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 1pfk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIKKIGVLTS GGDAPGMNAA IRGVVRSALT EGLEVMGIYD GYLGLYEDRM DATA SEQUENCE VQLDRYSVSD MINRGGTFLG SARFPEFRDE NIRAVAIENL KKRGIDALVV DATA SEQUENCE IGGDGSYMGA MRLTEMGFPC IGLPGTIDND IKGTDYTIGF FTALSTVVEA DATA SEQUENCE IDRLRDTSSS HQRISVVEVM GRYCGDLTLA AAIAGGCEFV VVPEVEFSRE DATA SEQUENCE DLVNEIKAGI AKGKKHAIVA ITEHMCDVDE LAHFIEKETG RETRATVLGH DATA SEQUENCE IQRGGSPVPY DRILASRMGA YAIDLLLAGY GGRCVGIQNE QLVHHDIIDA DATA SEQUENCE IENMKRPFKG DWLDCAKKLY 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.039 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 0 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 1 I N 1.711 122.258 120.570 -0.038 0.000 7.571 1 I HA -0.264 3.904 4.170 -0.003 0.000 0.126 1 I C -0.400 175.706 176.117 -0.020 0.000 1.842 1 I CA 0.511 61.790 61.300 -0.035 0.000 2.038 1 I CB -0.449 37.521 38.000 -0.050 0.000 3.675 1 I HN 0.767 nan 8.210 nan 0.000 0.169 2 K N 3.278 123.673 120.400 -0.008 0.000 2.511 2 K HA 0.255 4.573 4.320 -0.003 0.000 0.206 2 K C 0.415 177.020 176.600 0.009 0.000 1.333 2 K CA -0.016 56.271 56.287 0.000 0.000 0.957 2 K CB 1.057 33.559 32.500 0.003 0.000 1.172 2 K HN 0.412 nan 8.250 nan 0.000 0.547 3 K N 2.061 122.471 120.400 0.016 0.000 2.482 3 K HA 0.352 4.671 4.320 -0.003 0.000 0.251 3 K C -1.379 175.246 176.600 0.041 0.000 0.936 3 K CA -0.599 55.705 56.287 0.028 0.000 0.791 3 K CB 1.528 34.048 32.500 0.034 0.000 1.213 3 K HN 0.084 nan 8.250 nan 0.000 0.428 4 I N -0.313 120.281 120.570 0.039 0.000 2.910 4 I HA 0.779 4.947 4.170 -0.003 0.000 0.310 4 I C -0.179 175.971 176.117 0.055 0.000 1.043 4 I CA -0.788 60.544 61.300 0.054 0.000 1.053 4 I CB 2.268 40.287 38.000 0.031 0.000 1.242 4 I HN 0.569 nan 8.210 nan 0.000 0.452 5 G N 1.863 110.707 108.800 0.074 0.000 2.511 5 G HA2 0.678 4.636 3.960 -0.003 0.000 0.318 5 G HA3 0.678 4.636 3.960 -0.003 0.000 0.318 5 G C -1.660 173.249 174.900 0.015 0.000 1.210 5 G CA -0.900 44.224 45.100 0.040 0.000 0.969 5 G HN 0.793 nan 8.290 nan 0.000 0.484 6 V N 1.144 121.037 119.914 -0.035 0.000 2.817 6 V HA 0.704 4.822 4.120 -0.003 0.000 0.303 6 V C -1.342 174.675 176.094 -0.128 0.000 1.151 6 V CA -0.610 61.654 62.300 -0.061 0.000 0.929 6 V CB 1.574 33.366 31.823 -0.052 0.000 1.030 6 V HN 1.153 nan 8.190 nan 0.000 0.427 7 L N 3.796 124.940 121.223 -0.132 0.000 2.341 7 L HA 1.060 5.399 4.340 -0.003 0.000 0.254 7 L C -0.300 176.453 176.870 -0.194 0.000 1.040 7 L CA -0.380 54.342 54.840 -0.197 0.000 0.837 7 L CB 2.166 44.097 42.059 -0.213 0.000 1.425 7 L HN 0.723 nan 8.230 nan 0.000 0.414 8 T N -1.633 112.790 114.554 -0.218 0.000 2.812 8 T HA 0.773 5.121 4.350 -0.003 0.000 0.282 8 T C -0.365 174.208 174.700 -0.211 0.000 0.990 8 T CA -0.415 61.581 62.100 -0.174 0.000 0.960 8 T CB 1.255 70.041 68.868 -0.136 0.000 0.948 8 T HN 0.931 nan 8.240 nan 0.000 0.438 9 S N 2.022 117.599 115.700 -0.204 0.000 2.568 9 S HA 0.865 5.333 4.470 -0.003 0.000 0.293 9 S C 0.589 175.134 174.600 -0.093 0.000 1.089 9 S CA 0.674 58.733 58.200 -0.235 0.000 0.945 9 S CB 0.801 63.711 63.200 -0.483 0.000 1.077 9 S HN 2.167 nan 8.310 nan 0.000 0.485 10 G N 1.943 110.715 108.800 -0.047 0.000 2.642 10 G HA2 0.043 4.002 3.960 -0.003 0.000 0.231 10 G HA3 0.043 4.002 3.960 -0.003 0.000 0.231 10 G C 0.302 175.206 174.900 0.008 0.000 1.338 10 G CA -0.281 44.822 45.100 0.006 0.000 0.883 10 G HN 1.561 nan 8.290 nan 0.000 0.570 11 G N 0.928 109.739 108.800 0.019 0.000 2.313 11 G HA2 0.495 4.453 3.960 -0.003 0.000 0.250 11 G HA3 0.495 4.453 3.960 -0.003 0.000 0.250 11 G C 0.430 175.343 174.900 0.021 0.000 1.281 11 G CA 0.976 46.092 45.100 0.026 0.000 0.917 11 G HN 1.141 nan 8.290 nan 0.000 0.501 12 D N 0.895 121.312 120.400 0.027 0.000 2.400 12 D HA 0.428 5.067 4.640 -0.003 0.000 0.238 12 D C -0.011 176.308 176.300 0.031 0.000 1.157 12 D CA 0.073 54.088 54.000 0.025 0.000 0.889 12 D CB 1.558 42.374 40.800 0.027 0.000 1.199 12 D HN 0.561 nan 8.370 nan 0.000 0.436 13 A N 1.835 124.676 122.820 0.035 0.000 2.488 13 A HA 0.565 4.883 4.320 -0.003 0.000 0.298 13 A C -2.893 174.723 177.584 0.054 0.000 1.044 13 A CA -1.582 50.482 52.037 0.046 0.000 0.693 13 A CB 1.703 20.737 19.000 0.057 0.000 1.272 13 A HN 0.404 nan 8.150 nan 0.000 0.402 14 P HA 0.370 nan 4.420 nan 0.000 0.266 14 P C 1.025 178.371 177.300 0.076 0.000 1.215 14 P CA 1.776 64.912 63.100 0.059 0.000 0.763 14 P CB 0.794 32.523 31.700 0.048 0.000 0.806 15 G N 2.683 111.526 108.800 0.072 0.000 2.336 15 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.194 15 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.194 15 G C 1.058 176.002 174.900 0.074 0.000 0.999 15 G CA 0.168 45.316 45.100 0.079 0.000 0.669 15 G HN 0.403 nan 8.290 nan 0.000 0.482 16 M N 0.582 120.221 119.600 0.066 0.000 2.080 16 M HA -0.086 4.393 4.480 -0.003 0.000 0.260 16 M C 2.459 178.797 176.300 0.063 0.000 1.068 16 M CA 2.106 57.437 55.300 0.051 0.000 1.109 16 M CB -0.453 32.163 32.600 0.027 0.000 1.342 16 M HN 0.282 nan 8.290 nan 0.000 0.405 17 N N 0.671 119.426 118.700 0.091 0.000 2.104 17 N HA -0.134 4.605 4.740 -0.003 0.000 0.190 17 N C 1.641 177.221 175.510 0.117 0.000 1.024 17 N CA 1.798 54.938 53.050 0.150 0.000 0.853 17 N CB -0.480 38.104 38.487 0.162 0.000 1.008 17 N HN 0.376 nan 8.380 nan 0.000 0.424 18 A N 0.714 123.583 122.820 0.081 0.000 1.969 18 A HA 0.071 4.389 4.320 -0.003 0.000 0.218 18 A C 2.354 179.975 177.584 0.062 0.000 1.169 18 A CA 1.763 53.838 52.037 0.063 0.000 0.635 18 A CB -0.643 18.387 19.000 0.050 0.000 0.810 18 A HN 0.326 nan 8.150 nan 0.000 0.445 19 A N 0.078 122.937 122.820 0.064 0.000 1.873 19 A HA -0.039 4.279 4.320 -0.003 0.000 0.215 19 A C 2.102 179.719 177.584 0.055 0.000 1.186 19 A CA 1.393 53.466 52.037 0.059 0.000 0.616 19 A CB -0.589 18.446 19.000 0.059 0.000 0.823 19 A HN 0.471 nan 8.150 nan 0.000 0.442 20 I N -0.643 119.962 120.570 0.059 0.000 2.118 20 I HA -0.320 3.848 4.170 -0.003 0.000 0.241 20 I C 2.738 178.908 176.117 0.088 0.000 1.070 20 I CA 2.007 63.345 61.300 0.063 0.000 1.327 20 I CB -0.351 37.701 38.000 0.086 0.000 1.034 20 I HN 0.422 nan 8.210 nan 0.000 0.405 21 R N 1.211 121.773 120.500 0.104 0.000 2.105 21 R HA -0.174 4.164 4.340 -0.003 0.000 0.239 21 R C 2.276 178.609 176.300 0.055 0.000 1.135 21 R CA 1.837 57.984 56.100 0.078 0.000 0.967 21 R CB -0.688 29.648 30.300 0.061 0.000 0.861 21 R HN 0.441 nan 8.270 nan 0.000 0.442 22 G N 0.461 109.292 108.800 0.052 0.000 2.459 22 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 22 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 22 G C 1.437 176.363 174.900 0.043 0.000 1.183 22 G CA 1.115 46.242 45.100 0.044 0.000 0.776 22 G HN 0.234 nan 8.290 nan 0.000 0.552 23 V N 0.443 120.383 119.914 0.043 0.000 2.233 23 V HA -0.202 3.916 4.120 -0.003 0.000 0.247 23 V C 3.041 179.154 176.094 0.033 0.000 1.050 23 V CA 1.721 64.042 62.300 0.035 0.000 1.010 23 V CB -0.774 31.066 31.823 0.028 0.000 0.637 23 V HN 0.243 nan 8.190 nan 0.000 0.444 24 V N -0.098 119.840 119.914 0.040 0.000 2.287 24 V HA -0.247 3.872 4.120 -0.003 0.000 0.248 24 V C 2.729 178.844 176.094 0.035 0.000 1.053 24 V CA 2.006 64.330 62.300 0.040 0.000 1.027 24 V CB -0.802 31.055 31.823 0.058 0.000 0.646 24 V HN 0.446 nan 8.190 nan 0.000 0.447 25 R N 0.236 120.758 120.500 0.036 0.000 2.073 25 R HA -0.098 4.240 4.340 -0.003 0.000 0.234 25 R C 2.517 178.833 176.300 0.027 0.000 1.134 25 R CA 1.741 57.860 56.100 0.031 0.000 0.952 25 R CB -0.987 29.331 30.300 0.030 0.000 0.850 25 R HN 0.586 nan 8.270 nan 0.000 0.433 26 S N 1.358 117.075 115.700 0.027 0.000 2.348 26 S HA -0.134 4.334 4.470 -0.003 0.000 0.221 26 S C 2.210 176.821 174.600 0.019 0.000 1.033 26 S CA 1.261 59.476 58.200 0.024 0.000 1.010 26 S CB -0.418 62.798 63.200 0.028 0.000 0.891 26 S HN 0.466 nan 8.310 nan 0.000 0.442 27 A N 2.028 124.859 122.820 0.018 0.000 1.873 27 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 27 A C 2.201 179.794 177.584 0.014 0.000 1.193 27 A CA 1.550 53.595 52.037 0.014 0.000 0.629 27 A CB -1.050 17.959 19.000 0.015 0.000 0.826 27 A HN 0.439 nan 8.150 nan 0.000 0.447 28 L N -1.099 120.135 121.223 0.019 0.000 1.990 28 L HA -0.222 4.116 4.340 -0.003 0.000 0.213 28 L C 2.825 179.704 176.870 0.015 0.000 1.072 28 L CA 2.038 56.890 54.840 0.019 0.000 0.755 28 L CB -1.093 40.980 42.059 0.024 0.000 0.889 28 L HN 0.369 nan 8.230 nan 0.000 0.432 29 T N -0.949 113.615 114.554 0.016 0.000 2.803 29 T HA -0.157 4.191 4.350 -0.003 0.000 0.269 29 T C 1.462 176.168 174.700 0.010 0.000 1.052 29 T CA 1.139 63.247 62.100 0.013 0.000 1.136 29 T CB -0.105 68.772 68.868 0.015 0.000 0.864 29 T HN 0.250 nan 8.240 nan 0.000 0.467 30 E N -0.225 119.981 120.200 0.009 0.000 2.437 30 E HA 0.247 4.595 4.350 -0.003 0.000 0.189 30 E C 1.571 178.173 176.600 0.004 0.000 1.054 30 E CA 0.349 56.752 56.400 0.005 0.000 0.874 30 E CB 0.076 29.778 29.700 0.002 0.000 1.011 30 E HN 0.560 nan 8.360 nan 0.000 0.474 31 G N 1.030 109.833 108.800 0.006 0.000 2.205 31 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.261 31 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.261 31 G C 0.531 175.435 174.900 0.006 0.000 0.980 31 G CA 0.415 45.519 45.100 0.006 0.000 0.632 31 G HN 0.267 nan 8.290 nan 0.000 0.533 32 L N 0.143 121.369 121.223 0.006 0.000 2.474 32 L HA 0.528 4.866 4.340 -0.003 0.000 0.259 32 L C 0.856 177.734 176.870 0.012 0.000 1.232 32 L CA -0.048 54.796 54.840 0.007 0.000 0.821 32 L CB 0.277 42.339 42.059 0.005 0.000 1.108 32 L HN 0.204 nan 8.230 nan 0.000 0.495 33 E N -0.294 119.914 120.200 0.014 0.000 2.227 33 E HA 0.554 4.903 4.350 -0.003 0.000 0.268 33 E C -1.453 175.159 176.600 0.019 0.000 0.907 33 E CA -0.668 55.742 56.400 0.018 0.000 0.786 33 E CB 2.643 32.354 29.700 0.018 0.000 1.191 33 E HN 0.178 nan 8.360 nan 0.000 0.411 34 V N 3.595 123.520 119.914 0.019 0.000 2.588 34 V HA 0.411 4.529 4.120 -0.003 0.000 0.304 34 V C -0.436 175.662 176.094 0.007 0.000 1.042 34 V CA -0.783 61.526 62.300 0.015 0.000 0.877 34 V CB 1.661 33.495 31.823 0.018 0.000 0.996 34 V HN 0.640 nan 8.190 nan 0.000 0.425 35 M N 3.374 122.972 119.600 -0.003 0.000 2.383 35 M HA 0.554 5.032 4.480 -0.003 0.000 0.325 35 M C 0.279 176.539 176.300 -0.065 0.000 1.092 35 M CA -0.212 55.074 55.300 -0.024 0.000 0.961 35 M CB 1.860 34.453 32.600 -0.011 0.000 1.672 35 M HN 0.774 nan 8.290 nan 0.000 0.438 36 G N 3.274 112.001 108.800 -0.121 0.000 2.335 36 G HA2 0.681 4.639 3.960 -0.003 0.000 0.316 36 G HA3 0.681 4.639 3.960 -0.003 0.000 0.316 36 G C -0.838 173.875 174.900 -0.312 0.000 1.129 36 G CA -0.419 44.543 45.100 -0.230 0.000 0.899 36 G HN 0.627 nan 8.290 nan 0.000 0.448 37 I N 1.792 122.196 120.570 -0.276 0.000 2.359 37 I HA 0.271 4.440 4.170 -0.003 0.000 0.294 37 I C -0.483 175.467 176.117 -0.278 0.000 0.987 37 I CA -0.629 60.540 61.300 -0.218 0.000 1.225 37 I CB 1.164 39.093 38.000 -0.118 0.000 1.366 37 I HN 0.386 nan 8.210 nan 0.000 0.466 38 Y N 3.654 123.885 120.300 -0.115 0.000 2.301 38 Y HA 0.141 4.688 4.550 -0.004 0.000 0.328 38 Y C 0.732 176.551 175.900 -0.135 0.000 1.242 38 Y CA -0.328 57.696 58.100 -0.127 0.000 1.323 38 Y CB 0.429 38.835 38.460 -0.089 0.000 1.266 38 Y HN 0.595 nan 8.280 nan 0.000 0.527 39 D N 1.236 121.673 120.400 0.062 0.000 2.686 39 D HA -0.193 4.445 4.640 -0.003 0.000 0.235 39 D C 0.976 177.214 176.300 -0.104 0.000 1.160 