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 1fzi_1_D DATA FIRST_RESID 6 DATA SEQUENCE ERRRGLTDPE MAAVILKALP EAPLDGNNKM GYFVTPRWKR LTEYEALTVY DATA SEQUENCE AQPNADWIAG GLDWGDWTQK FHGGRPSWGN ETTELRTVDW FKHRDPLRRW DATA SEQUENCE HAPYVKDKAE EWRYTDRFLQ GYSADGQIRA MNPTWRDEFI NRYWGAFLFN DATA SEQUENCE EYGLFNAHSQ GAREALSDVT RVSLAFWGFD KIDIAQMIQL ERGFLAKIVP DATA SEQUENCE GFDESTAVPK AEWTNGEVYK SARLAVEGLW QEVFDWNESA FSVHAVYDAL DATA SEQUENCE FGQFVRREFF QRLAPRFGDN LTPFFINQAQ TYFQIAKQGV QDLYYNCLGD DATA SEQUENCE DPEFSDYNRT VMRNWTGKWL EPTIAALRDF MGLFAKLPAG TTDKEEITAS DATA SEQUENCE LYRVVDDWIE DYASRIDFKA DRDQIVKAVL AGLK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.005 0.000 1.382 6 E CA 0.000 56.403 56.400 0.004 0.000 0.976 6 E CB 0.000 29.703 29.700 0.004 0.000 0.812 7 R N 1.945 122.448 120.500 0.005 0.000 2.491 7 R HA 0.278 4.617 4.340 -0.001 0.000 0.283 7 R C -0.643 175.660 176.300 0.005 0.000 1.072 7 R CA -0.174 55.929 56.100 0.005 0.000 1.048 7 R CB 0.733 31.037 30.300 0.006 0.000 0.983 7 R HN 0.502 nan 8.270 nan 0.000 0.450 8 R N 3.655 124.158 120.500 0.005 0.000 2.338 8 R HA 0.308 4.648 4.340 -0.001 0.000 0.317 8 R C -0.453 175.850 176.300 0.005 0.000 0.968 8 R CA -0.671 55.432 56.100 0.005 0.000 0.849 8 R CB 1.692 31.995 30.300 0.005 0.000 1.128 8 R HN 0.514 nan 8.270 nan 0.000 0.448 9 R N 1.193 121.696 120.500 0.006 0.000 2.368 9 R HA 0.177 4.516 4.340 -0.001 0.000 0.302 9 R C 1.158 177.462 176.300 0.006 0.000 1.002 9 R CA -0.377 55.727 56.100 0.006 0.000 0.929 9 R CB 1.453 31.757 30.300 0.007 0.000 1.073 9 R HN 0.855 nan 8.270 nan 0.000 0.464 10 G N 2.575 111.379 108.800 0.006 0.000 2.470 10 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.220 10 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.220 10 G C 1.089 175.992 174.900 0.006 0.000 1.121 10 G CA 0.165 45.269 45.100 0.006 0.000 0.766 10 G HN 0.479 nan 8.290 nan 0.000 0.553 11 L N 1.015 122.242 121.223 0.007 0.000 2.270 11 L HA 0.050 4.389 4.340 -0.001 0.000 0.210 11 L C 2.530 179.404 176.870 0.007 0.000 1.104 11 L CA 2.029 56.873 54.840 0.007 0.000 0.804 11 L CB -0.157 41.907 42.059 0.008 0.000 0.937 11 L HN 0.455 nan 8.230 nan 0.000 0.450 12 T N -5.629 108.929 114.554 0.007 0.000 2.959 12 T HA 0.044 4.394 4.350 -0.001 0.000 0.254 12 T C 0.440 175.143 174.700 0.006 0.000 1.003 12 T CA -0.361 61.742 62.100 0.006 0.000 0.950 12 T CB 0.069 68.941 68.868 0.007 0.000 1.090 12 T HN 0.115 nan 8.240 nan 0.000 0.503 13 D N 2.976 123.379 120.400 0.005 0.000 2.343 13 D HA 0.300 4.939 4.640 -0.001 0.000 0.255 13 D C -1.519 174.784 176.300 0.004 0.000 1.187 13 D CA -2.060 51.943 54.000 0.005 0.000 0.875 13 D CB 1.572 42.374 40.800 0.005 0.000 1.136 13 D HN -0.042 nan 8.370 nan 0.000 0.469 14 P HA -0.212 nan 4.420 nan 0.000 0.215 14 P C 0.990 178.292 177.300 0.004 0.000 1.157 14 P CA 1.011 64.113 63.100 0.004 0.000 0.874 14 P CB 0.168 31.870 31.700 0.004 0.000 0.790 15 E N -0.731 119.471 120.200 0.004 0.000 2.017 15 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 15 E C 1.897 178.499 176.600 0.004 0.000 0.997 15 E CA 1.465 57.867 56.400 0.003 0.000 0.804 15 E CB -0.449 29.253 29.700 0.003 0.000 0.757 15 E HN 0.118 nan 8.360 nan 0.000 0.448 16 M N 0.365 119.967 119.600 0.004 0.000 2.132 16 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 16 M C 2.429 178.731 176.300 0.004 0.000 1.065 16 M CA 1.575 56.878 55.300 0.004 0.000 1.122 16 M CB -0.139 32.464 32.600 0.004 0.000 1.365 16 M HN 0.199 nan 8.290 nan 0.000 0.411 17 A N 0.456 123.279 122.820 0.004 0.000 1.902 17 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 17 A C 2.399 179.986 177.584 0.004 0.000 1.181 17 A CA 1.916 53.955 52.037 0.005 0.000 0.623 17 A CB -1.029 17.974 19.000 0.005 0.000 0.818 17 A HN 0.486 nan 8.150 nan 0.000 0.443 18 A N -0.581 122.242 122.820 0.004 0.000 1.908 18 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 18 A C 2.233 179.819 177.584 0.003 0.000 1.181 18 A CA 1.853 53.892 52.037 0.003 0.000 0.627 18 A CB -0.921 18.081 19.000 0.003 0.000 0.818 18 A HN 0.395 nan 8.150 nan 0.000 0.445 19 V N 0.083 119.999 119.914 0.003 0.000 2.343 19 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 19 V C 2.415 178.511 176.094 0.003 0.000 1.051 19 V CA 1.985 64.287 62.300 0.003 0.000 1.036 19 V CB -0.642 31.183 31.823 0.003 0.000 0.654 19 V HN 0.571 nan 8.190 nan 0.000 0.451 20 I N -0.768 119.804 120.570 0.004 0.000 2.113 20 I HA -0.244 3.925 4.170 -0.001 0.000 0.238 20 I C 2.359 178.479 176.117 0.004 0.000 1.070 20 I CA 1.304 62.606 61.300 0.004 0.000 1.332 20 I CB -0.413 37.589 38.000 0.005 0.000 1.044 20 I HN 0.241 nan 8.210 nan 0.000 0.402 21 L N 0.981 122.206 121.223 0.004 0.000 2.043 21 L HA -0.274 4.066 4.340 -0.001 0.000 0.212 21 L C 2.448 179.320 176.870 0.003 0.000 1.075 21 L CA 1.779 56.621 54.840 0.003 0.000 0.752 21 L CB -1.176 40.885 42.059 0.003 0.000 0.891 21 L HN 0.262 nan 8.230 nan 0.000 0.432 22 K N -0.296 120.106 120.400 0.003 0.000 2.147 22 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 22 K C 1.808 178.409 176.600 0.002 0.000 1.049 22 K CA 1.447 57.735 56.287 0.002 0.000 0.936 22 K CB 0.063 32.564 32.500 0.002 0.000 0.722 22 K HN 0.305 nan 8.250 nan 0.000 0.446 23 A N 1.303 124.124 122.820 0.002 0.000 2.072 23 A HA 0.148 4.468 4.320 -0.001 0.000 0.216 23 A C 1.062 178.647 177.584 0.002 0.000 1.156 23 A CA -0.059 51.979 52.037 0.002 0.000 0.701 23 A CB -0.145 18.857 19.000 0.003 0.000 0.816 23 A HN 0.222 nan 8.150 nan 0.000 0.458 24 L N 1.632 122.856 121.223 0.002 0.000 2.483 24 L HA 0.143 4.482 4.340 -0.001 0.000 0.276 24 L C -1.441 175.430 176.870 0.001 0.000 1.213 24 L CA -1.390 53.452 54.840 0.002 0.000 0.843 24 L CB -0.023 42.038 42.059 0.002 0.000 1.107 24 L HN 0.274 nan 8.230 nan 0.000 0.487 25 P HA 0.053 nan 4.420 nan 0.000 0.279 25 P C 0.096 177.396 177.300 -0.000 0.000 1.282 25 P CA -0.474 62.626 63.100 -0.000 0.000 0.788 25 P CB 0.832 32.531 31.700 -0.001 0.000 1.139 26 E N -0.494 119.705 120.200 -0.001 0.000 2.158 26 E HA 0.104 4.453 4.350 -0.001 0.000 0.191 26 E C 0.300 176.899 176.600 -0.001 0.000 0.982 26 E CA 0.450 56.850 56.400 -0.001 0.000 0.823 26 E CB 0.011 29.710 29.700 -0.001 0.000 0.766 26 E HN 0.568 nan 8.360 nan 0.000 0.468 27 A N 0.297 123.116 122.820 -0.002 0.000 2.593 27 A HA 0.581 4.900 4.320 -0.001 0.000 0.290 27 A C -2.705 174.876 177.584 -0.004 0.000 1.126 27 A CA -1.457 50.578 52.037 -0.003 0.000 0.695 27 A CB 0.785 19.783 19.000 -0.004 0.000 1.290 27 A HN -0.027 nan 8.150 nan 0.000 0.414 28 P HA 0.205 nan 4.420 nan 0.000 0.267 28 P C 0.285 177.580 177.300 -0.009 0.000 1.200 28 P CA -0.158 62.938 63.100 -0.006 0.000 0.772 28 P CB 0.330 32.025 31.700 -0.007 0.000 0.855 29 L N 1.127 122.345 121.223 -0.009 0.000 2.622 29 L HA 0.105 4.445 4.340 -0.001 0.000 0.233 29 L C 0.605 177.465 176.870 -0.017 0.000 1.156 29 L CA 1.618 56.452 54.840 -0.011 0.000 0.866 29 L CB -0.876 41.179 42.059 -0.008 0.000 0.980 29 L HN 0.385 nan 8.230 nan 0.000 0.448 30 D N -2.487 117.899 120.400 -0.022 0.000 2.937 30 D HA 0.237 4.877 4.640 -0.001 0.000 0.215 30 D C 0.802 177.078 176.300 -0.040 0.000 1.274 30 D CA 0.154 54.133 54.000 -0.036 0.000 0.869 30 D CB 1.685 42.459 40.800 -0.044 0.000 1.675 30 D HN -0.081 nan 8.370 nan 0.000 0.538 31 G N 2.291 111.062 108.800 -0.048 0.000 2.572 31 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.216 31 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.216 31 G C 0.869 175.733 174.900 -0.060 0.000 1.133 31 G CA -0.091 44.982 45.100 -0.044 0.000 0.791 31 G HN 0.399 nan 8.290 nan 0.000 0.538 32 N N 2.140 120.780 118.700 -0.099 0.000 2.549 32 N HA -0.011 4.728 4.740 -0.001 0.000 0.267 32 N C 0.841 176.293 175.510 -0.096 0.000 1.182 32 N CA -0.320 52.640 53.050 -0.150 0.000 1.019 32 N CB -0.072 38.227 38.487 -0.313 0.000 1.380 32 N HN 0.289 nan 8.380 nan 0.000 0.505 33 N N 1.679 120.353 118.700 -0.044 0.000 2.322 33 N HA -0.016 4.723 4.740 -0.001 0.000 0.216 33 N C -0.708 174.816 175.510 0.023 0.000 1.144 33 N CA 0.122 53.168 53.050 -0.007 0.000 0.830 33 N CB 0.058 38.543 38.487 -0.002 0.000 1.034 33 N HN 0.320 nan 8.380 nan 0.000 0.484 34 K N 1.016 121.440 120.400 0.041 0.000 2.347 34 K HA 0.146 4.465 4.320 -0.001 0.000 0.262 34 K C 0.964 177.681 176.600 0.195 0.000 1.052 34 K CA -0.535 55.808 56.287 0.093 0.000 0.946 34 K CB 1.550 34.108 32.500 0.096 0.000 1.220 34 K HN 0.015 nan 8.250 nan 0.000 0.450 35 M N 1.672 121.351 119.600 0.132 0.000 6.168 35 M HA -0.159 4.321 4.480 -0.001 0.000 0.355 35 M C 1.108 177.506 176.300 0.164 0.000 0.990 35 M CA 2.202 57.591 55.300 0.148 0.000 1.055 35 M CB -0.690 31.940 32.600 0.050 0.000 1.057 35 M HN 0.782 nan 8.290 nan 0.000 0.946 36 G N 0.277 109.046 108.800 -0.052 0.000 3.100 36 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.246 36 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.246 36 G C 0.553 175.172 174.900 -0.468 0.000 0.898 36 G CA 0.341 45.200 45.100 -0.403 0.000 1.934 36 G HN 0.850 nan 8.290 nan 0.000 0.600 37 Y N -0.867 119.363 120.300 -0.116 0.000 2.333 37 Y HA -0.053 4.496 4.550 -0.001 0.000 0.290 37 Y C 1.884 177.759 175.900 -0.041 0.000 1.144 37 Y CA 0.661 58.737 58.100 -0.040 0.000 1.228 37 Y CB -0.676 37.820 38.460 0.060 0.000 0.985 37 Y HN 0.339 nan 8.280 nan 0.000 0.542 38 F N -0.404 119.121 119.950 -0.708 0.000 2.811 38 F HA 0.374 4.900 4.527 -0.001 0.000 0.301 38 F C 0.125 175.829 175.800 -0.159 0.000 1.151 38 F CA -1.040 56.702 58.000 -0.431 0.000 1.412 38 F CB -0.975 37.661 39.000 -0.607 0.000 1.113 38 F HN -0.182 nan 8.300 nan 0.000 0.579 39 V N 1.652 121.174 119.914 -0.653 0.000 2.530 39 V HA 0.073 4.192 4.120 -0.001 0.000 0.282 39 V C 0.544 176.545 176.094 -0.155 0.000 1.048 39 V CA -0.431 61.668 62.300 -0.335 0.000 0.997 39 V CB 0.990 32.564 31.823 -0.416 0.000 0.987 39 V HN 0.232 nan 8.190 nan 0.000 0.477 40 T N 8.370 122.879 114.554 -0.075 0.000 2.751 40 T HA 0.170 4.519 4.350 -0.001 0.000 0.290 40 T C -1.960 172.683 174.700 -0.096 0.000 0.919 40 T CA -0.425 61.641 62.100 -0.057 0.000 1.136 40 T CB 0.319 69.169 68.868 -0.031 0.000 0.875 40 T HN 0.584 nan 8.240 nan 0.000 0.532 41 P HA 0.232 nan 4.420 nan 0.000 0.271 41 P C 0.510 177.712 177.300 -0.163 0.000 1.216 41 P CA -0.514 62.543 63.100 -0.073 0.000 0.776 41 P CB 1.184 32.889 31.700 0.008 0.000 0.881 42 R N 2.943 123.241 120.500 -0.337 0.000 2.119 42 R HA 0.049 4.388 4.340 -0.001 0.000 0.222 42 R C 0.626 176.491 176.300 -0.724 0.000 1.088 42 R CA 1.218 56.895 56.100 -0.705 0.000 0.984 42 R CB -0.111 29.380 30.300 -1.350 0.000 0.884 42 R HN 0.533 nan 8.270 nan 0.000 0.447 43 W N 0.114 121.429 121.300 0.024 0.000 2.901 43 W HA 0.296 4.955 4.660 -0.001 0.000 0.436 43 W C 1.190 177.721 176.519 0.020 0.000 1.613 43 W CA -0.864 56.495 57.345 0.025 0.000 1.538 43 W CB -0.117 29.361 29.460 0.030 0.000 1.983 43 W HN -0.184 nan 8.180 nan 0.000 0.692 44 K N 0.733 121.295 120.400 0.271 0.000 2.032 44 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 44 K C 0.774 177.446 176.600 0.121 0.000 1.048 44 K CA 1.450 57.825 56.287 0.148 0.000 0.927 44 K CB -0.274 32.298 32.500 0.120 0.000 0.712 44 K HN 0.316 nan 8.250 nan 0.000 0.441 45 R N -0.250 120.337 120.500 0.145 0.000 2.795 45 R HA 0.296 4.636 4.340 -0.001 0.000 0.275 45 R C -0.785 175.595 176.300 0.133 0.000 0.981 45 R CA -1.133 55.032 56.100 0.108 0.000 0.917 45 R CB 1.377 31.726 30.300 0.082 0.000 1.202 45 R HN -0.084 nan 8.270 nan 0.000 0.469 46 L N 1.806 123.082 121.223 0.089 0.000 2.525 46 L HA 0.074 4.413 4.340 -0.001 0.000 0.278 46 L C 0.171 177.101 176.870 0.100 0.000 1.218 46 L CA 0.900 55.788 54.840 0.081 0.000 0.878 46 L CB 0.736 42.804 42.059 0.014 0.000 1.127 46 L HN 0.803 nan 8.230 nan 0.000 0.492 47 T N 0.194 114.836 114.554 0.148 0.000 2.912 47 T HA 0.299 4.649 4.350 -0.001 0.000 0.280 47 T C 0.781 175.515 174.700 0.058 0.000 0.989 47 T CA -0.093 62.089 62.100 0.137 0.000 0.995 47 T CB 1.055 70.064 68.868 0.235 0.000 1.077 47 T HN 0.749 nan 8.240 nan 0.000 0.531 48 E N -0.261 119.963 120.200 0.040 0.000 2.072 48 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 48 E C 1.738 178.209 176.600 -0.215 0.000 0.985 48 E CA 0.950 57.293 56.400 -0.094 0.000 0.801 48 E CB -0.372 29.301 29.700 -0.045 0.000 0.750 48 E HN 0.759 nan 8.360 nan 0.000 0.452 49 Y N 1.605 121.809 120.300 -0.160 0.000 2.114 49 Y HA -0.276 4.274 4.550 -0.001 0.000 0.282 49 Y C 1.741 177.578 175.900 -0.105 0.000 1.165 49 Y CA 2.373 60.408 58.100 -0.109 0.000 1.148 49 Y CB -0.234 38.327 38.460 0.168 0.000 0.972 49 Y HN 0.101 nan 8.280 nan 0.000 0.504 50 E N 0.139 120.192 120.200 -0.246 0.000 2.046 50 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 50 E C 2.467 178.867 176.600 -0.333 0.000 0.982 50 E CA 0.894 57.069 56.400 -0.374 0.000 0.800 50 E CB -0.399 29.227 29.700 -0.122 0.000 0.756 50 E HN 0.566 nan 8.360 nan 0.000 0.449 51 A N 1.272 123.946 122.820 -0.243 0.000 1.908 51 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 51 A C 2.140 179.573 177.584 -0.253 0.000 1.181 51 A CA 1.224 53.122 52.037 -0.231 0.000 0.627 51 A CB -0.649 18.251 19.000 -0.167 0.000 0.818 51 A HN 0.153 nan 8.150 nan 0.000 0.445 52 L N -1.070 119.955 121.223 -0.329 0.000 2.478 52 L HA -0.027 4.313 4.340 -0.001 0.000 0.223 52 L C 2.063 178.776 176.870 -0.262 0.000 1.140 52 L CA 1.219 55.863 54.840 -0.328 0.000 0.842 52 L CB -0.252 41.483 42.059 -0.540 0.000 0.953 52 L HN 0.376 nan 8.230 nan 0.000 0.452 53 T N -1.911 112.454 114.554 -0.316 0.000 3.085 53 T HA 0.124 4.473 4.350 -0.001 0.000 0.241 53 T C 0.734 175.283 174.700 -0.252 0.000 0.988 53 T CA -0.154 61.777 62.100 -0.281 0.000 1.117 53 T CB 0.339 68.962 68.868 -0.408 0.000 0.978 53 T HN -0.151 nan 8.240 nan 0.000 0.454 54 V N 3.408 123.119 119.914 -0.339 0.000 2.540 54 V HA 