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 3gyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.569 174.600 -0.052 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 2 M N 3.051 122.613 119.600 -0.063 0.000 2.217 2 M HA 0.278 4.759 4.480 0.000 0.000 0.354 2 M C 1.880 178.072 176.300 -0.180 0.000 1.225 2 M CA 0.010 55.258 55.300 -0.086 0.000 1.137 2 M CB 0.704 33.269 32.600 -0.059 0.000 1.576 2 M HN 1.044 nan 8.290 nan 0.000 0.461 3 S N 2.934 118.470 115.700 -0.273 0.000 2.382 3 S HA -0.088 4.382 4.470 0.000 0.000 0.228 3 S C 0.164 174.369 174.600 -0.659 0.000 1.027 3 S CA 0.963 58.889 58.200 -0.457 0.000 0.991 3 S CB -0.176 62.679 63.200 -0.574 0.000 0.823 3 S HN 0.643 nan 8.310 nan 0.000 0.469 4 Y N -0.042 120.060 120.300 -0.330 0.000 2.553 4 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 4 Y C -0.144 175.395 175.900 -0.602 0.000 1.019 4 Y CA -0.987 56.764 58.100 -0.582 0.000 1.032 4 Y CB 2.128 40.027 38.460 -0.935 0.000 1.284 4 Y HN -0.140 nan 8.280 nan 0.000 0.466 5 T N 1.543 115.807 114.554 -0.483 0.000 2.841 5 T HA 0.427 4.777 4.350 0.000 0.000 0.283 5 T C -1.393 173.039 174.700 -0.446 0.000 1.000 5 T CA -0.775 61.118 62.100 -0.346 0.000 0.977 5 T CB 0.620 69.417 68.868 -0.118 0.000 0.979 5 T HN 0.459 nan 8.240 nan 0.000 0.446 6 W N 1.089 122.446 121.300 0.095 0.000 2.666 6 W HA 0.394 5.054 4.660 0.000 0.000 0.334 6 W C 1.493 178.043 176.519 0.051 0.000 1.051 6 W CA -0.977 56.408 57.345 0.068 0.000 1.224 6 W CB 1.216 30.700 29.460 0.040 0.000 1.405 6 W HN 0.783 nan 8.180 nan 0.000 0.513 7 T N -2.051 112.683 114.554 0.300 0.000 3.035 7 T HA 0.278 4.629 4.350 0.000 0.000 0.259 7 T C 1.495 176.281 174.700 0.144 0.000 1.078 7 T CA 1.018 63.222 62.100 0.174 0.000 1.132 7 T CB -0.025 68.923 68.868 0.133 0.000 0.900 7 T HN 1.153 nan 8.240 nan 0.000 0.480 8 G N 1.310 110.204 108.800 0.156 0.000 2.278 8 G HA2 0.019 3.980 3.960 0.000 0.000 0.210 8 G HA3 0.019 3.980 3.960 0.000 0.000 0.210 8 G C 0.394 175.318 174.900 0.040 0.000 1.000 8 G CA -0.144 45.001 45.100 0.075 0.000 0.635 8 G HN 1.135 nan 8.290 nan 0.000 0.495 9 A N 1.096 123.953 122.820 0.062 0.000 2.498 9 A HA 0.600 4.920 4.320 0.000 0.000 0.239 9 A C 0.793 178.384 177.584 0.011 0.000 1.068 9 A CA 0.308 52.368 52.037 0.039 0.000 0.766 9 A CB 0.126 19.159 19.000 0.054 0.000 1.003 9 A HN 0.904 nan 8.150 nan 0.000 0.497 10 L N 2.069 123.286 121.223 -0.011 0.000 2.418 10 L HA 0.268 4.608 4.340 0.000 0.000 0.265 10 L C 0.106 176.956 176.870 -0.034 0.000 1.143 10 L CA -0.309 54.505 54.840 -0.043 0.000 0.809 10 L CB 0.705 42.742 42.059 -0.036 0.000 1.124 10 L HN 0.564 nan 8.230 nan 0.000 0.456 11 I N 1.712 122.243 120.570 -0.066 0.000 2.436 11 I HA 0.072 4.242 4.170 0.000 0.000 0.289 11 I C 0.478 176.586 176.117 -0.016 0.000 1.083 11 I CA 0.066 61.343 61.300 -0.038 0.000 1.372 11 I CB 0.665 38.624 38.000 -0.067 0.000 1.408 11 I HN 0.643 nan 8.210 nan 0.000 0.516 12 T N 5.061 119.618 114.554 0.005 0.000 2.895 12 T HA 0.600 4.950 4.350 0.000 0.000 0.283 12 T C -2.483 172.233 174.700 0.027 0.000 1.014 12 T CA -2.058 60.049 62.100 0.012 0.000 1.037 12 T CB 1.816 70.691 68.868 0.011 0.000 1.006 12 T HN 0.259 nan 8.240 nan 0.000 0.468 13 P HA 0.356 nan 4.420 nan 0.000 0.278 13 P C 0.233 177.556 177.300 0.038 0.000 1.258 13 P CA -0.707 62.416 63.100 0.039 0.000 0.811 13 P CB 1.061 32.784 31.700 0.038 0.000 1.063 14 C N 0.811 120.138 119.300 0.045 0.000 2.544 14 C HA 0.315 4.776 4.460 0.000 0.000 0.280 14 C C 1.562 176.572 174.990 0.034 0.000 1.295 14 C CA 1.221 60.263 59.018 0.039 0.000 1.702 14 C CB -0.885 26.881 27.740 0.044 0.000 2.090 14 C HN 0.671 nan 8.230 nan 0.000 0.493 15 A N -0.243 122.600 122.820 0.039 0.000 2.344 15 A HA 0.768 5.089 4.320 0.000 0.000 0.307 15 A C -0.224 177.388 177.584 0.046 0.000 1.151 15 A CA 0.119 52.180 52.037 0.040 0.000 0.842 15 A CB 0.052 19.078 19.000 0.043 0.000 1.350 15 A HN 0.614 nan 8.150 nan 0.000 0.459 16 A N 0.010 122.858 122.820 0.047 0.000 2.561 16 A HA 0.437 4.757 4.320 0.000 0.000 0.234 16 A C 0.024 177.652 177.584 0.073 0.000 1.055 16 A CA 0.483 52.553 52.037 0.055 0.000 0.756 16 A CB -0.315 18.716 19.000 0.051 0.000 0.986 16 A HN 0.693 nan 8.150 nan 0.000 0.505 17 E N 1.068 121.317 120.200 0.081 0.000 2.187 17 E HA 0.333 4.683 4.350 0.000 0.000 0.268 17 E C -0.988 175.697 176.600 0.141 0.000 0.896 17 E CA -0.434 56.029 56.400 0.106 0.000 0.766 17 E CB 1.659 31.411 29.700 0.086 0.000 1.142 17 E HN 0.739 nan 8.360 nan 0.000 0.408 18 E N 1.127 121.455 120.200 0.213 0.000 2.227 18 E HA 0.104 4.455 4.350 0.000 0.000 0.282 18 E C 0.234 177.060 176.600 0.377 0.000 1.015 18 E CA -0.139 56.431 56.400 0.283 0.000 0.823 18 E CB 1.208 31.116 29.700 0.347 0.000 1.081 18 E HN 0.546 nan 8.360 nan 0.000 0.396 19 S N 2.646 118.533 115.700 0.311 0.000 2.497 19 S HA 0.101 4.571 4.470 0.000 0.000 0.221 19 S C 0.713 175.570 174.600 0.429 0.000 1.037 19 S CA -0.119 58.282 58.200 0.336 0.000 0.920 19 S CB 0.394 63.729 63.200 0.226 0.000 0.800 19 S HN 0.184 nan 8.310 nan 0.000 0.505 20 K N 1.629 122.217 120.400 0.313 0.000 2.144 20 K HA 0.347 4.667 4.320 0.000 0.000 0.270 20 K C -0.613 176.041 176.600 0.091 0.000 1.005 20 K CA -0.739 55.682 56.287 0.223 0.000 0.932 20 K CB 1.451 34.016 32.500 0.108 0.000 1.021 20 K HN 0.271 nan 8.250 nan 0.000 0.462 21 L N 4.940 126.196 121.223 0.055 0.000 2.534 21 L HA 0.080 4.420 4.340 0.000 0.000 0.271 21 L C -2.275 174.334 176.870 -0.435 0.000 1.178 21 L CA -0.771 53.913 54.840 -0.261 0.000 0.907 21 L CB -0.077 41.974 42.059 -0.013 0.000 1.164 21 L HN 0.359 nan 8.230 nan 0.000 0.482 22 P HA 0.212 nan 4.420 nan 0.000 0.271 22 P C -1.011 176.054 177.300 -0.392 0.000 1.216 22 P CA -0.016 62.782 63.100 -0.503 0.000 0.776 22 P CB 0.563 31.903 31.700 -0.599 0.000 0.881 23 I N 3.039 123.436 120.570 -0.289 0.000 2.465 23 I HA 0.350 4.521 4.170 0.000 0.000 0.291 23 I C 0.399 176.404 176.117 -0.186 0.000 1.014 23 I CA -0.643 60.491 61.300 -0.277 0.000 1.093 23 I CB 1.515 39.336 38.000 -0.298 0.000 1.267 23 I HN 0.476 nan 8.210 nan 0.000 0.431 24 N N 4.473 123.078 118.700 -0.159 0.000 3.294 24 N HA 0.452 5.192 4.740 0.000 0.000 0.355 24 N C 0.453 175.916 175.510 -0.078 0.000 1.497 24 N CA -0.432 52.554 53.050 -0.106 0.000 0.707 24 N CB 0.529 38.957 38.487 -0.098 0.000 1.732 24 N HN 0.383 nan 8.380 nan 0.000 0.640 25 A N -0.693 122.093 122.820 -0.057 0.000 2.168 25 A HA 0.171 4.491 4.320 0.000 0.000 0.215 25 A C 1.704 179.268 177.584 -0.034 0.000 1.152 25 A CA 0.687 52.700 52.037 -0.040 0.000 0.716 25 A CB -0.904 18.075 19.000 -0.034 0.000 0.794 25 A HN 0.532 nan 8.150 nan 0.000 0.465 26 L N -1.272 119.927 121.223 -0.040 0.000 2.554 26 L HA 0.048 4.389 4.340 0.000 0.000 0.225 26 L C 2.358 179.248 176.870 0.033 0.000 1.104 26 L CA 0.417 55.248 54.840 -0.015 0.000 0.866 26 L CB -0.165 41.861 42.059 -0.054 0.000 1.047 26 L HN 0.201 nan 8.230 nan 0.000 0.468 27 S N 0.632 116.327 115.700 -0.009 0.000 2.348 27 S HA -0.144 4.327 4.470 0.000 0.000 0.221 27 S C 1.740 176.387 174.600 0.079 0.000 1.033 27 S CA 1.409 59.605 58.200 -0.008 0.000 1.010 27 S CB -0.265 62.844 63.200 -0.152 0.000 0.891 27 S HN 0.455 nan 8.310 nan 0.000 0.442 28 N N 1.630 120.389 118.700 0.098 0.000 2.272 28 N HA -0.080 4.660 4.740 0.000 0.000 0.185 28 N C 1.923 177.455 175.510 0.036 0.000 1.014 28 N CA 1.353 54.471 53.050 0.114 0.000 0.870 28 N CB -0.521 38.012 38.487 0.077 0.000 0.975 28 N HN 0.583 nan 8.380 nan 0.000 0.433 29 S N -0.104 115.612 115.700 0.026 0.000 2.419 29 S HA -0.077 4.393 4.470 0.000 0.000 0.233 29 S C 1.844 176.450 174.600 0.009 0.000 1.016 29 S CA 0.541 58.733 58.200 -0.013 0.000 0.974 29 S CB -0.212 62.998 63.200 0.015 0.000 0.786 29 S HN 0.219 nan 8.310 nan 0.000 0.492 30 L N 0.003 121.251 121.223 0.041 0.000 2.221 30 L HA 0.590 4.931 4.340 0.000 0.000 0.202 30 L C 0.198 177.117 176.870 0.082 0.000 1.074 30 L CA 0.873 55.729 54.840 0.028 0.000 0.795 30 L CB 0.129 41.994 42.059 -0.324 0.000 0.960 30 L HN 0.536 nan 8.230 nan 0.000 0.458 31 L N -1.408 119.851 121.223 0.059 0.000 2.565 31 L HA 0.401 4.741 4.340 0.000 0.000 0.261 31 L C 0.261 177.133 176.870 0.003 0.000 0.932 31 L CA -0.540 54.326 54.840 0.043 0.000 0.878 31 L CB 1.293 43.411 42.059 0.100 0.000 1.333 31 L HN -0.166 nan 8.230 nan 0.000 0.409 32 R N 1.033 121.398 120.500 -0.224 0.000 2.175 32 R HA 0.192 4.532 4.340 0.000 0.000 0.202 32 R C 0.011 175.965 176.300 -0.578 0.000 1.018 32 R CA 0.509 56.347 56.100 -0.436 0.000 1.029 32 R CB -0.002 30.055 30.300 -0.406 0.000 0.959 32 R HN 0.673 nan 8.270 nan 0.000 0.480 33 H N 0.484 119.429 119.070 -0.208 0.000 2.855 33 H HA 0.123 4.679 4.556 0.000 0.000 0.238 33 H C 0.607 175.922 175.328 -0.023 0.000 1.847 33 H CA -0.183 55.786 56.048 -0.132 0.000 1.368 33 H CB -0.089 29.652 29.762 -0.036 0.000 1.758 33 H HN 0.319 nan 8.280 nan 0.000 0.546 34 H N 0.807 119.962 119.070 0.141 0.000 2.421 34 H HA -0.157 4.399 4.556 0.000 0.000 0.298 34 H C 2.002 177.403 175.328 0.123 0.000 1.087 34 H CA 0.933 57.043 56.048 0.103 0.000 1.330 34 H CB 0.333 30.130 29.762 0.058 0.000 1.388 34 H HN 0.640 nan 8.280 nan 0.000 0.526 35 N N 0.897 119.725 118.700 0.214 0.000 2.550 35 N HA -0.111 4.629 4.740 0.000 0.000 0.186 35 N C 1.246 176.856 175.510 0.168 0.000 1.110 35 N CA 0.702 53.850 53.050 0.163 0.000 0.912 35 N CB 0.004 38.552 38.487 0.101 0.000 0.968 35 N HN 0.337 nan 8.380 nan 0.000 0.448 36 M N 0.446 120.158 119.600 0.188 0.000 2.506 36 M HA 0.160 4.640 4.480 0.000 0.000 0.260 36 M C 0.201 176.672 176.300 0.286 0.000 1.104 36 M CA 0.196 55.615 55.300 0.198 0.000 1.112 36 M CB 0.028 32.731 32.600 0.170 0.000 1.401 36 M HN -0.124 nan 8.290 nan 0.000 0.473 37 V N 1.577 121.668 119.914 0.296 0.000 2.439 37 V HA 0.309 4.429 4.120 0.000 0.000 0.282 37 V C -0.666 175.687 176.094 0.433 0.000 1.039 37 V CA -0.716 61.775 62.300 0.318 0.000 0.913 37 V CB 0.852 32.838 31.823 0.271 0.000 0.983 37 V HN 0.396 nan 8.190 nan 0.000 0.460 38 Y N 2.491 122.945 120.300 0.258 0.000 2.597 38 Y HA 0.904 5.454 4.550 0.000 0.000 0.340 38 Y C -0.460 175.528 175.900 0.147 0.000 1.097 38 Y CA -1.520 56.739 58.100 0.264 0.000 1.037 38 Y CB 1.512 40.089 38.460 0.195 0.000 1.305 38 Y HN 0.691 nan 8.280 nan 0.000 0.463 39 A N 1.658 124.551 122.820 0.120 0.000 2.330 39 A HA 0.657 4.978 4.320 0.000 0.000 0.327 39 A C -0.028 177.626 177.584 0.117 0.000 1.155 39 A CA -0.356 51.555 52.037 -0.210 0.000 0.803 39 A CB 0.360 18.991 19.000 -0.615 0.000 1.208 39 A HN 1.099 nan 8.150 nan 0.000 0.477 40 T N 0.228 114.842 114.554 0.099 0.000 2.918 40 T HA 0.536 4.886 4.350 0.000 0.000 0.302 40 T C 0.364 175.118 174.700 0.090 0.000 1.045 40 T CA 0.422 62.634 62.100 0.186 0.000 1.114 40 T CB 0.615 69.614 68.868 0.217 0.000 0.965 40 T HN 1.440 nan 8.240 nan 0.000 0.540 41 T N -1.665 112.948 114.554 0.098 0.000 2.865 41 T HA 0.483 4.833 4.350 0.000 0.000 0.294 41 T C 1.372 176.103 174.700 0.051 0.000 1.119 41 T CA -0.253 61.888 62.100 0.068 0.000 1.007 41 T CB 1.352 70.267 68.868 0.079 0.000 1.225 41 T HN 0.798 nan 8.240 nan 0.000 0.515 42 S N 0.220 115.943 115.700 0.038 0.000 2.465 42 S HA -0.129 4.341 4.470 0.000 0.000 0.241 42 S C 1.784 176.386 174.600 0.004 0.000 1.000 42 S CA 0.540 58.752 58.200 0.019 0.000 0.964 42 S CB -0.573 62.638 63.200 0.019 0.000 0.763 42 S HN 0.668 nan 8.310 nan 0.000 0.512 43 R N 1.775 122.285 120.500 0.016 0.000 2.285 43 R HA 0.112 4.452 4.340 0.000 0.000 0.213 43 R C 2.207 178.505 176.300 -0.004 0.000 1.068 43 R CA 1.053 57.157 56.100 0.007 0.000 1.004 43 R CB -0.448 29.864 30.300 0.021 0.000 0.873 43 R HN 0.719 nan 8.270 nan 0.000 0.467 44 S N -2.035 113.667 115.700 0.003 0.000 2.554 44 S HA 0.293 4.763 4.470 0.000 0.000 0.226 44 S C 1.699 176.281 174.600 -0.029 0.000 0.980 44 S CA 0.080 58.276 58.200 -0.006 0.000 0.939 44 S CB 0.775 63.987 63.200 0.020 0.000 0.832 44 S HN 0.186 nan 8.310 nan 0.000 0.486 45 A N 1.988 124.780 122.820 -0.046 0.000 1.972 45 A HA 0.207 4.527 4.320 0.000 0.000 0.219 45 A C 2.251 179.740 177.584 -0.157 0.000 1.169 45 A CA 1.506 53.490 52.037 -0.088 0.000 0.635 45 A CB -1.664 17.278 19.000 -0.095 0.000 0.810 45 A HN 0.673 nan 8.150 nan 0.000 0.446 46 G N 0.207 108.912 108.800 -0.158 0.000 2.469 46 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 46 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 46 G C 1.512 176.323 174.900 -0.150 0.000 1.150 46 G CA 1.147 46.130 45.100 -0.194 0.000 0.763 46 G HN 0.467 nan 8.290 nan 0.000 0.561 47 L N -0.257 120.912 121.223 -0.090 0.000 2.042 47 L HA -0.079 4.261 4.340 0.000 0.000 0.210 47 L C 2.908 179.752 176.870 -0.043 0.000 1.076 47 L CA 1.484 56.291 54.840 -0.054 0.000 0.749 47 L CB -0.451 41.588 42.059 -0.033 0.000 0.893 47 L HN 0.178 nan 8.230 nan 0.000 0.432 48 R N 0.615 121.082 120.500 -0.054 0.000 2.066 48 R HA -0.145 4.195 4.340 0.000 0.000 0.232 48 R C 2.276 178.548 176.300 -0.047 0.000 1.131 48 R CA 1.516 57.599 56.100 -0.029 0.000 0.955 48 R CB -0.450 29.834 30.300 -0.025 0.000 0.851 48 R HN 0.346 nan 8.270 nan 0.000 0.432 49 Q N 0.212 119.908 119.800 -0.173 0.000 2.096 49 Q HA -0.251 4.090 4.340 0.000 0.000 0.208 49 Q C 2.040 178.023 176.000 -0.029 0.000 0.993 49 Q CA 2.196 57.839 55.803 -0.265 0.000 0.862 49 Q CB -0.255 28.021 28.738 -0.770 0.000 0.915 49 Q HN 0.311 nan 8.270 nan 0.000 0.416 50 K N 1.083 121.460 120.400 -0.038 0.000 2.032 50 K HA -0.210 4.110 4.320 0.000 0.000 0.209 50 K C 1.905 178.589 176.600 0.140 0.000 1.048 50 K CA 1.507 57.827 56.287 0.056 0.000 0.927 50 K CB 0.054 32.565 32.500 0.017 0.000 0.712 50 K HN 0.056 nan 8.250 nan 0.000 0.441 51 K N 0.186 120.658 120.400 0.121 0.000 2.057 51 K HA -0.116 4.204 4.320 0.000 0.000 0.207 51 K C 1.865 178.663 176.600 0.331 0.000 1.049 51 K CA 1.658 58.051 56.287 0.177 0.000 0.931 51 K CB -0.041 32.533 32.500 0.124 0.000 0.714 51 K HN 0.214 nan 8.250 nan 0.000 0.440 52 V N -1.560 118.531 119.914 0.294 0.000 3.623 52 V HA 0.066 4.187 4.120 0.000 0.000 0.271 52 V C 0.278 176.512 176.094 0.234 0.000 1.248 52 V CA 0.188 62.693 62.300 0.341 0.000 1.156 52 V CB 0.020 31.997 31.823 0.256 0.000 0.870 52 V HN -0.031 nan 8.190 nan 0.000 0.453 53 T N 4.362 119.110 114.554 0.324 0.000 2.781 53 T HA 0.718 5.068 4.350 0.000 0.000 0.305 53 T C -0.739 174.125 174.700 0.273 0.000 1.001 53 T CA -0.050 62.211 62.100 0.268 0.000 0.950 53 T CB 0.085 69.228 68.868 0.458 0.000 0.955 53 T HN 0.614 nan 8.240 nan 0.000 0.471 54 F N -0.169 119.876 119.950 0.158 0.000 2.741 54 F HA 0.693 5.220 4.527 0.000 0.000 0.313 54 F C -0.977 174.856 175.800 0.055 0.000 1.153 54 F CA -1.711 56.345 58.000 0.094 0.000 0.931 54 F CB 0.790 39.837 39.000 0.079 0.000 1.335 54 F HN 0.208 nan 8.300 nan 0.000 0.460 55 D N 0.505 121.079 120.400 0.290 0.000 2.255 55 D HA 0.491 5.131 4.640 0.000 0.000 0.249 55 D C -0.976 175.458 176.300 0.222 0.000 1.078 55 D CA -0.079 54.015 54.000 0.157 0.000 0.896 55 D CB 0.960 41.823 40.800 0.106 0.000 1.194 55 D HN 0.566 nan 8.370 nan 0.000 0.429 56 R N 2.288 122.855 120.500 0.111 0.000 2.387 56 R HA 0.570 4.910 4.340 0.000 0.000 0.314 56 R C -0.857 175.472 176.300 0.048 0.000 0.958 56 R CA -0.504 55.661 56.100 0.109 0.000 0.846 56 R CB 1.176 31.511 30.300 0.059 0.000 1.147 56 R HN 0.398 nan 8.270 nan 0.000 0.447 57 L N 1.935 123.183 121.223 0.042 0.000 2.334 57 L HA 0.562 4.902 4.340 0.000 0.000 0.273 57 L C -0.339 176.528 176.870 -0.005 0.000 1.013 57 L CA -0.722 54.124 54.840 0.009 0.000 0.816 57 L CB 1.982 44.043 42.059 0.004 0.000 1.278 57 L HN 0.459 nan 8.230 nan 0.000 0.431 58 Q N 1.673 121.459 119.800 -0.023 0.000 2.271 58 Q HA 0.547 4.888 4.340 0.000 0.000 0.268 58 Q C -1.862 174.106 176.000 -0.054 0.000 1.021 58 Q CA -0.471 55.309 55.803 -0.039 0.000 0.802 58 Q CB 2.843 31.548 28.738 -0.056 0.000 1.282 58 Q HN 0.419 nan 8.270 nan 0.000 0.431 59 V N 5.563 125.447 119.914 -0.050 0.000 2.376 59 V HA 0.453 4.573 4.120 0.000 0.000 0.287 59 V C -0.675 175.405 176.094 -0.024 0.000 1.015 59 V CA -0.542 61.728 62.300 -0.049 0.000 0.834 59 V CB 1.365 33.155 31.823 -0.054 0.000 1.001 59 V HN 0.686 nan 8.190 nan 0.000 0.428 60 L N 5.703 126.882 121.223 -0.072 0.000 2.313 60 L HA 0.658 4.999 4.340 0.000 0.000 0.283 60 L C -0.223 176.657 176.870 0.015 0.000 1.013 60 L CA -0.530 54.232 54.840 -0.131 0.000 0.816 60 L CB 1.714 43.505 42.059 -0.447 0.000 1.236 60 L HN 0.705 nan 8.230 nan 0.000 0.419 61 D N 0.287 120.775 120.400 0.146 0.000 2.627 61 D HA 0.157 4.797 4.640 0.000 0.000 0.259 61 D C 0.231 176.603 176.300 0.120 0.000 1.164 61 D CA -0.576 53.495 54.000 0.118 0.000 1.087 61 D CB 0.787 41.658 40.800 0.119 0.000 1.217 61 D HN 0.328 nan 8.370 nan 0.000 0.630 62 D N -1.285 119.122 120.400 0.011 0.000 2.144 62 D HA -0.138 4.503 4.640 0.000 0.000 0.200 62 D C 1.749 178.046 176.300 -0.005 0.000 0.978 62 D CA 0.995 54.973 54.000 -0.037 0.000 0.833 62 D CB -0.024 40.697 40.800 -0.131 0.000 0.961 62 D HN 0.394 nan 8.370 nan 0.000 0.470 63 H N 0.010 119.139 119.070 0.100 0.000 2.319 63 H HA -0.167 4.389 4.556 0.000 0.000 0.299 63 H C 2.039 177.390 175.328 0.039 0.000 1.092 63 H CA 1.005 57.099 56.048 0.077 0.000 1.302 63 H CB -0.759 29.072 29.762 0.115 0.000 1.373 63 H HN 0.323 nan 8.280 nan 0.000 0.497 64 Y N 1.900 122.223 120.300 0.039 0.000 2.097 64 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 64 Y C 2.702 178.545 175.900 -0.095 0.000 1.152 64 Y CA 1.753 59.750 58.100 -0.171 0.000 1.136 64 Y CB -0.102 38.174 38.460 -0.306 0.000 0.975 64 Y HN -0.035 nan 8.280 nan 0.000 0.498 65 R N -0.075 120.470 120.500 0.075 0.000 2.115 65 R HA -0.128 4.212 4.340 0.000 0.000 0.226 65 R C 1.738 178.001 176.300 -0.061 0.000 1.100 65 R CA 1.295 57.390 56.100 -0.008 0.000 0.980 65 R CB -0.256 30.090 30.300 0.077 0.000 0.875 65 R HN 0.416 nan 8.270 nan 0.000 0.445 66 D N 0.107 120.494 120.400 -0.021 0.000 2.117 66 D HA -0.113 4.527 4.640 0.000 0.000 0.198 66 D C 1.940 178.218 176.300 -0.037 0.000 0.982 66 D CA 1.023 55.017 54.000 -0.010 0.000 0.828 66 D CB -0.102 40.721 40.800 0.038 0.000 0.967 66 D HN -0.007 nan 8.370 nan 0.000 0.464 67 V N 1.122 120.993 119.914 -0.072 0.000 2.358 67 V HA -0.188 3.932 4.120 0.000 0.000 0.246 67 V C 2.455 178.477 176.094 -0.121 0.000 1.047 67 V CA 0.896 63.142 62.300 -0.089 0.000 1.035 67 V CB -0.430 31.310 31.823 -0.137 0.000 0.658 67 V HN 0.127 nan 8.190 nan 0.000 0.452 68 L N 0.810 121.892 121.223 -0.236 0.000 2.012 68 L HA -0.220 4.120 4.340 0.000 0.000 0.210 68 L C 2.454 179.253 176.870 -0.118 0.000 1.073 68 L CA 2.457 57.159 54.840 -0.230 0.000 0.748 68 L CB -0.856 40.997 42.059 -0.342 0.000 0.891 68 L HN 0.325 nan 8.230 nan 0.000 0.431 69 K N -0.509 119.839 120.400 -0.088 0.000 2.074 69 K HA -0.241 4.079 4.320 0.000 0.000 0.209 69 K C 1.958 178.538 176.600 -0.033 0.000 1.048 69 K CA 2.068 58.326 56.287 -0.049 0.000 0.926 69 K CB -0.188 32.292 32.500 -0.032 0.000 0.713 69 K HN 0.532 nan 8.250 nan 0.000 0.444 70 E N 0.120 120.305 120.200 -0.025 0.000 2.051 70 E HA -0.196 4.154 4.350 0.000 0.000 0.192 70 E C 2.125 178.721 176.600 -0.007 0.000 0.991 70 E CA 1.758 58.155 56.400 -0.004 0.000 0.799 70 E CB -0.095 29.616 29.700 0.018 0.000 0.748 70 E HN 0.361 nan 8.360 nan 0.000 0.449 71 M N 0.636 120.229 119.600 -0.012 0.000 2.080 71 M HA -0.204 4.276 4.480 0.000 0.000 0.260 71 M C 2.179 178.449 176.300 -0.050 0.000 1.068 71 M CA 1.553 56.834 55.300 -0.030 0.000 1.109 71 M CB -0.194 32.387 32.600 -0.032 0.000 1.342 71 M HN -0.056 nan 8.290 nan 0.000 0.405 72 K N 0.228 120.598 120.400 -0.051 0.000 2.103 72 K HA -0.115 4.205 4.320 0.000 0.000 0.207 72 K C 2.105 178.686 176.600 -0.031 0.000 1.048 72 K CA 1.430 57.690 56.287 -0.045 0.000 0.930 72 K CB -0.300 32.174 32.500 -0.044 0.000 0.716 72 K HN 0.327 nan 8.250 nan 0.000 0.444 73 A N 1.925 124.729 122.820 -0.026 0.000 1.902 73 A HA -0.201 4.119 4.320 0.000 0.000 0.217 73 A C 1.888 179.459 177.584 -0.021 0.000 1.181 73 A CA 1.517 53.543 52.037 -0.018 0.000 0.623 73 A CB -0.238 18.754 19.000 -0.013 0.000 0.818 73 A HN 0.201 nan 8.150 nan 0.000 0.443 74 K N -0.391 119.992 120.400 -0.029 0.000 2.031 74 K HA 0.017 4.337 4.320 0.000 0.000 0.205 74 K C 2.323 178.897 176.600 -0.043 0.000 1.049 74 K CA 0.985 57.249 56.287 -0.038 0.000 0.939 74 K CB -0.346 32.123 32.500 -0.053 0.000 0.717 74 K HN 0.407 nan 8.250 nan 0.000 0.438 75 A N 1.834 124.627 122.820 -0.046 0.000 1.986 75 A HA -0.196 4.125 4.320 0.000 0.000 0.220 75 A C 2.147 179.721 177.584 -0.017 0.000 1.171 75 A CA 2.214 54.230 52.037 -0.035 0.000 0.640 75 A CB -0.698 18.283 19.000 -0.032 0.000 0.811 75 A HN 0.418 nan 8.150 nan 0.000 0.451 76 S N -0.504 115.187 115.700 -0.016 0.000 2.555 76 S HA -0.090 4.380 4.470 0.000 0.000 0.230 76 S C 1.572 176.168 174.600 -0.007 0.000 0.978 76 S CA 1.530 59.726 58.200 -0.007 0.000 0.934 76 S CB -1.016 62.180 63.200 -0.007 0.000 0.766 76 S HN 0.802 nan 8.310 nan 0.000 0.533 77 T N -0.913 113.633 114.554 -0.014 0.000 3.081 77 T HA 0.290 4.641 4.350 0.000 0.000 0.250 77 T C 0.446 175.137 174.700 -0.014 0.000 1.100 77 T CA -0.187 61.905 62.100 -0.013 0.000 1.038 77 T CB -0.388 68.470 68.868 -0.017 0.000 0.962 77 T HN 0.170 nan 8.240 nan 0.000 0.516 78 V N 2.051 121.956 119.914 -0.015 0.000 2.530 78 V HA 0.379 4.499 4.120 0.000 0.000 0.282 78 V C 0.128 176.220 176.094 -0.004 0.000 1.048 78 V CA -0.770 61.520 62.300 -0.016 0.000 0.997 78 V CB 1.111 32.920 31.823 -0.023 0.000 0.987 78 V HN 0.386 nan 8.190 nan 0.000 0.477 79 K N 3.665 124.063 120.400 -0.004 0.000 2.307 79 K HA 0.758 5.078 4.320 0.000 0.000 0.263 79 K C -0.628 175.975 176.600 0.004 0.000 0.973 79 K CA -0.404 55.886 56.287 0.004 0.000 0.846 79 K CB 1.486 33.990 32.500 0.006 0.000 1.100 79 K HN 0.838 nan 8.250 nan 0.000 0.438 80 A N 3.909 126.736 122.820 0.011 0.000 2.374 80 A HA 0.512 4.832 4.320 0.000 0.000 0.317 80 A C -1.223 176.377 177.584 0.027 0.000 1.094 80 A CA -0.946 51.099 52.037 0.013 0.000 0.765 80 A CB 0.939 19.942 19.000 0.006 0.000 1.268 80 A HN 0.845 nan 8.150 nan 0.000 0.438 81 K N 1.195 121.614 120.400 0.032 0.000 2.118 81 K HA 0.710 5.031 4.320 0.000 0.000 0.254 81 K C -0.944 175.682 176.600 0.044 0.000 0.961 81 K CA -0.749 55.559 56.287 0.035 0.000 0.876 81 K CB 1.086 33.603 32.500 0.028 0.000 1.077 81 K HN 0.338 nan 8.250 nan 0.000 0.440 82 L N 2.841 124.085 121.223 0.034 0.000 2.380 82 L HA 0.245 4.586 4.340 0.000 0.000 0.273 82 L C -0.518 176.334 176.870 -0.029 0.000 1.138 82 L CA -0.260 54.589 54.840 0.015 0.000 0.832 82 L CB 0.506 42.571 42.059 0.011 0.000 1.124 82 L HN 0.619 nan 8.230 nan 0.000 0.454 83 L N 3.401 124.589 121.223 -0.059 0.000 2.350 83 L HA 0.368 4.708 4.340 0.000 0.000 0.275 83 L C 0.761 177.516 176.870 -0.192 0.000 1.099 83 L CA -0.525 54.256 54.840 -0.098 0.000 0.808 83 L CB 1.438 43.442 42.059 -0.092 0.000 1.149 83 L HN 0.808 nan 8.230 nan 0.000 0.442 84 S N 1.347 116.946 115.700 -0.169 0.000 2.600 84 S HA 0.163 4.633 4.470 0.000 0.000 0.265 84 S C 1.198 175.650 174.600 -0.246 0.000 1.325 84 S CA -0.893 57.185 58.200 -0.204 0.000 1.002 84 S CB 1.439 64.559 63.200 -0.132 0.000 0.921 84 S HN 0.338 nan 8.310 nan 0.000 0.554 85 V N 1.749 121.489 119.914 -0.290 0.000 2.252 85 V HA -0.204 3.916 4.120 0.000 0.000 0.249 85 V C 2.678 178.646 176.094 -0.210 0.000 1.056 85 V CA 2.527 64.638 62.300 -0.314 0.000 1.022 85 V CB -1.481 30.088 31.823 -0.423 0.000 0.641 85 V HN 0.892 nan 8.190 nan 0.000 0.445 86 E N 0.194 120.299 120.200 -0.158 0.000 2.058 86 E HA -0.232 4.118 4.350 0.000 0.000 0.194 86 E C 2.202 178.728 176.600 -0.122 0.000 0.997 86 E CA 1.699 58.027 56.400 -0.119 0.000 0.801 86 E CB -0.326 29.322 29.700 -0.086 0.000 0.746 86 E HN 0.692 nan 8.360 nan 0.000 0.450 87 E N 0.130 120.252 120.200 -0.130 0.000 2.077 87 E HA -0.184 4.167 4.350 0.000 0.000 0.193 87 E C 2.069 178.560 176.600 -0.182 0.000 0.989 87 E CA 0.992 57.309 56.400 -0.138 0.000 0.800 87 E CB -0.189 29.435 29.700 -0.127 0.000 0.746 87 E HN 0.294 nan 8.360 nan 0.000 0.452 88 A N 0.787 123.493 122.820 -0.190 0.000 1.898 88 A HA -0.182 4.138 4.320 0.000 0.000 0.216 88 A C 2.424 179.906 177.584 -0.171 0.000 1.181 88 A CA 1.108 53.026 52.037 -0.199 0.000 0.620 88 A CB -0.841 18.053 19.000 -0.176 0.000 0.819 88 A HN 0.360 nan 8.150 nan 0.000 0.442 89 C N -0.244 118.968 119.300 -0.147 0.000 2.413 89 C HA -0.074 4.386 4.460 0.000 0.000 0.276 89 C C 2.552 177.469 174.990 -0.121 0.000 1.248 89 C CA 1.231 60.177 59.018 -0.121 0.000 1.742 89 C CB -0.770 26.903 27.740 -0.111 0.000 2.017 89 C HN 0.470 nan 8.230 nan 0.000 0.481 90 K N 0.702 121.030 120.400 -0.119 0.000 2.439 90 K HA 0.087 4.408 4.320 0.000 0.000 0.197 90 K C 1.389 177.935 176.600 -0.089 0.000 1.041 90 K CA 0.807 57.039 56.287 -0.092 0.000 0.970 90 K CB -0.324 32.133 32.500 -0.073 0.000 0.773 90 K HN 0.548 nan 8.250 nan 0.000 0.479 91 L N 0.750 121.876 121.223 -0.161 0.000 2.591 91 L HA 0.031 4.371 4.340 0.000 0.000 0.228 91 L C 0.335 177.101 176.870 -0.174 0.000 1.133 91 L CA 0.141 54.858 54.840 -0.206 0.000 0.880 91 L CB -0.011 41.817 42.059 -0.386 0.000 1.033 91 L HN -0.143 nan 8.230 nan 0.000 0.450 92 T N 1.727 116.183 114.554 -0.163 0.000 2.780 92 T HA 0.231 4.581 4.350 0.000 0.000 0.294 92 T C -2.331 172.186 174.700 -0.304 0.000 0.949 92 T CA -1.198 60.787 62.100 -0.192 0.000 1.074 92 T CB 1.003 69.780 68.868 -0.153 0.000 0.910 92 T HN -0.157 nan 8.240 nan 0.000 0.501 93 P HA 0.130 nan 4.420 nan 0.000 0.266 93 P C -1.938 175.002 177.300 -0.601 0.000 1.195 93 P CA -1.334 61.412 63.100 -0.591 0.000 0.768 93 P CB 0.171 31.472 31.700 -0.665 0.000 0.838 94 P HA -0.138 nan 4.420 nan 0.000 0.222 94 P C 0.678 177.877 177.300 -0.169 0.000 1.147 94 P CA 1.508 64.417 63.100 -0.319 0.000 0.790 94 P CB -0.416 31.129 31.700 -0.259 0.000 0.780 95 H N -4.120 114.850 119.070 -0.166 0.000 2.551 95 H HA 0.353 4.909 4.556 0.000 0.000 0.271 95 H C 0.862 176.126 175.328 -0.106 0.000 0.984 95 H CA -0.399 55.584 56.048 -0.108 0.000 1.164 95 H CB -0.579 29.134 29.762 -0.083 0.000 1.437 95 H HN -0.152 nan 8.280 nan 0.000 0.550 96 S N 0.863 116.314 115.700 -0.416 0.000 2.558 96 S HA 0.221 4.691 4.470 0.000 0.000 0.287 96 S C 0.805 175.309 174.600 -0.160 0.000 1.321 96 S CA -0.209 57.811 58.200 -0.301 0.000 1.048 96 S CB -0.110 62.922 63.200 -0.280 0.000 0.844 96 S HN 0.706 nan 8.310 nan 0.000 0.512 97 A N 4.737 127.463 122.820 -0.158 0.000 2.546 97 A HA 0.243 4.563 4.320 0.000 0.000 0.243 97 A C 0.637 178.190 177.584 -0.053 0.000 1.063 97 A CA -0.180 51.804 52.037 -0.088 0.000 0.757 97 A CB -0.131 18.811 19.000 -0.096 0.000 0.991 97 A HN 0.871 nan 8.150 nan 0.000 0.503 98 K N 2.327 122.694 120.400 -0.055 0.000 2.276 98 K HA 0.252 4.572 4.320 0.000 0.000 0.259 98 K C 0.329 176.836 176.600 -0.154 0.000 1.001 98 K CA 0.114 56.337 56.287 -0.106 0.000 0.927 98 K CB 0.422 32.863 32.500 -0.098 0.000 0.969 98 K HN 0.477 nan 8.250 nan 0.000 0.490 99 S N 0.479 115.969 115.700 -0.350 0.000 2.593 99 S HA 0.059 4.529 4.470 0.000 0.000 0.269 99 S C 0.658 175.047 174.600 -0.353 0.000 1.334 99 S CA -0.481 57.465 58.200 -0.422 0.000 1.015 99 S CB 0.625 63.183 63.200 -1.070 0.000 0.912 99 S HN 0.678 nan 8.310 nan 0.000 0.541 100 K N 1.887 122.073 120.400 -0.358 0.000 2.486 100 K HA 0.039 4.359 4.320 0.000 0.000 0.194 100 K C -0.216 175.953 176.600 -0.719 0.000 1.033 100 K CA 0.831 56.786 56.287 -0.554 0.000 1.004 100 K CB -0.071 31.988 32.500 -0.735 0.000 0.798 100 K HN 0.593 nan 8.250 nan 0.000 0.495 101 F N 0.320 120.085 119.950 -0.309 0.000 2.850 101 F HA 0.265 4.793 4.527 0.000 0.000 0.306 101 F C 0.975 176.687 175.800 -0.146 0.000 1.162 101 F CA -0.474 57.365 58.000 -0.268 0.000 1.327 101 F CB 0.895 39.587 39.000 -0.513 0.000 0.953 101 F HN 0.059 nan 8.300 nan 0.000 0.507 102 G N 0.561 109.322 108.800 -0.065 0.000 2.132 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.228 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.228 102 G C -0.383 174.598 174.900 0.135 0.000 1.000 102 G CA 0.175 45.296 45.100 0.035 0.000 0.693 102 G HN 0.579 nan 8.290 nan 0.000 0.515 103 Y N -2.577 117.719 120.300 -0.007 0.000 2.609 103 Y HA 0.773 5.323 4.550 0.000 0.000 0.336 103 Y C 0.345 176.244 175.900 -0.002 0.000 1.129 103 Y CA -1.074 57.026 58.100 -0.001 0.000 1.040 103 Y CB 0.644 39.110 38.460 0.010 0.000 1.310 103 Y HN 0.659 nan 8.280 nan 0.000 0.460 104 G N -0.091 108.772 108.800 0.106 0.000 3.013 104 G HA2 0.539 4.499 3.960 0.000 0.000 0.278 104 G HA3 0.539 4.499 3.960 0.000 0.000 0.278 104 G C 0.227 175.175 174.900 0.080 0.000 1.353 104 G CA -0.792 44.316 45.100 0.014 0.000 1.043 104 G HN 1.196 nan 8.290 nan 0.000 0.523 105 A N -0.516 122.303 122.820 -0.001 0.000 1.972 105 A HA -0.013 4.307 4.320 0.000 0.000 0.219 105 A C 2.144 179.702 177.584 -0.043 0.000 1.169 105 A CA 1.976 53.992 52.037 -0.035 0.000 0.635 105 A CB -0.333 18.597 19.000 -0.117 0.000 0.810 105 A HN 0.560 nan 8.150 nan 0.000 0.446 106 K N -0.361 120.019 120.400 -0.033 0.000 2.167 106 K HA -0.064 4.256 4.320 0.000 0.000 0.203 106 K C 1.232 177.824 176.600 -0.013 0.000 1.052 106 K CA 1.132 57.395 56.287 -0.040 0.000 0.956 106 K CB -0.042 32.437 32.500 -0.035 0.000 0.735 106 K HN 0.412 nan 8.250 nan 0.000 0.451 107 D N 0.335 120.753 120.400 0.031 0.000 2.144 107 D HA -0.125 4.515 4.640 0.000 0.000 0.200 107 D C 1.897 178.203 176.300 0.009 0.000 0.978 107 D CA 0.898 54.922 54.000 0.040 0.000 0.833 107 D CB -0.152 40.715 40.800 0.112 0.000 0.961 107 D HN -0.063 nan 8.370 nan 0.000 0.470 108 V N 1.363 121.300 119.914 0.038 0.000 2.261 108 V HA -0.235 3.886 4.120 0.000 0.000 0.246 108 V C 2.565 178.628 176.094 -0.053 0.000 1.047 108 V CA 1.588 63.884 62.300 -0.007 0.000 1.015 108 V CB -0.325 31.523 31.823 0.042 0.000 0.642 108 V HN 0.124 nan 8.190 nan 0.000 0.446 109 R N 1.098 121.559 120.500 -0.064 0.000 2.070 109 R HA -0.139 4.202 4.340 0.000 0.000 0.233 109 R C 1.881 178.141 176.300 -0.065 0.000 1.137 109 R CA 1.808 57.856 56.100 -0.086 0.000 0.945 109 R CB -0.657 29.570 30.300 -0.122 0.000 0.845 109 R HN 0.804 nan 8.270 nan 0.000 0.430 110 N N 1.741 120.410 118.700 -0.052 0.000 2.434 110 N HA -0.045 4.695 4.740 0.000 0.000 0.196 110 N C -0.135 175.350 175.510 -0.041 0.000 1.183 110 N CA 0.137 53.163 53.050 -0.041 0.000 0.849 110 N CB 0.047 38.516 38.487 -0.031 0.000 0.992 110 N HN 0.154 nan 8.380 nan 0.000 0.460 111 L N 0.622 121.814 121.223 -0.052 0.000 3.717 111 L HA -0.232 4.108 4.340 0.000 0.000 0.411 111 L C 0.300 177.136 176.870 -0.057 0.000 1.233 111 L CA 0.295 55.098 54.840 -0.061 0.000 0.917 111 L CB -2.832 39.194 42.059 -0.056 0.000 1.902 111 L HN 0.398 nan 8.230 nan 0.000 0.894 112 S N -1.060 114.607 115.700 -0.054 0.000 2.568 112 S HA 0.277 4.747 4.470 0.000 0.000 0.282 112 S C 1.515 176.074 174.600 -0.069 0.000 1.338 112 S CA -0.067 58.104 58.200 -0.048 0.000 1.045 112 S CB 1.661 64.842 63.200 -0.031 0.000 0.873 112 S HN 0.533 nan 8.310 nan 0.000 0.516 113 S N 2.704 118.376 115.700 -0.047 0.000 2.399 113 S HA -0.201 4.269 4.470 0.000 0.000 0.231 113 S C 1.711 176.274 174.600 -0.061 0.000 1.022 113 S CA 1.047 59.221 58.200 -0.043 0.000 0.983 113 S CB -0.640 62.546 63.200 -0.022 0.000 0.803 113 S HN 0.878 nan 8.310 nan 0.000 0.480 114 K N 1.916 122.278 120.400 -0.064 0.000 2.044 114 K HA -0.114 4.206 4.320 0.000 0.000 0.210 114 K C 2.302 178.749 176.600 -0.255 0.000 1.049 114 K CA 1.405 57.645 56.287 -0.077 0.000 0.927 114 K CB -0.731 31.763 32.500 -0.011 0.000 0.713 114 K HN 0.437 nan 8.250 nan 0.000 0.443 115 A N 0.626 123.195 122.820 -0.419 0.000 1.858 115 A HA -0.111 4.209 4.320 0.000 0.000 0.216 115 A C 2.284 179.589 177.584 -0.465 0.000 1.190 115 A CA 1.784 53.305 52.037 -0.860 0.000 0.617 115 A CB -0.826 17.840 19.000 -0.556 0.000 0.827 115 A HN 0.180 nan 8.150 nan 0.000 0.443 116 V N 1.048 120.820 119.914 -0.236 0.000 2.324 116 V HA -0.358 3.762 4.120 0.000 0.000 0.250 116 V C 2.163 178.246 176.094 -0.019 0.000 1.060 116 V CA 2.453 64.675 62.300 -0.130 0.000 1.042 116 V CB -1.332 30.463 31.823 -0.048 0.000 0.650 116 V HN 0.668 nan 8.190 nan 0.000 0.450 117 N N -1.111 117.592 118.700 0.004 0.000 2.142 117 N HA -0.201 4.540 4.740 0.000 0.000 0.186 117 N C 1.994 177.541 175.510 0.063 0.000 1.023 117 N CA 1.171 54.262 53.050 0.069 0.000 0.852 117 N CB -0.285 38.220 38.487 0.031 0.000 0.998 117 N HN 0.611 nan 8.380 nan 0.000 0.424 118 H N 1.474 120.491 119.070 -0.087 0.000 2.326 118 H HA -0.019 4.537 4.556 0.000 0.000 0.301 118 H C 2.092 177.397 175.328 -0.039 0.000 1.081 118 H CA 1.196 57.207 56.048 -0.060 0.000 1.334 118 H CB -0.025 29.735 29.762 -0.003 0.000 1.385 118 H HN 0.160 nan 8.280 nan 0.000 0.504 119 I N 0.682 121.169 120.570 -0.138 0.000 2.151 119 I HA -0.350 3.821 4.170 0.000 0.000 0.243 119 I C 2.698 178.726 176.117 -0.147 0.000 1.080 119 I CA 1.362 62.564 61.300 -0.165 0.000 1.339 119 I CB -0.507 37.385 38.000 -0.180 0.000 1.039 119 I HN 0.379 nan 8.210 nan 0.000 0.409 120 H N 0.404 119.427 119.070 -0.079 0.000 2.352 120 H HA -0.140 4.417 4.556 0.000 0.000 0.299 120 H C 2.624 177.952 175.328 -0.001 0.000 1.097 120 H CA 1.994 58.028 56.048 -0.024 0.000 1.311 120 H CB -0.288 29.449 29.762 -0.042 0.000 1.377 120 H HN 0.437 nan 8.280 nan 0.000 0.504 121 S N 0.156 115.874 115.700 0.030 0.000 2.383 121 S HA -0.079 4.391 4.470 0.000 0.000 0.227 121 S C 2.393 176.927 174.600 -0.111 0.000 1.026 121 S CA 1.125 59.296 58.200 -0.049 0.000 0.981 121 S CB -0.824 62.319 63.200 -0.095 0.000 0.818 121 S HN 0.093 nan 8.310 nan 0.000 0.472 122 V N 0.981 120.765 119.914 -0.217 0.000 2.295 122 V HA -0.142 3.978 4.120 0.000 0.000 0.246 122 V C 2.248 178.332 176.094 -0.017 0.000 1.049 122 V CA 1.879 64.072 62.300 -0.179 0.000 1.024 122 V CB -1.065 30.618 31.823 -0.233 0.000 0.648 122 V HN 0.720 nan 8.190 nan 0.000 0.447 123 W N 1.311 122.537 121.300 -0.124 0.000 2.355 123 W HA -0.231 4.429 4.660 0.000 0.000 0.309 123 W C 2.525 179.014 176.519 -0.049 0.000 1.206 123 W CA 2.298 59.599 57.345 -0.074 0.000 1.284 123 W CB -0.115 29.309 29.460 -0.059 0.000 1.145 123 W HN 0.241 nan 8.180 nan 0.000 0.502 124 K N 0.585 121.040 120.400 0.091 0.000 2.057 124 K HA -0.261 4.059 4.320 0.000 0.000 0.207 124 K C 1.750 178.291 176.600 -0.098 0.000 1.049 124 K CA 2.217 58.501 56.287 -0.006 0.000 0.931 124 K CB -0.583 31.948 32.500 0.052 0.000 0.714 124 K HN 0.027 nan 8.250 nan 0.000 0.440 125 D N 0.232 120.576 120.400 -0.094 0.000 2.117 125 D HA -0.160 4.480 4.640 0.000 0.000 0.197 125 D C 1.977 178.185 176.300 -0.152 0.000 0.987 125 D CA 1.074 55.010 54.000 -0.107 0.000 0.829 125 D CB 0.058 40.801 40.800 -0.095 0.000 0.961 125 D HN 0.196 nan 8.370 nan 0.000 0.460 126 L N -0.010 121.083 121.223 -0.216 0.000 2.012 126 L HA -0.178 4.162 4.340 0.000 0.000 0.210 126 L C 2.549 179.232 176.870 -0.313 0.000 1.073 126 L CA 0.829 55.499 54.840 -0.285 0.000 0.748 126 L CB -0.460 41.360 42.059 -0.399 0.000 0.891 126 L HN 0.235 nan 8.230 nan 0.000 0.431 127 L N -0.744 120.248 121.223 -0.386 0.000 2.131 127 L HA -0.209 4.131 4.340 0.000 0.000 0.210 127 L C 2.252 179.019 176.870 -0.171 0.000 1.092 127 L CA 1.333 55.993 54.840 -0.300 0.000 0.759 127 L CB -0.428 41.458 42.059 -0.288 0.000 0.903 127 L HN 0.327 nan 8.230 nan 0.000 0.435 128 E N -1.309 118.807 120.200 -0.140 0.000 2.340 128 E HA -0.037 4.313 4.350 0.000 0.000 0.194 128 E C 0.255 176.808 176.600 -0.079 0.000 0.996 128 E CA 0.088 56.434 56.400 -0.090 0.000 0.869 128 E CB 0.461 30.120 29.700 -0.069 0.000 0.835 128 E HN 0.193 nan 8.360 nan 0.000 0.493 129 D N 0.061 120.405 120.400 -0.094 0.000 2.593 129 D HA 0.067 4.708 4.640 0.000 0.000 0.251 129 D C -0.216 176.032 176.300 -0.087 0.000 1.140 129 D CA -0.258 53.697 54.000 -0.076 0.000 0.855 129 D CB 1.590 42.351 40.800 -0.065 0.000 1.267 129 D HN -0.040 nan 8.370 nan 0.000 0.532 130 T N 0.379 114.891 114.554 -0.069 0.000 3.252 130 T HA 0.236 4.586 4.350 0.000 0.000 0.286 130 T C 1.100 175.771 174.700 -0.049 0.000 1.013 130 T CA 0.212 62.271 62.100 -0.068 0.000 0.914 130 T CB -0.237 68.594 68.868 -0.061 0.000 1.131 130 T HN 0.211 nan 8.240 nan 0.000 0.529 131 V N -3.183 116.706 119.914 -0.041 0.000 3.305 131 V HA 0.357 4.477 4.120 0.000 0.000 0.247 131 V C 0.617 176.701 176.094 -0.017 0.000 1.426 131 V CA -0.132 62.153 62.300 -0.025 0.000 1.162 131 V CB -0.356 31.455 31.823 -0.019 0.000 0.961 131 V HN 0.287 nan 8.190 nan 0.000 0.449 132 T N 4.626 119.167 114.554 -0.021 0.000 2.751 132 T HA 0.323 4.674 4.350 0.000 0.000 0.290 132 T C -2.477 172.219 174.700 -0.005 0.000 0.919 132 T CA -0.369 61.726 62.100 -0.007 0.000 1.136 132 T CB 0.536 69.398 68.868 -0.009 0.000 0.875 132 T HN 0.322 nan 8.240 nan 0.000 0.532 133 P HA 0.080 nan 4.420 nan 0.000 0.263 133 P C -0.228 177.072 177.300 0.000 0.000 1.175 133 P CA 0.093 63.205 63.100 0.019 0.000 0.761 133 P CB 0.312 32.060 31.700 0.082 0.000 0.794 134 I N 2.585 123.139 120.570 -0.026 0.000 2.365 134 I HA 0.138 4.309 4.170 0.000 0.000 0.291 134 I C 0.903 177.007 176.117 -0.020 0.000 1.004 134 I CA -0.466 60.823 61.300 -0.018 0.000 1.311 134 I CB 0.812 38.791 38.000 -0.035 0.000 1.401 134 I HN 0.308 nan 8.210 nan 0.000 0.491 135 D N 4.495 124.898 120.400 0.005 0.000 2.443 135 D HA 0.138 4.778 4.640 0.000 0.000 0.239 135 D C -0.353 175.917 176.300 -0.049 0.000 1.136 135 D CA 0.324 54.315 54.000 -0.016 0.000 0.879 135 D CB 0.758 41.563 40.800 0.009 0.000 1.195 135 D HN 0.592 nan 8.370 nan 0.000 0.443 136 T N -0.372 114.124 114.554 -0.097 0.000 2.907 136 T HA 0.585 4.935 4.350 0.000 0.000 0.292 136 T C -0.263 174.284 174.700 -0.254 0.000 1.043 136 T CA -0.995 61.004 62.100 -0.169 0.000 1.003 136 T CB 1.519 70.312 68.868 -0.125 0.000 1.084 136 T HN 0.219 nan 8.240 nan 0.000 0.483 137 T N 2.446 116.685 114.554 -0.525 0.000 2.837 137 T HA 0.556 4.906 4.350 0.000 0.000 0.285 137 T C -0.254 174.186 174.700 -0.433 0.000 0.984 137 T CA -0.584 61.179 62.100 -0.562 0.000 1.049 137 T CB 0.666 69.002 68.868 -0.887 0.000 0.947 137 T HN 0.716 nan 8.240 nan 0.000 0.472 138 I N 4.126 124.610 120.570 -0.144 0.000 2.378 138 I HA 0.479 4.649 4.170 0.000 0.000 0.291 138 I C -0.847 175.312 176.117 0.070 0.000 0.992 138 I CA -0.733 60.576 61.300 0.015 0.000 1.154 138 I CB 0.572 38.630 38.000 0.097 0.000 1.315 138 I HN 0.410 nan 8.210 nan 0.000 0.448 139 M N 6.166 125.862 119.600 0.159 0.000 2.690 139 M HA 0.555 5.036 4.480 0.000 0.000 0.302 139 M C -0.527 175.844 176.300 0.118 0.000 1.234 139 M CA -0.673 54.722 55.300 0.158 0.000 0.853 139 M CB 1.844 34.597 32.600 0.254 0.000 1.748 139 M HN 0.577 nan 8.290 nan 0.000 0.469 140 A N 1.671 124.539 122.820 0.080 0.000 2.301 140 A HA 0.512 4.832 4.320 0.000 0.000 0.298 140 A C -0.192 177.431 177.584 0.065 0.000 1.185 140 A CA -0.578 51.497 52.037 0.063 0.000 0.830 140 A CB 0.345 19.368 19.000 0.038 0.000 1.112 140 A HN 0.756 nan 8.150 nan 0.000 0.508 141 