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 1i33_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 P HA 0.175 nan 4.420 nan 0.000 0.261 2 P C -0.048 177.235 177.300 -0.029 0.000 1.173 2 P CA 0.362 63.438 63.100 -0.041 0.000 0.760 2 P CB 0.292 31.971 31.700 -0.036 0.000 0.783 3 I N 3.523 124.054 120.570 -0.065 0.000 2.517 3 I HA 0.024 4.194 4.170 0.000 0.000 0.285 3 I C 0.886 177.003 176.117 -0.001 0.000 1.106 3 I CA -0.295 60.966 61.300 -0.066 0.000 1.402 3 I CB 0.292 38.165 38.000 -0.212 0.000 1.399 3 I HN 0.082 nan 8.210 nan 0.000 0.535 4 K N 7.388 127.839 120.400 0.084 0.000 2.292 4 K HA 0.305 4.625 4.320 0.000 0.000 0.290 4 K C -0.348 176.315 176.600 0.105 0.000 1.083 4 K CA -0.211 56.134 56.287 0.096 0.000 0.918 4 K CB 0.846 33.406 32.500 0.100 0.000 1.089 4 K HN 0.530 nan 8.250 nan 0.000 0.473 5 V N -0.845 119.105 119.914 0.060 0.000 2.960 5 V HA 0.967 5.087 4.120 0.000 0.000 0.315 5 V C 0.032 176.123 176.094 -0.005 0.000 1.087 5 V CA -0.829 61.479 62.300 0.014 0.000 0.982 5 V CB 2.120 33.940 31.823 -0.005 0.000 1.039 5 V HN 0.647 nan 8.190 nan 0.000 0.437 6 G N 3.212 111.926 108.800 -0.143 0.000 2.591 6 G HA2 0.679 4.639 3.960 0.000 0.000 0.306 6 G HA3 0.679 4.639 3.960 0.000 0.000 0.306 6 G C -1.328 173.508 174.900 -0.107 0.000 1.334 6 G CA -0.722 44.325 45.100 -0.088 0.000 0.981 6 G HN 0.651 nan 8.290 nan 0.000 0.491 7 I N 1.877 122.503 120.570 0.094 0.000 2.339 7 I HA 0.264 4.434 4.170 0.000 0.000 0.290 7 I C -0.444 175.816 176.117 0.238 0.000 0.994 7 I CA -1.371 60.001 61.300 0.120 0.000 1.191 7 I CB 1.293 39.407 38.000 0.191 0.000 1.343 7 I HN 0.427 nan 8.210 nan 0.000 0.458 8 N N 5.029 123.864 118.700 0.225 0.000 2.485 8 N HA 0.559 5.299 4.740 0.000 0.000 0.243 8 N C -0.058 175.625 175.510 0.287 0.000 0.987 8 N CA 0.174 53.428 53.050 0.340 0.000 0.940 8 N CB 0.834 39.581 38.487 0.434 0.000 1.122 8 N HN 0.867 nan 8.380 nan 0.000 0.509 9 G N 2.927 111.891 108.800 0.273 0.000 3.251 9 G HA2 -0.171 3.789 3.960 0.000 0.000 0.680 9 G HA3 -0.171 3.789 3.960 0.000 0.000 0.680 9 G C -0.958 174.083 174.900 0.236 0.000 1.129 9 G CA -0.817 44.430 45.100 0.246 0.000 0.994 9 G HN 0.466 nan 8.290 nan 0.000 0.450 10 F N 3.711 123.651 119.950 -0.016 0.000 2.508 10 F HA 0.571 5.098 4.527 0.000 0.000 0.329 10 F C 1.073 176.839 175.800 -0.056 0.000 1.198 10 F CA 0.174 58.073 58.000 -0.169 0.000 1.268 10 F CB 0.294 38.940 39.000 -0.591 0.000 1.584 10 F HN 0.672 nan 8.300 nan 0.000 0.570 11 G N 1.261 110.041 108.800 -0.034 0.000 2.990 11 G HA2 0.221 4.181 3.960 0.000 0.000 0.208 11 G HA3 0.221 4.181 3.960 0.000 0.000 0.208 11 G C 0.919 175.776 174.900 -0.071 0.000 1.334 11 G CA -0.428 44.678 45.100 0.010 0.000 1.024 11 G HN 0.087 nan 8.290 nan 0.000 0.574 12 R N -0.597 119.911 120.500 0.013 0.000 2.143 12 R HA -0.141 4.199 4.340 0.000 0.000 0.239 12 R C 2.531 178.832 176.300 0.001 0.000 1.126 12 R CA 1.383 57.499 56.100 0.026 0.000 0.927 12 R CB -1.085 29.265 30.300 0.082 0.000 0.860 12 R HN 0.502 nan 8.270 nan 0.000 0.433 13 I N -0.233 120.357 120.570 0.034 0.000 2.127 13 I HA -0.196 3.974 4.170 0.000 0.000 0.241 13 I C 2.464 178.565 176.117 -0.027 0.000 1.075 13 I CA 1.762 63.092 61.300 0.051 0.000 1.334 13 I CB -2.110 35.948 38.000 0.096 0.000 1.040 13 I HN 0.258 nan 8.210 nan 0.000 0.405 14 G N 1.323 110.080 108.800 -0.073 0.000 2.672 14 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 14 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 14 G C 1.865 176.540 174.900 -0.375 0.000 1.238 14 G CA 1.053 46.056 45.100 -0.162 0.000 0.791 14 G HN 0.341 nan 8.290 nan 0.000 0.606 15 R N -0.593 119.487 120.500 -0.701 0.000 2.094 15 R HA -0.072 4.268 4.340 0.000 0.000 0.239 15 R C 2.853 179.043 176.300 -0.183 0.000 1.137 15 R CA 1.677 57.367 56.100 -0.682 0.000 0.943 15 R CB -0.511 29.452 30.300 -0.562 0.000 0.850 15 R HN 0.316 nan 8.270 nan 0.000 0.433 16 M N 0.373 119.911 119.600 -0.103 0.000 2.089 16 M HA -0.198 4.282 4.480 0.000 0.000 0.257 16 M C 2.465 178.673 176.300 -0.154 0.000 1.071 16 M CA 1.634 56.903 55.300 -0.051 0.000 1.096 16 M CB -0.846 31.764 32.600 0.017 0.000 1.330 16 M HN 0.042 nan 8.290 nan 0.000 0.403 17 V N 0.099 119.935 119.914 -0.129 0.000 2.255 17 V HA -0.295 3.825 4.120 0.000 0.000 0.247 17 V C 2.219 178.231 176.094 -0.138 0.000 1.051 17 V CA 2.181 64.381 62.300 -0.166 0.000 1.018 17 V CB -0.915 30.851 31.823 -0.097 0.000 0.641 17 V HN 0.317 nan 8.190 nan 0.000 0.445 18 F N 1.024 120.874 119.950 -0.166 0.000 2.095 18 F HA -0.258 4.269 4.527 0.000 0.000 0.298 18 F C 2.582 178.292 175.800 -0.149 0.000 1.104 18 F CA 2.137 60.075 58.000 -0.102 0.000 1.232 18 F CB -0.523 38.508 39.000 0.051 0.000 0.987 18 F HN 0.202 nan 8.300 nan 0.000 0.475 19 Q N 0.069 119.782 119.800 -0.146 0.000 2.135 19 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 19 Q C 2.439 178.258 176.000 -0.303 0.000 0.981 19 Q CA 1.506 57.218 55.803 -0.153 0.000 0.856 19 Q CB -0.622 28.206 28.738 0.151 0.000 0.902 19 Q HN 0.554 nan 8.270 nan 0.000 0.425 20 A N 0.926 123.467 122.820 -0.465 0.000 1.972 20 A HA -0.162 4.158 4.320 0.000 0.000 0.219 20 A C 2.019 179.248 177.584 -0.591 0.000 1.169 20 A CA 1.038 52.610 52.037 -0.775 0.000 0.635 20 A CB -0.542 17.818 19.000 -1.067 0.000 0.810 20 A HN 0.299 nan 8.150 nan 0.000 0.446 21 I N -0.611 119.657 120.570 -0.504 0.000 2.202 21 I HA -0.307 3.863 4.170 0.000 0.000 0.242 21 I C 2.481 178.329 176.117 -0.448 0.000 1.091 21 I CA 1.227 62.263 61.300 -0.439 0.000 1.368 21 I CB -0.528 37.224 38.000 -0.414 0.000 1.058 21 I HN 0.390 nan 8.210 nan 0.000 0.410 22 C N 0.391 119.308 119.300 -0.639 0.000 2.432 22 C HA -0.193 4.267 4.460 0.000 0.000 0.277 22 C C 2.563 177.378 174.990 -0.293 0.000 1.249 22 C CA 0.986 59.599 59.018 -0.675 0.000 1.725 22 C CB -1.109 25.786 27.740 -1.409 0.000 2.028 22 C HN 0.556 nan 8.230 nan 0.000 0.477 23 D N 0.408 120.747 120.400 -0.101 0.000 2.116 23 D HA -0.185 4.455 4.640 0.000 0.000 0.193 23 D C 2.160 178.497 176.300 0.062 0.000 0.998 23 D CA 1.431 55.518 54.000 0.145 0.000 0.836 23 D CB -0.248 40.693 40.800 0.234 0.000 0.951 23 D HN 0.557 nan 8.370 nan 0.000 0.449 24 Q N -0.947 118.827 119.800 -0.043 0.000 2.488 24 Q HA 0.094 4.434 4.340 0.000 0.000 0.211 24 Q C 1.052 177.020 176.000 -0.053 0.000 0.967 24 Q CA 0.590 56.374 55.803 -0.031 0.000 0.926 24 Q CB 0.216 28.904 28.738 -0.083 0.000 0.992 24 Q HN 0.451 nan 8.270 nan 0.000 0.506 25 G N 0.815 109.567 108.800 -0.080 0.000 2.246 25 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 25 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 25 G C 0.200 175.033 174.900 -0.113 0.000 1.055 25 G CA -0.004 45.047 45.100 -0.082 0.000 0.851 25 G HN 0.242 nan 8.290 nan 0.000 0.500 26 L N -0.575 120.551 121.223 -0.162 0.000 2.590 26 L HA 0.475 4.815 4.340 0.000 0.000 0.227 26 L C 1.543 178.289 176.870 -0.206 0.000 1.099 26 L CA -0.463 54.278 54.840 -0.166 0.000 0.872 26 L CB -0.049 41.906 42.059 -0.173 0.000 1.088 26 L HN 0.464 nan 8.230 nan 0.000 0.479 27 I N 0.762 121.180 120.570 -0.254 0.000 2.826 27 I HA 0.276 4.446 4.170 0.000 0.000 0.295 27 I C 1.527 177.454 176.117 -0.317 0.000 1.213 27 I CA 1.192 62.310 61.300 -0.304 0.000 1.436 27 I CB 0.068 37.881 38.000 -0.312 0.000 1.348 27 I HN 0.432 nan 8.210 nan 0.000 0.570 28 G N 3.900 112.386 108.800 -0.524 0.000 2.990 28 G HA2 -0.436 3.524 3.960 0.000 0.000 0.225 28 G HA3 -0.436 3.524 3.960 0.000 0.000 0.225 28 G C 0.958 175.731 174.900 -0.212 0.000 1.304 28 G CA 1.223 46.051 45.100 -0.452 0.000 0.816 28 G HN 0.934 nan 8.290 nan 0.000 0.528 29 T N -1.593 112.868 114.554 -0.156 0.000 2.612 29 T HA 0.173 4.523 4.350 0.000 0.000 0.251 29 T C 1.849 176.487 174.700 -0.103 0.000 1.090 29 T CA 1.825 63.864 62.100 -0.101 0.000 1.198 29 T CB -0.313 68.507 68.868 -0.080 0.000 0.878 29 T HN 0.350 nan 8.240 nan 0.000 0.401 30 E N 1.084 121.216 120.200 -0.114 0.000 2.051 30 E HA 0.204 4.554 4.350 0.000 0.000 0.189 30 E C 0.772 177.295 176.600 -0.128 0.000 0.979 30 E CA 0.604 56.937 56.400 -0.111 0.000 0.803 30 E CB 0.031 29.664 29.700 -0.112 0.000 0.761 30 E HN 0.596 nan 8.360 nan 0.000 0.451 31 I N 1.557 122.034 120.570 -0.156 0.000 2.433 31 I HA 0.153 4.324 4.170 0.000 0.000 0.292 31 I C -0.313 175.704 176.117 -0.167 0.000 1.001 31 I CA -0.700 60.510 61.300 -0.149 0.000 1.119 31 I CB 1.827 39.733 38.000 -0.155 0.000 1.289 31 I HN -0.220 nan 8.210 nan 0.000 0.438 32 D N 6.811 127.154 120.400 -0.095 0.000 2.473 32 D HA 0.192 4.832 4.640 0.000 0.000 0.226 32 D C -0.653 175.715 176.300 0.114 0.000 1.089 32 D CA -0.371 53.601 54.000 -0.047 0.000 0.883 32 D CB 1.340 42.167 40.800 0.044 0.000 1.029 32 D HN 0.106 nan 8.370 nan 0.000 0.517 33 V N 5.150 125.186 119.914 0.203 0.000 2.381 33 V HA -0.009 4.111 4.120 0.000 0.000 0.257 33 V C 1.818 178.079 176.094 0.278 0.000 1.057 33 V CA -0.289 62.161 62.300 0.250 0.000 1.013 33 V CB 0.874 32.912 31.823 0.359 0.000 1.069 33 V HN 0.408 nan 8.190 nan 0.000 0.484 34 V N 4.093 124.115 119.914 0.179 0.000 2.358 34 V HA 0.120 4.240 4.120 0.000 0.000 0.246 34 V C 1.016 177.150 176.094 0.066 0.000 1.047 34 V CA 1.844 64.221 62.300 0.128 0.000 1.035 34 V CB -0.415 31.489 31.823 0.135 0.000 0.658 34 V HN 0.991 nan 8.190 nan 0.000 0.452 35 A N -0.997 121.871 122.820 0.079 0.000 2.567 35 A HA 0.652 4.972 4.320 0.000 0.000 0.291 35 A C -1.155 176.432 177.584 0.005 0.000 1.048 35 A CA 0.114 52.155 52.037 0.008 0.000 0.661 35 A CB 1.415 20.435 19.000 0.034 0.000 1.288 35 A HN 0.725 nan 8.150 nan 0.000 0.424 36 V N -1.563 118.267 119.914 -0.140 0.000 2.864 36 V HA 0.953 5.073 4.120 0.000 0.000 0.314 36 V C -0.717 175.333 176.094 -0.073 0.000 1.073 36 V CA -0.822 61.372 62.300 -0.176 0.000 0.956 36 V CB 1.549 32.937 31.823 -0.725 0.000 1.023 36 V HN 1.161 nan 8.190 nan 0.000 0.435 37 V N 2.855 122.799 119.914 0.050 0.000 2.531 37 V HA 0.707 4.827 4.120 0.000 0.000 0.301 37 V C -0.612 175.574 176.094 0.154 0.000 1.034 37 V CA -0.117 62.234 62.300 0.085 0.000 0.865 37 V CB 1.239 33.123 31.823 0.102 0.000 0.995 37 V HN 1.151 nan 8.190 nan 0.000 0.424 38 D N 2.760 123.267 120.400 0.177 0.000 2.677 38 D HA 0.349 4.989 4.640 0.000 0.000 0.298 38 D C 0.475 176.901 176.300 0.209 0.000 1.250 38 D CA -0.569 53.582 54.000 0.252 0.000 0.888 38 D CB 2.266 43.316 40.800 0.416 0.000 1.397 38 D HN 0.283 nan 8.370 nan 0.000 0.461 39 M N 0.069 119.792 119.600 0.206 0.000 2.549 39 M HA 0.019 4.499 4.480 0.000 0.000 0.260 39 M C 0.895 177.266 176.300 0.119 0.000 1.076 39 M CA 0.841 56.225 55.300 0.141 0.000 1.090 39 M CB -0.729 31.947 32.600 0.128 0.000 1.418 39 M HN 0.113 nan 8.290 nan 0.000 0.486 40 S N 0.013 115.812 115.700 0.167 0.000 2.542 40 S HA 0.450 4.920 4.470 0.000 0.000 0.293 40 S C 0.533 175.182 174.600 0.081 0.000 1.089 40 S CA -0.592 57.653 58.200 0.074 0.000 0.961 40 S CB 1.556 64.758 63.200 0.005 0.000 1.062 40 S HN 0.385 nan 8.310 nan 0.000 0.483 41 T N 0.336 114.883 114.554 -0.012 0.000 3.252 41 T HA 0.290 4.640 4.350 0.000 0.000 0.286 41 T C 0.070 174.712 174.700 -0.097 0.000 1.013 41 T CA -0.477 61.630 62.100 0.012 0.000 0.914 41 T CB -0.436 68.444 68.868 0.020 0.000 1.131 41 T HN 0.432 nan 8.240 nan 0.000 0.529 42 N N 1.903 120.448 118.700 -0.258 0.000 2.466 42 N HA 0.307 5.047 4.740 0.000 0.000 0.263 42 N C 1.406 176.736 175.510 -0.300 0.000 1.178 42 N CA 0.231 53.141 53.050 -0.232 0.000 0.983 42 N CB 0.862 39.229 38.487 -0.199 0.000 1.331 42 N HN 0.480 nan 8.380 nan 0.000 0.500 43 A N 3.859 126.629 