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 1dv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SXXXXXXXMR VVRGDAELAQ SISMTRAEAX XXXXNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 1.741 122.968 121.223 0.006 0.000 2.615 2 L HA 0.105 4.445 4.340 -0.000 0.000 0.284 2 L C 1.148 178.027 176.870 0.015 0.000 1.237 2 L CA 0.737 55.584 54.840 0.012 0.000 0.905 2 L CB 0.035 42.101 42.059 0.012 0.000 1.149 2 L HN 1.114 nan 8.230 nan 0.000 0.499 3 D N 1.958 122.370 120.400 0.020 0.000 2.120 3 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 3 D C 0.511 176.824 176.300 0.021 0.000 0.972 3 D CA 1.287 55.299 54.000 0.020 0.000 0.837 3 D CB 0.437 41.251 40.800 0.022 0.000 0.989 3 D HN 0.484 nan 8.370 nan 0.000 0.469 4 K N -0.568 119.849 120.400 0.029 0.000 2.546 4 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 4 K C -1.660 174.958 176.600 0.030 0.000 0.937 4 K CA -0.873 55.430 56.287 0.026 0.000 0.833 4 K CB 1.552 34.070 32.500 0.030 0.000 1.378 4 K HN 0.143 nan 8.250 nan 0.000 0.432 5 I N -0.597 119.986 120.570 0.021 0.000 2.994 5 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 5 I C -1.493 174.627 176.117 0.005 0.000 1.195 5 I CA -1.000 60.310 61.300 0.017 0.000 1.001 5 I CB 2.268 40.285 38.000 0.027 0.000 1.244 5 I HN 0.209 nan 8.210 nan 0.000 0.437 6 V N 5.007 124.916 119.914 -0.009 0.000 2.394 6 V HA 0.412 4.532 4.120 -0.000 0.000 0.282 6 V C 0.170 176.276 176.094 0.020 0.000 1.031 6 V CA -0.399 61.895 62.300 -0.010 0.000 0.881 6 V CB 1.444 33.232 31.823 -0.059 0.000 0.982 6 V HN 0.503 nan 8.190 nan 0.000 0.451 7 I N 4.800 125.383 120.570 0.020 0.000 2.269 7 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 7 I C 0.930 177.047 176.117 -0.000 0.000 1.106 7 I CA -0.119 61.176 61.300 -0.008 0.000 1.248 7 I CB 1.074 39.053 38.000 -0.035 0.000 1.444 7 I HN 0.683 nan 8.210 nan 0.000 0.497 8 A N 6.178 129.009 122.820 0.018 0.000 3.135 8 A HA 0.312 4.632 4.320 -0.000 0.000 0.253 8 A C 0.170 177.701 177.584 -0.088 0.000 1.638 8 A CA -0.031 52.016 52.037 0.016 0.000 1.295 8 A CB -0.552 18.514 19.000 0.111 0.000 1.106 8 A HN 0.777 nan 8.150 nan 0.000 0.648 9 N N 0.021 118.610 118.700 -0.186 0.000 3.449 9 N HA 0.472 5.211 4.740 -0.000 0.000 0.312 9 N C -0.775 174.425 175.510 -0.515 0.000 1.582 9 N CA -0.422 52.387 53.050 -0.403 0.000 0.850 9 N CB 1.430 39.719 38.487 -0.329 0.000 1.822 9 N HN 0.632 nan 8.380 nan 0.000 0.577 10 R N -1.050 119.071 120.500 -0.631 0.000 2.929 10 R HA 0.738 5.078 4.340 -0.000 0.000 0.259 10 R C 0.537 176.497 176.300 -0.567 0.000 1.141 10 R CA -0.140 55.622 56.100 -0.564 0.000 0.991 10 R CB -0.089 29.739 30.300 -0.787 0.000 1.287 10 R HN 0.659 nan 8.270 nan 0.000 0.450 11 G N 0.784 109.239 108.800 -0.576 0.000 2.575 11 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.267 11 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.267 11 G C 0.689 175.118 174.900 -0.786 0.000 1.264 11 G CA 1.048 45.580 45.100 -0.947 0.000 0.935 11 G HN 1.009 nan 8.290 nan 0.000 0.568 12 E N -0.420 119.436 120.200 -0.572 0.000 2.058 12 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 12 E C 2.485 178.937 176.600 -0.248 0.000 0.997 12 E CA 2.205 58.466 56.400 -0.231 0.000 0.801 12 E CB -0.232 29.425 29.700 -0.073 0.000 0.746 12 E HN 0.848 nan 8.360 nan 0.000 0.450 13 I N 0.883 121.279 120.570 -0.290 0.000 2.361 13 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 13 I C 2.220 178.083 176.117 -0.423 0.000 1.133 13 I CA 1.385 62.482 61.300 -0.339 0.000 1.413 13 I CB -0.690 36.897 38.000 -0.689 0.000 1.073 13 I HN 0.266 nan 8.210 nan 0.000 0.424 14 A N -0.173 122.314 122.820 -0.554 0.000 1.930 14 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 14 A C 2.192 179.443 177.584 -0.556 0.000 1.175 14 A CA 1.687 53.299 52.037 -0.708 0.000 0.627 14 A CB -0.951 17.317 19.000 -1.220 0.000 0.815 14 A HN 0.480 nan 8.150 nan 0.000 0.443 15 L N -0.205 120.778 121.223 -0.401 0.000 2.056 15 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 15 L C 2.353 179.143 176.870 -0.134 0.000 1.078 15 L CA 2.334 57.077 54.840 -0.163 0.000 0.749 15 L CB -0.673 41.333 42.059 -0.088 0.000 0.901 15 L HN 0.393 nan 8.230 nan 0.000 0.433 16 R N 0.277 120.686 120.500 -0.153 0.000 2.096 16 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 16 R C 2.114 178.341 176.300 -0.122 0.000 1.139 16 R CA 2.426 58.469 56.100 -0.094 0.000 0.952 16 R CB -0.928 29.346 30.300 -0.042 0.000 0.854 16 R HN 0.542 nan 8.270 nan 0.000 0.436 17 I N 0.115 120.556 120.570 -0.214 0.000 2.252 17 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 17 I C 2.323 178.352 176.117 -0.147 0.000 1.102 17 I CA 1.067 62.218 61.300 -0.247 0.000 1.385 17 I CB -0.298 37.448 38.000 -0.423 0.000 1.064 17 I HN 0.229 nan 8.210 nan 0.000 0.414 18 L N 0.928 122.079 121.223 -0.120 0.000 2.042 18 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 18 L C 2.748 179.599 176.870 -0.031 0.000 1.076 18 L CA 1.668 56.479 54.840 -0.048 0.000 0.749 18 L CB -0.298 41.765 42.059 0.006 0.000 0.893 18 L HN 0.084 nan 8.230 nan 0.000 0.432 19 R N -0.380 120.100 120.500 -0.035 0.000 2.096 19 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 19 R C 2.347 178.636 176.300 -0.017 0.000 1.127 19 R CA 1.242 57.331 56.100 -0.017 0.000 0.968 19 R CB -0.596 29.697 30.300 -0.011 0.000 0.861 19 R HN 0.552 nan 8.270 nan 0.000 0.440 20 A N 0.579 123.381 122.820 -0.030 0.000 1.902 20 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 20 A C 2.375 179.949 177.584 -0.016 0.000 1.181 20 A CA 1.423 53.446 52.037 -0.023 0.000 0.623 20 A CB -0.825 18.154 19.000 -0.035 0.000 0.818 20 A HN 0.445 nan 8.150 nan 0.000 0.443 21 C N -0.722 118.565 119.300 -0.022 0.000 2.429 21 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 21 C C 2.715 177.702 174.990 -0.004 0.000 1.262 21 C CA 1.289 60.301 59.018 -0.009 0.000 1.733 21 C CB -1.084 26.651 27.740 -0.010 0.000 2.010 21 C HN 0.624 nan 8.230 nan 0.000 0.483 22 K N 0.737 121.134 120.400 -0.005 0.000 2.032 22 K HA -0.194 4.125 4.320 -0.000 0.000 0.209 22 K C 1.905 178.505 176.600 0.000 0.000 1.048 22 K CA 1.642 57.928 56.287 -0.001 0.000 0.927 22 K CB -0.269 32.230 32.500 -0.001 0.000 0.712 22 K HN 0.584 nan 8.250 nan 0.000 0.441 23 E N 0.482 120.682 120.200 -0.000 0.000 2.160 23 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 23 E C 1.667 178.268 176.600 0.002 0.000 0.991 23 E CA 0.813 57.214 56.400 0.002 0.000 0.810 23 E CB 0.020 29.721 29.700 0.002 0.000 0.742 23 E HN 0.276 nan 8.360 nan 0.000 0.466 24 L N -0.719 120.505 121.223 0.001 0.000 2.592 24 L HA 0.129 4.469 4.340 -0.000 0.000 0.227 24 L C 1.330 178.201 176.870 0.002 0.000 1.127 24 L CA 0.351 55.191 54.840 0.002 0.000 0.884 24 L CB 0.187 42.247 42.059 0.001 0.000 1.065 24 L HN 0.313 nan 8.230 nan 0.000 0.457 25 G N 0.949 109.751 108.800 0.002 0.000 2.159 25 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 25 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 25 G C 0.274 175.176 174.900 0.004 0.000 0.977 25 G CA -0.088 45.014 45.100 0.003 0.000 0.652 25 G HN 0.290 nan 8.290 nan 0.000 0.531 26 I N 0.684 121.256 120.570 0.005 0.000 2.575 26 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 26 I C 0.911 177.033 176.117 0.007 0.000 1.085 26 I CA -0.163 61.142 61.300 0.007 0.000 1.403 26 I CB 0.798 38.803 38.000 0.008 0.000 1.409 26 I HN -0.023 nan 8.210 nan 0.000 0.557 27 K N 3.620 124.026 120.400 0.010 0.000 2.249 27 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 27 K C -0.060 176.546 176.600 0.011 0.000 1.033 27 K CA -0.399 55.894 56.287 0.010 0.000 0.946 27 K CB 0.897 33.404 32.500 0.011 0.000 1.005 27 K HN 0.681 nan 8.250 nan 0.000 0.469 28 T N -1.343 113.217 114.554 0.009 0.000 2.829 28 T HA 0.483 4.832 4.350 -0.000 0.000 0.282 28 T C -0.350 174.358 174.700 0.013 0.000 0.990 28 T CA -0.863 61.244 62.100 0.012 0.000 1.028 28 T CB 1.004 69.881 68.868 0.015 0.000 0.951 28 T HN 0.135 nan 8.240 nan 0.000 0.460 29 V N 2.599 122.523 119.914 0.017 0.000 2.407 29 V HA 0.708 4.828 4.120 -0.000 0.000 0.291 29 V C 0.269 176.386 176.094 0.038 0.000 1.018 29 V CA -1.048 61.262 62.300 0.017 0.000 0.842 29 V CB 1.117 32.941 31.823 0.002 0.000 0.996 29 V HN 1.267 nan 8.190 nan 0.000 0.426 30 A N 5.238 128.087 122.820 0.048 0.000 2.260 30 A HA 0.784 5.104 4.320 -0.000 0.000 0.308 30 A C -0.201 177.465 177.584 0.136 0.000 1.254 30 A CA -0.497 51.595 52.037 0.091 0.000 0.874 30 A CB 0.937 19.913 19.000 -0.041 0.000 1.153 30 A HN 1.189 nan 8.150 nan 0.000 0.527 31 V N 2.071 122.068 119.914 0.138 0.000 2.472 31 V HA 0.839 4.959 4.120 -0.000 0.000 0.290 31 V C -0.388 175.803 176.094 0.160 0.000 1.037 31 V CA -0.465 61.878 62.300 0.072 0.000 0.908 31 V CB 0.378 32.185 31.823 -0.027 0.000 0.985 31 V HN 1.121 nan 8.190 nan 0.000 0.454 32 H N 1.388 120.422 119.070 -0.061 0.000 2.985 32 H HA 0.831 5.386 4.556 -0.000 0.000 0.360 32 H C -0.087 175.103 175.328 -0.230 0.000 1.221 32 H CA -0.260 55.760 56.048 -0.046 0.000 1.121 32 H CB 1.362 31.140 29.762 0.026 0.000 1.854 32 H HN 0.872 nan 8.280 nan 0.000 0.551 33 S N 0.168 115.744 115.700 -0.207 0.000 2.645 33 S HA 0.119 4.589 4.470 -0.000 0.000 0.266 33 S C 1.316 175.936 174.600 0.034 0.000 1.258 33 S CA -0.131 57.924 58.200 -0.241 0.000 0.990 33 S CB 1.114 64.205 63.200 -0.181 0.000 0.967 33 S HN 1.014 nan 8.310 nan 0.000 0.556 34 S N 0.987 116.679 115.700 -0.014 0.000 2.419 34 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 34 S C 1.839 176.531 174.600 0.152 0.000 1.016 34 S CA 0.673 58.914 58.200 0.070 0.000 0.974 34 S CB -1.114 62.085 63.200 -0.001 0.000 0.786 34 S HN 1.164 nan 8.310 nan 0.000 0.492 35 A N 1.107 124.028 122.820 0.168 0.000 2.167 35 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 35 A C 1.224 178.998 177.584 0.317 0.000 1.151 35 A CA 0.964 53.153 52.037 0.254 0.000 0.735 35 A CB -0.216 18.982 19.000 0.330 0.000 0.802 35 A HN 0.452 nan 8.150 nan 0.000 0.467 36 D N -1.042 119.551 120.400 0.322 0.000 2.525 36 D HA 0.128 4.768 4.640 -0.000 0.000 0.229 36 D C 1.438 177.822 176.300 0.139 0.000 1.202 36 D CA -0.103 54.074 54.000 0.296 0.000 0.828 36 D CB -0.007 40.996 40.800 0.338 0.000 1.008 36 D HN 0.271 nan 8.370 nan 0.000 0.493 37 R N 0.344 120.918 120.500 0.124 0.000 2.152 37 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 37 R C 0.208 176.473 176.300 -0.058 0.000 1.117 37 R CA 0.913 56.972 56.100 -0.068 0.000 0.981 37 R CB 0.320 30.657 30.300 0.061 0.000 0.870 37 R HN 0.062 nan 8.270 nan 0.000 0.451 38 D N 0.113 120.577 120.400 0.106 0.000 2.363 38 D HA 0.096 4.735 4.640 -0.000 0.000 0.214 38 D C 0.141 176.601 176.300 0.268 0.000 1.093 38 D CA 0.022 54.144 54.000 0.203 0.000 0.837 38 D CB 0.251 41.242 40.800 0.319 0.000 0.948 38 D HN 0.095 nan 8.370 nan 0.000 0.507 39 L N 0.947 122.262 121.223 0.154 0.000 2.485 39 L HA -0.005 4.335 4.340 -0.000 0.000 0.275 39 L C 1.880 178.801 176.870 0.086 0.000 1.207 39 L CA -0.279 54.647 54.840 0.143 0.000 0.855 39 L CB 0.809 42.943 42.059 0.124 0.000 1.114 39 L HN -0.242 nan 8.230 nan 0.000 0.485 40 K N 2.212 122.711 120.400 0.165 0.000 2.074 40 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 40 K C 2.122 178.742 176.600 0.033 0.000 1.048 40 K CA 2.062 58.407 56.287 0.097 0.000 0.926 40 K CB -0.210 32.372 32.500 0.136 0.000 0.713 40 K HN 0.766 nan 8.250 nan 0.000 0.444 41 H N -0.915 118.134 119.070 -0.036 0.000 2.462 41 H HA 0.004 4.560 4.556 -0.000 0.000 0.292 41 H C 1.775 177.066 175.328 -0.062 0.000 1.049 41 H CA 1.323 57.335 56.048 -0.059 0.000 1.334 41 H CB -0.540 29.170 29.762 -0.087 0.000 1.404 41 H HN 0.036 nan 8.280 nan 0.000 0.544 42 V N 1.913 121.358 119.914 -0.782 0.000 2.358 42 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 42 V C 2.999 178.910 176.094 -0.306 0.000 1.047 42 V CA 1.418 63.331 62.300 -0.645 0.000 1.035 42 V CB -0.531 30.926 31.823 -0.609 0.000 0.658 42 V HN 0.301 nan 8.190 nan 0.000 0.452 43 L N -0.891 120.207 121.223 -0.208 0.000 2.275 43 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 43 L C 2.023 178.836 176.870 -0.096 0.000 1.119 43 L CA 1.200 55.963 54.840 -0.128 0.000 0.790 43 L CB -0.396 41.601 42.059 -0.104 0.000 0.919 43 L HN 0.316 nan 8.230 nan 0.000 0.443 44 L N -0.732 120.439 121.223 -0.087 0.000 2.616 44 L HA 0.270 4.610 4.340 -0.000 0.000 0.229 44 L C 1.349 178.196 176.870 -0.040 0.000 1.110 44 L CA -0.478 54.333 54.840 -0.048 0.000 0.884 44 L CB -0.006 42.041 42.059 -0.020 0.000 1.115 44 L HN 0.090 nan 8.230 nan 0.000 0.481 45 A N -0.034 122.749 122.820 -0.061 0.000 2.366 45 A HA 0.045 4.365 4.320 -0.000 0.000 0.249 45 A C 0.717 178.285 177.584 -0.027 0.000 1.084 45 A CA -0.204 51.812 52.037 -0.035 0.000 0.794 45 A CB 0.247 19.219 19.000 -0.047 0.000 1.034 45 A HN 0.158 nan 8.150 nan 0.000 0.491 46 D N 0.201 120.594 120.400 -0.011 0.000 2.149 46 D HA -0.010 4.629 4.640 -0.000 0.000 0.201 46 D C 0.194 176.490 176.300 -0.006 0.000 0.972 46 D CA 1.375 55.370 54.000 -0.007 0.000 0.835 46 D CB 0.256 41.056 40.800 -0.000 0.000 0.966 46 D HN 0.727 nan 8.370 nan 0.000 0.476 47 E N -0.499 119.699 120.200 -0.003 0.000 2.340 47 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 47 E C -0.629 175.976 176.600 0.008 0.000 0.891 47 E CA -0.533 55.868 56.400 0.002 0.000 0.757 47 E CB 2.592 32.296 29.700 0.007 0.000 1.231 47 E HN -0.032 nan 8.360 nan 0.000 0.439 48 T N -1.736 112.832 114.554 0.024 0.000 2.906 48 T HA 0.730 5.080 4.350 -0.000 0.000 0.295 48 T C -0.865 173.891 174.700 0.093 0.000 1.061 48 T CA -0.701 61.444 62.100 0.074 0.000 1.000 48 T CB 1.383 70.282 68.868 0.051 0.000 1.103 48 T HN 0.163 nan 8.240 nan 0.000 0.486 49 V N 1.447 121.424 119.914 0.105 0.000 2.697 49 V HA 0.399 4.519 4.120 -0.000 0.000 0.300 49 V C -0.032 175.860 176.094 -0.337 0.000 1.115 49 V CA -1.266 61.003 62.300 -0.053 0.000 0.912 49 V CB 1.358 33.142 31.823 -0.065 0.000 1.024 49 V HN 1.325 nan 8.190 nan 0.000 0.431 50 C N 6.803 125.832 119.300 -0.451 0.000 2.464 50 C HA 0.495 4.955 4.460 -0.000 0.000 0.370 50 C C 1.754 176.497 174.990 -0.413 0.000 1.267 50 C CA -0.220 58.352 59.018 -0.744 0.000 1.781 50 C CB -1.087 26.363 27.740 -0.483 0.000 2.431 50 C HN 0.900 nan 8.230 nan 0.000 0.556 51 I N 4.242 124.556 120.570 -0.426 0.000 3.860 51 I HA 0.503 4.673 4.170 -0.000 0.000 0.319 51 I C 0.830 176.789 176.117 -0.262 0.000 1.279 51 I CA 0.478 61.600 61.300 -0.297 0.000 1.220 51 I CB -0.401 37.423 38.000 -0.294 0.000 1.027 51 I HN 0.763 nan 8.210 nan 0.000 0.428 52 G N 1.329 109.962 108.800 -0.277 0.000 2.315 52 G HA2 0.302 4.262 3.960 -0.000 0.000 0.294 52 G HA3 0.302 4.262 3.960 -0.000 0.000 0.294 52 G C -3.330 171.451 174.900 -0.197 0.000 1.300 52 G CA -0.738 44.234 45.100 -0.212 0.000 0.843 52 G HN -0.152 nan 8.290 nan 0.000 0.527 53 P HA 0.408 nan 4.420 nan 0.000 0.275 53 P C 1.255 178.448 177.300 -0.179 0.000 1.266 53 P CA 0.670 63.683 63.100 -0.145 0.000 0.793 53 P CB 0.815 32.439 31.700 -0.127 0.000 1.074 54 A N 1.427 124.098 122.820 -0.249 0.000 1.873 54 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 54 A C -1.101 176.343 177.584 -0.233 0.000 1.269 54 A CA 1.748 53.544 52.037 -0.401 0.000 0.671 54 A CB -2.969 15.317 19.000 -1.190 0.000 0.842 54 A HN 0.562 nan 8.150 nan 0.000 0.460 55 P HA 0.049 nan 4.420 nan 0.000 0.261 55 P C 0.586 177.947 177.300 0.102 0.000 1.165 55 P CA 0.992 