K N 1.878 122.317 120.400 0.066 0.000 2.350 141 K HA 0.086 4.406 4.320 0.000 0.000 0.279 141 K C -0.634 175.975 176.600 0.016 0.000 1.027 141 K CA 0.207 56.519 56.287 0.041 0.000 0.969 141 K CB 0.457 32.988 32.500 0.052 0.000 0.954 141 K HN 0.752 nan 8.250 nan 0.000 0.474 142 N N 2.988 121.667 118.700 -0.034 0.000 2.558 142 N HA 0.082 4.822 4.740 0.000 0.000 0.233 142 N C -1.138 174.244 175.510 -0.213 0.000 1.038 142 N CA -0.295 52.694 53.050 -0.101 0.000 0.934 142 N CB 0.861 39.282 38.487 -0.110 0.000 1.175 142 N HN 0.394 nan 8.380 nan 0.000 0.512 143 E N 0.889 120.956 120.200 -0.222 0.000 2.227 143 E HA 0.456 4.806 4.350 0.000 0.000 0.268 143 E C -0.789 175.390 176.600 -0.703 0.000 0.907 143 E CA -1.016 55.126 56.400 -0.430 0.000 0.786 143 E CB 2.444 31.949 29.700 -0.325 0.000 1.191 143 E HN 0.088 nan 8.360 nan 0.000 0.411 144 V N 3.085 122.439 119.914 -0.932 0.000 2.427 144 V HA 0.479 4.599 4.120 0.000 0.000 0.286 144 V C -0.793 174.647 176.094 -1.090 0.000 1.034 144 V CA -0.329 61.454 62.300 -0.862 0.000 0.893 144 V CB 0.193 31.651 31.823 -0.607 0.000 0.982 144 V HN 0.511 nan 8.190 nan 0.000 0.452 145 F N 2.144 121.751 119.950 -0.572 0.000 2.664 145 F HA 0.592 5.119 4.527 0.000 0.000 0.317 145 F C 0.039 175.662 175.800 -0.296 0.000 1.108 145 F CA -0.769 56.966 58.000 -0.441 0.000 0.957 145 F CB 1.329 40.043 39.000 -0.478 0.000 1.365 145 F HN 0.529 nan 8.300 nan 0.000 0.475 146 C N 2.983 122.394 119.300 0.184 0.000 2.350 146 C HA 0.771 5.231 4.460 0.000 0.000 0.348 146 C C 0.195 175.414 174.990 0.380 0.000 1.260 146 C CA -0.730 58.437 59.018 0.248 0.000 1.966 146 C CB -0.212 27.619 27.740 0.153 0.000 2.380 146 C HN 0.749 nan 8.230 nan 0.000 0.535 147 V N 5.160 125.327 119.914 0.421 0.000 2.928 147 V HA 0.278 4.398 4.120 0.000 0.000 0.307 147 V C -0.241 175.938 176.094 0.141 0.000 1.105 147 V CA 0.381 62.840 62.300 0.265 0.000 1.223 147 V CB 0.216 32.102 31.823 0.104 0.000 0.930 147 V HN 1.063 nan 8.190 nan 0.000 0.499 155 K N 2.858 123.281 120.400 0.039 0.000 2.276 155 K HA 0.285 4.605 4.320 0.000 0.000 0.283 155 K C -2.249 174.383 176.600 0.054 0.000 1.044 155 K CA -1.580 54.690 56.287 -0.028 0.000 0.944 155 K CB 0.639 32.973 32.500 -0.276 0.000 1.012 155 K HN 0.183 nan 8.250 nan 0.000 0.472 156 P HA -0.009 nan 4.420 nan 0.000 0.272 156 P C -0.960 176.382 177.300 0.070 0.000 1.230 156 P CA -0.369 62.755 63.100 0.040 0.000 0.788 156 P CB 0.607 32.313 31.700 0.010 0.000 0.949 157 A N 3.079 125.947 122.820 0.080 0.000 2.546 157 A HA 0.045 4.365 4.320 0.000 0.000 0.243 157 A C 0.565 178.196 177.584 0.077 0.000 1.063 157 A CA 0.068 52.160 52.037 0.093 0.000 0.757 157 A CB -0.316 18.724 19.000 0.067 0.000 0.991 157 A HN 0.415 nan 8.150 nan 0.000 0.503 158 R N 1.085 121.648 120.500 0.105 0.000 2.641 158 R HA 0.354 4.694 4.340 0.000 0.000 0.269 158 R C -0.654 175.701 176.300 0.092 0.000 1.074 158 R CA -0.167 55.994 56.100 0.103 0.000 1.133 158 R CB 0.357 30.735 30.300 0.130 0.000 1.029 158 R HN 0.668 nan 8.270 nan 0.000 0.488 159 L N 2.885 124.167 121.223 0.097 0.000 2.309 159 L HA 0.493 4.833 4.340 0.000 0.000 0.282 159 L C -0.155 176.806 176.870 0.151 0.000 1.036 159 L CA -0.807 54.095 54.840 0.104 0.000 0.806 159 L CB 1.281 43.383 42.059 0.073 0.000 1.220 159 L HN 0.470 nan 8.230 nan 0.000 0.429 160 I N 3.044 123.720 120.570 0.177 0.000 2.406 160 I HA 0.495 4.665 4.170 0.000 0.000 0.290 160 I C -0.918 175.384 176.117 0.309 0.000 0.999 160 I CA -0.308 61.133 61.300 0.235 0.000 1.124 160 I CB 1.780 39.907 38.000 0.210 0.000 1.289 160 I HN 0.215 nan 8.210 nan 0.000 0.441 161 V N 8.766 128.859 119.914 0.298 0.000 2.487 161 V HA 0.613 4.733 4.120 0.000 0.000 0.298 161 V C -0.819 175.450 176.094 0.291 0.000 1.028 161 V CA -0.485 61.946 62.300 0.218 0.000 0.860 161 V CB 1.196 33.123 31.823 0.173 0.000 0.991 161 V HN 0.613 nan 8.190 nan 0.000 0.427 162 F N 4.976 124.973 119.950 0.077 0.000 2.628 162 F HA 0.900 5.427 4.527 0.000 0.000 0.309 162 F C -3.124 172.714 175.800 0.064 0.000 1.108 162 F CA -2.526 55.517 58.000 0.073 0.000 0.971 162 F CB 1.668 40.705 39.000 0.062 0.000 1.279 162 F HN 0.308 nan 8.300 nan 0.000 0.441 163 P HA 0.184 nan 4.420 nan 0.000 0.279 163 P C -0.933 176.483 177.300 0.192 0.000 1.276 163 P CA -0.119 63.039 63.100 0.097 0.000 0.801 163 P CB 1.120 32.886 31.700 0.111 0.000 1.127 164 D N -0.833 119.664 120.400 0.161 0.000 2.378 164 D HA -0.057 4.583 4.640 0.000 0.000 0.238 164 D C 1.332 177.766 176.300 0.222 0.000 1.180 164 D CA -0.267 53.857 54.000 0.206 0.000 0.895 164 D CB 0.272 41.239 40.800 0.278 0.000 1.192 164 D HN 0.109 nan 8.370 nan 0.000 0.438 165 L N 3.003 124.337 121.223 0.185 0.000 2.081 165 L HA 0.008 4.349 4.340 0.000 0.000 0.212 165 L C 2.024 179.041 176.870 0.246 0.000 1.080 165 L CA 2.534 57.473 54.840 0.165 0.000 0.754 165 L CB -1.082 41.022 42.059 0.074 0.000 0.893 165 L HN 0.652 nan 8.230 nan 0.000 0.433 166 G N -1.072 107.951 108.800 0.372 0.000 2.446 166 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 166 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 166 G C 1.527 176.537 174.900 0.183 0.000 1.168 166 G CA 1.167 46.489 45.100 0.370 0.000 0.771 166 G HN 0.355 nan 8.290 nan 0.000 0.551 167 V N 0.796 120.815 119.914 0.175 0.000 2.343 167 V HA -0.179 3.941 4.120 0.000 0.000 0.247 167 V C 2.933 179.106 176.094 0.132 0.000 1.051 167 V CA 1.992 64.366 62.300 0.123 0.000 1.036 167 V CB -0.493 31.394 31.823 0.108 0.000 0.654 167 V HN 0.331 nan 8.190 nan 0.000 0.451 168 R N -0.253 120.334 120.500 0.145 0.000 2.091 168 R HA -0.132 4.208 4.340 0.000 0.000 0.238 168 R C 2.242 178.599 176.300 0.095 0.000 1.136 168 R CA 1.539 57.715 56.100 0.128 0.000 0.959 168 R CB -0.677 29.691 30.300 0.113 0.000 0.856 168 R HN 0.434 nan 8.270 nan 0.000 0.437 169 V N 0.565 120.526 119.914 0.079 0.000 2.343 169 V HA -0.303 3.817 4.120 0.000 0.000 0.247 169 V C 2.509 178.625 176.094 0.036 0.000 1.051 169 V CA 1.622 63.938 62.300 0.026 0.000 1.036 169 V CB -0.526 31.299 31.823 0.004 0.000 0.654 169 V HN 0.455 nan 8.190 nan 0.000 0.451 170 C N -0.165 119.199 119.300 0.106 0.000 2.422 170 C HA -0.136 4.325 4.460 0.000 0.000 0.279 170 C C 2.646 177.801 174.990 0.274 0.000 1.305 170 C CA 0.809 59.972 59.018 0.241 0.000 1.757 170 C CB -1.049 26.886 27.740 0.326 0.000 1.962 170 C HN 0.623 nan 8.230 nan 0.000 0.499 171 E N 0.914 121.230 120.200 0.193 0.000 2.051 171 E HA -0.214 4.137 4.350 0.000 0.000 0.192 171 E C 2.176 178.889 176.600 0.187 0.000 0.991 171 E CA 1.175 57.700 56.400 0.209 0.000 0.799 171 E CB -0.151 29.680 29.700 0.219 0.000 0.748 171 E HN 0.628 nan 8.360 nan 0.000 0.449 172 K N 0.406 120.887 120.400 0.135 0.000 2.032 172 K HA -0.153 4.168 4.320 0.000 0.000 0.209 172 K C 2.223 178.875 176.600 0.087 0.000 1.048 172 K CA 1.522 57.877 56.287 0.113 0.000 0.927 172 K CB -0.163 32.327 32.500 -0.016 0.000 0.712 172 K HN 0.106 nan 8.250 nan 0.000 0.441 173 M N 0.224 119.832 119.600 0.014 0.000 2.082 173 M HA -0.232 4.248 4.480 0.000 0.000 0.258 173 M C 2.407 178.736 176.300 0.049 0.000 1.069 173 M CA 1.988 57.229 55.300 -0.099 0.000 1.102 173 M CB -0.363 31.999 32.600 -0.397 0.000 1.336 173 M HN 0.263 nan 8.290 nan 0.000 0.404 174 A N -0.965 122.008 122.820 0.254 0.000 1.970 174 A HA 0.076 4.396 4.320 0.000 0.000 0.216 174 A C 1.820 179.497 177.584 0.155 0.000 1.170 174 A CA 1.109 53.334 52.037 0.314 0.000 0.645 174 A CB -0.105 19.115 19.000 0.367 0.000 0.816 174 A HN 0.505 nan 8.150 nan 0.000 0.447 175 L N -3.406 117.894 121.223 0.127 0.000 3.174 175 L HA 0.195 4.535 4.340 0.000 0.000 0.283 175 L C 1.767 178.662 176.870 0.042 0.000 1.187 175 L CA 0.029 54.885 54.840 0.026 0.000 1.018 175 L CB 0.114 42.161 42.059 -0.020 0.000 1.433 175 L HN 0.433 nan 8.230 nan 0.000 0.593 176 Y N 1.437 121.747 120.300 0.017 0.000 2.128 176 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 176 Y C 2.178 178.109 175.900 0.052 0.000 1.154 176 Y CA 2.359 60.489 58.100 0.049 0.000 1.149 176 Y CB 0.091 38.573 38.460 0.036 0.000 0.976 176 Y HN 0.220 nan 8.280 nan 0.000 0.505 177 D N -0.752 119.688 120.400 0.067 0.000 2.144 177 D HA -0.166 4.474 4.640 0.000 0.000 0.199 177 D C 2.221 178.462 176.300 -0.098 0.000 0.984 177 D CA 1.412 55.401 54.000 -0.019 0.000 0.834 177 D CB -0.209 40.628 40.800 0.061 0.000 0.955 177 D HN 0.268 nan 8.370 nan 0.000 0.465 178 V N 0.378 120.236 119.914 -0.093 0.000 2.261 178 V HA -0.223 3.897 4.120 0.000 0.000 0.246 178 V C 2.672 178.657 176.094 -0.182 0.000 1.047 178 V CA 1.833 64.055 62.300 -0.131 0.000 1.015 178 V CB -0.632 31.084 31.823 -0.178 0.000 0.642 178 V HN 0.329 nan 8.190 nan 0.000 0.446 179 V N -2.605 117.175 119.914 -0.223 0.000 2.970 179 V HA -0.094 4.026 4.120 0.000 0.000 0.260 179 V C 2.091 178.018 176.094 -0.279 0.000 1.100 179 V CA 2.034 64.193 62.300 -0.236 0.000 1.122 179 V CB -0.417 31.282 31.823 -0.206 0.000 0.721 179 V HN 0.449 nan 8.190 nan 0.000 0.483 180 S N 1.197 116.725 115.700 -0.287 0.000 2.425 180 S HA -0.065 4.405 4.470 0.000 0.000 0.225 180 S C 1.976 176.478 174.600 -0.164 0.000 1.024 180 S CA 1.667 59.719 58.200 -0.247 0.000 0.951 180 S CB -0.109 62.884 63.200 -0.344 0.000 0.796 180 S HN 0.948 nan 8.310 nan 0.000 0.498 181 T N -0.693 113.765 114.554 -0.160 0.000 2.999 181 T HA 0.278 4.628 4.350 0.000 0.000 0.247 181 T C 1.710 176.313 174.700 -0.162 0.000 1.012 181 T CA -0.011 62.014 62.100 -0.125 0.000 1.048 181 T CB -0.496 68.324 68.868 -0.079 0.000 1.020 181 T HN 0.222 nan 8.240 nan 0.000 0.478 182 L N 2.100 123.221 121.223 -0.170 0.000 2.017 182 L HA 0.150 4.490 4.340 0.000 0.000 0.208 182 L C -0.889 175.815 176.870 -0.276 0.000 1.073 182 L CA 1.423 56.165 54.840 -0.164 0.000 0.745 182 L CB -0.872 41.139 42.059 -0.081 0.000 0.894 182 L HN 0.124 nan 8.230 nan 0.000 0.432 183 P HA -0.220 nan 4.420 nan 0.000 0.215 183 P C 1.360 178.215 177.300 -0.742 0.000 1.153 183 P CA 1.318 63.973 63.100 -0.742 0.000 0.853 183 P CB -0.167 30.709 31.700 -1.373 0.000 0.788 184 Q N -0.053 119.386 119.800 -0.601 0.000 2.119 184 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 184 Q C 1.992 177.866 176.000 -0.210 0.000 0.972 184 Q CA 1.349 56.980 55.803 -0.287 0.000 0.847 184 Q CB -0.707 27.962 28.738 -0.115 0.000 0.903 184 Q HN 0.074 nan 8.270 nan 0.000 0.433 185 V N 0.186 119.983 119.914 -0.195 0.000 2.343 185 V HA -0.219 3.901 4.120 0.000 0.000 0.247 185 V C 2.509 178.512 176.094 -0.152 0.000 1.051 185 V CA 1.505 63.722 62.300 -0.137 0.000 1.036 185 V CB -0.503 31.255 31.823 -0.107 0.000 0.654 185 V HN 0.131 nan 8.190 nan 0.000 0.451 186 V N -0.908 118.881 119.914 -0.209 0.000 2.453 186 V HA -0.153 3.968 4.120 0.000 0.000 0.247 186 V C 1.993 177.899 176.094 -0.313 0.000 1.048 186 V CA 2.087 64.252 62.300 -0.225 0.000 1.049 186 V CB -0.383 31.297 31.823 -0.239 0.000 0.672 186 V HN 0.476 nan 8.190 nan 0.000 0.457 187 M N -1.451 117.909 119.600 -0.401 0.000 2.308 187 M HA 0.395 4.875 4.480 0.000 0.000 0.269 187 M C 1.391 177.557 176.300 -0.223 0.000 1.040 187 M CA 0.719 55.696 55.300 -0.539 0.000 1.024 187 M CB 0.791 32.935 32.600 -0.759 0.000 1.465 187 M HN 0.437 nan 8.290 nan 0.000 0.517 188 G N 1.672 110.378 108.800 -0.156 0.000 2.596 188 G HA2 -0.391 3.569 3.960 0.000 0.000 0.295 188 G HA3 -0.391 3.569 3.960 0.000 0.000 0.295 188 G C 0.821 175.668 174.900 -0.089 0.000 1.240 188 G CA 0.810 45.859 45.100 -0.084 0.000 0.985 188 G HN 0.525 nan 8.290 nan 0.000 0.555 189 S N -0.660 115.003 115.700 -0.063 0.000 2.469 189 S HA 0.024 4.494 4.470 0.000 0.000 0.238 189 S C 2.206 176.635 174.600 -0.285 0.000 0.998 189 S CA 2.026 60.120 58.200 -0.177 0.000 0.957 189 S CB -0.189 62.959 63.200 -0.087 0.000 0.764 189 S HN 1.100 nan 8.310 nan 0.000 0.514 190 S N 0.240 115.918 115.700 -0.037 0.000 2.515 190 S HA 0.090 4.560 4.470 0.000 0.000 0.231 190 S C 0.256 174.871 174.600 0.025 0.000 0.987 190 S CA -0.009 58.240 58.200 0.081 0.000 0.936 190 S CB -0.446 62.917 63.200 0.272 0.000 0.766 190 S HN 0.694 nan 8.310 nan 0.000 0.528 191 Y N 3.089 123.253 120.300 -0.227 0.000 2.584 191 Y HA 0.441 4.991 4.550 0.000 0.000 0.351 191 Y C 1.267 176.951 175.900 -0.361 0.000 1.030 191 Y CA -1.445 56.491 58.100 -0.274 0.000 1.332 191 Y CB -0.039 38.256 38.460 -0.276 0.000 1.148 191 Y HN 0.055 nan 8.280 nan 0.000 0.528 192 G N 4.448 112.834 108.800 -0.690 0.000 2.422 192 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 192 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 192 G C 1.054 175.423 174.900 -0.885 0.000 1.140 192 G CA 0.251 44.954 45.100 -0.661 0.000 0.775 192 G HN 0.633 nan 8.290 nan 0.000 0.545 193 F N 1.386 120.616 119.950 -1.200 0.000 2.699 193 F HA 0.049 4.576 4.527 0.000 0.000 0.298 193 F C 2.823 178.330 175.800 -0.487 0.000 1.154 193 F CA 0.784 58.187 58.000 -0.996 0.000 1.457 193 F CB -0.091 38.342 39.000 -0.945 0.000 1.106 193 F HN 0.367 nan 8.300 nan 0.000 0.585 194 Q N -0.616 118.882 119.800 -0.504 0.000 2.435 194 Q HA -0.106 4.234 4.340 0.000 0.000 0.207 194 Q C -0.522 175.356 176.000 -0.202 0.000 0.956 194 Q CA 0.857 56.491 55.803 -0.281 0.000 0.917 194 Q CB -0.345 28.134 28.738 -0.433 0.000 0.997 194 Q HN 0.291 nan 8.270 nan 0.000 0.497 195 Y N 2.012 122.295 120.300 -0.027 0.000 2.342 195 Y HA 0.280 4.830 4.550 0.000 0.000 0.334 195 Y C 0.622 176.329 175.900 -0.321 0.000 1.067 195 Y CA -1.281 56.743 58.100 -0.126 0.000 1.128 195 Y CB 1.433 39.793 38.460 -0.167 0.000 1.200 195 Y HN 0.102 nan 8.280 nan 0.000 0.464 196 S N 2.857 118.242 115.700 -0.525 0.000 2.580 196 S HA 0.113 4.583 4.470 0.000 0.000 0.266 196 S C -1.917 172.387 174.600 -0.494 0.000 1.354 196 S CA -0.904 56.602 58.200 -1.157 0.000 1.008 196 S CB 0.904 63.610 63.200 -0.824 0.000 0.898 196 S HN 0.462 nan 8.310 nan 0.000 0.555 197 P HA -0.026 nan 4.420 nan 0.000 0.216 197 P C 1.653 178.876 177.300 -0.128 0.000 1.150 197 P CA 1.799 64.785 63.100 -0.190 0.000 0.843 197 P CB -0.499 31.115 31.700 -0.144 0.000 0.787 198 G N -0.566 108.136 108.800 -0.163 0.000 2.403 198 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 198 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 198 G C 1.519 176.357 174.900 -0.103 0.000 1.154 198 G CA 0.386 45.435 45.100 -0.084 0.000 0.784 198 G HN 0.296 nan 8.290 nan 0.000 0.538 199 Q N -0.460 119.260 119.800 -0.135 0.000 2.167 199 Q HA -0.003 4.338 4.340 0.000 0.000 0.202 199 Q C 2.561 178.377 176.000 -0.307 0.000 0.970 199 Q CA 0.821 56.548 55.803 -0.126 0.000 0.855 199 Q CB -0.094 28.663 28.738 0.031 0.000 0.911 199 Q HN 0.445 nan 8.270 nan 0.000 0.438 200 R N 0.297 120.652 120.500 -0.242 0.000 2.075 200 R HA -0.123 4.217 4.340 0.000 0.000 0.232 200 R C 2.084 178.272 176.300 -0.187 0.000 1.126 200 R CA 1.139 57.080 56.100 -0.266 0.000 0.963 200 R CB -0.084 30.161 30.300 -0.092 0.000 0.858 200 R HN 0.089 nan 8.270 nan 0.000 0.435 201 V N 1.442 121.276 119.914 -0.134 0.000 2.255 201 V HA -0.274 3.846 4.120 0.000 0.000 0.247 201 V C 2.366 178.362 176.094 -0.162 0.000 1.051 201 V CA 2.326 64.549 62.300 -0.128 0.000 1.018 201 V CB -0.686 31.103 31.823 -0.056 0.000 0.641 201 V HN 0.506 nan 8.190 nan 0.000 0.445 202 E N -0.333 119.791 120.200 -0.127 0.000 2.070 202 E HA -0.306 4.044 4.350 0.000 0.000 0.197 202 E C 2.107 178.636 176.600 -0.119 0.000 1.004 202 E CA 2.010 58.346 56.400 -0.107 0.000 0.805 202 E CB -0.271 29.391 29.700 -0.064 0.000 0.744 202 E HN 0.531 nan 8.360 nan 0.000 0.451 203 F N 0.928 120.680 119.950 -0.330 0.000 2.171 203 F HA -0.117 4.410 4.527 0.000 0.000 0.300 203 F C 1.899 177.562 175.800 -0.227 0.000 1.090 203 F CA 1.238 59.039 58.000 -0.332 0.000 1.293 203 F CB -0.141 38.486 39.000 -0.622 0.000 1.013 203 F HN 0.023 nan 8.300 nan 0.000 0.486 204 L N -1.076 119.977 121.223 -0.283 0.000 2.056 204 L HA -0.188 4.152 4.340 0.000 0.000 0.207 204 L C 2.366 179.066 176.870 -0.284 0.000 1.078 204 L CA 0.839 55.494 54.840 -0.308 0.000 0.749 204 L CB -0.753 41.173 42.059 -0.221 0.000 0.901 204 L HN -0.044 nan 8.230 nan 0.000 0.433 205 V N 0.086 119.817 119.914 -0.306 0.000 2.307 205 V HA -0.254 3.866 4.120 0.000 0.000 0.245 205 V C 2.194 178.175 176.094 -0.187 0.000 1.045 205 V CA 1.800 63.901 62.300 -0.331 0.000 1.024 205 V CB -0.635 30.860 31.823 -0.547 0.000 0.651 205 V HN 0.478 nan 8.190 nan 0.000 0.449 206 N N 0.033 118.617 118.700 -0.194 0.000 2.166 206 N HA -0.129 4.611 4.740 0.000 0.000 0.186 206 N C 1.891 177.294 175.510 -0.178 0.000 1.019 206 N CA 1.870 54.832 53.050 -0.147 0.000 0.856 206 N CB -0.631 37.789 38.487 -0.112 0.000 0.993 206 N HN 0.455 nan 8.380 nan 0.000 0.426 207 T N 0.370 114.738 114.554 -0.310 0.000 2.737 207 T HA -0.131 4.219 4.350 0.000 0.000 0.265 207 T C 1.496 176.116 174.700 -0.133 0.000 1.038 207 T CA 0.585 62.496 62.100 -0.315 0.000 1.144 207 T CB -0.238 68.297 68.868 -0.554 0.000 0.866 207 T HN 0.418 nan 8.240 nan 0.000 0.434 208 W N 2.185 123.323 121.300 -0.269 0.000 2.338 208 W HA -0.122 4.538 4.660 0.000 0.000 0.304 208 W C 1.827 178.260 176.519 -0.143 0.000 1.212 208 W CA 1.262 58.490 57.345 -0.193 0.000 1.264 208 W CB -0.128 29.210 29.460 -0.204 0.000 1.142 208 W HN 0.259 nan 8.180 nan 0.000 0.512 209 K N 0.110 120.518 120.400 0.012 0.000 2.296 209 K HA -0.110 4.210 4.320 0.000 0.000 0.200 209 K C 2.122 178.667 176.600 -0.092 0.000 1.048 209 K CA 1.458 57.723 56.287 -0.038 0.000 0.966 209 K CB -0.236 32.262 32.500 -0.003 0.000 0.754 209 K HN 0.026 nan 8.250 nan 0.000 0.466 210 S N 0.482 116.117 115.700 -0.109 0.000 2.522 210 S HA 0.019 4.490 4.470 0.000 0.000 0.227 210 S C 0.432 174.957 174.600 -0.125 0.000 0.986 210 S CA 0.237 58.377 58.200 -0.101 0.000 0.929 210 S CB 0.042 63.186 63.200 -0.094 0.000 0.769 210 S HN -0.056 nan 8.310 nan 0.000 0.529 211 K N 1.868 122.154 120.400 -0.189 0.000 2.156 211 K HA 0.390 4.710 4.320 0.000 0.000 0.271 211 K C 0.493 176.973 176.600 -0.200 0.000 0.995 211 K CA -0.415 55.745 56.287 -0.211 0.000 0.890 211 K CB 1.292 33.606 32.500 -0.309 0.000 1.073 211 K HN 0.137 nan 8.250 nan 0.000 0.454 212 K N 1.156 121.469 120.400 -0.144 0.000 2.009 212 K HA -0.077 4.243 4.320 0.000 0.000 0.210 212 K C 0.252 176.769 176.600 -0.138 0.000 1.049 212 K CA 1.240 57.458 56.287 -0.115 0.000 0.929 212 K CB 0.113 32.565 32.500 -0.081 0.000 0.714 212 K HN 0.454 nan 8.250 nan 0.000 0.440 213 N N 1.320 119.927 118.700 -0.155 0.000 2.716 213 N HA 0.207 4.947 4.740 0.000 0.000 0.253 213 N C -2.866 172.505 175.510 -0.231 0.000 1.170 213 N CA -1.134 51.822 53.050 -0.157 0.000 0.807 213 N CB 1.703 40.136 38.487 -0.090 0.000 1.183 213 N HN 0.023 nan 8.380 nan 0.000 0.524 214 P HA 0.144 nan 4.420 nan 0.000 0.271 214 P C -0.272 176.695 177.300 -0.555 0.000 1.216 214 P CA -0.238 62.394 63.100 -0.780 0.000 0.776 214 P CB 1.202 31.815 31.700 -1.813 0.000 0.881 215 M N 2.151 121.530 119.600 -0.368 0.000 2.446 215 M HA 0.653 5.133 4.480 0.000 0.000 0.294 215 M C -1.120 175.164 176.300 -0.027 0.000 1.158 215 M CA -0.335 54.867 55.300 -0.163 0.000 0.899 215 M CB 2.504 35.071 32.600 -0.055 0.000 1.687 215 M HN 0.565 nan 8.290 nan 0.000 0.455 216 G N 3.501 112.373 108.800 0.120 0.000 2.619 216 G HA2 0.841 4.801 3.960 0.000 0.000 0.296 216 G HA3 0.841 4.801 3.960 0.000 0.000 0.296 216 G C -2.041 172.941 174.900 0.137 0.000 1.334 216 G CA -0.616 44.566 45.100 0.137 0.000 0.934 216 G HN 0.795 nan 8.290 nan 0.000 0.476 217 F N -0.326 119.580 119.950 -0.073 0.000 2.628 217 F HA 0.741 5.268 4.527 0.000 0.000 0.309 217 