122.820 -0.083 0.000 1.978 43 A HA -0.147 4.173 4.320 0.000 0.000 0.220 43 A C 1.890 179.532 177.584 0.097 0.000 1.170 43 A CA 1.192 53.265 52.037 0.060 0.000 0.636 43 A CB -0.181 18.864 19.000 0.075 0.000 0.810 43 A HN 0.751 nan 8.150 nan 0.000 0.448 44 E N -1.557 118.683 120.200 0.067 0.000 2.077 44 E HA -0.217 4.133 4.350 0.000 0.000 0.193 44 E C 1.909 178.634 176.600 0.210 0.000 0.989 44 E CA 1.489 57.965 56.400 0.126 0.000 0.800 44 E CB -0.344 29.409 29.700 0.089 0.000 0.746 44 E HN 0.780 nan 8.360 nan 0.000 0.452 45 Y N 0.742 121.042 120.300 0.000 0.000 2.181 45 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 45 Y C 1.919 177.979 175.900 0.267 0.000 1.146 45 Y CA 1.151 59.296 58.100 0.075 0.000 1.164 45 Y CB -0.329 38.081 38.460 -0.083 0.000 0.982 45 Y HN -0.070 nan 8.280 nan 0.000 0.515 46 F N -0.164 119.867 119.950 0.136 0.000 2.134 46 F HA -0.106 4.422 4.527 0.000 0.000 0.299 46 F C 2.647 178.530 175.800 0.139 0.000 1.097 46 F CA 0.887 58.959 58.000 0.121 0.000 1.264 46 F CB -1.552 37.560 39.000 0.186 0.000 1.001 46 F HN 0.121 nan 8.300 nan 0.000 0.479 47 A N -0.470 122.558 122.820 0.346 0.000 1.883 47 A HA -0.285 4.035 4.320 0.000 0.000 0.217 47 A C 2.174 179.892 177.584 0.224 0.000 1.186 47 A CA 1.802 53.998 52.037 0.264 0.000 0.624 47 A CB -1.636 17.497 19.000 0.223 0.000 0.822 47 A HN 0.466 nan 8.150 nan 0.000 0.444 48 Y N 0.605 120.984 120.300 0.132 0.000 2.097 48 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 48 Y C 2.453 178.421 175.900 0.112 0.000 1.152 48 Y CA 2.399 60.592 58.100 0.154 0.000 1.136 48 Y CB -0.671 37.899 38.460 0.183 0.000 0.975 48 Y HN 0.447 nan 8.280 nan 0.000 0.498 49 Q N -0.530 119.201 119.800 -0.115 0.000 2.181 49 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 49 Q C 2.213 178.148 176.000 -0.109 0.000 0.980 49 Q CA 1.985 57.656 55.803 -0.220 0.000 0.862 49 Q CB -0.183 28.485 28.738 -0.117 0.000 0.905 49 Q HN 0.603 nan 8.270 nan 0.000 0.429 50 M N -0.524 119.084 119.600 0.012 0.000 2.476 50 M HA -0.047 4.433 4.480 0.000 0.000 0.262 50 M C 1.571 177.845 176.300 -0.042 0.000 1.111 50 M CA 0.905 56.249 55.300 0.074 0.000 1.127 50 M CB 0.253 33.005 32.600 0.253 0.000 1.376 50 M HN -0.038 nan 8.290 nan 0.000 0.465 51 K N -0.540 119.745 120.400 -0.191 0.000 2.365 51 K HA 0.029 4.349 4.320 0.000 0.000 0.197 51 K C -0.216 175.932 176.600 -0.753 0.000 1.042 51 K CA 0.628 56.646 56.287 -0.448 0.000 0.987 51 K CB 0.339 32.535 32.500 -0.507 0.000 0.779 51 K HN 0.313 nan 8.250 nan 0.000 0.484 52 H N 0.134 119.094 119.070 -0.182 0.000 3.013 52 H HA 0.194 4.750 4.556 0.000 0.000 0.326 52 H C -1.431 173.799 175.328 -0.164 0.000 0.973 52 H CA -0.727 55.208 56.048 -0.188 0.000 1.369 52 H CB 1.383 30.977 29.762 -0.279 0.000 1.598 52 H HN -0.024 nan 8.280 nan 0.000 0.518 53 D N 2.427 122.831 120.400 0.006 0.000 2.505 53 D HA 0.142 4.782 4.640 0.000 0.000 0.250 53 D C 0.898 177.190 176.300 -0.014 0.000 1.164 53 D CA -0.391 53.614 54.000 0.009 0.000 0.870 53 D CB 1.667 42.504 40.800 0.062 0.000 1.160 53 D HN 0.389 nan 8.370 nan 0.000 0.549 54 T N 2.061 116.605 114.554 -0.018 0.000 2.620 54 T HA -0.145 4.205 4.350 0.000 0.000 0.267 54 T C 1.849 176.487 174.700 -0.103 0.000 1.044 54 T CA 1.451 63.529 62.100 -0.036 0.000 1.161 54 T CB 0.077 68.937 68.868 -0.013 0.000 0.862 54 T HN 0.335 nan 8.240 nan 0.000 0.438 55 V N 0.373 120.169 119.914 -0.197 0.000 2.535 55 V HA -0.026 4.094 4.120 0.000 0.000 0.246 55 V C 1.884 177.696 176.094 -0.471 0.000 1.045 55 V CA 1.180 63.255 62.300 -0.374 0.000 1.058 55 V CB -0.417 31.074 31.823 -0.553 0.000 0.689 55 V HN 0.574 nan 8.190 nan 0.000 0.461 56 H N -0.162 118.848 119.070 -0.100 0.000 2.549 56 H HA 0.423 4.979 4.556 0.000 0.000 0.279 56 H C 1.392 176.608 175.328 -0.186 0.000 1.018 56 H CA 0.612 56.535 56.048 -0.208 0.000 1.175 56 H CB 0.128 29.753 29.762 -0.230 0.000 1.485 56 H HN 0.446 nan 8.280 nan 0.000 0.543 57 G N 1.724 110.494 108.800 -0.049 0.000 2.641 57 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 57 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 57 G C -0.090 174.777 174.900 -0.055 0.000 1.315 57 G CA -0.328 44.742 45.100 -0.052 0.000 0.907 57 G HN 0.399 nan 8.290 nan 0.000 0.572 58 R N 1.676 122.131 120.500 -0.075 0.000 2.539 58 R HA 0.520 4.860 4.340 0.000 0.000 0.275 58 R C -1.347 174.846 176.300 -0.179 0.000 1.077 58 R CA -0.432 55.593 56.100 -0.126 0.000 1.097 58 R CB 0.539 30.778 30.300 -0.102 0.000 1.018 58 R HN 0.585 nan 8.270 nan 0.000 0.483 59 P HA 0.124 nan 4.420 nan 0.000 0.276 59 P C -0.827 176.172 177.300 -0.502 0.000 1.244 59 P CA -0.350 62.433 63.100 -0.528 0.000 0.801 59 P CB 0.866 31.960 31.700 -1.010 0.000 1.006 60 K N 0.707 120.839 120.400 -0.445 0.000 2.476 60 K HA 0.117 4.437 4.320 0.000 0.000 0.196 60 K C 0.427 176.971 176.600 -0.093 0.000 1.025 60 K CA 0.297 56.478 56.287 -0.175 0.000 1.138 60 K CB -0.760 31.734 32.500 -0.009 0.000 0.860 60 K HN 0.580 nan 8.250 nan 0.000 0.515 61 Y N -1.858 118.449 120.300 0.012 0.000 2.698 61 Y HA 0.561 5.111 4.550 -0.000 0.000 0.332 61 Y C 0.179 176.093 175.900 0.024 0.000 1.119 61 Y CA -1.743 56.365 58.100 0.013 0.000 1.109 61 Y CB 0.153 38.614 38.460 0.002 0.000 1.308 61 Y HN -0.119 nan 8.280 nan 0.000 0.499 62 T N -0.519 114.200 114.554 0.275 0.000 2.902 62 T HA 0.752 5.102 4.350 0.000 0.000 0.283 62 T C -0.993 173.871 174.700 0.274 0.000 1.009 62 T CA -0.716 61.497 62.100 0.188 0.000 1.051 62 T CB 1.383 70.324 68.868 0.123 0.000 0.999 62 T HN 0.647 nan 8.240 nan 0.000 0.474 63 V N 2.268 122.311 119.914 0.215 0.000 2.531 63 V HA 0.650 4.770 4.120 0.000 0.000 0.301 63 V C -0.290 175.902 176.094 0.164 0.000 1.034 63 V CA -0.737 61.702 62.300 0.233 0.000 0.865 63 V CB 1.425 33.416 31.823 0.278 0.000 0.995 63 V HN 1.087 nan 8.190 nan 0.000 0.424 64 E N 3.024 123.315 120.200 0.150 0.000 2.340 64 E HA 0.794 5.144 4.350 0.000 0.000 0.273 64 E C -1.092 175.575 176.600 0.111 0.000 0.891 64 E CA -0.779 55.693 56.400 0.120 0.000 0.757 64 E CB 2.456 32.214 29.700 0.096 0.000 1.231 64 E HN 0.831 nan 8.360 nan 0.000 0.439 65 A N 2.654 125.535 122.820 0.102 0.000 2.305 65 A HA 0.678 4.998 4.320 0.000 0.000 0.322 65 A C -0.360 177.260 177.584 0.060 0.000 1.187 65 A CA -0.382 51.707 52.037 0.086 0.000 0.825 65 A CB 0.847 19.904 19.000 0.094 0.000 1.164 65 A HN 0.524 nan 8.150 nan 0.000 0.498 66 V N -0.443 119.497 119.914 0.044 0.000 3.156 66 V HA 0.712 4.832 4.120 0.000 0.000 0.310 66 V C -0.789 175.316 176.094 0.018 0.000 1.234 66 V CA -1.244 61.073 62.300 0.030 0.000 1.065 66 V CB 1.727 33.566 31.823 0.025 0.000 1.088 66 V HN 0.800 nan 8.190 nan 0.000 0.451 67 K N 0.840 121.247 120.400 0.012 0.000 2.182 67 K HA 0.468 4.788 4.320 0.000 0.000 0.262 67 K C 1.096 177.696 176.600 -0.000 0.000 0.957 67 K CA 0.126 56.416 56.287 0.005 0.000 0.842 67 K CB 1.870 34.373 32.500 0.004 0.000 1.099 67 K HN 0.895 nan 8.250 nan 0.000 0.438 68 S N 0.633 116.330 115.700 -0.005 0.000 2.399 68 S HA -0.075 4.395 4.470 0.000 0.000 0.231 68 S C 0.585 175.181 174.600 -0.006 0.000 1.022 68 S CA 0.486 58.681 58.200 -0.009 0.000 0.983 68 S CB 0.032 63.224 63.200 -0.013 0.000 0.803 68 S HN 0.423 nan 8.310 nan 0.000 0.480 69 S N 1.503 117.200 115.700 -0.005 0.000 2.546 69 S HA 0.448 4.918 4.470 0.000 0.000 0.272 69 S C -2.502 172.097 174.600 -0.002 0.000 1.140 69 S CA -1.151 57.047 58.200 -0.003 0.000 0.920 69 S CB 2.301 65.498 63.200 -0.005 0.000 1.083 69 S HN 0.062 nan 8.310 nan 0.000 0.476 70 P HA -0.112 nan 4.420 nan 0.000 0.224 70 P C 0.857 178.156 177.300 -0.001 0.000 1.142 70 P CA 1.074 64.174 63.100 0.001 0.000 0.778 70 P CB -0.080 31.622 31.700 0.002 0.000 0.764 71 S N -0.003 115.695 115.700 -0.002 0.000 2.395 71 S HA -0.015 4.455 4.470 0.000 0.000 0.225 71 S C 1.324 175.921 174.600 -0.005 0.000 1.027 71 S CA 0.398 58.596 58.200 -0.004 0.000 0.965 71 S CB -1.284 61.913 63.200 -0.005 0.000 0.812 71 S HN 0.201 nan 8.310 nan 0.000 0.482 72 V N 2.853 122.763 119.914 -0.005 0.000 2.788 72 V HA 0.102 4.222 4.120 0.000 0.000 0.307 72 V C 1.653 177.743 176.094 -0.007 0.000 1.069 72 V CA -0.203 62.093 62.300 -0.007 0.000 1.173 72 V CB 0.472 32.290 31.823 -0.008 0.000 0.925 72 V HN 0.387 nan 8.190 nan 0.000 0.492 73 E N 3.742 123.937 120.200 -0.010 0.000 2.046 73 E HA -0.056 4.294 4.350 0.000 0.000 0.190 73 E C 0.925 177.519 176.600 -0.010 0.000 0.982 73 E CA 1.566 57.959 56.400 -0.010 0.000 0.800 73 E CB -0.711 28.981 29.700 -0.014 0.000 0.756 73 E HN 1.051 nan 8.360 nan 0.000 0.449 74 T N -1.467 113.079 114.554 -0.013 0.000 2.841 74 T HA 0.749 5.099 4.350 0.000 0.000 0.283 74 T C 0.023 174.717 174.700 -0.010 0.000 1.000 74 T CA -0.433 61.659 62.100 -0.013 0.000 0.977 74 T CB 1.978 70.831 68.868 -0.025 0.000 0.979 74 T HN 0.382 nan 8.240 nan 0.000 0.446 75 A N 2.748 125.568 122.820 -0.000 0.000 2.613 75 A HA 0.327 4.647 4.320 0.000 0.000 0.230 75 A C 1.031 178.615 177.584 -0.001 0.000 1.051 75 A CA 0.498 52.539 52.037 0.007 0.000 0.754 75 A CB -0.175 18.839 19.000 0.023 0.000 0.979 75 A HN 1.053 nan 8.150 nan 0.000 0.510 76 D N -0.234 120.167 120.400 0.002 0.000 2.530 76 D HA 0.223 4.863 4.640 0.000 0.000 0.253 76 D C -0.610 175.690 176.300 0.000 0.000 1.338 76 D CA 0.058 54.058 54.000 -0.000 0.000 0.806 76 D CB -0.470 40.325 40.800 -0.008 0.000 1.160 76 D HN 0.225 nan 8.370 nan 0.000 0.514 77 V N 1.092 121.008 119.914 0.004 0.000 2.709 77 V HA 0.418 4.538 4.120 0.000 0.000 0.308 77 V C -0.928 175.170 176.094 0.007 0.000 1.062 77 V CA -0.858 61.436 62.300 -0.010 0.000 0.901 77 V CB 2.315 34.128 31.823 -0.018 0.000 1.003 77 V HN 0.023 nan 8.190 nan 0.000 0.425 78 L N 4.873 126.087 121.223 -0.016 0.000 2.295 78 L HA 0.660 5.000 4.340 0.000 0.000 0.285 78 L C -0.348 176.542 176.870 0.033 0.000 1.035 78 L CA -0.021 54.830 54.840 0.019 0.000 0.806 78 L CB 1.877 43.911 42.059 -0.041 0.000 1.214 78 L HN 0.469 nan 8.230 nan 0.000 0.426 79 V N 5.162 125.125 119.914 0.082 0.000 2.376 79 V HA 0.490 4.610 4.120 0.000 0.000 0.287 79 V C -0.490 175.692 176.094 0.146 0.000 1.015 79 V CA -0.703 61.650 62.300 0.089 0.000 0.834 79 V CB 1.748 33.610 31.823 0.066 0.000 1.001 79 V HN 0.406 nan 8.190 nan 0.000 0.428 80 V N 4.789 124.811 119.914 0.180 0.000 2.409 80 V HA 0.471 4.591 4.120 0.000 0.000 0.291 80 V C 0.516 176.687 176.094 0.128 0.000 1.020 80 V CA -0.782 61.622 62.300 0.174 0.000 0.848 80 V CB 1.591 33.510 31.823 0.160 0.000 0.990 80 V HN 0.964 nan 8.190 nan 0.000 0.430 81 N N 4.248 123.017 118.700 0.115 0.000 2.708 81 N HA -0.241 4.499 4.740 0.000 0.000 0.251 81 N C 1.270 176.835 175.510 0.092 0.000 1.017 81 N CA 1.551 54.654 53.050 0.089 0.000 0.742 81 N CB -0.913 37.603 38.487 0.048 0.000 0.943 81 N HN 1.469 nan 8.380 nan 0.000 0.539 82 G N -1.378 107.482 108.800 0.100 0.000 2.267 82 G HA2 -0.385 3.575 3.960 0.000 0.000 0.257 82 G HA3 -0.385 3.575 3.960 0.000 0.000 0.257 82 G C -0.020 174.953 174.900 0.121 0.000 0.998 82 G CA 0.808 45.964 45.100 0.092 0.000 0.620 82 G HN 0.844 nan 8.290 nan 0.000 0.529 83 H N 1.733 120.827 119.070 0.039 0.000 2.722 83 H HA 0.653 5.209 4.556 0.000 0.000 0.328 83 H C 0.848 176.210 175.328 0.057 0.000 1.067 83 H CA -0.188 55.886 56.048 0.043 0.000 1.447 83 H CB 0.388 30.174 29.762 0.041 0.000 1.469 83 H HN 0.357 nan 8.280 nan 0.000 0.544 84 R N 4.630 124.872 120.500 -0.429 0.000 2.297 84 R HA 0.336 4.676 4.340 0.000 0.000 0.308 84 R C -0.744 175.317 176.300 -0.398 0.000 1.029 84 R CA -0.764 55.158 56.100 -0.296 0.000 0.929 84 R CB 0.801 