 -0.772 0.000 2.328 264 G HA2 0.678 4.637 3.960 -0.002 0.000 0.299 264 G HA3 0.678 4.637 3.960 -0.002 0.000 0.299 264 G C -3.529 170.687 174.900 -1.140 0.000 1.435 264 G CA 0.074 44.669 45.100 -0.842 0.000 0.865 264 G HN 0.771 nan 8.290 nan 0.000 0.601 265 P HA 0.494 nan 4.420 nan 0.000 0.275 265 P C -0.494 176.710 177.300 -0.159 0.000 1.228 265 P CA -0.234 62.736 63.100 -0.216 0.000 0.786 265 P CB 1.144 32.861 31.700 0.029 0.000 0.927 266 L N 2.385 123.564 121.223 -0.073 0.000 2.313 266 L HA 0.473 4.812 4.340 -0.002 0.000 0.283 266 L C 0.405 177.284 176.870 0.014 0.000 1.013 266 L CA -0.196 54.632 54.840 -0.020 0.000 0.816 266 L CB 1.645 43.741 42.059 0.063 0.000 1.236 266 L HN 0.262 nan 8.230 nan 0.000 0.419 267 T N 1.486 116.024 114.554 -0.026 0.000 2.824 267 T HA 0.338 4.687 4.350 -0.002 0.000 0.282 267 T C -0.192 174.488 174.700 -0.033 0.000 0.993 267 T CA -0.838 61.248 62.100 -0.023 0.000 0.967 267 T CB 1.477 70.313 68.868 -0.053 0.000 0.960 267 T HN 0.648 nan 8.240 nan 0.000 0.441 268 N N 0.738 119.434 118.700 -0.007 0.000 2.364 268 N HA 0.132 4.870 4.740 -0.002 0.000 0.264 268 N C 1.385 176.880 175.510 -0.025 0.000 1.263 268 N CA -0.378 52.666 53.050 -0.009 0.000 0.959 268 N CB 0.082 38.573 38.487 0.008 0.000 1.204 268 N HN 0.447 nan 8.380 nan 0.000 0.550 269 S N -2.348 113.345 115.700 -0.011 0.000 2.481 269 S HA -0.086 4.383 4.470 -0.002 0.000 0.231 269 S C 1.100 175.692 174.600 -0.014 0.000 0.996 269 S CA 0.249 58.444 58.200 -0.008 0.000 0.942 269 S CB -0.342 62.868 63.200 0.017 0.000 0.768 269 S HN 0.443 nan 8.310 nan 0.000 0.520 270 K N 0.578 120.971 120.400 -0.011 0.000 2.444 270 K HA 0.437 4.756 4.320 -0.002 0.000 0.193 270 K C 1.443 178.032 176.600 -0.018 0.000 1.024 270 K CA 0.411 56.691 56.287 -0.012 0.000 1.077 270 K CB -0.659 31.838 32.500 -0.005 0.000 0.833 270 K HN 0.884 nan 8.250 nan 0.000 0.517 271 G N 1.471 110.255 108.800 -0.026 0.000 2.148 271 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.254 271 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.254 271 G C -0.126 174.766 174.900 -0.013 0.000 0.981 271 G CA 0.380 45.463 45.100 -0.030 0.000 0.670 271 G HN 0.547 nan 8.290 nan 0.000 0.528 272 Q N -0.062 119.738 119.800 -0.001 0.000 2.259 272 Q HA 0.308 4.647 4.340 -0.002 0.000 0.246 272 Q C 0.438 176.453 176.000 0.026 0.000 0.920 272 Q CA -0.628 55.183 55.803 0.013 0.000 0.895 272 Q CB 0.919 29.669 28.738 0.019 0.000 1.220 272 Q HN 0.376 nan 8.270 nan 0.000 0.439 273 N N 1.299 120.021 118.700 0.038 0.000 2.416 273 N HA -0.021 4.718 4.740 -0.002 0.000 0.265 273 N C -0.140 175.426 175.510 0.093 0.000 1.195 273 N CA -0.345 52.741 53.050 0.060 0.000 0.943 273 N CB 0.524 39.048 38.487 0.062 0.000 1.115 273 N HN 0.607 nan 8.380 nan 0.000 0.481 274 C N 3.021 122.396 119.300 0.125 0.000 2.533 274 C HA 0.321 4.780 4.460 -0.002 0.000 0.272 274 C C 1.278 176.464 174.990 0.327 0.000 1.371 274 C CA 0.707 59.859 59.018 0.223 0.000 1.758 274 C CB -1.182 26.716 27.740 0.264 0.000 1.972 274 C HN 0.963 nan 8.230 nan 0.000 0.522 275 G N -1.728 107.190 108.800 0.195 0.000 2.332 275 G HA2 0.253 4.212 3.960 -0.002 0.000 0.265 275 G HA3 0.253 4.212 3.960 -0.002 0.000 0.265 275 G C -2.066 172.868 174.900 0.056 0.000 1.329 275 G CA -0.487 44.679 45.100 0.110 0.000 0.949 275 G HN 0.036 nan 8.290 nan 0.000 0.476 276 Y N 0.708 120.883 120.300 -0.208 0.000 2.457 276 Y HA 0.747 5.296 4.550 -0.002 0.000 0.343 276 Y C 0.138 175.888 175.900 -0.249 0.000 0.994 276 Y CA -0.842 57.154 58.100 -0.173 0.000 1.031 276 Y CB 1.906 40.278 38.460 -0.146 0.000 1.246 276 Y HN 0.719 nan 8.280 nan 0.000 0.449 277 R N 5.050 125.273 120.500 -0.462 0.000 2.346 277 R HA 0.530 4.869 4.340 -0.002 0.000 0.311 277 R C -0.695 175.390 176.300 -0.358 0.000 0.983 277 R CA -0.530 55.297 56.100 -0.455 0.000 0.880 277 R CB 0.870 30.991 30.300 -0.299 0.000 1.100 277 R HN 0.914 nan 8.270 nan 0.000 0.453 278 R N 3.250 123.526 120.500 -0.372 0.000 2.662 278 R HA 0.209 4.547 4.340 -0.002 0.000 0.396 278 R C -0.495 175.668 176.300 -0.228 0.000 1.096 278 R CA -0.291 55.694 56.100 -0.192 0.000 1.081 278 R CB 0.452 30.688 30.300 -0.106 0.000 1.382 278 R HN 0.783 nan 8.270 nan 0.000 0.580 279 C N -1.844 117.273 119.300 -0.304 0.000 3.307 279 C HA 0.603 5.062 4.460 -0.002 0.000 0.350 279 C C -0.125 174.808 174.990 -0.096 0.000 1.549 279 C CA -1.599 57.291 59.018 -0.212 0.000 1.396 279 C CB 1.246 28.804 27.740 -0.303 0.000 1.970 279 C HN 0.319 nan 8.230 nan 0.000 0.441 280 R N 1.264 121.758 120.500 -0.011 0.000 2.504 280 R HA 0.412 4.750 4.340 -0.002 0.000 0.291 280 R C 0.228 176.586 176.300 0.097 0.000 0.974 280 R CA 1.017 57.159 56.100 0.070 0.000 1.077 280 R CB -0.352 30.029 30.300 0.135 0.000 0.926 280 R HN 1.183 nan 8.270 nan 0.000 0.407 281 A N 3.822 126.711 122.820 0.115 0.000 2.450 281 A HA 0.182 4.501 4.320 -0.002 0.000 0.255 281 A C 1.012 178.696 177.584 0.167 0.000 1.096 281 A CA 0.206 52.333 52.037 0.150 0.000 0.778 281 A CB 0.297 19.396 19.000 0.165 0.000 1.031 281 A HN 1.004 nan 8.150 nan 0.000 0.494 282 S N 1.969 117.781 115.700 0.187 0.000 2.522 282 S HA 0.110 4.579 4.470 -0.002 0.000 0.227 282 S C 1.058 175.756 174.600 0.163 0.000 0.986 282 S CA 0.657 58.962 58.200 0.176 0.000 0.929 282 S CB 0.142 63.453 63.200 0.186 0.000 0.769 282 S HN 1.279 nan 8.310 nan 0.000 0.529 283 G N 1.722 110.640 108.800 0.197 0.000 4.331 283 G HA2 0.512 4.471 3.960 -0.002 0.000 0.299 283 G HA3 0.512 4.471 3.960 -0.002 0.000 0.299 283 G C -0.162 174.865 174.900 0.212 0.000 1.158 283 G CA -0.066 45.156 45.100 0.203 0.000 0.916 283 G HN 0.554 nan 8.290 nan 0.000 0.553 284 V N -2.586 117.438 119.914 0.183 0.000 3.019 284 V HA 0.596 4.715 4.120 -0.002 0.000 0.317 284 V C 1.446 177.619 176.094 0.132 0.000 1.094 284 V CA -0.925 61.500 62.300 0.208 0.000 1.000 284 V CB 1.768 33.787 31.823 0.326 0.000 1.060 284 V HN 0.047 nan 8.190 nan 0.000 0.443 285 L N 2.730 124.045 121.223 0.153 0.000 2.043 285 L HA -0.102 4.237 4.340 -0.002 0.000 0.212 285 L C 2.397 179.278 176.870 0.019 0.000 1.075 285 L CA 3.166 58.074 54.840 0.114 0.000 0.752 285 L CB -0.747 41.405 42.059 0.156 0.000 0.891 285 L HN 1.126 nan 8.230 nan 0.000 0.432 286 T N -6.067 108.418 114.554 -0.115 0.000 3.129 286 T HA -0.007 4.341 4.350 -0.002 0.000 0.251 286 T C 1.569 176.210 174.700 -0.098 0.000 1.117 286 T CA 0.719 62.700 62.100 -0.198 0.000 1.034 286 T CB -0.684 67.907 68.868 -0.462 0.000 0.968 286 T HN 0.292 nan 8.240 nan 0.000 0.526 287 T N 1.954 116.487 114.554 -0.035 0.000 2.652 287 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 287 T C 2.194 176.919 174.700 0.042 0.000 1.039 287 T CA 1.841 63.959 62.100 0.031 0.000 1.153 287 T CB -0.698 68.212 68.868 0.070 0.000 0.863 287 T HN 0.551 nan 8.240 nan 0.000 0.428 288 S N -0.269 115.432 115.700 0.002 0.000 2.345 288 S HA -0.144 4.325 4.470 -0.002 0.000 0.220 288 S C 2.449 177.076 174.600 0.045 0.000 1.031 288 S CA 1.375 59.570 58.200 -0.009 0.000 0.996 288 S CB -0.968 62.120 63.200 -0.187 0.000 0.882 288 S HN 0.662 nan 8.310 nan 0.000 0.445 289 C N 1.280 120.579 119.300 -0.002 0.000 2.413 289 C HA 0.074 4.533 4.460 -0.002 0.000 0.276 289 C C 2.786 177.836 174.990 0.099 0.000 1.248 289 C CA 1.152 60.188 59.018 0.030 0.000 1.742 289 C CB -1.799 25.921 27.740 -0.035 0.000 2.017 289 C HN 0.727 nan 8.230 nan 0.000 0.481 290 G N 0.215 109.081 108.800 0.109 0.000 2.404 290 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.215 290 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.215 290 G C 1.522 176.523 174.900 0.168 0.000 1.174 290 G CA 0.927 46.107 45.100 0.133 0.000 0.780 290 G HN 0.564 nan 8.290 nan 0.000 0.537 291 N N 0.538 119.346 118.700 0.181 0.000 2.120 291 N HA -0.084 4.655 4.740 -0.002 0.000 0.188 291 N C 2.426 178.007 175.510 0.119 0.000 1.024 291 N CA 1.655 54.837 53.050 0.220 0.000 0.852 291 N CB -0.787 37.739 38.487 0.065 0.000 1.003 291 N HN 0.239 nan 8.380 nan 0.000 0.424 292 T N 1.856 116.480 114.554 0.117 0.000 2.652 292 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 292 T C 2.128 176.923 174.700 0.159 0.000 1.039 292 T CA 0.889 63.074 62.100 0.141 0.000 1.153 292 T CB -0.458 68.558 68.868 0.246 0.000 0.863 292 T HN 0.136 nan 8.240 nan 0.000 0.428 293 L N 0.571 121.866 121.223 0.121 0.000 2.042 293 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 293 L C 2.940 179.914 176.870 0.172 0.000 1.076 293 L CA 1.309 56.210 54.840 0.101 0.000 0.749 293 L CB -1.047 41.028 42.059 0.027 0.000 0.893 293 L HN 0.300 nan 8.230 nan 0.000 0.432 294 T N -1.506 113.171 114.554 0.204 0.000 2.857 294 T HA -0.200 4.149 4.350 -0.002 0.000 0.266 294 T C 2.011 176.904 174.700 0.321 0.000 1.048 294 T CA 1.328 63.572 62.100 0.240 0.000 1.139 294 T CB -0.347 68.688 68.868 0.278 0.000 0.874 294 T HN 0.458 nan 8.240 nan 0.000 0.455 295 C N 0.592 120.131 119.300 0.399 0.000 2.432 295 C HA -0.072 4.387 4.460 -0.002 0.000 0.277 295 C C 2.367 177.509 174.990 0.253 0.000 1.249 295 C CA 0.475 59.713 59.018 0.367 0.000 1.725 295 C CB -1.354 26.482 27.740 0.159 0.000 2.028 295 C HN 0.664 nan 8.230 nan 0.000 0.477 296 Y N 0.864 121.226 120.300 0.104 0.000 2.181 296 Y HA -0.120 4.429 4.550 -0.003 0.000 0.288 296 Y C 2.181 178.101 175.900 0.034 0.000 1.146 296 Y CA 2.052 60.191 58.100 0.064 0.000 1.164 296 Y CB -0.490 37.991 38.460 0.036 0.000 0.982 296 Y HN 0.342 nan 8.280 nan 0.000 0.515 297 L N 1.094 122.387 121.223 0.117 0.000 1.976 297 L HA -0.203 4.135 4.340 -0.002 0.000 0.209 297 L C 2.082 178.869 176.870 -0.139 0.000 1.071 297 L CA 2.067 56.866 54.840 -0.069 0.000 0.746 297 L CB -0.912 41.084 42.059 -0.105 0.000 0.890 297 L HN 0.153 nan 8.230 nan 0.000 0.432 298 K N -0.486 119.910 120.400 -0.008 0.000 2.057 298 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 298 K C 2.078 178.728 176.600 0.082 0.000 1.050 298 K CA 1.240 57.557 56.287 0.050 0.000 0.935 298 K CB -0.419 32.196 32.500 0.191 0.000 0.715 298 K HN 0.478 nan 8.250 nan 0.000 0.439 299 A N 1.287 124.128 122.820 0.034 0.000 1.902 299 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 299 A C 2.254 179.866 177.584 0.047 0.000 1.181 299 A CA 1.793 53.867 52.037 0.061 0.000 0.623 299 A CB -0.588 18.506 19.000 0.158 0.000 0.818 299 A HN 0.165 nan 8.150 nan 0.000 0.443 300 S N -0.079 115.524 115.700 -0.162 0.000 2.359 300 S HA -0.102 4.366 4.470 -0.002 0.000 0.224 300 S C 2.313 176.868 174.600 -0.076 0.000 1.035 300 S CA 1.342 59.414 58.200 -0.214 0.000 1.018 300 S CB -0.503 62.415 63.200 -0.470 0.000 0.876 300 S HN 0.807 nan 8.310 nan 0.000 0.448 301 A N 1.486 124.286 122.820 -0.034 0.000 