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 2nu9_1_H DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNTPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.673 174.600 0.122 0.000 1.055 1 S CA 0.000 58.283 58.200 0.139 0.000 1.107 1 S CB 0.000 63.263 63.200 0.104 0.000 0.593 2 I N -1.270 119.367 120.570 0.112 0.000 3.174 2 I HA 0.665 4.835 4.170 -0.000 0.000 0.313 2 I C 0.990 177.107 176.117 -0.000 0.000 1.155 2 I CA -1.563 59.753 61.300 0.026 0.000 0.977 2 I CB 1.252 39.207 38.000 -0.075 0.000 1.248 2 I HN 0.887 nan 8.210 nan 0.000 0.453 3 L N 0.419 121.622 121.223 -0.033 0.000 3.459 3 L HA -0.299 4.041 4.340 -0.000 0.000 0.341 3 L C 0.338 177.199 176.870 -0.014 0.000 4.327 3 L CA 2.308 57.127 54.840 -0.036 0.000 0.827 3 L CB -1.436 40.592 42.059 -0.051 0.000 3.452 3 L HN 0.833 nan 8.230 nan 0.000 0.712 4 I N -2.159 118.413 120.570 0.004 0.000 2.969 4 I HA 0.791 4.961 4.170 -0.000 0.000 0.307 4 I C -1.126 175.009 176.117 0.030 0.000 1.149 4 I CA -0.654 60.653 61.300 0.012 0.000 1.008 4 I CB 2.273 40.279 38.000 0.009 0.000 1.232 4 I HN 0.241 nan 8.210 nan 0.000 0.435 5 D N 1.580 121.999 120.400 0.031 0.000 2.759 5 D HA 0.242 4.882 4.640 -0.000 0.000 0.321 5 D C 0.139 176.464 176.300 0.041 0.000 1.267 5 D CA -0.784 53.240 54.000 0.041 0.000 0.933 5 D CB 1.004 41.825 40.800 0.035 0.000 1.431 5 D HN 0.705 nan 8.370 nan 0.000 0.504 6 K N -0.750 119.675 120.400 0.042 0.000 2.362 6 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 6 K C 0.424 177.039 176.600 0.026 0.000 1.045 6 K CA 1.158 57.467 56.287 0.036 0.000 0.936 6 K CB -0.428 32.089 32.500 0.028 0.000 0.747 6 K HN 0.210 nan 8.250 nan 0.000 0.467 7 N N 0.516 119.229 118.700 0.021 0.000 2.236 7 N HA 0.006 4.746 4.740 -0.000 0.000 0.196 7 N C -0.467 175.048 175.510 0.009 0.000 1.114 7 N CA 0.257 53.315 53.050 0.013 0.000 0.859 7 N CB 0.638 39.132 38.487 0.010 0.000 0.982 7 N HN 0.114 nan 8.380 nan 0.000 0.493 8 T N 2.201 116.762 114.554 0.012 0.000 2.829 8 T HA 0.067 4.417 4.350 -0.000 0.000 0.293 8 T C 0.515 175.217 174.700 0.002 0.000 0.970 8 T CA 0.386 62.488 62.100 0.004 0.000 1.168 8 T CB 0.662 69.533 68.868 0.006 0.000 0.911 8 T HN -0.051 nan 8.240 nan 0.000 0.535 9 K N 2.806 123.201 120.400 -0.008 0.000 2.258 9 K HA 0.516 4.836 4.320 -0.000 0.000 0.284 9 K C -0.671 175.916 176.600 -0.023 0.000 1.051 9 K CA -0.599 55.679 56.287 -0.014 0.000 0.923 9 K CB 1.215 33.702 32.500 -0.021 0.000 1.046 9 K HN 0.295 nan 8.250 nan 0.000 0.474 10 V N 4.987 124.888 119.914 -0.022 0.000 2.656 10 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 10 V C -0.054 176.006 176.094 -0.057 0.000 1.051 10 V CA -1.010 61.272 62.300 -0.029 0.000 0.893 10 V CB 1.529 33.350 31.823 -0.004 0.000 0.999 10 V HN 0.677 nan 8.190 nan 0.000 0.426 11 I N 1.027 121.554 120.570 -0.071 0.000 2.750 11 I HA 0.817 4.987 4.170 -0.000 0.000 0.308 11 I C -0.515 175.558 176.117 -0.072 0.000 1.016 11 I CA -0.507 60.724 61.300 -0.115 0.000 1.098 11 I CB 2.001 39.928 38.000 -0.121 0.000 1.279 11 I HN 0.679 nan 8.210 nan 0.000 0.454 12 C N 4.092 123.325 119.300 -0.112 0.000 2.340 12 C HA 0.450 4.910 4.460 -0.000 0.000 0.323 12 C C -0.253 174.825 174.990 0.145 0.000 1.260 12 C CA -0.163 58.900 59.018 0.074 0.000 1.464 12 C CB 1.004 28.880 27.740 0.227 0.000 2.156 12 C HN 0.897 nan 8.230 nan 0.000 0.476 13 Q N 3.245 123.141 119.800 0.159 0.000 2.322 13 Q HA 0.485 4.825 4.340 -0.000 0.000 0.256 13 Q C 0.882 177.022 176.000 0.232 0.000 0.960 13 Q CA 0.626 56.523 55.803 0.156 0.000 0.934 13 Q CB 1.423 30.214 28.738 0.088 0.000 1.200 13 Q HN 1.258 nan 8.270 nan 0.000 0.435 14 G N 2.139 111.082 108.800 0.239 0.000 2.138 14 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.193 14 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.193 14 G C 0.210 175.273 174.900 0.271 0.000 0.998 14 G CA -0.162 45.077 45.100 0.231 0.000 0.668 14 G HN 0.669 nan 8.290 nan 0.000 0.516 15 F N 2.673 122.694 119.950 0.119 0.000 2.115 15 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 15 F C 2.690 178.506 175.800 0.026 0.000 1.092 15 F CA 2.988 61.059 58.000 0.119 0.000 1.245 15 F CB -0.490 38.595 39.000 0.141 0.000 0.995 15 F HN 0.408 nan 8.300 nan 0.000 0.481 16 T N -2.075 112.371 114.554 -0.181 0.000 3.129 16 T HA 0.329 4.679 4.350 -0.000 0.000 0.251 16 T C 1.230 175.777 174.700 -0.254 0.000 1.117 16 T CA 0.235 62.026 62.100 -0.514 0.000 1.034 16 T CB -0.961 67.649 68.868 -0.430 0.000 0.968 16 T HN 0.310 nan 8.240 nan 0.000 0.526 17 G N 0.649 109.395 108.800 -0.090 0.000 2.621 17 G HA2 0.398 4.358 3.960 -0.000 0.000 0.271 17 G HA3 0.398 4.358 3.960 -0.000 0.000 0.271 17 G C 0.856 175.740 174.900 -0.026 0.000 1.236 17 G CA -0.295 44.787 45.100 -0.030 0.000 0.958 17 G HN 0.195 nan 8.290 nan 0.000 0.512 18 S N -0.400 115.299 115.700 -0.002 0.000 2.343 18 S HA -0.138 4.332 4.470 -0.000 0.000 0.219 18 S C 2.504 177.106 174.600 0.002 0.000 1.033 18 S CA 1.278 59.477 58.200 -0.001 0.000 1.014 18 S CB -0.241 62.958 63.200 -0.002 0.000 0.915 18 S HN 0.554 nan 8.310 nan 0.000 0.435 19 Q N 0.573 120.378 119.800 0.009 0.000 2.119 19 Q HA 0.017 4.357 4.340 -0.000 0.000 0.201 19 Q C 2.444 178.277 176.000 -0.277 0.000 0.972 19 Q CA 1.415 57.222 55.803 0.007 0.000 0.847 19 Q CB -1.188 27.625 28.738 0.124 0.000 0.903 19 Q HN 0.597 nan 8.270 nan 0.000 0.433 20 G N 0.314 108.926 108.800 -0.314 0.000 2.440 20 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 20 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 20 G C 1.501 176.328 174.900 -0.121 0.000 1.154 20 G CA 1.515 46.407 45.100 -0.346 0.000 0.767 20 G HN 0.333 nan 8.290 nan 0.000 0.552 21 T N 0.581 115.103 114.554 -0.055 0.000 2.668 21 T HA -0.088 4.262 4.350 -0.000 0.000 0.262 21 T C 1.921 176.591 174.700 -0.050 0.000 1.045 21 T CA 1.145 63.235 62.100 -0.016 0.000 1.152 21 T CB -0.372 68.536 68.868 0.067 0.000 0.864 21 T HN 0.212 nan 8.240 nan 0.000 0.419 22 F N 1.924 121.764 119.950 -0.183 0.000 2.063 22 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 22 F C 2.534 178.156 175.800 -0.296 0.000 1.109 22 F CA 1.806 59.649 58.000 -0.261 0.000 1.212 22 F CB -0.396 38.386 39.000 -0.363 0.000 0.973 22 F HN 0.312 nan 8.300 nan 0.000 0.480 23 H N -1.330 117.707 119.070 -0.056 0.000 2.495 23 H HA 0.012 4.568 4.556 -0.000 0.000 0.287 23 H C 2.495 177.786 175.328 -0.062 0.000 1.033 23 H CA 1.189 57.184 56.048 -0.088 0.000 1.307 23 H CB -0.360 29.427 29.762 0.043 0.000 1.401 23 H HN 0.285 nan 8.280 nan 0.000 0.555 24 S N 0.329 116.066 115.700 0.060 0.000 2.406 24 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 24 S C 2.099 176.733 174.600 0.057 0.000 1.020 24 S CA 0.825 59.122 58.200 0.160 0.000 0.965 24 S CB 0.221 63.636 63.200 0.357 0.000 0.798 24 S HN 0.506 nan 8.310 nan 0.000 0.488 25 E N 0.892 121.046 120.200 -0.077 0.000 2.051 25 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 25 E C 2.150 178.666 176.600 -0.141 0.000 0.991 25 E CA 0.999 57.315 56.400 -0.139 0.000 0.799 25 E CB 0.003 29.552 29.700 -0.251 0.000 0.748 25 E HN 0.375 nan 8.360 nan 0.000 0.449 26 Q N -0.059 119.605 119.800 -0.227 0.000 2.096 26 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 26 Q C 2.212 178.216 176.000 0.006 0.000 0.982 26 Q CA 1.405 57.118 55.803 -0.149 0.000 0.850 26 Q CB -0.366 28.264 28.738 -0.180 0.000 0.901 26 Q HN 0.361 nan 8.270 nan 0.000 0.422 27 A N 1.178 124.020 122.820 0.038 0.000 1.877 27 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 27 A C 2.187 179.837 177.584 0.110 0.000 1.186 27 A CA 1.127 53.218 52.037 0.090 0.000 0.620 27 A CB -0.720 18.341 19.000 0.101 0.000 0.822 27 A HN 0.293 nan 8.150 nan 0.000 0.443 28 I N -0.243 120.369 120.570 0.070 0.000 2.163 28 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 28 I C 3.000 179.147 176.117 0.050 0.000 1.085 28 I CA 1.173 62.507 61.300 0.057 0.000 1.347 28 I CB -0.398 37.624 38.000 0.037 0.000 1.044 28 I HN 0.388 nan 8.210 nan 0.000 0.408 29 A N 0.022 122.865 122.820 0.038 0.000 1.877 29 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 29 A C 2.265 179.886 177.584 0.061 0.000 1.186 29 A CA 1.548 53.603 52.037 0.031 0.000 0.620 29 A CB -1.149 17.859 19.000 0.014 0.000 0.822 29 A HN 0.516 nan 8.150 nan 0.000 0.443 30 Y N -0.019 120.272 120.300 -0.013 0.000 2.483 30 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 30 Y C 1.668 177.566 175.900 -0.002 0.000 1.143 30 Y CA 1.283 59.380 58.100 -0.006 0.000 1.289 30 Y CB -0.083 38.370 38.460 -0.011 0.000 0.983 30 Y HN 0.526 nan 8.280 nan 0.000 0.556 31 G N -0.652 108.193 108.800 0.076 0.000 2.168 31 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.197 31 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.197 31 G C 0.247 175.195 174.900 0.080 0.000 0.997 31 G CA 0.121 45.236 45.100 0.026 0.000 0.658 31 G HN 0.312 nan 8.290 nan 0.000 0.513 32 T N 1.139 115.775 114.554 0.137 0.000 2.930 32 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 32 T C 0.882 175.622 174.700 0.065 0.000 1.045 32 T CA 0.310 62.476 62.100 0.109 0.000 1.134 32 T CB 1.030 69.964 68.868 0.109 0.000 0.961 32 T HN 0.221 nan 8.240 nan 0.000 0.545 33 K N 3.352 123.780 120.400 0.047 0.000 2.715 33 K HA 0.124 4.444 4.320 -0.000 0.000 0.248 33 K C 0.019 176.631 176.600 0.019 0.000 1.276 33 K CA -0.239 56.065 56.287 0.029 0.000 1.209 33 K CB -0.043 32.468 32.500 0.019 0.000 1.509 33 K HN 0.359 nan 8.250 nan 0.000 0.261 34 M N 2.005 121.621 119.600 0.026 0.000 2.227 34 M HA -0.018 4.462 4.480 -0.000 0.000 0.349 34 M C 1.145 177.439 176.300 -0.010 0.000 1.443 34 M CA 0.311 55.614 55.300 0.005 0.000 1.110 34 M CB 0.685 33.306 32.600 0.035 0.000 1.773 34 M HN 0.177 nan 8.290 nan 0.000 0.463 35 V N 0.951 120.842 119.914 -0.039 0.000 3.528 35 V HA 0.700 4.820 4.120 -0.000 0.000 0.294 35 V C 0.566 176.658 176.094 -0.004 0.000 1.404 35 V CA 0.568 62.861 62.300 -0.013 0.000 1.065 35 V CB 0.029 31.847 31.823 -0.009 0.000 0.904 35 V HN 0.955 nan 8.190 nan 0.000 0.435 36 G N -1.450 107.279 108.800 -0.119 0.000 2.339 36 G HA2 0.525 4.485 3.960 -0.000 0.000 0.302 36 G HA3 0.525 4.485 3.960 -0.000 0.000 0.302 36 G C -0.597 