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 3h59_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.306 175.328 -0.037 0.000 0.993 1 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 1 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 2 M N 1.250 120.861 119.600 0.018 0.000 2.233 2 M HA 0.136 4.567 4.480 -0.082 0.000 0.350 2 M C 1.724 177.950 176.300 -0.124 0.000 1.176 2 M CA 0.307 55.593 55.300 -0.023 0.000 1.150 2 M CB 1.057 33.648 32.600 -0.015 0.000 1.530 2 M HN 0.418 nan 8.290 nan 0.000 0.459 3 S N 2.614 118.176 115.700 -0.229 0.000 2.370 3 S HA -0.105 4.316 4.470 -0.082 0.000 0.226 3 S C 0.146 174.341 174.600 -0.676 0.000 1.033 3 S CA 1.052 58.980 58.200 -0.453 0.000 1.011 3 S CB -0.192 62.663 63.200 -0.574 0.000 0.852 3 S HN 0.644 nan 8.310 nan 0.000 0.457 4 Y N 0.844 120.991 120.300 -0.254 0.000 2.562 4 Y HA 0.571 5.071 4.550 -0.083 0.000 0.345 4 Y C 0.041 175.653 175.900 -0.479 0.000 1.045 4 Y CA -0.869 56.950 58.100 -0.467 0.000 1.028 4 Y CB 2.022 40.034 38.460 -0.747 0.000 1.297 4 Y HN 0.158 nan 8.280 nan 0.000 0.463 5 T N -2.297 112.028 114.554 -0.381 0.000 2.887 5 T HA 0.727 5.028 4.350 -0.082 0.000 0.288 5 T C -1.291 173.120 174.700 -0.483 0.000 1.021 5 T CA -0.816 61.098 62.100 -0.310 0.000 1.000 5 T CB 1.274 70.082 68.868 -0.100 0.000 1.034 5 T HN 0.555 nan 8.240 nan 0.000 0.467 6 W N 0.514 121.867 121.300 0.088 0.000 2.864 6 W HA 0.496 5.107 4.660 -0.083 0.000 0.343 6 W C 1.356 177.901 176.519 0.042 0.000 1.109 6 W CA -0.732 56.648 57.345 0.057 0.000 1.192 6 W CB 2.114 31.589 29.460 0.026 0.000 1.426 6 W HN 0.900 nan 8.180 nan 0.000 0.529 7 T N -2.621 112.108 114.554 0.291 0.000 3.044 7 T HA 0.319 4.620 4.350 -0.082 0.000 0.255 7 T C 1.444 176.225 174.700 0.135 0.000 1.073 7 T CA 0.908 63.109 62.100 0.167 0.000 1.125 7 T CB 0.039 68.983 68.868 0.127 0.000 0.908 7 T HN 1.296 nan 8.240 nan 0.000 0.480 8 G N 1.351 110.236 108.800 0.142 0.000 2.213 8 G HA2 0.019 3.929 3.960 -0.082 0.000 0.226 8 G HA3 0.019 3.929 3.960 -0.082 0.000 0.226 8 G C 0.365 175.285 174.900 0.034 0.000 0.992 8 G CA -0.115 45.022 45.100 0.061 0.000 0.632 8 G HN 1.133 nan 8.290 nan 0.000 0.511 9 A N 0.626 123.480 122.820 0.058 0.000 2.498 9 A HA 0.618 4.889 4.320 -0.082 0.000 0.239 9 A C 0.777 178.367 177.584 0.010 0.000 1.068 9 A CA 0.322 52.381 52.037 0.037 0.000 0.766 9 A CB 0.188 19.220 19.000 0.054 0.000 1.003 9 A HN 0.921 nan 8.150 nan 0.000 0.497 10 L N 1.871 123.089 121.223 -0.009 0.000 2.418 10 L HA 0.326 4.617 4.340 -0.082 0.000 0.265 10 L C 0.050 176.902 176.870 -0.029 0.000 1.143 10 L CA -0.317 54.500 54.840 -0.038 0.000 0.809 10 L CB 0.787 42.827 42.059 -0.032 0.000 1.124 10 L HN 0.553 nan 8.230 nan 0.000 0.456 11 I N 1.548 122.084 120.570 -0.057 0.000 2.396 11 I HA 0.142 4.263 4.170 -0.082 0.000 0.289 11 I C 0.444 176.551 176.117 -0.016 0.000 1.056 11 I CA -0.016 61.264 61.300 -0.033 0.000 1.365 11 I CB 0.993 38.957 38.000 -0.060 0.000 1.407 11 I HN 0.659 nan 8.210 nan 0.000 0.509 12 T N 4.732 119.287 114.554 0.002 0.000 2.918 12 T HA 0.624 4.925 4.350 -0.082 0.000 0.286 12 T C -2.548 172.165 174.700 0.022 0.000 1.026 12 T CA -2.071 60.034 62.100 0.008 0.000 1.031 12 T CB 2.010 70.882 68.868 0.007 0.000 1.046 12 T HN 0.252 nan 8.240 nan 0.000 0.479 13 P HA 0.304 nan 4.420 nan 0.000 0.278 13 P C 0.620 177.940 177.300 0.034 0.000 1.266 13 P CA -0.713 62.407 63.100 0.035 0.000 0.807 13 P CB 0.742 32.462 31.700 0.035 0.000 1.094 14 C N -2.254 117.070 119.300 0.040 0.000 3.097 14 C HA 0.757 5.168 4.460 -0.082 0.000 0.335 14 C C 1.034 176.042 174.990 0.030 0.000 1.283 14 C CA 0.198 59.236 59.018 0.034 0.000 1.778 14 C CB -0.643 27.122 27.740 0.042 0.000 2.365 14 C HN 0.658 nan 8.230 nan 0.000 0.627 15 A N 0.676 123.516 122.820 0.035 0.000 2.504 15 A HA 0.868 5.138 4.320 -0.082 0.000 0.285 15 A C -0.294 177.314 177.584 0.040 0.000 1.261 15 A CA 0.104 52.161 52.037 0.034 0.000 0.741 15 A CB -0.023 18.998 19.000 0.035 0.000 1.327 15 A HN 1.049 nan 8.150 nan 0.000 0.441 16 A N -0.087 122.758 122.820 0.042 0.000 2.425 16 A HA 0.532 4.803 4.320 -0.082 0.000 0.249 16 A C -0.162 177.463 177.584 0.068 0.000 1.084 16 A CA 0.110 52.177 52.037 0.050 0.000 0.781 16 A CB -0.242 18.785 19.000 0.045 0.000 1.019 16 A HN 0.627 nan 8.150 nan 0.000 0.490 17 E N 1.553 121.798 120.200 0.076 0.000 2.176 17 E HA 0.327 4.628 4.350 -0.082 0.000 0.267 17 E C -1.005 175.674 176.600 0.132 0.000 0.893 17 E CA -0.389 56.072 56.400 0.102 0.000 0.761 17 E CB 1.642 31.393 29.700 0.086 0.000 1.133 17 E HN 0.746 nan 8.360 nan 0.000 0.409 18 E N 1.065 121.384 120.200 0.197 0.000 2.231 18 E HA 0.171 4.472 4.350 -0.082 0.000 0.277 18 E C 0.191 177.002 176.600 0.352 0.000 0.999 18 E CA -0.226 56.321 56.400 0.245 0.000 0.827 18 E CB 1.393 31.250 29.700 0.260 0.000 1.101 18 E HN 0.529 nan 8.360 nan 0.000 0.393 19 S N 2.099 117.982 115.700 0.304 0.000 2.564 19 S HA 0.096 4.517 4.470 -0.082 0.000 0.231 19 S C 0.600 175.455 174.600 0.424 0.000 1.067 19 S CA -0.216 58.191 58.200 0.346 0.000 0.908 19 S CB 0.252 63.591 63.200 0.231 0.000 0.809 19 S HN 0.216 nan 8.310 nan 0.000 0.491 20 K N 1.520 122.090 120.400 0.283 0.000 2.218 20 K HA 0.336 4.607 4.320 -0.082 0.000 0.276 20 K C -0.745 175.900 176.600 0.074 0.000 1.022 20 K CA -0.640 55.767 56.287 0.201 0.000 0.946 20 K CB 0.772 33.329 32.500 0.094 0.000 1.000 20 K HN 0.167 nan 8.250 nan 0.000 0.468 21 L N 6.187 127.460 121.223 0.083 0.000 2.615 21 L HA 0.043 4.334 4.340 -0.082 0.000 0.271 21 L C -2.299 174.331 176.870 -0.400 0.000 1.183 21 L CA -0.823 53.896 54.840 -0.201 0.000 0.933 21 L CB -0.202 41.876 42.059 0.032 0.000 1.199 21 L HN 0.438 nan 8.230 nan 0.000 0.487 22 P HA 0.202 nan 4.420 nan 0.000 0.271 22 P C -0.904 176.163 177.300 -0.389 0.000 1.216 22 P CA -0.035 62.766 63.100 -0.499 0.000 0.776 22 P CB 0.569 31.907 31.700 -0.604 0.000 0.881 23 I N 2.926 123.321 120.570 -0.291 0.000 2.509 23 I HA 0.383 4.503 4.170 -0.082 0.000 0.293 23 I C 0.339 176.345 176.117 -0.185 0.000 1.020 23 I CA -0.552 60.581 61.300 -0.278 0.000 1.088 23 I CB 1.717 39.540 38.000 -0.295 0.000 1.267 23 I HN 0.512 nan 8.210 nan 0.000 0.430 24 N N 3.982 122.592 118.700 -0.150 0.000 3.343 24 N HA 0.440 5.130 4.740 -0.082 0.000 0.330 24 N C 0.247 175.719 175.510 -0.064 0.000 1.560 24 N CA -0.376 52.615 53.050 -0.098 0.000 0.752 24 N CB 0.743 39.173 38.487 -0.095 0.000 1.863 24 N HN 0.385 nan 8.380 nan 0.000 0.636 25 A N -0.553 122.241 122.820 -0.044 0.000 2.119 25 A HA 0.166 4.437 4.320 -0.082 0.000 0.217 25 A C 1.687 179.262 177.584 -0.014 0.000 1.153 25 A CA 0.759 52.781 52.037 -0.026 0.000 0.692 25 A CB -0.859 18.127 19.000 -0.024 0.000 0.799 25 A HN 0.531 nan 8.150 nan 0.000 0.458 26 L N -1.116 120.099 121.223 -0.013 0.000 2.567 26 L HA 0.047 4.338 4.340 -0.082 0.000 0.225 26 L C 2.351 179.259 176.870 0.063 0.000 1.119 26 L CA 0.300 55.151 54.840 0.019 0.000 0.871 26 L CB -0.053 42.003 42.059 -0.004 0.000 1.036 26 L HN 0.227 nan 8.230 nan 0.000 0.459 27 S N 0.556 116.267 115.700 0.018 0.000 2.348 27 S HA -0.140 4.281 4.470 -0.082 0.000 0.221 27 S C 1.699 176.354 174.600 0.091 0.000 1.033 27 S CA 1.409 59.619 58.200 0.016 0.000 1.010 27 S CB -0.215 62.913 63.200 -0.121 0.000 0.891 27 S HN 0.461 nan 8.310 nan 0.000 0.442 28 N N 1.636 120.403 118.700 0.112 0.000 2.289 28 N HA -0.070 4.620 4.740 -0.082 0.000 0.184 28 N C 1.871 177.403 175.510 0.036 0.000 1.016 28 N CA 1.277 54.395 53.050 0.113 0.000 0.872 28 N CB -0.533 38.002 38.487 0.079 0.000 0.973 28 N HN 0.570 nan 8.380 nan 0.000 0.433 29 S N -0.354 115.366 115.700 0.034 0.000 2.447 29 S HA -0.052 4.368 4.470 -0.082 0.000 0.233 29 S C 1.790 176.404 174.600 0.025 0.000 1.006 29 S CA 0.466 58.666 58.200 -0.001 0.000 0.957 29 S CB -0.194 63.027 63.200 0.035 0.000 0.773 29 S HN 0.205 nan 8.310 nan 0.000 0.507 30 L N 0.116 121.355 121.223 0.026 0.000 2.269 30 L HA 0.589 4.880 4.340 -0.082 0.000 0.200 30 L C 0.218 177.123 176.870 0.059 0.000 1.069 30 L CA 0.926 55.759 54.840 -0.011 0.000 0.804 30 L CB 0.078 41.922 42.059 -0.359 0.000 0.987 30 L HN 0.543 nan 8.230 nan 0.000 0.468 31 L N -1.236 120.017 121.223 0.049 0.000 2.565 31 L HA 0.354 4.645 4.340 -0.082 0.000 0.261 31 L C 0.258 177.150 176.870 0.037 0.000 0.932 31 L CA -0.385 54.479 54.840 0.040 0.000 0.878 31 L CB 1.527 43.639 42.059 0.089 0.000 1.333 31 L HN -0.039 nan 8.230 nan 0.000 0.409 32 R N 1.068 121.458 120.500 -0.184 0.000 2.225 32 R HA 0.207 4.498 4.340 -0.082 0.000 0.194 32 R C -0.044 175.975 176.300 -0.469 0.000 0.957 32 R CA 0.157 56.038 56.100 -0.365 0.000 1.042 32 R CB 0.238 30.344 30.300 -0.324 0.000 1.004 32 R HN 0.640 nan 8.270 nan 0.000 0.509 33 H N 0.246 119.220 119.070 -0.158 0.000 2.680 33 H HA 0.099 4.606 4.556 -0.082 0.000 0.224 33 H C 0.388 175.730 175.328 0.024 0.000 1.866 33 H CA -0.292 55.699 56.048 -0.095 0.000 1.302 33 H CB 0.057 29.809 29.762 -0.017 0.000 1.709 33 H HN 0.325 nan 8.280 nan 0.000 0.537 34 H N 0.773 119.934 119.070 0.152 0.000 2.421 34 H HA -0.169 4.338 4.556 -0.082 0.000 0.298 34 H C 1.981 177.389 175.328 0.132 0.000 1.087 34 H CA 1.003 57.119 56.048 0.113 0.000 1.330 34 H CB 0.317 30.120 29.762 0.069 0.000 1.388 34 H HN 0.617 nan 8.280 nan 0.000 0.526 35 N N 1.270 120.104 118.700 0.224 0.000 2.520 35 N HA -0.141 4.549 4.740 -0.082 0.000 0.185 35 N C 1.356 176.971 175.510 0.175 0.000 1.068 35 N CA 1.053 54.204 53.050 0.168 0.000 0.911 35 N CB -0.381 38.166 38.487 0.100 0.000 0.961 35 N HN 0.435 nan 8.380 nan 0.000 0.446 36 M N -0.188 119.530 119.600 0.197 0.000 2.506 36 M HA 0.113 4.544 4.480 -0.082 0.000 0.260 36 M C -0.099 176.373 176.300 0.287 0.000 1.104 36 M CA 0.296 55.721 55.300 0.208 0.000 1.112 36 M CB 0.430 33.141 32.600 0.185 0.000 1.401 36 M HN -0.106 nan 8.290 nan 0.000 0.473 37 V N 1.053 121.146 119.914 0.299 0.000 2.472 37 V HA 0.359 4.429 4.120 -0.082 0.000 0.290 37 V C -0.731 175.615 176.094 0.420 0.000 1.037 37 V CA -0.735 61.751 62.300 0.309 0.000 0.908 37 V CB 0.818 32.803 31.823 0.270 0.000 0.985 37 V HN 0.324 nan 8.190 nan 0.000 0.454 38 Y N 2.433 122.885 120.300 0.253 0.000 2.655 38 Y HA 0.930 5.431 4.550 -0.081 0.000 0.336 38 Y C -0.515 175.473 175.900 0.145 0.000 1.154 38 Y CA -1.447 56.809 58.100 0.261 0.000 1.055 38 Y CB 1.511 40.085 38.460 0.190 0.000 1.295 38 Y HN 0.709 nan 8.280 nan 0.000 0.465 39 A N 1.039 123.956 122.820 0.162 0.000 2.374 39 A HA 0.703 4.974 4.320 -0.082 0.000 0.317 39 A C -0.330 177.375 177.584 0.203 0.000 1.094 39 A CA -0.423 51.542 52.037 -0.121 0.000 0.765 39 A CB 0.737 19.469 19.000 -0.447 0.000 1.268 39 A HN 1.116 nan 8.150 nan 0.000 0.438 40 T N -0.061 114.585 114.554 0.154 0.000 2.913 40 T HA 0.598 4.898 4.350 -0.082 0.000 0.297 40 T C 0.341 175.111 174.700 0.116 0.000 1.029 40 T CA 0.364 62.590 62.100 0.210 0.000 1.104 40 T CB 0.831 69.834 68.868 0.225 0.000 0.964 40 T HN 1.492 nan 8.240 nan 0.000 0.532 41 T N -1.876 112.744 114.554 0.109 0.000 2.838 41 T HA 0.479 4.780 4.350 -0.082 0.000 0.292 41 T C 1.349 176.081 174.700 0.053 0.000 1.113 41 T CA -0.250 61.896 62.100 0.077 0.000 1.008 41 T CB 1.264 70.183 68.868 0.084 0.000 1.259 41 T HN 0.700 nan 8.240 nan 0.000 0.520 42 S N 0.191 115.915 115.700 0.039 0.000 2.469 42 S HA -0.123 4.297 4.470 -0.082 0.000 0.238 42 S C 1.799 176.400 174.600 0.001 0.000 0.998 42 S CA 0.484 58.694 58.200 0.016 0.000 0.957 42 S CB -0.688 62.521 63.200 0.015 0.000 0.764 42 S HN 0.745 nan 8.310 nan 0.000 0.514 43 R N 1.735 122.243 120.500 0.014 0.000 2.159 43 R HA -0.047 4.244 4.340 -0.082 0.000 0.237 43 R C 2.133 178.428 176.300 -0.009 0.000 1.131 43 R CA 1.505 57.607 56.100 0.003 0.000 0.982 43 R CB -0.458 29.853 30.300 0.017 0.000 0.868 43 R HN 0.715 nan 8.270 nan 0.000 0.453 44 S N -0.982 114.717 115.700 -0.002 0.000 2.572 44 S HA 0.289 4.710 4.470 -0.082 0.000 0.228 44 S C 1.656 176.235 174.600 -0.036 0.000 0.963 44 S CA 0.055 58.246 58.200 -0.015 0.000 0.939 44 S CB 0.949 64.154 63.200 0.007 0.000 0.804 44 S HN 0.275 nan 8.310 nan 0.000 0.480 45 A N 2.288 125.077 122.820 -0.051 0.000 1.902 45 A HA 0.190 4.460 4.320 -0.082 0.000 0.217 45 A C 2.306 179.797 177.584 -0.156 0.000 1.181 45 A CA 1.540 53.524 52.037 -0.088 0.000 0.623 45 A CB -1.736 17.209 19.000 -0.092 0.000 0.818 45 A HN 0.659 nan 8.150 nan 0.000 0.443 46 G N 0.009 108.713 108.800 -0.161 0.000 2.469 46 G HA2 -0.248 3.663 3.960 -0.082 0.000 0.219 46 G HA3 -0.248 3.663 3.960 -0.082 0.000 0.219 46 G C 1.513 176.315 174.900 -0.164 0.000 1.150 46 G CA 1.181 46.160 45.100 -0.201 0.000 0.763 46 G HN 0.458 nan 8.290 nan 0.000 0.561 47 L N -0.382 120.781 121.223 -0.101 0.000 2.093 47 L HA -0.010 4.280 4.340 -0.082 0.000 0.208 47 L C 2.900 179.738 176.870 -0.054 0.000 1.085 47 L CA 1.201 56.002 54.840 -0.065 0.000 0.755 47 L CB -0.363 41.671 42.059 -0.041 0.000 0.904 47 L HN 0.173 nan 8.230 nan 0.000 0.435 48 R N 0.634 121.094 120.500 -0.066 0.000 2.075 48 R HA -0.136 4.155 4.340 -0.082 0.000 0.232 48 R C 2.226 178.488 176.300 -0.063 0.000 1.126 48 R CA 1.442 57.519 56.100 -0.038 0.000 0.963 48 R CB -0.373 29.911 30.300 -0.027 0.000 0.858 48 R HN 0.351 nan 8.270 nan 0.000 0.435 49 Q N 0.092 119.771 119.800 -0.202 0.000 2.112 49 Q HA -0.211 4.079 4.340 -0.082 0.000 0.206 49 Q C 1.938 177.893 176.000 -0.074 0.000 0.987 49 Q CA 2.238 57.846 55.803 -0.325 0.000 0.858 49 Q CB -0.114 28.097 28.738 -0.878 0.000 0.905 49 Q HN 0.341 nan 8.270 nan 0.000 0.420 50 K N 0.695 121.057 120.400 -0.063 0.000 2.025 50 K HA -0.117 4.154 4.320 -0.082 0.000 0.207 50 K C 2.036 178.714 176.600 0.130 0.000 1.049 50 K CA 1.138 57.450 56.287 0.042 0.000 0.933 50 K CB -0.020 32.485 32.500 0.008 0.000 0.714 50 K HN 0.065 nan 8.250 nan 0.000 0.438 51 K N 0.716 121.182 120.400 0.111 0.000 2.032 51 K HA -0.132 4.139 4.320 -0.082 0.000 0.209 51 K C 2.058 178.841 176.600 0.304 0.000 1.048 51 K CA 1.788 58.178 56.287 0.172 0.000 0.927 51 K CB -0.274 32.298 32.500 0.120 0.000 0.712 51 K HN 0.164 nan 8.250 nan 0.000 0.441 52 V N -0.907 119.162 119.914 0.258 0.000 3.573 52 V HA 0.016 4.087 4.120 -0.082 0.000 0.270 52 V C 0.327 176.551 176.094 0.217 0.000 1.221 52 V CA 0.467 62.942 62.300 0.292 0.000 1.163 52 V CB -0.353 31.627 31.823 0.261 0.000 0.847 52 V HN 0.006 nan 8.190 nan 0.000 0.468 53 T N 4.266 118.994 114.554 0.292 0.000 2.801 53 T HA 0.718 5.018 4.350 -0.082 0.000 0.306 53 T C -0.761 174.093 174.700 0.256 0.000 1.020 53 T CA -0.079 62.181 62.100 0.267 0.000 0.948 53 T CB 0.242 69.379 68.868 0.447 0.000 0.962 53 T HN 0.616 nan 8.240 nan 0.000 0.465 54 F N -0.427 119.626 119.950 0.172 0.000 2.713 54 F HA 0.677 5.154 4.527 -0.083 0.000 0.311 54 F C -1.017 174.832 175.800 0.081 0.000 1.141 54 F CA -1.720 56.346 58.000 0.110 0.000 0.939 54 F CB 0.682 39.736 39.000 0.090 0.000 1.325 54 F HN 0.173 nan 8.300 nan 0.000 0.453 55 D N 0.922 121.524 120.400 0.337 0.000 2.350 55 D HA 0.425 5.015 4.640 -0.082 0.000 0.249 55 D C -0.786 175.685 176.300 0.285 0.000 1.119 55 D CA 0.068 54.205 54.000 0.227 0.000 0.886 55 D CB 0.828 41.730 40.800 0.169 0.000 1.195 55 D HN 0.543 nan 8.370 nan 0.000 0.437 56 R N 2.348 122.958 120.500 0.183 0.000 2.460 56 R HA 0.581 4.872 4.340 -0.082 0.000 0.303 56 R C -0.915 175.392 176.300 0.012 0.000 0.968 56 R CA -0.700 55.476 56.100 0.127 0.000 0.889 56 R CB 0.963 31.305 30.300 0.070 0.000 1.123 56 R HN 0.309 nan 8.270 nan 0.000 0.455 57 L N 1.677 122.891 121.223 -0.014 0.000 2.342 57 L HA 0.539 4.829 4.340 -0.082 0.000 0.271 57 L C -0.814 176.002 176.870 -0.089 0.000 1.008 57 L CA -0.350 54.440 54.840 -0.084 0.000 0.818 57 L CB 1.886 43.919 42.059 -0.044 0.000 1.296 57 L HN 0.594 nan 8.230 nan 0.000 0.427 58 Q N 1.707 121.432 119.800 -0.126 0.000 2.275 58 Q HA 0.589 4.880 4.340 -0.082 0.000 0.258 58 Q C -2.053 173.879 176.000 -0.114 0.000 0.960 58 Q CA -0.311 55.426 55.803 -0.111 0.000 0.801 58 Q CB 2.122 30.782 28.738 -0.131 0.000 1.302 58 Q HN 0.426 nan 8.270 nan 0.000 0.433 59 V N 5.693 125.554 119.914 -0.088 0.000 2.378 59 V HA 0.448 4.519 4.120 -0.082 0.000 0.288 59 V C -0.469 175.599 176.094 -0.044 0.000 1.016 59 V CA -0.531 61.722 62.300 -0.078 0.000 0.840 59 V CB 1.345 33.122 31.823 -0.077 0.000 0.994 59 V HN 0.700 nan 8.190 nan 0.000 0.431 60 L N 5.792 126.962 121.223 -0.089 0.000 2.280 60 L HA 0.592 4.883 4.340 -0.082 0.000 0.287 60 L C -0.112 176.766 176.870 0.013 0.000 1.023 60 L CA -0.580 54.180 54.840 -0.134 0.000 0.819 60 L CB 1.507 43.304 42.059 -0.437 0.000 1.212 60 L HN 0.694 nan 8.230 nan 0.000 0.420 61 D N 0.676 121.164 120.400 0.146 0.000 2.564 61 D HA 0.127 4.717 4.640 -0.082 0.000 0.273 61 D C 0.311 176.684 176.300 0.123 0.000 1.192 61 D CA -0.584 53.485 54.000 0.116 0.000 1.080 61 D CB 0.906 41.775 40.800 0.115 0.000 1.160 61 D HN 0.307 nan 8.370 nan 0.000 0.607 62 D N -1.208 119.207 120.400 0.024 0.000 2.117 62 D HA -0.155 4.436 4.640 -0.082 0.000 0.197 62 D C 1.796 178.103 176.300 0.012 0.000 0.987 62 D CA 1.070 55.058 54.000 -0.020 0.000 0.829 62 D CB -0.115 40.617 40.800 -0.113 0.000 0.961 62 D HN 0.410 nan 8.370 nan 0.000 0.460 63 H N -0.019 119.116 119.070 0.107 0.000 2.319 63 H HA -0.193 4.314 4.556 -0.082 0.000 0.297 63 H C 2.054 177.423 175.328 0.068 0.000 1.097 63 H CA 1.179 57.285 56.048 0.096 0.000 1.285 63 H CB -0.848 28.996 29.762 0.136 0.000 1.368 63 H HN 0.343 nan 8.280 nan 0.000 0.495 64 Y N 1.747 122.090 120.300 0.072 0.000 2.128 64 Y HA -0.230 4.271 4.550 -0.082 0.000 0.284 64 Y C 2.691 178.543 175.900 -0.080 0.000 1.154 64 Y CA 1.721 59.737 58.100 -0.140 0.000 1.149 64 Y CB -0.076 38.221 38.460 -0.272 0.000 0.976 64 Y HN -0.015 nan 8.280 nan 0.000 0.505 65 R N -0.065 120.492 120.500 0.096 0.000 2.115 65 R HA -0.125 4.166 4.340 -0.082 0.000 0.230 65 R C 1.675 177.951 176.300 -0.039 0.000 1.111 65 R CA 1.251 57.356 56.100 0.009 0.000 0.976 65 R CB -0.238 30.108 30.300 0.075 0.000 0.870 65 R HN 0.411 nan 8.270 nan 0.000 0.445 66 D N 0.140 120.539 120.400 -0.002 0.000 2.097 66 D HA -0.108 4.483 4.640 -0.082 0.000 0.197 66 D C 1.975 178.261 176.300 -0.024 0.000 0.984 66 D CA 1.029 55.032 54.000 0.006 0.000 0.826 66 D CB -0.134 40.702 40.800 0.059 0.000 0.973 66 D HN -0.024 nan 8.370 nan 0.000 0.460 67 V N 1.189 121.069 119.914 -0.057 0.000 2.307 67 V HA -0.202 3.869 4.120 -0.082 0.000 0.245 67 V C 2.505 178.532 176.094 -0.111 0.000 1.045 67 V CA 1.043 63.293 62.300 -0.084 0.000 1.024 67 V CB -0.507 31.232 31.823 -0.139 0.000 0.651 67 V HN 0.129 nan 8.190 nan 0.000 0.449 68 L N 0.770 121.862 121.223 -0.218 0.000 2.043 68 L HA -0.229 4.062 4.340 -0.082 0.000 0.212 68 L C 2.468 179.272 176.870 -0.111 0.000 1.075 68 L CA 2.467 57.175 54.840 -0.219 0.000 0.752 68 L CB -0.849 41.001 42.059 -0.349 0.000 0.891 68 L HN 0.343 nan 8.230 nan 0.000 0.432 69 K N -0.480 119.872 120.400 -0.080 0.000 2.063 69 K HA -0.245 4.026 4.320 -0.082 0.000 0.208 69 K C 1.928 178.511 176.600 -0.029 0.000 1.048 69 K CA 2.062 58.324 56.287 -0.043 0.000 0.928 69 K CB -0.220 32.264 32.500 -0.026 0.000 0.713 69 K HN 0.551 nan 8.250 nan 0.000 0.442 70 E N 0.276 120.464 120.200 -0.021 0.000 2.051 70 E HA -0.211 4.089 4.350 -0.082 0.000 0.192 70 E C 2.160 178.758 176.600 -0.003 0.000 0.991 70 E CA 1.825 58.224 56.400 -0.002 0.000 0.799 70 E CB -0.132 29.578 29.700 0.017 0.000 0.748 70 E HN 0.379 nan 8.360 nan 0.000 0.449 71 M N 0.665 120.262 119.600 -0.005 0.000 2.108 71 M HA -0.201 4.230 4.480 -0.082 0.000 0.261 71 M C 2.220 178.497 176.300 -0.039 