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 3pkp_1_J DATA FIRST_RESID 2 DATA SEQUENCE KTRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VSPSPDGLAQ AFIIGEEFIG DATA SEQUENCE HDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DQKGTAVSLE EKPLQPKSNY AVTGLYFYDN SVVEMAKNLK PSARGELEIT DATA SEQUENCE DINRIYMEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK NFINAQQVIE LAGPLSKNDY GKYLLKMVK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.595 176.600 -0.008 0.000 0.988 2 K CA 0.000 56.288 56.287 0.003 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 T N -1.055 113.492 114.554 -0.012 0.000 3.033 3 T HA 0.335 4.685 4.350 0.000 0.000 0.362 3 T C -1.400 173.291 174.700 -0.016 0.000 1.723 3 T CA -1.034 61.053 62.100 -0.021 0.000 1.110 3 T CB 1.012 69.853 68.868 -0.045 0.000 1.515 3 T HN 0.124 nan 8.240 nan 0.000 0.484 4 R N 1.658 122.159 120.500 0.002 0.000 2.316 4 R HA 0.556 4.897 4.340 0.000 0.000 0.314 4 R C -0.144 176.169 176.300 0.022 0.000 1.069 4 R CA -0.546 55.573 56.100 0.031 0.000 0.959 4 R CB 0.728 31.062 30.300 0.058 0.000 0.987 4 R HN 0.507 nan 8.270 nan 0.000 0.446 5 K N 1.031 121.449 120.400 0.030 0.000 2.328 5 K HA 0.584 4.905 4.320 0.000 0.000 0.246 5 K C -0.280 176.407 176.600 0.144 0.000 0.955 5 K CA -0.833 55.498 56.287 0.073 0.000 0.817 5 K CB 2.560 34.985 32.500 -0.125 0.000 1.208 5 K HN 0.711 nan 8.250 nan 0.000 0.432 6 G N 1.310 110.248 108.800 0.230 0.000 2.619 6 G HA2 0.724 4.684 3.960 0.000 0.000 0.296 6 G HA3 0.724 4.684 3.960 0.000 0.000 0.296 6 G C -1.275 173.673 174.900 0.080 0.000 1.334 6 G CA -0.624 44.538 45.100 0.104 0.000 0.934 6 G HN 0.448 nan 8.290 nan 0.000 0.476 7 I N 0.765 121.316 120.570 -0.030 0.000 2.533 7 I HA 0.388 4.558 4.170 0.000 0.000 0.290 7 I C -0.672 175.353 176.117 -0.153 0.000 1.056 7 I CA -0.691 60.510 61.300 -0.164 0.000 1.057 7 I CB 2.409 40.294 38.000 -0.192 0.000 1.240 7 I HN 0.198 nan 8.210 nan 0.000 0.423 8 I N 6.712 127.169 120.570 -0.189 0.000 2.339 8 I HA 0.326 4.496 4.170 0.000 0.000 0.290 8 I C -0.389 175.628 176.117 -0.167 0.000 0.994 8 I CA -0.627 60.589 61.300 -0.141 0.000 1.191 8 I CB 1.381 39.302 38.000 -0.132 0.000 1.343 8 I HN 0.304 nan 8.210 nan 0.000 0.458 9 L N 6.602 127.757 121.223 -0.114 0.000 2.295 9 L HA 0.374 4.714 4.340 0.000 0.000 0.288 9 L C 0.757 177.571 176.870 -0.093 0.000 1.079 9 L CA 0.016 54.790 54.840 -0.111 0.000 0.830 9 L CB 0.876 42.888 42.059 -0.077 0.000 1.200 9 L HN 0.769 nan 8.230 nan 0.000 0.438 10 A N 2.811 125.541 122.820 -0.150 0.000 2.610 10 A HA 0.575 4.895 4.320 0.000 0.000 0.290 10 A C 0.602 178.131 177.584 -0.092 0.000 1.001 10 A CA 0.119 52.043 52.037 -0.188 0.000 1.004 10 A CB 0.302 19.007 19.000 -0.491 0.000 1.220 10 A HN 0.732 nan 8.150 nan 0.000 0.507 11 G N -0.723 108.064 108.800 -0.021 0.000 3.310 11 G HA2 0.688 4.648 3.960 0.000 0.000 0.176 11 G HA3 0.688 4.648 3.960 0.000 0.000 0.176 11 G C 0.695 175.627 174.900 0.053 0.000 1.307 11 G CA -0.142 44.987 45.100 0.049 0.000 0.935 11 G HN 1.758 nan 8.290 nan 0.000 0.628 12 G N -1.767 107.058 108.800 0.041 0.000 2.757 12 G HA2 0.054 4.014 3.960 0.000 0.000 0.638 12 G HA3 0.054 4.014 3.960 0.000 0.000 0.638 12 G C 0.637 175.561 174.900 0.041 0.000 1.344 12 G CA 0.424 45.541 45.100 0.029 0.000 0.855 12 G HN 1.201 nan 8.290 nan 0.000 0.537 13 S N -0.176 115.532 115.700 0.014 0.000 2.497 13 S HA 0.388 4.858 4.470 0.000 0.000 0.218 13 S C 2.055 176.630 174.600 -0.042 0.000 1.023 13 S CA 1.464 59.676 58.200 0.022 0.000 0.913 13 S CB 0.219 63.429 63.200 0.016 0.000 0.800 13 S HN 2.602 nan 8.310 nan 0.000 0.505 14 G N 2.565 111.307 108.800 -0.095 0.000 2.283 14 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 14 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 14 G C 0.939 175.590 174.900 -0.416 0.000 1.029 14 G CA 1.095 46.099 45.100 -0.161 0.000 0.840 14 G HN 0.653 nan 8.290 nan 0.000 0.505 15 T N -2.249 111.953 114.554 -0.587 0.000 2.778 15 T HA -0.169 4.181 4.350 0.000 0.000 0.269 15 T C 2.123 176.411 174.700 -0.686 0.000 1.050 15 T CA 1.683 63.134 62.100 -1.082 0.000 1.137 15 T CB -0.234 68.281 68.868 -0.588 0.000 0.860 15 T HN 0.564 nan 8.240 nan 0.000 0.468 16 R N 0.270 120.540 120.500 -0.382 0.000 2.189 16 R HA 0.228 4.568 4.340 0.000 0.000 0.223 16 R C 2.039 178.138 176.300 -0.335 0.000 1.092 16 R CA 0.854 56.791 56.100 -0.271 0.000 0.989 16 R CB -0.326 29.846 30.300 -0.214 0.000 0.876 16 R HN 0.429 nan 8.270 nan 0.000 0.457 17 L N -0.115 120.897 121.223 -0.351 0.000 2.607 17 L HA 0.127 4.467 4.340 0.000 0.000 0.228 17 L C -0.162 176.757 176.870 0.083 0.000 1.123 17 L CA -0.512 54.124 54.840 -0.340 0.000 0.890 17 L CB 0.103 42.040 42.059 -0.204 0.000 1.103 17 L HN 0.040 nan 8.230 nan 0.000 0.468 18 Y N 1.777 122.096 120.300 0.032 0.000 2.904 18 Y HA -0.032 4.519 4.550 0.000 0.000 0.336 18 Y C -1.078 174.934 175.900 0.187 0.000 1.263 18 Y CA -2.177 55.976 58.100 0.089 0.000 1.547 18 Y CB -0.319 38.173 38.460 0.053 0.000 1.272 18 Y HN 0.049 nan 8.280 nan 0.000 0.596 19 P HA -0.006 nan 4.420 nan 0.000 0.261 19 P C 1.049 178.446 177.300 0.161 0.000 1.268 19 P CA 0.581 63.777 63.100 0.161 0.000 0.833 19 P CB 0.107 31.833 31.700 0.044 0.000 1.231 20 V N -1.190 118.858 119.914 0.223 0.000 3.141 20 V HA -0.023 4.097 4.120 0.000 0.000 0.265 20 V C 1.478 177.662 176.094 0.149 0.000 1.126 20 V CA 2.039 64.434 62.300 0.157 0.000 1.141 20 V CB -1.982 29.938 31.823 0.161 0.000 0.743 20 V HN 0.191 nan 8.190 nan 0.000 0.492 21 T N -4.041 110.650 114.554 0.228 0.000 3.134 21 T HA 0.344 4.694 4.350 0.000 0.000 0.260 21 T C 1.363 176.212 174.700 0.247 0.000 1.027 21 T CA 0.193 62.422 62.100 0.214 0.000 0.913 21 T CB 0.143 69.124 68.868 0.188 0.000 1.046 21 T HN 0.367 nan 8.240 nan 0.000 0.553 22 M N 0.981 120.662 119.600 0.136 0.000 2.175 22 M HA 0.167 4.648 4.480 0.000 0.000 0.264 22 M C 2.164 178.462 176.300 -0.004 0.000 1.063 22 M CA 1.610 56.889 55.300 -0.037 0.000 1.119 22 M CB -0.028 32.455 32.600 -0.195 0.000 1.377 22 M HN 0.516 nan 8.290 nan 0.000 0.415 23 A N -0.797 122.030 122.820 0.011 0.000 2.585 23 A HA 0.436 4.756 4.320 0.000 0.000 0.266 23 A C -0.040 177.546 177.584 0.004 0.000 1.178 23 A CA -0.260 51.778 52.037 0.002 0.000 0.966 23 A CB 0.666 19.657 19.000 -0.015 0.000 1.170 23 A HN 0.151 nan 8.150 nan 0.000 0.558 24 V N 0.590 120.519 119.914 0.025 0.000 2.525 24 V HA 0.398 4.519 4.120 0.000 0.000 0.299 24 V C 0.437 176.555 176.094 0.039 0.000 1.034 24 V CA -0.758 61.548 62.300 0.010 0.000 0.863 24 V CB 1.531 33.359 31.823 0.008 0.000 0.999 24 V HN 0.338 nan 8.190 nan 0.000 0.423 25 S N 3.309 119.023 115.700 0.023 0.000 2.558 25 S HA 0.005 4.475 4.470 0.000 0.000 0.293 25 S C 1.408 176.071 174.600 0.106 0.000 1.292 25 S CA 0.353 58.607 58.200 0.090 0.000 1.063 25 S CB 0.410 63.692 63.200 0.137 0.000 0.831 25 S HN 0.889 nan 8.310 nan 0.000 0.499 26 K N 3.159 123.630 120.400 0.119 0.000 2.127 26 K HA -0.208 4.112 4.320 0.000 0.000 0.208 26 K C 1.581 178.263 176.600 0.136 0.000 1.047 26 K CA 2.000 58.344 56.287 0.095 0.000 0.927 26 K CB -0.168 32.366 32.500 0.057 0.000 0.716 26 K HN 0.657 nan 8.250 nan 0.000 0.450 27 Q N 0.061 120.003 119.800 0.238 0.000 2.482 27 Q HA 0.111 4.451 4.340 0.000 0.000 0.209 27 Q C 1.132 177.349 176.000 0.360 0.000 0.961 27 Q CA 0.489 56.486 55.803 0.324 0.000 0.945 27 Q CB 0.347 29.316 28.738 0.384 0.000 1.012 27 Q HN 0.353 nan 8.270 nan 0.000 0.515 28 L N -0.664 120.671 121.223 0.187 0.000 2.664 28 L HA 0.224 4.564 4.340 0.000 0.000 0.233 28 L C -0.030 176.860 176.870 0.034 0.000 1.113 28 L CA -0.211 54.656 54.840 0.045 0.000 0.896 28 L CB 0.314 42.272 42.059 -0.169 0.000 1.163 28 L HN 0.140 nan 8.230 nan 0.000 0.497 29 L N 2.153 123.412 121.223 0.061 0.000 2.461 29 L HA 0.147 4.487 4.340 0.000 0.000 0.272 29 L C -1.959 174.942 176.870 0.052 0.000 1.197 29 L CA -1.581 53.286 54.840 0.046 0.000 0.836 29 L CB -0.012 42.077 42.059 0.050 0.000 1.105 29 L HN -0.158 nan 8.230 nan 0.000 0.477 30 P HA 0.159 nan 4.420 nan 0.000 0.281 30 P C -0.873 176.470 177.300 0.071 0.000 1.252 30 P CA -0.213 62.914 63.100 0.044 0.000 0.778 30 P CB 1.002 32.709 31.700 0.012 0.000 0.895 31 I N 5.917 126.558 120.570 0.118 0.000 2.307 31 I HA 0.101 4.271 4.170 0.000 0.000 0.287 31 I C 1.176 177.434 176.117 0.235 0.000 1.054 31 I CA -0.300 61.048 61.300 0.080 0.000 1.218 31 I CB -0.982 36.909 38.000 -0.180 0.000 1.398 31 I HN 0.527 nan 8.210 nan 0.000 0.475 32 Y N 6.052 126.372 120.300 0.033 0.000 2.819 32 Y HA -0.441 4.109 4.550 0.000 0.000 0.471 32 Y C 1.126 177.059 175.900 0.056 0.000 1.144 32 Y CA 2.162 60.284 58.100 0.037 0.000 2.720 32 Y CB -0.843 37.634 38.460 0.027 0.000 1.169 32 Y HN 0.723 nan 8.280 nan 0.000 0.619 33 D N 1.655 121.826 120.400 -0.381 0.000 2.402 33 D HA 0.229 4.869 4.640 0.000 0.000 0.216 33 D C -0.384 175.861 176.300 -0.092 0.000 1.128 33 D CA 0.203 53.971 54.000 -0.386 0.000 0.833 33 D CB -0.037 40.416 40.800 -0.579 0.000 0.971 33 D HN 0.501 nan 8.370 nan 0.000 0.503 34 K N 0.569 120.963 120.400 -0.009 0.000 2.426 34 K HA 0.507 4.827 4.320 0.000 0.000 0.251 34 K C -2.942 173.592 176.600 -0.110 0.000 0.941 34 K CA -2.273 53.913 56.287 -0.169 0.000 0.808 34 K CB 2.099 34.501 32.500 -0.162 0.000 1.265 34 K HN -0.219 nan 8.250 nan 0.000 0.432 35 P HA -0.062 nan 4.420 nan 0.000 0.265 35 P C 0.569 177.983 177.300 0.190 0.000 1.187 35 P CA 0.116 63.175 63.100 -0.069 0.000 0.766 35 P CB 0.480 32.121 31.700 -0.099 0.000 0.820 36 M N 3.871 123.622 119.600 0.252 0.000 2.116 36 M HA -0.229 4.251 4.480 0.000 0.000 0.255 36 M C 1.636 178.215 176.300 0.466 0.000 1.075 36 M CA 2.018 57.520 55.300 0.337 0.000 1.087 36 M CB -0.464 32.251 32.600 0.193 0.000 1.340 36 M HN 0.337 nan 8.290 nan 0.000 0.402 37 I N -0.302 120.517 120.570 0.416 0.000 2.700 37 I HA -0.296 3.874 4.170 0.000 0.000 0.261 37 I C 1.400 177.781 176.117 0.440 0.000 1.219 37 I CA 0.914 62.456 61.300 0.403 0.000 1.463 37 I CB -0.184 38.064 38.000 0.413 0.000 1.092 37 I HN 0.319 nan 8.210 nan 0.000 0.452 38 Y N 0.273 120.689 120.300 0.192 0.000 2.256 38 