1.902 301 A HA 0.118 4.436 4.320 -0.002 0.000 0.217 301 A C 2.363 180.011 177.584 0.108 0.000 1.181 301 A CA 1.727 53.813 52.037 0.082 0.000 0.623 301 A CB -1.102 17.977 19.000 0.131 0.000 0.818 301 A HN 0.520 nan 8.150 nan 0.000 0.443 302 A N -0.943 121.948 122.820 0.118 0.000 1.902 302 A HA -0.164 4.154 4.320 -0.002 0.000 0.217 302 A C 2.293 179.918 177.584 0.068 0.000 1.181 302 A CA 1.631 53.608 52.037 -0.101 0.000 0.623 302 A CB -1.333 17.254 19.000 -0.689 0.000 0.818 302 A HN 0.601 nan 8.150 nan 0.000 0.443 303 C N -0.820 118.626 119.300 0.244 0.000 2.401 303 C HA -0.141 4.318 4.460 -0.002 0.000 0.276 303 C C 2.895 177.894 174.990 0.016 0.000 1.233 303 C CA 1.277 60.424 59.018 0.216 0.000 1.753 303 C CB -1.374 26.439 27.740 0.122 0.000 2.029 303 C HN 0.606 nan 8.230 nan 0.000 0.478 304 R N 0.910 121.333 120.500 -0.127 0.000 2.073 304 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 304 R C 2.441 178.460 176.300 -0.469 0.000 1.134 304 R CA 1.598 57.490 56.100 -0.347 0.000 0.952 304 R CB -0.553 29.415 30.300 -0.553 0.000 0.850 304 R HN 0.551 nan 8.270 nan 0.000 0.433 305 A N 1.395 123.946 122.820 -0.447 0.000 1.902 305 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 305 A C 2.325 179.880 177.584 -0.048 0.000 1.181 305 A CA 1.691 53.619 52.037 -0.181 0.000 0.623 305 A CB -0.607 18.360 19.000 -0.055 0.000 0.818 305 A HN 0.398 nan 8.150 nan 0.000 0.443 306 A N -1.147 121.667 122.820 -0.010 0.000 2.172 306 A HA 0.071 4.390 4.320 -0.002 0.000 0.216 306 A C 1.152 178.751 177.584 0.025 0.000 1.154 306 A CA 1.135 53.197 52.037 0.043 0.000 0.701 306 A CB -0.514 18.578 19.000 0.152 0.000 0.789 306 A HN 0.523 nan 8.150 nan 0.000 0.465 307 K N -0.763 119.636 120.400 -0.003 0.000 3.071 307 K HA -0.170 4.149 4.320 -0.002 0.000 0.262 307 K C -0.711 175.896 176.600 0.012 0.000 0.977 307 K CA 0.417 56.704 56.287 0.000 0.000 0.721 307 K CB -1.834 30.673 32.500 0.011 0.000 1.293 307 K HN 0.586 nan 8.250 nan 0.000 0.475 308 L N 1.291 122.529 121.223 0.025 0.000 2.525 308 L HA -0.041 4.298 4.340 -0.002 0.000 0.278 308 L C 1.169 178.043 176.870 0.006 0.000 1.218 308 L CA 0.377 55.231 54.840 0.023 0.000 0.878 308 L CB 0.165 42.249 42.059 0.042 0.000 1.127 308 L HN 0.138 nan 8.230 nan 0.000 0.492 309 Q N 2.840 122.638 119.800 -0.002 0.000 2.294 309 Q HA 0.047 4.385 4.340 -0.002 0.000 0.257 309 Q C -0.200 175.785 176.000 -0.025 0.000 0.955 309 Q CA -0.072 55.724 55.803 -0.013 0.000 0.936 309 Q CB 0.978 29.706 28.738 -0.016 0.000 1.188 309 Q HN 0.511 nan 8.270 nan 0.000 0.420 310 D N 1.098 121.485 120.400 -0.023 0.000 2.737 310 D HA -0.176 4.463 4.640 -0.002 0.000 0.238 310 D C -0.768 175.507 176.300 -0.042 0.000 1.157 310 D CA 0.350 54.332 54.000 -0.031 0.000 0.694 310 D CB -0.982 39.791 40.800 -0.044 0.000 1.021 310 D HN 0.620 nan 8.370 nan 0.000 0.420 311 C N -0.311 118.971 119.300 -0.030 0.000 2.405 311 C HA 0.879 5.338 4.460 -0.002 0.000 0.365 311 C C 0.616 175.590 174.990 -0.027 0.000 1.233 311 C CA -0.595 58.397 59.018 -0.043 0.000 2.230 311 C CB 1.409 29.125 27.740 -0.041 0.000 2.443 311 C HN 0.436 nan 8.230 nan 0.000 0.556 312 T N 4.068 118.599 114.554 -0.039 0.000 2.824 312 T HA 0.569 4.918 4.350 -0.002 0.000 0.282 312 T C -0.408 174.306 174.700 0.025 0.000 0.993 312 T CA -0.171 61.941 62.100 0.019 0.000 0.967 312 T CB 1.290 70.146 68.868 -0.019 0.000 0.960 312 T HN 0.766 nan 8.240 nan 0.000 0.441 313 M N 2.772 122.436 119.600 0.107 0.000 2.578 313 M HA 0.668 5.147 4.480 -0.002 0.000 0.321 313 M C -1.391 175.029 176.300 0.201 0.000 1.182 313 M CA -1.061 54.290 55.300 0.085 0.000 0.965 313 M CB 1.950 34.589 32.600 0.065 0.000 1.694 313 M HN 0.350 nan 8.290 nan 0.000 0.461 314 L N 2.714 124.015 121.223 0.129 0.000 2.441 314 L HA 0.676 5.014 4.340 -0.002 0.000 0.270 314 L C -1.676 175.196 176.870 0.003 0.000 0.973 314 L CA -0.471 54.432 54.840 0.106 0.000 0.842 314 L CB 1.831 43.991 42.059 0.169 0.000 1.239 314 L HN 0.451 nan 8.230 nan 0.000 0.406 315 V N 4.364 124.257 119.914 -0.035 0.000 2.487 315 V HA 0.592 4.711 4.120 -0.002 0.000 0.298 315 V C -0.765 175.156 176.094 -0.288 0.000 1.028 315 V CA -0.599 61.662 62.300 -0.064 0.000 0.860 315 V CB 1.931 33.817 31.823 0.105 0.000 0.991 315 V HN 0.801 nan 8.190 nan 0.000 0.427 316 N N 3.669 122.141 118.700 -0.380 0.000 2.617 316 N HA 0.612 5.350 4.740 -0.002 0.000 0.263 316 N C 0.567 175.943 175.510 -0.225 0.000 1.074 316 N CA 0.521 53.110 53.050 -0.768 0.000 0.841 316 N CB 1.711 39.600 38.487 -0.997 0.000 1.221 316 N HN 1.044 nan 8.380 nan 0.000 0.529 317 G N 2.442 111.272 108.800 0.050 0.000 2.622 317 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.307 317 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.307 317 G C 0.580 175.323 174.900 -0.262 0.000 1.226 317 G CA 0.826 45.928 45.100 0.004 0.000 0.997 317 G HN 0.624 nan 8.290 nan 0.000 0.551 318 D N 1.261 121.414 120.400 -0.412 0.000 2.349 318 D HA 0.083 4.722 4.640 -0.002 0.000 0.224 318 D C 0.477 176.638 176.300 -0.232 0.000 1.029 318 D CA 0.966 54.539 54.000 -0.711 0.000 0.879 318 D CB -0.139 40.241 40.800 -0.700 0.000 0.906 318 D HN 0.441 nan 8.370 nan 0.000 0.528 319 D N 0.504 120.826 120.400 -0.131 0.000 2.280 319 D HA 0.287 4.926 4.640 -0.002 0.000 0.243 319 D C -1.091 175.189 176.300 -0.034 0.000 1.129 319 D CA -0.596 53.374 54.000 -0.050 0.000 0.848 319 D CB 1.068 41.830 40.800 -0.063 0.000 1.107 319 D HN 0.027 nan 8.370 nan 0.000 0.471 320 L N 5.531 126.778 121.223 0.040 0.000 2.409 320 L HA 0.467 4.806 4.340 -0.002 0.000 0.272 320 L C -1.727 175.148 176.870 0.008 0.000 0.980 320 L CA -0.745 54.129 54.840 0.057 0.000 0.826 320 L CB 1.741 43.905 42.059 0.176 0.000 1.268 320 L HN 0.142 nan 8.230 nan 0.000 0.407 321 V N 6.141 126.017 119.914 -0.064 0.000 2.604 321 V HA 0.827 4.945 4.120 -0.002 0.000 0.305 321 V C -1.307 174.632 176.094 -0.259 0.000 1.043 321 V CA -0.354 61.852 62.300 -0.157 0.000 0.888 321 V CB 2.312 34.080 31.823 -0.091 0.000 0.995 321 V HN 0.588 nan 8.190 nan 0.000 0.429 322 V N 7.572 127.161 119.914 -0.542 0.000 2.588 322 V HA 0.582 4.700 4.120 -0.002 0.000 0.304 322 V C -0.445 175.396 176.094 -0.423 0.000 1.042 322 V CA -0.454 61.502 62.300 -0.574 0.000 0.877 322 V CB 1.788 33.018 31.823 -0.988 0.000 0.996 322 V HN 0.760 nan 8.190 nan 0.000 0.425 323 I N 4.947 125.394 120.570 -0.204 0.000 2.465 323 I HA 0.734 4.902 4.170 -0.002 0.000 0.291 323 I C 0.014 176.055 176.117 -0.128 0.000 1.014 323 I CA -0.269 60.968 61.300 -0.106 0.000 1.093 323 I CB 1.685 39.675 38.000 -0.017 0.000 1.267 323 I HN 0.932 nan 8.210 nan 0.000 0.431 324 C N 2.352 121.575 119.300 -0.129 0.000 3.311 324 C HA 0.679 5.137 4.460 -0.002 0.000 0.366 324 C C -0.592 174.316 174.990 -0.137 0.000 1.694 324 C CA -0.813 58.140 59.018 -0.108 0.000 1.244 324 C CB 1.430 29.142 27.740 -0.047 0.000 2.038 324 C HN 0.675 nan 8.230 nan 0.000 0.436 325 E N 1.399 121.543 120.200 -0.093 0.000 2.167 325 E HA 0.496 4.845 4.350 -0.002 0.000 0.284 325 E C -0.009 176.565 176.600 -0.044 0.000 1.016 325 E CA 0.383 56.728 56.400 -0.091 0.000 0.817 325 E CB 1.330 30.988 29.700 -0.069 0.000 1.080 325 E HN 0.794 nan 8.360 nan 0.000 0.397 326 S N 2.857 118.540 115.700 -0.027 0.000 2.572 326 S HA 0.381 4.850 4.470 -0.002 0.000 0.279 326 S C 0.380 174.995 174.600 0.025 0.000 1.341 326 S CA 0.267 58.498 58.200 0.052 0.000 1.043 326 S CB 0.621 63.908 63.200 0.144 0.000 0.887 326 S HN 0.565 nan 8.310 nan 0.000 0.516 327 A N 3.292 126.135 122.820 0.038 0.000 2.535 327 A HA 0.651 4.970 4.320 -0.002 0.000 0.273 327 A C 0.903 178.493 177.584 0.011 0.000 1.267 327 A CA 0.264 52.309 52.037 0.014 0.000 0.940 327 A CB -0.923 18.083 19.000 0.011 0.000 1.101 327 A HN 1.889 nan 8.150 nan 0.000 0.521 328 G N -2.732 106.078 108.800 0.018 0.000 2.663 328 G HA2 0.311 4.269 3.960 -0.002 0.000 0.686 328 G HA3 0.311 4.269 3.960 -0.002 0.000 0.686 328 G C 0.753 175.665 174.900 0.020 0.000 1.288 328 G CA -0.043 45.044 45.100 -0.021 0.000 0.836 328 G HN 1.160 nan 8.290 nan 0.000 0.584 329 T N -0.831 113.708 114.554 -0.025 0.000 2.635 329 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 329 T C 2.155 176.887 174.700 0.054 0.000 1.040 329 T CA 2.745 64.863 62.100 0.029 0.000 1.156 329 T CB -0.318 68.537 68.868 -0.021 0.000 0.863 329 T HN 0.952 nan 8.240 nan 0.000 0.430 330 Q N -0.369 119.443 119.800 0.021 0.000 2.020 330 Q HA -0.112 4.226 4.340 -0.002 0.000 0.198 330 Q C 2.421 178.432 176.000 0.018 0.000 0.974 330 Q CA 1.536 57.349 55.803 0.017 0.000 0.829 330 Q CB -0.033 28.708 28.738 0.005 0.000 0.894 330 Q HN 0.652 nan 8.270 nan 0.000 0.433 331 E N 0.796 121.006 120.200 0.017 0.000 2.058 331 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 331 E C 1.518 178.129 176.600 0.019 0.000 0.997 331 E CA 1.830 58.239 56.400 0.015 0.000 0.801 331 E CB -0.100 29.608 29.700 0.014 0.000 0.746 331 E HN 0.409 nan 8.360 nan 0.000 0.450 332 D N -0.272 120.154 120.400 0.043 0.000 2.123 332 D HA -0.182 4.456 4.640 -0.002 0.000 0.196 332 D C 1.781 178.072 176.300 -0.014 0.000 0.992 332 D CA 1.571 55.593 54.000 0.036 0.000 0.833 332 D CB -0.537 40.336 40.800 0.122 0.000 0.954 332 D HN 0.299 nan 8.370 nan 0.000 0.455 333 A N 1.211 124.036 122.820 0.008 0.000 1.883 333 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 333 A C 2.361 179.929 177.584 -0.025 0.000 1.186 333 A CA 2.548 54.577 52.037 -0.014 0.000 0.624 333 A CB -0.900 18.106 19.000 0.010 0.000 0.822 333 A HN 0.244 nan 8.150 nan 0.000 0.444 334 A N -0.706 122.108 122.820 -0.011 0.000 1.873 334 A HA -0.142 4.176 4.320 -0.002 0.000 0.218 334 A C 2.485 180.061 177.584 -0.014 0.000 1.193 334 A CA 2.316 54.347 52.037 -0.009 0.000 0.629 334 A CB -1.087 17.912 19.000 -0.002 0.000 0.826 334 A HN 0.457 nan 8.150 nan 0.000 0.447 335 S N -0.573 115.116 115.700 -0.018 0.000 2.359 335 S HA -0.134 4.335 4.470 -0.002 0.000 0.224 335 S C 1.790 176.368 174.600 -0.036 0.000 1.035 335 S CA 1.649 59.839 58.200 -0.017 0.000 1.018 335 S CB -0.404 62.784 63.200 -0.019 0.000 0.876 335 S HN 0.373 nan 8.310 nan 0.000 0.448 336 L N 1.137 122.285 121.223 -0.124 0.000 2.141 336 L HA 0.034 4.373 4.340 -0.002 0.000 0.209 336 L C 2.363 179.210 176.870 -0.038 0.000 1.094 336 L CA 1.444 56.153 54.840 -0.218 0.000 0.763 336 L CB -0.592 41.221 42.059 -0.409 0.000 0.908 336 L HN 0.131 nan 8.230 nan 0.000 0.437 337 R N -1.154 119.331 120.500 -0.025 0.000 2.091 337 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 337 R C 2.199 178.508 176.300 0.014 0.000 1.136 337 R CA 1.404 57.506 56.100 0.003 0.000 0.959 337 R CB -0.407 29.889 30.300 -0.007 0.000 