30.988 30.300 -0.188 0.000 1.046 84 R HN 0.485 nan 8.270 nan 0.000 0.461 85 I N 2.916 123.374 120.570 -0.187 0.000 2.436 85 I HA 0.211 4.382 4.170 0.000 0.000 0.289 85 I C 0.060 176.098 176.117 -0.132 0.000 1.010 85 I CA -0.567 60.640 61.300 -0.154 0.000 1.098 85 I CB 1.571 39.476 38.000 -0.158 0.000 1.266 85 I HN 0.164 nan 8.210 nan 0.000 0.434 86 K N 3.824 124.161 120.400 -0.105 0.000 2.270 86 K HA 0.361 4.681 4.320 0.000 0.000 0.276 86 K C -0.968 175.573 176.600 -0.098 0.000 1.023 86 K CA -0.285 55.955 56.287 -0.078 0.000 0.955 86 K CB 1.161 33.632 32.500 -0.049 0.000 0.975 86 K HN 0.589 nan 8.250 nan 0.000 0.471 87 C N 3.763 123.025 119.300 -0.064 0.000 2.206 87 C HA 0.286 4.746 4.460 0.000 0.000 0.324 87 C C 0.341 175.322 174.990 -0.016 0.000 1.120 87 C CA -0.983 58.012 59.018 -0.039 0.000 1.546 87 C CB -0.342 27.426 27.740 0.047 0.000 2.023 87 C HN 0.376 nan 8.230 nan 0.000 0.448 88 V N 3.552 123.445 119.914 -0.035 0.000 2.567 88 V HA 0.300 4.420 4.120 0.000 0.000 0.289 88 V C 0.302 176.387 176.094 -0.016 0.000 1.049 88 V CA -0.571 61.701 62.300 -0.048 0.000 0.969 88 V CB 1.459 33.215 31.823 -0.111 0.000 0.995 88 V HN 0.728 nan 8.190 nan 0.000 0.471 89 K N 3.605 123.992 120.400 -0.021 0.000 2.368 89 K HA 0.490 4.810 4.320 0.000 0.000 0.282 89 K C 0.211 176.808 176.600 -0.005 0.000 1.035 89 K CA 0.312 56.601 56.287 0.003 0.000 0.973 89 K CB 0.666 33.161 32.500 -0.007 0.000 0.957 89 K HN 0.875 nan 8.250 nan 0.000 0.474 90 A N 3.872 126.716 122.820 0.041 0.000 2.409 90 A HA 0.247 4.567 4.320 0.000 0.000 0.246 90 A C -0.520 177.083 177.584 0.032 0.000 1.099 90 A CA 0.031 52.103 52.037 0.058 0.000 0.789 90 A CB 0.231 19.300 19.000 0.117 0.000 1.053 90 A HN 0.736 nan 8.150 nan 0.000 0.503 91 Q N -0.826 119.000 119.800 0.044 0.000 2.456 91 Q HA 0.334 4.674 4.340 0.000 0.000 0.284 91 Q C 0.586 176.633 176.000 0.079 0.000 1.061 91 Q CA -0.803 55.015 55.803 0.025 0.000 0.799 91 Q CB 1.723 30.438 28.738 -0.039 0.000 1.445 91 Q HN 0.833 nan 8.270 nan 0.000 0.411 92 R N 0.492 121.034 120.500 0.070 0.000 2.070 92 R HA -0.071 4.269 4.340 0.000 0.000 0.233 92 R C 0.523 176.900 176.300 0.130 0.000 1.137 92 R CA 1.182 57.354 56.100 0.119 0.000 0.945 92 R CB -0.012 30.334 30.300 0.077 0.000 0.845 92 R HN 0.468 nan 8.270 nan 0.000 0.430 93 N N 0.562 119.271 118.700 0.015 0.000 2.444 93 N HA 0.128 4.868 4.740 0.000 0.000 0.262 93 N C -2.193 173.195 175.510 -0.205 0.000 0.974 93 N CA -2.163 50.840 53.050 -0.079 0.000 0.933 93 N CB 1.755 40.213 38.487 -0.050 0.000 1.137 93 N HN -0.277 nan 8.380 nan 0.000 0.498 94 P HA -0.213 nan 4.420 nan 0.000 0.218 94 P C 0.617 177.771 177.300 -0.243 0.000 1.150 94 P CA 1.550 64.326 63.100 -0.539 0.000 0.841 94 P CB 0.176 31.151 31.700 -1.208 0.000 0.784 95 A N -0.659 122.047 122.820 -0.190 0.000 2.125 95 A HA -0.175 4.145 4.320 0.000 0.000 0.219 95 A C 1.687 179.223 177.584 -0.080 0.000 1.156 95 A CA 1.570 53.556 52.037 -0.085 0.000 0.671 95 A CB -0.990 17.969 19.000 -0.069 0.000 0.794 95 A HN 0.129 nan 8.150 nan 0.000 0.459 96 D N -0.307 120.029 120.400 -0.108 0.000 2.328 96 D HA 0.143 4.783 4.640 0.000 0.000 0.226 96 D C 0.156 176.358 176.300 -0.164 0.000 1.066 96 D CA 0.169 54.106 54.000 -0.104 0.000 0.861 96 D CB 0.039 40.791 40.800 -0.080 0.000 0.912 96 D HN 0.390 nan 8.370 nan 0.000 0.521 97 L N 2.451 123.527 121.223 -0.244 0.000 2.349 97 L HA 0.163 4.503 4.340 0.000 0.000 0.275 97 L C -1.360 175.222 176.870 -0.479 0.000 1.115 97 L CA -1.428 53.114 54.840 -0.496 0.000 0.820 97 L CB 0.975 42.517 42.059 -0.861 0.000 1.135 97 L HN -0.242 nan 8.230 nan 0.000 0.445 98 P HA -0.083 nan 4.420 nan 0.000 0.269 98 P C 0.853 178.067 177.300 -0.142 0.000 1.461 98 P CA 0.212 63.169 63.100 -0.238 0.000 0.809 98 P CB -0.099 31.486 31.700 -0.191 0.000 1.503 99 W N 1.053 122.360 121.300 0.012 0.000 2.290 99 W HA -0.207 4.453 4.660 0.000 0.000 0.318 99 W C 2.587 179.105 176.519 -0.001 0.000 1.248 99 W CA 1.079 58.429 57.345 0.008 0.000 1.263 99 W CB -1.430 28.039 29.460 0.015 0.000 1.147 99 W HN 0.111 nan 8.180 nan 0.000 0.494 100 G N 0.427 109.361 108.800 0.223 0.000 2.421 100 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 100 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 100 G C 1.374 176.323 174.900 0.082 0.000 1.171 100 G CA 1.359 46.532 45.100 0.123 0.000 0.775 100 G HN 0.312 nan 8.290 nan 0.000 0.543 101 K N 0.185 120.615 120.400 0.051 0.000 2.097 101 K HA 0.046 4.366 4.320 0.000 0.000 0.206 101 K C 2.294 178.918 176.600 0.040 0.000 1.049 101 K CA 0.991 57.294 56.287 0.026 0.000 0.933 101 K CB -0.313 32.183 32.500 -0.006 0.000 0.717 101 K HN 0.350 nan 8.250 nan 0.000 0.442 102 L N -0.023 121.240 121.223 0.066 0.000 2.395 102 L HA 0.103 4.443 4.340 0.000 0.000 0.218 102 L C 1.158 178.093 176.870 0.108 0.000 1.130 102 L CA 0.700 55.592 54.840 0.086 0.000 0.826 102 L CB -0.020 42.114 42.059 0.125 0.000 0.941 102 L HN 0.651 nan 8.230 nan 0.000 0.451 103 G N 0.159 109.029 108.800 0.116 0.000 2.149 103 G HA2 -0.219 3.741 3.960 0.000 0.000 0.235 103 G HA3 -0.219 3.741 3.960 0.000 0.000 0.235 103 G C 0.026 174.991 174.900 0.108 0.000 1.018 103 G CA -0.032 45.125 45.100 0.096 0.000 0.728 103 G HN 0.077 nan 8.290 nan 0.000 0.508 104 V N 0.482 120.489 119.914 0.156 0.000 2.546 104 V HA 0.409 4.529 4.120 0.000 0.000 0.284 104 V C 0.859 176.947 176.094 -0.010 0.000 1.050 104 V CA 0.123 62.482 62.300 0.098 0.000 0.981 104 V CB 1.627 33.548 31.823 0.162 0.000 0.990 104 V HN 0.262 nan 8.190 nan 0.000 0.474 105 D N 1.653 122.028 120.400 -0.042 0.000 2.615 105 D HA 0.091 4.731 4.640 0.000 0.000 0.259 105 D C -0.181 175.885 176.300 -0.390 0.000 0.999 105 D CA 0.987 54.881 54.000 -0.178 0.000 0.938 105 D CB 0.374 41.111 40.800 -0.104 0.000 1.121 105 D HN 0.543 nan 8.370 nan 0.000 0.487 106 Y N 1.133 121.327 120.300 -0.177 0.000 2.369 106 Y HA 0.402 4.952 4.550 0.000 0.000 0.337 106 Y C -0.012 175.681 175.900 -0.346 0.000 0.961 106 Y CA -0.660 57.312 58.100 -0.213 0.000 1.186 106 Y CB 1.639 40.011 38.460 -0.147 0.000 1.139 106 Y HN -0.367 nan 8.280 nan 0.000 0.494 107 V N 5.869 125.553 119.914 -0.382 0.000 2.394 107 V HA 0.322 4.442 4.120 0.000 0.000 0.282 107 V C 0.091 175.971 176.094 -0.356 0.000 1.031 107 V CA -0.848 61.089 62.300 -0.605 0.000 0.881 107 V CB 1.352 32.499 31.823 -1.126 0.000 0.982 107 V HN 0.594 nan 8.190 nan 0.000 0.451 108 I N 4.163 124.582 120.570 -0.253 0.000 2.291 108 I HA 0.241 4.411 4.170 0.000 0.000 0.292 108 I C 0.317 176.381 176.117 -0.089 0.000 1.064 108 I CA -0.287 60.938 61.300 -0.125 0.000 1.269 108 I CB 1.001 38.960 38.000 -0.067 0.000 1.418 108 I HN 0.579 nan 8.210 nan 0.000 0.485 109 E N 5.721 125.893 120.200 -0.047 0.000 1.932 109 E HA 0.114 4.464 4.350 0.000 0.000 0.275 109 E C 0.064 176.753 176.600 0.150 0.000 1.159 109 E CA -0.228 56.224 56.400 0.087 0.000 0.905 109 E CB 0.371 30.176 29.700 0.176 0.000 1.059 109 E HN 0.524 nan 8.360 nan 0.000 0.400 110 S N 1.467 117.265 115.700 0.163 0.000 2.751 110 S HA 0.059 4.529 4.470 0.000 0.000 0.247 110 S C 0.942 175.637 174.600 0.159 0.000 1.103 110 S CA -0.004 58.284 58.200 0.147 0.000 1.090 110 S CB -0.048 63.216 63.200 0.107 0.000 0.928 110 S HN 0.430 nan 8.310 nan 0.000 0.502 111 T N -2.522 112.156 114.554 0.206 0.000 3.051 111 T HA 0.415 4.765 4.350 0.000 0.000 0.255 111 T C 1.769 176.509 174.700 0.067 0.000 1.085 111 T CA 0.965 63.161 62.100 0.161 0.000 1.109 111 T CB -0.497 68.503 68.868 0.219 0.000 0.921 111 T HN 1.408 nan 8.240 nan 0.000 0.488 112 G N 1.238 110.075 108.800 0.063 0.000 2.159 112 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 112 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 112 G C 0.564 175.411 174.900 -0.088 0.000 0.977 112 G CA 0.422 45.528 45.100 0.010 0.000 0.652 112 G HN 0.585 nan 8.290 nan 0.000 0.531 113 L N -1.338 119.733 121.223 -0.254 0.000 2.766 113 L HA 0.476 4.816 4.340 0.000 0.000 0.242 113 L C 0.496 176.915 176.870 -0.752 0.000 1.136 113 L CA -0.007 54.509 54.840 -0.539 0.000 0.933 113 L CB 0.261 41.851 42.059 -0.780 0.000 1.241 113 L HN 0.128 nan 8.230 nan 0.000 0.522 114 F N -0.812 119.189 119.950 0.085 0.000 2.688 114 F HA 0.150 4.677 4.527 -0.000 0.000 0.376 114 F C 1.559 177.410 175.800 0.084 0.000 1.428 114 F CA -0.622 57.428 58.000 0.082 0.000 1.156 114 F CB -0.062 39.003 39.000 0.107 0.000 1.141 114 F HN -0.137 nan 8.300 nan 0.000 0.521 115 T N -4.110 110.533 114.554 0.148 0.000 3.252 115 T HA 0.018 4.368 4.350 0.000 0.000 0.250 115 T C 0.094 174.859 174.700 0.108 0.000 1.123 115 T CA 0.026 62.197 62.100 0.119 0.000 1.006 115 T CB -0.361 68.547 68.868 0.065 0.000 0.992 115 T HN 0.159 nan 8.240 nan 0.000 0.547 116 D N 0.595 121.074 120.400 0.132 0.000 2.303 116 D HA 0.348 4.988 4.640 0.000 0.000 0.236 116 D C 1.144 177.512 176.300 0.114 0.000 1.068 116 D CA -0.750 53.314 54.000 0.106 0.000 0.830 116 D CB 1.680 42.537 40.800 0.095 0.000 1.109 116 D HN -0.053 nan 8.370 nan 0.000 0.496 117 K N 3.075 123.529 120.400 0.090 0.000 2.097 117 K HA -0.236 4.084 4.320 0.000 0.000 0.214 117 K C 1.276 177.927 176.600 0.084 0.000 1.052 117 K CA 1.825 58.164 56.287 0.086 0.000 0.932 117 K CB -0.378 32.164 32.500 0.071 0.000 0.716 117 K HN 0.506 nan 8.250 nan 0.000 0.455 118 L N 0.812 122.080 121.223 0.075 0.000 2.005 118 L HA -0.071 4.269 4.340 0.000 0.000 0.207 118 L C 2.285 179.190 176.870 0.059 0.000 1.072 118 L CA 1.886 56.763 54.840 0.062 0.000 0.744 118 L CB -0.616 41.475 42.059 0.054 0.000 0.895 118 L HN 0.141 nan 8.230 nan 0.000 0.433 119 K N -0.387 120.065 120.400 0.088 0.000 2.063 119 K HA -0.133 4.187 4.320 0.000 0.000 0.208 119 K C 2.153 178.760 176.600 0.012 0.000 1.048 119 K CA 1.413 57.756 56.287 0.093 0.000 0.928 119 K CB -0.445 32.203 32.500 0.247 0.000 0.713 119 K HN 0.310 nan 8.250 nan 0.000 0.442 120 A N 1.676 124.551 122.820 0.091 0.000 1.972 120 A HA -0.201 4.119 4.320 0.000 0.000 0.219 120 A C 1.753 179.373 177.584 0.061 0.000 1.169 120 A CA 1.408 53.504 52.037 0.098 0.000 0.635 120 A CB -0.372 18.741 19.000 0.188 0.000 0.810 120 A HN 0.319 nan 8.150 nan 0.000 0.446 121 E N -0.547 119.682 120.200 0.048 0.000 2.333 121 E HA -0.110 4.240 4.350 0.000 0.000 0.198 121 E C 1.966 178.570 176.600 0.007 0.000 1.007 121 E CA 0.427 56.855 56.400 0.047 0.000 0.845 121 E CB -0.316 29.412 29.700 0.047 0.000 0.766 121 E HN 0.661 nan 8.360 nan 0.000 0.507 122 G N 0.978 109.734 108.800 -0.073 0.000 2.450 122 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 122 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 122 G C 1.228 176.096 174.900 -0.052 0.000 1.130 122 G CA 0.704 45.735 45.100 -0.114 0.000 0.760 122 G HN 0.315 nan 8.290 nan 0.000 0.557 123 H N 0.487 119.573 119.070 0.027 0.000 2.353 123 H HA -0.031 4.525 4.556 0.000 0.000 0.298 123 H C 2.689 178.084 175.328 0.112 0.000 1.103 123 H CA 1.272 57.405 56.048 0.142 0.000 1.293 123 H CB -0.153 29.609 29.762 0.000 0.000 1.372 123 H HN 0.366 nan 8.280 nan 0.000 0.501 124 I N 0.712 121.361 120.570 0.132 0.000 2.252 124 I HA -0.235 3.935 4.170 0.000 0.000 0.245 124 I C 2.285 178.433 176.117 0.051 0.000 1.102 124 I CA 1.136 62.464 61.300 0.046 0.000 1.385 124 I CB -0.152 37.843 38.000 -0.008 0.000 1.064 124 I HN 0.136 nan 8.210 nan 0.000 0.414 125 K N 0.698 121.124 120.400 0.043 0.000 2.280 125 K HA -0.081 4.239 4.320 0.000 0.000 0.202 125 K C 1.924 178.555 176.600 0.052 0.000 1.047 125 K CA 1.176 57.478 56.287 0.025 0.000 0.942 125 K CB -0.310 32.190 32.500 0.001 0.000 0.739 