174.032 174.900 -0.451 0.000 1.425 36 G CA -0.044 44.975 45.100 -0.134 0.000 0.899 36 G HN 0.979 nan 8.290 nan 0.000 0.619 37 G N -1.811 106.715 108.800 -0.456 0.000 2.658 37 G HA2 0.802 4.762 3.960 -0.000 0.000 0.292 37 G HA3 0.802 4.762 3.960 -0.000 0.000 0.292 37 G C -1.427 173.578 174.900 0.175 0.000 1.320 37 G CA -0.553 44.318 45.100 -0.381 0.000 0.933 37 G HN 1.361 nan 8.290 nan 0.000 0.476 38 V N 0.196 120.221 119.914 0.185 0.000 2.487 38 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 38 V C -0.396 175.800 176.094 0.170 0.000 1.028 38 V CA -0.517 61.900 62.300 0.195 0.000 0.860 38 V CB 1.796 33.688 31.823 0.115 0.000 0.991 38 V HN 0.779 nan 8.190 nan 0.000 0.427 39 T N 6.356 120.993 114.554 0.138 0.000 3.187 39 T HA 0.320 4.670 4.350 -0.000 0.000 0.328 39 T C -2.867 171.856 174.700 0.039 0.000 0.951 39 T CA -1.020 61.125 62.100 0.075 0.000 1.049 39 T CB 1.783 70.685 68.868 0.056 0.000 1.015 39 T HN 0.335 nan 8.240 nan 0.000 0.461 40 P HA 0.195 nan 4.420 nan 0.000 0.258 40 P C 1.110 178.401 177.300 -0.015 0.000 1.172 40 P CA 1.389 64.489 63.100 -0.000 0.000 0.762 40 P CB 0.195 31.878 31.700 -0.027 0.000 0.764 41 G N 3.162 111.959 108.800 -0.006 0.000 2.213 41 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 41 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 41 G C 0.690 175.581 174.900 -0.016 0.000 0.991 41 G CA -0.112 44.979 45.100 -0.015 0.000 0.629 41 G HN 0.539 nan 8.290 nan 0.000 0.517 42 K N 0.690 121.084 120.400 -0.010 0.000 2.478 42 K HA 0.381 4.701 4.320 -0.000 0.000 0.205 42 K C 1.316 177.905 176.600 -0.018 0.000 1.033 42 K CA 0.108 56.383 56.287 -0.019 0.000 1.091 42 K CB 1.115 33.597 32.500 -0.030 0.000 0.844 42 K HN 0.391 nan 8.250 nan 0.000 0.507 43 G N -0.145 108.650 108.800 -0.008 0.000 2.554 43 G HA2 0.306 4.266 3.960 -0.000 0.000 0.238 43 G HA3 0.306 4.266 3.960 -0.000 0.000 0.238 43 G C 0.952 175.810 174.900 -0.070 0.000 1.259 43 G CA 0.539 45.620 45.100 -0.032 0.000 0.843 43 G HN 0.320 nan 8.290 nan 0.000 0.582 44 G N -0.153 108.560 108.800 -0.145 0.000 2.217 44 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.246 44 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.246 44 G C 0.728 175.566 174.900 -0.105 0.000 0.990 44 G CA 1.289 46.316 45.100 -0.122 0.000 0.627 44 G HN 1.773 nan 8.290 nan 0.000 0.522 45 T N -1.344 113.156 114.554 -0.091 0.000 2.910 45 T HA 0.752 5.102 4.350 -0.000 0.000 0.279 45 T C 0.173 174.851 174.700 -0.036 0.000 0.989 45 T CA 0.543 62.614 62.100 -0.049 0.000 0.968 45 T CB 2.025 70.877 68.868 -0.026 0.000 1.135 45 T HN 1.389 nan 8.240 nan 0.000 0.562 46 T N -1.108 113.456 114.554 0.016 0.000 2.876 46 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 46 T C -1.301 173.489 174.700 0.150 0.000 1.014 46 T CA -0.746 61.395 62.100 0.069 0.000 0.986 46 T CB 1.381 70.270 68.868 0.035 0.000 1.021 46 T HN 1.031 nan 8.240 nan 0.000 0.458 47 H N 2.460 121.583 119.070 0.088 0.000 2.759 47 H HA 0.517 5.073 4.556 -0.000 0.000 0.354 47 H C 0.377 175.736 175.328 0.053 0.000 1.074 47 H CA -1.129 54.910 56.048 -0.015 0.000 1.226 47 H CB 0.881 30.527 29.762 -0.193 0.000 1.648 47 H HN 0.872 nan 8.280 nan 0.000 0.529 48 L N 4.338 125.321 121.223 -0.400 0.000 3.843 48 L HA -0.287 4.053 4.340 -0.000 0.000 0.411 48 L C 1.173 178.031 176.870 -0.020 0.000 1.205 48 L CA 0.914 55.608 54.840 -0.244 0.000 0.945 48 L CB -1.666 40.247 42.059 -0.243 0.000 1.929 48 L HN 1.135 nan 8.230 nan 0.000 0.934 49 G N -0.979 107.823 108.800 0.003 0.000 2.168 49 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 49 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 49 G C 0.124 175.069 174.900 0.075 0.000 0.977 49 G CA 0.728 45.848 45.100 0.033 0.000 0.659 49 G HN 0.375 nan 8.290 nan 0.000 0.533 50 L N 1.040 122.352 121.223 0.147 0.000 2.319 50 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 50 L C -1.930 175.038 176.870 0.162 0.000 1.011 50 L CA -2.695 52.240 54.840 0.158 0.000 0.818 50 L CB 2.256 44.425 42.059 0.182 0.000 1.316 50 L HN -0.125 nan 8.230 nan 0.000 0.432 51 P HA 0.130 nan 4.420 nan 0.000 0.276 51 P C -0.967 176.242 177.300 -0.152 0.000 1.230 51 P CA -0.166 62.869 63.100 -0.108 0.000 0.776 51 P CB 1.504 33.086 31.700 -0.196 0.000 0.888 52 V N 4.565 124.339 119.914 -0.233 0.000 2.483 52 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 52 V C 0.147 176.017 176.094 -0.374 0.000 1.035 52 V CA -0.237 62.023 62.300 -0.065 0.000 0.896 52 V CB 0.636 32.514 31.823 0.090 0.000 0.986 52 V HN 0.391 nan 8.190 nan 0.000 0.447 53 F N 1.668 121.650 119.950 0.054 0.000 2.618 53 F HA 0.539 5.066 4.527 -0.000 0.000 0.332 53 F C 1.227 177.041 175.800 0.023 0.000 1.061 53 F CA -0.959 57.057 58.000 0.027 0.000 0.974 53 F CB 1.279 40.285 39.000 0.009 0.000 1.310 53 F HN 0.286 nan 8.300 nan 0.000 0.491 54 N N -0.612 118.212 118.700 0.206 0.000 2.395 54 N HA 0.003 4.743 4.740 -0.000 0.000 0.175 54 N C 0.139 175.706 175.510 0.095 0.000 1.029 54 N CA 0.856 53.972 53.050 0.110 0.000 0.897 54 N CB 0.237 38.766 38.487 0.069 0.000 0.991 54 N HN 0.740 nan 8.380 nan 0.000 0.441 55 T N -3.624 110.997 114.554 0.111 0.000 2.903 55 T HA 0.371 4.721 4.350 -0.000 0.000 0.299 55 T C 1.208 175.917 174.700 0.014 0.000 1.093 55 T CA -0.757 61.374 62.100 0.052 0.000 1.002 55 T CB 1.711 70.597 68.868 0.030 0.000 1.127 55 T HN -0.260 nan 8.240 nan 0.000 0.488 56 V N 1.762 121.667 119.914 -0.015 0.000 2.392 56 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 56 V C 2.965 178.992 176.094 -0.111 0.000 1.059 56 V CA 2.179 64.440 62.300 -0.064 0.000 1.051 56 V CB -0.917 30.880 31.823 -0.044 0.000 0.658 56 V HN 0.958 nan 8.190 nan 0.000 0.455 57 R N -0.010 120.447 120.500 -0.073 0.000 2.091 57 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 57 R C 2.354 178.584 176.300 -0.116 0.000 1.136 57 R CA 1.995 58.048 56.100 -0.079 0.000 0.959 57 R CB -0.186 30.090 30.300 -0.041 0.000 0.856 57 R HN 0.649 nan 8.270 nan 0.000 0.437 58 E N -0.208 119.934 120.200 -0.095 0.000 2.077 58 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 58 E C 1.981 178.320 176.600 -0.435 0.000 0.989 58 E CA 1.207 57.550 56.400 -0.095 0.000 0.800 58 E CB -0.160 29.605 29.700 0.109 0.000 0.746 58 E HN 0.443 nan 8.360 nan 0.000 0.452 59 A N 1.057 123.424 122.820 -0.755 0.000 1.908 59 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 59 A C 2.528 179.699 177.584 -0.688 0.000 1.181 59 A CA 1.325 52.529 52.037 -1.388 0.000 0.627 59 A CB -0.691 17.793 19.000 -0.859 0.000 0.818 59 A HN 0.124 nan 8.150 nan 0.000 0.445 60 V N -0.239 119.451 119.914 -0.374 0.000 2.358 60 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 60 V C 3.044 179.030 176.094 -0.180 0.000 1.047 60 V CA 1.791 63.956 62.300 -0.224 0.000 1.035 60 V CB -1.192 30.544 31.823 -0.145 0.000 0.658 60 V HN 0.615 nan 8.190 nan 0.000 0.452 61 A N -0.098 122.621 122.820 -0.168 0.000 1.940 61 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 61 A C 2.294 179.829 177.584 -0.082 0.000 1.176 61 A CA 2.188 54.166 52.037 -0.098 0.000 0.631 61 A CB -0.541 18.419 19.000 -0.065 0.000 0.814 61 A HN 0.587 nan 8.150 nan 0.000 0.446 62 A N -1.306 121.436 122.820 -0.129 0.000 2.081 62 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 62 A C 2.117 179.685 177.584 -0.027 0.000 1.158 62 A CA 1.898 53.918 52.037 -0.028 0.000 0.724 62 A CB -0.406 18.666 19.000 0.121 0.000 0.826 62 A HN 0.756 nan 8.150 nan 0.000 0.463 63 T N -6.050 108.441 114.554 -0.106 0.000 2.975 63 T HA 0.404 4.754 4.350 -0.000 0.000 0.257 63 T C 1.375 176.038 174.700 -0.062 0.000 1.003 63 T CA 1.160 63.224 62.100 -0.060 0.000 0.932 63 T CB 0.166 68.991 68.868 -0.072 0.000 1.087 63 T HN 1.602 nan 8.240 nan 0.000 0.512 64 G N 1.996 110.747 108.800 -0.081 0.000 2.179 64 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.257 64 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.257 64 G C 0.400 175.263 174.900 -0.062 0.000 1.010 64 G CA 0.137 45.199 45.100 -0.063 0.000 0.736 64 G HN 1.289 nan 8.290 nan 0.000 0.513 65 A N -0.414 122.357 122.820 -0.081 0.000 2.520 65 A HA 0.615 4.935 4.320 -0.000 0.000 0.235 65 A C 1.538 179.084 177.584 -0.064 0.000 1.065 65 A CA 1.578 53.572 52.037 -0.071 0.000 0.764 65 A CB 0.294 19.239 19.000 -0.091 0.000 1.002 65 A HN 1.559 nan 8.150 nan 0.000 0.502 66 T N -1.653 112.871 114.554 -0.049 0.000 3.003 66 T HA 0.569 4.919 4.350 -0.000 0.000 0.261 66 T C 0.337 175.011 174.700 -0.043 0.000 1.003 66 T CA 0.563 62.636 62.100 -0.044 0.000 0.917 66 T CB 0.025 68.872 68.868 -0.035 0.000 1.084 66 T HN 1.506 nan 8.240 nan 0.000 0.522 67 A N 0.709 123.503 122.820 -0.043 0.000 2.401 67 A HA 0.839 5.159 4.320 -0.000 0.000 0.310 67 A C -0.574 176.984 177.584 -0.043 0.000 1.075 67 A CA -0.771 51.241 52.037 -0.040 0.000 0.746 67 A CB 2.022 21.003 19.000 -0.032 0.000 1.277 67 A HN 0.247 nan 8.150 nan 0.000 0.425 68 S N 0.441 116.116 115.700 -0.042 0.000 2.571 68 S HA 0.563 5.033 4.470 -0.000 0.000 0.284 68 S C -1.422 173.153 174.600 -0.040 0.000 1.128 68 S CA -0.414 57.764 58.200 -0.037 0.000 0.970 68 S CB 1.399 64.576 63.200 -0.038 0.000 1.039 68 S HN 1.746 nan 8.310 nan 0.000 0.485 69 V N 6.889 126.788 119.914 -0.024 0.000 2.427 69 V HA 0.630 4.750 4.120 -0.000 0.000 0.286 69 V C -0.749 175.291 176.094 -0.089 0.000 1.034 69 V CA -0.676 61.577 62.300 -0.078 0.000 0.893 69 V CB 1.054 32.857 31.823 -0.035 0.000 0.982 69 V HN 0.875 nan 8.190 nan 0.000 0.452 70 I N 7.301 127.754 120.570 -0.195 0.000 2.354 70 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 70 I C -0.923 175.035 176.117 -0.265 0.000 0.989 70 I CA -0.309 60.915 61.300 -0.127 0.000 1.188 70 I CB 1.358 39.317 38.000 -0.069 0.000 1.342 70 I HN 0.653 nan 8.210 nan 0.000 0.457 71 Y N 5.095 125.449 120.300 0.090 0.000 2.699 71 Y HA 0.315 4.865 4.550 -0.000 0.000 0.282 71 Y C -0.004 175.960 175.900 0.105 0.000 1.058 71 Y CA -0.379 57.782 58.100 0.102 0.000 1.194 71 Y CB 0.760 39.303 38.460 0.139 0.000 1.193 71 Y HN 0.213 nan 8.280 nan 0.000 0.562 72 V N 3.805 123.834 119.914 0.191 0.000 2.509 72 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 72 V C -1.967 174.240 