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 38 Y C 2.110 177.959 175.900 -0.085 0.000 1.155 38 Y CA 1.375 59.475 58.100 0.000 0.000 1.203 38 Y CB -1.119 37.240 38.460 -0.167 0.000 0.980 38 Y HN 0.261 nan 8.280 nan 0.000 0.530 39 Y N -0.164 120.303 120.300 0.279 0.000 2.130 39 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 39 Y C -0.010 176.013 175.900 0.205 0.000 1.124 39 Y CA 1.219 59.449 58.100 0.217 0.000 1.118 39 Y CB -2.088 36.489 38.460 0.195 0.000 0.994 39 Y HN 0.035 nan 8.280 nan 0.000 0.497 40 P HA -0.167 nan 4.420 nan 0.000 0.218 40 P C 1.770 179.164 177.300 0.157 0.000 1.149 40 P CA 1.238 64.498 63.100 0.266 0.000 0.817 40 P CB 0.013 31.846 31.700 0.223 0.000 0.785 41 L N 0.252 121.556 121.223 0.135 0.000 2.056 41 L HA -0.065 4.275 4.340 0.000 0.000 0.207 41 L C 2.308 179.196 176.870 0.031 0.000 1.078 41 L CA 2.006 56.887 54.840 0.069 0.000 0.749 41 L CB -1.522 40.578 42.059 0.069 0.000 0.901 41 L HN -0.158 nan 8.230 nan 0.000 0.433 42 S N -0.971 114.732 115.700 0.006 0.000 2.382 42 S HA -0.180 4.291 4.470 0.000 0.000 0.228 42 S C 1.792 176.414 174.600 0.037 0.000 1.027 42 S CA 1.611 59.797 58.200 -0.023 0.000 0.991 42 S CB -0.580 62.592 63.200 -0.047 0.000 0.823 42 S HN 0.599 nan 8.310 nan 0.000 0.469 43 T N 3.158 117.765 114.554 0.087 0.000 2.684 43 T HA -0.021 4.329 4.350 0.000 0.000 0.267 43 T C 1.739 176.452 174.700 0.020 0.000 1.036 43 T CA 1.098 63.237 62.100 0.065 0.000 1.148 43 T CB -0.514 68.408 68.868 0.089 0.000 0.863 43 T HN 0.282 nan 8.240 nan 0.000 0.436 44 L N 0.175 121.411 121.223 0.021 0.000 2.042 44 L HA -0.125 4.215 4.340 0.000 0.000 0.210 44 L C 2.693 179.612 176.870 0.081 0.000 1.076 44 L CA 1.416 56.273 54.840 0.028 0.000 0.749 44 L CB -0.634 41.434 42.059 0.016 0.000 0.893 44 L HN 0.331 nan 8.230 nan 0.000 0.432 45 M N -0.557 119.098 119.600 0.092 0.000 2.175 45 M HA -0.196 4.284 4.480 0.000 0.000 0.264 45 M C 2.208 178.592 176.300 0.139 0.000 1.063 45 M CA 1.636 57.037 55.300 0.169 0.000 1.119 45 M CB -0.308 32.374 32.600 0.136 0.000 1.377 45 M HN 0.224 nan 8.290 nan 0.000 0.415 46 L N -0.355 120.904 121.223 0.060 0.000 2.362 46 L HA -0.089 4.251 4.340 0.000 0.000 0.219 46 L C 2.270 179.175 176.870 0.059 0.000 1.134 46 L CA 0.460 55.318 54.840 0.030 0.000 0.807 46 L CB -0.619 41.447 42.059 0.011 0.000 0.927 46 L HN 0.266 nan 8.230 nan 0.000 0.447 47 A N -0.537 122.339 122.820 0.093 0.000 2.307 47 A HA 0.375 4.695 4.320 0.000 0.000 0.218 47 A C 1.650 179.316 177.584 0.137 0.000 1.228 47 A CA 0.550 52.659 52.037 0.119 0.000 0.857 47 A CB -0.259 18.858 19.000 0.195 0.000 0.897 47 A HN 0.458 nan 8.150 nan 0.000 0.495 48 G N -0.411 108.490 108.800 0.169 0.000 2.147 48 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 48 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 48 G C 0.049 175.032 174.900 0.139 0.000 1.005 48 G CA 0.309 45.535 45.100 0.210 0.000 0.713 48 G HN 0.494 nan 8.290 nan 0.000 0.515 49 I N 0.357 121.006 120.570 0.130 0.000 2.337 49 I HA 0.302 4.472 4.170 0.000 0.000 0.291 49 I C 1.510 177.658 176.117 0.052 0.000 1.046 49 I CA -0.452 60.896 61.300 0.081 0.000 1.324 49 I CB 0.904 38.952 38.000 0.079 0.000 1.409 49 I HN 0.067 nan 8.210 nan 0.000 0.494 50 R N 3.081 123.569 120.500 -0.021 0.000 2.446 50 R HA 0.170 4.510 4.340 0.000 0.000 0.254 50 R C -0.670 175.624 176.300 -0.011 0.000 0.918 50 R CA -0.079 55.968 56.100 -0.089 0.000 1.069 50 R CB 0.473 30.597 30.300 -0.294 0.000 1.194 50 R HN 0.562 nan 8.270 nan 0.000 0.534 51 D N 1.086 121.513 120.400 0.046 0.000 2.414 51 D HA 0.413 5.053 4.640 0.000 0.000 0.232 51 D C -0.658 175.808 176.300 0.276 0.000 1.070 51 D CA -0.033 54.049 54.000 0.137 0.000 0.839 51 D CB 1.523 42.383 40.800 0.100 0.000 1.079 51 D HN -0.046 nan 8.370 nan 0.000 0.521 52 I N 2.169 122.834 120.570 0.158 0.000 2.533 52 I HA 0.294 4.464 4.170 0.000 0.000 0.290 52 I C -1.121 174.774 176.117 -0.370 0.000 1.056 52 I CA -1.185 60.101 61.300 -0.023 0.000 1.057 52 I CB 2.066 40.037 38.000 -0.049 0.000 1.240 52 I HN 0.100 nan 8.210 nan 0.000 0.423 53 L N 7.821 128.596 121.223 -0.747 0.000 2.295 53 L HA 0.607 4.947 4.340 0.000 0.000 0.285 53 L C -0.905 175.626 176.870 -0.564 0.000 1.035 53 L CA 0.072 54.373 54.840 -0.898 0.000 0.806 53 L CB 1.048 42.257 42.059 -1.418 0.000 1.214 53 L HN 0.402 nan 8.230 nan 0.000 0.426 54 I N 6.514 126.749 120.570 -0.559 0.000 2.362 54 I HA 0.382 4.552 4.170 0.000 0.000 0.289 54 I C -0.594 175.343 176.117 -0.300 0.000 0.994 54 I CA -0.373 60.661 61.300 -0.443 0.000 1.158 54 I CB 1.466 39.138 38.000 -0.548 0.000 1.315 54 I HN 0.514 nan 8.210 nan 0.000 0.451 55 I N 5.499 125.922 120.570 -0.246 0.000 2.339 55 I HA 0.395 4.565 4.170 0.000 0.000 0.290 55 I C 0.134 176.172 176.117 -0.131 0.000 0.994 55 I CA 0.082 61.287 61.300 -0.159 0.000 1.191 55 I CB 1.733 39.635 38.000 -0.164 0.000 1.343 55 I HN 0.535 nan 8.210 nan 0.000 0.458 56 S N 3.314 118.986 115.700 -0.047 0.000 2.794 56 S HA 0.600 5.070 4.470 0.000 0.000 0.299 56 S C -0.246 174.391 174.600 0.062 0.000 1.179 56 S CA -0.479 57.726 58.200 0.008 0.000 0.838 56 S CB 1.684 64.919 63.200 0.059 0.000 1.206 56 S HN 0.695 nan 8.310 nan 0.000 0.523 57 T N 0.521 115.139 114.554 0.106 0.000 2.788 57 T HA 0.427 4.777 4.350 0.000 0.000 0.287 57 T C -2.130 172.620 174.700 0.083 0.000 1.007 57 T CA -1.079 61.071 62.100 0.084 0.000 1.005 57 T CB 0.316 69.239 68.868 0.093 0.000 1.012 57 T HN 0.343 nan 8.240 nan 0.000 0.530 58 P HA -0.120 nan 4.420 nan 0.000 0.216 58 P C 1.925 179.252 177.300 0.044 0.000 1.153 58 P CA 0.941 64.067 63.100 0.044 0.000 0.848 58 P CB -0.012 31.706 31.700 0.030 0.000 0.787 59 Q N -0.715 119.111 119.800 0.044 0.000 2.187 59 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 59 Q C 0.832 176.849 176.000 0.030 0.000 0.957 59 Q CA 1.547 57.368 55.803 0.029 0.000 0.857 59 Q CB -0.929 27.823 28.738 0.023 0.000 0.929 59 Q HN 0.246 nan 8.270 nan 0.000 0.453 60 D N 0.505 120.948 120.400 0.071 0.000 2.389 60 D HA 0.065 4.705 4.640 0.000 0.000 0.206 60 D C 1.296 177.705 176.300 0.182 0.000 1.055 60 D CA 0.489 54.531 54.000 0.070 0.000 0.856 60 D CB 0.383 41.254 40.800 0.118 0.000 0.957 60 D HN 0.191 nan 8.370 nan 0.000 0.509 61 T N 1.718 116.404 114.554 0.220 0.000 2.720 61 T HA -0.108 4.242 4.350 0.000 0.000 0.268 61 T C -0.923 173.838 174.700 0.102 0.000 1.037 61 T CA 1.152 63.406 62.100 0.258 0.000 1.144 61 T CB -0.840 68.116 68.868 0.147 0.000 0.864 61 T HN 0.179 nan 8.240 nan 0.000 0.444 62 P HA -0.005 nan 4.420 nan 0.000 0.218 62 P C 1.554 178.802 177.300 -0.088 0.000 1.149 62 P CA 0.845 63.900 63.100 -0.075 0.000 0.817 62 P CB 0.021 31.686 31.700 -0.058 0.000 0.785 63 R N -1.217 119.224 120.500 -0.097 0.000 2.075 63 R HA -0.012 4.328 4.340 0.000 0.000 0.232 63 R C 2.162 178.348 176.300 -0.190 0.000 1.126 63 R CA 1.186 57.177 56.100 -0.182 0.000 0.963 63 R CB -1.611 28.525 30.300 -0.273 0.000 0.858 63 R HN 0.282 nan 8.270 nan 0.000 0.435 64 F N 1.788 121.749 119.950 0.020 0.000 2.161 64 F HA -0.154 4.373 4.527 0.000 0.000 0.300 64 F C 2.544 178.355 175.800 0.019 0.000 1.089 64 F CA 1.272 59.331 58.000 0.097 0.000 1.282 64 F CB -0.411 38.725 39.000 0.226 0.000 1.010 64 F HN 0.096 nan 8.300 nan 0.000 0.485 65 Q N -0.432 119.321 119.800 -0.078 0.000 2.123 65 Q HA -0.232 4.108 4.340 0.000 0.000 0.199 65 Q C 2.239 178.167 176.000 -0.121 0.000 0.966 65 Q CA 1.256 56.868 55.803 -0.320 0.000 0.845 65 Q CB -0.343 28.070 28.738 -0.541 0.000 0.907 65 Q HN 0.521 nan 8.270 nan 0.000 0.439 66 Q N 0.615 120.362 119.800 -0.089 0.000 2.124 66 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 66 Q C 2.025 178.005 176.000 -0.032 0.000 0.977 66 Q CA 1.007 56.770 55.803 -0.067 0.000 0.850 66 Q CB 0.052 28.746 28.738 -0.074 0.000 0.901 66 Q HN 0.311 nan 8.270 nan 0.000 0.429 67 L N -0.343 120.886 121.223 0.011 0.000 2.131 67 L HA -0.000 4.340 4.340 0.000 0.000 0.206 67 L C 1.564 178.485 176.870 0.084 0.000 1.087 67 L CA 1.554 56.436 54.840 0.071 0.000 0.767 67 L CB 0.065 42.204 42.059 0.133 0.000 0.917 67 L HN 0.260 nan 8.230 nan 0.000 0.441 68 L N -1.535 119.748 121.223 0.100 0.000 2.642 68 L HA 0.442 4.782 4.340 0.000 0.000 0.233 68 L C 1.509 178.346 176.870 -0.056 0.000 1.077 68 L CA 0.210 55.075 54.840 0.041 0.000 0.879 68 L CB -0.469 41.743 42.059 0.255 0.000 1.151 68 L HN 0.413 nan 8.230 nan 0.000 0.495 69 G N 2.251 111.045 108.800 -0.012 0.000 2.582 69 G HA2 -0.417 3.543 3.960 0.000 0.000 0.288 69 G HA3 -0.417 3.543 3.960 0.000 0.000 0.288 69 G C 0.220 175.167 174.900 0.078 0.000 1.247 69 G CA 0.601 45.683 45.100 -0.031 0.000 0.972 69 G HN 0.526 nan 8.290 nan 0.000 0.557 70 D N 0.487 120.907 120.400 0.033 0.000 2.342 70 D HA 0.409 5.050 4.640 0.000 0.000 0.221 70 D C 1.773 178.091 176.300 0.030 0.000 1.101 70 D CA 1.009 55.062 54.000 0.088 0.000 0.837 70 D CB -0.292 40.542 40.800 0.058 0.000 0.938 70 D HN 2.131 nan 8.370 nan 0.000 0.508 71 G N 0.691 109.460 108.800 -0.051 0.000 2.196 71 G HA2 -0.415 3.545 3.960 0.000 0.000 0.268 71 G HA3 -0.415 3.545 3.960 0.000 0.000 0.268 71 G C 1.323 176.196 174.900 -0.045 0.000 0.975 71 G CA 1.090 46.142 45.100 -0.081 0.000 0.648 71 G HN 0.671 nan 8.290 nan 0.000 0.538 72 S N 0.453 116.124 115.700 -0.049 0.000 2.419 72 S HA -0.198 4.272 4.470 0.000 0.000 0.235 72 S C 2.121 176.716 174.600 -0.009 0.000 1.019 72 S CA 1.734 59.928 58.200 -0.010 0.000 0.982 72 S CB -0.291 62.903 63.200 -0.010 0.000 0.789 72 S HN 0.951 nan 8.310 nan 0.000 0.490 73 Q N -0.317 119.407 119.800 -0.126 0.000 2.364 73 Q HA -0.090 4.250 4.340 0.000 0.000 0.207 73 Q C 0.577 176.623 176.000 0.077 0.000 0.970 73 Q CA 0.851 56.577 55.803 -0.127 0.000 0.888 73 Q CB -0.437 28.094 28.738 -0.345 0.000 0.951 73 Q HN 0.807 nan 8.270 nan 0.000 0.469 74 W N 0.047 121.399 121.300 0.086 0.000 2.846 74 W HA 0.476 5.136 4.660 0.000 0.000 0.391 74 W C 0.718 177.353 176.519 0.193 0.000 1.011 74 W CA -0.170 57.253 57.345 0.131 0.000 1.832 74 W CB 0.235 29.756 29.460 0.101 0.000 1.151 74 W HN 0.378 nan 8.180 nan 0.000 0.582 75 G N 1.208 110.188 108.800 0.300 0.000 2.143 75 