125 K HN 0.415 nan 8.250 nan 0.000 0.457 126 G N -0.196 108.675 108.800 0.119 0.000 2.848 126 G HA2 0.077 4.037 3.960 0.000 0.000 0.208 126 G HA3 0.077 4.037 3.960 0.000 0.000 0.208 126 G C 0.861 175.878 174.900 0.194 0.000 1.152 126 G CA 0.559 45.748 45.100 0.149 0.000 0.789 126 G HN 0.418 nan 8.290 nan 0.000 0.531 127 G N -1.539 107.361 108.800 0.168 0.000 2.255 127 G HA2 0.182 4.142 3.960 0.000 0.000 0.196 127 G HA3 0.182 4.142 3.960 0.000 0.000 0.196 127 G C 0.562 175.528 174.900 0.109 0.000 0.998 127 G CA 0.145 45.325 45.100 0.134 0.000 0.656 127 G HN 1.150 nan 8.290 nan 0.000 0.490 128 A N 0.285 123.172 122.820 0.111 0.000 2.366 128 A HA 0.717 5.037 4.320 0.000 0.000 0.249 128 A C 1.231 178.745 177.584 -0.117 0.000 1.084 128 A CA 1.242 53.232 52.037 -0.079 0.000 0.794 128 A CB 0.705 19.550 19.000 -0.257 0.000 1.034 128 A HN 0.446 nan 8.150 nan 0.000 0.491 129 K N -0.594 119.676 120.400 -0.217 0.000 2.329 129 K HA 0.117 4.437 4.320 0.000 0.000 0.198 129 K C -0.171 176.288 176.600 -0.235 0.000 1.085 129 K CA 0.620 56.768 56.287 -0.231 0.000 0.961 129 K CB 0.110 32.441 32.500 -0.282 0.000 0.971 129 K HN 0.558 nan 8.250 nan 0.000 0.502 130 K N 0.860 121.054 120.400 -0.344 0.000 2.508 130 K HA 0.384 4.704 4.320 0.000 0.000 0.260 130 K C -1.359 175.141 176.600 -0.166 0.000 0.949 130 K CA -0.806 55.354 56.287 -0.212 0.000 0.834 130 K CB 2.567 34.877 32.500 -0.318 0.000 1.365 130 K HN -0.139 nan 8.250 nan 0.000 0.437 131 V N 1.176 121.063 119.914 -0.045 0.000 2.577 131 V HA 0.378 4.498 4.120 0.000 0.000 0.303 131 V C -0.664 175.424 176.094 -0.010 0.000 1.042 131 V CA -1.012 61.253 62.300 -0.058 0.000 0.872 131 V CB 2.070 33.898 31.823 0.007 0.000 0.998 131 V HN 0.428 nan 8.190 nan 0.000 0.423 132 V N 6.131 126.023 119.914 -0.037 0.000 2.334 132 V HA 0.462 4.582 4.120 0.000 0.000 0.281 132 V C -0.001 176.090 176.094 -0.004 0.000 1.016 132 V CA -0.321 61.965 62.300 -0.025 0.000 0.832 132 V CB 1.487 33.278 31.823 -0.053 0.000 0.999 132 V HN 0.705 nan 8.190 nan 0.000 0.439 133 I N 4.326 124.917 120.570 0.035 0.000 2.416 133 I HA 0.172 4.342 4.170 0.000 0.000 0.288 133 I C 1.039 177.213 176.117 0.095 0.000 1.051 133 I CA 0.104 61.452 61.300 0.080 0.000 1.375 133 I CB 1.603 39.665 38.000 0.104 0.000 1.407 133 I HN 0.686 nan 8.210 nan 0.000 0.516 134 S N 5.100 120.876 115.700 0.127 0.000 3.324 134 S HA 0.670 5.140 4.470 0.000 0.000 0.229 134 S C 0.061 174.850 174.600 0.315 0.000 1.417 134 S CA -0.446 57.892 58.200 0.231 0.000 1.211 134 S CB -0.268 63.052 63.200 0.200 0.000 1.157 134 S HN 0.783 nan 8.310 nan 0.000 0.491 135 A N 0.757 123.710 122.820 0.223 0.000 2.490 135 A HA 0.711 5.031 4.320 0.000 0.000 0.292 135 A C -3.423 174.209 177.584 0.081 0.000 1.047 135 A CA -1.449 50.655 52.037 0.111 0.000 0.632 135 A CB -0.083 18.956 19.000 0.065 0.000 1.323 135 A HN 0.275 nan 8.150 nan 0.000 0.448 136 P HA 0.461 nan 4.420 nan 0.000 0.268 136 P C -0.510 176.810 177.300 0.035 0.000 1.205 136 P CA 0.500 63.615 63.100 0.026 0.000 0.771 136 P CB 1.084 32.784 31.700 -0.000 0.000 0.858 137 A N 2.338 125.179 122.820 0.035 0.000 2.380 137 A HA 0.721 5.042 4.320 0.000 0.000 0.315 137 A C -0.011 177.593 177.584 0.032 0.000 1.101 137 A CA -0.326 51.737 52.037 0.043 0.000 0.771 137 A CB 1.092 20.126 19.000 0.056 0.000 1.287 137 A HN 0.516 nan 8.150 nan 0.000 0.436 138 S N -0.196 115.527 115.700 0.039 0.000 2.767 138 S HA 0.770 5.240 4.470 0.000 0.000 0.300 138 S C 0.891 175.515 174.600 0.040 0.000 1.123 138 S CA 0.116 58.336 58.200 0.032 0.000 0.992 138 S CB 1.154 64.372 63.200 0.029 0.000 1.138 138 S HN 2.644 nan 8.310 nan 0.000 0.550 139 G N -0.730 108.092 108.800 0.036 0.000 2.176 139 G HA2 0.228 4.188 3.960 0.000 0.000 0.253 139 G HA3 0.228 4.188 3.960 0.000 0.000 0.253 139 G C 1.111 176.035 174.900 0.040 0.000 0.979 139 G CA 0.375 45.500 45.100 0.041 0.000 0.641 139 G HN 2.433 nan 8.290 nan 0.000 0.530 140 G N -1.202 107.618 108.800 0.033 0.000 2.248 140 G HA2 0.327 4.287 3.960 0.000 0.000 0.252 140 G HA3 0.327 4.287 3.960 0.000 0.000 0.252 140 G C 0.365 175.286 174.900 0.035 0.000 1.085 140 G CA 0.948 46.066 45.100 0.031 0.000 0.845 140 G HN 2.242 nan 8.290 nan 0.000 0.494 141 A N 0.063 122.899 122.820 0.027 0.000 2.289 141 A HA 0.765 5.085 4.320 0.000 0.000 0.298 141 A C 0.607 178.174 177.584 -0.028 0.000 1.208 141 A CA -0.135 51.916 52.037 0.023 0.000 0.845 141 A CB 0.724 19.747 19.000 0.038 0.000 1.125 141 A HN 0.902 nan 8.150 nan 0.000 0.517 142 K N 1.823 122.168 120.400 -0.091 0.000 2.511 142 K HA 0.122 4.442 4.320 0.000 0.000 0.280 142 K C -0.301 176.210 176.600 -0.149 0.000 1.008 142 K CA 1.097 57.245 56.287 -0.232 0.000 1.050 142 K CB -0.036 32.044 32.500 -0.699 0.000 0.889 142 K HN 0.571 nan 8.250 nan 0.000 0.484 143 T N 5.832 120.313 114.554 -0.122 0.000 2.770 143 T HA 0.508 4.858 4.350 0.000 0.000 0.283 143 T C -0.148 174.492 174.700 -0.100 0.000 0.988 143 T CA -0.571 61.481 62.100 -0.081 0.000 0.957 143 T CB 0.276 69.115 68.868 -0.048 0.000 0.930 143 T HN 0.447 nan 8.240 nan 0.000 0.443 144 I N 2.501 123.012 120.570 -0.098 0.000 2.646 144 I HA 0.545 4.715 4.170 0.000 0.000 0.299 144 I C -0.661 175.393 176.117 -0.106 0.000 1.036 144 I CA -1.206 60.021 61.300 -0.120 0.000 1.074 144 I CB 2.365 40.277 38.000 -0.147 0.000 1.258 144 I HN 0.248 nan 8.210 nan 0.000 0.430 145 V N 6.099 125.941 119.914 -0.120 0.000 2.327 145 V HA 0.244 4.364 4.120 0.000 0.000 0.272 145 V C 0.206 176.217 176.094 -0.139 0.000 1.019 145 V CA -0.741 61.497 62.300 -0.103 0.000 0.814 145 V CB 1.131 32.905 31.823 -0.082 0.000 1.040 145 V HN 0.619 nan 8.190 nan 0.000 0.440 146 M N 3.027 122.534 119.600 -0.155 0.000 2.256 146 M HA 0.099 4.579 4.480 0.000 0.000 0.392 146 M C 1.473 177.694 176.300 -0.132 0.000 1.406 146 M CA 1.699 56.892 55.300 -0.179 0.000 0.861 146 M CB -0.976 31.528 32.600 -0.159 0.000 1.977 146 M HN 1.017 nan 8.290 nan 0.000 0.492 147 G N 2.549 111.269 108.800 -0.133 0.000 2.176 147 G HA2 -0.162 3.799 3.960 0.000 0.000 0.232 147 G HA3 -0.162 3.799 3.960 0.000 0.000 0.232 147 G C 0.429 175.248 174.900 -0.134 0.000 0.986 147 G CA 0.115 45.166 45.100 -0.083 0.000 0.643 147 G HN 0.578 nan 8.290 nan 0.000 0.522 148 V N -0.038 119.753 119.914 -0.206 0.000 3.165 148 V HA 0.257 4.378 4.120 0.000 0.000 0.231 148 V C 1.111 177.068 176.094 -0.228 0.000 1.365 148 V CA 1.331 63.391 62.300 -0.400 0.000 1.286 148 V CB 0.656 32.286 31.823 -0.320 0.000 1.081 148 V HN 0.718 nan 8.190 nan 0.000 0.477 149 N N 0.260 118.876 118.700 -0.140 0.000 2.361 149 N HA -0.034 4.706 4.740 0.000 0.000 0.253 149 N C 1.295 176.641 175.510 -0.273 0.000 1.413 149 N CA 0.228 53.186 53.050 -0.153 0.000 0.821 149 N CB -0.068 38.311 38.487 -0.180 0.000 1.380 149 N HN 0.455 nan 8.380 nan 0.000 0.493 150 Q N 1.450 121.113 119.800 -0.228 0.000 2.181 150 Q HA -0.230 4.110 4.340 0.000 0.000 0.205 150 Q C 1.349 177.262 176.000 -0.145 0.000 0.980 150 Q CA 1.561 57.134 55.803 -0.383 0.000 0.862 150 Q CB -1.316 26.845 28.738 -0.961 0.000 0.905 150 Q HN 0.722 nan 8.270 nan 0.000 0.429 151 H N 0.732 119.795 119.070 -0.011 0.000 2.541 151 H HA 0.034 4.590 4.556 0.000 0.000 0.289 151 H C 0.345 175.763 175.328 0.150 0.000 1.054 151 H CA 1.207 57.343 56.048 0.147 0.000 1.250 151 H CB -0.141 29.675 29.762 0.089 0.000 1.369 151 H HN 0.509 nan 8.280 nan 0.000 0.578 152 E N 0.135 120.069 120.200 -0.444 0.000 2.465 152 E HA -0.025 4.325 4.350 0.000 0.000 0.191 152 E C -0.502 176.153 176.600 0.092 0.000 1.053 152 E CA -0.472 55.800 56.400 -0.213 0.000 0.869 152 E CB 0.050 29.570 29.700 -0.299 0.000 0.977 152 E HN 0.350 nan 8.360 nan 0.000 0.483 153 Y N 1.770 122.115 120.300 0.075 0.000 2.402 153 Y HA 0.137 4.687 4.550 0.000 0.000 0.333 153 Y C -0.282 175.751 175.900 0.222 0.000 1.076 153 Y CA -0.803 57.432 58.100 0.226 0.000 1.299 153 Y CB 0.999 39.612 38.460 0.254 0.000 1.197 153 Y HN -0.266 nan 8.280 nan 0.000 0.517 154 S N 8.521 123.961 115.700 -0.434 0.000 2.448 154 S HA 0.376 4.846 4.470 0.000 0.000 0.320 154 S C -1.842 172.186 174.600 -0.952 0.000 1.071 154 S CA -1.775 56.022 58.200 -0.672 0.000 1.113 154 S CB 1.093 63.913 63.200 -0.633 0.000 0.972 154 S HN 0.634 nan 8.310 nan 0.000 0.465 155 P HA -0.091 nan 4.420 nan 0.000 0.216 155 P C 1.103 178.256 177.300 -0.245 0.000 1.153 155 P CA 1.394 64.243 63.100 -0.417 0.000 0.858 155 P CB 0.176 31.779 31.700 -0.163 0.000 0.789 156 A N -1.752 120.927 122.820 -0.236 0.000 2.072 156 A HA 0.008 4.328 4.320 0.000 0.000 0.216 156 A C 2.168 179.608 177.584 -0.240 0.000 1.156 156 A CA 1.478 53.440 52.037 -0.124 0.000 0.701 156 A CB -0.800 18.145 19.000 -0.091 0.000 0.816 156 A HN 0.098 nan 8.150 nan 0.000 0.458 157 S N -1.189 114.230 115.700 -0.469 0.000 2.502 157 S HA 0.114 4.584 4.470 0.000 0.000 0.228 157 S C 0.202 174.404 174.600 -0.663 0.000 1.061 157 S CA -0.126 57.755 58.200 -0.532 0.000 0.935 157 S CB -0.136 62.713 63.200 -0.586 0.000 0.809 157 S HN 0.745 nan 8.310 nan 0.000 0.510 158 H N 0.956 119.745 119.070 -0.468 0.000 2.594 158 H HA 0.368 4.924 4.556 0.000 0.000 0.304 158 H C 0.438 175.568 175.328 -0.331 0.000 1.068 158 H CA -0.377 55.501 56.048 -0.283 0.000 1.308 158 H CB 0.650 30.416 29.762 0.008 0.000 1.409 158 H HN 0.233 nan 8.280 nan 0.000 0.460 159 H N 1.866 121.059 119.070 0.205 0.000 2.788 159 H HA 0.161 4.717 4.556 0.000 0.000 0.262 159 H C -0.025 175.368 175.328 0.109 0.000 0.968 159 H CA 0.285 56.411 56.048 0.130 0.000 1.218 159 H CB 1.029 30.825 29.762 0.056 0.000 1.443 159 H HN 0.270 nan 8.280 nan 0.000 0.478 160 V N 2.880 122.910 119.914 0.192 0.000 2.326 160 V HA 0.266 4.386 4.120 0.000 0.000 0.281 160 V C -0.142 176.008 176.094 0.093 0.000 1.015 160 V CA -0.529 61.848 62.300 0.128 0.000 0.823 160 V CB 1.955 33.851 31.823 0.121 0.000 1.009 160 V HN -0.101 nan 8.190 nan 0.000 0.436 161 V N 3.699 123.650 119.914 0.061 0.000 2.667 161 V HA 0.620 4.740 4.120 0.000 0.000 0.308 161 V C 0.109 176.204 176.094 0.000 0.000 1.048 161 V CA -0.402 61.904 62.300 0.010 0.000 0.928 161 V CB 2.293 34.098 31.823 -0.029 0.000 1.004 161 V HN 0.782 nan 8.190 nan 0.000 0.444 162 S N 2.250 117.942 115.700 -0.013 0.000 2.482 162 S HA 0.338 4.808 4.470 0.000 0.000 0.303 162 S C 0.431 175.030 174.600 -0.001 0.000 1.091 162 S CA -0.659 57.548 58.200 0.012 0.000 1.057 162 S CB 0.885 64.100 63.200 0.025 0.000 1.031 162 S HN 0.852 nan 8.310 nan 0.000 0.485 163 N N 3.072 121.792 118.700 0.034 0.000 2.313 163 N HA 0.302 5.042 4.740 0.000 0.000 0.207 163 N C 0.680 176.287 175.510 0.162 0.000 1.141 163 N CA 0.388 53.454 53.050 0.027 0.000 0.830 163 N CB -0.174 38.263 38.487 -0.084 0.000 1.008 163 N HN 0.883 nan 8.380 nan 0.000 0.481 164 A N 0.389 123.283 122.820 0.124 0.000 5.949 164 A HA -0.245 4.075 4.320 0.000 0.000 0.275 164 A C 0.185 177.847 177.584 0.130 0.000 2.055 164 A CA 0.797 52.895 52.037 0.102 0.000 0.713 164 A CB -1.820 17.216 19.000 0.059 0.000 1.146 164 A HN 0.585 nan 8.150 nan 0.000 0.370 165 S N -1.435 114.276 115.700 0.020 0.000 2.621 165 S HA 0.509 4.979 4.470 0.000 0.000 0.302 165 S C 1.376 175.884 174.600 -0.153 0.000 1.093 165 S CA 0.227 58.332 58.200 -0.159 0.000 1.017 165 S CB 1.018 64.153 63.200 -0.109 0.000 1.077 165 S HN 2.404 nan 8.310 nan 0.000 0.517 166 C N 0.508 119.600 119.300 -0.347 0.000 2.401 166 C HA -0.061 4.399 4.460 0.000 0.000 0.276 166 C C 2.425 177.447 174.990 0.053 0.000 1.233 166 C CA 1.414 60.418 59.018 -0.024 0.000 1.753 166 C CB -2.317 25.475 27.740 0.086 0.000 2.029 166 C