F C -0.190 175.589 175.800 -0.036 0.000 1.108 217 F CA -1.480 56.475 58.000 -0.075 0.000 0.971 217 F CB 1.284 40.221 39.000 -0.104 0.000 1.279 217 F HN 0.608 nan 8.300 nan 0.000 0.441 218 S N 1.804 117.554 115.700 0.084 0.000 2.562 218 S HA 0.552 5.022 4.470 0.000 0.000 0.275 218 S C -1.363 173.410 174.600 0.288 0.000 1.281 218 S CA -0.511 57.733 58.200 0.073 0.000 1.045 218 S CB 1.334 64.563 63.200 0.048 0.000 0.962 218 S HN 0.830 nan 8.310 nan 0.000 0.503 219 Y N 1.466 121.858 120.300 0.153 0.000 2.328 219 Y HA 0.413 4.963 4.550 0.000 0.000 0.333 219 Y C -0.861 175.159 175.900 0.200 0.000 0.958 219 Y CA -0.903 57.359 58.100 0.270 0.000 1.167 219 Y CB 1.282 40.003 38.460 0.436 0.000 1.151 219 Y HN 0.849 nan 8.280 nan 0.000 0.470 220 D N 4.395 124.682 120.400 -0.187 0.000 2.359 220 D HA 0.211 4.851 4.640 0.000 0.000 0.230 220 D C -0.663 175.488 176.300 -0.249 0.000 1.118 220 D CA -0.034 53.896 54.000 -0.117 0.000 0.844 220 D CB 0.952 41.707 40.800 -0.075 0.000 1.059 220 D HN 0.472 nan 8.370 nan 0.000 0.493 221 T N 3.682 118.265 114.554 0.048 0.000 2.884 221 T HA 0.140 4.490 4.350 0.000 0.000 0.298 221 T C 0.485 175.270 174.700 0.142 0.000 0.998 221 T CA -0.438 61.766 62.100 0.173 0.000 1.124 221 T CB 0.668 69.853 68.868 0.529 0.000 0.931 221 T HN 0.313 nan 8.240 nan 0.000 0.531 222 R N 2.111 122.659 120.500 0.079 0.000 2.370 222 R HA 0.166 4.506 4.340 0.000 0.000 0.309 222 R C -0.075 176.337 176.300 0.187 0.000 1.059 222 R CA -0.291 55.856 56.100 0.079 0.000 0.981 222 R CB -0.585 29.704 30.300 -0.019 0.000 0.972 222 R HN 0.952 nan 8.270 nan 0.000 0.437 223 C N 5.378 124.817 119.300 0.232 0.000 3.349 223 C HA -0.168 4.292 4.460 0.000 0.000 0.275 223 C C 1.352 176.555 174.990 0.355 0.000 1.322 223 C CA 0.125 59.331 59.018 0.313 0.000 2.261 223 C CB -3.091 24.893 27.740 0.406 0.000 1.446 223 C HN 1.036 nan 8.230 nan 0.000 0.533 224 F N 1.846 121.917 119.950 0.201 0.000 2.063 224 F HA -0.229 4.298 4.527 0.000 0.000 0.298 224 F C 2.007 177.916 175.800 0.181 0.000 1.109 224 F CA 2.465 60.581 58.000 0.194 0.000 1.212 224 F CB -0.011 39.093 39.000 0.174 0.000 0.973 224 F HN 0.458 nan 8.300 nan 0.000 0.480 225 D N -0.256 120.401 120.400 0.427 0.000 2.133 225 D HA -0.196 4.445 4.640 0.000 0.000 0.192 225 D C 2.466 178.841 176.300 0.125 0.000 1.001 225 D CA 1.812 55.982 54.000 0.283 0.000 0.844 225 D CB -0.670 40.293 40.800 0.272 0.000 0.944 225 D HN 0.252 nan 8.370 nan 0.000 0.447 226 S N -0.508 115.279 115.700 0.145 0.000 2.399 226 S HA -0.138 4.333 4.470 0.000 0.000 0.231 226 S C 2.070 176.620 174.600 -0.082 0.000 1.022 226 S CA 1.594 59.783 58.200 -0.018 0.000 0.983 226 S CB -0.388 62.803 63.200 -0.016 0.000 0.803 226 S HN 0.569 nan 8.310 nan 0.000 0.480 227 T N -0.268 114.318 114.554 0.053 0.000 3.055 227 T HA 0.107 4.457 4.350 0.000 0.000 0.265 227 T C 0.646 175.274 174.700 -0.120 0.000 1.111 227 T CA 0.054 62.172 62.100 0.029 0.000 1.118 227 T CB -0.494 68.355 68.868 -0.031 0.000 0.909 227 T HN 0.052 nan 8.240 nan 0.000 0.501 228 V N 3.981 123.793 119.914 -0.170 0.000 2.485 228 V HA 0.302 4.422 4.120 0.000 0.000 0.287 228 V C 1.152 177.196 176.094 -0.083 0.000 1.022 228 V CA -0.039 62.185 62.300 -0.127 0.000 1.067 228 V CB -0.035 31.761 31.823 -0.045 0.000 0.967 228 V HN 0.737 nan 8.190 nan 0.000 0.479 229 T N 0.733 115.251 114.554 -0.059 0.000 2.936 229 T HA 0.341 4.691 4.350 0.000 0.000 0.282 229 T C 1.005 175.688 174.700 -0.028 0.000 1.003 229 T CA -0.364 61.706 62.100 -0.050 0.000 1.005 229 T CB 1.637 70.482 68.868 -0.039 0.000 1.097 229 T HN 0.678 nan 8.240 nan 0.000 0.532 230 E N 0.537 120.722 120.200 -0.026 0.000 2.058 230 E HA -0.295 4.055 4.350 0.000 0.000 0.194 230 E C 1.935 178.537 176.600 0.003 0.000 0.997 230 E CA 1.802 58.198 56.400 -0.006 0.000 0.801 230 E CB -0.260 29.436 29.700 -0.006 0.000 0.746 230 E HN 0.787 nan 8.360 nan 0.000 0.450 231 N N 0.680 119.378 118.700 -0.004 0.000 2.060 231 N HA -0.222 4.518 4.740 0.000 0.000 0.195 231 N C 1.488 177.012 175.510 0.024 0.000 1.028 231 N CA 2.261 55.315 53.050 0.006 0.000 0.861 231 N CB -0.161 38.320 38.487 -0.011 0.000 1.029 231 N HN 0.144 nan 8.380 nan 0.000 0.428 232 D N -0.147 120.266 120.400 0.022 0.000 2.117 232 D HA -0.110 4.531 4.640 0.000 0.000 0.197 232 D C 1.956 178.267 176.300 0.019 0.000 0.987 232 D CA 1.025 55.048 54.000 0.038 0.000 0.829 232 D CB -0.211 40.605 40.800 0.027 0.000 0.961 232 D HN 0.484 nan 8.370 nan 0.000 0.460 233 I N 0.426 121.008 120.570 0.020 0.000 2.406 233 I HA -0.132 4.038 4.170 0.000 0.000 0.249 233 I C 2.474 178.602 176.117 0.019 0.000 1.122 233 I CA 0.624 61.941 61.300 0.029 0.000 1.431 233 I CB -0.018 38.021 38.000 0.064 0.000 1.087 233 I HN -0.127 nan 8.210 nan 0.000 0.424 234 R N 0.232 120.743 120.500 0.019 0.000 2.075 234 R HA -0.092 4.249 4.340 0.000 0.000 0.232 234 R C 2.363 178.649 176.300 -0.024 0.000 1.126 234 R CA 1.128 57.234 56.100 0.011 0.000 0.963 234 R CB -0.497 29.813 30.300 0.016 0.000 0.858 234 R HN 0.191 nan 8.270 nan 0.000 0.435 235 V N 2.286 122.188 119.914 -0.020 0.000 2.287 235 V HA -0.295 3.825 4.120 0.000 0.000 0.248 235 V C 2.503 178.514 176.094 -0.137 0.000 1.053 235 V CA 2.314 64.589 62.300 -0.041 0.000 1.027 235 V CB -0.656 31.179 31.823 0.020 0.000 0.646 235 V HN 0.515 nan 8.190 nan 0.000 0.447 236 E N 0.136 120.222 120.200 -0.190 0.000 2.153 236 E HA -0.291 4.060 4.350 0.000 0.000 0.194 236 E C 2.142 178.296 176.600 -0.743 0.000 0.988 236 E CA 1.655 57.793 56.400 -0.437 0.000 0.811 236 E CB -0.423 29.047 29.700 -0.383 0.000 0.746 236 E HN 0.701 nan 8.360 nan 0.000 0.466 237 E N 1.080 121.060 120.200 -0.367 0.000 2.077 237 E HA -0.198 4.152 4.350 0.000 0.000 0.193 237 E C 2.251 178.794 176.600 -0.096 0.000 0.989 237 E CA 1.673 57.982 56.400 -0.150 0.000 0.800 237 E CB -0.056 29.685 29.700 0.068 0.000 0.746 237 E HN 0.416 nan 8.360 nan 0.000 0.452 238 S N 0.348 115.991 115.700 -0.095 0.000 2.419 238 S HA -0.149 4.321 4.470 0.000 0.000 0.235 238 S C 2.056 176.610 174.600 -0.076 0.000 1.019 238 S CA 0.994 59.161 58.200 -0.056 0.000 0.982 238 S CB -0.551 62.622 63.200 -0.045 0.000 0.789 238 S HN 0.288 nan 8.310 nan 0.000 0.490 239 I N 0.074 120.543 120.570 -0.167 0.000 2.202 239 I HA -0.123 4.047 4.170 0.000 0.000 0.242 239 I C 2.374 178.472 176.117 -0.031 0.000 1.091 239 I CA 1.301 62.515 61.300 -0.144 0.000 1.368 239 I CB -0.606 37.264 38.000 -0.217 0.000 1.058 239 I HN 0.200 nan 8.210 nan 0.000 0.410 240 Y N 1.291 121.582 120.300 -0.015 0.000 2.114 240 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 240 Y C 2.706 178.608 175.900 0.002 0.000 1.165 240 Y CA 0.888 58.984 58.100 -0.006 0.000 1.148 240 Y CB -1.189 37.282 38.460 0.017 0.000 0.972 240 Y HN 0.263 nan 8.280 nan 0.000 0.504 241 Q N -1.236 118.658 119.800 0.157 0.000 2.364 241 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 241 Q C 2.407 178.440 176.000 0.055 0.000 0.970 241 Q CA 0.945 56.804 55.803 0.093 0.000 0.888 241 Q CB -0.903 27.874 28.738 0.065 0.000 0.951 241 Q HN 0.529 nan 8.270 nan 0.000 0.469 242 C N 0.362 119.687 119.300 0.041 0.000 2.419 242 C HA -0.088 4.373 4.460 0.000 0.000 0.281 242 C C 1.628 176.633 174.990 0.025 0.000 1.336 242 C CA -0.552 58.478 59.018 0.021 0.000 1.770 242 C CB -0.755 26.986 27.740 0.002 0.000 1.929 242 C HN 0.423 nan 8.230 nan 0.000 0.509 243 C N 1.826 121.150 119.300 0.041 0.000 2.727 243 C HA 0.090 4.550 4.460 0.000 0.000 0.401 243 C C 0.601 175.608 174.990 0.028 0.000 1.294 243 C CA -0.306 58.731 59.018 0.032 0.000 2.134 243 C CB -0.291 27.474 27.740 0.041 0.000 2.724 243 C HN 0.504 nan 8.230 nan 0.000 0.677 244 D N 1.767 122.179 120.400 0.020 0.000 2.338 244 D HA 0.398 5.039 4.640 0.000 0.000 0.255 244 D C -0.670 175.646 176.300 0.027 0.000 1.237 244 D CA 0.448 54.461 54.000 0.021 0.000 0.883 244 D CB 0.112 40.921 40.800 0.014 0.000 1.087 244 D HN 0.391 nan 8.370 nan 0.000 0.485 245 L N 2.191 123.434 121.223 0.034 0.000 2.388 245 L HA 0.575 4.915 4.340 0.000 0.000 0.264 245 L C 0.383 177.281 176.870 0.046 0.000 0.998 245 L CA -1.357 53.510 54.840 0.044 0.000 0.817 245 L CB 1.869 43.960 42.059 0.053 0.000 1.338 245 L HN 0.335 nan 8.230 nan 0.000 0.414 246 A N 2.353 125.207 122.820 0.056 0.000 2.555 246 A HA 0.234 4.554 4.320 0.000 0.000 0.233 246 A C -1.765 175.860 177.584 0.069 0.000 1.060 246 A CA -0.566 51.509 52.037 0.063 0.000 0.759 246 A CB -0.286 18.762 19.000 0.080 0.000 0.995 246 A HN 0.649 nan 8.150 nan 0.000 0.506 247 P HA -0.157 nan 4.420 nan 0.000 0.216 247 P C 1.046 178.380 177.300 0.056 0.000 1.150 247 P CA 1.623 64.752 63.100 0.048 0.000 0.837 247 P CB 0.175 31.899 31.700 0.039 0.000 0.786 248 E N -0.732 119.529 120.200 0.100 0.000 2.152 248 E HA -0.082 4.268 4.350 0.000 0.000 0.192 248 E C 2.079 178.762 176.600 0.138 0.000 0.983 248 E CA 0.888 57.367 56.400 0.132 0.000 0.818 248 E CB -0.427 29.451 29.700 0.297 0.000 0.758 248 E HN 0.145 nan 8.360 nan 0.000 0.467 249 A N 1.811 124.745 122.820 0.189 0.000 1.877 249 A HA -0.213 4.107 4.320 0.000 0.000 0.216 249 A C 2.071 179.705 177.584 0.082 0.000 1.186 249 A CA 1.276 53.422 52.037 0.182 0.000 0.620 249 A CB -0.421 18.672 19.000 0.154 0.000 0.822 249 A HN 0.087 nan 8.150 nan 0.000 0.443 250 R N -1.100 119.435 120.500 0.058 0.000 2.091 250 R HA -0.217 4.123 4.340 0.000 0.000 0.238 250 R C 2.505 178.804 176.300 -0.000 0.000 1.136 250 R CA 1.838 57.960 56.100 0.037 0.000 0.959 250 R CB -0.323 29.996 30.300 0.032 0.000 0.856 250 R HN 0.679 nan 8.270 nan 0.000 0.437 251 Q N 0.603 120.381 119.800 -0.038 0.000 2.046 251 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 251 Q C 1.974 177.877 176.000 -0.162 0.000 0.975 251 Q CA 1.910 57.657 55.803 -0.094 0.000 0.836 251 Q CB -0.229 28.440 28.738 -0.116 0.000 0.896 251 Q HN 0.326 nan 8.270 nan 0.000 0.428 252 A N 0.216 122.889 122.820 -0.245 0.000 1.933 252 A HA -0.148 4.172 4.320 0.000 0.000 0.218 252 A C 2.126 179.620 177.584 -0.150 0.000 1.175 252 A CA 1.542 53.368 52.037 -0.351 0.000 0.628 252 A CB -0.758 17.887 19.000 -0.592 0.000 0.814 252 A HN 0.493 nan 8.150 nan 0.000 0.444 253 I N -0.687 119.863 120.570 -0.034 0.000 2.252 253 I HA -0.241 3.929 4.170 0.000 0.000 0.245 253 I C 2.541 178.693 176.117 0.059 0.000 1.102 253 I CA 1.772 63.109 61.300 0.062 0.000 1.385 253 I CB -0.213 37.855 38.000 0.114 0.000 1.064 253 I HN 0.379 nan 8.210 nan 0.000 0.414 254 K N 0.474 120.883 120.400 0.016 0.000 2.026 254 K HA -0.203 4.117 4.320 0.000 0.000 0.208 254 K C 2.371 178.948 176.600 -0.040 0.000 1.048 254 K CA 1.787 58.078 56.287 0.007 0.000 0.929 254 K CB -0.098 32.397 32.500 -0.009 0.000 0.713 254 K HN 0.106 nan 8.250 nan 0.000 0.439 255 S N 0.735 116.379 115.700 -0.093 0.000 2.356 255 S HA -0.093 4.377 4.470 0.000 0.000 0.223 255 S C 1.966 176.466 174.600 -0.167 0.000 1.032 255 S CA 1.176 59.298 58.200 -0.130 0.000 1.005 255 S CB -0.272 62.822 63.200 -0.177 0.000 0.867 255 S HN 0.340 nan 8.310 nan 0.000 0.449 256 L N 0.761 121.850 121.223 -0.225 0.000 2.042 256 L HA -0.121 4.220 4.340 0.000 0.000 0.210 256 L C 2.767 179.323 176.870 -0.523 0.000 1.076 256 L CA 1.606 56.178 54.840 -0.447 0.000 0.749 256 L CB -1.132 40.596 42.059 -0.551 0.000 0.893 256 L HN 0.339 nan 8.230 nan 0.000 0.432 257 T N -0.878 113.575 114.554 -0.168 0.000 2.622 257 T HA -0.174 4.177 4.350 0.000 0.000 0.266 257 T C 1.793 176.495 174.700 0.003 0.000 1.047 257 T CA 1.345 63.485 62.100 0.065 0.000 1.159 257 T CB -0.151 68.822 68.868 0.175 0.000 0.863 257 T HN 0.311 nan 8.240 nan 0.000 0.422 258 E N 0.949 121.132 120.200 -0.027 0.000 2.106 258 E HA -0.041 4.309 4.350 0.000 0.000 0.192 258 E C 2.352 178.931 176.600 -0.036 0.000 0.984 258 E CA 0.961 57.349 56.400 -0.020 0.000 0.806 258 E CB -0.122 29.563 29.700 -0.025 0.000 0.750 258 E HN 0.463 nan 8.360 nan 0.000 0.458 259 R N -0.671 119.779 120.500 -0.084 0.000 2.206 259 R HA 0.113 4.453 4.340 0.000 0.000 0.198 259 R C 1.806 178.047 176.300 -0.097 0.000 0.986 259 R CA 0.244 56.296 56.100 -0.081 0.000 1.029 259 R CB 0.297 30.539 30.300 -0.097 0.000 0.966 259 R HN 0.039 nan 8.270 nan 0.000 0.487 260 L N -2.168 118.960 121.223 -0.158 0.000 2.775 260 L HA 0.191 4.531 4.340 0.000 0.000 0.175 260 L C 1.276 178.135 176.870 -0.018 0.000 1.110 260 L CA 0.781 55.531 54.840 -0.150 0.000 0.862 260 L CB -0.369 41.520 42.059 -0.285 0.000 1.381 260 L HN -0.130 nan 8.230 nan 0.000 0.499 261 Y N 0.441 120.752 120.300 0.018 0.000 2.181 261 Y HA -0.078 4.473 4.550 0.000 0.000 0.288 261 Y C 2.599 178.503 175.900 0.006 0.000 1.146 261 Y CA 1.500 59.619 58.100 0.032 0.000 1.164 261 Y CB -0.906 37.598 38.460 0.073 0.000 0.982 261 Y HN 0.138 nan 8.280 nan 0.000 0.515 262 I N -1.012 119.643 120.570 0.142 0.000 2.286 262 I HA -0.079 4.091 4.170 0.000 0.000 0.248 262 I C 1.268 177.388 176.117 0.006 0.000 1.115 262 I CA 1.438 62.778 61.300 0.066 0.000 1.392 262 I CB -0.310 37.721 38.000 0.052 0.000 1.065 262 I HN 0.310 nan 8.210 nan 0.000 0.418 263 G N -1.254 107.527 108.800 -0.032 0.000 2.324 263 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 263 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 263 G C -0.993 173.737 174.900 -0.284 0.000 1.297 263 G CA -0.153 44.851 45.100 -0.160 0.000 0.853 263 G HN 0.438 nan 8.290 nan 0.000 0.535 264 G N -0.977 107.361 108.800 -0.771 0.000 2.339 264 G HA2 0.650 4.610 3.960 0.000 0.000 0.302 264 G HA3 0.650 4.610 3.960 0.000 0.000 0.302 264 G C -3.488 170.806 174.900 -1.009 0.000 1.425 264 G CA 0.114 44.748 45.100 -0.777 0.000 0.899 264 G HN 0.782 nan 8.290 nan 0.000 0.619 265 P HA 0.511 nan 4.420 nan 0.000 0.274 265 P C -0.543 176.680 177.300 -0.128 0.000 1.231 265 P CA -0.233 62.770 63.100 -0.161 0.000 0.790 265 P CB 1.168 32.901 31.700 0.055 0.000 0.951 266 L N 1.763 122.962 121.223 -0.040 0.000 2.333 266 L HA 0.478 4.818 4.340 0.000 0.000 0.280 266 L C 0.253 177.142 176.870 0.030 0.000 1.004 266 L CA -0.238 54.602 54.840 0.001 0.000 0.820 266 L CB 1.882 43.990 42.059 0.081 0.000 1.247 266 L HN 0.271 nan 8.230 nan 0.000 0.416 267 T N 1.183 115.729 114.554 -0.012 0.000 2.841 267 T HA 0.352 4.702 4.350 0.000 0.000 0.283 267 T C -0.286 174.398 174.700 -0.025 0.000 1.000 267 T CA -0.860 61.232 62.100 -0.014 0.000 0.977 267 T CB 1.574 70.416 68.868 -0.043 0.000 0.979 267 T HN 0.638 nan 8.240 nan 0.000 0.446 268 N N 0.589 119.290 118.700 0.000 0.000 2.379 268 N HA 0.148 4.888 4.740 0.000 0.000 0.260 268 N C 1.390 176.893 175.510 -0.012 0.000 1.254 268 N CA -0.402 52.648 53.050 0.001 0.000 0.958 268 N CB 0.229 38.725 38.487 0.016 0.000 1.208 268 N HN 0.458 nan 8.380 nan 0.000 0.532 269 S N -0.950 114.752 115.700 0.003 0.000 2.469 269 S HA -0.107 4.363 4.470 0.000 0.000 0.238 269 S C 1.040 175.637 174.600 -0.005 0.000 0.998 269 S CA 0.704 58.907 58.200 0.006 0.000 0.957 269 S CB -0.435 62.782 63.200 0.029 0.000 0.764 269 S HN 0.643 nan 8.310 nan 0.000 0.514 270 K N 0.638 121.036 120.400 -0.003 0.000 2.426 270 K HA 0.250 4.570 4.320 0.000 0.000 0.193 270 K C 1.253 177.845 176.600 -0.012 0.000 1.028 270 K CA 0.392 56.675 56.287 -0.006 0.000 1.047 270 K CB -0.129 32.371 32.500 0.001 0.000 0.821 270 K HN 0.550 nan 8.250 nan 0.000 0.513 271 G N 1.745 110.535 108.800 -0.018 0.000 2.141 271 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 271 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 271 G C -0.310 174.586 174.900 -0.007 0.000 0.982 271 G CA -0.192 44.894 45.100 -0.022 0.000 0.662 271 G HN 0.329 nan 8.290 nan 0.000 0.527 272 Q N 0.190 119.992 119.800 0.004 0.000 2.259 272 Q HA 0.320 4.661 4.340 0.000 0.000 0.249 272 Q C 0.470 176.488 176.000 0.031 0.000 0.914 272 Q CA -0.533 55.281 55.803 0.018 0.000 0.904 272 Q CB 0.965 29.717 28.738 0.023 0.000 1.213 272 Q HN 0.412 nan 8.270 nan 0.000 0.428 273 N N 1.698 120.424 118.700 0.042 0.000 2.452 273 N HA -0.015 4.725 4.740 0.000 0.000 0.266 273 N C -0.288 175.279 175.510 0.096 0.000 1.209 273 N CA -0.326 52.762 53.050 0.063 0.000 0.929 273 N CB 0.542 39.067 38.487 0.064 0.000 1.063 273 N HN 0.615 nan 8.380 nan 0.000 0.472 274 C N 2.926 122.305 119.300 0.131 0.000 2.780 274 C HA 0.416 4.876 4.460 0.000 0.000 0.267 274 C C 1.214 176.398 174.990 0.323 0.000 1.266 274 C CA 0.435 59.586 59.018 0.222 0.000 1.709 274 C CB -1.068 26.822 27.740 0.250 0.000 1.975 274 C HN 0.986 nan 8.230 nan 0.000 0.582 275 G N -0.863 108.056 108.800 0.198 0.000 2.247 275 G HA2 0.176 4.136 3.960 0.000 0.000 0.229 275 G HA3 0.176 4.136 3.960 0.000 0.000 0.229 275 G C -1.893 173.067 174.900 0.099 0.000 1.345 275 G CA -0.413 44.764 45.100 0.129 0.000 1.100 275 G HN 0.069 nan 8.290 nan 0.000 0.473 276 Y N 0.789 120.985 120.300 -0.174 0.000 2.470 276 Y HA 0.752 5.302 4.550 0.000 0.000 0.341 276 Y C -0.011 175.744 175.900 -0.241 0.000 1.021 276 Y CA -0.808 57.197 58.100 -0.158 0.000 1.025 276 Y CB 1.945 40.325 38.460 -0.133 0.000 1.266 276 Y HN 0.719 nan 8.280 nan 0.000 0.448 277 R N 4.526 124.732 120.500 -0.489 0.000 2.407 277 R HA 0.556 4.896 4.340 0.000 0.000 0.303 277 R C -0.696 175.371 176.300 -0.388 0.000 0.981 277 R CA -0.570 55.231 56.100 -0.498 0.000 0.905 277 R CB 0.954 31.027 30.300 -0.379 0.000 1.099 277 R HN 0.934 nan 8.270 nan 0.000 0.459 278 R N 2.940 123.208 120.500 -0.387 0.000 2.668 278 R HA 0.211 4.551 4.340 0.000 0.000 0.435 278 R C -0.587 175.566 176.300 -0.245 0.000 1.059 278 R CA -0.305 55.673 56.100 -0.204 0.000 1.073 278 R CB 0.445 30.676 30.300 -0.115 0.000 1.401 278 R HN 0.784 nan 8.270 nan 0.000 0.590 279 C N -2.011 117.097 119.300 -0.320 0.000 3.295 279 C HA 0.608 5.068 4.460 0.000 0.000 0.370 279 C C -0.377 174.538 174.990 -0.125 0.000 1.974 279 C CA -1.491 57.385 59.018 -0.237 0.000 1.282 279 C CB 1.165 28.704 27.740 -0.336 0.000 2.380 279 C HN 0.317 nan 8.230 nan 0.000 0.443 280 R N 1.247 121.727 120.500 -0.034 0.000 2.484 280 R HA 0.497 4.837 4.340 0.000 0.000 0.293 280 R C 0.135 176.485 176.300 0.084 0.000 1.023 280 R CA 0.848 56.981 56.100 0.056 0.000 1.037 280 R CB -0.115 30.262 30.300 0.129 0.000 0.951 280 R HN 1.156 nan 8.270 nan 0.000 0.418 281 A N 3.639 126.519 122.820 0.100 0.000 2.409 281 A HA 0.201 4.521 4.320 0.000 0.000 0.262 281 A C 1.053 178.733 177.584 0.161 0.000 1.113 281 A CA 0.159 52.281 52.037 0.141 0.000 0.790 281 A CB 0.363 19.452 19.000 0.148 0.000 1.046 281 A HN 1.022 nan 8.150 nan 0.000 0.496 282 S N 2.141 117.952 115.700 0.185 0.000 2.461 282 S HA 0.067 4.537 4.470 0.000 0.000 0.228 282 S C 1.087 175.783 174.600 0.160 0.000 1.005 282 S CA 0.778 59.081 58.200 0.173 0.000 0.942 282 S CB 0.016 63.326 63.200 0.183 0.000 0.776 282 S HN 1.275 nan 8.310 nan 0.000 0.514 283 G N 2.028 110.945 108.800 0.196 0.000 4.637 283 G HA2 0.532 4.492 3.960 0.000 0.000 0.308 283 G HA3 0.532 4.492 3.960 0.000 0.000 0.308 283 G C -0.223 174.803 174.900 0.209 0.000 1.377 283 G CA -0.162 45.058 45.100 0.200 0.000 1.176 283 G HN 0.593 nan 8.290 nan 0.000 0.601 284 V N -2.087 117.930 119.914 0.172 0.000 3.046 284 V HA 0.578 4.698 4.120 0.000 0.000 0.316 284 V C 1.334 177.497 176.094 0.116 0.000 1.104 284 V CA -0.978 61.437 62.300 0.192 0.000 1.006 284 V CB 1.753 33.747 31.823 0.285 0.000 1.058 284 V HN 0.103 nan 8.190 nan 0.000 0.440 285 L N 2.537 123.842 121.223 0.137 0.000 2.079 285 L HA -0.060 4.280 4.340 0.000 0.000 0.210 285 L C 2.353 179.226 176.870 0.005 0.000 1.081 285 L CA 3.114 58.016 54.840 0.103 0.000 0.752 285 L CB -0.708 41.441 42.059 0.150 0.000 0.896 285 