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 3cso_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPE DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 2 M N 3.230 122.800 119.600 -0.049 0.000 2.277 2 M HA 0.373 4.861 4.480 0.014 0.000 0.350 2 M C 1.882 178.080 176.300 -0.170 0.000 1.180 2 M CA -0.374 54.884 55.300 -0.070 0.000 1.103 2 M CB 1.134 33.708 32.600 -0.043 0.000 1.577 2 M HN 1.069 nan 8.290 nan 0.000 0.459 3 S N 2.046 117.589 115.700 -0.261 0.000 2.374 3 S HA -0.123 4.356 4.470 0.014 0.000 0.227 3 S C 0.150 174.329 174.600 -0.701 0.000 1.037 3 S CA 1.187 59.110 58.200 -0.463 0.000 1.024 3 S CB -0.285 62.588 63.200 -0.546 0.000 0.861 3 S HN 0.643 nan 8.310 nan 0.000 0.456 4 Y N 0.167 120.291 120.300 -0.292 0.000 2.524 4 Y HA 0.571 5.126 4.550 0.008 0.000 0.347 4 Y C -0.087 175.501 175.900 -0.521 0.000 1.005 4 Y CA -0.963 56.830 58.100 -0.512 0.000 1.025 4 Y CB 2.137 40.134 38.460 -0.772 0.000 1.275 4 Y HN -0.098 nan 8.280 nan 0.000 0.460 5 T N 1.374 115.669 114.554 -0.431 0.000 2.885 5 T HA 0.486 4.844 4.350 0.014 0.000 0.285 5 T C -1.341 173.032 174.700 -0.544 0.000 1.019 5 T CA -0.827 61.068 62.100 -0.341 0.000 1.010 5 T CB 0.798 69.598 68.868 -0.113 0.000 1.022 5 T HN 0.467 nan 8.240 nan 0.000 0.466 6 W N 0.602 121.958 121.300 0.093 0.000 2.761 6 W HA 0.421 5.084 4.660 0.005 0.000 0.340 6 W C 1.389 177.937 176.519 0.047 0.000 1.072 6 W CA -0.987 56.396 57.345 0.063 0.000 1.215 6 W CB 1.096 30.576 29.460 0.032 0.000 1.420 6 W HN 0.778 nan 8.180 nan 0.000 0.519 7 T N -2.304 112.424 114.554 0.291 0.000 3.067 7 T HA 0.294 4.653 4.350 0.014 0.000 0.257 7 T C 1.457 176.241 174.700 0.140 0.000 1.105 7 T CA 0.912 63.113 62.100 0.169 0.000 1.104 7 T CB -0.059 68.887 68.868 0.129 0.000 0.925 7 T HN 1.262 nan 8.240 nan 0.000 0.498 8 G N 1.229 110.124 108.800 0.157 0.000 2.238 8 G HA2 0.006 3.975 3.960 0.014 0.000 0.217 8 G HA3 0.006 3.975 3.960 0.014 0.000 0.217 8 G C 0.360 175.284 174.900 0.041 0.000 0.996 8 G CA -0.154 44.992 45.100 0.077 0.000 0.632 8 G HN 1.123 nan 8.290 nan 0.000 0.503 9 A N 1.900 124.758 122.820 0.062 0.000 2.498 9 A HA 0.592 4.921 4.320 0.014 0.000 0.239 9 A C 0.802 178.390 177.584 0.006 0.000 1.068 9 A CA 0.120 52.179 52.037 0.037 0.000 0.766 9 A CB 0.231 19.263 19.000 0.053 0.000 1.003 9 A HN 0.704 nan 8.150 nan 0.000 0.497 10 L N 2.160 123.373 121.223 -0.017 0.000 2.436 10 L HA 0.232 4.580 4.340 0.014 0.000 0.265 10 L C 0.630 177.474 176.870 -0.043 0.000 1.168 10 L CA 0.174 54.984 54.840 -0.049 0.000 0.815 10 L CB 0.250 42.285 42.059 -0.039 0.000 1.109 10 L HN 0.558 nan 8.230 nan 0.000 0.462 11 I N 2.101 122.625 120.570 -0.077 0.000 2.363 11 I HA 0.081 4.259 4.170 0.014 0.000 0.292 11 I C 0.514 176.614 176.117 -0.029 0.000 1.075 11 I CA -0.097 61.171 61.300 -0.053 0.000 1.333 11 I CB 0.744 38.691 38.000 -0.088 0.000 1.415 11 I HN 0.673 nan 8.210 nan 0.000 0.502 12 T N 5.013 119.562 114.554 -0.008 0.000 2.925 12 T HA 0.619 4.977 4.350 0.014 0.000 0.285 12 T C -2.473 172.236 174.700 0.015 0.000 1.021 12 T CA -1.964 60.137 62.100 0.001 0.000 1.042 12 T CB 1.970 70.839 68.868 0.002 0.000 1.037 12 T HN 0.254 nan 8.240 nan 0.000 0.481 13 P HA 0.367 nan 4.420 nan 0.000 0.284 13 P C 0.352 177.670 177.300 0.030 0.000 1.292 13 P CA -0.755 62.364 63.100 0.032 0.000 0.800 13 P CB 0.725 32.445 31.700 0.033 0.000 1.188 14 C N -3.158 116.163 119.300 0.035 0.000 3.642 14 C HA 0.818 5.287 4.460 0.014 0.000 0.305 14 C C 0.691 175.696 174.990 0.025 0.000 1.492 14 C CA -0.349 58.685 59.018 0.027 0.000 1.809 14 C CB -0.610 27.148 27.740 0.030 0.000 2.639 14 C HN 0.637 nan 8.230 nan 0.000 0.672 15 A N 0.848 123.687 122.820 0.031 0.000 2.515 15 A HA 0.861 5.189 4.320 0.014 0.000 0.296 15 A C -0.073 177.534 177.584 0.038 0.000 1.094 15 A CA 0.243 52.298 52.037 0.031 0.000 0.718 15 A CB 0.376 19.396 19.000 0.033 0.000 1.307 15 A HN 1.279 nan 8.150 nan 0.000 0.408 16 A N 0.778 123.622 122.820 0.039 0.000 2.567 16 A HA 0.437 4.765 4.320 0.014 0.000 0.240 16 A C 0.088 177.711 177.584 0.065 0.000 1.053 16 A CA 0.465 52.530 52.037 0.047 0.000 0.755 16 A CB -0.371 18.655 19.000 0.043 0.000 0.978 16 A HN 0.689 nan 8.150 nan 0.000 0.507 17 E N 1.806 122.051 120.200 0.075 0.000 2.175 17 E HA 0.385 4.743 4.350 0.014 0.000 0.278 17 E C -0.864 175.815 176.600 0.133 0.000 0.969 17 E CA -0.484 55.977 56.400 0.101 0.000 0.796 17 E CB 1.223 30.975 29.700 0.087 0.000 1.104 17 E HN 0.702 nan 8.360 nan 0.000 0.395 18 E N 0.533 120.849 120.200 0.194 0.000 2.277 18 E HA 0.172 4.530 4.350 0.014 0.000 0.274 18 E C 0.193 177.013 176.600 0.367 0.000 1.022 18 E CA -0.065 56.488 56.400 0.256 0.000 0.853 18 E CB 1.323 31.172 29.700 0.248 0.000 1.086 18 E HN 0.501 nan 8.360 nan 0.000 0.397 19 S N 1.101 117.020 115.700 0.366 0.000 2.651 19 S HA 0.252 4.730 4.470 0.014 0.000 0.259 19 S C 0.231 175.103 174.600 0.454 0.000 1.073 19 S CA -0.399 58.014 58.200 0.356 0.000 1.090 19 S CB 0.360 63.694 63.200 0.224 0.000 1.042 19 S HN 0.197 nan 8.310 nan 0.000 0.581 20 K N 1.215 121.862 120.400 0.412 0.000 2.203 20 K HA 0.532 4.860 4.320 0.014 0.000 0.251 20 K C -1.294 175.500 176.600 0.323 0.000 0.944 20 K CA -0.890 55.617 56.287 0.367 0.000 0.829 20 K CB 1.966 34.601 32.500 0.226 0.000 1.125 20 K HN 0.179 nan 8.250 nan 0.000 0.430 21 L N 4.378 125.808 121.223 0.345 0.000 2.410 21 L HA 0.192 4.540 4.340 0.014 0.000 0.273 21 L C -2.382 174.477 176.870 -0.020 0.000 1.144 21 L CA -1.093 53.811 54.840 0.106 0.000 0.863 21 L CB 0.031 42.247 42.059 0.262 0.000 1.140 21 L HN 0.424 nan 8.230 nan 0.000 0.463 22 P HA 0.190 nan 4.420 nan 0.000 0.272 22 P C -0.727 176.464 177.300 -0.180 0.000 1.230 22 P CA -0.075 62.924 63.100 -0.169 0.000 0.788 22 P CB 0.429 31.998 31.700 -0.218 0.000 0.949 23 I N 2.067 122.509 120.570 -0.213 0.000 2.308 23 I HA 0.194 4.372 4.170 0.014 0.000 0.293 23 I C 0.480 176.499 176.117 -0.163 0.000 1.078 23 I CA 0.194 61.334 61.300 -0.267 0.000 1.292 23 I CB -0.445 37.379 38.000 -0.294 0.000 1.423 23 I HN 0.339 nan 8.210 nan 0.000 0.493 24 N N 7.193 125.813 118.700 -0.134 0.000 2.249 24 N HA 0.386 5.135 4.740 0.014 0.000 0.296 24 N C -2.024 173.445 175.510 -0.068 0.000 1.051 24 N CA -1.541 51.451 53.050 -0.097 0.000 0.815 24 N CB 2.466 40.894 38.487 -0.099 0.000 1.487 24 N HN 0.059 nan 8.380 nan 0.000 0.475 25 P HA -0.139 nan 4.420 nan 0.000 0.215 25 P C 1.039 178.325 177.300 -0.025 0.000 1.153 25 P CA 1.186 64.261 63.100 -0.041 0.000 0.853 25 P CB 0.302 31.978 31.700 -0.039 0.000 0.788 26 L N -0.504 120.706 121.223 -0.022 0.000 2.027 26 L HA -0.139 4.209 4.340 0.014 0.000 0.206 26 L C 2.514 179.432 176.870 0.079 0.000 1.074 26 L CA 2.159 57.006 54.840 0.012 0.000 0.745 26 L CB -1.267 40.778 42.059 -0.024 0.000 0.898 26 L HN 0.100 nan 8.230 nan 0.000 0.433 27 S N -1.146 114.573 115.700 0.031 0.000 2.461 27 S HA -0.123 4.355 4.470 0.014 0.000 0.228 27 S C 1.613 176.216 174.600 0.005 0.000 1.005 27 S CA 1.023 59.236 58.200 0.023 0.000 0.942 27 S CB -0.517 62.684 63.200 0.002 0.000 0.776 27 S HN 0.374 nan 8.310 nan 0.000 0.514 28 N N 2.153 120.853 118.700 -0.001 0.000 2.396 28 N HA -0.047 4.702 4.740 0.014 0.000 0.180 28 N C 1.686 177.194 175.510 -0.002 0.000 1.028 28 N CA 1.169 54.219 53.050 0.000 0.000 0.893 28 N CB -0.221 38.255 38.487 -0.018 0.000 0.967 28 N HN 0.614 nan 8.380 nan 0.000 0.440 29 S N -0.906 114.797 115.700 0.006 0.000 2.470 29 S HA -0.007 4.471 4.470 0.014 0.000 0.225 29 S C 1.704 176.307 174.600 0.005 0.000 1.006 29 S CA 0.117 58.307 58.200 -0.016 0.000 0.934 29 S CB -0.198 62.995 63.200 -0.011 0.000 0.778 29 S HN 0.265 nan 8.310 nan 0.000 0.517 30 L N 0.550 121.784 121.223 0.019 0.000 2.102 30 L HA 0.519 4.868 4.340 0.014 0.000 0.202 30 L C 0.412 177.318 176.870 0.060 0.000 1.076 30 L CA 1.316 56.168 54.840 0.019 0.000 0.761 30 L CB -0.130 41.656 42.059 -0.456 0.000 0.921 30 L HN 0.499 nan 8.230 nan 0.000 0.444 31 L N -0.742 120.484 121.223 0.006 0.000 2.491 31 L HA 0.352 4.700 4.340 0.014 0.000 0.267 31 L C 0.379 177.260 176.870 0.020 0.000 0.971 31 L CA -0.491 54.353 54.840 0.007 0.000 0.857 31 L CB 1.334 43.409 42.059 0.027 0.000 1.226 31 L HN -0.052 nan 8.230 nan 0.000 0.408 32 R N 0.616 121.088 120.500 -0.046 0.000 2.140 32 R HA 0.147 4.495 4.340 0.014 0.000 0.213 32 R C 0.245 176.636 176.300 0.152 0.000 1.059 32 R CA 0.820 56.930 56.100 0.017 0.000 1.000 32 R CB -0.062 30.204 30.300 -0.056 0.000 0.910 32 R HN 0.597 nan 8.270 nan 0.000 0.455 33 H N 1.456 120.578 119.070 0.088 0.000 2.998 33 H HA 0.027 4.592 4.556 0.014 0.000 0.241 33 H C 0.821 176.158 175.328 0.016 0.000 1.852 33 H CA -0.262 55.801 56.048 0.024 0.000 1.419 33 H CB 0.016 29.785 29.762 0.011 0.000 1.793 33 H HN 0.397 nan 8.280 nan 0.000 0.553 34 H N 0.597 119.767 119.070 0.167 0.000 2.491 34 H HA -0.090 4.474 4.556 0.014 0.000 0.290 34 H C 0.564 175.983 175.328 0.153 0.000 1.050 34 H CA 0.877 57.007 56.048 0.136 0.000 1.309 34 H CB -0.032 29.785 29.762 0.092 0.000 1.392 34 H HN 0.549 nan 8.280 nan 0.000 0.554 35 N N 0.360 118.876 118.700 -0.307 0.000 2.494 35 N HA 0.026 4.774 4.740 0.014 0.000 0.182 35 N C 1.516 177.050 175.510 0.040 0.000 1.076 35 N CA 0.348 53.330 53.050 -0.112 0.000 0.908 35 N CB 0.058 38.428 38.487 -0.196 0.000 0.967 35 N HN 0.303 nan 8.380 nan 0.000 0.449 36 M N 0.441 120.088 119.600 0.078 0.000 2.492 36 M HA 0.036 4.525 4.480 0.014 0.000 0.262 36 M C -0.064 176.387 176.300 0.253 0.000 1.090 36 M CA 0.572 55.960 55.300 0.146 0.000 1.110 36 M CB 0.412 33.096 32.600 0.140 0.000 1.407 36 M HN -0.121 nan 8.290 nan 0.000 0.470 37 V N 0.890 120.964 119.914 0.267 0.000 2.472 37 V HA 0.369 4.497 4.120 0.014 0.000 0.290 37 V C -0.756 175.584 176.094 0.410 0.000 1.037 37 V CA -0.723 61.755 62.300 0.296 0.000 0.908 37 V CB 0.857 32.847 31.823 0.279 0.000 0.985 37 V HN 0.328 nan 8.190 nan 0.000 0.454 38 Y N 2.307 122.717 120.300 0.184 0.000 2.638 38 Y HA 0.904 5.462 4.550 0.013 0.000 0.335 38 Y C -0.593 175.271 175.900 -0.060 0.000 1.155 38 Y CA -1.385 56.805 58.100 0.149 0.000 1.046 38 Y CB 1.454 39.991 38.460 0.128 0.000 1.303 38 Y HN 0.724 nan 8.280 nan 0.000 0.460 39 A N 1.409 124.182 122.820 -0.078 0.000 2.365 39 A HA 0.707 5.035 4.320 0.014 0.000 0.318 39 A C -0.167 177.473 177.584 0.094 0.000 1.091 39 A CA -0.408 51.438 52.037 -0.317 0.000 0.763 39 A CB 0.639 19.226 19.000 -0.689 0.000 1.248 39 A HN 1.112 nan 8.150 nan 0.000 0.442 40 T N 0.054 114.669 114.554 0.102 0.000 2.898 40 T HA 0.556 4.914 4.350 0.014 0.000 0.301 40 T C 0.443 175.201 174.700 0.098 0.000 1.049 40 T CA 0.419 62.628 62.100 0.181 0.000 1.095 40 T CB 0.775 69.758 68.868 0.191 0.000 0.976 40 T HN 1.514 nan 8.240 nan 0.000 0.539 41 T N -1.891 112.720 114.554 0.094 0.000 2.812 41 T HA 0.459 4.818 4.350 0.014 0.000 0.294 41 T C 1.279 176.006 174.700 0.045 0.000 1.159 41 T CA -0.543 61.597 62.100 0.067 0.000 1.008 41 T CB 1.208 70.119 68.868 0.072 0.000 1.289 41 T HN 0.364 nan 8.240 nan 0.000 0.514 42 S N -0.014 115.707 115.700 0.034 0.000 2.392 42 S HA -0.174 4.305 4.470 0.014 0.000 0.232 42 S C 2.033 176.631 174.600 -0.002 0.000 1.041 42 S CA 1.669 59.876 58.200 0.012 0.000 1.026 42 S CB -0.522 62.685 63.200 0.013 0.000 0.845 42 S HN 0.676 nan 8.310 nan 0.000 0.465 43 R N 1.109 121.614 120.500 0.009 0.000 2.159 43 R HA -0.066 4.283 4.340 0.014 0.000 0.237 43 R C 2.217 178.507 176.300 -0.015 0.000 1.131 43 R CA 1.523 57.622 56.100 -0.002 0.000 0.982 43 R CB -0.317 29.988 30.300 0.010 0.000 0.868 43 R HN 0.528 nan 8.270 nan 0.000 0.453 44 S N -0.866 114.829 115.700 -0.007 0.000 2.577 44 S HA 0.237 4.715 4.470 0.014 0.000 0.219 44 S C 1.717 176.292 174.600 -0.042 0.000 0.962 44 S CA 0.150 58.338 58.200 -0.020 0.000 0.921 44 S CB 0.880 64.082 63.200 0.002 0.000 0.789 44 S HN 0.278 nan 8.310 nan 0.000 0.497 45 A N 2.757 125.543 122.820 -0.057 0.000 1.933 45 A HA -0.062 4.266 4.320 0.014 0.000 0.218 45 A C 2.439 179.924 177.584 -0.165 0.000 1.175 45 A CA 1.795 53.774 52.037 -0.097 0.000 0.628 45 A CB -1.189 17.749 19.000 -0.104 0.000 0.814 45 A HN 0.809 nan 8.150 nan 0.000 0.444 46 S N -0.567 115.034 115.700 -0.164 0.000 2.423 46 S HA -0.066 4.412 4.470 0.014 0.000 0.231 46 S C 1.617 176.122 174.600 -0.159 0.000 1.014 46 S CA 1.283 59.357 58.200 -0.210 0.000 0.965 46 S CB -0.415 62.683 63.200 -0.169 0.000 0.785 46 S HN 0.220 nan 8.310 nan 0.000 0.495 47 L N 1.812 122.975 121.223 -0.101 0.000 2.027 47 L HA 0.160 4.509 4.340 0.014 0.000 0.206 47 L C 2.820 179.659 176.870 -0.052 0.000 1.074 47 L CA 1.532 56.334 54.840 -0.063 0.000 0.745 47 L CB -1.282 40.751 42.059 -0.044 0.000 0.898 47 L HN 0.282 nan 8.230 nan 0.000 0.433 48 R N -0.043 120.420 120.500 -0.060 0.000 2.081 48 R HA -0.155 4.194 4.340 0.014 0.000 0.235 48 R C 2.239 178.502 176.300 -0.062 0.000 1.131 48 R CA 1.507 57.585 56.100 -0.036 0.000 0.960 48 R CB -0.411 29.868 30.300 -0.035 0.000 0.856 48 R HN 0.467 nan 8.270 nan 0.000 0.436 49 Q N -0.070 119.616 119.800 -0.189 0.000 2.096 49 Q HA -0.188 4.161 4.340 0.014 0.000 0.204 49 Q C 2.055 178.005 176.000 -0.083 0.000 0.982 49 Q CA 2.072 57.687 55.803 -0.313 0.000 0.850 49 Q CB -0.118 28.134 28.738 -0.810 0.000 0.901 49 Q HN 0.312 nan 8.270 nan 0.000 0.422 50 K N 0.839 121.199 120.400 -0.067 0.000 1.991 50 K HA -0.194 4.134 4.320 0.014 0.000 0.212 50 K C 2.060 178.738 176.600 0.131 0.000 1.049 50 K CA 1.401 57.715 56.287 0.044 0.000 0.932 50 K CB -0.106 32.404 32.500 0.017 0.000 0.717 50 K HN -0.053 nan 8.250 nan 0.000 0.441 51 K N 0.481 120.945 120.400 0.107 0.000 2.211 51 K HA -0.114 4.214 4.320 0.014 0.000 0.204 51 K C 1.622 178.400 176.600 0.298 0.000 1.047 51 K CA 0.910 57.298 56.287 0.168 0.000 0.935 51 K CB 0.085 32.651 32.500 0.110 0.000 0.728 51 K HN -0.035 nan 8.250 nan 0.000 0.452 52 V N 0.591 120.648 119.914 0.239 0.000 3.647 52 V HA 0.038 4.166 4.120 0.014 0.000 0.279 52 V C -0.418 175.743 176.094 0.112 0.000 1.314 52 V CA 0.562 63.007 62.300 0.242 0.000 1.125 52 V CB 0.542 32.458 31.823 0.156 0.000 0.907 52 V HN 0.184 nan 8.190 nan 0.000 0.434 53 T N 3.091 117.771 114.554 0.209 0.000 2.788 53 T HA 0.629 4.987 4.350 0.014 0.000 0.296 53 T C -0.775 174.037 174.700 0.187 0.000 1.009 53 T CA -0.165 62.036 62.100 0.169 0.000 0.949 53 T CB 0.410 69.517 68.868 0.400 0.000 0.946 53 T HN 0.339 nan 8.240 nan 0.000 0.453 54 F N -0.366 119.680 119.950 0.160 0.000 2.741 54 F HA 0.651 5.184 4.527 0.011 0.000 0.313 54 F C -0.836 174.999 175.800 0.060 0.000 1.153 54 F CA -1.488 56.571 58.000 0.097 0.000 0.931 54 F CB 0.859 39.907 39.000 0.080 0.000 1.335 54 F HN 0.176 nan 8.300 nan 0.000 0.460 55 D N 0.631 121.218 120.400 0.311 0.000 2.283 55 D HA 0.435 5.084 4.640 0.014 0.000 0.248 55 D C -0.989 175.454 176.300 0.239 0.000 1.072 55 D CA -0.158 53.949 54.000 0.179 0.000 0.929 55 D CB 1.366 42.233 40.800 0.112 0.000 1.182 55 D HN 0.558 nan 8.370 nan 0.000 0.433 56 R N 1.390 121.971 120.500 0.134 0.000 2.494 56 R HA 0.411 4.759 4.340 0.014 0.000 0.305 56 R C -0.717 175.615 176.300 0.053 0.000 0.959 56 R CA -0.691 55.481 56.100 0.120 0.000 0.864 56 R CB 1.587 31.940 30.300 0.087 0.000 1.159 56 R HN 0.284 nan 8.270 nan 0.000 0.446 57 L N 3.415 124.661 121.223 0.038 0.000 2.272 57 L HA 0.482 4.830 4.340 0.014 0.000 0.289 57 L C -1.181 175.684 176.870 -0.009 0.000 1.032 57 L CA -0.113 54.730 54.840 0.005 0.000 0.810 57 L CB 1.333 43.388 42.059 -0.006 0.000 1.205 57 L HN 0.744 nan 8.230 nan 0.000 0.422 58 Q N 4.377 124.164 119.800 -0.022 0.000 2.294 58 Q HA 0.486 4.834 4.340 0.014 0.000 0.264 58 Q C -2.004 173.966 176.000 -0.051 0.000 0.992 58 Q CA -0.499 55.281 55.803 -0.037 0.000 0.747 58 Q CB 2.244 30.953 28.738 -0.048 0.000 1.262 58 Q HN 0.562 nan 8.270 nan 0.000 0.452 59 V N 5.550 125.435 119.914 -0.049 0.000 2.409 59 V HA 0.489 4.617 4.120 0.014 0.000 0.291 59 V C -0.206 175.873 176.094 -0.025 0.000 1.020 59 V CA -0.608 61.663 62.300 -0.049 0.000 0.848 59 V CB 1.393 33.187 31.823 -0.050 0.000 0.990 59 V HN 0.728 nan 8.190 nan 0.000 0.430 60 L N 4.561 125.741 121.223 -0.071 0.000 2.352 60 L HA 0.804 5.153 4.340 0.014 0.000 0.269 60 L C -0.340 176.549 176.870 0.031 0.000 1.034 60 L CA -0.546 54.230 54.840 -0.106 0.000 0.806 60 L CB 1.878 43.722 42.059 -0.358 0.000 1.244 60 L HN 0.816 nan 8.230 nan 0.000 0.447 61 D N -2.158 118.322 120.400 0.133 0.000 2.798 61 D HA 0.174 4.823 4.640 0.014 0.000 0.308 61 D C -0.081 176.283 176.300 0.108 0.000 1.187 61 D CA -0.550 53.517 54.000 0.113 0.000 1.033 61 D CB 0.548 41.428 40.800 0.133 0.000 1.445 61 D HN 0.270 nan 8.370 nan 0.000 0.550 62 D N -1.240 119.157 120.400 -0.005 0.000 2.144 62 D HA -0.124 4.525 4.640 0.014 0.000 0.200 62 D C 1.687 177.975 176.300 -0.020 0.000 0.978 62 D CA 1.151 55.119 54.000 -0.054 0.000 0.833 62 D CB -0.199 40.508 40.800 -0.155 0.000 0.961 62 D HN 0.396 nan 8.370 nan 0.000 0.470 63 H N -0.425 118.714 119.070 0.116 0.000 2.352 63 H HA -0.165 4.399 4.556 0.014 0.000 0.299 63 H C 2.028 177.401 175.328 0.074 0.000 1.097 63 H CA 1.024 57.133 56.048 0.102 0.000 1.311 63 H CB -0.706 29.143 29.762 0.145 0.000 1.377 63 H HN 0.311 nan 8.280 nan 0.000 0.504 64 Y N 1.837 122.178 120.300 0.068 0.000 2.145 64 Y HA -0.209 4.350 4.550 0.016 0.000 0.286 64 Y C 2.688 178.535 175.900 -0.087 0.000 1.145 64 Y CA 1.579 59.592 58.100 -0.146 0.000 1.148 64 Y CB -0.021 38.252 38.460 -0.312 0.000 0.981 64 Y HN -0.035 nan 8.280 nan 0.000 0.507 65 R N -0.099 120.466 120.500 0.109 0.000 2.090 65 R HA -0.128 4.220 4.340 0.014 0.000 0.228 65 R C 1.737 178.019 176.300 -0.030 0.000 1.110 65 R CA 1.330 57.448 56.100 0.029 0.000 0.973 65 R CB -0.280 30.062 30.300 0.070 0.000 0.869 65 R HN 0.370 nan 8.270 nan 0.000 0.440 66 D N 0.189 120.587 120.400 -0.003 0.000 2.104 66 D HA -0.131 4.518 4.640 0.014 0.000 0.194 66 D C 1.931 178.212 176.300 -0.031 0.000 0.994 66 D CA 1.144 55.143 54.000 -0.001 0.000 0.830 66 D CB -0.202 40.622 40.800 0.040 0.000 0.959 66 D HN -0.023 nan 8.370 nan 0.000 0.452 67 V N 1.145 121.021 119.914 -0.064 0.000 2.427 67 V HA -0.161 3.967 4.120 0.014 0.000 0.248 67 V C 2.568 178.585 176.094 -0.129 0.000 1.051 67 V CA 0.834 63.077 62.300 -0.094 0.000 1.048 67 V CB -0.363 31.375 31.823 -0.143 0.000 0.666 67 V HN 0.236 nan 8.190 nan 0.000 0.456 68 L N -0.197 120.890 121.223 -0.226 0.000 2.012 68 L HA -0.264 4.084 4.340 0.014 0.000 0.210 68 L C 2.671 179.477 176.870 -0.108 0.000 1.073 68 L CA 2.021 56.730 54.840 -0.218 0.000 0.748 68 L CB -0.297 41.599 42.059 -0.271 0.000 0.891 68 L HN 0.322 nan 8.230 nan 0.000 0.431 69 K N -0.341 120.014 120.400 -0.075 0.000 2.057 69 K HA -0.206 4.123 4.320 0.014 0.000 0.207 69 K C 1.875 178.458 176.600 -0.028 0.000 1.049 69 K CA 1.721 57.983 56.287 -0.041 0.000 0.931 69 K CB -0.088 32.397 32.500 -0.025 0.000 0.714 69 K HN 0.434 nan 8.250 nan 0.000 0.440 70 E N 0.546 120.733 120.200 -0.022 0.000 2.077 70 E HA -0.167 4.192 4.350 0.014 0.000 0.193 70 E C 2.044 178.645 176.600 0.000 0.000 0.989 70 E CA 1.244 57.642 56.400 -0.003 0.000 0.800 70 E CB -0.073 29.634 29.700 0.012 0.000 0.746 70 E HN 0.258 nan 8.360 nan 0.000 0.452 71 M N 0.763 120.362 119.600 -0.002 0.000 2.065 71 M HA -0.210 4.278 4.480 0.014 0.000 0.259 71 M C 2.168 178.447 176.300 -0.035 0.000 1.069 71 M CA 1.637 56.930 55.300 -0.011 0.000 1.110 71 M CB -0.214 32.378 32.600 -0.013 0.000 1.328 71 M HN -0.055 nan 8.290 nan 0.000 0.405 72 K N 0.287 120.662 120.400 -0.041 0.000 2.103 72 K HA -0.131 4.198 4.320 0.014 0.000 0.207 72 K C 2.103 178.689 176.600 -0.024 0.000 1.048 72 K CA 1.464 57.730 56.287 -0.036 0.000 0.930 72 K CB -0.398 32.080 32.500 -0.038 0.000 0.716 72 K HN 0.332 nan 8.250 nan 0.000 0.444 73 A N 1.951 124.760 122.820 -0.019 0.000 1.917 73 A HA -0.250 4.078 4.320 0.014 0.000 0.219 73 A C 1.924 179.500 177.584 -0.014 0.000 1.182 73 A CA 1.805 53.835 52.037 -0.012 0.000 0.633 73 A CB -0.328 18.668 19.000 -0.007 0.000 0.819 73 A HN 0.228 nan 8.150 nan 0.000 0.448 74 K N -0.569 119.820 120.400 -0.019 0.000 2.062 74 K HA 0.097 4.426 4.320 0.014 0.000 0.205 74 K C 2.323 178.903 176.600 -0.033 0.000 1.051 74 K CA 0.877 57.148 56.287 -0.026 0.000 0.941 74 K CB -0.328 32.151 32.500 -0.036 0.000 0.719 74 K HN 0.413 nan 8.250 nan 0.000 0.440 75 A N 1.700 124.499 122.820 -0.035 0.000 1.958 75 A HA -0.245 4.083 4.320 0.014 0.000 0.221 75 A C 2.162 179.739 177.584 -0.012 0.000 1.178 75 A CA 2.389 54.411 52.037 -0.025 0.000 0.642 75 A CB -0.879 18.111 19.000 -0.018 0.000 0.816 75 A HN 0.427 nan 8.150 nan 0.000 0.453 76 S N -1.334 114.360 115.700 -0.010 0.000 2.474 76 S HA -0.117 4.361 4.470 0.014 0.000 0.235 76 S C 1.658 176.255 174.600 -0.005 0.000 0.997 76 S CA 1.705 59.903 58.200 -0.004 0.000 0.949 76 S CB -1.075 62.123 63.200 -0.004 0.000 0.766 76 S HN 0.492 nan 8.310 nan 0.000 0.517 77 T N 1.849 116.397 114.554 -0.010 0.000 2.849 77 T HA 0.048 4.407 4.350 0.014 0.000 0.270 77 T C 0.642 175.335 174.700 -0.011 0.000 1.066 77 T CA 0.931 63.024 62.100 -0.011 0.000 1.130 77 T CB -0.324 68.533 68.868 -0.018 0.000 0.864 77 T HN 0.294 nan 8.240 nan 0.000 0.481 78 V N 1.955 121.862 119.914 -0.013 0.000 2.498 78 V HA 0.332 4.460 4.120 0.014 0.000 0.279 78 V C 0.058 176.149 176.094 -0.005 0.000 1.048 78 V CA -0.783 61.508 62.300 -0.014 0.000 0.967 78 V CB 1.457 33.267 31.823 -0.022 0.000 0.988 78 V HN 0.159 nan 8.190 nan 0.000 0.473 79 K N 3.436 123.833 120.400 -0.005 0.000 2.221 79 K HA 0.795 5.123 4.320 0.014 0.000 0.258 79 K C -0.692 175.908 176.600 0.001 0.000 0.944 79 K CA -0.423 55.866 56.287 0.002 0.000 0.823 79 K CB 1.628 34.131 32.500 0.004 0.000 1.113 79 K HN 0.830 nan 8.250 nan 0.000 0.431 80 A N 3.613 126.437 122.820 0.007 0.000 2.386 80 A HA 0.512 4.840 4.320 0.014 0.000 0.311 80 A C -1.476 176.121 177.584 0.021 0.000 1.068 80 A CA -0.989 51.053 52.037 0.007 0.000 0.743 80 A CB 0.985 19.985 19.000 -0.001 0.000 1.258 80 A HN 0.818 nan 8.150 nan 0.000 0.429 81 K N 1.492 121.907 120.400 0.025 0.000 2.156 81 K HA 0.731 5.059 4.320 0.014 0.000 0.254 81 K C -1.144 175.480 176.600 0.040 0.000 0.950 81 K CA -0.717 55.588 56.287 0.030 0.000 0.849 81 K CB 1.219 33.734 32.500 0.025 0.000 1.100 81 K HN 0.302 nan 8.250 nan 0.000 0.434 82 L N 2.936 124.178 121.223 0.033 0.000 2.455 82 L HA 0.102 4.450 4.340 0.014 0.000 0.272 82 L C -0.347 176.510 176.870 -0.021 0.000 1.174 82 L CA 0.012 54.861 54.840 0.014 0.000 0.869 82 L CB 0.165 42.219 42.059 -0.008 0.000 1.130 82 L HN 0.578 nan 8.230 nan 0.000 0.474 83 L N 2.531 123.732 121.223 -0.037 0.000 2.436 83 L HA 0.285 4.633 4.340 0.014 0.000 0.265 83 L C 0.659 177.440 176.870 -0.148 0.000 1.168 83 L CA 0.348 55.147 54.840 -0.070 0.000 0.815 83 L CB 0.947 42.966 42.059 -0.066 0.000 1.109 83 L HN 0.813 nan 8.230 nan 0.000 0.462 84 S N 1.728 117.349 115.700 -0.133 0.000 2.614 84 S HA 0.289 4.768 4.470 0.014 0.000 0.265 84 S C 1.421 175.910 174.600 -0.186 0.000 1.303 84 S CA -0.596 57.507 58.200 -0.161 0.000 1.000 84 S CB 0.412 63.544 63.200 -0.115 0.000 0.935 84 S HN 0.473 nan 8.310 nan 0.000 0.551 85 I N 0.993 121.440 120.570 -0.205 0.000 2.208 85 I HA -0.215 3.963 4.170 0.014 0.000 0.245 85 I C 2.792 178.824 176.117 -0.142 0.000 1.097 85 I CA 1.656 62.843 61.300 -0.189 0.000 1.363 85 I CB -0.468 37.422 38.000 -0.183 0.000 1.051 85 I HN 0.803 nan 8.210 nan 0.000 0.413 86 E N 0.591 120.718 120.200 -0.121 0.000 2.033 86 E HA -0.293 4.065 4.350 0.014 0.000 0.199 86 E C 2.129 178.666 176.600 -0.106 0.000 1.011 86 E CA 1.838 58.179 56.400 -0.099 0.000 0.815 86 E CB -0.100 29.551 29.700 -0.081 0.000 0.755 86 E HN 0.519 nan 8.360 nan 0.000 0.451 87 E N 0.101 120.232 120.200 -0.114 0.000 2.077 87 E HA -0.199 4.159 4.350 0.014 0.000 0.193 87 E C 2.011 178.503 176.600 -0.179 0.000 0.989 87 E CA 0.888 57.210 56.400 -0.131 0.000 0.800 87 E CB -0.125 29.505 29.700 -0.118 0.000 0.746 87 E HN 0.253 nan 8.360 nan 0.000 0.452 88 A N 0.763 123.479 122.820 -0.173 0.000 1.877 88 A HA -0.202 4.126 4.320 0.014 0.000 0.216 88 A C 2.424 179.912 177.584 -0.160 0.000 1.186 88 A CA 1.338 53.265 52.037 -0.184 0.000 0.620 88 A CB -0.842 18.066 19.000 -0.154 0.000 0.822 88 A HN 0.387 nan 8.150 nan 0.000 0.443 89 C N -0.262 118.962 119.300 -0.127 0.000 2.440 89 C HA -0.037 4.431 4.460 0.014 0.000 0.278 89 C C 2.580 177.505 174.990 -0.108 0.000 1.295 89 C CA 0.992 59.950 59.018 -0.101 0.000 1.738 89 C CB -0.890 26.799 27.740 -0.085 0.000 1.987 89 C HN 0.526 nan 8.230 nan 0.000 0.492 90 K N 0.966 121.299 120.400 -0.112 0.000 2.209 90 K HA -0.012 4.316 4.320 0.014 0.000 0.204 90 K C 1.564 178.102 176.600 -0.104 0.000 1.048 90 K CA 0.975 57.208 56.287 -0.090 0.000 0.940 90 K CB -0.323 32.129 32.500 -0.080 0.000 0.729 90 K HN 0.564 nan 8.250 nan 0.000 0.451 91 L N 1.023 122.127 121.223 -0.197 0.000 2.552 91 L HA -0.013 4.335 4.340 0.014 0.000 0.227 91 L C 0.554 177.301 176.870 -0.204 0.000 1.146 91 L CA 0.271 54.940 54.840 -0.285 0.000 0.858 91 L CB -0.313 41.450 42.059 -0.493 0.000 0.969 91 L HN -0.063 nan 8.230 nan 0.000 0.451 92 T N 2.071 116.534 114.554 -0.151 0.000 2.779 92 T HA 0.202 4.560 4.350 0.014 0.000 0.296 92 T C -2.286 172.290 174.700 -0.206 0.000 0.938 92 T CA -1.091 60.923 62.100 -0.144 0.000 1.119 92 T CB 0.886 69.690 68.868 -0.105 0.000 0.891 92 T HN -0.111 nan 8.240 nan 0.000 0.526 93 P HA 0.170 nan 4.420 nan 0.000 0.268 93 P C -1.956 175.052 177.300 -0.485 0.000 1.205 93 P CA -1.564 61.261 63.100 -0.459 0.000 0.771 93 P CB 0.202 31.745 31.700 -0.261 0.000 0.858 94 P HA -0.157 nan 4.420 nan 0.000 0.218 94 P C 0.604 177.631 177.300 -0.454 0.000 1.148 94 P CA 1.730 64.471 63.100 -0.599 0.000 0.822 94 P CB -0.131 31.089 31.700 -0.800 0.000 0.784 95 H N -2.009 116.938 119.070 -0.205 0.000 2.487 95 H HA 0.320 4.884 4.556 0.014 0.000 0.290 95 H C 0.309 175.558 175.328 -0.132 0.000 1.081 95 H CA -0.354 55.612 56.048 -0.137 0.000 1.116 95 H CB -0.329 29.367 29.762 -0.111 0.000 1.560 95 H HN 0.026 nan 8.280 nan 0.000 0.548 96 S N 1.170 116.826 115.700 -0.072 0.000 2.568 96 S HA 0.253 4.732 4.470 0.014 0.000 0.282 96 S C 0.800 175.353 174.600 -0.078 0.000 1.338 96 S CA -0.359 57.782 58.200 -0.098 0.000 1.045 96 S CB 0.697 63.831 63.200 -0.110 0.000 0.873 96 S HN 0.555 nan 8.310 nan 0.000 0.516 97 A N 2.915 125.660 122.820 -0.125 0.000 2.580 97 A HA 0.201 4.529 4.320 0.014 0.000 0.244 97 A C 0.359 177.918 177.584 -0.042 0.000 1.045 97 A CA -0.196 51.791 52.037 -0.084 0.000 0.761 97 A CB -0.280 18.639 19.000 -0.134 0.000 0.962 97 A HN 0.668 nan 8.150 nan 0.000 0.512 98 K N 2.812 123.186 120.400 -0.042 0.000 2.355 98 K HA 0.381 4.710 4.320 0.014 0.000 0.270 98 K C 0.473 176.989 176.600 -0.141 0.000 1.003 98 K CA 0.044 56.275 56.287 -0.092 0.000 0.957 98 K CB 0.190 32.638 32.500 -0.087 0.000 0.939 98 K HN 0.422 nan 8.250 nan 0.000 0.482 99 S N 0.774 116.277 115.700 -0.329 0.000 2.559 99 S HA -0.035 4.443 4.470 0.014 0.000 0.282 99 S C 0.450 174.869 174.600 -0.302 0.000 1.336 99 S CA -0.286 57.685 58.200 -0.381 0.000 1.037 99 S CB 0.220 62.782 63.200 -1.063 0.000 0.853 99 S HN 0.615 nan 8.310 nan 0.000 0.523 100 K N 2.175 122.399 120.400 -0.293 0.000 2.504 100 K HA 0.022 4.351 4.320 0.014 0.000 0.195 100 K C -0.080 176.115 176.600 -0.675 0.000 1.036 100 K CA 0.858 56.835 56.287 -0.517 0.000 0.984 100 K CB -0.064 32.008 32.500 -0.714 0.000 0.788 100 K HN 0.594 nan 8.250 nan 0.000 0.488 101 F N 0.316 120.094 119.950 -0.288 0.000 2.925 101 F HA 0.267 4.802 4.527 0.013 0.000 0.302 101 F C 0.985 176.711 175.800 -0.124 0.000 1.189 101 F CA -0.503 57.363 58.000 -0.224 0.000 1.346 101 F CB 0.833 39.603 39.000 -0.383 0.000 0.954 101 F HN 0.045 nan 8.300 nan 0.000 0.506 102 G N 0.655 109.429 108.800 -0.042 0.000 2.149 102 G HA2 -0.296 3.672 3.960 0.014 0.000 0.235 102 G HA3 -0.296 3.672 3.960 0.014 0.000 0.235 102 G C -0.393 174.591 174.900 0.140 0.000 1.018 102 G CA 0.268 45.392 45.100 0.039 0.000 0.728 102 G HN 0.596 nan 8.290 nan 0.000 0.508 103 Y N -2.669 117.634 120.300 0.005 0.000 2.638 103 Y HA 0.787 5.345 4.550 0.014 0.000 0.335 103 Y C 0.335 176.243 175.900 0.013 0.000 1.155 103 Y CA -1.086 57.020 58.100 0.010 0.000 1.046 103 Y CB 0.695 39.165 38.460 0.017 0.000 1.303 103 Y HN 0.686 nan 8.280 nan 0.000 0.460 104 G N -0.137 108.740 108.800 0.128 0.000 3.140 104 G HA2 0.543 4.512 3.960 0.014 0.000 0.271 104 G HA3 0.543 4.512 3.960 0.014 0.000 0.271 104 G C 0.200 175.168 174.900 0.113 0.000 1.370 104 G CA -0.762 44.361 45.100 0.038 0.000 1.014 104 G HN 1.188 nan 8.290 nan 0.000 0.541 105 A N -0.076 122.765 122.820 0.034 0.000 1.908 105 A HA -0.100 4.228 4.320 0.014 0.000 0.218 105 A C 2.185 179.756 177.584 -0.021 0.000 1.181 105 A CA 2.699 54.735 52.037 -0.001 0.000 0.627 105 A CB -0.600 18.361 19.000 -0.066 0.000 0.818 105 A HN 0.783 nan 8.150 nan 0.000 0.445 106 K N 0.112 120.500 120.400 -0.021 0.000 2.147 106 K HA -0.141 4.187 4.320 0.014 0.000 0.205 106 K C 1.060 177.656 176.600 -0.006 0.000 1.049 106 K CA 1.951 58.217 56.287 -0.035 0.000 0.936 106 K CB -0.344 32.143 32.500 -0.022 0.000 0.722 106 K HN 0.450 nan 8.250 nan 0.000 0.446 107 D N 0.574 120.998 120.400 0.040 0.000 2.162 107 D HA -0.074 4.574 4.640 0.014 0.000 0.203 107 D C 2.009 178.320 176.300 0.019 0.000 0.967 107 D CA 1.103 55.131 54.000 0.046 0.000 0.840 107 D CB -0.020 40.846 40.800 0.109 0.000 0.972 107 D HN 0.100 nan 8.370 nan 0.000 0.482 108 V N 1.641 121.588 119.914 0.055 0.000 2.295 108 V HA -0.238 3.890 4.120 0.014 0.000 0.246 108 V C 2.501 178.575 176.094 -0.034 0.000 1.049 108 V CA 1.613 63.921 62.300 0.014 0.000 1.024 108 V CB -0.379 31.485 31.823 0.069 0.000 0.648 108 V HN 0.116 nan 8.190 nan 0.000 0.447 109 R N 0.278 120.751 120.500 -0.045 0.000 2.115 109 R HA -0.092 4.257 4.340 0.014 0.000 0.230 109 R C 1.865 178.132 176.300 -0.055 0.000 1.111 109 R CA 1.368 57.428 56.100 -0.067 0.000 0.976 109 R CB -0.364 29.879 30.300 -0.096 0.000 0.870 109 R HN 0.504 nan 8.270 nan 0.000 0.445 110 N N 0.832 119.505 118.700 -0.044 0.000 2.515 110 N HA 0.030 4.779 4.740 0.014 0.000 0.185 110 N C 0.198 175.682 175.510 -0.043 0.000 1.109 110 N CA 0.394 53.421 53.050 -0.038 0.000 0.903 110 N CB 0.089 38.559 38.487 -0.028 0.000 0.969 110 N HN 0.131 nan 8.380 nan 0.000 0.450 111 L N 0.551 121.742 121.223 -0.052 0.000 3.634 111 L HA -0.214 4.135 4.340 0.014 0.000 0.423 111 L C 0.156 176.988 176.870 -0.063 0.000 1.253 111 L CA -0.108 54.693 54.840 -0.064 0.000 0.885 111 L CB -2.451 39.571 42.059 -0.062 0.000 1.789 111 L HN 0.110 nan 8.230 nan 0.000 0.904 112 S N -0.237 115.426 115.700 -0.060 0.000 2.546 112 S HA 0.157 4.635 4.470 0.014 0.000 0.290 112 S C 1.569 176.122 174.600 -0.078 0.000 1.290 112 S CA 0.331 58.498 58.200 -0.054 0.000 1.069 112 S CB 1.672 64.850 63.200 -0.035 0.000 0.846 112 S HN 0.595 nan 8.310 nan 0.000 0.495 113 S N 4.571 120.237 115.700 -0.057 0.000 2.407 113 S HA -0.261 4.217 4.470 0.014 0.000 0.235 113 S C 1.932 176.487 174.600 -0.075 0.000 1.036 113 S CA 1.813 59.978 58.200 -0.058 0.000 1.013 113 S CB -0.534 62.645 63.200 -0.035 0.000 0.820 113 S HN 0.881 nan 8.310 nan 0.000 0.476 114 R N 0.508 120.961 120.500 -0.078 0.000 2.057 114 R HA 0.091 4.440 4.340 0.014 0.000 0.229 114 R C 2.679 178.829 176.300 -0.250 0.000 1.136 114 R CA 1.202 57.249 56.100 -0.089 0.000 0.952 114 R CB -0.911 29.378 30.300 -0.018 0.000 0.848 114 R HN 0.493 nan 8.270 nan 0.000 0.430 115 A N 0.881 123.440 122.820 -0.435 0.000 1.873 115 A HA -0.203 4.125 4.320 0.014 0.000 0.218 115 A C 2.291 179.586 177.584 -0.482 0.000 1.193 115 A CA 2.347 53.826 52.037 -0.930 0.000 0.629 115 A CB -1.158 17.476 19.000 -0.611 0.000 0.826 115 A HN 0.382 nan 8.150 nan 0.000 0.447 116 V N -1.379 118.381 119.914 -0.257 0.000 2.343 116 V HA -0.269 3.860 4.120 0.014 0.000 0.247 116 V C 1.949 177.965 176.094 -0.129 0.000 1.051 116 V CA 2.346 64.548 62.300 -0.165 0.000 1.036 116 V CB -1.295 30.455 31.823 -0.122 0.000 0.654 116 V HN 0.486 nan 8.190 nan 0.000 0.451 117 N N 0.241 118.877 118.700 -0.107 0.000 2.104 117 N HA -0.224 4.525 4.740 0.014 0.000 0.190 117 N C 1.967 177.446 175.510 -0.051 0.000 1.024 117 N CA 2.157 55.168 53.050 -0.064 0.000 0.853 117 N CB -0.864 37.602 38.487 -0.036 0.000 1.008 117 N HN 0.822 nan 8.380 nan 0.000 0.424 118 H N 0.825 119.799 119.070 -0.160 0.000 2.353 118 H HA 0.008 4.572 4.556 0.014 0.000 0.300 118 H C 2.086 177.368 175.328 -0.078 0.000 1.090 118 H CA 1.098 57.076 56.048 -0.115 0.000 1.327 118 H CB 0.002 29.724 29.762 -0.067 0.000 1.383 118 H HN 0.136 nan 8.280 nan 0.000 0.508 119 I N 0.669 121.137 120.570 -0.169 0.000 2.179 119 I HA -0.275 3.903 4.170 0.014 0.000 0.242 119 I C 2.935 178.997 176.117 -0.092 0.000 1.088 119 I CA 1.092 62.312 61.300 -0.134 0.000 1.357 119 I CB -0.264 37.691 38.000 -0.075 0.000 1.051 119 I HN 0.189 nan 8.210 nan 0.000 0.409 120 R N 0.585 121.039 120.500 -0.077 0.000 2.105 120 R HA -0.165 4.183 4.340 0.014 0.000 0.239 120 R C 2.573 178.887 176.300 0.023 0.000 1.135 120 R CA 1.893 57.987 56.100 -0.010 0.000 0.967 120 R CB -0.533 29.749 30.300 -0.031 0.000 0.861 120 R HN 0.532 nan 8.270 nan 0.000 0.442 121 S N 0.235 115.892 115.700 -0.072 0.000 2.371 121 S HA -0.068 4.410 4.470 0.014 0.000 0.224 121 S C 2.197 176.724 174.600 -0.121 0.000 1.029 121 S CA 1.044 59.191 58.200 -0.088 0.000 0.978 121 S CB -0.538 62.595 63.200 -0.111 0.000 0.833 121 S HN 0.040 nan 8.310 nan 0.000 0.466 122 V N 1.249 121.025 119.914 -0.229 0.000 2.282 122 V HA -0.185 3.944 4.120 0.014 0.000 0.249 122 V C 2.261 178.338 176.094 -0.028 0.000 1.057 122 V CA 2.098 64.288 62.300 -0.184 0.000 1.032 122 V CB -1.144 30.538 31.823 -0.235 0.000 0.645 122 V HN 0.730 nan 8.190 nan 0.000 0.447 123 W N 0.935 122.151 121.300 -0.140 0.000 2.355 123 W HA -0.161 4.508 4.660 0.015 0.000 0.309 123 W C 2.420 178.894 176.519 -0.076 0.000 1.206 123 W CA 1.828 59.119 57.345 -0.090 0.000 1.284 123 W CB -0.122 29.291 29.460 -0.077 0.000 1.145 123 W HN 0.275 nan 8.180 nan 0.000 0.502 124 E N 0.531 120.752 120.200 0.035 0.000 2.118 124 E HA -0.253 4.106 4.350 0.014 0.000 0.195 124 E C 1.489 178.005 176.600 -0.140 0.000 0.992 124 E CA 1.983 58.345 56.400 -0.063 0.000 0.804 124 E CB -0.780 28.924 29.700 0.007 0.000 0.741 124 E HN 0.439 nan 8.360 nan 0.000 0.458 125 D N -0.394 119.930 120.400 -0.127 0.000 2.183 125 D HA -0.120 4.529 4.640 0.014 0.000 0.203 125 D C 1.792 177.992 176.300 -0.167 0.000 0.969 125 D CA 0.294 54.220 54.000 -0.124 0.000 0.842 125 D CB 0.086 40.823 40.800 -0.104 0.000 0.957 125 D HN -0.014 nan 8.370 nan 0.000 0.484 126 L N 0.279 121.356 121.223 -0.244 0.000 2.093 126 L HA -0.003 4.345 4.340 0.014 0.000 0.208 126 L C 2.042 178.707 176.870 -0.341 0.000 1.085 126 L CA 1.303 55.956 54.840 -0.312 0.000 0.755 126 L CB -0.545 41.246 42.059 -0.446 0.000 0.904 126 L HN 0.259 nan 8.230 nan 0.000 0.435 127 L N -1.642 119.347 121.223 -0.390 0.000 2.131 127 L HA -0.125 4.223 4.340 0.014 0.000 0.206 127 L C 2.246 179.014 176.870 -0.170 0.000 1.087 127 L CA 0.888 55.553 54.840 -0.293 0.000 0.767 127 L CB -0.410 41.478 42.059 -0.284 0.000 0.917 127 L HN 0.281 nan 8.230 nan 0.000 0.441 128 E N -0.681 119.433 120.200 -0.143 0.000 2.122 128 E HA -0.093 4.265 4.350 0.014 0.000 0.190 128 E C 0.426 176.977 176.600 -0.083 0.000 0.977 128 E CA 0.401 56.745 56.400 -0.093 0.000 0.820 128 E CB 0.330 29.985 29.700 -0.075 0.000 0.770 128 E HN 0.195 nan 8.360 nan 0.000 0.462 129 D N -0.562 119.781 120.400 -0.096 0.000 2.344 129 D HA 0.108 4.756 4.640 0.014 0.000 0.239 129 D C 0.017 176.268 176.300 -0.082 0.000 1.064 129 D CA -0.101 53.853 54.000 -0.076 0.000 0.829 129 D CB 1.748 42.508 40.800 -0.067 0.000 1.129 129 D HN -0.192 nan 8.370 nan 0.000 0.506 130 T N 2.792 117.308 114.554 -0.064 0.000 3.051 130 T HA 0.059 4.418 4.350 0.014 0.000 0.255 130 T C 1.179 175.851 174.700 -0.047 0.000 1.085 130 T CA 0.568 62.632 62.100 -0.059 0.000 1.109 130 T CB 0.597 69.439 68.868 -0.045 0.000 0.921 130 T HN 0.458 nan 8.240 nan 0.000 0.488 131 E N 0.413 120.590 120.200 -0.038 0.000 2.391 131 E HA 0.118 4.476 4.350 0.014 0.000 0.206 131 E C 0.054 176.644 176.600 -0.016 0.000 0.851 131 E CA 0.061 56.447 56.400 -0.024 0.000 1.059 131 E CB 0.540 30.228 29.700 -0.019 0.000 1.065 131 E HN 0.123 nan 8.360 nan 0.000 0.512 132 T N 4.734 119.277 114.554 -0.019 0.000 2.765 132 T HA 0.078 4.436 4.350 0.014 0.000 0.284 132 T C -2.487 172.212 174.700 -0.002 0.000 0.946 132 T CA -0.901 61.196 62.100 -0.006 0.000 1.185 132 T CB 0.390 69.253 68.868 -0.008 0.000 0.887 132 T HN -0.082 nan 8.240 nan 0.000 0.532 133 P HA 0.163 nan 4.420 nan 0.000 0.265 133 P C -0.097 177.206 177.300 0.006 0.000 1.193 133 P CA -0.164 62.950 63.100 0.022 0.000 0.765 133 P CB 0.407 32.160 31.700 0.089 0.000 0.823 134 I N 2.271 122.828 120.570 -0.022 0.000 2.472 134 I HA 0.143 4.321 4.170 0.014 0.000 0.290 134 I C 0.904 177.012 176.117 -0.015 0.000 1.016 134 I CA -0.360 60.931 61.300 -0.015 0.000 1.348 134 I CB 0.756 38.734 38.000 -0.038 0.000 1.417 134 I HN 0.307 nan 8.210 nan 0.000 0.521 135 D N 4.035 124.443 120.400 0.013 0.000 2.372 135 D HA 0.256 4.904 4.640 0.014 0.000 0.243 135 D C -0.546 175.736 176.300 -0.030 0.000 1.121 135 D CA 0.208 54.207 54.000 -0.002 0.000 0.898 135 D CB 0.901 41.718 40.800 0.029 0.000 1.202 135 D HN 0.583 nan 8.370 nan 0.000 0.428 136 T N -0.701 113.805 114.554 -0.079 0.000 2.900 136 T HA 0.571 4.929 4.350 0.014 0.000 0.295 136 T C -0.245 174.318 174.700 -0.229 0.000 1.044 136 T CA -0.975 61.041 62.100 -0.140 0.000 0.995 136 T CB 1.457 70.262 68.868 -0.105 0.000 1.072 136 T HN 0.198 nan 8.240 nan 0.000 0.473 137 T N 2.553 116.819 114.554 -0.480 0.000 2.909 137 T HA 0.600 4.959 4.350 0.014 0.000 0.286 137 T C -0.303 174.108 174.700 -0.481 0.000 1.002 137 T CA -0.633 61.139 62.100 -0.547 0.000 1.074 137 T CB 0.728 69.096 68.868 -0.833 0.000 0.984 137 T HN 0.701 nan 8.240 nan 0.000 0.495 138 I N 3.281 123.730 120.570 -0.202 0.000 2.465 138 I HA 0.544 4.723 4.170 0.014 0.000 0.291 138 I C -1.220 174.904 176.117 0.012 0.000 1.014 138 I CA -0.889 60.385 61.300 -0.044 0.000 1.093 138 I CB 1.034 39.068 38.000 0.056 0.000 1.267 138 I HN 0.397 nan 8.210 nan 0.000 0.431 139 M N 6.180 125.833 119.600 0.089 0.000 2.433 139 M HA 0.406 4.894 4.480 0.014 0.000 0.290 139 M C -0.660 175.699 176.300 0.098 0.000 1.173 139 M CA -0.536 54.835 55.300 0.118 0.000 0.905 139 M CB 1.901 34.643 32.600 0.236 0.000 1.692 139 M HN 0.611 nan 8.290 nan 0.000 0.462 140 A N 2.805 125.664 122.820 0.065 0.000 2.395 140 A HA 0.308 4.637 4.320 0.014 0.000 0.286 140 A C 0.170 177.795 177.584 0.069 0.000 1.193 140 A CA -0.163 51.907 52.037 0.054 0.000 0.852 140 A CB -0.064 18.955 19.000 0.032 0.000 1.118 140 A HN 0.774 nan 8.150 nan 0.000 0.524 141 K N 2.058 122.504 120.400 0.076 0.000 2.401 141 K HA 0.186 4.515 4.320 0.014 0.000 0.278 141 K C 0.146 176.774 176.600 0.046 0.000 1.018 141 K CA 0.201 56.527 56.287 0.065 0.000 0.981 141 K CB 0.397 32.942 32.500 0.074 0.000 0.933 141 K HN 0.574 nan 8.250 nan 0.000 0.477 142 S N 3.745 119.452 