HN 0.906 nan 8.230 nan 0.000 0.478 167 T N 0.922 115.502 114.554 0.042 0.000 2.857 167 T HA -0.088 4.262 4.350 0.000 0.000 0.266 167 T C 1.877 176.459 174.700 -0.197 0.000 1.048 167 T CA 2.165 64.193 62.100 -0.120 0.000 1.139 167 T CB -0.561 68.352 68.868 0.075 0.000 0.874 167 T HN 0.701 nan 8.240 nan 0.000 0.455 168 T N 2.366 116.864 114.554 -0.094 0.000 2.821 168 T HA -0.048 4.302 4.350 0.000 0.000 0.267 168 T C 1.835 176.485 174.700 -0.084 0.000 1.046 168 T CA 0.693 62.746 62.100 -0.078 0.000 1.139 168 T CB -0.273 68.573 68.868 -0.036 0.000 0.871 168 T HN 0.366 nan 8.240 nan 0.000 0.454 169 N N 0.315 118.984 118.700 -0.051 0.000 2.609 169 N HA -0.038 4.702 4.740 0.000 0.000 0.190 169 N C 1.729 177.178 175.510 -0.101 0.000 1.157 169 N CA 0.399 53.434 53.050 -0.026 0.000 0.918 169 N CB -0.088 38.455 38.487 0.094 0.000 0.978 169 N HN 0.401 nan 8.380 nan 0.000 0.448 170 C N -0.646 118.507 119.300 -0.245 0.000 2.563 170 C HA 0.232 4.692 4.460 0.000 0.000 0.346 170 C C 2.342 177.198 174.990 -0.223 0.000 1.334 170 C CA -0.263 58.555 59.018 -0.333 0.000 1.938 170 C CB -0.781 26.419 27.740 -0.901 0.000 2.445 170 C HN 0.271 nan 8.230 nan 0.000 0.541 171 L N 2.208 123.308 121.223 -0.205 0.000 2.102 171 L HA 0.334 4.674 4.340 0.000 0.000 0.202 171 L C 2.670 179.482 176.870 -0.097 0.000 1.076 171 L CA 2.402 57.158 54.840 -0.139 0.000 0.761 171 L CB -1.110 40.876 42.059 -0.122 0.000 0.921 171 L HN 0.332 nan 8.230 nan 0.000 0.444 172 A N 0.395 123.168 122.820 -0.079 0.000 1.884 172 A HA -0.204 4.116 4.320 0.000 0.000 0.219 172 A C 0.088 177.666 177.584 -0.011 0.000 1.197 172 A CA 2.428 54.438 52.037 -0.045 0.000 0.637 172 A CB -2.205 16.764 19.000 -0.052 0.000 0.827 172 A HN 0.411 nan 8.150 nan 0.000 0.450 173 P HA -0.198 nan 4.420 nan 0.000 0.213 173 P C 1.485 178.790 177.300 0.010 0.000 1.176 173 P CA 1.440 64.549 63.100 0.015 0.000 0.919 173 P CB -0.150 31.541 31.700 -0.014 0.000 0.791 174 I N -1.005 119.530 120.570 -0.058 0.000 2.113 174 I HA -0.205 3.966 4.170 0.000 0.000 0.242 174 I C 2.345 178.373 176.117 -0.148 0.000 1.064 174 I CA 1.811 63.036 61.300 -0.125 0.000 1.320 174 I CB -1.741 36.169 38.000 -0.151 0.000 1.028 174 I HN -0.142 nan 8.210 nan 0.000 0.406 175 V N 0.518 120.356 119.914 -0.127 0.000 2.392 175 V HA -0.319 3.801 4.120 0.000 0.000 0.249 175 V C 2.585 178.653 176.094 -0.042 0.000 1.059 175 V CA 2.204 64.423 62.300 -0.134 0.000 1.051 175 V CB -1.099 30.668 31.823 -0.093 0.000 0.658 175 V HN 0.473 nan 8.190 nan 0.000 0.455 176 H N 0.677 119.708 119.070 -0.064 0.000 2.290 176 H HA -0.172 4.384 4.556 0.000 0.000 0.298 176 H C 2.270 177.616 175.328 0.030 0.000 1.087 176 H CA 2.557 58.602 56.048 -0.005 0.000 1.291 176 H CB -0.449 29.325 29.762 0.021 0.000 1.369 176 H HN 0.266 nan 8.280 nan 0.000 0.492 177 V N -0.082 119.774 119.914 -0.096 0.000 2.427 177 V HA -0.142 3.978 4.120 0.000 0.000 0.248 177 V C 2.364 178.434 176.094 -0.040 0.000 1.051 177 V CA 1.847 64.100 62.300 -0.078 0.000 1.048 177 V CB -0.774 31.024 31.823 -0.042 0.000 0.666 177 V HN 0.463 nan 8.190 nan 0.000 0.456 178 L N 1.286 122.449 121.223 -0.100 0.000 2.127 178 L HA -0.139 4.201 4.340 0.000 0.000 0.211 178 L C 2.900 179.802 176.870 0.052 0.000 1.089 178 L CA 2.343 57.140 54.840 -0.072 0.000 0.757 178 L CB -0.867 40.979 42.059 -0.356 0.000 0.899 178 L HN 0.710 nan 8.230 nan 0.000 0.434 179 T N -3.401 111.134 114.554 -0.032 0.000 2.901 179 T HA -0.171 4.179 4.350 0.000 0.000 0.252 179 T C 1.872 176.537 174.700 -0.058 0.000 1.035 179 T CA 0.681 62.770 62.100 -0.018 0.000 1.142 179 T CB -0.128 68.731 68.868 -0.015 0.000 0.869 179 T HN 0.123 nan 8.240 nan 0.000 0.442 180 K N 0.954 121.266 120.400 -0.147 0.000 2.147 180 K HA -0.088 4.232 4.320 0.000 0.000 0.205 180 K C 1.720 178.238 176.600 -0.137 0.000 1.049 180 K CA 1.243 57.414 56.287 -0.192 0.000 0.936 180 K CB -0.002 32.277 32.500 -0.369 0.000 0.722 180 K HN 0.232 nan 8.250 nan 0.000 0.446 181 E N 1.050 121.211 120.200 -0.066 0.000 2.445 181 E HA -0.022 4.328 4.350 0.000 0.000 0.189 181 E C -0.330 176.093 176.600 -0.295 0.000 1.069 181 E CA 0.061 56.393 56.400 -0.114 0.000 0.871 181 E CB -0.018 29.721 29.700 0.065 0.000 0.991 181 E HN 0.313 nan 8.360 nan 0.000 0.481 182 N N -0.060 118.538 118.700 -0.170 0.000 2.725 182 N HA -0.213 4.527 4.740 0.000 0.000 0.249 182 N C 0.236 175.632 175.510 -0.191 0.000 1.103 182 N CA 0.509 53.461 53.050 -0.163 0.000 0.707 182 N CB -1.734 36.644 38.487 -0.182 0.000 1.043 182 N HN 0.202 nan 8.380 nan 0.000 0.553 183 F N 0.583 120.528 119.950 -0.008 0.000 2.512 183 F HA 0.177 4.704 4.527 0.000 0.000 0.296 183 F C 2.055 177.917 175.800 0.103 0.000 1.110 183 F CA 1.281 59.309 58.000 0.047 0.000 1.446 183 F CB -0.046 38.984 39.000 0.050 0.000 1.092 183 F HN 0.313 nan 8.300 nan 0.000 0.554 184 G N 1.210 110.142 108.800 0.219 0.000 2.888 184 G HA2 -0.257 3.703 3.960 0.000 0.000 0.441 184 G HA3 -0.257 3.703 3.960 0.000 0.000 0.441 184 G C -0.726 174.316 174.900 0.238 0.000 1.461 184 G CA -0.185 45.017 45.100 0.169 0.000 0.897 184 G HN 0.447 nan 8.290 nan 0.000 0.547 185 I N -0.007 120.673 120.570 0.184 0.000 2.606 185 I HA 0.301 4.471 4.170 0.000 0.000 0.275 185 I C 0.871 177.080 176.117 0.154 0.000 1.220 185 I CA -0.199 61.240 61.300 0.231 0.000 1.098 185 I CB 0.858 38.928 38.000 0.117 0.000 1.321 185 I HN 0.993 nan 8.210 nan 0.000 0.468 186 E N 4.164 124.456 120.200 0.154 0.000 2.023 186 E HA -0.110 4.240 4.350 0.000 0.000 0.196 186 E C 0.169 176.821 176.600 0.087 0.000 1.003 186 E CA 2.053 58.513 56.400 0.101 0.000 0.809 186 E CB 0.276 30.029 29.700 0.089 0.000 0.755 186 E HN 0.716 nan 8.360 nan 0.000 0.449 187 T N -3.068 111.545 114.554 0.098 0.000 2.821 187 T HA 0.693 5.043 4.350 0.000 0.000 0.306 187 T C -0.365 174.391 174.700 0.093 0.000 1.313 187 T CA -0.537 61.611 62.100 0.079 0.000 1.012 187 T CB 1.955 70.860 68.868 0.062 0.000 1.298 187 T HN 0.233 nan 8.240 nan 0.000 0.502 188 G N 0.342 109.184 108.800 0.069 0.000 2.732 188 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 188 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 188 G C -2.397 172.525 174.900 0.037 0.000 1.448 188 G CA -0.764 44.378 45.100 0.070 0.000 0.911 188 G HN 0.705 nan 8.290 nan 0.000 0.528 189 L N 1.565 122.804 121.223 0.026 0.000 2.381 189 L HA 0.797 5.137 4.340 0.000 0.000 0.274 189 L C 0.050 176.934 176.870 0.023 0.000 0.988 189 L CA -0.851 54.004 54.840 0.025 0.000 0.824 189 L CB 1.762 43.843 42.059 0.036 0.000 1.263 189 L HN 0.815 nan 8.230 nan 0.000 0.410 190 M N 1.401 121.011 119.600 0.017 0.000 2.383 190 M HA 0.790 5.270 4.480 0.000 0.000 0.325 190 M C -0.591 175.727 176.300 0.031 0.000 1.092 190 M CA 0.052 55.362 55.300 0.017 0.000 0.961 190 M CB 1.898 34.495 32.600 -0.006 0.000 1.672 190 M HN 0.352 nan 8.290 nan 0.000 0.438 191 T N 1.754 116.341 114.554 0.054 0.000 2.823 191 T HA 0.628 4.978 4.350 0.000 0.000 0.279 191 T C -0.812 173.945 174.700 0.096 0.000 0.998 191 T CA -0.552 61.609 62.100 0.102 0.000 0.994 191 T CB 1.520 70.492 68.868 0.173 0.000 0.960 191 T HN 0.803 nan 8.240 nan 0.000 0.448 192 T N 3.066 117.694 114.554 0.124 0.000 2.840 192 T HA 0.545 4.895 4.350 0.000 0.000 0.287 192 T C -0.657 174.153 174.700 0.184 0.000 0.991 192 T CA -0.667 61.513 62.100 0.134 0.000 0.964 192 T CB 0.013 68.982 68.868 0.168 0.000 0.954 192 T HN 0.317 nan 8.240 nan 0.000 0.438 193 I N 6.531 127.170 120.570 0.115 0.000 2.308 193 I HA 0.311 4.481 4.170 0.000 0.000 0.293 193 I C 0.643 176.801 176.117 0.069 0.000 1.078 193 I CA -0.256 61.112 61.300 0.114 0.000 1.292 193 I CB 0.193 38.195 38.000 0.003 0.000 1.423 193 I HN 0.551 nan 8.210 nan 0.000 0.493 194 H N 4.801 123.898 119.070 0.044 0.000 2.529 194 H HA 0.496 5.052 4.556 0.000 0.000 0.348 194 H C -0.409 174.901 175.328 -0.030 0.000 1.152 194 H CA -0.514 55.529 56.048 -0.008 0.000 1.202 194 H CB 1.730 31.508 29.762 0.026 0.000 1.562 194 H HN 0.493 nan 8.280 nan 0.000 0.515 195 S N 3.030 118.706 115.700 -0.039 0.000 2.585 195 S HA 0.079 4.549 4.470 0.000 0.000 0.273 195 S C -0.450 174.203 174.600 0.088 0.000 1.339 195 S CA -0.564 57.576 58.200 -0.100 0.000 1.028 195 S CB 0.096 63.141 63.200 -0.260 0.000 0.906 195 S HN 0.462 nan 8.310 nan 0.000 0.528 196 Y N 0.300 120.677 120.300 0.129 0.000 2.426 196 Y HA 0.500 5.050 4.550 0.000 0.000 0.344 196 Y C 0.867 176.829 175.900 0.104 0.000 1.256 196 Y CA -0.941 57.223 58.100 0.106 0.000 1.451 196 Y CB -0.600 37.902 38.460 0.069 0.000 1.342 196 Y HN 0.660 nan 8.280 nan 0.000 0.600 197 T N -2.211 112.529 114.554 0.310 0.000 2.762 197 T HA 0.687 5.037 4.350 0.000 0.000 0.272 197 T C 1.034 175.840 174.700 0.175 0.000 0.982 197 T CA -0.571 61.656 62.100 0.211 0.000 1.013 197 T CB 1.140 70.072 68.868 0.107 0.000 1.309 197 T HN 0.892 nan 8.240 nan 0.000 0.572 198 A N 0.441 123.337 122.820 0.126 0.000 2.015 198 A HA 0.055 4.375 4.320 0.000 0.000 0.219 198 A C 2.324 179.949 177.584 0.067 0.000 1.163 198 A CA 1.969 54.064 52.037 0.098 0.000 0.646 198 A CB -1.649 17.406 19.000 0.091 0.000 0.806 198 A HN 1.085 nan 8.150 nan 0.000 0.448 199 T N -2.465 112.123 114.554 0.056 0.000 3.085 199 T HA 0.070 4.420 4.350 0.000 0.000 0.263 199 T C 0.967 175.687 174.700 0.034 0.000 1.127 199 T CA 0.440 62.563 62.100 0.037 0.000 1.103 199 T CB -0.159 68.723 68.868 0.022 0.000 0.921 199 T HN 0.567 nan 8.240 nan 0.000 0.510 200 Q N 0.535 120.361 119.800 0.042 0.000 2.272 200 Q HA 0.536 4.876 4.340 0.000 0.000 0.192 200 Q C -0.775 175.220 176.000 -0.007 0.000 1.059 200 Q CA -0.588 55.230 55.803 0.025 0.000 1.084 200 Q CB 0.630 29.394 28.738 0.043 0.000 1.139 200 Q HN 0.090 nan 8.270 nan 0.000 0.593 201 K N -0.567 119.815 120.400 -0.030 0.000 2.318 201 K HA 0.199 4.519 4.320 0.000 0.000 0.249 201 K C 0.501 177.049 176.600 -0.086 0.000 0.942 201 K CA -0.224 56.037 56.287 -0.043 0.000 0.808 201 K CB 1.622 34.108 32.500 -0.024 0.000 1.189 201 K HN 0.679 nan 8.250 nan 0.000 0.428 202 T N -1.979 112.526 114.554 -0.083 0.000 2.737 202 T HA -0.025 4.325 4.350 0.000 0.000 0.265 202 T C 0.948 175.604 174.700 -0.074 0.000 1.038 202 T CA 0.995 63.035 62.100 -0.101 0.000 1.144 202 T CB -0.373 68.454 68.868 -0.068 0.000 0.866 202 T HN 0.334 nan 8.240 nan 0.000 0.434 203 V N -1.509 118.376 119.914 -0.048 0.000 2.962 203 V HA 0.506 4.626 4.120 0.000 0.000 0.313 203 V C -1.275 174.801 176.094 -0.030 0.000 1.099 203 V CA -1.578 60.701 62.300 -0.035 0.000 0.971 203 V CB 1.749 33.556 31.823 -0.027 0.000 1.028 203 V HN 0.047 nan 8.190 nan 0.000 0.430 204 D N 2.801 123.186 120.400 -0.025 0.000 2.899 204 D HA 0.263 4.903 4.640 0.000 0.000 0.254 204 D C 0.537 176.818 176.300 -0.032 0.000 1.320 204 D CA 1.668 55.653 54.000 -0.026 0.000 0.929 204 D CB 0.538 41.323 40.800 -0.026 0.000 1.148 204 D HN 1.049 nan 8.370 nan 0.000 0.571 205 G N 0.741 109.523 108.800 -0.031 0.000 3.217 205 G HA2 0.522 4.482 3.960 0.000 0.000 0.213 205 G HA3 0.522 4.482 3.960 0.000 0.000 0.213 205 G C -0.554 174.320 174.900 -0.044 0.000 1.294 205 G CA -0.473 44.607 45.100 -0.033 0.000 0.987 205 G HN 0.296 nan 8.290 nan 0.000 0.584 206 V N 0.368 120.260 119.914 -0.037 0.000 2.509 206 V HA 0.601 4.721 4.120 0.000 0.000 0.284 206 V C 0.241 176.326 176.094 -0.015 0.000 1.047 206 V CA -0.072 62.202 62.300 -0.043 0.000 0.952 206 V CB 1.279 33.081 31.823 -0.035 0.000 0.988 206 V HN 0.687 nan 8.190 nan 0.000 0.469 207 S N 4.157 119.851 115.700 -0.009 0.000 2.689 207 S HA 0.330 4.800 4.470 0.000 0.000 0.151 207 S C 0.541 175.222 