64.053 63.100 -0.064 0.000 0.759 55 P CB 0.419 32.081 31.700 -0.064 0.000 0.772 56 S N 2.722 118.602 115.700 0.299 0.000 2.359 56 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 56 S C 1.908 176.610 174.600 0.170 0.000 1.035 56 S CA 1.655 60.078 58.200 0.372 0.000 1.018 56 S CB -1.404 62.144 63.200 0.580 0.000 0.876 56 S HN 0.591 nan 8.310 nan 0.000 0.448 57 V N 0.963 120.958 119.914 0.135 0.000 2.439 57 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 57 V C 1.617 177.719 176.094 0.013 0.000 1.074 57 V CA 1.811 64.154 62.300 0.071 0.000 1.076 57 V CB -0.714 31.143 31.823 0.057 0.000 0.664 57 V HN 0.418 nan 8.190 nan 0.000 0.461 58 K N 0.590 120.982 120.400 -0.013 0.000 2.361 58 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 58 K C 1.780 178.300 176.600 -0.133 0.000 1.032 58 K CA 0.972 57.219 56.287 -0.066 0.000 1.048 58 K CB 0.497 32.955 32.500 -0.070 0.000 0.842 58 K HN 0.788 nan 8.250 nan 0.000 0.526 59 S N -0.540 115.052 115.700 -0.180 0.000 3.627 59 S HA 0.020 4.490 4.470 -0.000 0.000 0.190 59 S C 1.729 176.064 174.600 -0.442 0.000 0.880 59 S CA -0.319 57.651 58.200 -0.383 0.000 0.894 59 S CB -0.696 62.147 63.200 -0.595 0.000 1.095 59 S HN 0.061 nan 8.310 nan 0.000 0.655 60 Y N 2.673 122.848 120.300 -0.207 0.000 2.256 60 Y HA 0.172 4.722 4.550 -0.000 0.000 0.288 60 Y C 2.137 177.878 175.900 -0.264 0.000 1.155 60 Y CA 0.907 58.764 58.100 -0.404 0.000 1.203 60 Y CB -0.688 37.169 38.460 -1.005 0.000 0.980 60 Y HN 0.215 nan 8.280 nan 0.000 0.530 61 L N -0.320 120.909 121.223 0.010 0.000 2.567 61 L HA 0.050 4.390 4.340 -0.000 0.000 0.225 61 L C 0.573 177.398 176.870 -0.075 0.000 1.119 61 L CA -0.063 54.778 54.840 0.001 0.000 0.871 61 L CB -0.310 41.807 42.059 0.097 0.000 1.036 61 L HN 0.052 nan 8.230 nan 0.000 0.459 62 N N 1.517 120.158 118.700 -0.097 0.000 2.466 62 N HA 0.069 4.809 4.740 -0.000 0.000 0.263 62 N C 1.041 176.505 175.510 -0.076 0.000 1.178 62 N CA 0.163 53.163 53.050 -0.083 0.000 0.983 62 N CB 0.180 38.611 38.487 -0.092 0.000 1.331 62 N HN 0.142 nan 8.380 nan 0.000 0.500 63 I N 3.972 124.517 120.570 -0.042 0.000 2.087 63 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 63 I C -0.543 175.631 176.117 0.094 0.000 1.054 63 I CA 1.239 62.571 61.300 0.054 0.000 1.311 63 I CB -1.004 37.089 38.000 0.155 0.000 1.024 63 I HN 0.468 nan 8.210 nan 0.000 0.402 64 P HA -0.140 nan 4.420 nan 0.000 0.218 64 P C 1.320 178.629 177.300 0.015 0.000 1.149 64 P CA 1.920 65.047 63.100 0.045 0.000 0.817 64 P CB -0.075 31.642 31.700 0.028 0.000 0.785 65 A N -0.320 122.488 122.820 -0.020 0.000 1.898 65 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 65 A C 2.251 179.804 177.584 -0.051 0.000 1.181 65 A CA 1.282 53.287 52.037 -0.053 0.000 0.620 65 A CB -1.584 17.357 19.000 -0.099 0.000 0.819 65 A HN 0.103 nan 8.150 nan 0.000 0.442 66 I N -0.168 120.382 120.570 -0.033 0.000 2.163 66 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 66 I C 2.293 178.396 176.117 -0.024 0.000 1.085 66 I CA 1.401 62.693 61.300 -0.014 0.000 1.347 66 I CB -0.280 37.751 38.000 0.050 0.000 1.044 66 I HN 0.304 nan 8.210 nan 0.000 0.408 67 I N -0.326 120.259 120.570 0.026 0.000 2.208 67 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 67 I C 2.744 178.838 176.117 -0.039 0.000 1.097 67 I CA 1.693 62.980 61.300 -0.021 0.000 1.363 67 I CB -0.359 37.706 38.000 0.109 0.000 1.051 67 I HN 0.267 nan 8.210 nan 0.000 0.413 68 S N 0.688 116.389 115.700 0.001 0.000 2.368 68 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 68 S C 2.243 176.827 174.600 -0.026 0.000 1.030 68 S CA 1.283 59.489 58.200 0.010 0.000 0.999 68 S CB -0.249 62.952 63.200 0.001 0.000 0.844 68 S HN 0.446 nan 8.310 nan 0.000 0.459 69 A N 1.166 123.948 122.820 -0.063 0.000 1.978 69 A HA 0.185 4.505 4.320 -0.000 0.000 0.220 69 A C 2.427 179.952 177.584 -0.097 0.000 1.170 69 A CA 1.863 53.856 52.037 -0.073 0.000 0.636 69 A CB -1.242 17.708 19.000 -0.084 0.000 0.810 69 A HN 0.830 nan 8.150 nan 0.000 0.448 70 A N -0.493 122.205 122.820 -0.204 0.000 1.930 70 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 70 A C 1.896 179.423 177.584 -0.094 0.000 1.176 70 A CA 1.392 53.220 52.037 -0.348 0.000 0.632 70 A CB -0.356 18.056 19.000 -0.980 0.000 0.819 70 A HN 0.607 nan 8.150 nan 0.000 0.445 71 E N 0.066 120.300 120.200 0.057 0.000 2.047 71 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 71 E C 1.837 178.517 176.600 0.133 0.000 0.987 71 E CA 1.551 58.110 56.400 0.265 0.000 0.799 71 E CB -0.391 29.455 29.700 0.243 0.000 0.752 71 E HN 0.805 nan 8.360 nan 0.000 0.449 72 I N 0.595 121.204 120.570 0.064 0.000 2.454 72 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 72 I C 2.479 178.617 176.117 0.035 0.000 1.156 72 I CA 1.486 62.810 61.300 0.040 0.000 1.433 72 I CB -0.797 37.213 38.000 0.017 0.000 1.082 72 I HN 0.071 nan 8.210 nan 0.000 0.432 73 T N -1.920 112.652 114.554 0.030 0.000 3.081 73 T HA 0.344 4.694 4.350 -0.000 0.000 0.255 73 T C 1.636 176.363 174.700 0.046 0.000 1.113 73 T CA 0.359 62.474 62.100 0.025 0.000 1.082 73 T CB 0.049 68.920 68.868 0.006 0.000 0.939 73 T HN 0.640 nan 8.240 nan 0.000 0.506 74 G N 1.501 110.349 108.800 0.081 0.000 2.160 74 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.244 74 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.244 74 G C 0.257 175.230 174.900 0.122 0.000 1.022 74 G CA -0.065 45.098 45.100 0.105 0.000 0.741 74 G HN 1.151 nan 8.290 nan 0.000 0.508 75 A N -0.744 122.150 122.820 0.122 0.000 2.425 75 A HA 0.680 5.000 4.320 -0.000 0.000 0.242 75 A C 1.697 179.430 177.584 0.247 0.000 1.077 75 A CA 0.660 52.759 52.037 0.105 0.000 0.781 75 A CB 0.728 19.724 19.000 -0.008 0.000 1.020 75 A HN 1.560 nan 8.150 nan 0.000 0.494 76 V N -1.953 118.073 119.914 0.186 0.000 3.565 76 V HA 0.586 4.706 4.120 -0.000 0.000 0.260 76 V C 0.705 176.937 176.094 0.231 0.000 1.231 76 V CA 0.838 63.263 62.300 0.208 0.000 1.100 76 V CB -1.331 30.550 31.823 0.096 0.000 0.807 76 V HN 1.637 nan 8.190 nan 0.000 0.454 77 A N -0.105 122.807 122.820 0.153 0.000 2.610 77 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 77 A C -1.376 176.216 177.584 0.013 0.000 1.086 77 A CA -0.612 51.479 52.037 0.090 0.000 0.677 77 A CB 1.570 20.589 19.000 0.031 0.000 1.278 77 A HN 0.228 nan 8.150 nan 0.000 0.414 78 I N 1.629 122.195 120.570 -0.008 0.000 2.466 78 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 78 I C -0.828 175.264 176.117 -0.042 0.000 1.026 78 I CA -0.532 60.762 61.300 -0.009 0.000 1.078 78 I CB 1.907 39.917 38.000 0.017 0.000 1.249 78 I HN 0.724 nan 8.210 nan 0.000 0.429 79 H N 8.583 127.604 119.070 -0.081 0.000 2.640 79 H HA 0.306 4.862 4.556 -0.000 0.000 0.297 79 H C -2.005 173.273 175.328 -0.084 0.000 1.073 79 H CA -2.223 53.745 56.048 -0.133 0.000 1.305 79 H CB 1.779 31.465 29.762 -0.127 0.000 1.404 79 H HN 0.324 nan 8.280 nan 0.000 0.459 80 P HA 0.059 nan 4.420 nan 0.000 0.236 80 P C 0.866 178.269 177.300 0.172 0.000 1.177 80 P CA 1.086 64.310 63.100 0.208 0.000 0.773 80 P CB 0.692 32.535 31.700 0.238 0.000 0.878 81 G N 0.682 109.651 108.800 0.282 0.000 2.550 81 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.277 81 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.277 81 G C -0.668 174.266 174.900 0.056 0.000 1.190 81 G CA 0.323 45.410 45.100 -0.021 0.000 0.971 81 G HN 0.427 nan 8.290 nan 0.000 0.559 82 Y N -0.994 119.349 120.300 0.071 0.000 2.562 82 Y HA 0.714 5.264 4.550 -0.000 0.000 0.343 82 Y C 0.962 176.879 175.900 0.029 0.000 1.025 82 Y CA -0.496 57.634 58.100 0.050 0.000 1.082 82 Y CB 0.964 39.437 38.460 0.023 0.000 1.264 82 Y HN 2.614 nan 8.280 nan 0.000 0.478 83 G N 1.623 110.574 108.800 0.252 0.000 2.601 83 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 83 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 83 G C 0.079 175.007 174.900 0.047 0.000 1.294 83 G CA 0.455 45.577 45.100 0.037 0.000 0.912 83 G HN 1.318 nan 8.290 nan 0.000 0.574 84 F N -2.044 117.926 119.950 0.032 0.000 2.797 84 F HA -0.321 4.206 4.527 -0.000 0.000 0.230 84 F C 2.247 178.042 175.800 -0.009 0.000 1.480 84 F CA 2.424 60.421 58.000 -0.006 0.000 1.923 84 F CB -1.221 37.745 39.000 -0.057 0.000 0.481 84 F HN 0.470 nan 8.300 nan 0.000 0.259 85 L N 0.465 121.806 121.223 0.196 0.000 2.700 85 L HA 0.141 4.480 4.340 -0.000 0.000 0.234 85 L C 1.868 178.902 176.870 0.273 0.000 1.156 85 L CA 0.594 55.470 54.840 0.060 0.000 0.946 85 L CB -0.247 41.524 42.059 -0.480 0.000 1.216 85 L HN 0.527 nan 8.230 nan 0.000 0.493 86 S N -0.303 115.566 115.700 0.282 0.000 2.400 86 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 86 S C 1.260 176.076 174.600 0.360 0.000 1.025 86 S CA 1.043 59.450 58.200 0.345 0.000 0.993 86 S CB -0.136 63.208 63.200 0.239 0.000 0.808 86 S HN 0.557 nan 8.310 nan 0.000 0.478 87 E N 1.304 121.650 120.200 0.242 0.000 2.736 87 E HA 0.238 4.588 4.350 -0.000 0.000 0.208 87 E C -0.639 176.049 176.600 0.147 0.000 0.996 87 E CA -0.306 56.208 56.400 0.190 0.000 1.104 87 E CB 0.209 29.986 29.700 0.129 0.000 1.111 87 E HN 0.375 nan 8.360 nan 0.000 0.455 88 N N 1.023 119.832 118.700 0.181 0.000 2.485 88 N HA 0.156 4.896 4.740 -0.000 0.000 0.243 88 N C 0.570 176.134 175.510 0.090 0.000 0.987 88 N CA 0.003 53.135 53.050 0.136 0.000 0.940 88 N CB 1.381 39.959 38.487 0.152 0.000 1.122 88 N HN 0.083 nan 8.380 nan 0.000 0.509 89 A N 4.356 127.190 122.820 0.023 0.000 1.978 89 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 89 A C 1.755 179.300 177.584 -0.065 0.000 1.170 89 A CA 1.272 53.278 52.037 -0.052 0.000 0.636 89 A CB -0.221 18.763 19.000 -0.028 0.000 0.810 89 A HN 0.722 nan 8.150 nan 0.000 0.448 90 N N -0.900 117.805 118.700 0.009 0.000 2.142 90 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 90 N C 1.522 177.059 175.510 0.045 0.000 1.023 90 N CA 1.464 54.527 53.050 0.022 0.000 0.852 90 N CB -0.689 37.830 38.487 0.052 0.000 0.998 90 N HN 0.650 nan 8.380 nan 0.000 0.424 91 F N 1.764 121.663 119.950 -0.085 0.000 2.075 91 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 91 F C 2.304 177.981 175.800 -0.205 0.000 1.113 91 F CA 1.412 59.363 58.000 -0.082 0.000 1.218 91 F CB -0.098 38.892 39.000 -0.017 0.000 0.984 91 F HN 0.049 nan 8.300 nan 0.000 0.472 92 A N -0.135 122.322 122.820 -0.604 0.000 1.917 92 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 92 A C 2.084 179.283 177.584 -0.640 0.000 1.182 92 A CA 2.081 53.401 52.037 -1.194 0.000 0.633 92 A CB -1.055 17.099 19.000 -1.409 0.000 0.819 92 A HN 0.621 nan 8.150 nan 0.000 0.448 93 E N -0.766 119.210 120.200 -0.374 0.000 2.051 93 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 93 E C 2.262 178.764 176.600 -0.164 0.000 0.991 93 E CA 1.360 57.631 56.400 -0.214 0.000 0.799 93 E CB -0.144 29.478 29.700 -0.129 0.000 0.748 93 E HN 0.751 nan 8.360 nan 0.000 0.449 94 Q N -0.257 119.457 119.800 -0.144 0.000 2.119 94 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 94 Q C 2.247 178.197 176.000 -0.082 0.000 0.972 94 Q CA 1.231 56.990 55.803 -0.073 0.000 0.847 94 Q CB 0.182 28.924 28.738 0.007 0.000 0.903 94 Q HN 0.198 nan 8.270 nan 0.000 0.433 95 V N 1.021 120.802 119.914 -0.222 0.000 2.255 95 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 95 V C 1.946 178.053 176.094 0.022 0.000 1.051 95 V CA 2.049 64.276 62.300 -0.121 0.000 1.018 95 V CB -0.405 31.218 31.823 -0.332 0.000 0.641 95 V HN 0.387 nan 8.190 nan 0.000 0.445 96 E N -0.105 120.053 120.200 -0.070 0.000 2.047 96 E HA -0.245 4.104 4.350 -0.000 0.000 0.191 96 E C 2.379 178.940 176.600 -0.064 0.000 0.987 96 E CA 1.373 57.745 56.400 -0.047 0.000 0.799 96 E CB -0.228 29.429 29.700 -0.070 0.000 0.752 96 E HN 0.630 nan 8.360 nan 0.000 0.449 97 R N 0.440 120.901 120.500 -0.065 0.000 2.193 97 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 97 R C 1.591 177.852 176.300 -0.065 0.000 1.110 97 R CA 1.486 57.549 56.100 -0.061 0.000 0.988 97 R CB -0.102 30.168 30.300 -0.050 0.000 0.871 97 R HN -0.100 nan 8.270 nan 0.000 0.458 98 S N -0.127 115.548 115.700 -0.042 0.000 2.593 98 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 98 S C 0.974 175.381 174.600 -0.321 0.000 0.966 98 S CA 0.458 58.626 58.200 -0.054 0.000 0.914 98 S CB 0.837 64.113 63.200 0.126 0.000 0.776 98 S HN 0.752 nan 8.310 nan 0.000 0.523 99 G N 0.880 109.479 108.800 -0.335 0.000 2.131 99 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.201 99 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.201 99 G C -0.248 174.195 174.900 -0.761 0.000 1.000 99 G CA -0.531 44.254 45.100 -0.526 0.000 0.680 99 G HN 0.388 nan 8.290 nan 0.000 0.514 100 F N -0.395 119.535 119.950 -0.033 0.000 2.561 100 F HA 0.711 5.237 4.527 -0.000 0.000 0.321 100 F C 0.722 176.509 175.800 -0.022 0.000 1.065 100 F CA -1.467 56.518 58.000 -0.024 0.000 0.934 100 F CB 1.328 40.315 39.000 -0.021 0.000 1.215 100 F HN -0.049 nan 8.300 nan 0.000 0.471 101 I N 2.448 123.128 120.570 0.182 0.000 2.441 101 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 101 I C -0.629 175.556 176.117 0.112 0.000 1.049 101 I CA -0.309 61.050 61.300 0.098 0.000 1.381 101 I CB 0.701 38.729 38.000 0.046 0.000 1.409 101 I HN 0.454 nan 8.210 nan 0.000 0.523 102 F N 7.756 127.661 119.950 -0.075 0.000 2.404 102 F HA 0.436 4.963 4.527 -0.000 0.000 0.358 102 F C 0.273 175.992 175.800 -0.135 0.000 1.120 102 F CA -0.587 57.338 58.000 -0.124 0.000 1.144 102 F CB 0.532 39.431 39.000 -0.168 0.000 1.133 102 F HN 0.264 nan 8.300 nan 0.000 0.495 103 I N 7.554 127.744 120.570 -0.633 0.000 2.352 103 I HA 0.353 4.523 4.170 -0.000 0.000 0.303 103 I C 0.661 176.237 176.117 -0.902 0.000 1.194 103 I CA 0.347 61.254 61.300 -0.655 0.000 1.518 103 I CB -1.086 36.513 38.000 -0.667 0.000 1.489 103 I HN 0.819 nan 8.210 nan 0.000 0.702 104 G N 6.542 114.983 108.800 -0.598 0.000 2.325 104 G HA2 0.316 4.276 3.960 -0.000 0.000 0.295 104 G HA3 0.316 4.276 3.960 -0.000 0.000 0.295 104 G C -3.286 171.574 174.900 -0.067 0.000 1.274 104 G CA -0.628 44.257 45.100 -0.358 0.000 0.857 104 G HN 0.125 nan 8.290 nan 0.000 0.499 105 P HA 0.379 nan 4.420 nan 0.000 0.282 105 P C -0.555 176.749 177.300 0.006 0.000 1.287 105 P CA -0.365 62.611 63.100 -0.207 0.000 0.792 105 P CB 0.812 32.267 31.700 -0.410 0.000 1.163 106 K N -0.239 120.120 120.400 -0.068 0.000 2.258 106 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 106 K C 1.589 178.149 176.600 -0.067 0.000 1.007 106 K CA -0.113 56.144 56.287 -0.050 0.000 0.941 106 K CB -0.009 32.459 32.500 -0.052 0.000 0.966 106 K HN 0.352 nan 8.250 nan 0.000 0.480 107 A N 2.831 125.575 122.820 -0.127 0.000 1.917 107 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 107 A C 1.781 179.331 177.584 -0.058 0.000 1.182 107 A CA 2.019 53.975 52.037 -0.135 0.000 0.633 107 A CB -0.650 18.254 19.000 -0.161 0.000 0.819 107 A HN 0.913 nan 8.150 nan 0.000 0.448 108 E N -0.659 119.517 120.200 -0.040 0.000 2.110 108 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 108 E C 1.884 178.492 176.600 0.012 0.000 0.988 108 E CA 1.558 57.950 56.400 -0.013 0.000 0.804 108 E CB -0.727 28.966 29.700 -0.012 0.000 0.745 108 E HN 0.579 nan 8.360 nan 0.000 0.458 109 T N 1.618 116.185 114.554 0.022 0.000 2.821 109 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 109 T C 2.007 176.759 174.700 0.087 0.000 1.046 109 T CA 0.904 63.047 62.100 0.071 0.000 1.139 109 T CB -0.195 68.723 