176.094 0.189 0.000 1.047 72 V CA -2.211 60.207 62.300 0.196 0.000 0.952 72 V CB 1.250 33.181 31.823 0.181 0.000 0.988 72 V HN 0.104 nan 8.190 nan 0.000 0.469 73 P HA 0.057 nan 4.420 nan 0.000 0.266 73 P C 0.720 178.060 177.300 0.067 0.000 1.195 73 P CA 0.220 63.416 63.100 0.159 0.000 0.768 73 P CB 0.891 32.709 31.700 0.196 0.000 0.838 74 A N 5.864 128.677 122.820 -0.013 0.000 1.923 74 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 74 A C -0.366 177.110 177.584 -0.180 0.000 1.258 74 A CA 2.437 54.430 52.037 -0.074 0.000 0.670 74 A CB -2.755 16.201 19.000 -0.073 0.000 0.834 74 A HN 0.478 nan 8.150 nan 0.000 0.470 75 P HA -0.144 nan 4.420 nan 0.000 0.218 75 P C 0.506 177.397 177.300 -0.682 0.000 1.146 75 P CA 1.241 63.953 63.100 -0.647 0.000 0.820 75 P CB -0.154 30.934 31.700 -1.021 0.000 0.778 76 F N -3.994 115.962 119.950 0.010 0.000 2.661 76 F HA 0.195 4.722 4.527 -0.000 0.000 0.306 76 F C 1.860 177.664 175.800 0.007 0.000 1.094 76 F CA -0.365 57.641 58.000 0.010 0.000 1.254 76 F CB -1.282 37.728 39.000 0.018 0.000 1.040 76 F HN -0.097 nan 8.300 nan 0.000 0.562 77 C N 0.465 119.825 119.300 0.102 0.000 2.446 77 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 77 C C 2.922 177.937 174.990 0.041 0.000 1.275 77 C CA 1.028 60.086 59.018 0.065 0.000 1.727 77 C CB -0.614 27.139 27.740 0.021 0.000 2.010 77 C HN 0.516 nan 8.230 nan 0.000 0.486 78 K N 0.834 121.248 120.400 0.023 0.000 2.113 78 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 78 K C 1.577 178.194 176.600 0.030 0.000 1.047 78 K CA 2.259 58.554 56.287 0.013 0.000 0.928 78 K CB -0.313 32.188 32.500 0.002 0.000 0.716 78 K HN 0.473 nan 8.250 nan 0.000 0.446 79 D N -0.121 120.315 120.400 0.061 0.000 2.103 79 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 79 D C 1.876 178.208 176.300 0.053 0.000 0.978 79 D CA 1.814 55.854 54.000 0.066 0.000 0.829 79 D CB -0.016 40.850 40.800 0.109 0.000 0.981 79 D HN 0.289 nan 8.370 nan 0.000 0.464 80 S N -0.531 115.210 115.700 0.068 0.000 2.428 80 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 80 S C 2.249 176.863 174.600 0.023 0.000 1.014 80 S CA 0.373 58.601 58.200 0.048 0.000 0.957 80 S CB -0.516 62.724 63.200 0.065 0.000 0.784 80 S HN 0.346 nan 8.310 nan 0.000 0.499 81 I N 1.243 121.823 120.570 0.016 0.000 2.286 81 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 81 I C 2.280 178.393 176.117 -0.007 0.000 1.104 81 I CA 1.007 62.305 61.300 -0.003 0.000 1.397 81 I CB -0.331 37.662 38.000 -0.012 0.000 1.072 81 I HN 0.263 nan 8.210 nan 0.000 0.417 82 L N 0.366 121.589 121.223 -0.000 0.000 2.201 82 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 82 L C 2.533 179.401 176.870 -0.004 0.000 1.105 82 L CA 1.127 55.965 54.840 -0.004 0.000 0.775 82 L CB -0.486 41.574 42.059 0.001 0.000 0.913 82 L HN 0.330 nan 8.230 nan 0.000 0.440 83 E N 0.461 120.662 120.200 0.001 0.000 2.072 83 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 83 E C 2.237 178.829 176.600 -0.012 0.000 0.985 83 E CA 1.075 57.474 56.400 -0.002 0.000 0.801 83 E CB 0.099 29.803 29.700 0.006 0.000 0.750 83 E HN 0.457 nan 8.360 nan 0.000 0.452 84 A N 1.228 124.039 122.820 -0.014 0.000 1.898 84 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 84 A C 2.141 179.708 177.584 -0.029 0.000 1.181 84 A CA 1.020 53.042 52.037 -0.025 0.000 0.620 84 A CB -0.577 18.407 19.000 -0.026 0.000 0.819 84 A HN 0.283 nan 8.150 nan 0.000 0.442 85 I N -0.266 120.289 120.570 -0.025 0.000 2.208 85 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 85 I C 2.284 178.386 176.117 -0.025 0.000 1.097 85 I CA 2.074 63.358 61.300 -0.026 0.000 1.363 85 I CB -0.430 37.556 38.000 -0.024 0.000 1.051 85 I HN 0.412 nan 8.210 nan 0.000 0.413 86 D N 0.903 121.290 120.400 -0.021 0.000 2.144 86 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 86 D C 2.099 178.383 176.300 -0.025 0.000 0.978 86 D CA 1.249 55.237 54.000 -0.020 0.000 0.833 86 D CB 0.103 40.894 40.800 -0.015 0.000 0.961 86 D HN 0.286 nan 8.370 nan 0.000 0.470 87 A N -0.889 121.912 122.820 -0.031 0.000 2.121 87 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 87 A C 1.961 179.518 177.584 -0.045 0.000 1.154 87 A CA 1.443 53.456 52.037 -0.041 0.000 0.679 87 A CB -0.461 18.508 19.000 -0.051 0.000 0.795 87 A HN 0.521 nan 8.150 nan 0.000 0.458 88 G N -1.788 106.988 108.800 -0.040 0.000 2.184 88 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.206 88 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.206 88 G C 0.088 174.962 174.900 -0.043 0.000 0.995 88 G CA -0.082 44.994 45.100 -0.040 0.000 0.651 88 G HN 0.256 nan 8.290 nan 0.000 0.511 89 I N 0.735 121.277 120.570 -0.046 0.000 2.815 89 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 89 I C 1.456 177.548 176.117 -0.042 0.000 1.209 89 I CA 1.096 62.368 61.300 -0.047 0.000 1.431 89 I CB 1.053 39.024 38.000 -0.048 0.000 1.351 89 I HN 0.237 nan 8.210 nan 0.000 0.585 90 K N 4.111 124.486 120.400 -0.041 0.000 2.370 90 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 90 K C -0.314 176.260 176.600 -0.043 0.000 1.070 90 K CA 0.089 56.352 56.287 -0.040 0.000 0.998 90 K CB 0.357 32.835 32.500 -0.036 0.000 0.911 90 K HN 0.320 nan 8.250 nan 0.000 0.533 91 L N 1.422 122.618 121.223 -0.044 0.000 2.376 91 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 91 L C -1.625 175.215 176.870 -0.050 0.000 0.987 91 L CA -0.649 54.162 54.840 -0.048 0.000 0.828 91 L CB 1.314 43.346 42.059 -0.044 0.000 1.249 91 L HN -0.019 nan 8.230 nan 0.000 0.409 92 I N 6.060 126.596 120.570 -0.056 0.000 2.436 92 I HA 0.443 4.612 4.170 -0.000 0.000 0.289 92 I C -0.856 175.218 176.117 -0.072 0.000 1.010 92 I CA -0.664 60.600 61.300 -0.059 0.000 1.098 92 I CB 1.969 39.936 38.000 -0.055 0.000 1.266 92 I HN 0.386 nan 8.210 nan 0.000 0.434 93 I N 5.152 125.672 120.570 -0.083 0.000 2.390 93 I HA 0.239 4.409 4.170 -0.000 0.000 0.283 93 I C -0.127 175.905 176.117 -0.142 0.000 1.016 93 I CA -0.278 60.959 61.300 -0.104 0.000 1.151 93 I CB 1.269 39.208 38.000 -0.102 0.000 1.293 93 I HN 0.480 nan 8.210 nan 0.000 0.458 94 T N 6.716 121.191 114.554 -0.132 0.000 2.781 94 T HA 0.350 4.700 4.350 -0.000 0.000 0.305 94 T C 1.692 176.294 174.700 -0.164 0.000 1.001 94 T CA -0.353 61.660 62.100 -0.145 0.000 0.950 94 T CB 1.341 70.153 68.868 -0.095 0.000 0.955 94 T HN 0.243 nan 8.240 nan 0.000 0.471 95 I N 1.673 122.090 120.570 -0.255 0.000 2.439 95 I HA -0.037 4.133 4.170 -0.000 0.000 0.251 95 I C 1.551 177.605 176.117 -0.106 0.000 1.139 95 I CA 0.628 61.796 61.300 -0.220 0.000 1.438 95 I CB -1.360 36.402 38.000 -0.396 0.000 1.085 95 I HN 0.479 nan 8.210 nan 0.000 0.427 96 T N 3.316 117.819 114.554 -0.084 0.000 2.903 96 T HA -0.084 4.266 4.350 -0.000 0.000 0.299 96 T C 0.532 175.218 174.700 -0.022 0.000 1.041 96 T CA 0.456 62.545 62.100 -0.018 0.000 1.138 96 T CB 0.779 69.644 68.868 -0.005 0.000 1.040 96 T HN 0.187 nan 8.240 nan 0.000 0.524 97 E N 0.836 121.033 120.200 -0.005 0.000 2.212 97 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 97 E C 0.674 177.266 176.600 -0.014 0.000 0.902 97 E CA -0.090 56.302 56.400 -0.013 0.000 0.779 97 E CB 1.415 31.113 29.700 -0.005 0.000 1.172 97 E HN 0.849 nan 8.360 nan 0.000 0.409 98 G N 3.929 112.714 108.800 -0.024 0.000 2.184 98 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.206 98 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.206 98 G C 0.337 175.213 174.900 -0.040 0.000 0.995 98 G CA -0.003 45.079 45.100 -0.029 0.000 0.651 98 G HN 0.483 nan 8.290 nan 0.000 0.511 99 I N 2.204 122.749 120.570 -0.040 0.000 2.648 99 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 99 I C -1.481 174.609 176.117 -0.045 0.000 1.153 99 I CA -1.592 59.680 61.300 -0.046 0.000 1.426 99 I CB 0.670 38.645 38.000 -0.042 0.000 1.381 99 I HN -0.087 nan 8.210 nan 0.000 0.571 100 P HA 0.038 nan 4.420 nan 0.000 0.265 100 P C 0.634 177.912 177.300 -0.038 0.000 1.193 100 P CA 0.040 63.115 63.100 -0.043 0.000 0.765 100 P CB 0.575 32.248 31.700 -0.046 0.000 0.823 101 T N 2.313 116.847 114.554 -0.034 0.000 2.684 101 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 101 T C 1.691 176.372 174.700 -0.031 0.000 1.036 101 T CA 1.306 63.387 62.100 -0.033 0.000 1.148 101 T CB -0.634 68.216 68.868 -0.029 0.000 0.863 101 T HN 0.331 nan 8.240 nan 0.000 0.436 102 L N 0.821 122.027 121.223 -0.028 0.000 2.261 102 L HA -0.129 4.211 4.340 -0.000 0.000 0.216 102 L C 2.358 179.212 176.870 -0.026 0.000 1.114 102 L CA 0.945 55.770 54.840 -0.025 0.000 0.777 102 L CB -0.554 41.491 42.059 -0.023 0.000 0.910 102 L HN 0.193 nan 8.230 nan 0.000 0.440 103 D N -0.453 119.930 120.400 -0.029 0.000 2.103 103 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 103 D C 2.278 178.561 176.300 -0.029 0.000 0.978 103 D CA 1.042 55.025 54.000 -0.028 0.000 0.829 103 D CB 0.031 40.811 40.800 -0.032 0.000 0.981 103 D HN 0.117 nan 8.370 nan 0.000 0.464 104 M N 0.419 119.999 119.600 -0.033 0.000 2.213 104 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 104 M C 2.290 178.569 176.300 -0.035 0.000 1.062 104 M CA 0.586 55.864 55.300 -0.037 0.000 1.105 104 M CB -0.844 31.730 32.600 -0.043 0.000 1.385 104 M HN 0.085 nan 8.290 nan 0.000 0.417 105 L N -0.352 120.852 121.223 -0.032 0.000 1.989 105 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 105 L C 2.210 179.064 176.870 -0.027 0.000 1.071 105 L CA 1.573 56.396 54.840 -0.029 0.000 0.749 105 L CB -0.396 41.648 42.059 -0.025 0.000 0.890 105 L HN 0.249 nan 8.230 nan 0.000 0.431 106 T N -1.177 113.363 114.554 -0.024 0.000 2.770 106 T HA -0.150 4.200 4.350 -0.000 0.000 0.263 106 T C 1.878 176.564 174.700 -0.023 0.000 1.039 106 T CA 1.380 63.468 62.100 -0.021 0.000 1.142 106 T CB -0.163 68.695 68.868 -0.017 0.000 0.868 106 T HN 0.144 nan 8.240 nan 0.000 0.435 107 V N 1.781 121.680 119.914 -0.025 0.000 2.332 107 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 107 V C 2.526 178.601 176.094 -0.032 0.000 1.055 107 V CA 1.790 64.074 62.300 -0.027 0.000 1.038 107 V CB -0.510 31.296 31.823 -0.028 0.000 0.651 107 V HN 0.344 nan 8.190 nan 0.000 0.450 108 K N 0.315 120.694 120.400 -0.036 0.000 2.063 