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 75 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 75 G C -0.027 174.889 174.900 0.027 0.000 0.991 75 G CA 0.302 45.501 45.100 0.164 0.000 0.689 75 G HN 0.170 nan 8.290 nan 0.000 0.522 76 L N -0.697 120.588 121.223 0.104 0.000 2.335 76 L HA 0.678 5.018 4.340 0.000 0.000 0.268 76 L C 0.214 177.105 176.870 0.035 0.000 1.016 76 L CA -1.329 53.543 54.840 0.054 0.000 0.805 76 L CB 1.451 43.602 42.059 0.153 0.000 1.311 76 L HN 0.105 nan 8.230 nan 0.000 0.456 77 N N 1.522 120.239 118.700 0.029 0.000 2.573 77 N HA 0.424 5.164 4.740 0.000 0.000 0.262 77 N C -1.611 173.916 175.510 0.029 0.000 1.029 77 N CA -0.298 52.773 53.050 0.035 0.000 0.882 77 N CB 0.859 39.370 38.487 0.040 0.000 1.204 77 N HN 0.492 nan 8.380 nan 0.000 0.519 78 L N 2.114 123.341 121.223 0.007 0.000 2.322 78 L HA 0.510 4.851 4.340 0.000 0.000 0.279 78 L C 0.310 177.104 176.870 -0.125 0.000 1.036 78 L CA -0.599 54.178 54.840 -0.105 0.000 0.807 78 L CB 1.611 43.610 42.059 -0.100 0.000 1.226 78 L HN 0.354 nan 8.230 nan 0.000 0.433 79 Q N 1.810 121.405 119.800 -0.342 0.000 2.456 79 Q HA 0.565 4.905 4.340 0.000 0.000 0.283 79 Q C -1.839 173.889 176.000 -0.452 0.000 1.084 79 Q CA -0.850 54.837 55.803 -0.193 0.000 0.801 79 Q CB 3.154 31.832 28.738 -0.100 0.000 1.434 79 Q HN 0.387 nan 8.270 nan 0.000 0.419 80 Y N -0.112 120.132 120.300 -0.093 0.000 2.545 80 Y HA 0.642 5.192 4.550 0.000 0.000 0.348 80 Y C -0.517 175.332 175.900 -0.085 0.000 1.002 80 Y CA -0.926 57.119 58.100 -0.092 0.000 1.039 80 Y CB 2.490 40.928 38.460 -0.037 0.000 1.271 80 Y HN 0.415 nan 8.280 nan 0.000 0.467 81 K N 0.584 121.013 120.400 0.047 0.000 2.542 81 K HA 0.651 4.971 4.320 0.000 0.000 0.259 81 K C -2.076 174.530 176.600 0.010 0.000 0.932 81 K CA -0.544 55.748 56.287 0.008 0.000 0.820 81 K CB 2.001 34.468 32.500 -0.054 0.000 1.345 81 K HN 0.434 nan 8.250 nan 0.000 0.432 82 V N 2.369 122.293 119.914 0.017 0.000 2.465 82 V HA 0.329 4.449 4.120 0.000 0.000 0.279 82 V C 0.097 176.191 176.094 -0.000 0.000 1.045 82 V CA -0.584 61.727 62.300 0.019 0.000 0.938 82 V CB 1.527 33.366 31.823 0.026 0.000 0.986 82 V HN 0.813 nan 8.190 nan 0.000 0.467 83 S N 6.202 121.900 115.700 -0.003 0.000 2.531 83 S HA 0.248 4.718 4.470 0.000 0.000 0.279 83 S C -0.835 173.764 174.600 -0.002 0.000 1.305 83 S CA -0.881 57.311 58.200 -0.013 0.000 1.058 83 S CB 0.938 64.129 63.200 -0.015 0.000 0.899 83 S HN 0.748 nan 8.310 nan 0.000 0.493 84 P HA 0.121 nan 4.420 nan 0.000 0.228 84 P C 0.073 177.375 177.300 0.002 0.000 1.166 84 P CA 0.198 63.298 63.100 0.000 0.000 0.812 84 P CB 0.213 31.912 31.700 -0.002 0.000 0.857 85 S N -0.388 115.311 115.700 -0.001 0.000 2.513 85 S HA 0.526 4.996 4.470 0.000 0.000 0.299 85 S C -2.009 172.593 174.600 0.003 0.000 1.087 85 S CA -1.657 56.545 58.200 0.002 0.000 1.012 85 S CB 1.450 64.650 63.200 0.000 0.000 1.044 85 S HN -0.284 nan 8.310 nan 0.000 0.485 86 P HA 0.037 nan 4.420 nan 0.000 0.216 86 P C -0.282 177.022 177.300 0.006 0.000 1.150 86 P CA 1.371 64.478 63.100 0.011 0.000 0.843 86 P CB 0.099 31.807 31.700 0.014 0.000 0.787 87 D N -3.383 117.020 120.400 0.004 0.000 2.801 87 D HA 0.456 5.096 4.640 0.000 0.000 0.277 87 D C 0.122 176.421 176.300 -0.000 0.000 1.125 87 D CA -0.118 53.884 54.000 0.004 0.000 1.102 87 D CB 0.654 41.460 40.800 0.009 0.000 1.400 87 D HN 0.003 nan 8.370 nan 0.000 0.601 88 G N 0.584 109.386 108.800 0.003 0.000 2.734 88 G HA2 -0.182 3.778 3.960 0.000 0.000 0.277 88 G HA3 -0.182 3.778 3.960 0.000 0.000 0.277 88 G C 0.479 175.371 174.900 -0.013 0.000 1.099 88 G CA -0.230 44.871 45.100 0.002 0.000 1.218 88 G HN 0.224 nan 8.290 nan 0.000 0.554 89 L N 0.860 122.074 121.223 -0.015 0.000 2.141 89 L HA 0.159 4.499 4.340 0.000 0.000 0.209 89 L C 3.072 179.894 176.870 -0.080 0.000 1.094 89 L CA 2.886 57.696 54.840 -0.050 0.000 0.763 89 L CB -0.687 41.350 42.059 -0.037 0.000 0.908 89 L HN 0.865 nan 8.230 nan 0.000 0.437 90 A N -1.528 121.289 122.820 -0.005 0.000 2.178 90 A HA -0.240 4.080 4.320 0.000 0.000 0.218 90 A C 2.193 179.812 177.584 0.059 0.000 1.157 90 A CA 1.045 53.135 52.037 0.088 0.000 0.689 90 A CB -0.568 18.514 19.000 0.137 0.000 0.787 90 A HN 0.504 nan 8.150 nan 0.000 0.465 91 Q N -0.787 119.004 119.800 -0.014 0.000 2.443 91 Q HA -0.112 4.228 4.340 0.000 0.000 0.213 91 Q C 2.145 178.090 176.000 -0.092 0.000 0.982 91 Q CA 0.855 56.644 55.803 -0.024 0.000 0.894 91 Q CB -0.352 28.369 28.738 -0.027 0.000 0.947 91 Q HN 0.750 nan 8.270 nan 0.000 0.480 92 A N -0.109 122.567 122.820 -0.240 0.000 1.908 92 A HA -0.190 4.130 4.320 0.000 0.000 0.218 92 A C 1.525 178.882 177.584 -0.379 0.000 1.181 92 A CA 1.256 53.054 52.037 -0.399 0.000 0.627 92 A CB -0.735 17.868 19.000 -0.661 0.000 0.818 92 A HN 0.463 nan 8.150 nan 0.000 0.445 93 F N -0.445 119.467 119.950 -0.064 0.000 2.407 93 F HA 0.043 4.570 4.527 0.000 0.000 0.299 93 F C 1.973 177.754 175.800 -0.030 0.000 1.097 93 F CA 0.690 58.658 58.000 -0.052 0.000 1.422 93 F CB -0.277 38.662 39.000 -0.102 0.000 1.067 93 F HN 0.129 nan 8.300 nan 0.000 0.539 94 I N -0.175 120.459 120.570 0.107 0.000 2.277 94 I HA -0.211 3.960 4.170 0.000 0.000 0.243 94 I C 2.234 178.368 176.117 0.029 0.000 1.094 94 I CA 1.006 62.342 61.300 0.060 0.000 1.393 94 I CB -0.377 37.647 38.000 0.039 0.000 1.078 94 I HN 0.034 nan 8.210 nan 0.000 0.417 95 I N 0.921 121.488 120.570 -0.005 0.000 2.208 95 I HA -0.224 3.946 4.170 0.000 0.000 0.245 95 I C 1.995 178.112 176.117 -0.000 0.000 1.097 95 I CA 1.699 62.988 61.300 -0.020 0.000 1.363 95 I CB -0.656 37.309 38.000 -0.060 0.000 1.051 95 I HN 0.283 nan 8.210 nan 0.000 0.413 96 G N -0.168 108.640 108.800 0.015 0.000 3.609 96 G HA2 0.028 3.988 3.960 0.000 0.000 0.280 96 G HA3 0.028 3.988 3.960 0.000 0.000 0.280 96 G C 1.114 176.108 174.900 0.156 0.000 1.155 96 G CA -0.262 44.897 45.100 0.098 0.000 0.876 96 G HN 0.360 nan 8.290 nan 0.000 0.535 97 E N 0.493 120.749 120.200 0.093 0.000 2.085 97 E HA -0.218 4.132 4.350 0.000 0.000 0.194 97 E C 1.968 178.588 176.600 0.034 0.000 0.994 97 E CA 1.417 57.855 56.400 0.064 0.000 0.801 97 E CB 0.028 29.749 29.700 0.035 0.000 0.743 97 E HN 0.641 nan 8.360 nan 0.000 0.453 98 E N -0.501 119.727 120.200 0.047 0.000 2.072 98 E HA -0.184 4.166 4.350 0.000 0.000 0.190 98 E C 1.959 178.585 176.600 0.044 0.000 0.982 98 E CA 0.891 57.305 56.400 0.023 0.000 0.803 98 E CB -0.314 29.407 29.700 0.035 0.000 0.755 98 E HN 0.338 nan 8.360 nan 0.000 0.453 99 F N 1.487 121.419 119.950 -0.030 0.000 2.095 99 F HA -0.192 4.335 4.527 0.000 0.000 0.298 99 F C 1.869 177.655 175.800 -0.023 0.000 1.104 99 F CA 1.647 59.631 58.000 -0.028 0.000 1.232 99 F CB -0.206 38.773 39.000 -0.034 0.000 0.987 99 F HN 0.018 nan 8.300 nan 0.000 0.475 100 I N 0.019 120.507 120.570 -0.138 0.000 2.315 100 I HA -0.047 4.123 4.170 0.000 0.000 0.248 100 I C 2.137 178.120 176.117 -0.224 0.000 1.117 100 I CA 0.871 62.033 61.300 -0.231 0.000 1.404 100 I CB -1.265 36.754 38.000 0.032 0.000 1.071 100 I HN 0.497 nan 8.210 nan 0.000 0.419 101 G N 1.135 109.819 108.800 -0.194 0.000 2.622 101 G HA2 -0.340 3.620 3.960 0.000 0.000 0.307 101 G HA3 -0.340 3.620 3.960 0.000 0.000 0.307 101 G C 0.611 175.315 174.900 -0.327 0.000 1.226 101 G CA 0.549 45.474 45.100 -0.292 0.000 0.997 101 G HN 0.440 nan 8.290 nan 0.000 0.551 102 H N 2.342 121.386 119.070 -0.045 0.000 2.549 102 H HA 0.241 4.798 4.556 0.000 0.000 0.279 102 H C 0.389 175.704 175.328 -0.022 0.000 1.018 102 H CA 0.551 56.584 56.048 -0.025 0.000 1.175 102 H CB 0.167 29.917 29.762 -0.021 0.000 1.485 102 H HN 0.444 nan 8.280 nan 0.000 0.543 103 D N 1.160 121.579 120.400 0.032 0.000 2.388 103 D HA 0.061 4.702 4.640 0.000 0.000 0.254 103 D C 0.060 176.384 176.300 0.040 0.000 1.111 103 D CA -0.320 53.692 54.000 0.020 0.000 0.993 103 D CB 1.353 42.128 40.800 -0.041 0.000 1.118 103 D HN 0.067 nan 8.370 nan 0.000 0.502 104 D N -0.004 120.434 120.400 0.062 0.000 2.344 104 D HA 0.180 4.820 4.640 0.000 0.000 0.244 104 D C -0.325 176.043 176.300 0.112 0.000 1.134 104 D CA 0.107 54.170 54.000 0.106 0.000 0.930 104 D CB 1.133 42.006 40.800 0.121 0.000 1.175 104 D HN 0.146 nan 8.370 nan 0.000 0.437 105 C N 0.713 120.119 119.300 0.177 0.000 2.797 105 C HA 0.771 5.231 4.460 0.000 0.000 0.306 105 C C -0.614 174.483 174.990 0.179 0.000 1.207 105 C CA -0.280 58.857 59.018 0.199 0.000 1.507 105 C CB 0.778 28.694 27.740 0.292 0.000 2.028 105 C HN 0.660 nan 8.230 nan 0.000 0.475 106 A N 4.535 127.365 122.820 0.017 0.000 2.320 106 A HA 0.857 5.177 4.320 0.000 0.000 0.334 106 A C -1.336 176.217 177.584 -0.051 0.000 1.147 106 A CA -0.518 51.356 52.037 -0.270 0.000 0.820 106 A CB 1.041 19.566 19.000 -0.792 0.000 1.218 106 A HN 0.987 nan 8.150 nan 0.000 0.482 107 L N 2.487 123.703 121.223 -0.013 0.000 2.410 107 L HA 0.754 5.095 4.340 0.000 0.000 0.270 107 L C -1.572 175.354 176.870 0.093 0.000 0.983 107 L CA -0.634 54.244 54.840 0.064 0.000 0.822 107 L CB 1.670 43.828 42.059 0.165 0.000 1.285 107 L HN 0.633 nan 8.230 nan 0.000 0.409 108 V N 5.666 125.611 119.914 0.051 0.000 2.841 108 V HA 0.499 4.619 4.120 0.000 0.000 0.310 108 V C -0.584 175.594 176.094 0.141 0.000 1.090 108 V CA -0.622 61.753 62.300 0.125 0.000 0.930 108 V CB 2.518 34.371 31.823 0.050 0.000 1.014 108 V HN 0.677 nan 8.190 nan 0.000 0.425 109 L N 5.236 126.598 121.223 0.233 0.000 2.371 109 L HA 0.416 4.756 4.340 0.000 0.000 0.272 109 L C 1.831 178.791 176.870 0.149 0.000 1.124 109 L CA 0.411 55.355 54.840 0.174 0.000 0.816 109 L CB 1.070 43.264 42.059 0.225 0.000 1.129 109 L HN 0.839 nan 8.230 nan 0.000 0.448 110 G N 1.062 109.913 108.800 0.085 0.000 2.462 110 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 110 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 110 G C 0.800 175.768 174.900 0.114 0.000 1.121 110 G CA 0.765 45.914 45.100 0.082 0.000 0.758 110 G HN 0.879 nan 8.290 nan 0.000 0.559 111 D N -0.655 119.800 120.400 0.090 0.000 2.358 111 D HA 0.032 4.672 4.640 0.000 0.000 0.224 111 D C 0.205 176.504 176.300 -0.001 0.000 1.123 111 D CA -0.450 53.575 54.000 0.042 0.000 0.833 111 D CB -0.597 40.206 40.800 0.004 0.000 0.946 111 D HN 0.145 nan 8.370 nan 0.000 0.505 112 N N 0.834 119.581 118.700 0.078 0.000 2.425 112 N HA 0.292 5.032 4.740 0.000 0.000 0.268 112 N C -0.639 174.850 175.510 -0.034 0.000 0.991 112 N CA -0.482 52.574 53.050 0.010 0.000 0.931 112 N CB 1.655 40.301 38.487 0.265 0.000 1.130 112 N HN 0.076 nan 8.380 nan 0.000 0.493 113 I N 3.814 124.221 120.570 -0.271 0.000 2.354 113 I HA 0.328 4.498 4.170 0.000 0.000 0.286 113 I C -0.876 175.158 176.117 -0.139 0.000 1.007 113 I CA -0.515 60.721 61.300 -0.107 0.000 1.167 113 I CB 0.523 38.401 38.000 -0.203 0.000 1.320 113 I HN 0.254 nan 8.210 nan 0.000 0.458 114 F N 6.251 126.376 119.950 0.292 0.000 2.458 114 F HA 0.482 5.009 4.527 0.000 0.000 0.336 114 F C -0.383 175.657 175.800 0.399 0.000 1.114 114 F CA -0.751 57.440 58.000 0.319 0.000 0.987 114 F CB 1.488 40.622 39.000 0.223 0.000 1.130 114 F HN 0.300 nan 8.300 nan 0.000 0.458 115 Y N 1.168 121.731 120.300 0.439 0.000 2.470 115 Y HA 0.745 5.295 4.550 0.000 0.000 0.341 115 Y C -0.594 175.512 175.900 0.344 0.000 1.021 115 Y CA -1.155 57.169 58.100 0.374 0.000 1.025 115 Y CB 2.286 40.998 38.460 0.421 0.000 1.266 115 Y HN 0.747 nan 8.280 nan 0.000 0.448 116 G N 4.545 113.105 108.800 -0.399 0.000 2.219 116 G HA2 0.041 4.001 3.960 0.000 0.000 0.304 116 G HA3 0.041 4.001 3.960 0.000 0.000 0.304 116 G C -0.528 174.141 174.900 -0.385 0.000 1.712 116 G CA -0.568 44.238 45.100 -0.490 0.000 0.905 116 G HN 0.865 nan 8.290 nan 0.000 0.706 117 H N 1.528 120.316 119.070 -0.469 0.000 2.321 117 H HA -0.098 4.458 4.556 0.000 0.000 0.295 117 H C 1.164 176.392 175.328 -0.167 0.000 1.102 117 H CA 2.162 58.050 56.048 -0.268 0.000 1.266 117 H CB 0.386 30.026 29.762 -0.204 0.000 1.363 117 H HN 0.486 nan 8.280 nan 0.000 0.492 118 D N 0.452 120.874 120.400 0.037 0.000 2.328 118 D HA -0.047 4.593 4.640 0.000 0.000 0.226 118 D C 2.216 178.641 176.300 0.208 0.000 1.066 118 D CA -0.102 53.980 54.000 0.137 0.000 0.861 118 D CB -0.001 40.871 40.800 0.120 0.000 0.912 118 D HN 0.279 nan 8.370 nan 0.000 0.521 119 L N 1.584 122.939 121.223 0.219 0.000 2.012 119 L HA -0.093 4.247 4.340 0.000 0.000 0.210 119 L C -0.913 176.049 176.870 0.154 0.000 1.073 119 L CA 2.116 57.147 54.840 0.319 0.000 0.748 119 L CB -1.186 41.045 42.059 0.287 0.000 0.891 119 L HN -0.044 nan 8.230 nan 0.000 0.431 120 P HA -0.185 nan 4.420 nan 0.000 0.215 120 P C 1.343 178.664 177.300 0.035 0.000 1.153 120 P CA 1.689 64.811 63.100 0.035 0.000 0.853 120 P CB -0.057 31.644 31.700 0.002 0.000 0.788 121 K N -0.914 119.516 120.400 0.051 0.000 2.032 121 K HA -0.159 4.161 4.320 0.000 0.000 0.209 121 K C 1.954 178.566 176.600 0.019 0.000 1.048 121 K CA 1.141 57.450 56.287 0.035 0.000 0.927 121 K CB -0.990 31.542 32.500 0.053 0.000 0.712 121 K HN 0.037 nan 8.250 nan 0.000 0.441 122 L N 1.134 122.396 121.223 0.064 0.000 2.042 122 L HA -0.154 4.186 4.340 0.000 0.000 0.210 122 L C 2.218 179.089 176.870 0.002 0.000 1.076 122 L CA 1.759 56.620 54.840 0.035 0.000 0.749 122 L CB -0.437 41.709 42.059 0.146 0.000 0.893 122 L HN 0.261 nan 8.230 nan 0.000 0.432 123 M N -1.878 117.732 119.600 0.016 0.000 2.288 123 M HA -0.141 4.340 4.480 0.000 0.000 0.266 123 M C 2.024 178.189 176.300 -0.225 0.000 1.072 123 M CA 0.992 56.193 55.300 -0.164 0.000 1.132 123 M CB -0.227 32.315 32.600 -0.096 0.000 1.386 123 M HN 0.112 nan 8.290 nan 0.000 0.432 124 E N 1.171 121.313 120.200 -0.096 0.000 2.110 124 E HA -0.118 4.232 4.350 0.000 0.000 0.193 124 E C 1.883 178.421 176.600 -0.104 0.000 0.988 124 E CA 1.784 58.141 56.400 -0.071 0.000 0.804 124 E CB -0.107 29.576 29.700 -0.029 0.000 0.745 124 E HN 0.391 nan 8.360 nan 0.000 0.458 125 A N 0.735 123.483 122.820 -0.120 0.000 1.877 125 A HA -0.079 4.241 4.320 0.000 0.000 0.216 125 A C 2.441 179.912 177.584 -0.189 0.000 1.186 125 A CA 2.158 54.114 52.037 -0.134 0.000 0.620 125 A CB -1.046 17.872 19.000 -0.137 0.000 0.822 125 A HN 0.378 nan 8.150 nan 0.000 0.443 126 A N -0.764 121.874 122.820 -0.304 0.000 1.930 126 A HA 0.050 4.370 4.320 0.000 0.000 0.217 126 A C 2.196 179.610 177.584 -0.285 0.000 1.175 126 A CA 1.660 53.460 52.037 -0.395 0.000 0.627 126 A CB -0.777 17.791 19.000 -0.720 0.000 0.815 126 A HN 0.374 nan 8.150 nan 0.000 0.443 127 V N 0.917 120.676 119.914 -0.257 0.000 2.427 127 V HA -0.211 3.909 4.120 0.000 0.000 0.248 127 V C 2.166 178.255 176.094 -0.008 0.000 1.051 127 V CA 2.034 64.317 62.300 -0.028 0.000 1.048 127 V CB -0.836 31.002 31.823 0.025 0.000 0.666 127 V HN 0.551 nan 8.190 nan 0.000 0.456 128 N N 0.173 118.846 118.700 -0.045 0.000 2.216 128 N HA -0.077 4.663 4.740 0.000 0.000 0.183 128 N C 1.096 176.591 175.510 -0.025 0.000 1.017 128 N CA 0.444 53.477 53.050 -0.027 0.000 0.861 128 N CB -0.291 38.175 38.487 -0.034 0.000 0.986 128 N HN 0.522 nan 8.380 nan 0.000 0.428 129 K N 2.324 122.695 120.400 -0.048 0.000 2.504 129 K HA -0.129 4.191 4.320 0.000 0.000 0.278 129 K C 1.119 177.718 176.600 -0.002 0.000 1.025 129 K CA 0.405 56.670 56.287 -0.037 0.000 1.093 129 K CB 0.562 33.023 32.500 -0.066 0.000 0.873 129 K HN 0.328 nan 8.250 nan 0.000 0.483 130 E N 2.180 122.385 120.200 0.009 0.000 2.099 130 E HA -0.049 4.302 4.350 0.000 0.000 0.191 130 E C -0.019 176.611 176.600 0.051 0.000 0.962 130 E CA 0.113 56.530 56.400 0.029 0.000 0.826 130 E CB 0.060 29.772 29.700 0.020 0.000 0.788 130 E HN 0.502 nan 8.360 nan 0.000 0.461 131 S N 0.178 115.909 115.700 0.051 0.000 2.489 131 S HA 0.629 5.100 4.470 0.000 0.000 0.291 131 S C 0.621 175.293 174.600 0.120 0.000 1.151 131 S CA -0.199 58.051 58.200 0.084 0.000 1.082 131 S CB 1.414 64.652 63.200 0.064 0.000 1.019 131 S HN 0.696 nan 8.310 nan 0.000 0.492 132 G N 1.886 110.827 108.800 0.234 0.000 2.484 132 G HA2 0.402 4.362 3.960 0.000 0.000 0.225 132 G HA3 0.402 4.362 3.960 0.000 0.000 0.225 132 G C -0.258 174.650 174.900 0.012 0.000 1.250 132 G CA -0.133 45.181 45.100 0.357 0.000 0.926 132 G HN 2.095 nan 8.290 nan 0.000 0.581 133 A N -1.680 120.984 122.820 -0.261 0.000 2.539 133 A HA 0.911 5.231 4.320 0.000 0.000 0.296 133 A C -0.376 177.032 177.584 -0.294 0.000 1.073 133 A CA 0.681 52.420 52.037 -0.496 0.000 0.700 133 A CB 1.891 20.235 19.000 -1.094 0.000 1.296 133 A HN 1.663 nan 8.150 nan 0.000 0.405 134 T N 1.639 116.045 114.554 -0.248 0.000 2.847 134 T HA 0.554 4.904 4.350 0.000 0.000 0.291 134 T C -0.004 174.612 174.700 -0.139 0.000 0.998 134 T CA -0.297 61.678 62.100 -0.209 0.000 0.967 134 T CB 0.814 69.556 68.868 -0.210 0.000 0.954 134 T HN 1.440 nan 8.240 nan 0.000 0.441 135 V N 0.983 120.769 119.914 -0.213 0.000 2.837 135 V HA 0.782 4.902 4.120 0.000 0.000 0.310 135 V C -0.832 175.094 176.094 -0.281 0.000 1.059 135 V CA -0.915 61.282 62.300 -0.172 0.000 1.004 135 V CB 0.953 32.680 31.823 -0.160 0.000 1.045 135 V HN 0.730 nan 8.190 nan 0.000 0.465 136 F N 1.793 121.510 119.950 -0.389 0.000 2.426 136 F HA 0.803 5.330 4.527 0.000 0.000 0.348 136 F C 0.533 176.133 175.800 -0.334 0.000 1.124 136 F CA -0.178 57.612 58.000 -0.351 0.000 1.008 136 F CB 1.772 40.565 39.000 -0.345 0.000 1.139 136 F HN 0.918 nan 8.300 nan 0.000 0.452 137 A N 3.810 126.507 122.820 -0.206 0.000 2.350 137 A HA 0.705 5.026 4.320 0.000 0.000 0.324 137 A C -2.208 175.424 177.584 0.080 0.000 1.118 137 A CA -0.598 51.385 52.037 -0.091 0.000 0.783 137 A CB 1.056 20.005 19.000 -0.084 0.000 1.236 137 A HN 0.687 nan 8.150 nan 0.000 0.457 138 Y N 2.056 122.275 120.300 -0.136 0.000 2.373 138 Y HA 0.362 4.912 4.550 0.000 0.000 0.336 138 Y C -0.034 175.696 175.900 -0.283 0.000 0.979 138 Y CA -0.653 57.346 58.100 -0.169 0.000 1.080 138 Y CB 1.150 39.427 38.460 -0.305 0.000 1.190 138 Y HN 0.825 nan 8.280 nan 0.000 0.446 139 H N 5.890 124.398 119.070 -0.937 0.000 2.929 139 H HA 0.423 4.979 4.556 0.000 0.000 0.317 139 H C -0.795 174.141 175.328 -0.654 0.000 1.031 139 H CA 0.765 56.203 56.048 -1.018 0.000 1.466 139 H CB 0.356 29.587 29.762 -0.886 0.000 1.482 139 H HN 0.606 nan 8.280 nan 0.000 0.561 140 V N 2.738 122.398 119.914 -0.423 0.000 3.074 140 V HA 0.326 4.446 4.120 0.000 0.000 0.314 140 V C 0.527 176.592 176.094 -0.048 0.000 1.117 140 V CA -1.100 61.139 62.300 -0.102 0.000 1.014 140 V CB 2.119 33.886 31.823 -0.095 0.000 1.057 140 V HN 0.633 nan 8.190 nan 0.000 0.438 141 N N 1.257 120.005 118.700 0.080 0.000 2.422 141 N HA 0.059 4.799 4.740 0.000 0.000 0.181 141 N C 0.061 175.617 175.510 0.076 0.000 1.080 141 N CA 1.016 54.116 53.050 0.082 0.000 0.893 141 N CB -0.027 38.512 38.487 0.087 0.000 0.973 141 N HN 0.974 nan 8.380 nan 0.000 0.456 142 D N -1.335 119.143 120.400 0.130 0.000 2.886 142 D HA 0.232 4.872 4.640 0.000 0.000 0.355 142 D C -2.242 174.193 176.300 0.224 0.000 1.274 142 D CA -1.572 52.519 54.000 0.151 0.000 0.836 142 D CB 0.908 41.797 40.800 0.149 0.000 1.109 142 D HN -0.079 nan 8.370 nan 0.000 0.488 143 P HA -0.239 nan 4.420 nan 0.000 0.217 143 P C 1.573 178.999 177.300 0.210 0.000 1.151 143 P CA 1.481 64.687 63.100 0.177 0.000 0.849 143 P CB 0.145 31.880 31.700 0.059 0.000 0.787 144 E N 0.125 120.399 120.200 0.124 0.000 2.396 144 E HA -0.218 4.132 4.350 0.000 0.000 0.200 144 E C 1.416 178.047 176.600 0.051 0.000 1.023 144 E CA 1.105 57.552 56.400 0.078 0.000 0.857 144 E CB -0.532 29.195 29.700 0.045 0.000 0.775 144 E HN 0.313 nan 8.360 nan 0.000 0.525 145 R N -0.355 120.167 120.500 0.036 0.000 2.223 145 R HA 0.145 4.485 4.340 0.000 0.000 0.198 145 R C 0.431 176.549 176.300 -0.302 0.000 0.984 145 R CA 0.399 56.380 56.100 -0.199 0.000 1.018 145 R CB 0.000 30.058 30.300 -0.404 0.000 0.945 145 R HN 0.246 nan 8.270 nan 0.000 0.479 146 Y N -0.120 120.236 120.300 0.092 0.000 2.732 146 Y HA 0.551 5.101 4.550 0.000 0.000 0.327 146 Y C 1.151 177.117 175.900 0.110 0.000 1.162 146 Y CA -1.337 56.839 58.100 0.127 0.000 1.238 146 Y CB 0.387 38.960 38.460 0.188 0.000 1.443 146 Y HN -0.127 nan 8.280 nan 0.000 0.584 147 G N 0.364 109.356 108.800 0.320 0.000 2.370 147 G HA2 0.475 4.435 3.960 0.000 0.000 0.272 147 G HA3 0.475 4.435 3.960 0.000 0.000 0.272 147 G C -1.353 173.664 174.900 0.196 0.000 1.208 147 G CA -0.275 44.954 45.100 0.215 