0.856 337 R HN 0.176 nan 8.270 nan 0.000 0.437 338 V N 0.175 120.097 119.914 0.014 0.000 2.358 338 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 338 V C 1.835 177.927 176.094 -0.004 0.000 1.047 338 V CA 1.618 63.918 62.300 0.000 0.000 1.035 338 V CB -0.549 31.277 31.823 0.005 0.000 0.658 338 V HN 0.259 nan 8.190 nan 0.000 0.452 339 F N 1.581 121.473 119.950 -0.096 0.000 2.126 339 F HA -0.222 4.303 4.527 -0.002 0.000 0.299 339 F C 2.387 178.116 175.800 -0.118 0.000 1.096 339 F CA 2.318 60.254 58.000 -0.107 0.000 1.255 339 F CB -0.488 38.449 39.000 -0.105 0.000 0.997 339 F HN 0.111 nan 8.300 nan 0.000 0.479 340 T N 0.023 114.612 114.554 0.059 0.000 2.777 340 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 340 T C 1.685 176.351 174.700 -0.057 0.000 1.040 340 T CA 1.654 63.804 62.100 0.083 0.000 1.141 340 T CB -0.318 68.680 68.868 0.215 0.000 0.868 340 T HN 0.362 nan 8.240 nan 0.000 0.444 341 E N 1.265 121.418 120.200 -0.079 0.000 2.058 341 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 341 E C 2.545 178.997 176.600 -0.246 0.000 0.997 341 E CA 1.120 57.446 56.400 -0.123 0.000 0.801 341 E CB -0.265 29.381 29.700 -0.091 0.000 0.746 341 E HN 0.475 nan 8.360 nan 0.000 0.450 342 A N 1.347 123.962 122.820 -0.341 0.000 1.858 342 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 342 A C 2.183 179.296 177.584 -0.786 0.000 1.190 342 A CA 1.519 53.199 52.037 -0.595 0.000 0.617 342 A CB -0.421 18.262 19.000 -0.528 0.000 0.827 342 A HN 0.118 nan 8.150 nan 0.000 0.443 343 M N -0.234 119.003 119.600 -0.604 0.000 2.106 343 M HA -0.150 4.329 4.480 -0.002 0.000 0.259 343 M C 2.208 178.405 176.300 -0.173 0.000 1.068 343 M CA 2.206 57.273 55.300 -0.388 0.000 1.100 343 M CB -2.103 30.186 32.600 -0.519 0.000 1.351 343 M HN 0.474 nan 8.290 nan 0.000 0.404 344 T N 0.058 114.521 114.554 -0.151 0.000 2.684 344 T HA -0.137 4.211 4.350 -0.002 0.000 0.267 344 T C 1.988 176.623 174.700 -0.108 0.000 1.036 344 T CA 1.234 63.288 62.100 -0.077 0.000 1.148 344 T CB -0.197 68.636 68.868 -0.059 0.000 0.863 344 T HN 0.380 nan 8.240 nan 0.000 0.436 345 R N -0.062 120.308 120.500 -0.217 0.000 2.120 345 R HA -0.066 4.272 4.340 -0.002 0.000 0.234 345 R C 1.698 177.955 176.300 -0.071 0.000 1.123 345 R CA 1.123 57.105 56.100 -0.197 0.000 0.975 345 R CB -0.264 29.847 30.300 -0.315 0.000 0.866 345 R HN 0.427 nan 8.270 nan 0.000 0.446 346 Y N 0.187 120.425 120.300 -0.105 0.000 2.502 346 Y HA 0.105 4.653 4.550 -0.002 0.000 0.295 346 Y C 0.813 176.659 175.900 -0.091 0.000 1.193 346 Y CA -0.517 57.512 58.100 -0.119 0.000 1.295 346 Y CB -0.342 38.077 38.460 -0.067 0.000 1.059 346 Y HN -0.076 nan 8.280 nan 0.000 0.514 347 S N 0.137 115.874 115.700 0.061 0.000 3.766 347 S HA -0.104 4.365 4.470 -0.002 0.000 0.416 347 S C 0.112 174.735 174.600 0.039 0.000 0.902 347 S CA 0.499 58.721 58.200 0.036 0.000 1.283 347 S CB -1.327 61.881 63.200 0.014 0.000 0.891 347 S HN 0.647 nan 8.310 nan 0.000 0.556 348 A N 2.392 125.256 122.820 0.074 0.000 3.415 348 A HA 0.541 4.859 4.320 -0.002 0.000 0.244 348 A C -2.320 175.397 177.584 0.222 0.000 0.988 348 A CA -0.742 51.380 52.037 0.141 0.000 0.991 348 A CB 0.815 19.937 19.000 0.203 0.000 1.240 348 A HN 0.447 nan 8.150 nan 0.000 0.541 349 P HA 0.305 nan 4.420 nan 0.000 0.272 349 P C -2.917 174.431 177.300 0.079 0.000 1.223 349 P CA -0.941 62.212 63.100 0.087 0.000 0.784 349 P CB 0.746 32.432 31.700 -0.025 0.000 0.923 350 P HA 0.133 nan 4.420 nan 0.000 0.282 350 P C 0.717 177.945 177.300 -0.120 0.000 1.259 350 P CA -0.066 62.926 63.100 -0.180 0.000 0.826 350 P CB 0.916 32.474 31.700 -0.237 0.000 1.064 351 G N 1.326 110.046 108.800 -0.133 0.000 2.670 351 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.215 351 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.215 351 G C -0.118 174.736 174.900 -0.076 0.000 1.359 351 G CA 0.136 45.190 45.100 -0.077 0.000 0.897 351 G HN 0.515 nan 8.290 nan 0.000 0.552 352 D N 2.415 122.769 120.400 -0.076 0.000 2.256 352 D HA 0.291 4.929 4.640 -0.002 0.000 0.250 352 D C -2.169 174.083 176.300 -0.080 0.000 1.093 352 D CA -0.974 52.991 54.000 -0.058 0.000 0.882 352 D CB 1.499 42.276 40.800 -0.037 0.000 1.185 352 D HN 0.098 nan 8.370 nan 0.000 0.437 353 P HA 0.114 nan 4.420 nan 0.000 0.269 353 P C -2.385 174.907 177.300 -0.015 0.000 1.215 353 P CA -0.935 62.148 63.100 -0.030 0.000 0.780 353 P CB -0.257 31.439 31.700 -0.007 0.000 0.898 354 P HA 0.156 nan 4.420 nan 0.000 0.274 354 P C -0.791 176.491 177.300 -0.029 0.000 1.237 354 P CA -0.013 63.110 63.100 0.038 0.000 0.793 354 P CB 0.699 32.449 31.700 0.083 0.000 0.977 355 Q N 2.167 121.966 119.800 -0.001 0.000 2.337 355 Q HA 0.478 4.816 4.340 -0.002 0.000 0.270 355 Q C -2.672 173.315 176.000 -0.021 0.000 1.043 355 Q CA -2.327 53.467 55.803 -0.015 0.000 0.794 355 Q CB 1.920 30.665 28.738 0.012 0.000 1.281 355 Q HN 0.216 nan 8.270 nan 0.000 0.446 356 P HA 0.096 nan 4.420 nan 0.000 0.271 356 P C -1.091 176.051 177.300 -0.264 0.000 1.216 356 P CA 0.156 63.151 63.100 -0.176 0.000 0.771 356 P CB 0.725 32.308 31.700 -0.195 0.000 0.864 357 E N 1.852 121.856 120.200 -0.326 0.000 2.238 357 E HA 0.242 4.590 4.350 -0.002 0.000 0.267 357 E C -0.505 175.898 176.600 -0.328 0.000 0.887 357 E CA -0.389 55.872 56.400 -0.232 0.000 0.769 357 E CB 1.509 31.183 29.700 -0.042 0.000 1.187 357 E HN 0.441 nan 8.360 nan 0.000 0.416 358 Y N -0.537 119.907 120.300 0.241 0.000 2.527 358 Y HA 0.156 4.705 4.550 -0.002 0.000 0.247 358 Y C 0.280 176.413 175.900 0.387 0.000 1.138 358 Y CA -0.452 57.845 58.100 0.328 0.000 1.228 358 Y CB 1.026 39.585 38.460 0.165 0.000 1.252 358 Y HN 0.285 nan 8.280 nan 0.000 0.531 359 D N 0.571 121.131 120.400 0.267 0.000 2.381 359 D HA 0.133 4.772 4.640 -0.002 0.000 0.235 359 D C 0.749 176.865 176.300 -0.307 0.000 1.068 359 D CA -0.299 53.729 54.000 0.047 0.000 0.832 359 D CB 1.805 42.632 40.800 0.044 0.000 1.101 359 D HN 0.092 nan 8.370 nan 0.000 0.515 360 L N 4.169 124.898 121.223 -0.824 0.000 2.131 360 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 360 L C 1.539 178.092 176.870 -0.530 0.000 1.092 360 L CA 1.874 56.026 54.840 -1.146 0.000 0.759 360 L CB -0.258 40.846 42.059 -1.593 0.000 0.903 360 L HN 0.523 nan 8.230 nan 0.000 0.435 361 E N -0.869 119.129 120.200 -0.336 0.000 2.418 361 E HA -0.089 4.260 4.350 -0.002 0.000 0.197 361 E C 1.818 178.336 176.600 -0.137 0.000 1.026 361 E CA 0.478 56.763 56.400 -0.193 0.000 0.862 361 E CB -0.067 29.564 29.700 -0.115 0.000 0.799 361 E HN 0.528 nan 8.360 nan 0.000 0.518 362 L N 0.938 122.080 121.223 -0.136 0.000 2.592 362 L HA 0.191 4.530 4.340 -0.002 0.000 0.227 362 L C 0.559 177.381 176.870 -0.080 0.000 1.127 362 L CA -0.055 54.739 54.840 -0.077 0.000 0.884 362 L CB 0.172 42.210 42.059 -0.035 0.000 1.065 362 L HN 0.044 nan 8.230 nan 0.000 0.457 363 I N 0.316 120.809 120.570 -0.129 0.000 2.312 363 I HA 0.110 4.279 4.170 -0.002 0.000 0.291 363 I C 0.018 176.091 176.117 -0.073 0.000 1.031 363 I CA 0.040 61.280 61.300 -0.099 0.000 1.293 363 I CB 1.231 39.149 38.000 -0.137 0.000 1.403 363 I HN -0.083 nan 8.210 nan 0.000 0.484 364 T N 5.147 119.680 114.554 -0.035 0.000 2.733 364 T HA 0.350 4.699 4.350 -0.002 0.000 0.294 364 T C 0.025 174.721 174.700 -0.006 0.000 0.956 364 T CA -0.475 61.616 62.100 -0.015 0.000 0.987 364 T CB 0.670 69.536 68.868 -0.003 0.000 0.920 364 T HN 0.741 nan 8.240 nan 0.000 0.470 365 S N 1.268 116.966 115.700 -0.004 0.000 2.571 365 S HA 0.389 4.858 4.470 -0.002 0.000 0.284 365 S C 0.190 174.800 174.600 0.017 0.000 1.128 365 S CA -0.782 57.417 58.200 -0.002 0.000 0.970 365 S CB 0.550 63.733 63.200 -0.028 0.000 1.039 365 S HN 0.882 nan 8.310 nan 0.000 0.485 366 C N 2.507 121.819 119.300 0.021 0.000 4.235 366 C HA -0.162 4.296 4.460 -0.002 0.000 0.301 366 C C 1.457 176.513 174.990 0.109 0.000 1.409 366 C CA 0.686 59.739 59.018 0.057 0.000 2.024 366 C CB -3.339 24.428 27.740 0.045 0.000 1.286 366 C HN 1.679 nan 8.230 nan 0.000 0.746 367 S N -2.172 113.578 115.700 0.083 0.000 3.127 367 S HA -0.203 4.265 4.470 -0.002 0.000 0.281 367 S C 0.326 174.982 174.600 0.093 0.000 1.293 367 S CA 1.426 59.676 58.200 0.083 0.000 1.156 367 S CB -0.885 62.377 63.200 0.104 0.000 1.389 367 S HN 1.073 nan 8.310 nan 0.000 0.672 368 S N 1.854 117.621 115.700 0.111 0.000 2.634 368 S HA 0.767 5.236 4.470 -0.002 0.000 0.296 368 S C -0.415 174.220 174.600 0.059 0.000 1.104 368 S CA -0.906 57.381 58.200 0.145 0.000 0.920 368 S CB 1.824 65.180 63.200 0.260 0.000 1.111 368 S HN 0.582 nan 8.310 nan 0.000 0.493 369 N N -0.756 117.968 118.700 0.040 0.000 2.329 369 N HA 0.412 5.150 4.740 -0.002 0.000 0.282 369 N C -1.436 174.023 175.510 -0.085 0.000 1.198 369 N CA -0.614 52.413 53.050 -0.040 0.000 0.790 369 N CB 1.130 39.583 38.487 -0.057 0.000 1.579 369 N HN 0.329 nan 8.380 nan 0.000 0.475 370 V N 0.616 120.446 119.914 -0.140 0.000 2.637 370 V HA 0.316 4.435 4.120 -0.002 0.000 0.296 370 V C 0.592 176.558 176.094 -0.213 0.000 1.046 370 V CA 0.209 62.401 62.300 -0.180 0.000 1.066 370 V CB 0.855 32.567 31.823 -0.184 0.000 0.968 370 V HN 0.853 nan 8.190 nan 0.000 0.483 371 S N 2.963 118.436 115.700 -0.378 0.000 2.685 371 S HA 0.715 5.184 4.470 -0.002 0.000 0.282 371 S C -1.283 173.150 174.600 -0.279 0.000 1.159 371 S CA -0.497 57.509 58.200 -0.324 0.000 0.833 371 S CB 2.051 65.067 63.200 -0.307 0.000 1.151 371 S HN 0.716 nan 8.310 nan 0.000 0.485 372 V N 1.853 121.721 119.914 -0.077 0.000 2.495 372 V HA 0.937 5.056 4.120 -0.002 0.000 0.298 372 V C -0.002 176.092 176.094 -0.001 0.000 1.031 372 V CA 0.284 62.495 62.300 -0.149 0.000 0.871 372 V CB 0.624 32.248 31.823 -0.331 0.000 0.988 372 V HN 1.215 nan 8.190 nan 0.000 0.432 373 A N 4.950 127.675 122.820 -0.158 0.000 2.470 373 A HA 0.936 5.255 4.320 -0.002 0.000 0.271 373 A C -1.341 175.785 177.584 -0.763 0.000 1.269 373 A CA -0.595 51.169 52.037 -0.455 0.000 0.828 373 A CB 1.449 20.009 19.000 -0.732 0.000 1.374 373 A HN 1.006 nan 8.150 nan 0.000 0.454 374 H N 0.026 118.759 119.070 -0.562 0.000 2.667 374 H HA 0.445 5.000 4.556 -0.002 0.000 0.353 374 H C -0.821 174.177 175.328 -0.549 0.000 1.072 374 H CA -0.475 55.250 56.048 -0.538 0.000 1.214 374 H CB 1.398 30.799 29.762 -0.603 0.000 1.600 374 H HN 0.795 nan 8.280 nan 0.000 0.527 375 D N 1.438 121.734 120.400 -0.173 0.000 2.440 375 D HA 0.161 4.800 4.640 -0.002 0.000 0.269 375 D C 1.325 177.680 176.300 0.092 0.000 1.249 375 D CA -0.242 53.721 54.000 -0.062 0.000 1.055 375 D CB 0.307 41.083 40.800 -0.040 0.000 1.104 375 D HN 0.497 nan 8.370 nan 0.000 0.561 376 A N -0.353 122.532 122.820 0.109 0.000 1.972 