108 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 108 K C 1.863 178.441 176.600 -0.036 0.000 1.048 108 K CA 1.881 58.144 56.287 -0.040 0.000 0.928 108 K CB -0.807 31.667 32.500 -0.043 0.000 0.713 108 K HN 0.276 nan 8.250 nan 0.000 0.442 109 V N 0.995 120.891 119.914 -0.030 0.000 2.295 109 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 109 V C 2.374 178.452 176.094 -0.026 0.000 1.049 109 V CA 2.181 64.465 62.300 -0.027 0.000 1.024 109 V CB -0.551 31.259 31.823 -0.022 0.000 0.648 109 V HN 0.378 nan 8.190 nan 0.000 0.447 110 K N 0.287 120.672 120.400 -0.025 0.000 2.057 110 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 110 K C 1.921 178.505 176.600 -0.027 0.000 1.049 110 K CA 1.589 57.862 56.287 -0.023 0.000 0.931 110 K CB -0.603 31.884 32.500 -0.021 0.000 0.714 110 K HN 0.390 nan 8.250 nan 0.000 0.440 111 L N 0.640 121.844 121.223 -0.032 0.000 1.989 111 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 111 L C 1.970 178.818 176.870 -0.037 0.000 1.071 111 L CA 1.748 56.566 54.840 -0.037 0.000 0.749 111 L CB -0.594 41.439 42.059 -0.044 0.000 0.890 111 L HN 0.292 nan 8.230 nan 0.000 0.431 112 D N -0.410 119.968 120.400 -0.037 0.000 2.078 112 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 112 D C 1.986 178.268 176.300 -0.031 0.000 0.990 112 D CA 1.377 55.355 54.000 -0.036 0.000 0.827 112 D CB -0.302 40.477 40.800 -0.036 0.000 0.975 112 D HN 0.370 nan 8.370 nan 0.000 0.451 113 E N 0.659 120.843 120.200 -0.027 0.000 2.130 113 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 113 E C 1.605 178.191 176.600 -0.023 0.000 0.998 113 E CA 1.348 57.734 56.400 -0.023 0.000 0.806 113 E CB -0.020 29.668 29.700 -0.020 0.000 0.738 113 E HN 0.179 nan 8.360 nan 0.000 0.459 114 A N -0.030 122.775 122.820 -0.025 0.000 2.218 114 A HA 0.269 4.589 4.320 -0.000 0.000 0.209 114 A C 1.569 179.136 177.584 -0.027 0.000 1.168 114 A CA 0.886 52.908 52.037 -0.025 0.000 0.804 114 A CB -0.186 18.799 19.000 -0.025 0.000 0.834 114 A HN 0.460 nan 8.150 nan 0.000 0.482 115 G N -0.763 108.019 108.800 -0.030 0.000 2.246 115 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.273 115 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.273 115 G C -0.061 174.818 174.900 -0.036 0.000 1.055 115 G CA 0.327 45.407 45.100 -0.033 0.000 0.851 115 G HN 0.841 nan 8.290 nan 0.000 0.500 116 V N -0.419 119.472 119.914 -0.038 0.000 2.581 116 V HA 0.730 4.850 4.120 -0.000 0.000 0.303 116 V C 0.530 176.595 176.094 -0.049 0.000 1.041 116 V CA -0.984 61.291 62.300 -0.041 0.000 0.907 116 V CB 1.926 33.726 31.823 -0.039 0.000 0.994 116 V HN 0.552 nan 8.190 nan 0.000 0.442 117 R N 3.971 124.439 120.500 -0.053 0.000 2.294 117 R HA 0.720 5.060 4.340 -0.000 0.000 0.319 117 R C -0.825 175.436 176.300 -0.065 0.000 0.984 117 R CA -0.274 55.789 56.100 -0.062 0.000 0.861 117 R CB 1.140 31.401 30.300 -0.065 0.000 1.104 117 R HN 0.808 nan 8.270 nan 0.000 0.451 118 M N 5.992 125.549 119.600 -0.072 0.000 2.326 118 M HA 0.442 4.922 4.480 -0.000 0.000 0.306 118 M C -1.510 174.737 176.300 -0.087 0.000 1.054 118 M CA -0.940 54.315 55.300 -0.074 0.000 0.922 118 M CB 1.449 34.008 32.600 -0.068 0.000 1.632 118 M HN 0.530 nan 8.290 nan 0.000 0.436 119 I N 4.289 124.806 120.570 -0.089 0.000 2.339 119 I HA 0.773 4.943 4.170 -0.000 0.000 0.290 119 I C 0.689 176.747 176.117 -0.098 0.000 0.994 119 I CA 0.196 61.438 61.300 -0.098 0.000 1.191 119 I CB 0.302 38.249 38.000 -0.090 0.000 1.343 119 I HN 0.970 nan 8.210 nan 0.000 0.458 120 G N 8.849 117.586 108.800 -0.105 0.000 2.342 120 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 120 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 120 G C -3.191 171.653 174.900 -0.094 0.000 1.243 120 G CA -0.788 44.252 45.100 -0.100 0.000 1.083 120 G HN 0.415 nan 8.290 nan 0.000 0.500 121 P HA 0.301 nan 4.420 nan 0.000 0.297 121 P C 0.246 177.500 177.300 -0.076 0.000 1.303 121 P CA 0.467 63.520 63.100 -0.078 0.000 0.753 121 P CB 0.428 32.089 31.700 -0.064 0.000 1.281 122 N N -2.262 116.398 118.700 -0.067 0.000 2.746 122 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 122 N C -1.069 174.404 175.510 -0.063 0.000 1.055 122 N CA 1.119 54.135 53.050 -0.056 0.000 0.699 122 N CB -1.782 36.674 38.487 -0.051 0.000 0.919 122 N HN 0.689 nan 8.380 nan 0.000 0.548 123 T N -1.032 113.480 114.554 -0.069 0.000 2.906 123 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 123 T C -2.023 172.646 174.700 -0.052 0.000 1.075 123 T CA -1.254 60.806 62.100 -0.065 0.000 1.005 123 T CB 1.775 70.598 68.868 -0.075 0.000 1.136 123 T HN -0.002 nan 8.240 nan 0.000 0.498 124 P HA 0.295 nan 4.420 nan 0.000 0.231 124 P C 0.851 178.152 177.300 0.002 0.000 1.168 124 P CA 0.881 63.987 63.100 0.010 0.000 0.779 124 P CB 0.011 31.744 31.700 0.054 0.000 0.844 125 G N -1.389 107.399 108.800 -0.021 0.000 2.280 125 G HA2 0.079 4.039 3.960 -0.000 0.000 0.277 125 G HA3 0.079 4.039 3.960 -0.000 0.000 0.277 125 G C -1.798 173.092 174.900 -0.017 0.000 1.288 125 G CA -0.436 44.644 45.100 -0.034 0.000 1.075 125 G HN 0.045 nan 8.290 nan 0.000 0.480 126 V N 0.596 120.495 119.914 -0.025 0.000 2.888 126 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 126 V C -0.381 175.691 176.094 -0.037 0.000 1.114 126 V CA -0.428 61.865 62.300 -0.012 0.000 0.940 126 V CB 1.857 33.668 31.823 -0.020 0.000 1.021 126 V HN 1.158 nan 8.190 nan 0.000 0.426 127 I N 2.234 122.789 120.570 -0.024 0.000 2.722 127 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 127 I C -0.886 175.231 176.117 -0.001 0.000 1.267 127 I CA 0.033 61.281 61.300 -0.087 0.000 1.036 127 I CB 2.595 40.426 38.000 -0.281 0.000 1.281 127 I HN 0.653 nan 8.210 nan 0.000 0.423 128 T N 7.873 122.443 114.554 0.026 0.000 3.053 128 T HA 0.374 4.724 4.350 -0.000 0.000 0.363 128 T C -2.586 172.187 174.700 0.122 0.000 1.239 128 T CA -1.070 61.083 62.100 0.087 0.000 1.071 128 T CB 0.745 69.666 68.868 0.089 0.000 1.089 128 T HN 0.341 nan 8.240 nan 0.000 0.527 129 P HA 0.046 nan 4.420 nan 0.000 0.259 129 P C 1.194 178.612 177.300 0.196 0.000 1.155 129 P CA 1.398 64.625 63.100 0.212 0.000 0.759 129 P CB 0.193 32.023 31.700 0.216 0.000 0.753 130 G N 2.880 111.810 108.800 0.216 0.000 2.284 130 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.247 130 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.247 130 G C 0.928 175.856 174.900 0.046 0.000 1.012 130 G CA 0.421 45.552 45.100 0.052 0.000 0.618 130 G HN 0.555 nan 8.290 nan 0.000 0.521 131 E N -1.550 118.730 120.200 0.133 0.000 2.288 131 E HA 0.389 4.739 4.350 -0.000 0.000 0.200 131 E C 0.513 177.203 176.600 0.149 0.000 0.880 131 E CA 0.714 57.176 56.400 0.104 0.000 0.971 131 E CB 1.083 30.832 29.700 0.082 0.000 0.954 131 E HN 0.487 nan 8.360 nan 0.000 0.489 132 C N 1.163 120.582 119.300 0.198 0.000 2.891 132 C HA 0.465 4.925 4.460 -0.000 0.000 0.342 132 C C -1.812 173.218 174.990 0.067 0.000 1.126 132 C CA -0.694 58.419 59.018 0.158 0.000 1.322 132 C CB 1.148 28.935 27.740 0.079 0.000 1.763 132 C HN 0.213 nan 8.230 nan 0.000 0.491 133 K N 5.450 125.850 120.400 -0.001 0.000 2.507 133 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 133 K C -1.658 174.891 176.600 -0.084 0.000 0.943 133 K CA -0.469 55.690 56.287 -0.213 0.000 0.808 133 K CB 1.010 33.114 32.500 -0.659 0.000 1.142 133 K HN 0.759 nan 8.250 nan 0.000 0.426 134 I N 4.280 124.810 120.570 -0.067 0.000 2.476 134 I HA 0.520 4.690 4.170 -0.000 0.000 0.281 134 I C 0.133 176.244 176.117 -0.011 0.000 1.040 134 I CA -0.438 60.858 61.300 -0.006 0.000 1.094 134 I CB 1.697 39.692 38.000 -0.009 0.000 1.219 134 I HN 0.989 nan 8.210 nan 0.000 0.450 135 G N 5.492 114.320 108.800 0.047 0.000 2.302 135 G HA2 0.047 4.007 3.960 -0.000 0.000 0.264 135 G HA3 0.047 4.007 3.960 -0.000 0.000 0.264 135 G C -0.266 174.642 174.900 0.013 0.000 1.335 135 G CA -0.305 44.810 45.100 0.025 0.000 0.982 135 G HN 0.655 nan 8.290 nan 0.000 0.473 136 I N -1.123 119.413 120.570 -0.057 0.000 3.974 136 I HA 0.381 4.551 4.170 -0.000 0.000 0.334 136 I C 0.562 176.746 176.117 0.111 0.000 1.437 136 I CA -0.263 60.965 61.300 -0.119 0.000 1.113 136 I CB 0.695 38.533 38.000 -0.269 0.000 1.063 136 I HN 0.466 nan 8.210 nan 0.000 0.400 137 Q N 3.505 123.361 119.800 0.092 0.000 2.293 137 Q HA 0.401 4.741 4.340 -0.000 0.000 0.251 137 Q C -2.564 173.382 176.000 -0.090 0.000 0.930 137 Q CA -2.197 53.648 55.803 0.071 0.000 0.893 137 Q CB 0.361 29.205 28.738 0.177 0.000 1.215 137 Q HN 0.156 nan 8.270 nan 0.000 0.425 138 P HA 0.056 nan 4.420 nan 0.000 0.275 138 P C 0.551 177.726 177.300 -0.208 0.000 1.276 138 P CA 0.140 63.095 63.100 -0.241 0.000 0.782 138 P CB 0.551 32.001 31.700 -0.416 0.000 0.851 139 G N 3.728 112.448 108.800 -0.133 0.000 2.422 139 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 139 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 139 G C 1.174 176.191 174.900 0.194 0.000 1.146 139 G CA 0.817 45.887 45.100 -0.050 0.000 0.769 139 G HN 0.699 nan 8.290 nan 0.000 0.547 140 H N 0.501 119.687 119.070 0.192 0.000 2.568 140 H HA 0.066 4.622 4.556 -0.000 0.000 0.281 140 H C 1.921 177.323 175.328 0.124 0.000 1.028 140 H CA 1.060 57.198 56.048 0.151 0.000 1.199 140 H CB -0.518 29.297 29.762 0.089 0.000 1.352 140 H HN 0.536 nan 8.280 nan 0.000 0.605 141 I N -3.094 117.421 120.570 -0.091 0.000 3.956 141 I HA 0.302 4.472 4.170 -0.000 0.000 0.333 141 I C -0.290 175.779 176.117 -0.081 0.000 1.302 141 I CA -0.583 60.667 61.300 -0.082 0.000 1.122 141 I CB -0.028 37.805 38.000 -0.277 0.000 1.013 141 I HN 0.025 nan 8.210 nan 0.000 0.405 142 H N 2.236 121.312 119.070 0.009 0.000 2.495 142 H HA 0.653 5.209 4.556 -0.000 0.000 0.350 142 H C -0.541 174.840 175.328 0.088 0.000 1.202 142 H CA -0.623 55.458 56.048 0.055 0.000 1.322 142 H CB 1.074 30.873 29.762 0.062 0.000 1.544 142 H HN 0.060 nan 8.280 nan 0.000 0.565 143 K N 1.576 122.100 120.400 0.206 0.000 2.565 143 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 143 K C -3.203 173.480 176.600 0.139 0.000 0.956 143 K CA -2.031 54.344 56.287 0.147 0.000 0.809 143 K CB 1.682 34.241 32.500 0.100 0.000 1.267 143 K HN 0.298 nan 8.250 nan 0.000 0.438 