L HN 1.092 nan 8.230 nan 0.000 0.433 286 T N -5.635 108.839 114.554 -0.133 0.000 3.148 286 T HA -0.021 4.329 4.350 0.000 0.000 0.253 286 T C 1.586 176.223 174.700 -0.105 0.000 1.134 286 T CA 0.785 62.764 62.100 -0.201 0.000 1.051 286 T CB -0.824 67.768 68.868 -0.460 0.000 0.959 286 T HN 0.318 nan 8.240 nan 0.000 0.525 287 T N 2.069 116.592 114.554 -0.051 0.000 2.607 287 T HA -0.187 4.163 4.350 0.000 0.000 0.267 287 T C 2.190 176.907 174.700 0.027 0.000 1.049 287 T CA 1.840 63.950 62.100 0.016 0.000 1.162 287 T CB -0.777 68.126 68.868 0.058 0.000 0.863 287 T HN 0.537 nan 8.240 nan 0.000 0.424 288 S N -0.327 115.364 115.700 -0.015 0.000 2.348 288 S HA -0.169 4.301 4.470 0.000 0.000 0.221 288 S C 2.444 177.058 174.600 0.024 0.000 1.033 288 S CA 1.519 59.699 58.200 -0.033 0.000 1.010 288 S CB -0.949 62.118 63.200 -0.222 0.000 0.891 288 S HN 0.674 nan 8.310 nan 0.000 0.442 289 C N 1.140 120.427 119.300 -0.021 0.000 2.453 289 C HA 0.126 4.586 4.460 0.000 0.000 0.277 289 C C 2.850 177.885 174.990 0.075 0.000 1.262 289 C CA 1.046 60.070 59.018 0.010 0.000 1.718 289 C CB -1.778 25.944 27.740 -0.030 0.000 2.031 289 C HN 0.715 nan 8.230 nan 0.000 0.480 290 G N 0.412 109.268 108.800 0.094 0.000 2.418 290 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 290 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 290 G C 1.510 176.493 174.900 0.138 0.000 1.158 290 G CA 1.100 46.259 45.100 0.098 0.000 0.771 290 G HN 0.581 nan 8.290 nan 0.000 0.545 291 N N 0.326 119.118 118.700 0.154 0.000 2.120 291 N HA -0.068 4.672 4.740 0.000 0.000 0.188 291 N C 2.422 177.988 175.510 0.093 0.000 1.024 291 N CA 1.585 54.747 53.050 0.187 0.000 0.852 291 N CB -0.662 37.849 38.487 0.041 0.000 1.003 291 N HN 0.242 nan 8.380 nan 0.000 0.424 292 T N 1.485 116.098 114.554 0.098 0.000 2.674 292 T HA -0.013 4.337 4.350 0.000 0.000 0.265 292 T C 2.098 176.879 174.700 0.135 0.000 1.039 292 T CA 0.743 62.917 62.100 0.123 0.000 1.150 292 T CB -0.345 68.659 68.868 0.228 0.000 0.864 292 T HN 0.121 nan 8.240 nan 0.000 0.427 293 L N 0.704 121.980 121.223 0.088 0.000 2.012 293 L HA -0.135 4.205 4.340 0.000 0.000 0.210 293 L C 2.941 179.899 176.870 0.145 0.000 1.073 293 L CA 1.310 56.190 54.840 0.066 0.000 0.748 293 L CB -1.094 40.955 42.059 -0.017 0.000 0.891 293 L HN 0.294 nan 8.230 nan 0.000 0.431 294 T N -1.429 113.234 114.554 0.180 0.000 2.777 294 T HA -0.227 4.123 4.350 0.000 0.000 0.266 294 T C 2.017 176.916 174.700 0.332 0.000 1.040 294 T CA 1.434 63.678 62.100 0.240 0.000 1.141 294 T CB -0.474 68.567 68.868 0.288 0.000 0.868 294 T HN 0.463 nan 8.240 nan 0.000 0.444 295 C N 0.632 120.176 119.300 0.407 0.000 2.453 295 C HA -0.062 4.398 4.460 0.000 0.000 0.277 295 C C 2.396 177.537 174.990 0.251 0.000 1.262 295 C CA 0.406 59.650 59.018 0.376 0.000 1.718 295 C CB -1.410 26.427 27.740 0.163 0.000 2.031 295 C HN 0.648 nan 8.230 nan 0.000 0.480 296 Y N 1.076 121.435 120.300 0.099 0.000 2.165 296 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 296 Y C 2.164 178.080 175.900 0.026 0.000 1.155 296 Y CA 2.155 60.290 58.100 0.058 0.000 1.164 296 Y CB -0.523 37.955 38.460 0.030 0.000 0.978 296 Y HN 0.353 nan 8.280 nan 0.000 0.513 297 L N 0.994 122.288 121.223 0.118 0.000 1.994 297 L HA -0.171 4.169 4.340 0.000 0.000 0.208 297 L C 2.125 178.901 176.870 -0.156 0.000 1.071 297 L CA 1.997 56.798 54.840 -0.066 0.000 0.745 297 L CB -0.861 41.140 42.059 -0.097 0.000 0.892 297 L HN 0.126 nan 8.230 nan 0.000 0.431 298 K N -0.349 120.026 120.400 -0.041 0.000 2.057 298 K HA -0.083 4.237 4.320 0.000 0.000 0.207 298 K C 2.074 178.667 176.600 -0.013 0.000 1.049 298 K CA 1.367 57.629 56.287 -0.041 0.000 0.931 298 K CB -0.430 32.145 32.500 0.126 0.000 0.714 298 K HN 0.499 nan 8.250 nan 0.000 0.440 299 A N 1.207 124.021 122.820 -0.011 0.000 1.898 299 A HA -0.118 4.203 4.320 0.000 0.000 0.216 299 A C 2.246 179.831 177.584 0.001 0.000 1.181 299 A CA 1.626 53.674 52.037 0.019 0.000 0.620 299 A CB -0.514 18.580 19.000 0.157 0.000 0.819 299 A HN 0.163 nan 8.150 nan 0.000 0.442 300 S N 0.226 115.811 115.700 -0.192 0.000 2.365 300 S HA -0.151 4.319 4.470 0.000 0.000 0.225 300 S C 2.308 176.841 174.600 -0.111 0.000 1.039 300 S CA 1.452 59.506 58.200 -0.243 0.000 1.033 300 S CB -0.559 62.350 63.200 -0.485 0.000 0.887 300 S HN 0.816 nan 8.310 nan 0.000 0.447 301 A N 1.378 124.143 122.820 -0.092 0.000 1.933 301 A HA 0.131 4.452 4.320 0.000 0.000 0.218 301 A C 2.336 179.971 177.584 0.085 0.000 1.175 301 A CA 1.696 53.740 52.037 0.011 0.000 0.628 301 A CB -0.990 17.995 19.000 -0.025 0.000 0.814 301 A HN 0.530 nan 8.150 nan 0.000 0.444 302 A N -1.161 121.710 122.820 0.084 0.000 1.969 302 A HA -0.106 4.214 4.320 0.000 0.000 0.218 302 A C 2.251 179.856 177.584 0.035 0.000 1.169 302 A CA 1.487 53.471 52.037 -0.088 0.000 0.635 302 A CB -1.172 17.435 19.000 -0.655 0.000 0.810 302 A HN 0.584 nan 8.150 nan 0.000 0.445 303 C N -0.745 118.665 119.300 0.184 0.000 2.429 303 C HA -0.096 4.364 4.460 0.000 0.000 0.277 303 C C 2.883 177.891 174.990 0.030 0.000 1.262 303 C CA 1.158 60.312 59.018 0.227 0.000 1.733 303 C CB -1.285 26.544 27.740 0.149 0.000 2.010 303 C HN 0.606 nan 8.230 nan 0.000 0.483 304 R N 1.018 121.445 120.500 -0.121 0.000 2.075 304 R HA -0.061 4.279 4.340 0.000 0.000 0.232 304 R C 2.426 178.458 176.300 -0.445 0.000 1.126 304 R CA 1.500 57.392 56.100 -0.347 0.000 0.963 304 R CB -0.534 29.404 30.300 -0.603 0.000 0.858 304 R HN 0.529 nan 8.270 nan 0.000 0.435 305 A N 1.313 123.926 122.820 -0.344 0.000 1.940 305 A HA -0.100 4.221 4.320 0.000 0.000 0.219 305 A C 2.213 179.787 177.584 -0.017 0.000 1.176 305 A CA 1.776 53.762 52.037 -0.086 0.000 0.631 305 A CB -0.439 18.574 19.000 0.021 0.000 0.814 305 A HN 0.395 nan 8.150 nan 0.000 0.446 306 A N -1.395 121.430 122.820 0.008 0.000 2.218 306 A HA 0.283 4.603 4.320 0.000 0.000 0.209 306 A C 0.967 178.570 177.584 0.033 0.000 1.168 306 A CA 0.670 52.737 52.037 0.052 0.000 0.804 306 A CB -0.392 18.695 19.000 0.144 0.000 0.834 306 A HN 0.483 nan 8.150 nan 0.000 0.482 307 K N -1.014 119.389 120.400 0.004 0.000 3.071 307 K HA -0.173 4.148 4.320 0.000 0.000 0.262 307 K C -0.939 175.670 176.600 0.016 0.000 0.977 307 K CA 0.138 56.426 56.287 0.002 0.000 0.721 307 K CB -1.731 30.775 32.500 0.010 0.000 1.293 307 K HN 0.324 nan 8.250 nan 0.000 0.475 308 L N 1.691 122.933 121.223 0.032 0.000 2.455 308 L HA -0.012 4.329 4.340 0.000 0.000 0.272 308 L C 0.963 177.842 176.870 0.014 0.000 1.174 308 L CA 0.969 55.830 54.840 0.035 0.000 0.869 308 L CB 0.539 42.639 42.059 0.068 0.000 1.130 308 L HN 0.110 nan 8.230 nan 0.000 0.474 309 Q N 2.735 122.537 119.800 0.004 0.000 2.274 309 Q HA 0.107 4.447 4.340 0.000 0.000 0.256 309 Q C -0.189 175.799 176.000 -0.019 0.000 0.927 309 Q CA -0.368 55.431 55.803 -0.008 0.000 0.939 309 Q CB 0.821 29.552 28.738 -0.012 0.000 1.201 309 Q HN 0.500 nan 8.270 nan 0.000 0.426 310 D N 1.119 121.507 120.400 -0.019 0.000 2.812 310 D HA -0.179 4.461 4.640 0.000 0.000 0.237 310 D C -1.056 175.225 176.300 -0.032 0.000 1.162 310 D CA 0.246 54.230 54.000 -0.026 0.000 0.740 310 D CB -0.838 39.938 40.800 -0.040 0.000 1.000 310 D HN 0.512 nan 8.370 nan 0.000 0.416 311 C N 1.065 120.354 119.300 -0.017 0.000 2.593 311 C HA 0.527 4.987 4.460 0.000 0.000 0.409 311 C C 0.899 175.881 174.990 -0.013 0.000 1.304 311 C CA -0.032 58.973 59.018 -0.021 0.000 2.007 311 C CB 0.668 28.405 27.740 -0.006 0.000 2.614 311 C HN 0.481 nan 8.230 nan 0.000 0.585 312 T N 5.341 119.877 114.554 -0.030 0.000 2.841 312 T HA 0.450 4.800 4.350 0.000 0.000 0.285 312 T C -0.448 174.258 174.700 0.011 0.000 0.991 312 T CA -0.238 61.870 62.100 0.014 0.000 0.966 312 T CB 1.056 69.907 68.868 -0.029 0.000 0.962 312 T HN 0.542 nan 8.240 nan 0.000 0.438 313 M N 3.090 122.742 119.600 0.086 0.000 2.423 313 M HA 0.624 5.104 4.480 0.000 0.000 0.335 313 M C -1.184 175.230 176.300 0.190 0.000 1.177 313 M CA -1.006 54.339 55.300 0.075 0.000 1.038 313 M CB 1.662 34.300 32.600 0.063 0.000 1.641 313 M HN 0.344 nan 8.290 nan 0.000 0.455 314 L N 3.706 125.004 121.223 0.125 0.000 2.404 314 L HA 0.668 5.008 4.340 0.000 0.000 0.272 314 L C -1.578 175.309 176.870 0.030 0.000 0.980 314 L CA -0.485 54.438 54.840 0.139 0.000 0.836 314 L CB 1.751 43.918 42.059 0.181 0.000 1.238 314 L HN 0.454 nan 8.230 nan 0.000 0.408 315 V N 4.310 124.226 119.914 0.003 0.000 2.483 315 V HA 0.546 4.667 4.120 0.000 0.000 0.297 315 V C -0.683 175.261 176.094 -0.250 0.000 1.027 315 V CA -0.611 61.666 62.300 -0.038 0.000 0.855 315 V CB 1.805 33.700 31.823 0.120 0.000 0.995 315 V HN 0.781 nan 8.190 nan 0.000 0.424 316 N N 3.930 122.406 118.700 -0.372 0.000 2.776 316 N HA 0.605 5.345 4.740 0.000 0.000 0.245 316 N C 0.681 176.035 175.510 -0.260 0.000 1.121 316 N CA 0.543 53.118 53.050 -0.792 0.000 0.852 316 N CB 1.626 39.500 38.487 -1.022 0.000 1.142 316 N HN 1.053 nan 8.380 nan 0.000 0.514 317 G N 2.368 111.194 108.800 0.043 0.000 2.596 317 G HA2 -0.417 3.543 3.960 0.000 0.000 0.304 317 G HA3 -0.417 3.543 3.960 0.000 0.000 0.304 317 G C 0.603 175.361 174.900 -0.237 0.000 1.189 317 G CA 0.772 45.896 45.100 0.040 0.000 0.986 317 G HN 0.594 nan 8.290 nan 0.000 0.548 318 D N 1.239 121.407 120.400 -0.386 0.000 2.349 318 D HA 0.111 4.751 4.640 0.000 0.000 0.224 318 D C 0.511 176.680 176.300 -0.219 0.000 1.029 318 D CA 0.924 54.517 54.000 -0.678 0.000 0.879 318 D CB -0.097 40.294 40.800 -0.681 0.000 0.906 318 D HN 0.410 nan 8.370 nan 0.000 0.528 319 D N 0.597 120.924 120.400 -0.121 0.000 2.313 319 D HA 0.279 4.919 4.640 0.000 0.000 0.239 319 D C -0.992 175.288 176.300 -0.033 0.000 1.142 319 D CA -0.562 53.410 54.000 -0.046 0.000 0.847 319 D CB 0.987 41.752 40.800 -0.058 0.000 1.082 319 D HN 0.055 nan 8.370 nan 0.000 0.480 320 L N 5.096 126.346 121.223 0.045 0.000 2.385 320 L HA 0.542 4.882 4.340 0.000 0.000 0.273 320 L C -1.677 175.192 176.870 -0.001 0.000 0.990 320 L CA -0.671 54.202 54.840 0.055 0.000 0.821 320 L CB 1.909 44.069 42.059 0.168 0.000 1.279 320 L HN 0.136 nan 8.230 nan 0.000 0.412 321 V N 5.867 125.733 119.914 -0.080 0.000 2.789 321 V HA 0.778 4.898 4.120 0.000 0.000 0.311 321 V C -1.336 174.581 176.094 -0.296 0.000 1.073 321 V CA -0.382 61.801 62.300 -0.194 0.000 0.921 321 V CB 2.427 34.174 31.823 -0.127 0.000 1.009 321 V HN 0.599 nan 8.190 nan 0.000 0.426 322 V N 7.476 127.029 119.914 -0.601 0.000 2.540 322 V HA 0.593 4.713 4.120 0.000 0.000 0.302 322 V C -0.385 175.459 176.094 -0.417 0.000 1.035 322 V CA -0.468 61.478 62.300 -0.590 0.000 0.873 322 V CB 1.802 33.038 31.823 -0.978 0.000 0.992 322 V HN 0.743 nan 8.190 nan 0.000 0.428 323 I N 4.793 125.243 120.570 -0.200 0.000 2.474 323 I HA 0.770 4.941 4.170 0.000 0.000 0.294 323 I C -0.078 175.975 176.117 -0.105 0.000 1.005 323 I CA -0.363 60.878 61.300 -0.099 0.000 1.113 323 I CB 1.789 39.773 38.000 -0.027 0.000 1.289 323 I HN 0.904 nan 8.210 nan 0.000 0.436 324 C N 2.262 121.500 119.300 -0.102 0.000 3.316 324 C HA 0.539 4.999 4.460 0.000 0.000 0.360 324 C C -0.860 174.060 174.990 -0.117 0.000 1.560 324 C CA -0.906 58.061 59.018 -0.085 0.000 1.229 324 C CB 1.794 29.519 27.740 -0.025 0.000 1.823 324 C HN 0.648 nan 8.230 nan 0.000 0.440 325 E N 1.797 121.947 120.200 -0.084 0.000 2.259 325 E HA 0.334 4.684 4.350 0.000 0.000 0.281 325 E C 0.102 176.678 176.600 -0.039 0.000 1.037 325 E CA 0.467 56.817 56.400 -0.083 0.000 0.854 325 E CB 1.720 31.382 29.700 -0.063 0.000 1.051 325 E HN 0.711 nan 8.360 nan 0.000 0.409 326 S N 1.612 117.297 115.700 -0.026 0.000 2.576 326 S HA 0.317 4.788 4.470 0.000 0.000 0.276 326 S C 0.396 175.006 174.600 0.017 0.000 1.339 326 S CA 0.053 58.281 58.200 0.045 0.000 1.039 326 S CB 0.657 63.932 63.200 0.125 0.000 0.902 326 S HN 0.516 nan 8.310 nan 0.000 0.516 327 A N 3.108 125.946 122.820 0.030 0.000 2.594 327 A HA 0.653 4.973 4.320 0.000 0.000 0.287 327 A C 0.881 178.467 177.584 0.004 0.000 1.227 327 A CA 0.200 52.242 52.037 0.009 0.000 0.952 327 A CB -0.928 18.077 19.000 0.008 0.000 1.161 327 A HN 1.927 nan 8.150 nan 0.000 0.524 328 G N -0.941 107.861 108.800 0.004 0.000 2.690 328 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 328 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 328 G C 0.673 175.582 174.900 0.015 0.000 1.277 328 G CA 0.182 45.264 45.100 -0.029 0.000 0.799 328 G HN 1.239 nan 8.290 nan 0.000 0.613 329 T N -1.907 112.635 114.554 -0.021 0.000 2.803 329 T HA -0.204 4.147 4.350 0.000 0.000 0.269 329 T C 2.097 176.832 174.700 0.059 0.000 1.052 329 T CA 2.289 64.425 62.100 0.061 0.000 1.136 329 T CB -0.174 68.702 68.868 0.013 0.000 0.864 329 T HN 0.877 nan 8.240 nan 0.000 0.467 330 Q N 0.620 120.433 119.800 0.022 0.000 2.049 330 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 330 Q C 2.396 178.405 176.000 0.015 0.000 0.971 330 Q CA 1.239 57.051 55.803 0.015 0.000 0.833 330 Q CB 0.003 28.743 28.738 0.003 0.000 0.896 330 Q HN 0.555 nan 8.270 nan 0.000 0.434 331 E N 0.576 120.785 120.200 0.015 0.000 2.208 331 E HA -0.144 4.206 4.350 0.000 0.000 0.193 331 E C 1.497 178.105 176.600 0.013 0.000 0.988 331 E CA 0.899 57.306 56.400 0.011 0.000 0.828 331 E CB 0.044 29.750 29.700 0.009 0.000 0.763 331 E HN 0.476 nan 8.360 nan 0.000 0.478 332 D N 1.087 121.508 120.400 0.035 0.000 2.097 332 D HA -0.088 4.552 4.640 0.000 0.000 0.197 332 D C 1.935 178.220 176.300 -0.024 0.000 0.984 332 D CA 1.399 55.414 54.000 0.026 0.000 0.826 332 D CB -0.288 40.580 40.800 0.113 0.000 0.973 332 D HN 0.121 nan 8.370 nan 0.000 0.460 333 A N 1.132 123.953 122.820 0.001 0.000 1.908 333 A HA -0.085 4.235 4.320 0.000 0.000 0.218 333 A C 2.306 179.871 177.584 -0.032 0.000 1.181 333 A CA 2.373 54.397 52.037 -0.022 0.000 0.627 333 A CB -0.738 18.265 19.000 0.005 0.000 0.818 333 A HN 0.241 nan 8.150 nan 0.000 0.445 334 A N -0.739 122.072 122.820 -0.015 0.000 1.898 334 A HA -0.052 4.268 4.320 0.000 0.000 0.216 334 A C 2.449 180.024 177.584 -0.016 0.000 1.181 334 A CA 2.014 54.044 52.037 -0.012 0.000 0.620 334 A CB -0.880 18.118 19.000 -0.004 0.000 0.819 334 A HN 0.445 nan 8.150 nan 0.000 0.442 335 S N -0.007 115.679 115.700 -0.024 0.000 2.368 335 S HA -0.092 4.378 4.470 0.000 0.000 0.225 335 S C 1.797 176.370 174.600 -0.045 0.000 1.030 335 S CA 1.452 59.639 58.200 -0.022 0.000 0.999 335 S CB -0.432 62.754 63.200 -0.024 0.000 0.844 335 S HN 0.512 nan 8.310 nan 0.000 0.459 336 L N 0.811 121.951 121.223 -0.139 0.000 2.141 336 L HA -0.053 4.287 4.340 0.000 0.000 0.209 336 L C 2.638 179.484 176.870 -0.040 0.000 1.094 336 L CA 1.076 55.772 54.840 -0.240 0.000 0.763 336 L CB -0.554 41.248 42.059 -0.428 0.000 0.908 336 L HN 0.265 nan 8.230 nan 0.000 0.437 337 R N -0.288 120.199 120.500 -0.021 0.000 2.081 337 R HA -0.111 4.229 4.340 0.000 0.000 0.235 337 R C 2.280 178.595 176.300 0.025 0.000 1.131 337 R CA 1.179 57.286 56.100 0.013 0.000 0.960 337 R CB -0.427 29.872 30.300 -0.002 0.000 0.856 337 R HN 0.190 nan 8.270 nan 0.000 0.436 338 V N 0.830 120.757 119.914 0.022 0.000 2.307 338 V HA -0.246 3.874 4.120 0.000 0.000 0.245 338 V C 1.968 178.073 176.094 0.018 0.000 1.045 338 V CA 1.741 64.048 62.300 0.012 0.000 1.024 338 V CB -0.633 31.200 31.823 0.016 0.000 0.651 338 V HN 0.206 nan 8.190 nan 0.000 0.449 339 F N 1.631 121.531 119.950 -0.083 0.000 2.063 339 F HA -0.295 4.232 4.527 0.000 0.000 0.298 339 F C 2.461 178.202 175.800 -0.098 0.000 1.109 339 F CA 2.552 60.498 58.000 -0.090 0.000 1.212 339 F CB -0.607 38.328 39.000 -0.109 0.000 0.973 339 F HN 0.128 nan 8.300 nan 0.000 0.480 340 T N -0.059 114.577 114.554 0.137 0.000 2.746 340 T HA -0.206 4.144 4.350 0.000 0.000 0.267 340 T C 1.692 176.379 174.700 -0.021 0.000 1.039 340 T CA 1.755 63.938 62.100 0.137 0.000 1.142 340 T CB -0.379 68.635 68.868 0.244 0.000 0.866 340 T HN 0.393 nan 8.240 nan 0.000 0.444 341 E N 1.005 121.173 120.200 -0.054 0.000 2.058 341 E HA -0.111 4.240 4.350 0.000 0.000 0.194 341 E C 2.555 179.020 176.600 -0.226 0.000 0.997 341 E CA 1.099 57.436 56.400 -0.104 0.000 0.801 341 E CB -0.265 29.388 29.700 -0.079 0.000 0.746 341 E HN 0.483 nan 8.360 nan 0.000 0.450 342 A N 1.222 123.855 122.820 -0.311 0.000 1.865 342 A HA -0.227 4.093 4.320 0.000 0.000 0.217 342 A C 2.171 179.308 177.584 -0.746 0.000 1.191 342 A CA 1.566 53.266 52.037 -0.562 0.000 0.623 342 A CB -0.428 18.302 19.000 -0.450 0.000 0.826 342 A HN 0.134 nan 8.150 nan 0.000 0.444 343 M N -0.261 119.036 119.600 -0.506 0.000 2.106 343 M HA -0.139 4.342 4.480 0.000 0.000 0.259 343 M C 2.199 178.427 176.300 -0.121 0.000 1.068 343 M CA 2.169 57.303 55.300 -0.276 0.000 1.100 343 M CB -2.055 30.318 32.600 -0.379 0.000 1.351 343 M HN 0.477 nan 8.290 nan 0.000 0.404 344 T N 0.036 114.519 114.554 -0.119 0.000 2.746 344 T HA -0.124 4.226 4.350 0.000 0.000 0.267 344 T C 1.999 176.633 174.700 -0.110 0.000 1.039 344 T CA 1.165 63.227 62.100 -0.063 0.000 1.142 344 T CB -0.197 68.643 68.868 -0.047 0.000 0.866 344 T HN 0.379 nan 8.240 nan 0.000 0.444 345 R N -0.016 120.345 120.500 -0.232 0.000 2.096 345 R HA -0.065 4.275 4.340 0.000 0.000 0.235 345 R C 1.831 178.041 176.300 -0.149 0.000 1.127 345 R CA 1.206 57.163 56.100 -0.238 0.000 0.968 345 R CB -0.305 29.782 30.300 -0.356 0.000 0.861 345 R HN 0.443 nan 8.270 nan 0.000 0.440 346 Y N 0.179 120.420 120.300 -0.098 0.000 2.578 346 Y HA 0.055 4.606 4.550 0.000 0.000 0.297 346 Y C 0.903 176.751 175.900 -0.088 0.000 1.176 346 Y CA 0.002 58.030 58.100 -0.120 0.000 1.315 346 Y CB -0.300 38.113 38.460 -0.078 0.000 1.031 346 Y HN -0.006 nan 8.280 nan 0.000 0.524 347 S N -0.152 115.581 115.700 0.056 0.000 3.884 347 S HA -0.104 4.366 4.470 0.000 0.000 0.374 347 S C -0.108 174.509 174.600 0.028 0.000 0.971 347 S CA 0.408 58.630 58.200 0.037 0.000 1.152 347 S CB -1.436 61.778 63.200 0.022 0.000 0.877 347 S HN 0.784 nan 8.310 nan 0.000 0.491 348 A N 1.998 124.859 122.820 0.070 0.000 3.453 348 A HA 0.603 4.923 4.320 0.000 0.000 0.262 348 A C -2.334 175.391 177.584 0.235 0.000 1.026 348 A CA -0.703 51.411 52.037 0.128 0.000 0.938 348 A CB 0.950 20.061 19.000 0.185 0.000 1.246 348 A HN 0.469 nan 8.150 nan 0.000 0.546 349 P HA 0.330 nan 4.420 nan 0.000 0.274 349 P C -2.897 174.456 177.300 0.087 0.000 1.231 349 P CA -1.237 61.933 63.100 0.116 0.000 0.790 349 P CB 0.650 32.349 31.700 -0.003 0.000 0.951 350 P HA 0.080 nan 4.420 nan 0.000 0.274 350 P C 0.729 177.955 177.300 -0.123 0.000 1.231 350 P CA 0.120 63.098 63.100 -0.204 0.000 0.790 350 P CB 0.721 32.300 31.700 -0.201 0.000 0.951 351 G N 1.787 110.507 108.800 -0.133 0.000 2.658 351 G HA2 -0.003 3.957 3.960 0.000 0.000 0.217 351 G HA3 -0.003 3.957 3.960 0.000 0.000 0.217 351 G C -0.152 174.705 174.900 -0.072 0.000 1.319 351 G CA 0.162 45.218 45.100 -0.073 0.000 0.885 351 G HN 0.468 nan 8.290 nan 0.000 0.553 352 D N 2.423 122.779 120.400 -0.074 0.000 2.277 352 D HA 0.311 4.952 4.640 0.000 0.000 0.249 352 D C -2.144 174.111 176.300 -0.076 0.000 1.134 352 D CA -1.036 52.929 54.000 -0.057 0.000 0.863 352 D CB 1.471 42.250 40.800 -0.036 0.000 1.143 352 D HN 0.086 nan 8.370 nan 0.000 0.458 353 P HA 0.083 nan 4.420 nan 0.000 0.266 353 P C -2.428 174.868 177.300 -0.006 0.000 1.195 353 P CA -0.931 62.153 63.100 -0.027 0.000 0.768 353 P CB -0.325 31.370 31.700 -0.007 0.000 0.838 354 P HA 0.129 nan 4.420 nan 0.000 0.271 354 P C -0.596 176.697 177.300 -0.013 0.000 1.216 354 P CA 0.189 63.329 63.100 0.067 0.000 0.776 354 P CB 0.668 32.451 31.700 0.137 0.000 0.881 355 Q