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_A 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 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.168 nan 4.420 nan 0.000 0.275 5 P C -1.466 175.832 177.300 -0.003 0.000 1.228 5 P CA -0.416 62.683 63.100 -0.002 0.000 0.786 5 P CB 0.609 32.309 31.700 -0.000 0.000 0.927 6 N N 2.880 121.578 118.700 -0.004 0.000 2.420 6 N HA 0.267 5.007 4.740 0.000 0.000 0.249 6 N C -0.300 175.206 175.510 -0.007 0.000 1.033 6 N CA -0.180 52.867 53.050 -0.005 0.000 0.944 6 N CB 0.617 39.102 38.487 -0.004 0.000 1.113 6 N HN 0.313 nan 8.380 nan 0.000 0.502 7 I N 2.392 122.957 120.570 -0.009 0.000 2.433 7 I HA 0.327 4.497 4.170 0.000 0.000 0.292 7 I C 0.116 176.223 176.117 -0.017 0.000 1.001 7 I CA -0.854 60.437 61.300 -0.014 0.000 1.119 7 I CB 1.789 39.780 38.000 -0.015 0.000 1.289 7 I HN -0.003 nan 8.210 nan 0.000 0.438 8 V N 7.096 126.996 119.914 -0.023 0.000 2.439 8 V HA 0.413 4.533 4.120 0.000 0.000 0.282 8 V C 0.322 176.394 176.094 -0.037 0.000 1.039 8 V CA -0.515 61.771 62.300 -0.024 0.000 0.913 8 V CB 1.970 33.779 31.823 -0.023 0.000 0.983 8 V HN 0.416 nan 8.190 nan 0.000 0.460 9 I N 6.055 126.607 120.570 -0.030 0.000 2.306 9 I HA 0.328 4.498 4.170 0.000 0.000 0.288 9 I C -0.322 175.776 176.117 -0.032 0.000 1.036 9 I CA -0.194 61.083 61.300 -0.038 0.000 1.221 9 I CB 0.988 38.974 38.000 -0.025 0.000 1.385 9 I HN 0.357 nan 8.210 nan 0.000 0.472 10 L N 6.441 127.628 121.223 -0.060 0.000 2.268 10 L HA 0.494 4.834 4.340 0.000 0.000 0.289 10 L C 0.493 177.347 176.870 -0.025 0.000 1.064 10 L CA -0.344 54.472 54.840 -0.040 0.000 0.824 10 L CB 1.073 43.070 42.059 -0.103 0.000 1.202 10 L HN 0.640 nan 8.230 nan 0.000 0.433 11 A N 2.092 124.934 122.820 0.037 0.000 2.301 11 A HA 0.503 4.823 4.320 0.000 0.000 0.298 11 A C 0.792 178.448 177.584 0.120 0.000 1.185 11 A CA -0.117 51.953 52.037 0.054 0.000 0.830 11 A CB 0.721 19.746 19.000 0.042 0.000 1.112 11 A HN 0.784 nan 8.150 nan 0.000 0.508 12 T N -0.838 113.777 114.554 0.101 0.000 3.004 12 T HA 0.539 4.889 4.350 0.000 0.000 0.266 12 T C 0.930 175.649 174.700 0.033 0.000 0.986 12 T CA 1.107 63.287 62.100 0.133 0.000 0.902 12 T CB -0.098 68.844 68.868 0.122 0.000 1.118 12 T HN 2.419 nan 8.240 nan 0.000 0.522 13 G N 0.207 109.018 108.800 0.018 0.000 2.250 13 G HA2 0.443 4.403 3.960 0.000 0.000 0.196 13 G HA3 0.443 4.403 3.960 0.000 0.000 0.196 13 G C 0.224 175.133 174.900 0.016 0.000 1.308 13 G CA 0.049 45.153 45.100 0.006 0.000 1.207 13 G HN 1.845 nan 8.290 nan 0.000 0.505 14 G N -2.689 106.126 108.800 0.024 0.000 2.757 14 G HA2 0.248 4.208 3.960 0.000 0.000 0.638 14 G HA3 0.248 4.208 3.960 0.000 0.000 0.638 14 G C 0.829 175.801 174.900 0.119 0.000 1.344 14 G CA 0.706 45.852 45.100 0.077 0.000 0.855 14 G HN 1.843 nan 8.290 nan 0.000 0.537 15 T N 0.237 114.892 114.554 0.168 0.000 2.915 15 T HA -0.053 4.297 4.350 0.000 0.000 0.269 15 T C 2.437 177.130 174.700 -0.011 0.000 1.071 15 T CA 1.533 63.709 62.100 0.126 0.000 1.132 15 T CB -0.152 68.815 68.868 0.165 0.000 0.878 15 T HN 0.618 nan 8.240 nan 0.000 0.479 16 I N 0.689 121.277 120.570 0.030 0.000 2.567 16 I HA -0.066 4.104 4.170 0.000 0.000 0.257 16 I C 1.622 177.737 176.117 -0.003 0.000 1.184 16 I CA 0.777 62.081 61.300 0.007 0.000 1.451 16 I CB -0.086 37.934 38.000 0.033 0.000 1.089 16 I HN 0.161 nan 8.210 nan 0.000 0.441 17 A N 0.200 123.028 122.820 0.013 0.000 2.637 17 A HA 0.566 4.887 4.320 0.000 0.000 0.293 17 A C 0.611 178.206 177.584 0.017 0.000 1.216 17 A CA 0.014 52.058 52.037 0.012 0.000 0.956 17 A CB -0.492 18.522 19.000 0.023 0.000 1.174 17 A HN 0.376 nan 8.150 nan 0.000 0.525 18 G N -0.153 108.643 108.800 -0.006 0.000 2.461 18 G HA2 0.566 4.527 3.960 0.000 0.000 0.329 18 G HA3 0.566 4.527 3.960 0.000 0.000 0.329 18 G C -0.213 174.664 174.900 -0.038 0.000 1.170 18 G CA 0.169 45.280 45.100 0.019 0.000 0.935 18 G HN 0.914 nan 8.290 nan 0.000 0.492 19 S N -1.464 114.253 115.700 0.027 0.000 2.556 19 S HA 0.864 5.334 4.470 0.000 0.000 0.271 19 S C -0.570 174.071 174.600 0.069 0.000 1.135 19 S CA -0.247 57.959 58.200 0.009 0.000 0.858 19 S CB 1.822 65.030 63.200 0.013 0.000 1.114 19 S HN 1.890 nan 8.310 nan 0.000 0.468 20 A N 0.692 123.538 122.820 0.044 0.000 2.527 20 A HA 0.947 5.267 4.320 0.000 0.000 0.293 20 A C 0.912 178.519 177.584 0.038 0.000 1.117 20 A CA -0.514 51.565 52.037 0.072 0.000 0.723 20 A CB 0.730 19.787 19.000 0.095 0.000 1.313 20 A HN 1.826 nan 8.150 nan 0.000 0.411 21 A N -0.025 122.818 122.820 0.038 0.000 1.972 21 A HA 0.282 4.602 4.320 0.000 0.000 0.219 21 A C 1.322 178.917 177.584 0.017 0.000 1.169 21 A CA 2.372 54.424 52.037 0.024 0.000 0.635 21 A CB -0.764 18.250 19.000 0.022 0.000 0.810 21 A HN 1.833 nan 8.150 nan 0.000 0.446 22 T N -6.124 108.442 114.554 0.020 0.000 2.907 22 T HA 0.559 4.909 4.350 0.000 0.000 0.290 22 T C 0.959 175.664 174.700 0.009 0.000 1.066 22 T CA 0.030 62.138 62.100 0.013 0.000 1.012 22 T CB 1.455 70.332 68.868 0.014 0.000 1.184 22 T HN 0.325 nan 8.240 nan 0.000 0.522 23 G N -0.113 108.689 108.800 0.003 0.000 2.650 23 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 23 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 23 G C 1.238 176.139 174.900 0.001 0.000 1.136 23 G CA 0.876 45.974 45.100 -0.003 0.000 0.789 23 G HN 0.992 nan 8.290 nan 0.000 0.536 24 T N -2.603 111.956 114.554 0.009 0.000 3.081 24 T HA 0.200 4.550 4.350 0.000 0.000 0.250 24 T C 1.058 175.773 174.700 0.026 0.000 1.100 24 T CA -0.126 61.982 62.100 0.014 0.000 1.038 24 T CB 0.164 69.040 68.868 0.013 0.000 0.962 24 T HN 0.259 nan 8.240 nan 0.000 0.516 25 Q N 2.537 122.358 119.800 0.035 0.000 2.361 25 Q HA 0.237 4.577 4.340 0.000 0.000 0.250 25 Q C 0.479 176.533 176.000 0.089 0.000 1.023 25 Q CA -0.098 55.744 55.803 0.065 0.000 0.915 25 Q CB 0.585 29.369 28.738 0.076 0.000 1.238 25 Q HN 0.524 nan 8.270 nan 0.000 0.451 26 T N -0.978 113.640 114.554 0.107 0.000 3.054 26 T HA 0.132 4.482 4.350 0.000 0.000 0.255 26 T C 0.475 175.362 174.700 0.311 0.000 1.035 26 T CA 0.230 62.407 62.100 0.128 0.000 0.941 26 T CB 0.257 69.167 68.868 0.069 0.000 1.026 26 T HN 0.554 nan 8.240 nan 0.000 0.533 27 T N -2.619 112.101 114.554 0.275 0.000 2.906 27 T HA 0.605 4.955 4.350 0.000 0.000 0.295 27 T C 0.910 175.632 174.700 0.038 0.000 1.075 27 T CA -0.145 62.058 62.100 0.171 0.000 1.005 27 T CB 1.280 70.185 68.868 0.061 0.000 1.136 27 T HN 0.763 nan 8.240 nan 0.000 0.498 28 G N 1.162 109.834 108.800 -0.213 0.000 2.225 28 G HA2 -0.236 3.725 3.960 0.000 0.000 0.267 28 G HA3 -0.236 3.725 3.960 0.000 0.000 0.267 28 G C -0.069 174.733 174.900 -0.164 0.000 1.024 28 G CA 0.842 45.819 45.100 -0.205 0.000 0.784 28 G HN 1.278 nan 8.290 nan 0.000 0.507 29 Y N -1.832 118.471 120.300 0.005 0.000 2.356 29 Y HA 0.747 5.297 4.550 0.000 0.000 0.341 29 Y C 0.795 176.698 175.900 0.005 0.000 1.343 29 Y CA -1.302 56.802 58.100 0.006 0.000 1.570 29 Y CB 0.823 39.288 38.460 0.009 0.000 1.558 29 Y HN 0.097 nan 8.280 nan 0.000 0.557 30 K N 1.311 121.863 120.400 0.254 0.000 2.281 30 K HA 0.645 4.965 4.320 0.000 0.000 0.272 30 K C -0.907 175.836 176.600 0.238 0.000 1.048 30 K CA -0.545 55.831 56.287 0.148 0.000 0.898 30 K CB 0.557 33.111 32.500 0.089 0.000 1.128 30 K HN 0.909 nan 8.250 nan 0.000 0.460 31 A N 2.596 125.530 122.820 0.190 0.000 2.322 31 A HA 0.507 4.828 4.320 0.000 0.000 0.269 31 A C 0.773 178.415 177.584 0.096 0.000 1.094 31 A CA 0.284 52.439 52.037 0.196 0.000 0.807 31 A CB 0.230 19.329 19.000 0.166 0.000 1.047 31 A HN 1.040 nan 8.150 nan 0.000 0.487 32 G N -0.218 108.627 108.800 0.076 0.000 2.314 32 G HA2 0.102 4.062 3.960 0.000 0.000 0.292 32 G HA3 0.102 4.062 3.960 0.000 0.000 0.292 32 G C 0.682 175.602 174.900 0.034 0.000 1.059 32 G CA 0.710 45.835 45.100 0.041 0.000 0.982 32 G HN 1.933 nan 8.290 nan 0.000 0.505 33 A N -1.318 121.525 122.820 0.039 0.000 2.140 33 A HA 0.696 5.017 4.320 0.000 0.000 0.209 33 A C 0.873 178.468 177.584 0.018 0.000 1.181 33 A CA 0.770 52.824 52.037 0.029 0.000 0.824 33 A CB 0.340 19.363 19.000 0.038 0.000 0.879 33 A HN 0.624 nan 8.150 nan 0.000 0.480 34 L N -0.203 121.030 121.223 0.016 0.000 2.334 34 L HA 0.626 4.966 4.340 0.000 0.000 0.275 34 L C 0.907 177.783 176.870 0.010 0.000 1.036 34 L CA -0.298 54.548 54.840 0.009 0.000 0.807 34 L CB 0.965 43.027 42.059 0.004 0.000 1.231 34 L HN 0.166 nan 8.230 nan 0.000 0.438 35 G N 0.289 109.093 108.800 0.007 0.000 2.539 35 G HA2 0.352 4.312 3.960 0.000 0.000 0.258 35 G HA3 0.352 4.312 3.960 0.000 0.000 0.258 35 G C 0.938 175.842 174.900 0.008 0.000 1.202 35 G CA -0.238 44.866 45.100 0.007 0.000 0.851 35 G HN 0.540 nan 8.290 nan 0.000 0.556 36 V N 0.465 120.385 119.914 0.011 0.000 2.332 36 V HA -0.155 3.965 4.120 0.000 0.000 0.248 36 V C 2.264 178.361 176.094 0.004 0.000 1.055 36 V CA 2.761 65.067 62.300 0.009 0.000 1.038 36 V CB -0.438 31.393 31.823 0.013 0.000 0.651 36 V HN 0.687 nan 8.190 nan 0.000 0.450 37 D N -0.519 119.883 120.400 0.004 0.000 2.218 37 D HA -0.113 4.527 4.640 0.000 0.000 0.204 37 D C 2.236 178.536 176.300 -0.000 0.000 0.976 37 D CA 1.744 55.744 54.000 0.001 0.000 0.853 37 D CB -0.328 40.473 40.800 0.001 0.000 0.939 37 D HN 0.495 nan 8.370 nan 0.000 0.481 38 T N 0.695 115.249 114.554 0.000 0.000 2.821 38 T HA -0.021 4.329 4.350 0.000 0.000 0.267 38 T C 2.158 176.856 174.700 -0.003 0.000 1.046 38 T CA 0.462 62.561 62.100 -0.002 0.000 1.139 38 T CB -0.049 68.819 68.868 -0.001 0.000 0.871 38 T HN 0.148 nan 8.240 nan 0.000 0.454 39 L N 0.201 121.423 121.223 -0.002 0.000 2.056 39 L HA 0.023 4.363 4.340 0.000 0.000 0.207 39 L C 2.429 179.296 176.870 -0.005 0.000 1.078 39 L CA 1.151 55.989 54.840 -0.004 0.000 0.749 39 L CB -0.581 41.477 42.059 -0.001 0.000 0.901 39 L HN 0.249 nan 8.230 nan 0.000 0.433 40 I N 0.217 120.785 120.570 -0.004 0.000 2.179 40 I HA -0.270 3.900 4.170 0.000 0.000 0.242 40 I C 2.110 178.224 176.117 -0.005 0.000 1.088 40 I CA 1.127 62.424 61.300 -0.005 0.000 1.357 40 I CB -0.407 37.591 38.000 -0.004 0.000 1.051 40 I HN 0.350 nan 8.210 nan 0.000 0.409 41 N N 1.219 119.916 118.700 -0.004 0.000 2.381 41 N HA -0.096 4.645 4.740 0.000 0.000 0.182 41 N C 1.767 177.274 175.510 -0.005 0.000 1.025 41 N CA 1.331 54.378 53.050 -0.004 0.000 0.888 41 N CB -0.281 38.203 38.487 -0.004 0.000 0.965 41 N HN 0.345 nan 8.380 nan 0.000 0.438 42 A N 0.380 123.197 122.820 -0.006 0.000 2.119 42 A HA 0.018 4.338 4.320 0.000 0.000 0.217 42 A C 1.029 178.608 177.584 -0.008 0.000 1.153 42 A CA 0.800 52.832 52.037 -0.008 0.000 0.692 42 A CB 0.014 19.009 19.000 -0.009 0.000 0.799 42 A HN 0.132 nan 8.150 nan 0.000 0.458 43 V N -4.527 115.383 119.914 -0.007 0.000 2.462 43 V HA 0.359 4.479 4.120 0.000 0.000 0.257 43 V C -2.453 173.637 176.094 -0.007 0.000 0.944 43 V CA -1.405 60.890 62.300 -0.008 0.000 0.903 43 V CB 0.949 32.767 31.823 -0.008 0.000 1.128 43 V HN 0.040 nan 8.190 nan 0.000 0.486 44 P HA -0.102 nan 4.420 nan 0.000 0.219 44 P C 1.625 178.922 177.300 -0.006 0.000 1.146 44 P CA 1.216 64.313 63.100 -0.006 0.000 0.808 44 P CB 0.313 32.011 31.700 -0.005 0.000 0.779 45 E N -0.295 119.901 120.200 -0.006 0.000 2.273 45 E HA -0.148 4.202 4.350 0.000 0.000 0.198 45 E C 1.907 178.503 176.600 -0.007 0.000 1.002 45 E CA 1.336 57.732 56.400 -0.007 0.000 0.828 45 E CB -0.724 28.972 