68.868 0.084 0.000 0.871 109 T HN 0.125 nan 8.240 nan 0.000 0.454 110 I N 0.685 121.293 120.570 0.062 0.000 2.179 110 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 110 I C 2.906 179.052 176.117 0.048 0.000 1.088 110 I CA 1.287 62.628 61.300 0.068 0.000 1.357 110 I CB -0.332 37.696 38.000 0.046 0.000 1.051 110 I HN 0.130 nan 8.210 nan 0.000 0.409 111 R N 0.280 120.796 120.500 0.027 0.000 2.073 111 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 111 R C 2.313 178.632 176.300 0.033 0.000 1.134 111 R CA 1.424 57.539 56.100 0.024 0.000 0.952 111 R CB -0.719 29.588 30.300 0.011 0.000 0.850 111 R HN 0.247 nan 8.270 nan 0.000 0.433 112 L N 0.894 122.140 121.223 0.038 0.000 1.970 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 112 L C 2.044 178.946 176.870 0.054 0.000 1.071 112 L CA 1.962 56.829 54.840 0.044 0.000 0.751 112 L CB -0.421 41.667 42.059 0.049 0.000 0.889 112 L HN 0.112 nan 8.230 nan 0.000 0.432 113 M N -0.554 119.084 119.600 0.064 0.000 2.562 113 M HA 0.088 4.568 4.480 -0.000 0.000 0.257 113 M C 2.069 178.403 176.300 0.057 0.000 1.099 113 M CA 1.055 56.395 55.300 0.067 0.000 1.099 113 M CB -1.875 30.758 32.600 0.055 0.000 1.427 113 M HN 0.471 nan 8.290 nan 0.000 0.489 114 G N -0.141 108.689 108.800 0.049 0.000 2.650 114 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 114 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 114 G C 0.108 175.028 174.900 0.034 0.000 1.136 114 G CA 0.112 45.235 45.100 0.039 0.000 0.789 114 G HN 0.395 nan 8.290 nan 0.000 0.536 115 D N -0.131 120.293 120.400 0.039 0.000 2.414 115 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 115 D C 1.302 177.630 176.300 0.047 0.000 1.070 115 D CA -0.655 53.366 54.000 0.035 0.000 0.839 115 D CB 1.303 42.121 40.800 0.030 0.000 1.079 115 D HN 0.011 nan 8.370 nan 0.000 0.521 116 K N 2.608 123.034 120.400 0.043 0.000 2.052 116 K HA -0.186 4.134 4.320 -0.000 0.000 0.215 116 K C 1.447 178.089 176.600 0.071 0.000 1.053 116 K CA 1.602 57.924 56.287 0.059 0.000 0.934 116 K CB -0.004 32.518 32.500 0.037 0.000 0.717 116 K HN 0.345 nan 8.250 nan 0.000 0.450 117 V N 1.086 121.026 119.914 0.044 0.000 2.219 117 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 117 V C 2.346 178.465 176.094 0.041 0.000 1.053 117 V CA 2.400 64.720 62.300 0.033 0.000 1.009 117 V CB -0.654 31.179 31.823 0.017 0.000 0.636 117 V HN 0.458 nan 8.190 nan 0.000 0.445 118 S N 0.209 115.932 115.700 0.038 0.000 2.374 118 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 118 S C 2.139 176.767 174.600 0.048 0.000 1.037 118 S CA 1.598 59.820 58.200 0.036 0.000 1.024 118 S CB -0.698 62.523 63.200 0.034 0.000 0.861 118 S HN 0.695 nan 8.310 nan 0.000 0.456 119 A N 2.192 125.058 122.820 0.076 0.000 1.858 119 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 119 A C 2.107 179.743 177.584 0.086 0.000 1.190 119 A CA 1.392 53.494 52.037 0.107 0.000 0.617 119 A CB -0.756 18.359 19.000 0.191 0.000 0.827 119 A HN 0.424 nan 8.150 nan 0.000 0.443 120 I N 0.025 120.680 120.570 0.141 0.000 2.208 120 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 120 I C 2.993 179.129 176.117 0.031 0.000 1.097 120 I CA 1.526 62.901 61.300 0.124 0.000 1.363 120 I CB -1.577 36.515 38.000 0.153 0.000 1.051 120 I HN 0.388 nan 8.210 nan 0.000 0.413 121 A N 1.285 124.124 122.820 0.031 0.000 1.892 121 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 121 A C 2.591 180.171 177.584 -0.007 0.000 1.188 121 A CA 2.625 54.669 52.037 0.011 0.000 0.631 121 A CB -0.896 18.113 19.000 0.015 0.000 0.822 121 A HN 0.465 nan 8.150 nan 0.000 0.447 122 A N -1.343 121.470 122.820 -0.012 0.000 1.930 122 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 122 A C 2.179 179.721 177.584 -0.069 0.000 1.175 122 A CA 1.837 53.858 52.037 -0.025 0.000 0.627 122 A CB -0.431 18.564 19.000 -0.008 0.000 0.815 122 A HN 0.455 nan 8.150 nan 0.000 0.443 123 M N -0.235 119.282 119.600 -0.138 0.000 2.132 123 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 123 M C 1.927 178.143 176.300 -0.139 0.000 1.065 123 M CA 1.441 56.600 55.300 -0.235 0.000 1.122 123 M CB -1.193 31.075 32.600 -0.553 0.000 1.365 123 M HN 0.383 nan 8.290 nan 0.000 0.411 124 K N 0.392 120.746 120.400 -0.076 0.000 2.044 124 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 124 K C 2.152 178.734 176.600 -0.030 0.000 1.049 124 K CA 1.481 57.752 56.287 -0.027 0.000 0.927 124 K CB -0.174 32.326 32.500 0.000 0.000 0.713 124 K HN 0.257 nan 8.250 nan 0.000 0.443 125 K N 0.194 120.573 120.400 -0.034 0.000 2.020 125 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 125 K C 1.872 178.450 176.600 -0.036 0.000 1.050 125 K CA 1.602 57.873 56.287 -0.027 0.000 0.929 125 K CB -0.128 32.359 32.500 -0.022 0.000 0.714 125 K HN 0.161 nan 8.250 nan 0.000 0.443 126 A N -0.267 122.518 122.820 -0.058 0.000 2.235 126 A HA 0.153 4.473 4.320 -0.000 0.000 0.208 126 A C 1.113 178.645 177.584 -0.088 0.000 1.172 126 A CA 0.949 52.942 52.037 -0.072 0.000 0.786 126 A CB -0.256 18.689 19.000 -0.091 0.000 0.804 126 A HN 0.543 nan 8.150 nan 0.000 0.479 127 G N -1.282 107.474 108.800 -0.072 0.000 2.149 127 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.235 127 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.235 127 G C 0.035 174.878 174.900 -0.094 0.000 1.018 127 G CA 0.106 45.170 45.100 -0.060 0.000 0.728 127 G HN 0.738 nan 8.290 nan 0.000 0.508 128 V N 2.452 122.291 119.914 -0.125 0.000 2.461 128 V HA 0.396 4.516 4.120 -0.000 0.000 0.275 128 V C -1.164 174.929 176.094 -0.002 0.000 1.047 128 V CA -1.325 60.891 62.300 -0.140 0.000 0.955 128 V CB 1.323 32.996 31.823 -0.250 0.000 0.988 128 V HN 0.272 nan 8.190 nan 0.000 0.471 129 P HA 0.156 nan 4.420 nan 0.000 0.267 129 P C -0.480 177.019 177.300 0.331 0.000 1.209 129 P CA 0.033 63.237 63.100 0.174 0.000 0.763 129 P CB 0.497 32.281 31.700 0.140 0.000 0.816 130 C N 2.699 122.188 119.300 0.315 0.000 2.668 130 C HA 0.386 4.846 4.460 -0.000 0.000 0.355 130 C C 0.480 175.723 174.990 0.422 0.000 1.277 130 C CA -0.644 58.607 59.018 0.389 0.000 1.787 130 C CB 2.091 29.987 27.740 0.259 0.000 2.233 130 C HN 0.349 nan 8.230 nan 0.000 0.495 131 V N 3.936 124.054 119.914 0.340 0.000 2.529 131 V HA 0.134 4.254 4.120 -0.000 0.000 0.292 131 V C -1.809 174.376 176.094 0.153 0.000 1.028 131 V CA -0.267 62.152 62.300 0.198 0.000 1.074 131 V CB 0.131 32.013 31.823 0.098 0.000 0.958 131 V HN 0.736 nan 8.190 nan 0.000 0.481 132 P HA 0.551 nan 4.420 nan 0.000 0.274 132 P C 0.094 177.435 177.300 0.067 0.000 1.231 132 P CA 0.104 63.262 63.100 0.097 0.000 0.790 132 P CB 1.176 32.932 31.700 0.093 0.000 0.951 133 G N -0.699 108.141 108.800 0.067 0.000 2.606 133 G HA2 0.360 4.320 3.960 -0.000 0.000 0.300 133 G HA3 0.360 4.320 3.960 -0.000 0.000 0.300 133 G C 0.445 175.383 174.900 0.064 0.000 1.360 133 G CA -0.105 45.043 45.100 0.080 0.000 0.783 133 G HN 0.352 nan 8.290 nan 0.000 0.484 134 S N -0.517 115.235 115.700 0.087 0.000 2.515 134 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 134 S C 0.294 174.922 174.600 0.046 0.000 0.987 134 S CA 1.126 59.366 58.200 0.065 0.000 0.936 134 S CB -0.267 62.986 63.200 0.089 0.000 0.766 134 S HN 0.671 nan 8.310 nan 0.000 0.528 135 D N 1.959 122.378 120.400 0.032 0.000 3.038 135 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 135 D C 0.561 176.862 176.300 0.001 0.000 1.182 135 D CA 1.647 55.648 54.000 0.003 0.000 0.852 135 D CB -1.708 39.098 40.800 0.010 0.000 0.932 135 D HN 1.077 nan 8.370 nan 0.000 0.406 136 G N -0.100 108.692 108.800 -0.014 0.000 2.515 136 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 136 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 136 G C -2.921 172.011 174.900 0.052 0.000 1.274 136 G CA -0.905 44.196 45.100 0.001 0.000 0.874 136 G HN 0.204 nan 8.290 nan 0.000 0.631 137 P HA 0.384 nan 4.420 nan 0.000 0.269 137 P C 0.354 177.699 177.300 0.075 0.000 1.217 137 P CA -0.200 62.958 63.100 0.097 0.000 0.783 137 P CB 0.425 32.171 31.700 0.077 0.000 0.898 138 L N 1.066 122.336 121.223 0.079 0.000 2.350 138 L HA 0.462 4.802 4.340 -0.000 0.000 0.275 138 L C 1.474 178.367 176.870 0.038 0.000 1.099 138 L CA -0.286 54.586 54.840 0.053 0.000 0.808 138 L CB 0.593 42.680 42.059 0.047 0.000 1.149 138 L HN 0.458 nan 8.230 nan 0.000 0.442 139 G N 0.481 109.299 108.800 0.030 0.000 2.525 139 G HA2 0.178 4.138 3.960 -0.000 0.000 0.287 139 G HA3 0.178 4.138 3.960 -0.000 0.000 0.287 139 G C 0.068 174.980 174.900 0.021 0.000 1.350 139 G CA -0.392 44.722 45.100 0.024 0.000 1.039 139 G HN 0.798 nan 8.290 nan 0.000 0.513 140 D N -0.679 119.731 120.400 0.017 0.000 2.424 140 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 140 D C -0.493 175.815 176.300 0.014 0.000 1.150 140 D CA -0.131 53.878 54.000 0.015 0.000 0.831 140 D CB 0.840 41.648 40.800 0.013 0.000 0.981 140 D HN 0.194 nan 8.370 nan 0.000 0.500 141 D N 1.494 121.903 120.400 0.016 0.000 2.428 141 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 141 D C 1.182 177.493 176.300 0.018 0.000 1.123 141 D CA -0.494 53.515 54.000 0.015 0.000 0.869 141 D CB 1.235 42.044 40.800 0.014 0.000 1.032 141 D HN -0.264 nan 8.370 nan 0.000 0.506 142 M N 2.490 122.101 119.600 0.019 0.000 2.202 142 M HA -0.130 4.349 4.480 -0.000 0.000 0.262 142 M C 1.195 177.511 176.300 0.026 0.000 1.063 142 M CA 1.111 56.425 55.300 0.023 0.000 1.097 142 M CB -0.392 32.221 32.600 0.022 0.000 1.382 142 M HN 0.386 nan 8.290 nan 0.000 0.413 143 D N 0.267 120.680 120.400 0.022 0.000 2.117 143 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 143 D C 1.847 178.160 176.300 0.021 0.000 0.987 143 D CA 1.641 55.653 54.000 0.021 0.000 0.829 143 D CB -0.154 40.657 40.800 0.017 0.000 0.961 143 D HN 0.558 nan 8.370 nan 0.000 0.460 144 K N 0.310 120.721 120.400 0.018 0.000 2.186 144 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 144 K C 1.720 178.330 176.600 0.016 0.000 1.052 144 K CA 0.626 56.922 56.287 0.016 0.000 0.965 144 K CB -0.001 32.508 32.500 0.014 0.000 0.746 144 K HN -0.129 nan 8.250 nan 0.000 0.457 145 N N 1.659 120.372 118.700 0.021 0.000 2.084 145 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 145 N C 1.787 177.311 175.510 0.022 0.000 1.030 145 N CA 1.275 54.338 53.050 0.022 0.000 0.849 145 N CB -0.185 38.318 38.487 0.028 0.000 1.012 145 N HN 0.288 nan 8.380 nan 0.000 0.423 146 R N 0.584 121.107 120.500 0.038 0.000 2.120 146 R HA 0.040 4.380 4.340 -0.000 0.000 0.234 146 R C 2.161 178.474 176.300 0.021 0.000 1.123 146 R CA 1.095 57.230 56.100 0.058 0.000 0.975 146 R CB -0.241 30.105 30.300 0.077 0.000 0.866 146 R HN 0.193 nan 8.270 nan 0.000 0.446 147 A N 1.215 124.043 122.820 0.014 0.000 1.902 147 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 147 A C 2.109 179.681 177.584 -0.020 0.000 1.181 147 A CA 1.269 53.308 52.037 0.003 0.000 0.623 147 A CB -0.428 18.577 19.000 0.008 0.000 0.818 147 A HN 0.163 nan 8.150 nan 0.000 0.443 148 I N -0.103 120.455 120.570 -0.021 0.000 2.179 148 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 148 I C 2.954 179.019 176.117 -0.086 0.000 1.088 148 I CA 1.215 62.495 61.300 -0.032 0.000 1.357 148 I CB -0.319 37.673 38.000 -0.013 0.000 1.051 148 I HN 0.331 nan 8.210 nan 0.000 0.409 149 A N 0.403 123.142 122.820 -0.136 0.000 1.933 149 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 149 A C 2.398 179.724 177.584 -0.430 0.000 1.175 149 A CA 1.935 53.772 52.037 -0.334 0.000 0.628 149 A CB -0.571 18.202 19.000 -0.378 0.000 0.814 149 A HN 0.394 nan 8.150 nan 0.000 0.444 150 K N -0.511 119.754 120.400 -0.225 0.000 2.097 150 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 150 K C 2.325 178.870 176.600 -0.091 0.000 1.050 150 K CA 1.190 57.402 56.287 -0.124 0.000 0.938 150 K CB -0.200 32.290 32.500 -0.016 0.000 0.718 150 K HN 0.440 nan 8.250 nan 0.000 0.442 151 R N 0.728 121.182 120.500 -0.076 0.000 2.070 151 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 151 R C 2.286 178.560 176.300 -0.042 0.000 1.137 151 R CA 1.608 57.683 56.100 -0.041 0.000 0.945 151 R CB -0.284 30.000 30.300 -0.026 0.000 0.845 151 R HN 0.232 nan 8.270 nan 0.000 0.430 152 I N -0.155 120.372 120.570 -0.072 0.000 2.252 152 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 152 I C 0.784 176.861 176.117 -0.068 0.000 1.102 152 I CA 1.118 62.383 61.300 -0.057 0.000 1.385 152 I CB -0.191 37.763 38.000 -0.075 0.000 1.064 152 I HN 0.524 nan 8.210 nan 0.000 0.414 153 G N 0.045 108.761 108.800 -0.140 0.000 3.338 153 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 153 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 153 G C -0.688 174.156 174.900 -0.094 0.000 1.053 153 G CA -0.976 44.069 45.100 -0.091 0.000 0.852 153 G HN 0.045 nan 8.290 nan 0.000 0.545 154 Y N 2.565 122.884 120.300 0.031 0.000 2.357 154 Y HA 0.453 5.003 4.550 -0.000 0.000 0.340 154 Y C -0.538 175.394 175.900 0.053 0.000 1.260 154 Y CA -0.665 57.459 58.100 0.040 0.000 1.425 154 Y CB 0.325 38.802 38.460 0.029 0.000 1.326 154 Y HN 0.546 nan 8.280 nan 0.000 0.580 155 P HA 0.311 nan 4.420 nan 0.000 0.276 155 P C -0.960 176.497 177.300 0.262 0.000 1.244 155 P CA -0.333 62.967 63.100 0.333 0.000 0.801 155 P CB 1.435 33.343 31.700 0.347 0.000 1.006 156 V N -1.118 118.929 119.914 0.222 0.000 3.158 156 V HA 0.744 4.864 4.120 -0.000 0.000 0.311 156 V C -0.750 175.358 176.094 0.023 0.000 1.181 156 V CA -1.049 61.317 62.300 0.110 0.000 1.054 156 V CB 1.937 33.770 31.823 0.016 0.000 1.085 156 V HN 0.422 nan 8.190 nan 0.000 0.446 157 I N 1.021 121.590 120.570 -0.003 0.000 2.647 157 I HA 0.593 4.763 4.170 -0.000 0.000 0.295 157 I C -1.104 174.962 176.117 -0.086 0.000 1.078 157 I CA -0.674 60.576 61.300 -0.084 0.000 1.048 157 I CB 2.019 39.965 38.000 -0.089 0.000 1.239 157 I HN 0.579 nan 8.210 nan 0.000 0.421 158 I N 6.260 126.758 120.570 -0.119 0.000 2.304 158 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 158 I C -0.086 175.872 176.117 -0.265 0.000 1.018 158 I CA -0.532 60.674 61.300 -0.157 0.000 1.260 158 I CB 0.703 38.644 38.000 -0.100 0.000 1.390 158 I HN 0.486 nan 8.210 nan 0.000 0.475 159 K N 4.027 124.122 120.400 -0.508 0.000 2.207 159 K HA 0.755 5.075 4.320 -0.000 0.000 0.255 159 K C -0.380 175.846 176.600 -0.624 0.000 0.941 159 K CA -0.450 55.435 56.287 -0.669 0.000 0.825 159 K CB 2.325 34.130 32.500 -1.158 0.000 1.119 159 K HN 0.746 nan 8.250 nan 0.000 0.430 160 A N 1.708 124.355 122.820 -0.287 0.000 2.293 160 A HA 0.484 4.804 4.320 -0.000 0.000 0.302 160 A C -0.235 177.370 177.584 0.035 0.000 1.119 160 A CA -0.548 51.424 52.037 -0.109 0.000 0.823 160 A CB 0.567 19.538 19.000 -0.049 0.000 1.097 160 A HN 0.792 nan 8.150 nan 0.000 0.491 170 R N 2.454 122.891 120.500 -0.104 0.000 2.480 170 R HA 0.805 5.145 4.340 -0.000 0.000 0.306 170 R C -1.296 174.893 176.300 -0.185 0.000 0.958 170 R CA -0.511 55.518 56.100 -0.118 0.000 0.861 170 R CB 2.026 32.275 30.300 -0.086 0.000 1.171 170 R HN 0.453 nan 8.270 nan 0.000 0.445 171 V N 4.550 124.345 119.914 -0.197 0.000 2.378 171 V HA 0.307 4.426 4.120 -0.000 0.000 0.288 171 V C -0.103 175.912 176.094 -0.132 0.000 1.016 171 V CA -0.961 61.176 62.300 -0.271 0.000 0.840 171 V CB 1.555 33.172 31.823 -0.343 0.000 0.994 171 V HN 0.444 nan 8.190 nan 0.000 0.431 172 V N 6.372 126.241 119.914 -0.075 0.000 2.432 172 V HA 0.353 4.473 4.120 -0.000 0.000 0.271 172 V C 1.116 177.240 176.094 