144 P HA 0.042 nan 4.420 nan 0.000 0.260 144 P C -0.475 176.885 177.300 0.099 0.000 1.172 144 P CA 0.399 63.563 63.100 0.107 0.000 0.760 144 P CB 0.883 32.633 31.700 0.083 0.000 0.773 145 G N 2.663 111.522 108.800 0.099 0.000 2.664 145 G HA2 0.345 4.305 3.960 -0.000 0.000 0.303 145 G HA3 0.345 4.305 3.960 -0.000 0.000 0.303 145 G C -0.348 174.596 174.900 0.074 0.000 1.243 145 G CA -0.656 44.503 45.100 0.098 0.000 0.826 145 G HN 0.399 nan 8.290 nan 0.000 0.498 146 K N -1.025 119.416 120.400 0.068 0.000 2.373 146 K HA 0.478 4.798 4.320 -0.000 0.000 0.200 146 K C -0.004 176.565 176.600 -0.053 0.000 1.054 146 K CA 0.014 56.309 56.287 0.013 0.000 1.065 146 K CB 1.031 33.536 32.500 0.009 0.000 0.886 146 K HN 0.170 nan 8.250 nan 0.000 0.546 147 V N 2.028 121.917 119.914 -0.041 0.000 2.465 147 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 147 V C 0.428 176.409 176.094 -0.188 0.000 1.045 147 V CA -0.764 61.461 62.300 -0.124 0.000 0.938 147 V CB 1.342 33.123 31.823 -0.069 0.000 0.986 147 V HN 0.346 nan 8.190 nan 0.000 0.467 148 G N 4.552 113.091 108.800 -0.435 0.000 2.356 148 G HA2 0.732 4.692 3.960 -0.000 0.000 0.322 148 G HA3 0.732 4.692 3.960 -0.000 0.000 0.322 148 G C -0.864 173.740 174.900 -0.493 0.000 1.125 148 G CA -0.535 44.098 45.100 -0.778 0.000 0.885 148 G HN 0.612 nan 8.290 nan 0.000 0.467 149 I N 1.312 121.837 120.570 -0.076 0.000 2.509 149 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 149 I C -0.679 175.622 176.117 0.307 0.000 1.020 149 I CA -1.077 60.286 61.300 0.106 0.000 1.088 149 I CB 2.443 40.506 38.000 0.105 0.000 1.267 149 I HN 0.090 nan 8.210 nan 0.000 0.430 150 V N 3.928 124.026 119.914 0.308 0.000 2.483 150 V HA 0.577 4.697 4.120 -0.000 0.000 0.297 150 V C -0.314 175.966 176.094 0.311 0.000 1.027 150 V CA -0.431 62.069 62.300 0.333 0.000 0.855 150 V CB 1.499 33.591 31.823 0.449 0.000 0.995 150 V HN 0.806 nan 8.190 nan 0.000 0.424 151 S N 3.597 119.415 115.700 0.197 0.000 2.564 151 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 151 S C 0.288 174.910 174.600 0.036 0.000 1.124 151 S CA -0.742 57.559 58.200 0.168 0.000 0.869 151 S CB 2.339 65.602 63.200 0.104 0.000 1.105 151 S HN 0.706 nan 8.310 nan 0.000 0.472 152 R N 0.947 121.477 120.500 0.049 0.000 2.300 152 R HA 0.219 4.559 4.340 -0.000 0.000 0.199 152 R C 0.320 176.598 176.300 -0.036 0.000 0.920 152 R CA 0.377 56.448 56.100 -0.048 0.000 1.046 152 R CB 0.291 30.585 30.300 -0.010 0.000 0.984 152 R HN 0.721 nan 8.270 nan 0.000 0.493 153 S N -2.269 113.419 115.700 -0.019 0.000 2.751 153 S HA 0.645 5.115 4.470 -0.000 0.000 0.310 153 S C 0.658 175.197 174.600 -0.103 0.000 1.128 153 S CA -0.719 57.452 58.200 -0.049 0.000 0.931 153 S CB 1.792 64.975 63.200 -0.029 0.000 1.177 153 S HN 0.078 nan 8.310 nan 0.000 0.530 154 G N 0.596 109.303 108.800 -0.155 0.000 2.571 154 G HA2 0.155 4.115 3.960 -0.000 0.000 0.225 154 G HA3 0.155 4.115 3.960 -0.000 0.000 0.225 154 G C 1.380 175.903 174.900 -0.628 0.000 1.731 154 G CA 0.600 45.525 45.100 -0.293 0.000 0.858 154 G HN 0.922 nan 8.290 nan 0.000 0.611 155 T N 0.186 114.419 114.554 -0.536 0.000 2.778 155 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 155 T C 2.350 176.839 174.700 -0.351 0.000 1.050 155 T CA 1.250 62.995 62.100 -0.591 0.000 1.137 155 T CB -0.331 68.471 68.868 -0.110 0.000 0.860 155 T HN 0.100 nan 8.240 nan 0.000 0.468 156 L N 0.948 122.054 121.223 -0.194 0.000 2.127 156 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 156 L C 2.563 179.390 176.870 -0.072 0.000 1.089 156 L CA 1.865 56.663 54.840 -0.069 0.000 0.757 156 L CB -0.994 41.069 42.059 0.007 0.000 0.899 156 L HN 0.368 nan 8.230 nan 0.000 0.434 157 T N -0.826 113.634 114.554 -0.156 0.000 2.788 157 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 157 T C 1.636 176.366 174.700 0.049 0.000 1.044 157 T CA 1.278 63.342 62.100 -0.060 0.000 1.139 157 T CB -0.336 68.489 68.868 -0.071 0.000 0.867 157 T HN 0.317 nan 8.240 nan 0.000 0.454 158 Y N 2.051 122.350 120.300 -0.000 0.000 2.256 158 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 158 Y C 2.479 178.347 175.900 -0.052 0.000 1.155 158 Y CA -0.097 57.976 58.100 -0.044 0.000 1.203 158 Y CB -0.830 37.616 38.460 -0.024 0.000 0.980 158 Y HN 0.254 nan 8.280 nan 0.000 0.530 159 E N -0.041 120.224 120.200 0.109 0.000 2.051 159 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 159 E C 2.496 179.103 176.600 0.012 0.000 0.991 159 E CA 1.221 57.645 56.400 0.040 0.000 0.799 159 E CB -0.525 29.171 29.700 -0.006 0.000 0.748 159 E HN 0.409 nan 8.360 nan 0.000 0.449 160 A N 1.098 123.923 122.820 0.008 0.000 1.933 160 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 160 A C 2.629 180.216 177.584 0.005 0.000 1.175 160 A CA 1.391 53.427 52.037 -0.001 0.000 0.628 160 A CB -0.652 18.358 19.000 0.015 0.000 0.814 160 A HN 0.126 nan 8.150 nan 0.000 0.444 161 V N 0.327 120.243 119.914 0.004 0.000 2.295 161 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 161 V C 2.554 178.608 176.094 -0.066 0.000 1.049 161 V CA 2.403 64.665 62.300 -0.064 0.000 1.024 161 V CB -0.642 31.049 31.823 -0.220 0.000 0.648 161 V HN 0.726 nan 8.190 nan 0.000 0.447 162 K N -0.218 120.157 120.400 -0.041 0.000 2.026 162 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 162 K C 2.253 178.868 176.600 0.025 0.000 1.048 162 K CA 1.940 58.219 56.287 -0.014 0.000 0.929 162 K CB -0.176 32.331 32.500 0.011 0.000 0.713 162 K HN 0.513 nan 8.250 nan 0.000 0.439 163 Q N -0.156 119.661 119.800 0.029 0.000 2.030 163 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 163 Q C 2.152 178.190 176.000 0.064 0.000 0.986 163 Q CA 2.578 58.413 55.803 0.052 0.000 0.843 163 Q CB -0.309 28.410 28.738 -0.031 0.000 0.904 163 Q HN 0.604 nan 8.270 nan 0.000 0.420 164 T N -2.327 112.256 114.554 0.049 0.000 2.881 164 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 164 T C 1.882 176.641 174.700 0.097 0.000 1.068 164 T CA 1.621 63.800 62.100 0.133 0.000 1.131 164 T CB -0.426 68.529 68.868 0.146 0.000 0.871 164 T HN 0.110 nan 8.240 nan 0.000 0.479 165 T N 1.643 116.230 114.554 0.055 0.000 2.851 165 T HA -0.037 4.312 4.350 -0.000 0.000 0.262 165 T C 1.699 176.410 174.700 0.019 0.000 1.043 165 T CA 1.148 63.271 62.100 0.039 0.000 1.140 165 T CB -0.443 68.438 68.868 0.021 0.000 0.872 165 T HN 0.402 nan 8.240 nan 0.000 0.446 166 D N 0.498 120.924 120.400 0.043 0.000 2.097 166 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 166 D C 1.409 177.677 176.300 -0.053 0.000 0.989 166 D CA 1.097 55.110 54.000 0.021 0.000 0.827 166 D CB -0.337 40.506 40.800 0.070 0.000 0.966 166 D HN 0.398 nan 8.370 nan 0.000 0.456 167 Y N 0.290 120.411 120.300 -0.299 0.000 2.632 167 Y HA 0.134 4.684 4.550 -0.000 0.000 0.301 167 Y C 1.992 177.462 175.900 -0.716 0.000 1.172 167 Y CA 0.671 58.423 58.100 -0.580 0.000 1.328 167 Y CB -0.218 37.683 38.460 -0.932 0.000 1.016 167 Y HN 0.101 nan 8.280 nan 0.000 0.529 168 G N -1.228 107.417 108.800 -0.258 0.000 2.212 168 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.266 168 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.266 168 G C 0.977 175.855 174.900 -0.038 0.000 0.978 168 G CA 0.603 45.613 45.100 -0.150 0.000 0.632 168 G HN 0.343 nan 8.290 nan 0.000 0.537 169 F N 1.379 121.383 119.950 0.090 0.000 2.171 169 F HA 0.313 4.840 4.527 -0.000 0.000 0.300 169 F C 2.298 178.122 175.800 0.040 0.000 1.090 169 F CA 1.695 59.728 58.000 0.054 0.000 1.293 169 F CB -1.106 37.915 39.000 0.035 0.000 1.013 169 F HN 1.249 nan 8.300 nan 0.000 0.486 170 G N -0.145 108.784 108.800 0.215 0.000 2.855 170 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.352 170 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.352 170 G C -0.964 174.017 174.900 0.135 0.000 1.415 170 G CA -0.708 44.480 45.100 0.146 0.000 0.871 170 G HN 0.382 nan 8.290 nan 0.000 0.543 171 Q N -0.774 119.098 119.800 0.121 0.000 2.375 171 Q HA 0.700 5.040 4.340 -0.000 0.000 0.271 171 Q C 1.078 177.138 176.000 0.099 0.000 1.074 171 Q CA -0.180 55.684 55.803 0.103 0.000 0.808 171 Q CB 2.005 30.828 28.738 0.142 0.000 1.327 171 Q HN 0.935 nan 8.270 nan 0.000 0.441 172 S N 0.053 115.792 115.700 0.064 0.000 2.341 172 S HA 0.176 4.646 4.470 -0.000 0.000 0.216 172 S C 0.389 175.073 174.600 0.140 0.000 1.034 172 S CA 0.564 58.817 58.200 0.088 0.000 0.964 172 S CB 0.176 63.413 63.200 0.062 0.000 0.882 172 S HN 0.553 nan 8.310 nan 0.000 0.469 173 T N 0.326 114.990 114.554 0.184 0.000 2.982 173 T HA 0.472 4.822 4.350 -0.000 0.000 0.321 173 T C -1.603 173.266 174.700 0.281 0.000 1.229 173 T CA -0.597 61.643 62.100 0.234 0.000 1.044 173 T CB 1.618 70.653 68.868 0.280 0.000 1.184 173 T HN 0.363 nan 8.240 nan 0.000 0.477 174 C N 3.222 122.654 119.300 0.220 0.000 2.281 174 C HA 0.734 5.194 4.460 -0.000 0.000 0.323 174 C C -0.001 175.093 174.990 0.173 0.000 1.270 174 C CA -0.514 58.638 59.018 0.224 0.000 1.559 174 C CB -0.234 27.645 27.740 0.232 0.000 2.239 174 C HN 0.716 nan 8.230 nan 0.000 0.488 175 V N 3.804 123.830 119.914 0.187 0.000 2.378 175 V HA 0.641 4.761 4.120 -0.000 0.000 0.288 175 V C 0.641 176.770 176.094 0.058 0.000 1.016 175 V CA -0.196 62.155 62.300 0.086 0.000 0.840 175 V CB 1.551 33.389 31.823 0.025 0.000 0.994 175 V HN 1.012 nan 8.190 nan 0.000 0.431 176 G N 4.038 112.847 108.800 0.015 0.000 2.356 176 G HA2 0.490 4.450 3.960 -0.000 0.000 0.312 176 G HA3 0.490 4.450 3.960 -0.000 0.000 0.312 176 G C 0.708 175.563 174.900 -0.074 0.000 1.096 176 G CA -0.486 44.603 45.100 -0.018 0.000 0.950 176 G HN 0.948 nan 8.290 nan 0.000 0.428 177 I N 1.216 121.708 120.570 -0.129 0.000 3.444 177 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 177 I C 0.986 177.002 176.117 -0.169 0.000 1.302 177 I CA 0.353 61.541 61.300 -0.186 0.000 1.368 177 I CB -0.586 37.222 38.000 -0.319 0.000 1.048 177 I HN 0.671 nan 8.210 nan 0.000 0.487 178 G N 0.784 109.504 108.800 -0.133 0.000 2.699 178 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 178 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 178 G C 0.210 175.044 174.900 -0.109 0.000 1.301 178 G CA -0.503 44.532 45.100 -0.110 0.000 0.816 178 G HN 