29.700 -0.007 0.000 0.747 45 E HN 0.245 nan 8.360 nan 0.000 0.491 46 V N -0.841 119.069 119.914 -0.008 0.000 2.469 46 V HA -0.236 3.884 4.120 0.000 0.000 0.251 46 V C 1.943 178.033 176.094 -0.008 0.000 1.064 46 V CA 1.686 63.981 62.300 -0.008 0.000 1.066 46 V CB -0.632 31.186 31.823 -0.009 0.000 0.667 46 V HN 0.077 nan 8.190 nan 0.000 0.461 47 K N 0.610 121.006 120.400 -0.007 0.000 2.360 47 K HA -0.092 4.229 4.320 0.000 0.000 0.201 47 K C 1.997 178.594 176.600 -0.006 0.000 1.046 47 K CA 1.459 57.743 56.287 -0.006 0.000 0.945 47 K CB -0.218 32.279 32.500 -0.005 0.000 0.750 47 K HN 0.571 nan 8.250 nan 0.000 0.464 48 K N 0.229 120.625 120.400 -0.006 0.000 2.400 48 K HA 0.094 4.414 4.320 0.000 0.000 0.194 48 K C 1.570 178.166 176.600 -0.007 0.000 1.033 48 K CA 0.335 56.618 56.287 -0.006 0.000 1.021 48 K CB 0.344 32.840 32.500 -0.006 0.000 0.808 48 K HN 0.078 nan 8.250 nan 0.000 0.505 49 L N -0.170 121.048 121.223 -0.008 0.000 2.408 49 L HA 0.264 4.604 4.340 0.000 0.000 0.215 49 L C 0.646 177.512 176.870 -0.007 0.000 1.081 49 L CA -0.206 54.629 54.840 -0.008 0.000 0.840 49 L CB 0.351 42.404 42.059 -0.010 0.000 1.002 49 L HN 0.018 nan 8.230 nan 0.000 0.468 50 A N -0.757 122.059 122.820 -0.007 0.000 2.544 50 A HA 0.442 4.762 4.320 0.000 0.000 0.291 50 A C -1.448 176.132 177.584 -0.006 0.000 1.055 50 A CA -0.721 51.312 52.037 -0.006 0.000 0.651 50 A CB 0.719 19.715 19.000 -0.006 0.000 1.296 50 A HN 0.006 nan 8.150 nan 0.000 0.431 51 N N 1.240 119.937 118.700 -0.005 0.000 2.437 51 N HA 0.413 5.153 4.740 0.000 0.000 0.243 51 N C -0.089 175.417 175.510 -0.006 0.000 1.041 51 N CA 0.093 53.140 53.050 -0.005 0.000 0.940 51 N CB 1.320 39.804 38.487 -0.004 0.000 1.133 51 N HN 0.878 nan 8.380 nan 0.000 0.506 52 V N -0.034 119.877 119.914 -0.006 0.000 2.716 52 V HA 0.598 4.718 4.120 0.000 0.000 0.304 52 V C 0.008 176.098 176.094 -0.006 0.000 1.053 52 V CA -0.632 61.664 62.300 -0.007 0.000 0.984 52 V CB 1.595 33.413 31.823 -0.009 0.000 1.021 52 V HN 0.344 nan 8.190 nan 0.000 0.467 53 K N 2.667 123.064 120.400 -0.006 0.000 2.507 53 K HA 0.643 4.963 4.320 0.000 0.000 0.251 53 K C -0.194 176.405 176.600 -0.003 0.000 0.943 53 K CA -0.353 55.932 56.287 -0.003 0.000 0.794 53 K CB 2.321 34.820 32.500 -0.002 0.000 1.188 53 K HN 1.117 nan 8.250 nan 0.000 0.428 54 G N 1.750 110.551 108.800 0.000 0.000 2.348 54 G HA2 0.308 4.268 3.960 0.000 0.000 0.312 54 G HA3 0.308 4.268 3.960 0.000 0.000 0.312 54 G C -1.048 173.859 174.900 0.011 0.000 1.126 54 G CA -0.156 44.946 45.100 0.003 0.000 0.865 54 G HN 0.596 nan 8.290 nan 0.000 0.474 55 E N 1.107 121.319 120.200 0.020 0.000 2.246 55 E HA 0.276 4.626 4.350 0.000 0.000 0.266 55 E C -0.955 175.681 176.600 0.059 0.000 0.880 55 E CA -0.744 55.679 56.400 0.037 0.000 0.762 55 E CB 1.693 31.420 29.700 0.045 0.000 1.180 55 E HN 0.328 nan 8.360 nan 0.000 0.416 56 Q N 4.375 124.207 119.800 0.054 0.000 2.389 56 Q HA 0.168 4.508 4.340 0.000 0.000 0.244 56 Q C -0.340 175.713 176.000 0.088 0.000 1.056 56 Q CA 0.012 55.852 55.803 0.061 0.000 0.908 56 Q CB 0.278 29.030 28.738 0.022 0.000 1.273 56 Q HN 0.701 nan 8.270 nan 0.000 0.471 57 F N 2.164 122.107 119.950 -0.013 0.000 2.187 57 F HA 0.102 4.629 4.527 0.001 0.000 0.295 57 F C 0.397 176.191 175.800 -0.010 0.000 1.091 57 F CA 1.087 59.081 58.000 -0.009 0.000 1.308 57 F CB 0.416 39.413 39.000 -0.006 0.000 1.030 57 F HN 0.545 nan 8.300 nan 0.000 0.487 58 S N -1.012 114.718 115.700 0.050 0.000 2.655 58 S HA 0.368 4.838 4.470 0.000 0.000 0.266 58 S C -1.439 173.177 174.600 0.026 0.000 1.149 58 S CA -1.008 57.165 58.200 -0.044 0.000 0.818 58 S CB 1.428 64.615 63.200 -0.023 0.000 1.130 58 S HN 0.114 nan 8.310 nan 0.000 0.476 59 N N 0.799 119.499 118.700 -0.001 0.000 2.751 59 N HA 0.443 5.184 4.740 0.000 0.000 0.238 59 N C -1.092 174.416 175.510 -0.002 0.000 1.351 59 N CA -0.135 52.919 53.050 0.006 0.000 0.751 59 N CB 0.919 39.408 38.487 0.003 0.000 1.342 59 N HN 0.907 nan 8.380 nan 0.000 0.540 60 M N -0.322 119.274 119.600 -0.007 0.000 2.667 60 M HA 0.847 5.328 4.480 0.000 0.000 0.286 60 M C -0.844 175.444 176.300 -0.020 0.000 1.270 60 M CA -1.105 54.187 55.300 -0.014 0.000 0.826 60 M CB 1.700 34.289 32.600 -0.018 0.000 1.743 60 M HN 0.054 nan 8.290 nan 0.000 0.460 61 A N 1.222 124.036 122.820 -0.011 0.000 2.401 61 A HA 0.455 4.775 4.320 0.000 0.000 0.259 61 A C 1.032 178.602 177.584 -0.023 0.000 1.103 61 A CA -0.039 51.997 52.037 -0.003 0.000 0.789 61 A CB 0.149 19.147 19.000 -0.004 0.000 1.035 61 A HN 1.084 nan 8.150 nan 0.000 0.491 62 S N 1.491 117.174 115.700 -0.027 0.000 2.469 62 S HA -0.165 4.305 4.470 0.000 0.000 0.238 62 S C 1.310 175.930 174.600 0.034 0.000 0.998 62 S CA 1.214 59.397 58.200 -0.028 0.000 0.957 62 S CB -0.302 62.927 63.200 0.049 0.000 0.764 62 S HN 0.843 nan 8.310 nan 0.000 0.514 63 E N 1.694 121.909 120.200 0.024 0.000 2.333 63 E HA -0.122 4.228 4.350 0.000 0.000 0.198 63 E C 0.761 177.367 176.600 0.009 0.000 1.007 63 E CA 0.762 57.173 56.400 0.018 0.000 0.845 63 E CB -0.553 29.147 29.700 0.000 0.000 0.766 63 E HN 0.554 nan 8.360 nan 0.000 0.507 64 N N 0.362 119.064 118.700 0.003 0.000 2.236 64 N HA 0.066 4.806 4.740 0.000 0.000 0.196 64 N C 0.143 175.658 175.510 0.008 0.000 1.114 64 N CA -0.153 52.897 53.050 0.000 0.000 0.859 64 N CB 0.130 38.613 38.487 -0.008 0.000 0.982 64 N HN 0.182 nan 8.380 nan 0.000 0.493 65 M N 1.824 121.436 119.600 0.019 0.000 2.239 65 M HA 0.042 4.522 4.480 0.000 0.000 0.348 65 M C 0.140 176.458 176.300 0.030 0.000 1.239 65 M CA 0.064 55.389 55.300 0.041 0.000 1.114 65 M CB 0.315 32.971 32.600 0.093 0.000 1.641 65 M HN 0.104 nan 8.290 nan 0.000 0.453 66 T N 1.600 116.164 114.554 0.018 0.000 2.924 66 T HA 0.669 5.019 4.350 0.000 0.000 0.291 66 T C 0.980 175.650 174.700 -0.051 0.000 1.045 66 T CA -0.562 61.532 62.100 -0.009 0.000 1.015 66 T CB 1.368 70.233 68.868 -0.005 0.000 1.103 66 T HN 0.717 nan 8.240 nan 0.000 0.496 67 G N 0.821 109.576 108.800 -0.074 0.000 2.469 67 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 67 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 67 G C 0.974 175.776 174.900 -0.164 0.000 1.150 67 G CA 0.935 45.941 45.100 -0.156 0.000 0.763 67 G HN 0.797 nan 8.290 nan 0.000 0.561 68 D N 0.045 120.403 120.400 -0.069 0.000 2.144 68 D HA -0.076 4.565 4.640 0.000 0.000 0.199 68 D C 2.714 179.004 176.300 -0.015 0.000 0.984 68 D CA 0.733 54.711 54.000 -0.036 0.000 0.834 68 D CB -0.335 40.461 40.800 -0.007 0.000 0.955 68 D HN 0.265 nan 8.370 nan 0.000 0.465 69 V N 0.483 120.400 119.914 0.006 0.000 2.488 69 V HA -0.133 3.987 4.120 0.000 0.000 0.246 69 V C 2.586 178.746 176.094 0.110 0.000 1.046 69 V CA 0.689 63.053 62.300 0.107 0.000 1.053 69 V CB -0.198 31.701 31.823 0.126 0.000 0.679 69 V HN 0.045 nan 8.190 nan 0.000 0.458 70 V N -0.121 119.749 119.914 -0.074 0.000 2.407 70 V HA -0.253 3.867 4.120 0.000 0.000 0.248 70 V C 2.286 178.174 176.094 -0.344 0.000 1.055 70 V CA 1.897 64.060 62.300 -0.229 0.000 1.049 70 V CB -0.458 31.093 31.823 -0.453 0.000 0.662 70 V HN 0.475 nan 8.190 nan 0.000 0.455 71 L N -0.303 120.710 121.223 -0.351 0.000 2.017 71 L HA -0.215 4.126 4.340 0.000 0.000 0.208 71 L C 2.664 179.560 176.870 0.044 0.000 1.073 71 L CA 1.853 56.603 54.840 -0.150 0.000 0.745 71 L CB -0.276 41.749 42.059 -0.056 0.000 0.894 71 L HN 0.279 nan 8.230 nan 0.000 0.432 72 K N -0.617 119.839 120.400 0.094 0.000 2.147 72 K HA -0.215 4.105 4.320 0.000 0.000 0.205 72 K C 1.922 178.629 176.600 0.178 0.000 1.049 72 K CA 1.204 57.610 56.287 0.198 0.000 0.936 72 K CB -0.206 32.472 32.500 0.296 0.000 0.722 72 K HN 0.177 nan 8.250 nan 0.000 0.446 73 L N 0.926 122.146 121.223 -0.005 0.000 2.046 73 L HA -0.169 4.171 4.340 0.000 0.000 0.208 73 L C 2.367 179.144 176.870 -0.155 0.000 1.077 73 L CA 1.768 56.335 54.840 -0.456 0.000 0.747 73 L CB -0.767 40.970 42.059 -0.536 0.000 0.896 73 L HN 0.046 nan 8.230 nan 0.000 0.432 74 S N -1.209 114.505 115.700 0.023 0.000 2.368 74 S HA -0.244 4.227 4.470 0.000 0.000 0.225 74 S C 1.937 176.586 174.600 0.083 0.000 1.030 74 S CA 1.584 59.859 58.200 0.126 0.000 0.999 74 S CB -0.244 63.159 63.200 0.340 0.000 0.844 74 S HN 0.697 nan 8.310 nan 0.000 0.459 75 Q N -0.080 119.775 119.800 0.091 0.000 2.119 75 Q HA -0.069 4.272 4.340 0.000 0.000 0.201 75 Q C 2.389 178.424 176.000 0.058 0.000 0.972 75 Q CA 1.379 57.229 55.803 0.078 0.000 0.847 75 Q CB -0.190 28.602 28.738 0.091 0.000 0.903 75 Q HN 0.336 nan 8.270 nan 0.000 0.433 76 R N 0.682 121.214 120.500 0.054 0.000 2.090 76 R HA -0.071 4.269 4.340 0.000 0.000 0.228 76 R C 1.897 178.200 176.300 0.005 0.000 1.110 76 R CA 1.098 57.228 56.100 0.050 0.000 0.973 76 R CB -0.627 29.729 30.300 0.094 0.000 0.869 76 R HN 0.084 nan 8.270 nan 0.000 0.440 77 V N 1.572 121.468 119.914 -0.031 0.000 2.407 77 V HA -0.222 3.898 4.120 0.000 0.000 0.248 77 V C 1.946 178.036 176.094 -0.007 0.000 1.055 77 V CA 1.994 64.271 62.300 -0.038 0.000 1.049 77 V CB -0.639 31.151 31.823 -0.054 0.000 0.662 77 V HN 0.400 nan 8.190 nan 0.000 0.455 78 N N 0.101 118.808 118.700 0.011 0.000 2.166 78 N HA -0.170 4.570 4.740 0.000 0.000 0.186 78 N C 1.848 177.366 175.510 0.014 0.000 1.019 78 N CA 1.473 54.532 53.050 0.015 0.000 0.856 78 N CB -0.104 38.398 38.487 0.025 0.000 0.993 78 N HN 0.630 nan 8.380 nan 0.000 0.426 79 E N 0.674 120.886 120.200 0.019 0.000 2.047 79 E HA -0.097 4.253 4.350 0.000 0.000 0.191 79 E C 2.175 178.782 176.600 0.012 0.000 0.987 79 E CA 0.627 57.038 56.400 0.019 0.000 0.799 79 E CB -0.108 29.609 29.700 0.028 0.000 0.752 79 E HN 0.282 nan 8.360 nan 0.000 0.449 80 L N 0.436 121.664 121.223 0.007 0.000 2.017 80 L HA -0.212 4.128 4.340 0.000 0.000 0.208 80 L C 2.318 179.187 176.870 -0.002 0.000 1.073 80 L CA 0.621 55.462 54.840 0.001 0.000 0.745 80 L CB -0.299 41.755 42.059 -0.008 0.000 0.894 80 L HN 0.165 nan 8.230 nan 0.000 0.432 81 L N -0.191 121.029 121.223 -0.004 0.000 2.353 81 L HA -0.111 4.229 4.340 0.000 0.000 0.220 81 L C 2.546 179.416 176.870 -0.000 0.000 1.133 81 L CA 1.627 56.466 54.840 -0.003 0.000 0.798 81 L CB -1.263 40.795 42.059 -0.002 0.000 0.922 81 L HN 0.170 nan 8.230 nan 0.000 0.445 82 A N -1.038 121.783 122.820 0.002 0.000 2.119 82 A HA -0.038 4.282 4.320 0.000 0.000 0.216 82 A C 1.376 178.961 177.584 0.002 0.000 1.152 82 A CA 0.181 52.219 52.037 0.003 0.000 0.708 82 A CB -0.295 18.708 19.000 0.005 0.000 0.805 82 A HN 0.281 nan 8.150 nan 0.000 0.460 83 R N 0.448 120.949 120.500 0.002 0.000 2.490 83 R HA 0.188 4.528 4.340 0.000 0.000 0.280 83 R C -0.254 176.046 176.300 0.000 0.000 1.077 83 R CA -0.276 55.825 56.100 0.002 0.000 1.065 83 R CB 0.424 30.725 30.300 0.002 0.000 1.003 83 R HN 0.151 nan 8.270 nan 0.000 0.470 84 D N 1.278 121.678 120.400 0.000 0.000 2.224 84 D HA -0.128 4.512 4.640 0.000 0.000 0.205 84 D C 0.832 177.132 176.300 -0.001 0.000 0.965 84 D CA 1.220 55.220 54.000 -0.001 0.000 0.852 84 D CB 0.027 40.827 40.800 -0.000 0.000 0.947 84 D HN 0.576 nan 8.370 nan 0.000 0.494 85 D N -0.178 120.221 120.400 -0.001 0.000 2.325 85 D HA -0.028 4.612 4.640 0.000 0.000 0.234 85 D C -0.151 176.148 176.300 -0.002 0.000 1.122 85 D CA -0.054 53.946 54.000 -0.001 0.000 0.850 85 D CB -0.038 40.762 40.800 -0.000 0.000 0.921 85 D HN -0.104 nan 8.370 nan 0.000 0.513 86 V N 1.152 121.064 119.914 -0.003 0.000 