376 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 376 A C 2.081 179.733 177.584 0.112 0.000 1.169 376 A CA 1.819 53.936 52.037 0.132 0.000 0.635 376 A CB -0.855 18.196 19.000 0.086 0.000 0.810 376 A HN 0.499 nan 8.150 nan 0.000 0.446 377 S N -1.613 114.136 115.700 0.081 0.000 2.561 377 S HA 0.338 4.806 4.470 -0.002 0.000 0.225 377 S C 1.488 176.133 174.600 0.074 0.000 0.977 377 S CA 0.871 59.108 58.200 0.062 0.000 0.926 377 S CB 0.030 63.255 63.200 0.042 0.000 0.769 377 S HN 1.655 nan 8.310 nan 0.000 0.533 378 G N 1.939 110.807 108.800 0.114 0.000 2.175 378 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.244 378 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.244 378 G C 0.094 175.059 174.900 0.109 0.000 0.982 378 G CA 0.237 45.405 45.100 0.114 0.000 0.641 378 G HN 0.590 nan 8.290 nan 0.000 0.527 379 K N 1.104 121.545 120.400 0.068 0.000 2.448 379 K HA 0.390 4.709 4.320 -0.002 0.000 0.278 379 K C 0.764 177.357 176.600 -0.012 0.000 1.009 379 K CA -0.477 55.834 56.287 0.040 0.000 0.995 379 K CB 0.282 32.789 32.500 0.011 0.000 0.917 379 K HN 0.312 nan 8.250 nan 0.000 0.481 380 R N 2.241 122.703 120.500 -0.064 0.000 2.489 380 R HA 0.119 4.457 4.340 -0.002 0.000 0.287 380 R C -0.483 175.618 176.300 -0.333 0.000 1.053 380 R CA -0.228 55.665 56.100 -0.345 0.000 1.036 380 R CB 0.711 30.821 30.300 -0.315 0.000 0.966 380 R HN 0.533 nan 8.270 nan 0.000 0.432 381 V N 1.007 120.660 119.914 -0.435 0.000 2.760 381 V HA 0.449 4.567 4.120 -0.002 0.000 0.309 381 V C -1.243 174.672 176.094 -0.298 0.000 1.077 381 V CA -1.135 61.000 62.300 -0.276 0.000 0.910 381 V CB 1.498 33.239 31.823 -0.136 0.000 1.008 381 V HN 0.560 nan 8.190 nan 0.000 0.424 382 Y N 4.908 125.202 120.300 -0.010 0.000 2.310 382 Y HA 0.783 5.332 4.550 -0.002 0.000 0.326 382 Y C 0.063 176.016 175.900 0.088 0.000 1.151 382 Y CA 0.132 58.228 58.100 -0.006 0.000 1.195 382 Y CB 1.555 39.971 38.460 -0.074 0.000 1.210 382 Y HN 0.927 nan 8.280 nan 0.000 0.483 383 Y N 0.346 120.700 120.300 0.091 0.000 2.656 383 Y HA 0.638 5.187 4.550 -0.002 0.000 0.334 383 Y C -2.340 173.609 175.900 0.080 0.000 1.179 383 Y CA -1.904 56.229 58.100 0.055 0.000 1.050 383 Y CB 0.683 39.150 38.460 0.012 0.000 1.308 383 Y HN 0.465 nan 8.280 nan 0.000 0.456 384 L N 2.512 123.764 121.223 0.049 0.000 2.275 384 L HA 0.716 5.055 4.340 -0.002 0.000 0.288 384 L C -0.006 177.014 176.870 0.251 0.000 1.046 384 L CA 0.361 55.224 54.840 0.039 0.000 0.805 384 L CB 1.295 43.397 42.059 0.071 0.000 1.193 384 L HN 1.002 nan 8.230 nan 0.000 0.426 385 T N 4.539 119.207 114.554 0.190 0.000 2.888 385 T HA 0.852 5.200 4.350 -0.002 0.000 0.288 385 T C -0.770 174.118 174.700 0.314 0.000 1.063 385 T CA -0.650 61.686 62.100 0.394 0.000 1.010 385 T CB 1.131 70.183 68.868 0.306 0.000 1.214 385 T HN 0.806 nan 8.240 nan 0.000 0.533 386 R N 0.574 121.198 120.500 0.206 0.000 2.795 386 R HA 0.535 4.874 4.340 -0.002 0.000 0.268 386 R C -1.258 174.913 176.300 -0.215 0.000 1.041 386 R CA -1.035 55.039 56.100 -0.044 0.000 0.927 386 R CB 0.497 30.689 30.300 -0.181 0.000 1.235 386 R HN 0.482 nan 8.270 nan 0.000 0.463 387 D N 1.696 121.956 120.400 -0.232 0.000 2.417 387 D HA 0.058 4.697 4.640 -0.002 0.000 0.250 387 D C -1.428 174.523 176.300 -0.583 0.000 1.166 387 D CA -1.416 52.394 54.000 -0.316 0.000 0.881 387 D CB 1.311 42.001 40.800 -0.184 0.000 1.164 387 D HN 0.351 nan 8.370 nan 0.000 0.467 388 P HA 0.024 nan 4.420 nan 0.000 0.253 388 P C 1.079 178.047 177.300 -0.554 0.000 1.260 388 P CA 0.052 62.477 63.100 -1.127 0.000 0.800 388 P CB 0.372 31.274 31.700 -1.329 0.000 1.162 389 T N -0.074 114.277 114.554 -0.338 0.000 2.652 389 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 389 T C 1.740 176.365 174.700 -0.126 0.000 1.039 389 T CA 2.365 64.362 62.100 -0.171 0.000 1.153 389 T CB -0.962 67.852 68.868 -0.090 0.000 0.863 389 T HN 0.210 nan 8.240 nan 0.000 0.428 390 T N 2.239 116.720 114.554 -0.122 0.000 2.643 390 T HA -0.063 4.286 4.350 -0.002 0.000 0.264 390 T C -0.501 174.138 174.700 -0.101 0.000 1.045 390 T CA 1.245 63.298 62.100 -0.078 0.000 1.155 390 T CB -1.376 67.483 68.868 -0.016 0.000 0.863 390 T HN 0.309 nan 8.240 nan 0.000 0.420 391 P HA -0.077 nan 4.420 nan 0.000 0.218 391 P C 1.478 178.785 177.300 0.012 0.000 1.154 391 P CA 1.124 64.190 63.100 -0.056 0.000 0.872 391 P CB -0.236 31.366 31.700 -0.162 0.000 0.790 392 L N -1.900 119.286 121.223 -0.061 0.000 2.156 392 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 392 L C 2.460 179.356 176.870 0.043 0.000 1.095 392 L CA 1.201 56.038 54.840 -0.005 0.000 0.770 392 L CB -1.002 41.014 42.059 -0.072 0.000 0.914 392 L HN -0.059 nan 8.230 nan 0.000 0.439 393 A N 0.272 123.106 122.820 0.023 0.000 1.898 393 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 393 A C 2.389 180.034 177.584 0.102 0.000 1.181 393 A CA 1.344 53.417 52.037 0.060 0.000 0.620 393 A CB -0.371 18.636 19.000 0.013 0.000 0.819 393 A HN 0.271 nan 8.150 nan 0.000 0.442 394 R N -0.557 119.975 120.500 0.053 0.000 2.066 394 R HA -0.036 4.303 4.340 -0.002 0.000 0.232 394 R C 2.526 178.974 176.300 0.247 0.000 1.131 394 R CA 1.228 57.379 56.100 0.086 0.000 0.955 394 R CB -0.492 29.806 30.300 -0.003 0.000 0.851 394 R HN 0.493 nan 8.270 nan 0.000 0.432 395 A N 1.154 124.146 122.820 0.286 0.000 1.917 395 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 395 A C 2.346 180.174 177.584 0.406 0.000 1.182 395 A CA 1.980 54.304 52.037 0.478 0.000 0.633 395 A CB -0.817 18.483 19.000 0.500 0.000 0.819 395 A HN 0.446 nan 8.150 nan 0.000 0.448 396 A N -1.627 121.336 122.820 0.237 0.000 1.902 396 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 396 A C 2.096 179.799 177.584 0.199 0.000 1.181 396 A CA 1.368 53.505 52.037 0.166 0.000 0.623 396 A CB -0.815 18.259 19.000 0.123 0.000 0.818 396 A HN 0.840 nan 8.150 nan 0.000 0.443 397 W N 1.002 122.351 121.300 0.081 0.000 2.355 397 W HA -0.142 4.517 4.660 -0.002 0.000 0.309 397 W C 1.703 178.281 176.519 0.099 0.000 1.206 397 W CA 1.920 59.300 57.345 0.058 0.000 1.284 397 W CB -0.308 29.167 29.460 0.024 0.000 1.145 397 W HN 0.555 nan 8.180 nan 0.000 0.502 398 E N -0.765 119.710 120.200 0.458 0.000 2.268 398 E HA -0.142 4.206 4.350 -0.002 0.000 0.195 398 E C 1.929 178.750 176.600 0.368 0.000 0.995 398 E CA 1.540 58.196 56.400 0.426 0.000 0.836 398 E CB -0.241 29.756 29.700 0.494 0.000 0.763 398 E HN 0.072 nan 8.360 nan 0.000 0.491 399 T N 0.208 114.961 114.554 0.332 0.000 2.881 399 T HA -0.107 4.241 4.350 -0.002 0.000 0.270 399 T C 1.685 176.407 174.700 0.036 0.000 1.068 399 T CA 1.292 63.514 62.100 0.204 0.000 1.131 399 T CB 0.049 69.033 68.868 0.194 0.000 0.871 399 T HN 0.249 nan 8.240 nan 0.000 0.479 400 A N -0.183 122.610 122.820 -0.045 0.000 2.211 400 A HA 0.356 4.674 4.320 -0.002 0.000 0.208 400 A C 0.944 178.402 177.584 -0.210 0.000 1.250 400 A CA -0.147 51.794 52.037 -0.159 0.000 0.935 400 A CB 0.618 19.478 19.000 -0.233 0.000 0.982 400 A HN 0.081 nan 8.150 nan 0.000 0.490 401 R N 0.561 120.968 120.500 -0.156 0.000 2.534 401 R HA 0.376 4.715 4.340 -0.002 0.000 0.301 401 R C -1.493 174.822 176.300 0.026 0.000 0.961 401 R CA -0.504 55.540 56.100 -0.093 0.000 0.871 401 R CB 0.812 31.116 30.300 0.007 0.000 1.170 401 R HN 0.534 nan 8.270 nan 0.000 0.446 402 H N 0.876 120.012 119.070 0.110 0.000 2.848 402 H HA 0.105 4.659 4.556 -0.002 0.000 0.317 402 H C 0.543 175.942 175.328 0.118 0.000 1.046 402 H CA 0.506 56.621 56.048 0.111 0.000 1.470 402 H CB 0.765 30.567 29.762 0.066 0.000 1.483 402 H HN 0.513 nan 8.280 nan 0.000 0.548 403 T N 0.388 115.089 114.554 0.246 0.000 2.932 403 T HA 0.235 4.583 4.350 -0.002 0.000 0.289 403 T C -1.721 173.011 174.700 0.053 0.000 1.039 403 T CA -2.098 60.087 62.100 0.141 0.000 1.024 403 T CB 1.760 70.708 68.868 0.134 0.000 1.090 403 T HN 0.281 nan 8.240 nan 0.000 0.496 404 P HA 0.144 nan 4.420 nan 0.000 0.219 404 P C -0.157 177.116 177.300 -0.045 0.000 1.150 404 P CA 0.257 63.322 63.100 -0.059 0.000 0.814 404 P CB 0.173 31.827 31.700 -0.077 0.000 0.787 405 V N 1.493 121.381 119.914 -0.043 0.000 2.409 405 V HA 0.214 4.332 4.120 -0.002 0.000 0.291 405 V C -0.239 175.805 176.094 -0.083 0.000 1.020 405 V CA -0.818 61.443 62.300 -0.066 0.000 0.848 405 V CB 1.494 33.276 31.823 -0.068 0.000 0.990 405 V HN 0.004 nan 8.190 nan 0.000 0.430 406 N N 3.245 121.848 118.700 -0.161 0.000 2.521 406 N HA 0.062 4.801 4.740 -0.002 0.000 0.236 406 N C 1.355 176.645 175.510 -0.367 0.000 1.067 406 N CA 0.204 53.080 53.050 -0.290 0.000 0.939 406 N CB 1.685 39.850 38.487 -0.536 0.000 1.201 406 N HN 0.818 nan 8.380 nan 0.000 0.511 407 S N 2.699 118.300 115.700 -0.165 0.000 2.382 407 S HA -0.113 4.355 4.470 -0.002 0.000 0.228 407 S C 1.889 176.449 174.600 -0.067 0.000 1.027 407 S CA 0.254 58.403 58.200 -0.086 0.000 0.991 407 S CB -0.409 62.789 63.200 -0.004 0.000 0.823 407 S HN 0.790 nan 8.310 nan 0.000 0.469 408 W N 1.230 122.459 121.300 -0.118 0.000 2.342 408 W HA -0.095 4.564 4.660 -0.002 0.000 0.297 408 W C 1.705 178.160 176.519 -0.106 0.000 1.213 408 W CA 0.585 57.830 57.345 -0.167 0.000 1.251 408 W CB -1.069 27.969 29.460 -0.704 0.000 1.136 408 W HN 0.359 nan 8.180 nan 0.000 0.526 409 L N 2.825 123.458 121.223 -0.985 0.000 2.027 409 L HA 0.126 4.464 4.340 -0.002 0.000 0.206 409 L C 2.741 179.427 176.870 -0.305 0.000 1.074 409 L CA 2.807 57.095 54.840 -0.920 0.000 0.745 409 L CB -1.473 39.811 42.059 -1.291 0.000 0.898 409 L HN 0.071 nan 8.230 nan 0.000 0.433 410 G N -0.693 107.959 108.800 -0.247 0.000 2.418 410 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.217 410 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.217 410 G C 1.488 176.425 174.900 0.061 0.000 1.158 410 G CA 0.787 45.835 45.100 -0.087 0.000 0.771 410 G HN 0.436 nan 8.290 nan 0.000 0.545 411 N N 0.639 119.425 118.700 0.144 0.000 2.104 411 N HA -0.052 4.687 4.740 -0.002 0.000 0.190 411 N C 2.250 177.936 175.510 0.293 0.000 1.024 411 N CA 0.786 54.043 53.050 0.346 0.000 0.853 411 N CB -0.234 38.502 38.487 0.415 0.000 1.008 411 N HN 0.357 nan 8.380 nan 0.000 0.424 412 I N 0.824 121.521 120.570 0.212 0.000 2.226 412 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 412 I C 1.981 178.173 176.117 0.125 0.000 1.100 412 I CA 0.868 62.273 61.300 0.175 0.000 1.374 412 I CB -0.190 37.975 38.000 0.275 0.000 1.057 412 I HN 0.043 nan 8.210 nan 0.000 0.413 413 I N -0.054 120.597 120.570 0.136 0.000 2.113 413 I HA -0.325 3.844 4.170 -0.002 0.000 0.238 413 I C 2.561 178.814 176.117 0.226 0.000 1.070 413 I CA 1.381 62.793 61.300 0.186 0.000 1.332 413 I CB -0.309 37.800 38.000 0.181 