0.067 4.186 4.120 -0.001 0.000 0.297 54 V C 0.252 176.118 176.094 -0.380 0.000 1.024 54 V CA 0.308 62.351 62.300 -0.429 0.000 1.105 54 V CB -1.071 30.399 31.823 -0.587 0.000 0.938 54 V HN 0.665 nan 8.190 nan 0.000 0.482 55 Y N 1.382 121.534 120.300 -0.247 0.000 4.912 55 Y HA -0.291 4.258 4.550 -0.001 0.000 0.252 55 Y C 1.690 177.539 175.900 -0.086 0.000 0.965 55 Y CA 0.583 58.485 58.100 -0.330 0.000 1.978 55 Y CB -2.214 36.070 38.460 -0.293 0.000 1.477 55 Y HN 0.664 nan 8.280 nan 0.000 0.606 56 A N 0.014 122.871 122.820 0.061 0.000 1.972 56 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 56 A C 1.389 179.024 177.584 0.086 0.000 1.169 56 A CA 1.366 53.433 52.037 0.050 0.000 0.635 56 A CB -0.250 18.748 19.000 -0.005 0.000 0.810 56 A HN 0.541 nan 8.150 nan 0.000 0.446 57 Q N 0.934 120.807 119.800 0.121 0.000 2.286 57 Q HA 0.161 4.500 4.340 -0.001 0.000 0.267 57 Q C -2.138 173.989 176.000 0.211 0.000 1.028 57 Q CA -1.712 54.136 55.803 0.075 0.000 0.901 57 Q CB 0.772 29.437 28.738 -0.122 0.000 1.183 57 Q HN 0.246 nan 8.270 nan 0.000 0.392 58 P HA 0.038 nan 4.420 nan 0.000 0.237 58 P C -1.016 176.487 177.300 0.338 0.000 1.723 58 P CA -0.122 63.150 63.100 0.286 0.000 0.882 58 P CB -0.027 31.858 31.700 0.309 0.000 1.810 59 N N 1.048 119.926 118.700 0.297 0.000 2.508 59 N HA 0.260 5.000 4.740 -0.001 0.000 0.264 59 N C 0.599 176.041 175.510 -0.115 0.000 1.216 59 N CA 0.039 53.165 53.050 0.128 0.000 0.943 59 N CB 0.686 39.256 38.487 0.139 0.000 1.113 59 N HN 0.187 nan 8.380 nan 0.000 0.447 60 A N 0.657 123.202 122.820 -0.459 0.000 2.246 60 A HA 0.203 4.522 4.320 -0.001 0.000 0.291 60 A C 0.900 178.335 177.584 -0.249 0.000 1.103 60 A CA -0.440 51.383 52.037 -0.357 0.000 0.844 60 A CB 0.193 18.952 19.000 -0.402 0.000 1.136 60 A HN 0.748 nan 8.150 nan 0.000 0.500 61 D N -0.225 120.170 120.400 -0.008 0.000 2.265 61 D HA -0.221 4.418 4.640 -0.001 0.000 0.208 61 D C 1.359 177.748 176.300 0.149 0.000 0.977 61 D CA 1.632 55.688 54.000 0.094 0.000 0.871 61 D CB -0.463 40.427 40.800 0.149 0.000 0.925 61 D HN 0.801 nan 8.370 nan 0.000 0.485 62 W N 0.616 121.967 121.300 0.084 0.000 3.077 62 W HA 0.263 4.922 4.660 -0.001 0.000 0.245 62 W C -0.127 176.478 176.519 0.144 0.000 1.316 62 W CA -0.566 56.836 57.345 0.095 0.000 1.537 62 W CB -0.561 28.934 29.460 0.059 0.000 1.131 62 W HN -0.110 nan 8.180 nan 0.000 0.695 63 I N 2.150 122.658 120.570 -0.104 0.000 2.390 63 I HA 0.338 4.508 4.170 -0.001 0.000 0.283 63 I C 0.739 176.972 176.117 0.194 0.000 1.016 63 I CA -1.068 60.243 61.300 0.018 0.000 1.151 63 I CB 1.061 38.949 38.000 -0.188 0.000 1.293 63 I HN -0.154 nan 8.210 nan 0.000 0.458 64 A N 4.893 127.893 122.820 0.301 0.000 2.538 64 A HA 0.176 4.495 4.320 -0.001 0.000 0.282 64 A C 1.449 179.209 177.584 0.293 0.000 0.945 64 A CA 1.327 53.518 52.037 0.256 0.000 1.041 64 A CB -0.711 18.371 19.000 0.137 0.000 0.791 64 A HN 1.362 nan 8.150 nan 0.000 0.445 65 G N 1.717 110.681 108.800 0.275 0.000 2.195 65 G HA2 0.050 4.009 3.960 -0.001 0.000 0.246 65 G HA3 0.050 4.009 3.960 -0.001 0.000 0.246 65 G C 1.042 176.233 174.900 0.485 0.000 0.984 65 G CA 0.403 45.739 45.100 0.393 0.000 0.633 65 G HN 2.228 nan 8.290 nan 0.000 0.525 66 G N -0.291 108.738 108.800 0.381 0.000 2.441 66 G HA2 0.518 4.477 3.960 -0.001 0.000 0.243 66 G HA3 0.518 4.477 3.960 -0.001 0.000 0.243 66 G C 1.031 175.986 174.900 0.092 0.000 1.281 66 G CA -0.130 45.147 45.100 0.294 0.000 0.854 66 G HN 0.569 nan 8.290 nan 0.000 0.560 67 L N 0.953 122.159 121.223 -0.028 0.000 2.554 67 L HA 0.173 4.512 4.340 -0.001 0.000 0.225 67 L C 1.077 177.913 176.870 -0.056 0.000 1.104 67 L CA -0.162 54.603 54.840 -0.126 0.000 0.866 67 L CB -0.090 41.751 42.059 -0.363 0.000 1.047 67 L HN 0.419 nan 8.230 nan 0.000 0.468 68 D N 0.096 120.468 120.400 -0.047 0.000 2.440 68 D HA 0.143 4.782 4.640 -0.001 0.000 0.269 68 D C -0.767 175.571 176.300 0.064 0.000 1.249 68 D CA -0.228 53.737 54.000 -0.057 0.000 1.055 68 D CB 1.105 41.806 40.800 -0.165 0.000 1.104 68 D HN 0.023 nan 8.370 nan 0.000 0.561 69 W N -1.182 120.094 121.300 -0.039 0.000 3.107 69 W HA 0.509 5.169 4.660 -0.001 0.000 0.331 69 W C -0.222 176.316 176.519 0.031 0.000 1.204 69 W CA -0.797 56.558 57.345 0.017 0.000 1.184 69 W CB 0.151 29.617 29.460 0.011 0.000 1.421 69 W HN 0.777 nan 8.180 nan 0.000 0.544 70 G N 1.559 110.603 108.800 0.407 0.000 2.756 70 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.678 70 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.678 70 G C -0.977 174.001 174.900 0.130 0.000 1.349 70 G CA -0.266 44.973 45.100 0.232 0.000 0.847 70 G HN 0.804 nan 8.290 nan 0.000 0.548 71 D N -0.728 119.691 120.400 0.032 0.000 2.377 71 D HA 0.447 5.087 4.640 -0.001 0.000 0.245 71 D C 0.713 177.000 176.300 -0.023 0.000 1.196 71 D CA -0.294 53.710 54.000 0.006 0.000 0.962 71 D CB 0.360 41.153 40.800 -0.012 0.000 1.127 71 D HN 0.422 nan 8.370 nan 0.000 0.471 72 W N -0.467 120.984 121.300 0.251 0.000 2.126 72 W HA 0.083 4.742 4.660 -0.001 0.000 0.346 72 W C 2.051 178.597 176.519 0.046 0.000 1.279 72 W CA -0.194 57.230 57.345 0.131 0.000 1.259 72 W CB 0.359 29.900 29.460 0.135 0.000 1.133 72 W HN 0.379 nan 8.180 nan 0.000 0.592 73 T N -1.942 112.776 114.554 0.272 0.000 2.985 73 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 73 T C 0.397 175.144 174.700 0.078 0.000 1.076 73 T CA 0.645 62.815 62.100 0.118 0.000 1.135 73 T CB 0.082 68.991 68.868 0.069 0.000 0.890 73 T HN 0.480 nan 8.240 nan 0.000 0.480 74 Q N 0.093 119.939 119.800 0.077 0.000 2.268 74 Q HA 0.464 4.803 4.340 -0.001 0.000 0.266 74 Q C -1.642 174.352 176.000 -0.010 0.000 1.006 74 Q CA -0.781 55.020 55.803 -0.003 0.000 0.824 74 Q CB 1.737 30.433 28.738 -0.070 0.000 1.306 74 Q HN 0.250 nan 8.270 nan 0.000 0.424 75 K N 1.901 122.310 120.400 0.014 0.000 2.303 75 K HA 0.491 4.810 4.320 -0.001 0.000 0.233 75 K C -0.685 175.935 176.600 0.034 0.000 1.046 75 K CA -0.775 55.557 56.287 0.076 0.000 0.895 75 K CB 0.934 33.543 32.500 0.182 0.000 1.220 75 K HN 0.326 nan 8.250 nan 0.000 0.470 76 F N 1.173 121.107 119.950 -0.026 0.000 2.440 76 F HA 0.055 4.581 4.527 -0.001 0.000 0.323 76 F C 1.347 177.164 175.800 0.028 0.000 1.192 76 F CA 0.053 58.057 58.000 0.006 0.000 1.252 76 F CB 0.281 39.293 39.000 0.021 0.000 1.214 76 F HN 0.252 nan 8.300 nan 0.000 0.578 77 H N 0.958 120.140 119.070 0.186 0.000 3.004 77 H HA 0.203 4.758 4.556 -0.001 0.000 0.316 77 H C 1.081 176.477 175.328 0.113 0.000 1.014 77 H CA 1.372 57.485 56.048 0.108 0.000 1.454 77 H CB 0.365 30.173 29.762 0.077 0.000 1.472 77 H HN 0.857 nan 8.280 nan 0.000 0.571 78 G N 2.162 111.065 108.800 0.171 0.000 2.339 78 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.209 78 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.209 78 G C 0.942 175.893 174.900 0.086 0.000 1.015 78 G CA 0.165 45.332 45.100 0.112 0.000 0.635 78 G HN 1.262 nan 8.290 nan 0.000 0.499 79 G N -0.813 108.054 108.800 0.112 0.000 2.192 79 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.193 79 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.193 79 G C 0.312 175.291 174.900 0.131 0.000 0.999 79 G CA 0.981 46.143 45.100 0.102 0.000 0.659 79 G HN 0.970 nan 8.290 nan 0.000 0.503 80 R N 1.946 122.517 120.500 0.118 0.000 2.538 80 R HA 0.218 4.557 4.340 -0.001 0.000 0.282 80 R C -2.038 174.398 176.300 0.226 0.000 1.009 80 R CA -0.672 55.468 56.100 0.065 0.000 1.063 80 R CB 0.209 30.375 30.300 -0.225 0.000 0.945 80 R HN 0.258 nan 8.270 nan 0.000 0.414 81 P HA 0.055 nan 4.420 nan 0.000 0.274 81 P C 0.129 177.543 177.300 0.190 0.000 1.231 81 P CA -0.197 63.155 63.100 0.421 0.000 0.790 81 P CB 0.704 32.835 31.700 0.718 0.000 0.951 82 S N 0.469 116.019 115.700 -0.250 0.000 2.359 82 S HA -0.094 4.375 4.470 -0.001 0.000 0.223 82 S C 0.448 174.634 174.600 -0.690 0.000 1.039 82 S CA 1.163 58.918 58.200 -0.741 0.000 1.042 82 S CB -0.306 61.927 63.200 -1.612 0.000 0.915 82 S HN 0.557 nan 8.310 nan 0.000 0.439 83 W N -0.140 120.960 121.300 -0.333 0.000 3.022 83 W HA 0.623 5.282 4.660 -0.001 0.000 0.335 83 W C 0.089 176.742 176.519 0.222 0.000 1.133 83 W CA -0.905 56.388 57.345 -0.088 0.000 1.219 83 W CB 1.506 30.867 29.460 -0.166 0.000 1.409 83 W HN 0.193 nan 8.180 nan 0.000 0.507 84 G N 1.197 110.232 108.800 0.391 0.000 2.677 84 G HA2 0.138 4.097 3.960 -0.001 0.000 0.291 84 G HA3 0.138 4.097 3.960 -0.001 0.000 0.291 84 G C 0.153 175.230 174.900 0.296 0.000 1.435 84 G CA -0.622 44.734 45.100 0.426 0.000 0.826 84 G HN 0.369 nan 8.290 nan 0.000 0.491 85 N N 0.254 119.153 118.700 0.332 0.000 2.289 85 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 85 N C 1.921 177.577 175.510 0.244 0.000 1.016 85 N CA 1.427 54.646 53.050 0.281 0.000 0.872 85 N CB 0.120 38.786 38.487 0.298 0.000 0.973 85 N HN 0.886 nan 8.380 nan 0.000 0.433 86 E N 0.972 121.314 120.200 0.235 0.000 2.463 86 E HA -0.107 4.242 4.350 -0.001 0.000 0.201 86 E C 0.974 177.683 176.600 0.181 0.000 1.045 86 E CA 1.131 57.642 56.400 0.185 0.000 0.872 86 E CB -0.406 29.389 29.700 0.159 0.000 0.797 86 E HN 0.306 nan 8.360 nan 0.000 0.538 87 T N -2.573 112.115 114.554 0.223 0.000 3.107 87 T HA 0.075 4.424 4.350 -0.001 0.000 0.249 87 T C 0.485 175.339 174.700 0.258 0.000 1.096 87 T CA 0.331 62.588 62.100 0.262 0.000 1.012 87 T CB 0.626 69.687 68.868 0.322 0.000 0.977 87 T HN 0.085 nan 8.240 nan 0.000 0.527 88 T N -0.080 114.585 114.554 0.186 0.000 2.942 88 T HA 0.294 4.644 4.350 -0.001 0.000 0.327 88 T C -0.076 174.737 174.700 0.188 0.000 1.360 88 T CA -0.594 61.557 62.100 0.084 0.000 1.055 88 T CB 1.878 70.601 68.868 -0.242 0.000 1.261 88 T HN -0.090 nan 8.240 nan 0.000 0.485 89 E N 1.967 122.317 120.200 0.252 0.000 2.152 89 E HA 0.101 4.451 4.350 -0.001 0.000 0.192 89 E C 0.775 177.554 176.600 0.298 0.000 0.983 89 E CA 0.456 57.023 56.400 0.277 0.000 0.818 89 E CB -0.034 29.835 29.700 0.283 0.000 0.758 89 E HN 0.574 nan 8.360 nan 0.000 0.467 90 L N 2.171 123.544 121.223 0.250 0.000 2.456 90 L HA 0.067 4.406 4.340 -0.001 0.000 0.272 90 L C 0.821 177.830 176.870 0.232 0.000 1.189 90 L CA 0.304 55.281 54.840 0.228 0.000 0.846 90 L CB 0.225 42.397 42.059 0.189 0.000 1.111 90 L HN -0.151 nan 8.230 nan 0.000 0.475 91 R N 1.045 121.546 120.500 0.001 0.000 2.854 91 R HA 0.709 5.048 4.340 -0.001 0.000 0.271 91 R C -0.616 175.283 176.300 -0.669 0.000 0.994 91 R CA -0.613 55.203 56.100 -0.473 0.000 0.945 91 R CB 2.230 31.851 30.300 -1.133 0.000 1.194 91 R HN 0.650 nan 8.270 nan 0.000 0.476 92 T N -1.250 112.870 114.554 -0.723 0.000 2.802 92 T HA 0.130 4.479 4.350 -0.001 0.000 0.311 92 T C 0.026 174.644 174.700 -0.137 0.000 1.405 92 T CA -0.454 61.395 62.100 -0.419 0.000 1.016 92 T CB 1.725 70.078 68.868 -0.859 0.000 1.352 92 T HN 0.209 nan 8.240 nan 0.000 0.498 93 V N 0.981 120.920 119.914 0.042 0.000 2.871 93 V HA 0.292 4.411 4.120 -0.001 0.000 0.256 93 V C -0.045 176.057 176.094 0.013 0.000 1.082 93 V CA 1.841 64.195 62.300 0.090 0.000 1.105 93 V CB -0.157 31.714 31.823 0.080 0.000 0.713 93 V HN 0.832 nan 8.190 nan 0.000 0.473 94 D N -2.466 117.877 120.400 -0.096 0.000 2.548 94 D HA 0.119 4.759 4.640 -0.001 0.000 0.214 94 D C -0.208 176.025 176.300 -0.112 0.000 1.345 94 D CA -0.502 53.495 54.000 -0.005 0.000 0.945 94 D CB 0.412 41.269 40.800 0.096 0.000 1.499 94 D HN 0.168 nan 8.370 nan 0.000 0.579 95 W N 2.288 123.575 121.300 -0.022 0.000 2.525 95 W HA 0.059 4.718 4.660 -0.001 0.000 0.259 95 W C 1.522 177.860 176.519 -0.301 0.000 1.253 95 W CA 0.026 57.257 57.345 -0.191 0.000 1.262 95 W CB -0.016 29.244 29.460 -0.333 0.000 1.122 95 W HN 0.397 nan 8.180 nan 0.000 0.607 96 F N 0.174 120.183 119.950 0.099 0.000 2.773 96 F HA 0.089 4.615 4.527 -0.001 0.000 0.304 96 F C 1.875 177.624 175.800 -0.086 0.000 1.129 96 F CA 0.544 58.507 58.000 -0.062 0.000 1.378 96 F CB -0.366 38.486 39.000 -0.247 0.000 1.095 96 F HN -0.215 nan 8.300 nan 0.000 0.565 97 K N -0.462 119.991 120.400 0.088 0.000 2.097 97 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 97 K C 1.052 177.673 176.600 0.035 0.000 1.050 97 K CA 0.546 56.850 56.287 0.028 0.000 0.938 97 K CB -0.350 32.150 32.500 -0.001 0.000 0.718 97 K HN 0.298 nan 8.250 nan 0.000 0.442 98 H N 1.515 120.578 119.070 -0.011 0.000 3.038 98 H HA -0.035 4.520 4.556 -0.001 0.000 0.338 98 H C -0.502 174.863 175.328 0.060 0.000 1.041 98 H CA 0.612 56.671 56.048 0.018 0.000 1.394 98 H CB 0.500 30.280 29.762 0.031 0.000 1.357 98 H HN -0.053 nan 8.280 nan 0.000 0.600 99 R N 3.585 123.761 120.500 -0.539 0.000 2.533 99 R HA 0.065 4.404 4.340 -0.001 0.000 0.288 99 R C -1.123 175.000 176.300 -0.295 0.000 1.039 99 R CA -0.895 55.058 56.100 -0.244 0.000 0.909 99 R CB 1.361 31.645 30.300 -0.026 0.000 1.195 99 R HN 0.737 nan 8.270 nan 0.000 0.438 100 D N 4.019 124.333 120.400 -0.144 0.000 2.358 100 D HA 0.113 4.752 4.640 -0.001 0.000 0.258 100 D C -1.499 174.819 176.300 0.030 0.000 1.223 100 D CA -1.857 52.135 54.000 -0.014 0.000 0.886 100 D CB 1.345 42.125 40.800 -0.034 0.000 1.120 100 D HN 0.119 nan 8.370 nan 0.000 0.482 101 P HA -0.093 nan 4.420 nan 0.000 0.221 101 P C 1.021 178.297 177.300 -0.040 0.000 1.145 101 P CA 0.504 63.697 63.100 0.155 0.000 0.795 101 P CB 0.281 32.080 31.700 0.165 0.000 0.775 102 L N -1.658 119.528 121.223 -0.063 0.000 2.592 102 L HA 0.169 4.508 4.340 -0.001 0.000 0.227 102 L C 0.642 177.378 176.870 -0.223 0.000 1.127 102 L CA 0.585 55.360 54.840 -0.108 0.000 0.884 102 L CB -1.239 40.809 42.059 -0.020 0.000 1.065 102 L HN 0.058 nan 8.230 nan 0.000 0.457 103 R N 0.454 120.689 120.500 -0.440 0.000 3.333 103 R HA -0.207 4.132 4.340 -0.001 0.000 0.256 103 R C -0.109 175.920 176.300 -0.451 0.000 1.010 103 R CA 0.307 55.891 56.100 -0.860 0.000 0.680 103 R CB -1.719 28.314 30.300 -0.444 0.000 1.102 103 R HN 0.324 nan 8.270 nan 0.000 0.440 104 R N 1.625 