2.443 86 V HA 0.159 4.279 4.120 0.000 0.000 0.293 86 V C 0.089 176.180 176.094 -0.005 0.000 1.021 86 V CA -0.708 61.589 62.300 -0.005 0.000 0.848 86 V CB 2.011 33.831 31.823 -0.006 0.000 0.998 86 V HN -0.067 nan 8.190 nan 0.000 0.424 87 D N 3.242 123.639 120.400 -0.005 0.000 2.366 87 D HA 0.286 4.926 4.640 0.000 0.000 0.205 87 D C 0.818 177.116 176.300 -0.004 0.000 1.022 87 D CA 1.013 55.011 54.000 -0.003 0.000 0.868 87 D CB 1.619 42.418 40.800 -0.001 0.000 0.953 87 D HN 0.729 nan 8.370 nan 0.000 0.514 88 G N -0.416 108.378 108.800 -0.008 0.000 2.523 88 G HA2 0.445 4.405 3.960 0.000 0.000 0.291 88 G HA3 0.445 4.405 3.960 0.000 0.000 0.291 88 G C -1.854 173.030 174.900 -0.026 0.000 1.450 88 G CA -0.476 44.616 45.100 -0.012 0.000 0.790 88 G HN -0.074 nan 8.290 nan 0.000 0.496 89 V N -0.003 119.886 119.914 -0.041 0.000 2.638 89 V HA 0.636 4.756 4.120 0.000 0.000 0.306 89 V C -0.402 175.630 176.094 -0.102 0.000 1.052 89 V CA -0.751 61.506 62.300 -0.072 0.000 0.885 89 V CB 1.766 33.534 31.823 -0.093 0.000 0.999 89 V HN 0.681 nan 8.190 nan 0.000 0.424 90 V N 6.033 125.883 119.914 -0.106 0.000 2.417 90 V HA 0.535 4.655 4.120 0.000 0.000 0.291 90 V C -0.304 175.678 176.094 -0.186 0.000 1.024 90 V CA -0.361 61.865 62.300 -0.124 0.000 0.861 90 V CB 1.766 33.548 31.823 -0.069 0.000 0.985 90 V HN 0.692 nan 8.190 nan 0.000 0.436 91 I N 4.604 124.988 120.570 -0.310 0.000 2.382 91 I HA 0.323 4.493 4.170 0.000 0.000 0.285 91 I C 0.510 176.518 176.117 -0.182 0.000 1.007 91 I CA -0.370 60.700 61.300 -0.383 0.000 1.142 91 I CB 2.010 39.446 38.000 -0.939 0.000 1.289 91 I HN 0.672 nan 8.210 nan 0.000 0.453 92 T N 2.345 116.870 114.554 -0.048 0.000 2.869 92 T HA 0.355 4.705 4.350 0.000 0.000 0.295 92 T C -0.406 174.391 174.700 0.161 0.000 0.987 92 T CA -0.302 61.829 62.100 0.052 0.000 1.109 92 T CB 1.179 70.067 68.868 0.033 0.000 0.932 92 T HN 0.553 nan 8.240 nan 0.000 0.518 93 H N 0.669 119.799 119.070 0.101 0.000 3.046 93 H HA 0.439 4.996 4.556 0.001 0.000 0.361 93 H C 0.190 175.599 175.328 0.136 0.000 1.235 93 H CA -0.389 55.751 56.048 0.154 0.000 1.146 93 H CB 1.759 31.700 29.762 0.298 0.000 1.859 93 H HN 1.041 nan 8.280 nan 0.000 0.548 94 G N 0.706 109.575 108.800 0.116 0.000 2.491 94 G HA2 0.124 4.084 3.960 0.000 0.000 0.242 94 G HA3 0.124 4.084 3.960 0.000 0.000 0.242 94 G C 1.183 176.297 174.900 0.358 0.000 1.266 94 G CA 0.328 45.543 45.100 0.192 0.000 0.844 94 G HN 0.683 nan 8.290 nan 0.000 0.571 95 T N -0.702 114.039 114.554 0.311 0.000 2.867 95 T HA -0.129 4.221 4.350 0.000 0.000 0.268 95 T C 1.523 176.445 174.700 0.369 0.000 1.057 95 T CA 1.648 64.002 62.100 0.424 0.000 1.136 95 T CB -0.149 68.991 68.868 0.453 0.000 0.874 95 T HN 0.369 nan 8.240 nan 0.000 0.466 96 D N 2.309 122.846 120.400 0.227 0.000 2.123 96 D HA -0.071 4.570 4.640 0.000 0.000 0.196 96 D C 2.029 178.412 176.300 0.138 0.000 0.992 96 D CA 2.081 56.166 54.000 0.141 0.000 0.833 96 D CB -0.473 40.379 40.800 0.086 0.000 0.954 96 D HN 0.740 nan 8.370 nan 0.000 0.455 97 T N -2.689 111.977 114.554 0.188 0.000 3.231 97 T HA 0.211 4.562 4.350 0.000 0.000 0.292 97 T C 1.388 176.122 174.700 0.057 0.000 1.001 97 T CA -0.243 61.935 62.100 0.131 0.000 0.920 97 T CB 0.133 69.081 68.868 0.134 0.000 1.140 97 T HN -0.071 nan 8.240 nan 0.000 0.525 98 V N 2.588 122.526 119.914 0.039 0.000 2.490 98 V HA -0.180 3.940 4.120 0.000 0.000 0.250 98 V C 2.597 178.449 176.094 -0.403 0.000 1.061 98 V CA 2.632 64.712 62.300 -0.368 0.000 1.064 98 V CB -0.394 31.322 31.823 -0.178 0.000 0.670 98 V HN 0.810 nan 8.190 nan 0.000 0.461 99 E N -0.732 119.377 120.200 -0.151 0.000 2.204 99 E HA -0.287 4.064 4.350 0.000 0.000 0.195 99 E C 1.856 178.251 176.600 -0.342 0.000 0.990 99 E CA 1.743 58.023 56.400 -0.199 0.000 0.821 99 E CB -0.342 29.317 29.700 -0.069 0.000 0.750 99 E HN 0.762 nan 8.360 nan 0.000 0.477 100 E N 0.957 121.002 120.200 -0.259 0.000 2.051 100 E HA -0.056 4.294 4.350 0.000 0.000 0.189 100 E C 2.242 178.768 176.600 -0.123 0.000 0.979 100 E CA 1.172 57.471 56.400 -0.168 0.000 0.803 100 E CB 0.103 29.753 29.700 -0.084 0.000 0.761 100 E HN 0.151 nan 8.360 nan 0.000 0.451 101 S N 0.851 116.408 115.700 -0.239 0.000 2.368 101 S HA -0.152 4.318 4.470 0.000 0.000 0.224 101 S C 2.127 176.498 174.600 -0.382 0.000 1.029 101 S CA 0.980 59.036 58.200 -0.239 0.000 0.988 101 S CB -0.217 62.800 63.200 -0.305 0.000 0.838 101 S HN 0.365 nan 8.310 nan 0.000 0.462 102 A N 0.615 122.902 122.820 -0.889 0.000 1.902 102 A HA -0.133 4.188 4.320 0.000 0.000 0.217 102 A C 2.002 179.482 177.584 -0.174 0.000 1.181 102 A CA 1.585 53.048 52.037 -0.956 0.000 0.623 102 A CB -0.950 17.452 19.000 -0.996 0.000 0.818 102 A HN 0.551 nan 8.150 nan 0.000 0.443 103 Y N -0.892 119.278 120.300 -0.218 0.000 2.293 103 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 103 Y C 1.881 177.799 175.900 0.030 0.000 1.137 103 Y CA 0.961 59.027 58.100 -0.055 0.000 1.202 103 Y CB -0.651 37.792 38.460 -0.027 0.000 0.990 103 Y HN 0.362 nan 8.280 nan 0.000 0.537 104 F N -0.379 119.480 119.950 -0.151 0.000 2.102 104 F HA -0.217 4.310 4.527 0.000 0.000 0.298 104 F C 1.841 177.569 175.800 -0.120 0.000 1.105 104 F CA 1.604 59.484 58.000 -0.200 0.000 1.239 104 F CB -0.483 38.446 39.000 -0.118 0.000 0.991 104 F HN 0.018 nan 8.300 nan 0.000 0.474 105 L N -0.154 121.198 121.223 0.215 0.000 2.141 105 L HA -0.192 4.148 4.340 0.000 0.000 0.209 105 L C 2.307 179.225 176.870 0.081 0.000 1.094 105 L CA 1.754 56.703 54.840 0.181 0.000 0.763 105 L CB -1.308 40.945 42.059 0.323 0.000 0.908 105 L HN 0.254 nan 8.230 nan 0.000 0.437 106 H N -0.469 118.590 119.070 -0.019 0.000 2.390 106 H HA -0.157 4.399 4.556 0.000 0.000 0.298 106 H C 1.906 177.208 175.328 -0.044 0.000 1.106 106 H CA 1.825 57.869 56.048 -0.007 0.000 1.297 106 H CB 0.021 29.816 29.762 0.055 0.000 1.375 106 H HN 0.278 nan 8.280 nan 0.000 0.509 107 L N -0.766 120.338 121.223 -0.198 0.000 2.477 107 L HA 0.068 4.408 4.340 0.000 0.000 0.220 107 L C 1.875 178.619 176.870 -0.210 0.000 1.106 107 L CA 1.131 55.816 54.840 -0.257 0.000 0.851 107 L CB 0.137 41.860 42.059 -0.559 0.000 0.994 107 L HN 0.456 nan 8.230 nan 0.000 0.462 108 T N -5.089 109.318 114.554 -0.245 0.000 2.975 108 T HA 0.200 4.550 4.350 0.000 0.000 0.257 108 T C 0.557 175.224 174.700 -0.056 0.000 1.003 108 T CA -0.143 61.852 62.100 -0.175 0.000 0.932 108 T CB 0.078 68.770 68.868 -0.292 0.000 1.087 108 T HN -0.116 nan 8.240 nan 0.000 0.512 109 V N 3.505 123.404 119.914 -0.024 0.000 2.439 109 V HA 0.267 4.387 4.120 0.000 0.000 0.271 109 V C 0.383 176.475 176.094 -0.003 0.000 1.040 109 V CA -0.423 61.882 62.300 0.008 0.000 1.002 109 V CB 0.679 32.522 31.823 0.034 0.000 1.000 109 V HN 0.296 nan 8.190 nan 0.000 0.477 110 K N 3.651 124.049 120.400 -0.004 0.000 3.001 110 K HA 0.345 4.665 4.320 0.000 0.000 0.257 110 K C 0.039 176.636 176.600 -0.005 0.000 1.290 110 K CA 0.156 56.436 56.287 -0.011 0.000 1.252 110 K CB 0.521 33.013 32.500 -0.013 0.000 1.656 110 K HN 0.613 nan 8.250 nan 0.000 0.351 111 S N -0.108 115.594 115.700 0.002 0.000 2.547 111 S HA 0.273 4.743 4.470 0.000 0.000 0.270 111 S C -0.637 173.972 174.600 0.015 0.000 1.150 111 S CA -0.604 57.599 58.200 0.004 0.000 0.850 111 S CB 1.320 64.523 63.200 0.005 0.000 1.118 111 S HN 0.175 nan 8.310 nan 0.000 0.461 112 D N 1.614 122.020 120.400 0.011 0.000 2.339 112 D HA 0.201 4.841 4.640 0.000 0.000 0.217 112 D C -0.042 176.267 176.300 0.014 0.000 1.050 112 D CA 0.383 54.394 54.000 0.019 0.000 0.856 112 D CB 0.254 41.059 40.800 0.008 0.000 0.922 112 D HN 0.425 nan 8.370 nan 0.000 0.518 113 K N 1.574 121.980 120.400 0.009 0.000 2.382 113 K HA 0.181 4.501 4.320 0.000 0.000 0.275 113 K C -2.462 174.145 176.600 0.012 0.000 1.009 113 K CA -1.406 54.885 56.287 0.007 0.000 0.970 113 K CB 0.320 32.822 32.500 0.002 0.000 0.934 113 K HN -0.122 nan 8.250 nan 0.000 0.479 114 P HA -0.031 nan 4.420 nan 0.000 0.264 114 P C -1.051 176.256 177.300 0.013 0.000 1.193 114 P CA -0.019 63.094 63.100 0.021 0.000 0.763 114 P CB 0.536 32.253 31.700 0.029 0.000 0.810 115 V N 5.314 125.244 119.914 0.028 0.000 2.380 115 V HA 0.238 4.359 4.120 0.000 0.000 0.286 115 V C -0.149 175.974 176.094 0.049 0.000 1.015 115 V CA -0.511 61.796 62.300 0.012 0.000 0.834 115 V CB 1.950 33.802 31.823 0.050 0.000 1.009 115 V HN 0.195 nan 8.190 nan 0.000 0.428 116 V N 5.615 125.521 119.914 -0.013 0.000 2.378 116 V HA 0.495 4.615 4.120 0.000 0.000 0.288 116 V C -0.426 175.652 176.094 -0.027 0.000 1.016 116 V CA -0.555 61.764 62.300 0.033 0.000 0.840 116 V CB 1.426 33.261 31.823 0.019 0.000 0.994 116 V HN 0.610 nan 8.190 nan 0.000 0.431 117 F N 3.696 123.618 119.950 -0.047 0.000 2.399 117 F HA 0.611 5.138 4.527 0.000 0.000 0.342 117 F C 0.316 176.069 175.800 -0.077 0.000 1.106 117 F CA -0.044 57.917 58.000 -0.065 0.000 1.196 117 F CB 1.689 40.620 39.000 -0.116 0.000 1.163 117 F HN 0.309 nan 8.300 nan 0.000 0.547 118 V N 2.625 122.593 119.914 0.089 0.000 2.876 118 V HA 0.948 5.069 4.120 0.000 0.000 0.312 118 V C -1.055 175.071 176.094 0.053 0.000 1.085 118 V CA -0.377 61.941 62.300 0.030 0.000 0.945 118 V CB 1.671 33.497 31.823 0.004 0.000 1.017 118 V HN 1.003 nan 8.190 nan 0.000 0.428 119 A N 4.111 126.941 122.820 0.016 0.000 2.533 119 A HA 1.089 5.410 4.320 0.000 0.000 0.293 119 A C -0.832 176.790 177.584 0.063 0.000 1.228 119 A CA -0.261 51.813 52.037 0.062 0.000 0.689 119 A CB 1.692 20.733 19.000 0.068 0.000 1.303 119 A HN 2.312 nan 8.150 nan 0.000 0.444 120 A N -0.658 122.221 122.820 0.099 0.000 2.547 120 A HA 0.617 4.937 4.320 0.000 0.000 0.297 120 A C -0.184 177.467 177.584 0.112 0.000 1.056 120 A CA -0.402 51.683 52.037 0.080 0.000 0.688 120 A CB 1.037 20.052 19.000 0.025 0.000 1.282 120 A HN 0.688 nan 8.150 nan 0.000 0.400 121 M N 0.420 120.083 119.600 0.106 0.000 2.509 121 M HA 0.171 4.651 4.480 0.000 0.000 0.250 121 M C 0.568 176.901 176.300 0.056 0.000 1.132 121 M CA 1.015 56.386 55.300 0.119 0.000 1.080 121 M CB -0.552 32.120 32.600 0.119 0.000 1.408 121 M HN 0.690 nan 8.290 nan 0.000 0.484 122 R N 0.797 121.281 120.500 -0.027 0.000 2.670 122 R HA 0.424 4.764 4.340 0.000 0.000 0.289 122 R C -2.388 173.756 176.300 -0.260 0.000 0.965 122 R CA -1.690 54.334 56.100 -0.127 0.000 0.899 122 R CB 1.524 31.784 30.300 -0.066 0.000 1.173 122 R HN -0.057 nan 8.270 nan 0.000 0.456 123 P HA -0.029 nan 4.420 nan 0.000 0.272 123 P C 0.010 177.180 177.300 -0.217 0.000 1.230 123 P CA 0.103 62.916 63.100 -0.479 0.000 0.788 123 P CB 0.838 32.127 31.700 -0.685 0.000 0.949 124 A N 2.347 125.079 122.820 -0.146 0.000 2.032 124 A HA -0.171 4.149 4.320 0.000 0.000 0.221 124 A C 1.836 179.381 177.584 -0.066 0.000 1.165 124 A CA 2.423 54.411 52.037 -0.081 0.000 0.645 124 A CB -1.842 17.126 19.000 -0.052 0.000 0.807 124 A HN 0.694 nan 8.150 nan 0.000 0.453 125 T N -2.736 111.773 114.554 -0.075 0.000 3.100 125 T HA 0.526 4.877 4.350 0.000 0.000 0.253 125 T C 0.794 175.466 174.700 -0.046 0.000 1.118 125 T CA 0.389 62.460 62.100 -0.048 0.000 1.058 125 T CB -0.366 68.481 68.868 -0.034 0.000 0.953 125 T HN 0.610 nan 8.240 nan 0.000 0.515 126 A N 1.388 124.167 122.820 -0.068 0.000 2.351 126 A HA 0.599 4.920 4.320 0.000 0.000 0.257 126 A C 0.315 177.879 177.584 -0.033 0.000 1.087 126 A CA -0.735 51.271 52.037 -0.052 0.000 0.798 