0.000 1.066 71 M CA 1.518 56.808 55.300 -0.016 0.000 1.107 71 M CB -0.198 32.393 32.600 -0.015 0.000 1.356 71 M HN -0.041 nan 8.290 nan 0.000 0.406 72 K N 0.243 120.617 120.400 -0.042 0.000 2.063 72 K HA -0.145 4.126 4.320 -0.082 0.000 0.208 72 K C 2.109 178.694 176.600 -0.026 0.000 1.048 72 K CA 1.577 57.841 56.287 -0.038 0.000 0.928 72 K CB -0.308 32.168 32.500 -0.039 0.000 0.713 72 K HN 0.329 nan 8.250 nan 0.000 0.442 73 A N 1.608 124.416 122.820 -0.021 0.000 1.902 73 A HA -0.197 4.074 4.320 -0.082 0.000 0.217 73 A C 1.921 179.495 177.584 -0.017 0.000 1.181 73 A CA 1.572 53.600 52.037 -0.014 0.000 0.623 73 A CB -0.273 18.722 19.000 -0.009 0.000 0.818 73 A HN 0.190 nan 8.150 nan 0.000 0.443 74 K N -0.398 119.988 120.400 -0.022 0.000 2.097 74 K HA 0.001 4.271 4.320 -0.082 0.000 0.205 74 K C 2.191 178.768 176.600 -0.038 0.000 1.050 74 K CA 1.046 57.315 56.287 -0.031 0.000 0.938 74 K CB -0.275 32.200 32.500 -0.042 0.000 0.718 74 K HN 0.433 nan 8.250 nan 0.000 0.442 75 A N 0.537 123.334 122.820 -0.038 0.000 2.015 75 A HA -0.100 4.171 4.320 -0.082 0.000 0.219 75 A C 2.007 179.581 177.584 -0.016 0.000 1.163 75 A CA 1.473 53.491 52.037 -0.031 0.000 0.646 75 A CB -0.326 18.659 19.000 -0.025 0.000 0.806 75 A HN 0.140 nan 8.150 nan 0.000 0.448 76 S N -0.373 115.319 115.700 -0.013 0.000 2.507 76 S HA -0.084 4.337 4.470 -0.082 0.000 0.235 76 S C 1.948 176.544 174.600 -0.007 0.000 0.988 76 S CA 1.497 59.694 58.200 -0.006 0.000 0.944 76 S CB -0.397 62.800 63.200 -0.005 0.000 0.762 76 S HN 0.902 nan 8.310 nan 0.000 0.526 77 T N -1.018 113.529 114.554 -0.013 0.000 3.100 77 T HA 0.178 4.478 4.350 -0.082 0.000 0.253 77 T C 0.520 175.211 174.700 -0.015 0.000 1.118 77 T CA -0.056 62.036 62.100 -0.013 0.000 1.058 77 T CB -0.231 68.627 68.868 -0.016 0.000 0.953 77 T HN 0.014 nan 8.240 nan 0.000 0.515 78 V N 2.230 122.134 119.914 -0.017 0.000 2.488 78 V HA 0.356 4.426 4.120 -0.082 0.000 0.277 78 V C 0.163 176.252 176.094 -0.008 0.000 1.046 78 V CA -0.843 61.445 62.300 -0.020 0.000 0.986 78 V CB 0.994 32.800 31.823 -0.029 0.000 0.989 78 V HN 0.407 nan 8.190 nan 0.000 0.475 79 K N 4.001 124.396 120.400 -0.007 0.000 2.235 79 K HA 0.766 5.037 4.320 -0.082 0.000 0.266 79 K C -0.591 176.009 176.600 0.000 0.000 0.980 79 K CA -0.398 55.890 56.287 0.001 0.000 0.849 79 K CB 1.455 33.957 32.500 0.003 0.000 1.098 79 K HN 0.822 nan 8.250 nan 0.000 0.445 80 A N 3.979 126.804 122.820 0.007 0.000 2.401 80 A HA 0.498 4.769 4.320 -0.082 0.000 0.310 80 A C -1.340 176.258 177.584 0.023 0.000 1.075 80 A CA -0.977 51.065 52.037 0.008 0.000 0.746 80 A CB 1.034 20.034 19.000 -0.001 0.000 1.277 80 A HN 0.857 nan 8.150 nan 0.000 0.425 81 K N 1.358 121.776 120.400 0.029 0.000 2.156 81 K HA 0.712 4.982 4.320 -0.082 0.000 0.250 81 K C -1.064 175.566 176.600 0.049 0.000 0.955 81 K CA -0.786 55.523 56.287 0.036 0.000 0.855 81 K CB 1.102 33.619 32.500 0.029 0.000 1.101 81 K HN 0.332 nan 8.250 nan 0.000 0.434 82 L N 2.738 123.988 121.223 0.045 0.000 2.455 82 L HA 0.121 4.412 4.340 -0.082 0.000 0.272 82 L C -0.381 176.486 176.870 -0.007 0.000 1.174 82 L CA -0.069 54.790 54.840 0.031 0.000 0.869 82 L CB 0.176 42.248 42.059 0.022 0.000 1.130 82 L HN 0.608 nan 8.230 nan 0.000 0.474 83 L N 2.897 124.109 121.223 -0.020 0.000 2.453 83 L HA 0.304 4.594 4.340 -0.082 0.000 0.261 83 L C 0.727 177.516 176.870 -0.134 0.000 1.179 83 L CA 0.371 55.177 54.840 -0.057 0.000 0.813 83 L CB 0.976 43.002 42.059 -0.055 0.000 1.110 83 L HN 0.845 nan 8.230 nan 0.000 0.466 84 S N 0.496 116.121 115.700 -0.126 0.000 2.645 84 S HA 0.259 4.680 4.470 -0.082 0.000 0.266 84 S C 1.248 175.731 174.600 -0.194 0.000 1.258 84 S CA -0.708 57.398 58.200 -0.156 0.000 0.990 84 S CB 0.901 64.037 63.200 -0.107 0.000 0.967 84 S HN 0.316 nan 8.310 nan 0.000 0.556 85 V N 2.012 121.794 119.914 -0.220 0.000 2.324 85 V HA -0.190 3.880 4.120 -0.082 0.000 0.250 85 V C 2.805 178.790 176.094 -0.181 0.000 1.060 85 V CA 2.318 64.471 62.300 -0.244 0.000 1.042 85 V CB -1.149 30.492 31.823 -0.303 0.000 0.650 85 V HN 0.962 nan 8.190 nan 0.000 0.450 86 E N 0.252 120.368 120.200 -0.139 0.000 2.106 86 E HA -0.236 4.064 4.350 -0.082 0.000 0.192 86 E C 1.919 178.452 176.600 -0.112 0.000 0.984 86 E CA 1.272 57.605 56.400 -0.112 0.000 0.806 86 E CB -0.437 29.213 29.700 -0.083 0.000 0.750 86 E HN 0.714 nan 8.360 nan 0.000 0.458 87 E N 1.281 121.410 120.200 -0.118 0.000 2.072 87 E HA -0.078 4.223 4.350 -0.082 0.000 0.191 87 E C 2.120 178.618 176.600 -0.171 0.000 0.985 87 E CA 1.146 57.469 56.400 -0.128 0.000 0.801 87 E CB -0.147 29.485 29.700 -0.114 0.000 0.750 87 E HN 0.346 nan 8.360 nan 0.000 0.452 88 A N 0.676 123.392 122.820 -0.172 0.000 1.969 88 A HA -0.155 4.116 4.320 -0.082 0.000 0.218 88 A C 2.369 179.864 177.584 -0.149 0.000 1.169 88 A CA 0.929 52.859 52.037 -0.179 0.000 0.635 88 A CB -0.679 18.232 19.000 -0.149 0.000 0.810 88 A HN 0.341 nan 8.150 nan 0.000 0.445 89 C N -0.660 118.561 119.300 -0.131 0.000 2.440 89 C HA -0.025 4.386 4.460 -0.082 0.000 0.278 89 C C 2.524 177.455 174.990 -0.099 0.000 1.295 89 C CA 1.291 60.245 59.018 -0.107 0.000 1.738 89 C CB -0.821 26.855 27.740 -0.106 0.000 1.987 89 C HN 0.485 nan 8.230 nan 0.000 0.492 90 K N 0.906 121.246 120.400 -0.100 0.000 2.362 90 K HA 0.083 4.353 4.320 -0.082 0.000 0.200 90 K C 1.437 178.001 176.600 -0.060 0.000 1.046 90 K CA 0.757 57.002 56.287 -0.070 0.000 0.952 90 K CB -0.424 32.034 32.500 -0.069 0.000 0.753 90 K HN 0.498 nan 8.250 nan 0.000 0.466 91 L N 0.293 121.436 121.223 -0.135 0.000 2.591 91 L HA 0.047 4.338 4.340 -0.082 0.000 0.228 91 L C 0.052 176.851 176.870 -0.118 0.000 1.133 91 L CA 0.133 54.868 54.840 -0.174 0.000 0.880 91 L CB -0.083 41.752 42.059 -0.373 0.000 1.033 91 L HN -0.093 nan 8.230 nan 0.000 0.450 92 T N 1.777 116.271 114.554 -0.100 0.000 2.761 92 T HA 0.207 4.508 4.350 -0.082 0.000 0.296 92 T C -2.325 172.261 174.700 -0.189 0.000 0.934 92 T CA -1.175 60.856 62.100 -0.115 0.000 1.091 92 T CB 0.884 69.694 68.868 -0.096 0.000 0.896 92 T HN -0.144 nan 8.240 nan 0.000 0.515 93 P HA 0.122 nan 4.420 nan 0.000 0.265 93 P C -1.863 175.153 177.300 -0.474 0.000 1.193 93 P CA -1.329 61.503 63.100 -0.446 0.000 0.765 93 P CB 0.145 31.707 31.700 -0.231 0.000 0.823 94 P HA -0.169 nan 4.420 nan 0.000 0.218 94 P C 0.375 177.316 177.300 -0.598 0.000 1.146 94 P CA 1.716 64.446 63.100 -0.617 0.000 0.813 94 P CB -0.188 31.066 31.700 -0.745 0.000 0.778 95 H N -2.551 116.393 119.070 -0.210 0.000 2.505 95 H HA 0.266 4.772 4.556 -0.083 0.000 0.286 95 H C 0.572 175.823 175.328 -0.129 0.000 1.072 95 H CA -0.368 55.597 56.048 -0.139 0.000 1.141 95 H CB 0.043 29.735 29.762 -0.117 0.000 1.550 95 H HN -0.018 nan 8.280 nan 0.000 0.547 96 S N 1.320 116.969 115.700 -0.084 0.000 2.563 96 S HA 0.246 4.667 4.470 -0.082 0.000 0.284 96 S C 0.791 175.350 174.600 -0.070 0.000 1.331 96 S CA -0.446 57.697 58.200 -0.095 0.000 1.047 96 S CB 0.206 63.343 63.200 -0.106 0.000 0.859 96 S HN 0.502 nan 8.310 nan 0.000 0.514 97 A N 4.483 127.246 122.820 -0.095 0.000 2.567 97 A HA 0.217 4.488 4.320 -0.082 0.000 0.240 97 A C 0.569 178.145 177.584 -0.014 0.000 1.053 97 A CA 0.025 52.037 52.037 -0.042 0.000 0.755 97 A CB -0.277 18.704 19.000 -0.032 0.000 0.978 97 A HN 0.876 nan 8.150 nan 0.000 0.507 98 K N 2.294 122.679 120.400 -0.024 0.000 2.276 98 K HA 0.363 4.634 4.320 -0.082 0.000 0.259 98 K C 0.376 176.904 176.600 -0.119 0.000 1.001 98 K CA -0.039 56.201 56.287 -0.077 0.000 0.927 98 K CB 0.414 32.869 32.500 -0.074 0.000 0.969 98 K HN 0.412 nan 8.250 nan 0.000 0.490 99 S N 0.272 115.793 115.700 -0.298 0.000 2.572 99 S HA 0.033 4.453 4.470 -0.082 0.000 0.279 99 S C 0.584 175.018 174.600 -0.277 0.000 1.341 99 S CA -0.486 57.505 58.200 -0.349 0.000 1.043 99 S CB 0.521 63.143 63.200 -0.963 0.000 0.887 99 S HN 0.670 nan 8.310 nan 0.000 0.516 100 K N 2.517 122.753 120.400 -0.274 0.000 2.442 100 K HA 0.000 4.271 4.320 -0.082 0.000 0.198 100 K C -0.003 176.198 176.600 -0.666 0.000 1.042 100 K CA 1.081 57.071 56.287 -0.494 0.000 0.958 100 K CB -0.091 32.011 32.500 -0.664 0.000 0.766 100 K HN 0.602 nan 8.250 nan 0.000 0.474 101 F N 0.068 119.857 119.950 -0.268 0.000 2.750 101 F HA 0.267 4.745 4.527 -0.083 0.000 0.297 101 F C 0.954 176.658 175.800 -0.161 0.000 1.138 101 F CA -0.426 57.419 58.000 -0.259 0.000 1.346 101 F CB 0.798 39.496 39.000 -0.503 0.000 0.965 101 F HN 0.020 nan 8.300 nan 0.000 0.514 102 G N 0.829 109.591 108.800 -0.063 0.000 2.212 102 G HA2 -0.282 3.629 3.960 -0.082 0.000 0.255 102 G HA3 -0.282 3.629 3.960 -0.082 0.000 0.255 102 G C -0.468 174.514 174.900 0.137 0.000 1.062 102 G CA 0.204 45.319 45.100 0.025 0.000 0.815 102 G HN 0.594 nan 8.290 nan 0.000 0.497 103 Y N -2.841 117.464 120.300 0.007 0.000 2.624 103 Y HA 0.759 5.259 4.550 -0.083 0.000 0.334 103 Y C 0.325 176.232 175.900 0.013 0.000 1.155 103 Y CA -1.130 56.976 58.100 0.009 0.000 1.046 103 Y CB 0.548 39.018 38.460 0.016 0.000 1.316 103 Y HN 0.670 nan 8.280 nan 0.000 0.457 104 G N -0.062 108.819 108.800 0.135 0.000 2.932 104 G HA2 0.544 4.455 3.960 -0.082 0.000 0.283 104 G HA3 0.544 4.455 3.960 -0.082 0.000 0.283 104 G C 0.196 175.154 174.900 0.097 0.000 1.336 104 G CA -0.805 44.319 45.100 0.041 0.000 1.056 104 G HN 1.220 nan 8.290 nan 0.000 0.522 105 A N -0.574 122.253 122.820 0.011 0.000 2.015 105 A HA 0.028 4.299 4.320 -0.082 0.000 0.219 105 A C 2.138 179.685 177.584 -0.062 0.000 1.163 105 A CA 1.656 53.678 52.037 -0.025 0.000 0.646 105 A CB -0.287 18.655 19.000 -0.097 0.000 0.806 105 A HN 0.583 nan 8.150 nan 0.000 0.448 106 K N -0.193 120.165 120.400 -0.071 0.000 2.103 106 K HA -0.100 4.170 4.320 -0.082 0.000 0.204 106 K C 1.229 177.806 176.600 -0.038 0.000 1.052 106 K CA 1.259 57.495 56.287 -0.085 0.000 0.945 106 K CB -0.171 32.276 32.500 -0.088 0.000 0.722 106 K HN 0.442 nan 8.250 nan 0.000 0.443 107 D N 0.721 121.129 120.400 0.014 0.000 2.144 107 D HA -0.127 4.463 4.640 -0.082 0.000 0.199 107 D C 2.026 178.322 176.300 -0.007 0.000 0.984 107 D CA 0.904 54.919 54.000 0.025 0.000 0.834 107 D CB -0.178 40.679 40.800 0.095 0.000 0.955 107 D HN -0.063 nan 8.370 nan 0.000 0.465 108 V N 1.545 121.475 119.914 0.026 0.000 2.237 108 V HA -0.254 3.817 4.120 -0.082 0.000 0.245 108 V C 2.559 178.618 176.094 -0.058 0.000 1.046 108 V CA 1.649 63.937 62.300 -0.019 0.000 1.007 108 V CB -0.368 31.479 31.823 0.040 0.000 0.638 108 V HN 0.130 nan 8.190 nan 0.000 0.445 109 R N 0.405 120.867 120.500 -0.065 0.000 2.117 109 R HA -0.164 4.127 4.340 -0.082 0.000 0.243 109 R C 1.926 178.187 176.300 -0.066 0.000 1.143 109 R CA 1.642 57.695 56.100 -0.078 0.000 0.968 109 R CB -0.505 29.732 30.300 -0.106 0.000 0.863 109 R HN 0.538 nan 8.270 nan 0.000 0.444 110 N N 0.874 119.539 118.700 -0.058 0.000 2.515 110 N HA -0.003 4.688 4.740 -0.082 0.000 0.185 110 N C 0.376 175.855 175.510 -0.053 0.000 1.109 110 N CA 0.509 53.529 53.050 -0.049 0.000 0.903 110 N CB 0.081 38.544 38.487 -0.040 0.000 0.969 110 N HN 0.190 nan 8.380 nan 0.000 0.450 111 L N 0.537 121.719 121.223 -0.068 0.000 3.608 111 L HA -0.200 4.091 4.340 -0.082 0.000 0.422 111 L C 0.038 176.864 176.870 -0.074 0.000 1.260 111 L CA -0.069 54.723 54.840 -0.080 0.000 0.889 111 L CB -2.715 39.303 42.059 -0.068 0.000 1.821 111 L HN 0.138 nan 8.230 nan 0.000 0.884 112 S N -0.860 114.794 115.700 -0.077 0.000 2.549 112 S HA 0.353 4.774 4.470 -0.082 0.000 0.279 112 S C 1.515 176.064 174.600 -0.085 0.000 1.321 112 S CA -0.054 58.108 58.200 -0.064 0.000 1.054 112 S CB 1.888 65.061 63.200 -0.046 0.000 0.899 112 S HN 0.571 nan 8.310 nan 0.000 0.497 113 S N 3.549 119.217 115.700 -0.054 0.000 2.380 113 S HA -0.305 4.116 4.470 -0.082 0.000 0.229 113 S C 1.729 176.292 174.600 -0.062 0.000 1.043 113 S CA 1.656 59.830 58.200 -0.043 0.000 1.038 113 S CB -0.759 62.431 63.200 -0.018 0.000 0.872 113 S HN 0.875 nan 8.310 nan 0.000 0.456 114 K N 1.310 121.670 120.400 -0.065 0.000 2.057 114 K HA -0.000 4.270 4.320 -0.082 0.000 0.207 114 K C 2.395 178.847 176.600 -0.246 0.000 1.049 114 K CA 1.192 57.436 56.287 -0.071 0.000 0.931 114 K CB -0.660 31.839 32.500 -0.003 0.000 0.714 114 K HN 0.504 nan 8.250 nan 0.000 0.440 115 A N 0.378 122.944 122.820 -0.425 0.000 1.855 115 A HA -0.106 4.164 4.320 -0.082 0.000 0.215 115 A C 2.248 179.532 177.584 -0.501 0.000 1.191 115 A CA 1.609 53.116 52.037 -0.884 0.000 0.613 115 A CB -0.764 17.858 19.000 -0.630 0.000 0.829 115 A HN 0.151 nan 8.150 nan 0.000 0.442 116 V N 1.139 120.877 119.914 -0.293 0.000 2.287 116 V HA -0.282 3.788 4.120 -0.082 0.000 0.248 116 V C 2.360 178.344 176.094 -0.184 0.000 1.053 116 V CA 2.216 64.362 62.300 -0.257 0.000 1.027 116 V CB -1.071 30.655 31.823 -0.161 0.000 0.646 116 V HN 0.547 nan 8.190 nan 0.000 0.447 117 N N -0.190 118.487 118.700 -0.037 0.000 2.069 117 N HA -0.221 4.469 4.740 -0.082 0.000 0.191 117 N C 1.857 177.394 175.510 0.045 0.000 1.031 117 N CA 2.052 55.144 53.050 0.069 0.000 0.852 117 N CB -0.574 37.941 38.487 0.048 0.000 1.018 117 N HN 0.721 nan 8.380 nan 0.000 0.423 118 H N 0.501 119.504 119.070 -0.113 0.000 2.389 118 H HA 0.136 4.642 4.556 -0.082 0.000 0.299 118 H C 2.058 177.342 175.328 -0.073 0.000 1.081 118 H CA 1.224 57.223 56.048 -0.083 0.000 1.345 118 H CB -0.271 29.471 29.762 -0.033 0.000 1.393 118 H HN 0.149 nan 8.280 nan 0.000 0.520 119 I N -0.362 120.081 120.570 -0.211 0.000 2.179 119 I HA -0.303 3.818 4.170 -0.082 0.000 0.242 119 I C 2.095 178.113 176.117 -0.164 0.000 1.088 119 I CA 1.662 62.826 61.300 -0.227 0.000 1.357 119 I CB -0.437 37.416 38.000 -0.244 0.000 1.051 119 I HN 0.415 nan 8.210 nan 0.000 0.409 120 H N -0.027 118.997 119.070 -0.077 0.000 2.390 120 H HA -0.181 4.326 4.556 -0.082 0.000 0.298 120 H C 2.537 177.872 175.328 0.012 0.000 1.106 120 H CA 1.766 57.804 56.048 -0.018 0.000 1.297 120 H CB -0.022 29.718 29.762 -0.036 0.000 1.375 120 H HN 0.400 nan 8.280 nan 0.000 0.509 121 S N -0.020 115.702 115.700 0.038 0.000 2.387 121 S HA -0.104 4.317 4.470 -0.082 0.000 0.226 121 S C 2.251 176.794 174.600 -0.096 0.000 1.026 121 S CA 1.022 59.202 58.200 -0.033 0.000 0.972 121 S CB -0.573 62.585 63.200 -0.070 0.000 0.814 121 S HN 0.162 nan 8.310 nan 0.000 0.477 122 V N 0.830 120.626 119.914 -0.197 0.000 2.358 122 V HA -0.112 3.959 4.120 -0.082 0.000 0.246 122 V C 2.246 178.331 176.094 -0.014 0.000 1.047 122 V CA 1.756 63.959 62.300 -0.163 0.000 1.035 122 V CB -1.033 30.660 31.823 -0.217 0.000 0.658 122 V HN 0.702 nan 8.190 nan 0.000 0.452 123 W N 1.307 122.543 121.300 -0.107 0.000 2.355 123 W HA -0.212 4.399 4.660 -0.082 0.000 0.309 123 W C 2.522 179.018 176.519 -0.039 0.000 1.206 123 W CA 2.278 59.590 57.345 -0.055 0.000 1.284 123 W CB -0.185 29.262 29.460 -0.022 0.000 1.145 123 W HN 0.225 nan 8.180 nan 0.000 0.502 124 K N 0.513 120.977 120.400 0.107 0.000 2.009 124 K HA -0.291 3.980 4.320 -0.082 0.000 0.210 124 K C 1.788 178.337 176.600 -0.084 0.000 1.049 124 K CA 2.401 58.694 56.287 0.010 0.000 0.929 124 K CB -0.688 31.842 32.500 0.049 0.000 0.714 124 K HN -0.014 nan 8.250 nan 0.000 0.440 125 D N 0.282 120.636 120.400 -0.077 0.000 2.116 125 D HA -0.186 4.405 4.640 -0.082 0.000 0.193 125 D C 1.989 178.205 176.300 -0.140 0.000 0.998 125 D CA 1.309 55.254 54.000 -0.093 0.000 0.836 125 D CB -0.028 40.722 40.800 -0.083 0.000 0.951 125 D HN 0.212 nan 8.370 nan 0.000 0.449 126 L N -0.122 120.979 121.223 -0.203 0.000 2.079 126 L HA -0.170 4.120 4.340 -0.082 0.000 0.210 126 L C 2.517 179.203 176.870 -0.307 0.000 1.081 126 L CA 0.716 55.390 54.840 -0.276 0.000 0.752 126 L CB -0.366 41.458 42.059 -0.392 0.000 0.896 126 L HN 0.251 nan 8.230 nan 0.000 0.433 127 L N -0.871 120.139 121.223 -0.355 0.000 2.141 127 L HA -0.172 4.119 4.340 -0.082 0.000 0.209 127 L C 2.345 179.123 176.870 -0.154 0.000 1.094 127 L CA 1.153 55.827 54.840 -0.278 0.000 0.763 127 L CB -0.353 41.547 42.059 -0.264 0.000 0.908 127 L HN 0.315 nan 8.230 nan 0.000 0.437 128 E N -0.921 119.204 120.200 -0.124 0.000 2.122 128 E HA -0.089 4.212 4.350 -0.082 0.000 0.190 128 E C 0.315 176.873 176.600 -0.071 0.000 0.977 128 E CA 0.375 56.728 56.400 -0.079 0.000 0.820 128 E CB 0.372 30.036 29.700 -0.060 0.000 0.770 128 E HN 0.169 nan 8.360 nan 0.000 0.462 129 D N 0.038 120.388 120.400 -0.083 0.000 2.471 129 D HA 0.050 4.641 4.640 -0.082 0.000 0.245 129 D C -0.224 176.029 176.300 -0.078 0.000 1.116 129 D CA -0.219 53.741 54.000 -0.067 0.000 0.853 129 D CB 1.415 42.181 40.800 -0.058 0.000 1.123 129 D HN -0.037 nan 8.370 nan 0.000 0.540 130 T N 0.408 114.923 114.554 -0.064 0.000 3.215 130 T HA 0.214 4.514 4.350 -0.082 0.000 0.271 130 T C 1.159 175.832 174.700 -0.044 0.000 1.012 130 T CA 0.305 62.368 62.100 -0.062 0.000 0.899 130 T CB -0.207 68.628 68.868 -0.055 0.000 1.089 130 T HN 0.201 nan 8.240 nan 0.000 0.552 131 V N -3.108 116.784 119.914 -0.036 0.000 3.251 131 V HA 0.367 4.437 4.120 -0.082 0.000 0.239 131 V C 0.615 176.702 176.094 -0.012 0.000 1.332 131 V CA -0.067 62.220 62.300 -0.021 0.000 1.224 131 V CB -0.319 31.494 31.823 -0.016 0.000 1.004 131 V HN 0.291 nan 8.190 nan 0.000 0.464 132 T N 4.738 119.283 114.554 -0.015 0.000 2.769 132 T HA 0.339 4.639 4.350 -0.082 0.000 0.293 132 T C -2.527 172.175 174.700 0.003 0.000 0.931 132 T CA -0.370 61.729 62.100 -0.001 0.000 1.139 132 T CB 0.608 69.474 68.868 -0.003 0.000 0.881 132 T HN 0.356 nan 8.240 nan 0.000 0.532 133 P HA 0.106 nan 4.420 nan 0.000 0.262 133 P C -0.179 177.124 177.300 0.005 0.000 1.182 133 P CA 0.021 63.141 63.100 0.033 0.000 0.761 133 P CB 0.285 32.055 31.700 0.116 0.000 0.795 134 I N 2.549 123.103 120.570 -0.027 0.000 2.428 134 I HA 0.114 4.235 4.170 -0.082 0.000 0.289 134 I C 0.990 177.092 176.117 -0.026 0.000 1.019 134 I CA -0.373 60.914 61.300 -0.022 0.000 1.351 134 I CB 0.656 38.631 38.000 -0.041 0.000 1.412 134 I HN 0.327 nan 8.210 nan 0.000 0.513 135 D N 4.369 124.770 120.400 0.002 0.000 2.443 135 D HA 0.138 4.728 4.640 -0.082 0.000 0.239 135 D C -0.314 175.960 176.300 -0.044 0.000 1.136 135 D CA 0.361 54.352 54.000 -0.014 0.000 0.879 135 D CB 0.732 41.544 40.800 0.019 0.000 1.195 135 D HN 0.612 nan 8.370 nan 0.000 0.443 136 T N -0.488 114.011 114.554 -0.092 0.000 2.906 136 T HA 0.605 4.906 4.350 -0.082 0.000 0.295 136 T C -0.401 174.159 174.700 -0.233 0.000 1.075 136 T CA -1.003 61.006 62.100 -0.153 0.000 1.005 136 T CB 1.603 70.397 68.868 -0.124 0.000 1.136 136 T HN 0.222 nan 8.240 nan 0.000 0.498 137 T N 2.129 116.400 114.554 -0.472 0.000 2.829 137 T HA 0.594 4.895 4.350 -0.082 0.000 0.282 137 T C -0.381 174.037 174.700 -0.471 0.000 0.990 137 T CA -0.603 61.181 62.100 -0.527 0.000 1.028 137 T CB 0.759 69.134 68.868 -0.820 0.000 0.951 137 T HN 0.723 nan 8.240 nan 0.000 0.460 138 I N 3.830 124.293 120.570 -0.179 0.000 2.404 138 I HA 0.595 4.716 4.170 -0.082 0.000 0.293 138 I C -0.868 175.267 176.117 0.031 0.000 0.992 138 I CA -0.827 60.458 61.300 -0.025 0.000 1.149 138 I CB 0.723 38.761 38.000 0.063 0.000 1.315 138 I HN 0.508 nan 8.210 nan 0.000 0.446 139 M N 6.038 125.704 119.600 0.110 0.000 2.575 139 M HA 0.504 4.935 4.480 -0.082 0.000 0.284 139 M C -0.832 175.531 176.300 0.105 0.000 1.253 139 M CA -0.795 54.578 55.300 0.123 0.000 0.861 139 M CB 2.208 34.930 32.600 0.203 0.000 1.733 139 M HN 0.602 nan 8.290 nan 0.000 0.462 140 A N 2.090 124.953 122.820 0.073 0.000 2.320 140 A HA 0.450 4.721 4.320 -0.082 0.000 0.287 140 A C -0.348 177.277 177.584 0.068 0.000 1.181 140 A CA -0.364 51.710 52.037 0.061 0.000 0.831 140 