121.980 120.500 -0.242 0.000 2.216 104 R HA 0.227 4.566 4.340 -0.001 0.000 0.332 104 R C 0.553 177.170 176.300 0.529 0.000 1.056 104 R CA -0.331 55.856 56.100 0.145 0.000 0.901 104 R CB 0.502 30.917 30.300 0.191 0.000 1.039 104 R HN 0.282 nan 8.270 nan 0.000 0.456 105 W N 2.070 123.594 121.300 0.373 0.000 2.767 105 W HA 0.281 4.940 4.660 -0.001 0.000 0.375 105 W C 1.118 177.887 176.519 0.418 0.000 1.461 105 W CA -0.890 56.704 57.345 0.415 0.000 1.415 105 W CB -0.340 29.311 29.460 0.319 0.000 1.581 105 W HN 0.485 nan 8.180 nan 0.000 0.672 106 H N 0.763 120.120 119.070 0.478 0.000 2.319 106 H HA -0.179 4.376 4.556 -0.001 0.000 0.297 106 H C 2.102 177.323 175.328 -0.177 0.000 1.097 106 H CA 3.207 59.386 56.048 0.220 0.000 1.285 106 H CB -0.370 29.537 29.762 0.243 0.000 1.368 106 H HN 0.524 nan 8.280 nan 0.000 0.495 107 A N 1.746 124.262 122.820 -0.507 0.000 1.851 107 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 107 A C -0.025 177.210 177.584 -0.580 0.000 1.195 107 A CA 1.975 53.614 52.037 -0.663 0.000 0.622 107 A CB -1.542 16.791 19.000 -1.112 0.000 0.831 107 A HN 0.484 nan 8.150 nan 0.000 0.444 108 P HA -0.177 nan 4.420 nan 0.000 0.218 108 P C 1.441 178.554 177.300 -0.313 0.000 1.149 108 P CA 1.386 64.242 63.100 -0.406 0.000 0.817 108 P CB -0.226 31.268 31.700 -0.343 0.000 0.785 109 Y N 2.440 122.442 120.300 -0.496 0.000 2.114 109 Y HA -0.179 4.370 4.550 -0.001 0.000 0.284 109 Y C 2.268 177.858 175.900 -0.518 0.000 1.143 109 Y CA 1.794 59.530 58.100 -0.608 0.000 1.135 109 Y CB -1.088 36.697 38.460 -1.125 0.000 0.980 109 Y HN -0.188 nan 8.280 nan 0.000 0.499 110 V N -0.760 118.814 119.914 -0.566 0.000 2.667 110 V HA -0.159 3.961 4.120 -0.001 0.000 0.252 110 V C 2.288 178.195 176.094 -0.311 0.000 1.065 110 V CA 1.981 63.994 62.300 -0.478 0.000 1.083 110 V CB -0.902 30.728 31.823 -0.322 0.000 0.692 110 V HN 0.372 nan 8.190 nan 0.000 0.468 111 K N 0.763 121.001 120.400 -0.270 0.000 2.009 111 K HA -0.255 4.064 4.320 -0.001 0.000 0.210 111 K C 1.900 178.401 176.600 -0.165 0.000 1.049 111 K CA 2.408 58.587 56.287 -0.179 0.000 0.929 111 K CB -0.392 32.002 32.500 -0.176 0.000 0.714 111 K HN 0.518 nan 8.250 nan 0.000 0.440 112 D N 0.540 120.811 120.400 -0.215 0.000 2.117 112 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 112 D C 1.838 178.043 176.300 -0.159 0.000 0.987 112 D CA 1.155 55.055 54.000 -0.168 0.000 0.829 112 D CB -0.117 40.577 40.800 -0.177 0.000 0.961 112 D HN 0.277 nan 8.370 nan 0.000 0.460 113 K N 0.475 120.692 120.400 -0.305 0.000 2.097 113 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 113 K C 1.954 178.521 176.600 -0.055 0.000 1.049 113 K CA 1.128 57.267 56.287 -0.248 0.000 0.933 113 K CB -0.007 32.208 32.500 -0.475 0.000 0.717 113 K HN 0.050 nan 8.250 nan 0.000 0.442 114 A N 1.263 124.053 122.820 -0.051 0.000 1.930 114 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 114 A C 1.769 179.434 177.584 0.134 0.000 1.175 114 A CA 1.547 53.636 52.037 0.087 0.000 0.627 114 A CB -0.392 18.633 19.000 0.042 0.000 0.815 114 A HN 0.447 nan 8.150 nan 0.000 0.443 115 E N -0.136 120.102 120.200 0.063 0.000 2.051 115 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 115 E C 1.961 178.659 176.600 0.162 0.000 0.991 115 E CA 1.485 57.933 56.400 0.079 0.000 0.799 115 E CB -0.224 29.490 29.700 0.023 0.000 0.748 115 E HN 0.744 nan 8.360 nan 0.000 0.449 116 E N 0.436 120.735 120.200 0.164 0.000 2.110 116 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 116 E C 1.659 178.466 176.600 0.346 0.000 0.988 116 E CA 0.944 57.483 56.400 0.233 0.000 0.804 116 E CB -0.223 29.592 29.700 0.192 0.000 0.745 116 E HN 0.429 nan 8.360 nan 0.000 0.458 117 W N 1.602 122.949 121.300 0.078 0.000 2.354 117 W HA -0.199 4.460 4.660 -0.001 0.000 0.315 117 W C 1.931 178.497 176.519 0.078 0.000 1.206 117 W CA 0.832 58.220 57.345 0.073 0.000 1.290 117 W CB 0.066 29.547 29.460 0.035 0.000 1.152 117 W HN -0.031 nan 8.180 nan 0.000 0.489 118 R N -0.719 119.840 120.500 0.098 0.000 2.092 118 R HA -0.209 4.130 4.340 -0.001 0.000 0.231 118 R C 2.126 178.435 176.300 0.016 0.000 1.119 118 R CA 1.532 57.572 56.100 -0.100 0.000 0.970 118 R CB -1.245 29.035 30.300 -0.032 0.000 0.864 118 R HN 0.282 nan 8.270 nan 0.000 0.440 119 Y N 2.165 122.484 120.300 0.032 0.000 2.242 119 Y HA -0.153 4.397 4.550 -0.001 0.000 0.291 119 Y C 2.125 178.105 175.900 0.133 0.000 1.137 119 Y CA 1.279 59.425 58.100 0.077 0.000 1.181 119 Y CB -0.486 38.037 38.460 0.104 0.000 0.989 119 Y HN -0.100 nan 8.280 nan 0.000 0.527 120 T N 0.007 114.569 114.554 0.013 0.000 2.720 120 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 120 T C 1.473 176.053 174.700 -0.199 0.000 1.037 120 T CA 1.876 63.970 62.100 -0.010 0.000 1.144 120 T CB -0.485 68.582 68.868 0.330 0.000 0.864 120 T HN 0.466 nan 8.240 nan 0.000 0.444 121 D N 0.475 120.717 120.400 -0.263 0.000 2.117 121 D HA -0.076 4.563 4.640 -0.001 0.000 0.197 121 D C 2.399 178.541 176.300 -0.262 0.000 0.987 121 D CA 1.029 54.825 54.000 -0.341 0.000 0.829 121 D CB 0.055 40.568 40.800 -0.479 0.000 0.961 121 D HN 0.250 nan 8.370 nan 0.000 0.460 122 R N -0.864 119.520 120.500 -0.193 0.000 2.092 122 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 122 R C 2.288 178.469 176.300 -0.200 0.000 1.119 122 R CA 1.045 57.069 56.100 -0.126 0.000 0.970 122 R CB -0.557 29.757 30.300 0.024 0.000 0.864 122 R HN 0.301 nan 8.270 nan 0.000 0.440 123 F N 1.878 121.517 119.950 -0.518 0.000 2.095 123 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 123 F C 1.837 177.320 175.800 -0.529 0.000 1.104 123 F CA 1.448 59.052 58.000 -0.660 0.000 1.232 123 F CB -0.356 37.846 39.000 -1.330 0.000 0.987 123 F HN -0.122 nan 8.300 nan 0.000 0.475 124 L N -0.045 120.640 121.223 -0.897 0.000 2.083 124 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 124 L C 2.571 179.172 176.870 -0.450 0.000 1.083 124 L CA 1.561 55.826 54.840 -0.959 0.000 0.752 124 L CB -0.926 40.620 42.059 -0.854 0.000 0.899 124 L HN 0.247 nan 8.230 nan 0.000 0.433 125 Q N -0.325 119.298 119.800 -0.296 0.000 2.170 125 Q HA -0.142 4.198 4.340 -0.001 0.000 0.203 125 Q C 2.272 178.195 176.000 -0.129 0.000 0.976 125 Q CA 1.443 57.162 55.803 -0.139 0.000 0.858 125 Q CB -0.273 28.395 28.738 -0.117 0.000 0.907 125 Q HN 0.603 nan 8.270 nan 0.000 0.433 126 G N -0.528 108.150 108.800 -0.203 0.000 2.396 126 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.214 126 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.214 126 G C 1.128 175.932 174.900 -0.159 0.000 1.166 126 G CA 0.384 45.394 45.100 -0.151 0.000 0.793 126 G HN 0.361 nan 8.290 nan 0.000 0.533 127 Y N 2.737 122.758 120.300 -0.465 0.000 2.128 127 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 127 Y C 3.216 179.042 175.900 -0.122 0.000 1.154 127 Y CA 2.277 60.146 58.100 -0.385 0.000 1.149 127 Y CB -0.073 37.931 38.460 -0.759 0.000 0.976 127 Y HN 0.330 nan 8.280 nan 0.000 0.505 128 S N 0.190 115.999 115.700 0.181 0.000 2.355 128 S HA -0.192 4.277 4.470 -0.001 0.000 0.222 128 S C 2.233 176.823 174.600 -0.017 0.000 1.031 128 S CA 0.908 59.192 58.200 0.140 0.000 0.993 128 S CB -1.171 62.157 63.200 0.212 0.000 0.859 128 S HN 0.506 nan 8.310 nan 0.000 0.453 129 A N 1.797 124.597 122.820 -0.034 0.000 1.972 129 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 129 A C 1.933 179.470 177.584 -0.077 0.000 1.169 129 A CA 1.753 53.760 52.037 -0.051 0.000 0.635 129 A CB -0.914 18.058 19.000 -0.047 0.000 0.810 129 A HN 0.492 nan 8.150 nan 0.000 0.446 130 D N -1.285 119.046 120.400 -0.115 0.000 2.363 130 D HA 0.179 4.818 4.640 -0.001 0.000 0.220 130 D C 1.362 177.558 176.300 -0.173 0.000 0.994 130 D CA 1.103 55.019 54.000 -0.138 0.000 0.890 130 D CB -0.245 40.461 40.800 -0.157 0.000 0.906 130 D HN 0.523 nan 8.370 nan 0.000 0.530 131 G N 1.019 109.705 108.800 -0.189 0.000 2.203 131 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.263 131 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.263 131 G C 0.954 175.706 174.900 -0.248 0.000 1.012 131 G CA 0.651 45.645 45.100 -0.176 0.000 0.749 131 G HN 0.438 nan 8.290 nan 0.000 0.512 132 Q N -0.778 118.738 119.800 -0.473 0.000 2.439 132 Q HA -0.008 4.331 4.340 -0.001 0.000 0.211 132 Q C 2.772 178.566 176.000 -0.344 0.000 0.978 132 Q CA 1.281 56.772 55.803 -0.521 0.000 0.897 132 Q CB -0.176 28.051 28.738 -0.852 0.000 0.956 132 Q HN 1.016 nan 8.270 nan 0.000 0.483 133 I N -2.332 118.086 120.570 -0.254 0.000 2.493 133 I HA -0.220 3.950 4.170 -0.001 0.000 0.254 133 I C 1.833 177.973 176.117 0.037 0.000 1.160 133 I CA 0.924 62.252 61.300 0.047 0.000 1.445 133 I CB -0.219 37.828 38.000 0.080 0.000 1.086 133 I HN -0.008 nan 8.210 nan 0.000 0.433 134 R N 1.734 122.221 120.500 -0.021 0.000 2.133 134 R HA -0.124 4.215 4.340 -0.001 0.000 0.247 134 R C 2.037 178.355 176.300 0.029 0.000 1.151 134 R CA 1.739 57.839 56.100 0.000 0.000 0.971 134 R CB -0.438 29.848 30.300 -0.025 0.000 0.866 134 R HN 0.597 nan 8.270 nan 0.000 0.447 135 A N 0.164 123.003 122.820 0.032 0.000 2.379 135 A HA 0.167 4.487 4.320 -0.001 0.000 0.236 135 A C 0.661 178.303 177.584 0.096 0.000 1.272 135 A CA -0.405 51.662 52.037 0.050 0.000 0.886 135 A CB -0.004 19.012 19.000 0.026 0.000 0.962 135 A HN 0.171 nan 8.150 nan 0.000 0.504 136 M N 1.424 121.106 119.600 0.138 0.000 2.200 136 M HA 0.114 4.594 4.480 -0.001 0.000 0.355 136 M C 0.054 176.489 176.300 0.226 0.000 1.283 136 M CA -0.259 55.167 55.300 0.210 0.000 1.124 136 M CB 0.322 33.083 32.600 0.269 0.000 1.625 136 M HN 0.405 nan 8.290 nan 0.000 0.463 137 N N 5.756 124.626 118.700 0.283 0.000 2.447 137 N HA 0.036 4.776 4.740 -0.001 0.000 0.263 137 N C -2.193 173.506 175.510 0.315 0.000 1.226 137 N CA -0.866 52.369 53.050 0.309 0.000 0.906 137 N CB 1.114 39.869 38.487 0.447 0.000 1.060 137 N HN 0.451 nan 8.380 nan 0.000 0.468 138 P HA -0.045 nan 4.420 nan 0.000 0.217 138 P C 1.061 178.500 177.300 0.232 0.000 1.150 138 P CA 1.268 64.499 63.100 0.217 0.000 0.832 138 P CB 0.236 32.033 31.700 0.163 0.000 0.787 139 T N -1.477 113.223 114.554 0.244 0.000 2.821 139 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 139 T C 1.401 176.288 174.700 0.312 0.000 1.046 139 T CA 0.838 63.086 62.100 0.246 0.000 1.139 139 T CB -0.794 68.225 68.868 0.250 0.000 0.871 139 T HN 0.282 nan 8.240 nan 0.000 0.454 140 W N 2.764 124.112 121.300 0.080 0.000 2.354 140 W HA -0.129 4.530 4.660 -0.001 0.000 0.315 140 W C 2.444 179.104 176.519 0.234 0.000 1.206 140 W CA 1.233 58.582 57.345 0.006 0.000 1.290 140 W CB -0.396 28.897 29.460 -0.278 0.000 1.152 140 W HN 0.131 nan 8.180 nan 0.000 0.489 141 R N 0.645 121.305 120.500 0.266 0.000 2.080 141 R HA -0.207 4.132 4.340 -0.001 0.000 0.236 141 R C 1.740 178.186 176.300 0.242 0.000 1.137 141 R CA 2.501 58.738 56.100 0.229 0.000 0.943 141 R CB -0.780 29.694 30.300 0.290 0.000 0.846 141 R HN 0.016 nan 8.270 nan 0.000 0.431 142 D N -0.226 120.301 120.400 0.213 0.000 2.144 142 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 142 D C 1.785 178.078 176.300 -0.012 0.000 0.978 142 D CA 1.013 55.084 54.000 0.118 0.000 0.833 142 D CB 0.053 40.909 40.800 0.093 0.000 0.961 142 D HN 0.270 nan 8.370 nan 0.000 0.470 143 E N -0.668 119.523 120.200 -0.015 0.000 2.134 143 E HA 0.088 4.437 4.350 -0.001 0.000 0.194 143 E C 2.086 178.524 176.600 -0.271 0.000 0.937 143 E CA 0.124 56.417 56.400 -0.177 0.000 0.874 143 E CB -0.435 29.141 29.700 -0.207 0.000 0.853 143 E HN 0.237 nan 8.360 nan 0.000 0.471 144 F N 1.051 120.935 119.950 -0.110 0.000 2.128 144 F HA -0.010 4.516 4.527 -0.001 0.000 0.295 144 F C 2.392 178.098 175.800 -0.157 0.000 1.100 144 F CA 0.838 58.720 58.000 -0.197 0.000 1.260 144 F CB -0.293 38.175 39.000 -0.886 0.000 1.009 144 F HN -0.042 nan 8.300 nan 0.000 0.476 145 I N -0.328 120.143 120.570 -0.163 0.000 2.233 145 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 145 I C 2.204 178.436 176.117 0.191 0.000 1.093 145 I CA 1.315 62.650 61.300 0.058 0.000 1.380 145 I CB -0.471 37.574 38.000 0.074 0.000 1.067 145 I HN 0.104 nan 8.210 nan 0.000 0.413 146 N N 0.858 119.651 118.700 0.155 0.000 2.084 146 N HA -0.227 4.513 4.740 -0.001 0.000 0.190 146 N C 1.994 177.481 175.510 -0.040 0.000 1.030 146 N CA 1.610 54.716 53.050 0.094 0.000 0.849 146 N CB -0.023 38.389 38.487 -0.125 0.000 1.012 146 N HN 0.148 nan 8.380 nan 0.000 0.423 147 R N -1.533 118.875 120.500 -0.153 0.000 2.055 147 R HA 0.000 4.340 4.340 -0.001 0.000 0.221 147 R C 1.825 177.992 176.300 -0.223 0.000 1.154 147 R CA 0.857 56.773 56.100 -0.307 0.000 0.975 147 R CB -0.419 29.506 30.300 -0.624 0.000 0.869 147 R HN 0.297 nan 8.270 nan 0.000 0.437 148 Y N -0.808 119.587 120.300 0.159 0.000 2.243 148 Y HA -0.175 4.375 4.550 -0.001 0.000 0.293 148 Y C 2.263 178.446 175.900 0.471 0.000 1.124 148 Y CA 1.126 59.480 58.100 0.423 0.000 1.159 148 Y CB -0.383 38.337 38.460 0.433 0.000 1.008 148 Y HN 0.294 nan 8.280 nan 0.000 0.527 149 W N 0.975 122.322 121.300 0.079 0.000 2.409 149 W HA -0.098 4.561 4.660 -0.001 0.000 0.299 149 W C 2.080 178.539 176.519 -0.099 0.000 1.203 149 W CA 1.202 58.308 57.345 -0.398 0.000 1.298 149 W CB -0.422 28.721 29.460 -0.528 0.000 1.127 149 W HN 0.160 nan 8.180 nan 0.000 0.528 150 G N 0.858 109.631 108.800 -0.045 0.000 2.442 150 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.219 150 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.219 150 G C 1.625 176.459 174.900 -0.111 0.000 1.141 150 G CA 1.497 46.507 45.100 -0.150 0.000 0.763 150 G HN 0.366 nan 8.290 nan 0.000 0.554 151 A N 0.208 123.043 122.820 0.026 0.000 1.972 151 A HA 0.051 4.371 4.320 -0.001 0.000 0.219 151 A C 2.113 179.559 177.584 -0.230 0.000 1.169 151 A CA 1.411 53.483 52.037 0.058 0.000 0.635 151 A CB -0.514 18.596 19.000 0.183 0.000 0.810 151 A HN 0.381 nan 8.150 nan 0.000 