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 1ir2_1_G DATA FIRST_RESID 10 DATA SEQUENCE GAGFKAGVKD YRLTYYTPDY VVRDTDILAA FRMTPQPGVP PEECGAAVAA DATA SEQUENCE ESSTGTWTTV WTDGLTSLDR YKGRCYDIEP VPGEDNQYIA YVAYXIDLFE DATA SEQUENCE EGSVTNMFTS IVGNVFGFKA LRALRLEDLR IPPAYVKTFV GXPHGIQVER DATA SEQUENCE DKLNKYGRGL LGCTIKPKLG LSAKNYGRAV YECLRGGLDF TXDDENVNSQ DATA SEQUENCE PFMRWRDRFL FVAEAIYKAQ AETGEVKGHY LNATAGTCEE MMKRAVXAKE DATA SEQUENCE LGVPIIMHDY LTGGFTANTS LAIYCRDNGL LLHIHRAMHA VIDRQRNHGI DATA SEQUENCE HFRVLAKALR MSGGDHLHSG TVVGKLEGER EVTLGFVDLM RDDYVEKDRS DATA SEQUENCE RGIYFTQDWX SMPGVMPVAS GGIHVWHMPA LVEIFGDDAC LQFGGGTLGH DATA SEQUENCE PWGNAPGAAA NRVALEACTQ ARNEGRDLAR EGGDVIRSAC KWSPELAAAC DATA SEQUENCE EVWKEIKFEF DTIDKL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 10 G C 0.000 174.910 174.900 0.016 0.000 0.946 10 G CA 0.000 45.107 45.100 0.012 0.000 0.502 11 A N 0.030 122.862 122.820 0.020 0.000 2.438 11 A HA 0.693 5.013 4.320 -0.001 0.000 0.280 11 A C 0.990 178.603 177.584 0.049 0.000 1.160 11 A CA 0.881 52.934 52.037 0.026 0.000 0.821 11 A CB -0.086 18.928 19.000 0.023 0.000 1.101 11 A HN 1.833 nan 8.150 nan 0.000 0.515 12 G N 0.677 109.509 108.800 0.054 0.000 2.932 12 G HA2 0.538 4.497 3.960 -0.001 0.000 0.283 12 G HA3 0.538 4.497 3.960 -0.001 0.000 0.283 12 G C -0.718 174.272 174.900 0.151 0.000 1.336 12 G CA -0.723 44.435 45.100 0.096 0.000 1.056 12 G HN 0.688 nan 8.290 nan 0.000 0.522 13 F N 0.853 120.826 119.950 0.038 0.000 2.445 13 F HA 0.559 5.085 4.527 -0.002 0.000 0.359 13 F C 0.322 176.139 175.800 0.028 0.000 1.101 13 F CA -0.901 57.133 58.000 0.056 0.000 1.177 13 F CB 1.003 40.067 39.000 0.107 0.000 1.110 13 F HN 0.219 nan 8.300 nan 0.000 0.522 14 K N 6.322 126.409 120.400 -0.522 0.000 2.559 14 K HA 0.664 4.984 4.320 -0.001 0.000 0.249 14 K C -0.749 175.426 176.600 -0.710 0.000 0.958 14 K CA -0.725 55.209 56.287 -0.588 0.000 0.901 14 K CB 0.996 33.350 32.500 -0.244 0.000 1.124 14 K HN 0.821 nan 8.250 nan 0.000 0.437 15 A N 2.633 124.888 122.820 -0.941 0.000 2.466 15 A HA 0.592 4.911 4.320 -0.001 0.000 0.238 15 A C 0.516 177.964 177.584 -0.226 0.000 1.074 15 A CA 0.923 52.674 52.037 -0.476 0.000 0.774 15 A CB -0.002 18.833 19.000 -0.274 0.000 1.015 15 A HN 1.043 nan 8.150 nan 0.000 0.498 16 G N -1.098 107.618 108.800 -0.140 0.000 2.392 16 G HA2 0.345 4.305 3.960 -0.001 0.000 0.677 16 G HA3 0.345 4.305 3.960 -0.001 0.000 0.677 16 G C -0.942 173.883 174.900 -0.125 0.000 1.334 16 G CA -0.437 44.597 45.100 -0.111 0.000 0.961 16 G HN 1.428 nan 8.290 nan 0.000 0.616 17 V N 1.327 121.192 119.914 -0.081 0.000 2.567 17 V HA 0.762 4.881 4.120 -0.001 0.000 0.289 17 V C 0.582 176.635 176.094 -0.068 0.000 1.049 17 V CA 0.518 62.772 62.300 -0.078 0.000 0.969 17 V CB 1.375 33.216 31.823 0.029 0.000 0.995 17 V HN 1.130 nan 8.190 nan 0.000 0.471 18 K N 1.307 121.647 120.400 -0.100 0.000 2.536 18 K HA 0.561 4.880 4.320 -0.001 0.000 0.269 18 K C -1.605 174.930 176.600 -0.109 0.000 0.965 18 K CA -1.065 55.177 56.287 -0.075 0.000 0.860 18 K CB 1.695 34.162 32.500 -0.055 0.000 1.423 18 K HN 0.343 nan 8.250 nan 0.000 0.438 19 D N 1.274 121.645 120.400 -0.048 0.000 2.488 19 D HA -0.001 4.638 4.640 -0.001 0.000 0.238 19 D C 0.530 176.850 176.300 0.033 0.000 1.138 19 D CA 0.286 54.278 54.000 -0.014 0.000 0.873 19 D CB 0.199 41.021 40.800 0.035 0.000 1.183 19 D HN 0.447 nan 8.370 nan 0.000 0.458 20 Y N 1.488 121.845 120.300 0.094 0.000 2.224 20 Y HA -0.211 4.338 4.550 -0.001 0.000 0.289 20 Y C 2.417 178.442 175.900 0.208 0.000 1.146 20 Y CA 1.256 59.456 58.100 0.167 0.000 1.182 20 Y CB -0.233 38.265 38.460 0.062 0.000 0.983 20 Y HN 0.464 nan 8.280 nan 0.000 0.524 21 R N 0.519 121.188 120.500 0.281 0.000 2.159 21 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 21 R C 1.707 178.124 176.300 0.194 0.000 1.131 21 R CA 1.803 58.042 56.100 0.232 0.000 0.982 21 R CB -1.221 29.157 30.300 0.130 0.000 0.868 21 R HN 0.361 nan 8.270 nan 0.000 0.453 22 L N 0.782 122.084 121.223 0.130 0.000 2.265 22 L HA -0.081 4.259 4.340 -0.001 0.000 0.215 22 L C 1.443 178.319 176.870 0.009 0.000 1.117 22 L CA 1.451 56.329 54.840 0.064 0.000 0.782 22 L CB -0.204 41.876 42.059 0.036 0.000 0.914 22 L HN 0.346 nan 8.230 nan 0.000 0.441 23 T N -3.377 111.172 114.554 -0.007 0.000 3.028 23 T HA 0.055 4.404 4.350 -0.001 0.000 0.250 23 T C 1.062 175.510 174.700 -0.421 0.000 0.979 23 T CA 0.111 62.057 62.100 -0.257 0.000 1.004 23 T CB 0.098 68.705 68.868 -0.436 0.000 1.120 23 T HN 0.088 nan 8.240 nan 0.000 0.482 24 Y N -0.004 120.339 120.300 0.071 0.000 2.457 24 Y HA 0.394 4.943 4.550 -0.001 0.000 0.263 24 Y C 0.129 176.080 175.900 0.085 0.000 1.164 24 Y CA -0.928 57.196 58.100 0.040 0.000 1.274 24 Y CB 0.298 38.773 38.460 0.025 0.000 1.097 24 Y HN 0.185 nan 8.280 nan 0.000 0.523 25 Y N 2.118 122.457 120.300 0.065 0.000 2.417 25 Y HA 0.394 4.944 4.550 -0.001 0.000 0.336 25 Y C -0.027 175.888 175.900 0.024 0.000 0.961 25 Y CA -1.713 56.411 58.100 0.040 0.000 1.215 25 Y CB 0.583 39.063 38.460 0.033 0.000 1.120 25 Y HN 0.022 nan 8.280 nan 0.000 0.499 26 T N 5.705 120.084 114.554 -0.292 0.000 3.327 26 T HA 0.272 4.621 4.350 -0.001 0.000 0.373 26 T C -2.199 172.357 174.700 -0.240 0.000 1.589 26 T CA -1.879 60.068 62.100 -0.256 0.000 1.497 26 T CB 1.089 69.888 68.868 -0.115 0.000 1.032 26 T HN 0.473 nan 8.240 nan 0.000 0.640 27 P HA -0.014 nan 4.420 nan 0.000 0.228 27 P C 0.186 177.456 177.300 -0.050 0.000 1.151 27 P CA 0.843 63.775 63.100 -0.279 0.000 0.770 27 P CB 0.259 31.727 31.700 -0.385 0.000 0.786 28 D N -2.018 118.361 120.400 -0.035 0.000 2.395 28 D HA 0.021 4.660 4.640 -0.001 0.000 0.213 28 D C 0.321 176.650 176.300 0.049 0.000 1.110 28 D CA -0.410 53.594 54.000 0.006 0.000 0.835 28 D CB -0.294 40.497 40.800 -0.016 0.000 0.965 28 D HN 0.188 nan 8.370 nan 0.000 0.505 29 Y N 1.878 122.152 120.300 -0.042 0.000 2.511 29 Y HA 0.129 4.678 4.550 -0.001 0.000 0.332 29 Y C -0.203 175.645 175.900 -0.086 0.000 1.177 29 Y CA -0.188 57.877 58.100 -0.058 0.000 1.422 29 Y CB 0.672 39.105 38.460 -0.046 0.000 1.271 29 Y HN -0.333 nan 8.280 nan 0.000 0.550 30 V N 8.580 128.042 119.914 -0.754 0.000 2.333 30 V HA 0.204 4.324 4.120 -0.001 0.000 0.274 30 V C -0.313 175.103 176.094 -1.130 0.000 1.028 30 V CA -0.844 61.053 62.300 -0.672 0.000 0.851 30 V CB 0.612 32.205 31.823 -0.385 0.000 1.000 30 V HN 0.749 nan 8.190 nan 0.000 0.456 31 V N 4.023 123.397 119.914 -0.899 0.000 2.763 31 V HA 0.348 4.467 4.120 -0.001 0.000 0.306 31 V C 0.475 176.335 176.094 -0.389 0.000 1.059 31 V CA -0.410 61.485 62.300 -0.674 0.000 1.138 31 V CB 0.038 31.563 31.823 -0.495 0.000 0.940 31 V HN 0.825 nan 8.190 nan 0.000 0.489 32 R N 2.555 122.925 120.500 -0.218 0.000 2.500 32 R HA 0.333 4.672 4.340 -0.001 0.000 0.277 32 R C 0.378 176.630 176.300 -0.080 0.000 1.026 32 R CA -0.562 55.467 56.100 -0.119 0.000 1.058 32 R CB 0.730 31.007 30.300 -0.039 0.000 1.078 32 R HN 0.777 nan 8.270 nan 0.000 0.509 33 D N 0.450 120.815 120.400 -0.059 0.000 2.371 33 D HA -0.085 4.554 4.640 -0.001 0.000 0.221 33 D C 1.244 177.532 176.300 -0.020 0.000 0.986 33 D CA 1.266 55.242 54.000 -0.040 0.000 0.899 33 D CB 0.191 40.976 40.800 -0.025 0.000 0.902 33 D HN 0.623 nan 8.370 nan 0.000 0.530 34 T N -2.809 111.742 114.554 -0.004 0.000 3.054 34 T HA 0.054 4.403 4.350 -0.001 0.000 0.255 34 T C 0.468 175.185 174.700 0.029 0.000 1.035 34 T CA -0.542 61.571 62.100 0.022 0.000 0.941 34 T CB 0.523 69.415 68.868 0.040 0.000 1.026 34 T HN -0.243 nan 8.240 nan 0.000 0.533 35 D N 1.683 122.094 120.400 0.019 0.000 2.341 35 D HA 0.378 5.017 4.640 -0.001 0.000 0.245 35 D C -0.277 176.028 176.300 0.009 0.000 1.106 35 D CA -0.463 53.570 54.000 0.055 0.000 0.905 35 D CB 0.911 41.749 40.800 0.063 0.000 1.202 35 D HN 0.176 nan 8.370 nan 0.000 0.426 36 I N 1.983 122.592 120.570 0.066 0.000 2.342 36 I HA 0.162 4.331 4.170 -0.001 0.000 0.291 36 I C 0.056 176.216 176.117 0.071 0.000 1.010 36 I CA -0.191 61.079 61.300 -0.050 0.000 1.308 36 I CB 0.654 38.508 38.000 -0.244 0.000 1.400 36 I HN 0.059 nan 8.210 nan 0.000 0.488 37 L N 5.943 127.077 121.223 -0.148 0.000 2.331 37 L HA 0.904 5.244 4.340 -0.001 0.000 0.275 37 L C -0.082 176.687 176.870 -0.168 0.000 1.022 37 L CA -0.790 53.957 54.840 -0.154 0.000 0.812 37 L CB 1.594 43.316 42.059 -0.562 0.000 1.257 37 L HN 0.659 nan 8.230 nan 0.000 0.435 38 A N 1.741 124.664 122.820 0.173 0.000 2.393 38 A HA 0.867 5.186 4.320 -0.001 0.000 0.306 38 A C -0.858 176.829 177.584 0.172 0.000 1.050 38 A CA -0.533 51.566 52.037 0.104 0.000 0.724 38 A CB 1.778 20.805 19.000 0.045 0.000 1.248 38 A HN 0.740 nan 8.150 nan 0.000 0.424 39 A N 1.834 124.621 122.820 -0.054 0.000 2.277 39 A HA 0.720 5.039 4.320 -0.001 0.000 0.318 39 A C -1.177 176.083 177.584 -0.540 0.000 1.339 39 A CA -0.277 51.523 52.037 -0.395 0.000 0.875 39 A CB -0.188 18.444 19.000 -0.614 0.000 1.158 39 A HN 0.623 nan 8.150 nan 0.000 0.514 40 F N 1.454 121.214 119.950 -0.316 0.000 2.415 40 F HA 0.458 4.984 4.527 -0.001 0.000 0.348 40 F C 0.991 176.648 175.800 -0.239 0.000 1.119 40 F CA -0.320 57.530 58.000 -0.251 0.000 1.069 40 F CB 1.601 40.464 39.000 -0.228 0.000 1.124 40 F HN 0.600 nan 8.300 nan 0.000 0.472 41 R N 5.724 126.220 120.500 -0.006 0.000 2.248 41 R HA 0.367 4.706 4.340 -0.001 0.000 0.337 41 R C -0.700 175.615 176.300 0.025 0.000 1.106 41 R CA -0.280 55.820 56.100 0.001 0.000 0.959 41 R CB 0.402 30.706 30.300 0.008 0.000 1.075 41 R HN 0.845 nan 8.270 nan 0.000 0.480 42 M N 3.813 123.435 119.600 0.036 0.000 2.268 42 M HA 0.309 4.789 4.480 -0.001 0.000 0.344 42 M C -1.273 175.080 176.300 0.088 0.000 1.106 42 M CA -0.144 55.164 55.300 0.014 0.000 1.010 42 M CB 2.115 34.687 32.600 -0.047 0.000 1.649 42 M HN 0.381 nan 8.290 nan 0.000 0.443 43 T N 6.153 120.742 114.554 0.059 0.000 2.977 43 T HA 0.467 4.816 4.350 -0.001 0.000 0.346 43 T C -2.636 172.103 174.700 0.065 0.000 1.140 43 T CA -1.086 61.066 62.100 0.086 0.000 1.040 43 T CB 0.834 69.743 68.868 0.068 0.000 1.046 43 T HN 0.480 nan 8.240 nan 0.000 0.494 44 P HA 0.161 nan 4.420 nan 0.000 0.272 44 P C 0.101 177.426 177.300 0.041 0.000 1.230 44 P CA -0.600 62.519 63.100 0.031 0.000 0.788 44 P CB 0.594 32.297 31.700 0.004 0.000 0.949 45 Q N 2.121 121.936 119.800 0.026 0.000 2.368 45 Q HA 0.218 4.557 4.340 -0.001 0.000 0.237 45 Q C -1.934 174.082 176.000 0.027 0.000 0.987 45 Q CA -1.524 54.295 55.803 0.028 0.000 0.896 45 Q CB -0.293 28.460 28.738 0.025 0.000 1.241 45 Q HN 0.375 nan 8.270 nan 0.000 0.485 46 P HA -0.027 nan 4.420 nan 0.000 0.268 46 P C 0.414 177.724 177.300 0.018 0.000 1.204 46 P CA 0.761 63.876 63.100 0.025 0.000 0.768 46 P CB 0.514 32.227 31.700 0.022 0.000 0.842 47 G N 1.435 110.244 108.800 0.015 0.000 2.195 47 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.246 47 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.246 47 G C -0.127 174.774 174.900 0.001 0.000 0.984 47 G CA -0.069 45.036 45.100 0.009 0.000 0.633 47 G HN 0.544 nan 8.290 nan 0.000 0.525 48 V N 2.624 122.536 119.914 -0.004 0.000 2.333 48 V HA 0.442 4.562 4.120 -0.001 0.000 0.274 48 V C -1.590 174.468 176.094 -0.061 0.000 1.028 48 V CA -1.591 60.698 62.300 -0.019 0.000 0.851 48 V CB 1.345 33.161 31.823 -0.011 0.000 1.000 48 V HN 0.126 nan 8.190 nan 0.000 0.456 49 P HA 0.122 nan 4.420 nan 0.000 0.265 49 P C -2.060 175.100 177.300 -0.234 0.000 1.187 49 P CA -0.936 62.080 63.100 -0.139 0.000 0.766 49 P CB 0.203 31.830 31.700 -0.122 0.000 0.820 50 P HA -0.188 nan 4.420 nan 0.000 0.218 50 P C 1.036 178.059 177.300 -0.461 0.000 1.148 50 P CA 1.461 64.227 63.100 -0.556 0.000 0.822 50 P CB 0.085 31.195 31.700 -0.984 0.000 0.784 51 E N -0.505 119.402 120.200 -0.487 0.000 2.077 51 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 51 E C 1.998 178.336 176.600 -0.436 0.000 0.989 51 E CA 1.146 57.118 56.400 -0.713 0.000 0.800 51 E CB -0.757 28.429 29.700 -0.857 0.000 0.746 51 E HN 0.261 nan 8.360 nan 0.000 0.452 52 E N -0.013 120.035 120.200 -0.253 0.000 2.107 52 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 52 E C 1.886 178.412 176.600 -0.123 0.000 0.982 52 E CA 0.905 57.244 56.400 -0.102 0.000 0.809 52 E CB -0.521 29.159 29.700 -0.034 0.000 0.756 52 E HN 0.298 nan 8.360 nan 0.000 0.459 53 C N -0.419 118.771 119.300 -0.183 0.000 2.446 53 C HA 0.081 4.540 4.460 -0.001 0.000 0.277 53 C C 2.664 177.483 174.990 -0.284 0.000 1.275 53 C CA 1.351 60.242 59.018 -0.211 0.000 1.727 53 C CB -1.355 26.269 27.740 -0.193 0.000 2.010 53 C HN 0.635 nan 8.230 nan 0.000 0.486 54 G N -0.262 108.376 108.800 -0.269 0.000 2.408 54 G HA2 0.018 3.978 3.960 -0.001 0.000 0.217 54 G HA3 0.018 3.978 3.960 -0.001 0.000 0.217 54 G C 1.933 176.702 174.900 -0.219 0.000 1.150 54 G CA 0.987 45.940 45.100 -0.246 0.000 0.776 54 G HN 0.699 nan 8.290 nan 0.000 0.542 55 A N 1.198 123.925 122.820 -0.154 0.000 1.898 55 A HA 0.301 4.620 4.320 -0.001 0.000 0.216 55 A C 2.803 180.197 177.584 -0.317 0.000 1.181 55 A CA 2.126 54.135 52.037 -0.046 0.000 0.620 55 A CB -0.737 18.337 19.000 0.122 0.000 0.819 55 A HN 0.711 nan 8.150 nan 0.000 0.442 56 A N -0.503 122.007 122.820 -0.517 0.000 1.877 56 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 56 A C 2.232 179.219 177.584 -0.995 0.000 1.186 56 A CA 1.814 53.178 52.037 -1.122 0.000 0.620 56 A CB -0.984 17.503 19.000 -0.855 0.000 0.822 56 A HN 0.386 nan 8.150 nan 0.000 0.443 57 V N -0.116 119.357 119.914 -0.736 0.000 2.295 57 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 57 V C 3.066 178.829 176.094 -0.551 0.000 1.049 57 V CA 2.029 63.894 62.300 -0.724 0.000 1.024 57 V CB -1.255 30.091 31.823 -0.794 0.000 0.648 57 V HN 0.629 nan 8.190 nan 0.000 0.447 58 A N -0.119 122.445 122.820 -0.427 0.000 1.877 58 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 58 A C 2.428 179.785 177.584 -0.378 0.000 1.186 58 A CA 2.199 54.066 52.037 -0.284 0.000 0.620 58 A CB -0.834 18.084 19.000 -0.136 0.000 0.822 58 A HN 0.569 nan 8.150 nan 0.000 0.443 59 A N -0.360 122.011 122.820 -0.748 0.000 1.858 59 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 59 A C 1.769 178.996 177.584 -0.596 0.000 1.190 59 A CA 1.540 52.851 52.037 -1.209 0.000 0.617 59 A CB -0.457 17.607 19.000 -1.559 0.000 0.827 59 A HN 0.454 nan 8.150 nan 0.000 0.443 60 E N 0.454 120.318 120.200 -0.559 0.000 2.512 60 E HA -0.032 4.317 4.350 -0.001 0.000 0.195 60 E C 1.124 177.633 176.600 -0.152 0.000 1.083 60 E CA 0.867 57.085 56.400 -0.304 0.000 0.873 60 E CB -0.144 29.291 29.700 -0.441 0.000 0.897 60 E HN 0.709 nan 8.360 nan 0.000 0.514 61 S N -1.467 114.162 115.700 -0.118 0.000 2.730 61 S HA 0.162 4.631 4.470 -0.001 0.000 0.244 61 S C 1.252 175.947 174.600 0.160 0.000 1.022 61 S CA 0.209 58.445 58.200 0.060 0.000 1.014 61 S CB 0.389 63.688 63.200 0.166 0.000 0.963 61 S HN 0.133 nan 8.310 nan 0.000 0.540 62 S N 1.367 117.106 115.700 0.065 0.000 4.567 62 S HA 0.176 4.645 4.470 -0.001 0.000 0.167 62 S C 1.302 175.924 174.600 0.037 0.000 1.007 62 S CA 0.627 58.883 58.200 0.094 0.000 1.212 62 S CB -0.154 63.144 63.200 0.162 0.000 1.741 62 S HN 0.578 nan 8.310 nan 0.000 0.689 63 T N -1.102 113.486 114.554 0.057 0.000 3.009 63 T HA 0.498 4.847 4.350 -0.001 0.000 0.267 63 T C 0.781 175.535 174.700 0.089 0.000 0.942 63 T CA 0.427 62.577 62.100 0.082 0.000 0.883 63 T CB 0.253 69.220 68.868 0.165 0.000 1.192 63 T HN 0.748 nan 8.240 nan 0.000 0.524 64 G N 0.249 109.064 108.800 0.026 0.000 2.509 64 G HA2 0.588 4.548 3.960 -0.001 0.000 0.328 64 G HA3 0.588 4.548 3.960 -0.001 0.000 0.328 64 G C -0.943 174.014 174.900 0.095 0.000 1.194 64 G CA -0.318 44.830 45.100 0.079 0.000 0.967 64 G HN 0.280 nan 8.290 nan 0.000 0.488 65 T N -1.366 113.284 114.554 0.161 0.000 2.693 65 T HA 0.395 4.744 4.350 -0.001 0.000 0.278 65 T C 0.841 175.709 174.700 0.280 0.000 0.994 65 T CA -0.381 61.864 62.100 0.241 0.000 1.033 65 T CB 0.798 69.756 68.868 0.151 0.000 1.342 65 T HN 0.690 nan 8.240 nan 0.000 0.538 66 W N 0.839 122.251 121.300 0.187 0.000 2.465 66 W HA 0.213 4.872 4.660 -0.001 0.000 0.268 66 W C 0.351 176.845 176.519 -0.042 0.000 1.242 66 W CA 0.785 58.182 57.345 0.087 0.000 1.248 66 W CB -1.170 28.356 29.460 0.110 