0.000 0.856 147 G HN 0.324 nan 8.290 nan 0.000 0.500 148 V N 2.812 122.820 119.914 0.157 0.000 2.459 148 V HA 0.468 4.588 4.120 0.000 0.000 0.295 148 V C -0.089 176.083 176.094 0.130 0.000 1.029 148 V CA -0.854 61.531 62.300 0.141 0.000 0.874 148 V CB 1.671 33.569 31.823 0.126 0.000 0.985 148 V HN 0.552 nan 8.190 nan 0.000 0.438 149 V N 5.033 125.036 119.914 0.148 0.000 2.384 149 V HA 0.535 4.655 4.120 0.000 0.000 0.287 149 V C -0.173 176.065 176.094 0.240 0.000 1.020 149 V CA -0.223 62.172 62.300 0.158 0.000 0.850 149 V CB 1.542 33.424 31.823 0.098 0.000 0.987 149 V HN 1.025 nan 8.190 nan 0.000 0.436 150 E N 6.729 127.037 120.200 0.179 0.000 2.175 150 E HA 0.572 4.922 4.350 0.000 0.000 0.278 150 E C -1.399 175.305 176.600 0.172 0.000 0.969 150 E CA -0.561 55.910 56.400 0.119 0.000 0.796 150 E CB 1.417 31.142 29.700 0.042 0.000 1.104 150 E HN 0.677 nan 8.360 nan 0.000 0.395 151 F N 1.199 121.100 119.950 -0.082 0.000 2.650 151 F HA 0.482 5.010 4.527 0.000 0.000 0.320 151 F C -0.222 175.521 175.800 -0.095 0.000 1.091 151 F CA -1.341 56.600 58.000 -0.098 0.000 0.962 151 F CB 0.715 39.629 39.000 -0.144 0.000 1.363 151 F HN 0.219 nan 8.300 nan 0.000 0.482 152 D N 0.482 120.954 120.400 0.121 0.000 2.384 152 D HA 0.083 4.723 4.640 0.000 0.000 0.244 152 D C 0.472 176.783 176.300 0.020 0.000 1.251 152 D CA 0.244 54.261 54.000 0.028 0.000 0.961 152 D CB 1.398 42.228 40.800 0.050 0.000 1.116 152 D HN 0.808 nan 8.370 nan 0.000 0.484 153 Q N 0.002 119.789 119.800 -0.021 0.000 2.378 153 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 153 Q C 1.496 177.502 176.000 0.011 0.000 0.954 153 Q CA 0.581 56.373 55.803 -0.018 0.000 0.901 153 Q CB 0.379 29.096 28.738 -0.035 0.000 0.981 153 Q HN 0.229 nan 8.270 nan 0.000 0.483 154 K N -0.757 119.651 120.400 0.015 0.000 2.217 154 K HA 0.030 4.350 4.320 0.000 0.000 0.202 154 K C 1.129 177.727 176.600 -0.003 0.000 1.051 154 K CA 1.085 57.373 56.287 0.001 0.000 0.952 154 K CB 0.322 32.820 32.500 -0.003 0.000 0.736 154 K HN 0.355 nan 8.250 nan 0.000 0.453 155 G N 1.106 109.933 108.800 0.046 0.000 2.154 155 G HA2 -0.179 3.781 3.960 0.000 0.000 0.186 155 G HA3 -0.179 3.781 3.960 0.000 0.000 0.186 155 G C -0.028 174.840 174.900 -0.054 0.000 1.000 155 G CA 0.087 45.179 45.100 -0.013 0.000 0.664 155 G HN 0.204 nan 8.290 nan 0.000 0.513 156 T N 1.640 116.210 114.554 0.026 0.000 2.771 156 T HA 0.668 5.018 4.350 0.000 0.000 0.291 156 T C 0.759 175.499 174.700 0.066 0.000 0.954 156 T CA 0.469 62.577 62.100 0.013 0.000 1.045 156 T CB 1.662 70.540 68.868 0.017 0.000 0.917 156 T HN 1.335 nan 8.240 nan 0.000 0.484 157 A N 2.460 125.299 122.820 0.032 0.000 2.498 157 A HA 0.378 4.698 4.320 0.000 0.000 0.239 157 A C 1.381 179.012 177.584 0.079 0.000 1.068 157 A CA -0.278 51.803 52.037 0.073 0.000 0.766 157 A CB 0.033 19.053 19.000 0.034 0.000 1.003 157 A HN 1.075 nan 8.150 nan 0.000 0.497 158 V N -0.429 119.539 119.914 0.089 0.000 3.562 158 V HA 0.441 4.561 4.120 0.000 0.000 0.270 158 V C 0.358 176.486 176.094 0.057 0.000 1.418 158 V CA 0.992 63.328 62.300 0.059 0.000 1.033 158 V CB -0.752 31.095 31.823 0.040 0.000 0.820 158 V HN 1.557 nan 8.190 nan 0.000 0.441 159 S N 0.400 116.142 115.700 0.071 0.000 2.547 159 S HA 0.800 5.270 4.470 0.000 0.000 0.270 159 S C -1.774 172.876 174.600 0.082 0.000 1.150 159 S CA -0.614 57.626 58.200 0.067 0.000 0.850 159 S CB 2.359 65.592 63.200 0.054 0.000 1.118 159 S HN 0.193 nan 8.310 nan 0.000 0.461 160 L N 1.789 123.061 121.223 0.081 0.000 2.372 160 L HA 0.611 4.951 4.340 0.000 0.000 0.274 160 L C -0.604 176.319 176.870 0.087 0.000 0.988 160 L CA -0.214 54.682 54.840 0.093 0.000 0.833 160 L CB 1.224 43.344 42.059 0.101 0.000 1.236 160 L HN 0.947 nan 8.230 nan 0.000 0.410 161 E N 3.079 123.335 120.200 0.092 0.000 2.241 161 E HA 0.286 4.636 4.350 0.000 0.000 0.263 161 E C -0.892 175.765 176.600 0.095 0.000 0.882 161 E CA -0.814 55.636 56.400 0.084 0.000 0.769 161 E CB 2.188 31.931 29.700 0.071 0.000 1.185 161 E HN 0.294 nan 8.360 nan 0.000 0.415 162 E N 2.871 123.124 120.200 0.088 0.000 2.220 162 E HA 0.019 4.369 4.350 0.000 0.000 0.272 162 E C -0.506 176.140 176.600 0.076 0.000 1.099 162 E CA 0.045 56.499 56.400 0.091 0.000 0.907 162 E CB 0.371 30.118 29.700 0.078 0.000 1.022 162 E HN 0.442 nan 8.360 nan 0.000 0.428 163 K N 1.682 122.135 120.400 0.087 0.000 3.451 163 K HA -0.155 4.165 4.320 0.000 0.000 0.273 163 K C -2.260 174.373 176.600 0.055 0.000 0.944 163 K CA 0.117 56.443 56.287 0.065 0.000 0.734 163 K CB -1.047 31.473 32.500 0.034 0.000 1.437 163 K HN 0.410 nan 8.250 nan 0.000 0.454 164 P HA -0.077 nan 4.420 nan 0.000 0.268 164 P C 0.520 177.844 177.300 0.041 0.000 1.204 164 P CA -0.253 62.878 63.100 0.051 0.000 0.768 164 P CB 0.911 32.645 31.700 0.057 0.000 0.842 165 L N 2.440 123.682 121.223 0.032 0.000 2.156 165 L HA -0.038 4.302 4.340 0.000 0.000 0.208 165 L C 1.399 178.285 176.870 0.026 0.000 1.095 165 L CA 1.898 56.753 54.840 0.026 0.000 0.770 165 L CB -0.833 41.238 42.059 0.020 0.000 0.914 165 L HN 0.427 nan 8.230 nan 0.000 0.439 166 Q N 0.321 120.137 119.800 0.027 0.000 2.788 166 Q HA 0.305 4.645 4.340 0.000 0.000 0.285 166 Q C -2.382 173.635 176.000 0.029 0.000 1.063 166 Q CA -2.224 53.594 55.803 0.024 0.000 0.958 166 Q CB 0.651 29.401 28.738 0.020 0.000 1.211 166 Q HN 0.068 nan 8.270 nan 0.000 0.478 167 P HA -0.093 nan 4.420 nan 0.000 0.260 167 P C -0.142 177.177 177.300 0.031 0.000 1.172 167 P CA 0.245 63.370 63.100 0.041 0.000 0.760 167 P CB 0.757 32.483 31.700 0.042 0.000 0.773 168 K N 0.786 121.208 120.400 0.037 0.000 2.487 168 K HA 0.119 4.439 4.320 0.000 0.000 0.192 168 K C 0.778 177.387 176.600 0.015 0.000 1.027 168 K CA 0.569 56.870 56.287 0.023 0.000 1.054 168 K CB 0.136 32.652 32.500 0.027 0.000 0.824 168 K HN 0.522 nan 8.250 nan 0.000 0.510 169 S N -0.474 115.245 115.700 0.032 0.000 2.615 169 S HA 0.252 4.722 4.470 0.000 0.000 0.268 169 S C -0.815 173.803 174.600 0.029 0.000 1.146 169 S CA -0.782 57.443 58.200 0.043 0.000 0.818 169 S CB 0.743 63.994 63.200 0.084 0.000 1.111 169 S HN 0.043 nan 8.310 nan 0.000 0.465 170 N N 0.602 119.293 118.700 -0.015 0.000 2.268 170 N HA 0.180 4.920 4.740 0.000 0.000 0.204 170 N C -1.235 174.009 175.510 -0.444 0.000 1.124 170 N CA 0.287 53.159 53.050 -0.295 0.000 0.838 170 N CB 0.062 38.157 38.487 -0.652 0.000 0.994 170 N HN 0.526 nan 8.380 nan 0.000 0.489 171 Y N 0.859 121.084 120.300 -0.124 0.000 2.353 171 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 171 Y C 0.465 176.334 175.900 -0.050 0.000 0.972 171 Y CA -0.878 57.182 58.100 -0.066 0.000 1.157 171 Y CB 1.138 39.664 38.460 0.110 0.000 1.157 171 Y HN -0.078 nan 8.280 nan 0.000 0.495 172 A N 3.288 126.075 122.820 -0.055 0.000 2.327 172 A HA 0.576 4.896 4.320 0.000 0.000 0.283 172 A C -0.564 176.958 177.584 -0.102 0.000 1.127 172 A CA -0.628 51.364 52.037 -0.075 0.000 0.810 172 A CB 0.366 19.164 19.000 -0.337 0.000 1.066 172 A HN 0.555 nan 8.150 nan 0.000 0.492 173 V N 3.177 123.076 119.914 -0.025 0.000 2.455 173 V HA 0.326 4.446 4.120 0.000 0.000 0.273 173 V C 1.124 177.112 176.094 -0.175 0.000 1.045 173 V CA 0.232 62.483 62.300 -0.081 0.000 0.976 173 V CB 0.536 32.385 31.823 0.043 0.000 0.993 173 V HN 1.104 nan 8.190 nan 0.000 0.475 174 T N 1.808 116.125 114.554 -0.395 0.000 2.824 174 T HA 0.441 4.791 4.350 0.000 0.000 0.277 174 T C 0.990 175.616 174.700 -0.124 0.000 0.975 174 T CA -0.006 61.802 62.100 -0.486 0.000 0.966 174 T CB 1.486 69.875 68.868 -0.797 0.000 1.054 174 T HN 0.762 nan 8.240 nan 0.000 0.533 175 G N 0.127 109.074 108.800 0.245 0.000 3.639 175 G HA2 0.441 4.401 3.960 0.000 0.000 0.279 175 G HA3 0.441 4.401 3.960 0.000 0.000 0.279 175 G C -0.493 174.606 174.900 0.330 0.000 1.312 175 G CA -0.288 45.060 45.100 0.413 0.000 1.355 175 G HN 0.616 nan 8.290 nan 0.000 0.595 176 L N 0.523 121.636 121.223 -0.183 0.000 2.376 176 L HA 0.737 5.077 4.340 0.000 0.000 0.275 176 L C -1.802 174.784 176.870 -0.473 0.000 0.987 176 L CA -1.532 53.111 54.840 -0.330 0.000 0.828 176 L CB 1.236 42.805 42.059 -0.816 0.000 1.249 176 L HN 0.124 nan 8.230 nan 0.000 0.409 177 Y N 4.429 124.631 120.300 -0.163 0.000 2.492 177 Y HA 0.657 5.207 4.550 0.000 0.000 0.346 177 Y C -1.046 174.579 175.900 -0.458 0.000 0.997 177 Y CA -1.023 56.966 58.100 -0.186 0.000 1.025 177 Y CB 1.807 40.165 38.460 -0.171 0.000 1.263 177 Y HN 0.348 nan 8.280 nan 0.000 0.454 178 F N 2.298 122.046 119.950 -0.337 0.000 2.493 178 F HA 0.615 5.142 4.527 0.000 0.000 0.329 178 F C -0.878 174.593 175.800 -0.550 0.000 1.126 178 F CA -1.350 56.480 58.000 -0.283 0.000 0.937 178 F CB 1.185 40.126 39.000 -0.097 0.000 1.146 178 F HN 0.362 nan 8.300 nan 0.000 0.442 179 Y N 0.884 121.244 120.300 0.100 0.000 2.570 179 Y HA 0.385 4.935 4.550 0.000 0.000 0.345 179 Y C -0.125 175.812 175.900 0.062 0.000 1.014 179 Y CA -1.298 56.791 58.100 -0.018 0.000 1.063 179 Y CB 1.486 39.907 38.460 -0.066 0.000 1.272 179 Y HN 0.558 nan 8.280 nan 0.000 0.477 180 D N -0.616 119.942 120.400 0.264 0.000 2.432 180 D HA 0.061 4.701 4.640 0.000 0.000 0.258 180 D C 0.359 176.769 176.300 0.185 0.000 1.146 180 D CA -0.590 53.532 54.000 0.204 0.000 1.015 180 D CB 0.566 41.476 40.800 0.183 0.000 1.107 180 D HN 0.627 nan 8.370 nan 0.000 0.529 181 N N -0.861 117.913 118.700 0.123 0.000 2.430 181 N HA -0.214 4.527 4.740 0.000 0.000 0.186 181 N C 1.360 176.899 175.510 0.049 0.000 1.032 181 N CA 1.409 54.508 53.050 0.082 0.000 0.893 181 N CB -0.043 38.492 38.487 0.080 0.000 0.957 181 N HN 0.420 nan 8.380 nan 0.000 0.442 182 S N -1.161 114.576 115.700 0.062 0.000 2.547 182 S HA -0.069 4.401 4.470 0.000 0.000 0.235 182 S C 1.865 176.424 174.600 -0.070 0.000 0.980 182 S CA 0.655 58.852 58.200 -0.004 0.000 0.941 182 S CB -0.369 62.817 63.200 -0.024 0.000 0.763 182 S HN 0.206 nan 8.310 nan 0.000 0.532 183 V N 1.424 121.299 119.914 -0.065 0.000 2.427 183 V HA -0.088 4.032 4.120 0.000 0.000 0.248 183 V C 2.256 178.141 176.094 -0.349 0.000 1.051 183 V CA 1.688 63.811 62.300 -0.296 0.000 1.048 183 V CB -0.422 31.003 31.823 -0.662 0.000 0.666 183 V HN 0.501 