0.511 nan 8.290 nan 0.000 0.595 179 G N -0.276 108.476 108.800 -0.080 0.000 3.337 179 G HA2 0.449 4.409 3.960 -0.000 0.000 0.246 179 G HA3 0.449 4.409 3.960 -0.000 0.000 0.246 179 G C 0.064 174.928 174.900 -0.061 0.000 1.131 179 G CA 0.649 45.709 45.100 -0.066 0.000 0.773 179 G HN 0.674 nan 8.290 nan 0.000 0.544 180 D N 0.318 120.676 120.400 -0.069 0.000 2.312 180 D HA 0.302 4.942 4.640 -0.000 0.000 0.248 180 D C -1.265 174.997 176.300 -0.063 0.000 1.086 180 D CA -1.919 52.045 54.000 -0.060 0.000 0.948 180 D CB 1.766 42.530 40.800 -0.060 0.000 1.162 180 D HN -0.141 nan 8.370 nan 0.000 0.446 181 P HA 0.013 nan 4.420 nan 0.000 0.216 181 P C 0.072 177.341 177.300 -0.052 0.000 1.150 181 P CA 1.052 64.124 63.100 -0.045 0.000 0.837 181 P CB 0.386 32.065 31.700 -0.036 0.000 0.786 182 I N 0.256 120.793 120.570 -0.055 0.000 2.595 182 I HA 0.262 4.432 4.170 -0.000 0.000 0.275 182 I C -2.390 173.684 176.117 -0.071 0.000 1.092 182 I CA -2.360 58.905 61.300 -0.059 0.000 1.145 182 I CB 1.783 39.754 38.000 -0.048 0.000 1.276 182 I HN -0.125 nan 8.210 nan 0.000 0.497 183 P HA 0.158 nan 4.420 nan 0.000 0.276 183 P C 0.862 178.102 177.300 -0.099 0.000 1.261 183 P CA -0.150 62.887 63.100 -0.105 0.000 0.800 183 P CB 1.474 33.088 31.700 -0.144 0.000 1.066 184 G N 0.451 109.192 108.800 -0.099 0.000 2.402 184 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 184 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 184 G C 0.308 175.147 174.900 -0.102 0.000 1.162 184 G CA 0.495 45.541 45.100 -0.090 0.000 0.777 184 G HN 0.560 nan 8.290 nan 0.000 0.539 185 S N -0.091 115.534 115.700 -0.125 0.000 2.542 185 S HA 0.528 4.998 4.470 -0.000 0.000 0.293 185 S C -0.609 173.881 174.600 -0.183 0.000 1.089 185 S CA -0.851 57.265 58.200 -0.140 0.000 0.961 185 S CB 2.055 65.171 63.200 -0.140 0.000 1.062 185 S HN 0.611 nan 8.310 nan 0.000 0.483 186 N N -0.032 118.559 118.700 -0.182 0.000 2.741 186 N HA 0.531 5.271 4.740 -0.000 0.000 0.310 186 N C 0.276 175.663 175.510 -0.205 0.000 1.295 186 N CA -0.939 51.970 53.050 -0.236 0.000 0.893 186 N CB -0.214 38.186 38.487 -0.145 0.000 1.247 186 N HN 0.301 nan 8.380 nan 0.000 0.596 187 F N 0.051 119.950 119.950 -0.086 0.000 2.043 187 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 187 F C 2.075 177.796 175.800 -0.131 0.000 1.118 187 F CA 1.328 59.283 58.000 -0.075 0.000 1.202 187 F CB -0.712 38.261 39.000 -0.044 0.000 0.965 187 F HN 0.398 nan 8.300 nan 0.000 0.482 188 I N -0.248 120.320 120.570 -0.003 0.000 2.194 188 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 188 I C 2.127 178.043 176.117 -0.336 0.000 1.093 188 I CA 1.501 62.599 61.300 -0.337 0.000 1.355 188 I CB -0.600 37.108 38.000 -0.486 0.000 1.046 188 I HN 0.164 nan 8.210 nan 0.000 0.413 189 D N 1.023 121.295 120.400 -0.214 0.000 2.092 189 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 189 D C 2.221 178.414 176.300 -0.179 0.000 0.994 189 D CA 1.436 55.324 54.000 -0.187 0.000 0.828 189 D CB -0.125 40.582 40.800 -0.155 0.000 0.963 189 D HN 0.246 nan 8.370 nan 0.000 0.450 190 I N 0.974 121.442 120.570 -0.170 0.000 2.315 190 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 190 I C 2.692 178.661 176.117 -0.246 0.000 1.117 190 I CA 0.560 61.706 61.300 -0.258 0.000 1.404 190 I CB -1.132 36.737 38.000 -0.219 0.000 1.071 190 I HN 0.045 nan 8.210 nan 0.000 0.419 191 L N 0.532 121.741 121.223 -0.023 0.000 1.989 191 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 191 L C 2.639 179.606 176.870 0.161 0.000 1.071 191 L CA 1.786 56.723 54.840 0.160 0.000 0.749 191 L CB -0.599 41.593 42.059 0.220 0.000 0.890 191 L HN 0.315 nan 8.230 nan 0.000 0.431 192 E N 0.059 120.310 120.200 0.085 0.000 2.130 192 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 192 E C 2.265 178.901 176.600 0.060 0.000 0.998 192 E CA 1.473 57.958 56.400 0.140 0.000 0.806 192 E CB -0.037 29.699 29.700 0.059 0.000 0.738 192 E HN 0.455 nan 8.360 nan 0.000 0.459 193 M N -0.519 119.046 119.600 -0.058 0.000 2.175 193 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 193 M C 1.841 178.136 176.300 -0.008 0.000 1.063 193 M CA 1.119 56.358 55.300 -0.102 0.000 1.119 193 M CB -0.182 32.264 32.600 -0.257 0.000 1.377 193 M HN 0.107 nan 8.290 nan 0.000 0.415 194 F N 0.719 120.701 119.950 0.054 0.000 2.234 194 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 194 F C 2.476 178.308 175.800 0.053 0.000 1.087 194 F CA 1.371 59.403 58.000 0.053 0.000 1.340 194 F CB -0.897 38.138 39.000 0.058 0.000 1.031 194 F HN 0.159 nan 8.300 nan 0.000 0.500 195 E N 0.893 121.245 120.200 0.253 0.000 2.051 195 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 195 E C 1.929 178.602 176.600 0.122 0.000 0.991 195 E CA 1.529 58.029 56.400 0.167 0.000 0.799 195 E CB -0.101 29.694 29.700 0.157 0.000 0.748 195 E HN 0.046 nan 8.360 nan 0.000 0.449 196 K N 0.709 121.173 120.400 0.107 0.000 2.439 196 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 196 K C 0.071 176.719 176.600 0.081 0.000 1.041 196 K CA 0.558 56.891 56.287 0.076 0.000 0.970 196 K CB -0.414 32.118 32.500 0.053 0.000 0.773 196 K HN 0.164 nan 8.250 nan 0.000 0.479 197 D N 2.697 123.168 120.400 0.118 0.000 2.352 197 D HA 0.038 4.678 4.640 -0.000 0.000 0.245 197 D C -1.303 175.055 176.300 0.097 0.000 1.224 197 D CA -2.185 51.888 54.000 0.121 0.000 0.879 197 D CB 1.251 42.169 40.800 0.198 0.000 1.057 197 D HN -0.099 nan 8.370 nan 0.000 0.491 198 P HA -0.229 nan 4.420 nan 0.000 0.216 198 P C 1.250 178.578 177.300 0.047 0.000 1.150 198 P CA 0.993 64.123 63.100 0.051 0.000 0.837 198 P CB 0.261 31.986 31.700 0.041 0.000 0.786 199 Q N -0.076 119.759 119.800 0.057 0.000 2.364 199 Q HA -0.040 4.300 4.340 -0.000 0.000 0.207 199 Q C -0.040 175.983 176.000 0.038 0.000 0.970 199 Q CA 0.830 56.664 55.803 0.051 0.000 0.888 199 Q CB -0.267 28.509 28.738 0.064 0.000 0.951 199 Q HN 0.149 nan 8.270 nan 0.000 0.469 200 T N 1.013 115.592 114.554 0.041 0.000 2.733 200 T HA 0.153 4.503 4.350 -0.000 0.000 0.294 200 T C 0.026 174.706 174.700 -0.034 0.000 0.956 200 T CA -0.305 61.784 62.100 -0.018 0.000 0.987 200 T CB 1.237 70.091 68.868 -0.023 0.000 0.920 200 T HN 0.232 nan 8.240 nan 0.000 0.470 201 E N 1.565 121.726 120.200 -0.065 0.000 2.364 201 E HA 0.351 4.701 4.350 -0.000 0.000 0.196 201 E C 0.672 177.210 176.600 -0.104 0.000 0.990 201 E CA -0.132 56.227 56.400 -0.067 0.000 0.886 201 E CB 0.585 30.246 29.700 -0.064 0.000 0.866 201 E HN 0.653 nan 8.360 nan 0.000 0.493 202 A N 0.890 123.619 122.820 -0.151 0.000 2.594 202 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 202 A C -1.387 176.068 177.584 -0.216 0.000 1.105 202 A CA -0.644 51.292 52.037 -0.169 0.000 0.694 202 A CB 1.332 20.205 19.000 -0.213 0.000 1.291 202 A HN 0.060 nan 8.150 nan 0.000 0.410 203 I N 0.638 121.104 120.570 -0.174 0.000 2.533 203 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 203 I C -1.056 175.000 176.117 -0.102 0.000 1.056 203 I CA -0.953 60.232 61.300 -0.191 0.000 1.057 203 I CB 2.216 40.160 38.000 -0.094 0.000 1.240 203 I HN 0.305 nan 8.210 nan 0.000 0.423 204 V N 6.564 126.427 119.914 -0.085 0.000 2.370 204 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 204 V C -0.111 176.006 176.094 0.039 0.000 1.023 204 V CA -0.433 61.856 62.300 -0.019 0.000 0.857 204 V CB 1.675 33.492 31.823 -0.010 0.000 0.985 204 V HN 0.681 nan 8.190 nan 0.000 0.443 205 M N 6.733 126.350 119.600 0.028 0.000 2.114 205 M HA 0.591 5.071 4.480 -0.000 0.000 0.332 205 M C -1.380 174.932 176.300 0.020 0.000 1.014 205 M CA -0.360 54.950 55.300 0.016 0.000 0.956 205 M CB 0.889 33.412 32.600 -0.129 0.000 1.551 205 M HN 0.520 nan 8.290 nan 0.000 0.427 206 I N 4.758 125.401 120.570 0.121 0.000 2.355 206 I HA 0.554 4.724 4.170 -0.000 0.000 0.288 206 I C 0.378 176.592 176.117 0.163 0.000 0.999 206 I CA -0.495 60.886 61.300 0.134 0.000 1.163 206 I CB 1.565 39.667 38.000 0.169 0.000 1.316 206 I HN 0.800 nan 8.210 nan 0.000 0.454 207 G N 5.066 113.873 108.800 0.012 0.000 3.175 207 G HA2 0.851 4.811 3.960 -0.000 0.000 0.255 207 G HA3 0.851 4.811 3.960 -0.000 0.000 0.255 207 G C -1.186 173.671 174.900 -0.071 0.000 1.352 207 G CA -0.316 44.818 45.100 0.057 0.000 1.037 207 G HN 0.642 nan 8.290 nan 0.000 0.556 208 E N -1.884 118.280 120.200 -0.060 0.000 2.442 208 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 208 E C -0.281 176.274 176.600 -0.075 0.000 1.082 208 E CA -1.004 55.341 56.400 -0.093 0.000 0.861 208 E CB 1.014 30.692 29.700 -0.038 0.000 1.462 208 E HN 0.770 nan 8.360 nan 0.000 0.458 209 I N -1.046 119.485 120.570 -0.065 0.000 3.161 209 I HA 0.499 4.669 4.170 -0.000 0.000 0.284 209 I C 0.645 176.747 176.117 -0.026 0.000 1.252 209 I CA 0.737 62.010 61.300 -0.045 0.000 1.374 209 I CB -0.239 37.743 38.000 -0.030 0.000 1.359 209 I HN 0.863 nan 8.210 nan 0.000 0.606 210 G N 2.116 110.904 108.800 -0.020 0.000 3.039 210 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 210 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 210 G C 0.045 174.942 174.900 -0.005 0.000 1.066 210 G CA -0.345 44.747 45.100 -0.013 0.000 0.774 210 G HN 2.501 nan 8.290 nan 0.000 0.591 211 G N 0.810 109.606 108.800 -0.005 0.000 2.598 211 G HA2 0.325 4.284 3.960 -0.000 0.000 0.244 211 G HA3 0.325 4.284 3.960 -0.000 0.000 0.244 211 G C 0.842 175.746 174.900 0.007 0.000 1.302 211 G CA 1.114 46.214 45.100 0.001 0.000 0.903 211 G HN 2.616 nan 8.290 nan 0.000 0.575 212 S N -2.054 113.657 115.700 0.019 0.000 3.093 212 S HA 0.645 5.115 4.470 -0.000 0.000 0.251 212 S C 1.506 176.136 174.600 0.050 0.000 0.905 212 S CA 0.994 59.207 58.200 0.023 0.000 1.124 212 S CB 0.630 63.839 63.200 0.014 0.000 1.124 212 S HN 2.169 nan 8.310 nan 0.000 0.574 213 A N 2.119 124.995 122.820 0.094 0.000 1.933 213 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 213 A C 1.987 179.703 177.584 0.220 0.000 1.175 213 A CA 1.741 53.889 52.037 0.185 0.000 0.628 213 A CB -0.529 18.617 19.000 0.244 0.000 0.814 213 A HN 0.503 nan 8.150 nan 0.000 0.444 214 E N 0.066 120.333 120.200 0.113 0.000 2.047 214 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 214 E C 1.948 178.499 176.600 -0.082 0.000 0.987 214 E CA 1.531 57.860 56.400 -0.118 0.000 0.799 214 E CB -0.268 29.323 29.700 -0.182 0.000 0.752 214 E HN 0.688 nan 8.360 nan 0.000 0.449 215 E N 0.773 120.953 120.200 -0.033 0.000 2.085 215 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 215 E C 1.882 178.490 176.600 0.013 0.000 0.994 215 E CA 1.338 57.728 56.400 -0.016 0.000 0.801 215 E CB -0.070 29.627 29.700 -0.005 0.000 0.743 215 E HN 0.312 nan 8.360 nan 0.000 0.453 216 E N -0.034 120.186 120.200 0.034 0.000 2.150 216 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 216 E C 1.975 178.630 176.600 0.092 0.000 0.985 216 E CA 0.825 57.261 56.400 0.061 0.000 0.814 216 E CB -0.077 29.658 29.700 0.058 0.000 0.752 216 E HN 0.287 nan 8.360 nan 0.000 0.466 217 A N 1.387 124.248 122.820 0.069 0.000 1.929 217 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 217 A C 2.349 179.994 177.584 0.102 0.000 1.176 217 A CA 1.331 53.422 52.037 0.091 0.000 0.628 217 A CB -0.547 18.442 19.000 -0.019 0.000 0.816 217 A HN 0.283 nan 8.150 nan 0.000 0.444 218 A N 0.355 123.188 122.820 0.022 0.000 1.849 218 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 218 A C 2.569 180.180 177.584 0.045 0.000 1.202 218 A CA 2.732 54.776 52.037 0.011 0.000 0.629 218 A CB -1.371 17.620 19.000 -0.014 0.000 0.834 218 A HN 1.209 nan 8.150 nan 0.000 0.447 219 A N -1.796 121.058 122.820 0.056 0.000 1.917 219 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 219 A C 2.199 179.832 177.584 0.082 0.000 1.182 219 A CA 2.023 54.092 52.037 0.054 0.000 0.633 219 A CB -0.931 18.107 19.000 0.064 0.000 0.819 219 A HN 0.873 nan 8.150 nan 0.000 0.448 220 Y N 0.276 120.602 120.300 0.043 0.000 2.242 220 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 220 Y C 2.000 177.948 175.900 0.080 0.000 1.137 220 Y CA 1.690 59.850 58.100 0.100 0.000 1.181 220 Y CB -0.198 38.327 38.460 0.108 0.000 0.989 220 Y HN 0.281 nan 8.280 nan 0.000 0.527 221 I N 0.524 121.168 120.570 0.124 0.000 2.179 221 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 221 I C 2.588 178.654 176.117 -0.086 0.000 1.088 221 I CA 1.876 63.194 61.300 0.030 0.000 1.357 221 I CB -0.518 37.519 38.000 0.062 0.000 1.051 221 I HN 0.175 nan 8.210 nan 0.000 0.409 222 K N 1.067 121.422 120.400 -0.075 0.000 2.044 222 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 222 K C 2.085 178.573 176.600 -0.186 0.000 1.049 222 K CA 2.174 58.402 56.287 -0.100 0.000 0.927 222 K CB -0.055 32.402 32.500 -0.072 0.000 0.713 222 K HN 0.109 nan 8.250 nan 0.000 0.443 223 E N -0.482 119.549 120.200 -0.281 0.000 2.112 223 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 223 E C 0.926 177.026 176.600 -0.834 0.000 0.979 223 E CA 1.297 57.377 56.400 -0.534 0.000 0.814 223 E CB 0.273 29.629 29.700 -0.575 0.000 0.762 223 E HN 0.460 nan 8.360 nan 0.000 0.460 224 H N -1.771 117.033 119.070 -0.442 0.000 3.230 224 H HA 0.306 4.862 4.556 -0.000 0.000 0.259 224 H C -0.732 174.425 175.328 -0.285 0.000 1.195 224 H CA -0.040 55.748 56.048 -0.433 0.000 1.112 224 H CB 0.868 30.209 29.762 -0.703 0.000 1.638 224 H HN -0.098 nan 8.280 nan 0.000 0.624 225 V N 2.820 122.655 119.914 -0.132 0.000 2.357 225 V HA 0.095 4.215 4.120 -0.000 0.000 0.284 225 V C 1.402 177.485 176.094 -0.018 0.000 1.018 225 V CA 0.009 62.303 62.300 -0.010 0.000 0.841 225 V CB 1.718 33.574 31.823 0.056 0.000 0.991 225 V HN 0.422 nan 8.190 nan 0.000 0.437 226 T N 1.450 116.004 114.554 0.001 0.000 3.040 226 T HA 0.186 4.536 4.350 -0.000 0.000 0.252 226 T C 0.731 175.429 174.700 -0.004 0.000 1.064 226 T CA 0.074 62.168 62.100 -0.009 0.000 1.110 226 T CB 0.109 68.975 68.868 -0.005 0.000 0.921 226 T HN 0.494 nan 8.240 nan 0.000 0.480 227 K N 2.882 123.288 120.400 0.009 0.000 2.219 227 K HA 0.314 4.634 4.320 -0.000 0.000 0.258 227 K C -2.462 174.129 176.600 -0.016 0.000 1.008 227 K CA -1.783 54.502 56.287 -0.004 0.000 0.928 227 K CB 0.008 32.510 32.500 0.003 0.000 0.983 227 K HN 0.237 nan 8.250 nan 0.000 0.484 228 P HA 0.068 nan 4.420 nan 0.000 0.275 228 P C -0.846 176.425 177.300 -0.048 0.000 1.227 228 P CA -0.198 62.875 63.100 -0.045 0.000 0.781 228 P CB 0.792 32.453 31.700 -0.065 0.000 0.906 229 V N 3.924 123.818 119.914 -0.035 0.000 2.525 229 V HA 0.206 4.326 4.120 -0.000 0.000 0.299 229 V C 0.146 176.225 176.094 -0.026 0.000 1.034 229 V CA -0.752 61.530 62.300 -0.029 0.000 0.863 229 V CB 2.251 34.069 31.823 -0.007 0.000 0.999 229 V HN 0.275 nan 8.190 nan 0.000 0.423 230 V N 3.881 123.777 119.914 -0.029 0.000 2.394 230 V HA 0.796 4.916 4.120 -0.000 0.000 0.282 230 V C 0.718 176.821 176.094 0.015 0.000 1.031 230 V CA -0.166 62.130 62.300 -0.006 0.000 0.881 230 V CB 1.578 33.388 31.823 -0.021 0.000 0.982 230 V HN 0.955 nan 8.190 nan 0.000 0.451 231 G N 3.136 111.960 108.800 0.041 0.000 2.452 231 G HA2 0.603 4.563 3.960 -0.000 0.000 0.324 231 G HA3 0.603 4.563 3.960 -0.000 0.000 0.324 231 G C -1.940 173.037 174.900 0.129 0.000 1.214 231 G CA -0.469 44.648 45.100 0.028 0.000 0.947 231 G HN 0.550 nan 8.290 nan 0.000 0.478 232 Y N 2.326 122.594 120.300 -0.053 0.000 2.442 232 Y HA 0.676 5.226 4.550 -0.000 0.000 0.344 232 Y C -1.152 174.620 175.900 -0.213 0.000 0.976 232 Y CA -1.715 56.371 58.100 -0.023 0.000 1.040 232 Y CB 1.658 40.140 38.460 0.036 0.000 1.228 232 Y HN 0.335 nan 8.280 nan 0.000 0.451 233 I N 5.464 125.195 120.570 -1.398 0.000 2.436 233 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 233 I C -0.353 175.111 176.117 -1.088 0.000 1.010 233 I CA -0.856 59.729 61.300 -1.191 0.000 1.098 233 I CB 1.126 38.312 38.000 -1.357 0.000 1.266 233 I HN 0.805 nan 8.210 nan 0.000 0.434 234 A N 3.660 126.125 122.820 -0.592 0.000 2.312 234 A HA 0.784 5.104 4.320 -0.000 0.000 0.326 234 A C 0.661 178.180 177.584 -0.107 0.000 1.172 234 A CA 0.214 52.114 52.037 -0.227 0.000 0.821 234 A CB 1.156 20.160 19.000 0.008 0.000 1.166 234 A HN 1.309 nan 8.150 nan 0.000 0.493 235 G N 0.674 109.464 108.800 -0.016 0.000 2.147 235 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.128 235 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.128 235 G C 0.506 175.419 174.900 0.021 0.000 1.026 235 G CA 0.140 45.239 45.100 -0.001 0.000 0.693 235 G HN 1.033 nan 8.290 nan 0.000 0.499 236 V N 1.161 121.110 119.914 0.058 0.000 2.427 236 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 236 V C 2.855 178.980 176.094 0.050 0.000 1.051 236 V CA 2.936 65.282 62.300 0.076 0.000 1.048 236 V CB -0.547 31.344 31.823 0.113 0.000 0.666 236 V HN 0.883 nan 8.190 nan 0.000 0.456 237 T N -1.718 112.864 114.554 0.048 0.000 3.169 237 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 237 T C 0.588 175.304 174.700 0.027 0.000 1.111 237 T CA 0.504 62.626 62.100 0.036 0.000 1.010 237 T CB -0.206 68.685 68.868 0.039 0.000 0.984 237 T HN 0.412 nan 8.240 nan 0.000 0.537 238 A N 3.148 125.983 122.820 0.024 0.000 2.340 238 A HA 0.646 4.966 4.320 -0.000 0.000 0.268 238 A C -1.922 175.669 177.584 0.012 0.000 1.100 238 A CA -1.572 50.475 52.037 0.016 0.000 0.803 238 A CB 0.152 19.159 19.000 0.011 0.000 1.043 238 A HN 0.400 nan 8.150 nan 0.000 0.488 239 P HA 0.325 nan 4.420 nan 0.000 0.281 239 P C -0.953 176.349 177.300 0.004 0.000 1.249 239 P CA -0.462 62.643 63.100 0.007 0.000 0.810 239 P CB 0.907 32.611 31.700 0.007 0.000 1.008 240 K N 0.277 120.679 120.400 0.004 0.000 2.237 240 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 240 K C 1.196 177.796 176.600 0.000 0.000 1.015 240 K CA 0.341 56.629 56.287 0.001 0.000 0.949 240 K CB -0.085 32.416 32.500 0.002 0.000 0.976 240 K HN 0.789 nan 8.250 nan 0.000 0.472 241 G N 1.003 109.802 108.800 -0.002 0.000 2.189 241 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 241 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 241 G C -0.004 174.895 174.900 -0.003 0.000 0.975 241 G CA 0.209 45.308 45.100 -0.002 0.000 0.644 241 G HN 0.400 nan 8.290 nan 0.000 0.537 242 K N 0.289 120.688 120.400 -0.002 0.000 2.164 242 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 242 K C 0.288 176.886 176.600 -0.003 0.000 0.951 242 K CA -0.936 55.349 56.287 -0.002 0.000 0.844 242 K CB 1.367 33.867 32.500 0.000 0.000 1.099 242 K HN 0.325 nan 8.250 nan 0.000 0.435 243 R N 3.596 124.093 120.500 -0.004 0.000 2.298 243 R HA 0.164 4.504 4.340 -0.000 0.000 0.310 243 R C -0.268 176.030 176.300 -0.004 0.000 1.068 243 R CA -0.219 55.878 56.100 -0.006 0.000 0.957 243 R CB 0.436 30.732 30.300 -0.008 0.000 1.003 243 R HN 0.349 nan 8.270 nan 0.000 0.454 244 M N 4.560 124.158 119.600 -0.004 0.000 3.266 244 M HA 0.244 4.724 4.480 -0.000 0.000 0.260 244 M C 0.423 176.722 176.300 -0.002 0.000 1.319 244 M CA -0.159 55.140 55.300 -0.001 0.000 1.412 244 M CB -0.135 32.466 32.600 0.002 0.000 1.113 244 M HN 0.939 nan 8.290 nan 0.000 0.588 248 G N 0.201 108.983 108.800 -0.029 0.000 2.744 248 G HA2 0.402 4.362 3.960 -0.000 0.000 0.211 248 G HA3 0.402 4.362 3.960 -0.000 0.000 0.211 248 G C 0.850 175.737 174.900 -0.022 0.000 1.146 248 G CA 1.038 46.120 45.100 -0.029 0.000 0.787 248 G HN 1.267 nan 8.290 nan 0.000 0.534 249 A N 0.786 123.594 122.820 -0.020 0.000 3.048 249 A HA 0.604 4.924 4.320 -0.000 0.000 0.264 249 A C -0.268 177.308 177.584 -0.013 0.000 1.796 249 A CA -0.080 51.948 52.037 -0.016 0.000 1.445 249 A CB -0.735 18.257 19.000 -0.013 0.000 1.074 249 A HN 0.429 nan 8.150 nan 0.000 0.621 250 I N 0.967 121.529 120.570 -0.013 0.000 2.610 250 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 250 I C -1.166 174.945 176.117 -0.010 0.000 1.163 250 I CA -1.085 60.209 61.300 -0.010 0.000 1.044 250 I CB 1.621 39.615 38.000 -0.010 0.000 1.251 250 I HN 0.256 nan 8.210 nan 0.000 0.424 251 I N 7.791 128.356 120.570 -0.008 0.000 2.329 251 I HA 0.312 4.481 4.170 -0.000 0.000 0.295 251 I C 0.599 176.712 176.117 -0.006 0.000 1.109 251 I CA 0.113 61.409 61.300 -0.007 0.000 1.297 251 I CB 0.686 38.683 38.000 -0.005 0.000 1.433 251 I HN 0.595 nan 8.210 nan 0.000 0.509 252 A N 4.531 127.348 122.820 -0.006 0.000 2.312 252 A HA 0.652 4.972 4.320 -0.000 0.000 0.326 252 A C 1.120 178.702 177.584 -0.004 0.000 1.172 252 A CA 0.091 52.125 52.037 -0.006 0.000 0.821 252 A CB 0.945 