0.446 152 F N 0.568 120.227 119.950 -0.485 0.000 2.333 152 F HA -0.099 4.427 4.527 -0.001 0.000 0.300 152 F C 1.820 177.227 175.800 -0.655 0.000 1.083 152 F CA 1.032 58.685 58.000 -0.578 0.000 1.395 152 F CB -0.154 38.557 39.000 -0.482 0.000 1.056 152 F HN 0.297 nan 8.300 nan 0.000 0.529 153 L N -0.909 119.888 121.223 -0.710 0.000 2.079 153 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 153 L C 2.037 178.367 176.870 -0.901 0.000 1.081 153 L CA 1.855 56.205 54.840 -0.817 0.000 0.752 153 L CB -0.717 40.841 42.059 -0.834 0.000 0.896 153 L HN 0.070 nan 8.230 nan 0.000 0.433 154 F N 0.406 119.818 119.950 -0.896 0.000 2.325 154 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 154 F C 2.584 177.700 175.800 -1.141 0.000 1.090 154 F CA 1.442 58.805 58.000 -1.061 0.000 1.392 154 F CB -0.800 37.216 39.000 -1.641 0.000 1.053 154 F HN 0.299 nan 8.300 nan 0.000 0.521 155 N N 0.779 118.738 118.700 -1.234 0.000 2.058 155 N HA -0.184 4.556 4.740 -0.001 0.000 0.191 155 N C 1.738 176.976 175.510 -0.454 0.000 1.037 155 N CA 1.543 54.157 53.050 -0.727 0.000 0.848 155 N CB -0.017 38.067 38.487 -0.672 0.000 1.021 155 N HN 0.207 nan 8.380 nan 0.000 0.422 156 E N 0.075 119.884 120.200 -0.652 0.000 2.110 156 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 156 E C 1.779 178.263 176.600 -0.194 0.000 0.988 156 E CA 0.719 56.893 56.400 -0.376 0.000 0.804 156 E CB -0.667 28.789 29.700 -0.407 0.000 0.745 156 E HN 0.537 nan 8.360 nan 0.000 0.458 157 Y N 1.516 121.600 120.300 -0.360 0.000 2.181 157 Y HA -0.115 4.434 4.550 -0.001 0.000 0.288 157 Y C 2.384 178.201 175.900 -0.137 0.000 1.146 157 Y CA 1.810 59.774 58.100 -0.226 0.000 1.164 157 Y CB -0.629 37.629 38.460 -0.338 0.000 0.982 157 Y HN 0.023 nan 8.280 nan 0.000 0.515 158 G N -0.034 108.660 108.800 -0.176 0.000 2.418 158 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 158 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 158 G C 1.505 176.215 174.900 -0.318 0.000 1.158 158 G CA 0.998 45.981 45.100 -0.194 0.000 0.771 158 G HN 0.357 nan 8.290 nan 0.000 0.545 159 L N 0.052 121.181 121.223 -0.156 0.000 2.046 159 L HA 0.074 4.413 4.340 -0.001 0.000 0.208 159 L C 2.450 179.299 176.870 -0.035 0.000 1.077 159 L CA 1.105 55.891 54.840 -0.089 0.000 0.747 159 L CB -1.109 40.960 42.059 0.016 0.000 0.896 159 L HN 0.342 nan 8.230 nan 0.000 0.432 160 F N 0.813 120.631 119.950 -0.221 0.000 2.046 160 F HA -0.267 4.259 4.527 -0.001 0.000 0.297 160 F C 2.227 177.827 175.800 -0.333 0.000 1.123 160 F CA 2.154 60.017 58.000 -0.227 0.000 1.199 160 F CB -0.902 37.877 39.000 -0.368 0.000 0.972 160 F HN 0.178 nan 8.300 nan 0.000 0.474 161 N N 0.284 118.143 118.700 -1.401 0.000 2.272 161 N HA -0.151 4.589 4.740 -0.001 0.000 0.185 161 N C 1.900 176.609 175.510 -1.336 0.000 1.014 161 N CA 1.015 52.992 53.050 -1.787 0.000 0.870 161 N CB -0.375 36.584 38.487 -2.547 0.000 0.975 161 N HN 0.484 nan 8.380 nan 0.000 0.433 162 A N 0.128 122.405 122.820 -0.905 0.000 2.076 162 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 162 A C 1.299 178.629 177.584 -0.423 0.000 1.160 162 A CA 1.366 53.102 52.037 -0.502 0.000 0.653 162 A CB -0.620 18.144 19.000 -0.394 0.000 0.801 162 A HN 0.401 nan 8.150 nan 0.000 0.455 163 H N -0.126 118.721 119.070 -0.372 0.000 2.548 163 H HA 0.003 4.558 4.556 -0.001 0.000 0.268 163 H C 2.475 177.673 175.328 -0.216 0.000 0.975 163 H CA 0.954 56.882 56.048 -0.200 0.000 1.195 163 H CB 0.033 29.724 29.762 -0.118 0.000 1.397 163 H HN 0.684 nan 8.280 nan 0.000 0.572 164 S N 0.309 115.869 115.700 -0.234 0.000 2.365 164 S HA -0.347 4.122 4.470 -0.001 0.000 0.225 164 S C 2.088 176.637 174.600 -0.086 0.000 1.039 164 S CA 1.686 59.781 58.200 -0.175 0.000 1.033 164 S CB -0.259 62.820 63.200 -0.201 0.000 0.887 164 S HN 0.589 nan 8.310 nan 0.000 0.447 165 Q N 1.386 121.144 119.800 -0.071 0.000 2.119 165 Q HA -0.021 4.318 4.340 -0.001 0.000 0.201 165 Q C 2.278 178.265 176.000 -0.021 0.000 0.972 165 Q CA 1.420 57.201 55.803 -0.036 0.000 0.847 165 Q CB -0.858 27.853 28.738 -0.044 0.000 0.903 165 Q HN 0.724 nan 8.270 nan 0.000 0.433 166 G N 0.307 109.110 108.800 0.004 0.000 2.422 166 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 166 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 166 G C 1.447 176.262 174.900 -0.142 0.000 1.146 166 G CA 0.796 45.902 45.100 0.010 0.000 0.769 166 G HN 0.480 nan 8.290 nan 0.000 0.547 167 A N 0.720 123.487 122.820 -0.089 0.000 1.978 167 A HA -0.042 4.278 4.320 -0.001 0.000 0.220 167 A C 2.317 179.836 177.584 -0.107 0.000 1.170 167 A CA 2.179 54.149 52.037 -0.113 0.000 0.636 167 A CB -0.321 18.638 19.000 -0.069 0.000 0.810 167 A HN 0.366 nan 8.150 nan 0.000 0.448 168 R N -0.246 120.206 120.500 -0.080 0.000 2.100 168 R HA 0.015 4.354 4.340 -0.001 0.000 0.220 168 R C 1.447 177.749 176.300 0.003 0.000 1.091 168 R CA 1.586 57.665 56.100 -0.035 0.000 0.986 168 R CB -0.149 30.133 30.300 -0.030 0.000 0.888 168 R HN 0.418 nan 8.270 nan 0.000 0.444 169 E N 0.592 120.695 120.200 -0.161 0.000 2.452 169 E HA 0.212 4.561 4.350 -0.001 0.000 0.197 169 E C 0.124 176.137 176.600 -0.978 0.000 1.022 169 E CA 0.515 56.735 56.400 -0.301 0.000 0.890 169 E CB 0.157 29.735 29.700 -0.204 0.000 0.918 169 E HN 0.355 nan 8.360 nan 0.000 0.496 170 A N 1.634 123.696 122.820 -1.264 0.000 2.587 170 A HA -0.055 4.264 4.320 -0.001 0.000 0.235 170 A C 0.829 177.561 177.584 -1.420 0.000 1.044 170 A CA 0.082 51.004 52.037 -1.859 0.000 0.754 170 A CB 0.146 18.486 19.000 -1.100 0.000 0.968 170 A HN 0.077 nan 8.150 nan 0.000 0.509 171 L N 1.988 122.383 121.223 -1.381 0.000 2.612 171 L HA 0.170 4.510 4.340 -0.001 0.000 0.230 171 L C 1.040 177.347 176.870 -0.939 0.000 1.140 171 L CA 1.375 55.560 54.840 -1.091 0.000 0.896 171 L CB -1.629 39.657 42.059 -1.288 0.000 1.065 171 L HN 0.932 nan 8.230 nan 0.000 0.447 172 S N -3.670 111.528 115.700 -0.838 0.000 2.588 172 S HA 0.302 4.771 4.470 -0.001 0.000 0.269 172 S C 0.320 174.615 174.600 -0.509 0.000 1.157 172 S CA -0.341 57.395 58.200 -0.773 0.000 0.824 172 S CB 1.068 63.781 63.200 -0.812 0.000 1.126 172 S HN 0.078 nan 8.310 nan 0.000 0.464 173 D N 1.487 121.707 120.400 -0.301 0.000 2.097 173 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 173 D C 2.153 178.337 176.300 -0.193 0.000 0.984 173 D CA 1.578 55.454 54.000 -0.206 0.000 0.826 173 D CB -0.948 39.802 40.800 -0.083 0.000 0.973 173 D HN 0.583 nan 8.370 nan 0.000 0.460 174 V N 0.041 119.879 119.914 -0.125 0.000 2.332 174 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 174 V C 2.506 178.618 176.094 0.030 0.000 1.055 174 V CA 2.407 64.677 62.300 -0.049 0.000 1.038 174 V CB -1.952 29.864 31.823 -0.012 0.000 0.651 174 V HN 0.466 nan 8.190 nan 0.000 0.450 175 T N -0.607 113.930 114.554 -0.027 0.000 2.777 175 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 175 T C 2.029 176.536 174.700 -0.321 0.000 1.040 175 T CA 1.570 63.598 62.100 -0.119 0.000 1.141 175 T CB -0.513 68.320 68.868 -0.059 0.000 0.868 175 T HN 0.541 nan 8.240 nan 0.000 0.444 176 R N 0.854 121.132 120.500 -0.369 0.000 2.091 176 R HA -0.042 4.297 4.340 -0.001 0.000 0.238 176 R C 2.306 178.333 176.300 -0.456 0.000 1.136 176 R CA 1.519 57.375 56.100 -0.406 0.000 0.959 176 R CB -0.831 29.241 30.300 -0.380 0.000 0.856 176 R HN 0.339 nan 8.270 nan 0.000 0.437 177 V N 0.152 119.791 119.914 -0.457 0.000 2.295 177 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 177 V C 2.288 177.804 176.094 -0.964 0.000 1.049 177 V CA 2.123 64.003 62.300 -0.700 0.000 1.024 177 V CB -0.456 31.077 31.823 -0.483 0.000 0.648 177 V HN 0.392 nan 8.190 nan 0.000 0.447 178 S N -0.160 115.142 115.700 -0.664 0.000 2.359 178 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 178 S C 1.894 175.595 174.600 -1.498 0.000 1.035 178 S CA 1.550 59.235 58.200 -0.858 0.000 1.018 178 S CB -0.402 62.449 63.200 -0.583 0.000 0.876 178 S HN 0.352 nan 8.310 nan 0.000 0.448 179 L N 1.556 122.067 121.223 -1.186 0.000 2.042 179 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 179 L C 2.486 179.144 176.870 -0.354 0.000 1.076 179 L CA 1.856 56.259 54.840 -0.729 0.000 0.749 179 L CB -1.196 40.674 42.059 -0.315 0.000 0.893 179 L HN 0.297 nan 8.230 nan 0.000 0.432 180 A N -1.383 121.187 122.820 -0.416 0.000 1.933 180 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 180 A C 2.289 179.835 177.584 -0.062 0.000 1.175 180 A CA 1.614 53.509 52.037 -0.235 0.000 0.628 180 A CB -0.933 17.879 19.000 -0.315 0.000 0.814 180 A HN 0.458 nan 8.150 nan 0.000 0.444 181 F N -1.955 117.766 119.950 -0.382 0.000 2.259 181 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 181 F C 2.279 178.063 175.800 -0.027 0.000 1.088 181 F CA 0.054 57.804 58.000 -0.417 0.000 1.358 181 F CB -0.250 38.328 39.000 -0.703 0.000 1.040 181 F HN 0.332 nan 8.300 nan 0.000 0.505 182 W N 0.800 122.115 121.300 0.024 0.000 2.358 182 W HA -0.049 4.611 4.660 -0.001 0.000 0.303 182 W C 2.530 178.940 176.519 -0.183 0.000 1.208 182 W CA 1.086 58.395 57.345 -0.059 0.000 1.274 182 W CB -1.750 27.665 29.460 -0.075 0.000 1.138 182 W HN -0.035 nan 8.180 nan 0.000 0.515 183 G N -0.911 107.774 108.800 -0.191 0.000 2.403 183 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 183 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 183 G C 1.468 176.493 174.900 0.208 0.000 1.154 183 G CA 0.506 45.415 45.100 -0.318 0.000 0.784 183 G HN 0.130 nan 8.290 nan 0.000 0.538 184 F N 1.752 121.758 119.950 0.094 0.000 2.186 184 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 184 F C 2.140 177.968 175.800 0.047 0.000 1.090 184 F CA 1.350 59.412 58.000 0.103 0.000 1.307 184 F CB 0.042 39.139 39.000 0.161 0.000 1.019 184 F HN 0.068 nan 8.300 nan 0.000 0.489 185 D N -0.123 120.387 120.400 0.183 0.000 2.178 185 D HA -0.133 4.507 4.640 -0.001 0.000 0.202 185 D C 2.238 178.594 176.300 0.092 0.000 0.974 185 D CA 0.843 54.871 54.000 0.047 0.000 0.841 185 D CB -0.095 40.731 40.800 0.044 0.000 0.953 185 D HN 0.109 nan 8.370 nan 0.000 0.478 186 K N 0.456 120.916 120.400 0.101 0.000 2.025 186 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 186 K C 2.133 178.681 176.600 -0.086 0.000 1.049 186 K CA 0.280 56.612 56.287 0.076 0.000 0.933 186 K CB -0.596 31.986 32.500 0.138 0.000 0.714 186 K HN 0.200 nan 8.250 nan 0.000 0.438 187 I N 2.259 122.673 120.570 -0.260 0.000 2.286 187 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 187 I C 1.884 177.731 176.117 -0.449 0.000 1.115 187 I CA 1.596 62.550 61.300 -0.577 0.000 1.392 187 I CB -0.410 36.835 38.000 -1.258 0.000 1.065 187 I HN 0.118 nan 8.210 nan 0.000 0.418 188 D N 0.565 120.722 120.400 -0.405 0.000 2.104 188 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 188 D C 2.179 178.397 176.300 -0.137 0.000 0.994 188 D CA 1.962 55.781 54.000 -0.302 0.000 0.830 188 D CB -0.280 40.398 40.800 -0.203 0.000 0.959 188 D HN 0.492 nan 8.370 nan 0.000 0.452 189 I N 0.611 121.164 120.570 -0.028 0.000 2.208 189 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 189 I C 2.560 178.583 176.117 -0.157 0.000 1.097 189 I CA 1.155 62.453 61.300 -0.003 0.000 1.363 189 I CB -0.323 37.723 38.000 0.078 0.000 1.051 189 I HN 0.017 nan 8.210 nan 0.000 0.413 190 A N 0.199 122.870 122.820 -0.248 0.000 1.908 190 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 190 A C 2.256 179.617 177.584 -0.372 0.000 1.181 190 A CA 1.718 53.534 52.037 -0.370 0.000 0.627 190 A CB -0.634 18.150 19.000 -0.360 0.000 0.818 190 A HN 0.486 nan 8.150 nan 0.000 0.445 191 Q N -1.337 118.268 119.800 -0.325 0.000 2.167 191 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 191 Q C 2.027 177.879 176.000 -0.247 0.000 0.970 191 Q CA 1.267 56.888 55.803 -0.303 0.000 0.855 191 Q CB -0.189 28.355 28.738 -0.322 0.000 0.911 191 Q HN 0.534 nan 8.270 nan 0.000 0.438 192 M N -0.226 119.257 119.600 -0.194 0.000 2.319 192 M HA -0.054 4.425 4.480 -0.001 0.000 0.265 192 M C 1.977 178.083 176.300 -0.324 0.000 1.068 192 M CA 1.189 56.387 55.300 -0.170 0.000 1.118 192 M CB -0.416 32.230 32.600 0.075 0.000 1.395 192 M HN 0.259 nan 8.290 nan 0.000 0.435 193 I N -0.187 120.215 120.570 -0.279 0.000 2.286 193 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 193 I C 2.575 178.522 176.117 -0.283 0.000 1.104 193 I CA 1.031 62.137 61.300 -0.323 0.000 1.397 193 I CB -0.332 37.287 38.000 -0.635 0.000 1.072 193 I HN 0.257 nan 8.210 nan 0.000 0.417 194 Q N 1.369 120.994 119.800 -0.291 0.000 2.123 194 Q HA -0.178 4.162 4.340 -0.001 0.000 0.199 194 Q C 2.110 178.018 176.000 -0.153 0.000 0.966 194 Q CA 1.576 57.251 55.803 -0.213 0.000 0.845 194 Q CB -0.453 28.140 28.738 -0.241 0.000 0.907 194 Q HN 0.508 nan 8.270 nan 0.000 0.439 195 L N 0.394 121.503 121.223 -0.191 0.000 2.042 195 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 195 L C 2.358 179.135 176.870 -0.155 0.000 1.076 195 L CA 2.226 56.988 54.840 -0.131 0.000 0.749 195 L CB -0.388 41.611 42.059 -0.100 0.000 0.893 195 L HN 0.439 nan 8.230 nan 0.000 0.432 196 E N -0.362 119.622 120.200 -0.359 0.000 2.077 196 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 196 E C 2.282 178.869 176.600 -0.021 0.000 0.989 196 E CA 1.257 57.509 56.400 -0.246 0.000 0.800 196 E CB -0.040 29.476 29.700 -0.306 0.000 0.746 196 E HN 0.492 nan 8.360 nan 0.000 0.452 197 R N -0.394 120.103 120.500 -0.005 0.000 2.092 197 R HA -0.065 4.275 4.340 -0.001 0.000 0.231 197 R C 2.514 178.861 176.300 0.079 0.000 1.119 197 R CA 1.047 57.207 56.100 0.101 0.000 0.970 197 R CB -0.386 30.022 30.300 0.180 0.000 0.864 197 R HN 0.249 nan 8.270 nan 0.000 0.440 198 G N 0.507 109.338 108.800 0.052 0.000 2.422 198 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 198 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 198 G C 1.180 176.117 174.900 0.061 0.000 1.140 198 G CA 0.161 45.298 45.100 0.061 