0.049 0.000 1.046 172 V CA -0.180 62.122 62.300 0.004 0.000 0.945 172 V CB 0.905 32.786 31.823 0.097 0.000 0.992 172 V HN 0.852 nan 8.190 nan 0.000 0.471 173 R N 2.884 123.329 120.500 -0.092 0.000 2.373 173 R HA 0.404 4.744 4.340 -0.000 0.000 0.221 173 R C 0.717 176.696 176.300 -0.535 0.000 0.893 173 R CA 0.428 56.444 56.100 -0.140 0.000 1.049 173 R CB 1.262 31.513 30.300 -0.082 0.000 1.119 173 R HN 0.826 nan 8.270 nan 0.000 0.535 174 G N -0.559 107.746 108.800 -0.825 0.000 2.606 174 G HA2 0.067 4.027 3.960 -0.000 0.000 0.300 174 G HA3 0.067 4.027 3.960 -0.000 0.000 0.300 174 G C -0.760 173.661 174.900 -0.798 0.000 1.360 174 G CA -0.533 43.878 45.100 -1.149 0.000 0.783 174 G HN -0.214 nan 8.290 nan 0.000 0.484 175 D N 0.023 120.171 120.400 -0.420 0.000 2.117 175 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 175 D C 2.746 179.012 176.300 -0.056 0.000 0.987 175 D CA 1.639 55.600 54.000 -0.064 0.000 0.829 175 D CB -0.327 40.482 40.800 0.014 0.000 0.961 175 D HN 0.481 nan 8.370 nan 0.000 0.460 176 A N 1.630 124.394 122.820 -0.092 0.000 1.958 176 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 176 A C 1.934 179.487 177.584 -0.052 0.000 1.178 176 A CA 2.076 54.075 52.037 -0.063 0.000 0.642 176 A CB -0.406 18.552 19.000 -0.070 0.000 0.816 176 A HN 0.395 nan 8.150 nan 0.000 0.453 177 E N -0.690 119.468 120.200 -0.070 0.000 2.476 177 E HA 0.040 4.390 4.350 -0.000 0.000 0.199 177 E C 1.685 178.275 176.600 -0.017 0.000 1.021 177 E CA 0.325 56.697 56.400 -0.047 0.000 0.907 177 E CB -0.483 29.180 29.700 -0.061 0.000 0.974 177 E HN 0.386 nan 8.360 nan 0.000 0.489 178 L N 2.381 123.610 121.223 0.010 0.000 1.956 178 L HA -0.190 4.149 4.340 -0.000 0.000 0.216 178 L C 2.570 179.460 176.870 0.032 0.000 1.073 178 L CA 2.694 57.570 54.840 0.059 0.000 0.762 178 L CB -1.034 41.098 42.059 0.123 0.000 0.889 178 L HN 0.180 nan 8.230 nan 0.000 0.433 179 A N -1.387 121.447 122.820 0.024 0.000 1.873 179 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 179 A C 2.221 179.807 177.584 0.003 0.000 1.193 179 A CA 2.212 54.257 52.037 0.014 0.000 0.629 179 A CB -0.784 18.223 19.000 0.011 0.000 0.826 179 A HN 0.696 nan 8.150 nan 0.000 0.447 180 Q N -0.494 119.304 119.800 -0.003 0.000 2.124 180 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 180 Q C 2.413 178.405 176.000 -0.014 0.000 0.977 180 Q CA 1.679 57.476 55.803 -0.010 0.000 0.850 180 Q CB -0.133 28.596 28.738 -0.015 0.000 0.901 180 Q HN 0.702 nan 8.270 nan 0.000 0.429 181 S N 0.471 116.162 115.700 -0.014 0.000 2.406 181 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 181 S C 1.887 176.473 174.600 -0.024 0.000 1.020 181 S CA 0.648 58.834 58.200 -0.023 0.000 0.965 181 S CB -0.049 63.135 63.200 -0.027 0.000 0.798 181 S HN 0.294 nan 8.310 nan 0.000 0.488 182 I N 1.706 122.269 120.570 -0.013 0.000 2.202 182 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 182 I C 2.397 178.507 176.117 -0.013 0.000 1.091 182 I CA 0.954 62.247 61.300 -0.013 0.000 1.368 182 I CB -0.531 37.469 38.000 0.000 0.000 1.058 182 I HN 0.237 nan 8.210 nan 0.000 0.410 183 S N 1.113 116.808 115.700 -0.008 0.000 2.343 183 S HA -0.279 4.191 4.470 -0.000 0.000 0.219 183 S C 2.032 176.625 174.600 -0.012 0.000 1.033 183 S CA 1.825 60.021 58.200 -0.007 0.000 1.014 183 S CB -0.596 62.601 63.200 -0.005 0.000 0.915 183 S HN 0.436 nan 8.310 nan 0.000 0.435 184 M N 1.624 121.215 119.600 -0.015 0.000 2.192 184 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 184 M C 1.884 178.170 176.300 -0.023 0.000 1.071 184 M CA 1.612 56.901 55.300 -0.019 0.000 1.082 184 M CB -0.663 31.923 32.600 -0.023 0.000 1.373 184 M HN 0.219 nan 8.290 nan 0.000 0.408 185 T N 0.137 114.674 114.554 -0.029 0.000 2.904 185 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 185 T C 1.735 176.418 174.700 -0.028 0.000 1.059 185 T CA 1.286 63.364 62.100 -0.037 0.000 1.137 185 T CB -0.085 68.749 68.868 -0.057 0.000 0.879 185 T HN 0.482 nan 8.240 nan 0.000 0.467 186 R N 0.882 121.371 120.500 -0.018 0.000 2.062 186 R HA 0.159 4.498 4.340 -0.000 0.000 0.229 186 R C 2.835 179.131 176.300 -0.007 0.000 1.128 186 R CA 1.067 57.162 56.100 -0.009 0.000 0.960 186 R CB -0.484 29.815 30.300 -0.003 0.000 0.855 186 R HN 0.289 nan 8.270 nan 0.000 0.432 187 A N 1.193 124.008 122.820 -0.008 0.000 2.009 187 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 187 A C 2.009 179.589 177.584 -0.007 0.000 1.175 187 A CA 2.137 54.169 52.037 -0.007 0.000 0.651 187 A CB -0.466 18.529 19.000 -0.008 0.000 0.815 187 A HN 0.476 nan 8.150 nan 0.000 0.459 188 E N -0.440 119.754 120.200 -0.011 0.000 2.021 188 E HA 0.257 4.607 4.350 -0.000 0.000 0.189 188 E C 1.201 177.796 176.600 -0.007 0.000 0.980 188 E CA 0.680 57.074 56.400 -0.011 0.000 0.803 188 E CB -0.197 29.493 29.700 -0.017 0.000 0.766 188 E HN 0.586 nan 8.360 nan 0.000 0.449 196 D N -1.574 118.843 120.400 0.028 0.000 2.516 196 D HA 0.734 5.373 4.640 -0.000 0.000 0.241 196 D C 1.068 177.385 176.300 0.027 0.000 1.246 196 D CA 1.265 55.278 54.000 0.022 0.000 0.808 196 D CB -0.415 40.395 40.800 0.016 0.000 1.147 196 D HN 1.388 nan 8.370 nan 0.000 0.527 197 M N 0.821 120.446 119.600 0.042 0.000 2.240 197 M HA 0.720 5.200 4.480 -0.000 0.000 0.333 197 M C 0.583 176.926 176.300 0.071 0.000 1.110 197 M CA -0.334 54.999 55.300 0.055 0.000 1.173 197 M CB 0.283 32.922 32.600 0.065 0.000 1.458 197 M HN 0.982 nan 8.290 nan 0.000 0.458 198 V N 0.535 120.491 119.914 0.071 0.000 3.040 198 V HA 0.982 5.102 4.120 -0.000 0.000 0.312 198 V C -0.949 175.219 176.094 0.124 0.000 1.115 198 V CA -1.088 61.238 62.300 0.042 0.000 0.998 198 V CB 1.229 33.035 31.823 -0.028 0.000 1.042 198 V HN 1.761 nan 8.190 nan 0.000 0.433 199 Y N 1.013 121.319 120.300 0.010 0.000 2.581 199 Y HA 0.851 5.400 4.550 -0.000 0.000 0.345 199 Y C -0.665 175.241 175.900 0.010 0.000 1.036 199 Y CA -1.554 56.552 58.100 0.011 0.000 1.042 199 Y CB 2.208 40.676 38.460 0.014 0.000 1.289 199 Y HN 0.902 nan 8.280 nan 0.000 0.471 200 M N 2.486 122.198 119.600 0.188 0.000 2.404 200 M HA 0.486 4.966 4.480 -0.000 0.000 0.338 200 M C -1.408 174.989 176.300 0.162 0.000 1.150 200 M CA -0.297 55.051 55.300 0.081 0.000 1.016 200 M CB 1.918 34.545 32.600 0.045 0.000 1.672 200 M HN 1.005 nan 8.290 nan 0.000 0.448 201 E N 2.764 123.022 120.200 0.096 0.000 2.356 201 E HA 0.284 4.634 4.350 -0.000 0.000 0.275 201 E C -1.663 174.975 176.600 0.064 0.000 0.904 201 E CA -0.791 55.678 56.400 0.116 0.000 0.757 201 E CB 2.278 32.087 29.700 0.181 0.000 1.232 201 E HN 0.682 nan 8.360 nan 0.000 0.442 202 K N 2.432 122.850 120.400 0.029 0.000 2.401 202 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 202 K C -1.201 175.427 176.600 0.046 0.000 1.018 202 K CA -0.101 56.181 56.287 -0.008 0.000 0.981 202 K CB 0.366 32.800 32.500 -0.111 0.000 0.933 202 K HN 0.346 nan 8.250 nan 0.000 0.477 203 Y N 5.428 125.690 120.300 -0.063 0.000 2.326 203 Y HA 0.273 4.823 4.550 -0.000 0.000 0.337 203 Y C -0.948 174.918 175.900 -0.056 0.000 1.023 203 Y CA -0.866 57.212 58.100 -0.037 0.000 1.143 203 Y CB 0.647 39.109 38.460 0.003 0.000 1.183 203 Y HN 0.463 nan 8.280 nan 0.000 0.485 204 L N 7.276 128.199 121.223 -0.499 0.000 2.371 204 L HA 0.290 4.630 4.340 -0.000 0.000 0.262 204 L C 1.078 177.575 176.870 -0.622 0.000 1.054 204 L CA -0.114 54.451 54.840 -0.458 0.000 0.924 204 L CB 1.031 42.932 42.059 -0.264 0.000 1.295 204 L HN 0.756 nan 8.230 nan 0.000 0.441 205 E N 2.043 121.839 120.200 -0.673 0.000 2.047 205 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 205 E C 0.059 176.621 176.600 -0.064 0.000 0.987 205 E CA 1.173 57.298 56.400 -0.457 0.000 0.799 205 E CB 0.319 29.892 29.700 -0.213 0.000 0.752 205 E HN 0.628 nan 8.360 nan 0.000 0.449 206 N N 0.857 119.541 118.700 -0.027 0.000 2.752 206 N HA 0.206 4.946 4.740 -0.000 0.000 0.260 206 N C -2.723 172.798 175.510 0.019 0.000 1.562 206 N CA -0.962 52.132 53.050 0.073 0.000 0.788 206 N CB 1.831 40.366 38.487 0.081 0.000 1.192 206 N HN 0.066 nan 8.380 nan 0.000 0.503 207 P HA 0.396 nan 4.420 nan 0.000 0.283 207 P C -0.591 176.736 177.300 0.045 0.000 1.271 207 P CA -0.519 62.591 63.100 0.016 0.000 0.841 207 P CB 1.836 33.556 31.700 0.032 0.000 1.122 208 R N -0.634 119.945 120.500 0.131 0.000 2.758 208 R HA 0.457 4.797 4.340 -0.000 0.000 0.265 208 R C -0.114 176.329 176.300 0.238 0.000 1.016 208 R CA -0.683 55.522 56.100 0.176 0.000 1.040 208 R CB 0.787 31.226 30.300 0.231 0.000 1.152 208 R HN 0.611 nan 8.270 nan 0.000 0.503 209 H N 0.607 119.751 119.070 0.122 0.000 2.623 209 H HA 0.389 4.945 4.556 -0.000 0.000 0.299 209 H C -1.333 174.090 175.328 0.159 0.000 1.052 209 H CA -0.584 55.547 56.048 0.138 0.000 1.231 209 H CB 0.711 30.517 29.762 0.073 0.000 1.389 209 H HN 0.103 nan 8.280 nan 0.000 0.469 210 V N 6.452 126.482 119.914 0.193 0.000 2.448 210 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 210 V C -0.422 175.823 176.094 0.250 0.000 1.025 210 V CA -0.712 61.734 62.300 0.243 0.000 0.859 210 V CB 1.431 33.391 31.823 0.229 0.000 0.988 210 V HN 0.897 nan 8.190 nan 0.000 0.431 211 E N 4.712 125.055 120.200 0.238 0.000 2.238 211 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 211 E C -1.664 175.060 176.600 0.205 0.000 0.887 211 E CA -0.971 55.567 56.400 0.231 0.000 0.769 211 E CB 2.542 32.366 29.700 0.205 0.000 1.187 211 E HN 0.406 nan 8.360 nan 0.000 0.416 212 I N 2.192 122.918 120.570 0.260 0.000 2.354 212 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 212 I C -0.254 175.993 176.117 0.217 0.000 0.989 212 I CA -0.566 60.849 61.300 0.192 0.000 1.188 212 I CB 1.668 39.738 38.000 0.117 0.000 1.342 212 I HN 0.550 nan 8.210 nan 0.000 0.457 213 Q N 6.337 126.230 119.800 0.156 0.000 2.294 213 Q HA 0.584 4.924 4.340 -0.000 0.000 0.257 213 Q C -0.904 175.187 176.000 0.152 0.000 0.955 213 Q CA -0.350 55.535 55.803 0.137 0.000 0.936 213 Q CB 1.078 29.878 28.738 0.104 0.000 1.188 213 Q HN 0.566 nan 8.270 nan 0.000 0.420 214 V N 2.030 122.034 119.914 0.150 0.000 2.960 214 V HA 0.764 4.884 4.120 -0.000 0.000 0.315 214 V C -1.067 175.103 176.094 0.127 0.000 1.087 214 V CA -1.033 61.358 62.300 0.151 0.000 0.982 214 V CB 2.002 33.944 31.823 0.198 0.000 1.039 214 V HN 0.747 nan 8.190 nan 0.000 0.437 215 L N 2.456 123.753 121.223 0.123 0.000 2.436 215 L HA 0.913 5.253 4.340 -0.000 0.000 0.268 215 L C -0.252 176.703 176.870 0.142 0.000 0.974 215 L CA -0.661 54.255 54.840 0.125 0.000 0.826 215 L CB 2.063 44.161 42.059 0.066 0.000 1.291 215 L HN 1.075 nan 8.230 nan 0.000 0.406 216 A N 0.963 123.896 122.820 0.188 0.000 2.374 216 A HA 0.557 4.877 4.320 -0.000 0.000 0.305 216 A C -0.268 177.364 177.584 0.080 0.000 1.053 216 A CA -0.600 51.536 52.037 0.165 0.000 0.726 216 A CB 1.165 20.341 19.000 0.294 0.000 1.229 216 A HN 0.806 nan 8.150 nan 0.000 0.431 217 D N 1.090 121.516 120.400 0.044 0.000 2.340 217 D HA 0.261 4.901 4.640 -0.000 0.000 0.220 217 D C 1.162 177.458 176.300 -0.005 0.000 1.039 217 D CA 0.889 54.895 54.000 0.010 0.000 0.866 217 D CB 0.034 40.837 40.800 0.006 0.000 0.913 217 D HN 1.540 nan 8.370 nan 0.000 0.523 218 G N 0.390 109.191 108.800 0.002 0.000 2.162 218 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 218 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 218 G C 0.459 175.357 174.900 -0.003 0.000 0.976 218 G CA 0.409 45.500 45.100 -0.015 0.000 0.655 218 G HN 0.512 nan 8.290 nan 0.000 0.533 219 Q N -1.104 118.700 119.800 0.006 0.000 2.115 219 Q HA 0.487 4.826 4.340 -0.000 0.000 0.249 219 Q C 1.432 177.439 176.000 0.012 0.000 0.830 219 Q CA 0.162 55.968 55.803 0.006 0.000 1.104 219 Q CB 1.142 29.881 28.738 0.001 0.000 1.207 219 Q HN 1.413 nan 8.270 nan 0.000 0.464 220 G N 1.216 110.028 108.800 0.021 0.000 2.195 220 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.246 220 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.246 220 G C -0.178 174.738 174.900 0.025 0.000 0.984 220 G CA -0.379 44.735 45.100 0.023 0.000 0.633 220 G HN 0.327 nan 8.290 nan 0.000 0.525 221 N N 1.014 119.730 118.700 0.027 0.000 2.399 221 N HA 0.727 5.466 4.740 -0.000 0.000 0.295 221 N C -0.150 175.386 175.510 0.043 0.000 1.048 221 N CA 0.592 53.658 53.050 0.026 0.000 0.886 221 N CB 1.967 40.462 38.487 0.014 0.000 1.185 221 N HN 1.019 nan 8.380 nan 0.000 0.487 222 A N 1.629 124.474 122.820 0.041 0.000 2.574 222 A HA 0.752 5.071 4.320 -0.000 0.000 0.297 222 A C -0.845 176.763 177.584 0.040 0.000 1.062 222 A CA -0.757 51.318 52.037 0.063 0.000 0.686 222 A CB 1.241 20.294 19.000 0.088 0.000 1.285 222 A HN 0.663 nan 8.150 nan 0.000 0.403 223 I N -1.224 119.366 120.570 0.034 0.000 2.969 223 I HA 0.826 4.996 4.170 -0.000 0.000 0.307 223 I C -1.081 175.051 176.117 0.026 0.000 1.149 223 I CA -1.222 60.057 61.300 -0.035 0.000 1.008 223 I CB 2.173 40.099 38.000 -0.122 0.000 1.232 223 I HN 0.782 nan 8.210 nan 0.000 0.435 224 Y N 2.270 122.547 120.300 -0.038 0.000 2.387 224 Y HA 0.797 5.347 4.550 -0.000 0.000 0.336 224 Y C -1.103 174.773 175.900 -0.039 0.000 1.067 224 Y CA -1.563 56.513 58.100 -0.040 0.000 1.114 224 Y CB 1.290 39.698 38.460 -0.087 0.000 1.208 224 Y HN 0.449 nan 8.280 nan 0.000 0.458 225 L N 4.864 126.137 121.223 0.082 0.000 2.709 225 L HA 0.675 5.015 4.340 -0.000 0.000 0.236 225 L C 0.590 177.499 176.870 0.067 0.000 1.266 225 L CA 0.181 55.029 54.840 0.013 0.000 0.987 225 L CB -0.104 41.961 42.059 0.010 0.000 1.306 225 L HN 1.151 nan 8.230 nan 0.000 0.467 226 A N 0.824 123.717 122.820 0.123 0.000 6.069 226 A HA -0.119 4.201 4.320 -0.000 0.000 0.278 226 A C 0.341 177.965 177.584 0.067 0.000 2.017 226 A CA 1.303 53.398 52.037 0.098 0.000 0.717 226 A CB -0.587 18.440 19.000 0.046 0.000 1.159 226 A HN 0.638 nan 8.150 nan 0.000 0.378 227 E N -0.033 120.186 120.200 0.031 0.000 2.445 227 E HA 0.806 5.155 4.350 -0.000 0.000 0.273 227 E C -0.732 175.888 176.600 0.032 0.000 0.961 227 E CA -0.920 55.500 56.400 0.034 0.000 0.807 227 E CB 1.161 30.862 29.700 0.001 0.000 1.362 227 E HN 0.829 nan 8.360 nan 0.000 0.453 228 R N 0.135 120.673 120.500 0.064 0.000 2.628 228 R HA 0.364 4.704 4.340 -0.000 0.000 0.288 228 R C -1.042 175.320 176.300 0.102 0.000 0.980 228 R CA -0.851 55.285 56.100 0.060 0.000 0.891 228 R CB 1.657 31.995 30.300 0.063 0.000 1.188 228 R HN 0.502 nan 8.270 nan 0.000 0.450 229 D N 1.885 122.336 120.400 0.084 0.000 2.317 229 D HA 0.162 4.802 4.640 -0.000 0.000 0.234 229 D C -0.403 175.963 176.300 0.109 0.000 1.112 229 D CA -0.285 53.787 54.000 0.119 0.000 0.840 229 D CB 1.137 41.992 40.800 0.093 0.000 1.078 229 D HN 0.555 nan 8.370 nan 0.000 0.486 230 C N 3.022 122.394 119.300 0.120 0.000 2.660 230 C HA 0.183 4.643 4.460 -0.000 0.000 0.265 230 C C 1.908 176.849 174.990 -0.082 0.000 1.573 230 C CA -0.487 58.505 59.018 -0.043 0.000 1.751 230 C CB -1.195 26.404 27.740 -0.235 0.000 3.033 230 C HN 0.540 nan 8.230 nan 0.000 0.511 231 S N 0.888 116.614 115.700 0.043 0.000 2.447 231 S HA 0.025 4.495 4.470 -0.000 0.000 0.233 231 S C 1.047 175.648 174.600 0.002 0.000 1.006 231 S CA 0.909 59.135 58.200 0.043 0.000 0.957 231 S CB -0.130 63.124 63.200 0.090 0.000 0.773 231 S HN 0.590 nan 8.310 nan 0.000 0.507 232 M N 3.165 122.767 119.600 0.003 0.000 2.538 232 M HA 0.242 4.722 4.480 -0.000 0.000 0.327 232 M C -0.197 176.059 176.300 -0.074 0.000 1.545 232 M CA 0.855 56.144 55.300 -0.018 0.000 1.380 232 M CB -0.745 31.825 32.600 -0.051 0.000 1.657 232 M HN 0.317 nan 8.290 nan 0.000 0.459 233 Q N 1.729 121.479 119.800 -0.083 0.000 2.451 233 Q HA 0.654 4.993 4.340 -0.000 0.000 0.281 233 Q C -0.664 175.253 176.000 -0.139 0.000 1.099 233 Q CA -0.951 54.777 55.803 -0.124 0.000 0.806 233 Q CB 3.240 31.892 28.738 -0.144 0.000 1.419 233 Q HN 0.520 nan 8.270 nan 0.000 0.427 234 R N 0.944 121.345 120.500 -0.165 0.000 2.451 234 R HA 0.366 4.706 4.340 -0.000 0.000 0.307 234 R C -0.811 175.389 176.300 -0.166 0.000 0.965 234 R CA -0.345 55.635 56.100 -0.200 0.000 0.865 234 R CB 0.654 30.762 30.300 -0.319 0.000 1.174 234 R HN 0.712 nan 8.270 nan 0.000 0.455 235 R N 3.780 124.203 120.500 -0.130 0.000 3.416 235 R HA -0.220 4.119 4.340 -0.000 0.000 0.263 235 R C -0.490 175.854 176.300 0.073 0.000 1.053 235 R CA 1.168 57.261 56.100 -0.013 0.000 0.705 235 R CB -1.733 28.611 30.300 0.074 0.000 1.124 235 R HN 0.961 nan 8.270 nan 0.000 0.444 236 H N -3.542 115.516 119.070 -0.019 0.000 3.415 236 H HA -0.198 4.358 4.556 -0.000 0.000 0.213 236 H C -0.234 175.059 175.328 -0.058 0.000 1.091 236 H CA 1.676 57.709 56.048 -0.026 0.000 1.182 236 H CB -0.892 28.870 29.762 -0.001 0.000 1.160 236 H HN 0.590 nan 8.280 nan 0.000 0.319 237 Q N 1.142 120.928 119.800 -0.022 0.000 2.293 237 Q HA 0.352 4.692 4.340 -0.000 0.000 0.261 237 Q C -0.010 175.924 176.000 -0.110 0.000 0.960 237 Q CA -0.671 55.095 55.803 -0.063 0.000 0.882 237 Q CB 1.875 30.575 28.738 -0.064 0.000 1.275 237 Q HN 0.141 nan 8.270 nan 0.000 0.445 238 K N 1.292 121.619 120.400 -0.123 0.000 2.416 238 K HA 0.035 4.355 4.320 -0.000 0.000 0.283 238 K C 0.281 176.808 176.600 -0.123 0.000 1.037 238 K CA -0.089 56.113 56.287 -0.141 0.000 0.995 238 K CB 0.816 33.219 32.500 -0.163 0.000 0.938 238 K HN 0.374 nan 8.250 nan 0.000 0.475 239 V N 2.483 122.326 119.914 -0.118 0.000 3.013 239 V HA 0.047 4.166 4.120 -0.000 0.000 0.238 239 V C 0.194 176.231 176.094 -0.095 0.000 1.161 239 V CA 0.216 62.450 62.300 -0.110 0.000 1.170 239 V CB 0.888 32.636 31.823 -0.125 0.000 0.917 239 V HN 0.442 nan 8.190 nan 0.000 0.478 240 V N 0.744 120.602 119.914 -0.093 0.000 2.789 240 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 240 V C -1.220 174.859 176.094 -0.025 0.000 1.073 240 V CA -0.610 61.649 62.300 -0.067 0.000 0.921 240 V CB 2.189 33.936 31.823 -0.127 0.000 1.009 240 V HN 0.438 nan 8.190 nan 0.000 0.426 241 E N 2.246 122.448 120.200 0.004 0.000 2.312 241 E HA 0.749 5.099 4.350 -0.000 0.000 0.267 241 E C -1.068 175.571 176.600 0.065 0.000 0.894 241 E CA -0.836 55.576 56.400 0.021 0.000 0.773 241 E CB 2.567 32.257 29.700 -0.017 0.000 1.241 241 E HN 0.870 nan 8.360 nan 0.000 0.432 242 E N 0.110 120.352 120.200 0.071 0.000 2.413 242 E HA 0.856 5.206 4.350 -0.000 0.000 0.277 242 E C -1.569 175.000 176.600 -0.051 0.000 0.958 242 E CA -1.490 54.944 56.400 0.056 0.000 0.779 242 E CB 1.911 31.732 29.700 0.202 0.000 1.278 242 E HN 0.445 nan 8.360 nan 0.000 0.456 243 A N 1.824 124.504 122.820 -0.232 0.000 2.488 243 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 243 A C -2.853 174.383 177.584 -0.580 0.000 1.044 243 A CA -1.453 50.431 52.037 -0.255 0.000 0.693 243 A CB 1.664 20.596 19.000 -0.113 0.000 1.272 243 A HN 0.499 nan 8.150 nan 0.000 0.402 244 P HA 0.478 nan 4.420 nan 0.000 0.289 244 P C -0.120 177.134 177.300 -0.076 0.000 1.299 244 P CA -0.258 62.756 63.100 -0.145 0.000 0.766 244 P CB 0.718 32.386 31.700 -0.054 0.000 1.226 245 A N 0.637 123.442 122.820 -0.026 0.000 2.362 245 A HA 0.483 4.803 4.320 -0.000 0.000 0.276 245 A C -2.164 175.420 177.584 -0.000 0.000 1.153 245 A CA -1.371 50.661 52.037 -0.009 0.000 0.813 245 A CB -1.261 17.705 19.000 -0.056 0.000 1.081 245 A HN 0.348 nan 8.150 nan 0.000 0.507 246 P HA 0.300 nan 4.420 nan 0.000 0.268 246 P C 1.020 178.300 177.300 -0.033 0.000 1.205 246 P CA 1.550 64.642 63.100 -0.013 0.000 0.771 246 P CB 0.814 32.469 31.700 -0.075 0.000 0.858 247 G N 1.994 110.780 108.800 -0.025 0.000 2.179 247 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 247 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 247 G C 0.028 174.930 174.900 0.003 0.000 0.977 247 G CA -0.466 44.636 45.100 0.003 0.000 0.641 247 G HN 0.463 nan 8.290 nan 0.000 0.533 248 I N 2.710 123.256 120.570 -0.040 0.000 2.315 248 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 248 I C 1.350 177.469 176.117 0.004 0.000 1.006 248 I CA 0.078 61.348 61.300 -0.050 0.000 1.265 248 I CB 0.525 38.465 38.000 -0.099 0.000 1.387 248 I HN 0.311 nan 8.210 nan 0.000 0.475 249 T N 4.410 118.983 114.554 0.032 0.000 2.816 249 T HA 0.338 4.688 4.350 -0.000 0.000 0.282 249 T C -1.792 172.932 174.700 0.040 0.000 0.993 249 T CA -1.440 60.682 62.100 0.036 0.000 0.994 249 T CB 1.205 70.097 68.868 0.040 0.000 1.025 249 T HN 0.312 nan 8.240 nan 0.000 0.529 250 P HA 0.029 nan 4.420 nan 0.000 0.219 250 P C 1.366 178.697 177.300 0.053 0.000 1.150 250 P CA 0.710 63.839 63.100 0.049 0.000 0.814 250 P CB 0.116 31.845 31.700 0.049 0.000 0.787 251 E N -0.485 119.744 120.200 0.049 0.000 2.028 251 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 251 E C 1.835 178.483 176.600 0.079 0.000 0.988 251 E CA 0.781 57.212 56.400 0.051 0.000 0.799 251 E CB -1.184 28.536 29.700 0.033 0.000 0.755 251 E HN -0.040 nan 8.360 nan 0.000 0.447 252 L N 0.902 122.184 121.223 0.098 0.000 2.079 252 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 252 L C 2.368 179.310 176.870 0.120 0.000 1.081 252 L CA 1.777 56.731 54.840 0.190 0.000 0.752 252 L CB -0.561 41.620 42.059 0.204 0.000 0.896 252 L HN 0.075 nan 8.230 nan 0.000 0.433 253 R N -0.687 119.828 120.500 0.025 0.000 2.073 253 R HA -0.213 4.126 4.340 -0.000 0.000 0.234 253 R C 2.522 178.696 176.300 -0.210 0.000 1.134 253 R CA 1.806 57.858 56.100 -0.079 0.000 0.952 253 R CB -0.272 30.033 30.300 0.009 0.000 0.850 253 R HN 0.327 nan 8.270 nan 0.000 0.433 254 R N -0.566 119.888 120.500 -0.077 0.000 2.066 254 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 254 R C 2.284 178.451 176.300 -0.222 0.000 1.131 254 R CA 1.815 57.855 56.100 -0.099 0.000 0.955 254 R CB -0.662 29.672 30.300 0.056 0.000 0.851 254 R HN 0.424 nan 8.270 nan 0.000 0.432 255 Y N 0.647 120.821 120.300 -0.209 0.000 2.053 255 Y HA -0.291 4.259 4.550 -0.000 0.000 0.277 255 Y C 2.061 177.746 175.900 -0.359 0.000 1.159 255 Y CA 2.022 59.992 58.100 -0.217 0.000 1.125 255 Y CB -0.341 38.045 38.460 -0.124 0.000 0.969 255 Y HN 0.173 nan 8.280 nan 0.000 0.492 256 I N 1.165 121.178 120.570 -0.930 0.000 2.439 256 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 256 I C 2.447 177.975 176.117 -0.981 0.000 1.139 256 I CA 1.635 62.190 61.300 -1.242 0.000 1.438 256 I CB -0.970 36.126 38.000 -1.508 0.000 1.085 256 I HN 0.407 nan 8.210 nan 0.000 0.427 257 G N -0.217 107.956 108.800 -1.046 0.000 2.459 257 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 257 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 257 G C 1.564 175.807 174.900 -1.095 0.000 1.183 257 G CA 0.882 45.074 45.100 -1.514 0.000 0.776 257 G HN 0.477 nan 8.290 nan 0.000 0.552 258 E N 0.016 119.717 120.200 -0.832 0.000 2.085 258 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 258 E C 2.774 179.184 176.600 -0.317 0.000 0.994 258 E CA 0.728 56.935 56.400 -0.321 0.000 0.801 258 E CB -0.073 29.513 29.700 -0.191 0.000 0.743 258 E HN 0.255 nan 8.360 nan 0.000 0.453 259 R N 0.055 120.274 120.500 -0.468 0.000 2.073 259 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 259 R C 2.444 178.472 176.300 -0.453 0.000 1.134 259 R CA 1.553 57.391 56.100 -0.436 0.000 0.952 259 R CB -0.445 29.539 30.300 -0.526 0.000 0.850 259 R HN 0.224 nan 8.270 nan 0.000 0.433 260 C N -0.516 118.435 119.300 -0.581 0.000 2.440 260 C HA 0.008 4.468 4.460 -0.000 0.000 0.278 260 C C 2.782 177.537 174.990 -0.393 0.000 1.295 260 C CA 0.606 59.174 59.018 -0.751 0.000 1.738 260 C CB -0.956 26.280 27.740 -0.841 0.000 1.987 260 C HN 0.615 nan 8.230 nan 0.000 0.492 261 A N 0.997 123.702 122.820 -0.192 0.000 1.972 261 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 261 A C 2.134 179.690 177.584 -0.046 0.000 1.169 261 A CA 2.092 54.112 52.037 -0.029 0.000 0.635 261 A CB -0.518 18.530 19.000 0.079 0.000 0.810 261 A HN 0.725 nan 8.150 nan 0.000 0.446 262 K N 0.095 120.434 120.400 -0.101 0.000 2.057 262 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 262 K C 2.000 178.564 176.600 -0.060 0.000 1.049 262 K CA 1.518 57.761 56.287 -0.073 0.000 0.931 262 K CB -0.456 31.994 32.500 -0.083 0.000 0.714 262 K HN 0.258 nan 8.250 nan 0.000 0.440 263 A N 0.777 123.528 122.820 -0.115 0.000 1.978 263 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 263 A C 2.398 180.012 177.584 0.049 0.000 1.170 263 A CA 1.670 53.669 52.037 -0.063 0.000 0.636 263 A CB -1.134 17.774 19.000 -0.154 0.000 0.810 263 A HN 0.598 nan 8.150 nan 0.000 0.448 264 C N -1.492 117.851 119.300 0.071 0.000 2.432 264 C HA -0.070 4.389 4.460 -0.000 0.000 0.277 264 C C 2.763 177.838 174.990 0.142 0.000 1.249 264 C CA 1.152 60.265 59.018 0.159 0.000 1.725 264 C CB -1.205 26.637 27.740 0.170 0.000 2.028 264 C HN 0.478 nan 8.230 nan 0.000 0.477 265 V N 1.045 121.008 119.914 0.082 0.000 2.295 265 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 265 V C 2.120 178.247 176.094 0.055 0.000 1.049 265 V CA 2.296 64.635 62.300 0.064 0.000 1.024 265 V CB -0.778 31.067 31.823 0.036 0.000 0.648 265 V HN 0.458 nan 8.190 nan 0.000 0.447 266 D N 0.465 120.889 120.400 0.039 0.000 2.116 266 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 266 D C 1.872 178.200 176.300 0.046 0.000 0.998 266 D CA 2.105 56.123 54.000 0.029 0.000 0.836 266 D CB -0.270 40.535 40.800 0.009 0.000 0.951 266 D HN 0.667 nan 8.370 nan 0.000 0.449 267 I N -3.896 116.720 120.570 0.077 0.000 3.578 267 I HA 0.274 4.444 4.170 -0.000 0.000 0.295 267 I C 1.086 177.266 176.117 0.105 0.000 1.280 267 I CA 0.566 61.922 61.300 0.093 0.000 1.347 267 I CB -0.124 37.950 38.000 0.124 0.000 1.051 267 I HN 0.015 nan 8.210 nan 0.000 0.460 268 G N 1.649 110.512 108.800 0.105 0.000 2.272 268 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.280 268 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.280 268 G C -0.056 174.901 174.900 0.095 0.000 1.067 268 G CA 0.172 45.321 45.100 0.082 0.000 0.902 268 G HN 0.661 nan 8.290 nan 0.000 0.500 269 Y N 0.393 120.717 120.300 0.041 0.000 2.497 269 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 269 Y C 0.956 176.878 175.900 0.036 0.000 1.199 269 Y CA 0.218 58.345 58.100 0.044 0.000 1.425 269 Y CB 0.546 39.047 38.460 0.068 0.000 1.291 269 Y HN 0.406 nan 8.280 nan 0.000 0.562 270 R N 4.154 124.211 120.500 -0.737 0.000 2.502 270 R HA 0.558 4.898 4.340 -0.000 0.000 0.300 270 R C -0.444 175.558 176.300 -0.496 0.000 0.984 270 R CA 0.267 56.128 56.100 -0.400 0.000 0.882 270 R CB 1.076 31.234 30.300 -0.236 0.000 1.180 270 R HN 1.013 nan 8.270 nan 0.000 0.444 271 G N 1.988 110.688 108.800 -0.165 0.000 2.447 271 G HA2 0.054 4.014 3.960 -0.000 0.000 0.220 271 G HA3 0.054 4.014 3.960 -0.000 0.000 0.220 271 G C -1.183 173.824 174.900 0.178 0.000 1.261 271 G CA -0.433 44.636 45.100 -0.052 0.000 1.000 271 G HN 0.830 nan 8.290 nan 0.000 0.515 272 A N -0.488 122.420 122.820 0.146 0.000 2.327 272 A HA 0.966 5.286 4.320 -0.000 0.000 0.283 272 A C 0.797 178.542 177.584 0.267 0.000 1.127 272 A CA 1.091 53.233 52.037 0.175 0.000 0.810 272 A CB 1.040 20.085 19.000 0.074 0.000 1.066 272 A HN 2.561 nan 8.150 nan 0.000 0.492 273 G N -0.368 108.513 108.800 0.134 0.000 2.677 273 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 273 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 273 G C -1.127 173.705 174.900 -0.113 0.000 1.435 273 G CA -0.353 44.712 45.100 -0.059 0.000 0.826 273 G HN 0.810 nan 8.290 nan 0.000 0.491 274 T N 0.370 114.800 114.554 -0.206 0.000 2.916 274 T HA 0.550 4.900 4.350 -0.000 0.000 0.298 274 T C -1.413 173.095 174.700 -0.319 0.000 1.031 274 T CA -0.220 61.809 62.100 -0.118 0.000 0.993 274 T CB 1.320 70.178 68.868 -0.016 0.000 1.045 274 T HN 0.291 nan 8.240 nan 0.000 0.454 275 F N 2.363 122.286 119.950 -0.046 0.000 2.385 275 F HA 0.365 4.892 4.527 -0.000 0.000 0.360 275 F C 0.969 176.612 175.800 -0.262 0.000 1.122 275 F CA -0.781 57.151 58.000 -0.114 0.000 1.090 275 F CB 1.053 40.038 39.000 -0.025 0.000 1.150 275 F HN 0.432 nan 8.300 nan 0.000 0.472 276 E N 3.940 123.948 120.200 -0.319 0.000 2.216 276 E HA 0.510 4.859 4.350 -0.000 0.000 0.279 276 E C -1.193 174.967 176.600 -0.732 0.000 0.997 276 E CA -0.494 55.675 56.400 -0.384 0.000 0.817 276 E CB 1.747 31.266 29.700 -0.301 0.000 1.096 276 E HN 0.363 nan 8.360 nan 0.000 0.393 277 F N 0.864 120.733 119.950 -0.136 0.000 2.620 277 F HA 0.414 4.941 4.527 -0.000 0.000 0.320 277 F C -0.298 175.498 175.800 -0.007 0.000 1.069 277 F CA -1.004 57.017 58.000 0.035 0.000 0.953 277 F CB 1.240 40.425 39.000 0.308 0.000 1.322 277 F HN 0.157 nan 8.300 nan 0.000 0.479 278 L N 1.891 123.342 121.223 0.380 0.000 2.307 278 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 278 L C -1.188 175.940 176.870 0.430 0.000 1.051 278 L CA -0.578 54.448 54.840 0.309 0.000 0.804 278 L CB 1.456 43.660 42.059 0.241 0.000 1.197 278 L HN 0.509 nan 8.230 nan 0.000 0.431 279 F N 3.205 123.219 119.950 0.107 0.000 2.493 279 F HA 0.514 5.041 4.527 -0.000 0.000 0.329 279 F C -0.387 175.387 175.800 -0.044 0.000 1.126 279 F CA -0.203 57.734 58.000 -0.106 0.000 0.937 279 F CB 1.293 40.157 39.000 -0.227 0.000 1.146 279 F HN 0.447 nan 8.300 nan 0.000 0.442 280 E N 4.559 124.403 120.200 -0.593 0.000 2.335 280 E HA 0.201 4.550 4.350 -0.000 0.000 0.280 280 E C -0.893 175.406 176.600 -0.502 0.000 0.918 280 E CA -0.690 55.460 56.400 -0.418 0.000 0.765 280 E CB 1.262 30.909 29.700 -0.089 0.000 1.218 280 E HN 0.752 nan 8.360 nan 0.000 0.425 281 N N 2.281 120.724 118.700 -0.429 0.000 2.714 281 N HA -0.246 4.494 4.740 -0.000 0.000 0.252 281 N C 0.520 175.801 175.510 -0.383 0.000 1.014 281 N CA 1.562 54.428 53.050 -0.307 0.000 0.735 281 N CB -1.056 37.345 38.487 -0.145 0.000 0.924 281 N HN 0.975 nan 8.380 nan 0.000 0.540 282 G N -1.197 107.211 108.800 -0.654 0.000 2.168 282 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 282 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 282 G C -0.172 174.442 174.900 -0.477 0.000 0.977 282 G CA 0.852 45.671 45.100 -0.467 0.000 0.659 282 G HN 0.526 nan 8.290 nan 0.000 0.533 283 E N -0.844 118.934 120.200 -0.703 0.000 2.244 283 E HA 0.678 5.028 4.350 -0.000 0.000 0.266 283 E C -0.744 175.393 176.600 -0.770 0.000 0.914 283 E CA -0.803 55.243 56.400 -0.589 0.000 0.794 283 E CB 1.435 30.808 29.700 -0.545 0.000 1.210 283 E HN 0.126 nan 8.360 nan 0.000 0.414 284 F N 0.977 120.688 119.950 -0.398 0.000 2.422 284 F HA 0.389 4.916 4.527 -0.000 0.000 0.333 284 F C -0.394 175.127 175.800 -0.465 0.000 1.095 284 F CA -0.616 57.209 58.000 -0.292 0.000 1.038 284 F CB 1.036 39.764 39.000 -0.455 0.000 1.156 284 F HN 0.297 nan 8.300 nan 0.000 0.483 285 Y N 2.883 123.511 120.300 0.548 0.000 2.315 285 Y HA 0.241 4.791 4.550 -0.000 0.000 0.324 285 Y C -0.463 175.810 175.900 0.621 0.000 1.062 285 Y CA -1.263 57.127 58.100 0.483 0.000 1.159 285 Y CB 1.175 39.788 38.460 0.255 0.000 1.145 285 Y HN 0.496 nan 8.280 nan 0.000 0.442 286 F N 4.186 124.481 119.950 0.574 0.000 2.607 286 F HA 0.171 4.698 4.527 -0.000 