39 D CA 1.464 55.446 54.000 -0.030 0.000 0.645 39 D CB -1.159 39.624 40.800 -0.027 0.000 1.039 39 D HN 1.020 nan 8.370 nan 0.000 0.423 40 G N 0.075 108.776 108.800 -0.164 0.000 2.627 40 G HA2 -0.435 3.523 3.960 -0.003 0.000 0.312 40 G HA3 -0.435 3.523 3.960 -0.003 0.000 0.312 40 G C 0.810 175.544 174.900 -0.277 0.000 1.299 40 G CA 0.588 45.509 45.100 -0.299 0.000 0.989 40 G HN 0.328 nan 8.290 nan 0.000 0.547 41 Y N 0.102 120.282 120.300 -0.199 0.000 2.574 41 Y HA 0.163 4.713 4.550 -0.001 0.000 0.294 41 Y C 2.686 178.435 175.900 -0.251 0.000 1.142 41 Y CA 1.187 59.106 58.100 -0.300 0.000 1.314 41 Y CB -0.551 37.504 38.460 -0.675 0.000 0.991 41 Y HN 0.420 nan 8.280 nan 0.000 0.555 42 L N -0.118 120.941 121.223 -0.272 0.000 2.023 42 L HA 0.051 4.389 4.340 -0.003 0.000 0.205 42 L C 2.396 179.114 176.870 -0.254 0.000 1.073 42 L CA 2.184 56.646 54.840 -0.630 0.000 0.745 42 L CB -1.187 40.564 42.059 -0.512 0.000 0.900 42 L HN 0.145 nan 8.230 nan 0.000 0.435 43 G N -0.654 108.074 108.800 -0.120 0.000 2.443 43 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 43 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 43 G C 1.550 176.443 174.900 -0.010 0.000 1.131 43 G CA 0.828 45.907 45.100 -0.035 0.000 0.775 43 G HN 0.401 nan 8.290 nan 0.000 0.547 44 L N -0.374 120.855 121.223 0.010 0.000 2.027 44 L HA 0.024 4.362 4.340 -0.003 0.000 0.206 44 L C 2.462 179.399 176.870 0.113 0.000 1.074 44 L CA 1.721 56.600 54.840 0.065 0.000 0.745 44 L CB -0.783 41.344 42.059 0.113 0.000 0.898 44 L HN 0.320 nan 8.230 nan 0.000 0.433 45 Y N 0.951 121.277 120.300 0.043 0.000 2.145 45 Y HA -0.191 4.357 4.550 -0.003 0.000 0.286 45 Y C 2.174 178.086 175.900 0.020 0.000 1.145 45 Y CA 2.153 60.305 58.100 0.088 0.000 1.148 45 Y CB -0.305 38.256 38.460 0.167 0.000 0.981 45 Y HN 0.407 nan 8.280 nan 0.000 0.507 46 E N 0.077 120.165 120.200 -0.187 0.000 2.511 46 E HA -0.078 4.271 4.350 -0.003 0.000 0.196 46 E C 0.007 176.521 176.600 -0.144 0.000 1.066 46 E CA 0.736 56.994 56.400 -0.236 0.000 0.871 46 E CB -0.200 29.428 29.700 -0.120 0.000 0.863 46 E HN 0.425 nan 8.360 nan 0.000 0.520 47 D N 1.414 121.756 120.400 -0.097 0.000 2.705 47 D HA -0.200 4.438 4.640 -0.003 0.000 0.240 47 D C -0.966 175.327 176.300 -0.012 0.000 1.137 47 D CA 0.573 54.543 54.000 -0.051 0.000 0.677 47 D CB -0.833 39.925 40.800 -0.070 0.000 1.049 47 D HN 0.124 nan 8.370 nan 0.000 0.427 48 R N 0.841 121.355 120.500 0.023 0.000 2.239 48 R HA 0.603 4.942 4.340 -0.003 0.000 0.332 48 R C 0.060 176.474 176.300 0.191 0.000 0.988 48 R CA -0.180 55.985 56.100 0.108 0.000 0.859 48 R CB 0.901 31.259 30.300 0.096 0.000 1.148 48 R HN 0.262 nan 8.270 nan 0.000 0.482 49 M N 1.749 121.442 119.600 0.155 0.000 2.618 49 M HA 0.567 5.045 4.480 -0.003 0.000 0.281 49 M C -0.791 175.552 176.300 0.072 0.000 1.267 49 M CA -1.381 53.945 55.300 0.043 0.000 0.845 49 M CB 2.376 34.970 32.600 -0.010 0.000 1.732 49 M HN 0.230 nan 8.290 nan 0.000 0.461 50 V N -1.179 118.713 119.914 -0.036 0.000 3.114 50 V HA 0.648 4.767 4.120 -0.003 0.000 0.308 50 V C -1.247 174.836 176.094 -0.018 0.000 1.168 50 V CA -0.777 61.529 62.300 0.010 0.000 1.015 50 V CB 1.846 33.692 31.823 0.039 0.000 1.050 50 V HN 0.998 nan 8.190 nan 0.000 0.433 51 Q N 1.567 121.376 119.800 0.015 0.000 2.259 51 Q HA 0.717 5.055 4.340 -0.003 0.000 0.249 51 Q C -1.390 174.623 176.000 0.022 0.000 0.914 51 Q CA -0.492 55.320 55.803 0.015 0.000 0.904 51 Q CB 1.564 30.315 28.738 0.023 0.000 1.213 51 Q HN 0.824 nan 8.270 nan 0.000 0.428 52 L N 3.683 124.920 121.223 0.023 0.000 2.341 52 L HA 0.500 4.839 4.340 -0.003 0.000 0.278 52 L C -0.714 176.177 176.870 0.035 0.000 1.005 52 L CA -1.030 53.832 54.840 0.036 0.000 0.818 52 L CB 1.550 43.642 42.059 0.055 0.000 1.259 52 L HN 0.817 nan 8.230 nan 0.000 0.418 53 D N 1.030 121.452 120.400 0.037 0.000 2.616 53 D HA 0.253 4.891 4.640 -0.003 0.000 0.260 53 D C 0.838 177.169 176.300 0.052 0.000 1.158 53 D CA -0.879 53.150 54.000 0.049 0.000 1.085 53 D CB 0.599 41.439 40.800 0.066 0.000 1.222 53 D HN 0.484 nan 8.370 nan 0.000 0.626 54 R N -1.346 119.196 120.500 0.069 0.000 2.148 54 R HA -0.145 4.193 4.340 -0.003 0.000 0.227 54 R C 1.735 178.099 176.300 0.106 0.000 1.103 54 R CA 0.913 57.055 56.100 0.071 0.000 0.983 54 R CB -0.875 29.462 30.300 0.062 0.000 0.874 54 R HN 0.426 nan 8.270 nan 0.000 0.451 55 Y N 2.337 122.622 120.300 -0.024 0.000 2.457 55 Y HA 0.052 4.600 4.550 -0.004 0.000 0.292 55 Y C 2.055 177.910 175.900 -0.074 0.000 1.125 55 Y CA 0.550 58.625 58.100 -0.042 0.000 1.254 55 Y CB -0.100 38.340 38.460 -0.033 0.000 1.012 55 Y HN 0.268 nan 8.280 nan 0.000 0.555 56 S N -0.660 114.914 115.700 -0.209 0.000 2.474 56 S HA -0.105 4.363 4.470 -0.003 0.000 0.235 56 S C 1.475 175.819 174.600 -0.426 0.000 0.997 56 S CA 1.024 59.007 58.200 -0.363 0.000 0.949 56 S CB -1.142 61.952 63.200 -0.177 0.000 0.766 56 S HN 0.331 nan 8.310 nan 0.000 0.517 57 V N -1.720 118.055 119.914 -0.232 0.000 3.376 57 V HA 0.411 4.530 4.120 -0.003 0.000 0.313 57 V C 0.353 176.369 176.094 -0.130 0.000 1.393 57 V CA -0.622 61.572 62.300 -0.177 0.000 1.125 57 V CB -0.545 31.273 31.823 -0.009 0.000 1.037 57 V HN 0.257 nan 8.190 nan 0.000 0.440 58 S N 1.392 117.010 115.700 -0.137 0.000 2.580 58 S HA 0.341 4.810 4.470 -0.003 0.000 0.274 58 S C 0.451 175.001 174.600 -0.083 0.000 1.329 58 S CA 0.231 58.411 58.200 -0.033 0.000 1.036 58 S CB 0.605 63.886 63.200 0.135 0.000 0.919 58 S HN 0.706 nan 8.310 nan 0.000 0.515 59 D N 0.449 120.831 120.400 -0.029 0.000 2.911 59 D HA -0.135 4.503 4.640 -0.003 0.000 0.227 59 D C 0.291 176.555 176.300 -0.060 0.000 1.164 59 D CA 0.764 54.743 54.000 -0.035 0.000 0.782 59 D CB -0.479 40.304 40.800 -0.028 0.000 1.094 59 D HN 0.318 nan 8.370 nan 0.000 0.425 60 M N -1.135 118.430 119.600 -0.058 0.000 2.538 60 M HA 0.293 4.771 4.480 -0.003 0.000 0.259 60 M C 2.141 178.448 176.300 0.011 0.000 1.217 60 M CA -0.040 55.237 55.300 -0.039 0.000 1.131 60 M CB -0.319 32.243 32.600 -0.063 0.000 1.382 60 M HN 0.203 nan 8.290 nan 0.000 0.520 61 I N 2.710 123.285 120.570 0.010 0.000 2.315 61 I HA -0.324 3.845 4.170 -0.003 0.000 0.251 61 I C 1.120 177.250 176.117 0.022 0.000 1.125 61 I CA 1.788 63.101 61.300 0.020 0.000 1.392 61 I CB 0.039 38.048 38.000 0.014 0.000 1.065 61 I HN 0.394 nan 8.210 nan 0.000 0.424 62 N N 0.123 118.832 118.700 0.016 0.000 2.235 62 N HA 0.078 4.816 4.740 -0.003 0.000 0.209 62 N C 0.064 175.587 175.510 0.021 0.000 1.122 62 N CA -0.138 52.922 53.050 0.017 0.000 0.845 62 N CB 0.005 38.498 38.487 0.010 0.000 1.004 62 N HN 0.206 nan 8.380 nan 0.000 0.499 63 R N -0.298 120.218 120.500 0.027 0.000 2.474 63 R HA 0.613 4.951 4.340 -0.003 0.000 0.295 63 R C 0.627 176.955 176.300 0.047 0.000 0.980 63 R CA -0.707 55.413 56.100 0.033 0.000 0.934 63 R CB 1.394 31.713 30.300 0.031 0.000 1.101 63 R HN 0.205 nan 8.270 nan 0.000 0.469 64 G N 0.270 109.096 108.800 0.043 0.000 2.588 64 G HA2 0.448 4.407 3.960 -0.003 0.000 0.278 64 G HA3 0.448 4.407 3.960 -0.003 0.000 0.278 64 G C 0.131 175.065 174.900 0.057 0.000 1.307 64 G CA 0.079 45.207 45.100 0.047 0.000 1.016 64 G HN 0.784 nan 8.290 nan 0.000 0.503 65 G N -1.717 107.114 108.800 0.052 0.000 2.641 65 G HA2 0.174 4.132 3.960 -0.003 0.000 0.254 65 G HA3 0.174 4.132 3.960 -0.003 0.000 0.254 65 G C 0.196 175.132 174.900 0.060 0.000 1.315 65 G CA 0.669 45.800 45.100 0.052 0.000 0.907 65 G HN 1.776 nan 8.290 nan 0.000 0.572 66 T N -0.507 114.078 114.554 0.051 0.000 2.937 66 T HA 0.541 4.889 4.350 -0.003 0.000 0.297 66 T C 0.969 175.695 174.700 0.043 0.000 0.991 66 T CA 0.559 62.672 62.100 0.021 0.000 0.990 66 T CB 0.668 69.502 68.868 -0.056 0.000 0.991 66 T HN 1.624 nan 8.240 nan 0.000 0.440 67 F N 4.770 124.722 119.950 0.004 0.000 2.502 67 F HA 0.286 4.810 4.527 -0.005 0.000 0.298 67 F C 1.120 176.949 175.800 0.048 0.000 1.111 67 F CA 0.592 58.603 58.000 0.017 0.000 1.445 67 F CB -0.445 38.553 39.000 -0.004 0.000 1.081 67 F HN 0.469 nan 8.300 nan 0.000 0.558 68 L N 0.670 121.561 121.223 -0.554 0.000 2.446 68 L HA 0.369 4.707 4.340 -0.003 0.000 0.219 68 L C 1.293 178.134 176.870 -0.049 0.000 1.116 68 L CA 0.367 54.954 54.840 -0.422 0.000 0.844 68 L CB -0.970 40.700 42.059 -0.648 0.000 0.970 68 L HN 0.492 nan 8.230 nan 0.000 0.457 69 G N 0.057 108.822 108.800 -0.058 0.000 2.746 69 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.685 69 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.685 69 G C -0.597 174.267 174.900 -0.060 0.000 1.350 69 G CA -0.220 44.873 45.100 -0.011 0.000 0.837 69 G HN 0.209 nan 8.290 nan 0.000 0.564 70 S N -0.966 114.708 115.700 -0.044 0.000 2.618 70 S HA 1.074 5.542 4.470 -0.003 0.000 0.277 70 S C -0.065 174.513 174.600 -0.037 0.000 1.138 70 S CA 0.734 58.896 58.200 -0.064 0.000 0.844 70 S CB 1.585 64.753 63.200 -0.054 0.000 1.127 70 S HN 2.643 nan 8.310 nan 0.000 0.474 71 A N 1.944 124.742 122.820 -0.037 0.000 2.610 71 A HA 0.792 5.110 4.320 -0.003 0.000 0.291 71 A C -1.579 176.040 177.584 0.058 0.000 1.086 71 A CA -0.828 51.216 52.037 0.012 0.000 0.677 71 A CB 1.344 20.344 19.000 0.000 0.000 1.278 71 A HN 0.738 nan 8.150 nan 0.000 0.414 72 R N 0.673 121.235 120.500 0.103 0.000 2.287 72 R HA 0.348 4.687 4.340 -0.003 0.000 0.316 72 R C -1.750 174.688 176.300 0.229 0.000 1.050 72 R CA -0.121 56.062 56.100 0.139 0.000 0.983 72 R CB 0.936 31.295 30.300 0.098 0.000 1.140 72 R HN 0.505 nan 8.270 nan 0.000 0.528 73 F N 5.291 125.288 119.950 0.079 0.000 2.319 73 F HA 0.405 4.930 4.527 -0.003 0.000 0.356 73 F C -1.895 173.977 175.800 0.119 0.000 1.100 73 F CA -2.990 55.065 58.000 0.091 0.000 1.220 73 F CB 1.143 40.206 39.000 0.104 0.000 1.506 73 F HN 0.289 nan 8.300 nan 0.000 0.512 74 P HA -0.182 nan 4.420 nan 0.000 0.219 74 P C 1.030 178.189 177.300 -0.234 0.000 1.146 74 P CA 1.346 64.400 63.100 -0.077 0.000 0.808 74 P CB 0.330 32.006 31.700 -0.040 0.000 0.779 75 E N -1.633 118.257 120.200 -0.516 0.000 2.265 75 E HA -0.159 4.190 4.350 -0.003 0.000 0.196 75 E C 1.435 177.681 176.600 -0.591 0.000 0.996 75 E CA 0.560 56.586 56.400 -0.623 0.000 0.832 75 E CB -1.143 28.053 29.700 -0.840 0.000 0.756 75 E HN 0.241 nan 8.360 nan 0.000 0.491 76 F N 1.107 120.604 119.950 -0.755 0.000 2.449 76 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 76 F C 1.861 177.496 175.800 -0.275 0.000 1.092 76 F CA 1.020 58.772 58.000 -0.413 0.000 1.446 76 F CB 0.080 38.947 39.000 -0.223 0.000 1.084 76 F HN -0.108 nan 8.300 nan 0.000 0.567 77 R N 0.001 120.376 120.500 -0.209 0.000 2.148 77 R HA -0.121 4.217 4.340 -0.003 0.000 0.227 77 R C 0.574 176.735 176.300 -0.233 0.000 1.103 77 R CA 0.756 56.748 56.100 -0.180 0.000 0.983 77 R CB -0.393 29.841 30.300 -0.111 0.000 0.874 77 R HN 0.139 nan 8.270 nan 0.000 0.451 78 D N 1.014 121.250 120.400 -0.272 0.000 2.390 78 D HA -0.074 4.565 4.640 -0.003 0.000 0.249 78 D C 0.759 176.890 176.300 -0.282 0.000 1.144 78 D CA 0.156 54.015 54.000 -0.235 0.000 0.880 78 D CB 1.031 41.704 40.800 -0.212 0.000 1.182 78 D HN 0.313 nan 8.370 nan 0.000 0.451 79 E N 2.900 122.974 120.200 -0.209 0.000 2.338 79 E HA -0.195 4.153 4.350 -0.003 0.000 0.197 79 E C 0.590 177.096 176.600 -0.157 0.000 1.007 79 E CA 0.714 56.997 56.400 -0.196 0.000 0.849 79 E CB -0.038 29.586 29.700 -0.127 0.000 0.774 79 E HN 0.348 nan 8.360 nan 0.000 0.506 80 N N 0.498 119.120 118.700 -0.129 0.000 2.368 80 N HA 0.117 4.855 4.740 -0.003 0.000 0.176 80 N C 1.732 