0.000 0.775 198 G HN 0.243 nan 8.290 nan 0.000 0.545 199 F N 1.231 121.127 119.950 -0.090 0.000 2.113 199 F HA 0.113 4.639 4.527 -0.001 0.000 0.297 199 F C 2.401 178.104 175.800 -0.161 0.000 1.103 199 F CA 0.921 58.864 58.000 -0.096 0.000 1.248 199 F CB -0.290 38.662 39.000 -0.080 0.000 0.999 199 F HN 0.031 nan 8.300 nan 0.000 0.475 200 L N 0.039 121.046 121.223 -0.360 0.000 2.079 200 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 200 L C 2.769 179.279 176.870 -0.600 0.000 1.081 200 L CA 1.211 55.617 54.840 -0.722 0.000 0.752 200 L CB -1.186 40.089 42.059 -1.307 0.000 0.896 200 L HN 0.257 nan 8.230 nan 0.000 0.433 201 A N -0.142 122.502 122.820 -0.293 0.000 1.972 201 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 201 A C 2.328 179.874 177.584 -0.064 0.000 1.169 201 A CA 1.627 53.686 52.037 0.035 0.000 0.635 201 A CB -0.283 18.813 19.000 0.159 0.000 0.810 201 A HN 0.346 nan 8.150 nan 0.000 0.446 202 K N -0.427 119.876 120.400 -0.161 0.000 2.076 202 K HA 0.032 4.351 4.320 -0.001 0.000 0.204 202 K C 1.723 178.194 176.600 -0.216 0.000 1.051 202 K CA 1.521 57.713 56.287 -0.159 0.000 0.949 202 K CB -0.240 32.173 32.500 -0.146 0.000 0.726 202 K HN 0.786 nan 8.250 nan 0.000 0.443 203 I N -2.459 117.886 120.570 -0.375 0.000 3.860 203 I HA 0.103 4.273 4.170 -0.001 0.000 0.319 203 I C -0.078 175.922 176.117 -0.195 0.000 1.279 203 I CA -0.093 61.015 61.300 -0.321 0.000 1.220 203 I CB 0.714 38.413 38.000 -0.502 0.000 1.027 203 I HN -0.304 nan 8.210 nan 0.000 0.428 204 V N 3.278 123.093 119.914 -0.166 0.000 2.349 204 V HA 0.438 4.557 4.120 -0.001 0.000 0.284 204 V C -2.416 173.695 176.094 0.029 0.000 1.014 204 V CA -1.501 60.767 62.300 -0.055 0.000 0.826 204 V CB 1.129 32.922 31.823 -0.051 0.000 1.009 204 V HN 0.038 nan 8.190 nan 0.000 0.431 205 P HA 0.264 nan 4.420 nan 0.000 0.264 205 P C 1.066 178.408 177.300 0.069 0.000 1.193 205 P CA 1.334 64.457 63.100 0.037 0.000 0.763 205 P CB 0.792 32.504 31.700 0.020 0.000 0.810 206 G N 2.447 111.286 108.800 0.066 0.000 2.225 206 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 206 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 206 G C 0.071 175.016 174.900 0.075 0.000 0.988 206 G CA -0.444 44.689 45.100 0.055 0.000 0.625 206 G HN 0.537 nan 8.290 nan 0.000 0.527 207 F N 2.607 122.547 119.950 -0.017 0.000 2.472 207 F HA 0.522 5.048 4.527 -0.001 0.000 0.364 207 F C 0.204 175.991 175.800 -0.022 0.000 1.090 207 F CA -0.572 57.417 58.000 -0.017 0.000 1.188 207 F CB 0.846 39.836 39.000 -0.018 0.000 1.105 207 F HN 0.033 nan 8.300 nan 0.000 0.536 208 D N 5.606 125.864 120.400 -0.237 0.000 2.317 208 D HA 0.050 4.689 4.640 -0.001 0.000 0.234 208 D C 0.737 176.993 176.300 -0.074 0.000 1.112 208 D CA -0.268 53.666 54.000 -0.110 0.000 0.840 208 D CB 1.073 41.778 40.800 -0.158 0.000 1.078 208 D HN 0.793 nan 8.370 nan 0.000 0.486 209 E N 1.701 121.960 120.200 0.099 0.000 2.478 209 E HA -0.049 4.300 4.350 -0.001 0.000 0.198 209 E C 0.577 177.194 176.600 0.027 0.000 1.046 209 E CA -0.225 56.250 56.400 0.124 0.000 0.870 209 E CB 0.132 29.904 29.700 0.119 0.000 0.818 209 E HN 0.179 nan 8.360 nan 0.000 0.527 210 S N 1.090 116.783 115.700 -0.012 0.000 2.558 210 S HA -0.049 4.420 4.470 -0.001 0.000 0.291 210 S C 1.226 175.812 174.600 -0.024 0.000 1.306 210 S CA 0.430 58.616 58.200 -0.023 0.000 1.056 210 S CB 0.917 64.097 63.200 -0.035 0.000 0.836 210 S HN 0.431 nan 8.310 nan 0.000 0.504 211 T N 2.853 117.405 114.554 -0.004 0.000 3.160 211 T HA 0.165 4.515 4.350 -0.001 0.000 0.257 211 T C 1.854 176.576 174.700 0.038 0.000 1.147 211 T CA 0.565 62.690 62.100 0.041 0.000 1.064 211 T CB -0.427 68.495 68.868 0.090 0.000 0.949 211 T HN 0.729 nan 8.240 nan 0.000 0.526 212 A N 1.793 124.607 122.820 -0.010 0.000 1.869 212 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 212 A C 2.535 180.084 177.584 -0.059 0.000 1.203 212 A CA 2.158 54.174 52.037 -0.035 0.000 0.638 212 A CB -1.355 17.619 19.000 -0.044 0.000 0.831 212 A HN 0.419 nan 8.150 nan 0.000 0.450 213 V N 1.181 121.050 119.914 -0.075 0.000 2.233 213 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 213 V C 0.019 176.057 176.094 -0.094 0.000 1.050 213 V CA 2.510 64.749 62.300 -0.102 0.000 1.010 213 V CB -1.596 30.141 31.823 -0.143 0.000 0.637 213 V HN 0.530 nan 8.190 nan 0.000 0.444 214 P HA -0.170 nan 4.420 nan 0.000 0.221 214 P C 1.516 178.794 177.300 -0.037 0.000 1.150 214 P CA 1.487 64.583 63.100 -0.006 0.000 0.800 214 P CB 0.067 31.806 31.700 0.064 0.000 0.787 215 K N 0.457 120.778 120.400 -0.132 0.000 2.062 215 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 215 K C 2.201 178.637 176.600 -0.275 0.000 1.051 215 K CA 1.245 57.208 56.287 -0.539 0.000 0.941 215 K CB -0.523 31.744 32.500 -0.387 0.000 0.719 215 K HN -0.077 nan 8.250 nan 0.000 0.440 216 A N 1.041 123.776 122.820 -0.142 0.000 1.972 216 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 216 A C 1.941 179.494 177.584 -0.052 0.000 1.169 216 A CA 1.895 53.877 52.037 -0.091 0.000 0.635 216 A CB -0.516 18.439 19.000 -0.076 0.000 0.810 216 A HN 0.489 nan 8.150 nan 0.000 0.446 217 E N -0.585 119.597 120.200 -0.030 0.000 2.072 217 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 217 E C 1.834 178.539 176.600 0.176 0.000 0.985 217 E CA 1.385 57.820 56.400 0.057 0.000 0.801 217 E CB -0.444 29.276 29.700 0.033 0.000 0.750 217 E HN 0.736 nan 8.360 nan 0.000 0.452 218 W N 1.042 122.281 121.300 -0.102 0.000 2.379 218 W HA -0.180 4.479 4.660 -0.001 0.000 0.307 218 W C 1.791 178.260 176.519 -0.083 0.000 1.200 218 W CA 2.556 59.840 57.345 -0.103 0.000 1.297 218 W CB -0.509 28.740 29.460 -0.353 0.000 1.140 218 W HN 0.283 nan 8.180 nan 0.000 0.507 219 T N -1.658 112.824 114.554 -0.120 0.000 2.985 219 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 219 T C 0.964 175.570 174.700 -0.156 0.000 1.076 219 T CA 1.483 63.465 62.100 -0.197 0.000 1.135 219 T CB -0.458 68.346 68.868 -0.107 0.000 0.890 219 T HN 0.146 nan 8.240 nan 0.000 0.480 220 N N 0.289 118.933 118.700 -0.093 0.000 2.143 220 N HA 0.348 5.087 4.740 -0.001 0.000 0.222 220 N C 0.752 176.243 175.510 -0.031 0.000 1.264 220 N CA -0.058 52.953 53.050 -0.065 0.000 0.897 220 N CB 0.873 39.328 38.487 -0.052 0.000 1.092 220 N HN 0.497 nan 8.380 nan 0.000 0.516 221 G N 0.083 108.886 108.800 0.006 0.000 2.616 221 G HA2 0.107 4.066 3.960 -0.001 0.000 0.268 221 G HA3 0.107 4.066 3.960 -0.001 0.000 0.268 221 G C 0.538 175.465 174.900 0.046 0.000 1.213 221 G CA -0.158 44.975 45.100 0.056 0.000 0.926 221 G HN -0.016 nan 8.290 nan 0.000 0.523 222 E N -0.513 119.721 120.200 0.055 0.000 2.166 222 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 222 E C 2.849 179.468 176.600 0.032 0.000 0.967 222 E CA 0.213 56.629 56.400 0.027 0.000 0.840 222 E CB -0.426 29.280 29.700 0.011 0.000 0.795 222 E HN 0.204 nan 8.360 nan 0.000 0.470 223 V N 0.594 120.522 119.914 0.024 0.000 2.392 223 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 223 V C 1.335 177.434 176.094 0.008 0.000 1.059 223 V CA 1.623 63.876 62.300 -0.079 0.000 1.051 223 V CB -0.504 31.153 31.823 -0.277 0.000 0.658 223 V HN 0.285 nan 8.190 nan 0.000 0.455 224 Y N -1.080 119.371 120.300 0.251 0.000 2.607 224 Y HA 0.216 4.765 4.550 -0.001 0.000 0.266 224 Y C 1.963 177.811 175.900 -0.086 0.000 1.178 224 Y CA -0.159 58.090 58.100 0.248 0.000 1.226 224 Y CB 0.186 38.904 38.460 0.430 0.000 1.144 224 Y HN 0.092 nan 8.280 nan 0.000 0.528 225 K N 0.225 120.646 120.400 0.035 0.000 1.973 225 K HA -0.159 4.160 4.320 -0.001 0.000 0.212 225 K C 1.869 178.396 176.600 -0.122 0.000 1.047 225 K CA 1.934 58.167 56.287 -0.090 0.000 0.937 225 K CB -0.104 32.363 32.500 -0.054 0.000 0.721 225 K HN 0.166 nan 8.250 nan 0.000 0.440 226 S N 0.575 116.240 115.700 -0.058 0.000 2.423 226 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 226 S C 1.886 176.420 174.600 -0.110 0.000 1.014 226 S CA 0.906 59.064 58.200 -0.070 0.000 0.965 226 S CB -0.119 63.063 63.200 -0.029 0.000 0.785 226 S HN 0.495 nan 8.310 nan 0.000 0.495 227 A N 2.270 125.020 122.820 -0.116 0.000 1.858 227 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 227 A C 2.081 179.608 177.584 -0.094 0.000 1.190 227 A CA 1.714 53.668 52.037 -0.138 0.000 0.617 227 A CB -0.623 18.433 19.000 0.092 0.000 0.827 227 A HN 0.454 nan 8.150 nan 0.000 0.443 228 R N -0.297 119.954 120.500 -0.415 0.000 2.091 228 R HA -0.084 4.255 4.340 -0.001 0.000 0.238 228 R C 1.981 178.150 176.300 -0.218 0.000 1.136 228 R CA 1.580 57.322 56.100 -0.597 0.000 0.959 228 R CB -0.437 29.112 30.300 -1.252 0.000 0.856 228 R HN 0.531 nan 8.270 nan 0.000 0.437 229 L N 0.189 121.294 121.223 -0.196 0.000 2.046 229 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 229 L C 2.740 179.567 176.870 -0.072 0.000 1.077 229 L CA 1.299 56.072 54.840 -0.112 0.000 0.747 229 L CB -0.589 41.414 42.059 -0.092 0.000 0.896 229 L HN 0.335 nan 8.230 nan 0.000 0.432 230 A N -0.270 122.478 122.820 -0.121 0.000 1.877 230 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 230 A C 2.347 179.751 177.584 -0.300 0.000 1.186 230 A CA 1.690 53.621 52.037 -0.177 0.000 0.620 230 A CB -0.813 17.941 19.000 -0.410 0.000 0.822 230 A HN 0.172 nan 8.150 nan 0.000 0.443 231 V N 0.215 119.960 119.914 -0.282 0.000 2.295 231 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 231 V C 2.408 178.521 176.094 0.031 0.000 1.049 231 V CA 2.370 64.597 62.300 -0.121 0.000 1.024 231 V CB -0.900 31.040 31.823 0.195 0.000 0.648 231 V HN 0.649 nan 8.190 nan 0.000 0.447 232 E N 0.115 120.345 120.200 0.050 0.000 2.110 232 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 232 E C 2.281 178.857 176.600 -0.040 0.000 0.988 232 E CA 1.209 57.611 56.400 0.003 0.000 0.804 232 E CB -0.440 29.234 29.700 -0.044 0.000 0.745 232 E HN 0.668 nan 8.360 nan 0.000 0.458 233 G N 1.090 109.895 108.800 0.008 0.000 2.404 233 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.214 233 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.214 233 G C 1.565 176.480 174.900 0.025 0.000 1.189 233 G CA 0.295 45.472 45.100 0.128 0.000 0.789 233 G HN 0.071 nan 8.290 nan 0.000 0.533 234 L N -0.919 120.117 121.223 -0.312 0.000 2.042 234 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 234 L C 2.638 179.359 176.870 -0.248 0.000 1.076 234 L CA 1.308 55.779 54.840 -0.615 0.000 0.749 234 L CB -0.322 41.273 42.059 -0.774 0.000 0.893 234 L HN 0.447 nan 8.230 nan 0.000 0.432 235 W N 0.714 121.825 121.300 -0.316 0.000 2.418 235 W HA -0.147 4.512 4.660 -0.001 0.000 0.319 235 W C 2.326 178.697 176.519 -0.248 0.000 1.183 235 W CA 1.212 58.396 57.345 -0.269 0.000 1.327 235 W CB -0.450 28.885 29.460 -0.208 0.000 1.163 235 W HN 0.087 nan 8.180 nan 0.000 0.479 236 Q N 0.012 119.661 119.800 -0.252 0.000 2.408 236 Q HA 0.007 4.346 4.340 -0.001 0.000 0.205 236 Q C 1.412 177.299 176.000 -0.189 0.000 0.919 236 Q CA 0.751 56.325 55.803 -0.382 0.000 0.932 236 Q CB 0.246 28.630 28.738 -0.591 0.000 1.058 236 Q HN 0.463 nan 8.270 nan 0.000 0.517 237 E N 0.159 120.335 120.200 -0.041 0.000 2.476 237 E HA 0.116 4.465 4.350 -0.001 0.000 0.199 237 E C 0.108 176.835 176.600 0.211 0.000 1.021 237 E CA 0.027 56.504 56.400 0.128 0.000 0.907 237 E CB 1.190 30.979 29.700 0.150 0.000 0.974 237 E HN -0.035 nan 8.360 nan 0.000 0.489 238 V N 1.721 121.673 119.914 0.063 0.000 2.394 238 V HA 0.189 4.308 4.120 -0.001 0.000 0.282 238 V C 0.056 176.137 176.094 -0.023 0.000 1.031 238 V CA -0.283 62.061 62.300 0.074 0.000 0.881 238 V CB 0.811 32.595 31.823 -0.064 0.000 0.982 238 V HN 0.026 nan 8.190 nan 0.000 0.451 239 F N 1.176 121.123 119.950 -0.005 0.000 2.682 239 F HA 0.312 4.839 4.527 -0.001 0.000 0.308 239 F C 0.870 176.692 175.800 0.037 0.000 1.093 239 F CA -0.374 57.637 58.000 0.018 0.000 1.244 239 F CB 0.582 39.593 39.000 0.020 0.000 1.052 239 F HN 0.432 nan 8.300 nan 0.000 0.573 240 D N 0.624 121.095 120.400 0.119 0.000 2.373 240 D HA -0.005 4.634 4.640 -0.001 0.000 0.227 240 D C 1.238 177.518 176.300 -0.033 0.000 1.091 240 D CA -0.574 53.450 54.000 0.041 0.000 0.840 240 D CB 0.619 41.395 40.800 -0.041 0.000 1.060 240 D HN 0.290 nan 8.370 nan 0.000 0.502 241 W N 4.406 125.697 121.300 -0.015 0.000 2.331 241 W HA -0.173 4.486 4.660 -0.001 0.000 0.291 241 W C 0.532 177.065 176.519 0.023 0.000 1.214 241 W CA 0.231 57.559 57.345 -0.028 0.000 1.228 241 W CB -0.804 28.641 29.460 -0.025 0.000 1.135 241 W HN 0.282 nan 8.180 nan 0.000 0.537 242 N N 1.189 119.592 118.700 -0.495 0.000 2.250 242 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 242 N C 1.772 177.116 175.510 -0.277 0.000 1.017 242 N CA 1.620 54.529 53.050 -0.235 0.000 0.866 242 N CB -0.578 37.793 38.487 -0.193 0.000 0.985 242 N HN 0.417 nan 8.380 nan 0.000 0.429 243 E N 0.902 120.650 120.200 -0.754 0.000 2.085 243 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 243 E C 1.566 177.796 176.600 -0.617 0.000 0.994 243 E CA 1.151 56.737 56.400 -1.356 0.000 0.801 243 E CB 0.193 29.025 29.700 -1.446 0.000 0.743 243 E HN 0.168 nan 8.360 nan 0.000 0.453 244 S N 0.693 116.156 115.700 -0.395 0.000 2.351 244 S HA -0.196 4.273 4.470 -0.001 0.000 0.220 244 S C 2.121 176.554 174.600 -0.279 0.000 1.035 244 S CA 1.182 59.178 58.200 -0.340 0.000 1.031 244 S CB -0.459 62.596 63.200 -0.242 0.000 0.928 244 S HN 0.503 nan 8.310 nan 0.000 0.433 245 A N 1.129 123.909 122.820 -0.066 0.000 1.883 245 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 245 A C 1.973 179.569 177.584 0.020 0.000 1.186 245 A CA 1.697 53.831 52.037 0.161 0.000 0.624 245 A CB -0.962 18.396 19.000 0.598 0.000 0.822 245 A HN 0.493 nan 8.150 nan 0.000 0.444 246 F N 1.276 121.000 119.950 -0.376 0.000 2.102 246 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 246 F C 2.508 178.167 175.800 -0.236 0.000 1.105 246 F CA 2.015 59.694 58.000 -0.534 0.000 1.239 246 F CB -0.271 38.367 39.000 -0.602 0.000 0.991 246 F HN 0.192 nan 8.300 nan 0.000 0.474 247 S N -0.132 115.466 115.700 -0.170 0.000 2.383 247 S HA -0.130 4.340 4.470 -0.001 0.000 0.227 247 S C 2.137 176.506 174.600 -0.384 0.000 1.026 247 S CA 1.170 59.195 58.200 -0.291 0.000 0.981 247 S CB -0.477 62.398 63.200 -0.541 0.000 0.818 247 S HN 0.259 nan 8.310 nan 0.000 0.472 248 V N 1.719 121.381 119.914 -0.420 0.000 2.270 248 V HA -0.147 3.972 4.120 -0.001 0.000 0.245 248 V C 2.171 178.049 176.094 -0.360 0.000 1.043 248 V CA 1.583 63.642 62.300 -0.400 0.000 1.014 248 V CB -0.607 30.878 31.823 -0.564 0.000 0.645 248 V HN 0.551 nan 8.190 nan 0.000 0.447 249 H N -0.374 118.583 119.070 -0.189 0.000 2.482 249 H HA 0.246 4.801 4.556 -0.001 0.000 0.286 249 H C 1.968 177.085 175.328 -0.353 0.000 1.017 249 H CA 1.327 57.247 56.048 -0.214 0.000 1.322 249 H CB 0.131 29.710 29.762 -0.305 0.000 1.426 249 H HN 0.464 nan 8.280 nan 0.000 0.546 250 A N 0.391 122.952 122.820 -0.432 0.000 2.430 250 A HA 0.358 4.677 4.320 -0.001 0.000 0.243 250 A C 1.474 178.814 177.584 -0.408 0.000 1.254 250 A CA 0.065 51.706 52.037 -0.659 0.000 0.914 250 A CB 0.429 18.995 19.000 -0.723 0.000 0.998 250 A HN 0.132 nan 8.150 nan 0.000 0.515 251 V N -2.640 117.094 119.914 -0.300 0.000 4.478 251 V HA 0.035 4.154 4.120 -0.001 0.000 0.161 251 V C 1.653 177.637 176.094 -0.184 0.000 1.207 251 V CA 0.591 62.792 62.300 -0.164 0.000 1.271 251 V CB -1.200 30.609 31.823 -0.023 0.000 1.593 251 V HN 0.440 nan 8.190 nan 0.000 0.573 252 Y N 1.588 121.775 120.300 -0.189 0.000 2.070 252 Y HA -0.294 4.255 4.550 -0.001 0.000 0.280 252 Y C 2.390 178.295 175.900 0.008 0.000 1.148 252 Y CA 2.754 60.797 58.100 -0.096 0.000 1.125 252 Y CB -0.072 38.317 38.460 -0.118 0.000 0.975 252 Y HN 0.475 nan 8.280 nan 0.000 0.492 253 D N -0.266 120.097 120.400 -0.062 0.000 2.183 253 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 253 D C 2.093 178.408 176.300 0.024 0.000 0.969 253 D CA 1.178 55.168 54.000 -0.017 0.000 0.842 253 D CB -0.307 40.602 40.800 0.181 0.000 0.957 253 D HN 0.443 nan 8.370 nan 0.000 0.484 254 A N -0.434 122.409 122.820 0.040 0.000 2.019 254 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 254 A C 2.150 179.693 177.584 -0.068 0.000 1.164 254 A CA 0.938 53.021 52.037 0.076 0.000 0.644 254 A CB -0.337 18.576 19.000 -0.144 0.000 0.805 254 A HN 0.334 nan 8.150 nan 0.000 0.449 255 L N -3.362 117.734 121.223 -0.212 0.000 2.379 255 L HA 0.170 4.509 4.340 -0.001 0.000 0.190 255 L C 2.284 179.097 176.870 -0.095 0.000 1.111 255 L CA 0.695 55.410 54.840 -0.208 0.000 0.820 255 L CB -0.598 41.215 42.059 -0.410 0.000 1.046 255 L HN 0.381 nan 8.230 nan 0.000 0.485 256 F N 1.091 120.849 119.950 -0.320 0.000 2.084 256 F HA -0.070 4.457 4.527 -0.001 0.000 0.296 256 F C 2.181 177.874 175.800 -0.178 0.000 1.111 256 F CA 1.718 59.548 58.000 -0.284 0.000 1.224 256 F CB -0.715 37.954 39.000 -0.552 0.000 0.991 256 F HN 0.004 nan 8.300 nan 0.000 0.471 257 G N -0.274 108.411 108.800 -0.192 0.000 2.446 257 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 257 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 257 G C 1.519 176.302 174.900 -0.195 0.000 1.168 257 G CA 0.721 45.781 45.100 -0.066 0.000 0.771 257 G HN 0.347 nan 8.290 nan 0.000 0.551 258 Q N -0.537 119.110 119.800 -0.255 0.000 2.124 258 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 258 Q C 2.228 178.106 176.000 -0.204 0.000 0.977 258 Q CA 0.826 56.448 55.803 -0.301 0.000 0.850 258 Q CB -0.426 28.114 28.738 -0.329 0.000 0.901 258 Q HN 0.561 nan 8.270 nan 0.000 0.429 259 F N 0.813 120.605 119.950 -0.264 0.000 2.075 259 F HA -0.202 4.324 4.527 -0.001 0.000 0.297 259 F C 2.200 177.851 175.800 -0.249 0.000 1.113 259 F CA 1.056 58.935 58.000 -0.202 0.000 1.218 259 F CB -0.299 38.587 39.000 -0.189 0.000 0.984 259 F HN -0.197 nan 8.300 nan 0.000 0.472 260 V N 1.016 120.608 119.914 -0.537 0.000 2.261 260 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 260 V C 2.524 178.473 176.094 -0.241 0.000 1.047 260 V CA 2.376 64.289 62.300 -0.645 0.000 1.015 260 V CB -0.713 30.439 31.823 -1.118 0.000 0.642 260 V HN 0.273 nan 8.190 nan 0.000 0.446 261 R N -0.515 119.829 120.500 -0.260 0.000 2.061 261 R HA -0.094 4.245 4.340 -0.001 0.000 0.230 261 R C 2.583 178.841 176.300 -0.070 0.000 1.140 261 R CA 1.668 57.736 56.100 -0.053 0.000 0.940 261 R CB -0.351 29.960 30.300 0.019 0.000 0.839 261 R HN 0.365 nan 8.270 nan 0.000 0.429 262 R N 0.515 120.926 120.500 -0.148 0.000 2.080 262 R HA -0.051 4.288 4.340 -0.001 0.000 0.222 262 R C 1.555 177.740 176.300 -0.191 0.000 1.107 262 R CA 1.030 57.044 56.100 -0.142 0.000 0.980 262 R CB 0.290 30.511 30.300 -0.132 0.000 0.879 262 R HN 0.100 nan 8.270 nan 0.000 0.439 263 E N -0.797 119.199 120.200 -0.339 0.000 2.385 263 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 263 E C 0.984 177.329 176.600 -0.425 0.000 1.013 263 E CA 0.503 56.635 56.400 -0.446 0.000 0.866 263 E CB 0.199 29.509 29.700 -0.649 0.000 0.832 263 E HN 0.292 nan 8.360 nan 0.000 0.500 264 F N -0.783 118.861 119.950 -0.510 0.000 2.484 264 F HA 0.112 4.638 4.527 -0.001 0.000 0.268 264 F C 1.724 177.326 175.800 -0.330 0.000 0.965 264 F CA 0.206 57.968 58.000 -0.397 0.000 1.119 264 F CB -0.265 38.493 39.000 -0.403 0.000 1.153 264 F HN -0.191 nan 8.300 nan 0.000 0.689 265 F N 0.975 121.068 119.950 0.238 0.000 2.113 265 F HA -0.154 4.372 4.527 -0.001 0.000 0.297 265 F C 2.570 178.326 175.800 -0.074 0.000 1.103 265 F CA 1.659 59.732 58.000 0.122 0.000 1.248 265 F CB -0.818 38.120 39.000 -0.103 0.000 0.999 265 F HN 0.097 nan 8.300 nan 0.000 0.475 266 Q N 0.714 120.522 119.800 0.014 0.000 2.079 266 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 266 Q C 2.262 178.203 176.000 -0.097 0.000 0.974 266 Q CA 1.558 57.328 55.803 -0.055 0.000 0.840 266 Q CB -0.231 28.464 28.738 -0.072 0.000 0.898 266 Q HN 0.258 nan 8.270 nan 0.000 0.430 267 R N -0.894 119.521 120.500 -0.141 0.000 2.090 267 R HA -0.003 4.336 4.340 -0.001 0.000 0.228 267 R C 1.777 177.933 176.300 -0.239 0.000 1.110 267 R CA 1.292 57.286 56.100 -0.176 0.000 0.973 267 R CB 0.014 30.204 30.300 -0.182 0.000 0.869 267 R HN 0.342 nan 8.270 nan 0.000 0.440 268 L N -0.904 120.125 121.223 -0.322 0.000 2.408 268 L HA 0.233 4.572 4.340 -0.001 0.000 0.215 268 L C 2.468 179.015 176.870 -0.539 0.000 1.081 268 L CA 0.452 55.028 54.840 -0.440 0.000 0.840 268 L CB -0.252 41.440 42.059 -0.612 0.000 1.002 268 L HN 0.167 nan 8.230 nan 0.000 0.468 269 A N 1.307 123.896 122.820 -0.385 0.000 1.948 269 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 269 A C -0.178 177.194 177.584 -0.353 0.000 1.177 269 A CA 1.779 53.565 52.037 -0.419 0.000 0.636 269 A CB -1.699 17.440 19.000 0.231 0.000 0.815 269 A HN 0.254 nan 8.150 nan 0.000 0.449 270 P HA -0.136 nan 4.420 nan 0.000 0.219 270 P C 1.164 178.294 177.300 -0.283 0.000 1.146 270 P CA 1.053 64.041 63.100 -0.186 0.000 0.808 270 P CB -0.104 31.505 31.700 -0.152 0.000 0.779 271 R N -1.916 118.309 120.500 -0.459 0.000 2.316 271 R HA 0.062 4.401 4.340 -0.001 0.000 0.202 271 R C 0.544 176.312 176.300 -0.887 0.000 1.029 271 R CA 0.716 56.418 56.100 -0.663 0.000 1.018 271 R CB -0.390 29.413 30.300 -0.827 0.000 0.888 271 R HN 0.291 nan 8.270 nan 0.000 0.471 272 F N -0.379 119.286 119.950 -0.475 0.000 2.791 272 F HA 0.311 4.837 4.527 -0.001 0.000 0.308 272 F C 1.140 176.847 175.800 -0.155 0.000 1.138 272 F CA -0.234 57.549 58.000 -0.361 0.000 1.294 272 F CB 1.120 39.741 39.000 -0.632 0.000 0.975 272 F HN 0.052 nan 8.300 nan 0.000 0.512 273 G N 1.348 110.134 108.800 -0.024 0.000 2.249 273 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.273 273 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.273 273 G C -0.435 174.549 174.900 0.139 0.000 1.036 273 G CA 0.397 45.529 45.100 0.053 0.000 0.824 273 G HN 0.408 nan 8.290 nan 0.000 0.504 274 D N -0.255 120.216 120.400 0.119 0.000 2.472 274 D HA 0.374 5.014 4.640 -0.001 0.000 0.234 274 D C 0.996 177.412 176.300 0.195 0.000 1.088 274 D CA -0.876 53.263 54.000 0.232 0.000 0.882 274 D CB 0.038 41.050 40.800 0.354 0.000 1.037 274 D HN 0.023 nan 8.370 nan 0.000 0.520 275 N N 3.588 122.440 118.700 0.254 0.000 2.280 275 N HA 0.036 4.776 4.740 -0.001 0.000 0.192 275 N C 1.402 177.060 175.510 0.246 0.000 1.109 275 N CA -0.165 53.022 53.050 0.229 0.000 0.855 275 N CB 0.650 39.300 38.487 0.271 0.000 0.974 275 N HN 0.498 nan 8.380 nan 0.000 0.482 276 L N 0.781 122.146 121.223 0.237 0.000 2.023 276 L HA -0.088 4.251 4.340 -0.001 0.000 0.205 276 L C 1.709 178.756 176.870 0.296 0.000 1.073 276 L CA 1.307 56.244 54.840 0.162 0.000 0.745 276 L CB -0.566 41.529 42.059 0.060 0.000 0.900 276 L HN 0.080 nan 8.230 nan 0.000 0.435 277 T N 0.419 115.125 114.554 0.254 0.000 2.746 277 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 277 T C -0.731 174.028 174.700 0.099 0.000 1.039 277 T CA 1.328 63.527 62.100 0.164 0.000 1.142 277 T CB -1.187 67.657 68.868 -0.041 0.000 0.866 277 T HN 0.271 nan 8.240 nan 0.000 0.444 278 P HA -0.027 nan 4.420 nan 0.000 0.219 278 P C 1.162 178.417 177.300 -0.076 0.000 1.146 278 P CA 0.590 63.680 63.100 -0.016 0.000 0.808 278 P CB -0.178 31.518 31.700 -0.007 0.000 0.779 279 F N -0.756 119.044 119.950 -0.250 0.000 2.126 279 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 279 F C 1.724 177.192 175.800 -0.555 0.000 1.096 279 F CA 1.644 59.295 58.000 -0.581 0.000 1.255 279 F CB -0.582 37.755 39.000 -1.105 0.000 0.997 279 F HN -0.180 nan 8.300 nan 0.000 0.479 280 F N -0.113 119.841 119.950 0.007 0.000 2.335 280 F HA -0.005 4.521 4.527 -0.001 0.000 0.296 280 F C 2.187 177.955 175.800 -0.053 0.000 1.091 280 F CA 0.831 58.836 58.000 0.007 0.000 1.399 280 F CB -0.591 38.522 39.000 0.188 0.000 1.067 280 F HN -0.126 nan 8.300 nan 0.000 0.520 281 I N 0.131 120.758 120.570 0.095 0.000 2.493 281 I HA -0.264 3.905 4.170 -0.001 0.000 0.254 281 I C 1.871 177.937 176.117 -0.085 0.000 1.160 281 I CA 0.722 62.044 61.300 0.037 0.000 1.445 281 I CB -0.474 37.497 38.000 -0.048 0.000 1.086 281 I HN 0.133 nan 8.210 nan 0.000 0.433 282 N N 0.918 119.500 118.700 -0.197 0.000 2.104 282 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 282 N C 1.840 177.169 175.510 -0.302 0.000 1.024 282 N CA 1.378 54.275 53.050 -0.255 0.000 0.853 282 N CB -0.270 37.991 38.487 -0.376 0.000 1.008 282 N HN 0.498 nan 8.380 nan 0.000 0.424 283 Q N 0.254 119.810 119.800 -0.406 0.000 2.046 283 Q HA 0.048 4.387 4.340 -0.001 0.000 0.200 283 Q C 2.168 177.667 176.000 -0.835 0.000 0.975 283 Q CA 1.453 56.864 55.803 -0.653 0.000 0.836 283 Q CB -0.173 28.224 28.738 -0.567 0.000 0.896 283 Q HN 0.379 nan 8.270 nan 0.000 0.428 284 A N 1.011 123.609 122.820 -0.370 0.000 1.908 284 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 284 A C 2.084 179.683 177.584 0.025 0.000 1.181 284 A CA 1.375 53.344 52.037 -0.113 0.000 0.627 284 A CB -0.377 18.704 19.000 0.135 0.000 0.818 284 A HN 0.229 nan 8.150 nan 0.000 0.445 285 Q N -0.624 119.179 119.800 0.004 0.000 2.123 285 Q HA -0.083 4.256 4.340 -0.001 0.000 0.199 285 Q C 2.180 178.260 176.000 0.134 0.000 0.966 285 Q CA 1.852 57.712 55.803 0.094 0.000 0.845 285 Q CB -1.135 27.617 28.738 0.023 0.000 0.907 285 Q HN 0.665 nan 8.270 nan 0.000 0.439 286 T N 0.715 115.275 114.554 0.010 0.000 2.746 286 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 286 T C 1.749 176.603 174.700 0.256 0.000 1.039 286 T CA 1.146 63.291 62.100 0.077 0.000 1.142 286 T CB -0.377 68.485 68.868 -0.010 0.000 0.866 286 T HN 0.408 nan 8.240 nan 0.000 0.444 287 Y N -0.303 120.071 120.300 0.124 0.000 2.242 287 Y HA -0.071 4.478 4.550 -0.001 0.000 0.291 287 Y C 2.289 178.277 175.900 0.148 0.000 1.137 287 Y CA 0.360 58.542 58.100 0.137 0.000 1.181 287 Y CB -0.352 38.195 38.460 0.145 0.000 0.989 287 Y HN 0.155 nan 8.280 nan 0.000 0.527 288 F N 1.607 121.698 119.950 0.236 0.000 2.102 288 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 288 F C 2.355 178.241 175.800 0.144 0.000 1.105 288 F CA 1.506 59.613 58.000 0.178 0.000 1.239 288 F CB -0.281 38.816 39.000 0.161 0.000 0.991 288 F HN -0.042 nan 8.300 nan 0.000 0.474 289 Q N 0.414 120.365 119.800 0.253 0.000 2.224 289 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 289 Q C 2.476 178.506 176.000 0.049 0.000 0.970 289 Q CA 1.580 57.473 55.803 0.150 0.000 0.865 289 Q CB -0.397 28.465 28.738 0.206 0.000 0.922 289 Q HN 0.549 nan 8.270 nan 0.000 0.445 290 I N 0.362 120.983 120.570 0.086 0.000 2.233 290 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 290 I C 2.297 178.441 176.117 0.046 0.000 1.093 290 I CA 0.965 62.320 61.300 0.092 0.000 1.380 290 I CB -0.338 37.752 38.000 0.150 0.000 1.067 290 I HN 0.056 nan 8.210 nan 0.000 0.413 291 A N 0.625 123.411 122.820 -0.057 0.000 1.902 291 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 291 A C 2.356 179.690 177.584 -0.416 0.000 1.181 291 A CA 1.836 53.694 52.037 -0.298 0.000 0.623 291 A CB -0.567 18.064 19.000 -0.615 0.000 0.818 291 A HN 0.344 nan 8.150 nan 0.000 0.443 292 K N -0.300 119.868 120.400 -0.387 0.000 2.059 292 K HA -0.284 4.035 4.320 -0.001 0.000 0.212 292 K C 2.200 178.752 176.600 -0.080 0.000 1.050 292 K CA 2.036 58.169 56.287 -0.257 0.000 0.927 292 K CB -0.269 32.117 32.500 -0.189 0.000 0.714 292 K HN 0.663 nan 8.250 nan 0.000 0.447 293 Q N -0.869 118.927 119.800 -0.006 0.000 2.096 293 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 293 Q C 2.168 178.266 176.000 0.162 0.000 0.982 293 Q CA 1.573 57.425 55.803 0.082 0.000 0.850 293 Q CB -0.215 28.581 28.738 0.097 0.000 0.901 293 Q HN 0.567 nan 8.270 nan 0.000 0.422 294 G N -0.010 108.927 108.800 0.228 0.000 2.403 294 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 294 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 