0.000 0.374 286 F C 0.212 176.036 175.800 0.041 0.000 1.104 286 F CA 0.675 58.756 58.000 0.136 0.000 1.296 286 F CB 0.517 39.597 39.000 0.134 0.000 1.085 286 F HN 0.575 nan 8.300 nan 0.000 0.584 287 I N 2.510 122.454 120.570 -1.044 0.000 3.518 287 I HA 0.144 4.314 4.170 -0.000 0.000 0.260 287 I C -0.295 175.110 176.117 -1.185 0.000 1.148 287 I CA 0.119 60.963 61.300 -0.760 0.000 1.440 287 I CB 0.331 38.069 38.000 -0.438 0.000 1.485 287 I HN 0.701 nan 8.210 nan 0.000 0.456 288 E N 0.670 120.052 120.200 -1.362 0.000 2.422 288 E HA 0.333 4.683 4.350 -0.000 0.000 0.280 288 E C -1.309 174.992 176.600 -0.499 0.000 1.091 288 E CA -0.811 55.059 56.400 -0.884 0.000 0.849 288 E CB 2.035 31.513 29.700 -0.370 0.000 1.353 288 E HN -0.005 nan 8.360 nan 0.000 0.449 289 M N 2.430 121.915 119.600 -0.192 0.000 2.181 289 M HA 0.401 4.881 4.480 -0.000 0.000 0.323 289 M C -1.515 174.656 176.300 -0.215 0.000 1.004 289 M CA -0.653 54.468 55.300 -0.300 0.000 0.941 289 M CB 1.247 33.604 32.600 -0.404 0.000 1.579 289 M HN 0.426 nan 8.290 nan 0.000 0.427 290 N N 3.603 122.179 118.700 -0.206 0.000 2.408 290 N HA 0.145 4.885 4.740 -0.000 0.000 0.257 290 N C -0.117 175.357 175.510 -0.060 0.000 1.064 290 N CA 0.011 53.008 53.050 -0.089 0.000 0.952 290 N CB 1.285 39.743 38.487 -0.047 0.000 1.093 290 N HN 0.627 nan 8.380 nan 0.000 0.490 291 T N 0.495 115.071 114.554 0.038 0.000 3.607 291 T HA 0.304 4.654 4.350 -0.000 0.000 0.225 291 T C 0.441 175.260 174.700 0.198 0.000 0.904 291 T CA -0.565 61.640 62.100 0.174 0.000 0.962 291 T CB -0.495 68.515 68.868 0.237 0.000 1.221 291 T HN 0.699 nan 8.240 nan 0.000 0.641 292 R N -1.216 119.372 120.500 0.147 0.000 2.789 292 R HA 0.577 4.917 4.340 -0.000 0.000 0.279 292 R C -1.484 174.879 176.300 0.104 0.000 1.010 292 R CA -1.230 54.944 56.100 0.124 0.000 0.855 292 R CB 0.141 30.524 30.300 0.140 0.000 1.312 292 R HN 0.111 nan 8.270 nan 0.000 0.479 293 I N 1.015 121.648 120.570 0.105 0.000 2.836 293 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 293 I C -0.237 175.972 176.117 0.154 0.000 1.174 293 I CA 0.489 61.844 61.300 0.091 0.000 1.405 293 I CB 0.876 38.891 38.000 0.025 0.000 1.385 293 I HN 0.503 nan 8.210 nan 0.000 0.594 294 Q N 3.463 123.350 119.800 0.145 0.000 2.297 294 Q HA 0.335 4.675 4.340 -0.000 0.000 0.268 294 Q C 0.898 176.935 176.000 0.062 0.000 1.045 294 Q CA -0.871 54.967 55.803 0.060 0.000 0.861 294 Q CB 2.004 30.755 28.738 0.022 0.000 1.344 294 Q HN 0.563 nan 8.270 nan 0.000 0.452 295 V N 1.282 120.985 119.914 -0.352 0.000 2.282 295 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 295 V C 1.833 177.841 176.094 -0.144 0.000 1.057 295 V CA 2.375 64.409 62.300 -0.443 0.000 1.032 295 V CB -0.540 30.954 31.823 -0.548 0.000 0.645 295 V HN 0.851 nan 8.190 nan 0.000 0.447 296 E N 0.919 121.048 120.200 -0.119 0.000 2.463 296 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 296 E C 1.728 178.271 176.600 -0.095 0.000 1.083 296 E CA 0.518 56.850 56.400 -0.113 0.000 0.872 296 E CB -0.799 28.854 29.700 -0.078 0.000 0.966 296 E HN 0.917 nan 8.360 nan 0.000 0.491 297 H N 0.906 119.971 119.070 -0.009 0.000 2.460 297 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 297 H C -0.978 174.357 175.328 0.012 0.000 1.103 297 H CA 0.999 57.056 56.048 0.013 0.000 1.292 297 H CB -1.595 28.186 29.762 0.033 0.000 1.376 297 H HN 0.183 nan 8.280 nan 0.000 0.531 298 P HA -0.128 nan 4.420 nan 0.000 0.218 298 P C 2.268 179.518 177.300 -0.083 0.000 1.149 298 P CA 1.819 64.765 63.100 -0.257 0.000 0.817 298 P CB -0.264 31.269 31.700 -0.278 0.000 0.785 299 V N -3.551 116.323 119.914 -0.066 0.000 2.490 299 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 299 V C 1.934 178.029 176.094 0.003 0.000 1.061 299 V CA 2.485 64.776 62.300 -0.014 0.000 1.064 299 V CB -2.334 29.479 31.823 -0.017 0.000 0.670 299 V HN 0.066 nan 8.190 nan 0.000 0.461 300 T N 0.588 115.151 114.554 0.014 0.000 2.777 300 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 300 T C 1.806 176.524 174.700 0.031 0.000 1.040 300 T CA 1.954 64.073 62.100 0.030 0.000 1.141 300 T CB -0.340 68.562 68.868 0.056 0.000 0.868 300 T HN 0.701 nan 8.240 nan 0.000 0.444 301 E N 0.740 120.964 120.200 0.039 0.000 2.160 301 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 301 E C 2.183 178.773 176.600 -0.017 0.000 0.991 301 E CA 0.915 57.331 56.400 0.027 0.000 0.810 301 E CB -0.152 29.579 29.700 0.052 0.000 0.742 301 E HN 0.363 nan 8.360 nan 0.000 0.466 302 M N 0.340 119.926 119.600 -0.024 0.000 2.099 302 M HA -0.088 4.392 4.480 -0.000 0.000 0.262 302 M C 2.595 178.837 176.300 -0.096 0.000 1.067 302 M CA 1.326 56.569 55.300 -0.096 0.000 1.124 302 M CB -0.905 31.710 32.600 0.024 0.000 1.353 302 M HN 0.217 nan 8.290 nan 0.000 0.410 303 I N -2.280 118.324 120.570 0.056 0.000 3.059 303 I HA -0.016 4.154 4.170 -0.000 0.000 0.270 303 I C 1.846 178.000 176.117 0.062 0.000 1.238 303 I CA 1.292 62.668 61.300 0.126 0.000 1.478 303 I CB -0.635 37.423 38.000 0.098 0.000 1.097 303 I HN 0.255 nan 8.210 nan 0.000 0.455 304 T N -3.318 111.249 114.554 0.021 0.000 2.969 304 T HA 0.434 4.784 4.350 -0.000 0.000 0.250 304 T C 1.680 176.386 174.700 0.010 0.000 1.021 304 T CA 0.488 62.599 62.100 0.018 0.000 1.003 304 T CB 0.375 69.243 68.868 -0.000 0.000 1.040 304 T HN 0.597 nan 8.240 nan 0.000 0.492 305 G N 1.102 109.892 108.800 -0.016 0.000 2.159 305 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 305 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 305 G C 0.049 174.945 174.900 -0.007 0.000 0.977 305 G CA 0.059 45.144 45.100 -0.026 0.000 0.652 305 G HN 0.738 nan 8.290 nan 0.000 0.531 306 V N 1.391 121.306 119.914 0.002 0.000 2.498 306 V HA 0.406 4.525 4.120 -0.000 0.000 0.279 306 V C 0.291 176.398 176.094 0.021 0.000 1.048 306 V CA -0.569 61.735 62.300 0.008 0.000 0.967 306 V CB 1.816 33.641 31.823 0.004 0.000 0.988 306 V HN 0.320 nan 8.190 nan 0.000 0.473 307 D N 4.314 124.725 120.400 0.019 0.000 2.422 307 D HA 0.192 4.832 4.640 -0.000 0.000 0.227 307 D C 0.981 177.294 176.300 0.022 0.000 1.190 307 D CA -0.026 53.991 54.000 0.028 0.000 0.905 307 D CB 1.112 41.923 40.800 0.018 0.000 1.034 307 D HN 0.460 nan 8.370 nan 0.000 0.507 308 L N 3.843 125.087 121.223 0.035 0.000 2.131 308 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 308 L C 2.164 179.013 176.870 -0.035 0.000 1.092 308 L CA 0.535 55.378 54.840 0.005 0.000 0.759 308 L CB -0.128 41.938 42.059 0.011 0.000 0.903 308 L HN 0.521 nan 8.230 nan 0.000 0.435 309 I N -0.126 120.411 120.570 -0.055 0.000 2.353 309 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 309 I C 2.435 178.545 176.117 -0.012 0.000 1.119 309 I CA 1.366 62.631 61.300 -0.059 0.000 1.417 309 I CB -0.818 37.126 38.000 -0.093 0.000 1.078 309 I HN 0.298 nan 8.210 nan 0.000 0.421 310 K N 0.576 120.972 120.400 -0.007 0.000 2.097 310 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 310 K C 1.933 178.533 176.600 -0.001 0.000 1.049 310 K CA 0.968 57.254 56.287 -0.001 0.000 0.933 310 K CB -0.007 32.494 32.500 0.001 0.000 0.717 310 K HN 0.246 nan 8.250 nan 0.000 0.442 311 E N 1.115 121.314 120.200 -0.002 0.000 2.110 311 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 311 E C 2.005 178.600 176.600 -0.009 0.000 0.988 311 E CA 1.099 57.498 56.400 -0.003 0.000 0.804 311 E CB -0.059 29.642 29.700 0.002 0.000 0.745 311 E HN 0.374 nan 8.360 nan 0.000 0.458 312 Q N 0.021 119.815 119.800 -0.010 0.000 2.135 312 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 312 Q C 2.363 178.337 176.000 -0.044 0.000 0.981 312 Q CA 0.933 56.718 55.803 -0.031 0.000 0.856 312 Q CB -0.062 28.665 28.738 -0.018 0.000 0.902 312 Q HN 0.281 nan 8.270 nan 0.000 0.425 313 L N -0.467 120.749 121.223 -0.012 0.000 2.131 313 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 313 L C 2.405 179.265 176.870 -0.017 0.000 1.087 313 L CA 0.814 55.648 54.840 -0.011 0.000 0.767 313 L CB -0.294 41.772 42.059 0.012 0.000 0.917 313 L HN 0.092 nan 8.230 nan 0.000 0.441 314 R N 0.350 120.843 120.500 -0.013 0.000 2.066 314 R HA -0.100 4.239 4.340 -0.000 0.000 0.232 314 R C 2.339 178.628 176.300 -0.018 0.000 1.131 314 R CA 1.413 57.506 56.100 -0.012 0.000 0.955 314 R CB -0.418 29.877 30.300 -0.008 0.000 0.851 314 R HN 0.266 nan 8.270 nan 0.000 0.432 315 I N 0.670 121.226 120.570 -0.023 0.000 2.163 315 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 315 I C 2.551 178.644 176.117 -0.041 0.000 1.085 315 I CA 1.416 62.698 61.300 -0.030 0.000 1.347 315 I CB -0.373 37.608 38.000 -0.033 0.000 1.044 315 I HN 0.218 nan 8.210 nan 0.000 0.408 316 A N 0.465 123.252 122.820 -0.055 0.000 2.019 316 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 316 A C 2.367 179.930 177.584 -0.035 0.000 1.164 316 A CA 1.640 53.641 52.037 -0.061 0.000 0.644 316 A CB -0.679 18.267 19.000 -0.089 0.000 0.805 316 A HN 0.453 nan 8.150 nan 0.000 0.449 317 A N -1.931 120.873 122.820 -0.025 0.000 2.206 317 A HA 0.391 4.711 4.320 -0.000 0.000 0.211 317 A C 1.809 179.384 177.584 -0.015 0.000 1.158 317 A CA 1.288 53.316 52.037 -0.015 0.000 0.761 317 A CB -0.813 18.181 19.000 -0.010 0.000 0.801 317 A HN 1.844 nan 8.150 nan 0.000 0.473 318 G N -1.541 107.248 108.800 -0.019 0.000 2.176 318 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 318 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 318 G C 0.049 174.941 174.900 -0.013 0.000 0.986 318 G CA 0.158 45.248 45.100 -0.016 0.000 0.643 318 G HN 0.608 nan 8.290 nan 0.000 0.522 319 Q N 1.018 120.811 119.800 -0.012 0.000 2.340 319 Q HA 0.457 4.797 4.340 -0.000 0.000 0.249 319 Q C -2.118 173.877 176.000 -0.008 0.000 0.957 319 Q CA -1.386 54.412 55.803 -0.009 0.000 0.882 319 Q CB 1.280 30.014 28.738 -0.008 0.000 1.235 319 Q HN 0.312 nan 8.270 nan 0.000 0.439 320 P HA 0.137 nan 4.420 nan 0.000 0.280 320 P C -0.489 176.809 177.300 -0.003 0.000 1.272 320 P CA -0.618 62.479 63.100 -0.004 0.000 0.819 320 P CB 0.655 32.354 31.700 -0.003 0.000 1.122 321 L N 0.715 121.937 121.223 -0.001 0.000 2.593 321 L HA -0.088 4.252 4.340 -0.000 0.000 0.287 321 L C 1.515 178.381 176.870 -0.007 0.000 1.243 321 L CA 0.566 55.404 54.840 -0.003 0.000 0.890 321 L CB -0.013 42.045 42.059 -0.002 0.000 1.134 321 L HN 0.485 nan 8.230 nan 0.000 0.502 322 S N 3.261 118.956 115.700 -0.008 0.000 2.456 322 S HA 0.209 4.678 4.470 -0.000 0.000 0.224 322 S C 0.594 175.187 174.600 -0.012 0.000 1.035 322 S CA -0.078 58.118 58.200 -0.008 0.000 0.940 322 S CB 0.206 63.403 63.200 -0.005 0.000 0.799 322 S HN 0.410 nan 8.310 nan 0.000 0.508 323 I N 1.901 122.460 120.570 -0.019 0.000 2.428 323 I HA 0.457 4.627 4.170 -0.000 0.000 0.296 323 I C -0.099 175.992 176.117 -0.045 0.000 0.985 323 I CA -0.464 60.817 61.300 -0.032 0.000 1.260 323 I CB 0.819 38.793 38.000 -0.044 0.000 1.389 323 I HN -0.004 nan 8.210 nan 0.000 0.484 324 K N 2.878 123.246 120.400 -0.052 0.000 2.156 324 K HA 0.231 4.550 4.320 -0.000 0.000 0.254 324 K C 0.567 177.098 176.600 -0.115 0.000 0.950 324 K CA -0.676 55.573 56.287 -0.063 0.000 0.849 324 K CB 1.988 34.465 32.500 -0.039 0.000 1.100 324 K HN 0.357 nan 8.250 nan 0.000 0.434 325 Q N 1.983 121.697 119.800 -0.144 0.000 2.173 325 Q HA -0.260 4.079 4.340 -0.000 0.000 0.208 325 Q C 1.142 177.001 176.000 -0.234 0.000 0.989 325 Q CA 2.311 57.971 55.803 -0.240 0.000 0.872 325 Q CB 0.009 28.604 28.738 -0.239 0.000 0.909 325 Q HN 0.693 nan 8.270 nan 0.000 0.420 326 E N -0.614 119.507 120.200 -0.132 0.000 2.265 326 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 326 E C 1.271 177.825 176.600 -0.076 0.000 0.996 326 E CA 1.336 57.690 56.400 -0.076 0.000 0.832 326 E CB -0.180 29.516 29.700 -0.006 0.000 0.756 326 E HN 0.497 nan 8.360 nan 0.000 0.491 327 E N 0.819 120.949 120.200 -0.116 0.000 2.479 327 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 327 E C -0.395 175.964 176.600 -0.401 0.000 1.049 327 E CA -0.123 56.252 56.400 -0.042 0.000 0.870 327 E CB 0.758 30.466 29.700 0.013 0.000 0.944 327 E HN 0.036 nan 8.360 nan 0.000 0.492 328 V N 2.347 121.894 119.914 -0.612 0.000 2.405 328 V HA 0.087 4.207 4.120 -0.000 0.000 0.264 328 V C -0.569 174.966 176.094 -0.931 0.000 1.048 328 V CA -0.032 61.923 62.300 -0.574 0.000 0.966 328 V CB 0.021 31.608 31.823 -0.393 0.000 1.015 328 V HN 0.188 nan 8.190 nan 0.000 0.477 329 H N 2.103 121.154 119.070 -0.031 0.000 2.538 329 H HA 0.568 5.124 4.556 -0.000 0.000 0.353 329 H C -0.571 174.761 175.328 0.006 0.000 1.109 329 H CA -0.823 55.219 56.048 -0.010 0.000 1.192 329 H CB 1.875 31.637 29.762 -0.000 0.000 1.555 329 H HN 0.394 nan 8.280 nan 0.000 0.518 330 V N 4.134 124.118 119.914 0.116 0.000 2.385 330 V HA 0.362 4.482 4.120 -0.000 0.000 0.269 330 V C 0.004 176.165 176.094 0.111 0.000 1.043 330 V CA -0.253 62.100 62.300 0.087 0.000 0.906 330 V CB 0.201 32.058 31.823 0.056 0.000 0.995 330 V HN 0.713 nan 8.190 nan 0.000 0.467 331 R N 3.547 124.123 120.500 0.127 0.000 2.538 331 R HA 0.676 5.016 4.340 -0.000 0.000 0.292 331 R C 0.443 176.880 176.300 0.228 0.000 1.008 331 R CA 0.032 56.223 56.100 0.152 0.000 0.896 331 R CB 1.996 32.388 30.300 0.153 0.000 1.187 331 R HN 1.009 nan 8.270 nan 0.000 0.440 332 G N 1.422 110.297 108.800 0.126 0.000 2.598 332 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 332 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 332 G C -1.107 173.778 174.900 -0.024 0.000 1.302 332 G CA -0.057 45.018 45.100 -0.040 0.000 0.903 332 G HN 0.751 nan 8.290 nan 0.000 0.575 333 H N -0.760 118.118 119.070 -0.320 0.000 2.996 333 H HA 0.719 5.275 4.556 -0.000 0.000 0.368 333 H C -0.095 175.152 175.328 -0.135 0.000 1.185 333 H CA 0.429 56.385 56.048 -0.154 0.000 1.160 333 H CB 1.699 31.362 29.762 -0.164 0.000 1.820 333 H HN 1.456 nan 8.280 nan 0.000 0.547 334 A N 3.185 125.949 122.820 -0.094 0.000 2.422 334 A HA 0.666 4.986 4.320 -0.000 0.000 0.302 334 A C -1.523 176.116 177.584 0.091 0.000 1.041 334 A CA -0.565 51.518 52.037 0.078 0.000 0.708 334 A CB 1.366 20.447 19.000 0.135 0.000 1.257 334 A HN 0.422 nan 8.150 nan 0.000 0.414 335 V N 1.506 121.503 119.914 0.138 0.000 2.604 335 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 335 V C -0.212 175.941 176.094 0.098 0.000 1.043 335 V CA -0.511 61.878 62.300 0.148 0.000 0.888 335 V CB 1.759 33.706 31.823 0.207 0.000 0.995 335 V HN 0.981 nan 8.190 nan 0.000 0.429 336 E N 2.696 122.938 120.200 0.070 0.000 2.210 336 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 336 E C -1.615 175.000 176.600 0.025 0.000 0.883 336 E CA -0.436 55.987 56.400 0.038 0.000 0.761 336 E CB 1.708 31.404 29.700 -0.006 0.000 1.156 336 E HN 0.745 nan 8.360 nan 0.000 0.412 337 C N 4.563 123.885 119.300 0.037 0.000 2.298 337 C HA 0.476 4.936 4.460 -0.000 0.000 0.323 337 C C 0.082 175.089 174.990 0.029 0.000 1.284 337 C CA -0.693 58.337 59.018 0.020 0.000 1.577 337 C CB 0.217 27.978 27.740 0.035 0.000 2.249 337 C HN 0.743 nan 8.230 nan 0.000 0.497 338 R N 2.836 123.334 120.500 -0.005 0.000 2.441 338 R HA 0.532 4.872 4.340 -0.000 0.000 0.284 338 R C -0.496 175.825 176.300 0.035 0.000 1.070 338 R CA -0.287 55.811 56.100 -0.003 0.000 1.047 338 R CB 0.558 30.837 30.300 -0.036 0.000 1.016 338 R HN 0.517 nan 8.270 nan 0.000 0.477 339 I N 2.805 123.416 120.570 0.069 0.000 2.378 339 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 339 I C -0.303 175.867 176.117 0.087 0.000 0.992 339 I