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 1jsr_1_C DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSAATG TQTTGYKAGA LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.004 0.000 1.165 4 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 P HA 0.110 nan 4.420 nan 0.000 0.272 5 P C -1.331 175.966 177.300 -0.005 0.000 1.223 5 P CA -0.370 62.728 63.100 -0.004 0.000 0.784 5 P CB 0.639 32.338 31.700 -0.002 0.000 0.923 6 N N 2.449 121.146 118.700 -0.006 0.000 2.439 6 N HA 0.274 5.014 4.740 0.000 0.000 0.249 6 N C -0.351 175.153 175.510 -0.010 0.000 1.003 6 N CA -0.181 52.864 53.050 -0.007 0.000 0.942 6 N CB 0.533 39.016 38.487 -0.006 0.000 1.115 6 N HN 0.296 nan 8.380 nan 0.000 0.505 7 I N 2.466 123.029 120.570 -0.012 0.000 2.406 7 I HA 0.313 4.483 4.170 0.000 0.000 0.290 7 I C 0.119 176.223 176.117 -0.020 0.000 0.999 7 I CA -0.848 60.442 61.300 -0.017 0.000 1.124 7 I CB 1.659 39.648 38.000 -0.018 0.000 1.289 7 I HN -0.004 nan 8.210 nan 0.000 0.441 8 V N 7.186 127.084 119.914 -0.027 0.000 2.439 8 V HA 0.399 4.519 4.120 0.000 0.000 0.282 8 V C 0.371 176.440 176.094 -0.041 0.000 1.039 8 V CA -0.484 61.800 62.300 -0.027 0.000 0.913 8 V CB 1.946 33.754 31.823 -0.026 0.000 0.983 8 V HN 0.421 nan 8.190 nan 0.000 0.460 9 I N 6.006 126.556 120.570 -0.034 0.000 2.306 9 I HA 0.324 4.494 4.170 0.000 0.000 0.288 9 I C -0.279 175.816 176.117 -0.036 0.000 1.036 9 I CA -0.182 61.092 61.300 -0.043 0.000 1.221 9 I CB 1.000 38.983 38.000 -0.029 0.000 1.385 9 I HN 0.357 nan 8.210 nan 0.000 0.472 10 L N 6.430 127.614 121.223 -0.065 0.000 2.268 10 L HA 0.513 4.853 4.340 0.000 0.000 0.289 10 L C 0.419 177.271 176.870 -0.030 0.000 1.064 10 L CA -0.348 54.464 54.840 -0.046 0.000 0.824 10 L CB 1.087 43.075 42.059 -0.117 0.000 1.202 10 L HN 0.645 nan 8.230 nan 0.000 0.433 11 A N 2.251 125.092 122.820 0.035 0.000 2.301 11 A HA 0.504 4.824 4.320 0.000 0.000 0.298 11 A C 0.765 178.421 177.584 0.121 0.000 1.185 11 A CA -0.118 51.951 52.037 0.052 0.000 0.830 11 A CB 0.808 19.833 19.000 0.041 0.000 1.112 11 A HN 0.788 nan 8.150 nan 0.000 0.508 12 T N -0.797 113.819 114.554 0.104 0.000 2.975 12 T HA 0.537 4.887 4.350 0.000 0.000 0.261 12 T C 0.946 175.670 174.700 0.040 0.000 0.984 12 T CA 1.137 63.324 62.100 0.145 0.000 0.911 12 T CB -0.088 68.866 68.868 0.143 0.000 1.127 12 T HN 2.429 nan 8.240 nan 0.000 0.514 13 G N 0.193 109.005 108.800 0.020 0.000 2.250 13 G HA2 0.441 4.401 3.960 0.000 0.000 0.196 13 G HA3 0.441 4.401 3.960 0.000 0.000 0.196 13 G C 0.236 175.143 174.900 0.012 0.000 1.308 13 G CA 0.047 45.150 45.100 0.006 0.000 1.207 13 G HN 1.853 nan 8.290 nan 0.000 0.505 14 G N -2.712 106.100 108.800 0.019 0.000 2.757 14 G HA2 0.247 4.207 3.960 0.000 0.000 0.638 14 G HA3 0.247 4.207 3.960 0.000 0.000 0.638 14 G C 0.849 175.815 174.900 0.109 0.000 1.344 14 G CA 0.722 45.863 45.100 0.069 0.000 0.855 14 G HN 1.861 nan 8.290 nan 0.000 0.537 15 T N 0.213 114.862 114.554 0.158 0.000 2.881 15 T HA -0.067 4.283 4.350 0.000 0.000 0.270 15 T C 2.428 177.110 174.700 -0.030 0.000 1.068 15 T CA 1.557 63.718 62.100 0.101 0.000 1.131 15 T CB -0.158 68.795 68.868 0.141 0.000 0.871 15 T HN 0.618 nan 8.240 nan 0.000 0.479 16 I N 0.618 121.198 120.570 0.018 0.000 2.700 16 I HA -0.075 4.095 4.170 0.000 0.000 0.261 16 I C 1.654 177.764 176.117 -0.013 0.000 1.219 16 I CA 0.783 62.082 61.300 -0.003 0.000 1.463 16 I CB -0.088 37.926 38.000 0.023 0.000 1.092 16 I HN 0.172 nan 8.210 nan 0.000 0.452 17 A N 0.060 122.881 122.820 0.002 0.000 2.606 17 A HA 0.537 4.857 4.320 0.000 0.000 0.290 17 A C 0.702 178.290 177.584 0.006 0.000 1.174 17 A CA 0.038 52.076 52.037 0.003 0.000 0.958 17 A CB -0.437 18.573 19.000 0.016 0.000 1.194 17 A HN 0.368 nan 8.150 nan 0.000 0.526 18 G N 0.009 108.798 108.800 -0.019 0.000 2.477 18 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 18 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 18 G C -0.087 174.783 174.900 -0.050 0.000 1.175 18 G CA 0.329 45.431 45.100 0.002 0.000 0.907 18 G HN 0.952 nan 8.290 nan 0.000 0.509 19 S N -1.498 114.214 115.700 0.019 0.000 2.570 19 S HA 0.870 5.340 4.470 0.000 0.000 0.270 19 S C -0.611 174.028 174.600 0.066 0.000 1.149 19 S CA -0.216 57.988 58.200 0.006 0.000 0.837 19 S CB 1.803 65.009 63.200 0.010 0.000 1.124 19 S HN 1.992 nan 8.310 nan 0.000 0.465 20 A N 0.309 123.155 122.820 0.042 0.000 2.594 20 A HA 0.933 5.253 4.320 0.000 0.000 0.291 20 A C 0.734 178.339 177.584 0.034 0.000 1.105 20 A CA -0.468 51.608 52.037 0.065 0.000 0.694 20 A CB 0.692 19.746 19.000 0.090 0.000 1.291 20 A HN 1.861 nan 8.150 nan 0.000 0.410 21 A N -0.045 122.795 122.820 0.033 0.000 2.015 21 A HA 0.339 4.659 4.320 0.000 0.000 0.219 21 A C 1.271 178.864 177.584 0.016 0.000 1.163 21 A CA 2.221 54.270 52.037 0.021 0.000 0.646 21 A CB -0.668 18.344 19.000 0.019 0.000 0.806 21 A HN 1.919 nan 8.150 nan 0.000 0.448 22 T N -6.023 108.543 114.554 0.019 0.000 2.916 22 T HA 0.549 4.899 4.350 0.000 0.000 0.292 22 T C 0.937 175.643 174.700 0.010 0.000 1.055 22 T CA 0.047 62.155 62.100 0.013 0.000 1.009 22 T CB 1.521 70.397 68.868 0.015 0.000 1.118 22 T HN 0.301 nan 8.240 nan 0.000 0.497 23 G N 0.077 108.880 108.800 0.004 0.000 2.650 23 G HA2 0.026 3.986 3.960 0.000 0.000 0.214 23 G HA3 0.026 3.986 3.960 0.000 0.000 0.214 23 G C 1.268 176.169 174.900 0.003 0.000 1.136 23 G CA 0.928 46.027 45.100 -0.001 0.000 0.789 23 G HN 1.007 nan 8.290 nan 0.000 0.536 24 T N -2.453 112.107 114.554 0.011 0.000 3.065 24 T HA 0.151 4.501 4.350 0.000 0.000 0.252 24 T C 1.150 175.867 174.700 0.028 0.000 1.099 24 T CA -0.003 62.106 62.100 0.016 0.000 1.063 24 T CB 0.061 68.937 68.868 0.015 0.000 0.948 24 T HN 0.306 nan 8.240 nan 0.000 0.506 25 Q N 2.497 122.319 119.800 0.037 0.000 2.344 25 Q HA 0.260 4.600 4.340 0.000 0.000 0.253 25 Q C 0.482 176.540 176.000 0.096 0.000 1.050 25 Q CA -0.029 55.814 55.803 0.067 0.000 0.912 25 Q CB 0.582 29.364 28.738 0.075 0.000 1.258 25 Q HN 0.476 nan 8.270 nan 0.000 0.443 26 T N -0.787 113.838 114.554 0.118 0.000 3.044 26 T HA 0.153 4.503 4.350 0.000 0.000 0.260 26 T C 0.413 175.320 174.700 0.343 0.000 1.019 26 T CA 0.288 62.480 62.100 0.153 0.000 0.921 26 T CB 0.268 69.186 68.868 0.083 0.000 1.053 26 T HN 0.580 nan 8.240 nan 0.000 0.533 27 T N -2.316 112.398 114.554 0.268 0.000 2.906 27 T HA 0.608 4.958 4.350 0.000 0.000 0.295 27 T C 0.974 175.673 174.700 -0.002 0.000 1.061 27 T CA -0.123 62.056 62.100 0.132 0.000 1.000 27 T CB 1.330 70.226 68.868 0.047 0.000 1.103 27 T HN 0.765 nan 8.240 nan 0.000 0.486 28 G N 1.160 109.811 108.800 -0.247 0.000 2.179 28 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 28 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 28 G C -0.035 174.755 174.900 -0.184 0.000 1.010 28 G CA 0.775 45.742 45.100 -0.221 0.000 0.736 28 G HN 1.296 nan 8.290 nan 0.000 0.513 29 Y N -1.524 118.779 120.300 0.005 0.000 2.282 29 Y HA 0.759 5.309 4.550 0.000 0.000 0.335 29 Y C 0.735 176.638 175.900 0.005 0.000 1.335 29 Y CA -1.259 56.845 58.100 0.006 0.000 1.529 29 Y CB 0.563 39.028 38.460 0.009 0.000 1.429 29 Y HN 0.057 nan 8.280 nan 0.000 0.563 30 K N 1.343 121.901 120.400 0.263 0.000 2.268 30 K HA 0.579 4.899 4.320 0.000 0.000 0.276 30 K C -0.782 175.960 176.600 0.238 0.000 1.080 30 K CA -0.321 56.060 56.287 0.157 0.000 0.910 30 K CB 0.168 32.724 32.500 0.093 0.000 1.163 30 K HN 0.852 nan 8.250 nan 0.000 0.465 31 A N 2.922 125.865 122.820 0.205 0.000 2.332 31 A HA 0.539 4.859 4.320 0.000 0.000 0.258 31 A C 0.856 178.497 177.584 0.096 0.000 1.087 31 A CA -0.021 52.138 52.037 0.203 0.000 0.802 31 A CB -0.180 18.926 19.000 0.176 0.000 1.042 31 A HN 1.299 nan 8.150 nan 0.000 0.489 32 G N -0.705 108.138 108.800 0.072 0.000 2.323 32 G HA2 0.080 4.040 3.960 0.000 0.000 0.292 32 G HA3 0.080 4.040 3.960 0.000 0.000 0.292 32 G C 0.715 175.634 174.900 0.032 0.000 1.040 32 G CA 0.865 45.987 45.100 0.038 0.000 0.942 32 G HN 1.887 nan 8.290 nan 0.000 0.506 33 A N -1.102 121.741 122.820 0.037 0.000 2.035 33 A HA 0.666 4.986 4.320 0.000 0.000 0.208 33 A C 1.219 178.813 177.584 0.016 0.000 1.206 33 A CA 0.678 52.732 52.037 0.028 0.000 0.773 33 A CB 0.310 19.333 19.000 0.038 0.000 0.878 33 A HN 0.628 nan 8.150 nan 0.000 0.469 34 L N 0.156 121.387 121.223 0.013 0.000 2.343 34 L HA 0.566 4.906 4.340 0.000 0.000 0.275 34 L C 0.901 177.775 176.870 0.007 0.000 1.056 34 L CA -0.806 54.038 54.840 0.006 0.000 0.804 34 L CB 1.310 43.369 42.059 0.001 0.000 1.203 34 L HN 0.266 nan 8.230 nan 0.000 0.440 35 G N 0.273 109.076 108.800 0.004 0.000 2.539 35 G HA2 0.280 4.240 3.960 0.000 0.000 0.258 35 G HA3 0.280 4.240 3.960 0.000 0.000 0.258 35 G C 0.838 175.741 174.900 0.005 0.000 1.202 35 G CA -0.467 44.636 45.100 0.005 0.000 0.851 35 G HN 0.495 nan 8.290 nan 0.000 0.556 36 V N 0.387 120.306 119.914 0.008 0.000 2.392 36 V HA -0.139 3.981 4.120 0.000 0.000 0.249 36 V C 2.160 178.254 176.094 0.001 0.000 1.059 36 V CA 2.631 64.934 62.300 0.006 0.000 1.051 36 V CB -0.393 31.436 31.823 0.010 0.000 0.658 36 V HN 0.699 nan 8.190 nan 0.000 0.455 37 D N -0.656 119.744 120.400 0.001 0.000 2.264 37 D HA -0.104 4.536 4.640 0.000 0.000 0.208 37 D C 2.165 178.464 176.300 -0.003 0.000 0.966 37 D CA 1.669 55.668 54.000 -0.001 0.000 0.864 37 D CB -0.174 40.626 40.800 -0.001 0.000 0.933 37 D HN 0.487 nan 8.370 nan 0.000 0.499 38 T N 1.082 115.634 114.554 -0.002 0.000 2.857 38 T HA -0.004 4.346 4.350 0.000 0.000 0.266 38 T C 2.233 176.930 174.700 -0.006 0.000 1.048 38 T CA 0.382 62.480 62.100 -0.004 0.000 1.139 38 T CB -0.008 68.858 68.868 -0.003 0.000 0.874 38 T HN 0.135 nan 8.240 nan 0.000 0.455 39 L N 0.367 121.587 121.223 -0.005 0.000 2.027 39 L HA -0.000 4.340 4.340 0.000 0.000 0.206 39 L C 2.476 179.341 176.870 -0.008 0.000 1.074 39 L CA 1.239 56.074 54.840 -0.007 0.000 0.745 39 L CB -0.630 41.426 42.059 -0.006 0.000 0.898 39 L HN 0.259 nan 8.230 nan 0.000 0.433 40 I N 0.244 120.810 120.570 -0.007 0.000 2.163 40 I HA -0.326 3.844 4.170 0.000 0.000 0.243 40 I C 1.893 178.005 176.117 -0.008 0.000 1.085 40 I CA 1.777 63.072 61.300 -0.008 0.000 1.347 40 I CB -0.467 37.529 38.000 -0.007 0.000 1.044 40 I HN 0.373 nan 8.210 nan 0.000 0.408 41 N N 0.528 119.224 118.700 -0.007 0.000 2.459 41 N HA -0.042 4.698 4.740 0.000 0.000 0.181 41 N C 1.765 177.271 175.510 -0.007 0.000 1.046 41 N CA 0.682 53.728 53.050 -0.006 0.000 0.904 41 N CB -0.001 38.483 38.487 -0.005 0.000 0.964 41 N HN 0.324 nan 8.380 nan 0.000 0.444 42 A N 0.410 123.225 122.820 -0.008 0.000 2.067 42 A HA 0.046 4.366 4.320 0.000 0.000 0.217 42 A C 1.095 178.673 177.584 -0.010 0.000 1.156 42 A CA 0.674 52.705 52.037 -0.010 0.000 0.683 42 A CB 0.359 19.352 19.000 -0.012 0.000 0.808 42 A HN 0.158 nan 8.150 nan 0.000 0.455 43 V N 0.579 120.487 119.914 -0.010 0.000 2.384 43 V HA 0.323 4.443 4.120 0.000 0.000 0.257 43 V C -2.449 173.640 176.094 -0.009 0.000 0.969 43 V CA -1.470 60.825 62.300 -0.010 0.000 0.910 43 V CB 1.371 33.187 31.823 -0.011 0.000 1.150 43 V HN 0.172 nan 8.190 nan 0.000 0.481 44 P HA -0.134 nan 4.420 nan 0.000 0.220 44 P C 1.189 178.484 177.300 -0.007 0.000 1.144 44 P CA 1.202 64.298 63.100 -0.007 0.000 0.800 44 P CB 0.387 32.083 31.700 -0.006 0.000 0.772 45 E N -0.658 119.537 120.200 -0.008 0.000 2.267 45 E HA -0.144 4.206 4.350 0.000 0.000 0.197 45 E C 1.876 178.471 176.600 -0.009 0.000 0.998 