177.217 175.510 -0.040 0.000 1.021 80 N CA 0.433 53.443 53.050 -0.067 0.000 0.888 80 N CB 0.130 38.593 38.487 -0.039 0.000 0.995 80 N HN 0.128 nan 8.380 nan 0.000 0.437 81 I N 0.686 121.188 120.570 -0.113 0.000 2.315 81 I HA -0.194 3.975 4.170 -0.003 0.000 0.248 81 I C 1.836 177.938 176.117 -0.025 0.000 1.117 81 I CA 0.921 62.173 61.300 -0.080 0.000 1.404 81 I CB -0.027 37.795 38.000 -0.295 0.000 1.071 81 I HN 0.149 nan 8.210 nan 0.000 0.419 82 R N 0.676 121.011 120.500 -0.276 0.000 2.148 82 R HA -0.060 4.278 4.340 -0.003 0.000 0.227 82 R C 2.361 178.609 176.300 -0.088 0.000 1.103 82 R CA 1.184 57.078 56.100 -0.343 0.000 0.983 82 R CB -0.399 29.533 30.300 -0.614 0.000 0.874 82 R HN 0.324 nan 8.270 nan 0.000 0.451 83 A N 1.068 123.855 122.820 -0.055 0.000 1.902 83 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 83 A C 2.386 179.995 177.584 0.042 0.000 1.181 83 A CA 1.273 53.307 52.037 -0.005 0.000 0.623 83 A CB -0.501 18.495 19.000 -0.007 0.000 0.818 83 A HN 0.087 nan 8.150 nan 0.000 0.443 84 V N -0.043 119.933 119.914 0.102 0.000 2.261 84 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 84 V C 3.096 179.256 176.094 0.112 0.000 1.047 84 V CA 2.013 64.393 62.300 0.132 0.000 1.015 84 V CB -1.386 30.595 31.823 0.263 0.000 0.642 84 V HN 0.624 nan 8.190 nan 0.000 0.446 85 A N 0.033 122.974 122.820 0.202 0.000 1.903 85 A HA -0.258 4.061 4.320 -0.003 0.000 0.219 85 A C 2.166 179.757 177.584 0.012 0.000 1.191 85 A CA 2.402 54.544 52.037 0.174 0.000 0.638 85 A CB -0.701 18.510 19.000 0.352 0.000 0.823 85 A HN 0.546 nan 8.150 nan 0.000 0.451 86 I N -0.852 119.706 120.570 -0.020 0.000 2.361 86 I HA -0.191 3.977 4.170 -0.003 0.000 0.251 86 I C 2.513 178.585 176.117 -0.074 0.000 1.133 86 I CA 1.110 62.339 61.300 -0.118 0.000 1.413 86 I CB -0.390 37.584 38.000 -0.043 0.000 1.073 86 I HN 0.301 nan 8.210 nan 0.000 0.424 87 E N 1.095 121.284 120.200 -0.018 0.000 2.047 87 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 87 E C 1.908 178.496 176.600 -0.020 0.000 0.987 87 E CA 1.016 57.414 56.400 -0.004 0.000 0.799 87 E CB -0.397 29.307 29.700 0.007 0.000 0.752 87 E HN 0.491 nan 8.360 nan 0.000 0.449 88 N N 0.911 119.592 118.700 -0.031 0.000 2.094 88 N HA -0.166 4.573 4.740 -0.003 0.000 0.191 88 N C 2.196 177.677 175.510 -0.049 0.000 1.023 88 N CA 0.826 53.853 53.050 -0.038 0.000 0.857 88 N CB -0.490 37.973 38.487 -0.040 0.000 1.013 88 N HN 0.180 nan 8.380 nan 0.000 0.426 89 L N 1.333 122.490 121.223 -0.110 0.000 1.989 89 L HA -0.169 4.169 4.340 -0.003 0.000 0.211 89 L C 2.313 179.179 176.870 -0.008 0.000 1.071 89 L CA 1.389 56.138 54.840 -0.152 0.000 0.749 89 L CB -0.320 41.405 42.059 -0.557 0.000 0.890 89 L HN 0.158 nan 8.230 nan 0.000 0.431 90 K N -0.010 120.405 120.400 0.024 0.000 2.097 90 K HA -0.170 4.149 4.320 -0.003 0.000 0.206 90 K C 2.094 178.728 176.600 0.056 0.000 1.049 90 K CA 1.126 57.468 56.287 0.091 0.000 0.933 90 K CB -0.104 32.455 32.500 0.098 0.000 0.717 90 K HN 0.262 nan 8.250 nan 0.000 0.442 91 K N 0.494 120.911 120.400 0.028 0.000 2.147 91 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 91 K C 1.936 178.548 176.600 0.022 0.000 1.049 91 K CA 0.876 57.175 56.287 0.020 0.000 0.936 91 K CB 0.090 32.593 32.500 0.006 0.000 0.722 91 K HN 0.055 nan 8.250 nan 0.000 0.446 92 R N -0.527 119.987 120.500 0.024 0.000 2.297 92 R HA 0.027 4.365 4.340 -0.003 0.000 0.197 92 R C 1.043 177.367 176.300 0.040 0.000 0.943 92 R CA 0.809 56.925 56.100 0.026 0.000 1.038 92 R CB 0.450 30.761 30.300 0.019 0.000 0.957 92 R HN 0.430 nan 8.270 nan 0.000 0.484 93 G N 1.767 110.600 108.800 0.055 0.000 2.143 93 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.248 93 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.248 93 G C 0.203 175.155 174.900 0.088 0.000 0.991 93 G CA -0.073 45.066 45.100 0.064 0.000 0.689 93 G HN 0.273 nan 8.290 nan 0.000 0.522 94 I N 1.115 121.760 120.570 0.124 0.000 2.533 94 I HA 0.168 4.336 4.170 -0.003 0.000 0.284 94 I C 0.987 177.272 176.117 0.280 0.000 1.109 94 I CA -0.434 60.975 61.300 0.181 0.000 1.412 94 I CB 0.747 38.855 38.000 0.181 0.000 1.396 94 I HN -0.031 nan 8.210 nan 0.000 0.543 95 D N 4.978 125.466 120.400 0.147 0.000 2.216 95 D HA 0.160 4.798 4.640 -0.003 0.000 0.208 95 D C 0.534 176.710 176.300 -0.207 0.000 0.960 95 D CA 0.720 54.715 54.000 -0.007 0.000 0.861 95 D CB 0.383 41.161 40.800 -0.036 0.000 0.985 95 D HN 0.599 nan 8.370 nan 0.000 0.493 96 A N -0.234 122.580 122.820 -0.011 0.000 2.594 96 A HA 0.606 4.924 4.320 -0.003 0.000 0.291 96 A C -1.896 175.835 177.584 0.245 0.000 1.105 96 A CA -0.550 51.473 52.037 -0.023 0.000 0.694 96 A CB 1.497 20.445 19.000 -0.087 0.000 1.291 96 A HN 0.047 nan 8.150 nan 0.000 0.410 97 L N 0.747 122.143 121.223 0.289 0.000 2.362 97 L HA 0.774 5.112 4.340 -0.003 0.000 0.271 97 L C -1.172 175.771 176.870 0.123 0.000 1.002 97 L CA -0.468 54.516 54.840 0.240 0.000 0.818 97 L CB 2.179 44.443 42.059 0.342 0.000 1.298 97 L HN 0.479 nan 8.230 nan 0.000 0.420 98 V N 5.289 125.247 119.914 0.073 0.000 2.350 98 V HA 0.498 4.617 4.120 -0.003 0.000 0.285 98 V C -0.554 175.553 176.094 0.022 0.000 1.014 98 V CA -0.667 61.655 62.300 0.036 0.000 0.831 98 V CB 1.702 33.536 31.823 0.019 0.000 1.000 98 V HN 0.488 nan 8.190 nan 0.000 0.433 99 V N 6.797 126.729 119.914 0.030 0.000 2.398 99 V HA 0.533 4.651 4.120 -0.003 0.000 0.286 99 V C -0.225 175.895 176.094 0.043 0.000 1.026 99 V CA -0.391 61.918 62.300 0.014 0.000 0.868 99 V CB 1.850 33.712 31.823 0.065 0.000 0.982 99 V HN 0.707 nan 8.190 nan 0.000 0.443 100 I N 4.656 125.233 120.570 0.011 0.000 2.382 100 I HA 0.818 4.986 4.170 -0.003 0.000 0.285 100 I C 0.590 176.729 176.117 0.036 0.000 1.007 100 I CA 0.145 61.476 61.300 0.052 0.000 1.142 100 I CB 1.493 39.505 38.000 0.021 0.000 1.289 100 I HN 0.802 nan 8.210 nan 0.000 0.453 101 G N 3.429 112.294 108.800 0.109 0.000 2.494 101 G HA2 0.587 4.545 3.960 -0.003 0.000 0.308 101 G HA3 0.587 4.545 3.960 -0.003 0.000 0.308 101 G C -0.795 174.131 174.900 0.043 0.000 1.263 101 G CA -0.124 45.014 45.100 0.063 0.000 0.840 101 G HN 0.675 nan 8.290 nan 0.000 0.479 102 G N -1.025 107.773 108.800 -0.003 0.000 2.606 102 G HA2 0.462 4.420 3.960 -0.003 0.000 0.262 102 G HA3 0.462 4.420 3.960 -0.003 0.000 0.262 102 G C 0.929 175.722 174.900 -0.178 0.000 1.394 102 G CA 0.952 45.986 45.100 -0.109 0.000 1.044 102 G HN 0.697 nan 8.290 nan 0.000 0.553 103 D N -0.411 119.890 120.400 -0.166 0.000 2.133 103 D HA -0.113 4.525 4.640 -0.003 0.000 0.195 103 D C 2.214 178.552 176.300 0.062 0.000 0.997 103 D CA 1.699 55.639 54.000 -0.101 0.000 0.840 103 D CB -1.100 39.668 40.800 -0.053 0.000 0.947 103 D HN 0.455 nan 8.370 nan 0.000 0.452 104 G N 0.381 109.229 108.800 0.081 0.000 2.421 104 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.216 104 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.216 104 G C 1.876 176.915 174.900 0.231 0.000 1.171 104 G CA 1.243 46.428 45.100 0.141 0.000 0.775 104 G HN 0.376 nan 8.290 nan 0.000 0.543 105 S N 0.075 115.922 115.700 0.245 0.000 2.399 105 S HA -0.104 4.364 4.470 -0.003 0.000 0.231 105 S C 2.081 176.951 174.600 0.451 0.000 1.022 105 S CA 0.892 59.306 58.200 0.356 0.000 0.983 105 S CB -0.378 62.943 63.200 0.200 0.000 0.803 105 S HN 0.413 nan 8.310 nan 0.000 0.480 106 Y N 1.615 122.011 120.300 0.159 0.000 2.293 106 Y HA 0.049 4.597 4.550 -0.003 0.000 0.291 106 Y C 2.370 178.356 175.900 0.144 0.000 1.137 106 Y CA 0.190 58.375 58.100 0.142 0.000 1.202 106 Y CB -0.580 37.945 38.460 0.108 0.000 0.990 106 Y HN 0.233 nan 8.280 nan 0.000 0.537 107 M N -1.293 118.483 119.600 0.293 0.000 2.099 107 M HA -0.094 4.385 4.480 -0.003 0.000 0.262 107 M C 2.513 178.922 176.300 0.181 0.000 1.067 107 M CA 1.546 56.962 55.300 0.194 0.000 1.124 107 M CB -1.465 31.227 32.600 0.153 0.000 1.353 107 M HN 0.316 nan 8.290 nan 0.000 0.410 108 G N 0.348 109.288 108.800 0.233 0.000 2.446 108 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 108 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 108 G C 1.654 176.680 174.900 0.209 0.000 1.168 108 G CA 1.340 46.553 45.100 0.188 0.000 0.771 108 G HN 0.536 nan 8.290 nan 0.000 0.551 109 A N 0.339 123.317 122.820 0.264 0.000 1.940 109 A HA -0.043 4.276 4.320 -0.003 0.000 0.219 109 A C 2.337 180.001 177.584 0.135 0.000 1.176 109 A CA 2.052 54.215 52.037 0.211 0.000 0.631 109 A CB -0.400 18.681 19.000 0.134 0.000 0.814 109 A HN 0.416 nan 8.150 nan 0.000 0.446 110 M N -1.277 118.390 119.600 0.112 0.000 2.099 110 M HA -0.132 4.347 4.480 -0.003 0.000 0.262 110 M C 2.190 178.532 176.300 0.069 0.000 1.067 110 M CA 1.423 56.771 55.300 0.079 0.000 1.124 110 M CB -0.307 32.342 32.600 0.082 0.000 1.353 110 M HN 0.260 nan 8.290 nan 0.000 0.410 111 R N 0.508 121.046 120.500 0.064 0.000 2.105 111 R HA -0.104 4.234 4.340 -0.003 0.000 0.239 111 R C 2.052 178.366 176.300 0.024 0.000 1.135 111 R CA 1.149 57.258 56.100 0.015 0.000 0.967 111 R CB -1.342 28.931 30.300 -0.046 0.000 0.861 111 R HN 0.355 nan 8.270 nan 0.000 0.442 112 L N 0.302 121.573 121.223 0.081 0.000 2.156 112 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 112 L C 2.103 179.066 176.870 0.155 0.000 1.095 112 L CA 1.697 56.615 54.840 0.131 0.000 0.770 112 L CB -0.850 41.340 42.059 0.219 0.000 0.914 112 L HN 0.126 nan 8.230 nan 0.000 0.439 113 T N -1.432 113.195 114.554 0.122 0.000 2.857 113 T HA -0.165 4.183 4.350 -0.003 0.000 0.266 113 T C 1.756 176.495 174.700 0.064 0.000 1.048 113 T CA 1.040 63.196 62.100 0.093 0.000 1.139 113 T CB 0.011 68.919 68.868 0.066 0.000 0.874 113 T HN 0.376 nan 8.240 nan 0.000 0.455 114 E N 0.570 120.801 120.200 0.052 0.000 2.268 114 E HA -0.056 4.292 4.350 -0.003 0.000 0.195 114 E C 1.703 178.321 176.600 0.030 0.000 0.995 114 E CA 0.790 57.209 56.400 0.032 0.000 0.836 114 E CB -0.077 29.635 29.700 0.019 0.000 0.763 114 E HN 0.493 nan 8.360 nan 0.000 0.491 115 M N -1.376 118.251 119.600 0.045 0.000 2.502 115 M HA 0.154 4.632 4.480 -0.003 0.000 0.243 115 M C 1.270 177.616 176.300 0.076 0.000 1.130 115 M CA 0.758 56.086 55.300 0.048 0.000 1.055 115 M CB 1.181 33.803 32.600 0.037 0.000 1.457 115 M HN 0.312 nan 8.290 nan 0.000 0.488 116 G N 0.588 109.437 108.800 0.082 0.000 2.218 116 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.216 116 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.216 116 G C -0.110 174.839 174.900 0.081 0.000 0.994 116 G CA -0.689 44.452 45.100 0.069 0.000 0.637 116 G HN 0.380 nan 8.290 nan 0.000 0.505 117 F N 4.582 124.548 119.950 0.027 0.000 2.421 117 F HA 0.551 5.076 4.527 -0.003 0.000 0.358 117 F C -1.705 174.118 175.800 0.037 0.000 1.115 117 F CA -2.270 55.752 58.000 0.036 0.000 1.160 117 F CB 1.372 40.405 39.000 0.054 0.000 1.123 117 F HN -0.070 nan 8.300 nan 0.000 0.508 118 P HA 0.168 nan 4.420 nan 0.000 0.282 118 P C -0.981 176.297 177.300 -0.036 0.000 1.274 118 P CA -0.124 62.873 63.100 -0.173 0.000 0.770 118 P CB 0.641 32.193 31.700 -0.247 0.000 0.867 119 C N 4.519 123.854 119.300 0.058 0.000 2.771 119 C HA 0.696 5.154 4.460 -0.003 0.000 0.333 119 C C -0.182 174.820 174.990 0.019 0.000 1.267 119 C CA -0.551 58.521 59.018 0.091 0.000 1.721 119 C CB 1.510 29.336 27.740 0.144 0.000 2.222 119 C HN 0.436 nan 8.230 nan 0.000 0.485 120 I N 1.609 122.183 120.570 0.007 0.000 2.548 120 I HA 0.454 4.622 4.170 -0.003 0.000 0.287 120 I C 0.235 176.322 176.117 -0.051 0.000 1.103 120 I CA 0.119 