115.700 0.012 0.000 2.423 142 S HA 0.181 4.659 4.470 0.014 0.000 0.317 142 S C -1.190 173.338 174.600 -0.120 0.000 1.065 142 S CA -0.672 57.508 58.200 -0.034 0.000 1.111 142 S CB 0.232 63.414 63.200 -0.029 0.000 0.968 142 S HN 0.577 nan 8.310 nan 0.000 0.474 143 E N 2.304 122.418 120.200 -0.143 0.000 2.256 143 E HA 0.487 4.845 4.350 0.014 0.000 0.267 143 E C -0.909 175.326 176.600 -0.609 0.000 0.892 143 E CA -1.033 55.163 56.400 -0.340 0.000 0.775 143 E CB 2.169 31.731 29.700 -0.230 0.000 1.207 143 E HN 0.460 nan 8.360 nan 0.000 0.420 144 V N 1.627 120.998 119.914 -0.905 0.000 2.532 144 V HA 0.708 4.836 4.120 0.014 0.000 0.295 144 V C -1.355 174.009 176.094 -1.218 0.000 1.041 144 V CA -0.089 61.629 62.300 -0.970 0.000 0.926 144 V CB 0.336 31.607 31.823 -0.920 0.000 0.992 144 V HN 0.618 nan 8.190 nan 0.000 0.457 145 F N 3.438 122.980 119.950 -0.680 0.000 2.692 145 F HA 0.663 5.199 4.527 0.014 0.000 0.320 145 F C -0.027 175.561 175.800 -0.353 0.000 1.123 145 F CA -0.672 57.032 58.000 -0.493 0.000 0.961 145 F CB 1.328 40.032 39.000 -0.493 0.000 1.383 145 F HN 0.768 nan 8.300 nan 0.000 0.483 146 C N 2.640 122.030 119.300 0.149 0.000 2.341 146 C HA 0.774 5.242 4.460 0.014 0.000 0.338 146 C C 0.021 175.209 174.990 0.331 0.000 1.257 146 C CA -0.735 58.407 59.018 0.206 0.000 1.883 146 C CB -0.019 27.796 27.740 0.125 0.000 2.334 146 C HN 0.686 nan 8.230 nan 0.000 0.524 147 V N 5.847 125.974 119.914 0.355 0.000 2.788 147 V HA 0.186 4.314 4.120 0.014 0.000 0.307 147 V C 0.387 176.553 176.094 0.118 0.000 1.069 147 V CA -0.011 62.431 62.300 0.237 0.000 1.173 147 V CB 0.086 31.971 31.823 0.103 0.000 0.925 147 V HN 1.020 nan 8.190 nan 0.000 0.492 148 Q N 4.058 123.897 119.800 0.066 0.000 2.364 148 Q HA 0.228 4.576 4.340 0.014 0.000 0.267 148 Q C -1.827 174.182 176.000 0.014 0.000 0.999 148 Q CA -0.958 54.861 55.803 0.027 0.000 0.886 148 Q CB 0.278 29.015 28.738 -0.001 0.000 1.243 148 Q HN 0.556 nan 8.270 nan 0.000 0.415 149 P HA -0.299 nan 4.420 nan 0.000 0.219 149 P C 0.157 177.455 177.300 -0.004 0.000 1.158 149 P CA 2.032 65.135 63.100 0.005 0.000 0.895 149 P CB -0.118 31.583 31.700 0.002 0.000 0.792 154 R N 0.195 120.606 120.500 -0.147 0.000 2.867 154 R HA 0.518 4.867 4.340 0.014 0.000 0.268 154 R C -0.524 175.721 176.300 -0.090 0.000 1.014 154 R CA -1.062 54.923 56.100 -0.191 0.000 0.946 154 R CB 2.516 32.551 30.300 -0.443 0.000 1.208 154 R HN 0.423 nan 8.270 nan 0.000 0.477 155 K N 2.445 122.830 120.400 -0.026 0.000 2.205 155 K HA 0.291 4.619 4.320 0.014 0.000 0.279 155 K C -2.115 174.480 176.600 -0.009 0.000 1.027 155 K CA -1.582 54.647 56.287 -0.096 0.000 0.932 155 K CB 0.807 33.091 32.500 -0.360 0.000 1.032 155 K HN 0.318 nan 8.250 nan 0.000 0.466 156 P HA 0.068 nan 4.420 nan 0.000 0.276 156 P C -0.772 176.550 177.300 0.037 0.000 1.244 156 P CA -0.482 62.623 63.100 0.008 0.000 0.801 156 P CB 0.700 32.392 31.700 -0.013 0.000 1.006 157 A N 2.824 125.677 122.820 0.054 0.000 2.483 157 A HA 0.105 4.433 4.320 0.014 0.000 0.238 157 A C 0.703 178.326 177.584 0.064 0.000 1.070 157 A CA -0.054 52.029 52.037 0.077 0.000 0.770 157 A CB -0.267 18.770 19.000 0.062 0.000 1.008 157 A HN 0.462 nan 8.150 nan 0.000 0.497 158 R N 0.323 120.878 120.500 0.092 0.000 2.615 158 R HA 0.455 4.804 4.340 0.014 0.000 0.270 158 R C -0.643 175.706 176.300 0.082 0.000 1.081 158 R CA -0.277 55.878 56.100 0.092 0.000 1.154 158 R CB 0.440 30.812 30.300 0.120 0.000 1.063 158 R HN 0.668 nan 8.270 nan 0.000 0.519 159 L N 2.186 123.460 121.223 0.085 0.000 2.334 159 L HA 0.534 4.883 4.340 0.014 0.000 0.275 159 L C -0.383 176.567 176.870 0.134 0.000 1.036 159 L CA -0.970 53.923 54.840 0.089 0.000 0.807 159 L CB 1.321 43.413 42.059 0.056 0.000 1.231 159 L HN 0.429 nan 8.230 nan 0.000 0.438 160 I N 1.953 122.621 120.570 0.164 0.000 2.533 160 I HA 0.476 4.654 4.170 0.014 0.000 0.290 160 I C -0.979 175.297 176.117 0.265 0.000 1.056 160 I CA -0.376 61.058 61.300 0.224 0.000 1.057 160 I CB 2.060 40.199 38.000 0.232 0.000 1.240 160 I HN 0.169 nan 8.210 nan 0.000 0.423 161 V N 8.797 128.865 119.914 0.256 0.000 2.407 161 V HA 0.572 4.700 4.120 0.014 0.000 0.291 161 V C -0.739 175.503 176.094 0.247 0.000 1.018 161 V CA -0.470 61.932 62.300 0.170 0.000 0.842 161 V CB 0.958 32.872 31.823 0.153 0.000 0.996 161 V HN 0.572 nan 8.190 nan 0.000 0.426 162 F N 5.276 125.274 119.950 0.080 0.000 2.588 162 F HA 0.959 5.495 4.527 0.016 0.000 0.310 162 F C -3.008 172.834 175.800 0.070 0.000 1.082 162 F CA -2.842 55.205 58.000 0.078 0.000 0.929 162 F CB 1.868 40.909 39.000 0.068 0.000 1.254 162 F HN 0.279 nan 8.300 nan 0.000 0.455 163 P HA 0.173 nan 4.420 nan 0.000 0.278 163 P C -1.036 176.419 177.300 0.258 0.000 1.266 163 P CA -0.176 63.017 63.100 0.154 0.000 0.807 163 P CB 1.221 33.006 31.700 0.141 0.000 1.094 164 D N -0.447 120.079 120.400 0.211 0.000 2.419 164 D HA -0.091 4.558 4.640 0.014 0.000 0.236 164 D C 1.378 177.832 176.300 0.257 0.000 1.165 164 D CA -0.210 53.946 54.000 0.260 0.000 0.882 164 D CB 0.313 41.322 40.800 0.348 0.000 1.201 164 D HN 0.121 nan 8.370 nan 0.000 0.443 165 L N 3.706 125.057 121.223 0.214 0.000 2.013 165 L HA -0.038 4.310 4.340 0.014 0.000 0.212 165 L C 2.113 179.133 176.870 0.251 0.000 1.073 165 L CA 2.659 57.606 54.840 0.178 0.000 0.753 165 L CB -1.210 40.903 42.059 0.090 0.000 0.890 165 L HN 0.683 nan 8.230 nan 0.000 0.432 166 G N -1.065 107.965 108.800 0.383 0.000 2.469 166 G HA2 -0.256 3.713 3.960 0.014 0.000 0.219 166 G HA3 -0.256 3.713 3.960 0.014 0.000 0.219 166 G C 1.523 176.545 174.900 0.202 0.000 1.150 166 G CA 1.325 46.667 45.100 0.404 0.000 0.763 166 G HN 0.392 nan 8.290 nan 0.000 0.561 167 V N 0.297 120.324 119.914 0.189 0.000 2.358 167 V HA -0.109 4.019 4.120 0.014 0.000 0.246 167 V C 2.870 179.050 176.094 0.143 0.000 1.047 167 V CA 2.000 64.380 62.300 0.133 0.000 1.035 167 V CB -0.475 31.417 31.823 0.116 0.000 0.658 167 V HN 0.266 nan 8.190 nan 0.000 0.452 168 R N -0.290 120.303 120.500 0.155 0.000 2.105 168 R HA -0.138 4.211 4.340 0.014 0.000 0.239 168 R C 2.200 178.562 176.300 0.102 0.000 1.135 168 R CA 1.459 57.639 56.100 0.134 0.000 0.967 168 R CB -0.562 29.808 30.300 0.118 0.000 0.861 168 R HN 0.406 nan 8.270 nan 0.000 0.442 169 V N -0.294 119.678 119.914 0.096 0.000 2.343 169 V HA -0.320 3.808 4.120 0.014 0.000 0.247 169 V C 2.266 178.399 176.094 0.065 0.000 1.051 169 V CA 1.673 64.005 62.300 0.052 0.000 1.036 169 V CB -0.386 31.466 31.823 0.049 0.000 0.654 169 V HN 0.510 nan 8.190 nan 0.000 0.451 170 C N -0.199 119.181 119.300 0.132 0.000 2.432 170 C HA -0.100 4.368 4.460 0.014 0.000 0.280 170 C C 2.605 177.766 174.990 0.284 0.000 1.353 170 C CA 0.572 59.743 59.018 0.255 0.000 1.766 170 C CB -1.039 26.912 27.740 0.352 0.000 1.924 170 C HN 0.621 nan 8.230 nan 0.000 0.509 171 E N 1.057 121.378 120.200 0.202 0.000 2.077 171 E HA -0.205 4.153 4.350 0.014 0.000 0.193 171 E C 2.124 178.833 176.600 0.182 0.000 0.989 171 E CA 1.116 57.644 56.400 0.212 0.000 0.800 171 E CB -0.113 29.721 29.700 0.222 0.000 0.746 171 E HN 0.632 nan 8.360 nan 0.000 0.452 172 K N 0.402 120.875 120.400 0.121 0.000 2.032 172 K HA -0.126 4.203 4.320 0.014 0.000 0.209 172 K C 2.182 178.833 176.600 0.084 0.000 1.048 172 K CA 1.432 57.769 56.287 0.083 0.000 0.927 172 K CB -0.118 32.353 32.500 -0.048 0.000 0.712 172 K HN 0.097 nan 8.250 nan 0.000 0.441 173 M N 0.200 119.818 119.600 0.031 0.000 2.080 173 M HA -0.186 4.302 4.480 0.014 0.000 0.260 173 M C 2.391 178.740 176.300 0.082 0.000 1.068 173 M CA 1.809 57.082 55.300 -0.045 0.000 1.109 173 M CB -0.294 32.124 32.600 -0.305 0.000 1.342 173 M HN 0.248 nan 8.290 nan 0.000 0.405 174 A N -0.707 122.260 122.820 0.245 0.000 1.970 174 A HA 0.044 4.372 4.320 0.014 0.000 0.216 174 A C 1.834 179.507 177.584 0.149 0.000 1.170 174 A CA 1.153 53.365 52.037 0.291 0.000 0.645 174 A CB -0.179 19.034 19.000 0.355 0.000 0.816 174 A HN 0.506 nan 8.150 nan 0.000 0.447 175 L N -3.409 117.890 121.223 0.127 0.000 2.993 175 L HA 0.185 4.533 4.340 0.014 0.000 0.264 175 L C 1.861 178.761 176.870 0.050 0.000 1.154 175 L CA 0.031 54.891 54.840 0.035 0.000 0.972 175 L CB 0.032 42.099 42.059 0.012 0.000 1.373 175 L HN 0.422 nan 8.230 nan 0.000 0.564 176 Y N 1.626 121.931 120.300 0.008 0.000 2.097 176 Y HA -0.343 4.215 4.550 0.014 0.000 0.282 176 Y C 2.183 178.105 175.900 0.037 0.000 1.152 176 Y CA 2.378 60.496 58.100 0.029 0.000 1.136 176 Y CB -0.011 38.449 38.460 -0.001 0.000 0.975 176 Y HN 0.234 nan 8.280 nan 0.000 0.498 177 D N -0.778 119.627 120.400 0.008 0.000 2.144 177 D HA -0.170 4.478 4.640 0.014 0.000 0.199 177 D C 2.104 178.331 176.300 -0.122 0.000 0.984 177 D CA 1.487 55.442 54.000 -0.076 0.000 0.834 177 D CB -0.146 40.667 40.800 0.022 0.000 0.955 177 D HN 0.266 nan 8.370 nan 0.000 0.465 178 V N -0.210 119.637 119.914 -0.112 0.000 2.229 178 V HA -0.174 3.954 4.120 0.014 0.000 0.243 178 V C 2.480 178.452 176.094 -0.204 0.000 1.042 178 V CA 1.419 63.629 62.300 -0.150 0.000 1.000 178 V CB -0.656 31.046 31.823 -0.202 0.000 0.637 178 V HN 0.148 nan 8.190 nan 0.000 0.446 179 V N 1.074 120.843 119.914 -0.242 0.000 2.828 179 V HA -0.155 3.974 4.120 0.014 0.000 0.260 179 V C 2.144 178.096 176.094 -0.236 0.000 1.101 179 V CA 2.210 64.372 62.300 -0.231 0.000 1.123 179 V CB -0.139 31.580 31.823 -0.174 0.000 0.704 179 V HN 0.786 nan 8.190 nan 0.000 0.493 180 S N -3.691 111.857 115.700 -0.254 0.000 2.559 180 S HA 0.108 4.586 4.470 0.014 0.000 0.226 180 S C 1.302 175.795 174.600 -0.178 0.000 1.000 180 S CA 0.392 58.448 58.200 -0.241 0.000 0.948 180 S CB 0.893 63.928 63.200 -0.276 0.000 0.870 180 S HN 0.499 nan 8.310 nan 0.000 0.497 181 T N 1.692 116.140 114.554 -0.177 0.000 3.019 181 T HA 0.330 4.688 4.350 0.014 0.000 0.247 181 T C 1.422 176.018 174.700 -0.173 0.000 0.992 181 T CA 0.133 62.150 62.100 -0.139 0.000 1.036 181 T CB -0.155 68.655 68.868 -0.098 0.000 1.063 181 T HN 0.263 nan 8.240 nan 0.000 0.476 182 L N 1.981 123.096 121.223 -0.180 0.000 2.109 182 L HA 0.092 4.441 4.340 0.014 0.000 0.207 182 L C -1.092 175.619 176.870 -0.265 0.000 1.086 182 L CA 1.169 55.912 54.840 -0.161 0.000 0.760 182 L CB -0.692 41.324 42.059 -0.072 0.000 0.910 182 L HN 0.088 nan 8.230 nan 0.000 0.437 183 P HA -0.240 nan 4.420 nan 0.000 0.215 183 P C 1.274 178.148 177.300 -0.710 0.000 1.153 183 P CA 1.407 64.078 63.100 -0.715 0.000 0.853 183 P CB 0.010 30.899 31.700 -1.351 0.000 0.788 184 Q N 0.281 119.710 119.800 -0.618 0.000 2.061 184 Q HA -0.168 4.181 4.340 0.014 0.000 0.204 184 Q C 2.091 177.964 176.000 -0.212 0.000 0.984 184 Q CA 2.318 57.940 55.803 -0.303 0.000 0.846 184 Q CB -1.369 27.270 28.738 -0.165 0.000 0.902 184 Q HN 0.106 nan 8.270 nan 0.000 0.421 185 A N -0.569 122.138 122.820 -0.188 0.000 1.940 185 A HA -0.154 4.175 4.320 0.014 0.000 0.219 185 A C 2.227 179.732 177.584 -0.132 0.000 1.176 185 A CA 1.866 53.827 52.037 -0.127 0.000 0.631 185 A CB -0.703 18.235 19.000 -0.102 0.000 0.814 185 A HN 0.306 nan 8.150 nan 0.000 0.446 186 V N -0.950 118.850 119.914 -0.189 0.000 2.374 186 V HA -0.127 4.001 4.120 0.014 0.000 0.241 186 V C 2.458 178.392 176.094 -0.266 0.000 1.034 186 V CA 1.966 64.148 62.300 -0.196 0.000 1.037 186 V CB -0.517 31.175 31.823 -0.218 0.000 0.682 186 V HN 0.548 nan 8.190 nan 0.000 0.463 187 M N -0.715 118.646 119.600 -0.397 0.000 2.510 187 M HA 0.317 4.805 4.480 0.014 0.000 0.256 187 M C 1.526 177.707 176.300 -0.199 0.000 1.132 187 M CA 0.910 55.893 55.300 -0.529 0.000 1.105 187 M CB -0.014 32.147 32.600 -0.732 0.000 1.375 187 M HN 0.518 nan 8.290 nan 0.000 0.477 188 G N 1.368 110.085 108.800 -0.139 0.000 2.583 188 G HA2 -0.387 3.581 3.960 0.014 0.000 0.292 188 G HA3 -0.387 3.581 3.960 0.014 0.000 0.292 188 G C 0.816 175.691 174.900 -0.041 0.000 1.203 188 G CA 0.747 45.813 45.100 -0.057 0.000 0.987 188 G HN 0.522 nan 8.290 nan 0.000 0.554 189 S N -0.395 115.319 115.700 0.023 0.000 2.547 189 S HA 0.139 4.618 4.470 0.014 0.000 0.235 189 S C 2.105 176.647 174.600 -0.096 0.000 0.980 189 S CA 1.811 60.022 58.200 0.019 0.000 0.941 189 S CB 0.058 63.375 63.200 0.194 0.000 0.763 189 S HN 0.928 nan 8.310 nan 0.000 0.532 190 S N 0.247 115.951 115.700 0.007 0.000 2.522 190 S HA 0.144 4.622 4.470 0.014 0.000 0.227 190 S C 0.158 174.734 174.600 -0.039 0.000 0.986 190 S CA -0.154 58.079 58.200 0.055 0.000 0.929 190 S CB -0.339 63.003 63.200 0.235 0.000 0.769 190 S HN 0.700 nan 8.310 nan 0.000 0.529 191 Y N 2.592 122.729 120.300 -0.271 0.000 2.486 191 Y HA 0.479 5.037 4.550 0.014 0.000 0.348 191 Y C 1.207 176.838 175.900 -0.449 0.000 1.000 191 Y CA -1.338 56.565 58.100 -0.330 0.000 1.253 191 Y CB 0.252 38.529 38.460 -0.305 0.000 1.140 191 Y HN 0.045 nan 8.280 nan 0.000 0.526 192 G N 4.376 112.658 108.800 -0.862 0.000 2.464 192 G HA2 -0.210 3.758 3.960 0.014 0.000 0.217 192 G HA3 -0.210 3.758 3.960 0.014 0.000 0.217 192 G C 0.973 175.361 174.900 -0.853 0.000 1.138 192 G CA 0.134 44.798 45.100 -0.726 0.000 0.793 192 G HN 0.627 nan 8.290 nan 0.000 0.539 193 F N 1.392 120.671 119.950 -1.118 0.000 2.748 193 F HA 0.044 4.579 4.527 0.013 0.000 0.299 193 F C 2.826 178.454 175.800 -0.286 0.000 1.154 193 F CA 0.669 58.175 58.000 -0.823 0.000 1.446 193 F CB -0.113 38.375 39.000 -0.854 0.000 1.112 193 F HN 0.367 nan 8.300 nan 0.000 0.584 194 Q N -0.532 119.057 119.800 -0.352 0.000 2.378 194 Q HA -0.121 4.228 4.340 0.014 0.000 0.205 194 Q C -0.447 175.464 176.000 -0.148 0.000 0.954 194 Q CA 0.895 56.570 55.803 -0.212 0.000 0.901 194 Q CB -0.415 28.085 28.738 -0.397 0.000 0.981 194 Q HN 0.278 nan 8.270 nan 0.000 0.483 195 Y N 2.288 122.621 120.300 0.055 0.000 2.320 195 Y HA 0.270 4.828 4.550 0.014 0.000 0.334 195 Y C 0.691 176.512 175.900 -0.131 0.000 1.055 195 Y CA -1.290 56.784 58.100 -0.043 0.000 1.143 195 Y CB 1.276 39.662 38.460 -0.124 0.000 1.193 195 Y HN 0.119 nan 8.280 nan 0.000 0.477 196 S N 3.324 118.816 115.700 -0.347 0.000 2.596 196 S HA 0.190 4.668 4.470 0.014 0.000 0.260 196 S C -1.871 172.392 174.600 -0.562 0.000 1.336 196 S CA -0.966 56.552 58.200 -1.137 0.000 0.993 196 S CB 1.028 63.644 63.200 -0.974 0.000 0.923 196 S HN 0.419 nan 8.310 nan 0.000 0.567 197 P HA -0.208 nan 4.420 nan 0.000 0.215 197 P C 1.390 178.559 177.300 -0.219 0.000 1.163 197 P CA 2.013 64.912 63.100 -0.336 0.000 0.894 197 P CB -0.133 31.275 31.700 -0.487 0.000 0.791 198 K N -0.306 119.929 120.400 -0.275 0.000 2.211 198 K HA -0.148 4.181 4.320 0.014 0.000 0.203 198 K C 2.014 178.546 176.600 -0.113 0.000 1.050 198 K CA 1.322 57.531 56.287 -0.130 0.000 0.945 198 K CB -0.654 31.778 32.500 -0.114 0.000 0.732 198 K HN 0.176 nan 8.250 nan 0.000 0.451 199 Q N 0.689 120.402 119.800 -0.145 0.000 2.123 199 Q HA -0.064 4.284 4.340 0.014 0.000 0.199 199 Q C 2.301 178.143 176.000 -0.263 0.000 0.966 199 Q CA 1.145 56.873 55.803 -0.124 0.000 0.845 199 Q CB -0.079 28.661 28.738 0.003 0.000 0.907 199 Q HN 0.388 nan 8.270 nan 0.000 0.439 200 R N 0.597 120.979 120.500 -0.197 0.000 2.091 200 R HA -0.149 4.200 4.340 0.014 0.000 0.238 200 R C 2.025 178.253 176.300 -0.119 0.000 1.136 200 R CA 1.363 57.341 56.100 -0.203 0.000 0.959 200 R CB -0.223 30.057 30.300 -0.034 0.000 0.856 200 R HN 0.084 nan 8.270 nan 0.000 0.437 201 V N 1.371 121.237 119.914 -0.081 0.000 2.295 201 V HA -0.226 3.902 4.120 0.014 0.000 0.246 201 V C 2.141 178.178 176.094 -0.095 0.000 1.049 201 V CA 2.192 64.455 62.300 -0.062 0.000 1.024 201 V CB -0.521 31.305 31.823 0.005 0.000 0.648 201 V HN 0.437 nan 8.190 nan 0.000 0.447 202 E N -0.698 119.453 120.200 -0.082 0.000 2.070 202 E HA -0.279 4.079 4.350 0.014 0.000 0.197 202 E C 1.995 178.536 176.600 -0.098 0.000 1.004 202 E CA 1.912 58.266 56.400 -0.077 0.000 0.805 202 E CB -0.267 29.403 29.700 -0.051 0.000 0.744 202 E HN 0.609 nan 8.360 nan 0.000 0.451 203 F N 0.925 120.694 119.950 -0.301 0.000 2.134 203 F HA -0.156 4.380 4.527 0.014 0.000 0.299 203 F C 1.823 177.498 175.800 -0.207 0.000 1.097 203 F CA 1.245 59.055 58.000 -0.317 0.000 1.264 203 F CB -0.063 38.568 39.000 -0.615 0.000 1.001 203 F HN -0.058 nan 8.300 nan 0.000 0.479 204 L N -0.936 120.177 121.223 -0.183 0.000 2.027 204 L HA -0.190 4.158 4.340 0.014 0.000 0.206 204 L C 2.406 179.141 176.870 -0.225 0.000 1.074 204 L CA 0.934 55.645 54.840 -0.216 0.000 0.745 204 L CB -0.816 41.172 42.059 -0.119 0.000 0.898 204 L HN -0.005 nan 8.230 nan 0.000 0.433 205 V N 0.298 120.059 119.914 -0.254 0.000 2.307 205 V HA -0.291 3.838 4.120 0.014 0.000 0.245 205 V C 2.030 178.020 176.094 -0.173 0.000 1.045 205 V CA 2.174 64.297 62.300 -0.295 0.000 1.024 205 V CB -0.685 30.843 31.823 -0.492 0.000 0.651 205 V HN 0.510 nan 8.190 nan 0.000 0.449 206 N N -0.534 118.050 118.700 -0.193 0.000 2.120 206 N HA -0.164 4.584 4.740 0.014 0.000 0.188 206 N C 1.795 177.187 175.510 -0.197 0.000 1.024 206 N CA 1.717 54.670 53.050 -0.162 0.000 0.852 206 N CB -0.228 38.173 38.487 -0.143 0.000 1.003 206 N HN 0.424 nan 8.380 nan 0.000 0.424 207 T N 0.419 114.771 114.554 -0.336 0.000 2.720 207 T HA -0.199 4.159 4.350 0.014 0.000 0.268 207 T C 1.318 175.916 174.700 -0.170 0.000 1.037 207 T CA 0.893 62.788 62.100 -0.341 0.000 1.144 207 T CB -0.291 68.235 68.868 -0.571 0.000 0.864 207 T HN 0.447 nan 8.240 nan 0.000 0.444 208 W N 2.165 123.300 121.300 -0.275 0.000 2.378 208 W HA -0.052 4.616 4.660 0.014 0.000 0.313 208 W C 1.897 178.323 176.519 -0.155 0.000 1.197 208 W CA 1.086 58.310 57.345 -0.202 0.000 1.304 208 W CB -0.267 29.068 29.460 -0.208 0.000 1.148 208 W HN 0.212 nan 8.180 nan 0.000 0.494 209 K N 0.447 120.872 120.400 0.042 0.000 2.280 209 K HA -0.146 4.182 4.320 0.014 0.000 0.202 209 K C 2.049 178.594 176.600 -0.093 0.000 1.047 209 K CA 1.631 57.907 56.287 -0.018 0.000 0.942 209 K CB -0.275 32.227 32.500 0.002 0.000 0.739 209 K HN 0.095 nan 8.250 nan 0.000 0.457 210 S N 0.262 115.887 115.700 -0.125 0.000 2.562 210 S HA 0.033 4.511 4.470 0.014 0.000 0.221 210 S C 0.497 175.011 174.600 -0.143 0.000 0.975 210 S CA 0.175 58.303 58.200 -0.120 0.000 0.918 210 S CB 0.120 63.248 63.200 -0.120 0.000 0.772 210 S HN -0.059 nan 8.310 nan 0.000 0.531 211 K N 1.961 122.235 120.400 -0.211 0.000 2.205 211 K HA 0.448 4.776 4.320 0.014 0.000 0.279 211 K C 0.748 177.236 176.600 -0.186 0.000 1.027 211 K CA -0.364 55.788 56.287 -0.225 0.000 0.932 211 K CB 0.978 33.267 32.500 -0.352 0.000 1.032 211 K HN 0.055 nan 8.250 nan 0.000 0.466 212 K N 0.435 120.754 120.400 -0.135 0.000 2.044 212 K HA -0.128 4.201 4.320 0.014 0.000 0.210 212 K C 0.325 176.856 176.600 -0.116 0.000 1.049 212 K CA 1.280 57.506 56.287 -0.101 0.000 0.927 212 K CB -0.019 32.437 32.500 -0.074 0.000 0.713 212 K HN 0.482 nan 8.250 nan 0.000 0.443 213 C N 1.670 120.884 119.300 -0.144 0.000 3.078 213 C HA 0.329 4.797 4.460 0.014 0.000 0.320 213 C C -2.794 172.069 174.990 -0.212 0.000 1.039 213 C CA -2.323 56.610 59.018 -0.142 0.000 1.386 213 C CB 0.498 28.194 27.740 -0.074 0.000 1.836 213 C HN 0.174 nan 8.230 nan 0.000 0.514 214 P HA 0.226 nan 4.420 nan 0.000 0.271 214 P C -0.629 176.380 177.300 -0.486 0.000 1.216 214 P CA 0.239 62.895 63.100 -0.740 0.000 0.776 214 P CB 0.978 31.601 31.700 -1.796 0.000 0.881 215 M N 2.350 121.739 119.600 -0.351 0.000 2.530 215 M HA 0.703 5.191 4.480 0.014 0.000 0.307 215 M C -0.989 175.243 176.300 -0.113 0.000 1.161 215 M CA -0.385 54.778 55.300 -0.230 0.000 0.903 215 M CB 2.498 35.020 32.600 -0.131 0.000 1.711 215 M HN 0.571 nan 8.290 nan 0.000 0.451 216 G N 3.372 112.203 108.800 0.051 0.000 2.690 216 G HA2 0.797 4.765 3.960 0.014 