0.000 1.044 413 I HN 0.197 nan 8.210 nan 0.000 0.402 414 M N -0.638 119.027 119.600 0.109 0.000 2.175 414 M HA -0.142 4.336 4.480 -0.002 0.000 0.264 414 M C 1.341 177.472 176.300 -0.283 0.000 1.063 414 M CA 1.836 57.090 55.300 -0.078 0.000 1.119 414 M CB -0.899 31.564 32.600 -0.228 0.000 1.377 414 M HN 0.223 nan 8.290 nan 0.000 0.415 415 Y N -0.605 119.700 120.300 0.007 0.000 2.720 415 Y HA 0.472 5.021 4.550 -0.002 0.000 0.277 415 Y C 1.843 177.496 175.900 -0.411 0.000 1.144 415 Y CA -0.165 57.820 58.100 -0.193 0.000 1.221 415 Y CB -0.904 37.389 38.460 -0.277 0.000 1.163 415 Y HN 0.168 nan 8.280 nan 0.000 0.537 416 A N 1.113 123.747 122.820 -0.311 0.000 1.927 416 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 416 A C -0.365 176.954 177.584 -0.441 0.000 1.185 416 A CA 1.816 53.625 52.037 -0.380 0.000 0.639 416 A CB -1.445 17.313 19.000 -0.405 0.000 0.820 416 A HN 0.295 nan 8.150 nan 0.000 0.451 417 P HA 0.014 nan 4.420 nan 0.000 0.233 417 P C 0.601 177.657 177.300 -0.408 0.000 1.167 417 P CA 1.231 64.083 63.100 -0.412 0.000 0.770 417 P CB -0.407 31.084 31.700 -0.347 0.000 0.837 418 T N -2.644 111.650 114.554 -0.434 0.000 2.898 418 T HA 0.101 4.449 4.350 -0.002 0.000 0.301 418 T C 1.132 175.395 174.700 -0.730 0.000 1.049 418 T CA -0.644 61.118 62.100 -0.564 0.000 1.095 418 T CB 0.589 68.893 68.868 -0.940 0.000 0.976 418 T HN -0.199 nan 8.240 nan 0.000 0.539 419 L N 2.078 122.747 121.223 -0.923 0.000 2.042 419 L HA -0.013 4.325 4.340 -0.002 0.000 0.210 419 L C 2.360 178.920 176.870 -0.517 0.000 1.076 419 L CA 1.757 56.067 54.840 -0.882 0.000 0.749 419 L CB -0.978 40.487 42.059 -0.989 0.000 0.893 419 L HN 0.933 nan 8.230 nan 0.000 0.432 420 W N -1.126 119.972 121.300 -0.336 0.000 2.453 420 W HA 0.101 4.760 4.660 -0.002 0.000 0.289 420 W C 1.985 178.378 176.519 -0.210 0.000 1.215 420 W CA 0.701 57.888 57.345 -0.263 0.000 1.297 420 W CB -1.273 28.059 29.460 -0.212 0.000 1.113 420 W HN 0.284 nan 8.180 nan 0.000 0.551 421 A N 1.911 124.313 122.820 -0.697 0.000 1.930 421 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 421 A C 2.243 179.699 177.584 -0.214 0.000 1.175 421 A CA 1.714 53.503 52.037 -0.414 0.000 0.627 421 A CB -0.759 17.869 19.000 -0.619 0.000 0.815 421 A HN 0.304 nan 8.150 nan 0.000 0.443 422 R N -1.108 119.171 120.500 -0.369 0.000 2.057 422 R HA 0.041 4.380 4.340 -0.002 0.000 0.229 422 R C 2.297 178.415 176.300 -0.304 0.000 1.136 422 R CA 1.704 57.586 56.100 -0.364 0.000 0.952 422 R CB -0.329 29.592 30.300 -0.631 0.000 0.848 422 R HN 0.501 nan 8.270 nan 0.000 0.430 423 M N -0.315 119.016 119.600 -0.449 0.000 2.236 423 M HA -0.033 4.445 4.480 -0.002 0.000 0.266 423 M C 1.970 178.249 176.300 -0.037 0.000 1.070 423 M CA 1.521 56.673 55.300 -0.246 0.000 1.137 423 M CB 0.069 32.500 32.600 -0.282 0.000 1.378 423 M HN 0.119 nan 8.290 nan 0.000 0.426 424 I N -0.589 119.801 120.570 -0.301 0.000 2.681 424 I HA -0.118 4.051 4.170 -0.002 0.000 0.247 424 I C 2.081 178.032 176.117 -0.277 0.000 1.091 424 I CA 0.465 61.315 61.300 -0.749 0.000 1.442 424 I CB -0.203 37.286 38.000 -0.852 0.000 1.219 424 I HN 0.124 nan 8.210 nan 0.000 0.451 425 L N 0.083 121.326 121.223 0.033 0.000 2.056 425 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 425 L C 2.626 179.765 176.870 0.448 0.000 1.078 425 L CA 1.512 56.544 54.840 0.320 0.000 0.749 425 L CB -0.399 41.910 42.059 0.417 0.000 0.901 425 L HN 0.279 nan 8.230 nan 0.000 0.433 426 M N -0.999 118.845 119.600 0.406 0.000 2.099 426 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 426 M C 2.330 179.121 176.300 0.818 0.000 1.067 426 M CA 1.872 57.536 55.300 0.607 0.000 1.124 426 M CB -0.549 32.262 32.600 0.351 0.000 1.353 426 M HN 0.225 nan 8.290 nan 0.000 0.410 427 T N -1.242 113.753 114.554 0.736 0.000 2.674 427 T HA -0.219 4.130 4.350 -0.002 0.000 0.265 427 T C 1.652 176.638 174.700 0.477 0.000 1.039 427 T CA 1.878 64.388 62.100 0.683 0.000 1.150 427 T CB -0.513 68.808 68.868 0.755 0.000 0.864 427 T HN 0.457 nan 8.240 nan 0.000 0.427 428 H N 0.363 119.591 119.070 0.263 0.000 2.293 428 H HA -0.015 4.539 4.556 -0.002 0.000 0.300 428 H C 1.811 176.995 175.328 -0.240 0.000 1.082 428 H CA 1.652 57.711 56.048 0.018 0.000 1.308 428 H CB -0.497 29.128 29.762 -0.227 0.000 1.375 428 H HN 0.332 nan 8.280 nan 0.000 0.495 429 F N -0.957 118.926 119.950 -0.112 0.000 2.206 429 F HA -0.024 4.501 4.527 -0.002 0.000 0.298 429 F C 2.083 177.651 175.800 -0.386 0.000 1.090 429 F CA 0.691 58.376 58.000 -0.525 0.000 1.323 429 F CB -0.649 37.626 39.000 -1.209 0.000 1.028 429 F HN 0.146 nan 8.300 nan 0.000 0.492 430 F N -0.531 119.496 119.950 0.130 0.000 2.171 430 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 430 F C 2.753 178.574 175.800 0.036 0.000 1.090 430 F CA 1.558 59.652 58.000 0.157 0.000 1.293 430 F CB -0.885 38.312 39.000 0.328 0.000 1.013 430 F HN -0.092 nan 8.300 nan 0.000 0.486 431 S N 0.465 116.231 115.700 0.111 0.000 2.356 431 S HA -0.191 4.277 4.470 -0.002 0.000 0.223 431 S C 2.142 176.697 174.600 -0.076 0.000 1.032 431 S CA 1.513 59.707 58.200 -0.010 0.000 1.005 431 S CB -0.482 62.689 63.200 -0.049 0.000 0.867 431 S HN 0.316 nan 8.310 nan 0.000 0.449 432 I N 1.288 121.748 120.570 -0.183 0.000 2.163 432 I HA -0.204 3.964 4.170 -0.002 0.000 0.243 432 I C 2.227 178.305 176.117 -0.065 0.000 1.085 432 I CA 1.249 62.444 61.300 -0.174 0.000 1.347 432 I CB -0.399 37.424 38.000 -0.295 0.000 1.044 432 I HN 0.320 nan 8.210 nan 0.000 0.408 433 L N 0.001 121.194 121.223 -0.051 0.000 2.083 433 L HA -0.227 4.111 4.340 -0.002 0.000 0.209 433 L C 2.537 179.433 176.870 0.044 0.000 1.083 433 L CA 1.223 56.066 54.840 0.006 0.000 0.752 433 L CB -0.555 41.488 42.059 -0.026 0.000 0.899 433 L HN 0.271 nan 8.230 nan 0.000 0.433 434 L N -0.215 121.044 121.223 0.060 0.000 2.017 434 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 434 L C 2.894 179.781 176.870 0.029 0.000 1.073 434 L CA 1.310 56.189 54.840 0.065 0.000 0.745 434 L CB -0.624 41.473 42.059 0.064 0.000 0.894 434 L HN 0.243 nan 8.230 nan 0.000 0.432 435 A N -1.070 121.752 122.820 0.005 0.000 1.978 435 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 435 A C 2.032 179.619 177.584 0.006 0.000 1.170 435 A CA 1.478 53.511 52.037 -0.007 0.000 0.636 435 A CB -0.251 18.731 19.000 -0.030 0.000 0.810 435 A HN 0.459 nan 8.150 nan 0.000 0.448 436 Q N -0.652 119.158 119.800 0.017 0.000 2.282 436 Q HA 0.085 4.423 4.340 -0.002 0.000 0.206 436 Q C -0.576 175.447 176.000 0.037 0.000 0.878 436 Q CA 0.310 56.131 55.803 0.030 0.000 0.944 436 Q CB 0.163 28.927 28.738 0.044 0.000 1.100 436 Q HN 0.773 nan 8.270 nan 0.000 0.509 437 E N 0.643 120.866 120.200 0.039 0.000 2.297 437 E HA -0.251 4.098 4.350 -0.002 0.000 0.228 437 E C -0.223 176.409 176.600 0.053 0.000 1.213 437 E CA 0.379 56.806 56.400 0.045 0.000 0.712 437 E CB -1.445 28.277 29.700 0.036 0.000 1.202 437 E HN 0.497 nan 8.360 nan 0.000 0.376 438 Q N -0.310 119.526 119.800 0.061 0.000 2.135 438 Q HA 0.125 4.463 4.340 -0.002 0.000 0.222 438 Q C 1.330 177.379 176.000 0.081 0.000 0.808 438 Q CA -0.473 55.371 55.803 0.067 0.000 1.049 438 Q CB 0.441 29.222 28.738 0.071 0.000 1.168 438 Q HN 0.131 nan 8.270 nan 0.000 0.483 439 L N 1.725 123.004 121.223 0.094 0.000 2.079 439 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 439 L C 2.300 179.243 176.870 0.122 0.000 1.081 439 L CA 1.908 56.824 54.840 0.126 0.000 0.752 439 L CB -0.369 41.791 42.059 0.169 0.000 0.896 439 L HN 0.385 nan 8.230 nan 0.000 0.433 440 E N -0.502 119.757 120.200 0.097 0.000 2.479 440 E HA -0.079 4.270 4.350 -0.002 0.000 0.193 440 E C 0.775 177.418 176.600 0.073 0.000 1.049 440 E CA -0.082 56.369 56.400 0.085 0.000 0.870 440 E CB -0.180 29.562 29.700 0.072 0.000 0.944 440 E HN 0.299 nan 8.360 nan 0.000 0.492 441 K N 1.743 122.185 120.400 0.071 0.000 2.312 441 K HA 0.352 4.671 4.320 -0.002 0.000 0.287 441 K C -0.467 176.171 176.600 0.063 0.000 1.062 441 K CA -0.135 56.187 56.287 0.059 0.000 0.934 441 K CB 0.796 33.327 32.500 0.051 0.000 1.027 441 K HN 0.053 nan 8.250 nan 0.000 0.478 442 A N 5.466 128.319 122.820 0.055 0.000 2.477 442 A HA 0.298 4.617 4.320 -0.002 0.000 0.246 442 A C -0.443 177.164 177.584 0.039 0.000 1.078 442 A CA -0.139 51.930 52.037 0.053 0.000 0.770 442 A CB 0.093 19.130 19.000 0.061 0.000 1.011 442 A HN 0.768 nan 8.150 nan 0.000 0.494 443 L N 2.073 123.305 121.223 0.016 0.000 2.370 443 L HA 0.390 4.728 4.340 -0.002 0.000 0.266 443 L C -0.869 175.978 176.870 -0.039 0.000 1.002 443 L CA -1.084 53.744 54.840 -0.019 0.000 0.818 443 L CB 2.111 44.134 42.059 -0.061 0.000 1.325 443 L HN 0.585 nan 8.230 nan 0.000 0.418 444 D N 1.186 121.569 120.400 -0.028 0.000 2.255 444 D HA 0.485 5.124 4.640 -0.002 0.000 0.249 444 D C -0.402 175.840 176.300 -0.097 0.000 1.078 444 D CA -0.011 53.982 54.000 -0.012 0.000 0.896 444 D CB 1.552 42.374 40.800 0.037 0.000 1.194 444 D HN 0.607 nan 8.370 nan 0.000 0.429 445 C N 0.100 119.346 119.300 -0.090 0.000 3.323 445 C HA 0.671 5.130 4.460 -0.002 0.000 0.324 445 C C -1.065 173.883 174.990 -0.070 0.000 1.428 445 C CA -0.884 58.054 59.018 -0.134 0.000 1.368 445 C CB 1.344 28.951 27.740 -0.222 0.000 1.731 445 C HN 0.503 nan 8.230 nan 0.000 0.455 446 Q N 0.469 120.227 119.800 -0.070 0.000 2.337 446 Q HA 0.761 5.099 4.340 -0.002 0.000 0.266 446 Q C -1.381 174.598 176.000 -0.034 0.000 1.023 446 Q CA -0.362 55.424 55.803 -0.029 0.000 0.829 446 Q CB 2.392 31.116 28.738 -0.023 0.000 1.306 446 Q HN 0.713 nan 8.270 nan 0.000 0.449 447 I N 2.582 123.150 120.570 -0.004 0.000 2.468 447 I HA 0.184 4.352 4.170 -0.002 0.000 0.285 447 I C -1.041 175.116 176.117 0.066 0.000 1.039 447 I CA -0.763 60.463 61.300 -0.123 0.000 1.074 447 I CB 1.110 38.786 38.000 -0.540 0.000 1.228 447 I HN 0.623 nan 8.210 nan 0.000 0.436 448 Y N 5.067 125.433 120.300 0.109 0.000 3.491 448 Y HA -0.259 4.290 4.550 -0.002 0.000 0.215 448 Y C 1.513 177.389 175.900 -0.039 0.000 1.219 448 Y CA 1.111 59.251 58.100 0.067 0.000 1.485 448 Y CB -2.002 36.508 38.460 0.084 0.000 1.450 448 Y HN 0.993 nan 8.280 nan 0.000 0.603 449 G N -2.169 106.718 108.800 0.144 0.000 2.253 449 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.251 449 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.251 449 G C 0.454 175.364 174.900 0.017 0.000 0.998 449 G CA 0.208 45.346 45.100 0.064 0.000 0.621 449 G HN 1.567 nan 8.290 nan 0.000 0.524 450 A N -0.515 122.313 122.820 0.015 0.000 2.304 450 A HA 0.651 4.969 4.320 -0.002 0.000 0.301 450 A C 0.526 177.872 177.584 -0.397 0.000 1.132 450 A CA 0.339 52.208 52.037 -0.280 0.000 0.819 450 A CB 