61.396 61.300 -0.037 0.000 1.049 120 I CB 0.956 38.931 38.000 -0.042 0.000 1.232 120 I HN 0.889 nan 8.210 nan 0.000 0.429 121 G N 6.747 115.460 108.800 -0.144 0.000 2.343 121 G HA2 0.702 4.660 3.960 -0.003 0.000 0.319 121 G HA3 0.702 4.660 3.960 -0.003 0.000 0.319 121 G C -0.846 174.050 174.900 -0.006 0.000 1.126 121 G CA -0.447 44.524 45.100 -0.215 0.000 0.889 121 G HN 0.439 nan 8.290 nan 0.000 0.457 122 L N 3.783 125.113 121.223 0.177 0.000 2.333 122 L HA 0.386 4.724 4.340 -0.003 0.000 0.280 122 L C -2.082 174.985 176.870 0.329 0.000 1.004 122 L CA -2.147 52.831 54.840 0.228 0.000 0.820 122 L CB 3.013 45.156 42.059 0.139 0.000 1.247 122 L HN 0.372 nan 8.230 nan 0.000 0.416 123 P HA 0.099 nan 4.420 nan 0.000 0.271 123 P C -0.129 177.240 177.300 0.114 0.000 1.380 123 P CA 0.024 63.220 63.100 0.160 0.000 0.992 123 P CB 0.609 32.389 31.700 0.134 0.000 1.230 124 G N 1.687 110.536 108.800 0.083 0.000 2.788 124 G HA2 0.502 4.460 3.960 -0.003 0.000 0.327 124 G HA3 0.502 4.460 3.960 -0.003 0.000 0.327 124 G C -0.883 174.042 174.900 0.041 0.000 1.249 124 G CA -0.394 44.750 45.100 0.073 0.000 1.063 124 G HN 0.487 nan 8.290 nan 0.000 0.497 125 T N 1.542 116.128 114.554 0.053 0.000 3.128 125 T HA 0.186 4.535 4.350 -0.003 0.000 0.363 125 T C 1.253 175.999 174.700 0.076 0.000 1.610 125 T CA -0.273 61.850 62.100 0.039 0.000 1.126 125 T CB 0.806 69.673 68.868 -0.003 0.000 1.416 125 T HN 0.720 nan 8.240 nan 0.000 0.480 126 I N 0.892 121.500 120.570 0.063 0.000 2.493 126 I HA 0.118 4.286 4.170 -0.003 0.000 0.254 126 I C 1.477 177.683 176.117 0.149 0.000 1.160 126 I CA 1.165 62.520 61.300 0.092 0.000 1.445 126 I CB -0.109 37.904 38.000 0.023 0.000 1.086 126 I HN 0.444 nan 8.210 nan 0.000 0.433 127 D N 1.626 122.075 120.400 0.082 0.000 2.149 127 D HA -0.235 4.403 4.640 -0.003 0.000 0.198 127 D C 1.028 177.365 176.300 0.063 0.000 0.990 127 D CA 1.546 55.584 54.000 0.064 0.000 0.839 127 D CB -0.442 40.356 40.800 -0.003 0.000 0.948 127 D HN 0.523 nan 8.370 nan 0.000 0.460 128 N N 0.081 118.791 118.700 0.016 0.000 2.818 128 N HA -0.157 4.581 4.740 -0.003 0.000 0.250 128 N C -0.631 174.797 175.510 -0.137 0.000 1.108 128 N CA 0.977 53.946 53.050 -0.135 0.000 0.745 128 N CB -0.995 37.226 38.487 -0.444 0.000 1.104 128 N HN 0.319 nan 8.380 nan 0.000 0.557 129 D N -1.017 119.332 120.400 -0.085 0.000 2.342 129 D HA 0.159 4.797 4.640 -0.003 0.000 0.221 129 D C 0.573 176.818 176.300 -0.091 0.000 1.101 129 D CA -0.096 53.858 54.000 -0.076 0.000 0.837 129 D CB -0.225 40.555 40.800 -0.034 0.000 0.938 129 D HN 0.487 nan 8.370 nan 0.000 0.508 130 I N 0.673 121.170 120.570 -0.121 0.000 2.440 130 I HA 0.164 4.333 4.170 -0.003 0.000 0.294 130 I C 0.620 176.694 176.117 -0.072 0.000 0.995 130 I CA -0.700 60.513 61.300 -0.145 0.000 1.306 130 I CB 1.161 38.992 38.000 -0.282 0.000 1.407 130 I HN -0.324 nan 8.210 nan 0.000 0.501 131 K N 3.552 123.935 120.400 -0.028 0.000 2.185 131 K HA 0.487 4.805 4.320 -0.003 0.000 0.271 131 K C 0.778 177.410 176.600 0.053 0.000 1.013 131 K CA 0.242 56.524 56.287 -0.008 0.000 0.943 131 K CB 0.932 33.426 32.500 -0.010 0.000 0.998 131 K HN 0.898 nan 8.250 nan 0.000 0.468 132 G N 0.812 109.623 108.800 0.018 0.000 2.141 132 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.242 132 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.242 132 G C 0.029 175.055 174.900 0.211 0.000 0.982 132 G CA 0.337 45.501 45.100 0.106 0.000 0.662 132 G HN 0.615 nan 8.290 nan 0.000 0.527 133 T N -0.582 114.021 114.554 0.082 0.000 2.971 133 T HA 0.517 4.865 4.350 -0.003 0.000 0.304 133 T C 0.749 175.395 174.700 -0.091 0.000 1.038 133 T CA 0.194 62.324 62.100 0.050 0.000 1.007 133 T CB 1.188 70.114 68.868 0.097 0.000 1.055 133 T HN -0.054 nan 8.240 nan 0.000 0.451 134 D N 2.288 122.595 120.400 -0.155 0.000 2.117 134 D HA 0.049 4.687 4.640 -0.003 0.000 0.197 134 D C -0.016 175.778 176.300 -0.844 0.000 0.987 134 D CA 1.845 55.541 54.000 -0.507 0.000 0.829 134 D CB 0.107 40.599 40.800 -0.514 0.000 0.961 134 D HN 0.574 nan 8.370 nan 0.000 0.460 135 Y N -1.328 118.996 120.300 0.041 0.000 2.581 135 Y HA 0.417 4.968 4.550 0.002 0.000 0.345 135 Y C 0.358 176.314 175.900 0.093 0.000 1.036 135 Y CA -1.304 56.808 58.100 0.020 0.000 1.042 135 Y CB 1.691 40.272 38.460 0.201 0.000 1.289 135 Y HN -0.327 nan 8.280 nan 0.000 0.471 136 T N -1.321 113.387 114.554 0.256 0.000 2.912 136 T HA 0.694 5.042 4.350 -0.003 0.000 0.288 136 T C -0.570 174.298 174.700 0.279 0.000 1.030 136 T CA -0.817 61.404 62.100 0.202 0.000 1.020 136 T CB 0.984 69.905 68.868 0.089 0.000 1.056 136 T HN 0.485 nan 8.240 nan 0.000 0.480 137 I N 2.550 123.254 120.570 0.225 0.000 2.668 137 I HA 0.379 4.547 4.170 -0.003 0.000 0.285 137 I C 1.603 177.836 176.117 0.194 0.000 1.168 137 I CA 1.296 62.728 61.300 0.220 0.000 1.424 137 I CB 0.143 38.239 38.000 0.159 0.000 1.377 137 I HN 1.169 nan 8.210 nan 0.000 0.560 138 G N 5.059 113.988 108.800 0.214 0.000 2.259 138 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.217 138 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.217 138 G C 0.716 175.703 174.900 0.145 0.000 1.001 138 G CA 0.321 45.511 45.100 0.150 0.000 0.627 138 G HN 0.596 nan 8.290 nan 0.000 0.501 139 F N 1.204 121.186 119.950 0.053 0.000 2.046 139 F HA 0.109 4.639 4.527 0.006 0.000 0.297 139 F C 2.372 178.079 175.800 -0.155 0.000 1.123 139 F CA 2.652 60.613 58.000 -0.065 0.000 1.199 139 F CB -0.339 38.612 39.000 -0.082 0.000 0.972 139 F HN 0.106 nan 8.300 nan 0.000 0.474 140 F N 0.831 120.687 119.950 -0.157 0.000 2.154 140 F HA -0.233 4.288 4.527 -0.010 0.000 0.301 140 F C 2.565 178.216 175.800 -0.249 0.000 1.087 140 F CA 2.046 59.857 58.000 -0.315 0.000 1.274 140 F CB -1.286 37.580 39.000 -0.222 0.000 1.009 140 F HN -0.019 nan 8.300 nan 0.000 0.485 141 T N -0.528 114.045 114.554 0.031 0.000 2.737 141 T HA -0.135 4.213 4.350 -0.003 0.000 0.265 141 T C 2.292 176.941 174.700 -0.084 0.000 1.038 141 T CA 1.277 63.378 62.100 0.001 0.000 1.144 141 T CB -0.668 68.224 68.868 0.040 0.000 0.866 141 T HN 0.280 nan 8.240 nan 0.000 0.434 142 A N 1.316 124.055 122.820 -0.135 0.000 1.933 142 A HA -0.012 4.307 4.320 -0.003 0.000 0.218 142 A C 2.220 179.658 177.584 -0.243 0.000 1.175 142 A CA 1.173 53.112 52.037 -0.164 0.000 0.628 142 A CB -0.791 18.124 19.000 -0.142 0.000 0.814 142 A HN 0.404 nan 8.150 nan 0.000 0.444 143 L N -0.202 120.774 121.223 -0.412 0.000 2.079 143 L HA -0.106 4.233 4.340 -0.003 0.000 0.210 143 L C 2.426 179.164 176.870 -0.220 0.000 1.081 143 L CA 2.519 57.103 54.840 -0.427 0.000 0.752 143 L CB -0.616 41.020 42.059 -0.705 0.000 0.896 143 L HN 0.266 nan 8.230 nan 0.000 0.433 144 S N -1.417 114.194 115.700 -0.149 0.000 2.387 144 S HA -0.128 4.341 4.470 -0.003 0.000 0.226 144 S C 1.762 176.317 174.600 -0.075 0.000 1.026 144 S CA 1.401 59.551 58.200 -0.083 0.000 0.972 144 S CB -0.304 62.870 63.200 -0.044 0.000 0.814 144 S HN 0.584 nan 8.310 nan 0.000 0.477 145 T N 2.066 116.572 114.554 -0.080 0.000 2.720 145 T HA -0.071 4.277 4.350 -0.003 0.000 0.268 145 T C 1.905 176.564 174.700 -0.068 0.000 1.037 145 T CA 1.292 63.355 62.100 -0.063 0.000 1.144 145 T CB -0.366 68.468 68.868 -0.058 0.000 0.864 145 T HN 0.179 nan 8.240 nan 0.000 0.444 146 V N 1.104 120.963 119.914 -0.092 0.000 2.244 146 V HA -0.130 3.988 4.120 -0.003 0.000 0.244 146 V C 2.684 178.733 176.094 -0.075 0.000 1.042 146 V CA 1.297 63.544 62.300 -0.088 0.000 1.006 146 V CB -0.787 30.971 31.823 -0.109 0.000 0.641 146 V HN 0.294 nan 8.190 nan 0.000 0.446 147 V N 0.374 120.237 119.914 -0.084 0.000 2.332 147 V HA -0.338 3.780 4.120 -0.003 0.000 0.248 147 V C 2.495 178.559 176.094 -0.050 0.000 1.055 147 V CA 2.474 64.734 62.300 -0.067 0.000 1.038 147 V CB -0.720 31.061 31.823 -0.070 0.000 0.651 147 V HN 0.741 nan 8.190 nan 0.000 0.450 148 E N 0.482 120.653 120.200 -0.048 0.000 2.077 148 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 148 E C 2.232 178.811 176.600 -0.034 0.000 0.989 148 E CA 1.436 57.814 56.400 -0.036 0.000 0.800 148 E CB -0.254 29.427 29.700 -0.032 0.000 0.746 148 E HN 0.556 nan 8.360 nan 0.000 0.452 149 A N 1.217 124.013 122.820 -0.040 0.000 1.908 149 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 149 A C 2.198 179.757 177.584 -0.041 0.000 1.181 149 A CA 1.570 53.584 52.037 -0.038 0.000 0.627 149 A CB -0.684 18.291 19.000 -0.042 0.000 0.818 149 A HN 0.373 nan 8.150 nan 0.000 0.445 150 I N -0.124 120.417 120.570 -0.048 0.000 2.226 150 I HA -0.244 3.925 4.170 -0.003 0.000 0.245 150 I C 1.845 177.930 176.117 -0.054 0.000 1.100 150 I CA 1.442 62.709 61.300 -0.056 0.000 1.374 150 I CB -0.485 37.482 38.000 -0.054 0.000 1.057 150 I HN 0.246 nan 8.210 nan 0.000 0.413 151 D N 0.838 121.216 120.400 -0.037 0.000 2.133 151 D HA -0.177 4.461 4.640 -0.003 0.000 0.195 151 D C 2.321 178.608 176.300 -0.022 0.000 0.997 151 D CA 1.236 55.222 54.000 -0.023 0.000 0.840 151 D CB -0.265 40.526 40.800 -0.015 0.000 0.947 151 D HN 0.328 nan 8.370 nan 0.000 0.452 152 R N -0.064 120.421 120.500 -0.024 0.000 2.092 152 R HA 0.016 4.354 4.340 -0.003 0.000 0.231 152 R C 2.472 178.759 176.300 -0.022 0.000 1.119 152 R CA 0.551 56.641 56.100 -0.017 0.000 0.970 152 R CB -0.250 30.041 30.300 -0.015 0.000 0.864 152 R HN 0.244 nan 8.270 nan 0.000 0.440 153 L N -0.057 121.139 121.223 -0.044 0.000 2.240 153 L HA -0.048 4.290 4.340 -0.003 0.000 0.211 153 L C 2.423 179.233 176.870 -0.100 0.000 1.106 153 L CA 0.957 55.761 54.840 -0.060 0.000 0.793 153 L CB -0.250 41.767 42.059 -0.069 0.000 0.927 153 L HN 0.078 nan 8.230 nan 0.000 0.446 154 R N 0.157 120.577 120.500 -0.134 0.000 2.081 154 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 154 R C 1.864 178.173 176.300 0.014 0.000 1.131 154 R CA 1.584 57.562 56.100 -0.202 0.000 0.960 154 R CB -0.382 29.863 30.300 -0.092 0.000 0.856 154 R HN 0.342 nan 8.270 nan 0.000 0.436 155 D N -0.513 119.903 120.400 0.026 0.000 2.097 155 D HA -0.157 4.481 4.640 -0.003 0.000 0.195 155 D C 1.854 178.196 176.300 0.069 0.000 0.989 155 D CA 1.574 55.607 54.000 0.054 0.000 0.827 155 D CB -0.440 40.380 40.800 0.034 0.000 0.966 155 D HN 0.152 nan 8.370 nan 0.000 0.456 156 T N -0.072 114.520 114.554 0.063 0.000 2.896 156 T HA -0.077 4.272 4.350 -0.003 0.000 0.263 156 T C 1.978 176.778 174.700 0.167 0.000 1.050 156 T CA 1.693 63.863 62.100 0.117 0.000 1.140 156 T CB -0.090 68.827 68.868 0.082 0.000 0.877 156 T HN 0.165 nan 8.240 nan 0.000 0.457 157 S N 0.378 116.135 115.700 0.095 0.000 2.428 157 S HA 0.008 4.477 4.470 -0.003 0.000 0.230 157 S C 2.342 177.052 174.600 0.183 0.000 1.014 157 S CA 0.974 59.243 58.200 0.114 0.000 0.957 157 S CB -0.402 62.817 63.200 0.031 0.000 0.784 157 S HN 0.387 nan 8.310 nan 0.000 0.499 158 S N 2.213 118.040 115.700 0.211 0.000 2.355 158 S HA -0.024 4.445 4.470 -0.003 0.000 0.222 158 S C 2.162 176.798 174.600 0.061 0.000 1.031 158 S CA 1.227 59.535 58.200 0.181 0.000 0.993 158 S CB -0.485 62.818 63.200 0.173 0.000 0.859 158 S HN 0.643 nan 8.310 nan 0.000 0.453 159 S N 0.425 116.136 115.700 0.019 0.000 2.440 159 S HA -0.107 4.362 4.470 -0.003 0.000 0.238 159 S C 0.997 175.421 174.600 -0.293 0.000 1.010 159 S CA 1.231 59.343 58.200 -0.147 0.000 0.972 159 S CB -0.239 62.830 63.200 -0.220 0.000 0.774 159 S HN 0.631 nan 8.310 nan 0.000 0.501 160 H N 0.148 119.236 119.070 0.029 0.000 2.893 160 H HA 0.288 4.842 4.556 -0.004 0.000 0.270 160 H C -0.185 175.157 