0.000 0.293 216 G HA3 0.797 4.765 3.960 0.014 0.000 0.293 216 G C -2.022 172.975 174.900 0.162 0.000 1.399 216 G CA -0.622 44.560 45.100 0.137 0.000 0.890 216 G HN 0.822 nan 8.290 nan 0.000 0.485 217 F N -0.449 119.475 119.950 -0.044 0.000 2.668 217 F HA 0.829 5.364 4.527 0.014 0.000 0.309 217 F C -0.202 175.596 175.800 -0.004 0.000 1.117 217 F CA -1.347 56.627 58.000 -0.044 0.000 0.951 217 F CB 1.353 40.310 39.000 -0.072 0.000 1.323 217 F HN 0.688 nan 8.300 nan 0.000 0.451 218 S N 0.826 116.633 115.700 0.179 0.000 2.651 218 S HA 0.740 5.218 4.470 0.014 0.000 0.291 218 S C -1.648 173.178 174.600 0.376 0.000 1.141 218 S CA -0.615 57.670 58.200 0.143 0.000 1.027 218 S CB 1.952 65.206 63.200 0.090 0.000 1.043 218 S HN 0.924 nan 8.310 nan 0.000 0.530 219 Y N 0.709 121.139 120.300 0.217 0.000 2.442 219 Y HA 0.523 5.081 4.550 0.013 0.000 0.344 219 Y C -1.547 174.481 175.900 0.212 0.000 0.976 219 Y CA -0.639 57.637 58.100 0.294 0.000 1.040 219 Y CB 1.917 40.648 38.460 0.452 0.000 1.228 219 Y HN 0.853 nan 8.280 nan 0.000 0.451 220 D N 4.413 124.715 120.400 -0.163 0.000 2.421 220 D HA 0.142 4.791 4.640 0.014 0.000 0.254 220 D C -0.940 175.305 176.300 -0.093 0.000 1.238 220 D CA -0.176 53.807 54.000 -0.027 0.000 0.919 220 D CB 1.112 41.892 40.800 -0.034 0.000 1.152 220 D HN 0.588 nan 8.370 nan 0.000 0.552 221 T N 1.898 116.566 114.554 0.190 0.000 2.856 221 T HA 0.410 4.769 4.350 0.014 0.000 0.292 221 T C 0.372 175.193 174.700 0.202 0.000 0.980 221 T CA -0.586 61.657 62.100 0.239 0.000 1.091 221 T CB 0.849 70.000 68.868 0.471 0.000 0.936 221 T HN 0.271 nan 8.240 nan 0.000 0.503 222 R N 2.574 123.142 120.500 0.114 0.000 2.390 222 R HA 0.332 4.680 4.340 0.014 0.000 0.291 222 R C 0.489 176.918 176.300 0.216 0.000 1.070 222 R CA -0.351 55.822 56.100 0.121 0.000 1.014 222 R CB 0.106 30.427 30.300 0.035 0.000 1.007 222 R HN 1.010 nan 8.270 nan 0.000 0.466 223 C N 4.168 123.628 119.300 0.267 0.000 3.200 223 C HA -0.155 4.314 4.460 0.014 0.000 0.263 223 C C 1.550 176.764 174.990 0.372 0.000 1.345 223 C CA -0.166 59.057 59.018 0.341 0.000 2.274 223 C CB -3.020 24.977 27.740 0.429 0.000 1.459 223 C HN 0.992 nan 8.230 nan 0.000 0.501 224 F N 2.040 122.117 119.950 0.213 0.000 2.063 224 F HA -0.272 4.265 4.527 0.016 0.000 0.297 224 F C 2.003 177.917 175.800 0.191 0.000 1.099 224 F CA 2.621 60.742 58.000 0.202 0.000 1.220 224 F CB -0.076 39.031 39.000 0.179 0.000 0.972 224 F HN 0.467 nan 8.300 nan 0.000 0.487 225 D N -0.352 120.298 120.400 0.416 0.000 2.133 225 D HA -0.195 4.453 4.640 0.014 0.000 0.192 225 D C 2.423 178.796 176.300 0.121 0.000 1.001 225 D CA 1.938 56.101 54.000 0.271 0.000 0.844 225 D CB -0.661 40.299 40.800 0.267 0.000 0.944 225 D HN 0.273 nan 8.370 nan 0.000 0.447 226 S N -0.760 115.022 115.700 0.137 0.000 2.481 226 S HA -0.080 4.398 4.470 0.014 0.000 0.231 226 S C 1.962 176.549 174.600 -0.022 0.000 0.996 226 S CA 1.228 59.404 58.200 -0.041 0.000 0.942 226 S CB -0.151 62.927 63.200 -0.203 0.000 0.768 226 S HN 0.529 nan 8.310 nan 0.000 0.520 227 T N -0.707 113.911 114.554 0.106 0.000 3.067 227 T HA 0.146 4.505 4.350 0.014 0.000 0.261 227 T C 0.625 175.268 174.700 -0.096 0.000 1.110 227 T CA 0.012 62.152 62.100 0.067 0.000 1.113 227 T CB -0.346 68.511 68.868 -0.019 0.000 0.917 227 T HN 0.028 nan 8.240 nan 0.000 0.499 228 V N 4.040 123.868 119.914 -0.144 0.000 2.479 228 V HA 0.320 4.449 4.120 0.014 0.000 0.281 228 V C 1.154 177.211 176.094 -0.062 0.000 1.031 228 V CA -0.157 62.076 62.300 -0.110 0.000 1.038 228 V CB 0.262 32.063 31.823 -0.037 0.000 0.981 228 V HN 0.739 nan 8.190 nan 0.000 0.478 229 T N 1.247 115.774 114.554 -0.045 0.000 2.897 229 T HA 0.369 4.727 4.350 0.014 0.000 0.278 229 T C 0.958 175.646 174.700 -0.020 0.000 0.981 229 T CA -0.642 61.435 62.100 -0.038 0.000 0.973 229 T CB 1.323 70.172 68.868 -0.032 0.000 1.092 229 T HN 0.621 nan 8.240 nan 0.000 0.543 230 E N 0.169 120.358 120.200 -0.018 0.000 2.077 230 E HA -0.131 4.227 4.350 0.014 0.000 0.193 230 E C 2.261 178.865 176.600 0.007 0.000 0.989 230 E CA 1.168 57.568 56.400 -0.000 0.000 0.800 230 E CB -0.240 29.459 29.700 -0.002 0.000 0.746 230 E HN 0.650 nan 8.360 nan 0.000 0.452 231 S N 0.972 116.671 115.700 -0.001 0.000 2.359 231 S HA -0.208 4.270 4.470 0.014 0.000 0.224 231 S C 1.569 176.184 174.600 0.025 0.000 1.035 231 S CA 1.673 59.877 58.200 0.007 0.000 1.018 231 S CB -0.276 62.918 63.200 -0.011 0.000 0.876 231 S HN 0.167 nan 8.310 nan 0.000 0.448 232 D N 1.044 121.459 120.400 0.025 0.000 2.123 232 D HA -0.085 4.564 4.640 0.014 0.000 0.196 232 D C 1.864 178.181 176.300 0.029 0.000 0.992 232 D CA 1.381 55.410 54.000 0.048 0.000 0.833 232 D CB -0.407 40.415 40.800 0.036 0.000 0.954 232 D HN 0.496 nan 8.370 nan 0.000 0.455 233 I N 0.494 121.081 120.570 0.027 0.000 2.439 233 I HA -0.151 4.027 4.170 0.014 0.000 0.251 233 I C 2.516 178.644 176.117 0.018 0.000 1.139 233 I CA 0.666 61.986 61.300 0.033 0.000 1.438 233 I CB -0.019 38.023 38.000 0.070 0.000 1.085 233 I HN -0.108 nan 8.210 nan 0.000 0.427 234 R N 0.189 120.700 120.500 0.018 0.000 2.073 234 R HA -0.074 4.274 4.340 0.014 0.000 0.229 234 R C 2.362 178.647 176.300 -0.025 0.000 1.120 234 R CA 1.122 57.228 56.100 0.009 0.000 0.967 234 R CB -0.483 29.827 30.300 0.015 0.000 0.862 234 R HN 0.211 nan 8.270 nan 0.000 0.436 235 V N 1.680 121.583 119.914 -0.018 0.000 2.287 235 V HA -0.279 3.850 4.120 0.014 0.000 0.248 235 V C 2.467 178.480 176.094 -0.135 0.000 1.053 235 V CA 2.105 64.381 62.300 -0.040 0.000 1.027 235 V CB -0.596 31.241 31.823 0.024 0.000 0.646 235 V HN 0.443 nan 8.190 nan 0.000 0.447 236 E N 0.191 120.291 120.200 -0.166 0.000 2.097 236 E HA -0.327 4.032 4.350 0.014 0.000 0.196 236 E C 2.248 178.448 176.600 -0.667 0.000 1.000 236 E CA 1.941 58.114 56.400 -0.377 0.000 0.804 236 E CB -0.192 29.344 29.700 -0.274 0.000 0.740 236 E HN 0.740 nan 8.360 nan 0.000 0.454 237 E N 0.254 120.253 120.200 -0.335 0.000 2.077 237 E HA -0.184 4.175 4.350 0.014 0.000 0.193 237 E C 2.178 178.702 176.600 -0.127 0.000 0.989 237 E CA 1.555 57.848 56.400 -0.178 0.000 0.800 237 E CB -0.094 29.622 29.700 0.028 0.000 0.746 237 E HN 0.371 nan 8.360 nan 0.000 0.452 238 S N 0.607 116.243 115.700 -0.106 0.000 2.400 238 S HA -0.185 4.293 4.470 0.014 0.000 0.232 238 S C 2.050 176.604 174.600 -0.077 0.000 1.025 238 S CA 1.214 59.377 58.200 -0.062 0.000 0.993 238 S CB -0.607 62.563 63.200 -0.049 0.000 0.808 238 S HN 0.315 nan 8.310 nan 0.000 0.478 239 I N 0.053 120.526 120.570 -0.161 0.000 2.202 239 I HA -0.129 4.050 4.170 0.014 0.000 0.242 239 I C 2.357 178.463 176.117 -0.019 0.000 1.091 239 I CA 1.343 62.566 61.300 -0.128 0.000 1.368 239 I CB -0.580 37.302 38.000 -0.197 0.000 1.058 239 I HN 0.217 nan 8.210 nan 0.000 0.410 240 Y N 1.259 121.551 120.300 -0.014 0.000 2.207 240 Y HA -0.227 4.332 4.550 0.014 0.000 0.287 240 Y C 2.623 178.524 175.900 0.002 0.000 1.156 240 Y CA 0.656 58.752 58.100 -0.007 0.000 1.182 240 Y CB -1.087 37.380 38.460 0.012 0.000 0.979 240 Y HN 0.273 nan 8.280 nan 0.000 0.521 241 Q N -1.282 118.604 119.800 0.143 0.000 2.500 241 Q HA -0.104 4.244 4.340 0.014 0.000 0.213 241 Q C 2.149 178.180 176.000 0.053 0.000 0.974 241 Q CA 0.839 56.693 55.803 0.085 0.000 0.918 241 Q CB -0.695 28.076 28.738 0.056 0.000 0.980 241 Q HN 0.525 nan 8.270 nan 0.000 0.505 242 C N -0.036 119.291 119.300 0.045 0.000 2.481 242 C HA 0.034 4.502 4.460 0.014 0.000 0.275 242 C C 1.447 176.453 174.990 0.027 0.000 1.419 242 C CA -0.816 58.217 59.018 0.025 0.000 1.773 242 C CB -0.630 27.115 27.740 0.009 0.000 1.862 242 C HN 0.390 nan 8.230 nan 0.000 0.530 243 C N 1.957 121.282 119.300 0.042 0.000 2.676 243 C HA 0.174 4.643 4.460 0.014 0.000 0.416 243 C C 0.483 175.490 174.990 0.028 0.000 1.299 243 C CA -0.340 58.697 59.018 0.031 0.000 2.048 243 C CB -0.520 27.241 27.740 0.035 0.000 2.713 243 C HN 0.529 nan 8.230 nan 0.000 0.624 244 D N 1.654 122.066 120.400 0.020 0.000 2.401 244 D HA 0.389 5.038 4.640 0.014 0.000 0.254 244 D C -0.691 175.625 176.300 0.027 0.000 1.192 244 D CA 0.520 54.533 54.000 0.021 0.000 0.885 244 D CB 0.194 41.003 40.800 0.015 0.000 1.147 244 D HN 0.376 nan 8.370 nan 0.000 0.478 245 L N 2.854 124.098 121.223 0.034 0.000 2.401 245 L HA 0.622 4.970 4.340 0.014 0.000 0.266 245 L C 0.233 177.131 176.870 0.046 0.000 0.991 245 L CA -1.481 53.385 54.840 0.044 0.000 0.818 245 L CB 1.907 43.998 42.059 0.052 0.000 1.321 245 L HN 0.444 nan 8.230 nan 0.000 0.413 246 A N 3.280 126.134 122.820 0.057 0.000 2.520 246 A HA 0.281 4.610 4.320 0.014 0.000 0.235 246 A C -1.712 175.912 177.584 0.067 0.000 1.065 246 A CA -0.700 51.374 52.037 0.062 0.000 0.764 246 A CB -0.206 18.840 19.000 0.076 0.000 1.002 246 A HN 0.645 nan 8.150 nan 0.000 0.502 247 P HA -0.186 nan 4.420 nan 0.000 0.216 247 P C 1.047 178.377 177.300 0.050 0.000 1.153 247 P CA 1.784 64.910 63.100 0.044 0.000 0.858 247 P CB 0.119 31.841 31.700 0.036 0.000 0.789 248 E N -0.777 119.481 120.200 0.097 0.000 2.106 248 E HA -0.108 4.250 4.350 0.014 0.000 0.192 248 E C 2.060 178.731 176.600 0.119 0.000 0.984 248 E CA 1.091 57.566 56.400 0.126 0.000 0.806 248 E CB -0.434 29.461 29.700 0.325 0.000 0.750 248 E HN 0.177 nan 8.360 nan 0.000 0.458 249 A N 1.388 124.319 122.820 0.186 0.000 1.929 249 A HA -0.140 4.189 4.320 0.014 0.000 0.216 249 A C 2.074 179.702 177.584 0.074 0.000 1.176 249 A CA 1.054 53.196 52.037 0.176 0.000 0.628 249 A CB -0.314 18.791 19.000 0.175 0.000 0.816 249 A HN 0.046 nan 8.150 nan 0.000 0.444 250 R N -0.798 119.734 120.500 0.054 0.000 2.073 250 R HA -0.216 4.132 4.340 0.014 0.000 0.234 250 R C 2.398 178.701 176.300 0.004 0.000 1.134 250 R CA 1.977 58.099 56.100 0.037 0.000 0.952 250 R CB -0.221 30.099 30.300 0.032 0.000 0.850 250 R HN 0.530 nan 8.270 nan 0.000 0.433 251 Q N 0.199 119.979 119.800 -0.034 0.000 2.046 251 Q HA -0.047 4.301 4.340 0.014 0.000 0.200 251 Q C 1.822 177.740 176.000 -0.138 0.000 0.975 251 Q CA 2.128 57.881 55.803 -0.083 0.000 0.836 251 Q CB -0.323 28.350 28.738 -0.109 0.000 0.896 251 Q HN 0.415 nan 8.270 nan 0.000 0.428 252 A N 0.240 122.934 122.820 -0.210 0.000 1.908 252 A HA -0.169 4.160 4.320 0.014 0.000 0.218 252 A C 2.147 179.663 177.584 -0.113 0.000 1.181 252 A CA 1.637 53.497 52.037 -0.295 0.000 0.627 252 A CB -0.808 17.912 19.000 -0.468 0.000 0.818 252 A HN 0.489 nan 8.150 nan 0.000 0.445 253 I N -1.287 119.278 120.570 -0.007 0.000 2.394 253 I HA -0.212 3.966 4.170 0.014 0.000 0.251 253 I C 2.648 178.811 176.117 0.076 0.000 1.136 253 I CA 1.539 62.892 61.300 0.087 0.000 1.425 253 I CB -0.186 37.893 38.000 0.133 0.000 1.079 253 I HN 0.303 nan 8.210 nan 0.000 0.425 254 R N 0.955 121.468 120.500 0.021 0.000 2.066 254 R HA -0.088 4.261 4.340 0.014 0.000 0.232 254 R C 2.314 178.597 176.300 -0.028 0.000 1.131 254 R CA 1.978 58.086 56.100 0.012 0.000 0.955 254 R CB -0.459 29.837 30.300 -0.006 0.000 0.851 254 R HN 0.163 nan 8.270 nan 0.000 0.432 255 S N 0.667 116.320 115.700 -0.078 0.000 2.345 255 S HA -0.078 4.400 4.470 0.014 0.000 0.220 255 S C 1.899 176.413 174.600 -0.142 0.000 1.031 255 S CA 1.403 59.537 58.200 -0.110 0.000 0.996 255 S CB -0.421 62.688 63.200 -0.150 0.000 0.882 255 S HN 0.258 nan 8.310 nan 0.000 0.445 256 L N 1.265 122.377 121.223 -0.185 0.000 2.081 256 L HA -0.194 4.155 4.340 0.014 0.000 0.212 256 L C 2.659 179.263 176.870 -0.443 0.000 1.080 256 L CA 1.254 55.878 54.840 -0.360 0.000 0.754 256 L CB -1.187 40.647 42.059 -0.375 0.000 0.893 256 L HN 0.349 nan 8.230 nan 0.000 0.433 257 T N -1.245 113.240 114.554 -0.116 0.000 2.701 257 T HA -0.142 4.217 4.350 0.014 0.000 0.263 257 T C 1.820 176.524 174.700 0.007 0.000 1.040 257 T CA 1.088 63.231 62.100 0.072 0.000 1.147 257 T CB -0.094 68.883 68.868 0.182 0.000 0.865 257 T HN 0.275 nan 8.240 nan 0.000 0.426 258 E N 1.118 121.308 120.200 -0.018 0.000 2.077 258 E HA -0.045 4.314 4.350 0.014 0.000 0.193 258 E C 2.470 179.050 176.600 -0.033 0.000 0.989 258 E CA 0.953 57.345 56.400 -0.014 0.000 0.800 258 E CB -0.129 29.560 29.700 -0.019 0.000 0.746 258 E HN 0.407 nan 8.360 nan 0.000 0.452 259 R N -0.407 120.045 120.500 -0.079 0.000 2.127 259 R HA 0.036 4.384 4.340 0.014 0.000 0.217 259 R C 2.012 178.250 176.300 -0.104 0.000 1.074 259 R CA 0.491 56.543 56.100 -0.080 0.000 0.991 259 R CB 0.087 30.328 30.300 -0.098 0.000 0.895 259 R HN 0.096 nan 8.270 nan 0.000 0.450 260 L N -1.826 119.288 121.223 -0.182 0.000 2.862 260 L HA 0.149 4.497 4.340 0.014 0.000 0.169 260 L C 1.584 178.409 176.870 -0.076 0.000 1.164 260 L CA 0.754 55.477 54.840 -0.195 0.000 0.858 260 L CB -0.625 41.220 42.059 -0.358 0.000 1.329 260 L HN -0.152 nan 8.230 nan 0.000 0.514 261 Y N 0.285 120.601 120.300 0.027 0.000 2.165 261 Y HA -0.151 4.406 4.550 0.013 0.000 0.286 261 Y C 2.696 178.603 175.900 0.012 0.000 1.155 261 Y CA 1.505 59.629 58.100 0.039 0.000 1.164 261 Y CB -0.799 37.707 38.460 0.076 0.000 0.978 261 Y HN 0.192 nan 8.280 nan 0.000 0.513 262 I N -0.854 119.803 120.570 0.145 0.000 2.756 262 I HA 0.034 4.212 4.170 0.014 0.000 0.262 262 I C 0.884 177.007 176.117 0.010 0.000 1.225 262 I CA 1.301 62.645 61.300 0.073 0.000 1.472 262 I CB -0.435 37.599 38.000 0.057 0.000 1.094 262 I HN 0.342 nan 8.210 nan 0.000 0.454 263 G N -0.848 107.935 108.800 -0.027 0.000 2.361 263 G HA2 0.406 4.374 3.960 0.014 0.000 0.305 263 G HA3 0.406 4.374 3.960 0.014 0.000 0.305 263 G C -0.777 173.988 174.900 -0.225 0.000 1.367 263 G CA -0.310 44.707 45.100 -0.139 0.000 0.951 263 G HN 0.502 nan 8.290 nan 0.000 0.615 264 G N -0.836 107.592 108.800 -0.620 0.000 2.313 264 G HA2 0.773 4.742 3.960 0.014 0.000 0.296 264 G HA3 0.773 4.742 3.960 0.014 0.000 0.296 264 G C -3.489 170.746 174.900 -1.107 0.000 1.356 264 G CA 0.198 44.905 45.100 -0.656 0.000 0.833 264 G HN 0.847 nan 8.290 nan 0.000 0.552 265 P HA 0.558 nan 4.420 nan 0.000 0.277 265 P C -0.654 176.554 177.300 -0.154 0.000 1.240 265 P CA -0.297 62.674 63.100 -0.215 0.000 0.798 265 P CB 1.469 33.199 31.700 0.050 0.000 0.979 266 L N 1.549 122.728 121.223 -0.073 0.000 2.346 266 L HA 0.616 4.964 4.340 0.014 0.000 0.274 266 L C 0.402 177.278 176.870 0.009 0.000 1.007 266 L CA -0.324 54.499 54.840 -0.028 0.000 0.818 266 L CB 1.968 44.049 42.059 0.036 0.000 1.284 266 L HN 0.291 nan 8.230 nan 0.000 0.424 267 T N 0.565 115.105 114.554 -0.023 0.000 2.893 267 T HA 0.369 4.727 4.350 0.014 0.000 0.293 267 T C -0.552 174.126 174.700 -0.035 0.000 1.027 267 T CA -0.887 61.202 62.100 -0.018 0.000 0.988 267 T CB 1.747 70.591 68.868 -0.040 0.000 1.043 267 T HN 0.688 nan 8.240 nan 0.000 0.461 268 N N 0.240 118.934 118.700 -0.010 0.000 2.405 268 N HA 0.226 4.974 4.740 0.014 0.000 0.269 268 N C 1.436 176.932 175.510 -0.024 0.000 1.249 268 N CA -0.398 52.645 53.050 -0.012 0.000 0.974 268 N CB 0.109 38.600 38.487 0.006 0.000 1.204 268 N HN 0.463 nan 8.380 nan 0.000 0.565 269 S N -0.700 114.995 115.700 -0.009 0.000 2.419 269 S HA -0.165 4.313 4.470 0.014 0.000 0.235 269 S C 1.109 175.702 174.600 -0.013 0.000 1.019 269 S CA 0.801 58.998 58.200 -0.004 0.000 0.982 269 S CB -0.522 62.688 63.200 0.017 0.000 0.789 269 S HN 0.623 nan 8.310 nan 0.000 0.490 270 K N 1.021 121.416 120.400 -0.010 0.000 2.504 270 K HA 0.164 4.492 4.320 0.014 0.000 0.195 270 K C 1.291 177.881 176.600 -0.018 0.000 1.036 270 K CA 0.445 56.725 56.287 -0.011 0.000 0.984 270 K CB -0.429 32.068 32.500 -0.005 0.000 0.788 270 K HN 0.620 nan 8.250 nan 0.000 0.488 271 G N 1.753 110.538 108.800 -0.024 0.000 2.141 271 G HA2 -0.267 3.701 3.960 0.014 0.000 0.231 271 G HA3 -0.267 3.701 3.960 0.014 0.000 0.231 271 G C -0.374 174.518 174.900 -0.014 0.000 0.984 271 G CA -0.218 44.864 45.100 -0.030 0.000 0.660 271 G HN 0.355 nan 8.290 nan 0.000 0.525 272 Q N 0.212 120.011 119.800 -0.002 0.000 2.271 272 Q HA 0.349 4.697 4.340 0.014 0.000 0.258 272 Q C 0.413 176.430 176.000 0.028 0.000 0.936 272 Q CA -0.648 55.163 55.803 0.013 0.000 0.909 272 Q CB 1.136 29.884 28.738 0.017 0.000 1.253 272 Q HN 0.396 nan 8.270 nan 0.000 0.440 273 N N 1.660 120.381 118.700 0.036 0.000 2.411 273 N HA -0.083 4.665 4.740 0.014 0.000 0.261 273 N C -0.268 175.291 175.510 0.081 0.000 1.248 273 N CA 0.012 53.095 53.050 0.055 0.000 0.885 273 N CB 0.556 39.077 38.487 0.055 0.000 1.062 273 N HN 0.655 nan 8.380 nan 0.000 0.471 274 C N 2.661 122.028 119.300 0.111 0.000 2.878 274 C HA 0.545 5.013 4.460 0.014 0.000 0.490 274 C C 0.851 176.009 174.990 0.281 0.000 1.339 274 C CA 0.799 59.923 59.018 0.176 0.000 2.353 274 C CB -0.332 27.504 27.740 0.160 0.000 3.174 274 C HN 0.923 nan 8.230 nan 0.000 0.569 275 G N -1.112 107.795 108.800 0.177 0.000 2.392 275 G HA2 0.388 4.357 3.960 0.014 0.000 0.260 275 G HA3 0.388 4.357 3.960 0.014 0.000 0.260 275 G C -2.345 172.590 174.900 0.057 0.000 1.226 275 G CA -0.127 45.027 45.100 0.090 0.000 0.913 275 G HN 0.182 nan 8.290 nan 0.000 0.483 276 Y N 0.607 120.791 120.300 -0.194 0.000 2.457 276 Y HA 0.748 5.308 4.550 0.016 0.000 0.343 276 Y C 0.006 175.765 175.900 -0.235 0.000 0.994 276 Y CA -0.864 57.138 58.100 -0.163 0.000 1.031 276 Y CB 2.056 40.431 38.460 -0.141 0.000 1.246 276 Y HN 0.637 nan 8.280 nan 0.000 0.449 277 R N 4.783 124.953 120.500 -0.551 0.000 2.460 277 R HA 0.542 4.890 4.340 0.014 0.000 0.303 277 R C -0.666 175.370 176.300 -0.441 0.000 0.968 277 R CA -0.580 55.195 56.100 -0.542 0.000 0.889 277 R CB 0.841 30.919 30.300 -0.370 0.000 1.123 277 R HN 0.878 nan 8.270 nan 0.000 0.455 278 R N 3.641 123.886 120.500 -0.424 0.000 2.776 278 R HA 0.223 4.571 4.340 0.014 0.000 0.391 278 R C -0.734 175.417 176.300 -0.248 0.000 1.116 278 R CA -0.273 55.697 56.100 -0.216 0.000 1.056 278 R CB 0.397 30.629 30.300 -0.112 0.000 1.369 278 R HN 0.807 nan 8.270 nan 0.000 0.590 279 C N -2.373 116.752 119.300 -0.293 0.000 3.276 279 C HA 0.523 4.992 4.460 0.014 0.000 0.370 279 C C -0.443 174.487 174.990 -0.100 0.000 1.624 279 C CA -1.451 57.446 59.018 -0.202 0.000 1.179 279 C CB 1.157 28.726 27.740 -0.285 0.000 1.909 279 C HN 0.471 nan 8.230 nan 0.000 0.434 280 R N 1.158 121.650 120.500 -0.013 0.000 2.522 280 R HA 0.486 4.835 4.340 0.014 0.000 0.284 280 R C 0.176 176.535 176.300 0.099 0.000 1.032 280 R CA 0.885 57.029 56.100 0.073 0.000 1.049 280 R CB 0.230 30.612 30.300 0.137 0.000 0.956 280 R HN 1.194 nan 8.270 nan 0.000 0.422 281 A N 3.571 126.465 122.820 0.124 0.000 2.362 281 A HA 0.172 4.501 4.320 0.014 0.000 0.276 281 A C 1.079 178.768 177.584 0.174 0.000 1.153 281 A CA -0.015 52.115 52.037 0.156 0.000 0.813 281 A CB 0.583 19.683 19.000 0.166 0.000 1.081 281 A HN 1.025 nan 8.150 nan 0.000 0.507 282 S N 2.271 118.086 115.700 0.191 0.000 2.447 282 S HA 0.012 4.491 4.470 0.014 0.000 0.233 282 S C 1.092 175.795 174.600 0.172 0.000 1.006 282 S CA 0.901 59.210 58.200 0.182 0.000 0.957 282 S CB -0.023 63.290 63.200 0.189 0.000 0.773 282 S HN 1.293 nan 8.310 nan 0.000 0.507 283 G N 1.906 110.827 108.800 0.203 0.000 4.873 283 G HA2 0.538 4.507 3.960 0.014 0.000 0.314 283 G HA3 0.538 4.507 3.960 0.014 0.000 0.314 283 G C -0.322 174.708 174.900 0.216 0.000 1.426 283 G CA -0.169 45.057 45.100 0.209 0.000 1.136 283 G HN 0.608 nan 8.290 nan 0.000 0.589 284 V N -2.081 117.945 119.914 0.186 0.000 3.102 284 V HA 0.577 4.706 4.120 0.014 0.000 0.312 284 V C 1.209 177.388 176.094 0.142 0.000 1.135 284 V CA -0.956 61.470 62.300 0.209 0.000 1.022 284 V CB 1.659 33.678 31.823 0.327 0.000 1.056 284 V HN 0.102 nan 8.190 nan 0.000 0.436 285 L N 2.203 123.519 121.223 0.156 0.000 2.079 285 L HA -0.047 4.302 4.340 0.014 0.000 