nan 8.190 nan 0.000 0.456 184 V N 0.219 120.023 119.914 -0.184 0.000 2.407 184 V HA -0.211 3.909 4.120 0.000 0.000 0.248 184 V C 2.554 178.610 176.094 -0.063 0.000 1.055 184 V CA 2.261 64.521 62.300 -0.066 0.000 1.049 184 V CB -0.827 30.997 31.823 0.001 0.000 0.662 184 V HN 0.640 nan 8.190 nan 0.000 0.455 185 E N 0.461 120.617 120.200 -0.075 0.000 2.051 185 E HA -0.191 4.159 4.350 0.000 0.000 0.192 185 E C 2.180 178.730 176.600 -0.083 0.000 0.991 185 E CA 1.712 58.074 56.400 -0.063 0.000 0.799 185 E CB -0.378 29.288 29.700 -0.058 0.000 0.748 185 E HN 0.530 nan 8.360 nan 0.000 0.449 186 M N -0.171 119.350 119.600 -0.132 0.000 2.082 186 M HA -0.212 4.268 4.480 0.000 0.000 0.258 186 M C 2.366 178.610 176.300 -0.094 0.000 1.069 186 M CA 1.886 57.104 55.300 -0.137 0.000 1.102 186 M CB -0.549 31.931 32.600 -0.198 0.000 1.336 186 M HN 0.224 nan 8.290 nan 0.000 0.404 187 A N 0.522 123.283 122.820 -0.099 0.000 1.902 187 A HA -0.181 4.139 4.320 0.000 0.000 0.217 187 A C 2.126 179.711 177.584 0.000 0.000 1.181 187 A CA 1.879 53.903 52.037 -0.022 0.000 0.623 187 A CB -0.571 18.465 19.000 0.059 0.000 0.818 187 A HN 0.440 nan 8.150 nan 0.000 0.443 188 K N -0.234 120.162 120.400 -0.006 0.000 2.097 188 K HA -0.084 4.237 4.320 0.000 0.000 0.206 188 K C 0.537 177.132 176.600 -0.009 0.000 1.049 188 K CA 1.361 57.647 56.287 -0.001 0.000 0.933 188 K CB -0.099 32.399 32.500 -0.003 0.000 0.717 188 K HN 0.356 nan 8.250 nan 0.000 0.442 189 N N 0.703 119.390 118.700 -0.021 0.000 2.295 189 N HA 0.052 4.792 4.740 0.000 0.000 0.221 189 N C -0.650 174.848 175.510 -0.020 0.000 1.129 189 N CA 0.049 53.086 53.050 -0.021 0.000 0.836 189 N CB 0.253 38.722 38.487 -0.030 0.000 1.040 189 N HN 0.023 nan 8.380 nan 0.000 0.494 190 L N 0.634 121.848 121.223 -0.014 0.000 2.344 190 L HA 0.396 4.736 4.340 0.000 0.000 0.272 190 L C -0.181 176.689 176.870 0.000 0.000 1.035 190 L CA -0.288 54.547 54.840 -0.009 0.000 0.807 190 L CB 1.105 43.161 42.059 -0.005 0.000 1.237 190 L HN -0.141 nan 8.230 nan 0.000 0.442 191 K N 3.228 123.630 120.400 0.003 0.000 2.318 191 K HA 0.535 4.856 4.320 0.000 0.000 0.249 191 K C -2.496 174.111 176.600 0.012 0.000 0.942 191 K CA -1.810 54.481 56.287 0.007 0.000 0.808 191 K CB 1.225 33.727 32.500 0.005 0.000 1.189 191 K HN 0.358 nan 8.250 nan 0.000 0.428 192 P HA -0.109 nan 4.420 nan 0.000 0.266 192 P C 0.142 177.453 177.300 0.018 0.000 1.186 192 P CA 0.294 63.404 63.100 0.016 0.000 0.767 192 P CB 0.454 32.162 31.700 0.014 0.000 0.820 193 S N 1.432 117.146 115.700 0.022 0.000 2.484 193 S HA 0.301 4.771 4.470 0.000 0.000 0.256 193 S C 1.399 176.012 174.600 0.022 0.000 1.223 193 S CA 0.084 58.299 58.200 0.025 0.000 1.002 193 S CB -0.549 62.670 63.200 0.032 0.000 1.043 193 S HN 0.451 nan 8.310 nan 0.000 0.517 194 A N 0.068 122.902 122.820 0.023 0.000 2.235 194 A HA 0.129 4.450 4.320 0.000 0.000 0.208 194 A C 1.718 179.314 177.584 0.019 0.000 1.172 194 A CA 0.194 52.243 52.037 0.020 0.000 0.786 194 A CB -0.621 18.392 19.000 0.021 0.000 0.804 194 A HN 0.732 nan 8.150 nan 0.000 0.479 195 R N -1.591 118.921 120.500 0.020 0.000 2.577 195 R HA 0.399 4.739 4.340 0.000 0.000 0.344 195 R C 0.924 177.234 176.300 0.017 0.000 1.037 195 R CA 0.381 56.492 56.100 0.018 0.000 1.102 195 R CB 0.005 30.317 30.300 0.020 0.000 1.313 195 R HN 0.517 nan 8.270 nan 0.000 0.561 196 G N 1.557 110.367 108.800 0.016 0.000 2.157 196 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 196 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 196 G C -0.353 174.555 174.900 0.014 0.000 0.982 196 G CA 0.229 45.338 45.100 0.014 0.000 0.650 196 G HN 0.523 nan 8.290 nan 0.000 0.527 197 E N -0.667 119.543 120.200 0.017 0.000 2.390 197 E HA 0.662 5.013 4.350 0.000 0.000 0.277 197 E C -0.835 175.777 176.600 0.020 0.000 0.939 197 E CA -1.410 54.999 56.400 0.016 0.000 0.769 197 E CB 1.240 30.949 29.700 0.015 0.000 1.251 197 E HN 0.066 nan 8.360 nan 0.000 0.450 198 L N 2.298 123.533 121.223 0.020 0.000 2.361 198 L HA 0.227 4.567 4.340 0.000 0.000 0.278 198 L C 0.186 177.077 176.870 0.034 0.000 1.113 198 L CA 0.249 55.105 54.840 0.027 0.000 0.849 198 L CB -0.152 41.925 42.059 0.029 0.000 1.155 198 L HN 0.448 nan 8.230 nan 0.000 0.452 199 E N 3.104 123.329 120.200 0.042 0.000 2.214 199 E HA 0.297 4.647 4.350 0.000 0.000 0.274 199 E C 1.077 177.715 176.600 0.063 0.000 0.977 199 E CA -0.650 55.780 56.400 0.050 0.000 0.827 199 E CB 1.872 31.606 29.700 0.057 0.000 1.130 199 E HN 0.337 nan 8.360 nan 0.000 0.394 200 I N 0.868 121.472 120.570 0.057 0.000 2.286 200 I HA -0.222 3.948 4.170 0.000 0.000 0.248 200 I C 1.840 178.025 176.117 0.113 0.000 1.115 200 I CA 1.210 62.542 61.300 0.054 0.000 1.392 200 I CB -1.260 36.705 38.000 -0.059 0.000 1.065 200 I HN 0.391 nan 8.210 nan 0.000 0.418 201 T N 0.992 115.621 114.554 0.125 0.000 2.746 201 T HA -0.161 4.189 4.350 0.000 0.000 0.267 201 T C 1.530 176.307 174.700 0.127 0.000 1.039 201 T CA 1.543 63.731 62.100 0.146 0.000 1.142 201 T CB -0.241 68.705 68.868 0.130 0.000 0.866 201 T HN 0.322 nan 8.240 nan 0.000 0.444 202 D N 1.131 121.588 120.400 0.096 0.000 2.104 202 D HA -0.051 4.589 4.640 0.000 0.000 0.194 202 D C 2.151 178.505 176.300 0.090 0.000 0.994 202 D CA 0.855 54.902 54.000 0.078 0.000 0.830 202 D CB -0.333 40.499 40.800 0.053 0.000 0.959 202 D HN 0.337 nan 8.370 nan 0.000 0.452 203 I N 1.270 121.898 120.570 0.096 0.000 2.208 203 I HA -0.261 3.909 4.170 0.000 0.000 0.245 203 I C 1.847 178.122 176.117 0.264 0.000 1.097 203 I CA 0.978 62.343 61.300 0.109 0.000 1.363 203 I CB -0.340 37.674 38.000 0.023 0.000 1.051 203 I HN -0.029 nan 8.210 nan 0.000 0.413 204 N N 0.768 119.634 118.700 0.276 0.000 2.188 204 N HA -0.179 4.561 4.740 0.000 0.000 0.184 204 N C 1.865 177.523 175.510 0.248 0.000 1.018 204 N CA 0.964 54.203 53.050 0.316 0.000 0.858 204 N CB -0.480 38.172 38.487 0.275 0.000 0.989 204 N HN 0.324 nan 8.380 nan 0.000 0.426 205 R N 0.878 121.483 120.500 0.175 0.000 2.120 205 R HA 0.038 4.378 4.340 0.000 0.000 0.234 205 R C 2.010 178.378 176.300 0.114 0.000 1.123 205 R CA 0.756 56.932 56.100 0.127 0.000 0.975 205 R CB -0.146 30.211 30.300 0.094 0.000 0.866 205 R HN 0.175 nan 8.270 nan 0.000 0.446 206 I N -0.211 120.423 120.570 0.106 0.000 2.142 206 I HA -0.318 3.852 4.170 0.000 0.000 0.240 206 I C 1.813 177.955 176.117 0.042 0.000 1.078 206 I CA 1.538 62.859 61.300 0.034 0.000 1.343 206 I CB -0.571 37.404 38.000 -0.040 0.000 1.046 206 I HN 0.215 nan 8.210 nan 0.000 0.405 207 Y N 0.290 120.618 120.300 0.047 0.000 2.207 207 Y HA -0.319 4.231 4.550 0.000 0.000 0.287 207 Y C 2.725 178.648 175.900 0.038 0.000 1.156 207 Y CA 1.890 60.020 58.100 0.050 0.000 1.182 207 Y CB -0.260 38.252 38.460 0.087 0.000 0.979 207 Y HN 0.171 nan 8.280 nan 0.000 0.521 208 M N 0.043 119.768 119.600 0.208 0.000 2.132 208 M HA -0.232 4.248 4.480 0.000 0.000 0.263 208 M C 1.671 178.020 176.300 0.082 0.000 1.065 208 M CA 1.861 57.236 55.300 0.125 0.000 1.122 208 M CB -0.091 32.573 32.600 0.107 0.000 1.365 208 M HN 0.221 nan 8.290 nan 0.000 0.411 209 E N 0.002 120.242 120.200 0.067 0.000 2.265 209 E HA -0.216 4.134 4.350 0.000 0.000 0.196 209 E C 1.636 178.250 176.600 0.024 0.000 0.996 209 E CA 1.112 57.535 56.400 0.038 0.000 0.832 209 E CB -0.032 29.683 29.700 0.025 0.000 0.756 209 E HN 0.709 nan 8.360 nan 0.000 0.491 210 Q N -0.915 118.900 119.800 0.025 0.000 2.360 210 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 210 Q C 1.096 177.116 176.000 0.033 0.000 0.915 210 Q CA 0.377 56.187 55.803 0.012 0.000 0.943 210 Q CB 0.989 29.715 28.738 -0.020 0.000 1.064 210 Q HN 0.357 nan 8.270 nan 0.000 0.511 211 G N 1.850 110.680 108.800 0.051 0.000 2.184 211 G HA2 -0.349 3.611 3.960 0.000 0.000 0.264 211 G HA3 -0.349 3.611 3.960 0.000 0.000 0.264 211 G C 0.692 175.630 174.900 0.064 0.000 0.975 211 G CA 0.372 45.502 45.100 0.049 0.000 0.642 211 G HN 0.338 nan 8.290 nan 0.000 0.536 212 R N -0.802 119.763 120.500 0.109 0.000 2.480 212 R HA 0.414 4.754 4.340 0.000 0.000 0.277 212 R C 0.245 176.641 176.300 0.160 0.000 1.008 212 R CA -0.213 55.974 56.100 0.146 0.000 1.090 212 R CB 0.285 30.712 30.300 0.210 0.000 1.234 212 R HN 0.305 nan 8.270 nan 0.000 0.549 213 L N 0.609 121.894 121.223 0.104 0.000 2.276 213 L HA 0.366 4.706 4.340 0.000 0.000 0.286 213 L C -0.548 176.289 176.870 -0.055 0.000 1.024 213 L CA -0.133 54.723 54.840 0.026 0.000 0.826 213 L CB 1.580 43.683 42.059 0.073 0.000 1.211 213 L HN -0.094 nan 8.230 nan 0.000 0.422 214 S N 3.062 118.686 115.700 -0.126 0.000 2.672 214 S HA 0.761 5.231 4.470 0.000 0.000 0.276 214 S C -0.723 173.689 174.600 -0.314 0.000 1.207 214 S CA -0.597 57.485 58.200 -0.196 0.000 1.002 214 S CB 1.821 64.901 63.200 -0.200 0.000 0.998 214 S HN 0.418 nan 8.310 nan 0.000 0.542 215 V N 1.778 121.425 119.914 -0.445 0.000 2.409 215 V HA 0.569 4.690 4.120 0.000 0.000 0.290 215 V C -0.068 175.581 176.094 -0.742 0.000 1.017 215 V CA -0.861 61.039 62.300 -0.667 0.000 0.841 215 V CB 1.136 32.335 31.823 -1.041 0.000 1.003 215 V HN 0.978 nan 8.190 nan 0.000 0.426 216 A N 6.102 128.407 122.820 -0.858 0.000 2.354 216 A HA 0.688 5.008 4.320 0.000 0.000 0.281 216 A C -0.203 176.939 177.584 -0.737 0.000 1.174 216 A CA -0.182 51.279 52.037 -0.959 0.000 0.828 216 A CB 0.295 18.177 19.000 -1.863 0.000 1.099 216 A HN 0.913 nan 8.150 nan 0.000 0.516 217 M N 3.886 123.186 119.600 -0.501 0.000 2.080 217 M HA 0.447 4.927 4.480 0.000 0.000 0.350 217 M C -0.732 175.436 176.300 -0.220 0.000 1.173 217 M CA 0.029 55.153 55.300 -0.294 0.000 1.052 217 M CB 0.359 32.841 32.600 -0.196 0.000 1.577 217 M HN 0.695 nan 8.290 nan 0.000 0.455 218 M N 5.025 124.519 119.600 -0.177 0.000 2.152 218 M HA 0.347 4.827 4.480 0.000 0.000 0.354 218 M C 0.450 176.750 176.300 -0.000 0.000 1.173 218 M CA -0.445 54.615 55.300 -0.399 0.000 1.110 218 M CB 0.562 32.954 32.600 -0.345 0.000 1.366 218 M HN 0.845 nan 8.290 nan 0.000 0.415 219 G N 2.517 111.422 108.800 0.175 0.000 2.695 219 G HA2 0.462 4.423 3.960 0.000 0.000 0.213 219 G HA3 0.462 4.423 3.960 0.000 0.000 0.213 219 G C -0.286 174.742 174.900 