174.600 0.135 0.000 1.155 207 S CA -0.541 57.693 58.200 0.056 0.000 1.144 207 S CB 0.163 63.407 63.200 0.074 0.000 1.526 207 S HN 0.601 nan 8.310 nan 0.000 0.419 208 L N 2.613 123.909 121.223 0.122 0.000 2.042 208 L HA -0.140 4.200 4.340 0.000 0.000 0.210 208 L C 2.411 179.469 176.870 0.314 0.000 1.076 208 L CA 1.477 56.452 54.840 0.225 0.000 0.749 208 L CB -0.213 41.928 42.059 0.136 0.000 0.893 208 L HN 0.535 nan 8.230 nan 0.000 0.432 209 K N -0.578 119.928 120.400 0.176 0.000 1.973 209 K HA -0.125 4.195 4.320 0.000 0.000 0.210 209 K C 0.653 177.313 176.600 0.099 0.000 1.045 209 K CA 1.059 57.409 56.287 0.105 0.000 0.937 209 K CB -0.164 32.369 32.500 0.054 0.000 0.721 209 K HN 0.045 nan 8.250 nan 0.000 0.438 210 D N -0.319 120.158 120.400 0.128 0.000 2.485 210 D HA 0.025 4.665 4.640 0.000 0.000 0.229 210 D C 0.209 176.654 176.300 0.242 0.000 1.101 210 D CA -0.538 53.528 54.000 0.111 0.000 0.906 210 D CB 0.176 41.008 40.800 0.054 0.000 1.019 210 D HN 0.046 nan 8.370 nan 0.000 0.516 211 W N 2.918 124.213 121.300 -0.009 0.000 2.317 211 W HA -0.139 4.521 4.660 0.000 0.000 0.318 211 W C 2.037 178.555 176.519 -0.002 0.000 1.227 211 W CA 0.787 58.129 57.345 -0.004 0.000 1.269 211 W CB -0.560 28.899 29.460 -0.003 0.000 1.155 211 W HN 0.456 nan 8.180 nan 0.000 0.484 212 R N -0.836 119.811 120.500 0.246 0.000 2.096 212 R HA -0.061 4.279 4.340 0.000 0.000 0.235 212 R C 2.375 178.735 176.300 0.100 0.000 1.127 212 R CA 1.353 57.539 56.100 0.142 0.000 0.968 212 R CB -1.280 29.080 30.300 0.100 0.000 0.861 212 R HN 0.246 nan 8.270 nan 0.000 0.440 213 G N 0.330 109.185 108.800 0.091 0.000 2.586 213 G HA2 -0.159 3.801 3.960 0.000 0.000 0.215 213 G HA3 -0.159 3.801 3.960 0.000 0.000 0.215 213 G C 1.154 176.087 174.900 0.055 0.000 1.128 213 G CA 0.671 45.809 45.100 0.063 0.000 0.774 213 G HN 0.452 nan 8.290 nan 0.000 0.543 214 G N -0.290 108.548 108.800 0.063 0.000 3.042 214 G HA2 0.170 4.130 3.960 0.000 0.000 0.212 214 G HA3 0.170 4.130 3.960 0.000 0.000 0.212 214 G C 0.788 175.695 174.900 0.012 0.000 1.166 214 G CA -0.532 44.586 45.100 0.030 0.000 0.767 214 G HN 0.162 nan 8.290 nan 0.000 0.546 215 R N 0.452 120.968 120.500 0.026 0.000 2.500 215 R HA 0.501 4.841 4.340 0.000 0.000 0.277 215 R C 0.303 176.605 176.300 0.004 0.000 1.026 215 R CA -0.595 55.515 56.100 0.016 0.000 1.058 215 R CB 0.759 31.080 30.300 0.034 0.000 1.078 215 R HN 0.059 nan 8.270 nan 0.000 0.509 216 A N 1.698 124.514 122.820 -0.008 0.000 2.567 216 A HA 0.063 4.383 4.320 0.000 0.000 0.263 216 A C 1.386 178.954 177.584 -0.027 0.000 1.030 216 A CA 0.914 52.934 52.037 -0.027 0.000 0.833 216 A CB -0.277 18.711 19.000 -0.019 0.000 0.924 216 A HN 0.873 nan 8.150 nan 0.000 0.518 217 A N 3.736 126.508 122.820 -0.079 0.000 1.855 217 A HA 0.202 4.522 4.320 0.000 0.000 0.215 217 A C 2.269 179.824 177.584 -0.049 0.000 1.191 217 A CA 1.742 53.735 52.037 -0.074 0.000 0.613 217 A CB -0.805 18.071 19.000 -0.207 0.000 0.829 217 A HN 1.864 nan 8.150 nan 0.000 0.442 218 A N -1.279 121.423 122.820 -0.198 0.000 2.248 218 A HA 0.297 4.617 4.320 0.000 0.000 0.210 218 A C 1.379 179.001 177.584 0.064 0.000 1.174 218 A CA 1.379 53.401 52.037 -0.025 0.000 0.750 218 A CB -0.309 18.627 19.000 -0.107 0.000 0.780 218 A HN 0.871 nan 8.150 nan 0.000 0.478 219 V N -0.346 119.592 119.914 0.040 0.000 3.261 219 V HA 0.277 4.397 4.120 0.000 0.000 0.330 219 V C -0.988 175.138 176.094 0.053 0.000 1.461 219 V CA -0.266 62.061 62.300 0.046 0.000 1.127 219 V CB -0.224 31.613 31.823 0.022 0.000 1.044 219 V HN 0.516 nan 8.190 nan 0.000 0.499 220 N N 0.148 118.892 118.700 0.073 0.000 2.416 220 N HA 0.530 5.270 4.740 0.000 0.000 0.276 220 N C -1.081 174.493 175.510 0.107 0.000 1.261 220 N CA -0.421 52.676 53.050 0.078 0.000 0.790 220 N CB 2.583 41.111 38.487 0.069 0.000 1.554 220 N HN 0.056 nan 8.380 nan 0.000 0.481 221 I N 2.305 122.940 120.570 0.109 0.000 2.291 221 I HA 0.347 4.517 4.170 0.000 0.000 0.290 221 I C -0.211 176.015 176.117 0.183 0.000 1.050 221 I CA -0.254 61.134 61.300 0.146 0.000 1.245 221 I CB 0.360 38.426 38.000 0.110 0.000 1.405 221 I HN 0.245 nan 8.210 nan 0.000 0.478 222 I N 8.853 129.536 120.570 0.188 0.000 2.354 222 I HA 0.332 4.502 4.170 0.000 0.000 0.286 222 I C -2.376 173.808 176.117 0.112 0.000 1.007 222 I CA -2.042 59.345 61.300 0.145 0.000 1.167 222 I CB 1.473 39.536 38.000 0.106 0.000 1.320 222 I HN 0.218 nan 8.210 nan 0.000 0.458 223 P HA 0.215 nan 4.420 nan 0.000 0.275 223 P C -0.718 176.488 177.300 -0.157 0.000 1.228 223 P CA -0.166 62.819 63.100 -0.193 0.000 0.786 223 P CB 1.084 32.695 31.700 -0.149 0.000 0.927 224 S N -0.005 115.554 115.700 -0.235 0.000 2.625 224 S HA 0.719 5.189 4.470 0.000 0.000 0.271 224 S C -0.440 174.060 174.600 -0.166 0.000 1.161 224 S CA -0.692 57.420 58.200 -0.148 0.000 0.820 224 S CB 0.858 63.997 63.200 -0.102 0.000 1.137 224 S HN 0.454 nan 8.310 nan 0.000 0.470 225 T N -1.326 113.158 114.554 -0.117 0.000 2.862 225 T HA 0.767 5.117 4.350 0.000 0.000 0.276 225 T C -0.127 174.519 174.700 -0.091 0.000 0.974 225 T CA -0.493 61.545 62.100 -0.104 0.000 0.966 225 T CB 1.353 70.172 68.868 -0.081 0.000 1.072 225 T HN 1.128 nan 8.240 nan 0.000 0.538 226 T N -0.921 113.589 114.554 -0.074 0.000 3.435 226 T HA 0.508 4.858 4.350 0.000 0.000 0.344 226 T C 0.940 175.612 174.700 -0.047 0.000 1.211 226 T CA -0.080 61.983 62.100 -0.062 0.000 1.104 226 T CB 0.734 69.568 68.868 -0.056 0.000 1.196 226 T HN 0.952 nan 8.240 nan 0.000 0.471 227 G N 1.937 110.712 108.800 -0.042 0.000 2.848 227 G HA2 0.291 4.251 3.960 0.000 0.000 0.208 227 G HA3 0.291 4.251 3.960 0.000 0.000 0.208 227 G C 1.666 176.548 174.900 -0.031 0.000 1.152 227 G CA 0.740 45.820 45.100 -0.033 0.000 0.789 227 G HN 1.038 nan 8.290 nan 0.000 0.531 228 A N 1.163 123.963 122.820 -0.034 0.000 1.958 228 A HA 0.071 4.391 4.320 0.000 0.000 0.221 228 A C 2.722 180.285 177.584 -0.034 0.000 1.178 228 A CA 2.387 54.404 52.037 -0.034 0.000 0.642 228 A CB -0.627 18.355 19.000 -0.031 0.000 0.816 228 A HN 0.680 nan 8.150 nan 0.000 0.453 229 A N 0.850 123.652 122.820 -0.030 0.000 1.825 229 A HA -0.137 4.183 4.320 0.000 0.000 0.214 229 A C 2.114 179.685 177.584 -0.022 0.000 1.206 229 A CA 2.011 54.032 52.037 -0.027 0.000 0.609 229 A CB -0.659 18.328 19.000 -0.021 0.000 0.851 229 A HN 0.667 nan 8.150 nan 0.000 0.445 230 K N -0.036 120.353 120.400 -0.019 0.000 2.173 230 K HA -0.139 4.181 4.320 0.000 0.000 0.207 230 K C 1.924 178.515 176.600 -0.015 0.000 1.046 230 K CA 1.773 58.051 56.287 -0.014 0.000 0.929 230 K CB -0.604 31.888 32.500 -0.014 0.000 0.720 230 K HN 0.307 nan 8.250 nan 0.000 0.453 231 A N 1.705 124.513 122.820 -0.019 0.000 1.940 231 A HA -0.102 4.218 4.320 0.000 0.000 0.219 231 A C 2.324 179.895 177.584 -0.022 0.000 1.176 231 A CA 1.550 53.575 52.037 -0.020 0.000 0.631 231 A CB -0.712 18.275 19.000 -0.022 0.000 0.814 231 A HN 0.244 nan 8.150 nan 0.000 0.446 232 V N 0.119 120.018 119.914 -0.025 0.000 3.078 232 V HA -0.075 4.045 4.120 0.000 0.000 0.265 232 V C 2.181 178.265 176.094 -0.016 0.000 1.122 232 V CA 1.828 64.113 62.300 -0.026 0.000 1.141 232 V CB -0.696 31.108 31.823 -0.032 0.000 0.735 232 V HN 0.559 nan 8.190 nan 0.000 0.498 233 G N -0.626 108.166 108.800 -0.012 0.000 2.421 233 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 233 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 233 G C 1.486 176.383 174.900 -0.005 0.000 1.143 233 G CA 0.923 46.020 45.100 -0.005 0.000 0.784 233 G HN 0.507 nan 8.290 nan 0.000 0.541 234 M N 0.056 119.649 119.600 -0.012 0.000 2.288 234 M HA 0.050 4.530 4.480 0.000 0.000 0.266 234 M C 2.466 178.752 176.300 -0.024 0.000 1.072 234 M CA 0.606 55.896 55.300 -0.016 0.000 1.132 234 M CB 0.087 32.675 32.600 -0.020 0.000 1.386 234 M HN 0.083 nan 8.290 nan 0.000 0.432 235 V N 0.200 120.098 119.914 -0.028 0.000 2.649 235 V HA -0.024 4.096 4.120 0.000 0.000 0.248 235 V C 1.118 177.201 176.094 -0.018 0.000 1.054 235 V CA 1.091 63.367 62.300 -0.039 0.000 1.073 235 V CB 0.001 31.794 31.823 -0.050 0.000 0.699 235 V HN 0.361 nan 8.190 nan 0.000 0.463 236 I N 0.358 120.929 120.570 0.003 0.000 2.698 236 I HA 0.236 4.406 4.170 0.000 0.000 0.276 236 I C -1.923 174.210 176.117 0.027 0.000 1.166 236 I CA -1.519 59.801 61.300 0.033 0.000 1.101 236 I CB 1.695 39.728 38.000 0.055 0.000 1.305 236 I HN 0.095 nan 8.210 nan 0.000 0.526 237 P HA -0.269 nan 4.420 nan 0.000 0.218 237 P C 1.684 178.998 177.300 0.023 0.000 1.150 237 P CA 1.536 64.648 63.100 0.021 0.000 0.841 237 P CB 0.118 31.832 31.700 0.023 0.000 0.784 238 S N -1.830 113.887 115.700 0.030 0.000 2.507 238 S HA -0.097 4.373 4.470 0.000 0.000 0.235 238 S C 1.502 176.117 174.600 0.025 0.000 0.988 238 S CA 1.509 59.726 58.200 0.028 0.000 0.944 238 S CB -1.598 61.622 63.200 0.032 0.000 0.762 238 S HN 0.316 nan 8.310 nan 0.000 0.526 239 T N -1.583 112.983 114.554 0.021 0.000 3.134 239 T HA 0.318 4.668 4.350 0.000 0.000 0.260 239 T C 0.311 175.019 174.700 0.013 0.000 1.027 239 T CA -0.671 61.440 62.100 0.017 0.000 0.913 239 T CB -0.097 68.776 68.868 0.008 0.000 1.046 239 T HN 0.037 nan 8.240 nan 0.000 0.553 240 K N 1.744 122.152 120.400 0.013 0.000 2.489 240 K HA 0.282 4.602 4.320 0.000 0.000 0.278 240 K C 1.535 178.143 176.600 0.012 0.000 1.000 240 K CA 1.019 57.312 56.287 0.010 0.000 1.012 240 K CB 0.264 32.770 32.500 0.010 0.000 0.903 240 K HN 0.481 nan 8.250 nan 0.000 0.485 241 G N 2.741 111.547 108.800 0.009 0.000 2.186 241 G HA2 -0.362 3.598 3.960 0.000 0.000 0.266 241 G HA3 -0.362 3.598 3.960 0.000 0.000 0.266 241 G C 0.873 175.782 174.900 0.016 0.000 0.982 241 G CA 1.140 46.246 45.100 0.011 0.000 0.670 241 G HN 0.662 nan 8.290 nan 0.000 0.533 242 K N -1.533 118.878 120.400 0.018 0.000 2.313 242 K HA 0.356 4.676 4.320 0.000 0.000 0.197 242 K C 0.814 177.429 176.600 0.025 0.000 1.061 242 K CA 0.099 56.402 56.287 0.027 0.000 0.980 242 K CB 0.323 32.843 32.500 0.033 0.000 0.888 242 K HN 0.258 nan 8.250 nan 0.000 0.502 243 L N -0.082 121.149 121.223 0.014 0.000 2.376 243 L HA 0.478 4.818 4.340 0.000 0.000 0.267 243 L C 0.103 176.975 176.870 0.004 0.000 1.035 243 L CA 0.015 54.860 54.840 0.009 0.000 0.800 243 L CB 1.672 43.728 42.059 -0.004 0.000 1.290 243 L HN -0.074 nan 8.230 nan 0.000 0.462 244 T N -1.292 113.263 114.554 0.001 0.000 2.913 244 T HA 0.590 4.940 4.350 0.000 0.000 0.341 244 T C -1.043 173.655 174.700 -0.004 0.000 1.855 244 T CA -0.021 62.076 62.100 -0.004 0.000 1.049 244 T CB 0.684 69.551 68.868 -0.001 0.000 1.769 244 T HN 1.071 nan 8.240 nan 0.000 0.511 245 G N 1.529 110.321 108.800 -0.013 0.000 2.548 245 G HA2 0.730 4.690 3.960 0.000 0.000 0.301 245 G HA3 0.730 4.690 3.960 0.000 0.000 0.301 245 G C -1.259 173.619 174.900 -0.037 0.000 1.349 245 G CA -0.209 44.883 45.100 -0.013 0.000 0.792 245 G HN 1.123 nan 8.290 nan 0.000 0.481 246 M N -1.203 118.368 119.600 -0.049 0.000 2.667 246 M HA 0.879 5.359 4.480 0.000 0.000 0.286 246 M C -1.000 175.209 176.300 -0.151 0.000 1.270 246 M CA -0.866 54.358 55.300 -0.126 0.000 0.826 246 M CB 2.101 34.591 32.600 -0.184 0.000 1.743 246 M HN 0.747 nan 8.290 nan 0.000 0.460 247 S N -0.083 115.458 115.700 -0.265 0.000 2.568 247 S HA 0.845 5.315 4.470 0.000 0.000 0.293 247 S C -1.964 172.376 174.600 -0.433 0.000 1.089 247 S CA -0.537 57.545 58.200 -0.197 0.000 0.945 247 S CB 1.284 64.427 63.200 -0.095 0.000 1.077 247 S HN 0.559 nan 8.310 nan 0.000 0.485 248 F N 3.442 123.425 119.950 0.055 0.000 2.532 248 F HA 0.476 5.003 4.527 0.000 0.000 0.365 248 