0.210 285 L C 2.371 179.263 176.870 0.036 0.000 1.081 285 L CA 3.113 58.025 54.840 0.119 0.000 0.752 285 L CB -0.543 41.607 42.059 0.152 0.000 0.896 285 L HN 1.113 nan 8.230 nan 0.000 0.433 286 T N -5.832 108.666 114.554 -0.093 0.000 3.129 286 T HA -0.062 4.297 4.350 0.014 0.000 0.251 286 T C 1.763 176.415 174.700 -0.081 0.000 1.117 286 T CA 0.777 62.771 62.100 -0.176 0.000 1.034 286 T CB -0.668 67.913 68.868 -0.478 0.000 0.968 286 T HN 0.412 nan 8.240 nan 0.000 0.526 287 T N 1.044 115.585 114.554 -0.022 0.000 2.746 287 T HA -0.153 4.205 4.350 0.014 0.000 0.267 287 T C 2.197 176.934 174.700 0.061 0.000 1.039 287 T CA 1.936 64.061 62.100 0.043 0.000 1.142 287 T CB -0.826 68.096 68.868 0.089 0.000 0.866 287 T HN 0.427 nan 8.240 nan 0.000 0.444 288 S N -0.586 115.133 115.700 0.032 0.000 2.348 288 S HA -0.146 4.332 4.470 0.014 0.000 0.221 288 S C 2.509 177.156 174.600 0.078 0.000 1.033 288 S CA 1.652 59.868 58.200 0.026 0.000 1.010 288 S CB -1.245 61.890 63.200 -0.108 0.000 0.891 288 S HN 0.785 nan 8.310 nan 0.000 0.442 289 C N 1.214 120.537 119.300 0.038 0.000 2.462 289 C HA 0.137 4.605 4.460 0.014 0.000 0.278 289 C C 2.888 177.941 174.990 0.105 0.000 1.253 289 C CA 1.108 60.164 59.018 0.063 0.000 1.713 289 C CB -1.815 25.928 27.740 0.006 0.000 2.049 289 C HN 0.697 nan 8.230 nan 0.000 0.477 290 G N 0.737 109.609 108.800 0.120 0.000 2.476 290 G HA2 -0.261 3.707 3.960 0.014 0.000 0.218 290 G HA3 -0.261 3.707 3.960 0.014 0.000 0.218 290 G C 1.507 176.499 174.900 0.153 0.000 1.164 290 G CA 1.227 46.399 45.100 0.120 0.000 0.768 290 G HN 0.622 nan 8.290 nan 0.000 0.560 291 N N 0.354 119.153 118.700 0.165 0.000 2.166 291 N HA -0.080 4.668 4.740 0.014 0.000 0.186 291 N C 2.407 177.963 175.510 0.077 0.000 1.019 291 N CA 1.639 54.795 53.050 0.178 0.000 0.856 291 N CB -0.641 37.847 38.487 0.002 0.000 0.993 291 N HN 0.300 nan 8.380 nan 0.000 0.426 292 T N 1.631 116.243 114.554 0.096 0.000 2.737 292 T HA 0.018 4.377 4.350 0.014 0.000 0.265 292 T C 2.179 176.962 174.700 0.138 0.000 1.038 292 T CA 0.618 62.787 62.100 0.115 0.000 1.144 292 T CB -0.312 68.690 68.868 0.223 0.000 0.866 292 T HN 0.123 nan 8.240 nan 0.000 0.434 293 L N 0.745 122.028 121.223 0.101 0.000 2.042 293 L HA -0.130 4.218 4.340 0.014 0.000 0.210 293 L C 2.920 179.886 176.870 0.160 0.000 1.076 293 L CA 1.232 56.120 54.840 0.079 0.000 0.749 293 L CB -1.043 41.016 42.059 0.001 0.000 0.893 293 L HN 0.296 nan 8.230 nan 0.000 0.432 294 T N -1.377 113.293 114.554 0.192 0.000 2.770 294 T HA -0.207 4.152 4.350 0.014 0.000 0.263 294 T C 2.031 176.926 174.700 0.325 0.000 1.039 294 T CA 1.369 63.614 62.100 0.243 0.000 1.142 294 T CB -0.432 68.623 68.868 0.311 0.000 0.868 294 T HN 0.492 nan 8.240 nan 0.000 0.435 295 C N 0.859 120.414 119.300 0.425 0.000 2.413 295 C HA -0.131 4.338 4.460 0.014 0.000 0.276 295 C C 2.383 177.522 174.990 0.248 0.000 1.236 295 C CA 0.742 59.989 59.018 0.382 0.000 1.735 295 C CB -1.475 26.381 27.740 0.194 0.000 2.031 295 C HN 0.636 nan 8.230 nan 0.000 0.474 296 Y N 1.224 121.582 120.300 0.097 0.000 2.128 296 Y HA -0.139 4.419 4.550 0.014 0.000 0.284 296 Y C 2.231 178.145 175.900 0.024 0.000 1.154 296 Y CA 2.224 60.357 58.100 0.055 0.000 1.149 296 Y CB -0.633 37.845 38.460 0.029 0.000 0.976 296 Y HN 0.367 nan 8.280 nan 0.000 0.505 297 L N 1.091 122.379 121.223 0.108 0.000 1.989 297 L HA -0.202 4.146 4.340 0.014 0.000 0.211 297 L C 2.075 178.840 176.870 -0.174 0.000 1.071 297 L CA 2.068 56.848 54.840 -0.100 0.000 0.749 297 L CB -0.909 41.065 42.059 -0.143 0.000 0.890 297 L HN 0.169 nan 8.230 nan 0.000 0.431 298 K N -0.362 120.015 120.400 -0.037 0.000 2.057 298 K HA -0.049 4.280 4.320 0.014 0.000 0.206 298 K C 2.118 178.742 176.600 0.040 0.000 1.050 298 K CA 1.288 57.580 56.287 0.007 0.000 0.935 298 K CB -0.442 32.154 32.500 0.159 0.000 0.715 298 K HN 0.500 nan 8.250 nan 0.000 0.439 299 A N 1.112 123.945 122.820 0.022 0.000 1.877 299 A HA -0.163 4.165 4.320 0.014 0.000 0.216 299 A C 2.257 179.884 177.584 0.072 0.000 1.186 299 A CA 2.080 54.168 52.037 0.084 0.000 0.620 299 A CB -1.054 18.031 19.000 0.141 0.000 0.822 299 A HN 0.250 nan 8.150 nan 0.000 0.443 300 T N 0.458 114.924 114.554 -0.147 0.000 2.652 300 T HA -0.074 4.284 4.350 0.014 0.000 0.267 300 T C 2.238 176.901 174.700 -0.061 0.000 1.039 300 T CA 1.822 63.805 62.100 -0.196 0.000 1.153 300 T CB -0.562 68.018 68.868 -0.480 0.000 0.863 300 T HN 0.615 nan 8.240 nan 0.000 0.428 301 A N 1.375 124.168 122.820 -0.045 0.000 1.940 301 A HA 0.096 4.425 4.320 0.014 0.000 0.219 301 A C 2.604 180.284 177.584 0.160 0.000 1.176 301 A CA 1.936 54.020 52.037 0.078 0.000 0.631 301 A CB -1.028 18.002 19.000 0.050 0.000 0.814 301 A HN 0.529 nan 8.150 nan 0.000 0.446 302 A N -1.253 121.660 122.820 0.154 0.000 1.968 302 A HA -0.086 4.243 4.320 0.014 0.000 0.217 302 A C 2.266 179.916 177.584 0.110 0.000 1.169 302 A CA 1.437 53.441 52.037 -0.056 0.000 0.638 302 A CB -1.167 17.439 19.000 -0.657 0.000 0.812 302 A HN 0.587 nan 8.150 nan 0.000 0.446 303 C N -0.641 118.833 119.300 0.290 0.000 2.413 303 C HA -0.119 4.350 4.460 0.014 0.000 0.276 303 C C 2.878 177.902 174.990 0.057 0.000 1.236 303 C CA 1.199 60.379 59.018 0.270 0.000 1.735 303 C CB -1.282 26.558 27.740 0.166 0.000 2.031 303 C HN 0.600 nan 8.230 nan 0.000 0.474 304 R N 0.957 121.414 120.500 -0.072 0.000 2.081 304 R HA -0.102 4.246 4.340 0.014 0.000 0.235 304 R C 2.404 178.455 176.300 -0.416 0.000 1.131 304 R CA 1.563 57.504 56.100 -0.264 0.000 0.960 304 R CB -0.569 29.494 30.300 -0.395 0.000 0.856 304 R HN 0.566 nan 8.270 nan 0.000 0.436 305 A N 1.462 124.066 122.820 -0.360 0.000 1.883 305 A HA -0.109 4.220 4.320 0.014 0.000 0.217 305 A C 2.253 179.805 177.584 -0.054 0.000 1.186 305 A CA 1.784 53.712 52.037 -0.180 0.000 0.624 305 A CB -0.532 18.439 19.000 -0.048 0.000 0.822 305 A HN 0.393 nan 8.150 nan 0.000 0.444 306 A N -1.463 121.361 122.820 0.007 0.000 2.238 306 A HA 0.253 4.581 4.320 0.014 0.000 0.208 306 A C 0.969 178.570 177.584 0.029 0.000 1.177 306 A CA 0.792 52.859 52.037 0.050 0.000 0.804 306 A CB -0.521 18.567 19.000 0.147 0.000 0.823 306 A HN 0.509 nan 8.150 nan 0.000 0.482 307 K N -0.874 119.525 120.400 -0.001 0.000 3.077 307 K HA -0.166 4.162 4.320 0.014 0.000 0.264 307 K C -0.710 175.897 176.600 0.011 0.000 1.008 307 K CA 0.379 56.665 56.287 -0.002 0.000 0.740 307 K CB -1.856 30.648 32.500 0.006 0.000 1.273 307 K HN 0.563 nan 8.250 nan 0.000 0.477 308 L N 1.243 122.481 121.223 0.025 0.000 2.426 308 L HA 0.056 4.405 4.340 0.014 0.000 0.271 308 L C 1.033 177.907 176.870 0.006 0.000 1.169 308 L CA -0.100 54.754 54.840 0.023 0.000 0.836 308 L CB 0.445 42.530 42.059 0.044 0.000 1.112 308 L HN 0.116 nan 8.230 nan 0.000 0.465 309 Q N 2.230 122.028 119.800 -0.003 0.000 2.278 309 Q HA 0.137 4.485 4.340 0.014 0.000 0.257 309 Q C -0.696 175.288 176.000 -0.027 0.000 0.928 309 Q CA -0.353 55.442 55.803 -0.014 0.000 0.932 309 Q CB 1.411 30.139 28.738 -0.017 0.000 1.221 309 Q HN 0.484 nan 8.270 nan 0.000 0.434 310 D N 0.497 120.882 120.400 -0.026 0.000 2.705 310 D HA -0.166 4.482 4.640 0.014 0.000 0.240 310 D C -0.743 175.529 176.300 -0.046 0.000 1.137 310 D CA 0.454 54.432 54.000 -0.036 0.000 0.677 310 D CB -1.600 39.170 40.800 -0.049 0.000 1.049 310 D HN 0.465 nan 8.370 nan 0.000 0.427 311 C N 0.654 119.934 119.300 -0.033 0.000 2.632 311 C HA 0.402 4.870 4.460 0.014 0.000 0.415 311 C C 1.141 176.111 174.990 -0.033 0.000 1.332 311 C CA 0.066 59.059 59.018 -0.042 0.000 1.874 311 C CB 0.385 28.109 27.740 -0.026 0.000 2.596 311 C HN 0.320 nan 8.230 nan 0.000 0.590 312 T N 5.872 120.395 114.554 -0.052 0.000 2.812 312 T HA 0.620 4.978 4.350 0.014 0.000 0.282 312 T C -0.345 174.356 174.700 0.001 0.000 0.990 312 T CA -0.330 61.767 62.100 -0.006 0.000 0.960 312 T CB 1.098 69.931 68.868 -0.059 0.000 0.948 312 T HN 0.763 nan 8.240 nan 0.000 0.438 313 M N 2.225 121.879 119.600 0.090 0.000 2.690 313 M HA 0.895 5.383 4.480 0.014 0.000 0.302 313 M C -1.886 174.535 176.300 0.202 0.000 1.234 313 M CA -1.368 53.978 55.300 0.077 0.000 0.853 313 M CB 1.958 34.568 32.600 0.016 0.000 1.748 313 M HN 0.389 nan 8.290 nan 0.000 0.469 314 L N 2.335 123.641 121.223 0.138 0.000 2.406 314 L HA 0.786 5.135 4.340 0.014 0.000 0.272 314 L C -1.728 175.146 176.870 0.007 0.000 0.980 314 L CA -0.446 54.462 54.840 0.113 0.000 0.831 314 L CB 2.166 44.330 42.059 0.175 0.000 1.253 314 L HN 0.704 nan 8.230 nan 0.000 0.406 315 V N 4.294 124.183 119.914 -0.042 0.000 2.588 315 V HA 0.635 4.763 4.120 0.014 0.000 0.304 315 V C -0.664 175.241 176.094 -0.314 0.000 1.042 315 V CA -0.762 61.493 62.300 -0.074 0.000 0.877 315 V CB 1.990 33.870 31.823 0.096 0.000 0.996 315 V HN 0.799 nan 8.190 nan 0.000 0.425 316 N N 3.376 121.839 118.700 -0.394 0.000 2.581 316 N HA 0.445 5.193 4.740 0.014 0.000 0.279 316 N C 0.549 175.896 175.510 -0.272 0.000 1.124 316 N CA 0.234 52.804 53.050 -0.799 0.000 0.833 316 N CB 2.320 40.185 38.487 -1.037 0.000 1.338 316 N HN 1.052 nan 8.380 nan 0.000 0.533 317 G N 3.614 112.419 108.800 0.010 0.000 2.660 317 G HA2 -0.430 3.538 3.960 0.014 0.000 0.321 317 G HA3 -0.430 3.538 3.960 0.014 0.000 0.321 317 G C 0.646 175.390 174.900 -0.260 0.000 1.246 317 G CA 1.312 46.409 45.100 -0.005 0.000 1.000 317 G HN 0.664 nan 8.290 nan 0.000 0.550 318 D N 0.909 121.077 120.400 -0.385 0.000 2.305 318 D HA 0.082 4.731 4.640 0.014 0.000 0.206 318 D C 0.535 176.726 176.300 -0.181 0.000 0.974 318 D CA 0.873 54.489 54.000 -0.640 0.000 0.871 318 D CB -0.447 39.912 40.800 -0.734 0.000 0.947 318 D HN 0.469 nan 8.370 nan 0.000 0.516 319 D N 0.649 120.996 120.400 -0.088 0.000 2.458 319 D HA 0.254 4.903 4.640 0.014 0.000 0.243 319 D C -0.210 176.080 176.300 -0.017 0.000 1.146 319 D CA 0.089 54.081 54.000 -0.012 0.000 0.877 319 D CB 1.553 42.342 40.800 -0.018 0.000 1.176 319 D HN 0.172 nan 8.370 nan 0.000 0.461 320 L N 3.109 124.364 121.223 0.054 0.000 2.464 320 L HA 0.478 4.827 4.340 0.014 0.000 0.266 320 L C -1.694 175.190 176.870 0.023 0.000 0.965 320 L CA -0.755 54.120 54.840 0.059 0.000 0.833 320 L CB 2.113 44.266 42.059 0.156 0.000 1.296 320 L HN 0.120 nan 8.230 nan 0.000 0.405 321 V N 5.841 125.725 119.914 -0.050 0.000 2.656 321 V HA 0.845 4.974 4.120 0.014 0.000 0.307 321 V C -1.400 174.541 176.094 -0.256 0.000 1.051 321 V CA -0.314 61.898 62.300 -0.147 0.000 0.893 321 V CB 2.252 34.027 31.823 -0.081 0.000 0.999 321 V HN 0.674 nan 8.190 nan 0.000 0.426 322 V N 7.731 127.295 119.914 -0.583 0.000 2.540 322 V HA 0.600 4.729 4.120 0.014 0.000 0.302 322 V C -0.282 175.523 176.094 -0.482 0.000 1.035 322 V CA -0.456 61.465 62.300 -0.631 0.000 0.873 322 V CB 1.710 32.863 31.823 -1.117 0.000 0.992 322 V HN 0.786 nan 8.190 nan 0.000 0.428 323 I N 4.727 125.155 120.570 -0.237 0.000 2.509 323 I HA 0.778 4.956 4.170 0.014 0.000 0.293 323 I C -0.074 175.950 176.117 -0.156 0.000 1.020 323 I CA -0.291 60.930 61.300 -0.132 0.000 1.088 323 I CB 1.872 39.848 38.000 -0.040 0.000 1.267 323 I HN 0.953 nan 8.210 nan 0.000 0.430 324 C N 2.197 121.400 119.300 -0.161 0.000 3.276 324 C HA 0.515 4.984 4.460 0.014 0.000 0.370 324 C C -1.121 173.778 174.990 -0.151 0.000 1.624 324 C CA -0.858 58.083 59.018 -0.128 0.000 1.179 324 C CB 1.779 29.482 27.740 -0.061 0.000 1.909 324 C HN 0.633 nan 8.230 nan 0.000 0.434 325 E N 2.030 122.170 120.200 -0.100 0.000 2.089 325 E HA 0.303 4.661 4.350 0.014 0.000 0.284 325 E C -0.038 176.538 176.600 -0.041 0.000 1.023 325 E CA 0.473 56.819 56.400 -0.090 0.000 0.819 325 E CB 1.624 31.283 29.700 -0.068 0.000 1.076 325 E HN 0.687 nan 8.360 nan 0.000 0.396 326 S N 2.287 117.975 115.700 -0.020 0.000 2.544 326 S HA 0.118 4.597 4.470 0.014 0.000 0.290 326 S C 0.907 175.528 174.600 0.034 0.000 1.276 326 S CA 0.204 58.446 58.200 0.069 0.000 1.075 326 S CB 0.443 63.752 63.200 0.181 0.000 0.849 326 S HN 0.530 nan 8.310 nan 0.000 0.494 327 A N 4.100 126.944 122.820 0.040 0.000 2.275 327 A HA 0.605 4.933 4.320 0.014 0.000 0.212 327 A C 1.051 178.645 177.584 0.017 0.000 1.201 327 A CA 0.397 52.445 52.037 0.018 0.000 0.843 327 A CB -0.788 18.221 19.000 0.015 0.000 0.873 327 A HN 1.798 nan 8.150 nan 0.000 0.492 328 G N -2.522 106.296 108.800 0.030 0.000 2.465 328 G HA2 0.074 4.042 3.960 0.014 0.000 0.681 328 G HA3 0.074 4.042 3.960 0.014 0.000 0.681 328 G C 0.280 175.202 174.900 0.036 0.000 1.340 328 G CA -0.138 44.965 45.100 0.004 0.000 0.884 328 G HN 0.171 nan 8.290 nan 0.000 0.650 329 T N 0.215 114.767 114.554 -0.003 0.000 2.684 329 T HA -0.168 4.190 4.350 0.014 0.000 0.267 329 T C 2.373 177.110 174.700 0.060 0.000 1.036 329 T CA 2.457 64.581 62.100 0.040 0.000 1.148 329 T CB -0.217 68.637 68.868 -0.023 0.000 0.863 329 T HN 0.555 nan 8.240 nan 0.000 0.436 330 Q N 0.664 120.480 119.800 0.026 0.000 2.046 330 Q HA -0.108 4.240 4.340 0.014 0.000 0.200 330 Q C 2.418 178.432 176.000 0.023 0.000 0.975 330 Q CA 1.318 57.133 55.803 0.021 0.000 0.836 330 Q CB -0.046 28.698 28.738 0.009 0.000 0.896 330 Q HN 0.598 nan 8.270 nan 0.000 0.428 331 E N -0.243 119.971 120.200 0.023 0.000 2.216 331 E HA -0.143 4.215 4.350 0.014 0.000 0.192 331 E C 0.979 177.593 176.600 0.023 0.000 0.988 331 E CA 0.986 57.397 56.400 0.019 0.000 0.834 331 E CB -0.186 29.522 29.700 0.014 0.000 0.772 331 E HN 0.374 nan 8.360 nan 0.000 0.479 332 D N 1.988 122.416 120.400 0.047 0.000 2.097 332 D HA -0.042 4.606 4.640 0.014 0.000 0.197 332 D C 2.009 178.309 176.300 0.000 0.000 0.984 332 D CA 1.933 55.959 54.000 0.044 0.000 0.826 332 D CB -0.347 40.532 40.800 0.133 0.000 0.973 332 D HN 0.274 nan 8.370 nan 0.000 0.460 333 A N 1.103 123.937 122.820 0.023 0.000 1.883 333 A HA -0.093 4.235 4.320 0.014 0.000 0.217 333 A C 2.303 179.876 177.584 -0.018 0.000 1.186 333 A CA 2.440 54.476 52.037 -0.001 0.000 0.624 333 A CB -0.777 18.236 19.000 0.021 0.000 0.822 333 A HN 0.244 nan 8.150 nan 0.000 0.444 334 A N -0.426 122.391 122.820 -0.005 0.000 1.969 334 A HA 0.238 4.566 4.320 0.014 0.000 0.218 334 A C 2.452 180.032 177.584 -0.007 0.000 1.169 334 A CA 1.838 53.873 52.037 -0.005 0.000 0.635 334 A CB -0.856 18.145 19.000 0.002 0.000 0.810 334 A HN 1.012 nan 8.150 nan 0.000 0.445 335 A N -0.556 122.256 122.820 -0.013 0.000 1.898 335 A HA 0.008 4.336 4.320 0.014 0.000 0.216 335 A C 2.047 179.613 177.584 -0.031 0.000 1.181 335 A CA 1.573 53.603 52.037 -0.011 0.000 0.620 335 A CB -0.531 18.461 19.000 -0.015 0.000 0.819 335 A HN 0.402 nan 8.150 nan 0.000 0.442 336 L N -0.299 120.854 121.223 -0.117 0.000 2.046 336 L HA -0.143 4.205 4.340 0.014 0.000 0.208 336 L C 2.704 179.562 176.870 -0.020 0.000 1.077 336 L CA 1.706 56.417 54.840 -0.214 0.000 0.747 336 L CB -0.431 41.417 42.059 -0.350 0.000 0.896 336 L HN 0.322 nan 8.230 nan 0.000 0.432 337 R N -1.121 119.373 120.500 -0.011 0.000 2.081 337 R HA -0.126 4.222 4.340 0.014 0.000 0.235 337 R C 2.259 178.578 176.300 0.031 0.000 1.131 337 R CA 1.232 57.343 56.100 0.019 0.000 0.960 337 R CB -0.626 29.675 30.300 0.001 0.000 0.856 337 R HN 0.405 nan 8.270 nan 0.000 0.436 338 A N 1.057 123.894 122.820 0.028 0.000 1.877 338 A HA -0.212 4.116 4.320 0.014 0.000 0.216 338 A C 1.979 179.578 177.584 0.025 0.000 1.186 338 A CA 1.234 53.282 52.037 0.018 0.000 0.620 338 A CB -0.704 18.309 19.000 0.021 0.000 0.822 338 A HN 0.377 nan 8.150 nan 0.000 0.443 339 F N 1.139 121.042 119.950 -0.078 0.000 2.095 339 F HA -0.192 4.344 4.527 0.015 0.000 0.298 339 F C 2.495 178.250 175.800 -0.075 0.000 1.104 339 F CA 2.392 60.343 58.000 -0.082 0.000 1.232 339 F CB -0.576 38.363 39.000 -0.103 0.000 0.987 339 F HN 0.201 nan 8.300 nan 0.000 0.475 340 T N -0.414 114.214 114.554 0.122 0.000 2.746 340 T HA -0.196 4.163 4.350 0.014 0.000 0.267 340 T C 1.669 176.352 174.700 -0.029 0.000 1.039 340 T CA 1.675 63.864 62.100 0.148 0.000 1.142 340 T CB -0.264 68.757 68.868 0.254 0.000 0.866 340 T HN 0.188 nan 8.240 nan 0.000 0.444 341 E N 0.866 121.028 120.200 -0.063 0.000 2.152 341 E HA 0.110 4.468 4.350 0.014 0.000 0.192 341 E C 2.195 178.664 176.600 -0.217 0.000 0.983 341 E CA 0.901 57.239 56.400 -0.103 0.000 0.818 341 E CB -0.429 29.228 29.700 -0.071 0.000 0.758 341 E HN 0.438 nan 8.360 nan 0.000 0.467 342 A N 0.438 123.076 122.820 -0.302 0.000 1.877 342 A HA -0.204 4.124 4.320 0.014 0.000 0.216 342 A C 2.114 179.277 177.584 -0.701 0.000 1.186 342 A CA 1.781 53.509 52.037 -0.514 0.000 0.620 342 A CB -0.438 18.291 19.000 -0.451 0.000 0.822 342 A HN 0.202 nan 8.150 nan 0.000 0.443 343 M N -0.384 118.895 119.600 -0.534 0.000 2.086 343 M HA -0.117 4.371 4.480 0.014 0.000 0.261 343 M C 2.247 178.452 176.300 -0.158 0.000 1.067 343 M CA 2.131 57.231 55.300 -0.334 0.000 1.116 343 M CB -2.056 30.289 32.600 -0.426 0.000 1.348 343 M HN 0.465 nan 8.290 nan 0.000 0.407 344 T N 0.338 114.820 114.554 -0.119 0.000 2.685 344 T HA -0.193 4.165 4.350 0.014 0.000 0.268 344 T C 1.983 176.619 174.700 -0.107 0.000 1.034 344 T CA 1.455 63.517 62.100 -0.063 0.000 1.149 344 T CB -0.299 68.539 68.868 -0.051 0.000 0.860 344 T HN 0.381 nan 8.240 nan 0.000 0.449 345 R N -0.262 120.109 120.500 -0.215 0.000 2.115 345 R HA -0.028 4.320 4.340 0.014 0.000 0.230 345 R C 1.677 177.894 176.300 -0.138 0.000 1.111 345 R CA 0.975 56.947 56.100 -0.214 0.000 0.976 345 R CB -0.212 29.903 30.300 -0.308 0.000 0.870 345 R HN 0.440 nan 8.270 nan 0.000 0.445 346 Y N 0.108 120.340 120.300 -0.115 0.000 2.553 346 Y HA 0.090 4.648 4.550 0.013 0.000 0.303 346 Y C 0.810 176.645 175.900 -0.107 0.000 1.194 346 Y CA -0.302 57.713 58.100 -0.142 0.000 1.305 346 Y CB -0.241 38.164 38.460 -0.092 0.000 1.045 346 Y HN -0.062 nan 8.280 nan 0.000 0.514 347 S N -0.046 115.678 115.700 0.040 0.000 3.978 347 S HA -0.074 4.404 4.470 0.014 0.000 0.402 347 S C -0.086 174.519 174.600 0.009 0.000 0.927 347 S CA 0.445 58.655 58.200 0.016 0.000 1.197 347 S CB -1.413 61.788 63.200 0.002 0.000 0.855 347 S HN 0.752 nan 8.310 nan 0.000 0.524 348 A N 1.936 124.782 122.820 0.044 0.000 3.474 348 A HA 0.575 4.903 4.320 0.014 0.000 0.251 348 A C -2.525 175.183 177.584 0.207 0.000 1.062 348 A CA -0.690 51.408 52.037 0.101 0.000 0.945 348 A CB 0.907 19.991 19.000 0.139 0.000 1.296 348 A HN 0.415 nan 8.150 nan 0.000 0.592 349 P HA 0.358 nan 4.420 nan 0.000 0.274 349 P C -2.933 174.427 177.300 0.099 0.000 1.231 349 P CA -1.150 62.014 63.100 0.107 0.000 0.790 349 P CB 0.624 32.319 31.700 -0.009 0.000 0.951 350 P HA 0.123 nan 4.420 nan 0.000 0.284 350 P C 0.932 178.155 177.300 -0.130 0.000 1.258 350 P CA -0.109 62.856 63.100 -0.225 0.000 0.824 350 P CB 0.945 32.428 31.700 -0.363 0.000 1.038 351 G N 2.236 110.963 108.800 -0.122 0.000 2.453 351 G HA2 -0.090 3.878 3.960 0.014 0.000 0.215 351 G HA3 -0.090 3.878 3.960 0.014 0.000 0.215 351 G C -0.207 174.649 174.900 -0.074 0.000 1.201 351 G CA 0.621 45.680 45.100 -0.069 0.000 0.784 351 G HN 0.658 nan 8.290 nan 0.000 0.545 352 D N -0.258 120.087 120.400 -0.092 0.000 2.619 352 D HA 0.513 5.161 4.640 0.014 0.000 0.241 352 D C -3.055 173.189 176.300 -0.095 0.000 1.087 352 D CA -2.414 51.544 54.000 -0.071 0.000 0.851 352 D CB 1.190 41.962 40.800 -0.046 0.000 1.474 352 D HN -0.033 nan 8.370 nan 0.000 0.478 353 P HA 0.221 nan 4.420 nan 0.000 0.268 353 P C -2.321 174.953 177.300 -0.043 0.000 1.205 353 P CA -0.852 62.217 63.100 -0.051 0.000 0.771 353 P CB -0.370 31.316 31.700 -0.023 0.000 0.858 354 P HA 0.120 nan 4.420 nan 0.000 0.272 354 P C -0.711 176.574 177.300 -0.025 0.000 1.223 354 P CA -0.012 63.096 63.100 0.012 0.000 0.784 354 P CB 0.535 32.270 31.700 0.058 