45 E CA 1.075 57.470 56.400 -0.008 0.000 0.830 45 E CB -1.143 28.552 29.700 -0.008 0.000 0.751 45 E HN 0.240 nan 8.360 nan 0.000 0.491 46 V N -0.738 119.171 119.914 -0.010 0.000 2.490 46 V HA -0.246 3.874 4.120 0.000 0.000 0.250 46 V C 1.673 177.761 176.094 -0.009 0.000 1.061 46 V CA 1.617 63.911 62.300 -0.010 0.000 1.064 46 V CB -0.443 31.373 31.823 -0.012 0.000 0.670 46 V HN 0.100 nan 8.190 nan 0.000 0.461 47 K N 0.526 120.922 120.400 -0.008 0.000 2.362 47 K HA -0.055 4.265 4.320 0.000 0.000 0.200 47 K C 2.091 178.687 176.600 -0.007 0.000 1.046 47 K CA 1.264 57.546 56.287 -0.007 0.000 0.952 47 K CB -0.196 32.300 32.500 -0.006 0.000 0.753 47 K HN 0.542 nan 8.250 nan 0.000 0.466 48 K N 0.367 120.762 120.400 -0.007 0.000 2.305 48 K HA 0.062 4.382 4.320 0.000 0.000 0.199 48 K C 1.641 178.236 176.600 -0.008 0.000 1.047 48 K CA 0.537 56.820 56.287 -0.007 0.000 0.976 48 K CB 0.262 32.758 32.500 -0.007 0.000 0.765 48 K HN 0.097 nan 8.250 nan 0.000 0.474 49 L N -0.063 121.155 121.223 -0.008 0.000 2.477 49 L HA 0.214 4.554 4.340 0.000 0.000 0.220 49 L C 0.575 177.440 176.870 -0.008 0.000 1.106 49 L CA -0.278 54.557 54.840 -0.009 0.000 0.851 49 L CB 0.332 42.385 42.059 -0.010 0.000 0.994 49 L HN 0.017 nan 8.230 nan 0.000 0.462 50 A N -0.302 122.514 122.820 -0.008 0.000 2.567 50 A HA 0.381 4.701 4.320 0.000 0.000 0.291 50 A C -1.461 176.119 177.584 -0.007 0.000 1.048 50 A CA -0.636 51.396 52.037 -0.007 0.000 0.661 50 A CB 0.684 19.679 19.000 -0.008 0.000 1.288 50 A HN 0.008 nan 8.150 nan 0.000 0.424 51 N N 0.542 119.238 118.700 -0.007 0.000 2.482 51 N HA 0.424 5.164 4.740 0.000 0.000 0.242 51 N C -0.335 175.171 175.510 -0.008 0.000 1.100 51 N CA 0.165 53.211 53.050 -0.006 0.000 0.946 51 N CB 0.709 39.193 38.487 -0.005 0.000 1.227 51 N HN 1.116 nan 8.380 nan 0.000 0.508 52 V N 1.196 121.105 119.914 -0.008 0.000 2.567 52 V HA 0.647 4.767 4.120 0.000 0.000 0.289 52 V C -0.366 175.723 176.094 -0.008 0.000 1.049 52 V CA -0.568 61.726 62.300 -0.010 0.000 0.969 52 V CB 1.400 33.216 31.823 -0.011 0.000 0.995 52 V HN 0.337 nan 8.190 nan 0.000 0.471 53 K N 3.789 124.184 120.400 -0.009 0.000 2.463 53 K HA 0.569 4.889 4.320 0.000 0.000 0.255 53 K C -0.023 176.574 176.600 -0.006 0.000 0.942 53 K CA -0.070 56.214 56.287 -0.005 0.000 0.814 53 K CB 2.021 34.519 32.500 -0.004 0.000 1.122 53 K HN 1.088 nan 8.250 nan 0.000 0.425 54 G N 1.681 110.479 108.800 -0.002 0.000 2.338 54 G HA2 0.345 4.305 3.960 0.000 0.000 0.298 54 G HA3 0.345 4.305 3.960 0.000 0.000 0.298 54 G C -0.810 174.095 174.900 0.008 0.000 1.140 54 G CA -0.213 44.888 45.100 0.000 0.000 0.860 54 G HN 0.568 nan 8.290 nan 0.000 0.470 55 E N 1.380 121.590 120.200 0.016 0.000 2.246 55 E HA 0.298 4.648 4.350 0.000 0.000 0.266 55 E C -0.888 175.746 176.600 0.056 0.000 0.880 55 E CA -0.773 55.648 56.400 0.034 0.000 0.762 55 E CB 1.628 31.352 29.700 0.041 0.000 1.180 55 E HN 0.309 nan 8.360 nan 0.000 0.416 56 Q N 4.499 124.330 119.800 0.051 0.000 2.423 56 Q HA 0.177 4.517 4.340 0.000 0.000 0.235 56 Q C -0.395 175.654 176.000 0.083 0.000 1.100 56 Q CA -0.017 55.821 55.803 0.058 0.000 0.908 56 Q CB 0.260 29.010 28.738 0.020 0.000 1.312 56 Q HN 0.722 nan 8.270 nan 0.000 0.497 57 F N 2.100 122.041 119.950 -0.015 0.000 2.187 57 F HA 0.097 4.624 4.527 -0.000 0.000 0.295 57 F C 0.437 176.230 175.800 -0.012 0.000 1.091 57 F CA 1.098 59.091 58.000 -0.012 0.000 1.308 57 F CB 0.405 39.399 39.000 -0.009 0.000 1.030 57 F HN 0.537 nan 8.300 nan 0.000 0.487 58 S N -1.036 114.699 115.700 0.060 0.000 2.661 58 S HA 0.374 4.844 4.470 0.000 0.000 0.268 58 S C -1.398 173.221 174.600 0.031 0.000 1.162 58 S CA -0.977 57.200 58.200 -0.039 0.000 0.817 58 S CB 1.448 64.633 63.200 -0.024 0.000 1.141 58 S HN 0.123 nan 8.310 nan 0.000 0.477 59 N N 0.759 119.460 118.700 0.001 0.000 2.824 59 N HA 0.407 5.147 4.740 0.000 0.000 0.224 59 N C -1.090 174.418 175.510 -0.003 0.000 1.418 59 N CA -0.104 52.950 53.050 0.007 0.000 0.743 59 N CB 0.864 39.353 38.487 0.003 0.000 1.395 59 N HN 0.904 nan 8.380 nan 0.000 0.548 60 M N -0.474 119.120 119.600 -0.009 0.000 2.691 60 M HA 0.857 5.337 4.480 0.000 0.000 0.293 60 M C -0.725 175.561 176.300 -0.024 0.000 1.259 60 M CA -1.104 54.186 55.300 -0.016 0.000 0.827 60 M CB 1.704 34.292 32.600 -0.020 0.000 1.753 60 M HN 0.036 nan 8.290 nan 0.000 0.465 61 A N 1.223 124.035 122.820 -0.014 0.000 2.409 61 A HA 0.447 4.767 4.320 0.000 0.000 0.262 61 A C 1.039 178.605 177.584 -0.029 0.000 1.113 61 A CA -0.055 51.978 52.037 -0.006 0.000 0.790 61 A CB 0.132 19.130 19.000 -0.004 0.000 1.046 61 A HN 1.079 nan 8.150 nan 0.000 0.496 62 S N 1.565 117.242 115.700 -0.037 0.000 2.469 62 S HA -0.170 4.300 4.470 0.000 0.000 0.238 62 S C 1.291 175.907 174.600 0.027 0.000 0.998 62 S CA 1.256 59.432 58.200 -0.040 0.000 0.957 62 S CB -0.314 62.902 63.200 0.026 0.000 0.764 62 S HN 0.838 nan 8.310 nan 0.000 0.514 63 E N 1.655 121.867 120.200 0.020 0.000 2.333 63 E HA -0.114 4.236 4.350 0.000 0.000 0.198 63 E C 0.739 177.343 176.600 0.007 0.000 1.007 63 E CA 0.743 57.152 56.400 0.015 0.000 0.845 63 E CB -0.540 29.159 29.700 -0.001 0.000 0.766 63 E HN 0.566 nan 8.360 nan 0.000 0.507 64 N N 0.349 119.050 118.700 0.001 0.000 2.236 64 N HA 0.070 4.810 4.740 0.000 0.000 0.196 64 N C 0.088 175.601 175.510 0.005 0.000 1.114 64 N CA -0.168 52.881 53.050 -0.002 0.000 0.859 64 N CB 0.171 38.652 38.487 -0.009 0.000 0.982 64 N HN 0.171 nan 8.380 nan 0.000 0.493 65 M N 1.932 121.541 119.600 0.015 0.000 2.238 65 M HA 0.043 4.523 4.480 0.000 0.000 0.350 65 M C 0.177 176.493 176.300 0.027 0.000 1.321 65 M CA 0.000 55.322 55.300 0.035 0.000 1.097 65 M CB 0.263 32.915 32.600 0.085 0.000 1.713 65 M HN 0.106 nan 8.290 nan 0.000 0.455 66 T N 1.620 116.182 114.554 0.015 0.000 2.924 66 T HA 0.673 5.023 4.350 0.000 0.000 0.291 66 T C 1.012 175.685 174.700 -0.045 0.000 1.045 66 T CA -0.549 61.547 62.100 -0.008 0.000 1.015 66 T CB 1.404 70.269 68.868 -0.005 0.000 1.103 66 T HN 0.715 nan 8.240 nan 0.000 0.496 67 G N 0.717 109.478 108.800 -0.065 0.000 2.469 67 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 67 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 67 G C 0.987 175.795 174.900 -0.154 0.000 1.136 67 G CA 0.787 45.804 45.100 -0.138 0.000 0.759 67 G HN 0.791 nan 8.290 nan 0.000 0.562 68 D N -0.009 120.352 120.400 -0.065 0.000 2.178 68 D HA -0.056 4.584 4.640 0.000 0.000 0.202 68 D C 2.703 178.990 176.300 -0.022 0.000 0.974 68 D CA 0.542 54.520 54.000 -0.036 0.000 0.841 68 D CB -0.163 40.633 40.800 -0.007 0.000 0.953 68 D HN 0.261 nan 8.370 nan 0.000 0.478 69 V N 0.436 120.348 119.914 -0.005 0.000 2.488 69 V HA -0.136 3.984 4.120 0.000 0.000 0.246 69 V C 2.600 178.751 176.094 0.095 0.000 1.046 69 V CA 0.691 63.043 62.300 0.088 0.000 1.053 69 V CB -0.207 31.680 31.823 0.108 0.000 0.679 69 V HN 0.040 nan 8.190 nan 0.000 0.458 70 V N 0.107 119.967 119.914 -0.091 0.000 2.407 70 V HA -0.241 3.879 4.120 0.000 0.000 0.248 70 V C 2.422 178.282 176.094 -0.390 0.000 1.055 70 V CA 1.969 64.110 62.300 -0.265 0.000 1.049 70 V CB -0.607 30.909 31.823 -0.511 0.000 0.662 70 V HN 0.517 nan 8.190 nan 0.000 0.455 71 L N 0.489 121.470 121.223 -0.403 0.000 2.012 71 L HA -0.196 4.144 4.340 0.000 0.000 0.210 71 L C 2.357 179.246 176.870 0.030 0.000 1.073 71 L CA 2.018 56.753 54.840 -0.175 0.000 0.748 71 L CB -0.747 41.281 42.059 -0.052 0.000 0.891 71 L HN 0.246 nan 8.230 nan 0.000 0.431 72 K N -0.992 119.456 120.400 0.081 0.000 2.148 72 K HA -0.149 4.171 4.320 0.000 0.000 0.204 72 K C 1.994 178.708 176.600 0.189 0.000 1.050 72 K CA 1.356 57.755 56.287 0.187 0.000 0.942 72 K CB -0.393 32.269 32.500 0.270 0.000 0.724 72 K HN 0.255 nan 8.250 nan 0.000 0.446 73 L N 0.914 122.153 121.223 0.026 0.000 2.017 73 L HA -0.156 4.184 4.340 0.000 0.000 0.208 73 L C 2.352 179.130 176.870 -0.154 0.000 1.073 73 L CA 1.725 56.307 54.840 -0.431 0.000 0.745 73 L CB -0.742 40.983 42.059 -0.558 0.000 0.894 73 L HN 0.057 nan 8.230 nan 0.000 0.432 74 S N -1.173 114.534 115.700 0.011 0.000 2.368 74 S HA -0.243 4.227 4.470 0.000 0.000 0.225 74 S C 1.940 176.590 174.600 0.082 0.000 1.030 74 S CA 1.607 59.878 58.200 0.119 0.000 0.999 74 S CB -0.219 63.183 63.200 0.336 0.000 0.844 74 S HN 0.686 nan 8.310 nan 0.000 0.459 75 Q N -0.013 119.842 119.800 0.092 0.000 2.124 75 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 75 Q C 2.379 178.414 176.000 0.058 0.000 0.977 75 Q CA 1.435 57.285 55.803 0.078 0.000 0.850 75 Q CB -0.199 28.593 28.738 0.089 0.000 0.901 75 Q HN 0.316 nan 8.270 nan 0.000 0.429 76 R N 0.707 121.241 120.500 0.057 0.000 2.075 76 R HA -0.091 4.249 4.340 0.000 0.000 0.232 76 R C 1.922 178.226 176.300 0.007 0.000 1.126 76 R CA 1.277 57.409 56.100 0.052 0.000 0.963 76 R CB -0.723 29.636 30.300 0.098 0.000 0.858 76 R HN 0.098 nan 8.270 nan 0.000 0.435 77 V N 1.612 121.508 119.914 -0.030 0.000 2.343 77 V HA -0.234 3.886 4.120 0.000 0.000 0.247 77 V C 2.100 178.189 176.094 -0.008 0.000 1.051 77 V CA 2.048 64.324 62.300 -0.039 0.000 1.036 77 V CB -0.688 31.100 31.823 -0.059 0.000 0.654 77 V HN 0.412 nan 8.190 nan 0.000 0.451 78 N N -0.032 118.675 118.700 0.011 0.000 2.104 78 N HA -0.213 4.527 4.740 0.000 0.000 0.190 78 N C 1.971 177.489 175.510 0.013 0.000 1.024 78 N CA 1.794 54.853 53.050 0.016 0.000 0.853 78 N CB -0.134 38.369 38.487 0.027 0.000 1.008 78 N HN 0.666 nan 8.380 nan 0.000 0.424 79 E N 0.689 120.900 120.200 0.018 0.000 2.051 79 E HA -0.134 4.216 4.350 0.000 0.000 0.192 79 E C 2.190 178.796 176.600 0.011 0.000 0.991 79 E CA 0.768 57.178 56.400 0.018 0.000 0.799 79 E CB -0.033 29.684 29.700 0.027 0.000 0.748 79 E HN 0.273 nan 8.360 nan 0.000 0.449 80 L N 0.543 121.770 121.223 0.006 0.000 2.017 80 L HA -0.200 4.140 4.340 0.000 0.000 0.208 80 L C 2.535 179.403 176.870 -0.004 0.000 1.073 80 L CA 0.936 55.776 54.840 -0.000 0.000 0.745 80 L CB -0.330 41.723 42.059 -0.009 0.000 0.894 80 L HN 0.265 nan 8.230 nan 0.000 0.432 81 L N -0.511 120.709 121.223 -0.005 0.000 2.456 81 L HA -0.101 4.239 4.340 0.000 0.000 0.224 81 L C 2.509 179.378 176.870 -0.002 0.000 1.148 81 L CA 0.508 55.345 54.840 -0.005 0.000 0.825 81 L CB -0.623 41.433 42.059 -0.005 0.000 0.937 81 L HN 0.227 nan 8.230 nan 0.000 0.450 82 A N -0.129 122.691 122.820 0.001 0.000 2.169 82 A HA 0.026 4.346 4.320 0.000 0.000 0.212 82 A C 1.129 178.713 177.584 0.001 0.000 1.153 82 A CA 0.085 52.123 52.037 0.002 0.000 0.756 82 A CB -0.146 18.857 19.000 0.004 0.000 0.813 82 A HN 0.264 nan 8.150 nan 0.000 0.471 83 R N 0.660 121.160 120.500 0.001 0.000 2.441 83 R HA 0.211 4.551 4.340 0.000 0.000 0.284 83 R C -0.386 175.914 176.300 -0.001 0.000 1.070 83 R CA -0.357 55.743 56.100 0.001 0.000 1.047 83 R CB 0.554 30.854 30.300 0.001 0.000 1.016 83 R HN 0.202 nan 8.270 nan 0.000 0.477 84 D N 1.490 121.890 120.400 -0.001 0.000 2.269 84 D HA -0.121 4.519 4.640 0.000 0.000 0.208 84 D C 0.671 176.969 176.300 -0.002 0.000 0.963 84 D CA 1.194 55.193 54.000 -0.002 0.000 0.864 84 D CB 0.071 40.870 40.800 -0.001 0.000 0.936 84 D HN 0.580 nan 8.370 nan 0.000 0.505 85 D N 0.011 120.410 120.400 -0.002 0.000 2.336 85 D HA -0.001 4.639 4.640 0.000 0.000 0.228 85 D C -0.012 176.286 176.300 -0.004 0.000 1.120 85 D CA -0.151 53.848 54.000 -0.002 0.000 0.839 85 D CB 0.074 40.873 40.800 -0.001 0.000 0.932 85 D HN -0.122 nan 8.370 nan 0.000 0.509 86 V N 1.087 