CA -0.692 60.676 61.300 0.114 0.000 1.154 339 I CB 1.305 39.447 38.000 0.236 0.000 1.315 339 I HN 0.658 nan 8.210 nan 0.000 0.448 340 N N 3.265 122.011 118.700 0.076 0.000 2.265 340 N HA 0.695 5.434 4.740 -0.000 0.000 0.300 340 N C -0.672 174.886 175.510 0.080 0.000 1.148 340 N CA -0.733 52.360 53.050 0.072 0.000 0.772 340 N CB 2.281 40.799 38.487 0.052 0.000 1.434 340 N HN 0.673 nan 8.380 nan 0.000 0.481 341 A N 1.475 124.343 122.820 0.080 0.000 2.621 341 A HA 0.362 4.682 4.320 -0.000 0.000 0.329 341 A C -0.443 177.182 177.584 0.068 0.000 1.458 341 A CA -0.232 51.847 52.037 0.071 0.000 1.052 341 A CB -0.511 18.528 19.000 0.065 0.000 1.142 341 A HN 0.769 nan 8.150 nan 0.000 0.523 342 E N 1.409 121.653 120.200 0.075 0.000 2.429 342 E HA 0.331 4.681 4.350 -0.000 0.000 0.276 342 E C -1.497 175.154 176.600 0.086 0.000 0.953 342 E CA -1.010 55.443 56.400 0.088 0.000 0.787 342 E CB 1.123 30.901 29.700 0.128 0.000 1.307 342 E HN 0.284 nan 8.360 nan 0.000 0.458 343 D N 2.185 122.628 120.400 0.071 0.000 2.371 343 D HA 0.050 4.690 4.640 -0.000 0.000 0.256 343 D C -1.322 175.021 176.300 0.071 0.000 1.193 343 D CA -1.817 52.203 54.000 0.033 0.000 0.881 343 D CB 1.255 42.040 40.800 -0.025 0.000 1.143 343 D HN 0.219 nan 8.370 nan 0.000 0.473 344 P HA -0.083 nan 4.420 nan 0.000 0.225 344 P C 0.224 177.535 177.300 0.018 0.000 1.148 344 P CA 1.042 64.224 63.100 0.137 0.000 0.779 344 P CB 0.444 32.194 31.700 0.084 0.000 0.780 345 N N -1.051 117.533 118.700 -0.193 0.000 2.499 345 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 345 N C 1.659 176.708 175.510 -0.769 0.000 1.034 345 N CA 1.206 54.039 53.050 -0.362 0.000 0.882 345 N CB -0.323 38.046 38.487 -0.196 0.000 1.125 345 N HN 0.139 nan 8.380 nan 0.000 0.436 346 T N -2.490 111.719 114.554 -0.574 0.000 3.037 346 T HA 0.128 4.478 4.350 -0.000 0.000 0.252 346 T C 0.181 174.556 174.700 -0.542 0.000 1.073 346 T CA 0.013 61.775 62.100 -0.563 0.000 1.091 346 T CB -0.150 68.582 68.868 -0.228 0.000 0.935 346 T HN 0.150 nan 8.240 nan 0.000 0.488 347 F N -0.891 119.061 119.950 0.003 0.000 2.794 347 F HA -0.133 4.394 4.527 -0.000 0.000 0.335 347 F C 0.263 176.067 175.800 0.006 0.000 0.653 347 F CA -0.764 57.239 58.000 0.005 0.000 1.266 347 F CB -2.590 36.414 39.000 0.006 0.000 1.666 347 F HN 0.275 nan 8.300 nan 0.000 0.314 348 L N 1.467 122.744 121.223 0.091 0.000 2.439 348 L HA 0.479 4.819 4.340 -0.000 0.000 0.259 348 L C -1.573 175.330 176.870 0.055 0.000 1.129 348 L CA -1.747 53.130 54.840 0.062 0.000 0.803 348 L CB 0.457 42.525 42.059 0.014 0.000 1.161 348 L HN -0.365 nan 8.230 nan 0.000 0.462 349 P HA -0.058 nan 4.420 nan 0.000 0.267 349 P C -0.935 176.370 177.300 0.009 0.000 1.201 349 P CA 0.058 63.177 63.100 0.032 0.000 0.775 349 P CB 0.596 32.308 31.700 0.021 0.000 0.854 350 S N 1.647 117.354 115.700 0.011 0.000 2.312 350 S HA 0.414 4.884 4.470 -0.000 0.000 0.173 350 S C -2.685 171.907 174.600 -0.014 0.000 1.488 350 S CA -1.540 56.658 58.200 -0.003 0.000 1.239 350 S CB -0.102 63.106 63.200 0.014 0.000 1.215 350 S HN 0.137 nan 8.310 nan 0.000 0.438 351 P HA 0.677 nan 4.420 nan 0.000 0.272 351 P C 0.512 177.768 177.300 -0.073 0.000 1.240 351 P CA 0.386 63.446 63.100 -0.068 0.000 0.791 351 P CB 0.750 32.379 31.700 -0.118 0.000 0.978 352 G N -0.617 108.124 108.800 -0.099 0.000 2.369 352 G HA2 0.095 4.055 3.960 -0.000 0.000 0.295 352 G HA3 0.095 4.055 3.960 -0.000 0.000 0.295 352 G C -1.677 173.143 174.900 -0.132 0.000 1.298 352 G CA -0.873 44.169 45.100 -0.098 0.000 0.940 352 G HN 0.665 nan 8.290 nan 0.000 0.536 353 K N 0.208 120.545 120.400 -0.105 0.000 2.258 353 K HA 0.548 4.868 4.320 -0.000 0.000 0.284 353 K C 0.060 176.628 176.600 -0.053 0.000 1.051 353 K CA -0.581 55.644 56.287 -0.104 0.000 0.923 353 K CB 0.391 32.846 32.500 -0.075 0.000 1.046 353 K HN 0.357 nan 8.250 nan 0.000 0.474 354 I N 5.080 125.618 120.570 -0.054 0.000 2.322 354 I HA -0.025 4.145 4.170 -0.000 0.000 0.292 354 I C 1.624 177.769 176.117 0.047 0.000 1.060 354 I CA -0.206 61.100 61.300 0.010 0.000 1.309 354 I CB 1.335 39.340 38.000 0.009 0.000 1.415 354 I HN 0.825 nan 8.210 nan 0.000 0.492 355 T N 3.117 117.707 114.554 0.059 0.000 2.937 355 T HA 0.021 4.371 4.350 -0.000 0.000 0.260 355 T C 0.956 175.716 174.700 0.099 0.000 1.051 355 T CA 0.398 62.538 62.100 0.067 0.000 1.141 355 T CB 0.189 69.085 68.868 0.045 0.000 0.879 355 T HN 0.521 nan 8.240 nan 0.000 0.459 356 R N -0.392 120.181 120.500 0.122 0.000 2.621 356 R HA 0.616 4.956 4.340 -0.000 0.000 0.284 356 R C -2.308 174.130 176.300 0.230 0.000 0.998 356 R CA -1.060 55.124 56.100 0.141 0.000 0.895 356 R CB 1.746 32.096 30.300 0.083 0.000 1.195 356 R HN 0.334 nan 8.270 nan 0.000 0.450 357 F N 3.272 123.274 119.950 0.086 0.000 2.573 357 F HA 0.418 4.945 4.527 -0.000 0.000 0.316 357 F C -1.574 174.311 175.800 0.142 0.000 1.148 357 F CA -0.614 57.441 58.000 0.091 0.000 0.940 357 F CB 1.656 40.714 39.000 0.098 0.000 1.214 357 F HN 0.685 nan 8.300 nan 0.000 0.448 358 H N 4.215 122.702 119.070 -0.972 0.000 2.782 358 H HA 0.732 5.288 4.556 -0.000 0.000 0.347 358 H C -1.324 173.297 175.328 -1.178 0.000 1.038 358 H CA -0.307 55.204 56.048 -0.894 0.000 1.255 358 H CB 1.790 31.304 29.762 -0.413 0.000 1.623 358 H HN 0.868 nan 8.280 nan 0.000 0.525 359 A N 5.806 127.663 122.820 -1.605 0.000 2.304 359 A HA 0.555 4.875 4.320 -0.000 0.000 0.301 359 A C -2.380 174.697 177.584 -0.845 0.000 1.132 359 A CA -1.511 49.800 52.037 -1.210 0.000 0.819 359 A CB 0.103 18.557 19.000 -0.911 0.000 1.094 359 A HN 0.609 nan 8.150 nan 0.000 0.492 360 P HA 0.504 nan 4.420 nan 0.000 0.276 360 P C 0.144 177.326 177.300 -0.196 0.000 1.244 360 P CA 0.087 63.004 63.100 -0.304 0.000 0.801 360 P CB 1.455 33.026 31.700 -0.216 0.000 1.006 361 G N -1.443 107.304 108.800 -0.088 0.000 2.921 361 G HA2 0.746 4.706 3.960 -0.000 0.000 0.291 361 G HA3 0.746 4.706 3.960 -0.000 0.000 0.291 361 G C -0.629 174.291 174.900 0.035 0.000 1.370 361 G CA -0.553 44.536 45.100 -0.017 0.000 0.847 361 G HN 0.814 nan 8.290 nan 0.000 0.532 362 G N -2.005 106.839 108.800 0.074 0.000 2.423 362 G HA2 0.403 4.363 3.960 -0.000 0.000 0.684 362 G HA3 0.403 4.363 3.960 -0.000 0.000 0.684 362 G C -0.943 174.081 174.900 0.208 0.000 1.309 362 G CA -0.481 44.691 45.100 0.121 0.000 0.950 362 G HN 1.373 nan 8.290 nan 0.000 0.587 363 F N 2.122 122.099 119.950 0.044 0.000 2.541 363 F HA 0.473 5.000 4.527 -0.000 0.000 0.378 363 F C 1.568 177.422 175.800 0.090 0.000 1.068 363 F CA 0.713 58.750 58.000 0.061 0.000 1.199 363 F CB 0.578 39.612 39.000 0.058 0.000 1.091 363 F HN 2.164 nan 8.300 nan 0.000 0.555 364 G N 3.901 112.729 108.800 0.045 0.000 2.143 364 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.248 364 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.248 364 G C -0.564 174.379 174.900 0.072 0.000 0.991 364 G CA 0.138 45.216 45.100 -0.036 0.000 0.689 364 G HN 0.756 nan 8.290 nan 0.000 0.522 365 V N 0.819 120.795 119.914 0.103 0.000 2.370 365 V HA 0.678 4.798 4.120 -0.000 0.000 0.283 365 V C 0.539 176.708 176.094 0.125 0.000 1.023 365 V CA -0.625 61.739 62.300 0.106 0.000 0.857 365 V CB 1.606 33.483 31.823 0.089 0.000 0.985 365 V HN 0.457 nan 8.190 nan 0.000 0.443 366 R N 5.031 125.617 120.500 0.142 0.000 2.480 366 R HA 0.384 4.723 4.340 -0.000 0.000 0.306 366 R C -1.555 174.895 176.300 0.249 0.000 0.958 366 R CA -0.600 55.594 56.100 0.156 0.000 0.861 366 R CB 1.566 31.921 30.300 0.092 0.000 1.171 366 R HN 0.835 nan 8.270 nan 0.000 0.445 367 W N 6.243 127.563 121.300 0.032 0.000 2.471 367 W HA 0.350 5.010 4.660 -0.000 0.000 0.318 367 W C -1.329 175.219 176.519 0.047 0.000 1.034 367 W CA -0.656 56.716 57.345 0.044 0.000 1.224 367 W CB 1.842 31.336 29.460 0.056 0.000 1.335 367 W HN 0.510 nan 8.180 nan 0.000 0.452 368 E N 4.717 124.620 120.200 -0.494 0.000 2.149 368 E HA 0.286 4.636 4.350 -0.000 0.000 0.255 368 E C -1.059 175.055 176.600 -0.810 0.000 0.888 368 E CA -0.174 55.927 56.400 -0.499 0.000 0.742 368 E CB 1.819 31.357 29.700 -0.271 0.000 1.164 368 E HN 0.328 nan 8.360 nan 0.000 0.422 369 S N 1.569 116.820 115.700 -0.748 0.000 2.542 369 S HA 0.185 4.654 4.470 -0.000 0.000 0.276 369 S C 0.143 174.627 174.600 -0.193 0.000 1.148 369 S CA -0.651 57.213 58.200 -0.560 0.000 0.886 369 S CB 0.520 63.120 63.200 -1.000 0.000 1.109 369 S HN 0.581 nan 8.310 nan 0.000 0.458 370 H N 3.472 122.393 119.070 -0.247 0.000 2.553 370 H HA 0.295 4.851 4.556 -0.000 0.000 0.265 370 H C 1.116 176.306 175.328 -0.230 0.000 0.964 370 H CA 0.158 56.100 56.048 -0.175 0.000 1.156 370 H CB -0.900 28.748 29.762 -0.190 0.000 1.411 370 H HN 0.680 nan 8.280 nan 0.000 0.558 371 I N -0.172 119.938 120.570 -0.766 0.000 2.938 371 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 371 I C -0.528 175.283 176.117 -0.511 0.000 1.182 371 I CA -0.807 59.991 61.300 -0.837 0.000 1.388 371 I CB 0.486 38.038 38.000 -0.747 0.000 1.390 371 I HN 0.064 nan 8.210 nan 0.000 0.600 372 Y N 2.424 122.475 120.300 -0.416 0.000 2.641 372 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 372 Y C -0.548 175.379 175.900 0.045 0.000 1.174 372 Y CA -1.472 56.535 58.100 -0.155 0.000 1.057 372 Y CB 0.379 38.841 38.460 0.003 0.000 1.322 372 Y HN 0.865 nan 8.280 nan 0.000 0.457 373 A N 1.423 124.478 122.820 0.392 0.000 2.548 373 A HA 0.426 4.746 4.320 -0.000 0.000 0.247 373 A C 1.451 179.213 177.584 0.296 0.000 1.067 373 A CA 1.250 53.472 52.037 0.309 0.000 0.757 373 A CB -1.310 17.872 19.000 0.304 0.000 0.996 373 A HN 2.353 nan 8.150 nan 0.000 0.504 374 G N 0.761 109.653 108.800 0.153 0.000 2.213 374 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 374 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 374 G C 0.169 175.098 174.900 0.049 0.000 0.991 374 G CA 0.464 45.644 45.100 0.134 0.000 0.629 374 G HN 1.727 nan 8.290 nan 0.000 0.517 375 Y N 2.745 122.863 120.300 -0.304 0.000 2.359 375 Y HA 0.564 5.114 4.550 -0.000 0.000 0.330 375 Y C 0.388 176.134 175.900 -0.256 0.000 1.143 375 Y CA 0.539 58.318 58.100 -0.534 0.000 1.318 375 Y CB 1.053 38.757 38.460 -1.260 0.000 1.234 375 Y HN 0.070 nan 8.280 nan 0.000 0.522 376 T N 6.671 120.512 114.554 -1.189 0.000 2.749 376 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 376 T C -0.736 173.356 174.700 -1.014 0.000 0.970 376 T CA -0.616 60.986 62.100 -0.830 0.000 0.980 376 T CB 0.602 69.225 68.868 -0.408 0.000 0.924 376 T HN 0.479 nan 8.240 nan 0.000 0.456 377 V N 7.805 127.413 119.914 -0.510 0.000 2.427 377 V HA 0.228 4.348 4.120 -0.000 0.000 0.268 377 V C -1.832 174.192 176.094 -0.117 0.000 1.046 377 V CA -1.720 60.470 62.300 -0.183 0.000 0.970 377 V CB 0.279 32.090 31.823 -0.022 0.000 1.001 377 V HN 0.702 nan 8.190 nan 0.000 0.476 378 P HA 0.258 nan 4.420 nan 0.000 0.274 378 P C -2.198 174.989 177.300 -0.187 0.000 1.231 378 P CA -1.807 61.255 63.100 -0.064 0.000 0.790 378 P CB 0.454 32.272 31.700 0.196 0.000 0.951 379 P HA -0.011 nan 4.420 nan 0.000 0.235 379 P C 0.939 177.953 177.300 -0.477 0.000 1.177 379 P CA 0.976 63.813 63.100 -0.439 0.000 0.785 379 P CB -0.116 31.269 31.700 -0.525 0.000 0.885 380 Y N -1.098 118.977 120.300 -0.374 0.000 2.333 380 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 380 Y C 1.552 177.018 175.900 -0.723 0.000 1.144 380 Y CA 0.738 58.425 58.100 -0.690 0.000 1.228 380 Y CB -0.964 36.855 38.460 -1.068 0.000 0.985 380 Y HN -0.024 nan 8.280 nan 0.000 0.542 381 Y N -0.453 119.985 120.300 0.230 0.000 3.136 381 Y HA 0.173 4.723 4.550 -0.000 0.000 0.366 381 Y C 0.810 176.774 175.900 0.107 0.000 1.255 381 Y CA -1.433 56.782 58.100 0.191 0.000 1.071 381 Y CB -0.377 38.220 38.460 0.228 0.000 1.301 381 Y HN -0.160 nan 8.280 nan 0.000 0.848 382 D N -0.370 120.199 120.400 0.281 0.000 2.411 382 D HA 0.045 4.685 4.640 -0.000 0.000 0.251 382 D C 0.550 176.936 176.300 0.143 0.000 1.201 382 D CA 0.184 54.273 54.000 0.148 0.000 0.996 382 D CB 1.385 42.240 40.800 0.092 0.000 1.101 382 D HN 0.516 nan 8.370 nan 0.000 0.504 383 S N -0.786 114.975 115.700 0.102 0.000 2.548 383 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 383 S C 1.138 175.799 174.600 0.101 0.000 0.976 383 S CA -0.539 57.719 58.200 0.098 0.000 0.908 383 S CB -0.333 62.915 63.200 0.080 0.000 0.781 383 S HN 0.533 nan 8.310 nan 0.000 0.519 384 M N 2.924 122.583 119.600 0.098 0.000 2.268 384 M HA 0.287 4.767 4.480 -0.000 0.000 0.349 384 M C 0.616 176.996 176.300 0.134 0.000 1.485 384 M CA 0.020 55.374 55.300 0.090 0.000 1.094 384 M CB 0.389 33.026 32.600 0.061 0.000 1.843 384 M HN 0.509 nan 8.290 nan 0.000 0.460 385 I N 1.296 121.930 120.570 0.107 0.000 4.227 385 I HA 0.604 4.774 4.170 -0.000 0.000 0.334 385 I C 0.473 176.576 176.117 -0.023 0.000 1.341 385 I CA -0.281 61.076 61.300 0.095 0.000 1.123 385 I CB 0.491 38.514 38.000 0.038 0.000 1.097 385 I HN 0.650 nan 8.210 nan 0.000 0.399 386 G N 1.322 110.090 108.800 -0.054 0.000 2.523 386 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 386 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 386 G C -1.983 172.775 174.900 -0.237 0.000 1.450 386 G CA -0.881 44.020 45.100 -0.332 0.000 0.790 386 G HN 0.092 nan 8.290 nan 0.000 0.496 387 K N -0.019 120.135 120.400 -0.410 0.000 2.507 387 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 387 K C -1.609 174.986 176.600 -0.008 0.000 0.943 387 K CA -0.784 55.417 56.287 -0.142 0.000 0.794 387 K CB 2.889 35.310 32.500 -0.132 0.000 1.188 387 K HN 0.355 nan 8.250 nan 0.000 0.428 388 L N 4.148 125.487 121.223 0.194 0.000 2.313 388 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 388 L C -1.517 175.448 176.870 0.159 0.000 1.013 388 L CA -0.500 54.534 54.840 0.323 0.000 0.816 388 L CB 0.984 43.258 42.059 0.359 0.000 1.236 388 L HN 0.574 nan 8.230 nan 0.000 0.419 389 I N 4.671 125.327 120.570 0.144 0.000 2.498 389 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 389 I C -0.819 175.367 176.117 0.114 0.000 1.032 389 I CA -0.105 61.254 61.300 0.098 0.000 1.073 389 I CB 1.856 39.888 38.000 0.055 0.000 1.251 389 I HN 0.516 nan 8.210 nan 0.000 0.426 390 C N 4.755 124.122 119.300 0.111 0.000 2.507 390 C HA 0.601 5.061 4.460 -0.000 0.000 0.319 390 C C -0.616 174.454 174.990 0.133 0.000 1.208 390 C CA -0.831 58.252 59.018 0.108 0.000 1.619 390 C CB 1.210 28.996 27.740 0.077 0.000 2.230 390 C HN 0.707 nan 8.230 nan 0.000 0.492 391 Y N 0.978 121.264 120.300 -0.024 0.000 2.485 391 Y HA 0.784 5.334 4.550 -0.000 0.000 0.345 391 Y C 0.101 175.947 175.900 -0.090 0.000 0.998 391 Y CA 0.044 58.119 58.100 -0.042 0.000 1.059 391 Y CB 1.726 40.144 38.460 -0.071 0.000 1.234 391 Y HN 0.847 nan 8.280 nan 0.000 0.461 392 G N 3.044 111.304 108.800 -0.899 0.000 2.692 392 G HA2 0.219 4.179 3.960 -0.000 0.000 0.291 392 G HA3 0.219 4.179 3.960 -0.000 0.000 0.291 392 G C -0.465 173.966 174.900 -0.782 0.000 1.423 392 G CA -0.552 44.148 45.100 -0.667 0.000 0.843 392 G HN 0.675 nan 8.290 nan 0.000 0.486 393 E N -0.607 119.358 120.200 -0.393 0.000 2.333 393 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 393 E C 0.415 176.910 176.600 -0.174 0.000 1.007 393 E CA 1.179 57.447 56.400 -0.221 0.000 0.845 393 E CB -0.208 29.445 29.700 -0.078 0.000 0.766 393 E HN 0.519 nan 8.360 nan 0.000 0.507 394 N N -1.123 117.460 118.700 -0.195 0.000 2.934 394 N HA 0.142 4.881 4.740 -0.000 0.000 0.253 394 N C 0.141 175.531 175.510 -0.199 0.000 1.466 394 N CA -0.811 