A CB 0.193 19.216 19.000 0.039 0.000 1.102 140 A HN 0.779 nan 8.150 nan 0.000 0.513 141 K N 1.846 122.288 120.400 0.071 0.000 2.326 141 K HA 0.107 4.378 4.320 -0.082 0.000 0.275 141 K C -0.587 176.034 176.600 0.035 0.000 1.018 141 K CA 0.262 56.581 56.287 0.052 0.000 0.962 141 K CB 0.433 32.970 32.500 0.061 0.000 0.953 141 K HN 0.784 nan 8.250 nan 0.000 0.475 142 N N 2.544 121.238 118.700 -0.009 0.000 2.501 142 N HA 0.136 4.827 4.740 -0.082 0.000 0.245 142 N C -1.339 174.079 175.510 -0.153 0.000 0.974 142 N CA -0.401 52.616 53.050 -0.055 0.000 0.941 142 N CB 1.216 39.668 38.487 -0.058 0.000 1.122 142 N HN 0.395 nan 8.380 nan 0.000 0.507 143 E N 0.893 120.992 120.200 -0.168 0.000 2.288 143 E HA 0.447 4.747 4.350 -0.082 0.000 0.268 143 E C -0.943 175.305 176.600 -0.586 0.000 0.885 143 E CA -0.964 55.219 56.400 -0.360 0.000 0.767 143 E CB 2.565 32.113 29.700 -0.253 0.000 1.220 143 E HN 0.098 nan 8.360 nan 0.000 0.427 144 V N 3.073 122.473 119.914 -0.858 0.000 2.481 144 V HA 0.484 4.555 4.120 -0.082 0.000 0.286 144 V C -0.753 174.691 176.094 -1.084 0.000 1.042 144 V CA -0.207 61.578 62.300 -0.858 0.000 0.928 144 V CB 0.234 31.630 31.823 -0.711 0.000 0.986 144 V HN 0.509 nan 8.190 nan 0.000 0.462 145 F N 1.918 121.507 119.950 -0.601 0.000 2.664 145 F HA 0.555 5.033 4.527 -0.082 0.000 0.317 145 F C 0.057 175.671 175.800 -0.310 0.000 1.108 145 F CA -0.721 57.019 58.000 -0.435 0.000 0.957 145 F CB 1.309 40.058 39.000 -0.419 0.000 1.365 145 F HN 0.504 nan 8.300 nan 0.000 0.475 146 C N 2.950 122.350 119.300 0.166 0.000 2.388 146 C HA 0.721 5.132 4.460 -0.082 0.000 0.362 146 C C 0.183 175.387 174.990 0.356 0.000 1.266 146 C CA -0.773 58.379 59.018 0.223 0.000 2.028 146 C CB -0.317 27.510 27.740 0.145 0.000 2.440 146 C HN 0.691 nan 8.230 nan 0.000 0.547 147 V N 5.237 125.394 119.914 0.405 0.000 2.720 147 V HA 0.310 4.381 4.120 -0.082 0.000 0.307 147 V C -0.004 176.180 176.094 0.151 0.000 1.071 147 V CA 0.445 62.912 62.300 0.278 0.000 1.199 147 V CB -0.431 31.474 31.823 0.136 0.000 0.900 147 V HN 1.286 nan 8.190 nan 0.000 0.494 155 K N 3.455 123.838 120.400 -0.029 0.000 2.448 155 K HA 0.143 4.413 4.320 -0.082 0.000 0.278 155 K C -2.131 174.473 176.600 0.006 0.000 1.009 155 K CA -1.235 55.004 56.287 -0.080 0.000 0.995 155 K CB 0.199 32.512 32.500 -0.312 0.000 0.917 155 K HN 0.179 nan 8.250 nan 0.000 0.481 156 P HA 0.013 nan 4.420 nan 0.000 0.274 156 P C -0.840 176.492 177.300 0.053 0.000 1.246 156 P CA -0.449 62.664 63.100 0.022 0.000 0.795 156 P CB 0.516 32.214 31.700 -0.002 0.000 1.006 157 A N 2.577 125.437 122.820 0.066 0.000 2.540 157 A HA 0.039 4.310 4.320 -0.082 0.000 0.239 157 A C 0.601 178.228 177.584 0.072 0.000 1.061 157 A CA 0.068 52.156 52.037 0.084 0.000 0.758 157 A CB -0.422 18.616 19.000 0.065 0.000 0.991 157 A HN 0.416 nan 8.150 nan 0.000 0.502 158 R N 0.675 121.236 120.500 0.100 0.000 2.738 158 R HA 0.300 4.591 4.340 -0.082 0.000 0.268 158 R C -0.779 175.576 176.300 0.092 0.000 1.062 158 R CA -0.543 55.618 56.100 0.101 0.000 1.158 158 R CB 0.176 30.552 30.300 0.126 0.000 1.046 158 R HN 0.493 nan 8.270 nan 0.000 0.493 159 L N 2.168 123.451 121.223 0.100 0.000 2.334 159 L HA 0.460 4.750 4.340 -0.082 0.000 0.275 159 L C -0.274 176.684 176.870 0.146 0.000 1.036 159 L CA -0.626 54.277 54.840 0.106 0.000 0.807 159 L CB 1.229 43.341 42.059 0.088 0.000 1.231 159 L HN 0.479 nan 8.230 nan 0.000 0.438 160 I N 2.134 122.808 120.570 0.173 0.000 2.498 160 I HA 0.616 4.737 4.170 -0.082 0.000 0.290 160 I C -1.117 175.174 176.117 0.290 0.000 1.032 160 I CA -0.371 61.069 61.300 0.234 0.000 1.073 160 I CB 1.941 40.076 38.000 0.225 0.000 1.251 160 I HN 0.187 nan 8.210 nan 0.000 0.426 161 V N 8.782 128.869 119.914 0.287 0.000 2.443 161 V HA 0.587 4.658 4.120 -0.082 0.000 0.293 161 V C -0.952 175.297 176.094 0.259 0.000 1.021 161 V CA -0.464 61.949 62.300 0.188 0.000 0.848 161 V CB 1.078 32.993 31.823 0.154 0.000 0.998 161 V HN 0.580 nan 8.190 nan 0.000 0.424 162 F N 5.135 125.129 119.950 0.072 0.000 2.608 162 F HA 0.939 5.418 4.527 -0.081 0.000 0.309 162 F C -3.063 172.775 175.800 0.064 0.000 1.103 162 F CA -2.627 55.416 58.000 0.072 0.000 0.954 162 F CB 1.777 40.815 39.000 0.063 0.000 1.267 162 F HN 0.292 nan 8.300 nan 0.000 0.444 163 P HA 0.187 nan 4.420 nan 0.000 0.279 163 P C -1.019 176.407 177.300 0.209 0.000 1.276 163 P CA -0.156 63.017 63.100 0.121 0.000 0.801 163 P CB 1.186 32.956 31.700 0.117 0.000 1.127 164 D N -0.816 119.689 120.400 0.174 0.000 2.400 164 D HA -0.046 4.545 4.640 -0.082 0.000 0.238 164 D C 1.338 177.770 176.300 0.220 0.000 1.157 164 D CA -0.274 53.858 54.000 0.221 0.000 0.889 164 D CB 0.282 41.265 40.800 0.306 0.000 1.199 164 D HN 0.115 nan 8.370 nan 0.000 0.436 165 L N 3.327 124.664 121.223 0.190 0.000 2.081 165 L HA -0.017 4.273 4.340 -0.082 0.000 0.212 165 L C 2.000 179.004 176.870 0.224 0.000 1.080 165 L CA 2.583 57.520 54.840 0.162 0.000 0.754 165 L CB -1.102 41.005 42.059 0.080 0.000 0.893 165 L HN 0.642 nan 8.230 nan 0.000 0.433 166 G N -0.988 108.006 108.800 0.322 0.000 2.446 166 G HA2 -0.230 3.680 3.960 -0.082 0.000 0.217 166 G HA3 -0.230 3.680 3.960 -0.082 0.000 0.217 166 G C 1.527 176.514 174.900 0.145 0.000 1.168 166 G CA 1.214 46.493 45.100 0.299 0.000 0.771 166 G HN 0.364 nan 8.290 nan 0.000 0.551 167 V N 0.848 120.845 119.914 0.139 0.000 2.407 167 V HA -0.186 3.885 4.120 -0.082 0.000 0.248 167 V C 2.927 179.094 176.094 0.122 0.000 1.055 167 V CA 1.988 64.350 62.300 0.103 0.000 1.049 167 V CB -0.488 31.387 31.823 0.088 0.000 0.662 167 V HN 0.343 nan 8.190 nan 0.000 0.455 168 R N -0.266 120.315 120.500 0.136 0.000 2.081 168 R HA -0.110 4.181 4.340 -0.082 0.000 0.235 168 R C 2.249 178.606 176.300 0.096 0.000 1.131 168 R CA 1.425 57.600 56.100 0.124 0.000 0.960 168 R CB -0.633 29.735 30.300 0.113 0.000 0.856 168 R HN 0.435 nan 8.270 nan 0.000 0.436 169 V N 0.611 120.573 119.914 0.081 0.000 2.343 169 V HA -0.300 3.771 4.120 -0.082 0.000 0.247 169 V C 2.533 178.660 176.094 0.055 0.000 1.051 169 V CA 1.584 63.905 62.300 0.035 0.000 1.036 169 V CB -0.509 31.320 31.823 0.010 0.000 0.654 169 V HN 0.443 nan 8.190 nan 0.000 0.451 170 C N -0.158 119.218 119.300 0.127 0.000 2.429 170 C HA -0.146 4.265 4.460 -0.082 0.000 0.277 170 C C 2.673 177.844 174.990 0.302 0.000 1.262 170 C CA 0.876 60.064 59.018 0.283 0.000 1.733 170 C CB -1.012 26.933 27.740 0.342 0.000 2.010 170 C HN 0.618 nan 8.230 nan 0.000 0.483 171 E N 0.903 121.226 120.200 0.206 0.000 2.070 171 E HA -0.262 4.039 4.350 -0.082 0.000 0.197 171 E C 2.145 178.863 176.600 0.197 0.000 1.004 171 E CA 1.399 57.927 56.400 0.213 0.000 0.805 171 E CB -0.197 29.633 29.700 0.218 0.000 0.744 171 E HN 0.644 nan 8.360 nan 0.000 0.451 172 K N 0.313 120.798 120.400 0.142 0.000 2.032 172 K HA -0.140 4.131 4.320 -0.082 0.000 0.209 172 K C 2.251 178.920 176.600 0.114 0.000 1.048 172 K CA 1.536 57.892 56.287 0.115 0.000 0.927 172 K CB -0.160 32.335 32.500 -0.009 0.000 0.712 172 K HN 0.117 nan 8.250 nan 0.000 0.441 173 M N 0.257 119.893 119.600 0.060 0.000 2.080 173 M HA -0.211 4.219 4.480 -0.082 0.000 0.260 173 M C 2.451 178.824 176.300 0.122 0.000 1.068 173 M CA 1.868 57.152 55.300 -0.026 0.000 1.109 173 M CB -0.406 32.004 32.600 -0.317 0.000 1.342 173 M HN 0.263 nan 8.290 nan 0.000 0.405 174 A N -0.621 122.389 122.820 0.317 0.000 1.929 174 A HA 0.005 4.276 4.320 -0.082 0.000 0.216 174 A C 1.857 179.540 177.584 0.165 0.000 1.176 174 A CA 1.268 53.505 52.037 0.333 0.000 0.628 174 A CB -0.198 19.002 19.000 0.333 0.000 0.816 174 A HN 0.511 nan 8.150 nan 0.000 0.444 175 L N -3.353 117.951 121.223 0.135 0.000 3.174 175 L HA 0.189 4.480 4.340 -0.082 0.000 0.283 175 L C 1.798 178.699 176.870 0.050 0.000 1.187 175 L CA 0.012 54.872 54.840 0.033 0.000 1.018 175 L CB 0.114 42.163 42.059 -0.017 0.000 1.433 175 L HN 0.436 nan 8.230 nan 0.000 0.593 176 Y N 1.504 121.816 120.300 0.019 0.000 2.114 176 Y HA -0.348 4.152 4.550 -0.084 0.000 0.282 176 Y C 2.155 178.083 175.900 0.046 0.000 1.165 176 Y CA 2.377 60.502 58.100 0.041 0.000 1.148 176 Y CB 0.055 38.529 38.460 0.023 0.000 0.972 176 Y HN 0.244 nan 8.280 nan 0.000 0.504 177 D N -0.851 119.563 120.400 0.024 0.000 2.117 177 D HA -0.156 4.435 4.640 -0.082 0.000 0.198 177 D C 2.215 178.441 176.300 -0.123 0.000 0.982 177 D CA 1.389 55.350 54.000 -0.064 0.000 0.828 177 D CB -0.199 40.626 40.800 0.043 0.000 0.967 177 D HN 0.251 nan 8.370 nan 0.000 0.464 178 V N 0.511 120.362 119.914 -0.105 0.000 2.233 178 V HA -0.244 3.827 4.120 -0.082 0.000 0.247 178 V C 2.715 178.693 176.094 -0.193 0.000 1.050 178 V CA 1.920 64.135 62.300 -0.140 0.000 1.010 178 V CB -0.775 30.938 31.823 -0.184 0.000 0.637 178 V HN 0.347 nan 8.190 nan 0.000 0.444 179 V N -2.201 117.577 119.914 -0.227 0.000 2.759 179 V HA -0.123 3.947 4.120 -0.082 0.000 0.256 179 V C 2.124 178.067 176.094 -0.251 0.000 1.080 179 V CA 2.160 64.321 62.300 -0.230 0.000 1.101 179 V CB -0.538 31.171 31.823 -0.190 0.000 0.698 179 V HN 0.472 nan 8.190 nan 0.000 0.477 180 S N 0.551 116.092 115.700 -0.264 0.000 2.414 180 S HA -0.050 4.371 4.470 -0.082 0.000 0.227 180 S C 1.873 176.374 174.600 -0.165 0.000 1.022 180 S CA 1.711 59.776 58.200 -0.224 0.000 0.958 180 S CB -0.142 62.851 63.200 -0.345 0.000 0.797 180 S HN 0.801 nan 8.310 nan 0.000 0.493 181 T N 1.377 115.827 114.554 -0.174 0.000 2.999 181 T HA 0.294 4.595 4.350 -0.082 0.000 0.247 181 T C 1.636 176.229 174.700 -0.178 0.000 1.012 181 T CA -0.159 61.857 62.100 -0.140 0.000 1.048 181 T CB -0.106 68.705 68.868 -0.096 0.000 1.020 181 T HN 0.198 nan 8.240 nan 0.000 0.478 182 L N 2.000 123.110 121.223 -0.189 0.000 2.056 182 L HA 0.038 4.329 4.340 -0.082 0.000 0.207 182 L C -1.027 175.672 176.870 -0.284 0.000 1.078 182 L CA 1.213 55.947 54.840 -0.176 0.000 0.749 182 L CB -0.871 41.130 42.059 -0.097 0.000 0.901 182 L HN 0.115 nan 8.230 nan 0.000 0.433 183 P HA -0.219 nan 4.420 nan 0.000 0.215 183 P C 1.407 178.274 177.300 -0.722 0.000 1.153 183 P CA 1.217 63.873 63.100 -0.740 0.000 0.853 183 P CB -0.188 30.666 31.700 -1.411 0.000 0.788 184 Q N 0.119 119.548 119.800 -0.618 0.000 2.167 184 Q HA -0.093 4.198 4.340 -0.082 0.000 0.202 184 Q C 1.914 177.791 176.000 -0.204 0.000 0.970 184 Q CA 1.385 57.014 55.803 -0.289 0.000 0.855 184 Q CB -0.631 28.037 28.738 -0.117 0.000 0.911 184 Q HN 0.076 nan 8.270 nan 0.000 0.438 185 V N 0.070 119.866 119.914 -0.196 0.000 2.307 185 V HA -0.203 3.868 4.120 -0.082 0.000 0.245 185 V C 2.532 178.539 176.094 -0.145 0.000 1.045 185 V CA 1.420 63.639 62.300 -0.135 0.000 1.024 185 V CB -0.532 31.226 31.823 -0.108 0.000 0.651 185 V HN 0.128 nan 8.190 nan 0.000 0.449 186 V N -0.697 119.100 119.914 -0.196 0.000 2.427 186 V HA -0.222 3.849 4.120 -0.082 0.000 0.248 186 V C 2.044 177.968 176.094 -0.283 0.000 1.051 186 V CA 2.281 64.458 62.300 -0.206 0.000 1.048 186 V CB -0.410 31.279 31.823 -0.222 0.000 0.666 186 V HN 0.492 nan 8.190 nan 0.000 0.456 187 M N -1.962 117.421 119.600 -0.362 0.000 2.379 187 M HA 0.392 4.823 4.480 -0.082 0.000 0.265 187 M C 1.382 177.568 176.300 -0.191 0.000 1.095 187 M CA 0.776 55.792 55.300 -0.472 0.000 1.075 187 M CB 0.859 33.046 32.600 -0.688 0.000 1.443 187 M HN 0.434 nan 8.290 nan 0.000 0.519 188 G N 1.588 110.307 108.800 -0.134 0.000 2.550 188 G HA2 -0.377 3.534 3.960 -0.082 0.000 0.277 188 G HA3 -0.377 3.534 3.960 -0.082 0.000 0.277 188 G C 0.776 175.633 174.900 -0.070 0.000 1.190 188 G CA 0.694 45.754 45.100 -0.066 0.000 0.971 188 G HN 0.513 nan 8.290 nan 0.000 0.559 189 S N -0.550 115.131 115.700 -0.033 0.000 2.474 189 S HA 0.078 4.499 4.470 -0.082 0.000 0.235 189 S C 2.216 176.685 174.600 -0.219 0.000 0.997 189 S CA 1.998 60.136 58.200 -0.103 0.000 0.949 189 S CB -0.100 63.116 63.200 0.027 0.000 0.766 189 S HN 1.067 nan 8.310 nan 0.000 0.517 190 S N 0.236 115.914 115.700 -0.036 0.000 2.481 190 S HA 0.108 4.529 4.470 -0.082 0.000 0.231 190 S C 0.260 174.843 174.600 -0.028 0.000 0.996 190 S CA -0.033 58.191 58.200 0.040 0.000 0.942 190 S CB -0.436 62.897 63.200 0.221 0.000 0.768 190 S HN 0.697 nan 8.310 nan 0.000 0.520 191 Y N 2.976 123.122 120.300 -0.257 0.000 2.637 191 Y HA 0.400 4.901 4.550 -0.080 0.000 0.350 191 Y C 1.259 176.908 175.900 -0.419 0.000 1.069 191 Y CA -1.295 56.623 58.100 -0.304 0.000 1.397 191 Y CB -0.010 38.277 38.460 -0.288 0.000 1.163 191 Y HN 0.057 nan 8.280 nan 0.000 0.527 192 G N 4.378 112.718 108.800 -0.767 0.000 2.464 192 G HA2 -0.224 3.687 3.960 -0.082 0.000 0.217 192 G HA3 -0.224 3.687 3.960 -0.082 0.000 0.217 192 G C 1.032 175.410 174.900 -0.871 0.000 1.138 192 G CA 0.116 44.800 45.100 -0.694 0.000 0.793 192 G HN 0.624 nan 8.290 nan 0.000 0.539 193 F N 1.374 120.624 119.950 -1.167 0.000 2.748 193 F HA 0.050 4.524 4.527 -0.089 0.000 0.299 193 F C 2.791 178.381 175.800 -0.350 0.000 1.154 193 F CA 0.678 58.136 58.000 -0.904 0.000 1.446 193 F CB -0.055 38.394 39.000 -0.919 0.000 1.112 193 F HN 0.368 nan 8.300 nan 0.000 0.584 194 Q N -0.771 118.804 119.800 -0.375 0.000 2.472 194 Q HA -0.100 4.190 4.340 -0.082 0.000 0.208 194 Q C -0.650 175.266 176.000 -0.141 0.000 0.958 194 Q CA 0.811 56.495 55.803 -0.197 0.000 0.932 194 Q CB -0.311 28.215 28.738 -0.353 0.000 1.007 194 Q HN 0.270 nan 8.270 nan 0.000 0.508 195 Y N 1.690 122.018 120.300 0.047 0.000 2.360 195 Y HA 0.313 4.805 4.550 -0.096 0.000 0.337 195 Y C 0.519 176.245 175.900 -0.290 0.000 1.039 195 Y CA -1.557 56.494 58.100 -0.083 0.000 1.109 195 Y CB 1.563 39.940 38.460 -0.138 0.000 1.201 195 Y HN 0.107 nan 8.280 nan 0.000 0.458 196 S N 2.854 118.239 115.700 -0.524 0.000 2.608 196 S HA 0.231 4.652 4.470 -0.082 0.000 0.261 196 S C -1.993 172.253 174.600 -0.590 0.000 1.314 196 S CA -0.996 56.422 58.200 -1.303 0.000 0.992 196 S CB 1.205 63.834 63.200 -0.952 0.000 0.935 196 S HN 0.418 nan 8.310 nan 0.000 0.564 197 P HA -0.001 nan 4.420 nan 0.000 0.215 197 P C 1.761 178.960 177.300 -0.169 0.000 1.157 197 P CA 1.737 64.684 63.100 -0.256 0.000 0.868 197 P CB -0.572 31.003 31.700 -0.208 0.000 0.788 198 G N -0.347 108.319 108.800 -0.223 0.000 2.442 198 G HA2 -0.287 3.624 3.960 -0.082 0.000 0.219 198 G HA3 -0.287 3.624 3.960 -0.082 0.000 0.219 198 G C 1.558 176.391 174.900 -0.111 0.000 1.141 198 G CA 0.678 45.712 45.100 -0.110 0.000 0.763 198 G HN 0.316 nan 8.290 nan 0.000 0.554 199 Q N -0.587 119.123 119.800 -0.150 0.000 2.079 199 Q HA -0.007 4.284 4.340 -0.082 0.000 0.200 199 Q C 2.625 178.448 176.000 -0.295 0.000 0.974 199 Q CA 1.028 56.740 55.803 -0.152 0.000 0.840 199 Q CB -0.142 28.579 28.738 -0.029 0.000 0.898 199 Q HN 0.460 nan 8.270 nan 0.000 0.430 200 R N 0.369 120.729 120.500 -0.232 0.000 2.081 200 R HA -0.132 4.159 4.340 -0.082 0.000 0.235 200 R C 2.050 178.266 176.300 -0.140 0.000 1.131 200 R CA 1.412 57.375 56.100 -0.228 0.000 0.960 200 R CB -0.041 30.226 30.300 -0.055 0.000 0.856 200 R HN 0.123 nan 8.270 nan 0.000 0.436 201 V N 0.986 120.845 119.914 -0.092 0.000 2.427 201 V HA -0.182 3.889 4.120 -0.082 0.000 0.248 201 V C 2.308 178.339 176.094 -0.105 0.000 1.051 201 V CA 2.046 64.303 62.300 -0.072 0.000 1.048 201 V CB -0.669 31.151 31.823 -0.005 0.000 0.666 201 V HN 0.455 nan 8.190 nan 0.000 0.456 202 E N 0.084 120.228 120.200 -0.095 0.000 2.051 202 E HA -0.258 4.043 4.350 -0.082 0.000 0.192 202 E C 2.096 178.630 176.600 -0.110 0.000 0.991 202 E CA 1.588 57.934 56.400 -0.090 0.000 0.799 202 E CB -0.193 29.469 29.700 -0.064 0.000 0.748 202 E HN 0.549 nan 8.360 nan 0.000 0.449 203 F N 1.273 121.043 119.950 -0.299 0.000 2.102 203 F HA -0.166 4.309 4.527 -0.086 0.000 0.298 203 F C 1.953 177.636 175.800 -0.195 0.000 1.105 203 F CA 1.336 59.154 58.000 -0.304 0.000 1.239 203 F CB -0.241 38.418 39.000 -0.568 0.000 0.991 203 F HN 0.002 nan 8.300 nan 0.000 0.474 204 L N -0.799 120.280 121.223 -0.240 0.000 2.017 204 L HA -0.231 4.059 4.340 -0.082 0.000 0.208 204 L C 2.380 179.096 176.870 -0.256 0.000 1.073 204 L CA 1.133 55.813 54.840 -0.266 0.000 0.745 204 L CB -0.869 41.093 42.059 -0.162 0.000 0.894 204 L HN 0.008 nan 8.230 nan 0.000 0.432 205 V N -0.096 119.656 119.914 -0.270 0.000 2.307 205 V HA -0.250 3.821 4.120 -0.082 0.000 0.245 205 V C 2.220 178.198 176.094 -0.192 0.000 1.045 205 V CA 1.813 63.932 62.300 -0.301 0.000 1.024 205 V CB -0.663 30.868 31.823 -0.488 0.000 0.651 205 V HN 0.457 nan 8.190 nan 0.000 0.449 206 N N 0.117 118.694 118.700 -0.205 0.000 2.104 206 N HA -0.146 4.545 4.740 -0.082 0.000 0.190 206 N C 1.921 177.312 175.510 -0.198 0.000 1.024 206 N CA 1.995 54.945 53.050 -0.166 0.000 0.853 206 N CB -0.719 37.684 38.487 -0.139 0.000 1.008 206 N HN 0.448 nan 8.380 nan 0.000 0.424 207 T N 0.523 114.871 114.554 -0.343 0.000 2.674 207 T HA -0.163 4.137 4.350 -0.082 0.000 0.265 207 T C 1.507 176.113 174.700 -0.157 0.000 1.039 207 T CA 0.847 62.739 62.100 -0.347 0.000 1.150 207 T CB -0.367 68.145 68.868 -0.593 0.000 0.864 207 T HN 0.412 nan 8.240 nan 0.000 0.427 208 W N 2.165 123.297 121.300 -0.281 0.000 2.318 208 W HA -0.180 4.431 4.660 -0.083 0.000 0.313 208 W C 2.015 178.442 176.519 -0.153 0.000 1.221 208 W CA 1.512 58.737 57.345 -0.200 0.000 1.266 208 W CB -0.243 29.094 29.460 -0.206 0.000 1.150 208 W HN 0.276 nan 8.180 nan 0.000 0.496 209 K N 0.176 120.583 120.400 0.012 0.000 2.211 209 K HA -0.143 4.128 4.320 -0.082 0.000 0.203 209 K C 2.158 178.696 176.600 -0.103 0.000 1.050 209 K CA 1.671 57.932 56.287 -0.044 0.000 0.945 209 K CB -0.318 32.169 32.500 -0.023 0.000 0.732 209 K HN 0.085 nan 8.250 nan 0.000 0.451 210 S N 0.586 116.213 115.700 -0.123 0.000 2.515 210 S HA -0.020 4.400 4.470 -0.082 0.000 0.231 210 S C 0.480 174.999 174.600 -0.135 0.000 0.987 210 S CA 0.460 58.592 58.200 -0.113 0.000 0.936 210 S CB 0.006 63.141 63.200 -0.108 0.000 0.766 210 S HN -0.024 nan 8.310 nan 0.000 0.528 211 K N 1.689 121.967 120.400 -0.203 0.000 2.130 211 K HA 0.388 4.658 4.320 -0.082 0.000 0.268 211 K C 0.520 176.997 176.600 -0.204 0.000 0.983 211 K CA -0.484 55.671 56.287 -0.220 0.000 0.893 211 K CB 1.207 33.515 32.500 -0.320 0.000 1.066 211 K HN 0.118 nan 8.250 nan 0.000 0.450 212 K N 0.985 121.297 120.400 -0.147 0.000 2.026 212 K HA -0.070 4.201 4.320 -0.082 0.000 0.208 212 K C 0.076 176.598 176.600 -0.130 0.000 1.048 212 K CA 1.198 57.417 56.287 -0.114 0.000 0.929 212 K CB 0.108 32.560 32.500 -0.079 0.000 0.713 212 K HN 0.383 nan 8.250 nan 0.000 0.439 213 N N 0.853 119.464 118.700 -0.148 0.000 2.716 213 N HA 0.199 4.890 4.740 -0.082 0.000 0.253 213 N C -2.823 172.557 175.510 -0.216 0.000 1.170 213 N CA -1.537 51.426 53.050 -0.145 0.000 0.807 213 N CB 1.468 39.903 38.487 -0.087 0.000 1.183 213 N HN 0.020 nan 8.380 nan 0.000 0.524 214 P HA 0.104 nan 4.420 nan 0.000 0.271 214 P C -0.313 176.685 177.300 -0.503 0.000 1.216 214 P CA -0.248 62.380 63.100 -0.786 0.000 0.776 214 P CB 1.178 31.721 31.700 -1.928 0.000 0.881 215 M N 2.248 121.647 119.600 -0.335 0.000 2.518 215 M HA 0.678 5.109 4.480 -0.082 0.000 0.300 215 M C -1.024 175.272 176.300 -0.008 0.000 1.175 215 M CA -0.379 54.859 55.300 -0.102 0.000 0.890 215 M CB 2.526 35.138 32.600 0.020 0.000 1.710 215 M HN 0.577 nan 8.290 nan 0.000 0.453 216 G N 3.180 112.077 108.800 0.160 0.000 2.672 216 G HA2 0.832 4.742 3.960 -0.082 0.000 0.292 216 G HA3 0.832 4.742 3.960 -0.082 0.000 0.292 216 G C -2.013 172.982 174.900 0.159 0.000 1.375 216 G CA -0.632 44.557 45.100 0.148 0.000 0.890 216 G HN 0.810 nan 8.290 nan 0.000 0.476 217 F N -0.708 119.209 119.950 -0.055 0.000 2.693 217 F HA 