175.328 0.023 0.000 1.095 160 H CA -0.313 55.748 56.048 0.022 0.000 1.186 160 H CB 0.251 30.024 29.762 0.018 0.000 1.562 160 H HN 0.200 nan 8.280 nan 0.000 0.536 161 Q N 0.661 120.529 119.800 0.114 0.000 2.452 161 Q HA -0.216 4.122 4.340 -0.003 0.000 0.318 161 Q C -0.519 175.534 176.000 0.089 0.000 1.386 161 Q CA 0.487 56.339 55.803 0.081 0.000 0.872 161 Q CB -1.178 27.585 28.738 0.043 0.000 1.151 161 Q HN 0.550 nan 8.270 nan 0.000 0.417 162 R N 0.043 120.609 120.500 0.111 0.000 2.856 162 R HA 0.746 5.084 4.340 -0.003 0.000 0.258 162 R C 0.113 176.455 176.300 0.071 0.000 1.066 162 R CA -0.950 55.196 56.100 0.076 0.000 1.045 162 R CB 1.169 31.506 30.300 0.062 0.000 1.178 162 R HN 0.125 nan 8.270 nan 0.000 0.499 163 I N 0.401 120.996 120.570 0.041 0.000 2.404 163 I HA 0.229 4.397 4.170 -0.003 0.000 0.293 163 I C -0.201 175.927 176.117 0.019 0.000 0.992 163 I CA -0.422 60.899 61.300 0.034 0.000 1.149 163 I CB 2.045 40.061 38.000 0.026 0.000 1.315 163 I HN 0.440 nan 8.210 nan 0.000 0.446 164 S N 5.833 121.536 115.700 0.005 0.000 2.502 164 S HA 0.643 5.111 4.470 -0.003 0.000 0.304 164 S C -0.957 173.643 174.600 0.000 0.000 1.097 164 S CA -0.515 57.680 58.200 -0.009 0.000 1.045 164 S CB 1.471 64.646 63.200 -0.041 0.000 1.019 164 S HN 0.314 nan 8.310 nan 0.000 0.481 165 V N 5.486 125.405 119.914 0.009 0.000 2.384 165 V HA 0.496 4.614 4.120 -0.003 0.000 0.287 165 V C -0.511 175.580 176.094 -0.006 0.000 1.020 165 V CA -0.597 61.712 62.300 0.014 0.000 0.850 165 V CB 1.494 33.339 31.823 0.037 0.000 0.987 165 V HN 0.791 nan 8.190 nan 0.000 0.436 166 V N 4.407 124.311 119.914 -0.017 0.000 2.384 166 V HA 0.419 4.537 4.120 -0.003 0.000 0.287 166 V C 0.029 176.098 176.094 -0.042 0.000 1.020 166 V CA -0.662 61.619 62.300 -0.031 0.000 0.850 166 V CB 1.658 33.458 31.823 -0.039 0.000 0.987 166 V HN 0.939 nan 8.190 nan 0.000 0.436 167 E N 4.033 124.204 120.200 -0.048 0.000 2.115 167 E HA 0.536 4.884 4.350 -0.003 0.000 0.282 167 E C -1.132 175.418 176.600 -0.082 0.000 0.987 167 E CA -0.410 55.949 56.400 -0.068 0.000 0.797 167 E CB 1.516 31.175 29.700 -0.068 0.000 1.086 167 E HN 0.553 nan 8.360 nan 0.000 0.397 168 V N 5.101 124.960 119.914 -0.091 0.000 2.612 168 V HA 0.300 4.418 4.120 -0.003 0.000 0.301 168 V C 0.717 176.737 176.094 -0.122 0.000 1.046 168 V CA -0.755 61.488 62.300 -0.096 0.000 0.946 168 V CB 1.544 33.323 31.823 -0.074 0.000 1.003 168 V HN 0.870 nan 8.190 nan 0.000 0.459 169 M N 1.716 121.239 119.600 -0.128 0.000 2.036 169 M HA 0.491 4.970 4.480 -0.003 0.000 0.276 169 M C 1.286 177.524 176.300 -0.104 0.000 1.262 169 M CA 1.449 56.659 55.300 -0.150 0.000 1.097 169 M CB 0.783 33.286 32.600 -0.162 0.000 1.386 169 M HN 1.014 nan 8.290 nan 0.000 0.482 170 G N -0.569 108.169 108.800 -0.104 0.000 3.110 170 G HA2 -0.108 3.851 3.960 -0.003 0.000 0.205 170 G HA3 -0.108 3.851 3.960 -0.003 0.000 0.205 170 G C 0.525 175.373 174.900 -0.086 0.000 1.019 170 G CA 0.458 45.525 45.100 -0.055 0.000 0.826 170 G HN 0.796 nan 8.290 nan 0.000 0.481 171 R N -1.863 118.550 120.500 -0.144 0.000 3.491 171 R HA -0.317 4.021 4.340 -0.003 0.000 0.157 171 R C 0.603 176.802 176.300 -0.169 0.000 0.742 171 R CA 2.485 58.433 56.100 -0.254 0.000 1.221 171 R CB -1.551 28.530 30.300 -0.365 0.000 0.800 171 R HN 0.658 nan 8.270 nan 0.000 0.628 172 Y N -0.494 119.848 120.300 0.071 0.000 2.660 172 Y HA 0.470 5.019 4.550 -0.001 0.000 0.254 172 Y C 0.087 175.997 175.900 0.017 0.000 1.176 172 Y CA -0.395 57.733 58.100 0.047 0.000 1.195 172 Y CB 0.800 39.281 38.460 0.034 0.000 1.190 172 Y HN 0.332 nan 8.280 nan 0.000 0.535 173 C N 0.034 119.395 119.300 0.101 0.000 2.441 173 C HA 0.724 5.183 4.460 -0.003 0.000 0.318 173 C C 1.643 176.655 174.990 0.038 0.000 1.222 173 C CA -0.223 58.825 59.018 0.050 0.000 1.474 173 C CB 0.567 28.316 27.740 0.016 0.000 2.125 173 C HN 0.697 nan 8.230 nan 0.000 0.479 174 G N 2.718 111.535 108.800 0.029 0.000 2.880 174 G HA2 0.009 3.968 3.960 -0.003 0.000 0.209 174 G HA3 0.009 3.968 3.960 -0.003 0.000 0.209 174 G C 0.838 175.783 174.900 0.076 0.000 1.157 174 G CA 0.443 45.564 45.100 0.035 0.000 0.779 174 G HN 0.809 nan 8.290 nan 0.000 0.539 175 D N 0.830 121.280 120.400 0.083 0.000 2.126 175 D HA -0.165 4.474 4.640 -0.003 0.000 0.190 175 D C 2.341 178.861 176.300 0.366 0.000 1.001 175 D CA 0.614 54.743 54.000 0.214 0.000 0.841 175 D CB -0.335 40.479 40.800 0.024 0.000 0.949 175 D HN 0.181 nan 8.370 nan 0.000 0.446 176 L N 0.757 122.184 121.223 0.341 0.000 1.971 176 L HA -0.206 4.132 4.340 -0.003 0.000 0.215 176 L C 2.426 179.341 176.870 0.074 0.000 1.072 176 L CA 1.937 56.896 54.840 0.198 0.000 0.758 176 L CB -1.193 40.918 42.059 0.087 0.000 0.889 176 L HN 0.059 nan 8.230 nan 0.000 0.433 177 T N -0.502 114.084 114.554 0.054 0.000 2.720 177 T HA -0.227 4.121 4.350 -0.003 0.000 0.268 177 T C 1.771 176.495 174.700 0.039 0.000 1.037 177 T CA 1.742 63.852 62.100 0.016 0.000 1.144 177 T CB -0.431 68.432 68.868 -0.008 0.000 0.864 177 T HN 0.236 nan 8.240 nan 0.000 0.444 178 L N 1.268 122.549 121.223 0.097 0.000 2.005 178 L HA 0.148 4.487 4.340 -0.003 0.000 0.207 178 L C 2.646 179.587 176.870 0.118 0.000 1.072 178 L CA 1.943 56.864 54.840 0.135 0.000 0.744 178 L CB -1.109 41.072 42.059 0.204 0.000 0.895 178 L HN 0.216 nan 8.230 nan 0.000 0.433 179 A N -0.478 122.425 122.820 0.138 0.000 1.933 179 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 179 A C 2.438 179.980 177.584 -0.071 0.000 1.175 179 A CA 1.862 53.873 52.037 -0.042 0.000 0.628 179 A CB -1.190 17.793 19.000 -0.030 0.000 0.814 179 A HN 0.586 nan 8.150 nan 0.000 0.444 180 A N -0.127 122.664 122.820 -0.049 0.000 1.902 180 A HA 0.147 4.465 4.320 -0.003 0.000 0.217 180 A C 2.506 180.070 177.584 -0.033 0.000 1.181 180 A CA 2.113 54.111 52.037 -0.064 0.000 0.623 180 A CB -1.014 17.945 19.000 -0.069 0.000 0.818 180 A HN 1.079 nan 8.150 nan 0.000 0.443 181 A N -0.106 122.711 122.820 -0.005 0.000 1.933 181 A HA -0.063 4.255 4.320 -0.003 0.000 0.218 181 A C 2.106 179.712 177.584 0.036 0.000 1.175 181 A CA 1.524 53.575 52.037 0.024 0.000 0.628 181 A CB -0.578 18.448 19.000 0.043 0.000 0.814 181 A HN 0.522 nan 8.150 nan 0.000 0.444 182 I N -0.471 120.103 120.570 0.007 0.000 2.286 182 I HA -0.200 3.968 4.170 -0.003 0.000 0.245 182 I C 2.894 178.997 176.117 -0.022 0.000 1.104 182 I CA 1.014 62.309 61.300 -0.010 0.000 1.397 182 I CB -0.381 37.580 38.000 -0.065 0.000 1.072 182 I HN 0.327 nan 8.210 nan 0.000 0.417 183 A N 0.762 123.554 122.820 -0.048 0.000 2.015 183 A HA -0.035 4.283 4.320 -0.003 0.000 0.219 183 A C 2.243 179.814 177.584 -0.023 0.000 1.163 183 A CA 1.682 53.691 52.037 -0.047 0.000 0.646 183 A CB -0.998 17.959 19.000 -0.072 0.000 0.806 183 A HN 0.477 nan 8.150 nan 0.000 0.448 184 G N -1.781 107.011 108.800 -0.013 0.000 3.088 184 G HA2 0.379 4.337 3.960 -0.003 0.000 0.217 184 G HA3 0.379 4.337 3.960 -0.003 0.000 0.217 184 G C 1.022 175.940 174.900 0.030 0.000 1.159 184 G CA 0.506 45.604 45.100 -0.003 0.000 0.760 184 G HN 1.529 nan 8.290 nan 0.000 0.550 185 G N -0.487 108.343 108.800 0.049 0.000 2.314 185 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.292 185 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.292 185 G C 0.429 175.402 174.900 0.121 0.000 1.059 185 G CA -0.004 45.152 45.100 0.093 0.000 0.982 185 G HN 0.497 nan 8.290 nan 0.000 0.505 186 C N -0.330 119.035 119.300 0.109 0.000 2.676 186 C HA 0.338 4.796 4.460 -0.003 0.000 0.416 186 C C 1.937 176.978 174.990 0.085 0.000 1.299 186 C CA -0.100 58.971 59.018 0.087 0.000 2.048 186 C CB 1.003 28.780 27.740 0.061 0.000 2.713 186 C HN 0.691 nan 8.230 nan 0.000 0.624 187 E N 0.217 120.406 120.200 -0.019 0.000 2.152 187 E HA 0.142 4.490 4.350 -0.003 0.000 0.192 187 E C -0.100 176.210 176.600 -0.483 0.000 0.983 187 E CA 0.925 57.188 56.400 -0.229 0.000 0.818 187 E CB 0.087 29.737 29.700 -0.084 0.000 0.758 187 E HN 0.642 nan 8.360 nan 0.000 0.467 188 F N -1.385 118.374 119.950 -0.318 0.000 2.665 188 F HA 0.416 4.941 4.527 -0.003 0.000 0.308 188 F C -1.623 174.188 175.800 0.017 0.000 1.112 188 F CA -1.108 56.790 58.000 -0.170 0.000 0.972 188 F CB 1.504 40.435 39.000 -0.113 0.000 1.295 188 F HN -0.329 nan 8.300 nan 0.000 0.440 189 V N 5.878 125.541 119.914 -0.417 0.000 2.588 189 V HA 0.769 4.888 4.120 -0.003 0.000 0.304 189 V C -1.851 174.006 176.094 -0.395 0.000 1.042 189 V CA -0.477 61.670 62.300 -0.255 0.000 0.877 189 V CB 1.990 33.750 31.823 -0.105 0.000 0.996 189 V HN 0.563 nan 8.190 nan 0.000 0.425 190 V N 7.414 127.202 119.914 -0.211 0.000 2.378 190 V HA 0.643 4.762 4.120 -0.003 0.000 0.288 190 V C -0.164 175.839 176.094 -0.153 0.000 1.016 190 V CA -0.292 61.881 62.300 -0.212 0.000 0.840 190 V CB 1.534 33.138 31.823 -0.365 0.000 0.994 190 V HN 0.900 nan 8.190 nan 0.000 0.431 191 V N 3.440 123.301 119.914 -0.088 0.000 3.074 191 V HA 0.676 4.794 4.120 -0.003 0.000 0.314 191 V C -1.962 174.133 176.094 0.002 0.000 1.117 191 V CA -1.906 60.371 62.300 -0.038 0.000 1.014 191 V CB 2.195 34.009 31.823 -0.015 0.000 1.057 191 V HN 0.510 nan 8.190 nan 0.000 0.438 192 P HA 0.039 nan 4.420 nan 0.000 0.233 192 P C 0.669 178.003 177.300 0.056 0.000 1.167 192 P CA 0.886 64.020 63.100 0.058 0.000 0.770 192 P CB 0.440 32.195 31.700 0.092 0.000 0.837 193 E N -0.607 119.623 120.200 0.050 0.000 2.435 193 E HA 0.072 4.421 4.350 -0.003 0.000 0.195 193 E C 0.560 177.205 176.600 0.074 0.000 1.029 193 E CA 0.284 56.717 56.400 0.056 0.000 0.865 193 E CB -0.072 29.662 29.700 0.057 0.000 0.833 193 E HN 0.113 nan 8.360 nan 0.000 0.510 194 V N 0.789 120.748 119.914 0.076 0.000 2.769 194 V HA 0.202 4.321 4.120 -0.003 0.000 0.312 194 V C -0.228 175.936 176.094 0.117 0.000 1.061 194 V CA -1.253 61.103 62.300 0.094 0.000 0.931 194 V CB 2.123 34.002 31.823 0.093 0.000 1.010 194 V HN -0.044 nan 8.190 nan 0.000 0.433 195 E N 2.263 122.535 120.200 0.119 0.000 2.415 195 E HA 0.092 4.440 4.350 -0.003 0.000 0.263 195 E C -0.934 175.804 176.600 0.230 0.000 0.995 195 E CA 0.172 56.655 56.400 0.138 0.000 0.915 195 E CB 0.471 30.227 29.700 0.094 0.000 0.951 195 E HN 0.491 nan 8.360 nan 0.000 0.449 196 F N 4.331 124.322 119.950 0.068 0.000 2.391 196 F HA 0.294 4.821 4.527 -0.001 0.000 0.359 196 F C -0.371 175.483 175.800 0.088 0.000 1.122 196 F CA -0.682 57.375 58.000 0.096 0.000 1.120 196 F CB 1.000 40.049 39.000 0.082 0.000 1.142 196 F HN 0.362 nan 8.300 nan 0.000 0.483 197 S N 7.137 122.800 115.700 -0.061 0.000 2.505 197 S HA 0.294 4.762 4.470 -0.003 0.000 0.280 197 S C 1.179 175.626 174.600 -0.256 0.000 1.197 197 S CA -0.757 57.328 58.200 -0.191 0.000 1.138 197 S CB 0.320 63.544 63.200 0.040 0.000 1.010 197 S HN 0.951 nan 8.310 nan 0.000 0.480 198 R N 2.158 122.337 120.500 -0.536 0.000 2.174 198 R HA -0.192 4.146 4.340 -0.003 0.000 0.253 198 R C 1.902 178.205 176.300 0.005 0.000 1.165 198 R CA 1.869 57.806 56.100 -0.272 0.000 0.984 198 R CB -0.193 29.885 30.300 -0.371 0.000 0.873 198 R HN 0.745 nan 8.270 nan 0.000 0.456 199 E N 0.804 120.985 120.200 -0.031 0.000 2.017 199 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 199 E C 1.316 177.897 176.600 -0.032 0.000 0.997 199 E CA 1.611 58.014 56.400 0.003 0.000 0.804 199 E CB 0.059 29.756 29.700 -0.005 0.000 0.757 199 E HN 0.235 nan 8.360 nan 0.000 0.448 200 D N 0.740 121.121 120.400 -0.032 0.000 2.158 200 D HA -0.193 4.445 4.640 -0.003 0.000 0.197 200 D C 1.978 178.063 176.300 -0.357 0.000 