120.998 119.914 -0.004 0.000 2.482 86 V HA 0.157 4.277 4.120 0.000 0.000 0.295 86 V C 0.013 176.102 176.094 -0.007 0.000 1.026 86 V CA -0.682 61.614 62.300 -0.007 0.000 0.856 86 V CB 2.065 33.884 31.823 -0.008 0.000 1.001 86 V HN -0.064 nan 8.190 nan 0.000 0.424 87 D N 3.236 123.631 120.400 -0.008 0.000 2.355 87 D HA 0.287 4.927 4.640 0.000 0.000 0.206 87 D C 0.804 177.100 176.300 -0.007 0.000 1.010 87 D CA 1.079 55.076 54.000 -0.006 0.000 0.875 87 D CB 1.575 42.372 40.800 -0.004 0.000 0.966 87 D HN 0.725 nan 8.370 nan 0.000 0.512 88 G N -0.428 108.365 108.800 -0.012 0.000 2.523 88 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 88 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 88 G C -1.812 173.070 174.900 -0.031 0.000 1.450 88 G CA -0.482 44.608 45.100 -0.017 0.000 0.790 88 G HN -0.073 nan 8.290 nan 0.000 0.496 89 V N -0.228 119.658 119.914 -0.047 0.000 2.789 89 V HA 0.705 4.825 4.120 0.000 0.000 0.311 89 V C -0.443 175.585 176.094 -0.110 0.000 1.073 89 V CA -0.783 61.470 62.300 -0.079 0.000 0.921 89 V CB 1.915 33.678 31.823 -0.100 0.000 1.009 89 V HN 0.690 nan 8.190 nan 0.000 0.426 90 V N 5.509 125.351 119.914 -0.120 0.000 2.448 90 V HA 0.538 4.658 4.120 0.000 0.000 0.295 90 V C -0.415 175.556 176.094 -0.206 0.000 1.025 90 V CA -0.355 61.861 62.300 -0.139 0.000 0.859 90 V CB 1.762 33.537 31.823 -0.080 0.000 0.988 90 V HN 0.688 nan 8.190 nan 0.000 0.431 91 I N 4.586 124.950 120.570 -0.345 0.000 2.354 91 I HA 0.338 4.508 4.170 0.000 0.000 0.286 91 I C 0.551 176.542 176.117 -0.212 0.000 1.007 91 I CA -0.367 60.681 61.300 -0.420 0.000 1.167 91 I CB 2.024 39.427 38.000 -0.995 0.000 1.320 91 I HN 0.673 nan 8.210 nan 0.000 0.458 92 T N 2.339 116.854 114.554 -0.065 0.000 2.869 92 T HA 0.352 4.702 4.350 0.000 0.000 0.295 92 T C -0.406 174.387 174.700 0.155 0.000 0.987 92 T CA -0.320 61.804 62.100 0.040 0.000 1.109 92 T CB 1.182 70.065 68.868 0.024 0.000 0.932 92 T HN 0.569 nan 8.240 nan 0.000 0.518 93 H N 0.617 119.743 119.070 0.093 0.000 3.079 93 H HA 0.420 4.976 4.556 -0.000 0.000 0.356 93 H C 0.198 175.602 175.328 0.126 0.000 1.221 93 H CA -0.363 55.773 56.048 0.146 0.000 1.185 93 H CB 1.678 31.614 29.762 0.291 0.000 1.882 93 H HN 1.050 nan 8.280 nan 0.000 0.543 94 G N 0.892 109.742 108.800 0.083 0.000 2.491 94 G HA2 0.110 4.070 3.960 0.000 0.000 0.238 94 G HA3 0.110 4.070 3.960 0.000 0.000 0.238 94 G C 1.192 176.306 174.900 0.356 0.000 1.277 94 G CA 0.348 45.556 45.100 0.179 0.000 0.851 94 G HN 0.693 nan 8.290 nan 0.000 0.573 95 T N -0.603 114.135 114.554 0.307 0.000 2.867 95 T HA -0.134 4.216 4.350 0.000 0.000 0.268 95 T C 1.561 176.490 174.700 0.382 0.000 1.057 95 T CA 1.662 64.015 62.100 0.422 0.000 1.136 95 T CB -0.187 68.965 68.868 0.473 0.000 0.874 95 T HN 0.375 nan 8.240 nan 0.000 0.466 96 D N 2.338 122.881 120.400 0.239 0.000 2.133 96 D HA -0.083 4.557 4.640 0.000 0.000 0.195 96 D C 2.043 178.433 176.300 0.151 0.000 0.997 96 D CA 2.158 56.249 54.000 0.153 0.000 0.840 96 D CB -0.530 40.327 40.800 0.095 0.000 0.947 96 D HN 0.740 nan 8.370 nan 0.000 0.452 97 T N -2.682 111.993 114.554 0.202 0.000 3.252 97 T HA 0.216 4.566 4.350 0.000 0.000 0.286 97 T C 1.374 176.111 174.700 0.062 0.000 1.013 97 T CA -0.235 61.952 62.100 0.145 0.000 0.914 97 T CB 0.135 69.088 68.868 0.143 0.000 1.131 97 T HN -0.054 nan 8.240 nan 0.000 0.529 98 V N 2.503 122.438 119.914 0.036 0.000 2.490 98 V HA -0.172 3.948 4.120 0.000 0.000 0.250 98 V C 2.561 178.400 176.094 -0.424 0.000 1.061 98 V CA 2.594 64.647 62.300 -0.412 0.000 1.064 98 V CB -0.398 31.313 31.823 -0.187 0.000 0.670 98 V HN 0.811 nan 8.190 nan 0.000 0.461 99 E N -0.768 119.339 120.200 -0.155 0.000 2.204 99 E HA -0.272 4.078 4.350 0.000 0.000 0.194 99 E C 1.856 178.234 176.600 -0.370 0.000 0.989 99 E CA 1.633 57.909 56.400 -0.206 0.000 0.824 99 E CB -0.320 29.359 29.700 -0.034 0.000 0.756 99 E HN 0.759 nan 8.360 nan 0.000 0.477 100 E N 1.031 121.070 120.200 -0.270 0.000 2.033 100 E HA -0.061 4.289 4.350 0.000 0.000 0.189 100 E C 2.262 178.768 176.600 -0.157 0.000 0.979 100 E CA 1.221 57.508 56.400 -0.188 0.000 0.802 100 E CB 0.081 29.729 29.700 -0.086 0.000 0.763 100 E HN 0.145 nan 8.360 nan 0.000 0.449 101 S N 0.887 116.428 115.700 -0.265 0.000 2.368 101 S HA -0.180 4.290 4.470 0.000 0.000 0.225 101 S C 2.119 176.455 174.600 -0.439 0.000 1.030 101 S CA 1.026 59.057 58.200 -0.281 0.000 0.999 101 S CB -0.250 62.747 63.200 -0.338 0.000 0.844 101 S HN 0.371 nan 8.310 nan 0.000 0.459 102 A N 0.599 122.875 122.820 -0.908 0.000 1.877 102 A HA -0.129 4.191 4.320 0.000 0.000 0.216 102 A C 2.004 179.463 177.584 -0.207 0.000 1.186 102 A CA 1.590 53.048 52.037 -0.964 0.000 0.620 102 A CB -0.961 17.464 19.000 -0.958 0.000 0.822 102 A HN 0.551 nan 8.150 nan 0.000 0.443 103 Y N -0.872 119.266 120.300 -0.271 0.000 2.293 103 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 103 Y C 1.896 177.791 175.900 -0.008 0.000 1.137 103 Y CA 1.013 59.041 58.100 -0.119 0.000 1.202 103 Y CB -0.654 37.713 38.460 -0.154 0.000 0.990 103 Y HN 0.359 nan 8.280 nan 0.000 0.537 104 F N -0.349 119.486 119.950 -0.192 0.000 2.075 104 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 104 F C 1.883 177.597 175.800 -0.142 0.000 1.113 104 F CA 1.679 59.544 58.000 -0.226 0.000 1.218 104 F CB -0.502 38.414 39.000 -0.140 0.000 0.984 104 F HN 0.030 nan 8.300 nan 0.000 0.472 105 L N -0.095 121.267 121.223 0.232 0.000 2.083 105 L HA -0.220 4.120 4.340 0.000 0.000 0.209 105 L C 2.332 179.254 176.870 0.087 0.000 1.083 105 L CA 1.919 56.878 54.840 0.197 0.000 0.752 105 L CB -1.355 40.896 42.059 0.321 0.000 0.899 105 L HN 0.258 nan 8.230 nan 0.000 0.433 106 H N -0.590 118.465 119.070 -0.024 0.000 2.390 106 H HA -0.173 4.383 4.556 0.000 0.000 0.298 106 H C 1.909 177.204 175.328 -0.055 0.000 1.106 106 H CA 1.851 57.887 56.048 -0.021 0.000 1.297 106 H CB 0.029 29.810 29.762 0.032 0.000 1.375 106 H HN 0.282 nan 8.280 nan 0.000 0.509 107 L N -0.985 120.129 121.223 -0.182 0.000 2.477 107 L HA 0.072 4.412 4.340 0.000 0.000 0.220 107 L C 1.968 178.728 176.870 -0.183 0.000 1.106 107 L CA 1.095 55.794 54.840 -0.236 0.000 0.851 107 L CB 0.167 41.892 42.059 -0.556 0.000 0.994 107 L HN 0.437 nan 8.230 nan 0.000 0.462 108 T N -4.846 109.574 114.554 -0.223 0.000 2.985 108 T HA 0.200 4.550 4.350 0.000 0.000 0.254 108 T C 0.552 175.227 174.700 -0.042 0.000 1.021 108 T CA -0.116 61.891 62.100 -0.155 0.000 0.957 108 T CB 0.128 68.840 68.868 -0.261 0.000 1.047 108 T HN -0.105 nan 8.240 nan 0.000 0.511 109 V N 3.611 123.517 119.914 -0.013 0.000 2.389 109 V HA 0.314 4.434 4.120 0.000 0.000 0.264 109 V C 0.042 176.137 176.094 0.002 0.000 1.049 109 V CA -0.698 61.610 62.300 0.013 0.000 0.932 109 V CB 0.685 32.529 31.823 0.036 0.000 1.011 109 V HN 0.290 nan 8.190 nan 0.000 0.475 110 K N 3.656 124.056 120.400 -0.001 0.000 2.333 110 K HA 0.411 4.731 4.320 0.000 0.000 0.241 110 K C -0.053 176.546 176.600 -0.002 0.000 1.193 110 K CA 0.161 56.444 56.287 -0.006 0.000 1.142 110 K CB 0.650 33.143 32.500 -0.012 0.000 1.731 110 K HN 0.587 nan 8.250 nan 0.000 0.344 111 S N 0.379 116.081 115.700 0.004 0.000 2.547 111 S HA 0.259 4.729 4.470 0.000 0.000 0.270 111 S C -0.576 174.032 174.600 0.013 0.000 1.150 111 S CA -0.612 57.591 58.200 0.005 0.000 0.850 111 S CB 1.272 64.475 63.200 0.004 0.000 1.118 111 S HN 0.297 nan 8.310 nan 0.000 0.461 112 D N 1.657 122.063 120.400 0.009 0.000 2.350 112 D HA 0.162 4.802 4.640 0.000 0.000 0.213 112 D C -0.014 176.291 176.300 0.008 0.000 1.031 112 D CA 0.395 54.404 54.000 0.014 0.000 0.861 112 D CB 0.298 41.102 40.800 0.006 0.000 0.926 112 D HN 0.446 nan 8.370 nan 0.000 0.520 113 K N 1.723 122.126 120.400 0.004 0.000 2.382 113 K HA 0.155 4.475 4.320 0.000 0.000 0.275 113 K C -2.476 174.127 176.600 0.004 0.000 1.009 113 K CA -1.322 54.966 56.287 0.001 0.000 0.970 113 K CB 0.269 32.768 32.500 -0.002 0.000 0.934 113 K HN -0.127 nan 8.250 nan 0.000 0.479 114 P HA -0.018 nan 4.420 nan 0.000 0.267 114 P C -1.037 176.265 177.300 0.004 0.000 1.205 114 P CA -0.029 63.078 63.100 0.013 0.000 0.765 114 P CB 0.572 32.285 31.700 0.022 0.000 0.828 115 V N 5.284 125.208 119.914 0.018 0.000 2.376 115 V HA 0.247 4.367 4.120 0.000 0.000 0.287 115 V C -0.160 175.954 176.094 0.034 0.000 1.015 115 V CA -0.500 61.801 62.300 0.001 0.000 0.834 115 V CB 1.966 33.815 31.823 0.043 0.000 1.001 115 V HN 0.190 nan 8.190 nan 0.000 0.428 116 V N 5.669 125.564 119.914 -0.032 0.000 2.349 116 V HA 0.473 4.593 4.120 0.000 0.000 0.284 116 V C -0.397 175.665 176.094 -0.053 0.000 1.014 116 V CA -0.551 61.757 62.300 0.012 0.000 0.826 116 V CB 1.263 33.090 31.823 0.006 0.000 1.009 116 V HN 0.616 nan 8.190 nan 0.000 0.431 117 F N 3.647 123.566 119.950 -0.051 0.000 2.399 117 F HA 0.581 5.108 4.527 -0.000 0.000 0.342 117 F C 0.346 176.095 175.800 -0.085 0.000 1.106 117 F CA 0.126 58.083 58.000 -0.072 0.000 1.196 117 F CB 1.592 40.520 39.000 -0.121 0.000 1.163 117 F HN 0.312 nan 8.300 nan 0.000 0.547 118 V N 2.520 122.480 119.914 0.076 0.000 3.007 118 V HA 0.949 5.069 4.120 0.000 0.000 0.311 118 V C -1.111 175.007 176.094 0.039 0.000 1.120 118 V CA -0.371 61.939 62.300 0.016 0.000 0.980 118 V CB 1.774 33.592 31.823 -0.008 0.000 1.033 118 V HN 1.015 nan 8.190 nan 0.000 0.429 119 A N 3.852 126.673 122.820 0.001 0.000 2.529 119 A HA 1.082 5.402 4.320 0.000 0.000 0.296 119 A C -0.930 176.680 177.584 0.044 0.000 1.205 119 A CA -0.227 51.837 52.037 0.045 0.000 0.671 119 A CB 1.582 20.614 19.000 0.052 0.000 1.301 119 A HN 2.320 nan 8.150 nan 0.000 0.450 120 A N -0.608 122.260 122.820 0.080 0.000 2.549 120 A HA 0.632 4.952 4.320 0.000 0.000 0.297 120 A C -0.154 177.491 177.584 0.102 0.000 1.061 120 A CA -0.413 51.663 52.037 0.066 0.000 0.690 120 A CB 1.075 20.083 19.000 0.013 0.000 1.287 120 A HN 0.711 nan 8.150 nan 0.000 0.402 121 M N 0.364 120.025 119.600 0.101 0.000 2.509 121 M HA 0.175 4.655 4.480 0.000 0.000 0.250 121 M C 0.571 176.907 176.300 0.059 0.000 1.132 121 M CA 0.995 56.369 55.300 0.122 0.000 1.080 121 M CB -0.529 32.149 32.600 0.129 0.000 1.408 121 M HN 0.689 nan 8.290 nan 0.000 0.484 122 R N 0.838 121.321 120.500 -0.028 0.000 2.637 122 R HA 0.420 4.760 4.340 0.000 0.000 0.291 122 R C -2.367 173.772 176.300 -0.268 0.000 0.963 122 R CA -1.689 54.337 56.100 -0.123 0.000 0.901 122 R CB 1.525 31.788 30.300 -0.061 0.000 1.160 122 R HN -0.054 nan 8.270 nan 0.000 0.457 123 P HA -0.036 nan 4.420 nan 0.000 0.270 123 P C -0.044 177.124 177.300 -0.220 0.000 1.223 123 P CA 0.121 62.926 63.100 -0.491 0.000 0.785 123 P CB 0.803 32.112 31.700 -0.652 0.000 0.923 124 A N 2.090 124.818 122.820 -0.152 0.000 2.076 124 A HA -0.144 4.176 4.320 0.000 0.000 0.220 124 A C 1.838 179.381 177.584 -0.068 0.000 1.160 124 A CA 2.246 54.233 52.037 -0.084 0.000 0.653 124 A CB -1.755 17.211 19.000 -0.057 0.000 0.801 124 A HN 0.694 nan 8.150 nan 0.000 0.455 125 T N -2.835 111.673 114.554 -0.076 0.000 3.100 125 T HA 0.525 4.875 4.350 0.000 0.000 0.253 125 T C 0.816 175.489 174.700 -0.045 0.000 1.118 125 T CA 0.406 62.477 62.100 -0.048 0.000 1.058 125 T CB -0.356 68.491 68.868 -0.035 0.000 0.953 125 T HN 0.579 nan 8.240 nan 0.000 0.515 126 A N 1.408 124.189 122.820 -0.065 0.000 2.351 126 A HA 0.599 4.919 4.320 0.000 0.000 0.257 126 A C 0.317 177.883 177.584 -0.031 0.000 1.087 126 A CA -0.735 51.274 52.037 -0.048 0.000 