0.802 5.281 4.527 -0.079 0.000 0.309 217 F C -0.216 175.568 175.800 -0.026 0.000 1.129 217 F CA -1.448 56.515 58.000 -0.062 0.000 0.948 217 F CB 1.314 40.259 39.000 -0.091 0.000 1.315 217 F HN 0.651 nan 8.300 nan 0.000 0.447 218 S N 0.739 116.526 115.700 0.145 0.000 2.608 218 S HA 0.640 5.061 4.470 -0.082 0.000 0.291 218 S C -1.597 173.201 174.600 0.329 0.000 1.146 218 S CA -0.588 57.681 58.200 0.116 0.000 1.043 218 S CB 1.685 64.927 63.200 0.070 0.000 1.037 218 S HN 0.826 nan 8.310 nan 0.000 0.520 219 Y N 1.372 121.785 120.300 0.188 0.000 2.328 219 Y HA 0.412 4.912 4.550 -0.083 0.000 0.333 219 Y C -0.834 175.188 175.900 0.204 0.000 0.958 219 Y CA -0.909 57.357 58.100 0.276 0.000 1.167 219 Y CB 1.263 39.979 38.460 0.427 0.000 1.151 219 Y HN 0.851 nan 8.280 nan 0.000 0.470 220 D N 4.444 124.700 120.400 -0.239 0.000 2.411 220 D HA 0.177 4.768 4.640 -0.082 0.000 0.225 220 D C -0.585 175.550 176.300 -0.276 0.000 1.156 220 D CA 0.039 53.948 54.000 -0.152 0.000 0.874 220 D CB 0.748 41.488 40.800 -0.101 0.000 1.034 220 D HN 0.457 nan 8.370 nan 0.000 0.502 221 T N 3.735 118.307 114.554 0.029 0.000 2.884 221 T HA 0.120 4.421 4.350 -0.082 0.000 0.298 221 T C 0.455 175.238 174.700 0.139 0.000 0.998 221 T CA -0.449 61.753 62.100 0.170 0.000 1.124 221 T CB 0.707 69.900 68.868 0.542 0.000 0.931 221 T HN 0.285 nan 8.240 nan 0.000 0.531 222 R N 2.326 122.872 120.500 0.077 0.000 2.343 222 R HA 0.135 4.426 4.340 -0.082 0.000 0.326 222 R C 0.161 176.570 176.300 0.181 0.000 1.055 222 R CA -0.211 55.932 56.100 0.071 0.000 0.961 222 R CB -0.622 29.658 30.300 -0.034 0.000 0.978 222 R HN 0.934 nan 8.270 nan 0.000 0.443 223 C N 6.567 126.003 119.300 0.227 0.000 3.514 223 C HA -0.192 4.219 4.460 -0.082 0.000 0.286 223 C C 1.324 176.521 174.990 0.345 0.000 1.302 223 C CA 0.141 59.341 59.018 0.303 0.000 2.239 223 C CB -2.377 25.593 27.740 0.383 0.000 1.429 223 C HN 1.073 nan 8.230 nan 0.000 0.565 224 F N 1.871 121.939 119.950 0.197 0.000 2.063 224 F HA -0.171 4.308 4.527 -0.079 0.000 0.298 224 F C 1.826 177.732 175.800 0.176 0.000 1.105 224 F CA 2.661 60.774 58.000 0.190 0.000 1.215 224 F CB -0.112 38.988 39.000 0.167 0.000 0.972 224 F HN 0.582 nan 8.300 nan 0.000 0.483 225 D N -0.474 120.156 120.400 0.382 0.000 2.133 225 D HA -0.170 4.420 4.640 -0.082 0.000 0.195 225 D C 2.456 178.811 176.300 0.092 0.000 0.997 225 D CA 1.722 55.873 54.000 0.251 0.000 0.840 225 D CB -0.550 40.397 40.800 0.244 0.000 0.947 225 D HN 0.252 nan 8.370 nan 0.000 0.452 226 S N -0.584 115.174 115.700 0.097 0.000 2.447 226 S HA -0.108 4.312 4.470 -0.082 0.000 0.233 226 S C 2.032 176.557 174.600 -0.124 0.000 1.006 226 S CA 1.387 59.529 58.200 -0.096 0.000 0.957 226 S CB -0.255 62.829 63.200 -0.193 0.000 0.773 226 S HN 0.538 nan 8.310 nan 0.000 0.507 227 T N -0.456 114.125 114.554 0.046 0.000 3.055 227 T HA 0.117 4.417 4.350 -0.082 0.000 0.265 227 T C 0.626 175.259 174.700 -0.112 0.000 1.111 227 T CA 0.078 62.201 62.100 0.037 0.000 1.118 227 T CB -0.393 68.460 68.868 -0.025 0.000 0.909 227 T HN 0.039 nan 8.240 nan 0.000 0.501 228 V N 3.905 123.725 119.914 -0.156 0.000 2.479 228 V HA 0.342 4.413 4.120 -0.082 0.000 0.281 228 V C 1.087 177.139 176.094 -0.071 0.000 1.031 228 V CA -0.191 62.042 62.300 -0.112 0.000 1.038 228 V CB 0.276 32.077 31.823 -0.037 0.000 0.981 228 V HN 0.737 nan 8.190 nan 0.000 0.478 229 T N 0.784 115.307 114.554 -0.051 0.000 2.923 229 T HA 0.344 4.645 4.350 -0.082 0.000 0.281 229 T C 1.024 175.714 174.700 -0.017 0.000 0.995 229 T CA -0.385 61.690 62.100 -0.042 0.000 0.985 229 T CB 1.552 70.390 68.868 -0.051 0.000 1.114 229 T HN 0.654 nan 8.240 nan 0.000 0.548 230 E N 0.445 120.642 120.200 -0.006 0.000 2.085 230 E HA -0.286 4.014 4.350 -0.082 0.000 0.194 230 E C 1.948 178.554 176.600 0.011 0.000 0.994 230 E CA 1.747 58.154 56.400 0.013 0.000 0.801 230 E CB -0.243 29.473 29.700 0.026 0.000 0.743 230 E HN 0.766 nan 8.360 nan 0.000 0.453 231 N N 0.673 119.371 118.700 -0.003 0.000 2.036 231 N HA -0.218 4.473 4.740 -0.082 0.000 0.195 231 N C 1.469 176.991 175.510 0.019 0.000 1.037 231 N CA 2.249 55.299 53.050 -0.000 0.000 0.855 231 N CB -0.156 38.313 38.487 -0.030 0.000 1.033 231 N HN 0.142 nan 8.380 nan 0.000 0.423 232 D N -0.041 120.370 120.400 0.018 0.000 2.123 232 D HA -0.140 4.450 4.640 -0.082 0.000 0.196 232 D C 1.952 178.262 176.300 0.017 0.000 0.992 232 D CA 1.104 55.127 54.000 0.039 0.000 0.833 232 D CB -0.245 40.574 40.800 0.031 0.000 0.954 232 D HN 0.496 nan 8.370 nan 0.000 0.455 233 I N 0.332 120.912 120.570 0.017 0.000 2.500 233 I HA -0.119 4.002 4.170 -0.082 0.000 0.252 233 I C 2.449 178.567 176.117 0.003 0.000 1.142 233 I CA 0.554 61.867 61.300 0.021 0.000 1.451 233 I CB -0.029 38.008 38.000 0.062 0.000 1.093 233 I HN -0.130 nan 8.210 nan 0.000 0.430 234 R N 0.248 120.753 120.500 0.008 0.000 2.092 234 R HA -0.085 4.206 4.340 -0.082 0.000 0.231 234 R C 2.329 178.604 176.300 -0.040 0.000 1.119 234 R CA 1.044 57.142 56.100 -0.003 0.000 0.970 234 R CB -0.375 29.930 30.300 0.009 0.000 0.864 234 R HN 0.192 nan 8.270 nan 0.000 0.440 235 V N 1.405 121.299 119.914 -0.034 0.000 2.343 235 V HA -0.246 3.824 4.120 -0.082 0.000 0.247 235 V C 1.925 177.920 176.094 -0.166 0.000 1.051 235 V CA 1.843 64.107 62.300 -0.060 0.000 1.036 235 V CB -0.413 31.412 31.823 0.003 0.000 0.654 235 V HN 0.342 nan 8.190 nan 0.000 0.451 236 E N -0.315 119.754 120.200 -0.218 0.000 2.058 236 E HA -0.258 4.042 4.350 -0.082 0.000 0.194 236 E C 2.386 178.476 176.600 -0.850 0.000 0.997 236 E CA 1.387 57.490 56.400 -0.495 0.000 0.801 236 E CB -0.201 29.256 29.700 -0.406 0.000 0.746 236 E HN 0.547 nan 8.360 nan 0.000 0.450 237 E N 0.548 120.472 120.200 -0.459 0.000 2.110 237 E HA -0.191 4.109 4.350 -0.082 0.000 0.193 237 E C 2.116 178.624 176.600 -0.152 0.000 0.988 237 E CA 1.475 57.729 56.400 -0.244 0.000 0.804 237 E CB 0.020 29.729 29.700 0.015 0.000 0.745 237 E HN 0.252 nan 8.360 nan 0.000 0.458 238 S N 0.174 115.790 115.700 -0.141 0.000 2.402 238 S HA -0.102 4.319 4.470 -0.082 0.000 0.229 238 S C 2.163 176.714 174.600 -0.082 0.000 1.021 238 S CA 0.827 58.982 58.200 -0.075 0.000 0.974 238 S CB -0.520 62.645 63.200 -0.057 0.000 0.800 238 S HN 0.264 nan 8.310 nan 0.000 0.484 239 I N 0.259 120.732 120.570 -0.161 0.000 2.202 239 I HA -0.143 3.977 4.170 -0.082 0.000 0.242 239 I C 2.360 178.475 176.117 -0.003 0.000 1.091 239 I CA 1.381 62.609 61.300 -0.120 0.000 1.368 239 I CB -0.609 37.286 38.000 -0.175 0.000 1.058 239 I HN 0.215 nan 8.210 nan 0.000 0.410 240 Y N 1.125 121.417 120.300 -0.013 0.000 2.207 240 Y HA -0.234 4.267 4.550 -0.082 0.000 0.287 240 Y C 2.626 178.527 175.900 0.002 0.000 1.156 240 Y CA 0.745 58.842 58.100 -0.006 0.000 1.182 240 Y CB -1.076 37.394 38.460 0.016 0.000 0.979 240 Y HN 0.281 nan 8.280 nan 0.000 0.521 241 Q N -1.387 118.501 119.800 0.146 0.000 2.435 241 Q HA -0.067 4.224 4.340 -0.082 0.000 0.207 241 Q C 2.252 178.282 176.000 0.051 0.000 0.956 241 Q CA 0.716 56.571 55.803 0.087 0.000 0.917 241 Q CB -0.604 28.170 28.738 0.060 0.000 0.997 241 Q HN 0.522 nan 8.270 nan 0.000 0.497 242 C N 0.161 119.484 119.300 0.038 0.000 2.446 242 C HA -0.013 4.397 4.460 -0.082 0.000 0.279 242 C C 1.626 176.630 174.990 0.023 0.000 1.366 242 C CA -0.742 58.288 59.018 0.020 0.000 1.763 242 C CB -0.650 27.091 27.740 0.003 0.000 1.929 242 C HN 0.405 nan 8.230 nan 0.000 0.509 243 C N 2.181 121.503 119.300 0.037 0.000 2.741 243 C HA 0.070 4.481 4.460 -0.082 0.000 0.403 243 C C 0.602 175.609 174.990 0.027 0.000 1.282 243 C CA -0.038 58.997 59.018 0.029 0.000 2.053 243 C CB -0.400 27.362 27.740 0.037 0.000 2.731 243 C HN 0.519 nan 8.230 nan 0.000 0.680 244 D N 1.934 122.345 120.400 0.019 0.000 2.352 244 D HA 0.464 5.055 4.640 -0.082 0.000 0.245 244 D C -0.550 175.765 176.300 0.026 0.000 1.224 244 D CA 0.303 54.315 54.000 0.020 0.000 0.879 244 D CB -0.072 40.736 40.800 0.013 0.000 1.057 244 D HN 0.400 nan 8.370 nan 0.000 0.491 245 L N 1.866 123.109 121.223 0.033 0.000 2.333 245 L HA 0.685 4.976 4.340 -0.082 0.000 0.263 245 L C 0.366 177.263 176.870 0.046 0.000 1.014 245 L CA -1.591 53.275 54.840 0.043 0.000 0.820 245 L CB 1.759 43.851 42.059 0.054 0.000 1.352 245 L HN 0.295 nan 8.230 nan 0.000 0.421 246 A N 1.423 124.277 122.820 0.056 0.000 2.462 246 A HA 0.354 4.625 4.320 -0.082 0.000 0.243 246 A C -1.823 175.801 177.584 0.067 0.000 1.076 246 A CA -0.882 51.192 52.037 0.061 0.000 0.773 246 A CB -0.079 18.966 19.000 0.074 0.000 1.010 246 A HN 0.620 nan 8.150 nan 0.000 0.493 247 P HA -0.187 nan 4.420 nan 0.000 0.216 247 P C 1.292 178.626 177.300 0.057 0.000 1.150 247 P CA 1.618 64.746 63.100 0.047 0.000 0.843 247 P CB 0.234 31.956 31.700 0.037 0.000 0.787 248 E N -0.556 119.699 120.200 0.093 0.000 2.077 248 E HA -0.191 4.109 4.350 -0.082 0.000 0.193 248 E C 1.953 178.644 176.600 0.153 0.000 0.989 248 E CA 1.134 57.618 56.400 0.140 0.000 0.800 248 E CB -0.441 29.414 29.700 0.258 0.000 0.746 248 E HN 0.080 nan 8.360 nan 0.000 0.452 249 A N 1.284 124.211 122.820 0.178 0.000 1.902 249 A HA -0.189 4.082 4.320 -0.082 0.000 0.217 249 A C 2.101 179.734 177.584 0.083 0.000 1.181 249 A CA 1.390 53.529 52.037 0.169 0.000 0.623 249 A CB -0.435 18.654 19.000 0.149 0.000 0.818 249 A HN 0.167 nan 8.150 nan 0.000 0.443 250 R N -1.050 119.487 120.500 0.062 0.000 2.083 250 R HA -0.209 4.081 4.340 -0.082 0.000 0.237 250 R C 2.493 178.797 176.300 0.007 0.000 1.137 250 R CA 1.775 57.900 56.100 0.042 0.000 0.951 250 R CB -0.352 29.970 30.300 0.036 0.000 0.851 250 R HN 0.640 nan 8.270 nan 0.000 0.434 251 Q N 0.795 120.579 119.800 -0.025 0.000 2.079 251 Q HA -0.080 4.211 4.340 -0.082 0.000 0.200 251 Q C 1.957 177.873 176.000 -0.140 0.000 0.974 251 Q CA 1.959 57.716 55.803 -0.076 0.000 0.840 251 Q CB -0.240 28.442 28.738 -0.093 0.000 0.898 251 Q HN 0.341 nan 8.270 nan 0.000 0.430 252 A N 0.157 122.853 122.820 -0.206 0.000 1.902 252 A HA -0.145 4.126 4.320 -0.082 0.000 0.217 252 A C 2.132 179.636 177.584 -0.134 0.000 1.181 252 A CA 1.558 53.406 52.037 -0.316 0.000 0.623 252 A CB -0.744 17.951 19.000 -0.507 0.000 0.818 252 A HN 0.482 nan 8.150 nan 0.000 0.443 253 I N -0.552 120.008 120.570 -0.017 0.000 2.252 253 I HA -0.244 3.877 4.170 -0.082 0.000 0.245 253 I C 2.543 178.707 176.117 0.078 0.000 1.102 253 I CA 1.725 63.077 61.300 0.086 0.000 1.385 253 I CB -0.201 37.886 38.000 0.145 0.000 1.064 253 I HN 0.371 nan 8.210 nan 0.000 0.414 254 K N 0.510 120.926 120.400 0.027 0.000 2.026 254 K HA -0.207 4.063 4.320 -0.082 0.000 0.208 254 K C 2.368 178.951 176.600 -0.029 0.000 1.048 254 K CA 1.868 58.163 56.287 0.014 0.000 0.929 254 K CB -0.122 32.375 32.500 -0.005 0.000 0.713 254 K HN 0.154 nan 8.250 nan 0.000 0.439 255 S N 0.908 116.560 115.700 -0.080 0.000 2.348 255 S HA -0.109 4.312 4.470 -0.082 0.000 0.221 255 S C 2.080 176.588 174.600 -0.153 0.000 1.033 255 S CA 1.184 59.313 58.200 -0.118 0.000 1.010 255 S CB -0.332 62.768 63.200 -0.167 0.000 0.891 255 S HN 0.364 nan 8.310 nan 0.000 0.442 256 L N 0.771 121.872 121.223 -0.204 0.000 2.081 256 L HA -0.150 4.141 4.340 -0.082 0.000 0.212 256 L C 2.795 179.385 176.870 -0.467 0.000 1.080 256 L CA 1.746 56.349 54.840 -0.396 0.000 0.754 256 L CB -1.015 40.785 42.059 -0.432 0.000 0.893 256 L HN 0.371 nan 8.230 nan 0.000 0.433 257 T N -1.133 113.343 114.554 -0.130 0.000 2.708 257 T HA -0.150 4.151 4.350 -0.082 0.000 0.266 257 T C 1.796 176.502 174.700 0.009 0.000 1.037 257 T CA 1.171 63.314 62.100 0.072 0.000 1.146 257 T CB -0.081 68.897 68.868 0.183 0.000 0.865 257 T HN 0.305 nan 8.240 nan 0.000 0.435 258 E N 0.996 121.182 120.200 -0.023 0.000 2.106 258 E HA -0.019 4.281 4.350 -0.082 0.000 0.192 258 E C 2.348 178.930 176.600 -0.030 0.000 0.984 258 E CA 0.939 57.330 56.400 -0.015 0.000 0.806 258 E CB -0.088 29.599 29.700 -0.021 0.000 0.750 258 E HN 0.451 nan 8.360 nan 0.000 0.458 259 R N -0.629 119.824 120.500 -0.079 0.000 2.206 259 R HA 0.108 4.399 4.340 -0.082 0.000 0.198 259 R C 1.832 178.071 176.300 -0.100 0.000 0.986 259 R CA 0.251 56.305 56.100 -0.078 0.000 1.029 259 R CB 0.282 30.524 30.300 -0.096 0.000 0.966 259 R HN 0.035 nan 8.270 nan 0.000 0.487 260 L N -2.020 119.100 121.223 -0.172 0.000 2.691 260 L HA 0.190 4.481 4.340 -0.082 0.000 0.185 260 L C 1.291 178.136 176.870 -0.041 0.000 1.081 260 L CA 0.878 55.615 54.840 -0.170 0.000 0.865 260 L CB -0.341 41.519 42.059 -0.332 0.000 1.370 260 L HN -0.118 nan 8.230 nan 0.000 0.488 261 Y N 0.412 120.728 120.300 0.027 0.000 2.242 261 Y HA -0.049 4.452 4.550 -0.081 0.000 0.291 261 Y C 2.560 178.469 175.900 0.015 0.000 1.137 261 Y CA 1.397 59.521 58.100 0.039 0.000 1.181 261 Y CB -0.914 37.594 38.460 0.079 0.000 0.989 261 Y HN 0.130 nan 8.280 nan 0.000 0.527 262 I N -1.045 119.611 120.570 0.144 0.000 2.315 262 I HA -0.049 4.071 4.170 -0.082 0.000 0.248 262 I C 1.295 177.429 176.117 0.028 0.000 1.117 262 I CA 1.366 62.713 61.300 0.078 0.000 1.404 262 I CB -0.378 37.660 38.000 0.062 0.000 1.071 262 I HN 0.296 nan 8.210 nan 0.000 0.419 263 G N -1.084 107.713 108.800 -0.006 0.000 2.321 263 G HA2 0.507 4.417 3.960 -0.082 0.000 0.296 263 G HA3 0.507 4.417 3.960 -0.082 0.000 0.296 263 G C -1.056 173.695 174.900 -0.249 0.000 1.287 263 G CA -0.077 44.953 45.100 -0.118 0.000 0.846 263 G HN 0.426 nan 8.290 nan 0.000 0.508 264 G N -1.019 107.331 108.800 -0.751 0.000 2.339 264 G HA2 0.627 4.538 3.960 -0.082 0.000 0.302 264 G HA3 0.627 4.538 3.960 -0.082 0.000 0.302 264 G C -3.497 170.733 174.900 -1.116 0.000 1.425 264 G CA 0.008 44.626 45.100 -0.803 0.000 0.899 264 G HN 0.763 nan 8.290 nan 0.000 0.619 265 P HA 0.422 nan 4.420 nan 0.000 0.276 265 P C -0.397 176.811 177.300 -0.153 0.000 1.230 265 P CA -0.137 62.835 63.100 -0.213 0.000 0.776 265 P CB 1.120 32.835 31.700 0.025 0.000 0.888 266 L N 3.160 124.333 121.223 -0.084 0.000 2.272 266 L HA 0.400 4.691 4.340 -0.082 0.000 0.289 266 L C 0.539 177.413 176.870 0.007 0.000 1.032 266 L CA -0.148 54.673 54.840 -0.032 0.000 0.810 266 L CB 1.198 43.276 42.059 0.032 0.000 1.205 266 L HN 0.272 nan 8.230 nan 0.000 0.422 267 T N 1.862 116.397 114.554 -0.032 0.000 2.792 267 T HA 0.290 4.590 4.350 -0.082 0.000 0.280 267 T C -0.058 174.619 174.700 -0.038 0.000 0.990 267 T CA -0.822 61.263 62.100 -0.026 0.000 0.960 267 T CB 1.302 70.143 68.868 -0.046 0.000 0.939 267 T HN 0.634 nan 8.240 nan 0.000 0.439 268 N N 1.115 119.811 118.700 -0.008 0.000 2.347 268 N HA 0.066 4.757 4.740 -0.082 0.000 0.253 268 N C 1.422 176.919 175.510 -0.022 0.000 1.274 268 N CA -0.211 52.834 53.050 -0.008 0.000 0.941 268 N CB 0.192 38.685 38.487 0.010 0.000 1.200 268 N HN 0.442 nan 8.380 nan 0.000 0.514 269 S N -1.305 114.391 115.700 -0.007 0.000 2.500 269 S HA -0.087 4.334 4.470 -0.082 0.000 0.239 269 S C 0.865 175.460 174.600 -0.008 0.000 0.989 269 S CA 0.641 58.840 58.200 -0.002 0.000 0.951 269 S CB -0.436 62.778 63.200 0.022 0.000 0.759 269 S HN 0.643 nan 8.310 nan 0.000 0.523 270 K N 0.454 120.849 120.400 -0.008 0.000 2.374 270 K HA 0.306 4.577 4.320 -0.082 0.000 0.196 270 K C 1.151 177.741 176.600 -0.016 0.000 1.023 270 K CA 0.337 56.618 56.287 -0.010 0.000 1.103 270 K CB 0.164 32.662 32.500 -0.003 0.000 0.848 270 K HN 0.501 nan 8.250 nan 0.000 0.528 271 G N 1.869 110.656 108.800 -0.022 0.000 2.157 271 G HA2 -0.288 3.623 3.960 -0.082 0.000 0.248 271 G HA3 -0.288 3.623 3.960 -0.082 0.000 0.248 271 G C -0.237 174.656 174.900 -0.011 0.000 0.979 271 G CA -0.045 45.039 45.100 -0.026 0.000 0.650 271 G HN 0.356 nan 8.290 nan 0.000 0.529 272 Q N 0.107 119.907 119.800 -0.000 0.000 2.230 272 Q HA 0.400 4.691 4.340 -0.082 0.000 0.248 272 Q C 0.307 176.322 176.000 0.026 0.000 0.915 272 Q CA -0.639 55.172 55.803 0.013 0.000 0.900 272 Q CB 1.053 29.802 28.738 0.017 0.000 1.229 272 Q HN 0.357 nan 8.270 nan 0.000 0.439 273 N N 1.452 120.175 118.700 0.038 0.000 2.411 273 N HA 0.028 4.719 4.740 -0.082 0.000 0.259 273 N C -0.290 175.273 175.510 0.089 0.000 1.103 273 N CA -0.330 52.754 53.050 0.056 0.000 0.954 273 N CB 0.629 39.151 38.487 0.057 0.000 1.085 273 N HN 0.623 nan 8.380 nan 0.000 0.485 274 C N 2.936 122.308 119.300 0.120 0.000 2.533 274 C HA 0.375 4.786 4.460 -0.082 0.000 0.272 274 C C 1.315 176.486 174.990 0.302 0.000 1.371 274 C CA 0.593 59.739 59.018 0.213 0.000 1.758 274 C CB -1.089 26.801 27.740 0.249 0.000 1.972 274 C HN 0.964 nan 8.230 nan 0.000 0.522 275 G N -1.509 107.393 108.800 0.170 0.000 2.347 275 G HA2 0.253 4.164 3.960 -0.082 0.000 0.224 275 G HA3 0.253 4.164 3.960 -0.082 0.000 0.224 275 G C -2.030 172.897 174.900 0.046 0.000 1.318 275 G CA -0.404 44.749 45.100 0.087 0.000 1.016 275 G HN 0.061 nan 8.290 nan 0.000 0.469 276 Y N 0.693 120.865 120.300 -0.214 0.000 2.470 276 Y HA 0.735 5.236 4.550 -0.082 0.000 0.341 276 Y C -0.036 175.739 175.900 -0.208 0.000 1.021 276 Y CA -0.815 57.189 58.100 -0.161 0.000 1.025 276 Y CB 1.938 40.321 38.460 -0.129 0.000 1.266 276 Y HN 0.722 nan 8.280 nan 0.000 0.448 277 R N 4.911 125.173 120.500 -0.396 0.000 2.407 277 R HA 0.561 4.852 4.340 -0.082 0.000 0.303 277 R C -0.705 175.412 176.300 -0.305 0.000 0.981 277 R CA -0.552 55.315 56.100 -0.389 0.000 0.905 277 R CB 0.905 31.044 30.300 -0.268 0.000 1.099 277 R HN 0.909 nan 8.270 nan 0.000 0.459 278 R N 3.385 123.693 120.500 -0.321 0.000 2.668 278 R HA 0.208 4.499 4.340 -0.082 0.000 0.435 278 R C -0.545 175.628 176.300 -0.212 0.000 1.059 278 R CA -0.306 55.699 56.100 -0.158 0.000 1.073 278 R CB 0.478 30.738 30.300 -0.068 0.000 1.401 278 R HN 0.795 nan 8.270 nan 0.000 0.590 279 C N -1.828 117.297 119.300 -0.292 0.000 3.308 279 C HA 0.620 5.030 4.460 -0.082 0.000 0.360 279 C C -0.171 174.755 174.990 -0.105 0.000 1.695 279 C CA -1.464 57.425 59.018 -0.215 0.000 1.366 279 C CB 1.202 28.743 27.740 -0.331 0.000 2.121 279 C HN 0.317 nan 8.230 nan 0.000 0.442 280 R N 1.242 121.727 120.500 -0.024 0.000 2.538 280 R HA 0.470 4.761 4.340 -0.082 0.000 0.282 280 R C 0.108 176.458 176.300 0.082 0.000 1.009 280 R CA 0.903 57.038 56.100 0.059 0.000 1.063 280 R CB -0.184 30.190 30.300 0.123 0.000 0.945 280 R HN 1.171 nan 8.270 nan 0.000 0.414 281 A N 3.564 126.448 122.820 0.107 0.000 2.366 281 A HA 0.222 4.493 4.320 -0.082 0.000 0.272 281 A C 1.010 178.688 177.584 0.156 0.000 1.135 281 A CA 0.127 52.249 52.037 0.142 0.000 0.804 281 A CB 0.364 19.458 19.000 0.157 0.000 1.064 281 A HN 1.007 nan 8.150 nan 0.000 0.499 282 S N 2.053 117.859 115.700 0.176 0.000 2.481 282 S HA 0.065 4.486 4.470 -0.082 0.000 0.231 282 S C 1.066 175.759 174.600 0.156 0.000 0.996 282 S CA 0.796 59.095 58.200 0.165 0.000 0.942 282 S CB 0.054 63.359 63.200 0.175 0.000 0.768 282 S HN 1.289 nan 8.310 nan 0.000 0.520 283 G N 1.763 110.678 108.800 0.191 0.000 4.547 283 G HA2 0.521 4.432 3.960 -0.082 0.000 0.301 283 G HA3 0.521 4.432 3.960 -0.082 0.000 0.301 283 G C -0.191 174.835 174.900 0.209 0.000 1.240 283 G CA -0.064 45.156 45.100 0.200 0.000 0.970 283 G HN 0.590 nan 8.290 nan 0.000 0.574 284 V N -2.341 117.679 119.914 0.176 0.000 3.046 284 V HA 0.615 4.685 4.120 -0.082 0.000 0.316 284 V C 1.366 177.531 176.094 0.118 0.000 1.104 284 V CA -0.935 61.483 62.300 0.197 0.000 1.006 284 V CB 1.770 33.782 31.823 0.315 0.000 1.058 284 V HN 0.084 nan 8.190 nan 0.000 0.440 285 L N 2.339 123.644 121.223 0.137 0.000 2.083 285 L HA -0.031 4.260 4.340 -0.082 0.000 0.209 285 L C 2.276 179.152 176.870 0.011 0.000 1.083 285 L CA 3.044 57.945 54.840 0.102 0.000 0.752 285 L CB -0.624 41.523 42.059 0.146 0.000 0.899 