0.000 1.118 66 W HN 0.546 nan 8.180 nan 0.000 0.587 67 T N 0.730 114.808 114.554 -0.794 0.000 2.883 67 T HA 0.338 4.687 4.350 -0.001 0.000 0.296 67 T C -0.474 173.994 174.700 -0.387 0.000 1.117 67 T CA -0.382 61.273 62.100 -0.742 0.000 1.006 67 T CB 1.775 69.820 68.868 -1.372 0.000 1.191 67 T HN -0.208 nan 8.240 nan 0.000 0.508 68 T N 2.524 116.955 114.554 -0.204 0.000 2.870 68 T HA 0.441 4.791 4.350 -0.001 0.000 0.300 68 T C 0.138 174.903 174.700 0.108 0.000 0.989 68 T CA -0.339 61.754 62.100 -0.013 0.000 1.139 68 T CB 0.063 68.963 68.868 0.052 0.000 0.920 68 T HN 0.656 nan 8.240 nan 0.000 0.537 69 V N 3.324 123.267 119.914 0.047 0.000 2.459 69 V HA 0.453 4.572 4.120 -0.001 0.000 0.295 69 V C 1.200 177.171 176.094 -0.206 0.000 1.029 69 V CA -1.196 61.048 62.300 -0.095 0.000 0.874 69 V CB 1.257 32.934 31.823 -0.243 0.000 0.985 69 V HN 1.044 nan 8.190 nan 0.000 0.438 70 W N 2.872 123.768 121.300 -0.672 0.000 2.392 70 W HA -0.133 4.526 4.660 -0.002 0.000 0.279 70 W C 1.482 177.793 176.519 -0.348 0.000 1.225 70 W CA 1.599 58.418 57.345 -0.878 0.000 1.233 70 W CB -1.765 26.812 29.460 -1.472 0.000 1.122 70 W HN 0.765 nan 8.180 nan 0.000 0.561 71 T N -0.826 113.083 114.554 -1.077 0.000 2.897 71 T HA -0.252 4.097 4.350 -0.001 0.000 0.271 71 T C 1.126 175.618 174.700 -0.346 0.000 1.084 71 T CA 1.730 63.285 62.100 -0.909 0.000 1.123 71 T CB -0.651 67.619 68.868 -0.998 0.000 0.865 71 T HN -0.037 nan 8.240 nan 0.000 0.496 72 D N 1.914 122.185 120.400 -0.215 0.000 2.182 72 D HA -0.027 4.612 4.640 -0.001 0.000 0.201 72 D C 2.332 178.620 176.300 -0.020 0.000 0.986 72 D CA 1.310 55.263 54.000 -0.079 0.000 0.847 72 D CB -0.893 39.895 40.800 -0.019 0.000 0.942 72 D HN 0.614 nan 8.370 nan 0.000 0.467 73 G N 0.134 108.941 108.800 0.012 0.000 2.509 73 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.218 73 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.218 73 G C 1.610 176.542 174.900 0.055 0.000 1.124 73 G CA 0.038 45.174 45.100 0.060 0.000 0.776 73 G HN 0.277 nan 8.290 nan 0.000 0.547 74 L N -0.336 120.903 121.223 0.028 0.000 2.418 74 L HA 0.165 4.504 4.340 -0.001 0.000 0.218 74 L C 1.760 178.644 176.870 0.025 0.000 1.125 74 L CA 0.513 55.372 54.840 0.032 0.000 0.835 74 L CB 0.019 42.081 42.059 0.006 0.000 0.953 74 L HN 0.227 nan 8.230 nan 0.000 0.454 75 T N -2.497 112.071 114.554 0.024 0.000 2.678 75 T HA 0.291 4.640 4.350 -0.001 0.000 0.260 75 T C -0.435 174.322 174.700 0.095 0.000 0.932 75 T CA -0.455 61.689 62.100 0.074 0.000 1.043 75 T CB 1.909 70.816 68.868 0.065 0.000 1.413 75 T HN -0.133 nan 8.240 nan 0.000 0.568 76 S N 1.452 117.251 115.700 0.164 0.000 2.577 76 S HA 0.371 4.840 4.470 -0.001 0.000 0.294 76 S C 0.867 175.523 174.600 0.094 0.000 1.161 76 S CA -0.687 57.559 58.200 0.076 0.000 1.143 76 S CB 0.283 63.478 63.200 -0.007 0.000 0.991 76 S HN 0.568 nan 8.310 nan 0.000 0.475 77 L N 4.165 125.423 121.223 0.059 0.000 2.079 77 L HA -0.038 4.301 4.340 -0.001 0.000 0.210 77 L C 1.925 178.775 176.870 -0.033 0.000 1.081 77 L CA 1.950 56.815 54.840 0.042 0.000 0.752 77 L CB -0.401 41.649 42.059 -0.016 0.000 0.896 77 L HN 0.627 nan 8.230 nan 0.000 0.433 78 D N -1.019 119.336 120.400 -0.075 0.000 2.149 78 D HA -0.248 4.391 4.640 -0.001 0.000 0.198 78 D C 2.260 178.471 176.300 -0.147 0.000 0.990 78 D CA 1.180 55.113 54.000 -0.111 0.000 0.839 78 D CB -0.064 40.683 40.800 -0.088 0.000 0.948 78 D HN 0.359 nan 8.370 nan 0.000 0.460 79 R N -0.661 119.709 120.500 -0.216 0.000 2.119 79 R HA -0.113 4.226 4.340 -0.001 0.000 0.222 79 R C 1.536 177.542 176.300 -0.490 0.000 1.088 79 R CA 0.983 56.838 56.100 -0.407 0.000 0.984 79 R CB 0.059 29.973 30.300 -0.644 0.000 0.884 79 R HN 0.203 nan 8.270 nan 0.000 0.447 80 Y N 0.759 121.037 120.300 -0.037 0.000 2.524 80 Y HA 0.140 4.689 4.550 -0.001 0.000 0.270 80 Y C 0.304 176.191 175.900 -0.022 0.000 1.094 80 Y CA -0.170 57.911 58.100 -0.033 0.000 1.276 80 Y CB 0.051 38.492 38.460 -0.031 0.000 1.130 80 Y HN -0.046 nan 8.280 nan 0.000 0.536 81 K N 1.298 121.761 120.400 0.104 0.000 2.469 81 K HA 0.266 4.585 4.320 -0.001 0.000 0.274 81 K C 0.576 177.199 176.600 0.039 0.000 0.983 81 K CA 0.291 56.648 56.287 0.116 0.000 0.974 81 K CB 0.409 32.910 32.500 0.002 0.000 0.913 81 K HN 0.140 nan 8.250 nan 0.000 0.493 82 G N 1.891 110.747 108.800 0.092 0.000 2.476 82 G HA2 0.389 4.348 3.960 -0.001 0.000 0.286 82 G HA3 0.389 4.348 3.960 -0.001 0.000 0.286 82 G C -0.946 173.904 174.900 -0.084 0.000 1.177 82 G CA -1.057 43.966 45.100 -0.127 0.000 0.870 82 G HN 0.620 nan 8.290 nan 0.000 0.528 83 R N -0.101 120.278 120.500 -0.201 0.000 2.532 83 R HA 0.325 4.664 4.340 -0.001 0.000 0.297 83 R C -1.063 175.268 176.300 0.053 0.000 0.984 83 R CA -0.606 55.429 56.100 -0.107 0.000 0.884 83 R CB 1.864 31.947 30.300 -0.362 0.000 1.182 83 R HN 0.515 nan 8.270 nan 0.000 0.442 84 C N 5.314 124.676 119.300 0.102 0.000 2.383 84 C HA 0.236 4.695 4.460 -0.001 0.000 0.350 84 C C 1.004 176.110 174.990 0.192 0.000 1.173 84 C CA -0.561 58.542 59.018 0.142 0.000 1.645 84 C CB -1.269 26.571 27.740 0.168 0.000 2.221 84 C HN 0.990 nan 8.230 nan 0.000 0.528 85 Y N 2.031 122.421 120.300 0.151 0.000 2.457 85 Y HA 0.498 5.047 4.550 -0.001 0.000 0.263 85 Y C 0.295 176.283 175.900 0.146 0.000 1.164 85 Y CA -0.327 57.848 58.100 0.125 0.000 1.274 85 Y CB -0.183 38.416 38.460 0.233 0.000 1.097 85 Y HN 0.570 nan 8.280 nan 0.000 0.523 86 D N 0.161 120.470 120.400 -0.151 0.000 2.745 86 D HA 0.440 5.080 4.640 -0.001 0.000 0.221 86 D C -1.697 174.708 176.300 0.174 0.000 1.237 86 D CA -0.418 53.586 54.000 0.006 0.000 0.781 86 D CB 1.558 42.264 40.800 -0.157 0.000 1.575 86 D HN 0.135 nan 8.370 nan 0.000 0.482 87 I N 2.287 122.985 120.570 0.212 0.000 2.466 87 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 87 I C -0.618 175.635 176.117 0.226 0.000 1.026 87 I CA -0.772 60.645 61.300 0.195 0.000 1.078 87 I CB 2.099 40.142 38.000 0.073 0.000 1.249 87 I HN 0.327 nan 8.210 nan 0.000 0.429 88 E N 8.454 128.820 120.200 0.277 0.000 2.210 88 E HA 0.525 4.874 4.350 -0.001 0.000 0.266 88 E C -2.726 174.012 176.600 0.230 0.000 0.883 88 E CA -2.086 54.464 56.400 0.249 0.000 0.761 88 E CB 2.565 32.447 29.700 0.305 0.000 1.156 88 E HN 0.181 nan 8.360 nan 0.000 0.412 89 P HA 0.055 nan 4.420 nan 0.000 0.275 89 P C -0.913 176.378 177.300 -0.015 0.000 1.227 89 P CA -0.413 62.712 63.100 0.042 0.000 0.781 89 P CB 0.924 32.642 31.700 0.029 0.000 0.906 90 V N 6.023 125.875 119.914 -0.103 0.000 2.432 90 V HA 0.198 4.317 4.120 -0.001 0.000 0.271 90 V C -1.946 174.111 176.094 -0.061 0.000 1.046 90 V CA -1.677 60.591 62.300 -0.053 0.000 0.945 90 V CB 0.602 32.392 31.823 -0.054 0.000 0.992 90 V HN 0.552 nan 8.190 nan 0.000 0.471 91 P HA 0.183 nan 4.420 nan 0.000 0.262 91 P C 0.941 178.223 177.300 -0.030 0.000 1.182 91 P CA 1.271 64.354 63.100 -0.028 0.000 0.761 91 P CB 0.523 32.212 31.700 -0.019 0.000 0.795 92 G N 1.185 109.966 108.800 -0.031 0.000 2.162 92 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 92 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 92 G C -0.056 174.821 174.900 -0.037 0.000 0.976 92 G CA -0.226 44.858 45.100 -0.026 0.000 0.655 92 G HN 0.534 nan 8.290 nan 0.000 0.533 93 E N -0.227 119.934 120.200 -0.065 0.000 2.238 93 E HA 0.455 4.805 4.350 -0.001 0.000 0.267 93 E C -0.135 176.387 176.600 -0.131 0.000 0.887 93 E CA -0.781 55.566 56.400 -0.089 0.000 0.769 93 E CB 1.625 31.261 29.700 -0.106 0.000 1.187 93 E HN 0.046 nan 8.360 nan 0.000 0.416 94 D N 0.579 120.915 120.400 -0.106 0.000 2.338 94 D HA -0.029 4.610 4.640 -0.001 0.000 0.208 94 D C 0.618 176.836 176.300 -0.136 0.000 0.997 94 D CA 0.651 54.591 54.000 -0.100 0.000 0.880 94 D CB 0.357 41.133 40.800 -0.040 0.000 0.980 94 D HN 0.233 nan 8.370 nan 0.000 0.509 95 N N 0.235 118.853 118.700 -0.137 0.000 2.451 95 N HA 0.079 4.818 4.740 -0.001 0.000 0.271 95 N C -1.139 174.298 175.510 -0.122 0.000 1.410 95 N CA -0.042 52.962 53.050 -0.076 0.000 0.884 95 N CB 0.491 38.995 38.487 0.028 0.000 1.332 95 N HN -0.093 nan 8.380 nan 0.000 0.498 96 Q N 0.492 120.071 119.800 -0.367 0.000 2.337 96 Q HA 0.392 4.731 4.340 -0.001 0.000 0.270 96 Q C -1.573 174.145 176.000 -0.471 0.000 1.043 96 Q CA -0.675 54.987 55.803 -0.235 0.000 0.794 96 Q CB 1.641 30.309 28.738 -0.117 0.000 1.281 96 Q HN 0.223 nan 8.270 nan 0.000 0.446 97 Y N 1.297 121.593 120.300 -0.006 0.000 2.553 97 Y HA 0.465 5.014 4.550 -0.001 0.000 0.347 97 Y C -0.362 175.524 175.900 -0.023 0.000 1.019 97 Y CA -1.127 56.970 58.100 -0.005 0.000 1.032 97 Y CB 1.361 39.811 38.460 -0.017 0.000 1.284 97 Y HN 0.425 nan 8.280 nan 0.000 0.466 98 I N 2.543 123.196 120.570 0.139 0.000 2.307 98 I HA 0.442 4.612 4.170 -0.001 0.000 0.289 98 I C -0.026 176.034 176.117 -0.095 0.000 1.021 98 I CA -0.709 60.569 61.300 -0.036 0.000 1.224 98 I CB 0.465 38.432 38.000 -0.054 0.000 1.376 98 I HN 0.722 nan 8.210 nan 0.000 0.470 99 A N 7.587 130.340 122.820 -0.113 0.000 2.260 99 A HA 0.586 4.905 4.320 -0.001 0.000 0.308 99 A C -1.098 176.409 177.584 -0.128 0.000 1.254 99 A CA -0.345 51.656 52.037 -0.061 0.000 0.874 99 A CB 0.144 19.115 19.000 -0.048 0.000 1.153 99 A HN 0.525 nan 8.150 nan 0.000 0.527 100 Y N 1.769 122.031 120.300 -0.063 0.000 2.326 100 Y HA 0.463 5.013 4.550 -0.001 0.000 0.337 100 Y C 0.201 175.998 175.900 -0.171 0.000 1.023 100 Y CA -0.265 57.747 58.100 -0.146 0.000 1.143 100 Y CB 1.594 39.735 38.460 -0.531 0.000 1.183 100 Y HN 0.388 nan 8.280 nan 0.000 0.485 101 V N 3.035 123.124 119.914 0.291 0.000 2.604 101 V HA 0.794 4.913 4.120 -0.001 0.000 0.305 101 V C -0.353 175.910 176.094 0.282 0.000 1.043 101 V CA -1.096 61.336 62.300 0.221 0.000 0.888 101 V CB 1.671 33.541 31.823 0.078 0.000 0.995 101 V HN 0.844 nan 8.190 nan 0.000 0.429 102 A N 4.157 127.077 122.820 0.166 0.000 2.304 102 A HA 0.880 5.199 4.320 -0.001 0.000 0.323 102 A C -1.294 176.188 177.584 -0.170 0.000 1.195 102 A CA -0.332 51.755 52.037 0.084 0.000 0.826 102 A CB 0.574 19.635 19.000 0.102 0.000 1.184 102 A HN 0.724 nan 8.150 nan 0.000 0.496 106 D N 1.610 122.079 120.400 0.116 0.000 2.265 106 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 106 D C 1.992 178.312 176.300 0.033 0.000 0.977 106 D CA 1.288 55.360 54.000 0.121 0.000 0.871 106 D CB 0.032 40.962 40.800 0.217 0.000 0.925 106 D HN 0.429 nan 8.370 nan 0.000 0.485 107 L N -0.837 120.307 121.223 -0.132 0.000 2.478 107 L HA 0.043 4.382 4.340 -0.001 0.000 0.223 107 L C 0.085 176.570 176.870 -0.642 0.000 1.140 107 L CA 0.206 54.788 54.840 -0.430 0.000 0.842 107 L CB -0.127 41.546 42.059 -0.644 0.000 0.953 107 L HN -0.098 nan 8.230 nan 0.000 0.452 108 F N -0.324 119.588 119.950 -0.063 0.000 2.450 108 F HA 0.316 4.842 4.527 -0.001 0.000 0.332 108 F C 0.641 176.471 175.800 0.051 0.000 1.093 108 F CA -1.192 56.769 58.000 -0.066 0.000 1.003 108 F CB 0.995 39.791 39.000 -0.340 0.000 1.151 108 F HN -0.183 nan 8.300 nan 0.000 0.474 109 E N 1.653 122.017 120.200 0.274 0.000 2.316 109 E HA 0.150 4.500 4.350 -0.001 0.000 0.275 109 E C -0.816 175.923 176.600 0.231 0.000 1.029 109 E CA -0.609 55.900 56.400 0.182 0.000 0.871 109 E CB 0.605 30.368 29.700 0.105 0.000 1.022 109 E HN 0.517 nan 8.360 nan 0.000 0.418 110 E N 2.424 122.700 120.200 0.126 0.000 2.452 110 E HA 0.161 4.511 4.350 -0.001 0.000 0.261 110 E C 0.889 177.252 176.600 -0.395 0.000 0.987 110 E CA 1.306 57.685 56.400 -0.035 0.000 0.926 110 E CB 0.519 30.192 29.700 -0.044 0.000 0.934 110 E HN 0.808 nan 8.360 nan 0.000 0.452 111 G N 2.572 110.687 108.800 -1.142 0.000 2.187 111 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.261 111 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.261 111 G C 0.293 174.648 174.900 -0.909 0.000 1.000 111 G CA 0.624 44.689 45.100 -1.726 0.000 0.718 111 G HN 0.529 nan 8.290 nan 0.000 0.519 112 S N -0.635 114.832 115.700 -0.389 0.000 2.601 112 S HA 0.532 5.002 4.470 -0.001 0.000 0.312 112 S C 1.461 176.197 174.600 0.226 0.000 1.107 112 S CA 0.064 58.280 58.200 0.027 0.000 1.129 112 S CB 1.323 64.553 63.200 0.049 0.000 0.982 112 S HN 0.521 nan 8.310 nan 0.000 0.469 113 V N 4.876 124.898 119.914 0.181 0.000 2.427 113 V HA -0.114 4.005 4.120 -0.001 0.000 0.248 113 V C 2.572 178.518 176.094 -0.247 0.000 1.051 113 V CA 2.373 64.589 62.300 -0.141 0.000 1.048 113 V CB -0.965 30.472 31.823 -0.642 0.000 0.666 113 V HN 0.841 nan 8.190 nan 0.000 0.456 114 T N 0.101 114.580 114.554 -0.124 0.000 2.684 114 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 114 T C 1.927 176.690 174.700 0.105 0.000 1.036 114 T CA 1.937 64.038 62.100 0.002 0.000 1.148 114 T CB -0.455 68.466 68.868 0.088 0.000 0.863 114 T HN 0.567 nan 8.240 nan 0.000 0.436 115 N N 0.567 119.351 118.700 0.140 0.000 2.188 115 N HA -0.061 4.678 4.740 -0.001 0.000 0.184 115 N C 2.105 177.783 175.510 0.281 0.000 1.018 115 N CA 1.048 54.212 53.050 0.189 0.000 0.858 115 N CB -0.212 38.389 38.487 0.191 0.000 0.989 115 N HN 0.400 nan 8.380 nan 0.000 0.426 116 M N -0.348 119.456 119.600 0.341 0.000 2.117 116 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 116 M C 1.458 177.944 176.300 0.310 0.000 1.065 116 M CA 1.518 57.033 55.300 0.358 0.000 1.114 116 M CB -0.146 32.572 32.600 0.195 0.000 1.361 116 M HN 0.022 nan 8.290 nan 0.000 0.408 117 F N 0.517 120.469 119.950 0.004 0.000 2.146 117 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 117 F C 2.517 178.347 175.800 0.050 0.000 1.096 117 F CA 1.709 59.708 58.000 -0.001 0.000 1.275 117 F CB -1.242 37.741 39.000 -0.029 0.000 1.008 117 F HN 0.166 nan 8.300 nan 0.000 0.480 118 T N -1.022 113.685 114.554 0.254 0.000 2.699 118 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 118 T C 2.343 177.117 174.700 0.122 0.000 1.036 118 T CA 1.822 64.021 62.100 0.165 0.000 1.147 118 T CB -0.437 68.511 68.868 0.133 0.000 0.862 118 T HN 0.152 nan 8.240 nan 0.000 0.446 119 S N 0.646 116.413 115.700 0.111 0.000 2.325 119 S HA 0.113 4.582 4.470 -0.001 0.000 0.214 119 S C 2.080 176.713 174.600 0.055 0.000 1.031 119 S CA 0.710 58.941 58.200 0.051 0.000 0.972 119 S CB -0.310 62.872 63.200 -0.030 0.000 0.908 119 S HN 0.409 nan 8.310 nan 0.000 0.453 120 I N 1.674 122.251 120.570 0.012 0.000 2.286 120 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 120 I C 1.600 177.870 176.117 0.255 0.000 1.115 120 I CA 1.127 62.459 61.300 0.054 0.000 1.392 120 I CB -0.230 37.697 38.000 -0.121 0.000 1.065 120 I HN 0.265 nan 8.210 nan 0.000 0.418 121 V N -3.143 116.857 119.914 0.144 0.000 3.252 121 V HA 0.473 4.592 4.120 -0.001 0.000 0.320 121 V C 1.594 177.774 176.094 0.145 0.000 1.459 121 V CA 0.238 62.666 62.300 0.215 0.000 1.095 121 V CB -0.334 31.381 31.823 -0.180 0.000 0.997 121 V HN 0.217 nan 8.190 nan 0.000 0.469 122 G N 1.922 110.815 108.800 0.154 0.000 2.453 122 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.215 122 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.215 122 G C 1.199 176.198 174.900 0.165 0.000 1.201 122 G CA 1.492 46.675 45.100 0.137 0.000 0.784 122 G HN 0.556 nan 8.290 nan 0.000 0.545 123 N N -0.517 118.305 118.700 0.203 0.000 2.360 123 N HA -0.005 4.734 4.740 -0.001 0.000 0.211 123 N C 2.299 178.021 175.510 0.353 0.000 1.147 123 N CA 0.905 54.107 53.050 0.252 0.000 0.866 123 N CB 0.166 38.805 38.487 0.254 0.000 1.206 123 N HN 0.277 nan 8.380 nan 0.000 0.478 124 V N -0.677 119.374 119.914 0.229 0.000 2.546 124 V HA -0.162 3.958 4.120 -0.001 0.000 0.254 124 V C 1.701 177.850 176.094 0.093 0.000 1.076 124 V CA 1.448 63.754 62.300 0.011 0.000 1.087 124 V CB -1.275 30.340 31.823 -0.347 0.000 0.674 124 V HN -0.047 nan 8.190 nan 0.000 0.470 125 F N 2.334 122.337 119.950 0.089 0.000 2.546 125 F HA 0.280 4.806 4.527 -0.001 0.000 0.298 125 F C 2.307 178.233 175.800 0.210 0.000 1.120 125 F CA 1.087 59.168 58.000 0.135 0.000 1.456 125 F CB -0.725 38.342 39.000 0.112 0.000 1.088 125 F HN 0.351 nan 8.300 nan 0.000 0.572 126 G N -1.718 107.298 108.800 0.361 0.000 3.126 126 G HA2 0.052 4.011 3.960 -0.001 0.000 0.224 126 G HA3 0.052 4.011 3.960 -0.001 0.000 0.224 126 G C 0.129 175.118 174.900 0.148 0.000 1.142 126 G CA -0.210 45.023 45.100 0.221 0.000 0.759 126 G HN 0.007 nan 8.290 nan 0.000 0.550 127 F N 1.459 