0.798 126 A CB -0.146 18.814 19.000 -0.066 0.000 1.033 126 A HN 0.551 nan 8.150 nan 0.000 0.488 127 I N 1.245 121.805 120.570 -0.018 0.000 2.618 127 I HA 0.023 4.193 4.170 0.000 0.000 0.284 127 I C 0.769 176.878 176.117 -0.012 0.000 1.146 127 I CA 0.741 62.034 61.300 -0.012 0.000 1.425 127 I CB 0.366 38.363 38.000 -0.005 0.000 1.383 127 I HN 0.805 nan 8.210 nan 0.000 0.562 128 S N 3.576 119.269 115.700 -0.012 0.000 3.698 128 S HA -0.182 4.288 4.470 0.000 0.000 0.338 128 S C 0.395 174.986 174.600 -0.014 0.000 1.089 128 S CA 0.362 58.556 58.200 -0.010 0.000 0.991 128 S CB -1.223 61.974 63.200 -0.004 0.000 0.909 128 S HN 0.913 nan 8.310 nan 0.000 0.485 129 A N 1.464 124.270 122.820 -0.023 0.000 2.540 129 A HA 0.331 4.651 4.320 0.000 0.000 0.239 129 A C 1.276 178.848 177.584 -0.021 0.000 1.061 129 A CA 0.450 52.468 52.037 -0.033 0.000 0.758 129 A CB 0.241 19.214 19.000 -0.045 0.000 0.991 129 A HN 0.580 nan 8.150 nan 0.000 0.502 130 D N 2.423 122.813 120.400 -0.017 0.000 2.346 130 D HA -0.006 4.634 4.640 0.000 0.000 0.206 130 D C 1.474 177.770 176.300 -0.007 0.000 1.001 130 D CA 0.927 54.924 54.000 -0.005 0.000 0.871 130 D CB -0.680 40.126 40.800 0.011 0.000 0.943 130 D HN 0.564 nan 8.370 nan 0.000 0.518 131 G N 2.087 110.878 108.800 -0.015 0.000 2.476 131 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 131 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 131 G C -0.542 174.350 174.900 -0.013 0.000 1.164 131 G CA 0.743 45.835 45.100 -0.013 0.000 0.768 131 G HN 0.336 nan 8.290 nan 0.000 0.560 132 P HA -0.138 nan 4.420 nan 0.000 0.214 132 P C 2.019 179.311 177.300 -0.013 0.000 1.163 132 P CA 1.407 64.498 63.100 -0.014 0.000 0.889 132 P CB -0.095 31.596 31.700 -0.015 0.000 0.790 133 M N -0.780 118.812 119.600 -0.012 0.000 2.175 133 M HA -0.084 4.396 4.480 0.000 0.000 0.264 133 M C 1.422 177.713 176.300 -0.016 0.000 1.063 133 M CA 1.731 57.023 55.300 -0.013 0.000 1.119 133 M CB -1.193 31.399 32.600 -0.012 0.000 1.377 133 M HN -0.213 nan 8.290 nan 0.000 0.415 134 N N 0.336 119.028 118.700 -0.014 0.000 2.104 134 N HA -0.155 4.585 4.740 0.000 0.000 0.190 134 N C 1.653 177.153 175.510 -0.018 0.000 1.024 134 N CA 1.524 54.564 53.050 -0.016 0.000 0.853 134 N CB -0.800 37.681 38.487 -0.010 0.000 1.008 134 N HN 0.358 nan 8.380 nan 0.000 0.424 135 L N 0.867 122.081 121.223 -0.015 0.000 2.017 135 L HA -0.023 4.317 4.340 0.000 0.000 0.208 135 L C 2.041 178.901 176.870 -0.017 0.000 1.073 135 L CA 1.213 56.044 54.840 -0.016 0.000 0.745 135 L CB -0.950 41.101 42.059 -0.014 0.000 0.894 135 L HN 0.098 nan 8.230 nan 0.000 0.432 136 L N -0.205 121.008 121.223 -0.016 0.000 2.042 136 L HA -0.213 4.128 4.340 0.000 0.000 0.210 136 L C 2.381 179.240 176.870 -0.019 0.000 1.076 136 L CA 1.857 56.687 54.840 -0.016 0.000 0.749 136 L CB -0.742 41.308 42.059 -0.015 0.000 0.893 136 L HN 0.423 nan 8.230 nan 0.000 0.432 137 E N -0.552 119.635 120.200 -0.022 0.000 2.110 137 E HA -0.199 4.151 4.350 0.000 0.000 0.193 137 E C 2.169 178.754 176.600 -0.024 0.000 0.988 137 E CA 1.056 57.440 56.400 -0.027 0.000 0.804 137 E CB -0.296 29.384 29.700 -0.034 0.000 0.745 137 E HN 0.670 nan 8.360 nan 0.000 0.458 138 A N 0.936 123.743 122.820 -0.021 0.000 1.902 138 A HA -0.140 4.180 4.320 0.000 0.000 0.217 138 A C 2.495 180.071 177.584 -0.014 0.000 1.181 138 A CA 1.137 53.164 52.037 -0.017 0.000 0.623 138 A CB -0.638 18.350 19.000 -0.021 0.000 0.818 138 A HN 0.116 nan 8.150 nan 0.000 0.443 139 V N 0.127 120.031 119.914 -0.017 0.000 2.407 139 V HA -0.245 3.875 4.120 0.000 0.000 0.248 139 V C 2.647 178.735 176.094 -0.010 0.000 1.055 139 V CA 2.246 64.537 62.300 -0.015 0.000 1.049 139 V CB -0.829 30.985 31.823 -0.016 0.000 0.662 139 V HN 0.684 nan 8.190 nan 0.000 0.455 140 R N -0.047 120.446 120.500 -0.012 0.000 2.073 140 R HA -0.134 4.206 4.340 0.000 0.000 0.234 140 R C 2.211 178.511 176.300 0.001 0.000 1.134 140 R CA 1.788 57.882 56.100 -0.011 0.000 0.952 140 R CB -0.313 29.973 30.300 -0.022 0.000 0.850 140 R HN 0.380 nan 8.270 nan 0.000 0.433 141 V N 1.159 121.076 119.914 0.005 0.000 2.343 141 V HA -0.198 3.922 4.120 0.000 0.000 0.247 141 V C 2.499 178.627 176.094 0.057 0.000 1.051 141 V CA 1.901 64.225 62.300 0.041 0.000 1.036 141 V CB -0.721 31.128 31.823 0.043 0.000 0.654 141 V HN 0.562 nan 8.190 nan 0.000 0.451 142 A N 0.320 123.156 122.820 0.027 0.000 1.972 142 A HA -0.057 4.263 4.320 0.000 0.000 0.219 142 A C 2.236 179.829 177.584 0.016 0.000 1.169 142 A CA 1.812 53.860 52.037 0.018 0.000 0.635 142 A CB -0.810 18.186 19.000 -0.006 0.000 0.810 142 A HN 0.567 nan 8.150 nan 0.000 0.446 143 G N -1.447 107.361 108.800 0.013 0.000 2.939 143 G HA2 0.090 4.050 3.960 0.000 0.000 0.210 143 G HA3 0.090 4.050 3.960 0.000 0.000 0.210 143 G C 0.216 175.126 174.900 0.017 0.000 1.160 143 G CA 0.268 45.374 45.100 0.009 0.000 0.770 143 G HN 0.424 nan 8.290 nan 0.000 0.543 144 D N 0.611 121.031 120.400 0.034 0.000 2.312 144 D HA 0.162 4.802 4.640 0.000 0.000 0.252 144 D C 0.898 177.225 176.300 0.045 0.000 1.150 144 D CA -0.388 53.638 54.000 0.044 0.000 0.870 144 D CB 1.068 41.913 40.800 0.075 0.000 1.153 144 D HN -0.147 nan 8.370 nan 0.000 0.457 145 K N 2.430 122.847 120.400 0.027 0.000 2.280 145 K HA -0.100 4.220 4.320 0.000 0.000 0.202 145 K C 1.430 178.035 176.600 0.009 0.000 1.047 145 K CA 0.685 56.981 56.287 0.014 0.000 0.942 145 K CB 0.190 32.693 32.500 0.006 0.000 0.739 145 K HN 0.514 nan 8.250 nan 0.000 0.457 146 Q N -0.058 119.761 119.800 0.033 0.000 2.488 146 Q HA 0.053 4.393 4.340 0.000 0.000 0.211 146 Q C 1.362 177.318 176.000 -0.074 0.000 0.967 146 Q CA 0.504 56.315 55.803 0.013 0.000 0.926 146 Q CB 0.131 28.926 28.738 0.095 0.000 0.992 146 Q HN 0.110 nan 8.270 nan 0.000 0.506 147 S N 0.097 115.802 115.700 0.008 0.000 2.558 147 S HA 0.093 4.563 4.470 0.000 0.000 0.217 147 S C 0.609 175.165 174.600 -0.072 0.000 0.975 147 S CA -0.043 58.144 58.200 -0.023 0.000 0.912 147 S CB 0.250 63.532 63.200 0.137 0.000 0.776 147 S HN 0.273 nan 8.310 nan 0.000 0.526 148 R N 0.673 121.138 120.500 -0.060 0.000 2.643 148 R HA 0.353 4.693 4.340 0.000 0.000 0.270 148 R C 1.270 177.541 176.300 -0.047 0.000 1.061 148 R CA 0.618 56.695 56.100 -0.039 0.000 1.107 148 R CB 0.039 30.324 30.300 -0.024 0.000 0.999 148 R HN 0.257 nan 8.270 nan 0.000 0.460 149 G N 1.757 110.552 108.800 -0.008 0.000 2.225 149 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 149 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 149 G C 0.574 175.512 174.900 0.064 0.000 1.024 149 G CA 0.501 45.623 45.100 0.037 0.000 0.784 149 G HN 0.671 nan 8.290 nan 0.000 0.507 150 R N -0.172 120.317 120.500 -0.019 0.000 2.362 150 R HA 0.454 4.794 4.340 0.000 0.000 0.227 150 R C 1.479 177.637 176.300 -0.236 0.000 0.905 150 R CA 0.502 56.560 56.100 -0.070 0.000 1.067 150 R CB 0.437 30.670 30.300 -0.110 0.000 1.078 150 R HN 1.457 nan 8.270 nan 0.000 0.516 151 G N 0.654 109.228 108.800 -0.376 0.000 2.756 151 G HA2 -0.233 3.727 3.960 0.000 0.000 0.678 151 G HA3 -0.233 3.727 3.960 0.000 0.000 0.678 151 G C -0.421 174.449 174.900 -0.051 0.000 1.349 151 G CA -0.861 43.889 45.100 -0.583 0.000 0.847 151 G HN -0.008 nan 8.290 nan 0.000 0.548 152 V N 1.210 121.251 119.914 0.212 0.000 2.715 152 V HA 0.498 4.618 4.120 0.000 0.000 0.299 152 V C 1.118 177.292 176.094 0.134 0.000 1.054 152 V CA 0.716 63.140 62.300 0.206 0.000 1.077 152 V CB 1.107 33.099 31.823 0.282 0.000 0.972 152 V HN 0.692 nan 8.190 nan 0.000 0.484 153 M N 4.129 123.811 119.600 0.138 0.000 2.662 153 M HA 0.612 5.092 4.480 0.000 0.000 0.310 153 M C -1.188 175.183 176.300 0.118 0.000 1.204 153 M CA -0.774 54.590 55.300 0.106 0.000 0.891 153 M CB 2.415 35.083 32.600 0.113 0.000 1.732 153 M HN 0.291 nan 8.290 nan 0.000 0.467 154 V N 2.472 122.420 119.914 0.056 0.000 2.407 154 V HA 0.462 4.582 4.120 0.000 0.000 0.291 154 V C -0.778 175.297 176.094 -0.032 0.000 1.018 154 V CA -0.734 61.559 62.300 -0.010 0.000 0.842 154 V CB 1.782 33.523 31.823 -0.136 0.000 0.996 154 V HN 0.613 nan 8.190 nan 0.000 0.426 155 V N 6.801 126.693 119.914 -0.037 0.000 2.417 155 V HA 0.683 4.803 4.120 0.000 0.000 0.291 155 V C -0.288 175.760 176.094 -0.077 0.000 1.024 155 V CA -0.483 61.788 62.300 -0.047 0.000 0.861 155 V CB 1.641 33.451 31.823 -0.022 0.000 0.985 155 V HN 0.786 nan 8.190 nan 0.000 0.436 156 I N 3.865 124.389 120.570 -0.075 0.000 2.746 156 I HA 0.354 4.524 4.170 0.000 0.000 0.290 156 I C -0.205 175.895 176.117 -0.029 0.000 1.600 156 I CA -0.360 60.913 61.300 -0.046 0.000 1.019 156 I CB 1.796 39.759 38.000 -0.061 0.000 1.426 156 I HN 0.687 nan 8.210 nan 0.000 0.460 157 N N 4.805 123.499 118.700 -0.011 0.000 2.725 157 N HA -0.201 4.539 4.740 0.000 0.000 0.251 157 N C -0.096 175.370 175.510 -0.075 0.000 1.031 157 N CA 1.656 54.695 53.050 -0.018 0.000 0.720 157 N CB -0.813 37.688 38.487 0.024 0.000 0.930 157 N HN 0.861 nan 8.380 nan 0.000 0.543 158 D N -3.085 117.266 120.400 -0.081 0.000 3.046 158 D HA -0.229 4.411 4.640 0.000 0.000 0.210 158 D C -0.405 175.787 176.300 -0.181 0.000 1.124 158 D CA 1.239 55.178 54.000 -0.103 0.000 0.986 158 D CB -0.568 40.181 40.800 -0.084 0.000 1.118 158 D HN 0.559 nan 8.370 nan 0.000 0.416 159 R N 0.110 120.460 120.500 -0.251 0.000 2.778 159 R HA 0.725 5.065 4.340 0.000 0.000 0.277 159 R C 0.374 176.540 176.300 -0.223 0.000 0.977 159 R CA -0.746 55.091 56.100 -0.439 0.000 0.950 159 R CB 1.277 30.965 30.300 -1.020 0.000 1.165 159 R HN 0.060 nan 8.270 nan 0.000 0.474 160 I N 0.990 121.484 120.570 -0.128 0.000 2.382 160 I HA 0.373 4.543 4.170 0.000 0.000 0.285 160 I C 0.440 176.676 176.117 0.197 0.000 1.007 160 I CA -0.605 60.719 61.300 0.039 0.000 1.142 160 I CB 2.031 40.066 38.000 0.059 0.000 1.289 160 I HN 0.580 nan 8.210 nan 0.000 0.453 161 G N 3.174 112.099 108.800 0.209 0.000 2.420 161 G HA2 0.419 4.379 3.960 0.000 0.000 0.331 161 G HA3 0.419 4.379 3.960 0.000 0.000 0.331 161 G C -0.663 174.320 174.900 0.139 0.000 1.168 161 G CA -0.415 44.848 45.100 0.272 0.000 0.936 161 G HN 0.472 nan 8.290 nan 0.000 0.479 162 S N 0.468 116.231 115.700 0.104 0.000 2.548 162 S HA 0.405 4.875 4.470 0.000 0.000 0.277 162 S C 1.736 176.255 174.600 -0.135 0.000 1.315 162 S CA 0.222 58.394 58.200 -0.046 0.000 1.050 162 S CB 0.982 64.090 63.200 -0.153 0.000 0.918 162 S HN 1.134 nan 8.310 nan 0.000 0.497 163 A N 4.859 127.551 122.820 -0.215 0.000 1.986 163 A HA -0.136 4.184 4.320 0.000 0.000 0.220 163 A C 2.066 179.507 177.584 -0.237 0.000 1.171 163 A CA 1.970 53.886 52.037 -0.201 0.000 0.640 163 A CB -0.604 18.286 19.000 -0.183 0.000 0.811 163 A HN 0.871 nan 8.150 nan 0.000 0.451 164 R N -1.594 118.556 120.500 -0.583 0.000 2.189 164 R HA 0.004 4.344 4.340 0.000 0.000 0.218 164 R C 1.214 177.163 176.300 -0.586 0.000 1.074 164 R CA 1.589 57.279 56.100 -0.684 0.000 0.991 164 R CB -0.553 29.335 30.300 -0.687 0.000 0.883 164 R HN 0.702 nan 8.270 nan 0.000 0.457 165 Y N -1.895 118.230 120.300 -0.291 0.000 2.638 165 Y HA 0.280 4.830 4.550 -0.000 0.000 0.275 165 Y C 0.415 176.205 175.900 -0.184 0.000 1.122 165 Y CA -1.190 56.751 58.100 -0.266 0.000 1.266 165 Y CB 0.427 38.795 38.460 -0.153 0.000 1.317 165 Y HN -0.077 nan 8.280 nan 0.000 0.501 166 I N 1.163 121.797 120.570 0.107 0.000 2.692 166 I HA 0.071 4.241 4.170 0.000 0.000 0.284 166 I C 0.317 176.582 176.117 0.246 0.000 1.159 166 I CA 1.117 62.523 61.300 