285 L HN 1.093 nan 8.230 nan 0.000 0.433 286 T N -5.770 108.708 114.554 -0.127 0.000 3.169 286 T HA 0.012 4.313 4.350 -0.082 0.000 0.250 286 T C 1.519 176.149 174.700 -0.118 0.000 1.111 286 T CA 0.677 62.651 62.100 -0.209 0.000 1.010 286 T CB -0.732 67.842 68.868 -0.490 0.000 0.984 286 T HN 0.287 nan 8.240 nan 0.000 0.537 287 T N 1.834 116.356 114.554 -0.054 0.000 2.684 287 T HA -0.150 4.150 4.350 -0.082 0.000 0.267 287 T C 2.188 176.904 174.700 0.027 0.000 1.036 287 T CA 1.729 63.837 62.100 0.013 0.000 1.148 287 T CB -0.583 68.318 68.868 0.055 0.000 0.863 287 T HN 0.546 nan 8.240 nan 0.000 0.436 288 S N -0.200 115.494 115.700 -0.010 0.000 2.338 288 S HA -0.143 4.278 4.470 -0.082 0.000 0.218 288 S C 2.449 177.072 174.600 0.037 0.000 1.032 288 S CA 1.335 59.526 58.200 -0.015 0.000 0.999 288 S CB -0.985 62.110 63.200 -0.174 0.000 0.905 288 S HN 0.659 nan 8.310 nan 0.000 0.439 289 C N 1.387 120.682 119.300 -0.008 0.000 2.413 289 C HA 0.051 4.462 4.460 -0.082 0.000 0.276 289 C C 2.800 177.838 174.990 0.080 0.000 1.248 289 C CA 1.171 60.201 59.018 0.019 0.000 1.742 289 C CB -1.834 25.884 27.740 -0.038 0.000 2.017 289 C HN 0.737 nan 8.230 nan 0.000 0.481 290 G N 0.252 109.107 108.800 0.092 0.000 2.421 290 G HA2 -0.209 3.702 3.960 -0.082 0.000 0.216 290 G HA3 -0.209 3.702 3.960 -0.082 0.000 0.216 290 G C 1.521 176.504 174.900 0.139 0.000 1.171 290 G CA 1.026 46.191 45.100 0.109 0.000 0.775 290 G HN 0.575 nan 8.290 nan 0.000 0.543 291 N N 0.344 119.131 118.700 0.144 0.000 2.166 291 N HA -0.067 4.623 4.740 -0.082 0.000 0.186 291 N C 2.386 177.940 175.510 0.073 0.000 1.019 291 N CA 1.544 54.691 53.050 0.162 0.000 0.856 291 N CB -0.572 37.928 38.487 0.021 0.000 0.993 291 N HN 0.251 nan 8.380 nan 0.000 0.426 292 T N 1.459 116.064 114.554 0.086 0.000 2.737 292 T HA 0.036 4.337 4.350 -0.082 0.000 0.265 292 T C 2.122 176.900 174.700 0.129 0.000 1.038 292 T CA 0.578 62.744 62.100 0.110 0.000 1.144 292 T CB -0.251 68.739 68.868 0.203 0.000 0.866 292 T HN 0.114 nan 8.240 nan 0.000 0.434 293 L N 0.710 121.989 121.223 0.093 0.000 2.012 293 L HA -0.139 4.151 4.340 -0.082 0.000 0.210 293 L C 2.943 179.902 176.870 0.149 0.000 1.073 293 L CA 1.330 56.217 54.840 0.078 0.000 0.748 293 L CB -1.078 40.990 42.059 0.015 0.000 0.891 293 L HN 0.287 nan 8.230 nan 0.000 0.431 294 T N -1.386 113.274 114.554 0.177 0.000 2.777 294 T HA -0.220 4.081 4.350 -0.082 0.000 0.266 294 T C 2.017 176.901 174.700 0.306 0.000 1.040 294 T CA 1.404 63.638 62.100 0.224 0.000 1.141 294 T CB -0.446 68.586 68.868 0.273 0.000 0.868 294 T HN 0.455 nan 8.240 nan 0.000 0.444 295 C N 0.678 120.208 119.300 0.383 0.000 2.429 295 C HA -0.106 4.305 4.460 -0.082 0.000 0.277 295 C C 2.385 177.515 174.990 0.233 0.000 1.262 295 C CA 0.595 59.822 59.018 0.349 0.000 1.733 295 C CB -1.384 26.437 27.740 0.135 0.000 2.010 295 C HN 0.652 nan 8.230 nan 0.000 0.483 296 Y N 0.788 121.141 120.300 0.088 0.000 2.145 296 Y HA -0.103 4.398 4.550 -0.082 0.000 0.286 296 Y C 2.186 178.095 175.900 0.014 0.000 1.145 296 Y CA 2.041 60.170 58.100 0.050 0.000 1.148 296 Y CB -0.617 37.859 38.460 0.027 0.000 0.981 296 Y HN 0.312 nan 8.280 nan 0.000 0.507 297 L N 1.199 122.474 121.223 0.086 0.000 1.970 297 L HA -0.243 4.048 4.340 -0.082 0.000 0.212 297 L C 2.171 178.936 176.870 -0.176 0.000 1.071 297 L CA 2.089 56.866 54.840 -0.105 0.000 0.751 297 L CB -0.961 41.018 42.059 -0.133 0.000 0.889 297 L HN 0.186 nan 8.230 nan 0.000 0.432 298 K N -0.758 119.604 120.400 -0.064 0.000 2.057 298 K HA -0.122 4.149 4.320 -0.082 0.000 0.207 298 K C 2.039 178.625 176.600 -0.024 0.000 1.049 298 K CA 1.431 57.684 56.287 -0.056 0.000 0.931 298 K CB -0.419 32.139 32.500 0.097 0.000 0.714 298 K HN 0.496 nan 8.250 nan 0.000 0.440 299 A N 1.060 123.869 122.820 -0.018 0.000 1.898 299 A HA -0.118 4.153 4.320 -0.082 0.000 0.216 299 A C 2.219 179.812 177.584 0.014 0.000 1.181 299 A CA 1.665 53.719 52.037 0.029 0.000 0.620 299 A CB -0.442 18.651 19.000 0.155 0.000 0.819 299 A HN 0.168 nan 8.150 nan 0.000 0.442 300 S N 0.176 115.767 115.700 -0.182 0.000 2.356 300 S HA -0.059 4.362 4.470 -0.082 0.000 0.223 300 S C 2.325 176.860 174.600 -0.109 0.000 1.032 300 S CA 1.240 59.304 58.200 -0.226 0.000 1.005 300 S CB -0.515 62.398 63.200 -0.478 0.000 0.867 300 S HN 0.791 nan 8.310 nan 0.000 0.449 301 A N 1.695 124.460 122.820 -0.091 0.000 1.877 301 A HA 0.108 4.378 4.320 -0.082 0.000 0.216 301 A C 2.370 180.004 177.584 0.083 0.000 1.186 301 A CA 1.713 53.759 52.037 0.015 0.000 0.620 301 A CB -1.141 17.867 19.000 0.014 0.000 0.822 301 A HN 0.525 nan 8.150 nan 0.000 0.443 302 A N -1.056 121.827 122.820 0.106 0.000 2.019 302 A HA -0.189 4.081 4.320 -0.082 0.000 0.219 302 A C 2.362 179.979 177.584 0.055 0.000 1.164 302 A CA 1.700 53.687 52.037 -0.084 0.000 0.644 302 A CB -1.377 17.239 19.000 -0.640 0.000 0.805 302 A HN 0.924 nan 8.150 nan 0.000 0.449 303 C N -0.090 119.315 119.300 0.175 0.000 2.446 303 C HA -0.060 4.351 4.460 -0.082 0.000 0.277 303 C C 2.806 177.809 174.990 0.021 0.000 1.275 303 C CA 1.282 60.427 59.018 0.212 0.000 1.727 303 C CB -1.238 26.589 27.740 0.145 0.000 2.010 303 C HN 0.648 nan 8.230 nan 0.000 0.486 304 R N 0.995 121.414 120.500 -0.136 0.000 2.081 304 R HA -0.062 4.228 4.340 -0.082 0.000 0.235 304 R C 2.565 178.622 176.300 -0.404 0.000 1.131 304 R CA 1.637 57.529 56.100 -0.345 0.000 0.960 304 R CB -0.670 29.251 30.300 -0.631 0.000 0.856 304 R HN 0.625 nan 8.270 nan 0.000 0.436 305 A N 1.344 123.952 122.820 -0.353 0.000 1.940 305 A HA -0.114 4.157 4.320 -0.082 0.000 0.219 305 A C 2.247 179.830 177.584 -0.002 0.000 1.176 305 A CA 1.791 53.784 52.037 -0.074 0.000 0.631 305 A CB -0.478 18.531 19.000 0.016 0.000 0.814 305 A HN 0.409 nan 8.150 nan 0.000 0.446 306 A N -1.609 121.224 122.820 0.021 0.000 2.218 306 A HA 0.273 4.544 4.320 -0.082 0.000 0.209 306 A C 1.012 178.620 177.584 0.040 0.000 1.168 306 A CA 0.775 52.848 52.037 0.060 0.000 0.804 306 A CB -0.359 18.731 19.000 0.149 0.000 0.834 306 A HN 0.484 nan 8.150 nan 0.000 0.482 307 K N -1.368 119.041 120.400 0.017 0.000 3.071 307 K HA -0.162 4.109 4.320 -0.082 0.000 0.265 307 K C -0.967 175.645 176.600 0.020 0.000 1.060 307 K CA 0.186 56.481 56.287 0.013 0.000 0.767 307 K CB -1.807 30.705 32.500 0.020 0.000 1.241 307 K HN 0.337 nan 8.250 nan 0.000 0.486 308 L N 1.584 122.827 121.223 0.032 0.000 2.426 308 L HA 0.036 4.326 4.340 -0.082 0.000 0.271 308 L C 0.876 177.754 176.870 0.015 0.000 1.169 308 L CA 0.840 55.701 54.840 0.035 0.000 0.836 308 L CB 0.618 42.714 42.059 0.063 0.000 1.112 308 L HN 0.071 nan 8.230 nan 0.000 0.465 309 Q N 2.384 122.187 119.800 0.006 0.000 2.290 309 Q HA 0.177 4.467 4.340 -0.082 0.000 0.259 309 Q C -0.310 175.676 176.000 -0.022 0.000 0.941 309 Q CA -0.537 55.261 55.803 -0.008 0.000 0.912 309 Q CB 1.129 29.860 28.738 -0.012 0.000 1.244 309 Q HN 0.523 nan 8.270 nan 0.000 0.441 310 D N 0.960 121.347 120.400 -0.022 0.000 2.737 310 D HA -0.185 4.405 4.640 -0.082 0.000 0.238 310 D C -1.079 175.198 176.300 -0.039 0.000 1.157 310 D CA 0.283 54.264 54.000 -0.031 0.000 0.694 310 D CB -0.796 39.975 40.800 -0.048 0.000 1.021 310 D HN 0.556 nan 8.370 nan 0.000 0.420 311 C N 1.561 120.847 119.300 -0.022 0.000 2.464 311 C HA 0.484 4.894 4.460 -0.082 0.000 0.370 311 C C 0.570 175.551 174.990 -0.015 0.000 1.267 311 C CA -0.025 58.978 59.018 -0.025 0.000 1.781 311 C CB -0.436 27.300 27.740 -0.008 0.000 2.431 311 C HN 0.424 nan 8.230 nan 0.000 0.556 312 T N 7.996 122.531 114.554 -0.031 0.000 2.779 312 T HA 0.483 4.784 4.350 -0.082 0.000 0.280 312 T C -0.258 174.450 174.700 0.015 0.000 0.987 312 T CA -0.182 61.929 62.100 0.018 0.000 0.966 312 T CB 1.040 69.899 68.868 -0.015 0.000 0.933 312 T HN 0.619 nan 8.240 nan 0.000 0.442 313 M N 3.171 122.824 119.600 0.088 0.000 2.508 313 M HA 0.625 5.056 4.480 -0.082 0.000 0.327 313 M C -1.199 175.210 176.300 0.182 0.000 1.160 313 M CA -1.103 54.243 55.300 0.078 0.000 0.980 313 M CB 1.904 34.549 32.600 0.075 0.000 1.693 313 M HN 0.310 nan 8.290 nan 0.000 0.452 314 L N 3.106 124.406 121.223 0.127 0.000 2.404 314 L HA 0.688 4.979 4.340 -0.082 0.000 0.272 314 L C -1.541 175.340 176.870 0.018 0.000 0.980 314 L CA -0.484 54.430 54.840 0.124 0.000 0.836 314 L CB 1.844 44.010 42.059 0.178 0.000 1.238 314 L HN 0.504 nan 8.230 nan 0.000 0.408 315 V N 3.954 123.851 119.914 -0.028 0.000 2.483 315 V HA 0.558 4.628 4.120 -0.082 0.000 0.297 315 V C -0.739 175.184 176.094 -0.286 0.000 1.027 315 V CA -0.664 61.596 62.300 -0.067 0.000 0.855 315 V CB 1.817 33.694 31.823 0.090 0.000 0.995 315 V HN 0.766 nan 8.190 nan 0.000 0.424 316 N N 3.845 122.303 118.700 -0.402 0.000 2.696 316 N HA 0.623 5.314 4.740 -0.082 0.000 0.246 316 N C 0.702 176.043 175.510 -0.282 0.000 1.057 316 N CA 0.589 53.151 53.050 -0.813 0.000 0.867 316 N CB 1.672 39.519 38.487 -1.067 0.000 1.141 316 N HN 1.083 nan 8.380 nan 0.000 0.517 317 G N 2.520 111.318 108.800 -0.004 0.000 2.629 317 G HA2 -0.418 3.492 3.960 -0.082 0.000 0.313 317 G HA3 -0.418 3.492 3.960 -0.082 0.000 0.313 317 G C 0.621 175.377 174.900 -0.239 0.000 1.217 317 G CA 0.800 45.899 45.100 -0.002 0.000 0.994 317 G HN 0.616 nan 8.290 nan 0.000 0.549 318 D N 1.241 121.406 120.400 -0.393 0.000 2.349 318 D HA 0.083 4.673 4.640 -0.082 0.000 0.224 318 D C 0.537 176.708 176.300 -0.215 0.000 1.029 318 D CA 0.938 54.534 54.000 -0.674 0.000 0.879 318 D CB -0.158 40.175 40.800 -0.778 0.000 0.906 318 D HN 0.407 nan 8.370 nan 0.000 0.528 319 D N 0.607 120.934 120.400 -0.122 0.000 2.316 319 D HA 0.236 4.826 4.640 -0.082 0.000 0.245 319 D C -1.024 175.261 176.300 -0.026 0.000 1.171 319 D CA -0.535 53.438 54.000 -0.045 0.000 0.856 319 D CB 0.879 41.640 40.800 -0.065 0.000 1.090 319 D HN 0.016 nan 8.370 nan 0.000 0.476 320 L N 5.272 126.530 121.223 0.057 0.000 2.356 320 L HA 0.421 4.712 4.340 -0.082 0.000 0.277 320 L C -1.131 175.753 176.870 0.024 0.000 0.996 320 L CA -0.714 54.170 54.840 0.074 0.000 0.822 320 L CB 1.768 43.946 42.059 0.198 0.000 1.256 320 L HN 0.156 nan 8.230 nan 0.000 0.413 321 V N 3.212 123.095 119.914 -0.052 0.000 2.823 321 V HA 0.810 4.880 4.120 -0.082 0.000 0.312 321 V C -0.636 175.306 176.094 -0.254 0.000 1.072 321 V CA -0.879 61.323 62.300 -0.164 0.000 0.937 321 V CB 1.733 33.488 31.823 -0.113 0.000 1.013 321 V HN 0.446 nan 8.190 nan 0.000 0.430 322 V N 4.376 123.956 119.914 -0.555 0.000 2.588 322 V HA 0.584 4.655 4.120 -0.082 0.000 0.304 322 V C -0.441 175.377 176.094 -0.460 0.000 1.042 322 V CA -0.351 61.602 62.300 -0.578 0.000 0.877 322 V CB 1.797 33.036 31.823 -0.973 0.000 0.996 322 V HN 0.794 nan 8.190 nan 0.000 0.425 323 I N 4.780 125.221 120.570 -0.215 0.000 2.433 323 I HA 0.745 4.866 4.170 -0.082 0.000 0.292 323 I C -0.018 176.024 176.117 -0.126 0.000 1.001 323 I CA -0.344 60.889 61.300 -0.111 0.000 1.119 323 I CB 1.760 39.746 38.000 -0.022 0.000 1.289 323 I HN 0.918 nan 8.210 nan 0.000 0.438 324 C N 2.455 121.681 119.300 -0.123 0.000 3.335 324 C HA 0.557 4.968 4.460 -0.082 0.000 0.356 324 C C -0.704 174.209 174.990 -0.127 0.000 1.570 324 C CA -0.884 58.076 59.018 -0.097 0.000 1.271 324 C CB 1.841 29.563 27.740 -0.030 0.000 1.873 324 C HN 0.633 nan 8.230 nan 0.000 0.439 325 E N 1.858 122.005 120.200 -0.088 0.000 2.259 325 E HA 0.309 4.610 4.350 -0.082 0.000 0.281 325 E C 0.107 176.685 176.600 -0.038 0.000 1.037 325 E CA 0.490 56.838 56.400 -0.086 0.000 0.854 325 E CB 1.707 31.368 29.700 -0.066 0.000 1.051 325 E HN 0.706 nan 8.360 nan 0.000 0.409 326 S N 1.786 117.471 115.700 -0.026 0.000 2.572 326 S HA 0.274 4.695 4.470 -0.082 0.000 0.279 326 S C 0.456 175.063 174.600 0.012 0.000 1.341 326 S CA 0.215 58.442 58.200 0.046 0.000 1.043 326 S CB 0.579 63.837 63.200 0.096 0.000 0.887 326 S HN 0.530 nan 8.310 nan 0.000 0.516 327 A N 2.949 125.785 122.820 0.027 0.000 2.589 327 A HA 0.663 4.934 4.320 -0.082 0.000 0.283 327 A C 0.756 178.341 177.584 0.001 0.000 1.187 327 A CA 0.262 52.303 52.037 0.007 0.000 0.957 327 A CB -0.622 18.384 19.000 0.010 0.000 1.175 327 A HN 1.858 nan 8.150 nan 0.000 0.532 328 G N -1.198 107.599 108.800 -0.005 0.000 2.587 328 G HA2 0.123 4.033 3.960 -0.082 0.000 0.686 328 G HA3 0.123 4.033 3.960 -0.082 0.000 0.686 328 G C 0.556 175.454 174.900 -0.002 0.000 1.236 328 G CA 0.236 45.317 45.100 -0.031 0.000 0.820 328 G HN 1.184 nan 8.290 nan 0.000 0.645 329 T N -2.050 112.480 114.554 -0.040 0.000 2.915 329 T HA -0.079 4.222 4.350 -0.082 0.000 0.269 329 T C 1.932 176.667 174.700 0.059 0.000 1.071 329 T CA 2.243 64.362 62.100 0.031 0.000 1.132 329 T CB -0.010 68.844 68.868 -0.025 0.000 0.878 329 T HN 0.688 nan 8.240 nan 0.000 0.479 330 Q N -0.080 119.734 119.800 0.023 0.000 2.163 330 Q HA -0.015 4.276 4.340 -0.082 0.000 0.198 330 Q C 2.316 178.328 176.000 0.020 0.000 0.954 330 Q CA 1.055 56.870 55.803 0.020 0.000 0.851 330 Q CB 0.012 28.755 28.738 0.007 0.000 0.928 330 Q HN 0.474 nan 8.270 nan 0.000 0.459 331 E N 0.795 121.006 120.200 0.019 0.000 2.208 331 E HA -0.140 4.161 4.350 -0.082 0.000 0.193 331 E C 1.132 177.744 176.600 0.021 0.000 0.988 331 E CA 1.179 57.589 56.400 0.016 0.000 0.828 331 E CB 0.000 29.707 29.700 0.012 0.000 0.763 331 E HN 0.330 nan 8.360 nan 0.000 0.478 332 D N -0.049 120.378 120.400 0.044 0.000 2.117 332 D HA -0.116 4.474 4.640 -0.082 0.000 0.197 332 D C 1.729 178.027 176.300 -0.004 0.000 0.987 332 D CA 1.643 55.670 54.000 0.045 0.000 0.829 332 D CB -0.458 40.425 40.800 0.139 0.000 0.961 332 D HN 0.289 nan 8.370 nan 0.000 0.460 333 A N 0.896 123.726 122.820 0.016 0.000 1.902 333 A HA -0.060 4.211 4.320 -0.082 0.000 0.217 333 A C 2.283 179.852 177.584 -0.024 0.000 1.181 333 A CA 2.266 54.297 52.037 -0.011 0.000 0.623 333 A CB -0.665 18.343 19.000 0.014 0.000 0.818 333 A HN 0.243 nan 8.150 nan 0.000 0.443 334 A N -0.577 122.238 122.820 -0.009 0.000 1.897 334 A HA -0.000 4.270 4.320 -0.082 0.000 0.215 334 A C 2.414 179.991 177.584 -0.011 0.000 1.181 334 A CA 1.849 53.882 52.037 -0.008 0.000 0.620 334 A CB -0.779 18.221 19.000 0.000 0.000 0.821 334 A HN 0.461 nan 8.150 nan 0.000 0.443 335 S N 0.071 115.762 115.700 -0.015 0.000 2.368 335 S HA -0.110 4.311 4.470 -0.082 0.000 0.225 335 S C 1.794 176.375 174.600 -0.031 0.000 1.030 335 S CA 1.389 59.582 58.200 -0.011 0.000 0.999 335 S CB -0.454 62.741 63.200 -0.008 0.000 0.844 335 S HN 0.492 nan 8.310 nan 0.000 0.459 336 L N 0.811 121.960 121.223 -0.123 0.000 2.201 336 L HA -0.061 4.230 4.340 -0.082 0.000 0.212 336 L C 2.730 179.574 176.870 -0.043 0.000 1.105 336 L CA 0.963 55.671 54.840 -0.219 0.000 0.775 336 L CB -0.238 41.579 42.059 -0.403 0.000 0.913 336 L HN 0.250 nan 8.230 nan 0.000 0.440 337 R N -0.995 119.492 120.500 -0.021 0.000 2.075 337 R HA -0.131 4.159 4.340 -0.082 0.000 0.232 337 R C 2.177 178.491 176.300 0.023 0.000 1.126 337 R CA 1.327 57.432 56.100 0.009 0.000 0.963 337 R CB -0.351 29.947 30.300 -0.003 0.000 0.858 337 R HN 0.192 nan 8.270 nan 0.000 0.435 338 V N 0.752 120.680 119.914 0.024 0.000 2.295 338 V HA -0.261 3.810 4.120 -0.082 0.000 0.246 338 V C 1.944 178.050 176.094 0.019 0.000 1.049 338 V CA 1.806 64.115 62.300 0.015 0.000 1.024 338 V CB -0.609 31.227 31.823 0.022 0.000 0.648 338 V HN 0.231 nan 8.190 nan 0.000 0.447 339 F N 1.525 121.426 119.950 -0.081 0.000 2.065 339 F HA -0.272 4.205 4.527 -0.082 0.000 0.298 339 F C 2.477 178.217 175.800 -0.100 0.000 1.112 339 F CA 2.480 60.427 58.000 -0.088 0.000 1.212 339 F CB -0.544 38.398 39.000 -0.097 0.000 0.975 339 F HN 0.116 nan 8.300 nan 0.000 0.476 340 T N -0.070 114.562 114.554 0.131 0.000 2.788 340 T HA -0.188 4.112 4.350 -0.082 0.000 0.268 340 T C 1.690 176.373 174.700 -0.028 0.000 1.044 340 T CA 1.722 63.896 62.100 0.123 0.000 1.139 340 T CB -0.341 68.665 68.868 0.229 0.000 0.867 340 T HN 0.401 nan 8.240 nan 0.000 0.454 341 E N 0.991 121.154 120.200 -0.061 0.000 2.077 341 E HA -0.051 4.250 4.350 -0.082 0.000 0.193 341 E C 2.561 179.027 176.600 -0.224 0.000 0.989 341 E CA 0.955 57.290 56.400 -0.108 0.000 0.800 341 E CB -0.216 29.435 29.700 -0.082 0.000 0.746 341 E HN 0.478 nan 8.360 nan 0.000 0.452 342 A N 1.430 124.066 122.820 -0.307 0.000 1.845 342 A HA -0.215 4.056 4.320 -0.082 0.000 0.215 342 A C 2.175 179.355 177.584 -0.674 0.000 1.195 342 A CA 1.428 53.144 52.037 -0.536 0.000 0.616 342 A CB -0.421 18.315 19.000 -0.439 0.000 0.832 342 A HN 0.116 nan 8.150 nan 0.000 0.443 343 M N -0.122 119.188 119.600 -0.484 0.000 2.108 343 M HA -0.159 4.271 4.480 -0.082 0.000 0.257 343 M C 2.207 178.436 176.300 -0.118 0.000 1.071 343 M CA 2.285 57.420 55.300 -0.275 0.000 1.093 343 M CB -2.117 30.216 32.600 -0.446 0.000 1.345 343 M HN 0.495 nan 8.290 nan 0.000 0.403 344 T N 0.066 114.550 114.554 -0.118 0.000 2.708 344 T HA -0.131 4.170 4.350 -0.082 0.000 0.266 344 T C 1.936 176.570 174.700 -0.111 0.000 1.037 344 T CA 1.263 63.324 62.100 -0.065 0.000 1.146 344 T CB -0.243 68.595 68.868 -0.050 0.000 0.865 344 T HN 0.395 nan 8.240 nan 0.000 0.435 345 R N 0.084 120.454 120.500 -0.217 0.000 2.127 345 R HA -0.083 4.208 4.340 -0.082 0.000 0.238 345 R C 1.697 177.900 176.300 -0.163 0.000 1.134 345 R CA 1.182 57.142 56.100 -0.234 0.000 0.975 345 R CB -0.333 29.765 30.300 -0.336 0.000 0.865 345 R HN 0.443 nan 8.270 nan 0.000 0.447 346 Y N -0.009 120.224 120.300 -0.112 0.000 2.502 346 Y HA 0.111 4.612 4.550 -0.082 0.000 0.295 346 Y C 0.846 176.683 175.900 -0.106 0.000 1.193 346 Y CA -0.409 57.612 58.100 -0.132 0.000 1.295 346 Y CB -0.083 38.324 38.460 -0.088 0.000 1.059 346 Y HN -0.058 nan 8.280 nan 0.000 0.514 347 S N -0.125 115.597 115.700 0.038 0.000 3.968 347 S HA -0.083 4.337 4.470 -0.082 0.000 0.373 347 S C -0.027 174.581 174.600 0.014 0.000 0.974 347 S CA 0.474 58.683 58.200 0.016 0.000 1.124 347 S CB -1.421 61.774 63.200 -0.009 0.000 0.862 347 S HN 0.700 nan 8.310 nan 0.000 0.492 348 A N 1.534 124.385 122.820 0.051 0.000 3.474 348 A HA 0.566 4.836 4.320 -0.082 0.000 0.251 348 A C -2.517 175.191 177.584 0.207 0.000 1.062 348 A CA -0.680 51.420 52.037 0.105 0.000 0.945 348 A CB 0.881 19.975 19.000 0.156 0.000 1.296 348 A HN 0.395 nan 8.150 nan 0.000 0.592 349 P HA 0.384 nan 4.420 nan 0.000 0.274 349 P C -2.908 174.441 177.300 0.082 0.000 1.237 349 P CA -1.224 61.939 63.100 0.104 0.000 0.793 349 P CB 0.692 32.383 31.700 -0.014 0.000 0.977 350 P HA 0.139 nan 4.420 nan 0.000 0.278 350 P C 0.615 177.845 177.300 -0.117 0.000 1.258 350 P CA -0.017 62.965 63.100 -0.197 0.000 0.811 350 P CB 0.822 32.370 31.700 -0.253 0.000 1.063 351 G N 0.697 109.423 108.800 -0.123 0.000 2.655 351 G HA2 0.011 3.922 3.960 -0.082 0.000 0.217 351 G HA3 0.011 3.922 3.960 -0.082 0.000 0.217 351 G C -0.164 174.695 174.900 -0.068 0.000 1.279 351 G CA 0.126 45.184 45.100 -0.070 0.000 0.870 351 G HN 0.447 nan 8.290 nan 0.000 0.560 352 D N 2.355 122.713 120.400 -0.070 0.000 2.348 352 D HA 0.330 4.920 4.640 -0.082 0.000 0.253 352 D C -2.230 174.027 176.300 -0.071 0.000 1.161 352 D CA -0.888 53.080 54.000 -0.054 0.000 0.876 352 D CB 1.347 42.125 40.800 -0.036 0.000 1.160 352 D HN 0.024 nan 8.370 nan 0.000 0.459 353 P HA 0.153 nan 4.420 nan 0.000 0.271 353 P C -2.344 174.956 177.300 -0.000 0.000 1.216 353 P CA -1.033 62.057 63.100 -0.017 0.000 0.776 353 P CB -0.143 31.555 31.700 -0.003 0.000 0.881 354 P HA 0.100 nan 4.420 nan 0.000 0.271 354 P C -1.012 176.277 177.300 -0.019 0.000 1.218 354 P CA -0.038 63.096 63.100 0.056 0.000 0.780 354 P CB 0.699 32.475 31.700 0.127 0.000 0.901 355 Q N 2.527 122.329 