126 A CB -0.131 18.825 19.000 -0.073 0.000 1.033 126 A HN 0.545 nan 8.150 nan 0.000 0.488 127 I N 1.290 121.849 120.570 -0.020 0.000 2.618 127 I HA 0.016 4.186 4.170 0.000 0.000 0.284 127 I C 0.778 176.887 176.117 -0.014 0.000 1.146 127 I CA 0.756 62.048 61.300 -0.013 0.000 1.425 127 I CB 0.410 38.406 38.000 -0.006 0.000 1.383 127 I HN 0.815 nan 8.210 nan 0.000 0.562 128 S N 3.681 119.374 115.700 -0.012 0.000 3.682 128 S HA -0.182 4.288 4.470 0.000 0.000 0.354 128 S C 0.355 174.946 174.600 -0.015 0.000 1.034 128 S CA 0.360 58.554 58.200 -0.010 0.000 1.084 128 S CB -1.157 62.040 63.200 -0.005 0.000 0.903 128 S HN 0.898 nan 8.310 nan 0.000 0.470 129 A N 1.432 124.239 122.820 -0.023 0.000 2.520 129 A HA 0.343 4.663 4.320 0.000 0.000 0.245 129 A C 1.283 178.854 177.584 -0.020 0.000 1.072 129 A CA 0.373 52.390 52.037 -0.033 0.000 0.761 129 A CB 0.248 19.222 19.000 -0.044 0.000 1.004 129 A HN 0.571 nan 8.150 nan 0.000 0.499 130 D N 2.769 123.160 120.400 -0.015 0.000 2.333 130 D HA -0.028 4.612 4.640 0.000 0.000 0.208 130 D C 1.505 177.803 176.300 -0.003 0.000 0.984 130 D CA 1.000 54.999 54.000 -0.002 0.000 0.873 130 D CB -0.717 40.091 40.800 0.015 0.000 0.935 130 D HN 0.559 nan 8.370 nan 0.000 0.521 131 G N 2.062 110.856 108.800 -0.010 0.000 2.476 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 131 G C -0.532 174.363 174.900 -0.008 0.000 1.164 131 G CA 0.760 45.855 45.100 -0.007 0.000 0.768 131 G HN 0.338 nan 8.290 nan 0.000 0.560 132 P HA -0.136 nan 4.420 nan 0.000 0.214 132 P C 2.017 179.311 177.300 -0.010 0.000 1.163 132 P CA 1.419 64.513 63.100 -0.011 0.000 0.889 132 P CB -0.093 31.600 31.700 -0.012 0.000 0.790 133 M N -0.788 118.807 119.600 -0.010 0.000 2.175 133 M HA -0.078 4.402 4.480 0.000 0.000 0.264 133 M C 1.426 177.719 176.300 -0.012 0.000 1.063 133 M CA 1.727 57.021 55.300 -0.011 0.000 1.119 133 M CB -1.141 31.453 32.600 -0.010 0.000 1.377 133 M HN -0.205 nan 8.290 nan 0.000 0.415 134 N N 0.258 118.953 118.700 -0.009 0.000 2.166 134 N HA -0.142 4.598 4.740 0.000 0.000 0.186 134 N C 1.667 177.170 175.510 -0.012 0.000 1.019 134 N CA 1.406 54.450 53.050 -0.011 0.000 0.856 134 N CB -0.689 37.797 38.487 -0.003 0.000 0.993 134 N HN 0.350 nan 8.380 nan 0.000 0.426 135 L N 0.810 122.027 121.223 -0.009 0.000 2.027 135 L HA -0.031 4.310 4.340 0.000 0.000 0.206 135 L C 1.865 178.727 176.870 -0.013 0.000 1.074 135 L CA 1.239 56.072 54.840 -0.010 0.000 0.745 135 L CB -0.766 41.288 42.059 -0.008 0.000 0.898 135 L HN -0.030 nan 8.230 nan 0.000 0.433 136 L N -0.169 121.046 121.223 -0.013 0.000 2.042 136 L HA -0.224 4.116 4.340 0.000 0.000 0.210 136 L C 2.535 179.395 176.870 -0.016 0.000 1.076 136 L CA 1.776 56.608 54.840 -0.014 0.000 0.749 136 L CB -0.922 41.130 42.059 -0.013 0.000 0.893 136 L HN 0.369 nan 8.230 nan 0.000 0.432 137 E N -0.905 119.283 120.200 -0.019 0.000 2.077 137 E HA -0.213 4.137 4.350 0.000 0.000 0.193 137 E C 2.283 178.870 176.600 -0.022 0.000 0.989 137 E CA 1.039 57.424 56.400 -0.025 0.000 0.800 137 E CB -0.232 29.449 29.700 -0.031 0.000 0.746 137 E HN 0.524 nan 8.360 nan 0.000 0.452 138 A N 0.894 123.703 122.820 -0.017 0.000 1.902 138 A HA -0.154 4.166 4.320 0.000 0.000 0.217 138 A C 2.482 180.060 177.584 -0.010 0.000 1.181 138 A CA 1.235 53.265 52.037 -0.012 0.000 0.623 138 A CB -0.622 18.370 19.000 -0.014 0.000 0.818 138 A HN 0.122 nan 8.150 nan 0.000 0.443 139 V N -0.052 119.854 119.914 -0.013 0.000 2.427 139 V HA -0.224 3.896 4.120 0.000 0.000 0.248 139 V C 2.612 178.702 176.094 -0.007 0.000 1.051 139 V CA 2.153 64.446 62.300 -0.012 0.000 1.048 139 V CB -0.832 30.983 31.823 -0.013 0.000 0.666 139 V HN 0.667 nan 8.190 nan 0.000 0.456 140 R N 0.023 120.517 120.500 -0.011 0.000 2.073 140 R HA -0.139 4.201 4.340 0.000 0.000 0.234 140 R C 2.220 178.519 176.300 -0.002 0.000 1.134 140 R CA 1.780 57.873 56.100 -0.012 0.000 0.952 140 R CB -0.311 29.975 30.300 -0.024 0.000 0.850 140 R HN 0.384 nan 8.270 nan 0.000 0.433 141 V N 1.045 120.961 119.914 0.002 0.000 2.295 141 V HA -0.207 3.913 4.120 0.000 0.000 0.246 141 V C 2.485 178.613 176.094 0.058 0.000 1.049 141 V CA 1.926 64.248 62.300 0.037 0.000 1.024 141 V CB -0.743 31.104 31.823 0.039 0.000 0.648 141 V HN 0.559 nan 8.190 nan 0.000 0.447 142 A N 0.347 123.185 122.820 0.031 0.000 1.972 142 A HA -0.061 4.259 4.320 0.000 0.000 0.219 142 A C 2.245 179.841 177.584 0.020 0.000 1.169 142 A CA 1.827 53.878 52.037 0.023 0.000 0.635 142 A CB -0.853 18.147 19.000 -0.000 0.000 0.810 142 A HN 0.568 nan 8.150 nan 0.000 0.446 143 G N -1.365 107.444 108.800 0.015 0.000 2.939 143 G HA2 0.078 4.038 3.960 0.000 0.000 0.210 143 G HA3 0.078 4.038 3.960 0.000 0.000 0.210 143 G C 0.254 175.165 174.900 0.019 0.000 1.160 143 G CA 0.272 45.379 45.100 0.011 0.000 0.770 143 G HN 0.440 nan 8.290 nan 0.000 0.543 144 D N 1.075 121.496 120.400 0.035 0.000 2.312 144 D HA 0.065 4.705 4.640 0.000 0.000 0.252 144 D C 1.557 177.886 176.300 0.048 0.000 1.150 144 D CA -0.399 53.629 54.000 0.045 0.000 0.870 144 D CB 1.252 42.097 40.800 0.074 0.000 1.153 144 D HN 0.096 nan 8.370 nan 0.000 0.457 145 K N 3.612 124.031 120.400 0.031 0.000 2.209 145 K HA -0.185 4.135 4.320 0.000 0.000 0.204 145 K C 0.958 177.570 176.600 0.019 0.000 1.048 145 K CA 1.188 57.487 56.287 0.020 0.000 0.940 145 K CB -0.099 32.407 32.500 0.011 0.000 0.729 145 K HN 0.415 nan 8.250 nan 0.000 0.451 146 Q N 0.791 120.619 119.800 0.046 0.000 2.472 146 Q HA 0.107 4.447 4.340 0.000 0.000 0.208 146 Q C 1.201 177.178 176.000 -0.039 0.000 0.958 146 Q CA 0.543 56.365 55.803 0.032 0.000 0.932 146 Q CB 0.128 28.932 28.738 0.109 0.000 1.007 146 Q HN 0.350 nan 8.270 nan 0.000 0.508 147 S N 0.186 115.907 115.700 0.036 0.000 2.593 147 S HA 0.095 4.566 4.470 0.000 0.000 0.217 147 S C 0.590 175.157 174.600 -0.055 0.000 0.966 147 S CA -0.041 58.160 58.200 0.002 0.000 0.914 147 S CB 0.247 63.538 63.200 0.151 0.000 0.776 147 S HN 0.275 nan 8.310 nan 0.000 0.523 148 R N 0.599 121.072 120.500 -0.046 0.000 2.594 148 R HA 0.386 4.726 4.340 0.000 0.000 0.272 148 R C 1.294 177.571 176.300 -0.039 0.000 1.074 148 R CA 0.550 56.632 56.100 -0.029 0.000 1.105 148 R CB 0.054 30.345 30.300 -0.016 0.000 1.008 148 R HN 0.238 nan 8.270 nan 0.000 0.472 149 G N 1.572 110.372 108.800 0.000 0.000 2.179 149 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 149 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 149 G C 0.610 175.553 174.900 0.071 0.000 1.010 149 G CA 0.484 45.611 45.100 0.046 0.000 0.736 149 G HN 0.663 nan 8.290 nan 0.000 0.513 150 R N -0.048 120.441 120.500 -0.019 0.000 2.362 150 R HA 0.453 4.793 4.340 0.000 0.000 0.227 150 R C 1.498 177.645 176.300 -0.254 0.000 0.905 150 R CA 0.509 56.556 56.100 -0.088 0.000 1.067 150 R CB 0.370 30.587 30.300 -0.137 0.000 1.078 150 R HN 1.437 nan 8.270 nan 0.000 0.516 151 G N 0.650 109.237 108.800 -0.355 0.000 2.757 151 G HA2 -0.239 3.721 3.960 0.000 0.000 0.638 151 G HA3 -0.239 3.721 3.960 0.000 0.000 0.638 151 G C -0.437 174.450 174.900 -0.022 0.000 1.344 151 G CA -0.842 43.946 45.100 -0.520 0.000 0.855 151 G HN -0.005 nan 8.290 nan 0.000 0.537 152 V N 1.203 121.265 119.914 0.246 0.000 2.715 152 V HA 0.523 4.643 4.120 0.000 0.000 0.299 152 V C 1.097 177.264 176.094 0.122 0.000 1.054 152 V CA 0.655 63.083 62.300 0.213 0.000 1.077 152 V CB 1.125 33.122 31.823 0.290 0.000 0.972 152 V HN 0.684 nan 8.190 nan 0.000 0.484 153 M N 4.233 123.913 119.600 0.134 0.000 2.662 153 M HA 0.633 5.113 4.480 0.000 0.000 0.310 153 M C -1.215 175.152 176.300 0.112 0.000 1.204 153 M CA -0.808 54.551 55.300 0.098 0.000 0.891 153 M CB 2.415 35.080 32.600 0.108 0.000 1.732 153 M HN 0.293 nan 8.290 nan 0.000 0.467 154 V N 2.279 122.219 119.914 0.045 0.000 2.443 154 V HA 0.469 4.590 4.120 0.000 0.000 0.293 154 V C -0.791 175.280 176.094 -0.039 0.000 1.021 154 V CA -0.752 61.535 62.300 -0.021 0.000 0.848 154 V CB 1.818 33.543 31.823 -0.164 0.000 0.998 154 V HN 0.613 nan 8.190 nan 0.000 0.424 155 V N 6.633 126.525 119.914 -0.038 0.000 2.417 155 V HA 0.692 4.812 4.120 0.000 0.000 0.291 155 V C -0.300 175.750 176.094 -0.073 0.000 1.024 155 V CA -0.488 61.785 62.300 -0.045 0.000 0.861 155 V CB 1.668 33.480 31.823 -0.019 0.000 0.985 155 V HN 0.792 nan 8.190 nan 0.000 0.436 156 I N 3.861 124.389 120.570 -0.070 0.000 2.714 156 I HA 0.345 4.515 4.170 0.000 0.000 0.290 156 I C -0.235 175.869 176.117 -0.023 0.000 1.663 156 I CA -0.345 60.933 61.300 -0.037 0.000 1.011 156 I CB 1.747 39.724 38.000 -0.038 0.000 1.462 156 I HN 0.692 nan 8.210 nan 0.000 0.476 157 N N 4.874 123.571 118.700 -0.006 0.000 2.725 157 N HA -0.199 4.541 4.740 0.000 0.000 0.251 157 N C -0.084 175.383 175.510 -0.073 0.000 1.031 157 N CA 1.652 54.693 53.050 -0.015 0.000 0.720 157 N CB -0.801 37.702 38.487 0.027 0.000 0.930 157 N HN 0.863 nan 8.380 nan 0.000 0.543 158 D N -3.107 117.246 120.400 -0.079 0.000 3.046 158 D HA -0.233 4.407 4.640 0.000 0.000 0.210 158 D C -0.404 175.789 176.300 -0.179 0.000 1.124 158 D CA 1.235 55.174 54.000 -0.102 0.000 0.986 158 D CB -0.569 40.180 40.800 -0.085 0.000 1.118 158 D HN 0.554 nan 8.370 nan 0.000 0.416 159 R N 0.150 120.502 120.500 -0.248 0.000 2.732 159 R HA 0.720 5.061 4.340 0.000 0.000 0.278 159 R C 0.397 176.566 176.300 -0.218 0.000 0.976 159 R CA -0.739 55.100 56.100 -0.435 0.000 0.963 159 R CB 1.245 30.946 30.300 -0.999 0.000 1.150 159 R HN 0.067 nan 8.270 nan 0.000 0.478 160 I N 0.995 121.492 120.570 -0.121 0.000 2.382 160 I HA 0.375 4.545 4.170 0.000 0.000 0.285 160 I C 0.480 176.714 176.117 0.196 0.000 1.007 160 I CA -0.603 60.722 61.300 0.042 0.000 1.142 160 I CB 2.029 40.071 38.000 0.069 0.000 1.289 160 I HN 0.571 nan 8.210 nan 0.000 0.453 161 G N 3.201 112.122 108.800 0.201 0.000 2.420 161 G HA2 0.420 4.380 3.960 0.000 0.000 0.331 161 G HA3 0.420 4.380 3.960 0.000 0.000 0.331 161 G C -0.635 174.335 174.900 0.116 0.000 1.168 161 G CA -0.417 44.835 45.100 0.254 0.000 0.936 161 G HN 0.478 nan 8.290 nan 0.000 0.479 162 S N 0.513 116.260 115.700 0.079 0.000 2.548 162 S HA 0.393 4.863 4.470 0.000 0.000 0.277 162 S C 1.734 176.227 174.600 -0.178 0.000 1.315 162 S CA 0.219 58.372 58.200 -0.079 0.000 1.050 162 S CB 0.979 64.077 63.200 -0.171 0.000 0.918 162 S HN 1.130 nan 8.310 nan 0.000 0.497 163 A N 4.689 127.347 122.820 -0.270 0.000 2.024 163 A HA -0.099 4.221 4.320 0.000 0.000 0.220 163 A C 2.053 179.461 177.584 -0.295 0.000 1.164 163 A CA 1.829 53.724 52.037 -0.236 0.000 0.643 163 A CB -0.548 18.334 19.000 -0.197 0.000 0.806 163 A HN 0.881 nan 8.150 nan 0.000 0.451 164 R N -1.642 118.458 120.500 -0.667 0.000 2.193 164 R HA 0.014 4.354 4.340 0.000 0.000 0.213 164 R C 1.190 177.019 176.300 -0.785 0.000 1.055 164 R CA 1.566 57.166 56.100 -0.833 0.000 0.995 164 R CB -0.514 29.324 30.300 -0.770 0.000 0.893 164 R HN 0.681 nan 8.270 nan 0.000 0.459 165 Y N -1.793 118.279 120.300 -0.380 0.000 2.607 165 Y HA 0.279 4.830 4.550 0.000 0.000 0.276 165 Y C 0.445 176.221 175.900 -0.208 0.000 1.117 165 Y CA -1.179 56.730 58.100 -0.318 0.000 1.273 165 Y CB 0.375 38.723 38.460 -0.187 0.000 1.282 165 Y HN -0.079 nan 8.280 nan 0.000 0.514 166 I N 1.266 121.881 120.570 0.075 0.000 2.752 166 I HA 0.035 4.206 4.170 0.000 0.000 0.287 166 I C 0.321 176.589 176.117 0.251 0.000 1.188 166 I CA 1.188 62.585 61.300 0.162 