121.417 119.950 0.014 0.000 2.578 127 F HA 0.215 4.741 4.527 -0.001 0.000 0.376 127 F C 1.742 177.534 175.800 -0.013 0.000 1.085 127 F CA 0.056 58.046 58.000 -0.016 0.000 1.260 127 F CB 1.166 40.129 39.000 -0.062 0.000 1.095 127 F HN -0.048 nan 8.300 nan 0.000 0.573 128 K N 2.650 123.059 120.400 0.016 0.000 2.147 128 K HA -0.159 4.160 4.320 -0.001 0.000 0.205 128 K C 2.033 178.673 176.600 0.066 0.000 1.049 128 K CA 1.232 57.530 56.287 0.018 0.000 0.936 128 K CB -0.183 32.297 32.500 -0.034 0.000 0.722 128 K HN 0.722 nan 8.250 nan 0.000 0.446 129 A N 1.350 124.248 122.820 0.129 0.000 2.125 129 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 129 A C 0.839 178.458 177.584 0.059 0.000 1.156 129 A CA 0.855 52.955 52.037 0.105 0.000 0.671 129 A CB -0.612 18.479 19.000 0.152 0.000 0.794 129 A HN 0.286 nan 8.150 nan 0.000 0.459 130 L N -6.217 115.045 121.223 0.065 0.000 2.354 130 L HA 0.705 5.044 4.340 -0.001 0.000 0.264 130 L C 0.451 177.349 176.870 0.047 0.000 1.008 130 L CA -0.816 54.041 54.840 0.030 0.000 0.819 130 L CB 1.530 43.575 42.059 -0.022 0.000 1.339 130 L HN -0.020 nan 8.230 nan 0.000 0.420 131 R N 1.428 121.954 120.500 0.044 0.000 2.206 131 R HA 0.701 5.040 4.340 -0.001 0.000 0.198 131 R C -0.016 176.326 176.300 0.069 0.000 0.986 131 R CA 0.616 56.743 56.100 0.044 0.000 1.029 131 R CB 0.485 30.807 30.300 0.036 0.000 0.966 131 R HN 0.838 nan 8.270 nan 0.000 0.487 132 A N 0.841 123.728 122.820 0.112 0.000 2.605 132 A HA 0.617 4.937 4.320 -0.001 0.000 0.294 132 A C -2.074 175.616 177.584 0.178 0.000 1.062 132 A CA -0.618 51.572 52.037 0.254 0.000 0.682 132 A CB 1.738 20.857 19.000 0.198 0.000 1.278 132 A HN 0.040 nan 8.150 nan 0.000 0.410 133 L N 0.715 122.062 121.223 0.208 0.000 2.513 133 L HA 0.802 5.141 4.340 -0.001 0.000 0.261 133 L C -0.738 176.036 176.870 -0.159 0.000 0.945 133 L CA -0.087 54.639 54.840 -0.190 0.000 0.848 133 L CB 1.954 43.612 42.059 -0.667 0.000 1.334 133 L HN 0.851 nan 8.230 nan 0.000 0.407 134 R N 4.228 124.730 120.500 0.002 0.000 2.533 134 R HA 0.529 4.869 4.340 -0.001 0.000 0.288 134 R C -1.876 174.489 176.300 0.108 0.000 1.039 134 R CA -0.872 55.313 56.100 0.143 0.000 0.909 134 R CB 1.674 32.031 30.300 0.095 0.000 1.195 134 R HN 0.664 nan 8.270 nan 0.000 0.438 135 L N 4.835 126.147 121.223 0.149 0.000 2.325 135 L HA 0.216 4.555 4.340 -0.001 0.000 0.284 135 L C 0.801 177.566 176.870 -0.176 0.000 1.089 135 L CA 0.583 55.319 54.840 -0.173 0.000 0.836 135 L CB 0.984 42.926 42.059 -0.194 0.000 1.184 135 L HN 0.704 nan 8.230 nan 0.000 0.444 136 E N 2.280 122.284 120.200 -0.326 0.000 2.140 136 E HA 0.061 4.410 4.350 -0.001 0.000 0.191 136 E C -0.128 176.270 176.600 -0.337 0.000 0.973 136 E CA 0.585 56.762 56.400 -0.372 0.000 0.829 136 E CB 0.351 29.554 29.700 -0.829 0.000 0.781 136 E HN 0.698 nan 8.360 nan 0.000 0.466 137 D N -1.234 118.966 120.400 -0.334 0.000 2.622 137 D HA 0.408 5.048 4.640 -0.001 0.000 0.255 137 D C -1.513 174.841 176.300 0.090 0.000 1.246 137 D CA -0.486 53.476 54.000 -0.063 0.000 0.795 137 D CB 1.385 42.188 40.800 0.004 0.000 1.369 137 D HN -0.155 nan 8.370 nan 0.000 0.425 138 L N 1.200 122.497 121.223 0.123 0.000 2.431 138 L HA 0.494 4.833 4.340 -0.001 0.000 0.266 138 L C -0.352 176.437 176.870 -0.135 0.000 0.978 138 L CA -0.916 53.898 54.840 -0.043 0.000 0.822 138 L CB 2.311 44.294 42.059 -0.126 0.000 1.310 138 L HN 0.186 nan 8.230 nan 0.000 0.409 139 R N 4.195 124.412 120.500 -0.471 0.000 2.204 139 R HA 0.379 4.719 4.340 -0.001 0.000 0.341 139 R C -0.987 175.109 176.300 -0.340 0.000 1.035 139 R CA -0.635 55.184 56.100 -0.467 0.000 0.887 139 R CB 0.444 30.285 30.300 -0.766 0.000 1.114 139 R HN 0.434 nan 8.270 nan 0.000 0.473 140 I N 7.886 128.255 120.570 -0.335 0.000 2.291 140 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 140 I C -1.907 174.061 176.117 -0.248 0.000 1.064 140 I CA -2.784 58.345 61.300 -0.285 0.000 1.269 140 I CB 0.958 38.730 38.000 -0.381 0.000 1.418 140 I HN 0.264 nan 8.210 nan 0.000 0.485 141 P HA 0.220 nan 4.420 nan 0.000 0.275 141 P C -2.295 174.997 177.300 -0.013 0.000 1.228 141 P CA -1.448 61.610 63.100 -0.069 0.000 0.786 141 P CB 0.622 32.307 31.700 -0.025 0.000 0.927 142 P HA -0.200 nan 4.420 nan 0.000 0.216 142 P C 1.516 178.864 177.300 0.079 0.000 1.150 142 P CA 2.222 65.343 63.100 0.035 0.000 0.843 142 P CB -0.426 31.300 31.700 0.043 0.000 0.787 143 A N -2.103 120.771 122.820 0.091 0.000 2.019 143 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 143 A C 2.151 179.862 177.584 0.212 0.000 1.164 143 A CA 1.393 53.505 52.037 0.124 0.000 0.644 143 A CB -1.570 17.493 19.000 0.106 0.000 0.805 143 A HN 0.174 nan 8.150 nan 0.000 0.449 144 Y N -0.374 119.966 120.300 0.066 0.000 2.389 144 Y HA 0.055 4.605 4.550 -0.001 0.000 0.292 144 Y C 2.295 178.344 175.900 0.248 0.000 1.117 144 Y CA 0.721 58.900 58.100 0.132 0.000 1.195 144 Y CB -0.209 38.287 38.460 0.061 0.000 1.076 144 Y HN 0.035 nan 8.280 nan 0.000 0.548 145 V N 0.946 120.931 119.914 0.118 0.000 2.324 145 V HA -0.327 3.792 4.120 -0.001 0.000 0.250 145 V C 2.240 178.436 176.094 0.170 0.000 1.060 145 V CA 2.116 64.457 62.300 0.069 0.000 1.042 145 V CB -0.515 31.346 31.823 0.062 0.000 0.650 145 V HN 0.244 nan 8.190 nan 0.000 0.450 146 K N 0.523 121.002 120.400 0.132 0.000 2.442 146 K HA -0.104 4.215 4.320 -0.001 0.000 0.198 146 K C 2.040 178.684 176.600 0.073 0.000 1.044 146 K CA 1.586 57.935 56.287 0.103 0.000 0.948 146 K CB -0.805 31.744 32.500 0.081 0.000 0.762 146 K HN 0.763 nan 8.250 nan 0.000 0.472 147 T N -2.036 112.549 114.554 0.053 0.000 3.148 147 T HA 0.084 4.434 4.350 -0.001 0.000 0.253 147 T C 0.433 174.950 174.700 -0.304 0.000 1.134 147 T CA -0.155 61.870 62.100 -0.125 0.000 1.051 147 T CB -0.235 68.504 68.868 -0.216 0.000 0.959 147 T HN -0.165 nan 8.240 nan 0.000 0.525 148 F N 0.220 120.082 119.950 -0.146 0.000 2.450 148 F HA 0.559 5.086 4.527 -0.001 0.000 0.332 148 F C 1.247 177.001 175.800 -0.075 0.000 1.093 148 F CA -1.509 56.415 58.000 -0.126 0.000 1.003 148 F CB 1.688 40.597 39.000 -0.152 0.000 1.151 148 F HN -0.272 nan 8.300 nan 0.000 0.474 149 V N 2.054 122.017 119.914 0.082 0.000 2.358 149 V HA 0.050 4.169 4.120 -0.001 0.000 0.246 149 V C 1.329 177.445 176.094 0.037 0.000 1.047 149 V CA 1.536 63.854 62.300 0.030 0.000 1.035 149 V CB -1.235 30.585 31.823 -0.004 0.000 0.658 149 V HN 1.152 nan 8.190 nan 0.000 0.452 153 H N -1.033 118.011 119.070 -0.042 0.000 1.855 153 H HA 0.556 5.111 4.556 -0.001 0.000 0.178 153 H C 0.784 176.101 175.328 -0.018 0.000 0.923 153 H CA 0.641 56.675 56.048 -0.024 0.000 0.993 153 H CB 0.437 30.189 29.762 -0.017 0.000 1.078 153 H HN 0.343 nan 8.280 nan 0.000 0.349 154 G N 0.492 109.353 108.800 0.102 0.000 2.662 154 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.686 154 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.686 154 G C 0.605 175.551 174.900 0.076 0.000 1.271 154 G CA -0.220 44.908 45.100 0.046 0.000 0.816 154 G HN 0.231 nan 8.290 nan 0.000 0.608 155 I N 0.361 120.963 120.570 0.053 0.000 2.087 155 I HA -0.318 3.851 4.170 -0.001 0.000 0.240 155 I C 3.017 179.187 176.117 0.088 0.000 1.054 155 I CA 2.498 63.840 61.300 0.069 0.000 1.311 155 I CB -0.362 37.668 38.000 0.049 0.000 1.024 155 I HN 0.652 nan 8.210 nan 0.000 0.402 156 Q N 0.283 120.134 119.800 0.085 0.000 2.030 156 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 156 Q C 2.295 178.366 176.000 0.119 0.000 0.986 156 Q CA 1.630 57.498 55.803 0.107 0.000 0.843 156 Q CB -0.724 28.066 28.738 0.087 0.000 0.904 156 Q HN 0.368 nan 8.270 nan 0.000 0.420 157 V N 0.792 120.770 119.914 0.107 0.000 2.343 157 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 157 V C 2.223 178.367 176.094 0.083 0.000 1.051 157 V CA 2.110 64.478 62.300 0.113 0.000 1.036 157 V CB -0.599 31.319 31.823 0.158 0.000 0.654 157 V HN 0.461 nan 8.190 nan 0.000 0.451 158 E N 0.258 120.507 120.200 0.081 0.000 2.038 158 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 158 E C 2.487 179.110 176.600 0.038 0.000 1.000 158 E CA 1.558 57.988 56.400 0.051 0.000 0.803 158 E CB -0.102 29.662 29.700 0.106 0.000 0.750 158 E HN 0.501 nan 8.360 nan 0.000 0.448 159 R N 0.265 120.791 120.500 0.043 0.000 2.105 159 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 159 R C 1.955 178.184 176.300 -0.119 0.000 1.135 159 R CA 1.525 57.582 56.100 -0.071 0.000 0.967 159 R CB -0.136 30.174 30.300 0.018 0.000 0.861 159 R HN 0.279 nan 8.270 nan 0.000 0.442 160 D N 0.272 120.728 120.400 0.094 0.000 2.183 160 D HA -0.095 4.544 4.640 -0.001 0.000 0.203 160 D C 1.596 177.937 176.300 0.068 0.000 0.969 160 D CA 1.122 55.222 54.000 0.166 0.000 0.842 160 D CB 0.067 40.973 40.800 0.176 0.000 0.957 160 D HN 0.214 nan 8.370 nan 0.000 0.484 161 K N 0.088 120.500 120.400 0.021 0.000 2.167 161 K HA 0.077 4.396 4.320 -0.001 0.000 0.203 161 K C 2.093 178.687 176.600 -0.011 0.000 1.052 161 K CA 0.392 56.678 56.287 -0.001 0.000 0.956 161 K CB 0.165 32.636 32.500 -0.048 0.000 0.735 161 K HN 0.153 nan 8.250 nan 0.000 0.451 162 L N 0.346 121.547 121.223 -0.038 0.000 2.418 162 L HA 0.026 4.365 4.340 -0.001 0.000 0.218 162 L C 0.291 177.087 176.870 -0.123 0.000 1.125 162 L CA -0.047 54.760 54.840 -0.056 0.000 0.835 162 L CB -0.423 41.610 42.059 -0.044 0.000 0.953 162 L HN 0.273 nan 8.230 nan 0.000 0.454 163 N N 1.249 119.834 118.700 -0.192 0.000 2.758 163 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 163 N C -0.639 174.607 175.510 -0.441 0.000 1.076 163 N CA 0.745 53.658 53.050 -0.228 0.000 0.696 163 N CB -0.844 37.630 38.487 -0.021 0.000 0.979 163 N HN 0.339 nan 8.380 nan 0.000 0.550 164 K N 1.171 121.111 120.400 -0.766 0.000 2.413 164 K HA 0.489 4.809 4.320 -0.001 0.000 0.257 164 K C -1.095 175.042 176.600 -0.772 0.000 0.946 164 K CA -0.521 55.433 56.287 -0.555 0.000 0.823 164 K CB 1.236 33.561 32.500 -0.291 0.000 1.109 164 K HN 0.145 nan 8.250 nan 0.000 0.427 165 Y N -0.790 119.519 120.300 0.015 0.000 2.597 165 Y HA 0.442 4.991 4.550 -0.001 0.000 0.340 165 Y C 1.032 176.942 175.900 0.018 0.000 1.097 165 Y CA -0.772 57.340 58.100 0.020 0.000 1.037 165 Y CB 2.403 40.875 38.460 0.020 0.000 1.305 165 Y HN 0.737 nan 8.280 nan 0.000 0.463 166 G N 1.087 110.002 108.800 0.192 0.000 2.176 166 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.253 166 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.253 166 G C -0.202 174.745 174.900 0.079 0.000 0.979 166 G CA 0.266 45.435 45.100 0.115 0.000 0.641 166 G HN 0.941 nan 8.290 nan 0.000 0.530 167 R N -1.304 119.237 120.500 0.069 0.000 2.728 167 R HA 0.600 4.939 4.340 -0.001 0.000 0.274 167 R C 0.352 176.678 176.300 0.044 0.000 1.032 167 R CA -0.477 55.655 56.100 0.053 0.000 0.866 167 R CB 0.130 30.453 30.300 0.040 0.000 1.263 167 R HN 0.999 nan 8.270 nan 0.000 0.475 168 G N 1.351 110.180 108.800 0.049 0.000 2.636 168 G HA2 0.359 4.318 3.960 -0.001 0.000 0.246 168 G HA3 0.359 4.318 3.960 -0.001 0.000 0.246 168 G C -0.165 174.748 174.900 0.023 0.000 1.216 168 G CA -0.851 44.272 45.100 0.039 0.000 0.854 168 G HN 0.376 nan 8.290 nan 0.000 0.572 169 L N -0.182 121.052 121.223 0.020 0.000 2.379 169 L HA 0.460 4.799 4.340 -0.001 0.000 0.269 169 L C 0.074 176.976 176.870 0.053 0.000 1.084 169 L CA -0.567 54.286 54.840 0.021 0.000 0.802 169 L CB 1.230 43.352 42.059 0.105 0.000 1.175 169 L HN 0.214 nan 8.230 nan 0.000 0.448 170 L N 1.318 122.561 121.223 0.032 0.000 2.341 170 L HA 0.690 5.029 4.340 -0.001 0.000 0.278 170 L C 0.261 177.204 176.870 0.121 0.000 1.005 170 L CA -0.299 54.597 54.840 0.094 0.000 0.818 170 L CB 1.782 43.877 42.059 0.060 0.000 1.259 170 L HN 0.705 nan 8.230 nan 0.000 0.418 171 G N 0.760 109.653 108.800 0.154 0.000 3.042 171 G HA2 0.660 4.619 3.960 -0.001 0.000 0.278 171 G HA3 0.660 4.619 3.960 -0.001 0.000 0.278 171 G C -1.745 173.185 174.900 0.050 0.000 1.371 171 G CA -0.553 44.609 45.100 0.103 0.000 1.009 171 G HN 0.711 nan 8.290 nan 0.000 0.523 172 C N -0.231 119.038 119.300 -0.051 0.000 3.178 172 C HA 0.596 5.055 4.460 -0.001 0.000 0.428 172 C C -0.333 174.611 174.990 -0.076 0.000 0.967 172 C CA -0.524 58.482 59.018 -0.019 0.000 1.205 172 C CB 0.388 28.146 27.740 0.031 0.000 1.584 172 C HN 0.856 nan 8.230 nan 0.000 0.591 173 T N 7.063 121.596 114.554 -0.034 0.000 2.832 173 T HA 0.410 4.759 4.350 -0.001 0.000 0.296 173 T C 0.574 175.270 174.700 -0.006 0.000 0.968 173 T CA -0.230 61.861 62.100 -0.015 0.000 1.107 173 T CB 0.383 69.276 68.868 0.043 0.000 0.916 173 T HN 0.587 nan 8.240 nan 0.000 0.517 174 I N 3.865 124.420 120.570 -0.025 0.000 2.634 174 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 174 I C 0.664 176.772 176.117 -0.015 0.000 1.124 174 I CA 0.018 61.251 61.300 -0.113 0.000 1.417 174 I CB 0.130 37.842 38.000 -0.479 0.000 1.396 174 I HN 0.464 nan 8.210 nan 0.000 0.571 175 K N 5.970 126.360 120.400 -0.017 0.000 2.482 175 K HA 0.549 4.868 4.320 -0.001 0.000 0.257 175 K C -2.476 174.140 176.600 0.027 0.000 0.969 175 K CA -1.590 54.718 56.287 0.036 0.000 0.842 175 K CB 1.619 34.147 32.500 0.047 0.000 1.359 175 K HN 0.306 nan 8.250 nan 0.000 0.441 176 P HA 0.114 nan 4.420 nan 0.000 0.270 176 P C 0.273 177.615 177.300 0.069 0.000 1.223 176 P CA -0.108 63.015 63.100 0.038 0.000 0.785 176 P CB 0.902 32.605 31.700 0.005 0.000 0.923 177 K N 0.280 120.716 120.400 0.060 0.000 2.015 177 K HA -0.102 4.217 4.320 -0.001 0.000 0.216 177 K C 0.844 177.509 176.600 0.108 0.000 1.052 177 K CA 1.353 57.693 56.287 0.088 0.000 0.937 177 K CB -0.312 32.221 32.500 0.054 0.000 0.719 177 K HN 0.415 nan 8.250 nan 0.000 0.446 178 L N -2.363 118.857 121.223 -0.006 0.000 2.309 178 L HA 0.421 4.760 4.340 -0.001 0.000 0.261 178 L C 0.785 177.357 176.870 -0.495 0.000 1.021 178 L CA -0.318 54.414 54.840 -0.179 0.000 0.823 178 L CB 2.216 44.198 42.059 -0.128 0.000 1.366 178 L HN 0.491 nan 8.230 nan 0.000 0.423 179 G N 0.798 108.839 108.800 -1.265 0.000 2.253 179 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.209 179 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.209 179 G C -0.177 174.526 174.900 -0.329 0.000 0.997 179 G CA -0.541 44.042 45.100 -0.861 0.000 0.640 179 G HN 0.304 nan 8.290 nan 0.000 0.496 180 L N 2.358 123.546 121.223 -0.059 0.000 2.375 180 L HA 0.577 4.917 4.340 -0.001 0.000 0.271 180 L C 1.453 178.509 176.870 0.310 0.000 1.107 180 L CA -0.074 54.870 54.840 0.173 0.000 0.806 180 L CB 1.468 43.712 42.059 0.308 0.000 1.146 180 L HN 0.458 nan 8.230 nan 0.000 0.447 181 S N 1.360 117.193 115.700 0.222 0.000 2.632 181 S HA 0.346 4.815 4.470 -0.001 0.000 0.267 181 S C 1.020 175.732 174.600 0.186 0.000 1.276 181 S CA -0.171 58.146 58.200 0.195 0.000 0.998 181 S CB 1.584 64.845 63.200 0.101 0.000 0.953 181 S HN 0.702 nan 8.310 nan 0.000 0.547 182 A N 1.417 124.331 122.820 0.158 0.000 1.883 182 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 182 A C 2.165 179.792 177.584 0.073 0.000 1.186 182 A CA 1.969 54.138 52.037 0.221 0.000 0.624 182 A CB -1.018 18.206 19.000 0.373 0.000 0.822 182 A HN 0.952 nan 8.150 nan 0.000 0.444 183 K N -0.731 119.461 120.400 -0.348 0.000 2.097 183 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 183 K C 1.583 178.018 176.600 -0.273 0.000 1.050 183 K CA 1.385 57.186 56.287 -0.811 0.000 0.938 183 K CB -0.161 31.774 32.500 -0.940 0.000 0.718 183 K HN 0.400 nan 8.250 nan 0.000 0.442 184 N N -0.111 118.537 118.700 -0.087 0.000 2.309 184 N HA -0.149 4.590 4.740 -0.001 0.000 0.182 184 N C 1.414 176.960 175.510 0.060 0.000 1.018 184 N CA 0.850 53.898 53.050 -0.003 0.000 0.876 184 N CB -0.213 38.295 38.487 0.035 0.000 0.972 184 N HN 0.246 nan 8.380 nan 0.000 0.434 185 Y N 1.176 121.475 120.300 -0.002 0.000 2.163 185 Y HA -0.047 4.502 4.550 -0.001 0.000 0.288 185 Y C 2.434 178.335 175.900 0.003 0.000 1.136 185 Y CA 1.703 59.825 58.100 0.036 0.000 1.147 185 Y CB -0.638 37.873 38.460 0.084 0.000 0.987 185 Y HN 0.050 nan 8.280 nan 0.000 0.509 186 G N -0.549 108.337 108.800 0.144 0.000 2.432 186 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 186 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 186 G C 1.767 176.703 174.900 0.060 0.000 1.135 186 G CA 0.823 45.976 45.100 0.089 0.000 0.767 