119.800 0.004 0.000 2.353 355 Q HA 0.521 4.811 4.340 -0.082 0.000 0.268 355 Q C -2.544 173.437 176.000 -0.033 0.000 1.045 355 Q CA -2.498 53.290 55.803 -0.025 0.000 0.811 355 Q CB 1.518 30.256 28.738 -0.001 0.000 1.305 355 Q HN 0.337 nan 8.270 nan 0.000 0.447 356 P HA 0.058 nan 4.420 nan 0.000 0.271 356 P C -0.773 176.346 177.300 -0.301 0.000 1.216 356 P CA 0.112 63.104 63.100 -0.181 0.000 0.771 356 P CB 0.912 32.487 31.700 -0.209 0.000 0.864 357 E N 2.035 122.027 120.200 -0.347 0.000 2.266 357 E HA 0.222 4.523 4.350 -0.082 0.000 0.268 357 E C -0.655 175.748 176.600 -0.327 0.000 0.879 357 E CA -0.448 55.786 56.400 -0.276 0.000 0.762 357 E CB 1.544 31.201 29.700 -0.072 0.000 1.199 357 E HN 0.432 nan 8.360 nan 0.000 0.422 358 Y N -0.042 120.398 120.300 0.232 0.000 2.660 358 Y HA 0.209 4.710 4.550 -0.082 0.000 0.254 358 Y C 0.114 176.236 175.900 0.370 0.000 1.176 358 Y CA -0.430 57.869 58.100 0.332 0.000 1.195 358 Y CB 0.917 39.481 38.460 0.174 0.000 1.190 358 Y HN 0.246 nan 8.280 nan 0.000 0.535 359 D N 0.385 120.922 120.400 0.229 0.000 2.620 359 D HA 0.114 4.705 4.640 -0.082 0.000 0.252 359 D C 0.623 176.668 176.300 -0.425 0.000 1.207 359 D CA -0.335 53.654 54.000 -0.018 0.000 0.884 359 D CB 1.794 42.601 40.800 0.012 0.000 1.262 359 D HN 0.124 nan 8.370 nan 0.000 0.552 360 L N 4.270 124.906 121.223 -0.979 0.000 2.081 360 L HA -0.108 4.183 4.340 -0.082 0.000 0.212 360 L C 1.561 178.107 176.870 -0.540 0.000 1.080 360 L CA 1.998 56.131 54.840 -1.179 0.000 0.754 360 L CB -0.272 40.917 42.059 -1.449 0.000 0.893 360 L HN 0.518 nan 8.230 nan 0.000 0.433 361 E N -0.953 119.036 120.200 -0.351 0.000 2.478 361 E HA -0.095 4.206 4.350 -0.082 0.000 0.198 361 E C 1.659 178.171 176.600 -0.145 0.000 1.046 361 E CA 0.529 56.807 56.400 -0.204 0.000 0.870 361 E CB -0.065 29.560 29.700 -0.126 0.000 0.818 361 E HN 0.542 nan 8.360 nan 0.000 0.527 362 L N 0.695 121.830 121.223 -0.146 0.000 2.693 362 L HA 0.273 4.563 4.340 -0.082 0.000 0.235 362 L C 0.474 177.292 176.870 -0.086 0.000 1.127 362 L CA -0.207 54.581 54.840 -0.087 0.000 0.914 362 L CB 0.350 42.379 42.059 -0.050 0.000 1.193 362 L HN 0.011 nan 8.230 nan 0.000 0.502 363 I N 0.330 120.821 120.570 -0.131 0.000 2.325 363 I HA 0.130 4.251 4.170 -0.082 0.000 0.291 363 I C 0.094 176.165 176.117 -0.076 0.000 1.019 363 I CA 0.169 61.408 61.300 -0.101 0.000 1.302 363 I CB 1.463 39.377 38.000 -0.143 0.000 1.401 363 I HN -0.072 nan 8.210 nan 0.000 0.485 364 T N 5.116 119.648 114.554 -0.035 0.000 2.767 364 T HA 0.469 4.769 4.350 -0.082 0.000 0.284 364 T C -0.247 174.452 174.700 -0.002 0.000 0.973 364 T CA -0.594 61.499 62.100 -0.012 0.000 0.996 364 T CB 0.918 69.788 68.868 0.004 0.000 0.927 364 T HN 0.731 nan 8.240 nan 0.000 0.456 365 S N 0.839 116.541 115.700 0.003 0.000 2.546 365 S HA 0.404 4.824 4.470 -0.082 0.000 0.272 365 S C 0.016 174.632 174.600 0.028 0.000 1.140 365 S CA -0.851 57.352 58.200 0.005 0.000 0.920 365 S CB 0.539 63.726 63.200 -0.021 0.000 1.083 365 S HN 0.900 nan 8.310 nan 0.000 0.476 366 C N 2.312 121.628 119.300 0.027 0.000 4.167 366 C HA -0.162 4.249 4.460 -0.082 0.000 0.302 366 C C 1.350 176.417 174.990 0.129 0.000 1.384 366 C CA 0.767 59.824 59.018 0.064 0.000 2.041 366 C CB -3.284 24.483 27.740 0.046 0.000 1.303 366 C HN 1.750 nan 8.230 nan 0.000 0.718 367 S N -1.838 113.927 115.700 0.108 0.000 3.445 367 S HA -0.195 4.225 4.470 -0.082 0.000 0.319 367 S C 0.185 174.870 174.600 0.141 0.000 1.209 367 S CA 1.248 59.521 58.200 0.122 0.000 0.934 367 S CB -0.972 62.322 63.200 0.156 0.000 0.999 367 S HN 1.072 nan 8.310 nan 0.000 0.582 368 S N 1.850 117.629 115.700 0.132 0.000 2.569 368 S HA 0.691 5.111 4.470 -0.082 0.000 0.280 368 S C -0.438 174.195 174.600 0.055 0.000 1.111 368 S CA -1.015 57.276 58.200 0.151 0.000 0.887 368 S CB 1.714 65.067 63.200 0.256 0.000 1.095 368 S HN 0.560 nan 8.310 nan 0.000 0.476 369 N N -0.097 118.616 118.700 0.022 0.000 2.265 369 N HA 0.490 5.181 4.740 -0.082 0.000 0.300 369 N C -1.122 174.324 175.510 -0.106 0.000 1.148 369 N CA -0.612 52.406 53.050 -0.054 0.000 0.772 369 N CB 1.146 39.592 38.487 -0.068 0.000 1.434 369 N HN 0.313 nan 8.380 nan 0.000 0.481 370 V N 0.678 120.498 119.914 -0.157 0.000 2.637 370 V HA 0.252 4.323 4.120 -0.082 0.000 0.296 370 V C 0.603 176.563 176.094 -0.223 0.000 1.046 370 V CA 0.179 62.361 62.300 -0.196 0.000 1.066 370 V CB 0.713 32.412 31.823 -0.206 0.000 0.968 370 V HN 0.850 nan 8.190 nan 0.000 0.483 371 S N 2.998 118.474 115.700 -0.373 0.000 2.732 371 S HA 0.795 5.215 4.470 -0.082 0.000 0.293 371 S C -1.257 173.217 174.600 -0.210 0.000 1.159 371 S CA -0.488 57.531 58.200 -0.302 0.000 0.847 371 S CB 2.086 65.085 63.200 -0.334 0.000 1.169 371 S HN 0.614 nan 8.310 nan 0.000 0.501 372 V N 1.157 121.053 119.914 -0.030 0.000 2.709 372 V HA 0.955 5.026 4.120 -0.082 0.000 0.308 372 V C -0.316 175.724 176.094 -0.089 0.000 1.062 372 V CA 0.234 62.465 62.300 -0.117 0.000 0.901 372 V CB 1.107 32.739 31.823 -0.318 0.000 1.003 372 V HN 1.225 nan 8.190 nan 0.000 0.425 373 A N 5.037 127.654 122.820 -0.338 0.000 2.524 373 A HA 0.900 5.170 4.320 -0.082 0.000 0.289 373 A C -1.288 175.777 177.584 -0.865 0.000 1.248 373 A CA -0.610 51.065 52.037 -0.603 0.000 0.712 373 A CB 1.831 20.255 19.000 -0.960 0.000 1.312 373 A HN 0.919 nan 8.150 nan 0.000 0.441 374 H N 0.504 119.207 119.070 -0.613 0.000 2.600 374 H HA 0.355 4.863 4.556 -0.080 0.000 0.357 374 H C -1.053 173.934 175.328 -0.568 0.000 1.106 374 H CA -0.474 55.233 56.048 -0.570 0.000 1.193 374 H CB 1.890 31.292 29.762 -0.599 0.000 1.594 374 H HN 0.919 nan 8.280 nan 0.000 0.526 375 D N 1.105 121.410 120.400 -0.159 0.000 2.440 375 D HA 0.130 4.721 4.640 -0.082 0.000 0.269 375 D C 1.318 177.718 176.300 0.167 0.000 1.249 375 D CA -0.321 53.665 54.000 -0.023 0.000 1.055 375 D CB 0.351 41.138 40.800 -0.023 0.000 1.104 375 D HN 0.452 nan 8.370 nan 0.000 0.561 376 A N -0.145 122.763 122.820 0.146 0.000 1.948 376 A HA -0.173 4.097 4.320 -0.082 0.000 0.220 376 A C 2.026 179.679 177.584 0.115 0.000 1.177 376 A CA 2.618 54.736 52.037 0.135 0.000 0.636 376 A CB -1.153 17.894 19.000 0.077 0.000 0.815 376 A HN 0.651 nan 8.150 nan 0.000 0.449 377 S N -1.844 113.909 115.700 0.087 0.000 2.650 377 S HA 0.370 4.791 4.470 -0.082 0.000 0.219 377 S C 1.401 176.048 174.600 0.078 0.000 0.960 377 S CA 0.990 59.229 58.200 0.066 0.000 0.925 377 S CB -0.437 62.789 63.200 0.043 0.000 0.775 377 S HN 1.944 nan 8.310 nan 0.000 0.525 378 G N 1.260 110.138 108.800 0.130 0.000 2.184 378 G HA2 -0.340 3.570 3.960 -0.082 0.000 0.264 378 G HA3 -0.340 3.570 3.960 -0.082 0.000 0.264 378 G C -0.011 174.955 174.900 0.110 0.000 0.975 378 G CA 0.423 45.592 45.100 0.115 0.000 0.642 378 G HN 0.756 nan 8.290 nan 0.000 0.536 379 K N 0.807 121.245 120.400 0.063 0.000 2.350 379 K HA 0.427 4.698 4.320 -0.082 0.000 0.279 379 K C 0.898 177.466 176.600 -0.054 0.000 1.027 379 K CA -0.681 55.620 56.287 0.024 0.000 0.969 379 K CB 0.285 32.786 32.500 0.002 0.000 0.954 379 K HN 0.301 nan 8.250 nan 0.000 0.474 380 R N 2.061 122.491 120.500 -0.116 0.000 2.522 380 R HA 0.073 4.364 4.340 -0.082 0.000 0.284 380 R C -0.520 175.543 176.300 -0.394 0.000 1.032 380 R CA -0.120 55.736 56.100 -0.406 0.000 1.049 380 R CB 0.905 30.965 30.300 -0.401 0.000 0.956 380 R HN 0.397 nan 8.270 nan 0.000 0.422 381 V N 5.033 124.656 119.914 -0.484 0.000 2.588 381 V HA 0.395 4.466 4.120 -0.082 0.000 0.304 381 V C -1.357 174.558 176.094 -0.299 0.000 1.042 381 V CA -0.775 61.341 62.300 -0.308 0.000 0.877 381 V CB 1.285 33.000 31.823 -0.180 0.000 0.996 381 V HN 0.610 nan 8.190 nan 0.000 0.425 382 Y N 7.063 127.346 120.300 -0.027 0.000 2.301 382 Y HA 0.710 5.207 4.550 -0.088 0.000 0.325 382 Y C 0.014 175.978 175.900 0.107 0.000 1.203 382 Y CA 0.137 58.238 58.100 0.002 0.000 1.255 382 Y CB 1.343 39.762 38.460 -0.068 0.000 1.232 382 Y HN 0.845 nan 8.280 nan 0.000 0.501 383 Y N -0.643 119.708 120.300 0.086 0.000 2.624 383 Y HA 0.693 5.190 4.550 -0.088 0.000 0.334 383 Y C -2.220 173.734 175.900 0.089 0.000 1.155 383 Y CA -2.057 56.077 58.100 0.058 0.000 1.046 383 Y CB 0.643 39.103 38.460 0.000 0.000 1.316 383 Y HN 0.443 nan 8.280 nan 0.000 0.457 384 L N 2.777 124.036 121.223 0.060 0.000 2.312 384 L HA 0.740 5.031 4.340 -0.082 0.000 0.281 384 L C 0.325 177.334 176.870 0.232 0.000 1.070 384 L CA -0.340 54.531 54.840 0.052 0.000 0.805 384 L CB 1.777 43.925 42.059 0.148 0.000 1.174 384 L HN 0.985 nan 8.230 nan 0.000 0.434 385 T N 2.337 116.977 114.554 0.144 0.000 2.716 385 T HA 0.805 5.105 4.350 -0.082 0.000 0.286 385 T C -1.229 173.553 174.700 0.137 0.000 1.052 385 T CA -0.684 61.563 62.100 0.245 0.000 1.024 385 T CB 1.646 70.660 68.868 0.243 0.000 1.349 385 T HN 0.789 nan 8.240 nan 0.000 0.525 386 R N 0.511 121.052 120.500 0.068 0.000 2.752 386 R HA 0.490 4.781 4.340 -0.082 0.000 0.271 386 R C -1.417 174.748 176.300 -0.225 0.000 1.026 386 R CA -0.992 55.057 56.100 -0.085 0.000 0.901 386 R CB 0.488 30.689 30.300 -0.166 0.000 1.243 386 R HN 0.530 nan 8.270 nan 0.000 0.463 387 D N 1.496 121.758 120.400 -0.230 0.000 2.450 387 D HA 0.051 4.641 4.640 -0.082 0.000 0.247 387 D C -1.458 174.510 176.300 -0.554 0.000 1.162 387 D CA -1.248 52.566 54.000 -0.311 0.000 0.879 387 D CB 1.293 41.989 40.800 -0.173 0.000 1.163 387 D HN 0.320 nan 8.370 nan 0.000 0.472 388 P HA 0.041 nan 4.420 nan 0.000 0.249 388 P C 1.108 178.100 177.300 -0.514 0.000 1.229 388 P CA 0.146 62.608 63.100 -1.063 0.000 0.788 388 P CB 0.306 31.269 31.700 -1.227 0.000 1.072 389 T N -0.718 113.654 114.554 -0.304 0.000 2.652 389 T HA -0.142 4.159 4.350 -0.082 0.000 0.267 389 T C 1.720 176.362 174.700 -0.096 0.000 1.039 389 T CA 2.248 64.261 62.100 -0.144 0.000 1.153 389 T CB -1.123 67.703 68.868 -0.070 0.000 0.863 389 T HN 0.182 nan 8.240 nan 0.000 0.428 390 T N 2.146 116.646 114.554 -0.091 0.000 2.737 390 T HA -0.034 4.267 4.350 -0.082 0.000 0.265 390 T C -0.573 174.087 174.700 -0.065 0.000 1.038 390 T CA 1.068 63.137 62.100 -0.052 0.000 1.144 390 T CB -1.185 67.682 68.868 -0.002 0.000 0.866 390 T HN 0.322 nan 8.240 nan 0.000 0.434 391 P HA -0.038 nan 4.420 nan 0.000 0.216 391 P C 1.427 178.763 177.300 0.059 0.000 1.153 391 P CA 1.038 64.143 63.100 0.008 0.000 0.858 391 P CB -0.180 31.493 31.700 -0.044 0.000 0.789 392 L N -1.818 119.395 121.223 -0.017 0.000 2.179 392 L HA -0.028 4.263 4.340 -0.082 0.000 0.208 392 L C 2.437 179.352 176.870 0.076 0.000 1.096 392 L CA 1.070 55.931 54.840 0.036 0.000 0.779 392 L CB -0.990 41.048 42.059 -0.035 0.000 0.922 392 L HN -0.057 nan 8.230 nan 0.000 0.443 393 A N 0.498 123.350 122.820 0.052 0.000 1.898 393 A HA -0.184 4.086 4.320 -0.082 0.000 0.216 393 A C 2.384 180.040 177.584 0.121 0.000 1.181 393 A CA 1.332 53.419 52.037 0.084 0.000 0.620 393 A CB -0.386 18.635 19.000 0.035 0.000 0.819 393 A HN 0.301 nan 8.150 nan 0.000 0.442 394 R N -0.545 119.996 120.500 0.067 0.000 2.092 394 R HA -0.016 4.274 4.340 -0.082 0.000 0.231 394 R C 2.422 178.878 176.300 0.259 0.000 1.119 394 R CA 1.049 57.203 56.100 0.090 0.000 0.970 394 R CB -0.414 29.880 30.300 -0.010 0.000 0.864 394 R HN 0.507 nan 8.270 nan 0.000 0.440 395 A N 1.317 124.321 122.820 0.307 0.000 1.933 395 A HA -0.090 4.181 4.320 -0.082 0.000 0.218 395 A C 2.360 180.204 177.584 0.433 0.000 1.175 395 A CA 1.587 53.926 52.037 0.504 0.000 0.628 395 A CB -0.538 18.801 19.000 0.564 0.000 0.814 395 A HN 0.380 nan 8.150 nan 0.000 0.444 396 A N -1.193 121.789 122.820 0.271 0.000 1.877 396 A HA -0.184 4.087 4.320 -0.082 0.000 0.216 396 A C 2.099 179.822 177.584 0.232 0.000 1.186 396 A CA 1.399 53.555 52.037 0.198 0.000 0.620 396 A CB -0.876 18.216 19.000 0.153 0.000 0.822 396 A HN 0.823 nan 8.150 nan 0.000 0.443 397 W N 1.000 122.359 121.300 0.098 0.000 2.333 397 W HA -0.169 4.442 4.660 -0.083 0.000 0.316 397 W C 1.768 178.356 176.519 0.115 0.000 1.215 397 W CA 2.047 59.436 57.345 0.074 0.000 1.278 397 W CB -0.465 29.019 29.460 0.040 0.000 1.154 397 W HN 0.554 nan 8.180 nan 0.000 0.486 398 E N -0.781 119.718 120.200 0.499 0.000 2.268 398 E HA -0.154 4.146 4.350 -0.082 0.000 0.195 398 E C 1.928 178.765 176.600 0.394 0.000 0.995 398 E CA 1.675 58.344 56.400 0.450 0.000 0.836 398 E CB -0.220 29.780 29.700 0.500 0.000 0.763 398 E HN 0.106 nan 8.360 nan 0.000 0.491 399 T N 0.096 114.866 114.554 0.360 0.000 2.915 399 T HA -0.090 4.210 4.350 -0.082 0.000 0.269 399 T C 1.693 176.435 174.700 0.071 0.000 1.071 399 T CA 1.218 63.457 62.100 0.231 0.000 1.132 399 T CB 0.062 69.058 68.868 0.213 0.000 0.878 399 T HN 0.239 nan 8.240 nan 0.000 0.479 400 A N 0.016 122.833 122.820 -0.005 0.000 2.259 400 A HA 0.354 4.624 4.320 -0.082 0.000 0.213 400 A C 0.928 178.404 177.584 -0.180 0.000 1.209 400 A CA -0.123 51.838 52.037 -0.127 0.000 0.910 400 A CB 0.588 19.461 19.000 -0.211 0.000 0.946 400 A HN 0.093 nan 8.150 nan 0.000 0.497 401 R N 0.292 120.723 120.500 -0.114 0.000 2.628 401 R HA 0.365 4.655 4.340 -0.082 0.000 0.288 401 R C -1.544 174.793 176.300 0.062 0.000 0.980 401 R CA -0.504 55.548 56.100 -0.081 0.000 0.891 401 R CB 0.894 31.184 30.300 -0.017 0.000 1.188 401 R HN 0.536 nan 8.270 nan 0.000 0.450 402 H N 0.817 119.953 119.070 0.111 0.000 2.803 402 H HA 0.169 4.675 4.556 -0.082 0.000 0.330 402 H C 0.552 175.949 175.328 0.116 0.000 1.057 402 H CA 0.385 56.500 56.048 0.113 0.000 1.458 402 H CB 0.916 30.718 29.762 0.067 0.000 1.470 402 H HN 0.547 nan 8.280 nan 0.000 0.560 403 T N -0.002 114.696 114.554 0.240 0.000 2.916 403 T HA 0.240 4.540 4.350 -0.082 0.000 0.292 403 T C -1.921 172.809 174.700 0.050 0.000 1.064 403 T CA -2.016 60.168 62.100 0.140 0.000 1.011 403 T CB 1.750 70.702 68.868 0.141 0.000 1.152 403 T HN 0.281 nan 8.240 nan 0.000 0.510 404 P HA 0.223 nan 4.420 nan 0.000 0.225 404 P C -0.218 177.056 177.300 -0.044 0.000 1.156 404 P CA 0.164 63.233 63.100 -0.051 0.000 0.787 404 P CB 0.198 31.859 31.700 -0.066 0.000 0.802 405 V N 1.247 121.135 119.914 -0.045 0.000 2.531 405 V HA 0.245 4.316 4.120 -0.082 0.000 0.301 405 V C -0.390 175.649 176.094 -0.092 0.000 1.034 405 V CA -0.805 61.452 62.300 -0.071 0.000 0.865 405 V CB 1.899 33.681 31.823 -0.069 0.000 0.995 405 V HN -0.036 nan 8.190 nan 0.000 0.424 406 N N 2.949 121.539 118.700 -0.183 0.000 2.645 406 N HA 0.086 4.777 4.740 -0.082 0.000 0.233 406 N C 1.317 176.600 175.510 -0.378 0.000 1.058 406 N CA 0.172 53.027 53.050 -0.326 0.000 0.942 406 N CB 1.718 39.837 38.487 -0.613 0.000 1.210 406 N HN 0.827 nan 8.380 nan 0.000 0.512 407 S N 2.195 117.799 115.700 -0.160 0.000 2.399 407 S HA -0.125 4.295 4.470 -0.082 0.000 0.231 407 S C 1.878 176.456 174.600 -0.037 0.000 1.022 407 S CA 0.296 58.453 58.200 -0.071 0.000 0.983 407 S CB -0.421 62.783 63.200 0.006 0.000 0.803 407 S HN 0.791 nan 8.310 nan 0.000 0.480 408 W N 1.315 122.548 121.300 -0.112 0.000 2.338 408 W HA -0.073 4.538 4.660 -0.082 0.000 0.304 408 W C 1.735 178.193 176.519 -0.100 0.000 1.212 408 W CA 0.557 57.800 57.345 -0.169 0.000 1.264 408 W CB -1.089 27.932 29.460 -0.732 0.000 1.142 408 W HN 0.357 nan 8.180 nan 0.000 0.512 409 L N 2.899 123.608 121.223 -0.857 0.000 2.027 409 L HA 0.111 4.402 4.340 -0.082 0.000 0.206 409 L C 2.752 179.477 176.870 -0.241 0.000 1.074 409 L CA 2.874 57.270 54.840 -0.740 0.000 0.745 409 L CB -1.446 39.921 42.059 -1.153 0.000 0.898 409 L HN 0.075 nan 8.230 nan 0.000 0.433 410 G N -0.709 107.966 108.800 -0.208 0.000 2.442 410 G HA2 -0.316 3.595 3.960 -0.082 0.000 0.219 410 G HA3 -0.316 3.595 3.960 -0.082 0.000 0.219 410 G C 1.490 176.412 174.900 0.038 0.000 1.141 410 G CA 0.864 45.915 45.100 -0.081 0.000 0.763 410 G HN 0.443 nan 8.290 nan 0.000 0.554 411 N N 0.464 119.242 118.700 0.130 0.000 2.216 411 N HA 0.011 4.702 4.740 -0.082 0.000 0.183 411 N C 2.282 177.946 175.510 0.257 0.000 1.017 411 N CA 0.587 53.827 53.050 0.317 0.000 0.861 411 N CB -0.149 38.604 38.487 0.444 0.000 0.986 411 N HN 0.342 nan 8.380 nan 0.000 0.428 412 I N 1.030 121.728 120.570 0.213 0.000 2.179 412 I HA -0.225 3.896 4.170 -0.082 0.000 0.242 412 I C 2.059 178.252 176.117 0.127 0.000 1.088 412 I CA 0.864 62.271 61.300 0.179 0.000 1.357 412 I CB -0.205 37.976 38.000 0.301 0.000 1.051 412 I HN 0.038 nan 8.210 nan 0.000 0.409 413 I N 0.026 120.673 120.570 0.129 0.000 2.163 413 I HA -0.322 3.798 4.170 -0.082 0.000 0.243 413 I C 2.481 178.717 176.117 0.198 0.000 1.085 413 I CA 1.454 62.847 61.300 0.156 0.000 1.347 413 I CB -0.214 37.860 38.000 0.123 0.000 1.044 413 I HN 0.263 nan 8.210 nan 0.000 0.408 414 M N -1.171 118.466 119.600 0.061 0.000 2.394 414 M HA -0.037 4.394 4.480 -0.082 0.000 0.266 414 M C 1.054 177.242 176.300 -0.188 0.000 1.098 414 M CA 1.419 56.671 55.300 -0.079 0.000 1.149 414 M CB -0.420 32.009 32.600 -0.285 0.000 1.369 414 M HN 0.166 nan 8.290 nan 0.000 0.450 415 Y N -0.352 119.965 120.300 0.029 0.000 2.681 415 Y HA 0.454 4.960 4.550 -0.072 0.000 0.267 415 Y C 1.869 177.535 175.900 -0.391 0.000 1.166 415 Y CA -0.387 57.608 58.100 -0.174 0.000 1.209 415 Y CB -0.978 37.299 38.460 -0.306 0.000 1.161 415 Y HN 0.156 nan 8.280 nan 0.000 0.534 416 A N 0.968 123.624 122.820 -0.272 0.000 1.958 416 A HA -0.181 4.090 4.320 -0.082 0.000 0.221 416 A C -0.303 177.007 177.584 -0.457 0.000 1.178 416 A CA 1.735 53.556 52.037 -0.361 0.000 0.642 416 A CB -1.413 17.389 19.000 -0.331 0.000 0.816 416 A HN 0.278 nan 8.150 nan 0.000 0.453 417 P HA -0.005 nan 4.420 nan 0.000 0.226 417 P C 0.737 177.787 177.300 -0.417 0.000 1.153 417 P CA 1.347 64.173 63.100 -0.457 0.000 0.777 417 P CB -0.513 30.944 31.700 -0.406 0.000 0.794 418 T N -1.695 112.622 114.554 -0.395 0.000 2.918 418 T HA 0.161 4.462 4.350 -0.082 0.000 0.302 418 T C 1.276 175.591 174.700 -0.641 0.000 1.045 418 T CA -0.598 61.232 62.100 -0.450 0.000 1.114 418 T CB 0.554 68.955 68.868 -0.778 0.000 0.965 418 T HN -0.054 nan 8.240 nan 0.000 0.540 419 L N 1.095 121.840 121.223 -0.797 0.000 2.141 419 L HA 0.114 4.405 4.340 -0.082 0.000 0.209 419 L C 2.339 178.902 176.870 -0.512 0.000 1.094 419 L CA 0.864 55.179 54.840 -0.875 0.000 0.763 419 L CB -1.307 40.055 42.059 -1.162 0.000 0.908 419 L HN 0.888 nan 8.230 nan 0.000 0.437 420 W N 0.181 121.273 121.300 -0.347 0.000 2.453 420 W HA 0.193 4.809 4.660 -0.072 0.000 0.289 420 W C 2.084 178.474 176.519 -0.215 0.000 1.215 420 W CA 0.571 57.753 57.345 -0.273 0.000 1.297 420 W CB -1.121 28.215 29.460 -0.206 0.000 1.113 420 W HN 0.286 nan 8.180 nan 0.000 0.551 421 A N 1.947 124.380 122.820 -0.646 0.000 1.930 421 A HA -0.129 4.141 4.320 -0.082 0.000 0.217 421 A C 2.239 179.706 177.584 -0.196 0.000 1.175 421 A CA 1.722 53.523 52.037 -0.393 0.000 0.627 421 A CB -0.717 17.925 19.000 -0.596 0.000 0.815 421 A HN 0.326 nan 8.150 nan 0.000 0.443 422 R N -1.085 119.214 120.500 -0.336 0.000 2.062 422 R HA 0.090 4.381 4.340 -0.082 0.000 0.226 422 R C 2.266 178.424 176.300 -0.238 0.000 1.125 422 R CA 1.570 57.487 56.100 -0.305 0.000 0.966 422 R CB -0.323 29.643 30.300 -0.556 0.000 0.861 422 R HN 0.494 nan 8.270 nan 0.000 0.433 423 M N -0.176 119.154 119.600 -0.451 0.000 2.236 423 M HA -0.020 4.410 4.480 -0.082 0.000 0.266 423 M C 1.985 178.204 176.300 -0.134 0.000 1.070 423 M CA 1.553 56.660 55.300 -0.321 0.000 1.137 423 M CB 0.058 32.401 32.600 -0.427 0.000 1.378 423 M HN 0.120 nan 8.290 nan 0.000 0.426 424 I N -0.652 119.688 120.570 -0.382 0.000 2.962 424 I HA -0.107 4.014 4.170 -0.082 0.000 0.246 424 I C 2.136 178.070 176.117 -0.306 0.000 1.091 424 I CA 0.384 61.181 61.300 -0.839 0.000 