0.000 1.427 166 I CB 0.838 38.952 38.000 0.190 0.000 1.365 166 I HN 0.010 nan 8.210 nan 0.000 0.585 167 T N 6.191 120.910 114.554 0.275 0.000 2.889 167 T HA 0.292 4.643 4.350 0.000 0.000 0.315 167 T C -1.014 173.724 174.700 0.063 0.000 1.291 167 T CA -0.973 61.271 62.100 0.239 0.000 1.028 167 T CB 0.827 69.786 68.868 0.152 0.000 1.235 167 T HN 0.639 nan 8.240 nan 0.000 0.491 168 K N 2.290 122.598 120.400 -0.153 0.000 2.338 168 K HA 0.303 4.623 4.320 0.000 0.000 0.290 168 K C 1.313 177.752 176.600 -0.269 0.000 1.069 168 K CA 0.231 56.154 56.287 -0.606 0.000 0.941 168 K CB 0.364 32.528 32.500 -0.561 0.000 1.023 168 K HN 0.745 nan 8.250 nan 0.000 0.477 169 T N 0.506 114.920 114.554 -0.234 0.000 3.044 169 T HA 0.069 4.419 4.350 0.000 0.000 0.250 169 T C 0.475 175.114 174.700 -0.102 0.000 1.081 169 T CA -0.167 61.863 62.100 -0.117 0.000 1.040 169 T CB 0.077 68.903 68.868 -0.071 0.000 0.962 169 T HN 0.429 nan 8.240 nan 0.000 0.506 170 N N -0.093 118.525 118.700 -0.136 0.000 2.238 170 N HA 0.568 5.308 4.740 0.000 0.000 0.302 170 N C 0.947 176.400 175.510 -0.096 0.000 1.072 170 N CA 0.111 53.107 53.050 -0.091 0.000 0.792 170 N CB 2.220 40.668 38.487 -0.065 0.000 1.425 170 N HN 0.099 nan 8.380 nan 0.000 0.478 171 A N 1.885 124.668 122.820 -0.061 0.000 1.933 171 A HA -0.042 4.279 4.320 0.000 0.000 0.218 171 A C 1.143 178.710 177.584 -0.028 0.000 1.175 171 A CA 1.713 53.722 52.037 -0.048 0.000 0.628 171 A CB -0.014 18.964 19.000 -0.036 0.000 0.814 171 A HN 0.611 nan 8.150 nan 0.000 0.444 172 S N -1.466 114.223 115.700 -0.018 0.000 2.893 172 S HA 0.134 4.604 4.470 0.000 0.000 0.258 172 S C 0.368 174.980 174.600 0.019 0.000 1.034 172 S CA 0.176 58.382 58.200 0.011 0.000 1.167 172 S CB 0.319 63.529 63.200 0.017 0.000 1.137 172 S HN 0.747 nan 8.310 nan 0.000 0.650 173 T N -0.030 114.525 114.554 0.003 0.000 2.918 173 T HA 0.577 4.928 4.350 0.000 0.000 0.283 173 T C 1.260 175.979 174.700 0.032 0.000 1.001 173 T CA -0.760 61.349 62.100 0.015 0.000 1.041 173 T CB 0.774 69.646 68.868 0.006 0.000 1.028 173 T HN 0.010 nan 8.240 nan 0.000 0.511 174 L N 0.713 121.963 121.223 0.044 0.000 2.093 174 L HA -0.020 4.320 4.340 0.000 0.000 0.208 174 L C 2.013 178.936 176.870 0.089 0.000 1.085 174 L CA 1.435 56.315 54.840 0.066 0.000 0.755 174 L CB -0.406 41.682 42.059 0.048 0.000 0.904 174 L HN 0.831 nan 8.230 nan 0.000 0.435 175 D N -1.942 118.499 120.400 0.068 0.000 2.370 175 D HA -0.087 4.553 4.640 0.000 0.000 0.230 175 D C 1.598 177.948 176.300 0.084 0.000 1.143 175 D CA 0.290 54.343 54.000 0.089 0.000 0.834 175 D CB 0.098 40.939 40.800 0.068 0.000 0.944 175 D HN 0.030 nan 8.370 nan 0.000 0.504 176 T N -0.267 114.304 114.554 0.029 0.000 2.720 176 T HA -0.138 4.212 4.350 0.000 0.000 0.268 176 T C 0.372 174.974 174.700 -0.164 0.000 1.037 176 T CA 0.659 62.691 62.100 -0.113 0.000 1.144 176 T CB -0.478 68.235 68.868 -0.258 0.000 0.864 176 T HN 0.105 nan 8.240 nan 0.000 0.444 177 F N 2.749 122.758 119.950 0.099 0.000 2.502 177 F HA 0.447 4.974 4.527 0.000 0.000 0.371 177 F C 1.004 176.930 175.800 0.209 0.000 1.083 177 F CA -0.157 57.921 58.000 0.131 0.000 1.174 177 F CB 0.399 39.478 39.000 0.133 0.000 1.096 177 F HN 0.008 nan 8.300 nan 0.000 0.545 178 R N 1.884 122.524 120.500 0.233 0.000 2.734 178 R HA 0.798 5.138 4.340 0.000 0.000 0.271 178 R C -1.407 174.860 176.300 -0.054 0.000 1.021 178 R CA -1.341 54.803 56.100 0.072 0.000 0.893 178 R CB 1.965 32.280 30.300 0.024 0.000 1.244 178 R HN 0.497 nan 8.270 nan 0.000 0.464 179 A N 1.637 124.308 122.820 -0.249 0.000 2.763 179 A HA 0.268 4.588 4.320 0.000 0.000 0.325 179 A C 0.062 177.501 177.584 -0.242 0.000 1.209 179 A CA -0.728 51.191 52.037 -0.195 0.000 0.764 179 A CB 0.115 19.009 19.000 -0.177 0.000 1.120 179 A HN 0.758 nan 8.150 nan 0.000 0.463 180 N N 1.064 119.663 118.700 -0.167 0.000 2.037 180 N HA -0.191 4.549 4.740 0.000 0.000 0.196 180 N C 1.050 176.466 175.510 -0.156 0.000 1.034 180 N CA 1.880 54.844 53.050 -0.143 0.000 0.861 180 N CB 0.198 38.628 38.487 -0.096 0.000 1.039 180 N HN 0.719 nan 8.380 nan 0.000 0.427 181 E N 0.426 120.521 120.200 -0.175 0.000 2.318 181 E HA -0.026 4.325 4.350 0.000 0.000 0.193 181 E C 1.036 177.491 176.600 -0.242 0.000 0.998 181 E CA 0.516 56.807 56.400 -0.182 0.000 0.859 181 E CB 0.110 29.707 29.700 -0.171 0.000 0.812 181 E HN 0.472 nan 8.360 nan 0.000 0.492 182 E N 0.006 120.007 120.200 -0.332 0.000 2.460 182 E HA 0.234 4.584 4.350 0.000 0.000 0.200 182 E C 0.839 177.299 176.600 -0.235 0.000 1.011 182 E CA 0.458 56.614 56.400 -0.406 0.000 0.912 182 E CB 0.618 29.775 29.700 -0.905 0.000 0.953 182 E HN 0.211 nan 8.360 nan 0.000 0.494 183 G N 0.341 108.989 108.800 -0.254 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 -0.766 173.976 174.900 -0.263 0.000 1.367 183 G CA -0.425 44.513 45.100 -0.270 0.000 0.879 183 G HN 0.179 nan 8.290 nan 0.000 0.563 184 Y N -0.668 119.670 120.300 0.063 0.000 2.376 184 Y HA 0.551 5.101 4.550 0.000 0.000 0.325 184 Y C 1.827 177.796 175.900 0.114 0.000 1.199 184 Y CA -0.836 57.317 58.100 0.088 0.000 1.206 184 Y CB 1.307 39.808 38.460 0.069 0.000 1.229 184 Y HN 0.392 nan 8.280 nan 0.000 0.480 185 L N 1.418 122.831 121.223 0.317 0.000 2.141 185 L HA 0.071 4.411 4.340 0.000 0.000 0.209 185 L C 1.039 178.109 176.870 0.334 0.000 1.094 185 L CA 1.174 56.187 54.840 0.288 0.000 0.763 185 L CB -0.368 41.856 42.059 0.275 0.000 0.908 185 L HN 0.877 nan 8.230 nan 0.000 0.437 186 G N -1.266 107.685 108.800 0.253 0.000 2.488 186 G HA2 0.486 4.446 3.960 0.000 0.000 0.301 186 G HA3 0.486 4.446 3.960 0.000 0.000 0.301 186 G C -1.740 173.157 174.900 -0.004 0.000 1.339 186 G CA 0.109 45.270 45.100 0.102 0.000 0.803 186 G HN -0.123 nan 8.290 nan 0.000 0.482 187 V N -2.627 117.255 119.914 -0.052 0.000 3.159 187 V HA 0.887 5.008 4.120 0.000 0.000 0.308 187 V C -1.110 174.967 176.094 -0.029 0.000 1.190 187 V CA -1.277 60.976 62.300 -0.078 0.000 1.037 187 V CB 1.853 33.631 31.823 -0.075 0.000 1.060 187 V HN 0.794 nan 8.190 nan 0.000 0.437 188 I N 3.674 124.221 120.570 -0.039 0.000 2.411 188 I HA 0.621 4.791 4.170 0.000 0.000 0.284 188 I C -0.860 175.276 176.117 0.033 0.000 1.012 188 I CA -0.224 61.077 61.300 0.002 0.000 1.119 188 I CB 1.608 39.579 38.000 -0.049 0.000 1.261 188 I HN 0.411 nan 8.210 nan 0.000 0.448 189 I N 4.714 125.360 120.570 0.127 0.000 2.533 189 I HA 0.406 4.577 4.170 0.000 0.000 0.290 189 I C 0.972 177.164 176.117 0.125 0.000 1.056 189 I CA -0.689 60.661 61.300 0.084 0.000 1.057 189 I CB 1.450 39.452 38.000 0.003 0.000 1.240 189 I HN 0.788 nan 8.210 nan 0.000 0.423 190 G N 6.030 114.864 108.800 0.058 0.000 2.305 190 G HA2 -0.319 3.641 3.960 0.000 0.000 0.287 190 G HA3 -0.319 3.641 3.960 0.000 0.000 0.287 190 G C 0.569 175.492 174.900 0.039 0.000 1.036 190 G CA 0.599 45.729 45.100 0.050 0.000 0.887 190 G HN 0.824 nan 8.290 nan 0.000 0.505 191 N N -2.057 116.656 118.700 0.021 0.000 2.782 191 N HA -0.193 4.547 4.740 0.000 0.000 0.251 191 N C 0.373 175.868 175.510 -0.025 0.000 1.101 191 N CA 1.981 55.029 53.050 -0.004 0.000 0.764 191 N CB -0.675 37.809 38.487 -0.006 0.000 1.122 191 N HN 1.097 nan 8.380 nan 0.000 0.561 192 R N 0.469 120.958 120.500 -0.018 0.000 2.686 192 R HA 0.606 4.946 4.340 0.000 0.000 0.283 192 R C -0.619 175.563 176.300 -0.198 0.000 0.978 192 R CA -0.586 55.432 56.100 -0.136 0.000 0.897 192 R CB 1.224 31.408 30.300 -0.193 0.000 1.192 192 R HN 0.061 nan 8.270 nan 0.000 0.457 193 I N 4.003 124.385 120.570 -0.313 0.000 2.365 193 I HA 0.244 4.414 4.170 0.000 0.000 0.291 193 I C -0.907 174.906 176.117 -0.506 0.000 1.004 193 I CA -0.604 60.492 61.300 -0.341 0.000 1.311 193 I CB 1.073 38.847 38.000 -0.377 0.000 1.401 193 I HN 0.581 nan 8.210 nan 0.000 0.491 194 Y N 5.563 125.711 120.300 -0.253 0.000 2.376 194 Y HA 0.371 4.921 4.550 0.000 0.000 0.326 194 Y C -0.673 175.125 175.900 -0.171 0.000 0.970 194 Y CA -0.669 57.346 58.100 -0.142 0.000 1.248 194 Y CB 0.771 39.188 38.460 -0.072 0.000 1.117 194 Y HN 0.344 nan 8.280 nan 0.000 0.476 195 Y N 2.917 123.285 120.300 0.114 0.000 2.336 195 Y HA 0.158 4.708 4.550 -0.000 0.000 0.335 195 Y C 1.074 177.038 175.900 0.106 0.000 1.046 195 Y CA -0.275 57.882 58.100 0.095 0.000 1.198 195 Y CB 1.213 39.706 38.460 0.055 0.000 1.182 195 Y HN 0.662 nan 8.280 nan 0.000 0.502 196 Q N 1.453 121.427 119.800 0.290 0.000 2.462 196 Q HA 0.191 4.532 4.340 0.000 0.000 0.224 196 Q C -0.207 175.892 176.000 0.165 0.000 0.911 196 Q CA 0.387 56.307 55.803 0.196 0.000 0.925 196 Q CB 0.673 29.511 28.738 0.167 0.000 1.063 196 Q HN 0.556 nan 8.270 nan 0.000 0.572 197 N N 0.402 119.212 118.700 0.183 0.000 2.405 197 N HA 0.426 5.166 4.740 0.000 0.000 0.285 197 N C -1.200 174.382 175.510 0.120 0.000 1.262 197 N CA -0.498 52.635 53.050 0.138 0.000 0.773 197 N CB 1.984 40.553 38.487 0.138 0.000 1.490 197 N HN -0.051 nan 8.380 nan 0.000 0.486 198 R N 0.656 121.211 120.500 0.092 0.000 2.513 198 R HA 0.445 4.786 4.340 0.000 0.000 0.301 198 R C -0.200 176.166 176.300 0.109 0.000 0.968 198 R CA -0.747 55.395 56.100 0.069 0.000 0.872 198 R CB 2.311 32.636 30.300 0.042 0.000 1.177 198 R HN 0.563 nan 8.270 nan 0.000 0.444 199 I N 2.050 122.692 120.570 0.119 0.000 2.648 199 I HA -0.075 4.095 4.170 0.000 0.000 0.284 199 I C 0.104 176.312 176.117 0.152 0.000 1.153 199 I CA 0.477 61.869 61.300 0.154 0.000 1.426 199 I CB 0.548 38.575 38.000 0.046 0.000 1.381 199 I HN 0.572 nan 8.210 nan 0.000 0.571 200 D N 8.037 128.533 120.400 0.160 0.000 3.110 200 D HA 0.239 4.880 4.640 0.000 0.000 0.254 200 D C -0.862 175.495 176.300 0.096 0.000 1.283 200 D CA 0.043 54.108 54.000 0.109 0.000 0.944 200 D CB 0.037 40.894 40.800 0.094 0.000 1.066 200 D HN 0.318 nan 8.370 nan 0.000 0.496 201 K N 0.191 120.647 120.400 0.093 0.000 2.533 201 K HA 0.390 4.710 4.320 0.000 0.000 0.272 201 K C -0.309 176.273 176.600 -0.030 0.000 0.985 201 K CA -0.827 55.486 56.287 0.043 0.000 0.876 201 K CB 1.607 34.165 32.500 0.097 0.000 1.452 201 K HN 0.063 nan 8.250 nan 0.000 0.439 202 L N 2.169 123.247 121.223 -0.241 0.000 2.397 202 L HA 0.312 4.653 4.340 0.000 0.000 0.271 202 L C 0.142 176.882 176.870 -0.217 0.000 1.148 202 L CA 0.051 54.632 54.840 -0.431 0.000 0.825 202 L CB 0.133 41.663 42.059 -0.882 0.000 1.117 202 L HN 0.789 nan 8.230 nan 0.000 0.456 203 H N -1.230 117.725 119.070 -0.192 0.000 2.917 203 H HA 0.316 4.872 4.556 0.000 0.000 0.299 203 H C 0.274 175.477 175.328 -0.209 0.000 1.418 203 H CA -0.463 55.409 56.048 -0.292 0.000 1.138 203 H CB 0.309 29.640 29.762 -0.719 0.000 1.830 203 H HN 0.661 nan 8.280 nan 0.000 0.514 204 T N -1.979 112.565 114.554 -0.016 0.000 9.697 204 T HA -0.417 3.934 4.350 0.000 0.000 0.301 204 T C 1.819 176.495 174.700 -0.041 0.000 1.577 204 T CA 4.047 66.151 62.100 0.008 0.000 1.753 204 T CB -2.512 66.425 68.868 0.115 0.000 2.069 204 T HN 1.568 nan 8.240 nan 0.000 0.499 205 T N -0.002 114.524 114.554 -0.046 0.000 3.025 205 T HA 0.048 4.399 4.350 0.000 0.000 0.270 205 T C 1.684 176.324 174.700 -0.101 0.000 1.126 205 T CA 1.370 63.431 62.100 -0.065 0.000 1.105 205 T CB -0.407 68.430 68.868 -0.052 0.000 0.884 205 T HN 0.808 nan 8.240 nan 0.000 0.522 206 R N 0.606 121.011 120.500 -0.158 0.000 2.509 206 R HA 0.368 4.708 4.340 0.000 0.000 0.300 206 R C 0.385 176.610 176.300 -0.125 0.000 0.985 206 R CA -0.177 55.823 56.100 -0.167 0.000 1.092 206 R CB 0.655 30.808 30.300 -0.246 0.000 1.237 206 R HN 0.263 nan 8.270 nan 0.000 0.546 207 S N 0.013 115.675 115.700 -0.063 0.000 2.554 207 S HA 0.194 4.664 4.470 0.000 0.000 0.278 207 S C 1.146 175.670 174.600 -0.127 0.000 1.242 207 S CA -0.672 57.558 58.200 0.050 0.000 1.051 207 S CB 1.533 64.800 63.200 0.111 0.000 0.986 207 S HN 0.001 nan 8.310 nan 0.000 0.502 208 V N 4.490 124.196 119.914 -0.346 0.000 3.541 208 V HA 0.187 4.307 4.120 0.000 0.000 0.267 208 V C 0.087 175.846 176.094 -0.558 0.000 1.213 208 V CA 0.345 62.370 62.300 -0.459 0.000 1.149 208 V CB -1.035 30.480 31.823 -0.512 0.000 0.822 208 V HN 0.793 nan 8.190 nan 0.000 0.462 209 F N 1.987 121.763 119.950 -0.290 0.000 2.509 209 F HA 0.363 4.890 4.527 0.000 0.000 0.350 209 F C 0.412 176.079 175.800 -0.221 0.000 1.220 209 F CA -0.348 57.463 58.000 -0.315 0.000 1.151 209 F CB -0.035 38.679 39.000 -0.477 0.000 1.379 209 F HN 0.032 nan 8.300 nan 0.000 0.610 210 D N 2.624 123.015 120.400 -0.015 0.000 2.256 210 D HA 0.359 4.999 4.640 0.000 0.000 0.240 210 D C 0.097 176.407 176.300 0.016 0.000 1.062 210 D CA -0.549 53.444 54.000 -0.012 0.000 0.832 210 D CB 1.711 42.499 40.800 -0.021 0.000 1.135 210 D HN 0.245 nan 8.370 nan 0.000 0.484 211 V N 1.688 121.618 119.914 0.028 0.000 3.070 211 V HA 0.368 4.488 4.120 0.000 0.000 0.345 211 V C 1.372 177.512 176.094 0.076 0.000 1.403 211 V CA -0.370 61.969 62.300 0.066 0.000 1.155 211 V CB -0.090 31.802 31.823 0.116 0.000 1.140 211 V HN 0.415 nan 8.190 nan 0.000 0.505 212 R N 1.410 121.942 120.500 0.054 0.000 2.237 212 R HA 0.104 4.445 4.340 0.000 0.000 0.219 212 R C 1.908 178.237 176.300 0.048 0.000 1.080 212 R CA 1.292 57.423 56.100 0.052 0.000 0.995 212 R CB -0.048 30.274 30.300 0.036 0.000 0.875 212 R HN 0.652 nan 8.270 nan 0.000 0.462 213 G N -0.227 108.600 108.800 0.045 0.000 3.337 213 G HA2 0.219 4.180 3.960 0.000 0.000 0.246 213 G HA3 0.219 4.180 3.960 0.000 0.000 0.246 213 G C -0.248 174.680 174.900 0.046 0.000 1.131 213 G CA -0.204 44.920 45.100 0.040 0.000 0.773 213 G HN -0.082 nan 8.290 nan 0.000 0.544 214 L N -0.199 121.059 121.223 0.059 0.000 2.303 214 L HA 0.581 4.921 4.340 0.000 0.000 0.266 214 L C 1.192 178.100 176.870 0.063 0.000 1.011 214 L CA -0.298 54.580 54.840 0.063 0.000 0.818 214 L CB 2.212 44.319 42.059 0.079 0.000 1.326 214 L HN 0.055 nan 8.230 nan 0.000 0.435 215 T N -4.311 110.275 114.554 0.054 0.000 3.043 215 T HA 0.398 4.748 4.350 0.000 0.000 0.272 215 T C 0.372 175.097 174.700 0.040 0.000 0.990 215 T CA 0.115 62.243 62.100 0.046 0.000 0.897 215 T CB 0.252 69.141 68.868 0.036 0.000 1.111 215 T HN 0.413 nan 8.240 nan 0.000 0.529 216 S N -0.283 115.445 115.700 0.047 0.000 2.611 216 S HA 0.733 5.203 4.470 0.000 0.000 0.268 216 S C -2.136 172.499 174.600 0.058 0.000 1.156 216 S CA -0.860 57.363 58.200 0.040 0.000 0.817 216 S CB 0.986 64.204 63.200 0.032 0.000 1.122 216 S HN 0.348 nan 8.310 nan 0.000 0.466 217 L N 1.796 123.052 121.223 0.055 0.000 2.323 217 L HA 0.617 4.957 4.340 0.000 0.000 0.265 217 L C -2.371 174.536 176.870 0.062 0.000 1.012 217 L CA -2.448 52.438 54.840 0.075 0.000 0.820 217 L CB 1.874 43.996 42.059 0.105 0.000 1.334 217 L HN 0.479 nan 8.230 nan 0.000 0.427 218 P HA 0.005 nan 4.420 nan 0.000 0.266 218 P C -1.033 176.302 177.300 0.059 0.000 1.195 218 P CA -0.176 62.961 63.100 0.061 0.000 0.768 218 P CB 0.419 32.158 31.700 0.066 0.000 0.838 219 K N 2.356 122.788 120.400 0.054 0.000 2.368 219 K HA 0.325 4.645 4.320 0.000 0.000 0.282 219 K C -1.139 175.495 176.600 0.057 0.000 1.035 219 K CA -0.206 56.113 56.287 0.052 0.000 0.973 219 K CB 0.227 32.758 32.500 0.052 0.000 0.957 219 K HN 0.177 nan 8.250 nan 0.000 0.474 220 V N 4.316 124.263 119.914 0.055 0.000 2.668 220 V HA 0.239 4.359 4.120 0.000 0.000 0.304 220 V C -0.939 175.185 176.094 0.049 0.000 1.071 220 V CA -1.019 61.316 62.300 0.060 0.000 0.894 220 V CB 2.002 33.871 31.823 0.076 0.000 1.008 220 V HN 0.856 nan 8.190 nan 0.000 0.425 221 D N 3.111 123.536 120.400 0.041 0.000 2.340 221 D HA 0.662 5.302 4.640 0.000 0.000 0.243 221 D C -0.671 175.647 176.300 0.030 0.000 0.988 221 D CA -0.305 53.710 54.000 0.025 0.000 0.959 221 D CB 2.793 43.594 40.800 0.003 0.000 1.226 221 D HN 0.343 nan 8.370 nan 0.000 0.509 222 I N 1.479 122.066 120.570 0.028 0.000 2.406 222 I HA 0.306 4.476 4.170 0.000 0.000 0.290 222 I C -0.515 175.627 176.117 0.041 0.000 0.999 222 I CA -0.607 60.723 61.300 0.049 0.000 1.124 222 I CB 1.454 39.494 38.000 0.067 0.000 1.289 222 I HN 0.016 nan 8.210 nan 0.000 0.441 223 L N 6.134 127.388 121.223 0.052 0.000 2.322 223 L HA 0.444 4.785 4.340 0.000 0.000 0.281 223 L C -0.696 176.304 176.870 0.217 0.000 1.014 223 L CA -0.845 54.025 54.840 0.051 0.000 0.815 223 L CB 1.693 43.628 42.059 -0.206 0.000 1.247 223 L HN 0.433 nan 8.230 nan 0.000 0.421 224 Y N 1.197 121.564 120.300 0.111 0.000 2.326 224 Y HA 0.488 5.038 4.550 0.000 0.000 0.333 224 Y C 0.703 176.797 175.900 0.323 0.000 1.240 224 Y CA -0.043 58.149 58.100 0.154 0.000 1.365 224 Y CB 1.633 40.175 38.460 0.136 0.000 1.289 224 Y HN 0.527 nan 8.280 nan 0.000 0.548 225 G N 3.699 112.461 108.800 -0.065 0.000 2.416 225 G HA2 0.545 4.505 3.960 0.000 0.000 0.324 225 G HA3 0.545 4.505 3.960 0.000 0.000 0.324 225 G C -2.150 172.872 174.900 0.204 0.000 1.194 225 G CA -0.433 44.727 45.100 0.100 0.000 0.922 225 G HN 0.694 nan 8.290 nan 0.000 0.467 226 Y N -1.622 118.731 120.300 0.089 0.000 2.774 226 Y HA 0.485 5.035 4.550 0.000 0.000 0.346 226 Y C -0.356 175.597 175.900 0.088 0.000 1.222 226 Y CA -1.618 56.538 58.100 0.093 0.000 1.088 226 Y CB 0.495 39.066 38.460 0.185 0.000 1.354 226 Y HN 0.506 nan 8.280 nan 0.000 0.455 227 Q N 1.963 121.875 119.800 0.187 0.000 2.286 227 Q HA 0.100 4.440 4.340 0.000 0.000 0.290 227 Q C -0.558 175.457 176.000 0.025 0.000 1.049 227 Q CA 1.521 57.372 55.803 0.080 0.000 0.923 227 Q CB 0.049 28.855 28.738 0.112 0.000 1.183 227 Q HN 0.772 nan 8.270 nan 0.000 0.383 228 D N 0.767 121.134 120.400 -0.055 0.000 3.090 228 D HA -0.143 4.497 4.640 0.000 0.000 0.215 228 D C -0.624 175.545 176.300 -0.218 0.000 1.140 228 D CA 1.162 55.125 54.000 -0.061 0.000 0.937 228 D CB -0.881 39.951 40.800 0.053 0.000 1.108 228 D HN 0.785 nan 8.370 nan 0.000 0.420 229 D N 0.938 121.018 120.400 -0.533 0.000 2.533 229 D HA 0.084 4.724 4.640 0.000 0.000 0.236 229 D C -2.093 174.043 176.300 -0.274 0.000 1.137 229 D CA -0.573 52.971 54.000 -0.759 0.000 0.867 229 D CB 0.379 40.750 40.800 -0.715 0.000 1.170 229 D HN 0.132 nan 8.370 nan 0.000 0.474 230 P HA 0.092 nan 4.420 nan 0.000 0.279 230 P C 0.302 177.530 177.300 -0.121 0.000 1.239 230 P CA -0.346 62.645 63.100 -0.182 0.000 0.789 230 P CB 1.503 32.935 31.700 -0.446 0.000 0.933 231 E N 2.430 122.624 120.200 -0.010 0.000 2.152 231 E HA -0.181 4.169 4.350 0.000 0.000 0.192 231 E C 1.601 178.288 176.600 0.146 0.000 0.983 231 E CA 0.730 57.174 56.400 0.073 0.000 0.818 231 E CB -0.438 29.277 29.700 0.026 0.000 0.758 231 E HN 0.592 nan 8.360 nan 0.000 0.467 232 Y N -0.433 119.942 120.300 0.125 0.000 2.384 232 Y HA -0.119 4.431 4.550 0.001 0.000 0.289 232 Y C 1.692 177.656 175.900 0.106 0.000 1.152 232 Y CA 0.628 58.790 58.100 0.104 0.000 1.258 232 Y CB -0.382 38.121 38.460 0.072 0.000 0.979 232 Y HN -0.021 nan 8.280 nan 0.000 0.549 233 L N -0.940 120.110 121.223 -0.288 0.000 2.156 233 L HA -0.140 4.200 4.340 0.000 0.000 0.208 233 L C 1.951 178.751 176.870 -0.116 0.000 1.095 233 L CA 1.083 55.801 54.840 -0.204 0.000 0.770 233 L CB -0.553 41.288 42.059 -0.365 0.000 0.914 233 L HN 0.249 nan 8.230 nan 0.000 0.439 234 Y N 0.112 120.388 120.300 -0.039 0.000 2.220 234 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 234 Y C 2.474 178.396 175.900 0.037 0.000 1.129 234 Y CA 1.069 59.165 58.100 -0.006 0.000 1.161 234 Y CB -0.347 38.090 38.460 -0.037 0.000 0.997 234 Y HN 0.180 nan 8.280 nan 0.000 0.522 235 D N -0.064 120.467 120.400 0.218 0.000 2.104 235 D HA -0.215 4.425 4.640 0.000 0.000 0.194 235 D C 2.294 178.694 176.300 0.168 0.000 0.994 235 D CA 1.581 55.684 54.000 0.172 0.000 0.830 235 D CB -0.595 40.311 40.800 0.176 0.000 0.959 235 D HN 0.337 nan 8.370 nan 0.000 0.452 236 A N 1.172 124.102 122.820 0.185 0.000 1.883 236 A HA -0.100 4.220 4.320 0.000 0.000 0.217 236 A C 2.350 180.058 177.584 0.206 0.000 1.186 236 A CA 2.574 54.734 52.037 0.206 0.000 0.624 236 A CB -0.809 18.288 19.000 0.161 0.000 0.822 236 A HN 0.255 nan 8.150 nan 0.000 0.444 237 A N -0.010 122.870 122.820 0.101 0.000 1.877 237 A HA -0.103 4.217 4.320 0.000 0.000 0.216 237 A C 2.138 179.796 177.584 0.123 0.000 1.186 237 A CA 1.581 53.666 52.037 0.079 0.000 0.620 237 A CB -0.680 18.321 19.000 0.002 0.000 0.822 237 A HN 0.511 nan 8.150 nan 0.000 0.443 238 I N -0.685 119.954 120.570 0.116 0.000 2.127 238 I HA -0.305 3.865 4.170 0.000 0.000 0.241 238 I C 2.599 178.771 176.117 0.092 0.000 1.075 238 I CA 1.500 62.859 61.300 0.098 0.000 1.334 238 I CB -0.447 37.608 38.000 0.093 0.000 1.040 238 I HN 0.253 nan 8.210 nan 0.000 0.405 239 Q N -0.063 119.802 119.800 0.108 0.000 2.234 239 Q HA -0.203 4.138 4.340 0.000 0.000 0.206 239 Q C 1.575 177.545 176.000 -0.050 0.000 0.980 239 Q CA 1.502 57.329 55.803 0.041 0.000 0.869 239 Q CB -0.633 28.138 28.738 0.055 0.000 0.912 239 Q HN 0.601 nan 8.270 nan 0.000 0.436 240 H N -1.377 117.713 119.070 0.034 0.000 2.538 240 H HA 0.351 4.908 4.556 0.000 0.000 0.286 240 H C 0.798 176.142 175.328 0.027 0.000 1.035 240 H CA 0.513 56.578 56.048 0.028 0.000 1.169 240 H CB 0.209 29.988 29.762 0.028 0.000 1.417 240 H HN 0.324 nan 8.280 nan 0.000 0.567 241 G N 0.763 109.614 108.800 0.084 0.000 2.147 241 G HA2 -0.296 3.665 3.960 0.000 0.000 0.244 241 G HA3 -0.296 3.665 3.960 0.000 0.000 0.244 241 G C 0.436 175.378 174.900 0.068 0.000 1.005 241 G CA 0.239 45.377 45.100 0.062 0.000 0.713 241 G HN 0.483 nan 8.290 nan 0.000 0.515 242 V N -2.764 117.197 119.914 0.078 0.000 2.999 242 V HA 0.562 4.682 4.120 0.000 0.000 0.307 242 V C 1.329 177.458 176.094 0.058 0.000 1.084 242 V CA 0.349 62.689 62.300 0.066 0.000 1.155 242 V CB 1.211 33.071 31.823 0.062 0.000 0.975 242 V HN 0.072 nan 8.190 nan 0.000 0.490 243 K N 2.286 122.720 120.400 0.057 0.000 2.354 243 K HA 0.362 4.682 4.320 0.000 0.000 0.194 243 K C 0.588 177.222 176.600 0.056 0.000 1.045 243 K CA 0.997 57.317 56.287 0.055 0.000 1.026 243 K CB 0.940 33.474 32.500 0.057 0.000 0.866 243 K HN 1.032 nan 8.250 nan 0.000 0.530 244 G N 0.453 109.288 108.800 0.059 0.000 2.704 244 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 244 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 244 G C -1.458 173.478 174.900 0.060 0.000 1.421 244 G CA -0.611 44.525 45.100 0.059 0.000 0.870 244 G HN -0.020 nan 8.290 nan 0.000 0.492 245 I N 0.868 121.474 120.570 0.061 0.000 2.499 245 I HA 0.349 4.519 4.170 0.000 0.000 0.288 245 I C -0.559 175.607 176.117 0.082 0.000 1.048 245 I CA -1.024 60.314 61.300 0.064 0.000 1.062 245 I CB 2.401 40.444 38.000 0.072 0.000 1.238 245 I HN 0.145 nan 8.210 nan 0.000 0.426 246 V N 6.475 126.443 119.914 0.090 0.000 2.394 246 V HA 0.216 4.336 4.120 0.000 0.000 0.282 246 V C -0.872 175.318 176.094 0.159 0.000 1.031 246 V CA -0.555 61.811 62.300 0.111 0.000 0.881 246 V CB 1.476 33.364 31.823 0.109 0.000 0.982 246 V