F C 0.334 176.180 175.800 0.077 0.000 1.112 248 F CA -0.807 57.225 58.000 0.053 0.000 1.082 248 F CB 1.150 40.172 39.000 0.037 0.000 1.319 248 F HN 0.332 nan 8.300 nan 0.000 0.457 249 R N 2.773 123.391 120.500 0.197 0.000 2.370 249 R HA 0.456 4.796 4.340 0.000 0.000 0.309 249 R C -0.207 176.217 176.300 0.207 0.000 1.059 249 R CA -0.222 55.993 56.100 0.192 0.000 0.981 249 R CB 0.662 31.052 30.300 0.149 0.000 0.972 249 R HN 0.463 nan 8.270 nan 0.000 0.437 250 V N 0.475 120.496 119.914 0.179 0.000 3.113 250 V HA 0.566 4.686 4.120 0.000 0.000 0.316 250 V C -2.389 173.808 176.094 0.171 0.000 1.125 250 V CA -2.927 59.466 62.300 0.155 0.000 1.026 250 V CB 2.293 34.176 31.823 0.100 0.000 1.080 250 V HN 0.408 nan 8.190 nan 0.000 0.444 251 P HA 0.181 nan 4.420 nan 0.000 0.238 251 P C -0.384 176.963 177.300 0.078 0.000 1.679 251 P CA 0.792 64.061 63.100 0.281 0.000 1.080 251 P CB -0.853 30.965 31.700 0.197 0.000 1.961 252 T N -2.511 111.856 114.554 -0.312 0.000 2.993 252 T HA 0.367 4.717 4.350 0.000 0.000 0.312 252 T C -2.447 171.687 174.700 -0.944 0.000 1.115 252 T CA -2.271 59.579 62.100 -0.418 0.000 1.027 252 T CB 2.432 71.180 68.868 -0.200 0.000 1.116 252 T HN -0.173 nan 8.240 nan 0.000 0.464 253 P HA 0.117 nan 4.420 nan 0.000 0.223 253 P C -0.064 177.077 177.300 -0.265 0.000 1.151 253 P CA 1.024 63.882 63.100 -0.403 0.000 0.787 253 P CB 0.124 31.767 31.700 -0.095 0.000 0.788 254 D N -2.518 117.737 120.400 -0.241 0.000 2.728 254 D HA 0.337 4.978 4.640 0.000 0.000 0.249 254 D C -1.681 174.527 176.300 -0.153 0.000 1.225 254 D CA -0.418 53.488 54.000 -0.157 0.000 0.748 254 D CB 1.219 41.958 40.800 -0.101 0.000 1.326 254 D HN -0.237 nan 8.370 nan 0.000 0.426 255 V N 0.645 120.457 119.914 -0.171 0.000 3.242 255 V HA 0.035 4.155 4.120 0.000 0.000 0.467 255 V C -0.562 175.348 176.094 -0.307 0.000 0.682 255 V CA 0.384 62.574 62.300 -0.183 0.000 2.006 255 V CB -1.051 30.754 31.823 -0.029 0.000 2.468 255 V HN 0.641 nan 8.190 nan 0.000 0.497 256 S N 2.762 118.096 115.700 -0.609 0.000 2.671 256 S HA 0.921 5.391 4.470 0.000 0.000 0.299 256 S C -0.462 173.858 174.600 -0.467 0.000 1.116 256 S CA -0.289 57.515 58.200 -0.660 0.000 0.912 256 S CB 2.606 65.125 63.200 -1.135 0.000 1.130 256 S HN 1.556 nan 8.310 nan 0.000 0.501 257 V N 1.357 121.100 119.914 -0.286 0.000 2.876 257 V HA 0.745 4.865 4.120 0.000 0.000 0.312 257 V C -1.448 174.584 176.094 -0.102 0.000 1.085 257 V CA -0.479 61.604 62.300 -0.363 0.000 0.945 257 V CB 1.954 33.181 31.823 -0.993 0.000 1.017 257 V HN 0.669 nan 8.190 nan 0.000 0.428 258 V N 4.632 124.488 119.914 -0.097 0.000 2.459 258 V HA 0.499 4.619 4.120 0.000 0.000 0.295 258 V C -0.763 175.268 176.094 -0.105 0.000 1.029 258 V CA -0.414 61.855 62.300 -0.052 0.000 0.874 258 V CB 1.845 33.631 31.823 -0.060 0.000 0.985 258 V HN 1.007 nan 8.190 nan 0.000 0.438 259 D N 4.066 124.434 120.400 -0.054 0.000 2.464 259 D HA 0.400 5.041 4.640 0.000 0.000 0.243 259 D C -0.916 175.385 176.300 0.002 0.000 1.104 259 D CA -0.329 53.650 54.000 -0.034 0.000 0.883 259 D CB 1.154 41.941 40.800 -0.022 0.000 1.050 259 D HN 0.318 nan 8.370 nan 0.000 0.524 260 L N 3.501 124.729 121.223 0.009 0.000 2.275 260 L HA 0.559 4.899 4.340 0.000 0.000 0.288 260 L C -0.622 176.299 176.870 0.084 0.000 1.046 260 L CA 0.004 54.860 54.840 0.028 0.000 0.805 260 L CB 1.557 43.609 42.059 -0.011 0.000 1.193 260 L HN 0.333 nan 8.230 nan 0.000 0.426 261 T N 6.754 121.342 114.554 0.057 0.000 2.864 261 T HA 0.580 4.930 4.350 0.000 0.000 0.310 261 T C -0.708 173.963 174.700 -0.049 0.000 1.040 261 T CA -0.167 61.907 62.100 -0.044 0.000 0.977 261 T CB 0.152 68.950 68.868 -0.117 0.000 0.976 261 T HN 0.423 nan 8.240 nan 0.000 0.459 262 F N 0.526 120.302 119.950 -0.290 0.000 2.650 262 F HA 0.834 5.361 4.527 0.000 0.000 0.320 262 F C -0.720 174.930 175.800 -0.250 0.000 1.091 262 F CA -2.038 55.827 58.000 -0.225 0.000 0.962 262 F CB 1.538 40.485 39.000 -0.089 0.000 1.363 262 F HN 0.310 nan 8.300 nan 0.000 0.482 263 R N 1.734 122.074 120.500 -0.267 0.000 2.393 263 R HA 0.783 5.123 4.340 0.000 0.000 0.315 263 R C -0.678 175.620 176.300 -0.004 0.000 0.952 263 R CA -0.739 55.203 56.100 -0.262 0.000 0.842 263 R CB 1.429 31.697 30.300 -0.054 0.000 1.163 263 R HN 1.110 nan 8.270 nan 0.000 0.450 264 A N 2.484 125.301 122.820 -0.005 0.000 2.366 264 A HA 0.184 4.504 4.320 0.000 0.000 0.249 264 A C 0.730 178.423 177.584 0.182 0.000 1.084 264 A CA -0.227 51.963 52.037 0.255 0.000 0.794 264 A CB 0.661 19.879 19.000 0.362 0.000 1.034 264 A HN 0.880 nan 8.150 nan 0.000 0.491 265 T N 0.395 115.063 114.554 0.190 0.000 2.978 265 T HA 0.059 4.409 4.350 0.000 0.000 0.262 265 T C 0.845 175.604 174.700 0.099 0.000 1.063 265 T CA 1.448 63.621 62.100 0.121 0.000 1.140 265 T CB -0.176 68.753 68.868 0.102 0.000 0.886 265 T HN 0.824 nan 8.240 nan 0.000 0.470 266 R N 1.019 121.590 120.500 0.119 0.000 2.807 266 R HA 0.518 4.858 4.340 0.000 0.000 0.276 266 R C -1.710 174.670 176.300 0.132 0.000 0.979 266 R CA -0.976 55.180 56.100 0.093 0.000 0.928 266 R CB 0.994 31.326 30.300 0.054 0.000 1.191 266 R HN -0.144 nan 8.270 nan 0.000 0.471 267 D N 1.215 121.679 120.400 0.107 0.000 2.488 267 D HA 0.102 4.742 4.640 0.000 0.000 0.238 267 D C -0.108 176.294 176.300 0.169 0.000 1.138 267 D CA 0.877 54.958 54.000 0.135 0.000 0.873 267 D CB 1.538 42.393 40.800 0.090 0.000 1.183 267 D HN 0.588 nan 8.370 nan 0.000 0.458 268 T N -0.631 114.075 114.554 0.254 0.000 2.612 268 T HA 0.553 4.903 4.350 0.000 0.000 0.296 268 T C -1.422 173.439 174.700 0.269 0.000 1.148 268 T CA -0.440 61.806 62.100 0.242 0.000 1.077 268 T CB 0.951 70.007 68.868 0.315 0.000 1.591 268 T HN 0.393 nan 8.240 nan 0.000 0.479 269 S N -0.049 115.722 115.700 0.119 0.000 2.588 269 S HA 0.554 5.024 4.470 0.000 0.000 0.275 269 S C 0.660 175.122 174.600 -0.230 0.000 1.130 269 S CA -0.576 57.676 58.200 0.087 0.000 0.855 269 S CB 1.297 64.559 63.200 0.103 0.000 1.116 269 S HN 0.682 nan 8.310 nan 0.000 0.472 270 I N 1.492 121.983 120.570 -0.132 0.000 2.361 270 I HA -0.080 4.091 4.170 0.000 0.000 0.251 270 I C 2.226 178.267 176.117 -0.127 0.000 1.133 270 I CA 1.775 62.939 61.300 -0.227 0.000 1.413 270 I CB -0.570 37.470 38.000 0.067 0.000 1.073 270 I HN 0.810 nan 8.210 nan 0.000 0.424 271 Q N 0.260 120.039 119.800 -0.035 0.000 2.119 271 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 271 Q C 2.174 178.158 176.000 -0.027 0.000 0.972 271 Q CA 1.705 57.504 55.803 -0.007 0.000 0.847 271 Q CB -0.246 28.507 28.738 0.025 0.000 0.903 271 Q HN 0.553 nan 8.270 nan 0.000 0.433 272 E N 0.049 120.237 120.200 -0.020 0.000 2.031 272 E HA -0.183 4.167 4.350 0.000 0.000 0.193 272 E C 1.927 178.525 176.600 -0.003 0.000 0.994 272 E CA 1.153 57.591 56.400 0.062 0.000 0.800 272 E CB -0.163 29.651 29.700 0.190 0.000 0.752 272 E HN 0.342 nan 8.360 nan 0.000 0.447 273 I N 1.157 121.529 120.570 -0.329 0.000 2.163 273 I HA -0.302 3.868 4.170 0.000 0.000 0.243 273 I C 2.358 178.228 176.117 -0.412 0.000 1.085 273 I CA 1.484 62.360 61.300 -0.707 0.000 1.347 273 I CB -0.368 37.128 38.000 -0.841 0.000 1.044 273 I HN 0.147 nan 8.210 nan 0.000 0.408 274 D N 1.147 121.399 120.400 -0.246 0.000 2.106 274 D HA -0.227 4.413 4.640 0.000 0.000 0.191 274 D C 2.164 178.384 176.300 -0.134 0.000 0.997 274 D CA 1.739 55.667 54.000 -0.120 0.000 0.834 274 D CB 0.048 40.876 40.800 0.047 0.000 0.956 274 D HN 0.174 nan 8.370 nan 0.000 0.448 275 K N -0.072 120.276 120.400 -0.087 0.000 2.057 275 K HA -0.084 4.237 4.320 0.000 0.000 0.207 275 K C 2.244 178.787 176.600 -0.096 0.000 1.049 275 K CA 1.060 57.301 56.287 -0.077 0.000 0.931 275 K CB -0.225 32.262 32.500 -0.021 0.000 0.714 275 K HN 0.174 nan 8.250 nan 0.000 0.440 276 A N 1.905 124.696 122.820 -0.047 0.000 1.851 276 A HA -0.195 4.125 4.320 0.000 0.000 0.216 276 A C 2.161 179.676 177.584 -0.116 0.000 1.195 276 A CA 1.512 53.553 52.037 0.007 0.000 0.622 276 A CB -0.771 18.364 19.000 0.225 0.000 0.831 276 A HN 0.185 nan 8.150 nan 0.000 0.444 277 I N -0.472 119.942 120.570 -0.261 0.000 2.118 277 I HA -0.353 3.817 4.170 0.000 0.000 0.241 277 I C 2.541 178.472 176.117 -0.310 0.000 1.070 277 I CA 2.067 63.155 61.300 -0.353 0.000 1.327 277 I CB -0.479 37.099 38.000 -0.702 0.000 1.034 277 I HN 0.347 nan 8.210 nan 0.000 0.405 278 K N 0.494 120.656 120.400 -0.396 0.000 2.063 278 K HA -0.223 4.098 4.320 0.000 0.000 0.208 278 K C 2.283 178.649 176.600 -0.389 0.000 1.048 278 K CA 1.186 57.052 56.287 -0.702 0.000 0.928 278 K CB -0.178 31.835 32.500 -0.812 0.000 0.713 278 K HN 0.164 nan 8.250 nan 0.000 0.442 279 K N 1.167 121.439 120.400 -0.212 0.000 1.985 279 K HA -0.112 4.208 4.320 0.000 0.000 0.210 279 K C 2.088 178.645 176.600 -0.071 0.000 1.047 279 K CA 1.624 57.859 56.287 -0.086 0.000 0.932 279 K CB -0.289 32.198 32.500 -0.022 0.000 0.716 279 K HN 0.113 nan 8.250 nan 0.000 0.439 280 A N 0.985 123.734 122.820 -0.118 0.000 1.978 280 A HA -0.126 4.194 4.320 0.000 0.000 0.220 280 A C 2.273 179.639 177.584 -0.362 0.000 1.170 280 A CA 2.143 53.964 52.037 -0.359 0.000 0.636 280 A CB -0.579 18.147 19.000 -0.457 0.000 0.810 280 A HN 0.469 nan 8.150 nan 0.000 0.448 281 A N -1.090 121.630 122.820 -0.168 0.000 2.066 281 A HA -0.077 4.243 4.320 0.000 0.000 0.218 281 A C 1.937 179.557 177.584 0.060 0.000 1.157 281 A CA 1.361 53.391 52.037 -0.012 0.000 0.670 281 A CB -0.289 18.822 19.000 0.186 0.000 0.804 281 A HN 0.659 nan 8.150 nan 0.000 0.453 282 Q N -0.786 119.041 119.800 0.045 0.000 2.356 282 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 282 Q C 1.408 177.436 176.000 0.047 0.000 0.901 282 Q CA 0.936 56.789 55.803 0.084 0.000 0.938 282 Q CB 0.412 29.213 28.738 0.105 0.000 1.081 282 Q HN 0.846 nan 8.270 nan 0.000 0.517 283 T N -2.645 111.916 114.554 0.011 0.000 2.233 283 T HA -0.033 4.317 4.350 0.000 0.000 0.172 283 T C 1.200 175.939 174.700 0.064 0.000 0.740 283 T CA -0.051 62.090 62.100 0.068 0.000 1.172 283 T CB -0.891 68.076 68.868 0.164 0.000 2.941 283 T HN 0.201 nan 8.240 nan 0.000 0.398 284 Y N 1.028 121.346 120.300 0.030 0.000 2.680 284 Y HA 0.446 4.996 4.550 0.000 0.000 0.303 284 Y C 1.606 177.535 175.900 0.050 0.000 1.166 284 Y CA -0.062 58.060 58.100 0.036 0.000 1.344 284 Y CB -0.680 37.800 38.460 0.033 0.000 1.002 284 Y HN 0.098 nan 8.280 nan 0.000 0.537 285 M N 0.053 119.471 119.600 -0.303 0.000 2.279 285 M HA 0.163 4.643 4.480 0.000 0.000 0.306 285 M C 0.373 176.626 176.300 -0.078 0.000 0.965 285 M CA -0.204 54.970 55.300 -0.211 0.000 1.038 285 M CB -0.000 32.395 32.600 -0.342 0.000 1.636 285 M HN 0.136 nan 8.290 nan 0.000 0.574 286 K N 1.153 121.525 120.400 -0.046 0.000 2.543 286 K HA 0.104 4.424 4.320 0.000 0.000 0.279 286 K C 1.216 177.822 176.600 0.009 0.000 1.001 286 K CA 1.569 57.859 56.287 0.005 0.000 1.088 286 K CB 0.226 32.740 32.500 0.023 0.000 0.863 286 K HN 0.480 nan 8.250 nan 0.000 0.488 287 G N 3.705 112.515 108.800 0.017 0.000 2.358 287 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 287 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 287 G C 0.669 175.575 174.900 0.011 0.000 1.073 287 G CA 0.183 45.289 45.100 0.011 0.000 0.635 287 G HN 0.520 nan 8.290 nan 0.000 0.509 288 I N 0.512 121.086 120.570 0.006 0.000 2.512 288 I HA 0.407 4.577 4.170 0.000 0.000 0.247 288 I C 1.356 177.489 176.117 0.027 0.000 1.094 288 I CA 0.607 61.911 61.300 0.006 0.000 1.427 288 I CB -0.602 37.389 38.000 -0.014 0.000 1.149 288 I HN 0.276 nan 8.210 nan 0.000 0.438 289 L N 1.070 122.306 121.223 0.023 