294 G C 1.515 176.677 174.900 0.436 0.000 1.154 294 G CA 0.459 45.865 45.100 0.510 0.000 0.784 294 G HN 0.176 nan 8.290 nan 0.000 0.538 295 V N 0.633 120.559 119.914 0.020 0.000 2.295 295 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 295 V C 2.916 179.033 176.094 0.039 0.000 1.049 295 V CA 2.218 64.467 62.300 -0.085 0.000 1.024 295 V CB -0.552 31.067 31.823 -0.340 0.000 0.648 295 V HN 0.420 nan 8.190 nan 0.000 0.447 296 Q N -0.510 119.305 119.800 0.025 0.000 2.124 296 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 296 Q C 2.061 178.102 176.000 0.069 0.000 0.977 296 Q CA 1.995 57.806 55.803 0.013 0.000 0.850 296 Q CB -0.243 28.617 28.738 0.203 0.000 0.901 296 Q HN 0.750 nan 8.270 nan 0.000 0.429 297 D N 0.164 120.664 120.400 0.166 0.000 2.097 297 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 297 D C 1.742 178.142 176.300 0.168 0.000 0.989 297 D CA 0.686 54.817 54.000 0.218 0.000 0.827 297 D CB 0.062 41.050 40.800 0.314 0.000 0.966 297 D HN 0.092 nan 8.370 nan 0.000 0.456 298 L N -0.483 120.770 121.223 0.050 0.000 2.005 298 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 298 L C 1.778 178.413 176.870 -0.392 0.000 1.072 298 L CA 1.728 56.394 54.840 -0.290 0.000 0.744 298 L CB -1.058 40.580 42.059 -0.702 0.000 0.895 298 L HN 0.213 nan 8.230 nan 0.000 0.433 299 Y N -2.138 118.117 120.300 -0.075 0.000 2.337 299 Y HA -0.154 4.395 4.550 -0.001 0.000 0.293 299 Y C 1.927 177.779 175.900 -0.079 0.000 1.123 299 Y CA 1.737 59.761 58.100 -0.126 0.000 1.201 299 Y CB -0.275 38.121 38.460 -0.107 0.000 1.011 299 Y HN 0.227 nan 8.280 nan 0.000 0.545 300 Y N -1.802 118.649 120.300 0.251 0.000 2.351 300 Y HA -0.043 4.507 4.550 -0.001 0.000 0.291 300 Y C 2.399 178.362 175.900 0.105 0.000 1.153 300 Y CA 0.285 58.488 58.100 0.172 0.000 1.193 300 Y CB -0.523 38.032 38.460 0.158 0.000 1.187 300 Y HN -0.041 nan 8.280 nan 0.000 0.524 301 N N 0.197 119.034 118.700 0.228 0.000 2.120 301 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 301 N C 1.397 176.959 175.510 0.086 0.000 1.024 301 N CA 1.723 54.858 53.050 0.141 0.000 0.852 301 N CB -0.097 38.466 38.487 0.126 0.000 1.003 301 N HN 0.310 nan 8.380 nan 0.000 0.424 302 C N -0.260 119.076 119.300 0.061 0.000 2.541 302 C HA 0.178 4.638 4.460 -0.001 0.000 0.284 302 C C 2.502 177.478 174.990 -0.023 0.000 1.341 302 C CA -0.251 58.771 59.018 0.007 0.000 1.732 302 C CB -0.765 26.971 27.740 -0.007 0.000 2.126 302 C HN 0.423 nan 8.230 nan 0.000 0.505 303 L N 1.331 122.540 121.223 -0.022 0.000 2.121 303 L HA 0.208 4.547 4.340 -0.001 0.000 0.200 303 L C 2.663 179.575 176.870 0.069 0.000 1.077 303 L CA 2.244 57.073 54.840 -0.017 0.000 0.766 303 L CB -2.028 40.017 42.059 -0.024 0.000 0.931 303 L HN 0.379 nan 8.230 nan 0.000 0.452 304 G N -0.953 107.934 108.800 0.143 0.000 2.448 304 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 304 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 304 G C 0.770 175.747 174.900 0.128 0.000 1.127 304 G CA 0.727 45.931 45.100 0.174 0.000 0.766 304 G HN 0.353 nan 8.290 nan 0.000 0.552 305 D N 0.088 120.557 120.400 0.115 0.000 2.440 305 D HA 0.094 4.734 4.640 -0.001 0.000 0.216 305 D C 0.202 176.536 176.300 0.055 0.000 1.150 305 D CA -0.388 53.660 54.000 0.080 0.000 0.832 305 D CB 0.193 41.043 40.800 0.082 0.000 0.992 305 D HN 0.223 nan 8.370 nan 0.000 0.502 306 D N 2.161 122.598 120.400 0.061 0.000 2.531 306 D HA -0.060 4.579 4.640 -0.001 0.000 0.239 306 D C -1.118 175.202 176.300 0.034 0.000 1.144 306 D CA -0.968 53.064 54.000 0.053 0.000 0.869 306 D CB 1.831 42.693 40.800 0.103 0.000 1.160 306 D HN 0.002 nan 8.370 nan 0.000 0.484 307 P HA -0.161 nan 4.420 nan 0.000 0.218 307 P C 0.659 177.907 177.300 -0.087 0.000 1.146 307 P CA 1.253 64.336 63.100 -0.029 0.000 0.813 307 P CB 0.515 32.200 31.700 -0.025 0.000 0.778 308 E N -2.088 118.023 120.200 -0.149 0.000 2.399 308 E HA 0.182 4.531 4.350 -0.001 0.000 0.205 308 E C 0.838 177.088 176.600 -0.583 0.000 0.906 308 E CA 0.298 56.458 56.400 -0.400 0.000 0.998 308 E CB -0.054 29.302 29.700 -0.573 0.000 1.002 308 E HN 0.206 nan 8.360 nan 0.000 0.501 309 F N -0.494 119.457 119.950 0.002 0.000 2.698 309 F HA 0.287 4.813 4.527 -0.001 0.000 0.304 309 F C 1.873 177.720 175.800 0.078 0.000 1.108 309 F CA -0.173 57.857 58.000 0.050 0.000 1.263 309 F CB 0.498 39.529 39.000 0.052 0.000 1.013 309 F HN -0.089 nan 8.300 nan 0.000 0.532 310 S N 0.895 116.679 115.700 0.140 0.000 2.359 310 S HA -0.303 4.166 4.470 -0.001 0.000 0.222 310 S C 2.045 176.702 174.600 0.096 0.000 1.038 310 S CA 2.585 60.847 58.200 0.104 0.000 1.051 310 S CB -0.329 62.905 63.200 0.057 0.000 0.944 310 S HN 0.510 nan 8.310 nan 0.000 0.433 311 D N -0.985 119.467 120.400 0.087 0.000 2.092 311 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 311 D C 1.854 178.206 176.300 0.086 0.000 0.994 311 D CA 1.735 55.777 54.000 0.071 0.000 0.828 311 D CB -0.471 40.367 40.800 0.064 0.000 0.963 311 D HN 0.616 nan 8.370 nan 0.000 0.450 312 Y N 1.175 121.504 120.300 0.049 0.000 2.070 312 Y HA -0.247 4.302 4.550 -0.001 0.000 0.280 312 Y C 2.007 177.893 175.900 -0.023 0.000 1.148 312 Y CA 2.058 60.186 58.100 0.046 0.000 1.125 312 Y CB -0.659 37.894 38.460 0.154 0.000 0.975 312 Y HN -0.012 nan 8.280 nan 0.000 0.492 313 N N 0.456 119.114 118.700 -0.071 0.000 2.104 313 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 313 N C 1.928 177.265 175.510 -0.287 0.000 1.024 313 N CA 1.734 54.640 53.050 -0.241 0.000 0.853 313 N CB -0.426 38.052 38.487 -0.014 0.000 1.008 313 N HN 0.458 nan 8.380 nan 0.000 0.424 314 R N 0.000 120.421 120.500 -0.131 0.000 2.096 314 R HA -0.008 4.331 4.340 -0.001 0.000 0.235 314 R C 2.018 178.222 176.300 -0.160 0.000 1.127 314 R CA 1.316 57.359 56.100 -0.095 0.000 0.968 314 R CB -0.432 29.863 30.300 -0.008 0.000 0.861 314 R HN 0.225 nan 8.270 nan 0.000 0.440 315 T N 0.754 115.187 114.554 -0.201 0.000 2.708 315 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 315 T C 2.011 176.506 174.700 -0.341 0.000 1.037 315 T CA 1.461 63.438 62.100 -0.206 0.000 1.146 315 T CB -0.177 68.581 68.868 -0.183 0.000 0.865 315 T HN -0.006 nan 8.240 nan 0.000 0.435 316 V N 1.546 121.105 119.914 -0.592 0.000 2.295 316 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 316 V C 2.510 177.946 176.094 -1.097 0.000 1.049 316 V CA 1.746 63.514 62.300 -0.886 0.000 1.024 316 V CB -0.625 30.531 31.823 -1.113 0.000 0.648 316 V HN 0.481 nan 8.190 nan 0.000 0.447 317 M N -0.951 118.111 119.600 -0.896 0.000 2.159 317 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 317 M C 2.461 178.613 176.300 -0.247 0.000 1.063 317 M CA 1.720 56.528 55.300 -0.820 0.000 1.110 317 M CB -0.451 31.689 32.600 -0.767 0.000 1.374 317 M HN 0.200 nan 8.290 nan 0.000 0.411 318 R N 0.116 120.570 120.500 -0.077 0.000 2.096 318 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 318 R C 2.111 178.543 176.300 0.220 0.000 1.127 318 R CA 1.224 57.459 56.100 0.225 0.000 0.968 318 R CB -0.551 29.893 30.300 0.239 0.000 0.861 318 R HN 0.446 nan 8.270 nan 0.000 0.440 319 N N 0.551 119.259 118.700 0.013 0.000 2.043 319 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 319 N C 1.463 177.110 175.510 0.229 0.000 1.037 319 N CA 1.377 54.458 53.050 0.051 0.000 0.851 319 N CB -0.111 38.309 38.487 -0.113 0.000 1.027 319 N HN 0.239 nan 8.380 nan 0.000 0.422 320 W N 1.343 122.708 121.300 0.108 0.000 2.402 320 W HA 0.024 4.684 4.660 -0.001 0.000 0.286 320 W C 2.422 179.151 176.519 0.348 0.000 1.221 320 W CA 0.881 58.370 57.345 0.240 0.000 1.257 320 W CB -1.448 28.165 29.460 0.254 0.000 1.120 320 W HN 0.091 nan 8.180 nan 0.000 0.551 321 T N -0.083 114.786 114.554 0.524 0.000 2.708 321 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 321 T C 2.096 176.903 174.700 0.177 0.000 1.037 321 T CA 2.117 64.388 62.100 0.286 0.000 1.146 321 T CB -0.876 67.898 68.868 -0.156 0.000 0.865 321 T HN 0.251 nan 8.240 nan 0.000 0.435 322 G N 1.376 110.345 108.800 0.281 0.000 2.421 322 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 322 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 322 G C 1.478 176.467 174.900 0.148 0.000 1.171 322 G CA 1.157 46.445 45.100 0.314 0.000 0.775 322 G HN 0.495 nan 8.290 nan 0.000 0.543 323 K N -0.649 119.806 120.400 0.091 0.000 2.063 323 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 323 K C 2.056 178.435 176.600 -0.368 0.000 1.048 323 K CA 1.481 57.667 56.287 -0.170 0.000 0.928 323 K CB -0.290 32.079 32.500 -0.217 0.000 0.713 323 K HN 0.523 nan 8.250 nan 0.000 0.442 324 W N 0.167 121.527 121.300 0.100 0.000 3.114 324 W HA 0.107 4.766 4.660 -0.001 0.000 0.279 324 W C 1.560 178.090 176.519 0.018 0.000 1.277 324 W CA -0.651 56.719 57.345 0.041 0.000 1.630 324 W CB 0.108 29.585 29.460 0.029 0.000 1.087 324 W HN 0.118 nan 8.180 nan 0.000 0.637 325 L N 1.035 122.354 121.223 0.161 0.000 2.093 325 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 325 L C 2.355 179.260 176.870 0.059 0.000 1.085 325 L CA 2.077 56.958 54.840 0.069 0.000 0.755 325 L CB -0.809 41.306 42.059 0.093 0.000 0.904 325 L HN -0.134 nan 8.230 nan 0.000 0.435 326 E N 0.147 120.377 120.200 0.051 0.000 2.031 326 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 326 E C -0.579 176.037 176.600 0.026 0.000 0.994 326 E CA 1.844 58.260 56.400 0.026 0.000 0.800 326 E CB -1.337 28.363 29.700 -0.000 0.000 0.752 326 E HN 0.395 nan 8.360 nan 0.000 0.447 327 P HA -0.062 nan 4.420 nan 0.000 0.221 327 P C 1.047 178.410 177.300 0.104 0.000 1.150 327 P CA 1.294 64.427 63.100 0.055 0.000 0.800 327 P CB -0.026 31.720 31.700 0.077 0.000 0.787 328 T N 0.426 115.074 114.554 0.157 0.000 2.777 328 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 328 T C 1.962 176.711 174.700 0.081 0.000 1.040 328 T CA 0.928 63.142 62.100 0.190 0.000 1.141 328 T CB -0.653 68.299 68.868 0.140 0.000 0.868 328 T HN 0.061 nan 8.240 nan 0.000 0.444 329 I N 1.310 121.901 120.570 0.034 0.000 2.226 329 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 329 I C 2.873 179.009 176.117 0.032 0.000 1.100 329 I CA 1.022 62.329 61.300 0.013 0.000 1.374 329 I CB -0.417 37.585 38.000 0.004 0.000 1.057 329 I HN 0.187 nan 8.210 nan 0.000 0.413 330 A N 0.713 123.551 122.820 0.031 0.000 1.908 330 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 330 A C 2.530 180.136 177.584 0.036 0.000 1.181 330 A CA 1.969 54.021 52.037 0.025 0.000 0.627 330 A CB -0.827 18.179 19.000 0.009 0.000 0.818 330 A HN 0.446 nan 8.150 nan 0.000 0.445 331 A N -0.363 122.470 122.820 0.022 0.000 1.877 331 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 331 A C 2.188 179.876 177.584 0.173 0.000 1.186 331 A CA 1.516 53.519 52.037 -0.057 0.000 0.620 331 A CB -0.613 18.200 19.000 -0.312 0.000 0.822 331 A HN 0.465 nan 8.150 nan 0.000 0.443 332 L N -0.996 120.373 121.223 0.243 0.000 2.046 332 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 332 L C 2.779 179.761 176.870 0.187 0.000 1.077 332 L CA 1.788 56.795 54.840 0.279 0.000 0.747 332 L CB -0.442 41.650 42.059 0.054 0.000 0.896 332 L HN 0.502 nan 8.230 nan 0.000 0.432 333 R N 0.272 120.833 120.500 0.101 0.000 2.083 333 R HA -0.214 4.126 4.340 -0.001 0.000 0.237 333 R C 1.853 178.209 176.300 0.092 0.000 1.137 333 R CA 2.205 58.346 56.100 0.068 0.000 0.951 333 R CB -0.237 30.085 30.300 0.036 0.000 0.851 333 R HN 0.273 nan 8.270 nan 0.000 0.434 334 D N -0.246 120.218 120.400 0.106 0.000 2.144 334 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 334 D C 1.501 177.857 176.300 0.094 0.000 0.984 334 D CA 0.952 55.002 54.000 0.084 0.000 0.834 334 D CB -0.285 40.561 40.800 0.076 0.000 0.955 334 D HN 0.226 nan 8.370 nan 0.000 0.465 335 F N 0.920 120.904 119.950 0.057 0.000 2.269 335 F HA -0.145 4.382 4.527 -0.001 0.000 0.301 335 F C 2.056 177.835 175.800 -0.035 0.000 1.082 335 F CA 0.837 58.834 58.000 -0.005 0.000 1.360 335 F CB -0.074 39.037 39.000 0.185 0.000 1.041 335 F HN -0.153 nan 8.300 nan 0.000 0.512 336 M N 0.000 119.652 119.600 0.087 0.000 2.346 336 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 336 M C 2.488 178.832 176.300 0.074 0.000 1.064 336 M CA 1.269 56.680 55.300 0.185 0.000 1.083 336 M CB -2.213 30.481 32.600 0.156 0.000 1.399 336 M HN 0.280 nan 8.290 nan 0.000 0.435 337 G N 0.044 108.798 108.800 -0.078 0.000 2.448 337 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 337 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 337 G C 1.515 176.292 174.900 -0.204 0.000 1.127 337 G CA 0.389 45.432 45.100 -0.096 0.000 0.766 337 G HN 0.403 nan 8.290 nan 0.000 0.552 338 L N -0.144 120.772 121.223 -0.511 0.000 2.131 338 L HA 0.164 4.504 4.340 -0.001 0.000 0.210 338 L C 2.409 179.083 176.870 -0.326 0.000 1.092 338 L CA 1.220 55.651 54.840 -0.682 0.000 0.759 338 L CB -0.591 40.636 42.059 -1.386 0.000 0.903 338 L HN 0.257 nan 8.230 nan 0.000 0.435 339 F N -0.384 119.516 119.950 -0.083 0.000 2.161 339 F HA -0.221 4.306 4.527 -0.001 0.000 0.300 339 F C 2.461 178.296 175.800 0.059 0.000 1.089 339 F CA 1.120 59.168 58.000 0.079 0.000 1.282 339 F CB -0.765 38.286 39.000 0.084 0.000 1.010 339 F HN 0.193 nan 8.300 nan 0.000 0.485 340 A N -0.085 122.849 122.820 0.190 0.000 2.070 340 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 340 A C 2.021 179.682 177.584 0.128 0.000 1.159 340 A CA 1.319 53.434 52.037 0.130 0.000 0.656 340 A CB -0.515 18.533 19.000 0.079 0.000 0.800 340 A HN 0.366 nan 8.150 nan 0.000 0.453 341 K N -0.972 119.506 120.400 0.131 0.000 2.400 341 K HA 0.155 4.475 4.320 -0.001 0.000 0.194 341 K C -0.332 176.497 176.600 0.381 0.000 1.033 341 K CA -0.257 56.148 56.287 0.197 0.000 1.021 341 K CB -0.033 32.523 32.500 0.094 0.000 0.808 341 K HN 0.240 nan 8.250 nan 0.000 0.505 342 L N 1.989 123.396 121.223 0.306 0.000 2.439 342 L HA 0.154 4.494 