0.000 0.923 355 Q N 2.791 122.599 119.800 0.014 0.000 2.333 355 Q HA 0.408 4.757 4.340 0.014 0.000 0.265 355 Q C -2.355 173.645 176.000 -0.001 0.000 0.989 355 Q CA -2.410 53.393 55.803 0.001 0.000 0.842 355 Q CB 1.143 29.893 28.738 0.020 0.000 1.262 355 Q HN 0.314 nan 8.270 nan 0.000 0.451 356 P HA 0.168 nan 4.420 nan 0.000 0.271 356 P C -0.812 176.357 177.300 -0.217 0.000 1.216 356 P CA -0.229 62.792 63.100 -0.132 0.000 0.771 356 P CB 1.180 32.801 31.700 -0.131 0.000 0.864 357 E N 1.605 121.601 120.200 -0.340 0.000 2.314 357 E HA 0.381 4.739 4.350 0.014 0.000 0.272 357 E C -0.998 175.430 176.600 -0.287 0.000 0.884 357 E CA -0.500 55.774 56.400 -0.211 0.000 0.753 357 E CB 1.193 30.877 29.700 -0.027 0.000 1.213 357 E HN 0.335 nan 8.360 nan 0.000 0.432 358 Y N 0.340 120.790 120.300 0.250 0.000 2.527 358 Y HA 0.319 4.877 4.550 0.014 0.000 0.247 358 Y C -0.055 176.093 175.900 0.415 0.000 1.138 358 Y CA -0.540 57.774 58.100 0.357 0.000 1.228 358 Y CB 1.182 39.752 38.460 0.185 0.000 1.252 358 Y HN 0.330 nan 8.280 nan 0.000 0.531 359 D N 0.199 120.740 120.400 0.236 0.000 2.505 359 D HA 0.143 4.792 4.640 0.014 0.000 0.249 359 D C 0.595 176.578 176.300 -0.529 0.000 1.082 359 D CA -0.416 53.547 54.000 -0.061 0.000 0.839 359 D CB 2.024 42.812 40.800 -0.019 0.000 1.317 359 D HN 0.055 nan 8.370 nan 0.000 0.497 360 L N 3.983 124.503 121.223 -1.173 0.000 2.079 360 L HA -0.070 4.279 4.340 0.014 0.000 0.210 360 L C 1.591 178.125 176.870 -0.559 0.000 1.081 360 L CA 1.939 56.028 54.840 -1.252 0.000 0.752 360 L CB -0.393 40.787 42.059 -1.465 0.000 0.896 360 L HN 0.558 nan 8.230 nan 0.000 0.433 361 E N -0.899 119.072 120.200 -0.383 0.000 2.204 361 E HA -0.213 4.146 4.350 0.014 0.000 0.195 361 E C 1.893 178.397 176.600 -0.160 0.000 0.990 361 E CA 0.944 57.212 56.400 -0.219 0.000 0.821 361 E CB -0.158 29.455 29.700 -0.145 0.000 0.750 361 E HN 0.353 nan 8.360 nan 0.000 0.477 362 L N 0.513 121.643 121.223 -0.156 0.000 2.395 362 L HA 0.060 4.408 4.340 0.014 0.000 0.218 362 L C 0.811 177.634 176.870 -0.077 0.000 1.130 362 L CA 0.715 55.503 54.840 -0.086 0.000 0.826 362 L CB -0.141 41.890 42.059 -0.047 0.000 0.941 362 L HN 0.046 nan 8.230 nan 0.000 0.451 363 I N -0.732 119.766 120.570 -0.121 0.000 2.474 363 I HA 0.170 4.348 4.170 0.014 0.000 0.287 363 I C 0.579 176.660 176.117 -0.060 0.000 1.048 363 I CA 0.112 61.363 61.300 -0.081 0.000 1.383 363 I CB 1.056 38.991 38.000 -0.108 0.000 1.412 363 I HN -0.019 nan 8.210 nan 0.000 0.531 364 T N 4.418 118.959 114.554 -0.021 0.000 2.937 364 T HA 0.519 4.877 4.350 0.014 0.000 0.297 364 T C -0.972 173.740 174.700 0.019 0.000 0.991 364 T CA -0.395 61.704 62.100 -0.001 0.000 0.990 364 T CB 1.195 70.065 68.868 0.003 0.000 0.991 364 T HN 0.571 nan 8.240 nan 0.000 0.440 365 S N 2.457 118.174 115.700 0.028 0.000 2.546 365 S HA 0.526 5.004 4.470 0.014 0.000 0.274 365 S C 0.154 174.792 174.600 0.063 0.000 1.121 365 S CA -0.326 57.895 58.200 0.036 0.000 0.887 365 S CB 0.641 63.847 63.200 0.010 0.000 1.094 365 S HN 1.263 nan 8.310 nan 0.000 0.474 366 C N 2.819 122.160 119.300 0.069 0.000 4.165 366 C HA -0.166 4.302 4.460 0.014 0.000 0.299 366 C C 1.201 176.282 174.990 0.151 0.000 1.445 366 C CA 0.678 59.763 59.018 0.111 0.000 2.029 366 C CB -3.315 24.498 27.740 0.121 0.000 1.288 366 C HN 1.315 nan 8.230 nan 0.000 0.752 367 S N -2.396 113.371 115.700 0.111 0.000 2.929 367 S HA -0.224 4.255 4.470 0.014 0.000 0.271 367 S C 0.369 175.028 174.600 0.099 0.000 1.295 367 S CA 1.492 59.749 58.200 0.095 0.000 1.277 367 S CB -1.556 61.706 63.200 0.105 0.000 1.557 367 S HN 2.066 nan 8.310 nan 0.000 0.666 368 S N 2.021 117.804 115.700 0.139 0.000 2.532 368 S HA 0.754 5.232 4.470 0.014 0.000 0.301 368 S C -0.659 173.992 174.600 0.085 0.000 1.083 368 S CA -0.483 57.821 58.200 0.172 0.000 1.025 368 S CB 1.969 65.372 63.200 0.338 0.000 1.056 368 S HN 0.534 nan 8.310 nan 0.000 0.494 369 N N 0.364 119.095 118.700 0.052 0.000 2.380 369 N HA 0.438 5.186 4.740 0.014 0.000 0.290 369 N C -1.392 174.081 175.510 -0.061 0.000 1.236 369 N CA -0.808 52.230 53.050 -0.021 0.000 0.780 369 N CB 1.608 40.067 38.487 -0.047 0.000 1.438 369 N HN 0.450 nan 8.380 nan 0.000 0.491 370 V N 0.637 120.477 119.914 -0.123 0.000 2.461 370 V HA 0.325 4.453 4.120 0.014 0.000 0.275 370 V C 0.414 176.375 176.094 -0.222 0.000 1.047 370 V CA -0.144 62.052 62.300 -0.173 0.000 0.955 370 V CB 0.722 32.439 31.823 -0.176 0.000 0.988 370 V HN 0.796 nan 8.190 nan 0.000 0.471 371 S N 3.363 118.813 115.700 -0.417 0.000 2.671 371 S HA 0.828 5.306 4.470 0.014 0.000 0.299 371 S C -0.761 173.605 174.600 -0.391 0.000 1.116 371 S CA -0.518 57.447 58.200 -0.393 0.000 0.912 371 S CB 2.031 64.997 63.200 -0.390 0.000 1.130 371 S HN 0.423 nan 8.310 nan 0.000 0.501 372 V N 1.415 121.212 119.914 -0.195 0.000 2.769 372 V HA 0.973 5.102 4.120 0.014 0.000 0.312 372 V C 0.311 176.330 176.094 -0.126 0.000 1.058 372 V CA -0.295 61.853 62.300 -0.252 0.000 0.952 372 V CB 1.113 32.715 31.823 -0.368 0.000 1.019 372 V HN 1.085 nan 8.190 nan 0.000 0.445 373 A N 2.222 124.854 122.820 -0.314 0.000 2.529 373 A HA 0.864 5.192 4.320 0.014 0.000 0.296 373 A C -1.498 175.618 177.584 -0.780 0.000 1.205 373 A CA -0.635 51.062 52.037 -0.567 0.000 0.671 373 A CB 1.453 20.036 19.000 -0.695 0.000 1.301 373 A HN 0.931 nan 8.150 nan 0.000 0.450 374 H N 0.128 118.884 119.070 -0.524 0.000 2.524 374 H HA 0.489 5.053 4.556 0.014 0.000 0.353 374 H C -0.563 174.503 175.328 -0.437 0.000 1.136 374 H CA -0.254 55.507 56.048 -0.479 0.000 1.193 374 H CB 1.455 30.890 29.762 -0.544 0.000 1.558 374 H HN 0.845 nan 8.280 nan 0.000 0.515 375 D N 1.176 121.538 120.400 -0.062 0.000 2.425 375 D HA 0.222 4.871 4.640 0.014 0.000 0.274 375 D C 1.418 177.837 176.300 0.198 0.000 1.242 375 D CA -0.179 53.844 54.000 0.038 0.000 1.060 375 D CB 0.173 40.984 40.800 0.018 0.000 1.112 375 D HN 0.495 nan 8.370 nan 0.000 0.561 376 A N -0.102 122.807 122.820 0.148 0.000 1.851 376 A HA -0.187 4.141 4.320 0.014 0.000 0.216 376 A C 2.169 179.814 177.584 0.102 0.000 1.195 376 A CA 3.174 55.282 52.037 0.117 0.000 0.622 376 A CB -1.604 17.431 19.000 0.059 0.000 0.831 376 A HN 0.700 nan 8.150 nan 0.000 0.444 377 S N -1.785 113.958 115.700 0.071 0.000 2.469 377 S HA 0.251 4.730 4.470 0.014 0.000 0.238 377 S C 1.552 176.180 174.600 0.046 0.000 0.998 377 S CA 1.467 59.695 58.200 0.046 0.000 0.957 377 S CB -0.505 62.714 63.200 0.033 0.000 0.764 377 S HN 2.108 nan 8.310 nan 0.000 0.514 378 G N 0.240 109.088 108.800 0.079 0.000 2.179 378 G HA2 -0.244 3.724 3.960 0.014 0.000 0.220 378 G HA3 -0.244 3.724 3.960 0.014 0.000 0.220 378 G C -0.013 174.898 174.900 0.018 0.000 0.990 378 G CA 0.027 45.135 45.100 0.014 0.000 0.646 378 G HN 0.717 nan 8.290 nan 0.000 0.517 379 K N 1.195 121.630 120.400 0.058 0.000 2.401 379 K HA 0.477 4.805 4.320 0.014 0.000 0.278 379 K C 0.963 177.614 176.600 0.085 0.000 1.018 379 K CA -0.327 55.998 56.287 0.063 0.000 0.981 379 K CB 0.221 32.741 32.500 0.032 0.000 0.933 379 K HN 0.329 nan 8.250 nan 0.000 0.477 380 R N 2.138 122.672 120.500 0.055 0.000 2.449 380 R HA 0.138 4.486 4.340 0.014 0.000 0.296 380 R C -0.803 175.336 176.300 -0.269 0.000 1.047 380 R CA -0.223 55.771 56.100 -0.177 0.000 1.018 380 R CB 0.519 30.679 30.300 -0.233 0.000 0.962 380 R HN 0.254 nan 8.270 nan 0.000 0.428 381 V N 4.916 124.611 119.914 -0.365 0.000 2.540 381 V HA 0.267 4.395 4.120 0.014 0.000 0.302 381 V C -0.798 175.119 176.094 -0.294 0.000 1.035 381 V CA -0.948 61.206 62.300 -0.243 0.000 0.873 381 V CB 1.293 33.042 31.823 -0.124 0.000 0.992 381 V HN 0.564 nan 8.190 nan 0.000 0.428 382 Y N 4.908 125.210 120.300 0.004 0.000 2.299 382 Y HA 0.660 5.219 4.550 0.014 0.000 0.326 382 Y C 0.002 175.960 175.900 0.097 0.000 1.164 382 Y CA -0.246 57.847 58.100 -0.012 0.000 1.234 382 Y CB 1.161 39.578 38.460 -0.071 0.000 1.219 382 Y HN 0.736 nan 8.280 nan 0.000 0.497 383 Y N -0.754 119.612 120.300 0.109 0.000 2.609 383 Y HA 0.698 5.256 4.550 0.014 0.000 0.336 383 Y C -2.144 173.826 175.900 0.116 0.000 1.129 383 Y CA -1.996 56.156 58.100 0.086 0.000 1.040 383 Y CB 0.679 39.160 38.460 0.034 0.000 1.310 383 Y HN 0.422 nan 8.280 nan 0.000 0.460 384 L N 2.532 123.862 121.223 0.177 0.000 2.312 384 L HA 0.716 5.064 4.340 0.014 0.000 0.281 384 L C 0.300 177.407 176.870 0.395 0.000 1.070 384 L CA -0.229 54.716 54.840 0.175 0.000 0.805 384 L CB 1.718 43.911 42.059 0.224 0.000 1.174 384 L HN 0.969 nan 8.230 nan 0.000 0.434 385 T N 2.531 117.248 114.554 0.273 0.000 2.778 385 T HA 0.808 5.166 4.350 0.014 0.000 0.293 385 T C -1.343 173.437 174.700 0.132 0.000 1.144 385 T CA -0.703 61.584 62.100 0.312 0.000 1.010 385 T CB 1.568 70.634 68.868 0.330 0.000 1.325 385 T HN 0.771 nan 8.240 nan 0.000 0.515 386 R N 0.644 121.162 120.500 0.030 0.000 2.716 386 R HA 0.497 4.846 4.340 0.014 0.000 0.271 386 R C -1.446 174.701 176.300 -0.255 0.000 1.028 386 R CA -1.034 54.992 56.100 -0.123 0.000 0.883 386 R CB 0.519 30.673 30.300 -0.243 0.000 1.250 386 R HN 0.518 nan 8.270 nan 0.000 0.465 387 D N 2.025 122.279 120.400 -0.242 0.000 2.487 387 D HA 0.034 4.683 4.640 0.014 0.000 0.243 387 D C -1.411 174.554 176.300 -0.559 0.000 1.154 387 D CA -1.173 52.636 54.000 -0.318 0.000 0.876 387 D CB 1.224 41.913 40.800 -0.186 0.000 1.161 387 D HN 0.355 nan 8.370 nan 0.000 0.478 388 P HA 0.041 nan 4.420 nan 0.000 0.257 388 P C 1.051 178.012 177.300 -0.565 0.000 1.281 388 P CA 0.049 62.458 63.100 -1.152 0.000 0.826 388 P CB 0.331 31.110 31.700 -1.536 0.000 1.237 389 T N -0.472 113.879 114.554 -0.339 0.000 2.652 389 T HA -0.122 4.236 4.350 0.014 0.000 0.267 389 T C 1.780 176.406 174.700 -0.123 0.000 1.039 389 T CA 2.224 64.221 62.100 -0.173 0.000 1.153 389 T CB -1.041 67.771 68.868 -0.093 0.000 0.863 389 T HN 0.178 nan 8.240 nan 0.000 0.428 390 T N 2.153 116.637 114.554 -0.117 0.000 2.737 390 T HA -0.029 4.330 4.350 0.014 0.000 0.265 390 T C -0.606 174.043 174.700 -0.086 0.000 1.038 390 T CA 1.033 63.087 62.100 -0.077 0.000 1.144 390 T CB -1.116 67.738 68.868 -0.023 0.000 0.866 390 T HN 0.311 nan 8.240 nan 0.000 0.434 391 P HA -0.042 nan 4.420 nan 0.000 0.215 391 P C 1.529 178.860 177.300 0.052 0.000 1.157 391 P CA 1.007 64.106 63.100 -0.002 0.000 0.874 391 P CB -0.176 31.490 31.700 -0.058 0.000 0.790 392 L N -1.486 119.716 121.223 -0.035 0.000 2.093 392 L HA -0.137 4.211 4.340 0.014 0.000 0.208 392 L C 2.440 179.337 176.870 0.047 0.000 1.085 392 L CA 1.491 56.336 54.840 0.007 0.000 0.755 392 L CB -1.032 40.985 42.059 -0.070 0.000 0.904 392 L HN -0.038 nan 8.230 nan 0.000 0.435 393 A N 0.076 122.910 122.820 0.024 0.000 1.930 393 A HA -0.172 4.156 4.320 0.014 0.000 0.217 393 A C 2.347 179.997 177.584 0.111 0.000 1.175 393 A CA 1.180 53.252 52.037 0.059 0.000 0.627 393 A CB -0.386 18.623 19.000 0.015 0.000 0.815 393 A HN 0.297 nan 8.150 nan 0.000 0.443 394 R N -0.427 120.112 120.500 0.065 0.000 2.096 394 R HA -0.055 4.294 4.340 0.014 0.000 0.235 394 R C 2.441 178.918 176.300 0.296 0.000 1.127 394 R CA 1.082 57.255 56.100 0.122 0.000 0.968 394 R CB -0.425 29.890 30.300 0.025 0.000 0.861 394 R HN 0.517 nan 8.270 nan 0.000 0.440 395 A N 1.354 124.361 122.820 0.313 0.000 1.877 395 A HA -0.135 4.194 4.320 0.014 0.000 0.216 395 A C 2.395 180.200 177.584 0.370 0.000 1.186 395 A CA 1.710 54.032 52.037 0.476 0.000 0.620 395 A CB -0.745 18.531 19.000 0.460 0.000 0.822 395 A HN 0.387 nan 8.150 nan 0.000 0.443 396 A N -1.253 121.689 122.820 0.204 0.000 1.883 396 A HA -0.219 4.109 4.320 0.014 0.000 0.217 396 A C 2.125 179.833 177.584 0.207 0.000 1.186 396 A CA 1.505 53.627 52.037 0.142 0.000 0.624 396 A CB -0.984 18.082 19.000 0.111 0.000 0.822 396 A HN 0.843 nan 8.150 nan 0.000 0.444 397 W N 0.900 122.258 121.300 0.097 0.000 2.333 397 W HA -0.196 4.472 4.660 0.015 0.000 0.316 397 W C 1.823 178.416 176.519 0.123 0.000 1.215 397 W CA 2.166 59.563 57.345 0.087 0.000 1.278 397 W CB -0.378 29.113 29.460 0.051 0.000 1.154 397 W HN 0.562 nan 8.180 nan 0.000 0.486 398 E N -0.768 119.706 120.200 0.457 0.000 2.204 398 E HA -0.146 4.212 4.350 0.014 0.000 0.194 398 E C 2.015 178.808 176.600 0.321 0.000 0.989 398 E CA 1.709 58.360 56.400 0.419 0.000 0.824 398 E CB -0.307 29.718 29.700 0.542 0.000 0.756 398 E HN 0.106 nan 8.360 nan 0.000 0.477 399 T N 0.550 115.286 114.554 0.302 0.000 2.788 399 T HA -0.119 4.239 4.350 0.014 0.000 0.268 399 T C 1.867 176.578 174.700 0.018 0.000 1.044 399 T CA 1.266 63.479 62.100 0.189 0.000 1.139 399 T CB -0.060 68.919 68.868 0.185 0.000 0.867 399 T HN 0.233 nan 8.240 nan 0.000 0.454 400 A N 0.783 123.564 122.820 -0.065 0.000 2.178 400 A HA 0.195 4.524 4.320 0.014 0.000 0.211 400 A C 0.945 178.370 177.584 -0.264 0.000 1.157 400 A CA 0.206 52.132 52.037 -0.186 0.000 0.780 400 A CB 0.240 19.091 19.000 -0.248 0.000 0.828 400 A HN 0.208 nan 8.150 nan 0.000 0.476 401 R N 0.266 120.625 120.500 -0.235 0.000 2.574 401 R HA 0.268 4.616 4.340 0.014 0.000 0.288 401 R C -1.541 174.742 176.300 -0.028 0.000 1.004 401 R CA -0.699 55.284 56.100 -0.194 0.000 0.895 401 R CB 0.673 30.822 30.300 -0.252 0.000 1.191 401 R HN 0.284 nan 8.270 nan 0.000 0.444 402 H N 2.499 121.599 119.070 0.051 0.000 3.232 402 H HA 0.038 4.602 4.556 0.014 0.000 0.254 402 H C 0.592 175.980 175.328 0.100 0.000 1.213 402 H CA 0.287 56.385 56.048 0.084 0.000 1.503 402 H CB -0.055 29.739 29.762 0.054 0.000 1.563 402 H HN 0.521 nan 8.280 nan 0.000 0.490 403 T N 0.846 115.559 114.554 0.265 0.000 2.918 403 T HA 0.220 4.579 4.350 0.014 0.000 0.283 403 T C -1.062 173.727 174.700 0.147 0.000 1.001 403 T CA -1.706 60.523 62.100 0.214 0.000 1.041 403 T CB 1.962 70.984 68.868 0.257 0.000 1.028 403 T HN 0.230 nan 8.240 nan 0.000 0.511 404 P HA 0.249 nan 4.420 nan 0.000 0.222 404 P C 0.080 177.416 177.300 0.059 0.000 1.153 404 P CA 0.546 63.686 63.100 0.067 0.000 0.798 404 P CB 0.223 31.947 31.700 0.041 0.000 0.796 405 I N 0.681 121.278 120.570 0.045 0.000 2.498 405 I HA 0.220 4.398 4.170 0.014 0.000 0.290 405 I C -0.179 175.925 176.117 -0.021 0.000 1.032 405 I CA -0.756 60.543 61.300 -0.003 0.000 1.073 405 I CB 1.923 39.914 38.000 -0.016 0.000 1.251 405 I HN -0.256 nan 8.210 nan 0.000 0.426 406 N N 4.999 123.615 118.700 -0.140 0.000 2.767 406 N HA 0.045 4.793 4.740 0.014 0.000 0.238 406 N C 1.122 176.392 175.510 -0.401 0.000 1.083 406 N CA -0.050 52.808 53.050 -0.319 0.000 0.964 406 N CB 1.333 39.399 38.487 -0.703 0.000 1.252 406 N HN 0.687 nan 8.380 nan 0.000 0.512 407 S N 1.596 117.218 115.700 -0.131 0.000 2.419 407 S HA -0.145 4.334 4.470 0.014 0.000 0.235 407 S C 1.837 176.421 174.600 -0.027 0.000 1.019 407 S CA 0.357 58.524 58.200 -0.055 0.000 0.982 407 S CB -0.454 62.765 63.200 0.031 0.000 0.789 407 S HN 0.780 nan 8.310 nan 0.000 0.490 408 W N 1.125 122.397 121.300 -0.047 0.000 2.358 408 W HA -0.058 4.610 4.660 0.014 0.000 0.303 408 W C 1.701 178.151 176.519 -0.115 0.000 1.208 408 W CA 0.508 57.791 57.345 -0.103 0.000 1.274 408 W CB -1.087 28.098 29.460 -0.458 0.000 1.138 408 W HN 0.361 nan 8.180 nan 0.000 0.515 409 L N 2.910 123.490 121.223 -1.073 0.000 2.046 409 L HA 0.086 4.434 4.340 0.014 0.000 0.208 409 L C 2.727 179.423 176.870 -0.290 0.000 1.077 409 L CA 2.818 57.136 54.840 -0.872 0.000 0.747 409 L CB -1.393 39.968 42.059 -1.162 0.000 0.896 409 L HN 0.073 nan 8.230 nan 0.000 0.432 410 G N -0.764 107.897 108.800 -0.232 0.000 2.440 410 G HA2 -0.308 3.661 3.960 0.014 0.000 0.218 410 G HA3 -0.308 3.661 3.960 0.014 0.000 0.218 410 G C 1.483 176.413 174.900 0.049 0.000 1.154 410 G CA 0.807 45.861 45.100 -0.078 0.000 0.767 410 G HN 0.442 nan 8.290 nan 0.000 0.552 411 N N 0.476 119.262 118.700 0.143 0.000 2.244 411 N HA 0.001 4.749 4.740 0.014 0.000 0.183 411 N C 2.242 177.889 175.510 0.228 0.000 1.016 411 N CA 0.570 53.817 53.050 0.328 0.000 0.866 411 N CB -0.112 38.653 38.487 0.463 0.000 0.980 411 N HN 0.340 nan 8.380 nan 0.000 0.430 412 I N 0.735 121.405 120.570 0.166 0.000 2.252 412 I HA -0.218 3.960 4.170 0.014 0.000 0.245 412 I C 1.954 178.117 176.117 0.078 0.000 1.102 412 I CA 0.859 62.232 61.300 0.122 0.000 1.385 412 I CB -0.109 38.023 38.000 0.220 0.000 1.064 412 I HN 0.016 nan 8.210 nan 0.000 0.414 413 I N -0.109 120.518 120.570 0.095 0.000 2.163 413 I HA -0.301 3.877 4.170 0.014 0.000 0.240 413 I C 2.491 178.717 176.117 0.183 0.000 1.081 413 I CA 1.310 62.694 61.300 0.139 0.000 1.353 413 I CB -0.223 37.861 38.000 0.139 0.000 1.054 413 I HN 0.178 nan 8.210 nan 0.000 0.407 414 M N -0.886 118.759 119.600 0.076 0.000 2.254 414 M HA -0.110 4.378 4.480 0.014 0.000 0.265 414 M C 1.019 177.213 176.300 -0.177 0.000 1.066 414 M CA 1.690 56.953 55.300 -0.061 0.000 1.123 414 M CB -0.695 31.762 32.600 -0.237 0.000 1.388 414 M HN 0.192 nan 8.290 nan 0.000 0.425 415 Y N -0.472 119.850 120.300 0.036 0.000 2.734 415 Y HA 0.470 5.029 4.550 0.014 0.000 0.278 415 Y C 1.751 177.400 175.900 -0.418 0.000 1.108 415 Y CA -0.444 57.568 58.100 -0.147 0.000 1.211 415 Y CB -0.904 37.441 38.460 -0.191 0.000 1.182 415 Y HN 0.148 nan 8.280 nan 0.000 0.547 416 A N 1.071 123.669 122.820 -0.371 0.000 1.948 416 A HA -0.157 4.171 4.320 0.014 0.000 0.220 416 A C -0.395 176.868 177.584 -0.534 0.000 1.177 416 A CA 1.656 53.413 52.037 -0.467 0.000 0.636 416 A CB -1.335 17.341 19.000 -0.539 0.000 0.815 416 A HN 0.266 nan 8.150 nan 0.000 0.449 417 P HA 0.045 nan 4.420 nan 0.000 0.241 417 P C 0.470 177.453 177.300 -0.528 0.000 1.191 417 P CA 1.016 63.796 63.100 -0.533 0.000 0.771 417 P CB -0.643 30.750 31.700 -0.511 0.000 0.929 418 T N -2.127 112.112 114.554 -0.525 0.000 2.919 418 T HA 0.099 4.458 4.350 0.014 0.000 0.302 418 T C 1.221 175.490 174.700 -0.719 0.000 1.031 418 T CA -0.652 61.095 62.100 -0.588 0.000 1.127 418 T CB 0.590 68.869 68.868 -0.982 0.000 0.952 418 T HN -0.209 nan 8.240 nan 0.000 0.540 419 L N 2.590 123.311 121.223 -0.837 0.000 2.054 419 L HA -0.145 4.204 4.340 0.014 0.000 0.220 419 L C 2.300 178.847 176.870 -0.539 0.000 1.081 419 L CA 2.120 56.432 54.840 -0.880 0.000 0.780 419 L CB -1.062 40.444 42.059 -0.922 0.000 0.893 419 L HN 0.962 nan 8.230 nan 0.000 0.438 420 W N -1.553 119.523 121.300 -0.374 0.000 2.453 420 W HA 0.172 4.840 4.660 0.014 0.000 0.289 420 W C 2.041 178.408 176.519 -0.253 0.000 1.215 420 W CA 0.700 57.862 57.345 -0.305 0.000 1.297 420 W CB -1.345 27.974 29.460 -0.235 0.000 1.113 420 W HN 0.303 nan 8.180 nan 0.000 0.551 421 A N 2.081 124.464 122.820 -0.728 0.000 1.898 421 A HA -0.133 4.195 4.320 0.014 0.000 0.216 421 A C 2.244 179.662 177.584 -0.276 0.000 1.181 421 A CA 1.788 53.537 52.037 -0.479 0.000 0.620 421 A CB -0.777 17.785 19.000 -0.730 0.000 0.819 421 A HN 0.296 nan 8.150 nan 0.000 0.442 422 R N -0.933 119.318 120.500 -0.416 0.000 2.066 422 R HA 0.023 4.371 4.340 0.014 0.000 0.232 422 R C 2.205 178.287 176.300 -0.363 0.000 1.131 422 R CA 1.757 57.623 56.100 -0.390 0.000 0.955 422 R CB -0.352 29.586 30.300 -0.603 0.000 0.851 422 R HN 0.521 nan 8.270 nan 0.000 0.432 423 M N -0.401 118.868 119.600 -0.551 0.000 2.334 423 M HA 0.027 4.515 4.480 0.014 0.000 0.266 423 M C 1.814 178.043 176.300 -0.117 0.000 1.082 423 M CA 1.325 56.385 55.300 -0.400 0.000 1.141 423 M CB 0.181 32.473 32.600 -0.514 0.000 1.380 423 M HN 0.115 nan 8.290 nan 0.000 0.440 424 I N -1.091 119.260 120.570 -0.365 0.000 3.341 424 I HA -0.078 4.101 4.170 0.014 0.000 0.243 424 I C 1.923 177.838 176.117 -0.337 0.000 1.094 424 I CA 0.036 60.840 61.300 -0.826 0.000 1.507 424 I CB -0.262 37.211 38.000 -0.879 0.000 1.441 424 I HN 0.061 