1.469 424 I CB -0.279 37.219 38.000 -0.837 0.000 1.324 424 I HN 0.139 nan 8.210 nan 0.000 0.461 425 L N 0.346 121.579 121.223 0.017 0.000 2.017 425 L HA -0.214 4.077 4.340 -0.082 0.000 0.208 425 L C 2.721 179.866 176.870 0.459 0.000 1.073 425 L CA 1.654 56.688 54.840 0.324 0.000 0.745 425 L CB -0.449 41.858 42.059 0.413 0.000 0.894 425 L HN 0.280 nan 8.230 nan 0.000 0.432 426 M N -0.869 118.976 119.600 0.410 0.000 2.065 426 M HA -0.202 4.229 4.480 -0.082 0.000 0.259 426 M C 2.346 179.137 176.300 0.818 0.000 1.069 426 M CA 2.225 57.881 55.300 0.593 0.000 1.110 426 M CB -0.781 31.979 32.600 0.266 0.000 1.328 426 M HN 0.278 nan 8.290 nan 0.000 0.405 427 T N -1.197 113.809 114.554 0.753 0.000 2.622 427 T HA -0.255 4.045 4.350 -0.082 0.000 0.266 427 T C 1.685 176.664 174.700 0.465 0.000 1.047 427 T CA 2.087 64.592 62.100 0.676 0.000 1.159 427 T CB -0.706 68.594 68.868 0.720 0.000 0.863 427 T HN 0.449 nan 8.240 nan 0.000 0.422 428 H N 0.420 119.638 119.070 0.247 0.000 2.319 428 H HA -0.068 4.438 4.556 -0.083 0.000 0.297 428 H C 1.795 176.971 175.328 -0.253 0.000 1.097 428 H CA 1.737 57.790 56.048 0.009 0.000 1.285 428 H CB -0.491 29.119 29.762 -0.253 0.000 1.368 428 H HN 0.374 nan 8.280 nan 0.000 0.495 429 F N -1.411 118.486 119.950 -0.088 0.000 2.270 429 F HA 0.035 4.513 4.527 -0.081 0.000 0.295 429 F C 2.006 177.604 175.800 -0.337 0.000 1.087 429 F CA 0.377 58.080 58.000 -0.495 0.000 1.365 429 F CB -0.561 37.715 39.000 -1.206 0.000 1.056 429 F HN 0.115 nan 8.300 nan 0.000 0.506 430 F N -0.339 119.694 119.950 0.139 0.000 2.171 430 F HA -0.222 4.253 4.527 -0.086 0.000 0.300 430 F C 2.748 178.578 175.800 0.051 0.000 1.090 430 F CA 1.577 59.677 58.000 0.168 0.000 1.293 430 F CB -1.030 38.174 39.000 0.340 0.000 1.013 430 F HN -0.106 nan 8.300 nan 0.000 0.486 431 S N 0.555 116.338 115.700 0.139 0.000 2.359 431 S HA -0.225 4.195 4.470 -0.082 0.000 0.223 431 S C 2.146 176.716 174.600 -0.049 0.000 1.039 431 S CA 1.765 59.973 58.200 0.014 0.000 1.042 431 S CB -0.528 62.654 63.200 -0.028 0.000 0.915 431 S HN 0.311 nan 8.310 nan 0.000 0.439 432 I N 1.265 121.745 120.570 -0.150 0.000 2.208 432 I HA -0.202 3.919 4.170 -0.082 0.000 0.245 432 I C 2.173 178.264 176.117 -0.044 0.000 1.097 432 I CA 1.153 62.370 61.300 -0.138 0.000 1.363 432 I CB -0.365 37.500 38.000 -0.225 0.000 1.051 432 I HN 0.318 nan 8.210 nan 0.000 0.413 433 L N -0.059 121.143 121.223 -0.035 0.000 2.093 433 L HA -0.199 4.092 4.340 -0.082 0.000 0.208 433 L C 2.528 179.424 176.870 0.043 0.000 1.085 433 L CA 1.139 55.982 54.840 0.005 0.000 0.755 433 L CB -0.517 41.514 42.059 -0.046 0.000 0.904 433 L HN 0.269 nan 8.230 nan 0.000 0.435 434 L N -0.065 121.195 121.223 0.062 0.000 1.976 434 L HA -0.209 4.081 4.340 -0.082 0.000 0.209 434 L C 2.917 179.808 176.870 0.035 0.000 1.071 434 L CA 1.416 56.296 54.840 0.066 0.000 0.746 434 L CB -0.698 41.403 42.059 0.071 0.000 0.890 434 L HN 0.229 nan 8.230 nan 0.000 0.432 435 A N -1.052 121.777 122.820 0.016 0.000 1.978 435 A HA -0.216 4.055 4.320 -0.082 0.000 0.220 435 A C 2.086 179.678 177.584 0.014 0.000 1.170 435 A CA 1.481 53.522 52.037 0.006 0.000 0.636 435 A CB -0.300 18.693 19.000 -0.012 0.000 0.810 435 A HN 0.454 nan 8.150 nan 0.000 0.448 436 Q N -0.700 119.113 119.800 0.022 0.000 2.319 436 Q HA 0.073 4.364 4.340 -0.082 0.000 0.202 436 Q C -0.457 175.567 176.000 0.039 0.000 0.896 436 Q CA 0.355 56.178 55.803 0.033 0.000 0.942 436 Q CB 0.038 28.803 28.738 0.046 0.000 1.083 436 Q HN 0.781 nan 8.270 nan 0.000 0.510 437 E N 0.563 120.787 120.200 0.039 0.000 2.269 437 E HA -0.260 4.040 4.350 -0.082 0.000 0.223 437 E C -0.289 176.341 176.600 0.049 0.000 1.244 437 E CA 0.324 56.750 56.400 0.044 0.000 0.713 437 E CB -1.234 28.488 29.700 0.037 0.000 1.178 437 E HN 0.446 nan 8.360 nan 0.000 0.370 438 Q N -0.280 119.553 119.800 0.055 0.000 2.175 438 Q HA 0.135 4.425 4.340 -0.082 0.000 0.225 438 Q C 1.288 177.328 176.000 0.066 0.000 0.837 438 Q CA -0.486 55.353 55.803 0.059 0.000 1.032 438 Q CB 0.439 29.216 28.738 0.065 0.000 1.137 438 Q HN 0.155 nan 8.270 nan 0.000 0.483 439 L N 1.058 122.326 121.223 0.075 0.000 2.127 439 L HA -0.194 4.097 4.340 -0.082 0.000 0.211 439 L C 1.693 178.622 176.870 0.097 0.000 1.089 439 L CA 1.906 56.805 54.840 0.098 0.000 0.757 439 L CB -0.292 41.849 42.059 0.137 0.000 0.899 439 L HN 0.339 nan 8.230 nan 0.000 0.434 440 E N -0.907 119.340 120.200 0.080 0.000 2.489 440 E HA -0.052 4.249 4.350 -0.082 0.000 0.193 440 E C 0.767 177.404 176.600 0.061 0.000 1.057 440 E CA -0.137 56.306 56.400 0.070 0.000 0.866 440 E CB 0.256 29.991 29.700 0.059 0.000 0.916 440 E HN 0.302 nan 8.360 nan 0.000 0.500 441 K N 1.934 122.369 120.400 0.059 0.000 2.297 441 K HA 0.289 4.559 4.320 -0.082 0.000 0.286 441 K C -0.486 176.144 176.600 0.051 0.000 1.053 441 K CA -0.213 56.103 56.287 0.049 0.000 0.940 441 K CB 0.844 33.370 32.500 0.043 0.000 1.019 441 K HN -0.112 nan 8.250 nan 0.000 0.475 442 A N 5.303 128.150 122.820 0.046 0.000 2.440 442 A HA 0.357 4.628 4.320 -0.082 0.000 0.251 442 A C -0.484 177.118 177.584 0.030 0.000 1.089 442 A CA -0.275 51.789 52.037 0.045 0.000 0.779 442 A CB 0.154 19.187 19.000 0.055 0.000 1.022 442 A HN 0.757 nan 8.150 nan 0.000 0.492 443 L N 1.939 123.165 121.223 0.006 0.000 2.381 443 L HA 0.386 4.677 4.340 -0.082 0.000 0.268 443 L C -0.965 175.880 176.870 -0.042 0.000 0.997 443 L CA -1.069 53.751 54.840 -0.033 0.000 0.818 443 L CB 2.111 44.113 42.059 -0.094 0.000 1.310 443 L HN 0.569 nan 8.230 nan 0.000 0.416 444 D N 1.451 121.834 120.400 -0.028 0.000 2.302 444 D HA 0.488 5.078 4.640 -0.082 0.000 0.248 444 D C -0.385 175.861 176.300 -0.090 0.000 1.094 444 D CA 0.036 54.030 54.000 -0.011 0.000 0.897 444 D CB 1.487 42.313 40.800 0.043 0.000 1.200 444 D HN 0.637 nan 8.370 nan 0.000 0.429 445 C N 0.400 119.652 119.300 -0.080 0.000 3.288 445 C HA 0.633 5.044 4.460 -0.082 0.000 0.318 445 C C -1.267 173.682 174.990 -0.069 0.000 1.356 445 C CA -0.850 58.096 59.018 -0.120 0.000 1.359 445 C CB 1.115 28.732 27.740 -0.205 0.000 1.688 445 C HN 0.536 nan 8.230 nan 0.000 0.467 446 Q N 0.853 120.609 119.800 -0.072 0.000 2.316 446 Q HA 0.784 5.075 4.340 -0.082 0.000 0.264 446 Q C -1.175 174.797 176.000 -0.047 0.000 0.987 446 Q CA -0.330 55.449 55.803 -0.041 0.000 0.852 446 Q CB 2.207 30.922 28.738 -0.038 0.000 1.287 446 Q HN 0.719 nan 8.270 nan 0.000 0.448 447 I N 2.548 123.100 120.570 -0.031 0.000 2.478 447 I HA 0.187 4.307 4.170 -0.082 0.000 0.287 447 I C -0.997 175.139 176.117 0.031 0.000 1.042 447 I CA -0.866 60.354 61.300 -0.132 0.000 1.067 447 I CB 1.274 38.966 38.000 -0.513 0.000 1.233 447 I HN 0.643 nan 8.210 nan 0.000 0.431 448 Y N 5.003 125.332 120.300 0.049 0.000 3.491 448 Y HA -0.261 4.243 4.550 -0.076 0.000 0.215 448 Y C 1.487 177.313 175.900 -0.124 0.000 1.219 448 Y CA 1.119 59.210 58.100 -0.015 0.000 1.485 448 Y CB -2.062 36.386 38.460 -0.020 0.000 1.450 448 Y HN 1.004 nan 8.280 nan 0.000 0.603 449 G N -2.272 106.583 108.800 0.090 0.000 2.253 449 G HA2 -0.013 3.898 3.960 -0.082 0.000 0.251 449 G HA3 -0.013 3.898 3.960 -0.082 0.000 0.251 449 G C 0.463 175.349 174.900 -0.023 0.000 0.998 449 G CA 0.197 45.310 45.100 0.022 0.000 0.621 449 G HN 1.533 nan 8.290 nan 0.000 0.524 450 A N -0.669 122.118 122.820 -0.055 0.000 2.293 450 A HA 0.678 4.949 4.320 -0.082 0.000 0.302 450 A C 0.575 177.921 177.584 -0.396 0.000 1.119 450 A CA 0.398 52.234 52.037 -0.334 0.000 0.823 450 A CB 1.130 19.765 19.000 -0.608 0.000 1.097 450 A HN 1.510 nan 8.150 nan 0.000 0.491 451 C N 1.681 120.693 119.300 -0.481 0.000 2.330 451 C HA 0.770 5.181 4.460 -0.082 0.000 0.344 451 C C -1.115 173.504 174.990 -0.618 0.000 1.273 451 C CA -0.488 58.343 59.018 -0.312 0.000 1.879 451 C CB -1.173 26.547 27.740 -0.034 0.000 2.376 451 C HN 0.643 nan 8.230 nan 0.000 0.534 452 Y N 2.946 123.089 120.300 -0.262 0.000 2.425 452 Y HA 0.444 4.956 4.550 -0.063 0.000 0.344 452 Y C 0.391 176.198 175.900 -0.156 0.000 0.969 452 Y CA -0.333 57.576 58.100 -0.320 0.000 1.052 452 Y CB 1.838 40.036 38.460 -0.437 0.000 1.215 452 Y HN 0.613 nan 8.280 nan 0.000 0.451 453 S N 4.201 119.915 115.700 0.024 0.000 2.438 453 S HA 0.691 5.111 4.470 -0.082 0.000 0.293 453 S C -0.906 173.749 174.600 0.092 0.000 1.141 453 S CA -0.279 57.972 58.200 0.086 0.000 1.080 453 S CB -0.323 62.958 63.200 0.135 0.000 0.978 453 S HN 0.553 nan 8.310 nan 0.000 0.479 454 I N 3.855 124.465 120.570 0.066 0.000 2.498 454 I HA 0.332 4.453 4.170 -0.082 0.000 0.290 454 I C -0.205 175.945 176.117 0.055 0.000 1.032 454 I CA -0.623 60.725 61.300 0.080 0.000 1.073 454 I CB 2.211 40.257 38.000 0.077 0.000 1.251 454 I HN 0.595 nan 8.210 nan 0.000 0.426 455 E N 7.267 127.511 120.200 0.073 0.000 2.180 455 E HA 0.134 4.435 4.350 -0.082 0.000 0.283 455 E C -1.711 174.950 176.600 0.102 0.000 1.061 455 E CA -1.502 54.944 56.400 0.076 0.000 0.861 455 E CB 0.938 30.681 29.700 0.072 0.000 1.056 455 E HN 0.329 nan 8.360 nan 0.000 0.407 456 P HA -0.166 nan 4.420 nan 0.000 0.219 456 P C 0.859 178.333 177.300 0.290 0.000 1.146 456 P CA 0.999 64.202 63.100 0.173 0.000 0.808 456 P CB 0.237 31.992 31.700 0.092 0.000 0.779 457 L N -0.870 120.490 121.223 0.228 0.000 2.376 457 L HA -0.093 4.198 4.340 -0.082 0.000 0.219 457 L C 1.343 178.305 176.870 0.154 0.000 1.133 457 L CA 1.071 56.048 54.840 0.227 0.000 0.816 457 L CB -0.651 41.505 42.059 0.162 0.000 0.933 457 L HN -0.083 nan 8.230 nan 0.000 0.449 458 D N -0.315 120.161 120.400 0.126 0.000 2.349 458 D HA -0.013 4.577 4.640 -0.082 0.000 0.224 458 D C 2.220 178.574 176.300 0.090 0.000 1.029 458 D CA 0.382 54.426 54.000 0.074 0.000 0.879 458 D CB 0.218 41.046 40.800 0.047 0.000 0.906 458 D HN 0.253 nan 8.370 nan 0.000 0.528 459 L N 0.868 122.194 121.223 0.171 0.000 2.042 459 L HA -0.155 4.135 4.340 -0.082 0.000 0.210 459 L C -0.498 176.477 176.870 0.175 0.000 1.076 459 L CA 1.476 56.439 54.840 0.204 0.000 0.749 459 L CB -1.250 41.011 42.059 0.336 0.000 0.893 459 L HN 0.067 nan 8.230 nan 0.000 0.432 460 P HA -0.192 nan 4.420 nan 0.000 0.215 460 P C 1.315 178.677 177.300 0.103 0.000 1.153 460 P CA 1.304 64.457 63.100 0.088 0.000 0.853 460 P CB 0.068 31.632 31.700 -0.226 0.000 0.788 461 Q N -1.020 118.773 119.800 -0.011 0.000 2.083 461 Q HA -0.038 4.253 4.340 -0.082 0.000 0.198 461 Q C 2.198 178.177 176.000 -0.034 0.000 0.969 461 Q CA 1.044 56.822 55.803 -0.042 0.000 0.838 461 Q CB -0.774 27.916 28.738 -0.079 0.000 0.900 461 Q HN 0.225 nan 8.270 nan 0.000 0.436 462 I N 0.319 120.869 120.570 -0.032 0.000 2.118 462 I HA -0.318 3.803 4.170 -0.082 0.000 0.241 462 I C 2.020 178.139 176.117 0.002 0.000 1.070 462 I CA 1.366 62.618 61.300 -0.078 0.000 1.327 462 I CB -0.268 37.717 38.000 -0.026 0.000 1.034 462 I HN 0.206 nan 8.210 nan 0.000 0.405 463 I N 0.229 120.866 120.570 0.112 0.000 2.252 463 I HA -0.283 3.837 4.170 -0.082 0.000 0.245 463 I C 2.624 178.768 176.117 0.046 0.000 1.102 463 I CA 1.331 62.721 61.300 0.149 0.000 1.385 463 I CB -0.390 37.683 38.000 0.122 0.000 1.064 463 I HN 0.288 nan 8.210 nan 0.000 0.414 464 E N 0.981 121.229 120.200 0.081 0.000 2.085 464 E HA -0.241 4.060 4.350 -0.082 0.000 0.194 464 E C 2.370 178.963 176.600 -0.011 0.000 0.994 464 E CA 1.070 57.503 56.400 0.054 0.000 0.801 464 E CB 0.152 29.933 29.700 0.135 0.000 0.743 464 E HN 0.302 nan 8.360 nan 0.000 0.453 465 R N 0.175 120.649 120.500 -0.044 0.000 2.066 465 R HA -0.060 4.231 4.340 -0.082 0.000 0.232 465 R C 2.502 178.732 176.300 -0.116 0.000 1.131 465 R CA 0.763 56.813 56.100 -0.084 0.000 0.955 465 R CB -0.606 29.615 30.300 -0.132 0.000 0.851 465 R HN 0.337 nan 8.270 nan 0.000 0.432 466 L N -0.299 120.825 121.223 -0.164 0.000 2.156 466 L HA -0.098 4.192 4.340 -0.082 0.000 0.208 466 L C 1.678 178.230 176.870 -0.529 0.000 1.095 466 L CA 1.227 55.850 54.840 -0.361 0.000 0.770 466 L CB -0.323 41.453 42.059 -0.472 0.000 0.914 466 L HN 0.313 nan 8.230 nan 0.000 0.439 467 H N -1.387 117.615 119.070 -0.114 0.000 3.457 467 H HA 0.280 4.809 4.556 -0.044 0.000 0.255 467 H C 0.924 176.174 175.328 -0.130 0.000 1.082 467 H CA 0.724 56.693 56.048 -0.132 0.000 1.189 467 H CB 1.171 30.826 29.762 -0.180 0.000 1.511 467 H HN 0.252 nan 8.280 nan 0.000 0.527 468 G N 1.305 110.095 108.800 -0.017 0.000 2.758 468 G HA2 -0.234 3.676 3.960 -0.082 0.000 0.686 468 G HA3 -0.234 3.676 3.960 -0.082 0.000 0.686 468 G C 0.694 175.555 174.900 -0.066 0.000 1.389 468 G CA -0.122 44.964 45.100 -0.023 0.000 0.845 468 G HN 0.220 nan 8.290 nan 0.000 0.572 469 L N 1.100 122.345 121.223 0.035 0.000 2.261 469 L HA -0.134 4.157 4.340 -0.082 0.000 0.216 469 L C 3.179 180.094 176.870 0.074 0.000 1.114 469 L CA 2.232 57.169 54.840 0.162 0.000 0.777 469 L CB -0.423 41.788 42.059 0.254 0.000 0.910 469 L HN 0.972 nan 8.230 nan 0.000 0.440 470 S N -0.089 115.603 115.700 -0.014 0.000 2.469 470 S HA -0.157 4.264 4.470 -0.082 0.000 0.238 470 S C 2.081 176.596 174.600 -0.141 0.000 0.998 470 S CA 0.776 58.951 58.200 -0.042 0.000 0.957 470 S CB -0.271 62.896 63.200 -0.055 0.000 0.764 470 S HN 0.373 nan 8.310 nan 0.000 0.514 471 A N 0.647 123.283 122.820 -0.307 0.000 2.070 471 A HA 0.142 4.412 4.320 -0.082 0.000 0.220 471 A C 1.508 178.871 177.584 -0.367 0.000 1.159 471 A CA 1.049 52.811 52.037 -0.458 0.000 0.656 471 A CB -0.831 17.773 19.000 -0.659 0.000 0.800 471 A HN 0.623 nan 8.150 nan 0.000 0.453 472 F N -0.362 119.601 119.950 0.022 0.000 2.765 472 F HA 0.150 4.631 4.527 -0.077 0.000 0.302 472 F C 1.633 177.480 175.800 0.078 0.000 1.111 472 F CA 0.644 58.684 58.000 0.068 0.000 1.359 472 F CB 0.123 39.195 39.000 0.120 0.000 1.097 472 F HN 0.108 nan 8.300 nan 0.000 0.577 473 S N -0.731 115.078 115.700 0.182 0.000 2.733 473 S HA 0.296 4.717 4.470 -0.082 0.000 0.247 473 S C 0.446 175.126 174.600 0.134 0.000 1.043 473 S CA -0.320 57.978 58.200 0.163 0.000 1.066 473 S CB 0.217 63.501 63.200 0.138 0.000 1.045 473 S HN 0.015 nan 8.310 nan 0.000 0.586 474 L N 3.438 124.656 121.223 -0.009 0.000 2.506 474 L HA 0.264 4.555 4.340 -0.082 0.000 0.281 474 L C 0.567 177.377 176.870 -0.099 0.000 1.228 474 L CA 0.417 55.126 54.840 -0.219 0.000 0.850 474 L CB -0.021 41.737 42.059 -0.502 0.000 1.110 474 L HN 0.549 nan 8.230 nan 0.000 0.496 475 H N -1.934 116.954 119.070 -0.302 0.000 2.918 475 H HA 0.357 4.864 4.556 -0.083 0.000 0.303 475 H C -0.179 175.053 175.328 -0.160 0.000 1.380 475 H CA -0.757 55.224 56.048 -0.112 0.000 1.134 475 H CB 0.942 30.720 29.762 0.026 0.000 1.842 475 H HN 0.389 nan 8.280 nan 0.000 0.533 476 S N -0.805 114.984 115.700 0.147 0.000 3.628 476 S HA -0.248 4.173 4.470 -0.082 0.000 0.373 476 S C -0.508 174.139 174.600 0.079 0.000 0.968 476 S CA 0.589 58.862 58.200 0.121 0.000 1.215 476 S CB -2.537 60.690 63.200 0.046 0.000 0.912 476 S HN 0.506 nan 8.310 nan 0.000 0.495 477 Y N 1.975 122.314 120.300 0.065 0.000 2.459 477 Y HA 0.257 4.756 4.550 -0.085 0.000 0.349 477 Y C 1.427 177.379 175.900 0.088 0.000 1.266 477 Y CA 0.471 58.609 58.100 0.064 0.000 1.483 477 Y CB 0.358 38.845 38.460 0.045 0.000 1.362 477 Y HN 0.498 nan 8.280 nan 0.000 0.628 478 S N 1.405 117.258 115.700 0.255 0.000 2.592 478 S HA 0.188 4.609 4.470 -0.082 0.000 0.271 478 S C -2.018 172.666 174.600 0.139 0.000 1.326 478 S CA -1.177 57.118 58.200 0.159 0.000 1.024 478 S CB 1.345 64.614 63.200 0.115 0.000 0.921 478 S HN 0.427 nan 8.310 nan 0.000 0.527 479 P HA 0.026 nan 4.420 nan 0.000 0.216 479 P C 1.706 179.046 177.300 0.068 0.000 1.150 479 P CA 1.543 64.691 63.100 0.080 0.000 0.837 479 P CB -0.464 31.274 31.700 0.063 0.000 0.786 480 G N 0.256 109.093 108.800 0.062 0.000 2.459 480 G HA2 -0.298 3.613 3.960 -0.082 0.000 0.217 480 G HA3 -0.298 3.613 3.960 -0.082 0.000 0.217 480 G C 1.680 176.612 174.900 0.053 0.000 1.183 480 G CA 1.035 46.163 45.100 0.047 0.000 0.776 480 G HN 0.258 nan 8.290 nan 0.000 0.552 481 E N 0.705 120.954 120.200 0.082 0.000 2.058 481 E HA -0.098 4.203 4.350 -0.082 0.000 0.194 481 E C 2.438 179.088 176.600 0.083 0.000 0.997 481 E CA 0.997 57.459 56.400 0.104 0.000 0.801 481 E CB -0.443 29.371 29.700 0.191 0.000 0.746 481 E HN 0.519 nan 8.360 nan 0.000 0.450 482 I N 0.504 121.125 120.570 0.085 0.000 2.226 482 I HA -0.296 3.825 4.170 -0.082 0.000 0.245 482 I C 2.089 178.229 176.117 0.039 0.000 1.100 482 I CA 1.572 62.905 61.300 0.055 0.000 1.374 482 I CB -0.401 37.642 38.000 0.071 0.000 1.057 482 I HN 0.213 nan 8.210 nan 0.000 0.413 483 N N 0.182 118.906 118.700 0.040 0.000 2.188 483 N HA -0.194 4.497 4.740 -0.082 0.000 0.184 483 N C 1.998 177.515 175.510 0.013 0.000 1.018 483 N CA 0.606 53.672 53.050 0.028 0.000 0.858 483 N CB -0.090 38.414 38.487 0.029 0.000 0.989 483 N HN 0.262 nan 8.380 nan 0.000 0.426 484 R N 1.202 121.706 120.500 0.007 0.000 2.081 484 R HA -0.080 4.210 4.340 -0.082 0.000 0.235 484 R C 1.839 178.112 176.300 -0.045 0.000 1.131 484 R CA 0.970 57.059 56.100 -0.019 0.000 0.960 484 R CB -0.209 30.077 30.300 -0.025 0.000 0.856 484 R HN 0.004 nan 8.270 nan 0.000 0.436 485 V N 1.304 121.198 119.914 -0.034 0.000 2.237 485 V HA -0.255 3.816 4.120 -0.082 0.000 0.245 485 V C 2.556 178.635 176.094 -0.025 0.000 1.046 485 V CA 2.035 64.304 62.300 -0.051 0.000 1.007 485 V CB -0.981 30.839 31.823 -0.006 0.000 0.638 485 V HN 0.582 nan 8.190 nan 0.000 0.445 486 A N -0.354 122.468 122.820 0.005 0.000 1.917 486 A HA -0.312 3.959 4.320 -0.082 0.000 0.219 486 A C 2.581 180.175 177.584 0.017 0.000 1.182 486 A CA 2.623 54.673 52.037 0.023 0.000 0.633 486 A CB -0.981 18.037 19.000 0.031 0.000 0.819 486 A HN 0.540 nan 8.150 nan 0.000 0.448 487 S N -1.298 114.406 115.700 0.006 0.000 2.370 487 S HA -0.235 4.186 4.470 -0.082 0.000 0.226 487 S C 2.096 176.697 174.600 0.002 0.000 1.033 487 S CA 1.763 59.967 58.200 0.006 0.000 1.011 487 S CB -1.032 62.166 63.200 -0.003 0.000 0.852 487 S HN 0.814 nan 8.310 nan 0.000 0.457 488 C N 1.298 120.584 119.300 -0.024 0.000 2.429 488 C HA 0.094 4.505 4.460 -0.082 0.000 0.277 488 C C 2.519 177.506 174.990 -0.005 0.000 1.262 488 C CA 0.847 59.843 59.018 -0.036 0.000 1.733 488 C CB -1.735 25.942 27.740 -0.107 0.000 2.010 488 C HN 0.698 nan 8.230 nan 0.000 0.483 489 L N 0.361 121.588 121.223 0.005 0.000 2.056 489 L HA -0.094 4.197 4.340 -0.082 0.000 0.207 489 L C 3.037 179.931 176.870 0.040 0.000 1.078 489 L CA 1.619 56.479 54.840 0.033 0.000 0.749 489 L CB -0.900 41.198 42.059 0.065 0.000 0.901 489 L HN 0.329 nan 8.230 nan 0.000 0.433 490 R N 0.469 120.998 120.500 0.049 0.000 2.083 490 R HA -0.207 4.084 4.340 -0.082 0.000 0.237 490 R C 2.380 178.756 176.300 0.126 0.000 1.137 490 R CA 1.604 57.748 56.100 0.073 0.000 0.951 490 R CB -0.315 30.021 30.300 0.060 0.000 0.851 490 R HN 0.298 nan 8.270 nan 0.000 0.434 491 K N 0.649 121.109 120.400 0.101 0.000 2.026 491 K HA -0.151 4.120 4.320 -0.082 0.000 0.208 491 K C 1.612 178.360 176.600 0.247 0.000 1.048 491 K CA 1.304 57.670 56.287 0.132 0.000 0.929 491 K CB 0.071 32.613 32.500 0.070 0.000 0.713 491 K HN 0.009 nan 8.250 nan 0.000 0.439 492 L N -0.295 121.020 121.223 0.153 0.000 2.509 492 L HA 0.200 4.491 4.340 -0.082 0.000 0.222 492 L C 1.081 177.892 176.870 -0.099 0.000 1.123 492 L CA 1.145 56.057 54.840 0.121 0.000 0.856 492 L CB 0.293 42.386 42.059 0.058 0.000 0.985 492 L HN 0.501 nan 8.230 nan 0.000 0.456 493 G N -0.211 108.443 108.800 -0.244 0.000 2.171 493 G HA2 -0.213 3.698 3.960 -0.082 0.000 0.238 493 G HA3 -0.213 3.698 3.960 -0.082 0.000 0.238 493 G C 0.078 174.834 174.900 -0.240 0.000 1.039 