HN 0.473 nan 8.190 nan 0.000 0.451 247 Y N 5.034 125.351 120.300 0.029 0.000 2.385 247 Y HA 0.628 5.178 4.550 0.000 0.000 0.341 247 Y C 0.430 176.335 175.900 0.008 0.000 0.965 247 Y CA -1.432 56.687 58.100 0.033 0.000 1.180 247 Y CB 1.100 39.598 38.460 0.063 0.000 1.139 247 Y HN 0.649 nan 8.280 nan 0.000 0.502 248 A N 6.050 128.679 122.820 -0.318 0.000 3.004 248 A HA 0.497 4.817 4.320 0.000 0.000 0.286 248 A C 0.805 177.856 177.584 -0.889 0.000 1.632 248 A CA 0.159 51.944 52.037 -0.420 0.000 1.339 248 A CB -1.221 17.665 19.000 -0.190 0.000 1.136 248 A HN 0.987 nan 8.150 nan 0.000 0.577 249 G N 0.928 109.024 108.800 -1.174 0.000 2.572 249 G HA2 0.448 4.408 3.960 0.000 0.000 0.261 249 G HA3 0.448 4.408 3.960 0.000 0.000 0.261 249 G C 0.249 174.840 174.900 -0.515 0.000 1.197 249 G CA -0.742 43.593 45.100 -1.275 0.000 0.870 249 G HN 0.617 nan 8.290 nan 0.000 0.548 250 M N 1.362 120.798 119.600 -0.272 0.000 2.239 250 M HA 0.305 4.785 4.480 0.000 0.000 0.348 250 M C 1.469 177.723 176.300 -0.077 0.000 1.239 250 M CA 1.205 56.430 55.300 -0.124 0.000 1.114 250 M CB 0.418 33.009 32.600 -0.016 0.000 1.641 250 M HN 1.054 nan 8.290 nan 0.000 0.453 251 G N 2.308 111.068 108.800 -0.067 0.000 2.652 251 G HA2 -0.304 3.656 3.960 0.000 0.000 0.318 251 G HA3 -0.304 3.656 3.960 0.000 0.000 0.318 251 G C 0.190 175.066 174.900 -0.040 0.000 1.295 251 G CA 0.138 45.214 45.100 -0.040 0.000 0.999 251 G HN 1.110 nan 8.290 nan 0.000 0.548 252 A N 0.764 123.577 122.820 -0.012 0.000 3.077 252 A HA 0.627 4.947 4.320 0.000 0.000 0.255 252 A C 1.924 179.521 177.584 0.021 0.000 1.728 252 A CA 1.336 53.374 52.037 0.001 0.000 1.383 252 A CB -1.315 17.691 19.000 0.011 0.000 1.097 252 A HN 2.806 nan 8.150 nan 0.000 0.634 253 G N 0.408 109.212 108.800 0.005 0.000 2.249 253 G HA2 -0.241 3.719 3.960 0.000 0.000 0.273 253 G HA3 -0.241 3.719 3.960 0.000 0.000 0.273 253 G C 0.366 175.387 174.900 0.202 0.000 1.036 253 G CA 0.449 45.601 45.100 0.087 0.000 0.824 253 G HN 0.792 nan 8.290 nan 0.000 0.504 254 S N -1.169 114.611 115.700 0.134 0.000 2.562 254 S HA 0.501 4.971 4.470 0.000 0.000 0.281 254 S C 0.544 175.264 174.600 0.200 0.000 1.333 254 S CA -0.034 58.237 58.200 0.119 0.000 1.052 254 S CB 2.013 65.248 63.200 0.059 0.000 0.884 254 S HN 0.799 nan 8.310 nan 0.000 0.506 255 V N 2.615 122.573 119.914 0.073 0.000 2.604 255 V HA 0.495 4.616 4.120 0.000 0.000 0.305 255 V C 0.388 176.447 176.094 -0.058 0.000 1.043 255 V CA -0.991 61.291 62.300 -0.029 0.000 0.888 255 V CB 1.742 33.444 31.823 -0.201 0.000 0.995 255 V HN 0.990 nan 8.190 nan 0.000 0.429 256 S N 2.950 118.609 115.700 -0.069 0.000 2.624 256 S HA 0.259 4.729 4.470 0.000 0.000 0.263 256 S C 1.426 175.958 174.600 -0.114 0.000 1.287 256 S CA 0.029 58.185 58.200 -0.074 0.000 0.990 256 S CB 1.434 64.591 63.200 -0.073 0.000 0.950 256 S HN 1.298 nan 8.310 nan 0.000 0.561 257 V N -0.332 119.527 119.914 -0.091 0.000 2.490 257 V HA -0.147 3.973 4.120 0.000 0.000 0.250 257 V C 2.418 178.434 176.094 -0.132 0.000 1.061 257 V CA 1.639 63.880 62.300 -0.099 0.000 1.064 257 V CB -1.282 30.500 31.823 -0.068 0.000 0.670 257 V HN 0.851 nan 8.190 nan 0.000 0.461 258 R N 1.204 121.625 120.500 -0.131 0.000 2.090 258 R HA 0.094 4.434 4.340 0.000 0.000 0.228 258 R C 2.578 178.711 176.300 -0.278 0.000 1.110 258 R CA 1.304 57.313 56.100 -0.151 0.000 0.973 258 R CB -0.833 29.405 30.300 -0.103 0.000 0.869 258 R HN 0.608 nan 8.270 nan 0.000 0.440 259 G N 1.077 109.691 108.800 -0.311 0.000 2.408 259 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 259 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 259 G C 1.441 175.964 174.900 -0.629 0.000 1.150 259 G CA 0.370 45.136 45.100 -0.556 0.000 0.776 259 G HN 0.132 nan 8.290 nan 0.000 0.542 260 I N 1.227 121.570 120.570 -0.378 0.000 2.252 260 I HA -0.140 4.030 4.170 0.000 0.000 0.245 260 I C 3.262 179.207 176.117 -0.286 0.000 1.102 260 I CA 0.884 62.006 61.300 -0.296 0.000 1.385 260 I CB -0.153 37.736 38.000 -0.186 0.000 1.064 260 I HN 0.242 nan 8.210 nan 0.000 0.414 261 A N 0.915 123.577 122.820 -0.263 0.000 1.902 261 A HA -0.124 4.196 4.320 0.000 0.000 0.217 261 A C 2.432 179.863 177.584 -0.256 0.000 1.181 261 A CA 1.896 53.811 52.037 -0.203 0.000 0.623 261 A CB -1.402 17.510 19.000 -0.147 0.000 0.818 261 A HN 0.453 nan 8.150 nan 0.000 0.443 262 G N -0.723 107.805 108.800 -0.453 0.000 2.418 262 G HA2 -0.207 3.754 3.960 0.000 0.000 0.217 262 G HA3 -0.207 3.754 3.960 0.000 0.000 0.217 262 G C 1.644 176.295 174.900 -0.414 0.000 1.158 262 G CA 1.165 45.948 45.100 -0.528 0.000 0.771 262 G HN 0.467 nan 8.290 nan 0.000 0.545 263 M N -0.047 119.235 119.600 -0.529 0.000 2.175 263 M HA 0.010 4.490 4.480 0.000 0.000 0.264 263 M C 2.788 179.011 176.300 -0.129 0.000 1.063 263 M CA 0.877 56.032 55.300 -0.241 0.000 1.119 263 M CB -0.200 32.243 32.600 -0.262 0.000 1.377 263 M HN 0.049 nan 8.290 nan 0.000 0.415 264 R N 0.913 121.325 120.500 -0.147 0.000 2.083 264 R HA -0.104 4.236 4.340 0.000 0.000 0.237 264 R C 1.979 178.247 176.300 -0.054 0.000 1.137 264 R CA 1.428 57.475 56.100 -0.089 0.000 0.951 264 R CB -0.791 29.455 30.300 -0.090 0.000 0.851 264 R HN 0.460 nan 8.270 nan 0.000 0.434 265 K N 0.440 120.809 120.400 -0.052 0.000 2.057 265 K HA -0.067 4.253 4.320 0.000 0.000 0.207 265 K C 2.196 178.803 176.600 0.011 0.000 1.049 265 K CA 1.462 57.741 56.287 -0.013 0.000 0.931 265 K CB -0.208 32.294 32.500 0.002 0.000 0.714 265 K HN 0.147 nan 8.250 nan 0.000 0.440 266 A N 1.471 124.305 122.820 0.023 0.000 1.877 266 A HA -0.146 4.175 4.320 0.000 0.000 0.216 266 A C 2.139 179.738 177.584 0.025 0.000 1.186 266 A CA 1.314 53.380 52.037 0.049 0.000 0.620 266 A CB -0.688 18.364 19.000 0.087 0.000 0.822 266 A HN 0.161 nan 8.150 nan 0.000 0.443 267 L N -0.653 120.572 121.223 0.004 0.000 2.083 267 L HA -0.198 4.142 4.340 0.000 0.000 0.209 267 L C 2.487 179.358 176.870 0.001 0.000 1.083 267 L CA 1.539 56.378 54.840 -0.002 0.000 0.752 267 L CB -0.621 41.427 42.059 -0.017 0.000 0.899 267 L HN 0.473 nan 8.230 nan 0.000 0.433 268 E N -0.078 120.121 120.200 -0.002 0.000 2.268 268 E HA -0.159 4.191 4.350 0.000 0.000 0.195 268 E C 1.420 178.025 176.600 0.008 0.000 0.995 268 E CA 0.585 56.985 56.400 0.000 0.000 0.836 268 E CB 0.130 29.828 29.700 -0.003 0.000 0.763 268 E HN 0.258 nan 8.360 nan 0.000 0.491 269 K N -0.454 119.954 120.400 0.015 0.000 2.387 269 K HA 0.089 4.409 4.320 0.000 0.000 0.198 269 K C 0.945 177.558 176.600 0.022 0.000 1.022 269 K CA 0.531 56.830 56.287 0.020 0.000 1.128 269 K CB 1.014 33.531 32.500 0.028 0.000 0.853 269 K HN 0.249 nan 8.250 nan 0.000 0.523 270 G N 1.020 109.831 108.800 0.018 0.000 2.159 270 G HA2 -0.242 3.718 3.960 0.000 0.000 0.256 270 G HA3 -0.242 3.718 3.960 0.000 0.000 0.256 270 G C 0.184 175.099 174.900 0.026 0.000 0.977 270 G CA 0.220 45.332 45.100 0.020 0.000 0.652 270 G HN 0.128 nan 8.290 nan 0.000 0.531 271 V N 0.979 120.911 119.914 0.030 0.000 2.583 271 V HA 0.432 4.552 4.120 0.000 0.000 0.287 271 V C 1.077 177.189 176.094 0.031 0.000 1.051 271 V CA -0.522 61.801 62.300 0.038 0.000 1.010 271 V CB 1.765 33.618 31.823 0.050 0.000 0.988 271 V HN 0.224 nan 8.190 nan 0.000 0.478 272 V N 6.150 126.083 119.914 0.032 0.000 2.432 272 V HA 0.218 4.338 4.120 0.000 0.000 0.271 272 V C 0.135 176.238 176.094 0.015 0.000 1.046 272 V CA -0.255 62.055 62.300 0.017 0.000 0.945 272 V CB 1.447 33.283 31.823 0.021 0.000 0.992 272 V HN 0.613 nan 8.190 nan 0.000 0.471 273 V N 6.923 126.837 119.914 0.001 0.000 2.394 273 V HA 0.450 4.570 4.120 0.000 0.000 0.282 273 V C 0.023 176.098 176.094 -0.032 0.000 1.031 273 V CA -0.451 61.855 62.300 0.010 0.000 0.881 273 V CB 1.425 33.255 31.823 0.012 0.000 0.982 273 V HN 0.862 nan 8.190 nan 0.000 0.451 274 M N 6.601 126.185 119.600 -0.026 0.000 2.078 274 M HA 0.490 4.970 4.480 0.000 0.000 0.320 274 M C -0.429 175.876 176.300 0.008 0.000 0.969 274 M CA -0.358 54.878 55.300 -0.108 0.000 0.929 274 M CB 1.067 33.535 32.600 -0.220 0.000 1.504 274 M HN 0.495 nan 8.290 nan 0.000 0.419 275 R N 2.962 123.476 120.500 0.022 0.000 2.210 275 R HA 0.470 4.810 4.340 0.000 0.000 0.338 275 R C -0.216 176.122 176.300 0.064 0.000 1.062 275 R CA -0.243 55.941 56.100 0.139 0.000 0.902 275 R CB 0.972 31.369 30.300 0.162 0.000 1.050 275 R HN 0.839 nan 8.270 nan 0.000 0.461 276 S N 1.229 116.953 115.700 0.040 0.000 2.788 276 S HA 0.504 4.974 4.470 0.000 0.000 0.291 276 S C -0.477 174.065 174.600 -0.096 0.000 1.061 276 S CA -0.437 57.763 58.200 -0.000 0.000 0.923 276 S CB 1.875 65.092 63.200 0.028 0.000 1.339 276 S HN 0.506 nan 8.310 nan 0.000 0.591 277 T N -0.391 114.100 114.554 -0.105 0.000 2.916 277 T HA 0.439 4.789 4.350 0.000 0.000 0.305 277 T C 0.492 175.086 174.700 -0.177 0.000 1.119 277 T CA -0.637 61.364 62.100 -0.166 0.000 1.008 277 T CB 1.285 70.098 68.868 -0.092 0.000 1.129 277 T HN 0.708 nan 8.240 nan 0.000 0.480 278 R N 1.514 121.856 120.500 -0.264 0.000 2.276 278 R HA 0.074 4.414 4.340 0.000 0.000 0.196 278 R C 1.709 177.949 176.300 -0.099 0.000 0.961 278 R CA 1.323 57.277 56.100 -0.243 0.000 1.024 278 R CB -0.853 29.116 30.300 -0.552 0.000 0.940 278 R HN 0.680 nan 8.270 nan 0.000 0.480 279 T N -2.643 111.856 114.554 -0.091 0.000 2.720 279 T HA 0.015 4.365 4.350 0.000 0.000 0.268 279 T C 1.748 176.432 174.700 -0.027 0.000 1.037 279 T CA 1.529 63.600 62.100 -0.048 0.000 1.144 279 T CB -0.249 68.591 68.868 -0.046 0.000 0.864 279 T HN 0.529 nan 8.240 nan 0.000 0.444 280 G N 1.069 109.853 108.800 -0.026 0.000 2.316 280 G HA2 -0.122 3.839 3.960 0.000 0.000 0.203 280 G HA3 -0.122 3.839 3.960 0.000 0.000 0.203 280 G C -0.044 174.840 174.900 -0.026 0.000 0.999 280 G CA -0.029 45.061 45.100 -0.016 0.000 0.649 280 G HN 0.737 nan 8.290 nan 0.000 0.489 281 N N -0.138 118.542 118.700 -0.034 0.000 2.825 281 N HA 0.569 5.309 4.740 0.000 0.000 0.253 281 N C 0.100 175.587 175.510 -0.040 0.000 1.426 281 N CA 0.396 53.419 53.050 -0.045 0.000 0.851 281 N CB 1.983 40.437 38.487 -0.055 0.000 1.470 281 N HN 1.556 nan 8.380 nan 0.000 0.517 282 G N 0.111 108.884 108.800 -0.046 0.000 2.655 282 G HA2 -0.108 3.852 3.960 0.000 0.000 0.680 282 G HA3 -0.108 3.852 3.960 0.000 0.000 0.680 282 G C -1.339 173.558 174.900 -0.006 0.000 1.302 282 G CA -0.885 44.196 45.100 -0.031 0.000 0.872 282 G HN 0.392 nan 8.290 nan 0.000 0.540 283 I N 0.386 120.960 120.570 0.006 0.000 2.353 283 I HA 0.418 4.588 4.170 0.000 0.000 0.293 283 I C 0.763 176.904 176.117 0.040 0.000 0.992 283 I CA -0.742 60.580 61.300 0.036 0.000 1.268 283 I CB 1.105 39.128 38.000 0.039 0.000 1.387 283 I HN 0.363 nan 8.210 nan 0.000 0.478 284 V N 9.124 129.075 119.914 0.061 0.000 2.348 284 V HA 0.286 4.406 4.120 0.000 0.000 0.270 284 V C -1.854 174.289 176.094 0.081 0.000 1.037 284 V CA -1.301 61.032 62.300 0.055 0.000 0.872 284 V CB 1.269 33.123 31.823 0.051 0.000 1.002 284 V HN 0.623 nan 8.190 nan 0.000 0.464 285 P HA 0.418 nan 4.420 nan 0.000 0.279 285 P C -2.836 174.509 177.300 0.075 0.000 1.252 285 P CA -2.152 60.992 63.100 0.074 0.000 0.811 285 P CB 0.711 32.437 31.700 0.044 0.000 1.035 286 P HA 0.204 nan 4.420 nan 0.000 0.269 286 P C -0.592 176.734 177.300 0.043 0.000 1.209 286 P CA 0.722 63.866 63.100 0.074 0.000 0.776 286 P CB 0.223 31.973 31.700 0.083 0.000 0.876 287 D N 1.473 121.892 120.400 0.032 