19.941 19.000 -0.007 0.000 1.166 252 A HN 1.019 nan 8.150 nan 0.000 0.493 253 G N 0.525 109.322 108.800 -0.004 0.000 2.212 253 G HA2 0.097 4.057 3.960 -0.000 0.000 0.267 253 G HA3 0.097 4.057 3.960 -0.000 0.000 0.267 253 G C 1.644 176.543 174.900 -0.002 0.000 1.002 253 G CA 1.295 46.394 45.100 -0.003 0.000 0.729 253 G HN 2.780 nan 8.290 nan 0.000 0.517 254 G N -1.557 107.242 108.800 -0.001 0.000 2.168 254 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 254 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 254 G C 0.367 175.266 174.900 -0.000 0.000 0.977 254 G CA 1.307 46.407 45.100 -0.000 0.000 0.659 254 G HN 0.994 nan 8.290 nan 0.000 0.533 255 K N -0.222 120.177 120.400 -0.002 0.000 2.156 255 K HA 0.594 4.914 4.320 -0.000 0.000 0.254 255 K C 0.780 177.377 176.600 -0.005 0.000 0.950 255 K CA -0.203 56.083 56.287 -0.002 0.000 0.849 255 K CB 1.788 34.288 32.500 -0.002 0.000 1.100 255 K HN 1.273 nan 8.250 nan 0.000 0.434 256 G N 1.498 110.294 108.800 -0.006 0.000 2.288 256 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.205 256 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.205 256 G C 0.145 175.034 174.900 -0.018 0.000 1.071 256 G CA 0.185 45.277 45.100 -0.012 0.000 0.788 256 G HN 0.716 nan 8.290 nan 0.000 0.491 257 T N -2.903 111.644 114.554 -0.013 0.000 2.816 257 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 257 T C 1.825 176.511 174.700 -0.023 0.000 0.993 257 T CA 0.431 62.525 62.100 -0.010 0.000 0.994 257 T CB 1.742 70.614 68.868 0.007 0.000 1.025 257 T HN 1.429 nan 8.240 nan 0.000 0.529 258 A N 0.979 123.789 122.820 -0.015 0.000 1.858 258 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 258 A C 2.090 179.712 177.584 0.063 0.000 1.190 258 A CA 1.701 53.716 52.037 -0.036 0.000 0.617 258 A CB -1.123 17.886 19.000 0.015 0.000 0.827 258 A HN 0.928 nan 8.150 nan 0.000 0.443 259 D N -0.703 119.786 120.400 0.148 0.000 2.123 259 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 259 D C 1.860 178.240 176.300 0.134 0.000 0.992 259 D CA 1.506 55.628 54.000 0.203 0.000 0.833 259 D CB -0.419 40.443 40.800 0.104 0.000 0.954 259 D HN 0.686 nan 8.370 nan 0.000 0.455 260 E N 0.647 120.882 120.200 0.058 0.000 2.097 260 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 260 E C 1.861 178.468 176.600 0.011 0.000 1.000 260 E CA 1.240 57.657 56.400 0.028 0.000 0.804 260 E CB 0.171 29.875 29.700 0.007 0.000 0.740 260 E HN 0.211 nan 8.360 nan 0.000 0.454 261 K N -0.662 119.717 120.400 -0.036 0.000 2.103 261 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 261 K C 1.968 178.507 176.600 -0.101 0.000 1.052 261 K CA 0.853 57.075 56.287 -0.110 0.000 0.945 261 K CB -0.141 32.231 32.500 -0.214 0.000 0.722 261 K HN 0.072 nan 8.250 nan 0.000 0.443 262 F N 1.612 121.519 119.950 -0.071 0.000 2.046 262 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 262 F C 2.579 178.352 175.800 -0.045 0.000 1.123 262 F CA 1.499 59.461 58.000 -0.065 0.000 1.199 262 F CB -0.901 38.064 39.000 -0.057 0.000 0.972 262 F HN 0.018 nan 8.300 nan 0.000 0.474 263 A N -0.012 122.916 122.820 0.180 0.000 1.903 263 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 263 A C 2.416 180.029 177.584 0.049 0.000 1.191 263 A CA 2.408 54.497 52.037 0.086 0.000 0.638 263 A CB -1.503 17.532 19.000 0.058 0.000 0.823 263 A HN 0.375 nan 8.150 nan 0.000 0.451 264 A N -0.614 122.223 122.820 0.028 0.000 1.902 264 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 264 A C 2.189 179.772 177.584 -0.002 0.000 1.181 264 A CA 1.581 53.621 52.037 0.004 0.000 0.623 264 A CB -0.601 18.391 19.000 -0.014 0.000 0.818 264 A HN 0.491 nan 8.150 nan 0.000 0.443 265 L N -1.029 120.189 121.223 -0.008 0.000 2.141 265 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 265 L C 2.550 179.428 176.870 0.014 0.000 1.094 265 L CA 1.447 56.279 54.840 -0.014 0.000 0.763 265 L CB -0.405 41.632 42.059 -0.038 0.000 0.908 265 L HN 0.468 nan 8.230 nan 0.000 0.437 266 E N -0.023 120.201 120.200 0.040 0.000 2.072 266 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 266 E C 2.234 178.843 176.600 0.014 0.000 0.982 266 E CA 0.985 57.405 56.400 0.034 0.000 0.803 266 E CB -0.143 29.585 29.700 0.046 0.000 0.755 266 E HN 0.452 nan 8.360 nan 0.000 0.453 267 A N 0.777 123.604 122.820 0.012 0.000 2.178 267 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 267 A C 2.008 179.589 177.584 -0.005 0.000 1.157 267 A CA 1.361 53.400 52.037 0.003 0.000 0.689 267 A CB -0.242 18.760 19.000 0.003 0.000 0.787 267 A HN 0.242 nan 8.150 nan 0.000 0.465 268 A N -1.569 121.248 122.820 -0.005 0.000 2.423 268 A HA 0.473 4.793 4.320 -0.000 0.000 0.246 268 A C 1.404 178.979 177.584 -0.015 0.000 1.278 268 A CA 0.759 52.788 52.037 -0.014 0.000 0.903 268 A CB -0.831 18.161 19.000 -0.012 0.000 0.997 268 A HN 1.792 nan 8.150 nan 0.000 0.510 269 G N -0.369 108.426 108.800 -0.009 0.000 2.298 269 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.287 269 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.287 269 G C -0.145 174.751 174.900 -0.007 0.000 1.075 269 G CA 0.303 45.397 45.100 -0.009 0.000 0.960 269 G HN 0.827 nan 8.290 nan 0.000 0.502 270 V N 0.864 120.778 119.914 0.001 0.000 2.483 270 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 270 V C 0.691 176.795 176.094 0.017 0.000 1.035 270 V CA -1.356 60.945 62.300 0.002 0.000 0.896 270 V CB 1.925 33.745 31.823 -0.005 0.000 0.986 270 V HN 0.280 nan 8.190 nan 0.000 0.447 271 K N 4.256 124.664 120.400 0.012 0.000 2.294 271 K HA 0.167 4.487 4.320 -0.000 0.000 0.288 271 K C 0.243 176.877 176.600 0.056 0.000 1.072 271 K CA 0.088 56.388 56.287 0.023 0.000 0.960 271 K CB 0.308 32.810 32.500 0.004 0.000 1.043 271 K HN 0.967 nan 8.250 nan 0.000 0.455 272 T N -0.362 114.246 114.554 0.091 0.000 2.907 272 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 272 T C 0.144 174.946 174.700 0.170 0.000 1.004 272 T CA -0.851 61.361 62.100 0.186 0.000 1.063 272 T CB 1.679 70.740 68.868 0.322 0.000 0.992 272 T HN 0.052 nan 8.240 nan 0.000 0.483 273 V N 3.059 123.135 119.914 0.270 0.000 2.628 273 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 273 V C 1.047 177.323 176.094 0.304 0.000 1.045 273 V CA -0.966 61.457 62.300 0.204 0.000 0.905 273 V CB 1.892 33.809 31.823 0.157 0.000 0.997 273 V HN 0.935 nan 8.190 nan 0.000 0.436 274 R N 1.290 121.851 120.500 0.101 0.000 2.393 274 R HA 0.246 4.586 4.340 -0.000 0.000 0.244 274 R C 0.300 176.714 176.300 0.191 0.000 0.920 274 R CA 0.153 56.296 56.100 0.072 0.000 1.076 274 R CB 0.886 31.081 30.300 -0.175 0.000 1.119 274 R HN 0.576 nan 8.270 nan 0.000 0.524 275 S N 0.785 116.557 115.700 0.120 0.000 2.756 275 S HA 0.117 4.587 4.470 -0.000 0.000 0.303 275 S C 0.816 175.304 174.600 -0.187 0.000 1.135 275 S CA -0.707 57.500 58.200 0.012 0.000 1.066 275 S CB 0.881 64.079 63.200 -0.003 0.000 1.008 275 S HN 0.273 nan 8.310 nan 0.000 0.482 276 L N 4.205 125.140 121.223 -0.479 0.000 2.351 276 L HA 0.144 4.484 4.340 -0.000 0.000 0.220 276 L C 2.026 178.709 176.870 -0.312 0.000 1.127 276 L CA 2.167 56.558 54.840 -0.748 0.000 0.786 276 L CB -0.873 40.747 42.059 -0.732 0.000 0.914 276 L HN 0.634 nan 8.230 nan 0.000 0.443 277 A N -0.393 122.325 122.820 -0.169 0.000 2.067 277 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 277 A C 1.463 179.013 177.584 -0.056 0.000 1.156 277 A CA 1.191 53.179 52.037 -0.080 0.000 0.683 277 A CB -0.443 18.535 19.000 -0.036 0.000 0.808 277 A HN 0.567 nan 8.150 nan 0.000 0.455 278 D N -0.403 119.957 120.400 -0.067 0.000 2.427 278 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 278 D C 1.277 177.536 176.300 -0.069 0.000 1.157 278 D CA -0.073 53.903 54.000 -0.040 0.000 0.828 278 D CB 0.087 40.880 40.800 -0.010 0.000 0.974 278 D HN 0.473 nan 8.370 nan 0.000 0.498 279 I N 0.916 121.424 120.570 -0.103 0.000 2.202 279 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 279 I C 2.586 178.608 176.117 -0.160 0.000 1.091 279 I CA 1.213 62.454 61.300 -0.098 0.000 1.368 279 I CB -0.288 37.657 38.000 -0.091 0.000 1.058 279 I HN 0.071 nan 8.210 nan 0.000 0.410 280 G N 0.363 108.996 108.800 -0.278 0.000 2.446 280 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 280 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 280 G C 1.574 176.029 174.900 -0.741 0.000 1.168 280 G CA 0.578 45.280 45.100 -0.663 0.000 0.771 280 G HN 0.239 nan 8.290 nan 0.000 0.551 281 E N 0.877 120.838 120.200 -0.398 0.000 2.023 281 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 281 E C 3.025 179.620 176.600 -0.009 0.000 1.003 281 E CA 1.224 57.595 56.400 -0.048 0.000 0.809 281 E CB -0.838 28.903 29.700 0.067 0.000 0.755 281 E HN 0.292 nan 8.360 nan 0.000 0.449 282 A N 1.096 123.896 122.820 -0.033 0.000 1.986 282 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 282 A C 2.460 180.018 177.584 -0.042 0.000 1.171 282 A CA 1.320 53.346 52.037 -0.018 0.000 0.640 282 A CB -0.724 18.268 19.000 -0.013 0.000 0.811 282 A HN 0.227 nan 8.150 nan 0.000 0.451 283 L N -0.815 120.360 121.223 -0.081 0.000 1.994 283 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 283 L C 2.685 179.452 176.870 -0.171 0.000 1.071 283 L CA 1.978 56.718 54.840 -0.166 0.000 0.745 283 L CB -0.444 41.489 42.059 -0.210 0.000 0.892 283 L HN 0.452 nan 8.230 nan 0.000 0.431 284 K N -0.191 120.259 120.400 0.083 0.000 2.113 284 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 284 K C 1.564 178.224 176.600 0.101 0.000 1.047 284 K CA 1.809 58.268 56.287 0.287 0.000 0.928 284 K CB -0.122 32.686 32.500 0.514 0.000 0.716 284 K HN 0.260 nan 8.250 nan 0.000 0.446 285 T N 0.732 115.320 114.554 0.056 0.000 3.320 285 T HA 0.005 4.355 4.350 -0.000 0.000 0.262 285 T C 0.123 174.817 174.700 -0.010 0.000 1.187 285 T CA 0.368 62.485 62.100 0.029 0.000 1.038 285 T CB -0.176 68.706 68.868 0.022 0.000 0.939 285 T HN -0.017 nan 8.240 nan 0.000 0.550 286 V N 0.000 119.884 119.914 -0.050 0.000 2.409 286 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 286 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 286 V CB 0.000 31.770 31.823 -0.087 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556