493 G CA 0.088 44.829 45.100 -0.598 0.000 0.759 493 G HN 0.089 nan 8.290 nan 0.000 0.501 494 V N 1.209 121.085 119.914 -0.063 0.000 2.546 494 V HA 0.420 4.490 4.120 -0.082 0.000 0.284 494 V C -1.168 174.989 176.094 0.106 0.000 1.050 494 V CA -1.429 60.911 62.300 0.066 0.000 0.981 494 V CB 1.373 33.275 31.823 0.132 0.000 0.990 494 V HN 0.202 nan 8.190 nan 0.000 0.474 495 P HA 0.141 nan 4.420 nan 0.000 0.267 495 P C -2.459 174.930 177.300 0.148 0.000 1.200 495 P CA -0.828 62.273 63.100 0.002 0.000 0.772 495 P CB -0.227 31.307 31.700 -0.276 0.000 0.855 496 P HA 0.093 nan 4.420 nan 0.000 0.273 496 P C 0.760 178.212 177.300 0.254 0.000 1.250 496 P CA -0.121 63.069 63.100 0.151 0.000 0.793 496 P CB 0.814 32.559 31.700 0.074 0.000 1.011 497 L N 0.235 121.619 121.223 0.269 0.000 2.141 497 L HA -0.146 4.145 4.340 -0.082 0.000 0.209 497 L C 2.881 179.927 176.870 0.292 0.000 1.094 497 L CA 1.394 56.437 54.840 0.339 0.000 0.763 497 L CB -0.839 41.337 42.059 0.196 0.000 0.908 497 L HN 0.424 nan 8.230 nan 0.000 0.437 498 R N -0.165 120.445 120.500 0.184 0.000 2.105 498 R HA -0.128 4.162 4.340 -0.082 0.000 0.239 498 R C 1.980 178.363 176.300 0.138 0.000 1.135 498 R CA 1.544 57.738 56.100 0.157 0.000 0.967 498 R CB -1.200 29.160 30.300 0.101 0.000 0.861 498 R HN 0.146 nan 8.270 nan 0.000 0.442 499 V N 0.562 120.498 119.914 0.036 0.000 2.307 499 V HA -0.187 3.883 4.120 -0.082 0.000 0.245 499 V C 2.069 178.118 176.094 -0.075 0.000 1.045 499 V CA 1.834 64.064 62.300 -0.116 0.000 1.024 499 V CB -0.720 30.906 31.823 -0.328 0.000 0.651 499 V HN 0.382 nan 8.190 nan 0.000 0.449 500 W N -0.034 121.362 121.300 0.161 0.000 2.338 500 W HA -0.154 4.459 4.660 -0.078 0.000 0.304 500 W C 2.780 179.512 176.519 0.354 0.000 1.212 500 W CA 1.489 58.974 57.345 0.234 0.000 1.264 500 W CB -0.305 29.281 29.460 0.210 0.000 1.142 500 W HN 0.024 nan 8.180 nan 0.000 0.512 501 R N -0.077 120.764 120.500 0.569 0.000 2.081 501 R HA -0.216 4.074 4.340 -0.082 0.000 0.235 501 R C 1.950 178.382 176.300 0.220 0.000 1.131 501 R CA 2.206 58.596 56.100 0.484 0.000 0.960 501 R CB -0.893 29.651 30.300 0.407 0.000 0.856 501 R HN 0.318 nan 8.270 nan 0.000 0.436 502 H N 0.145 119.278 119.070 0.105 0.000 2.290 502 H HA -0.079 4.427 4.556 -0.082 0.000 0.298 502 H C 2.230 177.550 175.328 -0.014 0.000 1.087 502 H CA 2.414 58.470 56.048 0.014 0.000 1.291 502 H CB 0.141 29.892 29.762 -0.018 0.000 1.369 502 H HN 0.139 nan 8.280 nan 0.000 0.492 503 R N -0.162 120.461 120.500 0.205 0.000 2.120 503 R HA -0.064 4.227 4.340 -0.082 0.000 0.234 503 R C 2.542 178.864 176.300 0.037 0.000 1.123 503 R CA 0.815 56.986 56.100 0.118 0.000 0.975 503 R CB -0.215 30.145 30.300 0.100 0.000 0.866 503 R HN 0.370 nan 8.270 nan 0.000 0.446 504 A N 1.360 124.227 122.820 0.077 0.000 1.933 504 A HA -0.169 4.102 4.320 -0.082 0.000 0.218 504 A C 2.071 179.425 177.584 -0.383 0.000 1.175 504 A CA 1.130 53.080 52.037 -0.144 0.000 0.628 504 A CB -0.318 18.663 19.000 -0.033 0.000 0.814 504 A HN 0.213 nan 8.150 nan 0.000 0.444 505 R N -0.666 119.665 120.500 -0.281 0.000 2.070 505 R HA -0.119 4.172 4.340 -0.082 0.000 0.233 505 R C 2.704 178.853 176.300 -0.252 0.000 1.137 505 R CA 1.554 57.482 56.100 -0.286 0.000 0.945 505 R CB -0.533 29.605 30.300 -0.270 0.000 0.845 505 R HN 0.576 nan 8.270 nan 0.000 0.430 506 S N 0.404 115.982 115.700 -0.203 0.000 2.359 506 S HA -0.157 4.264 4.470 -0.082 0.000 0.223 506 S C 2.082 176.573 174.600 -0.181 0.000 1.039 506 S CA 1.791 59.901 58.200 -0.150 0.000 1.042 506 S CB -0.305 62.847 63.200 -0.080 0.000 0.915 506 S HN 0.147 nan 8.310 nan 0.000 0.439 507 V N 2.631 122.398 119.914 -0.245 0.000 2.332 507 V HA -0.181 3.890 4.120 -0.082 0.000 0.248 507 V C 2.768 178.618 176.094 -0.407 0.000 1.055 507 V CA 2.368 64.477 62.300 -0.319 0.000 1.038 507 V CB -0.921 30.625 31.823 -0.462 0.000 0.651 507 V HN 0.535 nan 8.190 nan 0.000 0.450 508 R N 0.264 120.440 120.500 -0.541 0.000 2.073 508 R HA -0.163 4.127 4.340 -0.082 0.000 0.234 508 R C 2.315 178.503 176.300 -0.187 0.000 1.134 508 R CA 1.731 57.608 56.100 -0.370 0.000 0.952 508 R CB -0.462 29.637 30.300 -0.335 0.000 0.850 508 R HN 0.472 nan 8.270 nan 0.000 0.433 509 A N 1.041 123.757 122.820 -0.175 0.000 1.877 509 A HA -0.178 4.093 4.320 -0.082 0.000 0.216 509 A C 2.224 179.759 177.584 -0.082 0.000 1.186 509 A CA 1.569 53.537 52.037 -0.115 0.000 0.620 509 A CB -0.464 18.469 19.000 -0.112 0.000 0.822 509 A HN 0.336 nan 8.150 nan 0.000 0.443 510 R N -0.551 119.898 120.500 -0.085 0.000 2.083 510 R HA -0.056 4.235 4.340 -0.082 0.000 0.237 510 R C 2.100 178.388 176.300 -0.019 0.000 1.137 510 R CA 1.610 57.683 56.100 -0.045 0.000 0.951 510 R CB -0.544 29.734 30.300 -0.037 0.000 0.851 510 R HN 0.558 nan 8.270 nan 0.000 0.434 511 L N 0.027 121.235 121.223 -0.025 0.000 2.017 511 L HA -0.196 4.094 4.340 -0.082 0.000 0.208 511 L C 2.210 179.090 176.870 0.016 0.000 1.073 511 L CA 1.206 56.060 54.840 0.023 0.000 0.745 511 L CB -0.395 41.684 42.059 0.035 0.000 0.894 511 L HN 0.221 nan 8.230 nan 0.000 0.432 512 L N -1.057 120.158 121.223 -0.013 0.000 2.083 512 L HA -0.205 4.086 4.340 -0.082 0.000 0.209 512 L C 2.495 179.361 176.870 -0.007 0.000 1.083 512 L CA 0.998 55.831 54.840 -0.012 0.000 0.752 512 L CB -0.439 41.599 42.059 -0.034 0.000 0.899 512 L HN 0.144 nan 8.230 nan 0.000 0.433 513 S N -0.870 114.823 115.700 -0.012 0.000 2.547 513 S HA -0.092 4.329 4.470 -0.082 0.000 0.235 513 S C 1.731 176.335 174.600 0.006 0.000 0.980 513 S CA 0.621 58.817 58.200 -0.007 0.000 0.941 513 S CB -0.065 63.126 63.200 -0.014 0.000 0.763 513 S HN 0.421 nan 8.310 nan 0.000 0.532 514 Q N 0.363 120.174 119.800 0.018 0.000 2.408 514 Q HA 0.240 4.531 4.340 -0.082 0.000 0.205 514 Q C 1.282 177.300 176.000 0.029 0.000 0.919 514 Q CA 0.403 56.224 55.803 0.030 0.000 0.932 514 Q CB -0.056 28.711 28.738 0.049 0.000 1.058 514 Q HN 0.502 nan 8.270 nan 0.000 0.517 515 G N 0.383 109.197 108.800 0.024 0.000 2.888 515 G HA2 -0.070 3.841 3.960 -0.082 0.000 0.441 515 G HA3 -0.070 3.841 3.960 -0.082 0.000 0.441 515 G C 0.458 175.378 174.900 0.034 0.000 1.461 515 G CA 0.039 45.153 45.100 0.024 0.000 0.897 515 G HN 0.693 nan 8.290 nan 0.000 0.547 516 G N -0.502 108.316 108.800 0.030 0.000 2.547 516 G HA2 -0.227 3.684 3.960 -0.082 0.000 0.271 516 G HA3 -0.227 3.684 3.960 -0.082 0.000 0.271 516 G C 1.210 176.135 174.900 0.041 0.000 1.209 516 G CA 1.211 46.331 45.100 0.033 0.000 0.959 516 G HN 1.460 nan 8.290 nan 0.000 0.563 517 R N 0.289 120.816 120.500 0.046 0.000 2.105 517 R HA -0.015 4.275 4.340 -0.082 0.000 0.239 517 R C 3.219 179.567 176.300 0.081 0.000 1.135 517 R CA 2.126 58.260 56.100 0.055 0.000 0.967 517 R CB -0.660 29.677 30.300 0.061 0.000 0.861 517 R HN 0.737 nan 8.270 nan 0.000 0.442 518 A N 1.311 124.188 122.820 0.094 0.000 1.902 518 A HA -0.132 4.138 4.320 -0.082 0.000 0.217 518 A C 2.387 180.023 177.584 0.088 0.000 1.181 518 A CA 1.761 53.870 52.037 0.120 0.000 0.623 518 A CB -0.588 18.481 19.000 0.115 0.000 0.818 518 A HN 0.403 nan 8.150 nan 0.000 0.443 519 A N -1.034 121.823 122.820 0.061 0.000 1.930 519 A HA -0.053 4.218 4.320 -0.082 0.000 0.217 519 A C 2.261 179.878 177.584 0.054 0.000 1.175 519 A CA 2.176 54.239 52.037 0.043 0.000 0.627 519 A CB -1.199 17.819 19.000 0.029 0.000 0.815 519 A HN 0.444 nan 8.150 nan 0.000 0.443 520 T N -0.705 113.890 114.554 0.068 0.000 2.788 520 T HA -0.190 4.111 4.350 -0.082 0.000 0.268 520 T C 1.881 176.637 174.700 0.092 0.000 1.044 520 T CA 1.544 63.706 62.100 0.103 0.000 1.139 520 T CB -0.704 68.185 68.868 0.035 0.000 0.867 520 T HN 0.581 nan 8.240 nan 0.000 0.454 521 C N 1.424 120.751 119.300 0.045 0.000 2.429 521 C HA 0.049 4.460 4.460 -0.082 0.000 0.277 521 C C 3.128 178.120 174.990 0.003 0.000 1.262 521 C CA 0.449 59.451 59.018 -0.026 0.000 1.733 521 C CB -1.544 26.174 27.740 -0.037 0.000 2.010 521 C HN 0.726 nan 8.230 nan 0.000 0.483 522 G N 0.176 109.016 108.800 0.067 0.000 2.421 522 G HA2 -0.264 3.647 3.960 -0.082 0.000 0.216 522 G HA3 -0.264 3.647 3.960 -0.082 0.000 0.216 522 G C 1.621 176.550 174.900 0.048 0.000 1.171 522 G CA 1.145 46.308 45.100 0.105 0.000 0.775 522 G HN 0.629 nan 8.290 nan 0.000 0.543 523 K N -0.789 119.609 120.400 -0.005 0.000 1.991 523 K HA -0.127 4.143 4.320 -0.082 0.000 0.212 523 K C 2.277 178.725 176.600 -0.252 0.000 1.049 523 K CA 1.500 57.713 56.287 -0.123 0.000 0.932 523 K CB -0.314 32.113 32.500 -0.122 0.000 0.717 523 K HN 0.385 nan 8.250 nan 0.000 0.441 524 Y N 0.743 120.864 120.300 -0.298 0.000 2.206 524 Y HA -0.024 4.480 4.550 -0.075 0.000 0.292 524 Y C 2.065 177.693 175.900 -0.453 0.000 1.123 524 Y CA 0.890 58.637 58.100 -0.589 0.000 1.142 524 Y CB -0.162 37.650 38.460 -1.080 0.000 1.006 524 Y HN -0.010 nan 8.280 nan 0.000 0.518 525 L N -1.770 119.322 121.223 -0.218 0.000 2.201 525 L HA -0.154 4.137 4.340 -0.082 0.000 0.212 525 L C 0.664 177.291 176.870 -0.406 0.000 1.105 525 L CA 1.389 56.036 54.840 -0.321 0.000 0.775 525 L CB -0.349 41.292 42.059 -0.698 0.000 0.913 525 L HN 0.198 nan 8.230 nan 0.000 0.440 526 F N -1.996 117.917 119.950 -0.062 0.000 2.735 526 F HA 0.190 4.673 4.527 -0.074 0.000 0.308 526 F C 1.672 177.173 175.800 -0.500 0.000 1.112 526 F CA -0.375 57.397 58.000 -0.380 0.000 1.235 526 F CB -0.641 38.133 39.000 -0.377 0.000 1.027 526 F HN -0.018 nan 8.300 nan 0.000 0.528 527 N N 1.222 119.854 118.700 -0.112 0.000 2.205 527 N HA -0.193 4.498 4.740 -0.082 0.000 0.186 527 N C 1.986 177.469 175.510 -0.044 0.000 1.015 527 N CA 1.730 54.724 53.050 -0.094 0.000 0.862 527 N CB -0.126 38.322 38.487 -0.066 0.000 0.986 527 N HN 0.596 nan 8.380 nan 0.000 0.429 528 W N 0.451 121.797 121.300 0.075 0.000 2.387 528 W HA -0.013 4.596 4.660 -0.086 0.000 0.272 528 W C 1.412 177.987 176.519 0.095 0.000 1.224 528 W CA 0.693 58.092 57.345 0.089 0.000 1.210 528 W CB -0.673 28.854 29.460 0.112 0.000 1.125 528 W HN -0.020 nan 8.180 nan 0.000 0.572 529 A N 1.312 123.744 122.820 -0.646 0.000 2.208 529 A HA 0.249 4.520 4.320 -0.082 0.000 0.209 529 A C 0.875 178.315 177.584 -0.240 0.000 1.161 529 A CA 1.006 52.676 52.037 -0.612 0.000 0.782 529 A CB -0.747 17.598 19.000 -1.092 0.000 0.816 529 A HN 0.166 nan 8.150 nan 0.000 0.477 530 V N -4.067 115.745 119.914 -0.170 0.000 2.715 530 V HA 0.491 4.562 4.120 -0.082 0.000 0.310 530 V C 0.505 176.568 176.094 -0.052 0.000 1.054 530 V CA -0.854 61.381 62.300 -0.109 0.000 0.928 530 V CB 1.698 33.446 31.823 -0.125 0.000 1.007 530 V HN 0.219 nan 8.190 nan 0.000 0.437 531 K N 1.092 121.468 120.400 -0.040 0.000 2.186 531 K HA 0.052 4.323 4.320 -0.082 0.000 0.202 531 K C 1.026 177.604 176.600 -0.036 0.000 1.052 531 K CA 1.278 57.549 56.287 -0.026 0.000 0.965 531 K CB 0.082 32.570 32.500 -0.020 0.000 0.746 531 K HN 0.933 nan 8.250 nan 0.000 0.457 532 T N 0.724 115.251 114.554 -0.046 0.000 2.875 532 T HA 0.271 4.572 4.350 -0.082 0.000 0.307 532 T C -0.385 174.280 174.700 -0.057 0.000 1.013 532 T CA -0.759 61.312 62.100 -0.047 0.000 0.970 532 T CB 0.492 69.332 68.868 -0.046 0.000 0.986 532 T HN -0.200 nan 8.240 nan 0.000 0.536 533 K N 3.060 123.428 120.400 -0.053 0.000 2.218 533 K HA 0.519 4.790 4.320 -0.082 0.000 0.276 533 K C -0.167 176.388 176.600 -0.075 0.000 1.022 533 K CA -0.691 55.558 56.287 -0.062 0.000 0.946 533 K CB 0.599 33.071 32.500 -0.047 0.000 1.000 533 K HN 0.431 nan 8.250 nan 0.000 0.468 534 L N 2.899 124.060 121.223 -0.103 0.000 2.395 534 L HA 0.235 4.526 4.340 -0.082 0.000 0.269 534 L C -0.041 176.750 176.870 -0.131 0.000 1.133 534 L CA -0.162 54.605 54.840 -0.122 0.000 0.812 534 L CB 0.647 42.607 42.059 -0.164 0.000 1.125 534 L HN 0.542 nan 8.230 nan 0.000 0.452 535 K N 1.968 122.302 120.400 -0.110 0.000 2.339 535 K HA 0.439 4.709 4.320 -0.082 0.000 0.286 535 K C -1.064 175.447 176.600 -0.149 0.000 1.050 535 K CA -0.455 55.776 56.287 -0.093 0.000 0.956 535 K CB 0.462 32.933 32.500 -0.049 0.000 0.990 535 K HN 0.125 nan 8.250 nan 0.000 0.475 536 L N 4.226 125.362 121.223 -0.145 0.000 2.264 536 L HA 0.277 4.568 4.340 -0.082 0.000 0.287 536 L C -0.025 176.881 176.870 0.059 0.000 1.039 536 L CA 0.043 54.759 54.840 -0.207 0.000 0.829 536 L CB 0.759 42.679 42.059 -0.232 0.000 1.211 536 L HN 0.985 nan 8.230 nan 0.000 0.427 537 T N 1.567 116.215 114.554 0.156 0.000 2.952 537 T HA 0.717 5.018 4.350 -0.082 0.000 0.286 537 T C -2.657 172.173 174.700 0.216 0.000 1.024 537 T CA -2.389 59.806 62.100 0.160 0.000 1.029 537 T CB 1.400 70.330 68.868 0.103 0.000 1.094 537 T HN 0.200 nan 8.240 nan 0.000 0.515 538 P HA 0.196 nan 4.420 nan 0.000 0.262 538 P C -0.526 176.800 177.300 0.044 0.000 1.182 538 P CA -0.048 63.106 63.100 0.090 0.000 0.761 538 P CB 0.027 31.761 31.700 0.057 0.000 0.795 539 I N 6.571 127.124 120.570 -0.028 0.000 2.379 539 I HA 0.090 4.211 4.170 -0.082 0.000 0.290 539 I C -1.156 174.926 176.117 -0.059 0.000 1.063 539 I CA -1.818 59.420 61.300 -0.102 0.000 1.351 539 I CB 0.986 38.828 38.000 -0.264 0.000 1.410 539 I HN 0.303 nan 8.210 nan 0.000 0.505 540 P HA -0.266 nan 4.420 nan 0.000 0.216 540 P C 1.503 178.779 177.300 -0.040 0.000 1.157 540 P CA 1.428 64.511 63.100 -0.028 0.000 0.880 540 P CB 0.212 31.901 31.700 -0.018 0.000 0.791 541 A N -0.352 122.437 122.820 -0.051 0.000 2.024 541 A HA -0.151 4.120 4.320 -0.082 0.000 0.220 541 A C 2.287 179.831 177.584 -0.067 0.000 1.164 541 A CA 1.995 53.999 52.037 -0.055 0.000 0.643 541 A CB -1.502 17.465 19.000 -0.056 0.000 0.806 541 A HN 0.220 nan 8.150 nan 0.000 0.451 542 A N 0.493 123.269 122.820 -0.073 0.000 1.908 542 A HA -0.138 4.133 4.320 -0.082 0.000 0.218 542 A C 2.504 180.044 177.584 -0.073 0.000 1.181 542 A CA 2.357 54.349 52.037 -0.076 0.000 0.627 542 A CB -1.076 17.887 19.000 -0.061 0.000 0.818 542 A HN 1.136 nan 8.150 nan 0.000 0.445 543 S N -0.063 115.605 115.700 -0.054 0.000 2.442 543 S HA -0.156 4.265 4.470 -0.082 0.000 0.236 543 S C 1.682 176.251 174.600 -0.052 0.000 1.007 543 S CA 1.239 59.411 58.200 -0.046 0.000 0.965 543 S CB -0.389 62.793 63.200 -0.030 0.000 0.773 543 S HN 0.682 nan 8.310 nan 0.000 0.504 544 R N -0.022 120.444 120.500 -0.057 0.000 2.334 544 R HA 0.408 4.699 4.340 -0.082 0.000 0.212 544 R C 0.145 176.400 176.300 -0.074 0.000 0.897 544 R CA -0.259 55.809 56.100 -0.055 0.000 1.056 544 R CB -0.143 30.132 30.300 -0.042 0.000 1.046 544 R HN 0.351 nan 8.270 nan 0.000 0.513 545 L N 3.122 124.284 121.223 -0.101 0.000 2.559 545 L HA -0.027 4.264 4.340 -0.082 0.000 0.274 545 L C 0.084 176.856 176.870 -0.164 0.000 1.205 545 L CA 0.147 54.901 54.840 -0.144 0.000 0.907 545 L CB 0.318 42.255 42.059 -0.202 0.000 1.153 545 L HN -0.019 nan 8.230 nan 0.000 0.490 546 D N 4.856 125.168 120.400 -0.147 0.000 2.422 546 D HA 0.111 4.702 4.640 -0.082 0.000 0.227 546 D C 0.174 176.339 176.300 -0.226 0.000 1.190 546 D CA -0.235 53.685 54.000 -0.134 0.000 0.905 546 D CB 1.002 41.760 40.800 -0.069 0.000 1.034 546 D HN 0.225 nan 8.370 nan 0.000 0.507 547 L N 2.951 123.994 121.223 -0.300 0.000 2.872 547 L HA 0.117 4.408 4.340 -0.082 0.000 0.245 547 L C 0.783 177.569 176.870 -0.140 0.000 1.211 547 L CA -0.123 54.395 54.840 -0.536 0.000 1.013 547 L CB -0.710 40.949 42.059 -0.666 0.000 1.326 547 L HN 0.267 nan 8.230 nan 0.000 0.525 548 S N -1.239 114.439 115.700 -0.036 0.000 2.568 548 S HA 0.434 4.855 4.470 -0.082 0.000 0.282 548 S C 1.488 176.140 174.600 0.087 0.000 1.338 548 S CA 0.187 58.406 58.200 0.031 0.000 1.045 548 S CB 0.997 64.197 63.200 -0.001 0.000 0.873 548 S HN 0.625 nan 8.310 nan 0.000 0.516 549 G N 0.952 109.779 108.800 0.044 0.000 2.245 549 G HA2 -0.256 3.655 3.960 -0.082 0.000 0.264 549 G HA3 -0.256 3.655 3.960 -0.082 0.000 0.264 549 G C -0.243 174.763 174.900 0.177 0.000 0.985 549 G CA 0.266 45.313 45.100 -0.088 0.000 0.625 549 G HN 0.736 nan 8.290 nan 0.000 0.536 550 W N 0.609 121.830 121.300 -0.131 0.000 2.316 550 W HA 0.679 5.315 4.660 -0.041 0.000 0.311 550 W C 0.592 176.953 176.519 -0.262 0.000 1.217 550 W CA -0.374 56.694 57.345 -0.461 0.000 1.199 550 W CB -0.409 28.575 29.460 -0.795 0.000 1.202 550 W HN 0.363 nan 8.180 nan 0.000 0.528 551 F N 1.560 121.685 119.950 0.291 0.000 2.983 551 F HA -0.263 4.200 4.527 -0.108 0.000 0.288 551 F C 0.468 176.409 175.800 0.236 0.000 0.980 551 F CA 0.127 58.301 58.000 0.290 0.000 0.965 551 F CB -1.910 37.217 39.000 0.212 0.000 0.967 551 F HN 0.172 nan 8.300 nan 0.000 0.800 552 V N -1.695 118.434 119.914 0.359 0.000 2.948 552 V HA 0.710 4.780 4.120 -0.082 0.000 0.234 552 V C 1.256 177.506 176.094 0.260 0.000 1.205 552 V CA 0.966 63.423 62.300 0.261 0.000 1.234 552 V CB 0.748 32.706 31.823 0.227 0.000 1.020 552 V HN 0.688 nan 8.190 nan 0.000 0.491 553 A N -0.767 122.172 122.820 0.198 0.000 2.567 553 A HA 0.811 5.082 4.320 -0.082 0.000 0.289 553 A C -0.293 176.992 177.584 -0.498 0.000 1.177 553 A CA 0.060 52.067 52.037 -0.051 0.000 0.694 553 A CB 1.062 19.873 19.000 -0.314 0.000 1.292 553 A HN 0.428 nan 8.150 nan 0.000 0.425 554 G N -1.460 106.736 108.800 -1.008 0.000 2.389 554 G HA2 0.557 4.468 3.960 -0.082 0.000 0.328 554 G HA3 0.557 4.468 3.960 -0.082 0.000 0.328 554 G C -1.150 173.087 174.900 -1.107 0.000 1.133 554 G CA -0.139 44.034 45.100 -1.546 0.000 0.891 554 G HN 0.571 nan 8.290 nan 0.000 0.485 555 Y N 0.960 121.040 120.300 -0.367 0.000 2.658 555 Y HA 0.315 4.813 4.550 -0.087 0.000 0.273 555 Y C 1.095 176.905 175.900 -0.150 0.000 0.992 555 Y CA -0.818 57.160 58.100 -0.203 0.000 1.105 555 Y CB 0.673 39.027 38.460 -0.176 0.000 1.188 555 Y HN 0.505 nan 8.280 nan 0.000 0.616 556 S N 0.779 116.444 115.700 -0.058 0.000 2.525 556 S HA 0.360 4.781 4.470 -0.082 0.000 0.285 556 S C 1.434 176.051 174.600 0.029 0.000 1.283 556 S CA 1.231 59.429 58.200 -0.003 0.000 1.072 556 S CB 0.227 63.433 63.200 0.011 0.000 0.867 556 S HN 1.121 nan 8.310 nan 0.000 0.492 557 G N 3.571 112.389 108.800 0.031 0.000 2.184 557 G HA2 -0.241 3.670 3.960 -0.082 0.000 0.264 557 G HA3 -0.241 3.670 3.960 -0.082 0.000 0.264 557 G C 0.891 175.818 174.900 0.045 0.000 0.975 557 G CA 0.461 45.587 45.100 0.042 0.000 0.642 557 G HN 1.353 nan 8.290 nan 0.000 0.536 558 G N -0.227 108.600 108.800 0.046 0.000 2.813 558 G HA2 0.343 4.254 3.960 -0.082 0.000 0.209 558 G HA3 0.343 4.254 3.960 -0.082 0.000 0.209 558 G C 0.569 175.477 174.900 0.013 0.000 1.150 558 G CA 1.172 46.314 45.100 0.070 0.000 0.785 558 G HN 1.262 nan 8.290 nan 0.000 0.535 559 D N -0.678 119.697 120.400 -0.041 0.000 2.716 559 D HA -0.155 4.436 4.640 -0.082 0.000 0.239 559 D C -0.175 176.047 176.300 -0.130 0.000 1.125 559 D CA 0.307 54.258 54.000 -0.081 0.000 0.681 559 D CB -1.219 39.551 40.800 -0.050 0.000 1.070 559 D HN 0.116 nan 8.370 nan 0.000 0.432 560 I N 1.221 121.666 120.570 -0.209 0.000 2.377 560 I HA 0.366 4.487 4.170 -0.082 0.000 0.293 560 I C -0.093 175.793 176.117 -0.386 0.000 0.987 560 I CA -0.751 60.320 61.300 -0.382 0.000 1.185 560 I CB 1.210 38.786 38.000 -0.706 0.000 1.341 560 I HN 0.089 nan 8.210 nan 0.000 0.455 561 Y N 6.016 126.017 120.300 -0.498 0.000 2.338 561 Y HA 0.477 4.981 4.550 -0.076 0.000 0.333 561 Y C -0.630 175.044 175.900 -0.377 0.000 0.968 561 Y CA -0.376 57.464 58.100 -0.433 0.000 1.123 561 Y CB 1.123 39.418 38.460 -0.274 0.000 1.165 561 Y HN 0.623 nan 8.280 nan 0.000 0.452 562 H N 0.000 118.493 119.070 -0.962 0.000 2.539 562 H HA 0.000 4.507 4.556 -0.082 0.000 0.296 562 H CA 0.000 55.609 56.048 -0.732 0.000 1.023 562 H CB 0.000 29.266 29.762 -0.826 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496