0.995 200 D CA 0.707 54.667 54.000 -0.067 0.000 0.846 200 D CB -0.400 40.470 40.800 0.116 0.000 0.941 200 D HN 0.179 nan 8.370 nan 0.000 0.456 201 L N 0.571 121.527 121.223 -0.444 0.000 1.994 201 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 201 L C 2.150 178.809 176.870 -0.352 0.000 1.071 201 L CA 1.493 55.910 54.840 -0.704 0.000 0.745 201 L CB -0.634 41.317 42.059 -0.179 0.000 0.892 201 L HN -0.080 nan 8.230 nan 0.000 0.431 202 V N 0.578 120.412 119.914 -0.134 0.000 2.343 202 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 202 V C 2.462 178.482 176.094 -0.122 0.000 1.051 202 V CA 1.899 64.140 62.300 -0.099 0.000 1.036 202 V CB -1.069 30.716 31.823 -0.063 0.000 0.654 202 V HN 0.520 nan 8.190 nan 0.000 0.451 203 N N 0.093 118.723 118.700 -0.116 0.000 2.120 203 N HA -0.181 4.558 4.740 -0.003 0.000 0.188 203 N C 1.943 177.394 175.510 -0.098 0.000 1.024 203 N CA 1.529 54.528 53.050 -0.086 0.000 0.852 203 N CB -0.274 38.183 38.487 -0.051 0.000 1.003 203 N HN 0.530 nan 8.380 nan 0.000 0.424 204 E N 1.268 121.365 120.200 -0.172 0.000 2.051 204 E HA -0.002 4.346 4.350 -0.003 0.000 0.192 204 E C 2.043 178.569 176.600 -0.123 0.000 0.991 204 E CA 0.774 57.088 56.400 -0.144 0.000 0.799 204 E CB -0.367 29.198 29.700 -0.226 0.000 0.748 204 E HN 0.319 nan 8.360 nan 0.000 0.449 205 I N 0.381 120.858 120.570 -0.155 0.000 2.163 205 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 205 I C 2.321 178.398 176.117 -0.067 0.000 1.085 205 I CA 1.438 62.678 61.300 -0.100 0.000 1.347 205 I CB -0.241 37.701 38.000 -0.096 0.000 1.044 205 I HN 0.101 nan 8.210 nan 0.000 0.408 206 K N 0.727 121.084 120.400 -0.071 0.000 2.063 206 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 206 K C 2.266 178.844 176.600 -0.036 0.000 1.048 206 K CA 1.539 57.794 56.287 -0.053 0.000 0.928 206 K CB -0.316 32.150 32.500 -0.057 0.000 0.713 206 K HN 0.327 nan 8.250 nan 0.000 0.442 207 A N 1.291 124.092 122.820 -0.032 0.000 1.873 207 A HA -0.166 4.153 4.320 -0.003 0.000 0.218 207 A C 2.451 180.031 177.584 -0.008 0.000 1.193 207 A CA 2.176 54.206 52.037 -0.011 0.000 0.629 207 A CB -1.512 17.490 19.000 0.004 0.000 0.826 207 A HN 0.452 nan 8.150 nan 0.000 0.447 208 G N 0.058 108.848 108.800 -0.016 0.000 2.476 208 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 208 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 208 G C 1.499 176.390 174.900 -0.015 0.000 1.164 208 G CA 1.281 46.373 45.100 -0.013 0.000 0.768 208 G HN 0.534 nan 8.290 nan 0.000 0.560 209 I N 1.276 121.834 120.570 -0.020 0.000 2.394 209 I HA -0.112 4.056 4.170 -0.003 0.000 0.251 209 I C 3.258 179.365 176.117 -0.017 0.000 1.136 209 I CA 0.775 62.063 61.300 -0.020 0.000 1.425 209 I CB -0.298 37.688 38.000 -0.024 0.000 1.079 209 I HN 0.245 nan 8.210 nan 0.000 0.425 210 A N 1.330 124.141 122.820 -0.015 0.000 1.902 210 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 210 A C 2.212 179.791 177.584 -0.007 0.000 1.181 210 A CA 1.494 53.525 52.037 -0.011 0.000 0.623 210 A CB -0.418 18.578 19.000 -0.008 0.000 0.818 210 A HN 0.346 nan 8.150 nan 0.000 0.443 211 K N -1.195 119.202 120.400 -0.005 0.000 2.525 211 K HA 0.167 4.485 4.320 -0.003 0.000 0.192 211 K C 0.916 177.510 176.600 -0.010 0.000 1.029 211 K CA 0.479 56.764 56.287 -0.002 0.000 1.029 211 K CB -0.191 32.313 32.500 0.006 0.000 0.814 211 K HN 0.728 nan 8.250 nan 0.000 0.503 212 G N 2.291 111.081 108.800 -0.016 0.000 2.137 212 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.237 212 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.237 212 G C -0.376 174.502 174.900 -0.037 0.000 1.002 212 G CA -0.243 44.843 45.100 -0.023 0.000 0.702 212 G HN 0.243 nan 8.290 nan 0.000 0.515 213 K N 0.238 120.614 120.400 -0.040 0.000 2.412 213 K HA 0.291 4.609 4.320 -0.003 0.000 0.281 213 K C 1.471 178.029 176.600 -0.070 0.000 1.027 213 K CA 0.165 56.411 56.287 -0.069 0.000 0.989 213 K CB 0.912 33.379 32.500 -0.054 0.000 0.935 213 K HN 0.071 nan 8.250 nan 0.000 0.475 214 K N 1.747 122.076 120.400 -0.119 0.000 2.167 214 K HA -0.034 4.284 4.320 -0.003 0.000 0.203 214 K C 0.883 177.476 176.600 -0.011 0.000 1.052 214 K CA 1.214 57.455 56.287 -0.075 0.000 0.956 214 K CB -0.320 32.129 32.500 -0.084 0.000 0.735 214 K HN 0.779 nan 8.250 nan 0.000 0.451 215 H N -3.015 116.059 119.070 0.006 0.000 2.869 215 H HA 0.801 5.355 4.556 -0.002 0.000 0.342 215 H C -1.246 174.083 175.328 0.002 0.000 1.250 215 H CA -1.038 55.016 56.048 0.010 0.000 1.217 215 H CB 2.067 31.839 29.762 0.016 0.000 1.917 215 H HN 0.061 nan 8.280 nan 0.000 0.586 216 A N 1.873 124.862 122.820 0.282 0.000 2.480 216 A HA 0.423 4.741 4.320 -0.003 0.000 0.289 216 A C -1.507 176.112 177.584 0.059 0.000 1.044 216 A CA -0.735 51.400 52.037 0.164 0.000 0.761 216 A CB 1.117 20.160 19.000 0.072 0.000 1.289 216 A HN 0.493 nan 8.150 nan 0.000 0.401 217 I N 3.230 123.817 120.570 0.028 0.000 2.339 217 I HA 0.411 4.580 4.170 -0.003 0.000 0.290 217 I C -0.388 175.739 176.117 0.016 0.000 0.994 217 I CA -0.678 60.603 61.300 -0.030 0.000 1.191 217 I CB 1.214 39.155 38.000 -0.097 0.000 1.343 217 I HN 0.306 nan 8.210 nan 0.000 0.458 218 V N 5.488 125.419 119.914 0.029 0.000 2.384 218 V HA 0.622 4.740 4.120 -0.003 0.000 0.287 218 V C 0.491 176.601 176.094 0.026 0.000 1.020 218 V CA -0.728 61.612 62.300 0.067 0.000 0.850 218 V CB 1.478 33.369 31.823 0.114 0.000 0.987 218 V HN 0.847 nan 8.190 nan 0.000 0.436 219 A N 6.492 129.320 122.820 0.014 0.000 2.249 219 A HA 0.821 5.140 4.320 -0.003 0.000 0.314 219 A C -0.642 176.915 177.584 -0.044 0.000 1.290 219 A CA -0.346 51.680 52.037 -0.019 0.000 0.893 219 A CB 0.388 19.378 19.000 -0.018 0.000 1.165 219 A HN 0.880 nan 8.150 nan 0.000 0.530 220 I N 2.330 122.861 120.570 -0.064 0.000 2.545 220 I HA 0.400 4.568 4.170 -0.003 0.000 0.292 220 I C 0.001 176.057 176.117 -0.102 0.000 1.040 220 I CA -0.312 60.923 61.300 -0.108 0.000 1.068 220 I CB 2.235 40.148 38.000 -0.144 0.000 1.251 220 I HN 0.616 nan 8.210 nan 0.000 0.424 221 T N 5.923 120.414 114.554 -0.104 0.000 2.918 221 T HA 0.117 4.466 4.350 -0.003 0.000 0.302 221 T C -0.125 174.509 174.700 -0.110 0.000 1.045 221 T CA -0.407 61.642 62.100 -0.087 0.000 1.114 221 T CB 0.443 69.285 68.868 -0.045 0.000 0.965 221 T HN 0.651 nan 8.240 nan 0.000 0.540 222 E N 1.946 122.047 120.200 -0.164 0.000 2.404 222 E HA 0.035 4.384 4.350 -0.003 0.000 0.261 222 E C -0.423 176.044 176.600 -0.221 0.000 1.074 222 E CA -0.775 55.458 56.400 -0.277 0.000 0.917 222 E CB 0.150 29.542 29.700 -0.513 0.000 0.965 222 E HN 0.750 nan 8.360 nan 0.000 0.433 223 H N 0.666 119.743 119.070 0.011 0.000 2.886 223 H HA -0.150 4.405 4.556 -0.002 0.000 0.294 223 H C 0.096 175.458 175.328 0.057 0.000 1.246 223 H CA 1.318 57.395 56.048 0.050 0.000 1.142 223 H CB -1.926 27.897 29.762 0.101 0.000 1.358 223 H HN 0.709 nan 8.280 nan 0.000 0.406 224 M N -1.306 118.354 119.600 0.099 0.000 2.538 224 M HA 0.203 4.681 4.480 -0.003 0.000 0.259 224 M C 1.126 177.481 176.300 0.092 0.000 1.217 224 M CA 1.151 56.492 55.300 0.069 0.000 1.131 224 M CB 1.116 33.689 32.600 -0.045 0.000 1.382 224 M HN 0.495 nan 8.290 nan 0.000 0.520 225 C N -2.667 116.675 119.300 0.070 0.000 3.241 225 C HA 0.434 4.893 4.460 -0.003 0.000 0.354 225 C C -1.595 173.432 174.990 0.061 0.000 1.462 225 C CA -1.369 57.702 59.018 0.088 0.000 1.169 225 C CB 0.838 28.662 27.740 0.139 0.000 1.618 225 C HN 0.300 nan 8.230 nan 0.000 0.429 226 D N 0.993 121.431 120.400 0.062 0.000 2.443 226 D HA 0.412 5.050 4.640 -0.003 0.000 0.221 226 D C 1.452 177.785 176.300 0.055 0.000 1.097 226 D CA 0.207 54.238 54.000 0.051 0.000 0.865 226 D CB 1.541 42.369 40.800 0.046 0.000 1.034 226 D HN 1.124 nan 8.370 nan 0.000 0.511 227 V N 1.679 121.617 119.914 0.040 0.000 2.546 227 V HA -0.194 3.925 4.120 -0.003 0.000 0.254 227 V C 1.459 177.591 176.094 0.063 0.000 1.076 227 V CA 1.533 63.859 62.300 0.043 0.000 1.087 227 V CB -0.265 31.568 31.823 0.016 0.000 0.674 227 V HN 0.340 nan 8.190 nan 0.000 0.470 228 D N -0.020 120.413 120.400 0.056 0.000 2.117 228 D HA -0.128 4.511 4.640 -0.003 0.000 0.198 228 D C 2.266 178.622 176.300 0.094 0.000 0.982 228 D CA 1.521 55.558 54.000 0.062 0.000 0.828 228 D CB -0.136 40.686 40.800 0.037 0.000 0.967 228 D HN 0.618 nan 8.370 nan 0.000 0.464 229 E N 0.647 120.898 120.200 0.086 0.000 2.046 229 E HA -0.129 4.219 4.350 -0.003 0.000 0.190 229 E C 2.191 178.905 176.600 0.189 0.000 0.982 229 E CA 0.272 56.737 56.400 0.110 0.000 0.800 229 E CB -0.189 29.551 29.700 0.067 0.000 0.756 229 E HN 0.153 nan 8.360 nan 0.000 0.449 230 L N 1.018 122.334 121.223 0.156 0.000 2.131 230 L HA -0.073 4.265 4.340 -0.003 0.000 0.210 230 L C 2.210 179.235 176.870 0.259 0.000 1.092 230 L CA 2.086 57.046 54.840 0.201 0.000 0.759 230 L CB -0.846 41.311 42.059 0.164 0.000 0.903 230 L HN 0.103 nan 8.230 nan 0.000 0.435 231 A N -1.381 121.555 122.820 0.194 0.000 1.873 231 A HA -0.251 4.067 4.320 -0.003 0.000 0.215 231 A C 2.415 180.105 177.584 0.176 0.000 1.186 231 A CA 1.520 53.651 52.037 0.158 0.000 0.616 231 A CB -1.082 17.984 19.000 0.111 0.000 0.823 231 A HN 0.702 nan 8.150 nan 0.000 0.442 232 H N -1.391 117.745 119.070 0.110 0.000 2.321 232 H HA -0.193 4.361 4.556 -0.003 0.000 0.300 232 H C 2.008 177.408 175.328 0.119 0.000 1.087 232 H CA 2.151 58.254 56.048 0.093 0.000 1.319 232 H CB -0.472 29.342 29.762 0.088 0.000 1.379 232 H HN 0.487 nan 8.280 nan 0.000 0.501 233 F N 1.314 121.312 119.950 0.079 0.000 2.126 233 F HA -0.197 4.328 4.527 -0.004 0.000 0.299 233 F C 2.412 178.189 175.800 -0.038 0.000 1.096 233 F CA 1.647 59.655 58.000 0.014 0.000 1.255 233 F CB -0.514 38.531 39.000 0.075 0.000 0.997 233 F HN 0.095 nan 8.300 nan 0.000 0.479 234 I N 0.304 120.899 120.570 0.041 0.000 2.252 234 I HA -0.249 3.920 4.170 -0.003 0.000 0.245 234 I C 2.445 178.470 176.117 -0.154 0.000 1.102 234 I CA 1.717 62.966 61.300 -0.085 0.000 1.385 234 I CB -0.668 37.376 38.000 0.074 0.000 1.064 234 I HN 0.242 nan 8.210 nan 0.000 0.414 235 E N 1.713 121.846 120.200 -0.111 0.000 2.085 235 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 235 E C 2.416 178.904 176.600 -0.187 0.000 0.994 235 E CA 2.348 58.674 56.400 -0.124 0.000 0.801 235 E CB -0.017 29.627 29.700 -0.094 0.000 0.743 235 E HN 0.394 nan 8.360 nan 0.000 0.453 236 K N 1.020 121.253 120.400 -0.279 0.000 2.001 236 K HA -0.116 4.203 4.320 -0.003 0.000 0.208 236 K C 1.909 178.358 176.600 -0.252 0.000 1.048 236 K CA 1.608 57.729 56.287 -0.276 0.000 0.932 236 K CB -0.857 31.451 32.500 -0.319 0.000 0.715 236 K HN 0.144 nan 8.250 nan 0.000 0.437 237 E N 0.292 120.281 120.200 -0.351 0.000 2.409 237 E HA -0.074 4.274 4.350 -0.003 0.000 0.198 237 E C 1.717 178.186 176.600 -0.219 0.000 1.024 237 E CA 1.711 57.912 56.400 -0.333 0.000 0.861 237 E CB 0.208 29.578 29.700 -0.549 0.000 0.788 237 E HN 0.848 nan 8.360 nan 0.000 0.521 238 T N -5.303 109.144 114.554 -0.177 0.000 2.986 238 T HA 0.331 4.679 4.350 -0.003 0.000 0.264 238 T C 1.511 176.159 174.700 -0.087 0.000 0.964 238 T CA 0.594 62.623 62.100 -0.118 0.000 0.895 238 T CB 0.734 69.543 68.868 -0.099 0.000 1.163 238 T HN 0.132 nan 8.240 nan 0.000 0.517 239 G N 1.894 110.639 108.800 -0.093 0.000 2.189 239 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.267 239 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.267 239 G C 0.092 174.963 174.900 -0.047 0.000 0.975 239 G CA 0.153 45.213 45.100 -0.067 