N 2.353 122.162 119.800 0.014 0.000 2.356 355 Q HA 0.451 4.791 4.340 0.000 0.000 0.270 355 Q C -2.495 173.495 176.000 -0.017 0.000 1.058 355 Q CA -2.241 53.554 55.803 -0.014 0.000 0.802 355 Q CB 1.528 30.270 28.738 0.008 0.000 1.303 355 Q HN 0.332 nan 8.270 nan 0.000 0.444 356 P HA 0.142 nan 4.420 nan 0.000 0.271 356 P C -0.489 176.632 177.300 -0.298 0.000 1.216 356 P CA 0.033 63.022 63.100 -0.185 0.000 0.771 356 P CB 0.865 32.440 31.700 -0.208 0.000 0.864 357 E N 1.898 121.882 120.200 -0.359 0.000 2.238 357 E HA 0.232 4.582 4.350 0.000 0.000 0.267 357 E C -0.538 175.875 176.600 -0.311 0.000 0.887 357 E CA -0.369 55.877 56.400 -0.257 0.000 0.769 357 E CB 1.531 31.196 29.700 -0.059 0.000 1.187 357 E HN 0.441 nan 8.360 nan 0.000 0.416 358 Y N -0.455 119.994 120.300 0.247 0.000 2.500 358 Y HA 0.167 4.717 4.550 0.000 0.000 0.246 358 Y C 0.342 176.493 175.900 0.418 0.000 1.146 358 Y CA -0.431 57.875 58.100 0.343 0.000 1.230 358 Y CB 1.009 39.570 38.460 0.168 0.000 1.214 358 Y HN 0.260 nan 8.280 nan 0.000 0.526 359 D N 0.717 121.285 120.400 0.281 0.000 2.414 359 D HA 0.121 4.761 4.640 0.000 0.000 0.232 359 D C 0.859 176.973 176.300 -0.311 0.000 1.070 359 D CA -0.265 53.771 54.000 0.059 0.000 0.839 359 D CB 1.674 42.501 40.800 0.046 0.000 1.079 359 D HN 0.115 nan 8.370 nan 0.000 0.521 360 L N 4.361 125.080 121.223 -0.840 0.000 2.081 360 L HA -0.124 4.216 4.340 0.000 0.000 0.212 360 L C 1.541 178.063 176.870 -0.581 0.000 1.080 360 L CA 1.963 56.058 54.840 -1.242 0.000 0.754 360 L CB -0.270 40.766 42.059 -1.705 0.000 0.893 360 L HN 0.501 nan 8.230 nan 0.000 0.433 361 E N -0.821 119.158 120.200 -0.369 0.000 2.409 361 E HA -0.122 4.228 4.350 0.000 0.000 0.198 361 E C 1.926 178.433 176.600 -0.155 0.000 1.024 361 E CA 0.722 56.992 56.400 -0.218 0.000 0.861 361 E CB -0.113 29.507 29.700 -0.134 0.000 0.788 361 E HN 0.557 nan 8.360 nan 0.000 0.521 362 L N 0.637 121.768 121.223 -0.153 0.000 2.567 362 L HA 0.194 4.534 4.340 0.000 0.000 0.225 362 L C 0.676 177.489 176.870 -0.095 0.000 1.119 362 L CA -0.161 54.624 54.840 -0.091 0.000 0.871 362 L CB 0.221 42.252 42.059 -0.047 0.000 1.036 362 L HN 0.035 nan 8.230 nan 0.000 0.459 363 I N 0.419 120.899 120.570 -0.150 0.000 2.396 363 I HA 0.058 4.228 4.170 0.000 0.000 0.289 363 I C 0.113 176.173 176.117 -0.094 0.000 1.056 363 I CA 0.291 61.518 61.300 -0.121 0.000 1.365 363 I CB 1.118 39.017 38.000 -0.168 0.000 1.407 363 I HN -0.062 nan 8.210 nan 0.000 0.509 364 T N 5.230 119.753 114.554 -0.051 0.000 2.767 364 T HA 0.483 4.834 4.350 0.000 0.000 0.284 364 T C -0.255 174.434 174.700 -0.018 0.000 0.973 364 T CA -0.610 61.474 62.100 -0.028 0.000 0.996 364 T CB 0.999 69.860 68.868 -0.011 0.000 0.927 364 T HN 0.740 nan 8.240 nan 0.000 0.456 365 S N 0.816 116.510 115.700 -0.011 0.000 2.543 365 S HA 0.387 4.857 4.470 0.000 0.000 0.271 365 S C -0.059 174.551 174.600 0.016 0.000 1.148 365 S CA -0.849 57.346 58.200 -0.009 0.000 0.914 365 S CB 0.442 63.619 63.200 -0.039 0.000 1.096 365 S HN 0.915 nan 8.310 nan 0.000 0.471 366 C N 2.457 121.769 119.300 0.021 0.000 3.899 366 C HA -0.158 4.303 4.460 0.000 0.000 0.297 366 C C 1.447 176.508 174.990 0.119 0.000 1.371 366 C CA 0.769 59.826 59.018 0.064 0.000 2.088 366 C CB -3.301 24.473 27.740 0.056 0.000 1.346 366 C HN 1.756 nan 8.230 nan 0.000 0.658 367 S N -1.741 114.013 115.700 0.091 0.000 3.319 367 S HA -0.214 4.256 4.470 0.000 0.000 0.319 367 S C 0.328 174.985 174.600 0.096 0.000 1.236 367 S CA 1.366 59.620 58.200 0.089 0.000 0.964 367 S CB -0.822 62.444 63.200 0.109 0.000 1.040 367 S HN 1.042 nan 8.310 nan 0.000 0.620 368 S N 1.765 117.528 115.700 0.106 0.000 2.599 368 S HA 0.743 5.213 4.470 0.000 0.000 0.287 368 S C -0.414 174.216 174.600 0.050 0.000 1.105 368 S CA -0.966 57.314 58.200 0.134 0.000 0.899 368 S CB 1.776 65.125 63.200 0.248 0.000 1.100 368 S HN 0.575 nan 8.310 nan 0.000 0.482 369 N N -0.522 118.198 118.700 0.033 0.000 2.284 369 N HA 0.433 5.173 4.740 0.000 0.000 0.289 369 N C -1.320 174.134 175.510 -0.093 0.000 1.179 369 N CA -0.598 52.422 53.050 -0.050 0.000 0.774 369 N CB 1.096 39.541 38.487 -0.069 0.000 1.548 369 N HN 0.320 nan 8.380 nan 0.000 0.473 370 V N 0.631 120.449 119.914 -0.159 0.000 2.637 370 V HA 0.295 4.415 4.120 0.000 0.000 0.296 370 V C 0.638 176.595 176.094 -0.230 0.000 1.046 370 V CA 0.209 62.387 62.300 -0.203 0.000 1.066 370 V CB 0.761 32.438 31.823 -0.243 0.000 0.968 370 V HN 0.862 nan 8.190 nan 0.000 0.483 371 S N 3.068 118.542 115.700 -0.376 0.000 2.720 371 S HA 0.775 5.245 4.470 0.000 0.000 0.287 371 S C -1.300 173.111 174.600 -0.316 0.000 1.168 371 S CA -0.499 57.488 58.200 -0.355 0.000 0.832 371 S CB 2.073 65.036 63.200 -0.395 0.000 1.166 371 S HN 0.613 nan 8.310 nan 0.000 0.493 372 V N 1.235 121.075 119.914 -0.123 0.000 2.656 372 V HA 0.960 5.080 4.120 0.000 0.000 0.307 372 V C -0.133 175.958 176.094 -0.004 0.000 1.051 372 V CA 0.328 62.556 62.300 -0.120 0.000 0.893 372 V CB 1.041 32.702 31.823 -0.270 0.000 0.999 372 V HN 1.263 nan 8.190 nan 0.000 0.426 373 A N 5.040 127.762 122.820 -0.165 0.000 2.566 373 A HA 0.854 5.174 4.320 0.000 0.000 0.291 373 A C -1.219 175.970 177.584 -0.658 0.000 1.278 373 A CA -0.590 51.207 52.037 -0.401 0.000 0.711 373 A CB 1.707 20.268 19.000 -0.732 0.000 1.332 373 A HN 0.893 nan 8.150 nan 0.000 0.478 374 H N 0.459 119.194 119.070 -0.559 0.000 2.600 374 H HA 0.371 4.927 4.556 0.000 0.000 0.357 374 H C -1.085 173.922 175.328 -0.534 0.000 1.106 374 H CA -0.468 55.253 56.048 -0.546 0.000 1.193 374 H CB 1.838 31.205 29.762 -0.660 0.000 1.594 374 H HN 0.903 nan 8.280 nan 0.000 0.526 375 D N 1.195 121.498 120.400 -0.161 0.000 2.440 375 D HA 0.162 4.802 4.640 0.000 0.000 0.269 375 D C 1.386 177.770 176.300 0.140 0.000 1.249 375 D CA -0.359 53.622 54.000 -0.033 0.000 1.055 375 D CB 0.308 41.092 40.800 -0.026 0.000 1.104 375 D HN 0.439 nan 8.370 nan 0.000 0.561 376 A N -0.338 122.566 122.820 0.140 0.000 1.908 376 A HA -0.154 4.167 4.320 0.000 0.000 0.218 376 A C 2.086 179.748 177.584 0.129 0.000 1.181 376 A CA 1.996 54.121 52.037 0.146 0.000 0.627 376 A CB -1.082 17.970 19.000 0.086 0.000 0.818 376 A HN 0.491 nan 8.150 nan 0.000 0.445 377 S N -1.455 114.301 115.700 0.093 0.000 2.603 377 S HA 0.302 4.772 4.470 0.000 0.000 0.229 377 S C 1.507 176.159 174.600 0.087 0.000 0.972 377 S CA 0.970 59.212 58.200 0.070 0.000 0.935 377 S CB -0.188 63.040 63.200 0.045 0.000 0.769 377 S HN 1.704 nan 8.310 nan 0.000 0.536 378 G N 1.872 110.755 108.800 0.140 0.000 2.179 378 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 378 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 378 G C 0.057 175.041 174.900 0.140 0.000 0.977 378 G CA 0.307 45.494 45.100 0.145 0.000 0.641 378 G HN 0.566 nan 8.290 nan 0.000 0.533 379 K N 1.163 121.603 120.400 0.068 0.000 2.349 379 K HA 0.409 4.729 4.320 0.000 0.000 0.288 379 K C 0.853 177.396 176.600 -0.096 0.000 1.058 379 K CA -0.746 55.544 56.287 0.006 0.000 0.953 379 K CB 0.274 32.769 32.500 -0.008 0.000 0.997 379 K HN 0.313 nan 8.250 nan 0.000 0.477 380 R N 2.105 122.492 120.500 -0.188 0.000 2.537 380 R HA 0.012 4.352 4.340 0.000 0.000 0.281 380 R C -0.321 175.748 176.300 -0.385 0.000 0.988 380 R CA 0.001 55.823 56.100 -0.463 0.000 1.077 380 R CB 0.733 30.766 30.300 -0.446 0.000 0.932 380 R HN 0.364 nan 8.270 nan 0.000 0.409 381 V N 4.982 124.637 119.914 -0.432 0.000 2.735 381 V HA 0.373 4.493 4.120 0.000 0.000 0.310 381 V C -1.355 174.570 176.094 -0.281 0.000 1.061 381 V CA -0.810 61.326 62.300 -0.273 0.000 0.913 381 V CB 1.598 33.330 31.823 -0.152 0.000 1.005 381 V HN 0.567 nan 8.190 nan 0.000 0.428 382 Y N 6.592 126.873 120.300 -0.031 0.000 2.310 382 Y HA 0.678 5.228 4.550 0.000 0.000 0.326 382 Y C -0.041 175.903 175.900 0.072 0.000 1.151 382 Y CA -0.037 58.046 58.100 -0.029 0.000 1.195 382 Y CB 1.414 39.824 38.460 -0.082 0.000 1.210 382 Y HN 0.742 nan 8.280 nan 0.000 0.483 383 Y N 0.368 120.730 120.300 0.103 0.000 2.670 383 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 383 Y C -2.351 173.602 175.900 0.088 0.000 1.185 383 Y CA -1.878 56.261 58.100 0.064 0.000 1.053 383 Y CB 0.838 39.311 38.460 0.022 0.000 1.298 383 Y HN 0.453 nan 8.280 nan 0.000 0.459 384 L N 2.151 123.462 121.223 0.145 0.000 2.295 384 L HA 0.749 5.089 4.340 0.000 0.000 0.285 384 L C -0.034 177.051 176.870 0.357 0.000 1.035 384 L CA 0.231 55.139 54.840 0.113 0.000 0.806 384 L CB 1.576 43.706 42.059 0.118 0.000 1.214 384 L HN 1.028 nan 8.230 nan 0.000 0.426 385 T N 4.156 118.880 114.554 0.284 0.000 2.742 385 T HA 0.861 5.212 4.350 0.000 0.000 0.282 385 T C -1.113 173.780 174.700 0.321 0.000 1.025 385 T CA -0.617 61.760 62.100 0.462 0.000 1.020 385 T CB 1.185 70.302 68.868 0.415 0.000 1.317 385 T HN 0.804 nan 8.240 nan 0.000 0.538 386 R N 0.438 121.053 120.500 0.192 0.000 2.733 386 R HA 0.493 4.833 4.340 0.000 0.000 0.272 386 R C -1.526 174.637 176.300 -0.228 0.000 1.029 386 R CA -0.992 55.080 56.100 -0.047 0.000 0.888 386 R CB 0.431 30.628 30.300 -0.173 0.000 1.251 386 R HN 0.498 nan 8.270 nan 0.000 0.464 387 D N 1.939 122.200 120.400 -0.232 0.000 2.450 387 D HA 0.060 4.700 4.640 0.000 0.000 0.247 387 D C -1.413 174.553 176.300 -0.556 0.000 1.162 387 D CA -1.429 52.384 54.000 -0.312 0.000 0.879 387 D CB 1.299 41.993 40.800 -0.176 0.000 1.163 387 D HN 0.362 nan 8.370 nan 0.000 0.472 388 P HA 0.022 nan 4.420 nan 0.000 0.249 388 P C 1.097 178.068 177.300 -0.549 0.000 1.229 388 P CA 0.074 62.497 63.100 -1.127 0.000 0.788 388 P CB 0.327 31.189 31.700 -1.395 0.000 1.072 389 T N -0.210 114.148 114.554 -0.327 0.000 2.684 389 T HA -0.123 4.227 4.350 0.000 0.000 0.267 389 T C 1.738 176.375 174.700 -0.105 0.000 1.036 389 T CA 2.318 64.324 62.100 -0.156 0.000 1.148 389 T CB -0.949 67.872 68.868 -0.080 0.000 0.863 389 T HN 0.209 nan 8.240 nan 0.000 0.436 390 T N 1.970 116.460 114.554 -0.107 0.000 2.770 390 T HA -0.020 4.330 4.350 0.000 0.000 0.263 390 T C -0.566 174.086 174.700 -0.080 0.000 1.039 390 T CA 0.939 63.003 62.100 -0.061 0.000 1.142 390 T CB -1.194 67.670 68.868 -0.006 0.000 0.868 390 T HN 0.309 nan 8.240 nan 0.000 0.435 391 P HA -0.061 nan 4.420 nan 0.000 0.216 391 P C 1.434 178.758 177.300 0.039 0.000 1.154 391 P CA 1.084 64.166 63.100 -0.031 0.000 0.865 391 P CB -0.176 31.447 31.700 -0.128 0.000 0.789 392 L N -1.689 119.516 121.223 -0.030 0.000 2.095 392 L HA -0.056 4.284 4.340 0.000 0.000 0.204 392 L C 2.520 179.432 176.870 0.070 0.000 1.080 392 L CA 1.205 56.064 54.840 0.031 0.000 0.759 392 L CB -1.207 40.833 42.059 -0.032 0.000 0.914 392 L HN -0.077 nan 8.230 nan 0.000 0.439 393 A N 0.579 123.426 122.820 0.045 0.000 1.892 393 A HA -0.251 4.069 4.320 0.000 0.000 0.218 393 A C 2.399 180.052 177.584 0.115 0.000 1.188 393 A CA 1.851 53.935 52.037 0.078 0.000 0.631 393 A CB -0.514 18.507 19.000 0.035 0.000 0.822 393 A HN 0.342 nan 8.150 nan 0.000 0.447 394 R N -0.818 119.723 120.500 0.069 0.000 2.073 394 R HA 0.013 4.353 4.340 0.000 0.000 0.229 394 R C 2.499 178.952 176.300 0.254 0.000 1.120 394 R CA 1.046 57.206 56.100 0.099 0.000 0.967 394 R CB -0.475 29.823 30.300 -0.004 0.000 0.862 394 R HN 0.506 nan 8.270 nan 0.000 0.436 395 A N 1.402 124.398 122.820 0.293 0.000 1.978 395 A HA -0.161 4.160 4.320 0.000 0.000 0.220 395 A C 2.342 180.178 177.584 0.420 0.000 1.170 395 A CA 1.793 54.123 52.037 0.489 0.000 0.636 395 A CB -0.563 18.759 19.000 0.536 0.000 0.810 395 A HN 0.410 nan 8.150 nan 0.000 0.448 396 A N -1.388 121.587 122.820 0.258 0.000 1.873 396 A HA -0.148 4.173 4.320 0.000 0.000 0.215 396 A C 2.093 179.795 177.584 0.197 0.000 1.186 396 A CA 1.260 53.404 52.037 0.179 0.000 0.616 396 A CB -0.865 18.222 19.000 0.145 0.000 0.823 396 A HN 0.807 nan 8.150 nan 0.000 0.442 397 W N 1.086 122.434 121.300 0.081 0.000 2.335 397 W HA -0.186 4.475 4.660 0.000 0.000 0.311 397 W C 1.753 178.323 176.519 0.086 0.000 1.213 397 W CA 2.122 59.501 57.345 0.057 0.000 1.274 397 W CB -0.339 29.137 29.460 0.026 0.000 1.148 397 W HN 0.557 nan 8.180 nan 0.000 0.498 398 E N -0.997 119.463 120.200 0.434 0.000 2.338 398 E HA -0.136 4.215 4.350 0.000 0.000 0.197 398 E C 1.951 178.735 176.600 0.306 0.000 1.007 398 E CA 1.485 58.118 56.400 0.388 0.000 0.849 398 E CB -0.203 29.784 29.700 0.477 0.000 0.774 398 E HN 0.098 nan 8.360 nan 0.000 0.506 399 T N 0.296 115.009 114.554 0.264 0.000 2.821 399 T HA -0.082 4.268 4.350 0.000 0.000 0.267 399 T C 1.785 176.467 174.700 -0.030 0.000 1.046 399 T CA 1.270 63.438 62.100 0.113 0.000 1.139 399 T CB 0.042 68.986 68.868 0.126 0.000 0.871 399 T HN 0.231 nan 8.240 nan 0.000 0.454 400 A N 0.146 122.916 122.820 -0.083 0.000 2.197 400 A HA 0.321 4.641 4.320 0.000 0.000 0.210 400 A C 0.979 178.443 177.584 -0.200 0.000 1.180 400 A CA -0.016 51.920 52.037 -0.169 0.000 0.846 400 A CB 0.448 19.310 19.000 -0.229 0.000 0.884 400 A HN 0.098 nan 8.150 nan 0.000 0.487 401 R N 0.218 120.621 120.500 -0.162 0.000 2.628 401 R HA 0.370 4.710 4.340 0.000 0.000 0.288 401 R C -1.598 174.685 176.300 -0.030 0.000 0.980 401 R CA -0.560 55.486 56.100 -0.091 0.000 0.891 401 R CB 0.887 31.173 30.300 -0.023 0.000 1.188 401 R HN 0.470 nan 8.270 nan 0.000 0.450 402 H N 0.813 119.951 119.070 0.113 0.000 2.848 402 H HA 0.143 4.699 4.556 0.000 0.000 0.317 402 H C 0.346 175.750 175.328 0.127 0.000 1.046 402 H CA 0.734 56.854 56.048 0.120 0.000 1.470 402 H CB 0.720 30.530 29.762 0.080 0.000 1.483 402 H HN 0.482 nan 8.280 nan 0.000 0.548 403 T N 1.115 115.805 114.554 0.227 0.000 2.887 403 T HA 0.202 4.552 4.350 0.000 0.000 0.288 403 T C -1.559 173.161 174.700 0.034 0.000 1.021 403 T CA -2.053 60.126 62.100 0.132 0.000 1.000 403 T CB 1.903 70.848 68.868 0.127 0.000 1.034 403 T HN 0.326 nan 8.240 nan 0.000 0.467 404 P HA -0.020 nan 4.420 nan 0.000 0.216 404 P C 0.144 177.286 177.300 -0.262 0.000 1.150 404 P CA 0.618 63.577 63.100 -0.235 0.000 0.843 404 P CB 0.005 31.512 31.700 -0.322 0.000 0.787 405 V N 1.645 121.460 119.914 -0.164 0.000 2.448 405 V HA 0.236 4.357 4.120 0.000 0.000 0.295 405 V C 0.048 176.073 176.094 -0.115 0.000 1.025 405 V CA -0.754 61.461 62.300 -0.141 0.000 0.859 405 V CB 1.611 33.367 31.823 -0.110 0.000 0.988 405 V HN 0.018 nan 8.190 nan 0.000 0.431 406 N N 3.008 121.592 118.700 -0.193 0.000 2.645 406 N HA 0.081 4.822 4.740 0.000 0.000 0.233 406 N C 1.314 176.585 175.510 -0.397 0.000 1.058 406 N CA 0.118 52.977 53.050 -0.318 0.000 0.942 406 N CB 1.696 39.828 38.487 -0.592 0.000 1.210 406 N HN 0.828 nan 8.380 nan 0.000 0.512 407 S N 2.172 117.769 115.700 -0.171 0.000 2.399 407 S HA -0.117 4.353 4.470 0.000 0.000 0.231 407 S C 1.871 176.431 174.600 -0.067 0.000 1.022 407 S CA 0.210 58.357 58.200 -0.089 0.000 0.983 407 S CB -0.407 62.791 63.200 -0.004 0.000 0.803 407 S HN 0.790 nan 8.310 nan 0.000 0.480 408 W N 1.400 122.618 121.300 -0.137 0.000 2.342 408 W HA -0.075 4.585 4.660 0.000 0.000 0.297 408 W C 1.712 178.146 176.519 -0.141 0.000 1.213 408 W CA 0.657 57.874 57.345 -0.214 0.000 1.251 408 W CB -1.012 27.954 29.460 -0.823 0.000 1.136 408 W HN 0.394 nan 8.180 nan 0.000 0.526 409 L N 2.746 123.374 121.223 -0.992 0.000 2.095 409 L HA 0.226 4.567 4.340 0.000 0.000 0.204 409 L C 2.676 179.354 176.870 -0.321 0.000 1.080 409 L CA 2.748 57.054 54.840 -0.891 0.000 0.759 409 L CB -1.339 39.917 42.059 -1.338 0.000 0.914 409 L HN 0.032 nan 8.230 nan 0.000 0.439 410 G N -0.397 108.240 108.800 -0.273 0.000 2.440 410 G HA2 -0.319 3.642 3.960 0.000 0.000 0.218 410 G HA3 -0.319 3.642 3.960 0.000 0.000 0.218 410 G C 1.475 176.391 174.900 0.027 0.000 1.154 410 G CA 0.854 45.883 45.100 -0.119 0.000 0.767 410 G HN 0.443 nan 8.290 nan 0.000 0.552 411 N N 0.559 119.331 118.700 0.120 0.000 2.120 411 N HA -0.031 4.709 4.740 0.000 0.000 0.188 411 N C 2.272 177.932 175.510 0.251 0.000 1.024 411 N CA 0.742 53.987 53.050 0.325 0.000 0.852 411 N CB -0.199 38.534 38.487 0.410 0.000 1.003 411 N HN 0.343 nan 8.380 nan 0.000 0.424 412 I N 0.873 121.549 120.570 0.175 0.000 2.226 412 I HA -0.235 3.935 4.170 0.000 0.000 0.245 412 I C 2.022 178.194 176.117 0.093 0.000 1.100 412 I CA 0.856 62.242 61.300 0.143 0.000 1.374 412 I CB -0.139 38.016 38.000 0.258 0.000 1.057 412 I HN 0.048 nan 8.210 nan 0.000 0.413 413 I N -0.087 120.545 120.570 0.102 0.000 2.113 413 I HA -0.310 3.860 4.170 0.000 0.000 0.238 413 I C 2.515 178.744 176.117 0.187 0.000 1.070 413 I CA 1.342 62.730 61.300 0.146 0.000 1.332 413 I CB -0.238 37.844 38.000 0.136 0.000 1.044 413 I HN 0.189 nan 8.210 nan 0.000 0.402 414 M N -0.794 118.850 119.600 0.072 0.000 2.254 414 M HA -0.117 4.363 4.480 0.000 0.000 0.265 414 M C 1.167 177.318 176.300 -0.248 0.000 1.066 414 M CA 1.731 56.978 55.300 -0.088 0.000 1.123 414 M CB -0.721 31.715 32.600 -0.273 0.000 1.388 414 M HN 0.214 nan 8.290 nan 0.000 0.425 415 Y N -0.558 119.743 120.300 0.002 0.000 2.720 415 Y HA 0.460 5.011 4.550 0.000 0.000 0.277 415 Y C 1.853 177.501 175.900 -0.420 0.000 1.144 415 Y CA -0.224 57.767 58.100 -0.181 0.000 1.221 415 Y CB -0.851 37.455 38.460 -0.256 0.000 1.163 415 Y HN 0.158 nan 8.280 nan 0.000 0.537 416 A N 1.110 123.730 122.820 -0.334 0.000 1.927 416 A HA -0.192 4.128 4.320 0.000 0.000 0.220 416 A C -0.342 176.941 177.584 -0.503 0.000 1.185 416 A CA 1.802 53.579 52.037 -0.432 0.000 0.639 416 A CB -1.466 17.240 19.000 -0.491 0.000 0.820 416 A HN 0.284 nan 8.150 nan 0.000 0.451 417 P HA 0.009 nan 4.420 nan 0.000 0.230 417 P C 0.624 177.645 177.300 -0.465 0.000 1.158 417 P CA 1.270 64.082 63.100 -0.481 0.000 0.769 417 P CB -0.488 30.959 31.700 -0.421 0.000 0.807 418 T N -1.981 112.301 114.554 -0.454 0.000 2.899 418 T HA 0.191 4.541 4.350 0.000 0.000 0.295 418 T C 1.281 175.560 174.700 -0.701 0.000 1.033 418 T CA -0.658 61.132 62.100 -0.517 0.000 1.084 418 T CB 0.643 69.032 68.868 -0.798 0.000 0.979 418 T HN -0.060 nan 8.240 nan 0.000 0.532 419 L N 0.845 121.565 121.223 -0.837 0.000 2.093 419 L HA 0.098 4.438 4.340 0.000 0.000 0.208 419 L C 2.381 178.922 176.870 -0.548 0.000 1.085 419 L CA 0.976 55.282 54.840 -0.891 0.000 0.755 419 L CB -1.308 40.061 42.059 -1.150 0.000 0.904 419 L HN 0.884 nan 8.230 nan 0.000 0.435 420 W N 0.186 121.275 121.300 -0.352 0.000 2.418 420 W HA 0.179 4.839 4.660 0.000 0.000 0.292 420 W C 2.106 178.485 176.519 -0.234 0.000 1.213 420 W CA 0.619 57.795 57.345 -0.282 0.000 1.283 420 W CB -1.175 28.158 29.460 -0.212 0.000 1.119 420 W HN 0.306 nan 8.180 nan 0.000 0.542 421 A N 1.807 124.165 122.820 -0.770 0.000 1.930 421 A HA -0.106 4.215 4.320 0.000 0.000 0.217 421 A C 2.245 179.670 177.584 -0.265 0.000 1.175 421 A CA 1.593 53.328 52.037 -0.502 0.000 0.627 421 A CB -0.672 17.878 19.000 -0.750 0.000 0.815 421 A HN 0.307 nan 8.150 nan 0.000 0.443 422 R N -1.113 119.149 120.500 -0.396 0.000 2.055 422 R HA 0.113 4.453 4.340 0.000 0.000 0.226 422 R C 2.266 178.383 176.300 -0.305 0.000 1.135 422 R CA 1.554 57.442 56.100 -0.354 0.000 0.959 422 R CB -0.325 29.628 30.300 -0.578 0.000 0.854 422 R HN 0.484 nan 8.270 nan 0.000 0.431 423 M N -0.202 119.071 119.600 -0.545 0.000 2.200 423 M HA -0.044 4.437 4.480 0.000 0.000 0.265 423 M C 1.874 178.075 176.300 -0.164 0.000 1.066 423 M CA 1.579 56.625 55.300 -0.424 0.000 1.127 423 M CB 0.063 32.345 32.600 -0.529 0.000 1.379 423 M HN 0.124 nan 8.290 nan 0.000 0.420 424 I N -0.773 119.571 120.570 -0.376 0.000 2.962 424 I HA -0.102 4.068 4.170 0.000 0.000 0.246 424 I C 2.085 178.021 176.117 -0.302 0.000 1.091 424 I CA 0.320 61.143 