4.340 -0.001 0.000 0.269 342 L C -2.092 174.896 176.870 0.197 0.000 1.179 342 L CA -2.344 52.609 54.840 0.188 0.000 0.828 342 L CB -0.163 41.962 42.059 0.109 0.000 1.106 342 L HN -0.109 nan 8.230 nan 0.000 0.467 343 P HA 0.106 nan 4.420 nan 0.000 0.267 343 P C -0.886 176.503 177.300 0.148 0.000 1.200 343 P CA -0.293 62.928 63.100 0.202 0.000 0.772 343 P CB 0.426 32.287 31.700 0.269 0.000 0.855 344 A N 2.802 125.689 122.820 0.112 0.000 2.565 344 A HA 0.386 4.705 4.320 -0.001 0.000 0.237 344 A C 1.547 179.161 177.584 0.050 0.000 1.053 344 A CA 0.827 52.909 52.037 0.075 0.000 0.755 344 A CB -1.319 17.717 19.000 0.060 0.000 0.980 344 A HN 0.908 nan 8.150 nan 0.000 0.506 345 G N 1.784 110.600 108.800 0.027 0.000 2.176 345 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 345 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 345 G C 0.954 175.831 174.900 -0.039 0.000 0.979 345 G CA 1.020 46.114 45.100 -0.009 0.000 0.641 345 G HN 1.034 nan 8.290 nan 0.000 0.530 346 T N 0.628 115.178 114.554 -0.008 0.000 2.737 346 T HA 0.177 4.527 4.350 -0.001 0.000 0.265 346 T C 1.422 176.074 174.700 -0.080 0.000 1.038 346 T CA 2.273 64.340 62.100 -0.055 0.000 1.144 346 T CB -0.127 68.784 68.868 0.072 0.000 0.866 346 T HN 0.875 nan 8.240 nan 0.000 0.434 347 T N 0.640 115.179 114.554 -0.026 0.000 2.654 347 T HA 0.610 4.959 4.350 -0.001 0.000 0.289 347 T C -1.834 172.836 174.700 -0.050 0.000 1.062 347 T CA -1.085 60.986 62.100 -0.049 0.000 1.041 347 T CB 1.992 70.842 68.868 -0.028 0.000 1.417 347 T HN 0.354 nan 8.240 nan 0.000 0.510 348 D N -1.414 118.936 120.400 -0.083 0.000 2.626 348 D HA 0.353 4.992 4.640 -0.001 0.000 0.278 348 D C 0.553 176.780 176.300 -0.122 0.000 1.211 348 D CA -1.017 52.935 54.000 -0.080 0.000 0.903 348 D CB 1.338 42.106 40.800 -0.054 0.000 1.408 348 D HN 0.530 nan 8.370 nan 0.000 0.454 349 K N -0.699 119.641 120.400 -0.100 0.000 2.147 349 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 349 K C 0.979 177.537 176.600 -0.070 0.000 1.049 349 K CA 1.376 57.599 56.287 -0.107 0.000 0.936 349 K CB 0.083 32.543 32.500 -0.067 0.000 0.722 349 K HN 0.354 nan 8.250 nan 0.000 0.446 350 E N 0.984 121.157 120.200 -0.044 0.000 2.051 350 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 350 E C 1.746 178.341 176.600 -0.007 0.000 0.991 350 E CA 1.522 57.913 56.400 -0.014 0.000 0.799 350 E CB -0.047 29.644 29.700 -0.015 0.000 0.748 350 E HN 0.396 nan 8.360 nan 0.000 0.449 351 E N 0.055 120.234 120.200 -0.035 0.000 2.106 351 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 351 E C 2.164 178.756 176.600 -0.013 0.000 0.984 351 E CA 0.708 57.093 56.400 -0.026 0.000 0.806 351 E CB -0.136 29.532 29.700 -0.053 0.000 0.750 351 E HN 0.262 nan 8.360 nan 0.000 0.458 352 I N 1.055 121.573 120.570 -0.086 0.000 2.226 352 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 352 I C 2.387 178.525 176.117 0.035 0.000 1.100 352 I CA 1.112 62.355 61.300 -0.096 0.000 1.374 352 I CB -0.321 37.415 38.000 -0.439 0.000 1.057 352 I HN 0.082 nan 8.210 nan 0.000 0.413 353 T N 0.730 115.294 114.554 0.018 0.000 2.746 353 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 353 T C 2.066 176.891 174.700 0.208 0.000 1.039 353 T CA 1.453 63.602 62.100 0.082 0.000 1.142 353 T CB -0.312 68.621 68.868 0.109 0.000 0.866 353 T HN 0.469 nan 8.240 nan 0.000 0.444 354 A N 1.892 124.823 122.820 0.186 0.000 1.933 354 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 354 A C 2.597 180.308 177.584 0.211 0.000 1.175 354 A CA 2.127 54.291 52.037 0.211 0.000 0.628 354 A CB -0.896 18.169 19.000 0.108 0.000 0.814 354 A HN 0.604 nan 8.150 nan 0.000 0.444 355 S N -0.574 115.235 115.700 0.183 0.000 2.383 355 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 355 S C 1.801 176.593 174.600 0.320 0.000 1.026 355 S CA 1.420 59.748 58.200 0.213 0.000 0.981 355 S CB -0.479 62.835 63.200 0.189 0.000 0.818 355 S HN 0.208 nan 8.310 nan 0.000 0.472 356 L N 0.560 121.961 121.223 0.297 0.000 2.046 356 L HA 0.090 4.430 4.340 -0.001 0.000 0.208 356 L C 2.405 179.309 176.870 0.057 0.000 1.077 356 L CA 1.550 56.471 54.840 0.135 0.000 0.747 356 L CB -1.752 40.242 42.059 -0.108 0.000 0.896 356 L HN 0.312 nan 8.230 nan 0.000 0.432 357 Y N -0.139 120.241 120.300 0.133 0.000 2.224 357 Y HA -0.197 4.352 4.550 -0.000 0.000 0.289 357 Y C 2.751 178.733 175.900 0.137 0.000 1.146 357 Y CA 1.249 59.421 58.100 0.121 0.000 1.182 357 Y CB -0.313 38.200 38.460 0.090 0.000 0.983 357 Y HN 0.147 nan 8.280 nan 0.000 0.524 358 R N -0.752 119.911 120.500 0.272 0.000 2.073 358 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 358 R C 2.177 178.602 176.300 0.209 0.000 1.134 358 R CA 1.731 57.954 56.100 0.205 0.000 0.952 358 R CB -0.796 29.594 30.300 0.150 0.000 0.850 358 R HN 0.188 nan 8.270 nan 0.000 0.433 359 V N 0.390 120.433 119.914 0.216 0.000 2.295 359 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 359 V C 2.343 178.597 176.094 0.266 0.000 1.049 359 V CA 1.560 63.989 62.300 0.216 0.000 1.024 359 V CB -0.282 31.680 31.823 0.232 0.000 0.648 359 V HN 0.130 nan 8.190 nan 0.000 0.447 360 V N 0.107 120.166 119.914 0.243 0.000 2.307 360 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 360 V C 2.294 178.626 176.094 0.398 0.000 1.045 360 V CA 2.151 64.646 62.300 0.325 0.000 1.024 360 V CB -0.677 31.275 31.823 0.214 0.000 0.651 360 V HN 0.544 nan 8.190 nan 0.000 0.449 361 D N 0.038 120.628 120.400 0.317 0.000 2.117 361 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 361 D C 1.922 178.364 176.300 0.236 0.000 0.987 361 D CA 1.389 55.546 54.000 0.261 0.000 0.829 361 D CB -0.354 40.579 40.800 0.222 0.000 0.961 361 D HN 0.408 nan 8.370 nan 0.000 0.460 362 D N -0.461 120.094 120.400 0.257 0.000 2.117 362 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 362 D C 1.834 178.339 176.300 0.343 0.000 0.987 362 D CA 0.555 54.707 54.000 0.253 0.000 0.829 362 D CB -0.481 40.474 40.800 0.258 0.000 0.961 362 D HN 0.341 nan 8.370 nan 0.000 0.460 363 W N 1.485 122.949 121.300 0.273 0.000 2.388 363 W HA -0.043 4.616 4.660 -0.001 0.000 0.294 363 W C 1.976 178.698 176.519 0.338 0.000 1.212 363 W CA 0.926 58.509 57.345 0.396 0.000 1.271 363 W CB -0.382 29.226 29.460 0.246 0.000 1.126 363 W HN -0.121 nan 8.180 nan 0.000 0.535 364 I N 1.142 121.757 120.570 0.076 0.000 2.202 364 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 364 I C 2.536 178.574 176.117 -0.133 0.000 1.091 364 I CA 2.125 63.326 61.300 -0.165 0.000 1.368 364 I CB -0.684 37.346 38.000 0.050 0.000 1.058 364 I HN 0.153 nan 8.210 nan 0.000 0.410 365 E N 0.719 120.905 120.200 -0.023 0.000 2.072 365 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 365 E C 1.235 177.762 176.600 -0.122 0.000 0.985 365 E CA 1.401 57.773 56.400 -0.048 0.000 0.801 365 E CB -0.287 29.417 29.700 0.006 0.000 0.750 365 E HN 0.414 nan 8.360 nan 0.000 0.452 366 D N -0.629 119.683 120.400 -0.146 0.000 2.249 366 D HA -0.015 4.624 4.640 -0.001 0.000 0.205 366 D C 0.990 176.926 176.300 -0.607 0.000 0.962 366 D CA 1.019 54.794 54.000 -0.375 0.000 0.860 366 D CB 0.113 40.623 40.800 -0.483 0.000 0.955 366 D HN 0.363 nan 8.370 nan 0.000 0.505 367 Y N -0.107 120.082 120.300 -0.185 0.000 3.105 367 Y HA 0.374 4.923 4.550 -0.001 0.000 0.216 367 Y C 2.249 177.888 175.900 -0.435 0.000 0.943 367 Y CA 0.066 58.032 58.100 -0.224 0.000 1.535 367 Y CB -0.771 37.619 38.460 -0.117 0.000 1.475 367 Y HN -0.161 nan 8.280 nan 0.000 0.435 368 A N 0.939 123.423 122.820 -0.560 0.000 1.884 368 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 368 A C 2.312 179.789 177.584 -0.177 0.000 1.197 368 A CA 3.086 54.836 52.037 -0.479 0.000 0.637 368 A CB -1.390 17.080 19.000 -0.882 0.000 0.827 368 A HN 0.543 nan 8.150 nan 0.000 0.450 369 S N -0.741 114.833 115.700 -0.211 0.000 2.419 369 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 369 S C 1.837 176.337 174.600 -0.167 0.000 1.016 369 S CA 1.051 59.171 58.200 -0.134 0.000 0.974 369 S CB -0.423 62.708 63.200 -0.115 0.000 0.786 369 S HN 0.516 nan 8.310 nan 0.000 0.492 370 R N 1.689 121.994 120.500 -0.325 0.000 2.193 370 R HA 0.108 4.448 4.340 -0.001 0.000 0.229 370 R C 1.919 178.071 176.300 -0.247 0.000 1.110 370 R CA 1.303 57.130 56.100 -0.456 0.000 0.988 370 R CB -0.847 28.681 30.300 -1.287 0.000 0.871 370 R HN 0.851 nan 8.270 nan 0.000 0.458 371 I N -2.730 117.774 120.570 -0.110 0.000 3.947 371 I HA 0.246 4.415 4.170 -0.001 0.000 0.327 371 I C -0.977 175.177 176.117 0.062 0.000 1.519 371 I CA -0.258 61.066 61.300 0.039 0.000 1.122 371 I CB 0.468 38.557 38.000 0.149 0.000 1.146 371 I HN -0.214 nan 8.210 nan 0.000 0.442 372 D N 1.499 121.917 120.400 0.029 0.000 2.907 372 D HA -0.267 4.372 4.640 -0.001 0.000 0.226 372 D C -0.230 176.111 176.300 0.069 0.000 1.141 372 D CA 0.833 54.851 54.000 0.030 0.000 0.779 372 D CB -1.677 39.131 40.800 0.013 0.000 1.095 372 D HN 0.543 nan 8.370 nan 0.000 0.430 373 F N 1.618 121.559 119.950 -0.016 0.000 2.471 373 F HA 0.251 4.778 4.527 -0.001 0.000 0.365 373 F C 0.903 176.713 175.800 0.016 0.000 1.095 373 F CA -0.793 57.222 58.000 0.026 0.000 1.174 373 F CB 0.725 39.765 39.000 0.068 0.000 1.105 373 F HN -0.299 nan 8.300 nan 0.000 0.535 374 K N 6.341 126.470 120.400 -0.452 0.000 2.167 374 K HA 0.482 4.801 4.320 -0.001 0.000 0.275 374 K C -0.892 175.551 176.600 -0.263 0.000 1.103 374 K CA -0.062 56.066 56.287 -0.265 0.000 0.963 374 K CB -0.156 32.217 32.500 -0.211 0.000 1.243 374 K HN 0.579 nan 8.250 nan 0.000 0.407 375 A N 3.426 126.288 122.820 0.070 0.000 2.310 375 A HA 0.306 4.625 4.320 -0.001 0.000 0.299 375 A C -0.729 176.978 177.584 0.204 0.000 1.147 375 A CA -0.698 51.529 52.037 0.316 0.000 0.818 375 A CB 0.507 19.861 19.000 0.591 0.000 1.096 375 A HN 0.768 nan 8.150 nan 0.000 0.495 376 D N 1.954 122.477 120.400 0.206 0.000 2.454 376 D HA 0.143 4.782 4.640 -0.001 0.000 0.225 376 D C 1.481 177.898 176.300 0.196 0.000 1.081 376 D CA -0.482 53.611 54.000 0.157 0.000 0.864 376 D CB 0.719 41.585 40.800 0.110 0.000 1.040 376 D HN 0.657 nan 8.370 nan 0.000 0.517 377 R N 3.154 123.786 120.500 0.221 0.000 2.096 377 R HA -0.178 4.161 4.340 -0.001 0.000 0.240 377 R C 0.474 176.908 176.300 0.224 0.000 1.139 377 R CA 1.118 57.374 56.100 0.259 0.000 0.952 377 R CB -0.357 30.147 30.300 0.340 0.000 0.854 377 R HN 0.264 nan 8.270 nan 0.000 0.436 378 D N 0.744 121.298 120.400 0.256 0.000 2.117 378 D HA -0.206 4.433 4.640 -0.001 0.000 0.197 378 D C 2.102 178.469 176.300 0.112 0.000 0.987 378 D CA 1.313 55.451 54.000 0.230 0.000 0.829 378 D CB -0.390 40.532 40.800 0.203 0.000 0.961 378 D HN 0.450 nan 8.370 nan 0.000 0.460 379 Q N 0.552 120.415 119.800 0.104 0.000 2.061 379 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 379 Q C 2.392 178.425 176.000 0.055 0.000 0.984 379 Q CA 1.054 56.902 55.803 0.076 0.000 0.846 379 Q CB -0.118 28.670 28.738 0.085 0.000 0.902 379 Q HN 0.315 nan 8.270 nan 0.000 0.421 380 I N 0.133 120.743 120.570 0.066 0.000 2.202 380 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 380 I C 2.405 178.491 176.117 -0.052 0.000 1.091 380 I CA 0.785 62.103 61.300 0.030 0.000 1.368 380 I CB -0.297 37.744 38.000 0.068 0.000 1.058 380 I HN 0.056 nan 8.210 nan 0.000 0.410 381 V N 1.069 120.907 119.914 -0.126 0.000 2.343 381 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 381 V C 2.541 178.551 176.094 -0.140 0.000 1.051 381 V CA 1.677 63.824 62.300 -0.255 0.000 1.036 381 V CB -0.719 30.703 31.823 -0.667 0.000 0.654 381 V HN 0.358 nan 8.190 nan 0.000 0.451 382 K N 0.353 120.717 120.400 -0.061 0.000 2.063 382 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 382 K C 2.330 178.919 176.600 -0.019 0.000 1.048 382 K CA 1.623 57.900 56.287 -0.018 0.000 0.928 382 K CB -0.696 31.816 32.500 0.019 0.000 0.713 382 K HN 0.483 nan 8.250 nan 0.000 0.442 383 A N 1.189 124.000 122.820 -0.014 0.000 1.908 383 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 383 A C 2.506 180.078 177.584 -0.020 0.000 1.181 383 A CA 1.658 53.691 52.037 -0.008 0.000 0.627 383 A CB -0.620 18.382 19.000 0.003 0.000 0.818 383 A HN 0.080 nan 8.150 nan 0.000 0.445 384 V N -0.052 119.834 119.914 -0.048 0.000 2.379 384 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 384 V C 2.484 178.549 176.094 -0.049 0.000 1.044 384 V CA 1.712 63.976 62.300 -0.060 0.000 1.036 384 V CB -0.758 30.990 31.823 -0.126 0.000 0.664 384 V HN 0.565 nan 8.190 nan 0.000 0.453 385 L N 0.464 121.651 121.223 -0.060 0.000 2.187 385 L HA -0.184 4.155 4.340 -0.001 0.000 0.213 385 L C 2.630 179.490 176.870 -0.018 0.000 1.100 385 L CA 1.263 56.077 54.840 -0.045 0.000 0.765 385 L CB -0.749 41.283 42.059 -0.045 0.000 0.904 385 L HN 0.384 nan 8.230 nan 0.000 0.437 386 A N 0.086 122.900 122.820 -0.011 0.000 2.076 386 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 386 A C 2.140 179.728 177.584 0.007 0.000 1.160 386 A CA 1.677 53.714 52.037 0.000 0.000 0.653 386 A CB -0.770 18.231 19.000 0.002 0.000 0.801 386 A HN 0.469 nan 8.150 nan 0.000 0.455 387 G N -1.396 107.411 108.800 0.012 0.000 3.233 387 G HA2 0.271 4.231 3.960 -0.001 0.000 0.234 387 G HA3 0.271 4.231 3.960 -0.001 0.000 0.234 387 G C 1.020 175.942 174.900 0.038 0.000 1.137 387 G CA 0.081 45.195 45.100 0.024 0.000 0.763 387 G HN 0.227 nan 8.290 nan 0.000 0.549 388 L N 0.403 121.647 121.223 0.035 0.000 2.082 388 L HA -0.126 4.214 4.340 -0.001 0.000 0.223 388 L C 1.766 178.680 176.870 0.074 0.000 1.086 388 L CA 1.749 56.622 54.840 0.055 0.000 0.793 388 L CB -0.670 41.394 42.059 0.008 0.000 0.896 388 L HN 0.240 nan 8.230 nan 0.000 0.441 389 K N 0.000 120.427 120.400 0.045 0.000 2.780 389 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 389 K CA 0.000 56.312 56.287 0.042 0.000 0.838 389 K CB 0.000 32.519 32.500 0.031 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543