52.150 53.050 -0.148 0.000 0.858 394 N CB 1.034 39.450 38.487 -0.118 0.000 1.459 394 N HN -0.169 nan 8.380 nan 0.000 0.532 395 R N -0.550 119.759 120.500 -0.319 0.000 2.091 395 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 395 R C 0.191 176.295 176.300 -0.326 0.000 1.136 395 R CA 1.924 57.674 56.100 -0.583 0.000 0.959 395 R CB -0.382 29.407 30.300 -0.852 0.000 0.856 395 R HN 0.634 nan 8.270 nan 0.000 0.437 396 D N -0.231 120.027 120.400 -0.236 0.000 2.117 396 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 396 D C 1.923 178.155 176.300 -0.113 0.000 0.987 396 D CA 1.253 55.159 54.000 -0.157 0.000 0.829 396 D CB -0.153 40.578 40.800 -0.116 0.000 0.961 396 D HN 0.117 nan 8.370 nan 0.000 0.460 397 V N 1.566 121.408 119.914 -0.120 0.000 2.343 397 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 397 V C 2.581 178.621 176.094 -0.090 0.000 1.051 397 V CA 1.678 63.919 62.300 -0.098 0.000 1.036 397 V CB -0.801 30.951 31.823 -0.119 0.000 0.654 397 V HN 0.171 nan 8.190 nan 0.000 0.451 398 A N 0.097 122.850 122.820 -0.112 0.000 1.908 398 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 398 A C 2.179 179.766 177.584 0.005 0.000 1.181 398 A CA 2.096 54.100 52.037 -0.055 0.000 0.627 398 A CB -0.557 18.433 19.000 -0.017 0.000 0.818 398 A HN 0.526 nan 8.150 nan 0.000 0.445 399 I N -0.426 120.141 120.570 -0.006 0.000 2.202 399 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 399 I C 2.994 179.136 176.117 0.042 0.000 1.091 399 I CA 1.022 62.353 61.300 0.051 0.000 1.368 399 I CB -0.445 37.577 38.000 0.038 0.000 1.058 399 I HN 0.361 nan 8.210 nan 0.000 0.410 400 A N 0.882 123.707 122.820 0.008 0.000 1.883 400 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 400 A C 2.413 180.007 177.584 0.017 0.000 1.186 400 A CA 1.640 53.684 52.037 0.010 0.000 0.624 400 A CB -0.613 18.384 19.000 -0.004 0.000 0.822 400 A HN 0.294 nan 8.150 nan 0.000 0.444 401 R N -1.885 118.621 120.500 0.011 0.000 2.081 401 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 401 R C 2.222 178.543 176.300 0.034 0.000 1.131 401 R CA 1.745 57.857 56.100 0.020 0.000 0.960 401 R CB -0.330 29.977 30.300 0.012 0.000 0.856 401 R HN 0.581 nan 8.270 nan 0.000 0.436 402 M N 1.122 120.750 119.600 0.046 0.000 2.159 402 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 402 M C 1.612 177.939 176.300 0.044 0.000 1.063 402 M CA 1.770 57.105 55.300 0.057 0.000 1.110 402 M CB 0.045 32.693 32.600 0.080 0.000 1.374 402 M HN -0.116 nan 8.290 nan 0.000 0.411 403 K N -0.073 120.353 120.400 0.044 0.000 2.009 403 K HA -0.163 4.156 4.320 -0.000 0.000 0.210 403 K C 1.767 178.381 176.600 0.022 0.000 1.049 403 K CA 2.238 58.545 56.287 0.034 0.000 0.929 403 K CB -0.440 32.082 32.500 0.036 0.000 0.714 403 K HN 0.585 nan 8.250 nan 0.000 0.440 404 N N 0.279 118.992 118.700 0.021 0.000 2.120 404 N HA -0.159 4.580 4.740 -0.000 0.000 0.188 404 N C 1.885 177.398 175.510 0.004 0.000 1.024 404 N CA 0.796 53.854 53.050 0.013 0.000 0.852 404 N CB -0.149 38.348 38.487 0.017 0.000 1.003 404 N HN 0.179 nan 8.380 nan 0.000 0.424 405 A N 1.524 124.349 122.820 0.008 0.000 1.908 405 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 405 A C 2.172 179.736 177.584 -0.033 0.000 1.181 405 A CA 1.087 53.117 52.037 -0.012 0.000 0.627 405 A CB -0.777 18.230 19.000 0.012 0.000 0.818 405 A HN 0.187 nan 8.150 nan 0.000 0.445 406 L N -0.947 120.272 121.223 -0.007 0.000 2.131 406 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 406 L C 2.832 179.691 176.870 -0.018 0.000 1.092 406 L CA 1.581 56.417 54.840 -0.007 0.000 0.759 406 L CB -0.438 41.628 42.059 0.013 0.000 0.903 406 L HN 0.499 nan 8.230 nan 0.000 0.435 407 Q N -0.528 119.264 119.800 -0.013 0.000 2.172 407 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 407 Q C 1.893 177.878 176.000 -0.025 0.000 0.964 407 Q CA 1.119 56.915 55.803 -0.013 0.000 0.855 407 Q CB 0.033 28.768 28.738 -0.004 0.000 0.918 407 Q HN 0.503 nan 8.270 nan 0.000 0.444 408 E N 0.269 120.447 120.200 -0.038 0.000 2.371 408 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 408 E C -0.047 176.503 176.600 -0.082 0.000 1.012 408 E CA -0.148 56.226 56.400 -0.043 0.000 0.860 408 E CB 0.204 29.873 29.700 -0.051 0.000 0.811 408 E HN 0.134 nan 8.360 nan 0.000 0.502 409 L N 1.610 122.760 121.223 -0.123 0.000 2.367 409 L HA 0.222 4.562 4.340 -0.000 0.000 0.275 409 L C -0.670 176.138 176.870 -0.104 0.000 1.129 409 L CA 0.358 55.081 54.840 -0.194 0.000 0.839 409 L CB 0.500 42.441 42.059 -0.196 0.000 1.133 409 L HN -0.125 nan 8.230 nan 0.000 0.453 410 I N 6.900 127.394 120.570 -0.127 0.000 2.410 410 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 410 I C -0.791 175.383 176.117 0.094 0.000 1.009 410 I CA -0.177 61.109 61.300 -0.024 0.000 1.111 410 I CB 1.335 39.322 38.000 -0.021 0.000 1.262 410 I HN 0.514 nan 8.210 nan 0.000 0.443 411 I N 5.308 125.967 120.570 0.149 0.000 2.560 411 I HA 0.296 4.466 4.170 -0.000 0.000 0.278 411 I C -1.212 174.986 176.117 0.134 0.000 1.089 411 I CA -0.521 60.917 61.300 0.230 0.000 1.086 411 I CB 1.179 39.319 38.000 0.234 0.000 1.202 411 I HN 0.386 nan 8.210 nan 0.000 0.471 412 D N 3.725 124.198 120.400 0.123 0.000 2.229 412 D HA 0.612 5.252 4.640 -0.000 0.000 0.249 412 D C 1.043 177.381 176.300 0.062 0.000 1.027 412 D CA 0.387 54.433 54.000 0.077 0.000 0.923 412 D CB 2.200 43.039 40.800 0.063 0.000 1.174 412 D HN 0.777 nan 8.370 nan 0.000 0.443 413 G N 0.264 109.088 108.800 0.040 0.000 2.213 413 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 413 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 413 G C 0.330 175.238 174.900 0.014 0.000 0.992 413 G CA 0.374 45.487 45.100 0.023 0.000 0.632 413 G HN 0.601 nan 8.290 nan 0.000 0.511 414 I N -3.227 117.358 120.570 0.025 0.000 3.279 414 I HA 0.744 4.914 4.170 -0.000 0.000 0.315 414 I C -0.699 175.438 176.117 0.033 0.000 1.187 414 I CA -1.635 59.677 61.300 0.021 0.000 0.953 414 I CB 1.671 39.682 38.000 0.019 0.000 1.279 414 I HN -0.115 nan 8.210 nan 0.000 0.465 415 K N 1.896 122.315 120.400 0.031 0.000 2.201 415 K HA 0.567 4.887 4.320 -0.000 0.000 0.278 415 K C -0.418 176.214 176.600 0.053 0.000 1.027 415 K CA -0.369 55.941 56.287 0.039 0.000 0.909 415 K CB 1.708 34.228 32.500 0.033 0.000 1.062 415 K HN 0.850 nan 8.250 nan 0.000 0.465 416 T N -1.560 113.030 114.554 0.060 0.000 2.838 416 T HA 0.228 4.577 4.350 -0.000 0.000 0.292 416 T C 0.241 174.980 174.700 0.066 0.000 1.113 416 T CA -1.021 61.122 62.100 0.071 0.000 1.008 416 T CB 0.974 69.892 68.868 0.083 0.000 1.259 416 T HN 0.556 nan 8.240 nan 0.000 0.520 417 N N 0.435 119.174 118.700 0.064 0.000 2.295 417 N HA 0.085 4.825 4.740 -0.000 0.000 0.221 417 N C 1.325 176.859 175.510 0.040 0.000 1.129 417 N CA -0.290 52.788 53.050 0.048 0.000 0.836 417 N CB -0.495 38.009 38.487 0.028 0.000 1.040 417 N HN 0.374 nan 8.380 nan 0.000 0.494 418 V N 1.187 121.132 119.914 0.051 0.000 2.282 418 V HA -0.336 3.783 4.120 -0.000 0.000 0.249 418 V C 2.279 178.389 176.094 0.027 0.000 1.057 418 V CA 2.522 64.849 62.300 0.044 0.000 1.032 418 V CB -0.832 31.022 31.823 0.051 0.000 0.645 418 V HN 0.491 nan 8.190 nan 0.000 0.447 419 D N -0.167 120.249 120.400 0.027 0.000 2.149 419 D HA -0.234 4.405 4.640 -0.000 0.000 0.198 419 D C 1.996 178.303 176.300 0.012 0.000 0.990 419 D CA 1.690 55.702 54.000 0.020 0.000 0.839 419 D CB -0.223 40.591 40.800 0.024 0.000 0.948 419 D HN 0.349 nan 8.370 nan 0.000 0.460 420 L N 0.150 121.379 121.223 0.010 0.000 2.046 420 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 420 L C 2.152 179.004 176.870 -0.030 0.000 1.077 420 L CA 1.645 56.481 54.840 -0.006 0.000 0.747 420 L CB -0.753 41.301 42.059 -0.009 0.000 0.896 420 L HN 0.055 nan 8.230 nan 0.000 0.432 421 Q N -0.070 119.714 119.800 -0.028 0.000 2.135 421 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 421 Q C 2.414 178.386 176.000 -0.048 0.000 0.981 421 Q CA 2.229 58.002 55.803 -0.049 0.000 0.856 421 Q CB -0.391 28.337 28.738 -0.017 0.000 0.902 421 Q HN 0.640 nan 8.270 nan 0.000 0.425 422 I N 0.185 120.745 120.570 -0.016 0.000 2.315 422 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 422 I C 2.456 178.571 176.117 -0.003 0.000 1.117 422 I CA 0.904 62.202 61.300 -0.004 0.000 1.404 422 I CB -0.118 37.887 38.000 0.008 0.000 1.071 422 I HN 0.137 nan 8.210 nan 0.000 0.419 423 R N 0.518 121.014 120.500 -0.005 0.000 2.096 423 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 423 R C 2.286 178.582 176.300 -0.007 0.000 1.127 423 R CA 1.324 57.427 56.100 0.006 0.000 0.968 423 R CB -0.243 30.063 30.300 0.009 0.000 0.861 423 R HN 0.351 nan 8.270 nan 0.000 0.440 424 I N 0.309 120.840 120.570 -0.066 0.000 2.252 424 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 424 I C 2.120 178.122 176.117 -0.192 0.000 1.102 424 I CA 0.969 62.173 61.300 -0.160 0.000 1.385 424 I CB -0.197 37.631 38.000 -0.287 0.000 1.064 424 I HN 0.167 nan 8.210 nan 0.000 0.414 425 M N 0.167 119.691 119.600 -0.127 0.000 2.279 425 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 425 M C 1.623 178.003 176.300 0.133 0.000 1.062 425 M CA 1.415 56.736 55.300 0.036 0.000 1.099 425 M CB -1.302 31.326 32.600 0.046 0.000 1.394 425 M HN 0.306 nan 8.290 nan 0.000 0.426 426 N N 0.406 119.152 118.700 0.077 0.000 2.467 426 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 426 N C 0.291 175.868 175.510 0.111 0.000 1.106 426 N CA 0.155 53.257 53.050 0.086 0.000 0.892 426 N CB 0.168 38.688 38.487 0.055 0.000 0.969 426 N HN 0.393 nan 8.380 nan 0.000 0.454 427 D N 1.914 122.400 120.400 0.142 0.000 2.458 427 D HA -0.069 4.571 4.640 -0.000 0.000 0.243 427 D C 1.065 177.466 176.300 0.168 0.000 1.146 427 D CA 0.193 54.296 54.000 0.172 0.000 0.877 427 D CB 1.140 42.065 40.800 0.209 0.000 1.176 427 D HN 0.359 nan 8.370 nan 0.000 0.461 428 E N 3.247 123.523 120.200 0.125 0.000 2.150 428 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 428 E C 1.019 177.661 176.600 0.070 0.000 0.985 428 E CA 0.672 57.122 56.400 0.084 0.000 0.814 428 E CB -0.041 29.695 29.700 0.060 0.000 0.752 428 E HN 0.405 nan 8.360 nan 0.000 0.466 429 N N 0.544 119.280 118.700 0.059 0.000 2.216 429 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 429 N C 1.668 177.131 175.510 -0.078 0.000 1.017 429 N CA 1.000 54.030 53.050 -0.034 0.000 0.861 429 N CB -0.334 38.039 38.487 -0.191 0.000 0.986 429 N HN 0.230 nan 8.380 nan 0.000 0.428 430 F N 2.491 122.315 119.950 -0.209 0.000 2.171 430 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 430 F C 2.324 178.070 175.800 -0.091 0.000 1.090 430 F CA 1.230 59.130 58.000 -0.167 0.000 1.293 430 F CB 0.071 39.006 39.000 -0.108 0.000 1.013 430 F HN 0.006 nan 8.300 nan 0.000 0.486 431 Q N -1.133 118.589 119.800 -0.130 0.000 2.167 431 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 431 Q C 1.890 177.769 176.000 -0.202 0.000 0.970 431 Q CA 1.585 57.250 55.803 -0.230 0.000 0.855 431 Q CB -0.568 28.139 28.738 -0.051 0.000 0.911 431 Q HN 0.584 nan 8.270 nan 0.000 0.438 432 H N 0.385 119.338 119.070 -0.196 0.000 2.357 432 H HA 0.078 4.634 4.556 -0.000 0.000 0.301 432 H C 0.580 175.781 175.328 -0.212 0.000 1.082 432 H CA 1.557 57.508 56.048 -0.162 0.000 1.342 432 H CB -0.163 29.537 29.762 -0.103 0.000 1.389 432 H HN 0.267 nan 8.280 nan 0.000 0.511 433 G N -2.364 106.203 108.800 -0.388 0.000 2.663 433 G HA2 0.316 4.276 3.960 -0.000 0.000 0.686 433 G HA3 0.316 4.276 3.960 -0.000 0.000 0.686 433 G C 0.677 175.366 174.900 -0.352 0.000 1.246 433 G CA 0.194 45.028 45.100 -0.442 0.000 0.795 433 G HN 1.310 nan 8.290 nan 0.000 0.627 434 G N -1.002 107.678 108.800 -0.200 0.000 2.137 434 G HA2 0.196 4.156 3.960 -0.000 0.000 0.237 434 G HA3 0.196 4.156 3.960 -0.000 0.000 0.237 434 G C 1.044 175.929 174.900 -0.025 0.000 1.002 434 G CA 1.333 46.383 45.100 -0.085 0.000 0.702 434 G HN 2.844 nan 8.290 nan 0.000 0.515 435 T N -0.824 113.703 114.554 -0.045 0.000 2.856 435 T HA 0.473 4.823 4.350 -0.000 0.000 0.306 435 T C 0.773 175.505 174.700 0.053 0.000 1.062 435 T CA 0.435 62.518 62.100 -0.029 0.000 1.083 435 T CB 1.252 70.011 68.868 -0.182 0.000 0.984 435 T HN 1.025 nan 8.240 nan 0.000 0.542 436 N N 0.762 119.521 118.700 0.097 0.000 2.538 436 N HA 0.310 5.050 4.740 -0.000 0.000 0.292 436 N C 1.203 176.730 175.510 0.029 0.000 1.262 436 N CA -0.815 52.278 53.050 0.071 0.000 0.976 436 N CB 0.060 38.589 38.487 0.070 0.000 1.161 436 N HN 0.776 nan 8.380 nan 0.000 0.598 437 I N -4.057 116.436 120.570 -0.129 0.000 2.916 437 I HA -0.047 4.123 4.170 -0.000 0.000 0.267 437 I C 0.480 176.415 176.117 -0.304 0.000 1.263 437 I CA 1.102 62.253 61.300 -0.248 0.000 1.471 437 I CB -0.468 37.347 38.000 -0.309 0.000 1.089 437 I HN 0.422 nan 8.210 nan 0.000 0.468 438 H N -1.220 117.892 119.070 0.070 0.000 2.705 438 H HA 0.099 4.655 4.556 -0.000 0.000 0.269 438 H C 1.463 176.820 175.328 0.048 0.000 0.998 438 H CA 0.135 56.202 56.048 0.031 0.000 1.193 438 H CB -0.179 29.598 29.762 0.026 0.000 1.485 438 H HN 0.411 nan 8.280 nan 0.000 0.521 439 Y N 1.809 122.168 120.300 0.097 0.000 2.114 439 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 439 Y C 2.390 178.314 175.900 0.041 0.000 1.165 439 Y CA 1.296 59.440 58.100 0.074 0.000 1.148 439 Y CB -0.219 38.285 38.460 0.073 0.000 0.972 439 Y HN 0.108 nan 8.280 nan 0.000 0.504 440 L N 0.686 122.006 121.223 0.161 0.000 2.017 440 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 440 L C 2.121 178.949 176.870 -0.070 0.000 1.073 440 L CA 2.166 57.036 54.840 0.049 0.000 0.745 440 L CB -0.785 41.295 42.059 0.035 0.000 0.894 440 L HN 0.287 nan 8.230 nan 0.000 0.432 441 E N -0.888 119.282 120.200 -0.050 0.000 2.150 441 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 441 E C 2.160 178.715 176.600 -0.075 0.000 0.985 441 E CA 1.023 57.393 56.400 -0.051 0.000 0.814 441 E CB -0.024 29.662 29.700 -0.023 0.000 0.752 441 E HN 0.387 nan 8.360 nan 0.000 0.466 442 K N 1.092 121.423 120.400 -0.116 0.000 2.057 442 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 442 K C 2.118 178.596 176.600 -0.204 0.000 1.049 442 K CA 1.138 57.334 56.287 -0.151 0.000 0.931 442 K CB 0.091 32.485 32.500 -0.176 0.000 0.714 442 K HN -0.119 nan 8.250 nan 0.000 0.440 443 K N 0.540 120.745 120.400 -0.326 0.000 2.097 443 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 443 K C 1.731 178.259 176.600 -0.119 0.000 1.050 443 K CA 1.020 57.138 56.287 -0.283 0.000 0.938 443 K CB 0.090 32.368 32.500 -0.370 0.000 0.718 443 K HN 0.188 nan 8.250 nan 0.000 0.442 444 L N -0.145 121.025 121.223 -0.088 0.000 2.492 444 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 444 L C 0.967 177.831 176.870 -0.009 0.000 1.132 444 L CA 0.759 55.581 54.840 -0.028 0.000 0.850 444 L CB -0.106 41.943 42.059 -0.017 0.000 0.966 444 L HN 0.572 nan 8.230 nan 0.000 0.454 445 G N 0.787 109.569 108.800 -0.031 0.000 2.182 445 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 445 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 445 G C -0.157 174.749 174.900 0.009 0.000 1.042 445 G CA -0.033 45.059 45.100 -0.015 0.000 0.775 445 G HN 0.141 nan 8.290 nan 0.000 0.501 446 L N 0.000 121.232 121.223 0.014 0.000 2.949 446 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 446 L CA 0.000 54.865 54.840 0.041 0.000 0.813 446 L CB 0.000 42.099 42.059 0.067 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502