61.300 -0.796 0.000 1.469 424 I CB -0.231 37.250 38.000 -0.865 0.000 1.324 424 I HN 0.115 nan 8.210 nan 0.000 0.461 425 L N 0.228 121.459 121.223 0.013 0.000 2.017 425 L HA -0.227 4.113 4.340 0.000 0.000 0.208 425 L C 2.684 179.840 176.870 0.477 0.000 1.073 425 L CA 1.696 56.735 54.840 0.332 0.000 0.745 425 L CB -0.488 41.806 42.059 0.391 0.000 0.894 425 L HN 0.292 nan 8.230 nan 0.000 0.432 426 M N -0.819 119.020 119.600 0.399 0.000 2.067 426 M HA -0.192 4.288 4.480 0.000 0.000 0.260 426 M C 2.351 179.133 176.300 0.803 0.000 1.069 426 M CA 2.209 57.846 55.300 0.560 0.000 1.117 426 M CB -0.717 32.000 32.600 0.196 0.000 1.334 426 M HN 0.278 nan 8.290 nan 0.000 0.407 427 T N -1.220 113.786 114.554 0.753 0.000 2.635 427 T HA -0.256 4.095 4.350 0.000 0.000 0.267 427 T C 1.657 176.670 174.700 0.521 0.000 1.040 427 T CA 2.081 64.612 62.100 0.717 0.000 1.156 427 T CB -0.684 68.641 68.868 0.763 0.000 0.863 427 T HN 0.453 nan 8.240 nan 0.000 0.430 428 H N 0.504 119.769 119.070 0.324 0.000 2.267 428 H HA -0.034 4.523 4.556 0.000 0.000 0.297 428 H C 1.795 177.020 175.328 -0.171 0.000 1.080 428 H CA 1.659 57.762 56.048 0.092 0.000 1.278 428 H CB -0.570 29.107 29.762 -0.141 0.000 1.365 428 H HN 0.374 nan 8.280 nan 0.000 0.489 429 F N -1.278 118.616 119.950 -0.093 0.000 2.367 429 F HA 0.016 4.544 4.527 0.000 0.000 0.298 429 F C 1.964 177.573 175.800 -0.319 0.000 1.094 429 F CA 0.410 58.104 58.000 -0.509 0.000 1.409 429 F CB -0.407 37.863 39.000 -1.217 0.000 1.064 429 F HN 0.135 nan 8.300 nan 0.000 0.528 430 F N -0.653 119.383 119.950 0.143 0.000 2.186 430 F HA -0.186 4.341 4.527 0.000 0.000 0.299 430 F C 2.735 178.557 175.800 0.037 0.000 1.090 430 F CA 1.482 59.582 58.000 0.168 0.000 1.307 430 F CB -0.843 38.366 39.000 0.349 0.000 1.019 430 F HN -0.116 nan 8.300 nan 0.000 0.489 431 S N 0.493 116.270 115.700 0.128 0.000 2.359 431 S HA -0.200 4.270 4.470 0.000 0.000 0.224 431 S C 2.136 176.688 174.600 -0.079 0.000 1.035 431 S CA 1.532 59.732 58.200 -0.001 0.000 1.018 431 S CB -0.497 62.687 63.200 -0.026 0.000 0.876 431 S HN 0.319 nan 8.310 nan 0.000 0.448 432 I N 1.209 121.664 120.570 -0.192 0.000 2.226 432 I HA -0.193 3.978 4.170 0.000 0.000 0.245 432 I C 2.108 178.172 176.117 -0.089 0.000 1.100 432 I CA 1.202 62.382 61.300 -0.199 0.000 1.374 432 I CB -0.323 37.475 38.000 -0.336 0.000 1.057 432 I HN 0.318 nan 8.210 nan 0.000 0.413 433 L N -0.185 120.994 121.223 -0.073 0.000 2.156 433 L HA -0.163 4.178 4.340 0.000 0.000 0.208 433 L C 2.461 179.340 176.870 0.015 0.000 1.095 433 L CA 0.865 55.689 54.840 -0.026 0.000 0.770 433 L CB -0.470 41.542 42.059 -0.077 0.000 0.914 433 L HN 0.256 nan 8.230 nan 0.000 0.439 434 L N 0.051 121.292 121.223 0.032 0.000 1.994 434 L HA -0.200 4.140 4.340 0.000 0.000 0.208 434 L C 2.920 179.799 176.870 0.016 0.000 1.071 434 L CA 1.409 56.275 54.840 0.042 0.000 0.745 434 L CB -0.662 41.424 42.059 0.046 0.000 0.892 434 L HN 0.234 nan 8.230 nan 0.000 0.431 435 A N -1.031 121.786 122.820 -0.005 0.000 1.940 435 A HA -0.209 4.111 4.320 0.000 0.000 0.219 435 A C 2.123 179.706 177.584 -0.001 0.000 1.176 435 A CA 1.415 53.445 52.037 -0.012 0.000 0.631 435 A CB -0.291 18.691 19.000 -0.031 0.000 0.814 435 A HN 0.445 nan 8.150 nan 0.000 0.446 436 Q N -0.852 118.951 119.800 0.005 0.000 2.392 436 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 436 Q C -0.421 175.595 176.000 0.027 0.000 0.917 436 Q CA 0.428 56.243 55.803 0.020 0.000 0.939 436 Q CB 0.012 28.770 28.738 0.034 0.000 1.063 436 Q HN 0.780 nan 8.270 nan 0.000 0.516 437 E N 0.682 120.899 120.200 0.027 0.000 2.252 437 E HA -0.244 4.106 4.350 0.000 0.000 0.218 437 E C -0.199 176.426 176.600 0.041 0.000 1.253 437 E CA 0.244 56.665 56.400 0.035 0.000 0.705 437 E CB -1.013 28.705 29.700 0.029 0.000 1.172 437 E HN 0.437 nan 8.360 nan 0.000 0.369 438 Q N -0.472 119.355 119.800 0.046 0.000 2.135 438 Q HA 0.189 4.530 4.340 0.000 0.000 0.222 438 Q C 1.663 177.698 176.000 0.059 0.000 0.808 438 Q CA -0.243 55.592 55.803 0.054 0.000 1.049 438 Q CB 0.493 29.271 28.738 0.066 0.000 1.168 438 Q HN 0.396 nan 8.270 nan 0.000 0.483 439 L N 0.344 121.602 121.223 0.059 0.000 2.129 439 L HA -0.221 4.119 4.340 0.000 0.000 0.212 439 L C 1.930 178.849 176.870 0.082 0.000 1.087 439 L CA 1.524 56.407 54.840 0.071 0.000 0.757 439 L CB -0.044 42.086 42.059 0.118 0.000 0.896 439 L HN 0.263 nan 8.230 nan 0.000 0.434 440 E N -0.351 119.893 120.200 0.074 0.000 2.489 440 E HA -0.030 4.320 4.350 0.000 0.000 0.193 440 E C 0.633 177.270 176.600 0.062 0.000 1.057 440 E CA -0.073 56.368 56.400 0.069 0.000 0.866 440 E CB 0.392 30.128 29.700 0.059 0.000 0.916 440 E HN 0.107 nan 8.360 nan 0.000 0.500 441 K N 0.985 121.423 120.400 0.063 0.000 2.276 441 K HA 0.311 4.631 4.320 0.000 0.000 0.285 441 K C -0.782 175.857 176.600 0.065 0.000 1.062 441 K CA -0.344 55.979 56.287 0.060 0.000 0.918 441 K CB 0.914 33.450 32.500 0.060 0.000 1.055 441 K HN -0.001 nan 8.250 nan 0.000 0.477 442 A N 5.307 128.162 122.820 0.059 0.000 2.477 442 A HA 0.309 4.629 4.320 0.000 0.000 0.246 442 A C -0.465 177.149 177.584 0.050 0.000 1.078 442 A CA -0.123 51.949 52.037 0.057 0.000 0.770 442 A CB 0.128 19.166 19.000 0.064 0.000 1.011 442 A HN 0.761 nan 8.150 nan 0.000 0.494 443 L N 1.843 123.081 121.223 0.026 0.000 2.370 443 L HA 0.383 4.724 4.340 0.000 0.000 0.266 443 L C -0.875 175.971 176.870 -0.040 0.000 1.002 443 L CA -1.082 53.755 54.840 -0.006 0.000 0.818 443 L CB 2.120 44.159 42.059 -0.033 0.000 1.325 443 L HN 0.580 nan 8.230 nan 0.000 0.418 444 D N 1.282 121.659 120.400 -0.040 0.000 2.304 444 D HA 0.411 5.052 4.640 0.000 0.000 0.250 444 D C -0.430 175.794 176.300 -0.127 0.000 1.107 444 D CA -0.008 53.970 54.000 -0.037 0.000 0.885 444 D CB 1.414 42.211 40.800 -0.006 0.000 1.192 444 D HN 0.569 nan 8.370 nan 0.000 0.436 445 C N 0.745 119.975 119.300 -0.116 0.000 3.154 445 C HA 0.696 5.156 4.460 0.000 0.000 0.312 445 C C -0.680 174.261 174.990 -0.081 0.000 1.349 445 C CA -0.869 58.056 59.018 -0.156 0.000 1.518 445 C CB 1.400 28.996 27.740 -0.240 0.000 1.934 445 C HN 0.501 nan 8.230 nan 0.000 0.462 446 Q N 0.610 120.362 119.800 -0.081 0.000 2.333 446 Q HA 0.761 5.101 4.340 0.000 0.000 0.267 446 Q C -1.407 174.563 176.000 -0.050 0.000 1.012 446 Q CA -0.297 55.486 55.803 -0.034 0.000 0.824 446 Q CB 2.003 30.731 28.738 -0.017 0.000 1.290 446 Q HN 0.746 nan 8.270 nan 0.000 0.449 447 I N 2.955 123.503 120.570 -0.037 0.000 2.478 447 I HA 0.181 4.351 4.170 0.000 0.000 0.287 447 I C -1.012 175.116 176.117 0.018 0.000 1.042 447 I CA -0.704 60.504 61.300 -0.154 0.000 1.067 447 I CB 1.319 39.001 38.000 -0.529 0.000 1.233 447 I HN 0.665 nan 8.210 nan 0.000 0.431 448 Y N 5.138 125.496 120.300 0.097 0.000 3.396 448 Y HA -0.260 4.290 4.550 0.000 0.000 0.214 448 Y C 1.485 177.369 175.900 -0.026 0.000 1.203 448 Y CA 1.094 59.236 58.100 0.071 0.000 1.401 448 Y CB -2.053 36.462 38.460 0.091 0.000 1.409 448 Y HN 0.982 nan 8.280 nan 0.000 0.594 449 G N -2.318 106.571 108.800 0.147 0.000 2.225 449 G HA2 -0.001 3.959 3.960 0.000 0.000 0.254 449 G HA3 -0.001 3.959 3.960 0.000 0.000 0.254 449 G C 0.380 175.295 174.900 0.026 0.000 0.988 449 G CA 0.053 45.198 45.100 0.076 0.000 0.625 449 G HN 1.546 nan 8.290 nan 0.000 0.527 450 A N -0.515 122.308 122.820 0.006 0.000 2.306 450 A HA 0.665 4.985 4.320 0.000 0.000 0.314 450 A C 0.563 177.917 177.584 -0.383 0.000 1.164 450 A CA 0.356 52.224 52.037 -0.281 0.000 0.822 450 A CB 1.092 19.823 19.000 -0.448 0.000 1.130 450 A HN 1.517 nan 8.150 nan 0.000 0.496 451 C N 2.757 121.765 119.300 -0.487 0.000 2.435 451 C HA 0.723 5.184 4.460 0.000 0.000 0.375 451 C C -0.974 173.551 174.990 -0.774 0.000 1.281 451 C CA -0.374 58.441 59.018 -0.338 0.000 1.963 451 C CB -1.406 26.358 27.740 0.039 0.000 2.490 451 C HN 0.646 nan 8.230 nan 0.000 0.557 452 Y N 3.247 123.321 120.300 -0.376 0.000 2.425 452 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 452 Y C 0.429 176.177 175.900 -0.254 0.000 0.969 452 Y CA -0.347 57.494 58.100 -0.432 0.000 1.052 452 Y CB 1.758 39.939 38.460 -0.464 0.000 1.215 452 Y HN 0.614 nan 8.280 nan 0.000 0.451 453 S N 4.507 120.159 115.700 -0.079 0.000 2.452 453 S HA 0.629 5.099 4.470 0.000 0.000 0.284 453 S C -0.897 173.751 174.600 0.079 0.000 1.171 453 S CA -0.441 57.790 58.200 0.052 0.000 1.064 453 S CB -0.246 63.033 63.200 0.133 0.000 0.967 453 S HN 0.456 nan 8.310 nan 0.000 0.484 454 I N 4.093 124.696 120.570 0.055 0.000 2.498 454 I HA 0.365 4.535 4.170 0.000 0.000 0.290 454 I C -0.030 176.118 176.117 0.051 0.000 1.032 454 I CA -0.644 60.697 61.300 0.069 0.000 1.073 454 I CB 1.924 39.952 38.000 0.046 0.000 1.251 454 I HN 0.676 nan 8.210 nan 0.000 0.426 455 E N 6.985 127.227 120.200 0.071 0.000 2.194 455 E HA 0.207 4.557 4.350 0.000 0.000 0.284 455 E C -1.644 175.013 176.600 0.096 0.000 1.035 455 E CA -1.458 54.987 56.400 0.075 0.000 0.836 455 E CB 1.296 31.041 29.700 0.075 0.000 1.070 455 E HN 0.300 nan 8.360 nan 0.000 0.401 456 P HA -0.191 nan 4.420 nan 0.000 0.217 456 P C 0.961 178.421 177.300 0.267 0.000 1.148 456 P CA 1.118 64.306 63.100 0.147 0.000 0.828 456 P CB 0.224 31.947 31.700 0.039 0.000 0.783 457 L N -0.986 120.363 121.223 0.211 0.000 2.362 457 L HA -0.116 4.224 4.340 0.000 0.000 0.219 457 L C 1.361 178.327 176.870 0.160 0.000 1.134 457 L CA 1.125 56.098 54.840 0.222 0.000 0.807 457 L CB -0.654 41.500 42.059 0.158 0.000 0.927 457 L HN -0.048 nan 8.230 nan 0.000 0.447 458 D N -0.366 120.113 120.400 0.131 0.000 2.349 458 D HA -0.011 4.629 4.640 0.000 0.000 0.215 458 D C 2.276 178.633 176.300 0.094 0.000 1.016 458 D CA 0.358 54.407 54.000 0.081 0.000 0.870 458 D CB 0.206 41.039 40.800 0.054 0.000 0.917 458 D HN 0.244 nan 8.370 nan 0.000 0.524 459 L N 1.001 122.326 121.223 0.170 0.000 2.013 459 L HA -0.185 4.155 4.340 0.000 0.000 0.212 459 L C -0.463 176.509 176.870 0.170 0.000 1.073 459 L CA 1.633 56.591 54.840 0.198 0.000 0.753 459 L CB -1.462 40.790 42.059 0.322 0.000 0.890 459 L HN 0.077 nan 8.230 nan 0.000 0.432 460 P HA -0.199 nan 4.420 nan 0.000 0.216 460 P C 1.375 178.714 177.300 0.064 0.000 1.153 460 P CA 1.328 64.456 63.100 0.046 0.000 0.858 460 P CB 0.041 31.620 31.700 -0.201 0.000 0.789 461 Q N -0.913 118.877 119.800 -0.017 0.000 2.079 461 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 461 Q C 2.197 178.184 176.000 -0.022 0.000 0.974 461 Q CA 1.187 56.966 55.803 -0.039 0.000 0.840 461 Q CB -0.882 27.815 28.738 -0.067 0.000 0.898 461 Q HN 0.249 nan 8.270 nan 0.000 0.430 462 I N 0.185 120.745 120.570 -0.017 0.000 2.127 462 I HA -0.304 3.866 4.170 0.000 0.000 0.241 462 I C 2.037 178.166 176.117 0.021 0.000 1.075 462 I CA 1.326 62.587 61.300 -0.065 0.000 1.334 462 I CB -0.334 37.649 38.000 -0.029 0.000 1.040 462 I HN 0.196 nan 8.210 nan 0.000 0.405 463 I N 0.325 120.976 120.570 0.135 0.000 2.226 463 I HA -0.287 3.883 4.170 0.000 0.000 0.245 463 I C 2.659 178.832 176.117 0.094 0.000 1.100 463 I CA 1.401 62.807 61.300 0.176 0.000 1.374 463 I CB -0.454 37.627 38.000 0.136 0.000 1.057 463 I HN 0.319 nan 8.210 nan 0.000 0.413 464 E N 1.121 121.417 120.200 0.160 0.000 2.077 464 E HA -0.236 4.114 4.350 0.000 0.000 0.193 464 E C 2.389 179.006 176.600 0.028 0.000 0.989 464 E CA 1.056 57.533 56.400 0.129 0.000 0.800 464 E CB 0.136 29.940 29.700 0.174 0.000 0.746 464 E HN 0.312 nan 8.360 nan 0.000 0.452 465 R N 0.155 120.646 120.500 -0.014 0.000 2.066 465 R HA -0.056 4.284 4.340 0.000 0.000 0.232 465 R C 2.544 178.792 176.300 -0.087 0.000 1.131 465 R CA 0.854 56.916 56.100 -0.064 0.000 0.955 465 R CB -0.535 29.692 30.300 -0.121 0.000 0.851 465 R HN 0.329 nan 8.270 nan 0.000 0.432 466 L N -0.671 120.481 121.223 -0.117 0.000 2.131 466 L HA -0.077 4.263 4.340 0.000 0.000 0.206 466 L C 2.015 178.648 176.870 -0.395 0.000 1.087 466 L CA 1.073 55.765 54.840 -0.247 0.000 0.767 466 L CB -0.357 41.525 42.059 -0.295 0.000 0.917 466 L HN 0.266 nan 8.230 nan 0.000 0.441 467 H N -0.811 118.203 119.070 -0.093 0.000 2.855 467 H HA 0.298 4.854 4.556 0.000 0.000 0.259 467 H C 0.960 176.218 175.328 -0.118 0.000 0.972 467 H CA 0.764 56.739 56.048 -0.123 0.000 1.213 467 H CB 1.065 30.716 29.762 -0.186 0.000 1.451 467 H HN 0.284 nan 8.280 nan 0.000 0.484 468 G N 1.027 109.829 108.800 0.003 0.000 2.730 468 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 468 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 468 G C 0.561 175.445 174.900 -0.026 0.000 1.343 468 G CA -0.213 44.887 45.100 0.001 0.000 0.826 468 G HN 0.220 nan 8.290 nan 0.000 0.582 469 L N 0.736 122.007 121.223 0.079 0.000 2.447 469 L HA -0.078 4.262 4.340 0.000 0.000 0.225 469 L C 3.032 179.964 176.870 0.103 0.000 1.148 469 L CA 1.667 56.637 54.840 0.217 0.000 0.808 469 L CB -0.387 41.835 42.059 0.271 0.000 0.928 469 L HN 0.754 nan 8.230 nan 0.000 0.448 470 S N 0.229 115.924 115.700 -0.008 0.000 2.383 470 S HA -0.236 4.234 4.470 0.000 0.000 0.229 470 S C 2.167 176.681 174.600 -0.144 0.000 1.030 470 S CA 1.305 59.478 58.200 -0.045 0.000 1.002 470 S CB -0.050 63.120 63.200 -0.050 0.000 0.829 470 S HN 0.499 nan 8.310 nan 0.000 0.467 471 A N -0.004 122.619 122.820 -0.327 0.000 2.070 471 A HA 0.065 4.386 4.320 0.000 0.000 0.220 471 A C 1.488 178.814 177.584 -0.429 0.000 1.159 471 A CA 1.187 52.933 52.037 -0.486 0.000 0.656 471 A CB -0.768 17.817 19.000 -0.692 0.000 0.800 471 A HN 0.648 nan 8.150 nan 0.000 0.453 472 F N -0.800 119.161 119.950 0.018 0.000 2.765 472 F HA 0.203 4.731 4.527 0.000 0.000 0.302 472 F C 1.681 177.526 175.800 0.074 0.000 1.111 472 F CA 0.592 58.629 58.000 0.062 0.000 1.359 472 F CB 0.135 39.208 39.000 0.121 0.000 1.097 472 F HN 0.069 nan 8.300 nan 0.000 0.577 473 S N -0.507 115.288 115.700 0.159 0.000 2.787 473 S HA 0.309 4.779 4.470 0.000 0.000 0.255 473 S C 0.407 175.083 174.600 0.127 0.000 1.051 473 S CA -0.321 57.971 58.200 0.153 0.000 1.124 473 S CB 0.296 63.579 63.200 0.139 0.000 1.104 473 S HN 0.004 nan 8.310 nan 0.000 0.623 474 L N 3.621 124.843 121.223 -0.002 0.000 2.490 474 L HA 0.283 4.624 4.340 0.000 0.000 0.274 474 L C 0.442 177.257 176.870 -0.092 0.000 1.201 474 L CA 0.361 55.095 54.840 -0.178 0.000 0.869 474 L CB 0.032 41.845 42.059 -0.411 0.000 1.123 474 L HN 0.518 nan 8.230 nan 0.000 0.484 475 H N -1.243 117.674 119.070 -0.256 0.000 2.966 475 H HA 0.416 4.972 4.556 0.000 0.000 0.330 475 H C -0.195 175.032 175.328 -0.168 0.000 1.292 475 H CA -0.919 55.050 56.048 -0.131 0.000 1.127 475 H CB 1.181 30.947 29.762 0.007 0.000 1.863 475 H HN 0.390 nan 8.280 nan 0.000 0.543 476 S N -0.512 115.236 115.700 0.079 0.000 3.697 476 S HA -0.233 4.237 4.470 0.000 0.000 0.388 476 S C -0.532 174.111 174.600 0.071 0.000 0.941 476 S CA 0.455 58.699 58.200 0.074 0.000 1.247 476 S CB -2.490 60.668 63.200 -0.069 0.000 0.904 476 S HN 0.528 nan 8.310 nan 0.000 0.518 477 Y N 1.809 122.162 120.300 0.089 0.000 2.394 477 Y HA 0.248 4.798 4.550 0.000 0.000 0.351 477 Y C 1.472 177.435 175.900 0.106 0.000 1.272 477 Y CA 0.564 58.724 58.100 0.101 0.000 1.508 477 Y CB 0.336 38.844 38.460 0.081 0.000 1.369 477 Y HN 0.523 nan 8.280 nan 0.000 0.639 478 S N 0.696 116.562 115.700 0.276 0.000 2.592 478 S HA 0.202 4.672 4.470 0.000 0.000 0.271 478 S C -2.064 172.622 174.600 0.142 0.000 1.326 478 S CA -1.176 57.122 58.200 0.165 0.000 1.024 478 S CB 1.381 64.651 63.200 0.116 0.000 0.921 478 S HN 0.401 nan 8.310 nan 0.000 0.527 479 P HA 0.015 nan 4.420 nan 0.000 0.215 479 P C 1.720 179.061 177.300 0.068 0.000 1.153 479 P CA 1.625 64.772 63.100 0.079 0.000 0.853 479 P CB -0.457 31.280 31.700 0.062 0.000 0.788 480 G N -0.164 108.673 108.800 0.061 0.000 2.418 480 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 480 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 480 G C 1.672 176.604 174.900 0.052 0.000 1.158 480 G CA 0.880 46.008 45.100 0.046 0.000 0.771 480 G HN 0.262 nan 8.290 nan 0.000 0.545 481 E N 0.725 120.974 120.200 0.082 0.000 2.028 481 E HA -0.053 4.297 4.350 0.000 0.000 0.191 481 E C 2.438 179.088 176.600 0.083 0.000 0.988 481 E CA 0.815 57.278 56.400 0.105 0.000 0.799 481 E CB -0.436 29.380 29.700 0.193 0.000 0.755 481 E HN 0.471 nan 8.360 nan 0.000 0.447 482 I N 0.906 121.530 120.570 0.090 0.000 2.208 482 I HA -0.323 3.847 4.170 0.000 0.000 0.245 482 I C 1.881 178.024 176.117 0.042 0.000 1.097 482 I CA 1.283 62.619 61.300 0.060 0.000 1.363 482 I CB -0.439 37.608 38.000 0.079 0.000 1.051 482 I HN 0.169 nan 8.210 nan 0.000 0.413 483 N N 0.565 119.291 118.700 0.043 0.000 2.120 483 N HA -0.194 4.547 4.740 0.000 0.000 0.188 483 N C 1.864 177.383 175.510 0.016 0.000 1.024 483 N CA 1.114 54.182 53.050 0.030 0.000 0.852 483 N CB -0.419 38.086 38.487 0.030 0.000 1.003 483 N HN 0.319 nan 8.380 nan 0.000 0.424 484 R N 0.718 121.223 120.500 0.009 0.000 2.081 484 R HA -0.036 4.304 4.340 0.000 0.000 0.235 484 R C 1.769 178.046 176.300 -0.039 0.000 1.131 484 R CA 1.029 57.119 56.100 -0.017 0.000 0.960 484 R CB -0.195 30.091 30.300 -0.025 0.000 0.856 484 R HN -0.023 nan 8.270 nan 0.000 0.436 485 V N 1.115 121.012 119.914 -0.027 0.000 2.261 485 V HA -0.230 3.891 4.120 0.000 0.000 0.246 485 V C 2.520 178.605 176.094 -0.015 0.000 1.047 485 V CA 1.969 64.245 62.300 -0.040 0.000 1.015 485 V CB -0.911 30.914 31.823 0.004 0.000 0.642 485 V HN 0.571 nan 8.190 nan 0.000 0.446 486 A N -0.412 122.414 122.820 0.010 0.000 1.883 486 A HA -0.288 4.032 4.320 0.000 0.000 0.217 486 A C 2.581 180.179 177.584 0.023 0.000 1.186 486 A CA 2.513 54.566 52.037 0.027 0.000 0.624 486 A CB -0.986 18.035 19.000 0.035 0.000 0.822 486 A HN 0.503 nan 8.150 nan 0.000 0.444 487 S N -1.257 114.451 115.700 0.012 0.000 2.370 487 S HA -0.232 4.238 4.470 0.000 0.000 0.226 487 S C 2.090 176.696 174.600 0.009 0.000 1.033 487 S CA 1.720 59.927 58.200 0.012 0.000 1.011 487 S CB -1.014 62.188 63.200 0.003 0.000 0.852 487 S HN 0.802 nan 8.310 nan 0.000 0.457 488 C N 1.341 120.632 119.300 -0.015 0.000 2.425 488 C HA 0.065 4.526 4.460 0.000 0.000 0.277 488 C C 2.475 177.468 174.990 0.005 0.000 1.280 488 C CA 0.871 59.873 59.018 -0.027 0.000 1.744 488 C CB -1.713 25.971 27.740 -0.093 0.000 1.989 488 C HN 0.692 nan 8.230 nan 0.000 0.491 489 L N 0.308 121.541 121.223 0.017 0.000 2.141 489 L HA -0.058 4.282 4.340 0.000 0.000 0.209 489 L C 3.004 179.911 176.870 0.062 0.000 1.094 489 L CA 1.353 56.221 54.840 0.047 0.000 0.763 489 L CB -0.822 41.281 42.059 0.072 0.000 0.908 489 L HN 0.362 nan 8.230 nan 0.000 0.437 490 R N 0.498 121.037 120.500 0.065 0.000 2.075 490 R HA -0.168 4.172 4.340 0.000 0.000 0.232 490 R C 2.297 178.686 176.300 0.149 0.000 1.126 490 R CA 1.197 57.352 56.100 0.091 0.000 0.963 490 R CB -0.255 30.086 30.300 0.068 0.000 0.858 490 R HN 0.301 nan 8.270 nan 0.000 0.435 491 K N 1.230 121.697 120.400 0.112 0.000 2.026 491 K HA -0.106 4.215 4.320 0.000 0.000 0.208 491 K C 1.858 178.599 176.600 0.235 0.000 1.048 491 K CA 1.254 57.615 56.287 0.122 0.000 0.929 491 K CB 0.005 32.544 32.500 0.065 0.000 0.713 491 K HN 0.106 nan 8.250 nan 0.000 0.439 492 L N -0.262 121.066 121.223 0.176 0.000 2.558 492 L HA 0.150 4.491 4.340 0.000 0.000 0.225 492 L C 0.877 177.769 176.870 0.036 0.000 1.128 492 L CA 0.401 55.338 54.840 0.162 0.000 0.868 492 L CB 0.204 42.313 42.059 0.084 0.000 1.006 492 L HN 0.585 nan 8.230 nan 0.000 0.454 493 G N 0.895 109.662 108.800 -0.055 0.000 2.246 493 G HA2 -0.231 3.729 3.960 0.000 0.000 0.273 493 G HA3 -0.231 3.729 3.960 0.000 0.000 0.273 