0.000 0.644 239 G HN 0.709 nan 8.290 nan 0.000 0.537 240 R N 1.171 121.643 120.500 -0.047 0.000 2.393 240 R HA 0.399 4.737 4.340 -0.003 0.000 0.310 240 R C 0.571 176.859 176.300 -0.019 0.000 0.968 240 R CA -0.490 55.596 56.100 -0.023 0.000 0.867 240 R CB 0.766 31.058 30.300 -0.015 0.000 1.124 240 R HN 0.658 nan 8.270 nan 0.000 0.450 241 E N 2.113 122.310 120.200 -0.006 0.000 2.415 241 E HA 0.034 4.382 4.350 -0.003 0.000 0.263 241 E C -0.772 175.829 176.600 0.003 0.000 0.995 241 E CA 0.220 56.617 56.400 -0.005 0.000 0.915 241 E CB 0.608 30.304 29.700 -0.005 0.000 0.951 241 E HN 0.276 nan 8.360 nan 0.000 0.449 242 T N 3.399 117.956 114.554 0.005 0.000 2.885 242 T HA 0.523 4.871 4.350 -0.003 0.000 0.285 242 T C -0.326 174.385 174.700 0.018 0.000 1.019 242 T CA -1.028 61.082 62.100 0.017 0.000 1.010 242 T CB 1.248 70.133 68.868 0.029 0.000 1.022 242 T HN 0.313 nan 8.240 nan 0.000 0.466 243 R N 0.932 121.442 120.500 0.016 0.000 2.604 243 R HA 0.727 5.065 4.340 -0.003 0.000 0.281 243 R C -1.240 175.068 176.300 0.014 0.000 1.020 243 R CA -0.746 55.359 56.100 0.010 0.000 0.899 243 R CB 2.136 32.430 30.300 -0.009 0.000 1.205 243 R HN 0.756 nan 8.270 nan 0.000 0.450 244 A N 1.692 124.523 122.820 0.017 0.000 2.304 244 A HA 0.700 5.018 4.320 -0.003 0.000 0.323 244 A C -0.536 177.050 177.584 0.003 0.000 1.195 244 A CA -0.421 51.625 52.037 0.015 0.000 0.826 244 A CB 1.084 20.100 19.000 0.028 0.000 1.184 244 A HN 0.527 nan 8.150 nan 0.000 0.496 245 T N 1.822 116.372 114.554 -0.006 0.000 2.812 245 T HA 0.476 4.824 4.350 -0.003 0.000 0.282 245 T C -0.691 173.997 174.700 -0.019 0.000 0.990 245 T CA -0.323 61.770 62.100 -0.013 0.000 0.960 245 T CB 1.368 70.224 68.868 -0.019 0.000 0.948 245 T HN 0.398 nan 8.240 nan 0.000 0.438 246 V N 5.479 125.383 119.914 -0.017 0.000 2.294 246 V HA 0.217 4.335 4.120 -0.003 0.000 0.272 246 V C 1.480 177.558 176.094 -0.026 0.000 1.027 246 V CA -0.360 61.925 62.300 -0.025 0.000 0.823 246 V CB 0.443 32.256 31.823 -0.017 0.000 1.030 246 V HN 0.877 nan 8.190 nan 0.000 0.457 247 L N 3.787 124.986 121.223 -0.040 0.000 2.013 247 L HA -0.023 4.315 4.340 -0.003 0.000 0.212 247 L C 1.821 178.671 176.870 -0.034 0.000 1.073 247 L CA 1.777 56.593 54.840 -0.040 0.000 0.753 247 L CB -0.743 41.282 42.059 -0.056 0.000 0.890 247 L HN 0.921 nan 8.230 nan 0.000 0.432 248 G N -0.840 107.926 108.800 -0.057 0.000 2.552 248 G HA2 -0.384 3.575 3.960 -0.003 0.000 0.265 248 G HA3 -0.384 3.575 3.960 -0.003 0.000 0.265 248 G C 0.261 175.091 174.900 -0.117 0.000 1.234 248 G CA 0.683 45.751 45.100 -0.054 0.000 0.944 248 G HN 0.442 nan 8.290 nan 0.000 0.568 249 H N 0.802 119.858 119.070 -0.023 0.000 2.560 249 H HA 0.079 4.632 4.556 -0.005 0.000 0.283 249 H C 2.585 177.903 175.328 -0.017 0.000 1.028 249 H CA 1.536 57.574 56.048 -0.018 0.000 1.221 249 H CB -0.323 29.433 29.762 -0.010 0.000 1.363 249 H HN 0.593 nan 8.280 nan 0.000 0.594 250 I N -1.448 119.150 120.570 0.047 0.000 2.394 250 I HA -0.230 3.938 4.170 -0.003 0.000 0.251 250 I C 1.629 177.740 176.117 -0.010 0.000 1.136 250 I CA 1.336 62.648 61.300 0.020 0.000 1.425 250 I CB -0.298 37.707 38.000 0.007 0.000 1.079 250 I HN 0.126 nan 8.210 nan 0.000 0.425 251 Q N 0.796 120.570 119.800 -0.044 0.000 2.234 251 Q HA -0.097 4.241 4.340 -0.003 0.000 0.206 251 Q C 2.071 178.040 176.000 -0.051 0.000 0.980 251 Q CA 1.093 56.856 55.803 -0.066 0.000 0.869 251 Q CB -0.190 28.487 28.738 -0.102 0.000 0.912 251 Q HN 0.509 nan 8.270 nan 0.000 0.436 252 R N -0.044 120.436 120.500 -0.034 0.000 2.240 252 R HA 0.106 4.444 4.340 -0.003 0.000 0.203 252 R C 0.842 177.156 176.300 0.022 0.000 1.011 252 R CA 0.606 56.704 56.100 -0.003 0.000 1.007 252 R CB 0.141 30.459 30.300 0.031 0.000 0.911 252 R HN 0.159 nan 8.270 nan 0.000 0.468 253 G N -0.901 107.914 108.800 0.024 0.000 2.601 253 G HA2 0.548 4.507 3.960 -0.003 0.000 0.317 253 G HA3 0.548 4.507 3.960 -0.003 0.000 0.317 253 G C -0.391 174.520 174.900 0.018 0.000 1.246 253 G CA 0.057 45.174 45.100 0.027 0.000 1.012 253 G HN 0.327 nan 8.290 nan 0.000 0.494 254 G N -1.458 107.355 108.800 0.021 0.000 2.663 254 G HA2 0.276 4.234 3.960 -0.003 0.000 0.686 254 G HA3 0.276 4.234 3.960 -0.003 0.000 0.686 254 G C 0.121 175.034 174.900 0.022 0.000 1.288 254 G CA 0.149 45.259 45.100 0.017 0.000 0.836 254 G HN 1.725 nan 8.290 nan 0.000 0.584 255 S N 1.905 117.616 115.700 0.019 0.000 2.498 255 S HA 0.501 4.969 4.470 -0.003 0.000 0.281 255 S C -1.138 173.478 174.600 0.026 0.000 1.265 255 S CA -0.193 58.020 58.200 0.022 0.000 1.071 255 S CB 0.315 63.525 63.200 0.016 0.000 0.894 255 S HN 0.679 nan 8.310 nan 0.000 0.491 256 P HA 0.051 nan 4.420 nan 0.000 0.266 256 P C 0.196 177.521 177.300 0.042 0.000 1.195 256 P CA -0.331 62.798 63.100 0.048 0.000 0.768 256 P CB 0.211 31.946 31.700 0.058 0.000 0.838 257 V N 1.019 120.966 119.914 0.055 0.000 3.185 257 V HA 0.158 4.276 4.120 -0.003 0.000 0.305 257 V C -1.510 174.613 176.094 0.047 0.000 1.090 257 V CA -1.477 60.850 62.300 0.045 0.000 1.107 257 V CB -0.500 31.354 31.823 0.052 0.000 1.061 257 V HN 0.320 nan 8.190 nan 0.000 0.480 258 P HA -0.205 nan 4.420 nan 0.000 0.217 258 P C 1.519 178.815 177.300 -0.006 0.000 1.162 258 P CA 2.196 65.295 63.100 -0.002 0.000 0.901 258 P CB -0.188 31.500 31.700 -0.020 0.000 0.793 259 Y N 0.565 120.786 120.300 -0.131 0.000 2.114 259 Y HA -0.285 4.260 4.550 -0.008 0.000 0.282 259 Y C 2.088 177.958 175.900 -0.048 0.000 1.165 259 Y CA 1.919 59.914 58.100 -0.174 0.000 1.148 259 Y CB -0.750 37.454 38.460 -0.428 0.000 0.972 259 Y HN -0.077 nan 8.280 nan 0.000 0.504 260 D N -0.506 120.024 120.400 0.216 0.000 2.084 260 D HA -0.162 4.477 4.640 -0.003 0.000 0.194 260 D C 2.292 178.633 176.300 0.068 0.000 0.990 260 D CA 1.407 55.520 54.000 0.189 0.000 0.826 260 D CB -0.298 40.622 40.800 0.200 0.000 0.971 260 D HN 0.383 nan 8.370 nan 0.000 0.453 261 R N 0.316 120.839 120.500 0.038 0.000 2.113 261 R HA -0.135 4.203 4.340 -0.003 0.000 0.244 261 R C 2.547 178.833 176.300 -0.024 0.000 1.142 261 R CA 0.989 57.096 56.100 0.011 0.000 0.953 261 R CB -0.431 29.871 30.300 0.003 0.000 0.860 261 R HN 0.311 nan 8.270 nan 0.000 0.438 262 I N 0.371 120.893 120.570 -0.080 0.000 2.333 262 I HA -0.221 3.947 4.170 -0.003 0.000 0.246 262 I C 2.442 178.476 176.117 -0.140 0.000 1.106 262 I CA 0.585 61.810 61.300 -0.126 0.000 1.411 262 I CB -0.272 37.610 38.000 -0.197 0.000 1.082 262 I HN 0.103 nan 8.210 nan 0.000 0.420 263 L N 1.544 122.651 121.223 -0.194 0.000 2.017 263 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 263 L C 2.635 179.495 176.870 -0.017 0.000 1.073 263 L CA 2.179 56.937 54.840 -0.137 0.000 0.745 263 L CB -0.713 41.275 42.059 -0.118 0.000 0.894 263 L HN 0.181 nan 8.230 nan 0.000 0.432 264 A N -1.028 121.803 122.820 0.019 0.000 1.892 264 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 264 A C 2.361 179.968 177.584 0.037 0.000 1.188 264 A CA 2.352 54.418 52.037 0.050 0.000 0.631 264 A CB -1.167 17.869 19.000 0.060 0.000 0.822 264 A HN 0.591 nan 8.150 nan 0.000 0.447 265 S N -0.384 115.325 115.700 0.015 0.000 2.356 265 S HA -0.182 4.286 4.470 -0.003 0.000 0.223 265 S C 2.041 176.653 174.600 0.020 0.000 1.032 265 S CA 1.461 59.670 58.200 0.016 0.000 1.005 265 S CB -0.367 62.833 63.200 -0.001 0.000 0.867 265 S HN 0.604 nan 8.310 nan 0.000 0.449 266 R N 0.534 121.033 120.500 -0.002 0.000 2.096 266 R HA 0.060 4.398 4.340 -0.003 0.000 0.235 266 R C 2.364 178.692 176.300 0.046 0.000 1.127 266 R CA 1.342 57.441 56.100 -0.002 0.000 0.968 266 R CB -0.324 29.943 30.300 -0.056 0.000 0.861 266 R HN 0.429 nan 8.270 nan 0.000 0.440 267 M N -0.841 118.797 119.600 0.063 0.000 2.236 267 M HA -0.012 4.467 4.480 -0.003 0.000 0.266 267 M C 2.331 178.712 176.300 0.134 0.000 1.070 267 M CA 1.448 56.822 55.300 0.124 0.000 1.137 267 M CB -0.247 32.423 32.600 0.116 0.000 1.378 267 M HN 0.300 nan 8.290 nan 0.000 0.426 268 G N 0.409 109.264 108.800 0.091 0.000 2.433 268 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.216 268 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.216 268 G C 1.632 176.577 174.900 0.075 0.000 1.186 268 G CA 1.043 46.187 45.100 0.072 0.000 0.779 268 G HN 0.515 nan 8.290 nan 0.000 0.543 269 A N -0.367 122.503 122.820 0.082 0.000 1.940 269 A HA -0.067 4.251 4.320 -0.003 0.000 0.219 269 A C 2.267 179.924 177.584 0.121 0.000 1.176 269 A CA 1.797 53.884 52.037 0.083 0.000 0.631 269 A CB -0.667 18.377 19.000 0.073 0.000 0.814 269 A HN 0.442 nan 8.150 nan 0.000 0.446 270 Y N 0.551 120.850 120.300 -0.003 0.000 2.242 270 Y HA -0.052 4.497 4.550 -0.003 0.000 0.291 270 Y C 2.687 178.572 175.900 -0.025 0.000 1.137 270 Y CA 0.681 58.773 58.100 -0.012 0.000 1.181 270 Y CB -0.677 37.778 38.460 -0.008 0.000 0.989 270 Y HN 0.334 nan 8.280 nan 0.000 0.527 271 A N 0.487 123.308 122.820 0.001 0.000 1.859 271 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 271 A C 2.167 179.687 177.584 -0.107 0.000 1.198 271 A CA 2.158 54.148 52.037 -0.079 0.000 0.629 271 A CB -1.075 17.921 19.000 -0.007 0.000 0.830 271 A HN 0.404 nan 8.150 nan 0.000 0.446 272 I N 0.615 121.155 120.570 -0.050 0.000 2.194 272 I HA -0.227 3.942 4.170 -0.003 0.000 0.246 272 I C 1.886 177.962 176.117 -0.068 0.000 1.093 272 I CA 1.643 62.918 61.300 -0.042 0.000 1.355 272 I CB -1.630 36.365 38.000 -0.008 0.000 1.046 272 I HN 0.313 nan 8.210 nan 0.000 0.413 273 D N 0.674 121.020 120.400 -0.090 0.000 2.117 273 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 273 D C 2.480 178.690 176.300 -0.150 0.000 0.987 273 D CA 0.979 54.920 54.000 -0.099 0.000 0.829 273 D CB -0.181 40.581 40.800 -0.063 0.000 0.961 273 D HN 0.285 nan 8.370 nan 0.000 0.460 274 L N 0.369 121.420 121.223 -0.287 0.000 2.012 274 L HA -0.168 4.171 4.340 -0.003 0.000 0.210 274 L C 2.662 179.498 176.870 -0.057 0.000 1.073 274 L CA 0.709 55.403 54.840 -0.244 0.000 0.748 274 L CB -0.450 41.325 42.059 -0.474 0.000 0.891 274 L HN 0.058 nan 8.230 nan 0.000 0.431 275 L N -0.385 120.785 121.223 -0.088 0.000 2.012 275 L HA -0.262 4.076 4.340 -0.003 0.000 0.210 275 L C 2.459 179.291 176.870 -0.063 0.000 1.073 275 L CA 1.379 56.181 54.840 -0.063 0.000 0.748 275 L CB -0.495 41.531 42.059 -0.057 0.000 0.891 275 L HN 0.294 nan 8.230 nan 0.000 0.431 276 L N -0.553 120.636 121.223 -0.057 0.000 2.456 276 L HA -0.132 4.206 4.340 -0.003 0.000 0.224 276 L C 2.429 179.258 176.870 -0.068 0.000 1.148 276 L CA 0.578 55.386 54.840 -0.053 0.000 0.825 276 L CB -0.538 41.499 42.059 -0.037 0.000 0.937 276 L HN 0.250 nan 8.230 nan 0.000 0.450 277 A N -0.747 122.029 122.820 -0.074 0.000 2.147 277 A HA 0.357 4.675 4.320 -0.003 0.000 0.211 277 A C 1.727 179.119 177.584 -0.319 0.000 1.160 277 A CA 0.738 52.698 52.037 -0.129 0.000 0.781 277 A CB 0.048 19.061 19.000 0.022 0.000 0.842 277 A HN 0.445 nan 8.150 nan 0.000 0.475 278 G N -2.164 106.483 108.800 -0.255 0.000 2.144 278 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.218 278 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.218 278 G C -0.109 174.605 174.900 -0.310 0.000 0.988 278 G CA 0.097 45.030 45.100 -0.278 0.000 0.659 278 G HN 0.422 nan 8.290 nan 0.000 0.522 279 Y N 0.325 120.556 120.300 -0.116 0.000 2.307 279 Y HA 0.580 5.128 4.550 -0.003 0.000 0.324 279 Y C 1.092 176.925 175.900 -0.112 0.000 1.238 279 Y CA 0.330 58.362 58.100 -0.113 0.000 1.280 279 Y CB 1.748 40.106 38.460 -0.170 0.000 1.248 279 Y HN 0.435 nan 8.280 nan 