186 G HN 0.346 nan 8.290 nan 0.000 0.550 187 R N 0.549 121.064 120.500 0.025 0.000 2.073 187 R HA 0.051 4.391 4.340 -0.001 0.000 0.234 187 R C 2.793 179.127 176.300 0.055 0.000 1.134 187 R CA 1.574 57.710 56.100 0.059 0.000 0.952 187 R CB -0.438 29.867 30.300 0.009 0.000 0.850 187 R HN 0.241 nan 8.270 nan 0.000 0.433 188 A N 0.418 123.226 122.820 -0.021 0.000 1.902 188 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 188 A C 2.290 179.833 177.584 -0.069 0.000 1.181 188 A CA 1.523 53.520 52.037 -0.066 0.000 0.623 188 A CB -0.538 18.377 19.000 -0.141 0.000 0.818 188 A HN 0.239 nan 8.150 nan 0.000 0.443 189 V N -1.064 118.808 119.914 -0.069 0.000 2.261 189 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 189 V C 2.392 178.500 176.094 0.022 0.000 1.047 189 V CA 2.208 64.489 62.300 -0.031 0.000 1.015 189 V CB -1.059 30.717 31.823 -0.078 0.000 0.642 189 V HN 0.749 nan 8.190 nan 0.000 0.446 190 Y N 1.562 121.842 120.300 -0.033 0.000 2.128 190 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 190 Y C 2.541 178.434 175.900 -0.011 0.000 1.154 190 Y CA 2.008 60.100 58.100 -0.013 0.000 1.149 190 Y CB -0.424 38.034 38.460 -0.002 0.000 0.976 190 Y HN 0.275 nan 8.280 nan 0.000 0.505 191 E N -0.427 119.535 120.200 -0.396 0.000 2.153 191 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 191 E C 2.473 178.904 176.600 -0.283 0.000 0.988 191 E CA 1.306 57.437 56.400 -0.449 0.000 0.811 191 E CB -0.856 28.729 29.700 -0.192 0.000 0.746 191 E HN 0.561 nan 8.360 nan 0.000 0.466 192 C N 0.513 119.713 119.300 -0.168 0.000 2.508 192 C HA -0.033 4.426 4.460 -0.001 0.000 0.280 192 C C 2.868 177.792 174.990 -0.110 0.000 1.262 192 C CA 0.232 59.186 59.018 -0.107 0.000 1.706 192 C CB -1.122 26.584 27.740 -0.056 0.000 2.078 192 C HN 0.364 nan 8.230 nan 0.000 0.480 193 L N 1.384 122.553 121.223 -0.091 0.000 2.042 193 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 193 L C 2.882 179.697 176.870 -0.091 0.000 1.076 193 L CA 1.948 56.749 54.840 -0.065 0.000 0.749 193 L CB -0.804 41.252 42.059 -0.006 0.000 0.893 193 L HN 0.493 nan 8.230 nan 0.000 0.432 194 R N 0.582 120.980 120.500 -0.169 0.000 2.237 194 R HA -0.078 4.261 4.340 -0.001 0.000 0.219 194 R C 1.852 178.078 176.300 -0.123 0.000 1.080 194 R CA 1.295 57.302 56.100 -0.155 0.000 0.995 194 R CB -0.615 29.491 30.300 -0.324 0.000 0.875 194 R HN 0.283 nan 8.270 nan 0.000 0.462 195 G N -0.735 107.984 108.800 -0.134 0.000 2.880 195 G HA2 0.251 4.210 3.960 -0.001 0.000 0.209 195 G HA3 0.251 4.210 3.960 -0.001 0.000 0.209 195 G C 0.896 175.750 174.900 -0.078 0.000 1.157 195 G CA 0.293 45.331 45.100 -0.103 0.000 0.779 195 G HN 0.574 nan 8.290 nan 0.000 0.539 196 G N -0.733 108.023 108.800 -0.074 0.000 2.485 196 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.181 196 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.181 196 G C 0.287 175.142 174.900 -0.074 0.000 0.999 196 G CA -0.388 44.673 45.100 -0.065 0.000 0.721 196 G HN 0.298 nan 8.290 nan 0.000 0.486 197 L N 1.668 122.846 121.223 -0.076 0.000 2.397 197 L HA 0.334 4.673 4.340 -0.001 0.000 0.271 197 L C 1.069 177.864 176.870 -0.126 0.000 1.148 197 L CA -0.554 54.242 54.840 -0.073 0.000 0.825 197 L CB 0.640 42.676 42.059 -0.039 0.000 1.117 197 L HN 0.028 nan 8.230 nan 0.000 0.456 198 D N 1.693 121.965 120.400 -0.213 0.000 2.162 198 D HA 0.030 4.669 4.640 -0.001 0.000 0.203 198 D C -0.036 175.933 176.300 -0.552 0.000 0.967 198 D CA 1.529 55.247 54.000 -0.471 0.000 0.840 198 D CB 0.297 40.654 40.800 -0.738 0.000 0.972 198 D HN 0.158 nan 8.370 nan 0.000 0.482 199 F N -0.373 119.554 119.950 -0.038 0.000 2.629 199 F HA 0.370 4.896 4.527 -0.001 0.000 0.316 199 F C 0.603 176.271 175.800 -0.221 0.000 1.081 199 F CA -0.993 56.931 58.000 -0.128 0.000 0.954 199 F CB 1.629 40.521 39.000 -0.180 0.000 1.337 199 F HN -0.335 nan 8.300 nan 0.000 0.474 203 D N 1.010 121.541 120.400 0.218 0.000 2.382 203 D HA -0.011 4.628 4.640 -0.001 0.000 0.240 203 D C 1.505 177.800 176.300 -0.007 0.000 1.146 203 D CA 0.013 54.075 54.000 0.102 0.000 0.897 203 D CB 1.084 41.958 40.800 0.124 0.000 1.197 203 D HN 0.404 nan 8.370 nan 0.000 0.432 204 E N 2.466 122.545 120.200 -0.202 0.000 2.130 204 E HA -0.277 4.073 4.350 -0.001 0.000 0.196 204 E C 0.772 177.266 176.600 -0.177 0.000 0.998 204 E CA 1.323 57.480 56.400 -0.404 0.000 0.806 204 E CB -0.488 28.575 29.700 -1.061 0.000 0.738 204 E HN 0.522 nan 8.360 nan 0.000 0.459 205 N N 1.040 119.689 118.700 -0.085 0.000 2.398 205 N HA -0.006 4.734 4.740 -0.001 0.000 0.188 205 N C 0.042 175.582 175.510 0.050 0.000 1.122 205 N CA -0.019 53.022 53.050 -0.016 0.000 0.866 205 N CB 0.078 38.568 38.487 0.005 0.000 0.970 205 N HN -0.029 nan 8.380 nan 0.000 0.462 206 V N 1.924 121.880 119.914 0.069 0.000 2.356 206 V HA 0.182 4.302 4.120 -0.001 0.000 0.258 206 V C 0.297 176.433 176.094 0.070 0.000 1.065 206 V CA -0.228 62.132 62.300 0.100 0.000 0.935 206 V CB -0.383 31.507 31.823 0.112 0.000 1.061 206 V HN 0.308 nan 8.190 nan 0.000 0.484 207 N N 2.586 121.314 118.700 0.046 0.000 2.871 207 N HA 0.239 4.979 4.740 -0.001 0.000 0.204 207 N C -0.130 175.415 175.510 0.058 0.000 1.233 207 N CA -0.296 52.780 53.050 0.044 0.000 1.124 207 N CB 0.564 39.052 38.487 0.002 0.000 1.414 207 N HN 0.494 nan 8.380 nan 0.000 0.511 208 S N 0.207 115.911 115.700 0.008 0.000 2.668 208 S HA 0.442 4.911 4.470 -0.001 0.000 0.277 208 S C -1.807 172.718 174.600 -0.125 0.000 1.170 208 S CA -0.428 57.779 58.200 0.011 0.000 0.994 208 S CB 1.186 64.504 63.200 0.197 0.000 1.051 208 S HN 0.248 nan 8.310 nan 0.000 0.484 209 Q N 3.337 122.940 119.800 -0.327 0.000 2.553 209 Q HA 0.489 4.828 4.340 -0.001 0.000 0.293 209 Q C -2.119 173.599 176.000 -0.470 0.000 1.038 209 Q CA -1.771 53.764 55.803 -0.447 0.000 0.777 209 Q CB 1.495 29.797 28.738 -0.726 0.000 1.487 209 Q HN 0.262 nan 8.270 nan 0.000 0.426 210 P HA -0.199 nan 4.420 nan 0.000 0.216 210 P C 0.644 177.879 177.300 -0.109 0.000 1.153 210 P CA 1.473 64.497 63.100 -0.126 0.000 0.858 210 P CB 0.021 31.722 31.700 0.001 0.000 0.789 211 F N -2.365 117.595 119.950 0.018 0.000 2.502 211 F HA 0.226 4.752 4.527 -0.001 0.000 0.298 211 F C 0.973 176.786 175.800 0.022 0.000 1.111 211 F CA 0.250 58.263 58.000 0.022 0.000 1.445 211 F CB -0.668 38.349 39.000 0.028 0.000 1.081 211 F HN -0.159 nan 8.300 nan 0.000 0.558 212 M N 1.288 120.628 119.600 -0.434 0.000 2.331 212 M HA 0.334 4.814 4.480 -0.001 0.000 0.228 212 M C -1.460 174.681 176.300 -0.266 0.000 0.986 212 M CA -0.531 54.643 55.300 -0.209 0.000 0.972 212 M CB 0.986 33.560 32.600 -0.042 0.000 2.359 212 M HN -0.209 nan 8.290 nan 0.000 0.459 213 R N 3.969 124.370 120.500 -0.165 0.000 2.441 213 R HA 0.226 4.565 4.340 -0.001 0.000 0.284 213 R C 1.114 177.321 176.300 -0.155 0.000 1.070 213 R CA -0.184 55.813 56.100 -0.172 0.000 1.047 213 R CB 0.554 30.723 30.300 -0.219 0.000 1.016 213 R HN 0.953 nan 8.270 nan 0.000 0.477 214 W N 4.765 125.964 121.300 -0.170 0.000 2.318 214 W HA -0.241 4.418 4.660 -0.001 0.000 0.313 214 W C 1.165 177.509 176.519 -0.293 0.000 1.221 214 W CA 0.954 58.180 57.345 -0.198 0.000 1.266 214 W CB -0.574 28.697 29.460 -0.315 0.000 1.150 214 W HN 0.584 nan 8.180 nan 0.000 0.496 215 R N 1.043 120.663 120.500 -1.467 0.000 2.120 215 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 215 R C 1.893 177.910 176.300 -0.472 0.000 1.123 215 R CA 2.159 57.502 56.100 -1.262 0.000 0.975 215 R CB -0.402 28.988 30.300 -1.517 0.000 0.866 215 R HN 0.048 nan 8.270 nan 0.000 0.446 216 D N -0.266 119.927 120.400 -0.346 0.000 2.117 216 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 216 D C 1.852 178.175 176.300 0.038 0.000 0.982 216 D CA 0.999 54.900 54.000 -0.166 0.000 0.828 216 D CB -0.190 40.591 40.800 -0.031 0.000 0.967 216 D HN 0.264 nan 8.370 nan 0.000 0.464 217 R N -0.212 120.376 120.500 0.148 0.000 2.073 217 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 217 R C 2.236 178.749 176.300 0.355 0.000 1.134 217 R CA 0.987 57.258 56.100 0.285 0.000 0.952 217 R CB -0.310 30.127 30.300 0.227 0.000 0.850 217 R HN 0.018 nan 8.270 nan 0.000 0.433 218 F N 0.799 120.794 119.950 0.075 0.000 2.126 218 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 218 F C 2.119 177.932 175.800 0.021 0.000 1.096 218 F CA 0.994 59.052 58.000 0.098 0.000 1.255 218 F CB -0.779 38.328 39.000 0.178 0.000 0.997 218 F HN 0.057 nan 8.300 nan 0.000 0.479 219 L N -1.420 119.873 121.223 0.116 0.000 2.027 219 L HA -0.193 4.147 4.340 -0.001 0.000 0.206 219 L C 2.279 179.108 176.870 -0.067 0.000 1.074 219 L CA 1.612 56.414 54.840 -0.064 0.000 0.745 219 L CB -0.971 40.917 42.059 -0.285 0.000 0.898 219 L HN -0.038 nan 8.230 nan 0.000 0.433 220 F N -1.615 118.372 119.950 0.062 0.000 2.186 220 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 220 F C 2.404 178.215 175.800 0.017 0.000 1.090 220 F CA 0.909 58.935 58.000 0.043 0.000 1.307 220 F CB -1.049 37.984 39.000 0.055 0.000 1.019 220 F HN -0.183 nan 8.300 nan 0.000 0.489 221 V N -0.229 119.788 119.914 0.171 0.000 2.427 221 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 221 V C 2.564 178.628 176.094 -0.049 0.000 1.051 221 V CA 1.601 63.896 62.300 -0.009 0.000 1.048 221 V CB -1.236 30.483 31.823 -0.173 0.000 0.666 221 V HN 0.337 nan 8.190 nan 0.000 0.456 222 A N -0.530 122.272 122.820 -0.029 0.000 1.902 222 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 222 A C 2.286 179.822 177.584 -0.080 0.000 1.181 222 A CA 2.040 54.001 52.037 -0.127 0.000 0.623 222 A CB -0.517 18.494 19.000 0.018 0.000 0.818 222 A HN 0.605 nan 8.150 nan 0.000 0.443 223 E N -0.237 120.008 120.200 0.074 0.000 2.077 223 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 223 E C 2.172 178.816 176.600 0.072 0.000 0.989 223 E CA 1.020 57.495 56.400 0.126 0.000 0.800 223 E CB -0.230 29.553 29.700 0.138 0.000 0.746 223 E HN 0.558 nan 8.360 nan 0.000 0.452 224 A N 1.047 123.900 122.820 0.054 0.000 1.877 224 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 224 A C 2.147 179.780 177.584 0.081 0.000 1.186 224 A CA 1.222 53.310 52.037 0.085 0.000 0.620 224 A CB -0.588 18.474 19.000 0.103 0.000 0.822 224 A HN 0.295 nan 8.150 nan 0.000 0.443 225 I N -1.687 118.854 120.570 -0.049 0.000 2.163 225 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 225 I C 2.371 178.462 176.117 -0.043 0.000 1.085 225 I CA 1.518 62.755 61.300 -0.105 0.000 1.347 225 I CB -0.487 37.329 38.000 -0.307 0.000 1.044 225 I HN 0.379 nan 8.210 nan 0.000 0.408 226 Y N 0.817 121.160 120.300 0.072 0.000 2.293 226 Y HA -0.205 4.344 4.550 -0.001 0.000 0.291 226 Y C 2.535 178.464 175.900 0.048 0.000 1.137 226 Y CA 1.040 59.172 58.100 0.053 0.000 1.202 226 Y CB -0.745 37.737 38.460 0.037 0.000 0.990 226 Y HN 0.128 nan 8.280 nan 0.000 0.537 227 K N 0.208 120.713 120.400 0.174 0.000 2.025 227 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 227 K C 2.311 179.025 176.600 0.189 0.000 1.049 227 K CA 1.123 57.463 56.287 0.087 0.000 0.933 227 K CB -0.241 32.175 32.500 -0.141 0.000 0.714 227 K HN 0.196 nan 8.250 nan 0.000 0.438 228 A N 1.093 124.078 122.820 0.276 0.000 1.933 228 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 228 A C 2.090 179.760 177.584 0.143 0.000 1.175 228 A CA 1.659 53.850 52.037 0.256 0.000 0.628 228 A CB -0.614 18.500 19.000 0.190 0.000 0.814 228 A HN 0.571 nan 8.150 nan 0.000 0.444 229 Q N -0.562 119.318 119.800 0.133 0.000 2.079 229 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 229 Q C 2.152 178.212 176.000 0.099 0.000 0.974 229 Q CA 1.566 57.434 55.803 0.107 0.000 0.840 229 Q CB -0.341 28.483 28.738 0.144 0.000 0.898 229 Q HN 0.594 nan 8.270 nan 0.000 0.430 230 A N 0.659 123.547 122.820 0.114 0.000 1.930 230 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 230 A C 1.883 179.511 177.584 0.073 0.000 1.175 230 A CA 1.595 53.681 52.037 0.082 0.000 0.627 230 A CB -0.605 18.440 19.000 0.075 0.000 0.815 230 A HN 0.616 nan 8.150 nan 0.000 0.443 231 E N -0.447 119.811 120.200 0.097 0.000 2.072 231 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 231 E C 2.015 178.653 176.600 0.064 0.000 0.982 231 E CA 1.734 58.190 56.400 0.093 0.000 0.803 231 E CB -0.054 29.738 29.700 0.154 0.000 0.755 231 E HN 0.728 nan 8.360 nan 0.000 0.453 232 T N -3.935 110.653 114.554 0.057 0.000 3.051 232 T HA 0.234 4.583 4.350 -0.001 0.000 0.255 232 T C 1.535 176.250 174.700 0.024 0.000 1.085 232 T CA 0.683 62.802 62.100 0.031 0.000 1.109 232 T CB 0.515 69.392 68.868 0.015 0.000 0.921 232 T HN 0.321 nan 8.240 nan 0.000 0.488 233 G N 1.208 110.027 108.800 0.032 0.000 2.159 233 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.256 233 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.256 233 G C -0.279 174.632 174.900 0.017 0.000 0.977 233 G CA 0.192 45.308 45.100 0.026 0.000 0.652 233 G HN 0.681 nan 8.290 nan 0.000 0.531 234 E N -0.316 119.890 120.200 0.010 0.000 2.212 234 E HA 0.530 4.879 4.350 -0.001 0.000 0.268 234 E C 0.188 176.782 176.600 -0.010 0.000 0.902 234 E CA -1.090 55.303 56.400 -0.012 0.000 0.779 234 E CB 2.622 32.301 29.700 -0.036 0.000 1.172 234 E HN 0.069 nan 8.360 nan 0.000 0.409 235 V N 3.705 123.606 119.914 -0.022 0.000 2.599 235 V HA -0.019 4.100 4.120 -0.001 0.000 0.300 235 V C 0.300 176.366 176.094 -0.045 0.000 1.034 235 V CA 0.485 62.780 62.300 -0.008 0.000 1.115 235 V CB -0.025 31.791 31.823 -0.012 0.000 0.934 235 V HN 0.521 nan 8.190 nan 0.000 0.485 236 K N 2.978 123.379 120.400 0.002 0.000 2.340 236 K HA 0.844 5.164 4.320 -0.001 0.000 0.244 236 K C 0.018 176.665 176.600 0.078 0.000 0.973 236 K CA -0.415 55.866 56.287 -0.010 0.000 0.828 236 K CB 2.413 34.922 32.500 0.014 0.000 1.226 236 K HN 0.855 nan 8.250 nan 0.000 0.437 237 G N -0.125 108.785 108.800 0.182 0.000 2.692 237 G HA2 0.472 4.431 3.960 -0.001 0.000 0.291 237 G HA3 0.472 4.431 3.960 -0.001 0.000 0.291 237 G C -2.040 173.071 174.900 0.350 0.000 1.423 237 G CA -0.420 44.881 45.100 0.334 0.000 0.843 237 G HN 0.632 nan 8.290 nan 0.000 0.486 238 H N -0.418 118.725 119.070 0.121 0.000 3.017 238 H HA 0.501 5.057 4.556 -0.001 0.000 0.340 238 H C -1.271 174.072 175.328 0.025 0.000 1.014 238 H CA -0.786 55.257 56.048 -0.008 0.000 1.341 238 H CB 0.829 30.579 29.762 -0.021 0.000 1.739 238 H HN 0.405 nan 8.280 nan 0.000 0.506 239 Y N 5.474 125.511 120.300 -0.438 0.000 2.730 239 Y HA 0.122 4.671 4.550 -0.001 0.000 0.354 239 Y C 0.200 175.970 175.900 -0.217 0.000 1.139 239 Y CA -0.590 57.318 58.100 -0.319 0.000 1.516 239 Y CB -0.634 37.614 38.460 -0.352 0.000 1.204 239 Y HN 0.442 nan 8.280 nan 0.000 0.520 240 L N 4.323 125.546 121.223 0.001 0.000 2.313 240 L HA 0.171 4.510 4.340 -0.001 0.000 0.282 240 L C 0.668 177.518 176.870 -0.032 0.000 1.092 240 L CA -0.312 54.425 54.840 -0.171 0.000 0.831 240 L CB 0.359 41.924 42.059 -0.824 0.000 1.159 240 L HN 0.547 nan 8.230 nan 0.000 0.442 241 N N 2.261 121.030 118.700 0.116 0.000 2.431 241 N HA 0.101 4.840 4.740 -0.001 0.000 0.265 241 N C 0.420 176.059 175.510 0.216 0.000 1.184 241 N CA 0.147 53.298 53.050 0.169 0.000 0.943 241 N CB 1.742 40.320 38.487 0.152 0.000 1.080 241 N HN 0.724 nan 8.380 nan 0.000 0.477 242 A N 2.676 125.580 122.820 0.140 0.000 2.267 242 A HA 0.081 4.401 4.320 -0.001 0.000 0.213 242 A C 0.748 178.340 177.584 0.013 0.000 1.192 242 A CA 0.027 52.087 52.037 0.039 0.000 0.851 242 A CB -0.177 18.812 19.000 -0.018 0.000 0.881 242 A HN 0.567 nan 8.150 nan 0.000 0.494 243 T N 1.956 116.590 114.554 0.133 0.000 2.866 243 T HA 0.409 4.758 4.350 -0.001 0.000 0.293 243 T C 0.242 174.946 174.700 0.007 0.000 1.005 243 T CA 0.956 63.148 62.100 0.154 0.000 1.162 243 T CB 0.375 69.280 68.868 0.063 0.000 0.968 243 T HN 0.693 nan 8.240 nan 0.000 0.530 244 A N 2.731 125.545 122.820 -0.009 0.000 2.567 244 A HA 0.828 5.147 4.320 -0.001 0.000 0.289 244 A C 1.323 178.880 177.584 -0.046 0.000 1.177 244 A CA -0.289 51.705 52.037 -0.071 0.000 0.694 244 A CB 0.706 19.615 19.000 -0.152 0.000 1.292 244 A HN 0.739 nan 8.150 nan 0.000 0.425 245 G N -0.850 107.916 108.800 -0.055 0.000 2.464 245 G HA2 0.344 4.303 3.960 -0.001 0.000 0.217 245 G HA3 0.344 4.303 3.960 -0.001 0.000 0.217 245 G C 0.688 175.564 174.900 -0.039 0.000 