0.178 0.000 1.423 166 I CB 0.962 39.094 38.000 0.221 0.000 1.380 166 I HN -0.010 nan 8.210 nan 0.000 0.580 167 T N 6.035 120.745 114.554 0.260 0.000 2.853 167 T HA 0.298 4.648 4.350 0.000 0.000 0.311 167 T C -1.069 173.634 174.700 0.005 0.000 1.307 167 T CA -0.967 61.265 62.100 0.219 0.000 1.019 167 T CB 0.840 69.783 68.868 0.126 0.000 1.264 167 T HN 0.635 nan 8.240 nan 0.000 0.497 168 K N 2.251 122.526 120.400 -0.209 0.000 2.310 168 K HA 0.317 4.637 4.320 0.000 0.000 0.290 168 K C 1.301 177.724 176.600 -0.296 0.000 1.077 168 K CA 0.185 56.071 56.287 -0.668 0.000 0.922 168 K CB 0.344 32.493 32.500 -0.585 0.000 1.057 168 K HN 0.738 nan 8.250 nan 0.000 0.479 169 T N 0.509 114.908 114.554 -0.259 0.000 3.044 169 T HA 0.065 4.415 4.350 0.000 0.000 0.250 169 T C 0.461 175.095 174.700 -0.111 0.000 1.081 169 T CA -0.159 61.863 62.100 -0.131 0.000 1.040 169 T CB 0.065 68.882 68.868 -0.086 0.000 0.962 169 T HN 0.430 nan 8.240 nan 0.000 0.506 170 N N -0.058 118.556 118.700 -0.143 0.000 2.249 170 N HA 0.556 5.296 4.740 0.000 0.000 0.296 170 N C 0.965 176.418 175.510 -0.094 0.000 1.051 170 N CA 0.117 53.112 53.050 -0.092 0.000 0.815 170 N CB 2.203 40.651 38.487 -0.065 0.000 1.487 170 N HN 0.098 nan 8.380 nan 0.000 0.475 171 A N 2.024 124.808 122.820 -0.059 0.000 1.933 171 A HA -0.056 4.264 4.320 0.000 0.000 0.218 171 A C 1.135 178.705 177.584 -0.022 0.000 1.175 171 A CA 1.781 53.791 52.037 -0.044 0.000 0.628 171 A CB -0.018 18.961 19.000 -0.034 0.000 0.814 171 A HN 0.620 nan 8.150 nan 0.000 0.444 172 S N -1.576 114.117 115.700 -0.012 0.000 2.893 172 S HA 0.137 4.607 4.470 0.000 0.000 0.258 172 S C 0.367 174.983 174.600 0.027 0.000 1.034 172 S CA 0.173 58.384 58.200 0.018 0.000 1.167 172 S CB 0.314 63.527 63.200 0.021 0.000 1.137 172 S HN 0.751 nan 8.310 nan 0.000 0.650 173 T N -0.049 114.512 114.554 0.011 0.000 2.934 173 T HA 0.590 4.940 4.350 0.000 0.000 0.283 173 T C 1.250 175.975 174.700 0.042 0.000 1.005 173 T CA -0.785 61.328 62.100 0.023 0.000 1.041 173 T CB 0.767 69.642 68.868 0.012 0.000 1.042 173 T HN 0.016 nan 8.240 nan 0.000 0.505 174 L N 0.685 121.939 121.223 0.052 0.000 2.131 174 L HA -0.017 4.323 4.340 0.000 0.000 0.210 174 L C 1.905 178.832 176.870 0.095 0.000 1.092 174 L CA 1.370 56.254 54.840 0.073 0.000 0.759 174 L CB -0.433 41.657 42.059 0.051 0.000 0.903 174 L HN 0.822 nan 8.230 nan 0.000 0.435 175 D N -2.013 118.431 120.400 0.073 0.000 2.395 175 D HA -0.077 4.563 4.640 0.000 0.000 0.226 175 D C 1.595 177.948 176.300 0.088 0.000 1.146 175 D CA 0.244 54.300 54.000 0.093 0.000 0.830 175 D CB 0.131 40.974 40.800 0.071 0.000 0.958 175 D HN 0.007 nan 8.370 nan 0.000 0.501 176 T N -0.311 114.266 114.554 0.038 0.000 2.759 176 T HA -0.127 4.223 4.350 0.000 0.000 0.269 176 T C 0.331 174.922 174.700 -0.183 0.000 1.042 176 T CA 0.629 62.663 62.100 -0.109 0.000 1.140 176 T CB -0.465 68.260 68.868 -0.238 0.000 0.864 176 T HN 0.097 nan 8.240 nan 0.000 0.455 177 F N 2.838 122.849 119.950 0.102 0.000 2.466 177 F HA 0.447 4.973 4.527 -0.000 0.000 0.363 177 F C 0.959 176.888 175.800 0.216 0.000 1.109 177 F CA -0.229 57.852 58.000 0.135 0.000 1.161 177 F CB 0.384 39.466 39.000 0.136 0.000 1.117 177 F HN -0.030 nan 8.300 nan 0.000 0.539 178 R N 1.924 122.554 120.500 0.216 0.000 2.774 178 R HA 0.817 5.157 4.340 0.000 0.000 0.272 178 R C -1.306 174.962 176.300 -0.054 0.000 1.000 178 R CA -1.343 54.797 56.100 0.067 0.000 0.906 178 R CB 2.033 32.341 30.300 0.013 0.000 1.227 178 R HN 0.486 nan 8.270 nan 0.000 0.468 179 A N 1.722 124.398 122.820 -0.241 0.000 2.763 179 A HA 0.261 4.581 4.320 0.000 0.000 0.325 179 A C 0.036 177.474 177.584 -0.244 0.000 1.209 179 A CA -0.727 51.194 52.037 -0.193 0.000 0.764 179 A CB 0.115 19.016 19.000 -0.165 0.000 1.120 179 A HN 0.761 nan 8.150 nan 0.000 0.463 180 N N 1.047 119.643 118.700 -0.174 0.000 2.037 180 N HA -0.184 4.556 4.740 0.000 0.000 0.196 180 N C 1.029 176.443 175.510 -0.160 0.000 1.034 180 N CA 1.814 54.774 53.050 -0.150 0.000 0.861 180 N CB 0.196 38.621 38.487 -0.103 0.000 1.039 180 N HN 0.712 nan 8.380 nan 0.000 0.427 181 E N 0.413 120.506 120.200 -0.178 0.000 2.318 181 E HA -0.025 4.325 4.350 0.000 0.000 0.193 181 E C 0.952 177.409 176.600 -0.239 0.000 0.998 181 E CA 0.506 56.796 56.400 -0.183 0.000 0.859 181 E CB 0.153 29.747 29.700 -0.176 0.000 0.812 181 E HN 0.474 nan 8.360 nan 0.000 0.492 182 E N -0.142 119.866 120.200 -0.320 0.000 2.473 182 E HA 0.239 4.589 4.350 0.000 0.000 0.204 182 E C 0.825 177.298 176.600 -0.212 0.000 0.994 182 E CA 0.454 56.624 56.400 -0.383 0.000 0.945 182 E CB 0.710 29.897 29.700 -0.856 0.000 0.990 182 E HN 0.202 nan 8.360 nan 0.000 0.493 183 G N 0.354 109.009 108.800 -0.242 0.000 2.752 183 G HA2 -0.301 3.659 3.960 0.000 0.000 0.234 183 G HA3 -0.301 3.659 3.960 0.000 0.000 0.234 183 G C -0.761 173.988 174.900 -0.251 0.000 1.367 183 G CA -0.409 44.531 45.100 -0.267 0.000 0.879 183 G HN 0.173 nan 8.290 nan 0.000 0.563 184 Y N -0.686 119.657 120.300 0.073 0.000 2.376 184 Y HA 0.559 5.109 4.550 0.000 0.000 0.325 184 Y C 1.832 177.805 175.900 0.122 0.000 1.199 184 Y CA -0.856 57.302 58.100 0.096 0.000 1.206 184 Y CB 1.302 39.806 38.460 0.074 0.000 1.229 184 Y HN 0.392 nan 8.280 nan 0.000 0.480 185 L N 1.334 122.753 121.223 0.326 0.000 2.141 185 L HA 0.067 4.407 4.340 0.000 0.000 0.209 185 L C 1.024 178.090 176.870 0.326 0.000 1.094 185 L CA 1.196 56.214 54.840 0.296 0.000 0.763 185 L CB -0.360 41.873 42.059 0.290 0.000 0.908 185 L HN 0.868 nan 8.230 nan 0.000 0.437 186 G N -1.277 107.664 108.800 0.234 0.000 2.550 186 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 186 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 186 G C -1.742 173.148 174.900 -0.017 0.000 1.402 186 G CA 0.066 45.209 45.100 0.072 0.000 0.784 186 G HN -0.130 nan 8.290 nan 0.000 0.482 187 V N -2.449 117.432 119.914 -0.054 0.000 3.078 187 V HA 0.867 4.987 4.120 0.000 0.000 0.311 187 V C -0.775 175.305 176.094 -0.024 0.000 1.138 187 V CA -1.241 61.012 62.300 -0.078 0.000 1.007 187 V CB 1.891 33.672 31.823 -0.071 0.000 1.045 187 V HN 0.800 nan 8.190 nan 0.000 0.432 188 I N 3.882 124.430 120.570 -0.036 0.000 2.411 188 I HA 0.576 4.746 4.170 0.000 0.000 0.284 188 I C -1.093 175.047 176.117 0.039 0.000 1.012 188 I CA -0.383 60.920 61.300 0.006 0.000 1.119 188 I CB 1.641 39.611 38.000 -0.049 0.000 1.261 188 I HN 0.398 nan 8.210 nan 0.000 0.448 189 I N 4.536 125.188 120.570 0.137 0.000 2.533 189 I HA 0.359 4.529 4.170 0.000 0.000 0.290 189 I C 0.939 177.132 176.117 0.126 0.000 1.056 189 I CA -0.503 60.852 61.300 0.091 0.000 1.057 189 I CB 1.532 39.543 38.000 0.019 0.000 1.240 189 I HN 0.839 nan 8.210 nan 0.000 0.423 190 G N 6.061 114.897 108.800 0.059 0.000 2.305 190 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 190 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 190 G C 0.567 175.490 174.900 0.038 0.000 1.036 190 G CA 0.598 45.728 45.100 0.050 0.000 0.887 190 G HN 0.830 nan 8.290 nan 0.000 0.505 191 N N -2.130 116.582 118.700 0.020 0.000 2.782 191 N HA -0.196 4.544 4.740 0.000 0.000 0.251 191 N C 0.399 175.891 175.510 -0.029 0.000 1.101 191 N CA 1.972 55.018 53.050 -0.005 0.000 0.764 191 N CB -0.692 37.791 38.487 -0.007 0.000 1.122 191 N HN 1.084 nan 8.380 nan 0.000 0.561 192 R N 0.568 121.052 120.500 -0.027 0.000 2.621 192 R HA 0.612 4.952 4.340 0.000 0.000 0.292 192 R C -0.547 175.624 176.300 -0.215 0.000 0.969 192 R CA -0.576 55.433 56.100 -0.152 0.000 0.887 192 R CB 1.174 31.343 30.300 -0.218 0.000 1.180 192 R HN 0.062 nan 8.270 nan 0.000 0.450 193 I N 4.179 124.562 120.570 -0.312 0.000 2.365 193 I HA 0.229 4.399 4.170 0.000 0.000 0.291 193 I C -0.887 174.938 176.117 -0.485 0.000 1.004 193 I CA -0.623 60.477 61.300 -0.334 0.000 1.311 193 I CB 1.060 38.844 38.000 -0.361 0.000 1.401 193 I HN 0.592 nan 8.210 nan 0.000 0.491 194 Y N 5.679 125.831 120.300 -0.246 0.000 2.464 194 Y HA 0.361 4.911 4.550 0.000 0.000 0.326 194 Y C -0.614 175.185 175.900 -0.169 0.000 0.969 194 Y CA -0.652 57.366 58.100 -0.136 0.000 1.270 194 Y CB 0.672 39.090 38.460 -0.070 0.000 1.103 194 Y HN 0.350 nan 8.280 nan 0.000 0.491 195 Y N 2.822 123.193 120.300 0.118 0.000 2.336 195 Y HA 0.141 4.692 4.550 0.001 0.000 0.335 195 Y C 1.118 177.085 175.900 0.111 0.000 1.046 195 Y CA -0.167 57.992 58.100 0.099 0.000 1.198 195 Y CB 1.155 39.651 38.460 0.059 0.000 1.182 195 Y HN 0.659 nan 8.280 nan 0.000 0.502 196 Q N 1.517 121.490 119.800 0.288 0.000 2.387 196 Q HA 0.183 4.523 4.340 0.000 0.000 0.208 196 Q C -0.205 175.898 176.000 0.172 0.000 0.935 196 Q CA 0.436 56.358 55.803 0.199 0.000 0.891 196 Q CB 0.626 29.467 28.738 0.171 0.000 1.007 196 Q HN 0.574 nan 8.270 nan 0.000 0.548 197 N N 0.279 119.095 118.700 0.193 0.000 2.455 197 N HA 0.419 5.159 4.740 0.000 0.000 0.278 197 N C -1.220 174.374 175.510 0.140 0.000 1.291 197 N CA -0.498 52.643 53.050 0.151 0.000 0.780 197 N CB 2.026 40.604 38.487 0.152 0.000 1.520 197 N HN -0.061 nan 8.380 nan 0.000 0.486 198 R N 0.996 121.562 120.500 0.110 0.000 2.534 198 R HA 0.489 4.829 4.340 0.000 0.000 0.301 198 R C 0.035 176.412 176.300 0.128 0.000 0.961 198 R CA -0.734 55.421 56.100 0.091 0.000 0.871 198 R CB 1.852 32.188 30.300 0.059 0.000 1.170 198 R HN 0.589 nan 8.270 nan 0.000 0.446 199 I N -0.609 120.047 120.570 0.142 0.000 2.648 199 I HA 0.102 4.272 4.170 0.000 0.000 0.284 199 I C 0.085 176.300 176.117 0.163 0.000 1.153 199 I CA 0.075 61.477 61.300 0.169 0.000 1.426 199 I CB 0.595 38.630 38.000 0.059 0.000 1.381 199 I HN 0.425 nan 8.210 nan 0.000 0.571 200 D N 6.242 126.742 120.400 0.167 0.000 3.057 200 D HA 0.237 4.877 4.640 0.000 0.000 0.246 200 D C -0.509 175.850 176.300 0.097 0.000 1.238 200 D CA 0.071 54.138 54.000 0.112 0.000 0.949 200 D CB 0.159 41.019 40.800 0.100 0.000 1.086 200 D HN 0.425 nan 8.370 nan 0.000 0.487 201 K N 0.208 120.661 120.400 0.089 0.000 2.533 201 K HA 0.380 4.700 4.320 0.000 0.000 0.272 201 K C -0.385 176.182 176.600 -0.055 0.000 0.985 201 K CA -0.836 55.477 56.287 0.043 0.000 0.876 201 K CB 1.552 34.122 32.500 0.116 0.000 1.452 201 K HN 0.058 nan 8.250 nan 0.000 0.439 202 L N 2.329 123.404 121.223 -0.246 0.000 2.397 202 L HA 0.300 4.640 4.340 0.000 0.000 0.271 202 L C 0.204 176.942 176.870 -0.220 0.000 1.148 202 L CA 0.097 54.676 54.840 -0.436 0.000 0.825 202 L CB 0.107 41.665 42.059 -0.835 0.000 1.117 202 L HN 0.777 nan 8.230 nan 0.000 0.456 203 H N -1.240 117.732 119.070 -0.164 0.000 2.887 203 H HA 0.351 4.907 4.556 0.000 0.000 0.290 203 H C 0.376 175.590 175.328 -0.189 0.000 1.429 203 H CA -0.493 55.403 56.048 -0.254 0.000 1.137 203 H CB 0.151 29.494 29.762 -0.697 0.000 1.824 203 H HN 0.632 nan 8.280 nan 0.000 0.520 204 T N -2.059 112.509 114.554 0.023 0.000 3.485 204 T HA -0.417 3.933 4.350 0.000 0.000 0.120 204 T C 1.849 176.541 174.700 -0.013 0.000 1.733 204 T CA 4.117 66.234 62.100 0.029 0.000 0.863 204 T CB -2.476 66.458 68.868 0.110 0.000 0.967 204 T HN 1.542 nan 8.240 nan 0.000 0.405 205 T N -0.037 114.506 114.554 -0.018 0.000 2.977 205 T HA -0.007 4.343 4.350 0.000 0.000 0.271 205 T C 1.727 176.381 174.700 -0.078 0.000 1.105 205 T CA 1.338 63.411 62.100 -0.045 0.000 1.116 205 T CB -0.382 68.463 68.868 -0.038 0.000 0.878 205 T HN 0.715 nan 8.240 nan 0.000 0.509 206 R N 0.822 121.247 120.500 -0.125 0.000 2.432 206 R HA 0.339 4.679 4.340 0.000 0.000 0.260 206 R C 