0.000 0.508 280 G N -1.169 107.684 108.800 0.088 0.000 2.698 280 G HA2 0.443 4.402 3.960 -0.003 0.000 0.293 280 G HA3 0.443 4.402 3.960 -0.003 0.000 0.293 280 G C 0.028 174.949 174.900 0.035 0.000 1.437 280 G CA -0.461 44.648 45.100 0.015 0.000 0.852 280 G HN 1.120 nan 8.290 nan 0.000 0.499 281 G N -0.087 108.725 108.800 0.019 0.000 2.198 281 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.260 281 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.260 281 G C 0.359 175.272 174.900 0.022 0.000 1.025 281 G CA 0.702 45.816 45.100 0.025 0.000 0.769 281 G HN 0.667 nan 8.290 nan 0.000 0.507 282 R N -0.775 119.726 120.500 0.001 0.000 2.832 282 R HA 0.798 5.137 4.340 -0.003 0.000 0.271 282 R C 0.346 176.609 176.300 -0.062 0.000 0.996 282 R CA -0.281 55.820 56.100 0.002 0.000 0.977 282 R CB 0.986 31.284 30.300 -0.003 0.000 1.168 282 R HN 0.830 nan 8.270 nan 0.000 0.482 283 C N -1.386 117.892 119.300 -0.036 0.000 2.547 283 C HA 0.742 5.200 4.460 -0.003 0.000 0.313 283 C C 0.121 175.144 174.990 0.056 0.000 1.191 283 C CA -0.947 58.031 59.018 -0.067 0.000 1.474 283 C CB 1.049 28.666 27.740 -0.205 0.000 2.081 283 C HN 0.469 nan 8.230 nan 0.000 0.476 284 V N 3.072 123.049 119.914 0.104 0.000 2.567 284 V HA 0.881 4.999 4.120 -0.003 0.000 0.289 284 V C 0.919 177.113 176.094 0.167 0.000 1.049 284 V CA 0.959 63.354 62.300 0.158 0.000 0.969 284 V CB 1.337 33.288 31.823 0.214 0.000 0.995 284 V HN 1.397 nan 8.190 nan 0.000 0.471 285 G N 2.779 111.645 108.800 0.109 0.000 2.684 285 G HA2 0.652 4.610 3.960 -0.003 0.000 0.290 285 G HA3 0.652 4.610 3.960 -0.003 0.000 0.290 285 G C -1.695 173.251 174.900 0.078 0.000 1.425 285 G CA -0.582 44.591 45.100 0.122 0.000 0.822 285 G HN 0.668 nan 8.290 nan 0.000 0.482 286 I N 0.488 121.123 120.570 0.109 0.000 2.355 286 I HA 0.456 4.624 4.170 -0.003 0.000 0.288 286 I C -0.882 175.291 176.117 0.095 0.000 0.999 286 I CA -0.579 60.784 61.300 0.106 0.000 1.163 286 I CB 1.312 39.418 38.000 0.177 0.000 1.316 286 I HN 0.381 nan 8.210 nan 0.000 0.454 287 Q N 6.376 126.215 119.800 0.065 0.000 2.320 287 Q HA 0.353 4.691 4.340 -0.003 0.000 0.268 287 Q C -0.546 175.486 176.000 0.053 0.000 1.023 287 Q CA -0.546 55.290 55.803 0.055 0.000 0.744 287 Q CB 1.474 30.253 28.738 0.068 0.000 1.246 287 Q HN 0.755 nan 8.270 nan 0.000 0.462 288 N N 2.980 121.718 118.700 0.063 0.000 2.725 288 N HA -0.220 4.518 4.740 -0.003 0.000 0.251 288 N C -0.746 174.810 175.510 0.075 0.000 1.031 288 N CA 0.359 53.451 53.050 0.070 0.000 0.720 288 N CB -0.349 38.164 38.487 0.045 0.000 0.930 288 N HN 0.706 nan 8.380 nan 0.000 0.543 289 E N -2.926 117.338 120.200 0.106 0.000 3.801 289 E HA -0.210 4.138 4.350 -0.003 0.000 0.319 289 E C -0.557 176.063 176.600 0.034 0.000 0.784 289 E CA 1.262 57.715 56.400 0.089 0.000 1.183 289 E CB -0.934 28.808 29.700 0.071 0.000 1.601 289 E HN 0.687 nan 8.360 nan 0.000 0.441 290 Q N 0.123 119.934 119.800 0.020 0.000 2.312 290 Q HA 0.514 4.853 4.340 -0.003 0.000 0.263 290 Q C 0.595 176.555 176.000 -0.066 0.000 0.995 290 Q CA -0.650 55.135 55.803 -0.030 0.000 0.853 290 Q CB 1.738 30.461 28.738 -0.024 0.000 1.300 290 Q HN 0.149 nan 8.270 nan 0.000 0.448 291 L N 2.849 123.972 121.223 -0.166 0.000 2.361 291 L HA 0.293 4.631 4.340 -0.003 0.000 0.278 291 L C 0.042 176.769 176.870 -0.237 0.000 1.113 291 L CA -0.480 54.174 54.840 -0.311 0.000 0.849 291 L CB 0.522 42.197 42.059 -0.642 0.000 1.155 291 L HN 0.425 nan 8.230 nan 0.000 0.452 292 V N 0.698 120.553 119.914 -0.099 0.000 3.040 292 V HA 0.660 4.778 4.120 -0.003 0.000 0.312 292 V C -0.957 175.103 176.094 -0.055 0.000 1.115 292 V CA -0.900 61.358 62.300 -0.070 0.000 0.998 292 V CB 1.892 33.627 31.823 -0.147 0.000 1.042 292 V HN 0.862 nan 8.190 nan 0.000 0.433 293 H N 0.273 119.201 119.070 -0.235 0.000 2.717 293 H HA 0.881 5.435 4.556 -0.003 0.000 0.366 293 H C -1.097 173.975 175.328 -0.427 0.000 1.132 293 H CA -0.683 55.179 56.048 -0.310 0.000 1.180 293 H CB 1.929 31.572 29.762 -0.198 0.000 1.678 293 H HN 0.868 nan 8.280 nan 0.000 0.537 294 H N 0.941 120.037 119.070 0.042 0.000 2.865 294 H HA 0.194 4.748 4.556 -0.003 0.000 0.372 294 H C -0.737 174.617 175.328 0.043 0.000 1.173 294 H CA -0.914 55.136 56.048 0.003 0.000 1.147 294 H CB 1.976 31.748 29.762 0.017 0.000 1.805 294 H HN 0.827 nan 8.280 nan 0.000 0.553 295 D N 1.465 121.971 120.400 0.177 0.000 2.425 295 D HA -0.017 4.621 4.640 -0.003 0.000 0.247 295 D C 1.407 177.770 176.300 0.104 0.000 1.147 295 D CA -0.038 54.030 54.000 0.113 0.000 0.879 295 D CB 0.853 41.706 40.800 0.088 0.000 1.179 295 D HN 0.442 nan 8.370 nan 0.000 0.456 296 I N 4.166 124.772 120.570 0.061 0.000 2.118 296 I HA -0.350 3.818 4.170 -0.003 0.000 0.241 296 I C 2.272 178.436 176.117 0.078 0.000 1.070 296 I CA 1.026 62.352 61.300 0.045 0.000 1.327 296 I CB -0.205 37.787 38.000 -0.013 0.000 1.034 296 I HN 0.571 nan 8.210 nan 0.000 0.405 297 I N 0.586 121.193 120.570 0.062 0.000 2.145 297 I HA -0.382 3.786 4.170 -0.003 0.000 0.244 297 I C 2.185 178.332 176.117 0.050 0.000 1.075 297 I CA 1.620 62.953 61.300 0.055 0.000 1.332 297 I CB -0.776 37.250 38.000 0.043 0.000 1.033 297 I HN 0.313 nan 8.210 nan 0.000 0.410 298 D N 1.042 121.470 120.400 0.047 0.000 2.123 298 D HA -0.161 4.478 4.640 -0.003 0.000 0.196 298 D C 2.265 178.568 176.300 0.004 0.000 0.992 298 D CA 1.769 55.781 54.000 0.019 0.000 0.833 298 D CB 0.007 40.813 40.800 0.010 0.000 0.954 298 D HN 0.433 nan 8.370 nan 0.000 0.455 299 A N 0.901 123.746 122.820 0.041 0.000 1.873 299 A HA -0.103 4.216 4.320 -0.003 0.000 0.215 299 A C 2.380 180.005 177.584 0.069 0.000 1.186 299 A CA 0.684 52.751 52.037 0.051 0.000 0.616 299 A CB -0.636 18.463 19.000 0.166 0.000 0.823 299 A HN 0.128 nan 8.150 nan 0.000 0.442 300 I N -0.763 119.869 120.570 0.103 0.000 2.099 300 I HA -0.271 3.897 4.170 -0.003 0.000 0.239 300 I C 2.643 178.790 176.117 0.049 0.000 1.066 300 I CA 2.126 63.483 61.300 0.094 0.000 1.324 300 I CB -0.256 37.813 38.000 0.115 0.000 1.037 300 I HN 0.555 nan 8.210 nan 0.000 0.401 301 E N 1.648 121.870 120.200 0.037 0.000 2.011 301 E HA -0.143 4.206 4.350 -0.003 0.000 0.191 301 E C 1.365 177.967 176.600 0.002 0.000 0.980 301 E CA 1.357 57.768 56.400 0.018 0.000 0.814 301 E CB -0.096 29.615 29.700 0.018 0.000 0.775 301 E HN 0.485 nan 8.360 nan 0.000 0.454 302 N N 0.162 118.859 118.700 -0.006 0.000 2.276 302 N HA 0.085 4.823 4.740 -0.003 0.000 0.212 302 N C 0.193 175.681 175.510 -0.037 0.000 1.127 302 N CA -0.026 53.012 53.050 -0.020 0.000 0.834 302 N CB 0.456 38.932 38.487 -0.018 0.000 1.014 302 N HN 0.206 nan 8.380 nan 0.000 0.491 303 M N 0.564 120.139 119.600 -0.041 0.000 2.527 303 M HA 0.384 4.862 4.480 -0.003 0.000 0.283 303 M C -0.363 175.907 176.300 -0.049 0.000 1.188 303 M CA -0.199 55.062 55.300 -0.066 0.000 0.941 303 M CB 1.318 33.859 32.600 -0.097 0.000 1.498 303 M HN -0.143 nan 8.290 nan 0.000 0.510 304 K N -0.052 120.314 120.400 -0.057 0.000 2.551 304 K HA 0.431 4.749 4.320 -0.003 0.000 0.269 304 K C -1.320 175.246 176.600 -0.058 0.000 0.949 304 K CA -0.864 55.394 56.287 -0.048 0.000 0.849 304 K CB 2.454 34.929 32.500 -0.042 0.000 1.411 304 K HN 0.465 nan 8.250 nan 0.000 0.432 305 R N 2.335 122.803 120.500 -0.053 0.000 2.265 305 R HA 0.272 4.610 4.340 -0.003 0.000 0.314 305 R C -2.136 174.127 176.300 -0.061 0.000 1.053 305 R CA -1.608 54.450 56.100 -0.070 0.000 0.931 305 R CB 0.503 30.766 30.300 -0.060 0.000 1.024 305 R HN 0.417 nan 8.270 nan 0.000 0.457 306 P HA 0.046 nan 4.420 nan 0.000 0.287 306 P C -0.643 176.596 177.300 -0.101 0.000 1.294 306 P CA -0.399 62.648 63.100 -0.089 0.000 0.776 306 P CB 0.236 31.848 31.700 -0.148 0.000 0.889 307 F N 3.551 123.403 119.950 -0.163 0.000 2.533 307 F HA 0.120 4.646 4.527 -0.002 0.000 0.378 307 F C 0.543 176.213 175.800 -0.217 0.000 1.070 307 F CA -0.145 57.759 58.000 -0.161 0.000 1.172 307 F CB 0.542 39.477 39.000 -0.108 0.000 1.085 307 F HN 0.182 nan 8.300 nan 0.000 0.552 308 K N 5.487 125.454 120.400 -0.721 0.000 3.173 308 K HA 0.142 4.461 4.320 -0.003 0.000 0.255 308 K C 1.576 177.655 176.600 -0.868 0.000 1.235 308 K CA 0.353 56.125 56.287 -0.858 0.000 1.250 308 K CB 0.097 31.988 32.500 -1.015 0.000 1.382 308 K HN 1.037 nan 8.250 nan 0.000 0.421 309 G N 1.576 109.504 108.800 -1.454 0.000 2.507 309 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.221 309 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.221 309 G C 1.041 175.706 174.900 -0.393 0.000 1.119 309 G CA 0.988 45.489 45.100 -0.998 0.000 0.751 309 G HN 0.356 nan 8.290 nan 0.000 0.574 310 D N -0.385 119.797 120.400 -0.363 0.000 2.106 310 D HA -0.136 4.502 4.640 -0.003 0.000 0.191 310 D C 2.155 178.498 176.300 0.072 0.000 0.997 310 D CA 1.382 55.313 54.000 -0.115 0.000 0.834 310 D CB -0.114 40.624 40.800 -0.103 0.000 0.956 310 D HN 0.450 nan 8.370 nan 0.000 0.448 311 W N 0.241 121.444 121.300 -0.161 0.000 2.409 311 W HA 0.082 4.742 4.660 -0.000 0.000 0.299 311 W C 2.144 178.591 176.519 -0.120 0.000 1.203 311 W CA -0.104 57.174 57.345 -0.113 0.000 1.298 311 W CB -1.444 27.963 29.460 -0.089 0.000 1.127 311 W HN 0.080 nan 8.180 nan 0.000 0.528 312 L N 0.672 121.931 121.223 0.061 0.000 2.093 312 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 312 L C 1.947 178.787 176.870 -0.050 0.000 1.085 312 L CA 2.003 56.833 54.840 -0.016 0.000 0.755 312 L CB -0.721 41.303 42.059 -0.058 0.000 0.904 312 L HN -0.181 nan 8.230 nan 0.000 0.435 313 D N -1.240 119.134 120.400 -0.044 0.000 2.144 313 D HA -0.217 4.421 4.640 -0.003 0.000 0.200 313 D C 2.235 178.498 176.300 -0.061 0.000 0.978 313 D CA 1.489 55.464 54.000 -0.042 0.000 0.833 313 D CB -0.071 40.718 40.800 -0.018 0.000 0.961 313 D HN 0.565 nan 8.370 nan 0.000 0.470 314 C N 1.062 120.338 119.300 -0.039 0.000 2.466 314 C HA 0.089 4.547 4.460 -0.003 0.000 0.278 314 C C 2.936 177.861 174.990 -0.109 0.000 1.288 314 C CA 1.215 60.205 59.018 -0.048 0.000 1.722 314 C CB -0.921 26.816 27.740 -0.005 0.000 2.017 314 C HN 0.306 nan 8.230 nan 0.000 0.488 315 A N 0.686 123.434 122.820 -0.119 0.000 1.873 315 A HA -0.261 4.058 4.320 -0.003 0.000 0.218 315 A C 2.148 179.394 177.584 -0.564 0.000 1.193 315 A CA 2.419 54.334 52.037 -0.202 0.000 0.629 315 A CB -0.796 18.138 19.000 -0.110 0.000 0.826 315 A HN 0.685 nan 8.150 nan 0.000 0.447 316 K N -0.274 119.750 120.400 -0.628 0.000 2.209 316 K HA -0.055 4.263 4.320 -0.003 0.000 0.204 316 K C 1.996 178.291 176.600 -0.507 0.000 1.048 316 K CA 1.276 57.027 56.287 -0.894 0.000 0.940 316 K CB -0.039 32.255 32.500 -0.344 0.000 0.729 316 K HN 0.477 nan 8.250 nan 0.000 0.451 317 K N -0.022 120.213 120.400 -0.276 0.000 2.155 317 K HA -0.008 4.310 4.320 -0.003 0.000 0.203 317 K C 1.491 178.047 176.600 -0.074 0.000 1.052 317 K CA 0.922 57.136 56.287 -0.122 0.000 0.948 317 K CB 0.109 32.565 32.500 -0.073 0.000 0.728 317 K HN 0.175 nan 8.250 nan 0.000 0.448 318 L N 0.321 121.485 121.223 -0.099 0.000 2.567 318 L HA 0.070 4.408 4.340 -0.003 0.000 0.225 318 L C 0.624 177.558 176.870 0.106 0.000 1.119 318 L CA -0.330 54.508 54.840 -0.003 0.000 0.871 318 L CB -0.367 41.686 42.059 -0.010 0.000 1.036 318 L HN -0.013 nan 8.230 nan 0.000 0.459 319 Y N 0.000 120.329 120.300 0.049 0.000 2.660 319 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 319 Y CA 0.000 58.138 58.100 0.064 0.000 1.940 319 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 319 Y HN 0.000 nan 8.280 nan 0.000 0.758