1.138 245 G CA 1.744 46.820 45.100 -0.040 0.000 0.793 245 G HN 1.551 nan 8.290 nan 0.000 0.539 246 T N -4.166 110.355 114.554 -0.055 0.000 2.901 246 T HA 0.314 4.663 4.350 -0.001 0.000 0.293 246 T C 0.866 175.521 174.700 -0.076 0.000 1.084 246 T CA -0.315 61.753 62.100 -0.054 0.000 1.008 246 T CB 1.440 70.278 68.868 -0.050 0.000 1.170 246 T HN -0.083 nan 8.240 nan 0.000 0.509 247 C N 0.655 119.914 119.300 -0.070 0.000 2.435 247 C HA 0.009 4.468 4.460 -0.001 0.000 0.279 247 C C 2.624 177.541 174.990 -0.120 0.000 1.321 247 C CA 0.738 59.699 59.018 -0.094 0.000 1.752 247 C CB -1.331 26.366 27.740 -0.072 0.000 1.959 247 C HN 1.012 nan 8.230 nan 0.000 0.500 248 E N 1.010 121.151 120.200 -0.097 0.000 2.085 248 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 248 E C 2.206 178.723 176.600 -0.138 0.000 0.994 248 E CA 1.089 57.429 56.400 -0.101 0.000 0.801 248 E CB -0.278 29.382 29.700 -0.067 0.000 0.743 248 E HN 0.539 nan 8.360 nan 0.000 0.453 249 E N -0.052 120.060 120.200 -0.147 0.000 2.107 249 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 249 E C 2.013 178.417 176.600 -0.327 0.000 0.982 249 E CA 0.621 56.891 56.400 -0.217 0.000 0.809 249 E CB -0.242 29.347 29.700 -0.184 0.000 0.756 249 E HN 0.336 nan 8.360 nan 0.000 0.459 250 M N -0.153 119.293 119.600 -0.257 0.000 2.080 250 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 250 M C 1.912 178.020 176.300 -0.320 0.000 1.068 250 M CA 1.367 56.502 55.300 -0.275 0.000 1.109 250 M CB 0.024 32.491 32.600 -0.222 0.000 1.342 250 M HN 0.017 nan 8.290 nan 0.000 0.405 251 M N 0.230 119.648 119.600 -0.303 0.000 2.175 251 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 251 M C 1.895 177.995 176.300 -0.334 0.000 1.063 251 M CA 1.672 56.752 55.300 -0.367 0.000 1.119 251 M CB -1.137 31.275 32.600 -0.313 0.000 1.377 251 M HN 0.274 nan 8.290 nan 0.000 0.415 252 K N -0.194 120.038 120.400 -0.279 0.000 2.097 252 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 252 K C 2.132 178.546 176.600 -0.309 0.000 1.049 252 K CA 1.226 57.390 56.287 -0.207 0.000 0.933 252 K CB -0.080 32.339 32.500 -0.135 0.000 0.717 252 K HN 0.332 nan 8.250 nan 0.000 0.442 253 R N 0.161 120.286 120.500 -0.625 0.000 2.073 253 R HA -0.015 4.325 4.340 -0.001 0.000 0.229 253 R C 2.389 178.654 176.300 -0.057 0.000 1.120 253 R CA 1.083 56.745 56.100 -0.730 0.000 0.967 253 R CB -0.281 29.472 30.300 -0.911 0.000 0.862 253 R HN 0.152 nan 8.270 nan 0.000 0.436 254 A N 1.229 123.971 122.820 -0.130 0.000 1.902 254 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 254 A C 1.410 179.043 177.584 0.081 0.000 1.181 254 A CA 0.820 52.839 52.037 -0.030 0.000 0.623 254 A CB -0.470 18.359 19.000 -0.286 0.000 0.818 254 A HN 0.049 nan 8.150 nan 0.000 0.443 258 K N 0.505 121.040 120.400 0.226 0.000 2.032 258 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 258 K C 1.372 178.067 176.600 0.159 0.000 1.048 258 K CA 1.856 58.255 56.287 0.187 0.000 0.927 258 K CB -0.130 32.505 32.500 0.225 0.000 0.712 258 K HN 0.365 nan 8.250 nan 0.000 0.441 259 E N 0.754 121.054 120.200 0.167 0.000 2.204 259 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 259 E C 1.931 178.614 176.600 0.139 0.000 0.990 259 E CA 0.823 57.305 56.400 0.137 0.000 0.821 259 E CB -0.011 29.766 29.700 0.129 0.000 0.750 259 E HN 0.435 nan 8.360 nan 0.000 0.477 260 L N -0.610 120.717 121.223 0.173 0.000 2.558 260 L HA 0.124 4.463 4.340 -0.001 0.000 0.225 260 L C 1.388 178.398 176.870 0.233 0.000 1.128 260 L CA 0.428 55.385 54.840 0.195 0.000 0.868 260 L CB -0.090 42.093 42.059 0.206 0.000 1.006 260 L HN 0.199 nan 8.230 nan 0.000 0.454 261 G N 0.787 109.701 108.800 0.189 0.000 2.155 261 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 261 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 261 G C 0.446 175.479 174.900 0.223 0.000 0.983 261 G CA 0.350 45.566 45.100 0.193 0.000 0.676 261 G HN 0.267 nan 8.290 nan 0.000 0.528 262 V N -1.935 118.081 119.914 0.170 0.000 2.924 262 V HA 0.609 4.728 4.120 -0.001 0.000 0.305 262 V C 0.225 176.367 176.094 0.080 0.000 1.073 262 V CA -0.727 61.624 62.300 0.084 0.000 1.098 262 V CB 1.080 32.906 31.823 0.004 0.000 1.000 262 V HN 0.109 nan 8.190 nan 0.000 0.484 263 P HA 0.175 nan 4.420 nan 0.000 0.222 263 P C 0.233 177.546 177.300 0.022 0.000 1.153 263 P CA 0.943 64.079 63.100 0.060 0.000 0.798 263 P CB 0.631 32.392 31.700 0.102 0.000 0.796 264 I N -0.558 120.028 120.570 0.026 0.000 2.841 264 I HA 0.393 4.562 4.170 -0.001 0.000 0.298 264 I C -1.221 174.882 176.117 -0.025 0.000 1.304 264 I CA -1.661 59.616 61.300 -0.039 0.000 1.019 264 I CB 2.533 40.462 38.000 -0.119 0.000 1.282 264 I HN -0.237 nan 8.210 nan 0.000 0.432 265 I N 3.864 124.402 120.570 -0.055 0.000 3.206 265 I HA 0.678 4.848 4.170 -0.001 0.000 0.313 265 I C -1.015 175.084 176.117 -0.031 0.000 1.103 265 I CA -0.980 60.309 61.300 -0.019 0.000 0.985 265 I CB 2.232 40.245 38.000 0.022 0.000 1.240 265 I HN 0.721 nan 8.210 nan 0.000 0.464 266 M N 0.968 120.599 119.600 0.053 0.000 2.631 266 M HA 0.611 5.090 4.480 -0.001 0.000 0.288 266 M C -1.472 174.933 176.300 0.175 0.000 1.260 266 M CA -0.581 54.784 55.300 0.109 0.000 0.842 266 M CB 2.603 35.346 32.600 0.238 0.000 1.743 266 M HN 0.809 nan 8.290 nan 0.000 0.461 267 H N 0.140 119.232 119.070 0.036 0.000 3.029 267 H HA 0.283 4.839 4.556 -0.001 0.000 0.358 267 H C -1.841 173.521 175.328 0.057 0.000 1.129 267 H CA -0.590 55.472 56.048 0.023 0.000 1.230 267 H CB 2.074 31.834 29.762 -0.004 0.000 1.827 267 H HN 0.865 nan 8.280 nan 0.000 0.530 268 D N 5.599 125.733 120.400 -0.444 0.000 2.494 268 D HA -0.011 4.628 4.640 -0.001 0.000 0.217 268 D C 1.110 177.057 176.300 -0.589 0.000 1.153 268 D CA -0.176 53.635 54.000 -0.315 0.000 0.954 268 D CB -0.028 40.635 40.800 -0.228 0.000 1.034 268 D HN 0.533 nan 8.370 nan 0.000 0.518 269 Y N 1.008 120.971 120.300 -0.561 0.000 2.256 269 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 269 Y C 1.345 176.937 175.900 -0.514 0.000 1.155 269 Y CA 1.055 58.861 58.100 -0.491 0.000 1.203 269 Y CB -0.552 37.731 38.460 -0.294 0.000 0.980 269 Y HN 0.241 nan 8.280 nan 0.000 0.530 270 L N 0.355 121.022 121.223 -0.927 0.000 2.127 270 L HA -0.070 4.269 4.340 -0.001 0.000 0.203 270 L C 2.632 179.232 176.870 -0.450 0.000 1.080 270 L CA 1.609 55.944 54.840 -0.841 0.000 0.768 270 L CB -0.845 40.763 42.059 -0.752 0.000 0.924 270 L HN 0.430 nan 8.230 nan 0.000 0.444 271 T N -3.562 110.793 114.554 -0.331 0.000 2.985 271 T HA 0.000 4.349 4.350 -0.001 0.000 0.266 271 T C 1.815 176.406 174.700 -0.183 0.000 1.076 271 T CA 0.811 62.784 62.100 -0.212 0.000 1.135 271 T CB -0.333 68.439 68.868 -0.159 0.000 0.890 271 T HN 0.333 nan 8.240 nan 0.000 0.480 272 G N 1.186 109.845 108.800 -0.235 0.000 2.411 272 G HA2 0.466 4.425 3.960 -0.001 0.000 0.213 272 G HA3 0.466 4.425 3.960 -0.001 0.000 0.213 272 G C 0.816 175.681 174.900 -0.059 0.000 1.166 272 G CA 0.152 45.195 45.100 -0.095 0.000 0.802 272 G HN 1.190 nan 8.290 nan 0.000 0.533 273 G N -1.732 106.965 108.800 -0.171 0.000 2.576 273 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.686 273 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.686 273 G C 0.092 174.937 174.900 -0.092 0.000 1.242 273 G CA -0.236 44.762 45.100 -0.170 0.000 0.819 273 G HN 0.062 nan 8.290 nan 0.000 0.655 274 F N 0.715 120.666 119.950 0.003 0.000 2.171 274 F HA -0.012 4.515 4.527 -0.001 0.000 0.300 274 F C 3.105 178.926 175.800 0.036 0.000 1.090 274 F CA 2.303 60.316 58.000 0.021 0.000 1.293 274 F CB -0.582 38.377 39.000 -0.068 0.000 1.013 274 F HN 0.552 nan 8.300 nan 0.000 0.486 275 T N -0.240 114.436 114.554 0.203 0.000 2.746 275 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 275 T C 2.297 177.044 174.700 0.079 0.000 1.039 275 T CA 1.401 63.573 62.100 0.119 0.000 1.142 275 T CB -0.640 68.277 68.868 0.081 0.000 0.866 275 T HN 0.284 nan 8.240 nan 0.000 0.444 276 A N 1.633 124.494 122.820 0.069 0.000 1.897 276 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 276 A C 2.159 179.733 177.584 -0.017 0.000 1.181 276 A CA 1.872 53.917 52.037 0.013 0.000 0.620 276 A CB -0.869 18.147 19.000 0.027 0.000 0.821 276 A HN 0.509 nan 8.150 nan 0.000 0.443 277 N N -0.429 118.343 118.700 0.121 0.000 2.069 277 N HA -0.138 4.602 4.740 -0.001 0.000 0.191 277 N C 1.689 177.242 175.510 0.071 0.000 1.031 277 N CA 2.381 55.511 53.050 0.134 0.000 0.852 277 N CB -0.358 38.308 38.487 0.298 0.000 1.018 277 N HN 0.390 nan 8.380 nan 0.000 0.423 278 T N -0.926 113.696 114.554 0.113 0.000 2.720 278 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 278 T C 2.029 176.751 174.700 0.037 0.000 1.037 278 T CA 1.475 63.626 62.100 0.086 0.000 1.144 278 T CB -0.519 68.410 68.868 0.103 0.000 0.864 278 T HN 0.173 nan 8.240 nan 0.000 0.444 279 S N 1.139 116.850 115.700 0.018 0.000 2.359 279 S HA -0.058 4.412 4.470 -0.001 0.000 0.224 279 S C 1.934 176.536 174.600 0.003 0.000 1.035 279 S CA 0.820 59.021 58.200 0.002 0.000 1.018 279 S CB -0.495 62.692 63.200 -0.022 0.000 0.876 279 S HN 0.263 nan 8.310 nan 0.000 0.448 280 L N 1.761 122.952 121.223 -0.054 0.000 2.046 280 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 280 L C 2.340 179.227 176.870 0.029 0.000 1.077 280 L CA 1.854 56.659 54.840 -0.058 0.000 0.747 280 L CB -1.059 40.860 42.059 -0.233 0.000 0.896 280 L HN 0.246 nan 8.230 nan 0.000 0.432 281 A N -0.331 122.492 122.820 0.006 0.000 1.902 281 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 281 A C 2.278 179.862 177.584 0.000 0.000 1.181 281 A CA 2.105 54.143 52.037 0.002 0.000 0.623 281 A CB -0.868 18.128 19.000 -0.006 0.000 0.818 281 A HN 0.506 nan 8.150 nan 0.000 0.443 282 I N -2.111 118.469 120.570 0.016 0.000 2.226 282 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 282 I C 2.454 178.581 176.117 0.016 0.000 1.100 282 I CA 1.681 62.983 61.300 0.004 0.000 1.374 282 I CB -0.384 37.625 38.000 0.014 0.000 1.057 282 I HN 0.544 nan 8.210 nan 0.000 0.413 283 Y N 0.971 121.246 120.300 -0.041 0.000 2.181 283 Y HA -0.308 4.241 4.550 -0.001 0.000 0.288 283 Y C 2.693 178.584 175.900 -0.015 0.000 1.146 283 Y CA 1.540 59.622 58.100 -0.029 0.000 1.164 283 Y CB -0.428 38.010 38.460 -0.037 0.000 0.982 283 Y HN 0.176 nan 8.280 nan 0.000 0.515 284 C N 0.171 119.498 119.300 0.045 0.000 2.435 284 C HA -0.109 4.351 4.460 -0.001 0.000 0.279 284 C C 2.745 177.704 174.990 -0.052 0.000 1.321 284 C CA 1.343 60.370 59.018 0.015 0.000 1.752 284 C CB -1.199 26.590 27.740 0.083 0.000 1.959 284 C HN 0.572 nan 8.230 nan 0.000 0.500 285 R N 1.847 122.270 120.500 -0.129 0.000 2.066 285 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 285 R C 1.430 177.638 176.300 -0.154 0.000 1.131 285 R CA 1.920 57.888 56.100 -0.221 0.000 0.955 285 R CB -0.820 29.365 30.300 -0.192 0.000 0.851 285 R HN 0.408 nan 8.270 nan 0.000 0.432 286 D N -0.257 120.043 120.400 -0.167 0.000 2.363 286 D HA -0.018 4.622 4.640 -0.001 0.000 0.220 286 D C 0.254 176.428 176.300 -0.209 0.000 0.994 286 D CA 0.644 54.543 54.000 -0.167 0.000 0.890 286 D CB 0.081 40.786 40.800 -0.158 0.000 0.906 286 D HN 0.344 nan 8.370 nan 0.000 0.530 287 N N -0.619 117.922 118.700 -0.266 0.000 2.160 287 N HA 0.102 4.842 4.740 -0.001 0.000 0.226 287 N C 0.845 176.311 175.510 -0.073 0.000 1.256 287 N CA 0.256 53.163 53.050 -0.238 0.000 0.890 287 N CB 1.890 40.074 38.487 -0.505 0.000 1.116 287 N HN 0.049 nan 8.380 nan 0.000 0.517 288 G N 1.715 110.532 108.800 0.027 0.000 2.221 288 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.265 288 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.265 288 G C -0.188 174.749 174.900 0.062 0.000 1.041 288 G CA 0.140 45.323 45.100 0.138 0.000 0.807 288 G HN 0.248 nan 8.290 nan 0.000 0.502 289 L N -0.117 121.173 121.223 0.112 0.000 2.295 289 L HA 0.551 4.890 4.340 -0.001 0.000 0.285 289 L C 1.090 177.995 176.870 0.058 0.000 1.035 289 L CA -1.031 53.842 54.840 0.055 0.000 0.806 289 L CB 1.335 43.446 42.059 0.086 0.000 1.214 289 L HN 0.079 nan 8.230 nan 0.000 0.426 290 L N 3.797 124.961 121.223 -0.098 0.000 2.439 290 L HA 0.206 4.545 4.340 -0.001 0.000 0.269 290 L C -0.418 176.366 176.870 -0.143 0.000 1.179 290 L CA -0.224 54.528 54.840 -0.147 0.000 0.828 290 L CB 1.025 42.934 42.059 -0.250 0.000 1.106 290 L HN 0.393 nan 8.230 nan 0.000 0.467 291 L N 3.181 124.306 121.223 -0.164 0.000 2.345 291 L HA 0.333 4.673 4.340 -0.001 0.000 0.274 291 L C -0.519 176.170 176.870 -0.303 0.000 0.999 291 L CA -0.275 54.461 54.840 -0.173 0.000 0.849 291 L CB 0.980 42.998 42.059 -0.069 0.000 1.220 291 L HN 0.451 nan 8.230 nan 0.000 0.422 292 H N 5.317 124.081 119.070 -0.510 0.000 2.646 292 H HA 0.537 5.092 4.556 -0.001 0.000 0.325 292 H C -0.813 174.390 175.328 -0.208 0.000 1.075 292 H CA -0.307 55.405 56.048 -0.561 0.000 1.421 292 H CB 0.701 29.823 29.762 -1.067 0.000 1.461 292 H HN 0.501 nan 8.280 nan 0.000 0.525 293 I N 5.817 126.009 120.570 -0.631 0.000 2.378 293 I HA 0.121 4.290 4.170 -0.001 0.000 0.291 293 I C 0.071 175.957 176.117 -0.385 0.000 0.992 293 I CA -0.442 60.633 61.300 -0.376 0.000 1.154 293 I CB 0.952 38.731 38.000 -0.368 0.000 1.315 293 I HN 0.726 nan 8.210 nan 0.000 0.448 294 H N 7.362 126.300 119.070 -0.220 0.000 2.467 294 H HA 0.315 4.871 4.556 -0.001 0.000 0.326 294 H C 0.372 175.646 175.328 -0.089 0.000 1.094 294 H CA -0.475 55.418 56.048 -0.258 0.000 1.253 294 H CB 1.455 31.122 29.762 -0.157 0.000 1.439 294 H HN 0.584 nan 8.280 nan 0.000 0.479 295 R N 3.173 123.470 120.500 -0.338 0.000 2.555 295 R HA 0.379 4.719 4.340 -0.001 0.000 0.272 295 R C 0.230 176.562 176.300 0.053 0.000 1.089 295 R CA -0.349 55.751 56.100 0.001 0.000 1.126 295 R CB -0.108 30.140 30.300 -0.087 0.000 1.250 295 R HN 0.371 nan 8.270 nan 0.000 0.551 296 A N 1.723 124.675 122.820 0.219 0.000 2.598 296 A HA 0.022 4.341 4.320 -0.001 0.000 0.239 296 A C 0.979 178.572 177.584 0.014 0.000 1.032 296 A CA 1.054 53.204 52.037 0.188 0.000 0.760 296 A CB -0.226 18.853 19.000 0.132 0.000 0.946 296 A HN 0.884 nan 8.150 nan 0.000 0.512 297 M N 0.685 120.273 119.600 -0.021 0.000 3.007 297 M HA -0.309 4.170 4.480 -0.001 0.000 0.210 297 M C 0.901 177.135 176.300 -0.109 0.000 0.585 297 M CA 2.083 57.328 55.300 -0.092 0.000 0.804 297 M CB -2.162 30.374 32.600 -0.107 0.000 2.870 297 M HN 1.281 nan 8.290 nan 0.000 0.297 298 H N -0.464 118.546 119.070 -0.101 0.000 2.387 298 H HA 0.250 4.805 4.556 -0.001 0.000 0.299 298 H C 1.766 177.063 175.328 -0.051 0.000 1.099 298 H CA 2.047 58.061 56.048 -0.057 0.000 1.315 298 H CB -0.605 29.152 29.762 -0.008 0.000 1.380 298 H HN 0.519 nan 8.280 nan 0.000 0.513 299 A N 1.081 123.368 122.820 -0.888 0.000 2.121 299 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 299 A C 2.451 179.891 177.584 -0.239 0.000 1.154 299 A CA 1.097 52.799 52.037 -0.558 0.000 0.679 299 A CB -0.702 17.951 19.000 -0.579 0.000 0.795 299 A HN 0.370 nan 8.150 nan 0.000 0.458 300 V N -0.321 119.480 119.914 -0.187 0.000 2.515 300 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 300 V C 2.156 178.219 176.094 -0.052 0.000 1.058 300 V CA 2.000 64.240 62.300 -0.099 0.000 1.064 300 V CB -0.446 31.327 31.823 -0.083 0.000 0.675 300 V HN 0.617 nan 8.190 nan 0.000 0.461 301 I N 0.472 121.013 120.570 -0.048 0.000 3.172 301 I HA 0.013 4.182 4.170 -0.001 0.000 0.278 301 I C 1.599 177.723 176.117 0.011 0.000 1.174 301 I CA 0.893 62.188 61.300 -0.008 0.000 1.445 301 I CB -0.082 37.919 38.000 0.002 0.000 1.175 301 I HN 0.428 nan 8.210 nan 0.000 0.447 302 D N -0.237 120.168 120.400 0.007 0.000 2.395 302 D HA -0.029 4.610 4.640 -0.001 0.000 0.213 302 D C 1.805 178.091 176.300 -0.024 0.000 1.110 302 D CA -0.024 53.981 54.000 0.008 0.000 0.835 302 D CB 0.101 40.938 40.800 0.062 0.000 0.965 302 D HN -0.068 nan 8.370 nan 0.000 0.505 303 R N 0.319 120.800 120.500 -0.030 0.000 2.062 303 R HA 0.061 4.400 4.340 -0.001 0.000 0.226 303 R C 0.449 176.762 176.300 0.022 0.000 1.125 303 R CA 1.128 57.213 56.100 -0.025 0.000 0.966 303 R CB -0.259 30.008 30.300 -0.055 0.000 0.861 303 R HN 0.061 nan 8.270 nan 0.000 0.433 304 Q N 0.642 120.469 119.800 0.045 0.000 2.314 304 Q HA 0.054 4.393 4.340 -0.001 0.000 0.258 304 Q C 0.460 176.523 