0.884 19.613 19.000 -0.452 0.000 1.094 450 A HN 0.975 nan 8.150 nan 0.000 0.492 451 C N 1.466 120.450 119.300 -0.526 0.000 2.330 451 C HA 0.668 5.127 4.460 -0.002 0.000 0.344 451 C C -0.701 173.866 174.990 -0.704 0.000 1.273 451 C CA -0.112 58.690 59.018 -0.359 0.000 1.879 451 C CB -1.190 26.512 27.740 -0.064 0.000 2.376 451 C HN 0.698 nan 8.230 nan 0.000 0.534 452 Y N 0.798 120.924 120.300 -0.289 0.000 2.477 452 Y HA 0.414 4.962 4.550 -0.002 0.000 0.347 452 Y C 0.397 176.194 175.900 -0.172 0.000 0.981 452 Y CA -0.461 57.428 58.100 -0.352 0.000 1.033 452 Y CB 1.442 39.638 38.460 -0.441 0.000 1.245 452 Y HN 0.515 nan 8.280 nan 0.000 0.455 453 S N 3.418 119.132 115.700 0.023 0.000 2.438 453 S HA 0.636 5.105 4.470 -0.002 0.000 0.293 453 S C -0.670 173.978 174.600 0.081 0.000 1.141 453 S CA -0.396 57.854 58.200 0.084 0.000 1.080 453 S CB -0.237 63.046 63.200 0.137 0.000 0.978 453 S HN 0.442 nan 8.310 nan 0.000 0.479 454 I N 3.343 123.945 120.570 0.052 0.000 2.498 454 I HA 0.293 4.461 4.170 -0.002 0.000 0.290 454 I C -0.182 175.966 176.117 0.052 0.000 1.032 454 I CA -0.568 60.771 61.300 0.066 0.000 1.073 454 I CB 2.078 40.110 38.000 0.053 0.000 1.251 454 I HN 0.482 nan 8.210 nan 0.000 0.426 455 E N 7.210 127.457 120.200 0.078 0.000 2.259 455 E HA 0.152 4.500 4.350 -0.002 0.000 0.281 455 E C -1.787 174.885 176.600 0.119 0.000 1.037 455 E CA -1.534 54.919 56.400 0.088 0.000 0.854 455 E CB 1.011 30.765 29.700 0.089 0.000 1.051 455 E HN 0.326 nan 8.360 nan 0.000 0.409 456 P HA -0.152 nan 4.420 nan 0.000 0.221 456 P C 0.903 178.404 177.300 0.336 0.000 1.145 456 P CA 0.962 64.180 63.100 0.198 0.000 0.795 456 P CB 0.226 31.986 31.700 0.101 0.000 0.775 457 L N -0.861 120.520 121.223 0.263 0.000 2.362 457 L HA -0.109 4.229 4.340 -0.002 0.000 0.219 457 L C 1.267 178.245 176.870 0.180 0.000 1.134 457 L CA 1.135 56.128 54.840 0.255 0.000 0.807 457 L CB -0.554 41.613 42.059 0.181 0.000 0.927 457 L HN -0.044 nan 8.230 nan 0.000 0.447 458 D N -0.521 119.971 120.400 0.153 0.000 2.339 458 D HA 0.027 4.665 4.640 -0.002 0.000 0.217 458 D C 2.209 178.579 176.300 0.115 0.000 1.050 458 D CA 0.220 54.279 54.000 0.099 0.000 0.856 458 D CB 0.342 41.184 40.800 0.071 0.000 0.922 458 D HN 0.258 nan 8.370 nan 0.000 0.518 459 L N 1.085 122.426 121.223 0.198 0.000 2.013 459 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 459 L C -0.446 176.537 176.870 0.189 0.000 1.073 459 L CA 1.731 56.708 54.840 0.228 0.000 0.753 459 L CB -1.494 40.791 42.059 0.376 0.000 0.890 459 L HN 0.068 nan 8.230 nan 0.000 0.432 460 P HA -0.189 nan 4.420 nan 0.000 0.215 460 P C 1.389 178.748 177.300 0.098 0.000 1.157 460 P CA 1.256 64.408 63.100 0.086 0.000 0.868 460 P CB 0.042 31.631 31.700 -0.185 0.000 0.788 461 Q N -0.644 119.151 119.800 -0.008 0.000 2.020 461 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 461 Q C 2.231 178.210 176.000 -0.037 0.000 0.982 461 Q CA 1.452 57.230 55.803 -0.042 0.000 0.838 461 Q CB -1.119 27.583 28.738 -0.061 0.000 0.899 461 Q HN 0.238 nan 8.270 nan 0.000 0.423 462 I N -0.045 120.505 120.570 -0.033 0.000 2.163 462 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 462 I C 2.006 178.101 176.117 -0.037 0.000 1.085 462 I CA 1.167 62.400 61.300 -0.112 0.000 1.347 462 I CB -0.265 37.694 38.000 -0.069 0.000 1.044 462 I HN 0.197 nan 8.210 nan 0.000 0.408 463 I N 0.345 120.969 120.570 0.090 0.000 2.226 463 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 463 I C 2.631 178.752 176.117 0.006 0.000 1.100 463 I CA 1.445 62.820 61.300 0.125 0.000 1.374 463 I CB -0.454 37.616 38.000 0.117 0.000 1.057 463 I HN 0.294 nan 8.210 nan 0.000 0.413 464 E N 1.139 121.359 120.200 0.033 0.000 2.085 464 E HA -0.309 4.039 4.350 -0.002 0.000 0.194 464 E C 2.303 178.874 176.600 -0.048 0.000 0.994 464 E CA 1.377 57.777 56.400 -0.001 0.000 0.801 464 E CB 0.057 29.816 29.700 0.097 0.000 0.743 464 E HN 0.197 nan 8.360 nan 0.000 0.453 465 R N 0.304 120.758 120.500 -0.076 0.000 2.075 465 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 465 R C 2.354 178.568 176.300 -0.143 0.000 1.126 465 R CA 1.313 57.339 56.100 -0.122 0.000 0.963 465 R CB -0.245 29.943 30.300 -0.186 0.000 0.858 465 R HN 0.247 nan 8.270 nan 0.000 0.435 466 L N -1.330 119.785 121.223 -0.179 0.000 2.162 466 L HA -0.041 4.297 4.340 -0.002 0.000 0.205 466 L C 1.585 178.180 176.870 -0.457 0.000 1.086 466 L CA 1.013 55.669 54.840 -0.308 0.000 0.778 466 L CB -0.360 41.464 42.059 -0.392 0.000 0.928 466 L HN 0.382 nan 8.230 nan 0.000 0.446 467 H N -0.712 118.284 119.070 -0.124 0.000 2.986 467 H HA 0.296 4.850 4.556 -0.002 0.000 0.267 467 H C 0.968 176.203 175.328 -0.155 0.000 1.072 467 H CA 0.642 56.601 56.048 -0.148 0.000 1.202 467 H CB 0.993 30.639 29.762 -0.193 0.000 1.535 467 H HN 0.296 nan 8.280 nan 0.000 0.522 468 G N 1.288 110.056 108.800 -0.053 0.000 2.814 468 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.677 468 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.677 468 G C 0.687 175.519 174.900 -0.113 0.000 1.429 468 G CA -0.150 44.917 45.100 -0.054 0.000 0.868 468 G HN 0.243 nan 8.290 nan 0.000 0.553 469 L N 1.063 122.280 121.223 -0.011 0.000 2.265 469 L HA -0.092 4.247 4.340 -0.002 0.000 0.215 469 L C 3.164 180.047 176.870 0.022 0.000 1.117 469 L CA 2.003 56.899 54.840 0.092 0.000 0.782 469 L CB -0.513 41.679 42.059 0.223 0.000 0.914 469 L HN 0.892 nan 8.230 nan 0.000 0.441 470 S N 0.079 115.758 115.700 -0.035 0.000 2.442 470 S HA -0.169 4.299 4.470 -0.002 0.000 0.236 470 S C 2.094 176.612 174.600 -0.136 0.000 1.007 470 S CA 0.800 58.971 58.200 -0.047 0.000 0.965 470 S CB -0.393 62.778 63.200 -0.048 0.000 0.773 470 S HN 0.375 nan 8.310 nan 0.000 0.504 471 A N 0.537 123.179 122.820 -0.296 0.000 2.125 471 A HA 0.178 4.497 4.320 -0.002 0.000 0.219 471 A C 1.382 178.780 177.584 -0.310 0.000 1.156 471 A CA 0.837 52.633 52.037 -0.403 0.000 0.671 471 A CB -0.810 17.852 19.000 -0.563 0.000 0.794 471 A HN 0.590 nan 8.150 nan 0.000 0.459 472 F N -1.017 118.946 119.950 0.022 0.000 2.727 472 F HA 0.222 4.747 4.527 -0.002 0.000 0.302 472 F C 1.705 177.555 175.800 0.083 0.000 1.097 472 F CA 0.366 58.409 58.000 0.072 0.000 1.330 472 F CB 0.143 39.220 39.000 0.128 0.000 1.084 472 F HN 0.072 nan 8.300 nan 0.000 0.578 473 S N -0.543 115.261 115.700 0.174 0.000 2.733 473 S HA 0.314 4.783 4.470 -0.002 0.000 0.247 473 S C 0.487 175.146 174.600 0.098 0.000 1.043 473 S CA -0.276 58.013 58.200 0.150 0.000 1.066 473 S CB 0.383 63.660 63.200 0.130 0.000 1.045 473 S HN -0.002 nan 8.310 nan 0.000 0.586 474 L N 3.409 124.610 121.223 -0.037 0.000 2.456 474 L HA 0.322 4.660 4.340 -0.002 0.000 0.272 474 L C 0.425 177.164 176.870 -0.219 0.000 1.189 474 L CA 0.304 54.996 54.840 -0.247 0.000 0.846 474 L CB 0.109 41.900 42.059 -0.447 0.000 1.111 474 L HN 0.519 nan 8.230 nan 0.000 0.475 475 H N -1.502 117.317 119.070 -0.419 0.000 2.918 475 H HA 0.344 4.899 4.556 -0.002 0.000 0.303 475 H C -0.361 174.769 175.328 -0.331 0.000 1.380 475 H CA -0.851 55.014 56.048 -0.306 0.000 1.134 475 H CB 0.980 30.702 29.762 -0.066 0.000 1.842 475 H HN 0.380 nan 8.280 nan 0.000 0.533 476 S N -0.259 115.435 115.700 -0.011 0.000 3.572 476 S HA -0.227 4.242 4.470 -0.002 0.000 0.394 476 S C -0.656 173.933 174.600 -0.018 0.000 0.923 476 S CA 0.512 58.743 58.200 0.051 0.000 1.291 476 S CB -2.341 60.883 63.200 0.040 0.000 0.914 476 S HN 0.517 nan 8.310 nan 0.000 0.545 477 Y N 1.601 121.943 120.300 0.070 0.000 2.330 477 Y HA 0.315 4.864 4.550 -0.002 0.000 0.341 477 Y C 1.371 177.326 175.900 0.091 0.000 1.278 477 Y CA 0.338 58.477 58.100 0.064 0.000 1.453 477 Y CB 0.436 38.925 38.460 0.049 0.000 1.342 477 Y HN 0.516 nan 8.280 nan 0.000 0.590 478 S N 1.306 117.170 115.700 0.274 0.000 2.592 478 S HA 0.160 4.628 4.470 -0.002 0.000 0.271 478 S C -2.047 172.642 174.600 0.149 0.000 1.326 478 S CA -1.173 57.127 58.200 0.166 0.000 1.024 478 S CB 1.265 64.535 63.200 0.117 0.000 0.921 478 S HN 0.427 nan 8.310 nan 0.000 0.527 479 P HA 0.048 nan 4.420 nan 0.000 0.220 479 P C 1.610 178.954 177.300 0.074 0.000 1.148 479 P CA 1.411 64.564 63.100 0.088 0.000 0.803 479 P CB -0.398 31.343 31.700 0.070 0.000 0.782 480 G N -0.051 108.790 108.800 0.068 0.000 2.408 480 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 480 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 480 G C 1.669 176.602 174.900 0.055 0.000 1.150 480 G CA 0.620 45.750 45.100 0.051 0.000 0.776 480 G HN 0.236 nan 8.290 nan 0.000 0.542 481 E N 0.879 121.129 120.200 0.083 0.000 2.028 481 E HA -0.043 4.305 4.350 -0.002 0.000 0.191 481 E C 2.456 179.102 176.600 0.077 0.000 0.988 481 E CA 0.776 57.236 56.400 0.100 0.000 0.799 481 E CB -0.463 29.343 29.700 0.178 0.000 0.755 481 E HN 0.461 nan 8.360 nan 0.000 0.447 482 I N 0.772 121.393 120.570 0.086 0.000 2.151 482 I HA -0.337 3.832 4.170 -0.002 0.000 0.243 482 I C 2.204 178.350 176.117 0.049 0.000 1.080 482 I CA 1.629 62.968 61.300 0.064 0.000 1.339 482 I CB -0.468 37.586 38.000 0.091 0.000 1.039 482 I HN 0.220 nan 8.210 nan 0.000 0.409 483 N N 0.162 118.892 118.700 0.049 0.000 2.120 483 N HA -0.223 4.516 4.740 -0.002 0.000 0.188 483 N C 2.037 177.559 175.510 0.020 0.000 1.024 483 N CA 0.862 53.933 53.050 0.036 0.000 0.852 483 N CB -0.101 38.407 38.487 0.035 0.000 1.003 483 N HN 0.289 nan 8.380 nan 0.000 0.424 484 R N 1.226 121.734 120.500 0.014 0.000 2.066 484 R HA -0.084 4.254 4.340 -0.002 0.000 0.232 484 R C 1.992 178.272 176.300 -0.034 0.000 1.131 484 R CA 1.038 57.131 56.100 -0.012 0.000 0.955 484 R CB -0.307 29.981 30.300 -0.020 0.000 0.851 484 R HN -0.014 nan 8.270 nan 0.000 0.432 485 V N 1.534 121.434 119.914 -0.024 0.000 2.233 485 V HA -0.298 3.820 4.120 -0.002 0.000 0.247 485 V C 2.580 178.665 176.094 -0.015 0.000 1.050 485 V CA 2.097 64.376 62.300 -0.036 0.000 1.010 485 V CB -1.093 30.737 31.823 0.012 0.000 0.637 485 V HN 0.609 nan 8.190 nan 0.000 0.444 486 A N -0.214 122.614 122.820 0.013 0.000 1.896 486 A HA -0.356 3.963 4.320 -0.002 0.000 0.220 486 A C 2.590 180.185 177.584 0.018 0.000 1.206 486 A CA 3.024 55.078 52.037 0.028 0.000 0.647 486 A CB -1.141 17.881 19.000 0.038 0.000 0.828 486 A HN 0.572 nan 8.150 nan 0.000 0.455 487 S N -1.554 114.152 115.700 0.009 0.000 2.382 487 S HA -0.204 4.265 4.470 -0.002 0.000 0.228 487 S C 2.080 176.678 174.600 -0.003 0.000 1.027 487 S CA 1.641 59.845 58.200 0.007 0.000 0.991 487 S CB -1.058 62.145 63.200 0.005 0.000 0.823 487 S HN 0.826 nan 8.310 nan 0.000 0.469 488 C N 1.489 120.772 119.300 -0.028 0.000 2.432 488 C HA 0.053 4.512 4.460 -0.002 0.000 0.277 488 C C 2.535 177.505 174.990 -0.033 0.000 1.249 488 C CA 0.966 59.956 59.018 -0.048 0.000 1.725 488 C CB -1.757 25.919 27.740 -0.108 0.000 2.028 488 C HN 0.703 nan 8.230 nan 0.000 0.477 489 L N 0.357 121.566 121.223 -0.023 0.000 2.042 489 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 489 L C 2.961 179.819 176.870 -0.019 0.000 1.076 489 L CA 1.898 56.735 54.840 -0.004 0.000 0.749 489 L CB -0.846 41.239 42.059 0.043 0.000 0.893 489 L HN 0.348 nan 8.230 nan 0.000 0.432 490 R N 0.275 120.776 120.500 0.003 0.000 2.096 490 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 490 R C 2.375 178.704 176.300 0.048 0.000 1.127 490 R CA 1.347 57.458 56.100 0.017 0.000 0.968 490 R CB -0.241 30.083 30.300 0.040 0.000 0.861 490 R HN 0.295 nan 8.270 nan 0.000 0.440 491 K N 0.901 121.331 120.400 0.051 0.000 2.057 491 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 491 K C 1.672 178.363 176.600 0.152 0.000 1.049 491 K CA 1.273 57.623 56.287 0.106 0.000 0.931 491 K CB 0.051 32.589 32.500 0.063 0.000 0.714 491 K HN 0.167 nan 8.250 nan 0.000 0.440 492 L N -0.335 120.894 121.223 0.009 0.000 2.529 492 L HA 0.156 4.495 4.340 -0.002 0.000 0.223 492 L C 0.847 177.507 176.870 -0.349 0.000 1.113 492 L CA 0.454 55.273 54.840 -0.035 0.000 0.861 492 L CB 0.235 42.286 42.059 -0.013 0.000 1.012 492 L HN 0.612 nan 8.230 nan 0.000 0.461 493 G N 0.982 109.409 108.800 -0.623 0.000 2.212 493 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.255 493 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.255 493 G C 0.007 174.749 174.900 -0.264 0.000 1.062 493 G CA 0.036 44.663 45.100 -0.787 0.000 0.815 493 G HN 0.089 nan 8.290 nan 0.000 0.497 494 V N 0.745 120.597 119.914 -0.103 0.000 2.583 494 V HA 0.360 4.479 4.120 -0.002 0.000 0.287 494 V C -1.146 175.023 176.094 0.125 0.000 1.051 494 V CA -1.475 60.868 62.300 0.071 0.000 1.010 494 V CB 1.286 33.180 31.823 0.119 0.000 0.988 494 V HN 0.185 nan 8.190 nan 0.000 0.478 495 P HA 0.050 nan 4.420 nan 0.000 0.263 495 P C -2.316 175.112 177.300 0.212 0.000 1.175 495 P CA -0.465 62.680 63.100 0.075 0.000 0.761 495 P CB -0.191 31.401 31.700 -0.180 0.000 0.794 496 P HA 0.002 nan 4.420 nan 0.000 0.271 496 P C 0.887 178.349 177.300 0.269 0.000 1.233 496 P CA 0.070 63.268 63.100 0.163 0.000 0.789 496 P CB 0.769 32.521 31.700 0.087 0.000 0.951 497 L N 0.553 121.935 121.223 0.265 0.000 2.127 497 L HA -0.198 4.141 4.340 -0.002 0.000 0.211 497 L C 2.878 179.929 176.870 0.301 0.000 1.089 497 L CA 1.661 56.699 54.840 0.329 0.000 0.757 497 L CB -0.786 41.396 42.059 0.205 0.000 0.899 497 L HN 0.463 nan 8.230 nan 0.000 0.434 498 R N -0.393 120.223 120.500 0.192 0.000 2.120 498 R HA -0.109 4.229 4.340 -0.002 0.000 0.234 498 R C 1.970 178.354 176.300 0.140 0.000 1.123 498 R CA 1.393 57.585 56.100 0.154 0.000 0.975 498 R CB -1.052 29.300 30.300 0.087 0.000 0.866 498 R HN 0.146 nan 8.270 nan 0.000 0.446 499 V N 0.547 120.499 119.914 0.063 0.000 2.358 499 V HA -0.178 3.940 4.120 -0.002 0.000 0.246 499 V C 1.945 177.995 176.094 -0.072 0.000 1.047 499 V CA 1.730 63.991 62.300 -0.066 0.000 1.035 499 V CB -0.660 31.009 31.823 -0.256 0.000 0.658 499 V HN 0.375 nan 8.190 nan 0.000 0.452 500 W N 0.259 121.662 121.300 0.172 0.000 2.358 500 W HA -0.134 4.524 4.660 -0.002 0.000 0.303 500 W C 2.737 179.449 176.519 0.322 0.000 1.208 500 W CA 1.604 59.084 57.345 0.225 0.000 1.274 500 W CB -0.315 29.274 29.460 0.214 0.000 1.138 500 W HN 0.066 nan 8.180 nan 0.000 0.515 501 R N -0.211 120.609 120.500 0.534 0.000 2.081 501 R HA -0.240 4.099 4.340 -0.002 0.000 0.235 501 R C 2.142 178.581 176.300 0.232 0.000 1.131 501 R CA 2.130 58.514 56.100 0.473 0.000 0.960 501 R CB -0.796 29.762 30.300 0.431 0.000 0.856 501 R HN 0.224 nan 8.270 nan 0.000 0.436 502 H N 0.642 119.766 119.070 0.090 0.000 2.321 502 H HA -0.049 4.506 4.556 -0.002 0.000 0.300 502 H C 1.971 177.280 175.328 -0.032 0.000 1.087 502 H CA 2.296 58.344 56.048 0.000 0.000 1.319 502 H CB 0.005 29.753 29.762 -0.024 0.000 1.379 502 H HN 0.187 nan 8.280 nan 0.000 0.501 503 R N -0.125 120.299 120.500 -0.127 0.000 2.096 503 R HA -0.053 4.285 4.340 -0.002 0.000 0.235 503 R C 2.592 178.809 176.300 -0.138 0.000 1.127 503 R CA 1.019 57.008 56.100 -0.186 0.000 0.968 503 R CB -0.384 29.845 30.300 -0.118 0.000 0.861 503 R HN 0.387 nan 8.270 nan 0.000 0.440 504 A N 1.503 124.312 122.820 -0.020 0.000 1.908 504 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 504 A C 2.096 179.431 177.584 -0.415 0.000 1.181 504 A CA 1.342 53.257 52.037 -0.204 0.000 0.627 504 A CB -0.412 18.565 19.000 -0.039 0.000 0.818 504 A HN 0.235 nan 8.150 nan 0.000 0.445 505 R N -0.695 119.629 120.500 -0.292 0.000 2.091 505 R HA -0.127 4.211 4.340 -0.002 0.000 0.238 505 R C 2.673 178.816 176.300 -0.261 0.000 1.136 505 R CA 1.581 57.525 56.100 -0.259 0.000 0.959 505 R CB -0.401 29.806 30.300 -0.154 0.000 0.856 505 R HN 0.596 nan 8.270 nan 0.000 0.437 506 S N 0.189 115.723 115.700 -0.277 0.000 2.345 506 S HA -0.089 4.380 4.470 -0.002 0.000 0.220 506 S C 2.075 176.524 174.600 -0.252 0.000 1.031 506 S CA 1.211 59.264 58.200 -0.245 0.000 0.996 506 S CB -0.151 62.894 63.200 -0.259 0.000 0.882 506 S HN 0.109 nan 8.310 nan 0.000 0.445 507 V N 2.729 122.452 119.914 -0.319 0.000 2.282 507 V HA -0.202 3.917 4.120 -0.002 0.000 0.249 507 V C 2.732 178.544 176.094 -0.471 0.000 1.057 507 V CA 2.385 64.454 62.300 -0.386 0.000 1.032 507 V CB -0.949 30.582 31.823 -0.487 0.000 0.645 507 V HN 0.517 nan 8.190 nan 0.000 0.447 508 R N 0.261 120.392 120.500 -0.616 0.000 2.094 508 R HA -0.242 4.096 4.340 -0.002 0.000 0.239 508 R C 2.311 178.491 176.300 -0.200 0.000 1.137 508 R CA 2.067 57.937 56.100 -0.383 0.000 0.943 508 R CB -0.562 29.546 30.300 -0.320 0.000 0.850 508 R HN 0.493 nan 8.270 nan 0.000 0.433 509 A N 0.665 123.373 122.820 -0.187 0.000 1.902 509 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 509 A C 2.210 179.737 177.584 -0.095 0.000 1.181 509 A CA 1.657 53.620 52.037 -0.123 0.000 0.623 509 A CB -0.440 18.490 19.000 -0.116 0.000 0.818 509 A HN 0.349 nan 8.150 nan 0.000 0.443 510 R N -0.524 119.912 120.500 -0.106 0.000 2.081 510 R HA -0.008 4.331 4.340 -0.002 0.000 0.235 510 R C 2.045 178.324 176.300 -0.036 0.000 1.131 510 R CA 1.376 57.436 56.100 -0.066 0.000 0.960 510 R CB -0.505 29.757 30.300 -0.064 0.000 0.856 510 R HN 0.554 nan 8.270 nan 0.000 0.436 511 L N -0.068 121.129 121.223 -0.043 0.000 2.027 511 L HA -0.173 4.166 4.340 -0.002 0.000 0.206 511 L C 2.166 179.035 176.870 -0.001 0.000 1.074 511 L CA 1.174 56.016 54.840 0.004 0.000 0.745 511 L CB -0.425 41.639 42.059 0.007 0.000 0.898 511 L HN 0.188 nan 8.230 nan 0.000 0.433 512 L N -0.812 120.395 121.223 -0.027 0.000 2.079 512 L HA -0.239 4.099 4.340 -0.002 0.000 0.210 512 L C 2.644 179.504 176.870 -0.017 0.000 1.081 512 L CA 1.167 55.992 54.840 -0.025 0.000 0.752 512 L CB -0.523 41.508 42.059 -0.045 0.000 0.896 512 L HN 0.199 nan 8.230 nan 0.000 0.433 513 S N -0.830 114.857 115.700 -0.022 0.000 2.440 513 S HA -0.212 4.257 4.470 -0.002 0.000 0.238 513 S C 1.826 176.425 174.600 -0.002 0.000 1.010 513 S CA 1.077 59.268 58.200 -0.015 0.000 0.972 513 S CB -0.189 62.999 63.200 -0.020 0.000 0.774 513 S HN 0.509 nan 8.310 nan 0.000 0.501 514 Q N 0.291 120.096 119.800 0.008 0.000 2.389 514 Q HA 0.246 4.584 4.340 -0.002 0.000 0.204 514 Q C 1.298 177.312 176.000 0.022 0.000 0.944 514 Q CA 0.260 56.075 55.803 0.020 0.000 0.908 514 Q CB -0.007 28.752 28.738 0.035 0.000 1.002 514 Q HN 0.547 nan 8.270 nan 0.000 0.493 515 G N 0.248 109.059 108.800 0.018 0.000 2.749 515 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.242 515 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.242 515 G C 0.456 175.375 174.900 0.030 0.000 1.364 515 G CA -0.273 44.839 45.100 0.020 0.000 0.888 515 G HN 0.703 nan 8.290 nan 0.000 0.566 516 G N -0.878 107.939 108.800 0.029 0.000 2.581 516 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.291 516 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.291 516 G C 1.213 176.139 174.900 0.043 0.000 1.277 516 G CA 1.365 46.485 45.100 0.034 0.000 0.959 516 G HN 1.394 nan 8.290 nan 0.000 0.554 517 R N 0.159 120.689 120.500 0.050 0.000 2.120 517 R HA 0.007 4.346 4.340 -0.002 0.000 0.234 517 R C 3.226 179.574 176.300 0.079 0.000 1.123 517 R CA 1.910 58.045 56.100 0.059 0.000 0.975 517 R CB -0.635 29.706 30.300 0.067 0.000 0.866 517 R HN 0.680 nan 8.270 nan 0.000 0.446 518 A N 1.115 123.988 122.820 0.088 0.000 1.908 518 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 518 A C 2.346 179.970 177.584 0.066 0.000 1.181 518 A CA 1.814 53.912 52.037 0.102 0.000 0.627 518 A CB -0.581 18.481 19.000 0.104 0.000 0.818 518 A HN 0.406 nan 8.150 nan 0.000 0.445 519 A N -1.103 121.745 122.820 0.048 0.000 1.930 519 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 519 A C 2.274 179.884 177.584 0.043 0.000 1.175 519 A CA 2.195 54.251 52.037 0.031 0.000 0.627 519 A CB -1.285 17.727 19.000 0.020 0.000 0.815 519 A HN 0.439 nan 8.150 nan 0.000 0.443 520 T N -0.342 114.252 114.554 0.066 0.000 2.665 520 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 520 T C 1.917 176.679 174.700 0.102 0.000 1.035 520 T CA 1.748 63.919 62.100 0.118 0.000 1.151 520 T CB -0.829 68.070 68.868 0.051 0.000 0.862 520 T HN 0.598 nan 8.240 nan 0.000 0.438 521 C N 1.322 120.637 119.300 0.026 0.000 2.413 521 C HA 0.009 4.468 4.460 -0.002 0.000 0.276 521 C C 3.127 178.090 174.990 -0.044 0.000 1.236 521 C CA 0.451 59.426 59.018 -0.071 0.000 1.735 521 C CB -1.643 26.010 27.740 -0.145 0.000 2.031 521 C HN 0.744 nan 8.230 nan 0.000 0.474 522 G N 0.352 109.170 108.800 0.030 0.000 2.476 522 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.218 522 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.218 522 G C 1.603 176.524 174.900 0.036 0.000 1.164 522 G CA 1.365 46.518 45.100 0.088 0.000 0.768 522 G HN 0.668 nan 8.290 nan 0.000 0.560 523 K N -0.851 119.524 120.400 -0.041 0.000 2.002 523 K HA -0.095 4.224 4.320 -0.002 0.000 0.209 523 K C 2.264 178.664 176.600 -0.332 0.000 1.048 523 K CA 1.333 57.511 56.287 -0.182 0.000 0.930 523 K CB -0.319 32.055 32.500 -0.210 0.000 0.714 523 K HN 0.408 nan 8.250 nan 0.000 0.438 524 Y N 0.735 120.837 120.300 -0.330 0.000 2.231 524 Y HA 0.007 4.556 4.550 -0.002 0.000 0.294 524 Y C 2.036 177.568 175.900 -0.614 0.000 1.120 524 Y CA 0.897 58.595 58.100 -0.670 0.000 1.141 524 Y CB -0.050 37.779 38.460 -1.052 0.000 1.022 524 Y HN -0.047 nan 8.280 nan 0.000 0.523 525 L N -1.716 119.308 121.223 -0.331 0.000 2.217 525 L HA -0.117 4.222 4.340 -0.002 0.000 0.211 525 L C 0.453 177.056 176.870 -0.446 0.000 1.107 525 L CA 1.193 55.798 54.840 -0.392 0.000 0.783 525 L CB -0.315 41.313 42.059 -0.719 0.000 0.919 525 L HN 0.171 nan 8.230 nan 0.000 0.442 526 F N -1.597 118.318 119.950 -0.059 0.000 2.805 526 F HA 0.210 4.736 4.527 -0.002 0.000 0.317 526 F C 1.462 176.942 175.800 -0.533 0.000 1.146 526 F CA -0.442 57.307 58.000 -0.418 0.000 1.265 526 F CB -0.468 38.286 39.000 -0.410 0.000 0.992 526 F HN -0.112 nan 8.300 nan 0.000 0.511 527 N N 1.213 119.831 118.700 -0.136 0.000 2.309 527 N HA -0.179 4.560 4.740 -0.002 0.000 0.182 527 N C 2.007 177.484 175.510 -0.056 0.000 1.018 527 N CA 1.549 54.535 53.050 -0.107 0.000 0.876 527 N CB -0.169 38.278 38.487 -0.067 0.000 0.972 527 N HN 0.537 nan 8.380 nan 0.000 0.434 528 W N -0.245 121.101 121.300 0.076 0.000 2.387 528 W HA 0.057 4.716 4.660 -0.002 0.000 0.272 528 W C 1.141 177.724 176.519 0.108 0.000 1.224 528 W CA 0.760 58.162 57.345 0.095 0.000 1.210 528 W CB -0.858 28.673 29.460 0.119 0.000 1.125 528 W HN 0.070 nan 8.180 nan 0.000 0.572 529 A N 1.274 123.717 122.820 -0.628 0.000 2.178 529 A HA 0.259 4.578 4.320 -0.002 0.000 0.211 529 A C 0.863 178.314 177.584 -0.221 0.000 1.157 529 A CA 0.906 52.553 52.037 -0.649 0.000 0.780 529 A CB -0.658 17.648 19.000 -1.157 0.000 0.828 529 A HN 0.137 nan 8.150 nan 0.000 0.476 530 V N -4.750 115.068 119.914 -0.161 0.000 2.581 530 V HA 0.815 4.934 4.120 -0.002 0.000 0.303 530 V C 0.995 177.067 176.094 -0.036 0.000 1.041 530 V CA -0.252 61.994 62.300 -0.090 0.000 0.907 530 V CB 0.810 32.568 31.823 -0.108 0.000 0.994 530 V HN 0.273 nan 8.190 nan 0.000 0.442 531 K N 2.238 122.625 120.400 -0.022 0.000 2.025 531 K HA 0.114 4.433 4.320 -0.002 0.000 0.207 531 K C 1.429 178.013 176.600 -0.027 0.000 1.049 531 K CA 1.866 58.144 56.287 -0.014 0.000 0.933 531 K CB -1.456 31.038 32.500 -0.010 0.000 0.714 531 K HN 1.557 nan 8.250 nan 0.000 0.438 532 T N 2.392 116.926 114.554 -0.035 0.000 3.162 532 T HA 0.435 4.784 4.350 -0.002 0.000 0.264 532 T C 0.198 174.868 174.700 -0.051 0.000 0.959 532 T CA -0.254 61.823 62.100 -0.040 0.000 1.118 532 T CB -0.657 68.187 68.868 -0.040 0.000 0.979 532 T HN 0.296 nan 8.240 nan 0.000 0.679 533 K N 2.039 122.411 120.400 -0.046 0.000 2.401 533 K HA 0.418 4.737 4.320 -0.002 0.000 0.278 533 K C 0.086 176.646 176.600 -0.068 0.000 1.018 533 K CA -0.367 55.887 56.287 -0.055 0.000 0.981 533 K CB 0.497 32.974 32.500 -0.039 0.000 0.933 533 K HN 0.410 nan 8.250 nan 0.000 0.477 534 L N 2.639 123.805 121.223 -0.096 0.000 2.421 534 L HA 0.364 4.702 4.340 -0.002 0.000 0.263 534 L C 0.214 177.011 176.870 -0.122 0.000 1.122 534 L CA 0.205 54.974 54.840 -0.118 0.000 0.804 534 L CB 0.808 42.768 42.059 -0.166 0.000 1.150 534 L HN 0.609 nan 8.230 nan 0.000 0.457 535 K N 3.029 123.363 120.400 -0.110 0.000 2.248 535 K HA 0.552 4.871 4.320 -0.002 0.000 0.281 535 K C -0.943 175.581 176.600 -0.126 0.000 1.054 535 K CA -0.477 55.760 56.287 -0.084 0.000 0.903 535 K CB 0.224 32.699 32.500 -0.042 0.000 1.077 535 K HN 0.384 nan 8.250 nan 0.000 0.474 536 L N 3.516 124.673 121.223 -0.110 0.000 2.259 536 L HA 0.417 4.756 4.340 -0.002 0.000 0.288 536 L C 0.858 177.798 176.870 0.117 0.000 1.051 536 L CA -0.274 54.486 54.840 -0.132 0.000 0.824 536 L CB 0.809 42.807 42.059 -0.103 0.000 1.206 536 L HN 0.909 nan 8.230 nan 0.000 0.429 537 T N 1.575 116.248 114.554 0.197 0.000 2.940 537 T HA 0.682 5.031 4.350 -0.002 0.000 0.288 537 T C -2.668 172.173 174.700 0.235 0.000 1.033 537 T CA -2.483 59.729 62.100 0.187 0.000 1.033 537 T CB 1.468 70.404 68.868 0.113 0.000 1.079 537 T HN 0.199 nan 8.240 nan 0.000 0.496 538 P HA 0.037 nan 4.420 nan 0.000 0.257 538 P C -0.452 176.872 177.300 0.040 0.000 1.153 538 P CA 0.369 63.520 63.100 0.085 0.000 0.762 538 P CB -0.183 31.549 31.700 0.053 0.000 0.743 539 I N 7.212 127.753 120.570 -0.049 0.000 2.421 539 I HA 0.055 4.224 4.170 -0.002 0.000 0.291 539 I C -1.054 175.025 176.117 -0.063 0.000 1.089 539 I CA -1.567 59.661 61.300 -0.120 0.000 1.354 539 I CB 0.692 38.513 38.000 -0.299 0.000 1.413 539 I HN 0.326 nan 8.210 nan 0.000 0.513 540 P HA -0.247 nan 4.420 nan 0.000 0.216 540 P C 1.404 178.684 177.300 -0.033 0.000 1.150 540 P CA 1.220 64.307 63.100 -0.022 0.000 0.843 540 P CB 0.238 31.932 31.700 -0.009 0.000 0.787 541 A N -0.388 122.406 122.820 -0.043 0.000 2.067 541 A HA 0.027 4.345 4.320 -0.002 0.000 0.219 541 A C 2.251 179.803 177.584 -0.055 0.000 1.158 541 A CA 1.497 53.509 52.037 -0.042 0.000 0.661 541 A CB -1.325 17.652 19.000 -0.038 0.000 0.801 541 A HN 0.199 nan 8.150 nan 0.000 0.452 542 A N 0.388 123.168 122.820 -0.067 0.000 1.972 542 A HA -0.102 4.216 4.320 -0.002 0.000 0.219 542 A C 2.440 179.977 177.584 -0.078 0.000 1.169 542 A CA 2.074 54.065 52.037 -0.078 0.000 0.635 542 A CB -0.843 18.112 19.000 -0.075 0.000 0.810 542 A HN 1.013 nan 8.150 nan 0.000 0.446 543 S N -0.756 114.909 115.700 -0.059 0.000 2.481 543 S HA -0.013 4.456 4.470 -0.002 0.000 0.231 543 S C 1.886 176.453 174.600 -0.055 0.000 0.996 543 S CA 1.280 59.448 58.200 -0.054 0.000 0.942 543 S CB -0.483 62.695 63.200 -0.036 0.000 0.768 543 S HN 0.752 nan 8.310 nan 0.000 0.520 544 R N 0.573 121.041 120.500 -0.054 0.000 2.280 544 R HA 0.561 4.900 4.340 -0.002 0.000 0.195 544 R C 0.871 177.136 176.300 -0.059 0.000 0.935 544 R CA 0.441 56.513 56.100 -0.046 0.000 1.033 544 R CB -1.005 29.275 30.300 -0.033 0.000 0.964 544 R HN 0.595 nan 8.270 nan 0.000 0.489 545 L N 1.859 123.031 121.223 -0.085 0.000 2.410 545 L HA 0.176 4.515 4.340 -0.002 0.000 0.273 545 L C -0.182 176.611 176.870 -0.129 0.000 1.152 545 L CA -0.511 54.261 54.840 -0.112 0.000 0.855 545 L CB 1.203 43.160 42.059 -0.170 0.000 1.129 545 L HN 0.216 nan 8.230 nan 0.000 0.463 546 D N 4.327 124.667 120.400 -0.101 0.000 2.435 546 D HA 0.124 4.763 4.640 -0.002 0.000 0.230 546 D C 0.426 176.635 176.300 -0.152 0.000 1.215 546 D CA 0.122 54.069 54.000 -0.089 0.000 0.947 546 D CB 0.626 41.408 40.800 -0.029 0.000 1.048 546 D HN 0.403 nan 8.370 nan 0.000 0.512 547 L N 2.351 123.414 121.223 -0.267 0.000 2.741 547 L HA 0.084 4.423 4.340 -0.002 0.000 0.237 547 L C 0.865 177.606 176.870 -0.215 0.000 1.178 547 L CA -0.195 54.318 54.840 -0.544 0.000 0.973 547 L CB -0.189 41.413 42.059 -0.762 0.000 1.255 547 L HN 0.243 nan 8.230 nan 0.000 0.498 548 S N -0.649 115.022 115.700 -0.048 0.000 2.564 548 S HA 0.467 4.936 4.470 -0.002 0.000 0.278 548 S C 1.219 175.877 174.600 0.097 0.000 1.333 548 S CA 0.342 58.559 58.200 0.029 0.000 1.048 548 S CB 1.652 64.855 63.200 0.005 0.000 0.900 548 S HN 0.512 nan 8.310 nan 0.000 0.505 549 G N 2.182 111.035 108.800 0.087 0.000 2.254 549 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.225 549 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.225 549 G C 0.586 175.582 174.900 0.159 0.000 1.003 549 G CA 0.203 45.304 45.100 0.001 0.000 0.622 549 G HN 0.677 nan 8.290 nan 0.000 0.507 550 W N 0.527 121.731 121.300 -0.161 0.000 2.333 550 W HA 0.346 5.005 4.660 -0.002 0.000 0.316 550 W C 1.169 177.292 176.519 -0.661 0.000 1.215 550 W CA 1.771 58.808 57.345 -0.513 0.000 1.278 550 W CB -0.400 28.570 29.460 -0.818 0.000 1.154 550 W HN 0.196 nan 8.180 nan 0.000 0.486 551 F N -0.719 119.420 119.950 0.316 0.000 2.550 551 F HA 0.343 4.869 4.527 -0.002 0.000 0.348 551 F C 0.382 176.322 175.800 0.233 0.000 1.219 551 F CA -0.634 57.545 58.000 0.298 0.000 1.203 551 F CB 0.052 39.192 39.000 0.233 0.000 1.436 551 F HN -0.381 nan 8.300 nan 0.000 0.541 552 V N 0.153 120.280 119.914 0.355 0.000 2.996 552 V HA 0.638 4.757 4.120 -0.002 0.000 0.235 552 V C 0.756 176.994 176.094 0.239 0.000 1.205 552 V CA 0.515 62.959 62.300 0.240 0.000 1.225 552 V CB 0.551 32.486 31.823 0.187 0.000 0.995 552 V HN 0.472 nan 8.190 nan 0.000 0.484 553 A N -0.535 122.385 122.820 0.167 0.000 2.609 553 A HA 0.793 5.112 4.320 -0.002 0.000 0.291 553 A C -0.319 176.928 177.584 -0.562 0.000 1.096 553 A CA 0.098 52.069 52.037 -0.109 0.000 0.684 553 A CB 1.287 20.046 19.000 -0.400 0.000 1.282 553 A HN 0.413 nan 8.150 nan 0.000 0.412 554 G N -1.148 107.068 108.800 -0.973 0.000 2.367 554 G HA2 0.548 4.507 3.960 -0.002 0.000 0.314 554 G HA3 0.548 4.507 3.960 -0.002 0.000 0.314 554 G C -0.891 173.391 174.900 -1.029 0.000 1.130 554 G CA -0.113 44.033 45.100 -1.589 0.000 0.864 554 G HN 0.608 nan 8.290 nan 0.000 0.486 555 Y N 0.718 120.797 120.300 -0.367 0.000 2.779 555 Y HA 0.219 4.767 4.550 -0.002 0.000 0.251 555 Y C 1.425 177.246 175.900 -0.132 0.000 1.145 555 Y CA -0.681 57.310 58.100 -0.182 0.000 1.201 555 Y CB 0.257 38.641 38.460 -0.126 0.000 1.281 555 Y HN 0.601 nan 8.280 nan 0.000 0.563 556 S N 0.173 115.854 115.700 -0.033 0.000 2.537 556 S HA 0.396 4.864 4.470 -0.002 0.000 0.286 556 S C 1.459 176.080 174.600 0.034 0.000 1.299 556 S CA 0.685 58.893 58.200 0.013 0.000 1.067 556 S CB 0.965 64.179 63.200 0.023 0.000 0.864 556 S HN 1.049 nan 8.310 nan 0.000 0.494 557 G N 2.659 111.479 108.800 0.034 0.000 2.179 557 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.260 557 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.260 557 G C 0.750 175.677 174.900 0.047 0.000 0.977 557 G CA 0.166 45.293 45.100 0.045 0.000 0.641 557 G HN 1.618 nan 8.290 nan 0.000 0.533 558 G N -0.210 108.619 108.800 0.048 0.000 3.189 558 G HA2 0.416 4.375 3.960 -0.002 0.000 0.225 558 G HA3 0.416 4.375 3.960 -0.002 0.000 0.225 558 G C 0.418 175.326 174.900 0.014 0.000 1.159 558 G CA 1.133 46.275 45.100 0.069 0.000 0.763 558 G HN 1.146 nan 8.290 nan 0.000 0.549 559 D N -0.299 120.076 120.400 -0.042 0.000 2.699 559 D HA -0.162 4.476 4.640 -0.002 0.000 0.239 559 D C -0.125 176.093 176.300 -0.136 0.000 1.136 559 D CA 0.388 54.336 54.000 -0.086 0.000 0.668 559 D CB -1.167 39.599 40.800 -0.055 0.000 1.060 559 D HN 0.123 nan 8.370 nan 0.000 0.429 560 I N 1.409 121.852 120.570 -0.211 0.000 2.404 560 I HA 0.367 4.536 4.170 -0.002 0.000 0.293 560 I C -0.164 175.687 176.117 -0.443 0.000 0.992 560 I CA -0.803 60.261 61.300 -0.393 0.000 1.149 560 I CB 1.329 38.932 38.000 -0.662 0.000 1.315 560 I HN 0.118 nan 8.210 nan 0.000 0.446 561 Y N 6.015 125.966 120.300 -0.580 0.000 2.361 561 Y HA 0.483 5.031 4.550 -0.002 0.000 0.337 561 Y C -0.580 175.006 175.900 -0.523 0.000 0.965 561 Y CA -0.414 57.362 58.100 -0.541 0.000 1.091 561 Y CB 1.251 39.513 38.460 -0.330 0.000 1.182 561 Y HN 0.632 nan 8.280 nan 0.000 0.450 562 H N 0.000 118.471 119.070 -0.999 0.000 2.539 562 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 562 H CA 0.000 55.615 56.048 -0.722 0.000 1.023 562 H CB 0.000 29.354 29.762 -0.681 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496