0.643 176.886 176.300 -0.094 0.000 0.935 206 R CA -0.076 55.939 56.100 -0.141 0.000 1.080 206 R CB 0.426 30.589 30.300 -0.228 0.000 1.155 206 R HN 0.358 nan 8.270 nan 0.000 0.531 207 S N 0.798 116.477 115.700 -0.034 0.000 2.562 207 S HA 0.139 4.609 4.470 0.000 0.000 0.275 207 S C 1.355 175.882 174.600 -0.122 0.000 1.281 207 S CA -0.657 57.579 58.200 0.059 0.000 1.045 207 S CB 1.541 64.810 63.200 0.116 0.000 0.962 207 S HN 0.127 nan 8.310 nan 0.000 0.503 208 V N 2.803 122.513 119.914 -0.341 0.000 3.541 208 V HA 0.401 4.521 4.120 0.000 0.000 0.267 208 V C 0.257 176.009 176.094 -0.570 0.000 1.213 208 V CA 0.302 62.332 62.300 -0.450 0.000 1.149 208 V CB -1.213 30.316 31.823 -0.490 0.000 0.822 208 V HN 0.737 nan 8.190 nan 0.000 0.462 209 F N 2.571 122.355 119.950 -0.276 0.000 2.651 209 F HA 0.382 4.909 4.527 0.000 0.000 0.347 209 F C 0.717 176.390 175.800 -0.213 0.000 1.284 209 F CA -0.328 57.485 58.000 -0.312 0.000 1.175 209 F CB -0.221 38.490 39.000 -0.481 0.000 1.542 209 F HN 0.075 nan 8.300 nan 0.000 0.661 210 D N 2.669 123.052 120.400 -0.027 0.000 2.295 210 D HA 0.153 4.793 4.640 0.000 0.000 0.248 210 D C 0.486 176.794 176.300 0.014 0.000 1.154 210 D CA -0.004 53.987 54.000 -0.014 0.000 0.857 210 D CB 1.635 42.421 40.800 -0.023 0.000 1.117 210 D HN 0.324 nan 8.370 nan 0.000 0.468 211 V N 1.681 121.609 119.914 0.023 0.000 3.159 211 V HA 0.385 4.505 4.120 0.000 0.000 0.333 211 V C 0.682 176.815 176.094 0.065 0.000 1.424 211 V CA -0.684 61.649 62.300 0.056 0.000 1.125 211 V CB -0.530 31.349 31.823 0.094 0.000 1.075 211 V HN 0.280 nan 8.190 nan 0.000 0.482 212 R N 1.481 122.008 120.500 0.045 0.000 2.538 212 R HA 0.417 4.757 4.340 0.000 0.000 0.282 212 R C 1.553 177.879 176.300 0.044 0.000 1.009 212 R CA 1.102 57.228 56.100 0.043 0.000 1.063 212 R CB 0.311 30.629 30.300 0.029 0.000 0.945 212 R HN 0.788 nan 8.270 nan 0.000 0.414 213 G N 2.208 111.036 108.800 0.047 0.000 2.245 213 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 213 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 213 G C 0.295 175.223 174.900 0.047 0.000 0.985 213 G CA -0.127 44.998 45.100 0.042 0.000 0.625 213 G HN 0.437 nan 8.290 nan 0.000 0.536 214 L N 0.922 122.180 121.223 0.058 0.000 2.452 214 L HA 0.481 4.821 4.340 0.000 0.000 0.267 214 L C 1.774 178.680 176.870 0.061 0.000 1.188 214 L CA 0.843 55.721 54.840 0.063 0.000 0.821 214 L CB 1.074 43.181 42.059 0.080 0.000 1.102 214 L HN 0.382 nan 8.230 nan 0.000 0.470 215 T N -3.485 111.100 114.554 0.052 0.000 3.058 215 T HA 0.206 4.556 4.350 0.000 0.000 0.278 215 T C 0.150 174.874 174.700 0.039 0.000 0.974 215 T CA 0.096 62.221 62.100 0.043 0.000 0.893 215 T CB 0.241 69.129 68.868 0.033 0.000 1.138 215 T HN 0.631 nan 8.240 nan 0.000 0.529 216 S N 0.442 116.170 115.700 0.047 0.000 2.567 216 S HA 0.748 5.218 4.470 0.000 0.000 0.270 216 S C -1.825 172.810 174.600 0.058 0.000 1.152 216 S CA -1.027 57.199 58.200 0.043 0.000 0.835 216 S CB 1.306 64.528 63.200 0.036 0.000 1.115 216 S HN 0.283 nan 8.310 nan 0.000 0.459 217 L N 0.909 122.166 121.223 0.057 0.000 2.354 217 L HA 0.649 4.990 4.340 0.000 0.000 0.264 217 L C -2.532 174.374 176.870 0.061 0.000 1.008 217 L CA -2.429 52.455 54.840 0.073 0.000 0.819 217 L CB 1.897 44.014 42.059 0.098 0.000 1.339 217 L HN 0.517 nan 8.230 nan 0.000 0.420 218 P HA 0.011 nan 4.420 nan 0.000 0.265 218 P C -0.964 176.370 177.300 0.058 0.000 1.193 218 P CA -0.189 62.947 63.100 0.059 0.000 0.765 218 P CB 0.420 32.158 31.700 0.063 0.000 0.823 219 K N 2.504 122.937 120.400 0.054 0.000 2.339 219 K HA 0.329 4.649 4.320 0.000 0.000 0.286 219 K C -1.165 175.468 176.600 0.055 0.000 1.050 219 K CA -0.280 56.038 56.287 0.052 0.000 0.956 219 K CB 0.224 32.756 32.500 0.052 0.000 0.990 219 K HN 0.168 nan 8.250 nan 0.000 0.475 220 V N 4.493 124.439 119.914 0.053 0.000 2.623 220 V HA 0.253 4.373 4.120 0.000 0.000 0.304 220 V C -0.862 175.259 176.094 0.045 0.000 1.054 220 V CA -0.994 61.340 62.300 0.056 0.000 0.882 220 V CB 1.932 33.799 31.823 0.073 0.000 1.002 220 V HN 0.866 nan 8.190 nan 0.000 0.424 221 D N 3.145 123.566 120.400 0.035 0.000 2.340 221 D HA 0.667 5.307 4.640 0.000 0.000 0.243 221 D C -0.643 175.672 176.300 0.025 0.000 0.988 221 D CA -0.299 53.712 54.000 0.019 0.000 0.959 221 D CB 2.715 43.510 40.800 -0.007 0.000 1.226 221 D HN 0.335 nan 8.370 nan 0.000 0.509 222 I N 1.306 121.889 120.570 0.022 0.000 2.406 222 I HA 0.316 4.486 4.170 0.000 0.000 0.290 222 I C -0.547 175.592 176.117 0.037 0.000 0.999 222 I CA -0.620 60.708 61.300 0.046 0.000 1.124 222 I CB 1.551 39.590 38.000 0.065 0.000 1.289 222 I HN 0.006 nan 8.210 nan 0.000 0.441 223 L N 5.897 127.152 121.223 0.052 0.000 2.346 223 L HA 0.457 4.797 4.340 0.000 0.000 0.276 223 L C -0.776 176.228 176.870 0.223 0.000 1.006 223 L CA -0.868 54.005 54.840 0.055 0.000 0.817 223 L CB 1.835 43.780 42.059 -0.190 0.000 1.272 223 L HN 0.433 nan 8.230 nan 0.000 0.421 224 Y N 1.026 121.395 120.300 0.116 0.000 2.301 224 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 224 Y C 0.656 176.761 175.900 0.341 0.000 1.242 224 Y CA -0.169 58.026 58.100 0.158 0.000 1.323 224 Y CB 1.725 40.260 38.460 0.125 0.000 1.266 224 Y HN 0.520 nan 8.280 nan 0.000 0.527 225 G N 3.651 112.402 108.800 -0.082 0.000 2.470 225 G HA2 0.549 4.509 3.960 0.000 0.000 0.320 225 G HA3 0.549 4.509 3.960 0.000 0.000 0.320 225 G C -2.145 172.858 174.900 0.172 0.000 1.245 225 G CA -0.426 44.723 45.100 0.081 0.000 0.935 225 G HN 0.691 nan 8.290 nan 0.000 0.476 226 Y N -1.605 118.733 120.300 0.063 0.000 2.814 226 Y HA 0.489 5.039 4.550 0.000 0.000 0.348 226 Y C -0.362 175.587 175.900 0.081 0.000 1.245 226 Y CA -1.624 56.521 58.100 0.075 0.000 1.086 226 Y CB 0.445 39.009 38.460 0.173 0.000 1.373 226 Y HN 0.509 nan 8.280 nan 0.000 0.451 227 Q N 1.799 121.694 119.800 0.158 0.000 2.315 227 Q HA 0.111 4.451 4.340 0.000 0.000 0.289 227 Q C -0.553 175.439 176.000 -0.014 0.000 1.044 227 Q CA 1.393 57.229 55.803 0.055 0.000 0.920 227 Q CB 0.061 28.860 28.738 0.102 0.000 1.214 227 Q HN 0.749 nan 8.270 nan 0.000 0.392 228 D N 0.906 121.263 120.400 -0.072 0.000 3.012 228 D HA -0.146 4.494 4.640 0.000 0.000 0.222 228 D C -0.642 175.524 176.300 -0.223 0.000 1.167 228 D CA 1.175 55.133 54.000 -0.071 0.000 0.854 228 D CB -0.923 39.902 40.800 0.043 0.000 1.107 228 D HN 0.755 nan 8.370 nan 0.000 0.421 229 D N 0.720 120.803 120.400 -0.528 0.000 2.493 229 D HA 0.113 4.753 4.640 0.000 0.000 0.240 229 D C -2.145 174.007 176.300 -0.248 0.000 1.142 229 D CA -0.737 52.832 54.000 -0.718 0.000 0.872 229 D CB 0.473 40.855 40.800 -0.697 0.000 1.173 229 D HN 0.122 nan 8.370 nan 0.000 0.467 230 P HA 0.113 nan 4.420 nan 0.000 0.285 230 P C 0.314 177.539 177.300 -0.126 0.000 1.259 230 P CA -0.382 62.626 63.100 -0.153 0.000 0.794 230 P CB 1.597 33.105 31.700 -0.321 0.000 0.940 231 E N 2.555 122.749 120.200 -0.011 0.000 2.152 231 E HA -0.189 4.161 4.350 0.000 0.000 0.192 231 E C 1.523 178.202 176.600 0.131 0.000 0.983 231 E CA 0.865 57.302 56.400 0.063 0.000 0.818 231 E CB -0.410 29.302 29.700 0.019 0.000 0.758 231 E HN 0.592 nan 8.360 nan 0.000 0.467 232 Y N -0.815 119.563 120.300 0.130 0.000 2.384 232 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 232 Y C 1.776 177.744 175.900 0.113 0.000 1.152 232 Y CA 0.271 58.436 58.100 0.109 0.000 1.258 232 Y CB -0.317 38.188 38.460 0.076 0.000 0.979 232 Y HN 0.007 nan 8.280 nan 0.000 0.549 233 L N -0.100 120.909 121.223 -0.356 0.000 2.093 233 L HA -0.141 4.199 4.340 0.000 0.000 0.208 233 L C 2.039 178.832 176.870 -0.129 0.000 1.085 233 L CA 1.367 56.056 54.840 -0.250 0.000 0.755 233 L CB -1.370 40.450 42.059 -0.397 0.000 0.904 233 L HN 0.316 nan 8.230 nan 0.000 0.435 234 Y N -0.316 119.951 120.300 -0.055 0.000 2.200 234 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 234 Y C 2.456 178.375 175.900 0.032 0.000 1.137 234 Y CA 1.194 59.285 58.100 -0.013 0.000 1.163 234 Y CB -0.529 37.906 38.460 -0.041 0.000 0.988 234 Y HN 0.214 nan 8.280 nan 0.000 0.518 235 D N -0.057 120.471 120.400 0.213 0.000 2.104 235 D HA -0.213 4.427 4.640 0.000 0.000 0.194 235 D C 2.298 178.700 176.300 0.169 0.000 0.994 235 D CA 1.566 55.668 54.000 0.170 0.000 0.830 235 D CB -0.603 40.301 40.800 0.173 0.000 0.959 235 D HN 0.337 nan 8.370 nan 0.000 0.452 236 A N 1.181 124.112 122.820 0.184 0.000 1.883 236 A HA -0.107 4.213 4.320 0.000 0.000 0.217 236 A C 2.355 180.067 177.584 0.213 0.000 1.186 236 A CA 2.617 54.780 52.037 0.210 0.000 0.624 236 A CB -0.847 18.248 19.000 0.158 0.000 0.822 236 A HN 0.254 nan 8.150 nan 0.000 0.444 237 A N -0.058 122.818 122.820 0.094 0.000 1.877 237 A HA -0.109 4.211 4.320 0.000 0.000 0.216 237 A C 2.145 179.807 177.584 0.129 0.000 1.186 237 A CA 1.601 53.679 52.037 0.068 0.000 0.620 237 A CB -0.669 18.327 19.000 -0.007 0.000 0.822 237 A HN 0.514 nan 8.150 nan 0.000 0.443 238 I N -0.517 120.127 120.570 0.123 0.000 2.163 238 I HA -0.331 3.839 4.170 0.000 0.000 0.243 238 I C 2.823 179.002 176.117 0.104 0.000 1.085 238 I CA 1.906 63.270 61.300 0.106 0.000 1.347 238 I CB -0.464 37.594 38.000 0.097 0.000 1.044 238 I HN 0.564 nan 8.210 nan 0.000 0.408 239 Q N 0.706 120.581 119.800 0.126 0.000 2.181 239 Q HA -0.251 4.089 4.340 0.000 0.000 0.205 239 Q C 1.253 177.228 176.000 -0.042 0.000 0.980 239 Q CA 1.761 57.594 55.803 0.050 0.000 0.862 239 Q CB -0.060 28.715 28.738 0.062 0.000 0.905 239 Q HN 0.599 nan 8.270 nan 0.000 0.429 240 H N -1.204 117.887 119.070 0.034 0.000 2.567 240 H HA 0.288 4.844 4.556 0.000 0.000 0.294 240 H C 0.576 175.921 175.328 0.028 0.000 1.050 240 H CA 0.550 56.615 56.048 0.029 0.000 1.168 240 H CB 0.452 30.231 29.762 0.028 0.000 1.422 240 H HN 0.468 nan 8.280 nan 0.000 0.562 241 G N 1.109 109.967 108.800 0.098 0.000 2.273 241 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 241 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 241 G C 0.483 175.428 174.900 0.074 0.000 1.047 241 G CA 0.321 45.463 45.100 0.070 0.000 0.869 241 G HN 0.517 nan 8.290 nan 0.000 0.502 242 V N -3.153 116.810 119.914 0.083 0.000 2.963 242 V HA 0.656 4.776 4.120 0.000 0.000 0.306 242 V C 1.381 177.511 176.094 0.060 0.000 1.077 242 V CA 0.533 62.874 62.300 0.067 0.000 1.124 242 V CB 1.309 33.168 31.823 0.059 0.000 0.987 242 V HN 0.107 nan 8.190 nan 0.000 0.487 243 K N 2.113 122.547 120.400 0.057 0.000 2.334 243 K HA 0.422 4.742 4.320 0.000 0.000 0.195 243 K C 0.549 177.182 176.600 0.056 0.000 1.045 243 K CA 0.938 57.258 56.287 0.055 0.000 1.004 243 K CB 0.355 32.889 32.500 0.057 0.000 0.837 243 K HN 1.147 nan 8.250 nan 0.000 0.510 244 G N -0.413 108.422 108.800 0.058 0.000 2.718 244 G HA2 0.591 4.551 3.960 0.000 0.000 0.295 244 G HA3 0.591 4.551 3.960 0.000 0.000 0.295 244 G C -1.546 173.388 174.900 0.056 0.000 1.421 244 G CA -0.653 44.481 45.100 0.057 0.000 0.902 244 G HN -0.001 nan 8.290 nan 0.000 0.501 245 I N 0.933 121.537 120.570 0.057 0.000 2.466 245 I HA 0.362 4.532 4.170 0.000 0.000 0.289 245 I C -0.512 175.652 176.117 0.077 0.000 1.026 245 I CA -1.047 60.287 61.300 0.058 0.000 1.078 245 I CB 2.373 40.411 38.000 0.063 0.000 1.249 245 I HN 0.134 nan 8.210 nan 0.000 0.429 246 V N 6.436 126.401 119.914 0.086 0.000 2.394 246 V HA 0.219 4.339 4.120 0.000 0.000 0.282 246 V C -0.863 175.326 176.094 0.157 0.000 1.031 246 V CA -0.592 61.773 62.300 0.108 0.000 0.881 246 V CB 1.459 33.346 