176.000 0.104 0.000 0.954 304 Q CA 0.171 56.019 55.803 0.075 0.000 0.890 304 Q CB 1.214 30.006 28.738 0.089 0.000 1.210 304 Q HN 0.249 nan 8.270 nan 0.000 0.410 305 R N 2.629 123.192 120.500 0.105 0.000 2.148 305 R HA -0.122 4.217 4.340 -0.001 0.000 0.227 305 R C 1.245 177.617 176.300 0.120 0.000 1.103 305 R CA 1.523 57.695 56.100 0.121 0.000 0.983 305 R CB 0.282 30.644 30.300 0.105 0.000 0.874 305 R HN 0.655 nan 8.270 nan 0.000 0.451 306 N N -1.050 117.724 118.700 0.123 0.000 2.424 306 N HA -0.107 4.632 4.740 -0.001 0.000 0.178 306 N C -0.336 175.302 175.510 0.213 0.000 1.060 306 N CA 0.647 53.778 53.050 0.136 0.000 0.901 306 N CB 0.095 38.651 38.487 0.114 0.000 0.979 306 N HN 0.280 nan 8.380 nan 0.000 0.451 307 H N -1.518 117.618 119.070 0.110 0.000 3.038 307 H HA 0.567 5.123 4.556 -0.001 0.000 0.362 307 H C 0.137 175.566 175.328 0.169 0.000 1.167 307 H CA 0.420 56.564 56.048 0.161 0.000 1.197 307 H CB 1.579 31.425 29.762 0.139 0.000 1.840 307 H HN 0.310 nan 8.280 nan 0.000 0.540 308 G N 2.278 111.013 108.800 -0.108 0.000 2.301 308 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.194 308 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.194 308 G C -1.497 173.402 174.900 -0.001 0.000 1.266 308 G CA -0.289 44.786 45.100 -0.041 0.000 1.210 308 G HN 0.665 nan 8.290 nan 0.000 0.524 309 I N 0.971 121.536 120.570 -0.007 0.000 2.512 309 I HA 0.303 4.473 4.170 -0.001 0.000 0.287 309 I C 0.083 176.242 176.117 0.070 0.000 1.069 309 I CA -0.854 60.450 61.300 0.006 0.000 1.056 309 I CB 1.953 39.914 38.000 -0.065 0.000 1.229 309 I HN 0.692 nan 8.210 nan 0.000 0.429 310 H N 4.955 124.045 119.070 0.034 0.000 2.871 310 H HA -0.023 4.533 4.556 -0.001 0.000 0.355 310 H C 0.493 175.886 175.328 0.109 0.000 1.092 310 H CA 0.773 56.879 56.048 0.097 0.000 1.420 310 H CB 1.016 30.831 29.762 0.088 0.000 1.400 310 H HN 0.645 nan 8.280 nan 0.000 0.604 311 F N 5.348 125.114 119.950 -0.306 0.000 2.192 311 F HA -0.232 4.294 4.527 -0.001 0.000 0.301 311 F C 2.587 178.344 175.800 -0.071 0.000 1.079 311 F CA 1.801 59.684 58.000 -0.194 0.000 1.303 311 F CB -0.129 38.606 39.000 -0.442 0.000 1.024 311 F HN 0.692 nan 8.300 nan 0.000 0.494 312 R N -0.384 120.210 120.500 0.157 0.000 2.127 312 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 312 R C 1.768 178.035 176.300 -0.055 0.000 1.134 312 R CA 1.938 58.059 56.100 0.035 0.000 0.975 312 R CB -1.378 29.107 30.300 0.309 0.000 0.865 312 R HN 0.299 nan 8.270 nan 0.000 0.447 313 V N 1.794 121.713 119.914 0.007 0.000 2.379 313 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 313 V C 2.444 178.577 176.094 0.065 0.000 1.044 313 V CA 1.366 63.682 62.300 0.027 0.000 1.036 313 V CB -0.351 31.470 31.823 -0.003 0.000 0.664 313 V HN 0.276 nan 8.190 nan 0.000 0.453 314 L N 0.192 121.412 121.223 -0.005 0.000 2.131 314 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 314 L C 2.664 179.464 176.870 -0.116 0.000 1.092 314 L CA 1.407 56.303 54.840 0.093 0.000 0.759 314 L CB -0.771 41.341 42.059 0.088 0.000 0.903 314 L HN 0.368 nan 8.230 nan 0.000 0.435 315 A N 0.171 122.654 122.820 -0.563 0.000 1.897 315 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 315 A C 2.350 179.823 177.584 -0.186 0.000 1.181 315 A CA 1.197 52.912 52.037 -0.536 0.000 0.620 315 A CB -0.218 18.338 19.000 -0.740 0.000 0.821 315 A HN 0.265 nan 8.150 nan 0.000 0.443 316 K N -0.128 120.255 120.400 -0.029 0.000 2.057 316 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 316 K C 2.325 178.977 176.600 0.088 0.000 1.049 316 K CA 1.137 57.536 56.287 0.187 0.000 0.931 316 K CB -0.358 32.288 32.500 0.243 0.000 0.714 316 K HN 0.425 nan 8.250 nan 0.000 0.440 317 A N 2.089 124.941 122.820 0.054 0.000 1.908 317 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 317 A C 2.078 179.649 177.584 -0.022 0.000 1.181 317 A CA 1.173 53.182 52.037 -0.048 0.000 0.627 317 A CB -0.603 18.355 19.000 -0.070 0.000 0.818 317 A HN 0.253 nan 8.150 nan 0.000 0.445 318 L N -0.308 120.922 121.223 0.013 0.000 2.056 318 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 318 L C 2.455 179.200 176.870 -0.208 0.000 1.078 318 L CA 2.381 57.114 54.840 -0.179 0.000 0.749 318 L CB -0.933 40.762 42.059 -0.607 0.000 0.901 318 L HN 0.556 nan 8.230 nan 0.000 0.433 319 R N -0.538 119.818 120.500 -0.239 0.000 2.105 319 R HA -0.199 4.141 4.340 -0.001 0.000 0.239 319 R C 2.309 178.458 176.300 -0.251 0.000 1.135 319 R CA 1.931 57.837 56.100 -0.323 0.000 0.967 319 R CB -0.116 29.830 30.300 -0.589 0.000 0.861 319 R HN 0.381 nan 8.270 nan 0.000 0.442 320 M N -0.977 118.493 119.600 -0.216 0.000 2.123 320 M HA -0.111 4.368 4.480 -0.001 0.000 0.263 320 M C 2.508 178.739 176.300 -0.114 0.000 1.069 320 M CA 1.703 56.805 55.300 -0.329 0.000 1.133 320 M CB -0.223 31.935 32.600 -0.737 0.000 1.356 320 M HN 0.132 nan 8.290 nan 0.000 0.415 321 S N -0.290 115.383 115.700 -0.045 0.000 2.382 321 S HA 0.058 4.528 4.470 -0.001 0.000 0.228 321 S C 0.831 175.465 174.600 0.057 0.000 1.027 321 S CA 1.251 59.512 58.200 0.101 0.000 0.991 321 S CB -0.361 62.977 63.200 0.231 0.000 0.823 321 S HN 0.673 nan 8.310 nan 0.000 0.469 322 G N -1.501 107.282 108.800 -0.029 0.000 3.239 322 G HA2 0.414 4.374 3.960 -0.001 0.000 0.666 322 G HA3 0.414 4.374 3.960 -0.001 0.000 0.666 322 G C -0.320 174.520 174.900 -0.101 0.000 1.313 322 G CA -0.460 44.604 45.100 -0.060 0.000 1.001 322 G HN 1.020 nan 8.290 nan 0.000 0.573 323 G N 0.879 109.598 108.800 -0.135 0.000 2.717 323 G HA2 0.579 4.538 3.960 -0.001 0.000 0.300 323 G HA3 0.579 4.538 3.960 -0.001 0.000 0.300 323 G C -0.066 174.756 174.900 -0.130 0.000 1.424 323 G CA 0.195 45.201 45.100 -0.157 0.000 1.033 323 G HN 0.332 nan 8.290 nan 0.000 0.577 324 D N 0.127 120.460 120.400 -0.110 0.000 2.213 324 D HA 0.052 4.691 4.640 -0.001 0.000 0.205 324 D C 0.489 176.839 176.300 0.084 0.000 0.961 324 D CA 1.163 55.139 54.000 -0.039 0.000 0.853 324 D CB 0.307 41.063 40.800 -0.072 0.000 0.967 324 D HN 0.597 nan 8.370 nan 0.000 0.496 325 H N -0.982 117.967 119.070 -0.202 0.000 2.679 325 H HA 0.557 5.112 4.556 -0.001 0.000 0.367 325 H C -1.114 174.027 175.328 -0.311 0.000 1.162 325 H CA -1.076 54.838 56.048 -0.223 0.000 1.181 325 H CB 2.695 32.339 29.762 -0.196 0.000 1.693 325 H HN -0.139 nan 8.280 nan 0.000 0.538 326 L N 1.797 122.952 121.223 -0.113 0.000 2.588 326 L HA 0.176 4.515 4.340 -0.001 0.000 0.263 326 L C -1.041 175.820 176.870 -0.016 0.000 0.935 326 L CA -0.307 54.460 54.840 -0.122 0.000 0.891 326 L CB 1.371 43.353 42.059 -0.127 0.000 1.318 326 L HN 0.728 nan 8.230 nan 0.000 0.409 327 H N 2.716 121.669 119.070 -0.195 0.000 3.001 327 H HA 0.168 4.723 4.556 -0.001 0.000 0.334 327 H C 0.394 175.631 175.328 -0.153 0.000 1.034 327 H CA 0.819 56.751 56.048 -0.194 0.000 1.420 327 H CB 1.007 30.583 29.762 -0.310 0.000 1.405 327 H HN 0.777 nan 8.280 nan 0.000 0.593 328 S N 1.884 117.579 115.700 -0.008 0.000 2.578 328 S HA 0.309 4.779 4.470 -0.001 0.000 0.228 328 S C 0.986 175.700 174.600 0.190 0.000 1.022 328 S CA 0.093 58.415 58.200 0.204 0.000 0.967 328 S CB 1.118 64.545 63.200 0.378 0.000 0.914 328 S HN 1.083 nan 8.310 nan 0.000 0.515 329 G N 1.076 109.877 108.800 0.003 0.000 2.661 329 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.685 329 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.685 329 G C 0.237 175.198 174.900 0.102 0.000 1.298 329 G CA 0.203 45.321 45.100 0.029 0.000 0.855 329 G HN 0.977 nan 8.290 nan 0.000 0.560 330 T N -3.483 111.111 114.554 0.067 0.000 2.959 330 T HA 0.468 4.817 4.350 -0.001 0.000 0.254 330 T C 1.775 176.533 174.700 0.096 0.000 1.003 330 T CA 1.399 63.554 62.100 0.093 0.000 0.950 330 T CB 0.498 69.309 68.868 -0.096 0.000 1.090 330 T HN 2.293 nan 8.240 nan 0.000 0.503 331 V N 0.697 120.639 119.914 0.047 0.000 0.441 331 V HA -0.326 3.793 4.120 -0.001 0.000 0.092 331 V C 2.012 178.102 176.094 -0.007 0.000 2.557 331 V CA 1.962 64.269 62.300 0.012 0.000 3.721 331 V CB -1.877 29.929 31.823 -0.028 0.000 0.992 331 V HN 0.751 nan 8.190 nan 0.000 1.042 332 V N -1.185 118.693 119.914 -0.060 0.000 3.650 332 V HA 0.674 4.793 4.120 -0.001 0.000 0.271 332 V C 1.292 177.282 176.094 -0.173 0.000 1.281 332 V CA 1.287 63.524 62.300 -0.105 0.000 1.120 332 V CB -0.008 31.708 31.823 -0.178 0.000 0.856 332 V HN 0.893 nan 8.190 nan 0.000 0.443 333 G N 1.496 110.171 108.800 -0.208 0.000 2.494 333 G HA2 0.230 4.189 3.960 -0.001 0.000 0.270 333 G HA3 0.230 4.189 3.960 -0.001 0.000 0.270 333 G C 0.778 175.425 174.900 -0.422 0.000 1.423 333 G CA 0.077 45.013 45.100 -0.274 0.000 1.055 333 G HN 0.535 nan 8.290 nan 0.000 0.536 334 K N -1.262 118.646 120.400 -0.819 0.000 2.365 334 K HA 0.119 4.439 4.320 -0.001 0.000 0.199 334 K C 0.322 176.693 176.600 -0.382 0.000 1.045 334 K CA 0.459 56.161 56.287 -0.974 0.000 0.962 334 K CB -0.239 31.700 32.500 -0.936 0.000 0.759 334 K HN 0.188 nan 8.250 nan 0.000 0.469 335 L N 1.877 122.953 121.223 -0.244 0.000 2.331 335 L HA 0.286 4.625 4.340 -0.001 0.000 0.275 335 L C 0.028 176.859 176.870 -0.064 0.000 1.022 335 L CA -1.001 53.761 54.840 -0.131 0.000 0.812 335 L CB 1.715 43.717 42.059 -0.095 0.000 1.257 335 L HN 0.115 nan 8.230 nan 0.000 0.435 336 E N 0.972 121.152 120.200 -0.034 0.000 2.392 336 E HA 0.410 4.759 4.350 -0.001 0.000 0.264 336 E C -0.229 176.397 176.600 0.044 0.000 1.024 336 E CA 0.073 56.482 56.400 0.016 0.000 0.903 336 E CB 0.708 30.417 29.700 0.015 0.000 0.963 336 E HN 0.750 nan 8.360 nan 0.000 0.432 337 G N 4.298 113.139 108.800 0.069 0.000 2.880 337 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.303 337 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.303 337 G C -0.982 173.962 174.900 0.074 0.000 2.853 337 G CA -0.715 44.446 45.100 0.102 0.000 0.748 337 G HN 0.484 nan 8.290 nan 0.000 0.349 338 E N 2.287 122.540 120.200 0.089 0.000 2.415 338 E HA 0.068 4.417 4.350 -0.001 0.000 0.263 338 E C 1.532 178.129 176.600 -0.006 0.000 0.995 338 E CA -0.405 56.027 56.400 0.054 0.000 0.915 338 E CB 0.814 30.563 29.700 0.081 0.000 0.951 338 E HN 0.583 nan 8.360 nan 0.000 0.449 339 R N 3.771 124.250 120.500 -0.036 0.000 2.115 339 R HA -0.226 4.114 4.340 -0.001 0.000 0.239 339 R C 1.414 177.638 176.300 -0.127 0.000 1.133 339 R CA 2.016 58.059 56.100 -0.095 0.000 0.935 339 R CB 0.033 30.286 30.300 -0.078 0.000 0.853 339 R HN 0.523 nan 8.270 nan 0.000 0.433 340 E N 0.042 120.193 120.200 -0.081 0.000 2.051 340 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 340 E C 2.148 178.684 176.600 -0.106 0.000 0.991 340 E CA 1.234 57.583 56.400 -0.085 0.000 0.799 340 E CB -0.477 29.194 29.700 -0.048 0.000 0.748 340 E HN 0.235 nan 8.360 nan 0.000 0.449 341 V N 1.457 121.335 119.914 -0.059 0.000 2.332 341 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 341 V C 2.350 178.243 176.094 -0.335 0.000 1.055 341 V CA 2.214 64.502 62.300 -0.019 0.000 1.038 341 V CB -0.829 31.117 31.823 0.205 0.000 0.651 341 V HN 0.302 nan 8.190 nan 0.000 0.450 342 T N 0.241 114.498 114.554 -0.495 0.000 2.777 342 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 342 T C 1.879 176.104 174.700 -0.793 0.000 1.040 342 T CA 1.377 62.847 62.100 -1.050 0.000 1.141 342 T CB -0.276 68.327 68.868 -0.441 0.000 0.868 342 T HN 0.304 nan 8.240 nan 0.000 0.444 343 L N 0.748 121.718 121.223 -0.421 0.000 2.131 343 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 343 L C 2.948 179.702 176.870 -0.195 0.000 1.092 343 L CA 1.247 55.923 54.840 -0.274 0.000 0.759 343 L CB -0.983 40.958 42.059 -0.197 0.000 0.903 343 L HN 0.359 nan 8.230 nan 0.000 0.435 344 G N 1.058 109.737 108.800 -0.201 0.000 2.433 344 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.216 344 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.216 344 G C 1.267 176.201 174.900 0.056 0.000 1.186 344 G CA 0.955 46.019 45.100 -0.061 0.000 0.779 344 G HN 0.477 nan 8.290 nan 0.000 0.543 345 F N 0.528 120.561 119.950 0.139 0.000 2.661 345 F HA 0.291 4.817 4.527 -0.001 0.000 0.298 345 F C 2.075 177.964 175.800 0.148 0.000 1.137 345 F CA -0.272 57.824 58.000 0.159 0.000 1.454 345 F CB -0.806 38.327 39.000 0.222 0.000 1.103 345 F HN -0.005 nan 8.300 nan 0.000 0.577 346 V N 1.123 121.177 119.914 0.234 0.000 2.379 346 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 346 V C 2.085 178.278 176.094 0.165 0.000 1.044 346 V CA 2.188 64.635 62.300 0.245 0.000 1.036 346 V CB -0.583 31.325 31.823 0.142 0.000 0.664 346 V HN 0.218 nan 8.190 nan 0.000 0.453 347 D N 0.092 120.563 120.400 0.118 0.000 2.144 347 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 347 D C 2.108 178.503 176.300 0.158 0.000 0.978 347 D CA 1.099 55.166 54.000 0.112 0.000 0.833 347 D CB -0.202 40.649 40.800 0.087 0.000 0.961 347 D HN 0.325 nan 8.370 nan 0.000 0.470 348 L N -0.142 121.211 121.223 0.216 0.000 2.191 348 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 348 L C 2.429 179.412 176.870 0.188 0.000 1.103 348 L CA 0.720 55.755 54.840 0.325 0.000 0.769 348 L CB -0.223 42.040 42.059 0.340 0.000 0.908 348 L HN 0.042 nan 8.230 nan 0.000 0.438 349 M N -1.341 118.309 119.600 0.083 0.000 2.248 349 M HA -0.084 4.395 4.480 -0.001 0.000 0.265 349 M C 2.305 178.502 176.300 -0.171 0.000 1.079 349 M CA 1.534 56.783 55.300 -0.085 0.000 1.150 349 M CB -0.056 32.561 32.600 0.029 0.000 1.366 349 M HN 0.104 nan 8.290 nan 0.000 0.433 350 R N -0.305 120.164 120.500 -0.051 0.000 2.105 350 R HA 0.076 4.415 4.340 -0.001 0.000 0.214 350 R C 0.085 176.366 176.300 -0.033 0.000 1.091 350 R CA 0.316 56.390 56.100 -0.044 0.000 1.007 350 R CB -0.024 30.291 30.300 0.026 0.000 0.912 350 R HN 0.264 nan 8.270 nan 0.000 0.450 351 D N 0.578 121.000 120.400 0.036 0.000 2.358 351 D HA -0.028 4.611 4.640 -0.001 0.000 0.244 351 D C 0.358 176.760 176.300 0.171 0.000 1.163 351 D CA 0.154 54.218 54.000 0.106 0.000 0.945 351 D CB 0.807 41.697 40.800 0.150 0.000 1.152 351 D HN -0.035 nan 8.370 nan 0.000 0.451 352 D N -1.428 119.104 120.400 0.221 0.000 2.271 352 D HA -0.073 4.566 4.640 -0.001 0.000 0.206 352 D C -0.678 175.877 176.300 0.426 0.000 0.967 352 D CA 0.433 54.617 54.000 0.306 0.000 0.867 352 D CB 0.264 41.192 40.800 0.214 0.000 0.960 352 D HN 0.313 nan 8.370 nan 0.000 0.509 353 Y N -0.017 120.400 120.300 0.195 0.000 2.361 353 Y HA 0.467 5.016 4.550 -0.001 0.000 0.328 353 Y C -1.620 174.356 175.900 0.126 0.000 1.044 353 Y CA -1.008 57.174 58.100 0.136 0.000 1.085 353 Y CB 1.709 40.219 38.460 0.083 0.000 1.194 353 Y HN -0.321 nan 8.280 nan 0.000 0.438 354 V N 6.023 125.807 119.914 -0.216 0.000 2.443 354 V HA 0.321 4.440 4.120 -0.001 0.000 0.293 354 V C -0.475 175.478 176.094 -0.235 0.000 1.021 354 V CA -1.036 61.204 62.300 -0.101 0.000 0.848 354 V CB 1.417 33.258 31.823 0.031 0.000 0.998 354 V HN 0.671 nan 8.190 nan 0.000 0.424 355 E N 3.060 123.197 120.200 -0.106 0.000 2.373 355 E HA 0.131 4.480 4.350 -0.001 0.000 0.267 355 E C 0.086 176.661 176.600 -0.042 0.000 1.032 355 E CA -0.391 55.968 56.400 -0.068 0.000 0.889 355 E CB 1.257 30.982 29.700 0.042 0.000 0.984 355 E HN 0.579 nan 8.360 nan 0.000 0.425 356 K N 1.944 122.324 120.400 -0.033 0.000 2.527 356 K HA -0.127 4.192 4.320 -0.001 0.000 0.278 356 K C -0.511 176.063 176.600 -0.044 0.000 0.981 356 K CA 0.597 56.867 56.287 -0.029 0.000 1.009 356 K CB 0.354 32.841 32.500 -0.021 0.000 0.895 356 K HN 0.360 nan 8.250 nan 0.000 0.493 357 D N 3.255 123.612 120.400 -0.071 0.000 2.491 357 D HA 0.126 4.766 4.640 -0.001 0.000 0.232 357 D C 0.231 176.453 176.300 -0.131 0.000 1.334 357 D CA -0.455 53.497 54.000 -0.080 0.000 0.909 357 D CB 0.478 41.250 40.800 -0.047 0.000 1.513 357 D HN 0.519 nan 8.370 nan 0.000 0.514 358 R N 0.712 121.098 120.500 -0.191 0.000 2.159 358 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 358 R C 1.851 178.040 176.300 -0.186 0.000 1.131 358 R CA 1.331 57.260 56.100 -0.284 0.000 0.982 358 R CB -0.728 29.387 30.300 -0.308 0.000 0.868 358 R HN 0.517 nan 8.270 nan 0.000 0.453 359 S N 0.183 115.811 115.700 -0.119 0.000 2.500 359 S HA -0.064 4.406 4.470 -0.001 0.000 0.239 359 S C 1.467 176.025 174.600 -0.070 0.000 0.989 359 S CA 0.749 58.900 58.200 -0.082 0.000 0.951 359 S CB -0.009 63.155 63.200 -0.060 0.000 0.759 359 S HN 0.286 