nan 8.210 nan 0.000 0.465 425 L N 0.606 121.816 121.223 -0.023 0.000 1.990 425 L HA -0.226 4.122 4.340 0.014 0.000 0.213 425 L C 2.546 179.687 176.870 0.452 0.000 1.072 425 L CA 2.204 57.231 54.840 0.313 0.000 0.755 425 L CB -0.854 41.441 42.059 0.394 0.000 0.889 425 L HN 0.239 nan 8.230 nan 0.000 0.432 426 M N -1.804 118.029 119.600 0.389 0.000 2.067 426 M HA -0.207 4.281 4.480 0.014 0.000 0.260 426 M C 2.139 178.914 176.300 0.792 0.000 1.069 426 M CA 2.177 57.835 55.300 0.596 0.000 1.117 426 M CB -0.698 32.076 32.600 0.289 0.000 1.334 426 M HN 0.239 nan 8.290 nan 0.000 0.407 427 T N -1.156 113.839 114.554 0.735 0.000 2.665 427 T HA -0.254 4.104 4.350 0.014 0.000 0.268 427 T C 1.643 176.674 174.700 0.551 0.000 1.035 427 T CA 2.075 64.632 62.100 0.762 0.000 1.151 427 T CB -0.609 68.759 68.868 0.833 0.000 0.862 427 T HN 0.461 nan 8.240 nan 0.000 0.438 428 H N 0.338 119.606 119.070 0.330 0.000 2.293 428 H HA -0.027 4.537 4.556 0.014 0.000 0.300 428 H C 1.824 177.054 175.328 -0.163 0.000 1.082 428 H CA 1.656 57.761 56.048 0.095 0.000 1.308 428 H CB -0.524 29.108 29.762 -0.217 0.000 1.375 428 H HN 0.354 nan 8.280 nan 0.000 0.495 429 F N -1.043 118.870 119.950 -0.063 0.000 2.206 429 F HA -0.005 4.530 4.527 0.014 0.000 0.298 429 F C 2.070 177.718 175.800 -0.253 0.000 1.090 429 F CA 0.639 58.384 58.000 -0.424 0.000 1.323 429 F CB -0.597 37.843 39.000 -0.934 0.000 1.028 429 F HN 0.140 nan 8.300 nan 0.000 0.492 430 F N -0.443 119.635 119.950 0.213 0.000 2.186 430 F HA -0.206 4.329 4.527 0.014 0.000 0.299 430 F C 2.780 178.621 175.800 0.068 0.000 1.090 430 F CA 1.543 59.664 58.000 0.201 0.000 1.307 430 F CB -0.973 38.232 39.000 0.342 0.000 1.019 430 F HN -0.067 nan 8.300 nan 0.000 0.489 431 S N 0.517 116.327 115.700 0.182 0.000 2.359 431 S HA -0.177 4.301 4.470 0.014 0.000 0.224 431 S C 2.169 176.744 174.600 -0.042 0.000 1.035 431 S CA 1.488 59.714 58.200 0.043 0.000 1.018 431 S CB -0.399 62.816 63.200 0.025 0.000 0.876 431 S HN 0.183 nan 8.310 nan 0.000 0.448 432 I N 1.223 121.698 120.570 -0.159 0.000 2.142 432 I HA -0.106 4.072 4.170 0.014 0.000 0.240 432 I C 2.363 178.445 176.117 -0.058 0.000 1.078 432 I CA 1.122 62.319 61.300 -0.171 0.000 1.343 432 I CB -1.578 36.243 38.000 -0.299 0.000 1.046 432 I HN 0.332 nan 8.210 nan 0.000 0.405 433 L N -0.046 121.156 121.223 -0.036 0.000 2.083 433 L HA -0.156 4.192 4.340 0.014 0.000 0.209 433 L C 2.455 179.351 176.870 0.044 0.000 1.083 433 L CA 1.329 56.175 54.840 0.011 0.000 0.752 433 L CB -1.087 40.957 42.059 -0.026 0.000 0.899 433 L HN 0.145 nan 8.230 nan 0.000 0.433 434 L N -0.693 120.570 121.223 0.066 0.000 1.976 434 L HA -0.180 4.168 4.340 0.014 0.000 0.209 434 L C 2.546 179.439 176.870 0.038 0.000 1.071 434 L CA 1.826 56.710 54.840 0.073 0.000 0.746 434 L CB -0.637 41.472 42.059 0.083 0.000 0.890 434 L HN 0.225 nan 8.230 nan 0.000 0.432 435 A N -1.419 121.410 122.820 0.016 0.000 2.032 435 A HA -0.260 4.068 4.320 0.014 0.000 0.221 435 A C 1.961 179.550 177.584 0.009 0.000 1.165 435 A CA 1.959 53.997 52.037 0.002 0.000 0.645 435 A CB -0.466 18.523 19.000 -0.018 0.000 0.807 435 A HN 0.700 nan 8.150 nan 0.000 0.453 436 Q N -1.283 118.528 119.800 0.019 0.000 2.179 436 Q HA 0.111 4.460 4.340 0.014 0.000 0.213 436 Q C -0.541 175.482 176.000 0.038 0.000 0.833 436 Q CA 0.051 55.871 55.803 0.029 0.000 0.990 436 Q CB 0.570 29.330 28.738 0.037 0.000 1.132 436 Q HN 0.602 nan 8.270 nan 0.000 0.493 437 E N -0.443 119.781 120.200 0.039 0.000 3.370 437 E HA -0.247 4.111 4.350 0.014 0.000 0.291 437 E C 0.282 176.913 176.600 0.053 0.000 0.916 437 E CA 0.787 57.214 56.400 0.044 0.000 0.981 437 E CB -1.243 28.479 29.700 0.037 0.000 1.498 437 E HN 0.490 nan 8.360 nan 0.000 0.452 438 Q N -0.091 119.744 119.800 0.058 0.000 2.322 438 Q HA 0.129 4.477 4.340 0.014 0.000 0.203 438 Q C 1.893 177.936 176.000 0.071 0.000 0.923 438 Q CA -0.060 55.782 55.803 0.066 0.000 0.949 438 Q CB 0.097 28.882 28.738 0.078 0.000 1.039 438 Q HN 0.223 nan 8.270 nan 0.000 0.496 439 L N 1.316 122.586 121.223 0.079 0.000 2.043 439 L HA -0.199 4.149 4.340 0.014 0.000 0.212 439 L C 1.855 178.784 176.870 0.099 0.000 1.075 439 L CA 1.909 56.809 54.840 0.101 0.000 0.752 439 L CB -0.335 41.807 42.059 0.139 0.000 0.891 439 L HN 0.270 nan 8.230 nan 0.000 0.432 440 E N -1.166 119.084 120.200 0.083 0.000 2.442 440 E HA -0.083 4.275 4.350 0.014 0.000 0.195 440 E C 0.685 177.324 176.600 0.065 0.000 1.030 440 E CA -0.182 56.263 56.400 0.075 0.000 0.869 440 E CB 0.146 29.883 29.700 0.062 0.000 0.857 440 E HN 0.106 nan 8.360 nan 0.000 0.505 441 K N 2.232 122.670 120.400 0.064 0.000 2.412 441 K HA 0.126 4.455 4.320 0.014 0.000 0.284 441 K C -0.541 176.096 176.600 0.061 0.000 1.046 441 K CA -0.029 56.293 56.287 0.057 0.000 0.999 441 K CB 0.557 33.091 32.500 0.057 0.000 0.941 441 K HN -0.032 nan 8.250 nan 0.000 0.474 442 A N 4.902 127.754 122.820 0.053 0.000 2.351 442 A HA 0.533 4.862 4.320 0.014 0.000 0.257 442 A C -0.694 176.915 177.584 0.042 0.000 1.087 442 A CA -0.394 51.673 52.037 0.050 0.000 0.798 442 A CB 0.125 19.156 19.000 0.051 0.000 1.033 442 A HN 0.720 nan 8.150 nan 0.000 0.488 443 L N 1.180 122.415 121.223 0.020 0.000 2.409 443 L HA 0.374 4.723 4.340 0.014 0.000 0.262 443 L C -1.055 175.793 176.870 -0.037 0.000 0.992 443 L CA -0.974 53.861 54.840 -0.010 0.000 0.817 443 L CB 2.299 44.325 42.059 -0.055 0.000 1.350 443 L HN 0.603 nan 8.230 nan 0.000 0.411 444 D N 1.456 121.840 120.400 -0.027 0.000 2.256 444 D HA 0.470 5.119 4.640 0.014 0.000 0.250 444 D C -0.463 175.776 176.300 -0.102 0.000 1.093 444 D CA 0.003 53.991 54.000 -0.020 0.000 0.882 444 D CB 1.795 42.614 40.800 0.031 0.000 1.185 444 D HN 0.605 nan 8.370 nan 0.000 0.437 445 C N 1.039 120.278 119.300 -0.100 0.000 3.285 445 C HA 0.788 5.257 4.460 0.014 0.000 0.320 445 C C -1.331 173.620 174.990 -0.065 0.000 1.411 445 C CA -0.860 58.078 59.018 -0.134 0.000 1.429 445 C CB 1.646 29.253 27.740 -0.222 0.000 1.812 445 C HN 0.678 nan 8.230 nan 0.000 0.454 446 Q N 1.186 120.952 119.800 -0.057 0.000 2.356 446 Q HA 0.809 5.158 4.340 0.014 0.000 0.270 446 Q C -1.818 174.172 176.000 -0.018 0.000 1.058 446 Q CA -0.518 55.276 55.803 -0.014 0.000 0.802 446 Q CB 1.940 30.659 28.738 -0.031 0.000 1.303 446 Q HN 0.651 nan 8.270 nan 0.000 0.444 447 I N 2.617 123.185 120.570 -0.002 0.000 2.474 447 I HA 0.237 4.415 4.170 0.014 0.000 0.294 447 I C -0.744 175.380 176.117 0.011 0.000 1.005 447 I CA -0.536 60.678 61.300 -0.144 0.000 1.113 447 I CB 0.971 38.623 38.000 -0.581 0.000 1.289 447 I HN 0.553 nan 8.210 nan 0.000 0.436 448 Y N 5.708 126.019 120.300 0.017 0.000 3.086 448 Y HA -0.207 4.351 4.550 0.014 0.000 0.214 448 Y C 1.572 177.404 175.900 -0.113 0.000 1.174 448 Y CA 1.015 59.093 58.100 -0.035 0.000 1.167 448 Y CB -1.879 36.542 38.460 -0.066 0.000 1.285 448 Y HN 0.956 nan 8.280 nan 0.000 0.562 449 G N -2.219 106.643 108.800 0.103 0.000 2.383 449 G HA2 -0.085 3.883 3.960 0.014 0.000 0.229 449 G HA3 -0.085 3.883 3.960 0.014 0.000 0.229 449 G C 0.542 175.455 174.900 0.021 0.000 1.089 449 G CA -0.010 45.122 45.100 0.053 0.000 0.640 449 G HN 1.487 nan 8.290 nan 0.000 0.510 450 A N 0.026 122.866 122.820 0.033 0.000 2.388 450 A HA 0.577 4.905 4.320 0.014 0.000 0.257 450 A C 0.777 178.121 177.584 -0.401 0.000 1.095 450 A CA 0.673 52.574 52.037 -0.227 0.000 0.791 450 A CB 0.599 19.453 19.000 -0.243 0.000 1.029 450 A HN 1.732 nan 8.150 nan 0.000 0.489 451 C N 3.005 122.002 119.300 -0.505 0.000 2.369 451 C HA 0.750 5.219 4.460 0.014 0.000 0.358 451 C C -0.954 173.611 174.990 -0.708 0.000 1.274 451 C CA -0.506 58.291 59.018 -0.369 0.000 1.935 451 C CB -1.381 26.307 27.740 -0.087 0.000 2.431 451 C HN 0.649 nan 8.230 nan 0.000 0.545 452 Y N 3.107 123.236 120.300 -0.285 0.000 2.425 452 Y HA 0.437 4.996 4.550 0.014 0.000 0.344 452 Y C 0.417 176.198 175.900 -0.198 0.000 0.969 452 Y CA -0.367 57.517 58.100 -0.359 0.000 1.052 452 Y CB 1.883 40.042 38.460 -0.502 0.000 1.215 452 Y HN 0.604 nan 8.280 nan 0.000 0.451 453 S N 3.988 119.683 115.700 -0.009 0.000 2.422 453 S HA 0.676 5.155 4.470 0.014 0.000 0.298 453 S C -0.778 173.862 174.600 0.067 0.000 1.118 453 S CA -0.314 57.916 58.200 0.051 0.000 1.083 453 S CB -0.285 62.970 63.200 0.092 0.000 0.971 453 S HN 0.521 nan 8.310 nan 0.000 0.478 454 I N 3.648 124.247 120.570 0.048 0.000 2.608 454 I HA 0.391 4.569 4.170 0.014 0.000 0.295 454 I C -0.152 175.996 176.117 0.052 0.000 1.049 454 I CA -0.644 60.697 61.300 0.069 0.000 1.063 454 I CB 2.218 40.253 38.000 0.058 0.000 1.248 454 I HN 0.512 nan 8.210 nan 0.000 0.424 455 E N 6.335 126.580 120.200 0.074 0.000 2.174 455 E HA 0.222 4.580 4.350 0.014 0.000 0.282 455 E C -1.806 174.855 176.600 0.102 0.000 0.992 455 E CA -1.616 54.831 56.400 0.078 0.000 0.803 455 E CB 1.510 31.257 29.700 0.078 0.000 1.090 455 E HN 0.298 nan 8.360 nan 0.000 0.396 456 P HA -0.189 nan 4.420 nan 0.000 0.216 456 P C 0.996 178.462 177.300 0.277 0.000 1.150 456 P CA 1.158 64.344 63.100 0.143 0.000 0.843 456 P CB 0.221 31.931 31.700 0.017 0.000 0.787 457 L N -0.901 120.461 121.223 0.231 0.000 2.362 457 L HA -0.124 4.224 4.340 0.014 0.000 0.219 457 L C 1.285 178.253 176.870 0.163 0.000 1.134 457 L CA 1.134 56.115 54.840 0.237 0.000 0.807 457 L CB -0.723 41.436 42.059 0.167 0.000 0.927 457 L HN -0.033 nan 8.230 nan 0.000 0.447 458 D N -0.591 119.890 120.400 0.135 0.000 2.340 458 D HA -0.034 4.615 4.640 0.014 0.000 0.220 458 D C 2.061 178.419 176.300 0.097 0.000 1.039 458 D CA 0.213 54.263 54.000 0.083 0.000 0.866 458 D CB 0.322 41.159 40.800 0.062 0.000 0.913 458 D HN 0.102 nan 8.370 nan 0.000 0.523 459 L N 1.149 122.478 121.223 0.176 0.000 2.081 459 L HA -0.119 4.229 4.340 0.014 0.000 0.212 459 L C -0.613 176.365 176.870 0.180 0.000 1.080 459 L CA 1.901 56.864 54.840 0.205 0.000 0.754 459 L CB -1.729 40.530 42.059 0.334 0.000 0.893 459 L HN 0.070 nan 8.230 nan 0.000 0.433 460 P HA -0.158 nan 4.420 nan 0.000 0.217 460 P C 1.488 178.828 177.300 0.067 0.000 1.150 460 P CA 1.130 64.271 63.100 0.070 0.000 0.832 460 P CB 0.065 31.609 31.700 -0.260 0.000 0.787 461 Q N -0.733 119.048 119.800 -0.033 0.000 2.083 461 Q HA -0.054 4.294 4.340 0.014 0.000 0.198 461 Q C 2.176 178.159 176.000 -0.028 0.000 0.969 461 Q CA 1.164 56.937 55.803 -0.050 0.000 0.838 461 Q CB -0.976 27.712 28.738 -0.082 0.000 0.900 461 Q HN 0.244 nan 8.270 nan 0.000 0.436 462 I N 0.126 120.680 120.570 -0.026 0.000 2.179 462 I HA -0.277 3.902 4.170 0.014 0.000 0.242 462 I C 2.007 178.128 176.117 0.007 0.000 1.088 462 I CA 1.192 62.442 61.300 -0.082 0.000 1.357 462 I CB -0.271 37.701 38.000 -0.047 0.000 1.051 462 I HN 0.174 nan 8.210 nan 0.000 0.409 463 I N 0.507 121.146 120.570 0.116 0.000 2.163 463 I HA -0.322 3.856 4.170 0.014 0.000 0.243 463 I C 2.629 178.788 176.117 0.070 0.000 1.085 463 I CA 1.550 62.930 61.300 0.133 0.000 1.347 463 I CB -0.405 37.641 38.000 0.076 0.000 1.044 463 I HN 0.297 nan 8.210 nan 0.000 0.408 464 E N 1.002 121.300 120.200 0.163 0.000 2.049 464 E HA -0.274 4.085 4.350 0.014 0.000 0.198 464 E C 2.419 179.029 176.600 0.017 0.000 1.007 464 E CA 1.396 57.881 56.400 0.141 0.000 0.809 464 E CB 0.069 29.878 29.700 0.181 0.000 0.749 464 E HN 0.270 nan 8.360 nan 0.000 0.450 465 R N 0.023 120.501 120.500 -0.037 0.000 2.081 465 R HA -0.081 4.267 4.340 0.014 0.000 0.235 465 R C 2.463 178.673 176.300 -0.149 0.000 1.131 465 R CA 0.952 56.993 56.100 -0.099 0.000 0.960 465 R CB -0.457 29.748 30.300 -0.159 0.000 0.856 465 R HN 0.375 nan 8.270 nan 0.000 0.436 466 L N -0.677 120.437 121.223 -0.182 0.000 2.341 466 L HA -0.022 4.327 4.340 0.014 0.000 0.214 466 L C 1.509 178.005 176.870 -0.624 0.000 1.115 466 L CA 0.924 55.525 54.840 -0.400 0.000 0.820 466 L CB -0.217 41.605 42.059 -0.395 0.000 0.944 466 L HN 0.278 nan 8.230 nan 0.000 0.452 467 H N -1.213 117.772 119.070 -0.141 0.000 3.734 467 H HA 0.283 4.847 4.556 0.014 0.000 0.253 467 H C 0.921 176.173 175.328 -0.126 0.000 1.072 467 H CA 0.732 56.693 56.048 -0.146 0.000 1.147 467 H CB 1.414 31.056 29.762 -0.199 0.000 1.495 467 H HN 0.229 nan 8.280 nan 0.000 0.588 468 G N 1.266 110.064 108.800 -0.002 0.000 2.707 468 G HA2 -0.226 3.743 3.960 0.014 0.000 0.686 468 G HA3 -0.226 3.743 3.960 0.014 0.000 0.686 468 G C 0.338 175.243 174.900 0.009 0.000 1.315 468 G CA -0.179 44.928 45.100 0.011 0.000 0.832 468 G HN 0.069 nan 8.290 nan 0.000 0.573 469 L N 1.241 122.531 121.223 0.112 0.000 2.083 469 L HA -0.013 4.335 4.340 0.014 0.000 0.209 469 L C 3.213 180.162 176.870 0.133 0.000 1.083 469 L CA 2.867 57.861 54.840 0.255 0.000 0.752 469 L CB -1.010 41.197 42.059 0.248 0.000 0.899 469 L HN 1.093 nan 8.230 nan 0.000 0.433 470 S N -0.501 115.223 115.700 0.039 0.000 2.414 470 S HA -0.387 4.091 4.470 0.014 0.000 0.241 470 S C 2.172 176.705 174.600 -0.112 0.000 1.079 470 S CA 1.741 59.930 58.200 -0.018 0.000 1.087 470 S CB -0.370 62.813 63.200 -0.028 0.000 0.927 470 S HN 0.524 nan 8.310 nan 0.000 0.456 471 A N -0.464 122.201 122.820 -0.259 0.000 2.076 471 A HA 0.030 4.358 4.320 0.014 0.000 0.220 471 A C 1.627 178.928 177.584 -0.472 0.000 1.160 471 A CA 1.532 53.289 52.037 -0.468 0.000 0.653 471 A CB -0.760 17.833 19.000 -0.679 0.000 0.801 471 A HN 0.665 nan 8.150 nan 0.000 0.455 472 F N -0.518 119.442 119.950 0.016 0.000 2.765 472 F HA 0.116 4.652 4.527 0.014 0.000 0.302 472 F C 2.066 177.901 175.800 0.059 0.000 1.111 472 F CA 1.148 59.181 58.000 0.055 0.000 1.359 472 F CB 0.025 39.092 39.000 0.111 0.000 1.097 472 F HN 0.290 nan 8.300 nan 0.000 0.577 473 T N -3.392 111.248 114.554 0.143 0.000 3.058 473 T HA 0.310 4.668 4.350 0.014 0.000 0.278 473 T C 0.385 175.155 174.700 0.116 0.000 0.974 473 T CA -0.077 62.104 62.100 0.135 0.000 0.893 473 T CB -0.474 68.466 68.868 0.120 0.000 1.138 473 T HN -0.076 nan 8.240 nan 0.000 0.529 474 L N 3.316 124.524 121.223 -0.025 0.000 2.485 474 L HA 0.435 4.783 4.340 0.014 0.000 0.275 474 L C 0.599 177.386 176.870 -0.137 0.000 1.207 474 L CA -0.031 54.685 54.840 -0.206 0.000 0.855 474 L CB 0.009 41.775 42.059 -0.489 0.000 1.114 474 L HN 0.648 nan 8.230 nan 0.000 0.485 475 H N -1.718 117.145 119.070 -0.345 0.000 2.933 475 H HA 0.400 4.965 4.556 0.014 0.000 0.310 475 H C -0.310 174.871 175.328 -0.244 0.000 1.351 475 H CA -0.843 55.075 56.048 -0.216 0.000 1.137 475 H CB 1.132 30.886 29.762 -0.014 0.000 1.853 475 H HN 0.402 nan 8.280 nan 0.000 0.539 476 S N -0.757 114.933 115.700 -0.016 0.000 3.697 476 S HA -0.233 4.245 4.470 0.014 0.000 0.388 476 S C -0.549 174.000 174.600 -0.084 0.000 0.941 476 S CA 0.417 58.632 58.200 0.025 0.000 1.247 476 S CB -2.562 60.690 63.200 0.087 0.000 0.904 476 S HN 0.532 nan 8.310 nan 0.000 0.518 477 Y N 1.906 122.202 120.300 -0.007 0.000 2.335 477 Y HA 0.286 4.845 4.550 0.014 0.000 0.348 477 Y C 1.487 177.396 175.900 0.014 0.000 1.280 477 Y CA 0.424 58.524 58.100 -0.001 0.000 1.504 477 Y CB 0.357 38.828 38.460 0.018 0.000 1.366 477 Y HN 0.531 nan 8.280 nan 0.000 0.621 478 S N 0.995 116.808 115.700 0.189 0.000 2.580 478 S HA 0.160 4.639 4.470 0.014 0.000 0.274 478 S C -2.088 172.573 174.600 0.102 0.000 1.329 478 S CA -1.161 57.097 58.200 0.097 0.000 1.036 478 S CB 1.310 64.541 63.200 0.052 0.000 0.919 478 S HN 0.412 nan 8.310 nan 0.000 0.515 479 P HA 0.019 nan 4.420 nan 0.000 0.216 479 P C 1.732 179.062 177.300 0.050 0.000 1.150 479 P CA 1.513 64.651 63.100 0.063 0.000 0.837 479 P CB -0.428 31.303 31.700 0.050 0.000 0.786 480 G N -0.057 108.767 108.800 0.041 0.000 2.432 480 G HA2 -0.275 3.694 3.960 0.014 0.000 0.219 480 G HA3 -0.275 3.694 3.960 0.014 0.000 0.219 480 G C 1.656 176.573 174.900 0.029 0.000 1.135 480 G CA 0.795 45.911 45.100 0.028 0.000 0.767 480 G HN 0.271 nan 8.290 nan 0.000 0.550 481 E N 0.638 120.869 120.200 0.051 0.000 2.072 481 E HA -0.017 4.341 4.350 0.014 0.000 0.190 481 E C 2.387 179.011 176.600 0.039 0.000 0.982 481 E CA 0.664 57.102 56.400 0.063 0.000 0.803 481 E CB -0.348 29.431 29.700 0.132 0.000 0.755 481 E HN 0.484 nan 8.360 nan 0.000 0.453 482 I N 0.707 121.302 120.570 0.043 0.000 2.252 482 I HA -0.259 3.919 4.170 0.014 0.000 0.245 482 I C 1.947 178.071 176.117 0.012 0.000 1.102 482 I CA 1.462 62.772 61.300 0.017 0.000 1.385 482 I CB -0.417 37.607 38.000 0.040 0.000 1.064 482 I HN 0.171 nan 8.210 nan 0.000 0.414 483 N N 0.260 118.972 118.700 0.020 0.000 2.223 483 N HA -0.204 4.544 4.740 0.014 0.000 0.185 483 N C 1.966 177.475 175.510 -0.001 0.000 1.016 483 N CA 0.667 53.724 53.050 0.013 0.000 0.863 483 N CB -0.126 38.371 38.487 0.017 0.000 0.983 483 N HN 0.298 nan 8.380 nan 0.000 0.429 484 R N 1.166 121.661 120.500 -0.008 0.000 2.062 484 R HA -0.052 4.296 4.340 0.014 0.000 0.231 484 R C 1.969 178.237 176.300 -0.053 0.000 1.136 484 R CA 1.015 57.096 56.100 -0.032 0.000 0.948 484 R CB -0.311 29.966 30.300 -0.039 0.000 0.845 484 R HN -0.017 nan 8.270 nan 0.000 0.430 485 V N 1.279 121.164 119.914 -0.049 0.000 2.332 485 V HA -0.251 3.878 4.120 0.014 0.000 0.248 485 V C 2.475 178.544 176.094 -0.041 0.000 1.055 485 V CA 2.020 64.280 62.300 -0.067 0.000 1.038 485 V CB -0.740 31.067 31.823 -0.027 0.000 0.651 485 V HN 0.589 nan 8.190 nan 0.000 0.450 486 A N -0.895 121.916 122.820 -0.015 0.000 1.898 486 A HA -0.209 4.119 4.320 0.014 0.000 0.216 486 A C 2.552 180.140 177.584 0.006 0.000 1.181 486 A CA 2.046 54.087 52.037 0.006 0.000 0.620 486 A CB -0.799 18.211 19.000 0.017 0.000 0.819 486 A HN 0.474 nan 8.150 nan 0.000 0.442 487 S N -1.066 114.632 115.700 -0.002 0.000 2.370 487 S HA -0.230 4.249 4.470 0.014 0.000 0.226 487 S C 2.087 176.684 174.600 -0.005 0.000 1.033 487 S CA 1.671 59.871 58.200 0.000 0.000 1.011 487 S CB -0.964 62.233 63.200 -0.006 0.000 0.852 487 S HN 0.758 nan 8.310 nan 0.000 0.457 488 C N 1.403 120.684 119.300 -0.032 0.000 2.429 488 C HA 0.021 4.489 4.460 0.014 0.000 0.277 488 C C 2.468 177.444 174.990 -0.023 0.000 1.262 488 C CA 0.967 59.956 59.018 -0.048 0.000 1.733 488 C CB -1.710 25.962 27.740 -0.113 0.000 2.010 488 C HN 0.687 nan 8.230 nan 0.000 0.483 489 L N 0.260 121.476 121.223 -0.012 0.000 2.056 489 L HA -0.072 4.276 4.340 0.014 0.000 0.207 489 L C 2.994 179.877 176.870 0.021 0.000 1.078 489 L CA 1.536 56.383 54.840 0.012 0.000 0.749 489 L CB -0.921 41.166 42.059 0.047 0.000 0.901 489 L HN 0.330 nan 8.230 nan 0.000 0.433 490 R N 0.427 120.948 120.500 0.035 0.000 2.094 490 R HA -0.201 4.148 4.340 0.014 0.000 0.239 490 R C 2.407 178.770 176.300 0.105 0.000 1.137 490 R CA 1.506 57.641 56.100 0.060 0.000 0.943 490 R CB -0.392 29.941 30.300 0.056 0.000 0.850 490 R HN 0.255 nan 8.270 nan 0.000 0.433 491 K N 1.079 121.530 120.400 0.085 0.000 2.015 491 K HA -0.180 4.148 4.320 0.014 0.000 0.216 491 K C 1.956 178.681 176.600 0.209 0.000 1.052 491 K CA 1.641 57.998 56.287 0.116 0.000 0.937 491 K CB -0.195 32.341 32.500 0.059 0.000 0.719 491 K HN 0.183 nan 8.250 nan 0.000 0.446 492 L N -0.420 120.867 121.223 0.106 0.000 2.492 492 L HA 0.040 4.388 4.340 0.014 0.000 0.223 492 L C 0.978 177.755 176.870 -0.155 0.000 1.132 492 L CA 0.548 55.434 54.840 0.078 0.000 0.850 492 L CB -0.037 42.038 42.059 0.025 0.000 0.966 492 L HN 0.613 nan 8.230 nan 0.000 0.454 493 G N 0.741 109.328 108.800 -0.355 0.000 2.225 493 G HA2 -0.228 3.740 3.960 0.014 0.000 0.264 493 G HA3 -0.228 3.740 3.960 0.014 0.000 0.264 493 G C -0.037 174.711 174.900 -0.253 0.000 1.060 493 G CA 0.026 44.708 45.100 -0.697 0.000 0.833 493 G HN 0.099 nan 8.290 nan 0.000 0.498 494 V N 0.975 120.844 119.914 -0.075 0.000 2.465 494 V HA 0.413 4.541 4.120 