0.212 0.000 1.406 219 G CA -0.872 44.330 45.100 0.170 0.000 1.049 219 G HN 0.774 nan 8.290 nan 0.000 0.573 220 R N -0.977 119.577 120.500 0.089 0.000 2.640 220 R HA 0.422 4.762 4.340 0.000 0.000 0.270 220 R C 0.844 177.219 176.300 0.124 0.000 1.024 220 R CA 0.660 56.801 56.100 0.069 0.000 1.085 220 R CB 0.307 30.605 30.300 -0.003 0.000 0.963 220 R HN 1.456 nan 8.270 nan 0.000 0.426 221 G N 1.250 110.114 108.800 0.107 0.000 2.307 221 G HA2 -0.252 3.708 3.960 0.000 0.000 0.210 221 G HA3 -0.252 3.708 3.960 0.000 0.000 0.210 221 G C -0.562 174.342 174.900 0.006 0.000 1.005 221 G CA -0.172 44.936 45.100 0.014 0.000 0.634 221 G HN 0.609 nan 8.290 nan 0.000 0.496 222 Y N 1.616 122.053 120.300 0.227 0.000 2.352 222 Y HA 0.689 5.239 4.550 0.000 0.000 0.326 222 Y C 0.645 176.810 175.900 0.441 0.000 1.166 222 Y CA 0.048 58.352 58.100 0.341 0.000 1.182 222 Y CB 1.932 40.639 38.460 0.411 0.000 1.216 222 Y HN 0.493 nan 8.280 nan 0.000 0.474 223 A N 2.707 125.851 122.820 0.539 0.000 2.355 223 A HA 0.701 5.021 4.320 0.000 0.000 0.324 223 A C -2.092 175.541 177.584 0.081 0.000 1.117 223 A CA -0.567 51.617 52.037 0.245 0.000 0.785 223 A CB 0.788 19.775 19.000 -0.021 0.000 1.254 223 A HN 0.807 nan 8.150 nan 0.000 0.453 224 W N 2.435 123.395 121.300 -0.567 0.000 3.097 224 W HA 0.661 5.321 4.660 0.000 0.000 0.335 224 W C -2.574 173.616 176.519 -0.550 0.000 1.114 224 W CA -0.675 56.228 57.345 -0.737 0.000 1.231 224 W CB 1.260 29.987 29.460 -1.220 0.000 1.388 224 W HN 0.554 nan 8.180 nan 0.000 0.485 225 L N 5.746 126.376 121.223 -0.988 0.000 2.385 225 L HA 0.336 4.676 4.340 0.000 0.000 0.273 225 L C -0.475 175.790 176.870 -1.008 0.000 0.990 225 L CA -0.664 53.628 54.840 -0.914 0.000 0.821 225 L CB 1.954 43.714 42.059 -0.498 0.000 1.279 225 L HN 0.322 nan 8.230 nan 0.000 0.412 226 D N 1.818 121.668 120.400 -0.918 0.000 2.467 226 D HA 0.151 4.791 4.640 0.000 0.000 0.220 226 D C -0.634 175.472 176.300 -0.324 0.000 1.103 226 D CA -0.263 53.414 54.000 -0.539 0.000 0.886 226 D CB 1.089 41.638 40.800 -0.420 0.000 1.025 226 D HN 0.420 nan 8.370 nan 0.000 0.514 227 T N 2.837 117.242 114.554 -0.248 0.000 3.176 227 T HA 0.471 4.821 4.350 0.000 0.000 0.301 227 T C 1.019 175.640 174.700 -0.132 0.000 1.115 227 T CA -0.478 61.512 62.100 -0.183 0.000 1.027 227 T CB 0.775 69.548 68.868 -0.159 0.000 1.063 227 T HN 0.458 nan 8.240 nan 0.000 0.669 228 G N 1.758 110.473 108.800 -0.143 0.000 3.738 228 G HA2 0.269 4.229 3.960 0.000 0.000 0.241 228 G HA3 0.269 4.229 3.960 0.000 0.000 0.241 228 G C 0.396 175.189 174.900 -0.178 0.000 1.068 228 G CA -0.259 44.760 45.100 -0.136 0.000 0.899 228 G HN 0.703 nan 8.290 nan 0.000 0.519 229 T N -3.632 110.815 114.554 -0.179 0.000 2.916 229 T HA 0.428 4.778 4.350 0.000 0.000 0.292 229 T C 0.890 175.484 174.700 -0.177 0.000 1.055 229 T CA -0.566 61.404 62.100 -0.216 0.000 1.009 229 T CB 1.774 70.558 68.868 -0.141 0.000 1.118 229 T HN 0.005 nan 8.240 nan 0.000 0.497 230 H N 0.410 119.458 119.070 -0.036 0.000 2.352 230 H HA -0.101 4.455 4.556 0.000 0.000 0.299 230 H C 2.084 177.393 175.328 -0.032 0.000 1.097 230 H CA 2.198 58.231 56.048 -0.025 0.000 1.311 230 H CB -0.151 29.604 29.762 -0.013 0.000 1.377 230 H HN 0.612 nan 8.280 nan 0.000 0.504 231 Q N 1.037 120.882 119.800 0.076 0.000 2.050 231 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 231 Q C 2.587 178.576 176.000 -0.017 0.000 0.980 231 Q CA 2.153 57.970 55.803 0.023 0.000 0.840 231 Q CB -0.197 28.544 28.738 0.005 0.000 0.898 231 Q HN 0.482 nan 8.270 nan 0.000 0.424 232 S N -0.674 114.994 115.700 -0.053 0.000 2.414 232 S HA -0.089 4.381 4.470 0.000 0.000 0.227 232 S C 1.849 176.395 174.600 -0.090 0.000 1.022 232 S CA 0.800 58.944 58.200 -0.093 0.000 0.958 232 S CB -0.553 62.564 63.200 -0.139 0.000 0.797 232 S HN 0.345 nan 8.310 nan 0.000 0.493 233 L N 1.790 122.973 121.223 -0.067 0.000 2.013 233 L HA 0.070 4.410 4.340 0.000 0.000 0.212 233 L C 2.208 179.065 176.870 -0.021 0.000 1.073 233 L CA 1.683 56.496 54.840 -0.045 0.000 0.753 233 L CB -0.749 41.304 42.059 -0.009 0.000 0.890 233 L HN 0.494 nan 8.230 nan 0.000 0.432 234 I N -1.283 119.287 120.570 0.000 0.000 2.546 234 I HA -0.219 3.951 4.170 0.000 0.000 0.255 234 I C 2.194 178.307 176.117 -0.007 0.000 1.163 234 I CA 0.848 62.152 61.300 0.007 0.000 1.457 234 I CB 0.011 38.021 38.000 0.017 0.000 1.092 234 I HN 0.416 nan 8.210 nan 0.000 0.434 235 E N 0.718 120.905 120.200 -0.022 0.000 2.106 235 E HA -0.193 4.157 4.350 0.000 0.000 0.192 235 E C 2.218 178.811 176.600 -0.010 0.000 0.984 235 E CA 1.181 57.566 56.400 -0.024 0.000 0.806 235 E CB -0.089 29.580 29.700 -0.051 0.000 0.750 235 E HN 0.586 nan 8.360 nan 0.000 0.458 236 A N 0.816 123.611 122.820 -0.042 0.000 1.873 236 A HA -0.141 4.179 4.320 0.000 0.000 0.215 236 A C 2.345 179.928 177.584 -0.001 0.000 1.186 236 A CA 1.401 53.416 52.037 -0.035 0.000 0.616 236 A CB -0.440 18.479 19.000 -0.134 0.000 0.823 236 A HN 0.096 nan 8.150 nan 0.000 0.442 237 S N 0.699 116.392 115.700 -0.013 0.000 2.359 237 S HA -0.183 4.287 4.470 0.000 0.000 0.224 237 S C 1.935 176.503 174.600 -0.054 0.000 1.035 237 S CA 1.526 59.736 58.200 0.018 0.000 1.018 237 S CB -0.488 62.747 63.200 0.058 0.000 0.876 237 S HN 0.652 nan 8.310 nan 0.000 0.448 238 N N 0.679 119.354 118.700 -0.042 0.000 2.166 238 N HA -0.051 4.689 4.740 0.000 0.000 0.186 238 N C 1.425 176.885 175.510 -0.083 0.000 1.019 238 N CA 0.833 53.835 53.050 -0.079 0.000 0.856 238 N CB -0.478 37.991 38.487 -0.031 0.000 0.993 238 N HN 0.429 nan 8.380 nan 0.000 0.426 239 F N 1.955 121.812 119.950 -0.155 0.000 2.113 239 F HA -0.064 4.463 4.527 0.000 0.000 0.297 239 F C 1.983 177.658 175.800 -0.208 0.000 1.103 239 F CA 0.916 58.816 58.000 -0.167 0.000 1.248 239 F CB -0.259 38.647 39.000 -0.157 0.000 0.999 239 F HN -0.151 nan 8.300 nan 0.000 0.475 240 I N 1.163 121.483 120.570 -0.417 0.000 2.179 240 I HA -0.251 3.919 4.170 0.000 0.000 0.242 240 I C 2.797 178.615 176.117 -0.498 0.000 1.088 240 I CA 1.487 62.512 61.300 -0.458 0.000 1.357 240 I CB -2.228 35.726 38.000 -0.077 0.000 1.051 240 I HN 0.264 nan 8.210 nan 0.000 0.409 241 A N 0.352 122.796 122.820 -0.627 0.000 1.908 241 A HA -0.207 4.113 4.320 0.000 0.000 0.218 241 A C 2.459 179.734 177.584 -0.515 0.000 1.181 241 A CA 2.483 53.956 52.037 -0.939 0.000 0.627 241 A CB -1.095 17.264 19.000 -1.068 0.000 0.818 241 A HN 0.423 nan 8.150 nan 0.000 0.445 242 T N 0.374 114.693 114.554 -0.391 0.000 2.674 242 T HA -0.094 4.256 4.350 0.000 0.000 0.265 242 T C 1.819 176.353 174.700 -0.277 0.000 1.039 242 T CA 1.429 63.368 62.100 -0.268 0.000 1.150 242 T CB -0.277 68.484 68.868 -0.179 0.000 0.864 242 T HN 0.293 nan 8.240 nan 0.000 0.427 243 I N 1.624 121.940 120.570 -0.422 0.000 2.179 243 I HA -0.111 4.060 4.170 0.000 0.000 0.242 243 I C 2.447 178.413 176.117 -0.251 0.000 1.088 243 I CA 1.465 62.532 61.300 -0.388 0.000 1.357 243 I CB -1.185 36.393 38.000 -0.704 0.000 1.051 243 I HN 0.414 nan 8.210 nan 0.000 0.409 244 E N 0.280 120.316 120.200 -0.273 0.000 2.072 244 E HA -0.255 4.095 4.350 0.000 0.000 0.191 244 E C 2.075 178.604 176.600 -0.120 0.000 0.985 244 E CA 1.246 57.537 56.400 -0.182 0.000 0.801 244 E CB -0.115 29.486 29.700 -0.165 0.000 0.750 244 E HN 0.550 nan 8.360 nan 0.000 0.452 245 E N 0.803 120.922 120.200 -0.135 0.000 2.072 245 E HA -0.152 4.198 4.350 0.000 0.000 0.190 245 E C 2.140 178.707 176.600 -0.056 0.000 0.982 245 E CA 0.624 56.976 56.400 -0.080 0.000 0.803 245 E CB 0.232 29.875 29.700 -0.094 0.000 0.755 245 E HN 0.016 nan 8.360 nan 0.000 0.453 246 R N -0.056 120.400 120.500 -0.072 0.000 2.119 246 R HA 0.014 4.354 4.340 0.000 0.000 0.222 246 R C 1.808 178.096 176.300 -0.020 0.000 1.088 246 R CA 0.994 57.068 56.100 -0.042 0.000 0.984 246 R CB -0.016 30.256 30.300 -0.047 0.000 0.884 246 R HN 0.357 nan 8.270 nan 0.000 0.447 247 Q N -0.899 118.886 119.800 -0.024 0.000 2.217 247 Q HA 0.174 4.514 4.340 0.000 0.000 0.217 247 Q C 0.276 176.291 176.000 0.026 0.000 0.844 247 Q CA 0.290 56.097 55.803 0.007 0.000 0.957 247 Q CB 1.302 30.050 28.738 0.018 0.000 1.127 247 Q HN 0.447 nan 8.270 nan 0.000 0.503 248 G N 2.201 111.012 108.800 0.019 0.000 2.221 248 G HA2 -0.232 3.728 3.960 0.000 0.000 0.265 248 G HA3 -0.232 3.728 3.960 0.000 0.000 0.265 248 G C -0.075 174.898 174.900 0.121 0.000 1.041 248 G CA 0.753 45.893 45.100 0.067 0.000 0.807 248 G HN 0.320 nan 8.290 nan 0.000 0.502 249 L N -3.932 117.317 121.223 0.043 0.000 2.376 249 L HA 0.857 5.197 4.340 0.000 0.000 0.258 249 L C -0.322 176.453 176.870 -0.157 0.000 1.013 249 L CA -1.364 53.508 54.840 0.055 0.000 0.822 249 L CB 1.600 43.712 42.059 0.087 0.000 1.388 249 L HN -0.043 nan 8.230 nan 0.000 0.413 250 K N 1.177 121.400 120.400 -0.294 0.000 2.130 250 K HA 0.618 4.938 4.320 0.000 0.000 0.268 250 K C -0.961 175.556 176.600 -0.137 0.000 0.983 250 K CA -0.721 55.335 56.287 -0.386 0.000 0.893 250 K CB 2.532 34.616 32.500 -0.694 0.000 1.066 250 K HN 0.456 nan 8.250 nan 0.000 0.450 251 V N 2.243 122.105 119.914 -0.086 0.000 2.394 251 V HA 0.033 4.153 4.120 0.000 0.000 0.282 251 V C 0.106 176.205 176.094 0.007 0.000 1.031 251 V CA -0.400 61.934 62.300 0.057 0.000 0.881 251 V CB 1.182 33.062 31.823 0.095 0.000 0.982 251 V HN 0.994 nan 8.190 nan 0.000 0.451 252 S N 2.048 117.757 115.700 0.016 0.000 3.631 252 S HA -0.198 4.272 4.470 0.000 0.000 0.366 252 S C 0.280 174.752 174.600 -0.213 0.000 0.993 252 S CA 0.646 58.783 58.200 -0.106 0.000 1.167 252 S CB -1.233 61.864 63.200 -0.171 0.000 0.909 252 S HN 1.027 nan 8.310 nan 0.000 0.478 253 C N 2.280 121.476 119.300 -0.173 0.000 2.256 253 C HA 0.438 4.898 4.460 0.000 0.000 0.333 253 C C -0.393 174.442 174.990 -0.258 0.000 1.183 253 C CA -2.052 56.859 59.018 -0.178 0.000 1.692 253 C CB -0.161 27.442 27.740 -0.228 0.000 2.274 253 C HN 0.392 nan 8.230 nan 0.000 0.509 254 P HA -0.118 nan 4.420 nan 0.000 0.216 254 P C 1.141 177.982 177.300 -0.764 0.000 1.150 254 P CA 1.574 64.182 63.100 -0.819 0.000 0.837 254 P CB 0.231 30.902 31.700 -1.715 0.000 0.786 255 E N -0.287 119.573 120.200 -0.567 0.000 2.077 255 E HA -0.198 4.152 4.350 0.000 0.000 0.193 255 E C 2.081 178.648 176.600 -0.055 0.000 0.989 255 E CA 1.110 57.378 56.400 -0.219 0.000 0.800 255 E CB -0.705 29.049 29.700 0.090 0.000 0.746 255 E HN 0.429 nan 8.360 nan 0.000 0.452 256 E N 0.504 120.685 120.200 -0.032 0.000 2.077 256 E HA -0.186 4.165 4.350 0.000 0.000 0.193 256 E C 1.952 178.550 176.600 -0.003 0.000 0.989 256 E CA 0.977 57.410 56.400 0.055 0.000 0.800 256 E CB -0.069 29.690 29.700 0.099 0.000 0.746 256 E HN 0.255 nan 8.360 nan 0.000 0.452 257 I N 0.971 121.464 120.570 -0.129 0.000 2.252 257 I HA -0.213 3.958 4.170 0.000 0.000 0.245 257 I C 2.587 178.495 176.117 -0.349 0.000 1.102 257 I CA 0.962 62.135 61.300 -0.212 0.000 1.385 257 I CB -0.296 37.574 38.000 -0.216 0.000 1.064 257 I HN 0.181 nan 8.210 nan 0.000 0.414 258 A N 0.466 123.118 122.820 -0.281 0.000 1.978 258 A HA -0.262 4.058 4.320 0.000 0.000 0.220 258 A C 2.204 179.711 177.584 -0.128 0.000 1.170 258 A CA 1.605 53.497 52.037 -0.242 0.000 0.636 258 A CB -0.849 18.206 19.000 0.093 0.000 0.810 258 A HN 0.488 nan 8.150 nan 0.000 0.448 259 F N 0.208 120.065 119.950 -0.155 0.000 2.149 259 F HA 0.002 4.530 4.527 0.000 0.000 0.294 259 F C 2.256 177.983 175.800 -0.123 0.000 1.095 259 F CA 1.223 59.172 58.000 -0.085 0.000 1.276 259 F CB -0.086 38.889 39.000 -0.043 0.000 1.023 259 F HN 0.022 nan 8.300 nan 0.000 0.480 260 R N 0.824 121.167 120.500 -0.261 0.000 2.148 260 R HA -0.019 4.321 4.340 0.000 0.000 0.223 260 R C 1.542 177.632 176.300 -0.350 0.000 1.088 260 R CA 0.887 56.782 56.100 -0.342 0.000 0.985 260 R CB -0.590 29.620 30.300 -0.150 0.000 0.880 260 R HN 0.362 nan 8.270 nan 0.000 0.451 261 K N 0.813 120.954 120.400 -0.432 0.000 2.417 261 K HA 0.085 4.405 4.320 0.000 0.000 0.196 261 K C -0.211 176.221 176.600 -0.279 0.000 1.023 261 K CA -0.203 55.820 56.287 -0.440 0.000 1.122 261 K CB 0.221 32.262 32.500 -0.766 0.000 0.850 261 K HN 0.023 nan 8.250 nan 0.000 0.521 262 N N 0.319 118.869 118.700 -0.249 0.000 2.725 262 N HA -0.203 4.537 4.740 0.000 0.000 0.249 262 N C 0.121 175.769 175.510 0.229 0.000 1.103 262 N CA 0.883 53.900 53.050 -0.055 0.000 0.707 262 N CB -1.958 36.507 38.487 -0.036 0.000 1.043 262 N HN 0.354 nan 8.380 nan 0.000 0.553 263 F N -0.050 119.909 119.950 0.016 0.000 2.456 263 F HA 0.080 4.607 4.527 0.000 0.000 0.298 263 F C 1.573 177.429 175.800 0.094 0.000 1.104 263 F CA 0.186 58.222 58.000 0.059 0.000 1.435 263 F CB 0.143 39.192 39.000 0.083 0.000 1.078 263 F HN 0.156 nan 8.300 nan 0.000 0.546 264 I N -2.138 118.607 120.570 0.291 0.000 3.006 264 I HA 0.415 4.585 4.170 0.000 0.000 0.306 264 I C -1.279 175.003 176.117 0.276 0.000 1.250 264 I CA -1.316 60.141 61.300 0.262 0.000 0.996 264 I CB 1.974 40.152 38.000 0.296 0.000 1.261 264 I HN -0.180 nan 8.210 nan 0.000 0.442 265 N N 2.702 121.556 118.700 0.258 0.000 2.604 265 N HA 0.569 5.309 4.740 0.000 0.000 0.297 265 N C 0.663 176.374 175.510 0.335 0.000 1.266 265 N CA -0.218 53.010 53.050 0.297 0.000 0.961 265 N CB 0.967 39.560 38.487 0.176 0.000 1.166 265 N HN 0.801 nan 8.380 nan 0.000 0.601 266 A N -1.067 121.941 122.820 0.312 0.000 2.015 266 A HA -0.145 4.176 4.320 0.000 0.000 0.219 266 A C 1.855 179.438 177.584 -0.002 0.000 1.163 266 A CA 1.039 53.113 52.037 0.062 0.000 0.646 266 A CB -0.636 18.412 19.000 0.079 0.000 0.806 266 A HN 0.650 nan 8.150 nan 0.000 0.448 267 Q N -0.237 119.597 119.800 0.057 0.000 2.049 267 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 267 Q C 2.128 178.155 176.000 0.045 0.000 0.971 267 Q CA 1.702 57.529 55.803 0.040 0.000 0.833 267 Q CB -0.490 28.278 28.738 0.050 0.000 0.896 267 Q HN 0.834 nan 8.270 nan 0.000 0.434 268 Q N 0.088 119.934 119.800 0.078 0.000 2.181 268 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 268 Q C 2.246 178.299 176.000 0.089 0.000 0.980 268 Q CA 1.241 57.099 55.803 0.093 0.000 0.862 268 Q CB -0.074 28.744 28.738 0.134 0.000 0.905 268 Q HN 0.123 nan 8.270 nan 0.000 0.429 269 V N 0.819 120.764 119.914 0.052 0.000 2.307 269 V HA -0.261 3.859 4.120 0.000 0.000 0.245 269 V C 2.089 178.182 176.094 -0.003 0.000 1.045 269 V CA 1.629 63.928 62.300 0.000 0.000 1.024 269 V CB -0.399 31.303 31.823 -0.202 0.000 0.651 269 V HN 0.347 nan 8.190 nan 0.000 0.449 270 I N 0.000 120.554 120.570 -0.027 0.000 2.208 270 I HA -0.269 3.901 4.170 0.000 0.000 0.245 270 I C 2.545 178.671 176.117 0.015 0.000 1.097 270 I CA 1.715 63.007 61.300 -0.014 0.000 1.363 270 I CB -0.434 37.555 38.000 -0.018 0.000 1.051 270 I HN 0.423 nan 8.210 nan 0.000 0.413 271 E N 0.546 120.762 120.200 0.027 0.000 2.150 271 E HA -0.181 4.169 4.350 0.000 0.000 0.193 271 E C 2.305 178.931 176.600 0.043 0.000 0.985 271 E CA 1.090 57.508 56.400 0.031 0.000 0.814 271 E CB -0.138 29.580 29.700 0.031 0.000 0.752 271 E HN 0.523 nan 8.360 nan 0.000 0.466 272 L N 0.630 121.895 121.223 0.069 0.000 2.109 272 L HA -0.039 4.301 4.340 0.000 0.000 0.207 272 L C 2.535 179.462 176.870 0.096 0.000 1.086 272 L CA 0.692 55.594 54.840 0.103 0.000 0.760 272 L CB -0.343 41.829 42.059 0.188 0.000 0.910 272 L HN 0.083 nan 8.230 nan 0.000 0.437 273 A N 0.392 123.263 122.820 0.085 0.000 2.125 273 A HA -0.076 4.244 4.320 0.000 0.000 0.219 273 A C 2.344 179.959 177.584 0.051 0.000 1.156 273 A CA 1.344 53.430 52.037 0.081 0.000 0.671 273 A CB -1.046 17.991 19.000 0.061 0.000 0.794 273 A HN 0.442 nan 8.150 nan 0.000 0.459 274 G N 0.780 109.601 108.800 0.035 0.000 2.514 274 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 274 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 274 G C -0.170 174.738 174.900 0.014 0.000 1.198 274 G CA 1.321 46.434 45.100 0.021 0.000 0.780 274 G HN 0.511 nan 8.290 nan 0.000 0.565 275 P HA 0.003 nan 4.420 nan 0.000 0.217 275 P C 1.540 178.832 177.300 -0.013 0.000 1.150 275 P CA 0.769 63.865 63.100 -0.007 0.000 0.832 275 P CB -0.135 31.556 31.700 -0.014 0.000 0.787 276 L N -0.792 120.426 121.223 -0.009 0.000 2.627 276 L HA 0.098 4.438 4.340 0.000 0.000 0.232 276 L C 1.856 178.746 176.870 0.032 0.000 1.150 276 L CA 0.415 55.245 54.840 -0.016 0.000 0.917 276 L CB -0.914 41.114 42.059 -0.053 0.000 1.104 276 L HN 0.020 nan 8.230 nan 0.000 0.445 277 S N -1.101 114.616 115.700 0.028 0.000 2.522 277 S HA -0.073 4.397 4.470 0.000 0.000 0.227 277 S C 1.668 176.286 174.600 0.029 0.000 0.986 277 S CA 0.334 58.555 58.200 0.036 0.000 0.929 277 S CB -0.117 63.098 63.200 0.025 0.000 0.769 277 S HN 0.415 nan 8.310 nan 0.000 0.529 278 K N 1.479 121.890 120.400 0.018 0.000 2.487 278 K HA 0.125 4.445 4.320 0.000 0.000 0.192 278 K C 0.134 176.747 176.600 0.021 0.000 1.027 278 K CA 0.332 56.627 56.287 0.014 0.000 1.054 278 K CB -0.015 32.487 32.500 0.002 0.000 0.824 278 K HN 0.775 nan 8.250 nan 0.000 0.510 279 N N -2.127 116.595 118.700 0.036 0.000 3.102 279 N HA 0.108 4.848 4.740 0.000 0.000 0.299 279 N C -0.332 175.229 175.510 0.085 0.000 1.482 279 N CA -0.713 52.366 53.050 0.048 0.000 0.785 279 N CB 0.402 38.907 38.487 0.031 0.000 1.680 279 N HN -0.356 nan 8.380 nan 0.000 0.594 280 D N -1.333 119.121 120.400 0.091 0.000 2.312 280 D HA -0.054 4.586 4.640 0.000 0.000 0.211 280 D C 0.986 177.387 176.300 0.169 0.000 0.964 280 D CA 0.774 54.841 54.000 0.111 0.000 0.877 280 D CB -0.281 40.571 40.800 0.088 0.000 0.924 280 D HN 0.535 nan 8.370 nan 0.000 0.515 281 Y N 1.374 121.690 120.300 0.026 0.000 2.089 281 Y HA -0.194 4.356 4.550 0.000 0.000 0.282 281 Y C 2.480 178.439 175.900 0.098 0.000 1.139 281 Y CA 1.737 59.860 58.100 0.039 0.000 1.123 281 Y CB -0.202 38.254 38.460 -0.007 0.000 0.980 281 Y HN 0.008 nan 8.280 nan 0.000 0.493 282 G N -0.009 108.998 108.800 0.345 0.000 2.440 282 G HA2 -0.281 3.680 3.960 0.000 0.000 0.218 282 G HA3 -0.281 3.680 3.960 0.000 0.000 0.218 282 G C 1.543 176.543 174.900 0.166 0.000 1.154 282 G CA 1.147 46.380 45.100 0.221 0.000 0.767 282 G HN 0.362 nan 8.290 nan 0.000 0.552 283 K N -0.904 119.584 120.400 0.146 0.000 2.155 283 K HA -0.017 4.303 4.320 0.000 0.000 0.203 283 K C 2.122 178.780 176.600 0.097 0.000 1.052 283 K CA 0.833 57.178 56.287 0.096 0.000 0.948 283 K CB -0.256 32.292 32.500 0.081 0.000 0.728 283 K HN 0.428 nan 8.250 nan 0.000 0.448 284 Y N 1.947 122.256 120.300 0.016 0.000 2.114 284 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 284 Y C 1.787 177.668 175.900 -0.032 0.000 1.143 284 Y CA 1.395 59.482 58.100 -0.022 0.000 1.135 284 Y CB -0.267 38.152 38.460 -0.068 0.000 0.980 284 Y HN -0.106 nan 8.280 nan 0.000 0.499 285 L N -0.283 121.010 121.223 0.117 0.000 2.081 285 L HA -0.299 4.041 4.340 0.000 0.000 0.212 285 L C 2.401 179.188 176.870 -0.138 0.000 1.080 285 L CA 1.446 56.280 54.840 -0.010 0.000 0.754 285 L CB -0.733 41.395 42.059 0.115 0.000 0.893 285 L HN 0.353 nan 8.230 nan 0.000 0.433 286 L N -0.642 120.531 121.223 -0.084 0.000 2.072 286 L HA -0.163 4.177 4.340 0.000 0.000 0.205 286 L C 2.618 179.406 176.870 -0.137 0.000 1.079 286 L CA 1.199 55.980 54.840 -0.098 0.000 0.752 286 L CB -0.402 41.633 42.059 -0.042 0.000 0.906 286 L HN 0.163 nan 8.230 nan 0.000 0.436 287 K N -0.149 120.158 120.400 -0.154 0.000 2.097 287 K HA -0.221 4.099 4.320 0.000 0.000 0.206 287 K C 2.129 178.594 176.600 -0.226 0.000 1.049 287 K CA 1.612 57.798 56.287 -0.169 0.000 0.933 287 K CB -0.199 32.200 32.500 -0.168 0.000 0.717 287 K HN 0.270 nan 8.250 nan 0.000 0.442 288 M N 1.442 120.830 119.600 -0.353 0.000 2.080 288 M HA -0.130 4.350 4.480 0.000 0.000 0.260 288 M C 1.441 177.612 176.300 -0.216 0.000 1.068 288 M CA 1.724 56.829 55.300 -0.325 0.000 1.109 288 M CB -0.066 32.287 32.600 -0.413 0.000 1.342 288 M HN 0.015 nan 8.290 nan 0.000 0.405 289 V N 0.420 120.154 119.914 -0.300 0.000 3.387 289 V HA 0.135 4.255 4.120 0.000 0.000 0.353 289 V C 0.039 176.066 176.094 -0.112 0.000 1.193 289 V CA 0.166 62.288 62.300 -0.296 0.000 1.379 289 V CB -2.471 29.123 31.823 -0.382 0.000 1.157 289 V HN 0.540 nan 8.190 nan 0.000 0.431 290 K N 0.000 120.356 120.400 -0.073 0.000 2.780 290 K HA 0.000 4.320 4.320 0.000 0.000 0.191 290 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 290 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543