31.823 0.106 0.000 0.982 246 V HN 0.474 nan 8.190 nan 0.000 0.451 247 Y N 4.869 125.184 120.300 0.026 0.000 2.353 247 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 247 Y C 0.418 176.324 175.900 0.010 0.000 0.972 247 Y CA -1.414 56.703 58.100 0.030 0.000 1.157 247 Y CB 1.145 39.639 38.460 0.057 0.000 1.157 247 Y HN 0.653 nan 8.280 nan 0.000 0.495 248 A N 6.061 128.693 122.820 -0.314 0.000 3.004 248 A HA 0.505 4.825 4.320 0.000 0.000 0.286 248 A C 0.793 177.848 177.584 -0.881 0.000 1.632 248 A CA 0.166 51.959 52.037 -0.407 0.000 1.339 248 A CB -1.217 17.692 19.000 -0.151 0.000 1.136 248 A HN 0.988 nan 8.150 nan 0.000 0.577 249 G N 0.827 108.923 108.800 -1.174 0.000 2.599 249 G HA2 0.453 4.413 3.960 0.000 0.000 0.264 249 G HA3 0.453 4.413 3.960 0.000 0.000 0.264 249 G C 0.230 174.820 174.900 -0.518 0.000 1.200 249 G CA -0.760 43.580 45.100 -1.268 0.000 0.896 249 G HN 0.605 nan 8.290 nan 0.000 0.536 250 M N 1.192 120.631 119.600 -0.270 0.000 2.228 250 M HA 0.318 4.798 4.480 0.000 0.000 0.351 250 M C 1.465 177.716 176.300 -0.081 0.000 1.233 250 M CA 1.160 56.384 55.300 -0.128 0.000 1.129 250 M CB 0.577 33.163 32.600 -0.023 0.000 1.604 250 M HN 1.046 nan 8.290 nan 0.000 0.457 251 G N 2.315 111.073 108.800 -0.071 0.000 2.652 251 G HA2 -0.315 3.645 3.960 0.000 0.000 0.318 251 G HA3 -0.315 3.645 3.960 0.000 0.000 0.318 251 G C 0.232 175.106 174.900 -0.043 0.000 1.295 251 G CA 0.196 45.270 45.100 -0.043 0.000 0.999 251 G HN 1.089 nan 8.290 nan 0.000 0.548 252 A N 0.822 123.633 122.820 -0.015 0.000 3.135 252 A HA 0.629 4.949 4.320 0.000 0.000 0.253 252 A C 1.907 179.503 177.584 0.020 0.000 1.638 252 A CA 1.314 53.350 52.037 -0.002 0.000 1.295 252 A CB -1.289 17.716 19.000 0.008 0.000 1.106 252 A HN 2.799 nan 8.150 nan 0.000 0.648 253 G N 0.311 109.114 108.800 0.006 0.000 2.249 253 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 253 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 253 G C 0.386 175.410 174.900 0.207 0.000 1.036 253 G CA 0.450 45.606 45.100 0.093 0.000 0.824 253 G HN 0.764 nan 8.290 nan 0.000 0.504 254 S N -1.273 114.507 115.700 0.133 0.000 2.572 254 S HA 0.492 4.962 4.470 0.000 0.000 0.279 254 S C 0.573 175.287 174.600 0.191 0.000 1.341 254 S CA 0.046 58.315 58.200 0.115 0.000 1.043 254 S CB 1.895 65.129 63.200 0.056 0.000 0.887 254 S HN 0.815 nan 8.310 nan 0.000 0.516 255 V N 2.590 122.541 119.914 0.062 0.000 2.540 255 V HA 0.474 4.594 4.120 0.000 0.000 0.302 255 V C 0.379 176.437 176.094 -0.061 0.000 1.035 255 V CA -0.982 61.295 62.300 -0.038 0.000 0.873 255 V CB 1.707 33.412 31.823 -0.198 0.000 0.992 255 V HN 0.997 nan 8.190 nan 0.000 0.428 256 S N 3.026 118.684 115.700 -0.070 0.000 2.617 256 S HA 0.244 4.714 4.470 0.000 0.000 0.259 256 S C 1.430 175.963 174.600 -0.112 0.000 1.301 256 S CA 0.044 58.199 58.200 -0.075 0.000 0.984 256 S CB 1.384 64.537 63.200 -0.078 0.000 0.954 256 S HN 1.303 nan 8.310 nan 0.000 0.572 257 V N -0.601 119.259 119.914 -0.091 0.000 2.594 257 V HA -0.112 4.008 4.120 0.000 0.000 0.253 257 V C 2.399 178.415 176.094 -0.130 0.000 1.069 257 V CA 1.537 63.778 62.300 -0.098 0.000 1.082 257 V CB -1.255 30.527 31.823 -0.068 0.000 0.680 257 V HN 0.834 nan 8.190 nan 0.000 0.469 258 R N 1.176 121.597 120.500 -0.131 0.000 2.073 258 R HA 0.107 4.447 4.340 0.000 0.000 0.229 258 R C 2.594 178.727 176.300 -0.279 0.000 1.120 258 R CA 1.304 57.313 56.100 -0.152 0.000 0.967 258 R CB -0.865 29.373 30.300 -0.103 0.000 0.862 258 R HN 0.599 nan 8.270 nan 0.000 0.436 259 G N 1.180 109.796 108.800 -0.305 0.000 2.422 259 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 259 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 259 G C 1.443 175.969 174.900 -0.623 0.000 1.146 259 G CA 0.495 45.271 45.100 -0.540 0.000 0.769 259 G HN 0.140 nan 8.290 nan 0.000 0.547 260 I N 1.232 121.576 120.570 -0.376 0.000 2.252 260 I HA -0.140 4.030 4.170 0.000 0.000 0.245 260 I C 3.270 179.216 176.117 -0.286 0.000 1.102 260 I CA 0.873 61.994 61.300 -0.297 0.000 1.385 260 I CB -0.192 37.696 38.000 -0.187 0.000 1.064 260 I HN 0.245 nan 8.210 nan 0.000 0.414 261 A N 0.973 123.636 122.820 -0.262 0.000 1.902 261 A HA -0.125 4.195 4.320 0.000 0.000 0.217 261 A C 2.432 179.860 177.584 -0.259 0.000 1.181 261 A CA 1.907 53.822 52.037 -0.203 0.000 0.623 261 A CB -1.377 17.535 19.000 -0.147 0.000 0.818 261 A HN 0.455 nan 8.150 nan 0.000 0.443 262 G N -0.762 107.760 108.800 -0.462 0.000 2.402 262 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 262 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 262 G C 1.641 176.272 174.900 -0.448 0.000 1.162 262 G CA 1.137 45.897 45.100 -0.567 0.000 0.777 262 G HN 0.468 nan 8.290 nan 0.000 0.539 263 M N -0.138 119.136 119.600 -0.543 0.000 2.175 263 M HA 0.033 4.513 4.480 0.000 0.000 0.264 263 M C 2.752 178.972 176.300 -0.132 0.000 1.063 263 M CA 0.829 55.980 55.300 -0.248 0.000 1.119 263 M CB -0.179 32.261 32.600 -0.265 0.000 1.377 263 M HN 0.024 nan 8.290 nan 0.000 0.415 264 R N 0.853 121.264 120.500 -0.149 0.000 2.096 264 R HA -0.071 4.269 4.340 0.000 0.000 0.235 264 R C 1.950 178.216 176.300 -0.056 0.000 1.127 264 R CA 1.292 57.338 56.100 -0.090 0.000 0.968 264 R CB -0.657 29.589 30.300 -0.091 0.000 0.861 264 R HN 0.457 nan 8.270 nan 0.000 0.440 265 K N 0.286 120.652 120.400 -0.058 0.000 2.026 265 K HA -0.039 4.281 4.320 0.000 0.000 0.208 265 K C 2.158 178.763 176.600 0.009 0.000 1.048 265 K CA 1.412 57.689 56.287 -0.017 0.000 0.929 265 K CB -0.180 32.318 32.500 -0.004 0.000 0.713 265 K HN 0.116 nan 8.250 nan 0.000 0.439 266 A N 1.486 124.320 122.820 0.023 0.000 1.902 266 A HA -0.151 4.169 4.320 0.000 0.000 0.217 266 A C 2.131 179.732 177.584 0.027 0.000 1.181 266 A CA 1.341 53.408 52.037 0.050 0.000 0.623 266 A CB -0.707 18.348 19.000 0.092 0.000 0.818 266 A HN 0.164 nan 8.150 nan 0.000 0.443 267 L N -0.771 120.456 121.223 0.006 0.000 2.083 267 L HA -0.204 4.136 4.340 0.000 0.000 0.209 267 L C 2.527 179.398 176.870 0.002 0.000 1.083 267 L CA 1.587 56.428 54.840 0.000 0.000 0.752 267 L CB -0.642 41.408 42.059 -0.015 0.000 0.899 267 L HN 0.474 nan 8.230 nan 0.000 0.433 268 E N 0.032 120.232 120.200 -0.001 0.000 2.153 268 E HA -0.171 4.179 4.350 0.000 0.000 0.194 268 E C 1.601 178.207 176.600 0.009 0.000 0.988 268 E CA 0.740 57.141 56.400 0.001 0.000 0.811 268 E CB 0.086 29.785 29.700 -0.002 0.000 0.746 268 E HN 0.294 nan 8.360 nan 0.000 0.466 269 K N -0.354 120.055 120.400 0.016 0.000 2.458 269 K HA 0.059 4.379 4.320 0.000 0.000 0.194 269 K C 0.935 177.549 176.600 0.024 0.000 1.024 269 K CA 0.652 56.953 56.287 0.022 0.000 1.108 269 K CB 0.913 33.431 32.500 0.031 0.000 0.846 269 K HN 0.278 nan 8.250 nan 0.000 0.518 270 G N 1.256 110.068 108.800 0.021 0.000 2.162 270 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 270 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 270 G C 0.240 175.158 174.900 0.029 0.000 0.976 270 G CA 0.216 45.329 45.100 0.022 0.000 0.655 270 G HN 0.144 nan 8.290 nan 0.000 0.533 271 V N 0.814 120.748 119.914 0.033 0.000 2.583 271 V HA 0.434 4.554 4.120 0.000 0.000 0.287 271 V C 1.114 177.228 176.094 0.034 0.000 1.051 271 V CA -0.543 61.782 62.300 0.040 0.000 1.010 271 V CB 1.789 33.644 31.823 0.052 0.000 0.988 271 V HN 0.225 nan 8.190 nan 0.000 0.478 272 V N 5.837 125.772 119.914 0.035 0.000 2.461 272 V HA 0.222 4.342 4.120 0.000 0.000 0.275 272 V C 0.125 176.229 176.094 0.017 0.000 1.047 272 V CA -0.255 62.058 62.300 0.021 0.000 0.955 272 V CB 1.438 33.276 31.823 0.025 0.000 0.988 272 V HN 0.604 nan 8.190 nan 0.000 0.471 273 V N 6.836 126.752 119.914 0.003 0.000 2.394 273 V HA 0.456 4.576 4.120 0.000 0.000 0.282 273 V C 0.003 176.078 176.094 -0.031 0.000 1.031 273 V CA -0.456 61.850 62.300 0.010 0.000 0.881 273 V CB 1.447 33.278 31.823 0.013 0.000 0.982 273 V HN 0.861 nan 8.190 nan 0.000 0.451 274 M N 6.590 126.174 119.600 -0.027 0.000 2.078 274 M HA 0.495 4.975 4.480 0.000 0.000 0.320 274 M C -0.442 175.864 176.300 0.011 0.000 0.969 274 M CA -0.370 54.866 55.300 -0.107 0.000 0.929 274 M CB 1.079 33.550 32.600 -0.214 0.000 1.504 274 M HN 0.494 nan 8.290 nan 0.000 0.419 275 R N 2.939 123.455 120.500 0.026 0.000 2.210 275 R HA 0.473 4.813 4.340 0.000 0.000 0.338 275 R C -0.187 176.154 176.300 0.069 0.000 1.062 275 R CA -0.256 55.935 56.100 0.151 0.000 0.902 275 R CB 1.023 31.428 30.300 0.175 0.000 1.050 275 R HN 0.838 nan 8.270 nan 0.000 0.461 276 S N 1.194 116.919 115.700 0.041 0.000 2.694 276 S HA 0.489 4.959 4.470 0.000 0.000 0.286 276 S C -0.402 174.138 174.600 -0.100 0.000 1.080 276 S CA -0.417 57.780 58.200 -0.005 0.000 0.953 276 S CB 1.760 64.973 63.200 0.021 0.000 1.313 276 S HN 0.516 nan 8.310 nan 0.000 0.555 277 T N -0.417 114.070 114.554 -0.111 0.000 2.909 277 T HA 0.441 4.791 4.350 0.000 0.000 0.299 277 T C 0.426 175.021 174.700 -0.176 0.000 1.073 277 T CA -0.658 61.341 62.100 -0.169 0.000 0.999 277 T CB 1.267 70.078 68.868 -0.096 0.000 1.098 277 T HN 0.702 nan 8.240 nan 0.000 0.477 278 R N 1.542 121.888 120.500 -0.256 0.000 2.297 278 R HA 0.089 4.429 4.340 0.000 0.000 0.197 278 R C 1.686 177.932 176.300 -0.089 0.000 0.943 278 R CA 1.210 57.178 56.100 -0.219 0.000 1.038 278 R CB -0.798 29.193 30.300 -0.515 0.000 0.957 278 R HN 0.679 nan 8.270 nan 0.000 0.484 279 T N -2.707 111.794 114.554 -0.089 0.000 2.759 279 T HA 0.031 4.381 4.350 0.000 0.000 0.269 279 T C 1.729 176.410 174.700 -0.031 0.000 1.042 279 T CA 1.506 63.576 62.100 -0.050 0.000 1.140 279 T CB -0.194 68.644 68.868 -0.050 0.000 0.864 279 T HN 0.519 nan 8.240 nan 0.000 0.455 280 G N 0.993 109.774 108.800 -0.033 0.000 2.428 280 G HA2 -0.118 3.842 3.960 0.000 0.000 0.199 280 G HA3 -0.118 3.842 3.960 0.000 0.000 0.199 280 G C -0.047 174.828 174.900 -0.042 0.000 1.005 280 G CA -0.030 45.053 45.100 -0.028 0.000 0.671 280 G HN 0.728 nan 8.290 nan 0.000 0.485 281 N N -0.107 118.564 118.700 -0.048 0.000 2.708 281 N HA 0.577 5.317 4.740 0.000 0.000 0.257 281 N C 0.078 175.556 175.510 -0.052 0.000 1.373 281 N CA 0.506 53.520 53.050 -0.061 0.000 0.843 281 N CB 1.971 40.417 38.487 -0.068 0.000 1.503 281 N HN 1.573 nan 8.380 nan 0.000 0.504 282 G N 0.122 108.887 108.800 -0.058 0.000 2.655 282 G HA2 -0.100 3.860 3.960 0.000 0.000 0.680 282 G HA3 -0.100 3.860 3.960 0.000 0.000 0.680 282 G C -1.367 173.523 174.900 -0.016 0.000 1.302 282 G CA -0.895 44.181 45.100 -0.041 0.000 0.872 282 G HN 0.386 nan 8.290 nan 0.000 0.540 283 I N 0.344 120.913 120.570 -0.001 0.000 2.353 283 I HA 0.430 4.600 4.170 0.000 0.000 0.293 283 I C 0.709 176.847 176.117 0.034 0.000 0.992 283 I CA -0.699 60.619 61.300 0.030 0.000 1.268 283 I CB 1.192 39.212 38.000 0.033 0.000 1.387 283 I HN 0.360 nan 8.210 nan 0.000 0.478 284 V N 8.930 128.878 119.914 0.057 0.000 2.318 284 V HA 0.289 4.409 4.120 0.000 0.000 0.271 284 V C -1.916 174.226 176.094 0.079 0.000 1.030 284 V CA -1.354 60.977 62.300 0.052 0.000 0.844 284 V CB 1.307 33.159 31.823 0.048 0.000 1.015 284 V HN 0.618 nan 8.190 nan 0.000 0.460 285 P HA 0.407 nan 4.420 nan 0.000 0.279 285 P C -2.812 174.531 177.300 0.072 0.000 1.252 285 P CA -2.122 61.021 63.100 0.072 0.000 0.811 285 P CB 0.687 32.412 31.700 0.041 0.000 1.035 286 P HA 0.166 nan 4.420 nan 0.000 0.267 286 P C -0.555 176.770 177.300 0.041 0.000 1.200 286 P CA 0.817 63.960 63.100 0.073 0.000 0.772 286 P CB 0.205 31.951 31.700 0.078 