0.014 0.000 0.279 494 V C -1.226 174.945 176.094 0.129 0.000 1.045 494 V CA -1.558 60.786 62.300 0.074 0.000 0.938 494 V CB 1.568 33.461 31.823 0.117 0.000 0.986 494 V HN 0.181 nan 8.190 nan 0.000 0.467 495 P HA 0.102 nan 4.420 nan 0.000 0.266 495 P C -2.461 174.944 177.300 0.175 0.000 1.193 495 P CA -0.708 62.411 63.100 0.033 0.000 0.770 495 P CB -0.209 31.346 31.700 -0.241 0.000 0.836 496 P HA 0.030 nan 4.420 nan 0.000 0.271 496 P C 0.908 178.347 177.300 0.231 0.000 1.233 496 P CA 0.087 63.270 63.100 0.138 0.000 0.789 496 P CB 0.645 32.386 31.700 0.069 0.000 0.951 497 L N 0.180 121.534 121.223 0.219 0.000 2.127 497 L HA -0.180 4.168 4.340 0.014 0.000 0.211 497 L C 2.868 179.841 176.870 0.171 0.000 1.089 497 L CA 1.369 56.357 54.840 0.246 0.000 0.757 497 L CB -0.682 41.439 42.059 0.104 0.000 0.899 497 L HN 0.499 nan 8.230 nan 0.000 0.434 498 R N 0.245 120.778 120.500 0.055 0.000 2.091 498 R HA -0.178 4.170 4.340 0.014 0.000 0.238 498 R C 1.983 178.097 176.300 -0.311 0.000 1.136 498 R CA 2.239 58.279 56.100 -0.101 0.000 0.959 498 R CB -0.561 29.718 30.300 -0.034 0.000 0.856 498 R HN 0.286 nan 8.270 nan 0.000 0.437 499 T N -0.343 114.126 114.554 -0.141 0.000 2.821 499 T HA -0.130 4.228 4.350 0.014 0.000 0.267 499 T C 1.324 175.895 174.700 -0.215 0.000 1.046 499 T CA 1.568 63.551 62.100 -0.194 0.000 1.139 499 T CB -0.294 68.408 68.868 -0.276 0.000 0.871 499 T HN 0.474 nan 8.240 nan 0.000 0.454 500 W N 1.464 122.785 121.300 0.035 0.000 2.436 500 W HA 0.118 4.787 4.660 0.014 0.000 0.284 500 W C 2.665 179.329 176.519 0.241 0.000 1.225 500 W CA 0.155 57.586 57.345 0.143 0.000 1.271 500 W CB -0.151 29.400 29.460 0.152 0.000 1.114 500 W HN 0.104 nan 8.180 nan 0.000 0.559 501 R N -0.257 120.457 120.500 0.356 0.000 2.073 501 R HA -0.177 4.171 4.340 0.014 0.000 0.234 501 R C 2.094 178.493 176.300 0.164 0.000 1.134 501 R CA 1.820 58.117 56.100 0.328 0.000 0.952 501 R CB -0.568 29.855 30.300 0.204 0.000 0.850 501 R HN 0.179 nan 8.270 nan 0.000 0.433 502 H N 0.280 119.424 119.070 0.123 0.000 2.353 502 H HA -0.071 4.494 4.556 0.014 0.000 0.300 502 H C 2.164 177.497 175.328 0.008 0.000 1.090 502 H CA 1.596 57.663 56.048 0.032 0.000 1.327 502 H CB -0.226 29.534 29.762 -0.003 0.000 1.383 502 H HN 0.260 nan 8.280 nan 0.000 0.508 503 R N 0.316 120.899 120.500 0.137 0.000 2.075 503 R HA -0.006 4.343 4.340 0.014 0.000 0.232 503 R C 2.552 178.904 176.300 0.086 0.000 1.126 503 R CA 0.980 57.127 56.100 0.080 0.000 0.963 503 R CB -0.223 30.103 30.300 0.043 0.000 0.858 503 R HN 0.260 nan 8.270 nan 0.000 0.435 504 A N 1.425 124.346 122.820 0.168 0.000 1.877 504 A HA -0.185 4.143 4.320 0.014 0.000 0.216 504 A C 2.087 179.543 177.584 -0.213 0.000 1.186 504 A CA 1.261 53.311 52.037 0.022 0.000 0.620 504 A CB -0.416 18.671 19.000 0.145 0.000 0.822 504 A HN 0.216 nan 8.150 nan 0.000 0.443 505 R N -0.751 119.673 120.500 -0.126 0.000 2.103 505 R HA -0.134 4.214 4.340 0.014 0.000 0.242 505 R C 2.630 178.845 176.300 -0.141 0.000 1.142 505 R CA 1.580 57.597 56.100 -0.137 0.000 0.960 505 R CB -0.429 29.844 30.300 -0.045 0.000 0.858 505 R HN 0.557 nan 8.270 nan 0.000 0.439 506 S N 0.013 115.650 115.700 -0.104 0.000 2.345 506 S HA -0.078 4.400 4.470 0.014 0.000 0.219 506 S C 2.031 176.545 174.600 -0.143 0.000 1.031 506 S CA 1.060 59.202 58.200 -0.097 0.000 0.984 506 S CB -0.063 63.101 63.200 -0.060 0.000 0.874 506 S HN 0.104 nan 8.310 nan 0.000 0.451 507 V N 2.468 122.266 119.914 -0.193 0.000 2.332 507 V HA -0.171 3.957 4.120 0.014 0.000 0.248 507 V C 2.641 178.500 176.094 -0.392 0.000 1.055 507 V CA 2.229 64.368 62.300 -0.268 0.000 1.038 507 V CB -0.786 30.830 31.823 -0.345 0.000 0.651 507 V HN 0.453 nan 8.190 nan 0.000 0.450 508 R N 0.053 120.236 120.500 -0.528 0.000 2.083 508 R HA -0.209 4.140 4.340 0.014 0.000 0.237 508 R C 2.368 178.538 176.300 -0.217 0.000 1.137 508 R CA 1.789 57.629 56.100 -0.433 0.000 0.951 508 R CB -0.529 29.560 30.300 -0.351 0.000 0.851 508 R HN 0.494 nan 8.270 nan 0.000 0.434 509 A N 1.554 124.272 122.820 -0.171 0.000 1.859 509 A HA -0.246 4.082 4.320 0.014 0.000 0.217 509 A C 2.020 179.552 177.584 -0.087 0.000 1.198 509 A CA 2.069 54.042 52.037 -0.108 0.000 0.629 509 A CB -0.564 18.383 19.000 -0.089 0.000 0.830 509 A HN 0.398 nan 8.150 nan 0.000 0.446 510 K N -0.540 119.806 120.400 -0.090 0.000 2.152 510 K HA -0.103 4.225 4.320 0.014 0.000 0.206 510 K C 1.881 178.459 176.600 -0.036 0.000 1.048 510 K CA 1.412 57.667 56.287 -0.054 0.000 0.933 510 K CB -0.434 32.039 32.500 -0.045 0.000 0.721 510 K HN 0.505 nan 8.250 nan 0.000 0.447 511 L N 0.730 121.919 121.223 -0.057 0.000 2.027 511 L HA -0.165 4.184 4.340 0.014 0.000 0.206 511 L C 2.310 179.173 176.870 -0.012 0.000 1.074 511 L CA 1.015 55.843 54.840 -0.019 0.000 0.745 511 L CB -0.446 41.588 42.059 -0.042 0.000 0.898 511 L HN 0.136 nan 8.230 nan 0.000 0.433 512 L N -0.843 120.359 121.223 -0.034 0.000 2.079 512 L HA -0.209 4.139 4.340 0.014 0.000 0.210 512 L C 2.714 179.575 176.870 -0.015 0.000 1.081 512 L CA 1.097 55.923 54.840 -0.023 0.000 0.752 512 L CB -0.708 41.328 42.059 -0.038 0.000 0.896 512 L HN 0.236 nan 8.230 nan 0.000 0.433 513 S N -0.383 115.306 115.700 -0.019 0.000 2.387 513 S HA -0.267 4.211 4.470 0.014 0.000 0.230 513 S C 1.820 176.420 174.600 0.000 0.000 1.035 513 S CA 1.405 59.599 58.200 -0.012 0.000 1.014 513 S CB -0.297 62.894 63.200 -0.014 0.000 0.836 513 S HN 0.527 nan 8.310 nan 0.000 0.466 514 Q N 0.517 120.322 119.800 0.009 0.000 2.451 514 Q HA 0.259 4.607 4.340 0.014 0.000 0.206 514 Q C 1.351 177.365 176.000 0.022 0.000 0.947 514 Q CA 0.226 56.041 55.803 0.020 0.000 0.937 514 Q CB -0.056 28.703 28.738 0.035 0.000 1.025 514 Q HN 0.572 nan 8.270 nan 0.000 0.511 515 G N 0.415 109.225 108.800 0.017 0.000 2.641 515 G HA2 -0.239 3.729 3.960 0.014 0.000 0.254 515 G HA3 -0.239 3.729 3.960 0.014 0.000 0.254 515 G C 0.497 175.413 174.900 0.027 0.000 1.315 515 G CA -0.225 44.886 45.100 0.018 0.000 0.907 515 G HN 0.687 nan 8.290 nan 0.000 0.572 516 G N -0.944 107.871 108.800 0.025 0.000 2.602 516 G HA2 -0.278 3.690 3.960 0.014 0.000 0.306 516 G HA3 -0.278 3.690 3.960 0.014 0.000 0.306 516 G C 1.281 176.201 174.900 0.035 0.000 1.301 516 G CA 1.597 46.714 45.100 0.028 0.000 0.974 516 G HN 1.446 nan 8.290 nan 0.000 0.547 517 R N 0.207 120.731 120.500 0.041 0.000 2.120 517 R HA 0.004 4.353 4.340 0.014 0.000 0.234 517 R C 3.138 179.481 176.300 0.072 0.000 1.123 517 R CA 1.853 57.981 56.100 0.048 0.000 0.975 517 R CB -0.713 29.621 30.300 0.056 0.000 0.866 517 R HN 0.658 nan 8.270 nan 0.000 0.446 518 A N 1.594 124.465 122.820 0.086 0.000 1.902 518 A HA -0.082 4.246 4.320 0.014 0.000 0.217 518 A C 2.434 180.059 177.584 0.069 0.000 1.181 518 A CA 1.630 53.732 52.037 0.108 0.000 0.623 518 A CB -0.539 18.526 19.000 0.108 0.000 0.818 518 A HN 0.365 nan 8.150 nan 0.000 0.443 519 A N -0.928 121.920 122.820 0.047 0.000 1.972 519 A HA -0.088 4.240 4.320 0.014 0.000 0.219 519 A C 2.256 179.869 177.584 0.049 0.000 1.169 519 A CA 2.261 54.318 52.037 0.033 0.000 0.635 519 A CB -1.254 17.761 19.000 0.024 0.000 0.810 519 A HN 0.443 nan 8.150 nan 0.000 0.446 520 T N -0.623 113.965 114.554 0.055 0.000 2.720 520 T HA -0.211 4.147 4.350 0.014 0.000 0.268 520 T C 1.911 176.660 174.700 0.081 0.000 1.037 520 T CA 1.642 63.787 62.100 0.075 0.000 1.144 520 T CB -0.719 68.141 68.868 -0.013 0.000 0.864 520 T HN 0.611 nan 8.240 nan 0.000 0.444 521 C N 1.339 120.661 119.300 0.036 0.000 2.432 521 C HA 0.037 4.505 4.460 0.014 0.000 0.277 521 C C 3.117 178.142 174.990 0.059 0.000 1.249 521 C CA 0.418 59.427 59.018 -0.015 0.000 1.725 521 C CB -1.593 26.083 27.740 -0.106 0.000 2.028 521 C HN 0.726 nan 8.230 nan 0.000 0.477 522 G N 0.302 109.146 108.800 0.072 0.000 2.476 522 G HA2 -0.237 3.731 3.960 0.014 0.000 0.218 522 G HA3 -0.237 3.731 3.960 0.014 0.000 0.218 522 G C 1.781 176.734 174.900 0.090 0.000 1.164 522 G CA 0.770 45.929 45.100 0.098 0.000 0.768 522 G HN 0.595 nan 8.290 nan 0.000 0.560 523 R N -1.000 119.524 120.500 0.040 0.000 2.070 523 R HA -0.055 4.293 4.340 0.014 0.000 0.232 523 R C 2.448 178.669 176.300 -0.131 0.000 1.138 523 R CA 1.668 57.737 56.100 -0.053 0.000 0.936 523 R CB -0.510 29.751 30.300 -0.066 0.000 0.839 523 R HN 0.479 nan 8.270 nan 0.000 0.429 524 Y N 0.674 120.837 120.300 -0.229 0.000 2.231 524 Y HA -0.010 4.548 4.550 0.014 0.000 0.294 524 Y C 2.280 178.039 175.900 -0.234 0.000 1.120 524 Y CA 0.822 58.646 58.100 -0.460 0.000 1.141 524 Y CB -0.346 37.530 38.460 -0.974 0.000 1.022 524 Y HN -0.063 nan 8.280 nan 0.000 0.523 525 L N -1.796 119.420 121.223 -0.011 0.000 2.141 525 L HA -0.165 4.183 4.340 0.014 0.000 0.209 525 L C 0.874 177.589 176.870 -0.259 0.000 1.094 525 L CA 1.466 56.237 54.840 -0.113 0.000 0.763 525 L CB -0.437 41.342 42.059 -0.468 0.000 0.908 525 L HN 0.186 nan 8.230 nan 0.000 0.437 526 F N -1.271 118.677 119.950 -0.004 0.000 2.698 526 F HA 0.172 4.707 4.527 0.014 0.000 0.304 526 F C 1.644 177.160 175.800 -0.473 0.000 1.108 526 F CA -0.368 57.423 58.000 -0.349 0.000 1.263 526 F CB -0.450 38.350 39.000 -0.334 0.000 1.013 526 F HN -0.062 nan 8.300 nan 0.000 0.532 527 N N 1.133 119.790 118.700 -0.071 0.000 2.272 527 N HA -0.207 4.541 4.740 0.014 0.000 0.185 527 N C 1.972 177.468 175.510 -0.024 0.000 1.014 527 N CA 1.680 54.696 53.050 -0.057 0.000 0.870 527 N CB -0.205 38.274 38.487 -0.013 0.000 0.975 527 N HN 0.533 nan 8.380 nan 0.000 0.433 528 W N -0.362 120.983 121.300 0.076 0.000 2.465 528 W HA 0.121 4.789 4.660 0.014 0.000 0.268 528 W C 1.412 177.988 176.519 0.095 0.000 1.242 528 W CA 0.704 58.097 57.345 0.080 0.000 1.248 528 W CB -0.937 28.577 29.460 0.089 0.000 1.118 528 W HN 0.047 nan 8.180 nan 0.000 0.587 529 A N 1.619 124.062 122.820 -0.628 0.000 1.975 529 A HA 0.131 4.459 4.320 0.014 0.000 0.215 529 A C 1.264 178.731 177.584 -0.194 0.000 1.170 529 A CA 1.321 52.987 52.037 -0.618 0.000 0.656 529 A CB -0.945 17.482 19.000 -0.955 0.000 0.821 529 A HN 0.127 nan 8.150 nan 0.000 0.449 530 V N -1.992 117.830 119.914 -0.153 0.000 2.716 530 V HA 0.449 4.577 4.120 0.014 0.000 0.304 530 V C 1.190 177.266 176.094 -0.029 0.000 1.053 530 V CA -0.333 61.922 62.300 -0.076 0.000 0.984 530 V CB 1.377 33.149 31.823 -0.086 0.000 1.021 530 V HN 0.607 nan 8.190 nan 0.000 0.467 531 R N 1.598 122.089 120.500 -0.015 0.000 2.062 531 R HA 0.027 4.375 4.340 0.014 0.000 0.229 531 R C 0.768 177.056 176.300 -0.021 0.000 1.128 531 R CA 1.197 57.293 56.100 -0.006 0.000 0.960 531 R CB -0.864 29.436 30.300 0.001 0.000 0.855 531 R HN 0.644 nan 8.270 nan 0.000 0.432 532 T N 2.997 117.534 114.554 -0.029 0.000 3.176 532 T HA 0.175 4.534 4.350 0.014 0.000 0.301 532 T C -0.364 174.310 174.700 -0.044 0.000 1.115 532 T CA -0.166 61.914 62.100 -0.034 0.000 1.027 532 T CB 0.501 69.350 68.868 -0.032 0.000 1.063 532 T HN 0.161 nan 8.240 nan 0.000 0.669 533 K N 2.563 122.936 120.400 -0.045 0.000 2.258 533 K HA 0.332 4.661 4.320 0.014 0.000 0.264 533 K C 0.157 176.716 176.600 -0.067 0.000 1.007 533 K CA -0.402 55.852 56.287 -0.054 0.000 0.941 533 K CB 0.993 33.467 32.500 -0.044 0.000 0.966 533 K HN 0.423 nan 8.250 nan 0.000 0.480 534 L N 1.945 123.113 121.223 -0.092 0.000 2.379 534 L HA 0.214 4.562 4.340 0.014 0.000 0.269 534 L C 0.619 177.412 176.870 -0.127 0.000 1.084 534 L CA -0.823 53.950 54.840 -0.112 0.000 0.802 534 L CB 0.785 42.759 42.059 -0.142 0.000 1.175 534 L HN 0.338 nan 8.230 nan 0.000 0.448 535 K N 3.316 123.648 120.400 -0.112 0.000 2.339 535 K HA 0.379 4.707 4.320 0.014 0.000 0.286 535 K C -0.920 175.586 176.600 -0.156 0.000 1.050 535 K CA -0.002 56.226 56.287 -0.099 0.000 0.956 535 K CB 0.375 32.837 32.500 -0.063 0.000 0.990 535 K HN 0.440 nan 8.250 nan 0.000 0.475 536 L N 4.164 125.293 121.223 -0.157 0.000 2.305 536 L HA 0.369 4.717 4.340 0.014 0.000 0.284 536 L C 0.541 177.385 176.870 -0.042 0.000 1.013 536 L CA -0.658 54.033 54.840 -0.249 0.000 0.819 536 L CB 1.747 43.611 42.059 -0.325 0.000 1.227 536 L HN 0.691 nan 8.230 nan 0.000 0.417 537 T N 0.366 114.941 114.554 0.036 0.000 2.926 537 T HA 0.628 4.987 4.350 0.014 0.000 0.289 537 T C -2.741 172.077 174.700 0.197 0.000 1.054 537 T CA -2.448 59.715 62.100 0.106 0.000 1.015 537 T CB 1.759 70.665 68.868 0.064 0.000 1.167 537 T HN 0.137 nan 8.240 nan 0.000 0.526 538 P HA 0.206 nan 4.420 nan 0.000 0.265 538 P C -0.572 176.771 177.300 0.072 0.000 1.187 538 P CA -0.063 63.101 63.100 0.106 0.000 0.766 538 P CB 0.113 31.851 31.700 0.063 0.000 0.820 539 I N 5.836 126.406 120.570 -0.001 0.000 2.371 539 I HA 0.108 4.287 4.170 0.014 0.000 0.290 539 I C -1.172 174.918 176.117 -0.044 0.000 1.028 539 I CA -1.851 59.401 61.300 -0.079 0.000 1.345 539 I CB 1.105 38.965 38.000 -0.234 0.000 1.407 539 I HN 0.335 nan 8.210 nan 0.000 0.501 540 P HA -0.243 nan 4.420 nan 0.000 0.215 540 P C 1.341 178.621 177.300 -0.034 0.000 1.157 540 P CA 1.377 64.464 63.100 -0.022 0.000 0.874 540 P CB 0.189 31.880 31.700 -0.015 0.000 0.790 541 A N -0.778 122.014 122.820 -0.047 0.000 2.121 541 A HA 0.021 4.350 4.320 0.014 0.000 0.218 541 A C 2.216 179.763 177.584 -0.061 0.000 1.154 541 A CA 1.665 53.673 52.037 -0.049 0.000 0.679 541 A CB -1.296 17.674 19.000 -0.050 0.000 0.795 541 A HN 0.215 nan 8.150 nan 0.000 0.458 542 A N 0.038 122.816 122.820 -0.069 0.000 1.854 542 A HA -0.006 4.323 4.320 0.014 0.000 0.214 542 A C 2.422 179.968 177.584 -0.064 0.000 1.192 542 A CA 1.772 53.766 52.037 -0.072 0.000 0.611 542 A CB -0.976 17.987 19.000 -0.062 0.000 0.832 542 A HN 0.536 nan 8.150 nan 0.000 0.442 543 S N 0.039 115.713 115.700 -0.044 0.000 2.372 543 S HA -0.307 4.172 4.470 0.014 0.000 0.227 543 S C 2.059 176.633 174.600 -0.042 0.000 1.044 543 S CA 1.818 59.997 58.200 -0.035 0.000 1.050 543 S CB -0.475 62.712 63.200 -0.021 0.000 0.901 543 S HN 0.596 nan 8.310 nan 0.000 0.447 544 Q N 1.167 120.942 119.800 -0.042 0.000 1.942 544 Q HA 0.139 4.488 4.340 0.014 0.000 0.203 544 Q C 0.732 176.700 176.000 -0.053 0.000 0.987 544 Q CA 1.249 57.028 55.803 -0.040 0.000 0.844 544 Q CB -0.436 28.282 28.738 -0.033 0.000 0.911 544 Q HN 0.538 nan 8.270 nan 0.000 0.423 545 L N 0.368 121.551 121.223 -0.068 0.000 2.454 545 L HA 0.270 4.618 4.340 0.014 0.000 0.256 545 L C -0.274 176.523 176.870 -0.122 0.000 1.136 545 L CA -0.514 54.279 54.840 -0.078 0.000 0.804 545 L CB 0.861 42.881 42.059 -0.065 0.000 1.181 545 L HN 0.249 nan 8.230 nan 0.000 0.469 546 D N 0.586 120.915 120.400 -0.118 0.000 2.349 546 D HA 0.438 5.086 4.640 0.014 0.000 0.232 546 D C -0.666 175.527 176.300 -0.178 0.000 1.071 546 D CA -0.333 53.599 54.000 -0.114 0.000 0.832 546 D CB 0.919 41.688 40.800 -0.052 0.000 1.086 546 D HN 0.267 nan 8.370 nan 0.000 0.504 547 L N 3.464 124.544 121.223 -0.239 0.000 3.186 547 L HA 0.242 4.591 4.340 0.014 0.000 0.292 547 L C 1.472 178.306 176.870 -0.060 0.000 1.303 547 L CA -0.266 54.335 54.840 -0.397 0.000 0.940 547 L CB 0.525 42.065 42.059 -0.865 0.000 1.358 547 L HN 0.371 nan 8.230 nan 0.000 0.581 548 S N -0.038 115.667 115.700 0.008 0.000 2.383 548 S HA -0.142 4.337 4.470 0.014 0.000 0.229 548 S C 1.804 176.448 174.600 0.074 0.000 1.030 548 S CA 1.419 59.642 58.200 0.039 0.000 1.002 548 S CB -0.282 62.933 63.200 0.026 0.000 0.829 548 S HN 0.594 nan 8.310 nan 0.000 0.467 549 G N -1.203 107.642 108.800 0.075 0.000 3.284 549 G HA2 0.224 4.192 3.960 0.014 0.000 0.236 549 G HA3 0.224 4.192 3.960 0.014 0.000 0.236 549 G C 0.456 175.351 174.900 -0.008 0.000 1.158 549 G CA -0.471 44.583 45.100 -0.076 0.000 0.774 549 G HN 0.408 nan 8.290 nan 0.000 0.545 550 W N 0.207 121.370 121.300 -0.228 0.000 2.480 550 W HA 0.375 5.044 4.660 0.015 0.000 0.299 550 W C 0.342 176.424 176.519 -0.729 0.000 1.187 550 W CA 0.353 57.372 57.345 -0.544 0.000 1.347 550 W CB 0.045 29.069 29.460 -0.727 0.000 1.121 550 W HN 0.074 nan 8.180 nan 0.000 0.533 551 F N -0.379 119.718 119.950 0.246 0.000 2.584 551 F HA 0.300 4.836 4.527 0.014 0.000 0.328 551 F C 0.426 176.339 175.800 0.188 0.000 1.407 551 F CA -0.423 57.713 58.000 0.226 0.000 1.145 551 F CB 0.011 39.107 39.000 0.161 0.000 1.440 551 F HN -0.386 nan 8.300 nan 0.000 0.580 552 V N -0.135 119.948 119.914 0.282 0.000 2.996 552 V HA 0.625 4.753 4.120 0.014 0.000 0.235 552 V C 0.819 177.033 176.094 0.200 0.000 1.205 552 V CA 0.518 62.939 62.300 0.202 0.000 1.225 552 V CB 0.451 32.370 31.823 0.161 0.000 0.995 552 V HN 0.390 nan 8.190 nan 0.000 0.484 553 A N -0.464 122.417 122.820 0.102 0.000 2.609 553 A HA 0.766 5.094 4.320 0.014 0.000 0.291 553 A C -0.189 177.018 177.584 -0.628 0.000 1.096 553 A CA 0.084 52.040 52.037 -0.135 0.000 0.684 553 A CB 1.014 19.769 19.000 -0.408 0.000 1.282 553 A HN 0.413 nan 8.150 nan 0.000 0.412 554 G N -1.170 107.010 108.800 -1.035 0.000 2.444 554 G HA2 0.503 4.471 3.960 0.014 0.000 0.268 554 G HA3 0.503 4.471 3.960 0.014 0.000 0.268 554 G C -0.688 173.601 174.900 -1.018 0.000 1.203 554 G CA 0.069 44.174 45.100 -1.658 0.000 0.835 554 G HN 0.617 nan 8.290 nan 0.000 0.543 555 Y N 0.241 120.331 120.300 -0.349 0.000 2.830 555 Y HA 0.186 4.745 4.550 0.014 0.000 0.255 555 Y C 1.291 177.122 175.900 -0.115 0.000 1.130 555 Y CA -0.750 57.252 58.100 -0.163 0.000 1.217 555 Y CB 0.043 38.439 38.460 -0.107 0.000 1.296 555 Y HN 0.550 nan 8.280 nan 0.000 0.571 556 S N -0.095 115.597 115.700 -0.013 0.000 2.549 556 S HA 0.406 4.885 4.470 0.014 0.000 0.286 556 S C 1.526 176.156 174.600 0.050 0.000 1.314 556 S CA 0.465 58.680 58.200 0.026 0.000 1.062 556 S CB 1.030 64.247 63.200 0.029 0.000 0.865 556 S HN 0.883 nan 8.310 nan 0.000 0.498 557 G N 2.348 111.179 108.800 0.051 0.000 2.234 557 G HA2 -0.224 3.744 3.960 0.014 0.000 0.260 557 G HA3 -0.224 3.744 3.960 0.014 0.000 0.260 557 G C 0.822 175.762 174.900 0.067 0.000 0.987 557 G CA 0.226 45.366 45.100 0.067 0.000 0.625 557 G HN 1.369 nan 8.290 nan 0.000 0.532 558 G N -0.328 108.513 108.800 0.067 0.000 2.939 558 G HA2 0.392 4.360 3.960 0.014 0.000 0.210 558 G HA3 0.392 4.360 3.960 0.014 0.000 0.210 558 G C 0.466 175.378 174.900 0.019 0.000 1.160 558 G CA 1.210 46.359 45.100 0.080 0.000 0.770 558 G HN 1.195 nan 8.290 nan 0.000 0.543 559 D N -0.727 119.654 120.400 -0.032 0.000 2.767 559 D HA -0.141 4.507 4.640 0.014 0.000 0.239 559 D C -0.322 175.891 176.300 -0.145 0.000 1.103 559 D CA 0.223 54.173 54.000 -0.083 0.000 0.710 559 D CB -1.174 39.590 40.800 -0.059 0.000 1.084 559 D HN 0.083 nan 8.370 nan 0.000 0.435 560 I N 1.415 121.859 120.570 -0.210 0.000 2.377 560 I HA 0.388 4.567 4.170 0.014 0.000 0.293 560 I C -0.130 175.733 176.117 -0.422 0.000 0.987 560 I CA -0.763 60.298 61.300 -0.397 0.000 1.185 560 I CB 1.148 38.763 38.000 -0.643 0.000 1.341 560 I HN 0.117 nan 8.210 nan 0.000 0.455 561 Y N 5.826 125.762 120.300 -0.606 0.000 2.338 561 Y HA 0.431 4.989 4.550 0.014 0.000 0.333 561 Y C -0.647 174.876 175.900 -0.629 0.000 0.968 561 Y CA -0.586 57.181 58.100 -0.556 0.000 1.123 561 Y CB 0.969 39.210 38.460 -0.364 0.000 1.165 561 Y HN 0.454 nan 8.280 nan 0.000 0.452 562 H N 4.701 123.178 119.070 -0.988 0.000 2.685 562 H HA 0.276 4.841 4.556 0.014 0.000 0.286 562 H C 0.240 175.076 175.328 -0.820 0.000 1.102 562 H CA -0.157 55.444 56.048 -0.745 0.000 1.254 562 H CB 1.013 30.385 29.762 -0.649 0.000 1.397 562 H HN 0.784 nan 8.280 nan 0.000 0.473 563 S N 0.000 115.401 115.700 -0.498 0.000 2.498 563 S HA 0.000 4.478 4.470 0.014 0.000 0.327 563 S CA 0.000 57.983 58.200 -0.361 0.000 1.107 563 S CB 0.000 63.202 63.200 0.004 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517