nan 8.310 nan 0.000 0.523 360 R N -0.167 120.286 120.500 -0.077 0.000 2.596 360 R HA 0.313 4.652 4.340 -0.001 0.000 0.369 360 R C 1.103 177.375 176.300 -0.045 0.000 1.042 360 R CA 0.280 56.346 56.100 -0.057 0.000 1.120 360 R CB 0.518 30.787 30.300 -0.052 0.000 1.353 360 R HN 0.488 nan 8.270 nan 0.000 0.564 361 G N 1.686 110.439 108.800 -0.079 0.000 2.155 361 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 361 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 361 G C 0.184 175.114 174.900 0.050 0.000 0.983 361 G CA -0.037 45.041 45.100 -0.037 0.000 0.676 361 G HN 0.300 nan 8.290 nan 0.000 0.528 362 I N 1.073 121.628 120.570 -0.024 0.000 2.269 362 I HA 0.277 4.446 4.170 -0.001 0.000 0.293 362 I C 1.338 177.431 176.117 -0.039 0.000 1.106 362 I CA -0.854 60.469 61.300 0.038 0.000 1.248 362 I CB 0.253 38.263 38.000 0.017 0.000 1.444 362 I HN 0.065 nan 8.210 nan 0.000 0.497 363 Y N 5.065 125.253 120.300 -0.188 0.000 2.395 363 Y HA 0.074 4.623 4.550 -0.001 0.000 0.293 363 Y C 0.389 175.945 175.900 -0.572 0.000 1.123 363 Y CA 0.742 58.597 58.100 -0.408 0.000 1.227 363 Y CB -0.110 37.977 38.460 -0.621 0.000 1.012 363 Y HN 0.298 nan 8.280 nan 0.000 0.552 364 F N -1.917 118.131 119.950 0.162 0.000 2.588 364 F HA 0.396 4.922 4.527 -0.001 0.000 0.314 364 F C 0.242 176.020 175.800 -0.036 0.000 1.069 364 F CA -1.740 56.299 58.000 0.065 0.000 0.931 364 F CB 1.002 40.034 39.000 0.054 0.000 1.260 364 F HN -0.520 nan 8.300 nan 0.000 0.465 365 T N 1.686 116.312 114.554 0.121 0.000 2.851 365 T HA 0.248 4.597 4.350 -0.001 0.000 0.298 365 T C -0.479 174.114 174.700 -0.178 0.000 0.977 365 T CA -0.075 61.971 62.100 -0.091 0.000 1.126 365 T CB 0.572 69.373 68.868 -0.112 0.000 0.916 365 T HN 0.419 nan 8.240 nan 0.000 0.529 366 Q N 2.912 122.524 119.800 -0.313 0.000 2.333 366 Q HA 0.313 4.652 4.340 -0.001 0.000 0.265 366 Q C -1.313 174.378 176.000 -0.516 0.000 0.989 366 Q CA -0.621 54.936 55.803 -0.410 0.000 0.842 366 Q CB 1.140 29.645 28.738 -0.387 0.000 1.262 366 Q HN 0.451 nan 8.270 nan 0.000 0.451 367 D N 4.140 124.294 120.400 -0.409 0.000 2.392 367 D HA 0.225 4.864 4.640 -0.001 0.000 0.228 367 D C -1.022 175.170 176.300 -0.180 0.000 1.074 367 D CA -0.240 53.690 54.000 -0.116 0.000 0.838 367 D CB 0.357 41.217 40.800 0.099 0.000 1.067 367 D HN 0.485 nan 8.370 nan 0.000 0.511 371 M N 3.547 123.224 119.600 0.128 0.000 2.219 371 M HA 0.273 4.753 4.480 -0.001 0.000 0.353 371 M C -2.610 173.669 176.300 -0.035 0.000 1.304 371 M CA -1.097 54.238 55.300 0.059 0.000 1.115 371 M CB 0.283 32.949 32.600 0.109 0.000 1.664 371 M HN -0.163 nan 8.290 nan 0.000 0.459 372 P HA 0.023 nan 4.420 nan 0.000 0.264 372 P C -0.545 176.660 177.300 -0.158 0.000 1.179 372 P CA 0.163 63.219 63.100 -0.074 0.000 0.763 372 P CB 0.285 31.950 31.700 -0.057 0.000 0.806 373 G N 1.412 110.138 108.800 -0.124 0.000 2.448 373 G HA2 0.446 4.405 3.960 -0.001 0.000 0.285 373 G HA3 0.446 4.405 3.960 -0.001 0.000 0.285 373 G C -0.747 174.072 174.900 -0.135 0.000 1.176 373 G CA -0.432 44.566 45.100 -0.171 0.000 0.852 373 G HN 0.362 nan 8.290 nan 0.000 0.530 374 V N 2.641 122.454 119.914 -0.168 0.000 2.439 374 V HA 0.285 4.404 4.120 -0.001 0.000 0.282 374 V C 0.415 176.474 176.094 -0.058 0.000 1.039 374 V CA -0.719 61.512 62.300 -0.115 0.000 0.913 374 V CB 1.482 33.205 31.823 -0.168 0.000 0.983 374 V HN 0.797 nan 8.190 nan 0.000 0.460 375 M N 9.618 129.202 119.600 -0.026 0.000 2.194 375 M HA 0.321 4.800 4.480 -0.001 0.000 0.347 375 M C -2.310 173.920 176.300 -0.116 0.000 1.439 375 M CA -1.503 53.758 55.300 -0.066 0.000 1.131 375 M CB 0.661 33.196 32.600 -0.109 0.000 1.733 375 M HN 0.372 nan 8.290 nan 0.000 0.467 376 P HA 0.136 nan 4.420 nan 0.000 0.275 376 P C -1.284 175.859 177.300 -0.261 0.000 1.227 376 P CA -0.282 62.766 63.100 -0.087 0.000 0.781 376 P CB 0.820 32.550 31.700 0.050 0.000 0.906 377 V N 2.670 122.404 119.914 -0.300 0.000 2.407 377 V HA 0.481 4.600 4.120 -0.001 0.000 0.291 377 V C 0.390 176.169 176.094 -0.525 0.000 1.018 377 V CA -0.821 61.217 62.300 -0.436 0.000 0.842 377 V CB 1.312 32.869 31.823 -0.443 0.000 0.996 377 V HN 0.695 nan 8.190 nan 0.000 0.426 378 A N 3.879 126.336 122.820 -0.605 0.000 2.260 378 A HA 0.807 5.126 4.320 -0.001 0.000 0.312 378 A C 0.076 177.390 177.584 -0.449 0.000 1.321 378 A CA -0.160 51.544 52.037 -0.554 0.000 0.928 378 A CB 0.847 19.385 19.000 -0.770 0.000 1.158 378 A HN 0.854 nan 8.150 nan 0.000 0.542 379 S N 1.777 117.273 115.700 -0.341 0.000 2.541 379 S HA 0.778 5.247 4.470 -0.001 0.000 0.271 379 S C -0.467 174.025 174.600 -0.181 0.000 1.133 379 S CA 0.383 58.412 58.200 -0.285 0.000 0.876 379 S CB 1.446 64.520 63.200 -0.210 0.000 1.105 379 S HN 2.560 nan 8.310 nan 0.000 0.470 380 G N 1.412 110.097 108.800 -0.192 0.000 2.992 380 G HA2 0.443 4.402 3.960 -0.001 0.000 0.677 380 G HA3 0.443 4.402 3.960 -0.001 0.000 0.677 380 G C 0.869 175.628 174.900 -0.234 0.000 1.191 380 G CA 0.297 45.300 45.100 -0.163 0.000 1.178 380 G HN 2.166 nan 8.290 nan 0.000 0.506 381 G N 0.289 108.975 108.800 -0.190 0.000 2.198 381 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.260 381 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.260 381 G C 0.601 175.505 174.900 0.006 0.000 1.025 381 G CA 1.042 46.044 45.100 -0.163 0.000 0.769 381 G HN 2.273 nan 8.290 nan 0.000 0.507 382 I N -2.276 118.251 120.570 -0.071 0.000 2.607 382 I HA 0.962 5.132 4.170 -0.001 0.000 0.305 382 I C 0.189 176.451 176.117 0.242 0.000 0.995 382 I CA -1.427 59.901 61.300 0.048 0.000 1.148 382 I CB 1.772 39.640 38.000 -0.221 0.000 1.323 382 I HN 0.310 nan 8.210 nan 0.000 0.461 383 H N 1.287 120.659 119.070 0.503 0.000 2.959 383 H HA 0.458 5.014 4.556 -0.001 0.000 0.296 383 H C 0.712 176.151 175.328 0.186 0.000 1.421 383 H CA -0.426 55.726 56.048 0.174 0.000 1.206 383 H CB 0.516 30.076 29.762 -0.337 0.000 1.891 383 H HN 0.373 nan 8.280 nan 0.000 0.573 384 V N -2.794 117.228 119.914 0.181 0.000 2.363 384 V HA -0.303 3.817 4.120 -0.001 0.000 0.254 384 V C 1.402 177.488 176.094 -0.013 0.000 1.074 384 V CA 2.053 64.322 62.300 -0.051 0.000 1.069 384 V CB -1.313 30.369 31.823 -0.234 0.000 0.659 384 V HN 0.796 nan 8.190 nan 0.000 0.455 385 W N 0.311 121.754 121.300 0.239 0.000 2.465 385 W HA 0.038 4.697 4.660 -0.001 0.000 0.268 385 W C 2.490 179.011 176.519 0.004 0.000 1.242 385 W CA 1.274 58.671 57.345 0.088 0.000 1.248 385 W CB -0.517 29.014 29.460 0.119 0.000 1.118 385 W HN 0.397 nan 8.180 nan 0.000 0.587 386 H N -1.221 117.978 119.070 0.214 0.000 2.548 386 H HA -0.052 4.503 4.556 -0.001 0.000 0.268 386 H C 2.030 177.450 175.328 0.153 0.000 0.975 386 H CA 0.636 56.753 56.048 0.116 0.000 1.195 386 H CB 0.025 29.783 29.762 -0.006 0.000 1.397 386 H HN -0.020 nan 8.280 nan 0.000 0.572 387 M N 1.421 121.180 119.600 0.264 0.000 2.073 387 M HA -0.106 4.373 4.480 -0.001 0.000 0.258 387 M C -1.025 175.377 176.300 0.170 0.000 1.070 387 M CA 1.735 57.158 55.300 0.204 0.000 1.103 387 M CB -0.658 31.998 32.600 0.093 0.000 1.321 387 M HN 0.078 nan 8.290 nan 0.000 0.405 388 P HA -0.128 nan 4.420 nan 0.000 0.215 388 P C 1.167 178.542 177.300 0.126 0.000 1.157 388 P CA 2.363 65.540 63.100 0.128 0.000 0.874 388 P CB -0.343 31.435 31.700 0.131 0.000 0.790 389 A N -0.759 122.148 122.820 0.145 0.000 1.877 389 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 389 A C 2.235 179.886 177.584 0.112 0.000 1.186 389 A CA 1.558 53.663 52.037 0.113 0.000 0.620 389 A CB -1.703 17.373 19.000 0.128 0.000 0.822 389 A HN 0.098 nan 8.150 nan 0.000 0.443 390 L N -0.540 120.791 121.223 0.179 0.000 2.012 390 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 390 L C 2.529 179.569 176.870 0.283 0.000 1.073 390 L CA 1.292 56.297 54.840 0.274 0.000 0.748 390 L CB -0.643 41.574 42.059 0.263 0.000 0.891 390 L HN 0.254 nan 8.230 nan 0.000 0.431 391 V N -0.478 119.552 119.914 0.192 0.000 2.427 391 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 391 V C 2.587 178.746 176.094 0.109 0.000 1.051 391 V CA 1.730 64.123 62.300 0.156 0.000 1.048 391 V CB -0.531 31.362 31.823 0.117 0.000 0.666 391 V HN 0.478 nan 8.190 nan 0.000 0.456 392 E N 0.390 120.634 120.200 0.074 0.000 2.106 392 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 392 E C 2.119 178.699 176.600 -0.033 0.000 0.984 392 E CA 1.474 57.890 56.400 0.027 0.000 0.806 392 E CB -0.085 29.629 29.700 0.024 0.000 0.750 392 E HN 0.615 nan 8.360 nan 0.000 0.458 393 I N -0.483 120.032 120.570 -0.092 0.000 2.193 393 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 393 I C 2.046 177.920 176.117 -0.405 0.000 1.084 393 I CA 1.007 62.114 61.300 -0.323 0.000 1.365 393 I CB -0.260 37.397 38.000 -0.572 0.000 1.064 393 I HN 0.013 nan 8.210 nan 0.000 0.410 394 F N 0.476 120.426 119.950 -0.000 0.000 2.446 394 F HA 0.311 4.837 4.527 -0.001 0.000 0.292 394 F C 1.580 177.386 175.800 0.011 0.000 1.096 394 F CA 0.687 58.687 58.000 0.000 0.000 1.438 394 F CB -0.742 38.255 39.000 -0.005 0.000 1.107 394 F HN 0.174 nan 8.300 nan 0.000 0.546 395 G N 0.610 109.520 108.800 0.184 0.000 2.681 395 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 395 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 395 G C 0.077 175.054 174.900 0.127 0.000 1.353 395 G CA -0.025 45.148 45.100 0.122 0.000 0.872 395 G HN 0.113 nan 8.290 nan 0.000 0.557 396 D N 0.481 120.938 120.400 0.096 0.000 2.183 396 D HA 0.051 4.690 4.640 -0.001 0.000 0.203 396 D C 0.878 177.222 176.300 0.073 0.000 0.969 396 D CA 1.276 55.326 54.000 0.083 0.000 0.842 396 D CB -0.119 40.728 40.800 0.078 0.000 0.957 396 D HN 0.382 nan 8.370 nan 0.000 0.484 397 D N 0.889 121.336 120.400 0.078 0.000 2.551 397 D HA 0.467 5.106 4.640 -0.001 0.000 0.223 397 D C -0.243 176.078 176.300 0.036 0.000 1.144 397 D CA 0.153 54.188 54.000 0.058 0.000 1.025 397 D CB 0.196 41.034 40.800 0.064 0.000 1.085 397 D HN 0.038 nan 8.370 nan 0.000 0.506 398 A N 0.370 123.185 122.820 -0.010 0.000 2.586 398 A HA 0.505 4.824 4.320 -0.001 0.000 0.291 398 A C -1.332 176.171 177.584 -0.135 0.000 1.062 398 A CA -0.787 51.184 52.037 -0.110 0.000 0.666 398 A CB 1.389 20.301 19.000 -0.146 0.000 1.281 398 A HN 0.393 nan 8.150 nan 0.000 0.421 399 C N 1.912 121.076 119.300 -0.226 0.000 2.345 399 C HA 0.760 5.219 4.460 -0.001 0.000 0.323 399 C C -0.829 174.036 174.990 -0.209 0.000 1.276 399 C CA -0.583 58.349 59.018 -0.144 0.000 1.543 399 C CB -0.978 26.681 27.740 -0.135 0.000 2.211 399 C HN 0.667 nan 8.230 nan 0.000 0.493 400 L N 6.738 127.895 121.223 -0.111 0.000 2.272 400 L HA 0.492 4.832 4.340 -0.001 0.000 0.289 400 L C -0.072 176.702 176.870 -0.160 0.000 1.032 400 L CA -0.105 54.626 54.840 -0.182 0.000 0.810 400 L CB 1.052 43.125 42.059 0.022 0.000 1.205 400 L HN 0.643 nan 8.230 nan 0.000 0.422 401 Q N 3.619 123.180 119.800 -0.399 0.000 2.316 401 Q HA 0.542 4.881 4.340 -0.001 0.000 0.264 401 Q C -1.484 174.176 176.000 -0.566 0.000 0.987 401 Q CA -0.518 55.114 55.803 -0.285 0.000 0.852 401 Q CB 2.456 31.081 28.738 -0.188 0.000 1.287 401 Q HN 0.399 nan 8.270 nan 0.000 0.448 402 F N 0.785 120.703 119.950 -0.054 0.000 2.532 402 F HA 0.354 4.880 4.527 -0.001 0.000 0.365 402 F C 0.851 176.627 175.800 -0.041 0.000 1.112 402 F CA -0.691 57.275 58.000 -0.056 0.000 1.082 402 F CB 1.294 40.261 39.000 -0.055 0.000 1.319 402 F HN 0.744 nan 8.300 nan 0.000 0.457 403 G N 1.563 110.399 108.800 0.061 0.000 2.624 403 G HA2 0.068 4.027 3.960 -0.001 0.000 0.216 403 G HA3 0.068 4.027 3.960 -0.001 0.000 0.216 403 G C 1.752 176.700 174.900 0.080 0.000 1.274 403 G CA 0.592 45.725 45.100 0.055 0.000 0.856 403 G HN 0.749 nan 8.290 nan 0.000 0.555 404 G N 0.627 109.466 108.800 0.066 0.000 2.448 404 G HA2 0.086 4.045 3.960 -0.001 0.000 0.219 404 G HA3 0.086 4.045 3.960 -0.001 0.000 0.219 404 G C 1.654 176.611 174.900 0.094 0.000 1.127 404 G CA 1.300 46.461 45.100 0.101 0.000 0.766 404 G HN 0.688 nan 8.290 nan 0.000 0.552 405 G N -0.752 108.041 108.800 -0.010 0.000 2.708 405 G HA2 0.134 4.093 3.960 -0.001 0.000 0.210 405 G HA3 0.134 4.093 3.960 -0.001 0.000 0.210 405 G C 1.372 176.341 174.900 0.114 0.000 1.141 405 G CA 1.558 46.557 45.100 -0.169 0.000 0.788 405 G HN 0.412 nan 8.290 nan 0.000 0.531 406 T N -0.043 114.627 114.554 0.194 0.000 3.174 406 T HA 0.092 4.442 4.350 -0.001 0.000 0.252 406 T C 1.781 176.604 174.700 0.205 0.000 0.984 406 T CA -0.178 62.033 62.100 0.185 0.000 1.113 406 T CB -0.007 68.924 68.868 0.104 0.000 1.088 406 T HN 0.039 nan 8.240 nan 0.000 0.442 407 L N 1.757 123.076 121.223 0.160 0.000 2.610 407 L HA 0.298 4.637 4.340 -0.001 0.000 0.232 407 L C 2.104 179.091 176.870 0.195 0.000 1.149 407 L CA 0.766 55.688 54.840 0.136 0.000 0.872 407 L CB -0.316 41.791 42.059 0.079 0.000 0.992 407 L HN 0.368 nan 8.230 nan 0.000 0.447 408 G N -3.147 105.842 108.800 0.316 0.000 3.126 408 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.224 408 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.224 408 G C 0.507 175.597 174.900 0.317 0.000 1.142 408 G CA -0.278 45.054 45.100 0.387 0.000 0.759 408 G HN 0.286 nan 8.290 nan 0.000 0.550 409 H N 2.127 121.324 119.070 0.213 0.000 2.848 409 H HA 0.104 4.659 4.556 -0.001 0.000 0.341 409 H C -1.081 174.199 175.328 -0.079 0.000 1.060 409 H CA -1.186 54.843 56.048 -0.032 0.000 1.444 409 H CB 2.085 31.851 29.762 0.007 0.000 1.446 409 H HN 0.012 nan 8.280 nan 0.000 0.583 410 P HA -0.129 nan 4.420 nan 0.000 0.222 410 P C 0.640 178.191 177.300 0.418 0.000 1.147 410 P CA 1.029 64.127 63.100 -0.003 0.000 0.790 410 P CB 0.097 31.681 31.700 -0.193 0.000 0.780 411 W N 0.437 121.956 121.300 0.366 0.000 3.220 411 W HA 0.496 5.155 4.660 -0.001 0.000 0.328 411 W C 1.101 177.650 176.519 0.049 0.000 1.205 411 W CA 0.492 57.935 57.345 0.163 0.000 1.773 411 W CB -0.547 28.988 29.460 0.125 0.000 1.086 411 W HN 0.059 nan 8.180 nan 0.000 0.622 412 G N 0.706 109.668 108.800 0.270 0.000 2.525 412 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.685 412 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.685 412 G C 0.590 175.513 174.900 0.038 0.000 1.290 412 G CA -0.270 44.901 45.100 0.119 0.000 0.915 412 G HN -0.063 nan 8.290 nan 0.000 0.548 413 N N -0.004 118.698 118.700 0.004 0.000 2.084 413 N HA -0.031 4.708 4.740 -0.001 0.000 0.190 413 N C 2.765 178.219 175.510 -0.093 0.000 1.030 413 N CA 2.650 55.679 53.050 -0.034 0.000 0.849 413 N CB -0.717 37.741 38.487 -0.050 0.000 1.012 413 N HN 1.119 nan 8.380 nan 0.000 0.423 414 A N 1.491 124.242 122.820 -0.114 0.000 1.865 414 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 414 A C -0.131 177.367 177.584 -0.143 0.000 1.191 414 A CA 1.490 53.446 52.037 -0.136 0.000 0.623 414 A CB -1.577 17.343 19.000 -0.134 0.000 0.826 414 A HN 0.234 nan 8.150 nan 0.000 0.444 415 P HA -0.066 nan 4.420 nan 0.000 0.217 415 P C 1.702 178.673 177.300 -0.549 0.000 1.150 415 P CA 1.642 64.569 63.100 -0.289 0.000 0.832 415 P CB -0.315 31.261 31.700 -0.206 0.000 0.787 416 G N 0.013 108.493 108.800 -0.532 0.000 2.422 416 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 416 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 416 G C 1.612 176.435 174.900 -0.128 0.000 1.146 416 G CA 0.895 45.843 45.100 -0.253 0.000 0.769 416 G HN 0.305 nan 8.290 nan 0.000 0.547 417 A N 1.193 123.935 122.820 -0.129 0.000 1.898 417 A HA 0.338 4.657 4.320 -0.001 0.000 0.216 417 A C 2.826 180.335 177.584 -0.126 0.000 1.181 417 A CA 2.092 54.064 52.037 -0.108 0.000 0.620 417 A CB -0.815 18.128 19.000 -0.095 0.000 0.819 417 A HN 0.746 nan 8.150 nan 0.000 0.442 418 A N 0.013 122.756 122.820 -0.129 0.000 1.908 418 A HA 0.110 4.430 4.320 -0.001 0.000 0.218 418 A C 2.505 180.014 177.584 -0.125 0.000 1.181 418 A CA 2.230 54.206 52.037 -0.102 0.000 0.627 418 A CB -1.049 17.904 19.000 -0.078 0.000 0.818 418 A HN 1.071 nan 8.150 nan 0.000 0.445 419 A N 0.259 122.983 122.820 -0.160 0.000 1.908 419 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 419 A C 1.965 179.422 177.584 -0.212 0.000 1.181 419 A CA 1.786 53.721 52.037 -0.170 0.000 0.627 419 A CB -0.624 18.322 19.000 -0.091 0.000 0.818 419 A HN 0.579 nan 8.150 nan 0.000 0.445 420 N N -0.698 117.850 118.700 -0.253 0.000 2.188 420 