0.000 0.855 287 D N 1.278 121.697 120.400 0.031 0.000 2.354 287 D HA 0.006 4.646 4.640 0.000 0.000 0.230 287 D C 0.792 177.097 176.300 0.009 0.000 1.361 287 D CA -0.283 53.727 54.000 0.017 0.000 0.992 287 D CB 0.768 41.578 40.800 0.015 0.000 1.409 287 D HN 0.433 nan 8.370 nan 0.000 0.573 288 E N 1.712 121.917 120.200 0.007 0.000 2.333 288 E HA -0.213 4.137 4.350 0.000 0.000 0.198 288 E C 0.933 177.529 176.600 -0.006 0.000 1.007 288 E CA 0.780 57.181 56.400 0.002 0.000 0.845 288 E CB 0.260 29.962 29.700 0.002 0.000 0.766 288 E HN 0.255 nan 8.360 nan 0.000 0.507 289 E N 0.691 120.887 120.200 -0.007 0.000 2.481 289 E HA 0.117 4.467 4.350 0.000 0.000 0.195 289 E C -0.031 176.556 176.600 -0.021 0.000 1.047 289 E CA 0.173 56.565 56.400 -0.013 0.000 0.867 289 E CB 0.242 29.935 29.700 -0.011 0.000 0.858 289 E HN 0.253 nan 8.360 nan 0.000 0.513 290 L N 1.476 122.688 121.223 -0.019 0.000 2.333 290 L HA 0.524 4.864 4.340 0.000 0.000 0.269 290 L C -2.127 174.722 176.870 -0.036 0.000 1.010 290 L CA -2.516 52.306 54.840 -0.030 0.000 0.818 290 L CB 1.801 43.849 42.059 -0.019 0.000 1.306 290 L HN -0.028 nan 8.230 nan 0.000 0.430 291 P HA 0.321 nan 4.420 nan 0.000 0.276 291 P C -0.002 177.268 177.300 -0.049 0.000 1.244 291 P CA 0.246 63.311 63.100 -0.058 0.000 0.801 291 P CB 1.289 32.938 31.700 -0.085 0.000 1.006 292 G N 0.044 108.820 108.800 -0.041 0.000 2.782 292 G HA2 -0.152 3.808 3.960 0.000 0.000 0.228 292 G HA3 -0.152 3.808 3.960 0.000 0.000 0.228 292 G C -0.855 174.020 174.900 -0.041 0.000 1.372 292 G CA -0.488 44.589 45.100 -0.038 0.000 0.862 292 G HN 0.567 nan 8.290 nan 0.000 0.547 293 L N -0.722 120.459 121.223 -0.070 0.000 2.376 293 L HA 0.806 5.146 4.340 0.000 0.000 0.267 293 L C 0.983 177.789 176.870 -0.105 0.000 1.035 293 L CA -1.041 53.739 54.840 -0.101 0.000 0.800 293 L CB 1.484 43.434 42.059 -0.181 0.000 1.290 293 L HN 0.978 nan 8.230 nan 0.000 0.462 294 V N -2.598 117.251 119.914 -0.109 0.000 2.715 294 V HA 0.383 4.503 4.120 0.000 0.000 0.310 294 V C 0.575 176.602 176.094 -0.113 0.000 1.054 294 V CA -0.294 61.971 62.300 -0.058 0.000 0.928 294 V CB 1.548 33.395 31.823 0.040 0.000 1.007 294 V HN 0.858 nan 8.190 nan 0.000 0.437 295 S N 0.835 116.520 115.700 -0.025 0.000 2.650 295 S HA 0.048 4.518 4.470 0.000 0.000 0.219 295 S C 0.728 175.483 174.600 0.258 0.000 0.960 295 S CA 0.556 58.832 58.200 0.126 0.000 0.925 295 S CB -0.946 62.348 63.200 0.156 0.000 0.775 295 S HN 1.257 nan 8.310 nan 0.000 0.525 296 D N 1.529 122.045 120.400 0.193 0.000 3.639 296 D HA -0.256 4.384 4.640 0.000 0.000 0.162 296 D C 0.677 177.071 176.300 0.157 0.000 1.054 296 D CA 2.265 56.409 54.000 0.240 0.000 1.085 296 D CB -1.438 39.548 40.800 0.309 0.000 0.547 296 D HN 0.646 nan 8.370 nan 0.000 0.595 297 S N -0.057 115.725 115.700 0.136 0.000 2.577 297 S HA 0.321 4.791 4.470 0.000 0.000 0.219 297 S C 0.711 175.327 174.600 0.026 0.000 0.962 297 S CA -0.359 57.876 58.200 0.057 0.000 0.921 297 S CB 0.071 63.282 63.200 0.018 0.000 0.789 297 S HN 0.318 nan 8.310 nan 0.000 0.497 298 L N 4.336 125.606 121.223 0.077 0.000 2.410 298 L HA 0.316 4.656 4.340 0.000 0.000 0.273 298 L C 0.625 177.525 176.870 0.050 0.000 1.152 298 L CA -0.185 54.671 54.840 0.027 0.000 0.855 298 L CB 0.079 42.225 42.059 0.145 0.000 1.129 298 L HN 0.401 nan 8.230 nan 0.000 0.463 299 N N 4.235 122.933 118.700 -0.003 0.000 2.347 299 N HA 0.263 5.003 4.740 0.000 0.000 0.253 299 N C -2.161 173.422 175.510 0.123 0.000 1.274 299 N CA -1.814 51.266 53.050 0.051 0.000 0.941 299 N CB -0.144 38.369 38.487 0.044 0.000 1.200 299 N HN 0.167 nan 8.380 nan 0.000 0.514 300 P HA -0.167 nan 4.420 nan 0.000 0.215 300 P C 1.068 178.447 177.300 0.131 0.000 1.157 300 P CA 2.786 65.948 63.100 0.105 0.000 0.874 300 P CB -0.165 31.578 31.700 0.072 0.000 0.790 301 A N -0.953 121.941 122.820 0.124 0.000 1.877 301 A HA -0.254 4.066 4.320 0.000 0.000 0.216 301 A C 1.997 179.626 177.584 0.075 0.000 1.186 301 A CA 1.959 54.042 52.037 0.077 0.000 0.620 301 A CB -1.873 17.143 19.000 0.027 0.000 0.822 301 A HN 0.234 nan 8.150 nan 0.000 0.443 302 H N -0.424 118.669 119.070 0.038 0.000 2.357 302 H HA 0.132 4.688 4.556 -0.000 0.000 0.301 302 H C 2.436 177.862 175.328 0.163 0.000 1.082 302 H CA 1.462 57.521 56.048 0.019 0.000 1.342 302 H CB -0.253 29.325 29.762 -0.307 0.000 1.389 302 H HN 0.509 nan 8.280 nan 0.000 0.511 303 A N 0.955 123.963 122.820 0.313 0.000 1.908 303 A HA -0.240 4.080 4.320 0.000 0.000 0.218 303 A C 2.296 180.110 177.584 0.384 0.000 1.181 303 A CA 1.853 54.158 52.037 0.446 0.000 0.627 303 A CB -0.580 18.661 19.000 0.402 0.000 0.818 303 A HN 0.410 nan 8.150 nan 0.000 0.445 304 R N -0.388 120.256 120.500 0.241 0.000 2.073 304 R HA -0.126 4.214 4.340 0.000 0.000 0.234 304 R C 1.864 178.258 176.300 0.156 0.000 1.134 304 R CA 1.818 58.025 56.100 0.178 0.000 0.952 304 R CB -0.336 30.036 30.300 0.120 0.000 0.850 304 R HN 0.424 nan 8.270 nan 0.000 0.433 305 I N 1.185 121.846 120.570 0.151 0.000 2.127 305 I HA -0.264 3.906 4.170 0.000 0.000 0.241 305 I C 2.393 178.472 176.117 -0.063 0.000 1.075 305 I CA 1.014 62.371 61.300 0.096 0.000 1.334 305 I CB -1.163 36.922 38.000 0.142 0.000 1.040 305 I HN 0.324 nan 8.210 nan 0.000 0.405 306 L N 0.590 121.780 121.223 -0.055 0.000 2.083 306 L HA -0.176 4.164 4.340 0.000 0.000 0.209 306 L C 2.280 179.051 176.870 -0.165 0.000 1.083 306 L CA 1.530 56.160 54.840 -0.351 0.000 0.752 306 L CB -0.786 40.969 42.059 -0.508 0.000 0.899 306 L HN 0.136 nan 8.230 nan 0.000 0.433 307 L N -0.842 120.506 121.223 0.207 0.000 2.046 307 L HA -0.177 4.163 4.340 0.000 0.000 0.208 307 L C 2.344 179.276 176.870 0.104 0.000 1.077 307 L CA 1.910 56.924 54.840 0.289 0.000 0.747 307 L CB -0.484 41.752 42.059 0.294 0.000 0.896 307 L HN 0.318 nan 8.230 nan 0.000 0.432 308 M N -1.395 118.235 119.600 0.050 0.000 2.080 308 M HA -0.249 4.231 4.480 0.000 0.000 0.260 308 M C 2.203 178.480 176.300 -0.039 0.000 1.068 308 M CA 1.863 57.183 55.300 0.033 0.000 1.109 308 M CB -0.497 32.142 32.600 0.065 0.000 1.342 308 M HN 0.245 nan 8.290 nan 0.000 0.405 309 L N -0.381 120.710 121.223 -0.220 0.000 2.093 309 L HA -0.142 4.198 4.340 0.000 0.000 0.208 309 L C 2.834 179.528 176.870 -0.294 0.000 1.085 309 L CA 0.933 55.520 54.840 -0.422 0.000 0.755 309 L CB -0.821 40.632 42.059 -1.011 0.000 0.904 309 L HN 0.309 nan 8.230 nan 0.000 0.435 310 A N 0.276 122.971 122.820 -0.208 0.000 1.877 310 A HA -0.172 4.148 4.320 0.000 0.000 0.216 310 A C 2.159 179.885 177.584 0.237 0.000 1.186 310 A CA 1.381 53.540 52.037 0.203 0.000 0.620 310 A CB -0.754 18.478 19.000 0.387 0.000 0.822 310 A HN 0.379 nan 8.150 nan 0.000 0.443 311 L N 0.433 121.741 121.223 0.141 0.000 2.450 311 L HA -0.118 4.222 4.340 0.000 0.000 0.224 311 L C 2.577 179.510 176.870 0.105 0.000 1.149 311 L CA 1.411 56.324 54.840 0.122 0.000 0.816 311 L CB -0.627 41.489 42.059 0.094 0.000 0.932 311 L HN 0.674 nan 8.230 nan 0.000 0.449 312 T N -4.131 110.483 114.554 0.099 0.000 3.088 312 T HA 0.007 4.357 4.350 0.000 0.000 0.259 312 T C 1.843 176.607 174.700 0.107 0.000 1.122 312 T CA 0.200 62.353 62.100 0.089 0.000 1.095 312 T CB 0.088 69.000 68.868 0.073 0.000 0.930 312 T HN 0.259 nan 8.240 nan 0.000 0.508 313 R N -0.142 120.451 120.500 0.154 0.000 2.287 313 R HA 0.340 4.680 4.340 0.000 0.000 0.197 313 R C 0.657 177.048 176.300 0.153 0.000 0.900 313 R CA 0.443 56.638 56.100 0.159 0.000 1.052 313 R CB 0.623 31.052 30.300 0.215 0.000 1.117 313 R HN 0.435 nan 8.270 nan 0.000 0.568 314 T N -1.025 113.631 114.554 0.169 0.000 2.749 314 T HA 0.161 4.511 4.350 0.000 0.000 0.310 314 T C -0.605 174.159 174.700 0.107 0.000 1.496 314 T CA -0.211 61.962 62.100 0.122 0.000 1.006 314 T CB 1.567 70.503 68.868 0.112 0.000 1.457 314 T HN 0.069 nan 8.240 nan 0.000 0.497 315 S N 0.444 116.186 115.700 0.070 0.000 2.733 315 S HA 0.273 4.743 4.470 0.000 0.000 0.247 315 S C -0.101 174.521 174.600 0.037 0.000 1.043 315 S CA -0.276 57.959 58.200 0.057 0.000 1.066 315 S CB 0.189 63.417 63.200 0.047 0.000 1.045 315 S HN 0.681 nan 8.310 nan 0.000 0.586 316 D N 3.548 123.964 120.400 0.026 0.000 2.346 316 D HA 0.289 4.929 4.640 0.000 0.000 0.260 316 D C -1.654 174.642 176.300 -0.006 0.000 1.252 316 D CA -1.911 52.091 54.000 0.004 0.000 0.895 316 D CB 1.477 42.271 40.800 -0.009 0.000 1.097 316 D HN 0.023 nan 8.370 nan 0.000 0.489 317 P HA -0.162 nan 4.420 nan 0.000 0.216 317 P C 1.071 178.359 177.300 -0.020 0.000 1.150 317 P CA 1.432 64.526 63.100 -0.010 0.000 0.843 317 P CB 0.294 31.988 31.700 -0.010 0.000 0.787 318 K N -0.735 119.652 120.400 -0.022 0.000 2.097 318 K HA -0.073 4.247 4.320 0.000 0.000 0.206 318 K C 1.920 178.483 176.600 -0.062 0.000 1.049 318 K CA 1.215 57.489 56.287 -0.021 0.000 0.933 318 K CB -0.734 31.757 32.500 -0.014 0.000 0.717 318 K HN 0.048 nan 8.250 nan 0.000 0.442 319 V N 1.780 121.622 119.914 -0.120 0.000 2.323 319 V HA -0.215 3.905 4.120 0.000 0.000 0.244 319 V C 2.189 178.011 176.094 -0.453 0.000 1.041 319 V CA 1.483 63.604 62.300 -0.297 0.000 1.025 319 V CB -0.360 31.286 31.823 -0.295 0.000 0.656 319 V HN 0.258 nan 8.190 nan 0.000 0.451 320 I N -0.024 120.434 120.570 -0.186 0.000 2.208 320 I HA -0.308 3.862 4.170 0.000 0.000 0.245 320 I C 2.668 178.898 176.117 0.189 0.000 1.097 320 I CA 1.796 63.138 61.300 0.070 0.000 1.363 320 I CB -0.396 37.687 38.000 0.139 0.000 1.051 320 I HN 0.349 nan 8.210 nan 0.000 0.413 321 Q N 1.040 120.872 119.800 0.053 0.000 2.124 321 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 321 Q C 2.070 178.130 176.000 0.102 0.000 0.977 321 Q CA 1.651 57.477 55.803 0.039 0.000 0.850 321 Q CB -0.151 28.596 28.738 0.015 0.000 0.901 321 Q HN 0.264 nan 8.270 nan 0.000 0.429 322 E N -0.638 119.628 120.200 0.111 0.000 2.110 322 E HA -0.162 4.188 4.350 0.000 0.000 0.193 322 E C 1.838 178.643 176.600 0.341 0.000 0.988 322 E CA 1.164 57.680 56.400 0.192 0.000 0.804 322 E CB -0.375 29.368 29.700 0.071 0.000 0.745 322 E HN 0.641 nan 8.360 nan 0.000 0.458 323 Y N -1.099 119.391 120.300 0.317 0.000 2.165 323 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 323 Y C 2.223 178.326 175.900 0.337 0.000 1.155 323 Y CA 0.553 58.903 58.100 0.417 0.000 1.164 323 Y CB -0.318 38.355 38.460 0.355 0.000 0.978 323 Y HN 0.015 nan 8.280 nan 0.000 0.513 324 F N -1.192 118.929 119.950 0.285 0.000 2.451 324 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 324 F C 1.902 177.747 175.800 0.075 0.000 1.101 324 F CA 0.991 59.066 58.000 0.125 0.000 1.436 324 F CB -0.083 38.891 39.000 -0.044 0.000 1.074 324 F HN 0.219 nan 8.300 nan 0.000 0.553 325 H N -1.774 117.505 119.070 0.349 0.000 2.575 325 H HA 0.143 4.699 4.556 -0.000 0.000 0.267 325 H C 1.974 177.406 175.328 0.175 0.000 0.966 325 H CA 1.419 57.603 56.048 0.227 0.000 1.165 325 H CB -0.111 29.756 29.762 0.174 0.000 1.433 325 H HN 0.257 nan 8.280 nan 0.000 0.544 326 T N -3.484 111.248 114.554 0.297 0.000 2.958 326 T HA 0.147 4.497 4.350 0.000 0.000 0.256 326 T C 0.424 175.096 174.700 -0.047 0.000 0.983 326 T CA -0.162 62.004 62.100 0.110 0.000 0.924 326 T CB 0.231 69.128 68.868 0.048 0.000 1.136 326 T HN -0.070 nan 8.240 nan 0.000 0.506 327 Y N 0.000 120.399 120.300 0.165 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.200 58.100 0.166 0.000 1.940 327 Y CB 0.000 38.543 38.460 0.138 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758