493 G C 0.054 174.833 174.900 -0.202 0.000 1.055 493 G CA 0.069 44.889 45.100 -0.467 0.000 0.851 493 G HN 0.097 nan 8.290 nan 0.000 0.500 494 V N 0.795 120.693 119.914 -0.026 0.000 2.583 494 V HA 0.346 4.466 4.120 0.000 0.000 0.287 494 V C -1.017 175.153 176.094 0.126 0.000 1.051 494 V CA -1.380 60.976 62.300 0.094 0.000 1.010 494 V CB 1.214 33.129 31.823 0.154 0.000 0.988 494 V HN 0.206 nan 8.190 nan 0.000 0.478 495 P HA 0.062 nan 4.420 nan 0.000 0.266 495 P C -2.440 174.966 177.300 0.178 0.000 1.186 495 P CA -0.533 62.585 63.100 0.030 0.000 0.767 495 P CB -0.244 31.299 31.700 -0.262 0.000 0.820 496 P HA 0.065 nan 4.420 nan 0.000 0.272 496 P C 0.780 178.233 177.300 0.255 0.000 1.223 496 P CA 0.008 63.199 63.100 0.151 0.000 0.784 496 P CB 0.679 32.424 31.700 0.076 0.000 0.923 497 L N 1.240 122.632 121.223 0.281 0.000 2.349 497 L HA -0.189 4.151 4.340 0.000 0.000 0.220 497 L C 2.736 179.790 176.870 0.307 0.000 1.130 497 L CA 1.379 56.428 54.840 0.348 0.000 0.791 497 L CB -0.796 41.377 42.059 0.189 0.000 0.918 497 L HN 0.475 nan 8.230 nan 0.000 0.444 498 R N -0.652 119.965 120.500 0.196 0.000 2.092 498 R HA -0.077 4.264 4.340 0.000 0.000 0.231 498 R C 1.945 178.324 176.300 0.132 0.000 1.119 498 R CA 1.181 57.373 56.100 0.154 0.000 0.970 498 R CB -0.901 29.451 30.300 0.087 0.000 0.864 498 R HN 0.109 nan 8.270 nan 0.000 0.440 499 V N 0.484 120.425 119.914 0.046 0.000 2.358 499 V HA -0.166 3.954 4.120 0.000 0.000 0.246 499 V C 1.897 177.967 176.094 -0.039 0.000 1.047 499 V CA 1.678 63.928 62.300 -0.085 0.000 1.035 499 V CB -0.647 31.004 31.823 -0.287 0.000 0.658 499 V HN 0.382 nan 8.190 nan 0.000 0.452 500 W N 0.082 121.489 121.300 0.178 0.000 2.388 500 W HA -0.102 4.558 4.660 0.000 0.000 0.294 500 W C 2.747 179.479 176.519 0.356 0.000 1.212 500 W CA 1.396 58.888 57.345 0.245 0.000 1.271 500 W CB -0.272 29.325 29.460 0.229 0.000 1.126 500 W HN 0.034 nan 8.180 nan 0.000 0.535 501 R N -0.317 120.532 120.500 0.583 0.000 2.091 501 R HA -0.242 4.099 4.340 0.000 0.000 0.238 501 R C 2.071 178.497 176.300 0.210 0.000 1.136 501 R CA 2.173 58.553 56.100 0.467 0.000 0.959 501 R CB -0.684 29.868 30.300 0.419 0.000 0.856 501 R HN 0.247 nan 8.270 nan 0.000 0.437 502 H N 0.209 119.337 119.070 0.096 0.000 2.293 502 H HA -0.045 4.511 4.556 0.000 0.000 0.300 502 H C 2.099 177.416 175.328 -0.017 0.000 1.082 502 H CA 2.172 58.225 56.048 0.008 0.000 1.308 502 H CB 0.097 29.848 29.762 -0.019 0.000 1.375 502 H HN 0.111 nan 8.280 nan 0.000 0.495 503 R N -0.254 120.281 120.500 0.059 0.000 2.091 503 R HA -0.130 4.211 4.340 0.000 0.000 0.238 503 R C 2.525 178.792 176.300 -0.054 0.000 1.136 503 R CA 1.135 57.232 56.100 -0.005 0.000 0.959 503 R CB -0.402 29.936 30.300 0.063 0.000 0.856 503 R HN 0.414 nan 8.270 nan 0.000 0.437 504 A N 1.176 124.011 122.820 0.026 0.000 1.972 504 A HA -0.158 4.162 4.320 0.000 0.000 0.219 504 A C 2.058 179.411 177.584 -0.384 0.000 1.169 504 A CA 1.104 53.041 52.037 -0.167 0.000 0.635 504 A CB -0.334 18.635 19.000 -0.052 0.000 0.810 504 A HN 0.236 nan 8.150 nan 0.000 0.446 505 R N -0.614 119.703 120.500 -0.304 0.000 2.091 505 R HA -0.118 4.222 4.340 0.000 0.000 0.238 505 R C 2.638 178.760 176.300 -0.297 0.000 1.136 505 R CA 1.556 57.475 56.100 -0.301 0.000 0.959 505 R CB -0.452 29.691 30.300 -0.262 0.000 0.856 505 R HN 0.574 nan 8.270 nan 0.000 0.437 506 S N 0.349 115.868 115.700 -0.301 0.000 2.345 506 S HA -0.093 4.377 4.470 0.000 0.000 0.220 506 S C 2.099 176.550 174.600 -0.249 0.000 1.031 506 S CA 1.221 59.272 58.200 -0.249 0.000 0.996 506 S CB -0.150 62.917 63.200 -0.221 0.000 0.882 506 S HN 0.108 nan 8.310 nan 0.000 0.445 507 V N 2.662 122.387 119.914 -0.314 0.000 2.287 507 V HA -0.185 3.935 4.120 0.000 0.000 0.248 507 V C 2.751 178.559 176.094 -0.477 0.000 1.053 507 V CA 2.343 64.409 62.300 -0.390 0.000 1.027 507 V CB -0.897 30.603 31.823 -0.538 0.000 0.646 507 V HN 0.501 nan 8.190 nan 0.000 0.447 508 R N 0.177 120.320 120.500 -0.595 0.000 2.080 508 R HA -0.206 4.134 4.340 0.000 0.000 0.236 508 R C 2.353 178.529 176.300 -0.207 0.000 1.137 508 R CA 1.902 57.766 56.100 -0.393 0.000 0.943 508 R CB -0.538 29.573 30.300 -0.315 0.000 0.846 508 R HN 0.483 nan 8.270 nan 0.000 0.431 509 A N 1.072 123.776 122.820 -0.192 0.000 1.908 509 A HA -0.192 4.128 4.320 0.000 0.000 0.218 509 A C 2.213 179.739 177.584 -0.096 0.000 1.181 509 A CA 1.654 53.614 52.037 -0.129 0.000 0.627 509 A CB -0.479 18.444 19.000 -0.128 0.000 0.818 509 A HN 0.400 nan 8.150 nan 0.000 0.445 510 R N -0.615 119.822 120.500 -0.104 0.000 2.081 510 R HA -0.044 4.296 4.340 0.000 0.000 0.235 510 R C 2.097 178.378 176.300 -0.032 0.000 1.131 510 R CA 1.483 57.545 56.100 -0.063 0.000 0.960 510 R CB -0.549 29.714 30.300 -0.063 0.000 0.856 510 R HN 0.506 nan 8.270 nan 0.000 0.436 511 L N 0.520 121.721 121.223 -0.036 0.000 2.017 511 L HA -0.206 4.135 4.340 0.000 0.000 0.208 511 L C 2.401 179.279 176.870 0.013 0.000 1.073 511 L CA 1.291 56.141 54.840 0.017 0.000 0.745 511 L CB -0.447 41.631 42.059 0.032 0.000 0.894 511 L HN 0.199 nan 8.230 nan 0.000 0.432 512 L N -0.884 120.330 121.223 -0.016 0.000 2.079 512 L HA -0.215 4.126 4.340 0.000 0.000 0.210 512 L C 2.466 179.330 176.870 -0.010 0.000 1.081 512 L CA 1.085 55.917 54.840 -0.015 0.000 0.752 512 L CB -0.404 41.633 42.059 -0.037 0.000 0.896 512 L HN 0.205 nan 8.230 nan 0.000 0.433 513 S N -0.956 114.734 115.700 -0.017 0.000 2.603 513 S HA -0.110 4.360 4.470 0.000 0.000 0.229 513 S C 1.578 176.177 174.600 -0.000 0.000 0.972 513 S CA 0.700 58.892 58.200 -0.013 0.000 0.935 513 S CB -0.069 63.118 63.200 -0.022 0.000 0.769 513 S HN 0.495 nan 8.310 nan 0.000 0.536 514 Q N 0.166 119.972 119.800 0.011 0.000 2.281 514 Q HA 0.307 4.648 4.340 0.000 0.000 0.215 514 Q C 1.179 177.194 176.000 0.025 0.000 0.867 514 Q CA 0.123 55.939 55.803 0.021 0.000 0.940 514 Q CB 0.649 29.409 28.738 0.035 0.000 1.111 514 Q HN 0.494 nan 8.270 nan 0.000 0.513 515 G N 0.718 109.531 108.800 0.022 0.000 2.749 515 G HA2 -0.189 3.771 3.960 0.000 0.000 0.242 515 G HA3 -0.189 3.771 3.960 0.000 0.000 0.242 515 G C 0.521 175.442 174.900 0.034 0.000 1.364 515 G CA -0.206 44.908 45.100 0.023 0.000 0.888 515 G HN 0.683 nan 8.290 nan 0.000 0.566 516 G N -0.912 107.906 108.800 0.031 0.000 2.614 516 G HA2 -0.301 3.659 3.960 0.000 0.000 0.303 516 G HA3 -0.301 3.659 3.960 0.000 0.000 0.303 516 G C 1.236 176.162 174.900 0.044 0.000 1.270 516 G CA 1.486 46.606 45.100 0.034 0.000 0.988 516 G HN 1.409 nan 8.290 nan 0.000 0.551 517 R N 0.356 120.887 120.500 0.051 0.000 2.120 517 R HA 0.048 4.388 4.340 0.000 0.000 0.234 517 R C 3.213 179.569 176.300 0.094 0.000 1.123 517 R CA 1.840 57.978 56.100 0.064 0.000 0.975 517 R CB -0.592 29.751 30.300 0.071 0.000 0.866 517 R HN 0.653 nan 8.270 nan 0.000 0.446 518 A N 1.284 124.166 122.820 0.103 0.000 1.877 518 A HA -0.137 4.183 4.320 0.000 0.000 0.216 518 A C 2.370 180.013 177.584 0.098 0.000 1.186 518 A CA 1.762 53.877 52.037 0.129 0.000 0.620 518 A CB -0.630 18.437 19.000 0.113 0.000 0.822 518 A HN 0.390 nan 8.150 nan 0.000 0.443 519 A N -1.017 121.843 122.820 0.067 0.000 1.972 519 A HA -0.060 4.260 4.320 0.000 0.000 0.219 519 A C 2.256 179.877 177.584 0.063 0.000 1.169 519 A CA 2.212 54.277 52.037 0.048 0.000 0.635 519 A CB -1.201 17.818 19.000 0.032 0.000 0.810 519 A HN 0.457 nan 8.150 nan 0.000 0.446 520 T N -0.760 113.840 114.554 0.077 0.000 2.788 520 T HA -0.183 4.167 4.350 0.000 0.000 0.268 520 T C 1.894 176.653 174.700 0.099 0.000 1.044 520 T CA 1.516 63.681 62.100 0.107 0.000 1.139 520 T CB -0.700 68.187 68.868 0.031 0.000 0.867 520 T HN 0.582 nan 8.240 nan 0.000 0.454 521 C N 1.467 120.804 119.300 0.061 0.000 2.432 521 C HA 0.041 4.501 4.460 0.000 0.000 0.277 521 C C 3.130 178.143 174.990 0.038 0.000 1.249 521 C CA 0.471 59.489 59.018 -0.001 0.000 1.725 521 C CB -1.563 26.188 27.740 0.019 0.000 2.028 521 C HN 0.725 nan 8.230 nan 0.000 0.477 522 G N 0.276 109.136 108.800 0.101 0.000 2.459 522 G HA2 -0.308 3.653 3.960 0.000 0.000 0.217 522 G HA3 -0.308 3.653 3.960 0.000 0.000 0.217 522 G C 1.619 176.559 174.900 0.067 0.000 1.183 522 G CA 1.304 46.485 45.100 0.135 0.000 0.776 522 G HN 0.640 nan 8.290 nan 0.000 0.552 523 K N -0.778 119.620 120.400 -0.003 0.000 2.002 523 K HA -0.104 4.217 4.320 0.000 0.000 0.209 523 K C 2.279 178.700 176.600 -0.299 0.000 1.048 523 K CA 1.430 57.627 56.287 -0.149 0.000 0.930 523 K CB -0.296 32.097 32.500 -0.179 0.000 0.714 523 K HN 0.465 nan 8.250 nan 0.000 0.438 524 Y N 0.518 120.641 120.300 -0.295 0.000 2.230 524 Y HA -0.002 4.548 4.550 0.000 0.000 0.294 524 Y C 2.097 177.747 175.900 -0.416 0.000 1.120 524 Y CA 0.684 58.432 58.100 -0.585 0.000 1.129 524 Y CB -0.027 37.750 38.460 -1.138 0.000 1.040 524 Y HN -0.060 nan 8.280 nan 0.000 0.519 525 L N -1.528 119.572 121.223 -0.206 0.000 2.141 525 L HA -0.159 4.181 4.340 0.000 0.000 0.209 525 L C 0.757 177.379 176.870 -0.414 0.000 1.094 525 L CA 1.401 56.060 54.840 -0.302 0.000 0.763 525 L CB -0.345 41.292 42.059 -0.702 0.000 0.908 525 L HN 0.210 nan 8.230 nan 0.000 0.437 526 F N -1.608 118.310 119.950 -0.053 0.000 2.698 526 F HA 0.175 4.703 4.527 0.000 0.000 0.304 526 F C 1.591 177.120 175.800 -0.452 0.000 1.108 526 F CA -0.389 57.408 58.000 -0.339 0.000 1.263 526 F CB -0.500 38.293 39.000 -0.345 0.000 1.013 526 F HN -0.070 nan 8.300 nan 0.000 0.532 527 N N 1.108 119.752 118.700 -0.093 0.000 2.364 527 N HA -0.194 4.546 4.740 0.000 0.000 0.183 527 N C 1.996 177.490 175.510 -0.027 0.000 1.022 527 N CA 1.598 54.599 53.050 -0.082 0.000 0.883 527 N CB -0.187 38.265 38.487 -0.059 0.000 0.965 527 N HN 0.533 nan 8.380 nan 0.000 0.438 528 W N -0.295 121.048 121.300 0.071 0.000 2.392 528 W HA 0.079 4.739 4.660 0.000 0.000 0.279 528 W C 1.467 178.042 176.519 0.092 0.000 1.225 528 W CA 0.736 58.131 57.345 0.083 0.000 1.233 528 W CB -0.943 28.576 29.460 0.098 0.000 1.122 528 W HN 0.049 nan 8.180 nan 0.000 0.561 529 A N 1.703 124.105 122.820 -0.697 0.000 2.014 529 A HA 0.070 4.390 4.320 0.000 0.000 0.218 529 A C 1.302 178.745 177.584 -0.234 0.000 1.163 529 A CA 1.507 53.123 52.037 -0.702 0.000 0.652 529 A CB -1.043 17.371 19.000 -0.976 0.000 0.808 529 A HN 0.161 nan 8.150 nan 0.000 0.449 530 V N -3.284 116.527 119.914 -0.171 0.000 2.743 530 V HA 0.389 4.509 4.120 0.000 0.000 0.301 530 V C 0.766 176.839 176.094 -0.035 0.000 1.057 530 V CA -0.701 61.542 62.300 -0.095 0.000 1.006 530 V CB 1.353 33.113 31.823 -0.105 0.000 1.024 530 V HN 0.341 nan 8.190 nan 0.000 0.473 531 K N 0.966 121.351 120.400 -0.025 0.000 2.062 531 K HA -0.010 4.310 4.320 0.000 0.000 0.205 531 K C 1.146 177.733 176.600 -0.022 0.000 1.051 531 K CA 1.531 57.812 56.287 -0.010 0.000 0.941 531 K CB -0.045 32.451 32.500 -0.007 0.000 0.719 531 K HN 0.809 nan 8.250 nan 0.000 0.440 532 T N 2.418 116.952 114.554 -0.032 0.000 3.281 532 T HA 0.161 4.512 4.350 0.000 0.000 0.359 532 T C -0.651 174.022 174.700 -0.046 0.000 1.459 532 T CA -0.645 61.434 62.100 -0.036 0.000 1.114 532 T CB -0.085 68.763 68.868 -0.034 0.000 1.162 532 T HN -0.029 nan 8.240 nan 0.000 0.665 533 K N 2.672 123.046 120.400 -0.043 0.000 2.319 533 K HA 0.319 4.639 4.320 0.000 0.000 0.265 533 K C -0.229 176.332 176.600 -0.065 0.000 1.000 533 K CA -0.669 55.586 56.287 -0.053 0.000 0.943 533 K CB 0.625 33.105 32.500 -0.032 0.000 0.950 533 K HN 0.321 nan 8.250 nan 0.000 0.485 534 L N 2.082 123.248 121.223 -0.094 0.000 2.375 534 L HA 0.184 4.524 4.340 0.000 0.000 0.271 534 L C 0.109 176.908 176.870 -0.118 0.000 1.107 534 L CA -0.244 54.530 54.840 -0.111 0.000 0.806 534 L CB 0.685 42.655 42.059 -0.149 0.000 1.146 534 L HN 0.374 nan 8.230 nan 0.000 0.447 535 K N 2.325 122.669 120.400 -0.093 0.000 2.379 535 K HA 0.369 4.689 4.320 0.000 0.000 0.284 535 K C -1.205 175.329 176.600 -0.110 0.000 1.044 535 K CA 0.402 56.647 56.287 -0.071 0.000 0.974 535 K CB 0.019 32.497 32.500 -0.036 0.000 0.962 535 K HN 0.436 nan 8.250 nan 0.000 0.474 536 L N 4.751 125.921 121.223 -0.089 0.000 2.280 536 L HA 0.412 4.752 4.340 0.000 0.000 0.287 536 L C 0.288 177.219 176.870 0.102 0.000 1.023 536 L CA -0.788 53.988 54.840 -0.106 0.000 0.819 536 L CB 1.475 43.451 42.059 -0.139 0.000 1.212 536 L HN 0.783 nan 8.230 nan 0.000 0.420 537 T N 0.360 115.024 114.554 0.183 0.000 2.950 537 T HA 0.604 4.954 4.350 0.000 0.000 0.288 537 T C -2.702 172.122 174.700 0.207 0.000 1.035 537 T CA -2.489 59.710 62.100 0.166 0.000 1.028 537 T CB 1.742 70.673 68.868 0.105 0.000 1.109 537 T HN 0.157 nan 8.240 nan 0.000 0.514 538 P HA 0.191 nan 4.420 nan 0.000 0.261 538 P C -0.440 176.867 177.300 0.012 0.000 1.183 538 P CA -0.027 63.111 63.100 0.063 0.000 0.761 538 P CB -0.056 31.670 31.700 0.043 0.000 0.785 539 I N 6.730 127.250 120.570 -0.083 0.000 2.517 539 I HA 0.050 4.220 4.170 0.000 0.000 0.285 539 I C -1.098 174.976 176.117 -0.071 0.000 1.106 539 I CA -1.454 59.763 61.300 -0.139 0.000 1.402 539 I CB 0.634 38.455 38.000 -0.300 0.000 1.399 539 I HN 0.344 nan 8.210 nan 0.000 0.535 540 P HA -0.168 nan 4.420 nan 0.000 0.216 540 P C 1.094 178.373 177.300 -0.035 0.000 1.150 540 P CA 0.943 64.027 63.100 -0.027 0.000 0.837 540 P CB 0.237 31.928 31.700 -0.015 0.000 0.786 541 A N -0.819 121.974 122.820 -0.045 0.000 2.259 541 A HA 0.321 4.641 4.320 0.000 0.000 0.208 541 A C 2.043 179.595 177.584 -0.054 0.000 1.201 541 A CA 0.877 52.888 52.037 -0.042 0.000 0.824 541 A CB -1.070 17.908 19.000 -0.036 0.000 0.838 541 A HN 0.170 nan 8.150 nan 0.000 0.485 542 A N -0.389 122.393 122.820 -0.062 0.000 1.929 542 A HA 0.055 4.375 4.320 0.000 0.000 0.216 542 A C 1.700 179.242 177.584 -0.070 0.000 1.176 542 A CA 1.340 53.335 52.037 -0.070 0.000 0.628 542 A CB -0.342 18.618 19.000 -0.067 0.000 0.816 542 A HN 0.348 nan 8.150 nan 0.000 0.444 543 S N 0.407 116.075 115.700 -0.054 0.000 2.994 543 S HA 0.203 4.673 4.470 0.000 0.000 0.247 543 S C 0.783 175.353 174.600 -0.050 0.000 1.323 543 S CA -0.118 58.051 58.200 -0.051 0.000 1.246 543 S CB 0.017 63.195 63.200 -0.036 0.000 0.994 543 S HN 0.515 nan 8.310 nan 0.000 0.484 544 Q N -0.101 119.663 119.800 -0.060 0.000 2.519 544 Q HA 0.307 4.647 4.340 0.000 0.000 0.248 544 Q C 0.225 176.188 176.000 -0.062 0.000 0.804 544 Q CA 0.205 55.978 55.803 -0.051 0.000 0.979 544 Q CB 0.253 28.968 28.738 -0.039 0.000 1.282 544 Q HN 0.435 nan 8.270 nan 0.000 0.558 545 L N 2.976 124.148 121.223 -0.086 0.000 2.410 545 L HA 0.082 4.422 4.340 0.000 0.000 0.273 545 L C 0.220 177.007 176.870 -0.139 0.000 1.152 545 L CA -0.212 54.565 54.840 -0.106 0.000 0.855 545 L CB 0.333 42.311 42.059 -0.135 0.000 1.129 545 L HN 0.003 nan 8.230 nan 0.000 0.463 546 D N 3.912 124.249 120.400 -0.106 0.000 2.455 546 D HA 0.103 4.743 4.640 0.000 0.000 0.234 546 D C 0.734 176.935 176.300 -0.165 0.000 1.224 546 D CA 0.172 54.112 54.000 -0.099 0.000 0.999 546 D CB 0.391 41.167 40.800 -0.041 0.000 1.072 546 D HN 0.364 nan 8.370 nan 0.000 0.514 547 L N 1.999 123.052 121.223 -0.283 0.000 2.645 547 L HA 0.055 4.395 4.340 0.000 0.000 0.235 547 L C 0.880 177.629 176.870 -0.202 0.000 1.150 547 L CA -0.182 54.345 54.840 -0.521 0.000 0.911 547 L CB -0.540 41.121 42.059 -0.663 0.000 1.077 547 L HN 0.283 nan 8.230 nan 0.000 0.438 548 S N -0.432 115.227 115.700 -0.068 0.000 2.531 548 S HA 0.438 4.908 4.470 0.000 0.000 0.279 548 S C 1.198 175.830 174.600 0.053 0.000 1.305 548 S CA 0.163 58.368 58.200 0.008 0.000 1.058 548 S CB 1.399 64.597 63.200 -0.003 0.000 0.899 548 S HN 0.509 nan 8.310 nan 0.000 0.493 549 G N 2.612 111.452 108.800 0.067 0.000 2.213 549 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 549 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 549 G C 0.515 175.483 174.900 0.113 0.000 0.992 549 G CA 0.173 45.274 45.100 0.003 0.000 0.632 549 G HN 0.672 nan 8.290 nan 0.000 0.511 550 W N 0.401 121.594 121.300 -0.179 0.000 2.378 550 W HA 0.421 5.081 4.660 0.000 0.000 0.313 550 W C 1.213 177.347 176.519 -0.643 0.000 1.197 550 W CA 1.544 58.594 57.345 -0.491 0.000 1.304 550 W CB -0.323 28.669 29.460 -0.781 0.000 1.148 550 W HN 0.187 nan 8.180 nan 0.000 0.494 551 F N -0.701 119.430 119.950 0.301 0.000 2.471 551 F HA 0.307 4.835 4.527 0.000 0.000 0.318 551 F C 0.569 176.487 175.800 0.196 0.000 1.308 551 F CA -0.527 57.634 58.000 0.269 0.000 1.162 551 F CB -0.212 38.922 39.000 0.223 0.000 1.383 551 F HN -0.387 nan 8.300 nan 0.000 0.552 552 V N 0.172 120.272 119.914 0.311 0.000 2.599 552 V HA 0.568 4.688 4.120 0.000 0.000 0.237 552 V C 0.988 177.224 176.094 0.238 0.000 1.081 552 V CA 0.829 63.264 62.300 0.225 0.000 1.107 552 V CB 0.380 32.310 31.823 0.179 0.000 0.808 552 V HN 0.440 nan 8.190 nan 0.000 0.486 553 A N -0.954 121.988 122.820 0.202 0.000 2.593 553 A HA 0.790 5.110 4.320 0.000 0.000 0.290 553 A C -0.243 177.108 177.584 -0.388 0.000 1.126 553 A CA 0.073 52.096 52.037 -0.023 0.000 0.695 553 A CB 1.096 19.914 19.000 -0.304 0.000 1.290 553 A HN 0.409 nan 8.150 nan 0.000 0.414 554 G N -1.537 106.717 108.800 -0.910 0.000 2.412 554 G HA2 0.546 4.506 3.960 0.000 0.000 0.318 554 G HA3 0.546 4.506 3.960 0.000 0.000 0.318 554 G C -0.982 173.291 174.900 -1.045 0.000 1.146 554 G CA -0.101 44.122 45.100 -1.462 0.000 0.882 554 G HN 0.603 nan 8.290 nan 0.000 0.501 555 Y N 0.443 120.533 120.300 -0.351 0.000 2.777 555 Y HA 0.283 4.833 4.550 0.000 0.000 0.248 555 Y C 1.220 177.047 175.900 -0.121 0.000 1.127 555 Y CA -0.778 57.219 58.100 -0.173 0.000 1.149 555 Y CB 0.496 38.886 38.460 -0.116 0.000 1.230 555 Y HN 0.519 nan 8.280 nan 0.000 0.586 556 S N 0.868 116.546 115.700 -0.036 0.000 2.626 556 S HA 0.270 4.740 4.470 0.000 0.000 0.303 556 S C 1.505 176.132 174.600 0.045 0.000 1.256 556 S CA 1.543 59.754 58.200 0.019 0.000 1.069 556 S CB -0.035 63.182 63.200 0.029 0.000 0.807 556 S HN 1.099 nan 8.310 nan 0.000 0.500 557 G N 3.642 112.470 108.800 0.046 0.000 2.196 557 G HA2 -0.253 3.708 3.960 0.000 0.000 0.268 557 G HA3 -0.253 3.708 3.960 0.000 0.000 0.268 557 G C 0.831 175.763 174.900 0.053 0.000 0.975 557 G CA 0.512 45.642 45.100 0.050 0.000 0.648 557 G HN 1.371 nan 8.290 nan 0.000 0.538 558 G N -0.288 108.548 108.800 0.061 0.000 2.985 558 G HA2 0.369 4.329 3.960 0.000 0.000 0.209 558 G HA3 0.369 4.329 3.960 0.000 0.000 0.209 558 G C 0.511 175.432 174.900 0.035 0.000 1.165 558 G CA 1.108 46.261 45.100 0.087 0.000 0.776 558 G HN 1.222 nan 8.290 nan 0.000 0.541 559 D N -0.537 119.846 120.400 -0.028 0.000 2.699 559 D HA -0.163 4.477 4.640 0.000 0.000 0.239 559 D C -0.142 176.069 176.300 -0.148 0.000 1.136 559 D CA 0.333 54.276 54.000 -0.094 0.000 0.668 559 D CB -1.234 39.525 40.800 -0.070 0.000 1.060 559 D HN 0.112 nan 8.370 nan 0.000 0.429 560 I N 1.320 121.764 120.570 -0.211 0.000 2.441 560 I HA 0.393 4.563 4.170 0.000 0.000 0.295 560 I C -0.083 175.759 176.117 -0.458 0.000 0.994 560 I CA -0.754 60.311 61.300 -0.391 0.000 1.144 560 I CB 1.282 38.902 38.000 -0.634 0.000 1.314 560 I HN 0.113 nan 8.210 nan 0.000 0.445 561 Y N 5.607 125.530 120.300 -0.628 0.000 2.391 561 Y HA 0.496 5.046 4.550 0.000 0.000 0.341 561 Y C -0.608 174.925 175.900 -0.612 0.000 0.965 561 Y CA -0.376 57.378 58.100 -0.577 0.000 1.067 561 Y CB 1.410 39.660 38.460 -0.349 0.000 1.199 561 Y HN 0.640 nan 8.280 nan 0.000 0.450 562 H N 0.000 118.487 119.070 -0.972 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.644 56.048 -0.674 0.000 1.023 562 H CB 0.000 29.361 29.762 -0.668 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496