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 420 N C 1.891 177.246 175.510 -0.259 0.000 1.018 420 N CA 1.484 54.291 53.050 -0.406 0.000 0.858 420 N CB -0.362 37.750 38.487 -0.626 0.000 0.989 420 N HN 0.478 nan 8.380 nan 0.000 0.426 421 R N 1.379 121.782 120.500 -0.162 0.000 2.075 421 R HA 0.025 4.364 4.340 -0.001 0.000 0.232 421 R C 1.974 178.244 176.300 -0.050 0.000 1.126 421 R CA 0.921 56.970 56.100 -0.085 0.000 0.963 421 R CB -0.765 29.499 30.300 -0.059 0.000 0.858 421 R HN -0.041 nan 8.270 nan 0.000 0.435 422 V N 0.872 120.751 119.914 -0.058 0.000 2.295 422 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 422 V C 2.363 178.429 176.094 -0.046 0.000 1.049 422 V CA 1.962 64.255 62.300 -0.011 0.000 1.024 422 V CB -0.978 30.783 31.823 -0.103 0.000 0.648 422 V HN 0.543 nan 8.190 nan 0.000 0.447 423 A N -0.144 122.597 122.820 -0.131 0.000 1.877 423 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 423 A C 2.172 179.726 177.584 -0.051 0.000 1.186 423 A CA 2.182 54.141 52.037 -0.131 0.000 0.620 423 A CB -0.617 18.262 19.000 -0.200 0.000 0.822 423 A HN 0.461 nan 8.150 nan 0.000 0.443 424 L N 0.219 121.415 121.223 -0.046 0.000 1.994 424 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 424 L C 2.205 179.095 176.870 0.033 0.000 1.071 424 L CA 2.563 57.408 54.840 0.009 0.000 0.745 424 L CB -0.737 41.328 42.059 0.010 0.000 0.892 424 L HN 0.526 nan 8.230 nan 0.000 0.431 425 E N -0.359 119.863 120.200 0.036 0.000 2.106 425 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 425 E C 2.129 178.776 176.600 0.079 0.000 0.984 425 E CA 1.023 57.459 56.400 0.059 0.000 0.806 425 E CB -0.290 29.451 29.700 0.068 0.000 0.750 425 E HN 0.677 nan 8.360 nan 0.000 0.458 426 A N 1.008 123.885 122.820 0.096 0.000 1.877 426 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 426 A C 2.460 180.091 177.584 0.079 0.000 1.186 426 A CA 1.183 53.290 52.037 0.117 0.000 0.620 426 A CB -0.836 18.233 19.000 0.116 0.000 0.822 426 A HN 0.339 nan 8.150 nan 0.000 0.443 427 C N -1.092 118.243 119.300 0.059 0.000 2.440 427 C HA -0.057 4.402 4.460 -0.001 0.000 0.278 427 C C 3.045 178.072 174.990 0.062 0.000 1.295 427 C CA 1.489 60.543 59.018 0.061 0.000 1.738 427 C CB -1.462 26.316 27.740 0.063 0.000 1.987 427 C HN 0.649 nan 8.230 nan 0.000 0.492 428 T N 0.250 114.841 114.554 0.061 0.000 2.708 428 T HA -0.255 4.095 4.350 -0.001 0.000 0.266 428 T C 1.862 176.594 174.700 0.053 0.000 1.037 428 T CA 1.782 63.917 62.100 0.058 0.000 1.146 428 T CB -0.394 68.508 68.868 0.056 0.000 0.865 428 T HN 0.689 nan 8.240 nan 0.000 0.435 429 Q N 0.778 120.611 119.800 0.054 0.000 2.050 429 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 429 Q C 2.516 178.543 176.000 0.046 0.000 0.980 429 Q CA 1.607 57.438 55.803 0.047 0.000 0.840 429 Q CB -0.356 28.412 28.738 0.049 0.000 0.898 429 Q HN 0.513 nan 8.270 nan 0.000 0.424 430 A N 1.566 124.419 122.820 0.055 0.000 1.883 430 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 430 A C 2.188 179.800 177.584 0.045 0.000 1.186 430 A CA 1.736 53.804 52.037 0.052 0.000 0.624 430 A CB -0.840 18.195 19.000 0.059 0.000 0.822 430 A HN 0.488 nan 8.150 nan 0.000 0.444 431 R N -0.371 120.158 120.500 0.047 0.000 2.080 431 R HA -0.195 4.144 4.340 -0.001 0.000 0.236 431 R C 1.791 178.113 176.300 0.037 0.000 1.137 431 R CA 1.949 58.075 56.100 0.043 0.000 0.943 431 R CB -0.465 29.863 30.300 0.048 0.000 0.846 431 R HN 0.514 nan 8.270 nan 0.000 0.431 432 N N 1.075 119.798 118.700 0.038 0.000 2.192 432 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 432 N C 1.052 176.578 175.510 0.027 0.000 1.013 432 N CA 1.495 54.564 53.050 0.032 0.000 0.863 432 N CB -0.149 38.357 38.487 0.032 0.000 0.990 432 N HN 0.473 nan 8.380 nan 0.000 0.430 433 E N -0.883 119.334 120.200 0.028 0.000 2.502 433 E HA 0.129 4.478 4.350 -0.001 0.000 0.194 433 E C 0.856 177.471 176.600 0.024 0.000 1.062 433 E CA 0.343 56.758 56.400 0.025 0.000 0.867 433 E CB 0.084 29.800 29.700 0.026 0.000 0.888 433 E HN 0.433 nan 8.360 nan 0.000 0.510 434 G N 1.921 110.736 108.800 0.026 0.000 2.176 434 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.232 434 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.232 434 G C 0.183 175.099 174.900 0.026 0.000 0.986 434 G CA -0.315 44.799 45.100 0.024 0.000 0.643 434 G HN 0.138 nan 8.290 nan 0.000 0.522 435 R N 0.603 121.122 120.500 0.031 0.000 2.594 435 R HA 0.393 4.732 4.340 -0.001 0.000 0.272 435 R C -0.560 175.760 176.300 0.034 0.000 1.074 435 R CA -0.281 55.839 56.100 0.034 0.000 1.105 435 R CB 0.579 30.903 30.300 0.040 0.000 1.008 435 R HN 0.161 nan 8.270 nan 0.000 0.472 436 D N 3.085 123.505 120.400 0.033 0.000 2.365 436 D HA 0.046 4.685 4.640 -0.001 0.000 0.237 436 D C 1.004 177.328 176.300 0.040 0.000 1.190 436 D CA -0.103 53.916 54.000 0.032 0.000 0.867 436 D CB 0.794 41.610 40.800 0.027 0.000 1.050 436 D HN 0.439 nan 8.370 nan 0.000 0.491 437 L N 3.173 124.422 121.223 0.044 0.000 2.131 437 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 437 L C 2.363 179.267 176.870 0.057 0.000 1.092 437 L CA 1.166 56.039 54.840 0.056 0.000 0.759 437 L CB -0.321 41.774 42.059 0.060 0.000 0.903 437 L HN 0.447 nan 8.230 nan 0.000 0.435 438 A N 0.170 123.016 122.820 0.043 0.000 1.972 438 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 438 A C 2.365 179.973 177.584 0.040 0.000 1.169 438 A CA 1.596 53.656 52.037 0.039 0.000 0.635 438 A CB -0.273 18.741 19.000 0.023 0.000 0.810 438 A HN 0.358 nan 8.150 nan 0.000 0.446 439 R N -1.153 119.370 120.500 0.038 0.000 2.167 439 R HA 0.140 4.479 4.340 -0.001 0.000 0.201 439 R C 1.267 177.593 176.300 0.045 0.000 1.024 439 R CA 0.960 57.081 56.100 0.036 0.000 1.053 439 R CB 0.135 30.452 30.300 0.028 0.000 0.987 439 R HN 0.554 nan 8.270 nan 0.000 0.493 440 E N -0.239 119.991 120.200 0.051 0.000 2.498 440 E HA 0.124 4.474 4.350 -0.001 0.000 0.203 440 E C 1.477 178.124 176.600 0.077 0.000 1.013 440 E CA 0.165 56.600 56.400 0.059 0.000 0.927 440 E CB 0.825 30.556 29.700 0.052 0.000 1.012 440 E HN 0.363 nan 8.360 nan 0.000 0.482 441 G N 1.703 110.555 108.800 0.086 0.000 2.513 441 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.219 441 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.219 441 G C 1.532 176.520 174.900 0.148 0.000 1.160 441 G CA 1.000 46.165 45.100 0.109 0.000 0.767 441 G HN 0.404 nan 8.290 nan 0.000 0.571 442 G N 0.573 109.476 108.800 0.173 0.000 2.440 442 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 442 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 442 G C 1.496 176.526 174.900 0.217 0.000 1.154 442 G CA 1.347 46.603 45.100 0.260 0.000 0.767 442 G HN 0.379 nan 8.290 nan 0.000 0.552 443 D N 0.167 120.646 120.400 0.132 0.000 2.144 443 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 443 D C 2.771 179.122 176.300 0.085 0.000 0.978 443 D CA 0.590 54.651 54.000 0.101 0.000 0.833 443 D CB -0.219 40.626 40.800 0.075 0.000 0.961 443 D HN 0.216 nan 8.370 nan 0.000 0.470 444 V N 1.780 121.742 119.914 0.080 0.000 2.295 444 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 444 V C 2.506 178.613 176.094 0.023 0.000 1.049 444 V CA 1.016 63.353 62.300 0.063 0.000 1.024 444 V CB -0.217 31.644 31.823 0.063 0.000 0.648 444 V HN 0.169 nan 8.190 nan 0.000 0.447 445 I N -0.066 120.503 120.570 -0.001 0.000 2.179 445 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 445 I C 2.646 178.665 176.117 -0.163 0.000 1.088 445 I CA 1.658 62.870 61.300 -0.146 0.000 1.357 445 I CB -1.228 36.605 38.000 -0.279 0.000 1.051 445 I HN 0.311 nan 8.210 nan 0.000 0.409 446 R N 0.211 120.701 120.500 -0.016 0.000 2.096 446 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 446 R C 2.471 178.754 176.300 -0.030 0.000 1.127 446 R CA 1.557 57.663 56.100 0.011 0.000 0.968 446 R CB -0.229 30.140 30.300 0.114 0.000 0.861 446 R HN 0.287 nan 8.270 nan 0.000 0.440 447 S N 0.582 116.284 115.700 0.004 0.000 2.368 447 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 447 S C 2.029 176.622 174.600 -0.012 0.000 1.029 447 S CA 1.168 59.394 58.200 0.043 0.000 0.988 447 S CB -0.071 63.190 63.200 0.101 0.000 0.838 447 S HN 0.471 nan 8.310 nan 0.000 0.462 448 A N 0.418 123.161 122.820 -0.129 0.000 1.969 448 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 448 A C 2.318 179.364 177.584 -0.896 0.000 1.169 448 A CA 1.282 53.009 52.037 -0.517 0.000 0.635 448 A CB -1.207 17.565 19.000 -0.380 0.000 0.810 448 A HN 0.608 nan 8.150 nan 0.000 0.445 449 C N -0.323 118.685 119.300 -0.486 0.000 2.410 449 C HA -0.097 4.363 4.460 -0.001 0.000 0.281 449 C C 2.617 177.421 174.990 -0.309 0.000 1.318 449 C CA 1.254 60.033 59.018 -0.398 0.000 1.776 449 C CB -1.126 26.467 27.740 -0.246 0.000 1.942 449 C HN 0.605 nan 8.230 nan 0.000 0.508 450 K N 0.326 120.591 120.400 -0.225 0.000 2.097 450 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 450 K C 1.695 178.306 176.600 0.020 0.000 1.049 450 K CA 1.636 57.893 56.287 -0.050 0.000 0.933 450 K CB -0.173 32.367 32.500 0.067 0.000 0.717 450 K HN 0.846 nan 8.250 nan 0.000 0.442 451 W N -0.842 120.457 121.300 -0.002 0.000 3.008 451 W HA 0.372 5.031 4.660 -0.001 0.000 0.355 451 W C -0.133 176.388 176.519 0.003 0.000 1.095 451 W CA -0.452 56.895 57.345 0.003 0.000 1.738 451 W CB 0.048 29.508 29.460 0.000 0.000 1.091 451 W HN -0.200 nan 8.180 nan 0.000 0.574 452 S N 3.749 119.175 115.700 -0.456 0.000 2.542 452 S HA 0.315 4.785 4.470 -0.001 0.000 0.245 452 S C -0.930 173.542 174.600 -0.213 0.000 1.325 452 S CA -1.299 56.673 58.200 -0.380 0.000 1.176 452 S CB 1.136 63.858 63.200 -0.798 0.000 1.045 452 S HN -0.203 nan 8.310 nan 0.000 0.481 453 P HA -0.110 nan 4.420 nan 0.000 0.218 453 P C 0.819 178.055 177.300 -0.107 0.000 1.148 453 P CA 1.156 64.289 63.100 0.055 0.000 0.822 453 P CB 0.307 32.178 31.700 0.284 0.000 0.784 454 E N -0.000 120.157 120.200 -0.070 0.000 2.051 454 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 454 E C 2.030 178.490 176.600 -0.232 0.000 0.991 454 E CA 0.768 57.042 56.400 -0.210 0.000 0.799 454 E CB -1.302 28.339 29.700 -0.098 0.000 0.748 454 E HN 0.153 nan 8.360 nan 0.000 0.449 455 L N 0.331 121.397 121.223 -0.261 0.000 2.056 455 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 455 L C 2.027 178.692 176.870 -0.341 0.000 1.078 455 L CA 1.920 56.577 54.840 -0.305 0.000 0.749 455 L CB -0.824 41.000 42.059 -0.392 0.000 0.901 455 L HN 0.103 nan 8.230 nan 0.000 0.433 456 A N -0.227 122.398 122.820 -0.324 0.000 1.908 456 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 456 A C 2.458 179.850 177.584 -0.320 0.000 1.181 456 A CA 1.961 53.833 52.037 -0.275 0.000 0.627 456 A CB -1.212 17.675 19.000 -0.189 0.000 0.818 456 A HN 0.587 nan 8.150 nan 0.000 0.445 457 A N -0.411 122.124 122.820 -0.474 0.000 1.930 457 A HA 0.212 4.531 4.320 -0.001 0.000 0.217 457 A C 2.461 179.607 177.584 -0.730 0.000 1.175 457 A CA 1.939 53.571 52.037 -0.676 0.000 0.627 457 A CB -0.856 17.381 19.000 -1.273 0.000 0.815 457 A HN 1.019 nan 8.150 nan 0.000 0.443 458 A N -1.060 121.387 122.820 -0.621 0.000 1.897 458 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 458 A C 2.272 179.684 177.584 -0.287 0.000 1.181 458 A CA 1.525 53.265 52.037 -0.495 0.000 0.620 458 A CB -1.199 17.756 19.000 -0.075 0.000 0.821 458 A HN 0.574 nan 8.150 nan 0.000 0.443 459 C N -0.902 118.233 119.300 -0.275 0.000 2.429 459 C HA -0.066 4.394 4.460 -0.001 0.000 0.277 459 C C 2.705 177.790 174.990 0.158 0.000 1.262 459 C CA 1.444 60.387 59.018 -0.126 0.000 1.733 459 C CB -0.936 26.619 27.740 -0.309 0.000 2.010 459 C HN 0.775 nan 8.230 nan 0.000 0.483 460 E N 0.988 121.140 120.200 -0.080 0.000 2.077 460 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 460 E C 1.995 178.484 176.600 -0.184 0.000 0.989 460 E CA 1.448 57.791 56.400 -0.094 0.000 0.800 460 E CB -0.240 29.366 29.700 -0.157 0.000 0.746 460 E HN 0.391 nan 8.360 nan 0.000 0.452 461 V N -0.312 119.360 119.914 -0.402 0.000 2.358 461 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 461 V C 1.405 177.195 176.094 -0.506 0.000 1.047 461 V CA 1.569 63.505 62.300 -0.607 0.000 1.035 461 V CB -0.461 30.674 31.823 -1.147 0.000 0.658 461 V HN 0.430 nan 8.190 nan 0.000 0.452 462 W N -0.084 121.120 121.300 -0.160 0.000 3.123 462 W HA 0.325 4.985 4.660 -0.001 0.000 0.383 462 W C 1.907 178.298 176.519 -0.214 0.000 1.102 462 W CA -0.773 56.394 57.345 -0.296 0.000 1.865 462 W CB -0.323 28.729 29.460 -0.680 0.000 1.111 462 W HN 0.285 nan 8.180 nan 0.000 0.621 463 K N 1.344 121.812 120.400 0.113 0.000 2.089 463 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 463 K C 1.209 177.636 176.600 -0.290 0.000 1.048 463 K CA 1.659 57.849 56.287 -0.162 0.000 0.926 463 K CB 0.255 32.693 32.500 -0.105 0.000 0.714 463 K HN -0.092 nan 8.250 nan 0.000 0.448 464 E N 0.388 120.500 120.200 -0.148 0.000 2.479 464 E HA 0.026 4.375 4.350 -0.001 0.000 0.193 464 E C 0.068 176.609 176.600 -0.098 0.000 1.049 464 E CA 0.061 56.379 56.400 -0.137 0.000 0.870 464 E CB 0.334 29.971 29.700 -0.105 0.000 0.944 464 E HN 0.254 nan 8.360 nan 0.000 0.492 465 I N 2.016 122.561 120.570 -0.042 0.000 2.396 465 I HA 0.154 4.324 4.170 -0.001 0.000 0.289 465 I C 0.323 176.439 176.117 -0.002 0.000 1.056 465 I CA 0.120 61.405 61.300 -0.025 0.000 1.365 465 I CB -0.048 38.004 38.000 0.087 0.000 1.407 465 I HN -0.242 nan 8.210 nan 0.000 0.509 466 K N 5.460 125.712 120.400 -0.247 0.000 2.532 466 K HA 0.593 4.912 4.320 -0.001 0.000 0.265 466 K C -1.520 174.801 176.600 -0.465 0.000 0.948 466 K CA -0.528 55.654 56.287 -0.174 0.000 0.842 466 K CB 2.476 34.936 32.500 -0.066 0.000 1.392 466 K HN 0.143 nan 8.250 nan 0.000 0.436 467 F N 1.746 121.779 119.950 0.137 0.000 2.532 467 F HA 0.311 4.837 4.527 -0.001 0.000 0.365 467 F C -0.572 175.262 175.800 0.058 0.000 1.112 467 F CA -0.530 57.553 58.000 0.138 0.000 1.082 467 F CB 1.525 40.648 39.000 0.205 0.000 1.319 467 F HN 0.273 nan 8.300 nan 0.000 0.457 468 E N 4.075 124.235 120.200 -0.067 0.000 2.255 468 E HA 0.543 4.892 4.350 -0.001 0.000 0.256 468 E C -1.332 175.040 176.600 -0.381 0.000 0.887 468 E CA -0.501 55.835 56.400 -0.107 0.000 0.782 468 E CB 2.013 31.642 29.700 -0.119 0.000 1.214 468 E HN 0.301 nan 8.360 nan 0.000 0.417 469 F N 0.313 120.310 119.950 0.079 0.000 2.629 469 F HA 0.211 4.737 4.527 -0.001 0.000 0.316 469 F C 0.167 175.996 175.800 0.048 0.000 1.081 469 F CA -1.184 56.854 58.000 0.062 0.000 0.954 469 F CB 1.397 40.439 39.000 0.070 0.000 1.337 469 F HN 0.271 nan 8.300 nan 0.000 0.474 470 D N 0.710 121.262 120.400 0.254 0.000 2.458 470 D HA 0.130 4.769 4.640 -0.001 0.000 0.243 470 D C -0.467 175.916 176.300 0.138 0.000 1.146 470 D CA 0.458 54.547 54.000 0.148 0.000 0.877 470 D CB 0.791 41.661 40.800 0.117 0.000 1.176 470 D HN 0.408 nan 8.370 nan 0.000 0.461 471 T N 5.532 120.149 114.554 0.105 0.000 2.832 471 T HA 0.120 4.469 4.350 -0.001 0.000 0.296 471 T C 1.371 176.117 174.700 0.077 0.000 0.968 471 T CA -0.702 61.453 62.100 0.092 0.000 1.107 471 T CB 0.760 69.678 68.868 0.084 0.000 0.916 471 T HN 0.299 nan 8.240 nan 0.000 0.517 472 I N 1.707 122.317 120.570 0.068 0.000 2.429 472 I HA 0.039 4.208 4.170 -0.001 0.000 0.247 472 I C 1.353 177.515 176.117 0.075 0.000 1.099 472 I CA 0.824 62.159 61.300 0.059 0.000 1.422 472 I CB -0.620 37.402 38.000 0.037 0.000 1.112 472 I HN 0.586 nan 8.210 nan 0.000 0.430 473 D N 2.832 123.285 120.400 0.087 0.000 2.619 473 D HA 0.093 4.732 4.640 -0.001 0.000 0.224 473 D C -0.034 176.357 176.300 0.152 0.000 1.133 473 D CA 0.051 54.127 54.000 0.126 0.000 1.017 473 D CB -0.120 40.755 40.800 0.126 0.000 1.077 473 D HN 0.091 nan 8.370 nan 0.000 0.503 474 K N 1.899 122.373 120.400 0.123 0.000 2.098 474 K HA 0.237 4.556 4.320 -0.001 0.000 0.261 474 K C 0.264 176.934 176.600 0.117 0.000 0.987 474 K CA -1.126 55.225 56.287 0.107 0.000 0.916 474 K CB 1.335 33.880 32.500 0.075 0.000 1.039 474 K HN 0.170 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.279 121.223 0.094 0.000 2.949 475 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 475 L CA 0.000 54.888 54.840 0.079 0.000 0.813 475 L CB 0.000 42.077 42.059 0.029 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502