0.000 2.318 287 D HA 0.071 4.711 4.640 0.000 0.000 0.233 287 D C 0.178 176.484 176.300 0.010 0.000 1.348 287 D CA -0.244 53.767 54.000 0.018 0.000 0.983 287 D CB 0.544 41.354 40.800 0.017 0.000 1.416 287 D HN 0.025 nan 8.370 nan 0.000 0.558 288 E N 0.972 121.177 120.200 0.008 0.000 2.463 288 E HA -0.079 4.271 4.350 0.000 0.000 0.201 288 E C 1.144 177.740 176.600 -0.006 0.000 1.045 288 E CA 0.762 57.163 56.400 0.002 0.000 0.872 288 E CB 0.306 30.008 29.700 0.003 0.000 0.797 288 E HN 0.461 nan 8.360 nan 0.000 0.538 289 E N -0.501 119.695 120.200 -0.007 0.000 2.478 289 E HA 0.078 4.428 4.350 0.000 0.000 0.194 289 E C 0.284 176.871 176.600 -0.021 0.000 1.045 289 E CA 0.165 56.557 56.400 -0.013 0.000 0.868 289 E CB 0.378 30.071 29.700 -0.011 0.000 0.885 289 E HN 0.270 nan 8.360 nan 0.000 0.505 290 L N 2.004 123.215 121.223 -0.020 0.000 2.330 290 L HA 0.379 4.719 4.340 0.000 0.000 0.271 290 L C -2.202 174.646 176.870 -0.038 0.000 1.013 290 L CA -2.158 52.663 54.840 -0.032 0.000 0.816 290 L CB 1.858 43.905 42.059 -0.020 0.000 1.287 290 L HN -0.169 nan 8.230 nan 0.000 0.435 291 P HA 0.317 nan 4.420 nan 0.000 0.276 291 P C -0.039 177.230 177.300 -0.051 0.000 1.244 291 P CA 0.233 63.297 63.100 -0.060 0.000 0.801 291 P CB 1.321 32.969 31.700 -0.087 0.000 1.006 292 G N 0.175 108.950 108.800 -0.043 0.000 2.782 292 G HA2 -0.126 3.835 3.960 0.000 0.000 0.228 292 G HA3 -0.126 3.835 3.960 0.000 0.000 0.228 292 G C -1.097 173.776 174.900 -0.044 0.000 1.372 292 G CA -0.495 44.580 45.100 -0.041 0.000 0.862 292 G HN 0.546 nan 8.290 nan 0.000 0.547 293 L N -0.632 120.547 121.223 -0.074 0.000 2.397 293 L HA 0.818 5.158 4.340 0.000 0.000 0.266 293 L C 1.030 177.837 176.870 -0.106 0.000 1.040 293 L CA -0.450 54.328 54.840 -0.104 0.000 0.800 293 L CB 1.405 43.353 42.059 -0.185 0.000 1.324 293 L HN 1.333 nan 8.230 nan 0.000 0.469 294 V N -2.494 117.353 119.914 -0.113 0.000 2.769 294 V HA 0.572 4.692 4.120 0.000 0.000 0.312 294 V C 0.468 176.497 176.094 -0.108 0.000 1.061 294 V CA -0.091 62.174 62.300 -0.059 0.000 0.931 294 V CB 1.537 33.383 31.823 0.038 0.000 1.010 294 V HN 0.798 nan 8.190 nan 0.000 0.433 295 S N 0.916 116.608 115.700 -0.015 0.000 2.671 295 S HA 0.070 4.540 4.470 0.000 0.000 0.220 295 S C 0.722 175.481 174.600 0.265 0.000 0.951 295 S CA 0.492 58.779 58.200 0.143 0.000 0.932 295 S CB -0.966 62.337 63.200 0.171 0.000 0.777 295 S HN 1.266 nan 8.310 nan 0.000 0.508 296 D N 1.809 122.331 120.400 0.202 0.000 3.528 296 D HA -0.265 4.375 4.640 0.000 0.000 0.163 296 D C 0.759 177.159 176.300 0.166 0.000 1.069 296 D CA 2.437 56.586 54.000 0.248 0.000 1.082 296 D CB -1.437 39.556 40.800 0.321 0.000 0.538 296 D HN 0.654 nan 8.370 nan 0.000 0.579 297 S N 0.166 115.954 115.700 0.147 0.000 2.577 297 S HA 0.276 4.747 4.470 0.000 0.000 0.219 297 S C 0.841 175.468 174.600 0.045 0.000 0.962 297 S CA -0.560 57.684 58.200 0.073 0.000 0.921 297 S CB 0.188 63.411 63.200 0.038 0.000 0.789 297 S HN 0.361 nan 8.310 nan 0.000 0.497 298 L N 4.601 125.879 121.223 0.091 0.000 2.410 298 L HA 0.333 4.673 4.340 0.000 0.000 0.273 298 L C 0.566 177.487 176.870 0.085 0.000 1.152 298 L CA 0.085 54.956 54.840 0.051 0.000 0.855 298 L CB -0.466 41.692 42.059 0.165 0.000 1.129 298 L HN 0.506 nan 8.230 nan 0.000 0.463 299 N N 5.207 123.944 118.700 0.061 0.000 2.347 299 N HA 0.234 4.974 4.740 0.000 0.000 0.253 299 N C -2.201 173.392 175.510 0.139 0.000 1.274 299 N CA -1.721 51.385 53.050 0.092 0.000 0.941 299 N CB -0.139 38.408 38.487 0.099 0.000 1.200 299 N HN 0.161 nan 8.380 nan 0.000 0.514 300 P HA -0.175 nan 4.420 nan 0.000 0.215 300 P C 1.092 178.464 177.300 0.120 0.000 1.163 300 P CA 2.850 66.010 63.100 0.100 0.000 0.894 300 P CB -0.181 31.558 31.700 0.066 0.000 0.791 301 A N -0.994 121.883 122.820 0.095 0.000 1.908 301 A HA -0.259 4.061 4.320 0.000 0.000 0.218 301 A C 2.195 179.800 177.584 0.036 0.000 1.181 301 A CA 1.622 53.681 52.037 0.038 0.000 0.627 301 A CB -1.726 17.256 19.000 -0.030 0.000 0.818 301 A HN 0.268 nan 8.150 nan 0.000 0.445 302 H N -0.803 118.299 119.070 0.054 0.000 2.363 302 H HA 0.018 4.574 4.556 0.001 0.000 0.301 302 H C 2.609 178.050 175.328 0.188 0.000 1.074 302 H CA 1.290 57.364 56.048 0.043 0.000 1.354 302 H CB -0.289 29.323 29.762 -0.250 0.000 1.397 302 H HN 0.540 nan 8.280 nan 0.000 0.516 303 A N 1.474 124.491 122.820 0.328 0.000 1.908 303 A HA -0.218 4.103 4.320 0.000 0.000 0.218 303 A C 2.470 180.289 177.584 0.393 0.000 1.181 303 A CA 1.702 54.014 52.037 0.458 0.000 0.627 303 A CB -0.575 18.671 19.000 0.411 0.000 0.818 303 A HN 0.335 nan 8.150 nan 0.000 0.445 304 R N -0.401 120.248 120.500 0.247 0.000 2.083 304 R HA -0.133 4.208 4.340 0.000 0.000 0.237 304 R C 1.872 178.271 176.300 0.165 0.000 1.137 304 R CA 1.847 58.057 56.100 0.184 0.000 0.951 304 R CB -0.345 30.028 30.300 0.122 0.000 0.851 304 R HN 0.420 nan 8.270 nan 0.000 0.434 305 I N 1.201 121.868 120.570 0.161 0.000 2.163 305 I HA -0.266 3.904 4.170 0.000 0.000 0.243 305 I C 2.385 178.476 176.117 -0.045 0.000 1.085 305 I CA 1.039 62.406 61.300 0.112 0.000 1.347 305 I CB -1.153 36.946 38.000 0.166 0.000 1.044 305 I HN 0.326 nan 8.210 nan 0.000 0.408 306 L N 0.469 121.666 121.223 -0.044 0.000 2.093 306 L HA -0.156 4.184 4.340 0.000 0.000 0.208 306 L C 2.261 179.044 176.870 -0.145 0.000 1.085 306 L CA 1.479 56.114 54.840 -0.341 0.000 0.755 306 L CB -0.736 41.014 42.059 -0.516 0.000 0.904 306 L HN 0.130 nan 8.230 nan 0.000 0.435 307 L N -0.886 120.474 121.223 0.228 0.000 2.093 307 L HA -0.161 4.179 4.340 0.000 0.000 0.208 307 L C 2.326 179.268 176.870 0.121 0.000 1.085 307 L CA 1.831 56.856 54.840 0.308 0.000 0.755 307 L CB -0.436 41.809 42.059 0.309 0.000 0.904 307 L HN 0.307 nan 8.230 nan 0.000 0.435 308 M N -1.620 118.019 119.600 0.066 0.000 2.117 308 M HA -0.223 4.258 4.480 0.000 0.000 0.262 308 M C 1.958 178.249 176.300 -0.015 0.000 1.065 308 M CA 1.412 56.742 55.300 0.049 0.000 1.114 308 M CB -0.390 32.257 32.600 0.078 0.000 1.361 308 M HN 0.207 nan 8.290 nan 0.000 0.408 309 L N -0.230 120.879 121.223 -0.190 0.000 2.109 309 L HA -0.079 4.261 4.340 0.000 0.000 0.207 309 L C 2.795 179.528 176.870 -0.229 0.000 1.086 309 L CA 1.774 56.382 54.840 -0.387 0.000 0.760 309 L CB -1.744 39.696 42.059 -1.032 0.000 0.910 309 L HN 0.282 nan 8.230 nan 0.000 0.437 310 A N 0.049 122.776 122.820 -0.154 0.000 1.908 310 A HA -0.195 4.125 4.320 0.000 0.000 0.218 310 A C 2.279 180.038 177.584 0.291 0.000 1.181 310 A CA 1.385 53.601 52.037 0.298 0.000 0.627 310 A CB -0.713 18.561 19.000 0.456 0.000 0.818 310 A HN 0.407 nan 8.150 nan 0.000 0.445 311 L N 0.193 121.516 121.223 0.168 0.000 2.362 311 L HA -0.115 4.225 4.340 0.000 0.000 0.219 311 L C 2.652 179.594 176.870 0.120 0.000 1.134 311 L CA 1.458 56.380 54.840 0.135 0.000 0.807 311 L CB -0.582 41.538 42.059 0.102 0.000 0.927 311 L HN 0.677 nan 8.230 nan 0.000 0.447 312 T N -3.962 110.665 114.554 0.120 0.000 3.088 312 T HA 0.003 4.353 4.350 0.000 0.000 0.259 312 T C 1.863 176.637 174.700 0.123 0.000 1.122 312 T CA 0.189 62.352 62.100 0.106 0.000 1.095 312 T CB 0.089 69.012 68.868 0.092 0.000 0.930 312 T HN 0.238 nan 8.240 nan 0.000 0.508 313 R N 0.005 120.612 120.500 0.178 0.000 2.191 313 R HA 0.336 4.676 4.340 0.000 0.000 0.196 313 R C 0.879 177.272 176.300 0.156 0.000 0.991 313 R CA 0.618 56.825 56.100 0.178 0.000 1.075 313 R CB 0.265 30.723 30.300 0.263 0.000 1.040 313 R HN 0.452 nan 8.270 nan 0.000 0.526 314 T N -1.166 113.490 114.554 0.170 0.000 2.718 314 T HA 0.170 4.520 4.350 0.000 0.000 0.306 314 T C -0.485 174.270 174.700 0.092 0.000 1.485 314 T CA -0.173 61.991 62.100 0.108 0.000 0.997 314 T CB 1.593 70.507 68.868 0.078 0.000 1.504 314 T HN 0.089 nan 8.240 nan 0.000 0.497 315 S N 0.339 116.072 115.700 0.055 0.000 2.733 315 S HA 0.265 4.735 4.470 0.000 0.000 0.247 315 S C -0.019 174.594 174.600 0.022 0.000 1.043 315 S CA -0.213 58.014 58.200 0.045 0.000 1.066 315 S CB 0.147 63.370 63.200 0.038 0.000 1.045 315 S HN 0.684 nan 8.310 nan 0.000 0.586 316 D N 3.665 124.070 120.400 0.007 0.000 2.346 316 D HA 0.271 4.911 4.640 0.000 0.000 0.260 316 D C -1.638 174.645 176.300 -0.029 0.000 1.252 316 D CA -1.885 52.107 54.000 -0.014 0.000 0.895 316 D CB 1.452 42.236 40.800 -0.026 0.000 1.097 316 D HN 0.047 nan 8.370 nan 0.000 0.489 317 P HA -0.166 nan 4.420 nan 0.000 0.216 317 P C 0.967 178.245 177.300 -0.036 0.000 1.150 317 P CA 1.521 64.605 63.100 -0.026 0.000 0.843 317 P CB 0.274 31.962 31.700 -0.020 0.000 0.787 318 K N -0.832 119.548 120.400 -0.033 0.000 2.097 318 K HA -0.058 4.262 4.320 0.000 0.000 0.205 318 K C 1.930 178.491 176.600 -0.066 0.000 1.050 318 K CA 1.114 57.385 56.287 -0.027 0.000 0.938 318 K CB -0.738 31.752 32.500 -0.016 0.000 0.718 318 K HN 0.040 nan 8.250 nan 0.000 0.442 319 V N 1.741 121.577 119.914 -0.129 0.000 2.379 319 V HA -0.197 3.923 4.120 0.000 0.000 0.245 319 V C 2.143 177.940 176.094 -0.494 0.000 1.044 319 V CA 1.456 63.578 62.300 -0.296 0.000 1.036 319 V CB -0.343 31.295 31.823 -0.308 0.000 0.664 319 V HN 0.259 nan 8.190 nan 0.000 0.453 320 I N -0.097 120.314 120.570 -0.266 0.000 2.226 320 I HA -0.281 3.890 4.170 0.000 0.000 0.245 320 I C 2.641 178.838 176.117 0.135 0.000 1.100 320 I CA 1.558 62.835 61.300 -0.039 0.000 1.374 320 I CB -0.354 37.693 38.000 0.077 0.000 1.057 320 I HN 0.343 nan 8.210 nan 0.000 0.413 321 Q N 1.303 121.117 119.800 0.022 0.000 2.084 321 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 321 Q C 1.950 178.004 176.000 0.090 0.000 0.978 321 Q CA 1.884 57.699 55.803 0.020 0.000 0.844 321 Q CB -0.169 28.571 28.738 0.004 0.000 0.898 321 Q HN 0.359 nan 8.270 nan 0.000 0.426 322 E N -0.891 119.378 120.200 0.116 0.000 2.110 322 E HA -0.168 4.183 4.350 0.000 0.000 0.193 322 E C 1.666 178.488 176.600 0.369 0.000 0.988 322 E CA 1.460 57.991 56.400 0.218 0.000 0.804 322 E CB -0.462 29.313 29.700 0.124 0.000 0.745 322 E HN 0.665 nan 8.360 nan 0.000 0.458 323 Y N -1.200 119.288 120.300 0.312 0.000 2.165 323 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 323 Y C 1.915 178.020 175.900 0.342 0.000 1.155 323 Y CA 0.635 58.981 58.100 0.410 0.000 1.164 323 Y CB -0.248 38.422 38.460 0.349 0.000 0.978 323 Y HN 0.062 nan 8.280 nan 0.000 0.513 324 F N -1.146 118.974 119.950 0.284 0.000 2.451 324 F HA -0.198 4.329 4.527 0.000 0.000 0.299 324 F C 1.938 177.790 175.800 0.087 0.000 1.101 324 F CA 0.970 59.049 58.000 0.131 0.000 1.436 324 F CB -0.101 38.878 39.000 -0.035 0.000 1.074 324 F HN 0.215 nan 8.300 nan 0.000 0.553 325 H N -1.696 117.582 119.070 0.348 0.000 2.575 325 H HA 0.129 4.685 4.556 0.001 0.000 0.267 325 H C 2.001 177.432 175.328 0.172 0.000 0.966 325 H CA 1.457 57.641 56.048 0.226 0.000 1.165 325 H CB -0.144 29.723 29.762 0.175 0.000 1.433 325 H HN 0.265 nan 8.280 nan 0.000 0.544 326 T N -3.510 111.219 114.554 0.292 0.000 2.958 326 T HA 0.142 4.492 4.350 0.000 0.000 0.256 326 T C 0.425 175.085 174.700 -0.067 0.000 0.983 326 T CA -0.179 61.982 62.100 0.102 0.000 0.924 326 T CB 0.205 69.096 68.868 0.039 0.000 1.136 326 T HN -0.073 nan 8.240 nan 0.000 0.506 327 Y N 0.000 120.387 120.300 0.146 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.186 58.100 0.143 0.000 1.940 327 Y CB 0.000 38.529 38.460 0.115 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758