0.000 2.322 289 L HA 0.659 4.999 4.340 0.000 0.000 0.281 289 L C -0.270 176.668 176.870 0.113 0.000 1.014 289 L CA -0.213 54.660 54.840 0.055 0.000 0.815 289 L CB 1.561 43.622 42.059 0.004 0.000 1.247 289 L HN 0.150 nan 8.230 nan 0.000 0.421 290 G N 2.933 111.844 108.800 0.184 0.000 2.730 290 G HA2 0.693 4.653 3.960 0.000 0.000 0.289 290 G HA3 0.693 4.653 3.960 0.000 0.000 0.289 290 G C -1.547 173.592 174.900 0.398 0.000 1.341 290 G CA -0.545 44.701 45.100 0.243 0.000 0.932 290 G HN 0.607 nan 8.290 nan 0.000 0.481 291 F N -1.904 118.138 119.950 0.154 0.000 2.726 291 F HA 0.903 5.430 4.527 0.000 0.000 0.324 291 F C -0.611 175.253 175.800 0.106 0.000 1.140 291 F CA -1.389 56.721 58.000 0.183 0.000 0.964 291 F CB 1.938 41.093 39.000 0.257 0.000 1.399 291 F HN 0.708 nan 8.300 nan 0.000 0.491 292 T N -0.274 114.349 114.554 0.115 0.000 3.291 292 T HA 0.263 4.613 4.350 0.000 0.000 0.344 292 T C -1.164 173.568 174.700 0.053 0.000 1.293 292 T CA -0.505 61.559 62.100 -0.060 0.000 1.108 292 T CB 1.204 70.049 68.868 -0.037 0.000 1.231 292 T HN 0.740 nan 8.240 nan 0.000 0.474 293 D N 2.715 123.130 120.400 0.025 0.000 2.349 293 D HA 0.157 4.797 4.640 0.000 0.000 0.214 293 D C 0.477 176.782 176.300 0.008 0.000 1.063 293 D CA 0.251 54.285 54.000 0.057 0.000 0.847 293 D CB 0.790 41.640 40.800 0.083 0.000 0.933 293 D HN 0.642 nan 8.370 nan 0.000 0.513 294 E N 0.938 121.120 120.200 -0.031 0.000 2.314 294 E HA 0.128 4.478 4.350 0.000 0.000 0.262 294 E C 0.083 176.666 176.600 -0.028 0.000 1.093 294 E CA -0.472 55.898 56.400 -0.050 0.000 0.908 294 E CB 1.027 30.662 29.700 -0.109 0.000 1.091 294 E HN -0.098 nan 8.360 nan 0.000 0.425 295 E N 2.014 122.195 120.200 -0.031 0.000 2.148 295 E HA 0.131 4.481 4.350 0.000 0.000 0.308 295 E C -0.309 176.267 176.600 -0.040 0.000 1.278 295 E CA 0.062 56.456 56.400 -0.009 0.000 1.368 295 E CB -0.555 29.141 29.700 -0.007 0.000 1.229 295 E HN 0.292 nan 8.360 nan 0.000 0.494 296 L N 0.561 121.750 121.223 -0.058 0.000 2.416 296 L HA 0.483 4.823 4.340 0.000 0.000 0.262 296 L C 0.584 177.386 176.870 -0.114 0.000 1.093 296 L CA -1.120 53.624 54.840 -0.160 0.000 0.801 296 L CB 1.007 42.856 42.059 -0.350 0.000 1.191 296 L HN 0.021 nan 8.230 nan 0.000 0.459 297 V N -2.588 117.209 119.914 -0.195 0.000 3.001 297 V HA 0.386 4.506 4.120 0.000 0.000 0.314 297 V C 0.880 176.790 176.094 -0.308 0.000 1.099 297 V CA -0.075 62.119 62.300 -0.177 0.000 0.989 297 V CB 1.484 33.278 31.823 -0.049 0.000 1.040 297 V HN 0.922 nan 8.190 nan 0.000 0.434 298 S N 2.159 117.688 115.700 -0.286 0.000 2.406 298 S HA -0.340 4.130 4.470 0.000 0.000 0.242 298 S C 1.940 176.528 174.600 -0.020 0.000 1.079 298 S CA 2.487 60.617 58.200 -0.118 0.000 1.133 298 S CB -1.336 61.950 63.200 0.143 0.000 1.005 298 S HN 2.078 nan 8.310 nan 0.000 0.443 299 A N 2.052 124.833 122.820 -0.064 0.000 2.076 299 A HA -0.138 4.182 4.320 0.000 0.000 0.220 299 A C 1.852 179.348 177.584 -0.145 0.000 1.160 299 A CA 1.681 53.665 52.037 -0.087 0.000 0.653 299 A CB -0.782 18.163 19.000 -0.092 0.000 0.801 299 A HN 0.641 nan 8.150 nan 0.000 0.455 300 D N -1.336 118.920 120.400 -0.241 0.000 2.371 300 D HA -0.013 4.627 4.640 0.000 0.000 0.221 300 D C 0.596 176.518 176.300 -0.630 0.000 0.986 300 D CA 0.753 54.472 54.000 -0.467 0.000 0.899 300 D CB -0.154 40.250 40.800 -0.661 0.000 0.902 300 D HN 0.614 nan 8.370 nan 0.000 0.530 301 F N 0.353 120.143 119.950 -0.266 0.000 2.695 301 F HA 0.263 4.790 4.527 0.000 0.000 0.303 301 F C 1.133 176.867 175.800 -0.111 0.000 1.091 301 F CA -0.429 57.463 58.000 -0.181 0.000 1.300 301 F CB 0.296 39.196 39.000 -0.167 0.000 1.071 301 F HN -0.258 nan 8.300 nan 0.000 0.578 302 I N 2.513 123.077 120.570 -0.011 0.000 2.664 302 I HA -0.140 4.030 4.170 0.000 0.000 0.284 302 I C 0.206 176.231 176.117 -0.152 0.000 1.154 302 I CA 0.621 61.896 61.300 -0.041 0.000 1.402 302 I CB -0.117 37.825 38.000 -0.097 0.000 1.395 302 I HN 0.377 nan 8.210 nan 0.000 0.545 303 N N 3.212 121.762 118.700 -0.248 0.000 2.937 303 N HA -0.166 4.574 4.740 0.000 0.000 0.248 303 N C -0.298 175.061 175.510 -0.253 0.000 1.069 303 N CA 0.572 53.163 53.050 -0.766 0.000 0.822 303 N CB -0.934 37.116 38.487 -0.728 0.000 1.122 303 N HN 0.660 nan 8.380 nan 0.000 0.554 304 D N 1.408 121.834 120.400 0.043 0.000 2.347 304 D HA 0.136 4.776 4.640 0.000 0.000 0.235 304 D C 0.776 177.234 176.300 0.263 0.000 1.149 304 D CA -0.254 53.824 54.000 0.130 0.000 0.850 304 D CB 0.161 41.053 40.800 0.153 0.000 1.061 304 D HN 0.340 nan 8.370 nan 0.000 0.487 305 N N 2.889 121.684 118.700 0.158 0.000 2.375 305 N HA 0.020 4.760 4.740 0.000 0.000 0.220 305 N C -0.129 175.378 175.510 -0.005 0.000 1.170 305 N CA -0.438 52.590 53.050 -0.037 0.000 0.833 305 N CB 0.430 38.567 38.487 -0.584 0.000 1.069 305 N HN -0.025 nan 8.380 nan 0.000 0.479 306 R N 0.404 120.956 120.500 0.087 0.000 2.297 306 R HA 0.244 4.584 4.340 0.000 0.000 0.308 306 R C 1.011 177.389 176.300 0.129 0.000 1.029 306 R CA -0.266 55.888 56.100 0.091 0.000 0.929 306 R CB 1.199 31.565 30.300 0.110 0.000 1.046 306 R HN -0.008 nan 8.270 nan 0.000 0.461 307 S N 0.470 116.225 115.700 0.091 0.000 2.380 307 S HA -0.151 4.319 4.470 0.000 0.000 0.229 307 S C 0.656 175.318 174.600 0.103 0.000 1.043 307 S CA 1.717 59.973 58.200 0.093 0.000 1.038 307 S CB -0.064 63.158 63.200 0.036 0.000 0.872 307 S HN 0.610 nan 8.310 nan 0.000 0.456 308 S N -0.175 115.586 115.700 0.102 0.000 2.668 308 S HA 0.469 4.939 4.470 0.000 0.000 0.277 308 S C -1.258 173.451 174.600 0.182 0.000 1.170 308 S CA -0.696 57.572 58.200 0.113 0.000 0.994 308 S CB 1.820 65.033 63.200 0.021 0.000 1.051 308 S HN 0.111 nan 8.310 nan 0.000 0.484 309 V N 7.513 127.581 119.914 0.257 0.000 2.304 309 V HA 0.536 4.656 4.120 0.000 0.000 0.278 309 V C -0.830 175.493 176.094 0.381 0.000 1.018 309 V CA -0.653 61.844 62.300 0.327 0.000 0.814 309 V CB 0.482 32.544 31.823 0.398 0.000 1.021 309 V HN 0.929 nan 8.190 nan 0.000 0.440 310 Y N 5.417 125.862 120.300 0.243 0.000 2.717 310 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 310 Y C 0.459 176.543 175.900 0.306 0.000 1.217 310 Y CA 0.091 58.319 58.100 0.214 0.000 1.506 310 Y CB 0.637 39.187 38.460 0.150 0.000 1.268 310 Y HN 0.757 nan 8.280 nan 0.000 0.561 311 D N 4.683 124.913 120.400 -0.283 0.000 2.456 311 D HA 0.072 4.712 4.640 0.000 0.000 0.219 311 D C 0.725 176.599 176.300 -0.711 0.000 1.126 311 D CA 0.224 54.090 54.000 -0.223 0.000 0.890 311 D CB 1.335 42.222 40.800 0.145 0.000 1.025 311 D HN 0.793 nan 8.370 nan 0.000 0.511 312 S N 3.898 119.209 115.700 -0.648 0.000 2.344 312 S HA -0.155 4.315 4.470 0.000 0.000 0.217 312 S C 1.788 176.319 174.600 -0.116 0.000 1.033 312 S CA 0.988 58.938 58.200 -0.417 0.000 1.017 312 S CB 0.136 63.322 63.200 -0.023 0.000 0.941 312 S HN 0.402 nan 8.310 nan 0.000 0.430 313 K N 1.544 121.926 120.400 -0.030 0.000 2.015 313 K HA -0.090 4.230 4.320 0.000 0.000 0.216 313 K C 2.381 178.998 176.600 0.028 0.000 1.052 313 K CA 1.543 57.842 56.287 0.021 0.000 0.937 313 K CB -1.392 31.130 32.500 0.037 0.000 0.719 313 K HN 0.465 nan 8.250 nan 0.000 0.446 314 A N 0.967 123.808 122.820 0.035 0.000 1.958 314 A HA -0.220 4.100 4.320 0.000 0.000 0.221 314 A C 2.387 179.997 177.584 0.044 0.000 1.178 314 A CA 2.626 54.694 52.037 0.052 0.000 0.642 314 A CB -0.979 18.068 19.000 0.078 0.000 0.816 314 A HN 0.444 nan 8.150 nan 0.000 0.453 315 T N 0.058 114.631 114.554 0.031 0.000 2.735 315 T HA 0.015 4.365 4.350 0.000 0.000 0.256 315 T C 1.806 176.571 174.700 0.108 0.000 1.042 315 T CA 1.276 63.437 62.100 0.101 0.000 1.147 315 T CB -0.410 68.587 68.868 0.214 0.000 0.865 315 T HN 0.353 nan 8.240 nan 0.000 0.421 316 L N 0.939 122.220 121.223 0.097 0.000 2.187 316 L HA -0.136 4.204 4.340 0.000 0.000 0.213 316 L C 2.564 179.479 176.870 0.076 0.000 1.100 316 L CA 1.328 56.222 54.840 0.090 0.000 0.765 316 L CB -0.511 41.595 42.059 0.078 0.000 0.904 316 L HN 0.332 nan 8.230 nan 0.000 0.437 317 Q N -0.806 119.033 119.800 0.066 0.000 2.392 317 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 317 Q C 0.422 176.456 176.000 0.058 0.000 0.917 317 Q CA 0.200 56.037 55.803 0.057 0.000 0.939 317 Q CB 0.440 29.208 28.738 0.048 0.000 1.063 317 Q HN 0.442 nan 8.270 nan 0.000 0.516 318 N N 0.623 119.364 118.700 0.069 0.000 2.497 318 N HA 0.180 4.920 4.740 0.000 0.000 0.284 318 N C -0.971 174.589 175.510 0.083 0.000 1.459 318 N CA 0.038 53.127 53.050 0.066 0.000 0.899 318 N CB 0.674 39.195 38.487 0.056 0.000 1.316 318 N HN 0.124 nan 8.380 nan 0.000 0.500 319 N N 0.323 119.081 118.700 0.096 0.000 2.453 319 N HA 0.428 5.168 4.740 0.000 0.000 0.290 319 N C -0.340 175.224 175.510 0.089 0.000 1.250 319 N CA -0.519 52.603 53.050 0.119 0.000 0.815 319 N CB 2.206 40.805 38.487 0.187 0.000 1.381 319 N HN -0.014 nan 8.380 nan 0.000 0.510 320 L N 3.111 124.378 121.223 0.072 0.000 2.462 320 L HA 0.102 4.442 4.340 0.000 0.000 0.272 320 L C -0.691 176.213 176.870 0.056 0.000 1.166 320 L CA -1.074 53.788 54.840 0.037 0.000 0.880 320 L CB 0.425 42.478 42.059 -0.010 0.000 1.142 320 L HN 0.442 nan 8.230 nan 0.000 0.473 321 P HA -0.212 nan 4.420 nan 0.000 0.219 321 P C 0.856 178.193 177.300 0.061 0.000 1.161 321 P CA 1.826 64.956 63.100 0.051 0.000 0.909 321 P CB 0.227 31.947 31.700 0.033 0.000 0.793 322 G N -1.090 107.737 108.800 0.045 0.000 3.993 322 G HA2 0.131 4.091 3.960 0.000 0.000 0.294 322 G HA3 0.131 4.091 3.960 0.000 0.000 0.294 322 G C 0.007 174.936 174.900 0.048 0.000 1.043 322 G CA -0.115 45.017 45.100 0.053 0.000 0.839 322 G HN 0.191 nan 8.290 nan 0.000 0.516 323 E N 0.873 121.093 120.200 0.034 0.000 2.418 323 E HA 0.248 4.598 4.350 0.000 0.000 0.261 323 E C 0.968 177.584 176.600 0.026 0.000 1.070 323 E CA 0.381 56.743 56.400 -0.064 0.000 0.931 323 E CB 0.635 30.199 29.700 -0.227 0.000 0.954 323 E HN 0.195 nan 8.360 nan 0.000 0.439 324 K N 2.868 123.237 120.400 -0.051 0.000 2.477 324 K HA 0.256 4.576 4.320 0.000 0.000 0.208 324 K C 0.680 177.349 176.600 0.116 0.000 1.117 324 K CA -0.281 56.105 56.287 0.165 0.000 1.039 324 K CB 0.940 33.505 32.500 0.109 0.000 0.937 324 K HN 0.255 nan 8.250 nan 0.000 0.570 325 R N -0.529 119.749 120.500 -0.370 0.000 3.059 325 R HA 0.175 4.515 4.340 0.000 0.000 0.161 325 R C -0.055 175.796 176.300 -0.748 0.000 0.758 325 R CA -0.037 55.892 56.100 -0.285 0.000 1.064 325 R CB -0.143 30.101 30.300 -0.093 0.000 1.538 325 R HN -0.032 nan 8.270 nan 0.000 0.574 326 F N 2.495 121.905 119.950 -0.900 0.000 2.462 326 F HA 0.327 4.854 4.527 0.000 0.000 0.360 326 F C -0.591 174.606 175.800 -1.005 0.000 1.134 326 F CA -0.041 57.518 58.000 -0.734 0.000 1.148 326 F CB 0.114 38.861 39.000 -0.422 0.000 1.147 326 F HN -0.190 nan 8.300 nan 0.000 0.550 327 F N 4.126 123.690 119.950 -0.644 0.000 2.611 327 F HA 0.499 5.026 4.527 0.000 0.000 0.324 327 F C -0.478 175.154 175.800 -0.279 0.000 1.061 327 F CA -1.246 56.508 58.000 -0.409 0.000 0.954 327 F CB 1.782 40.507 39.000 -0.459 0.000 1.301 327 F HN 0.109 nan 8.300 nan 0.000 0.482 328 K N 1.692 122.197 120.400 0.176 0.000 2.545 328 K HA 0.679 4.999 4.320 0.000 0.000 0.252 328 K C -2.170 174.540 176.600 0.183 0.000 0.948 328 K CA -0.373 55.999 56.287 0.141 0.000 0.827 328 K CB 1.686 34.243 32.500 0.094 0.000 1.128 328 K HN 0.517 nan 8.250 nan 0.000 0.429 329 V N 4.360 124.382 119.914 0.179 0.000 2.459 329 V HA 0.397 4.517 4.120 0.000 0.000 0.295 329 V C -0.392 175.773 176.094 0.118 0.000 1.029 329 V CA -0.875 61.525 62.300 0.165 0.000 0.874 329 V CB 1.751 33.617 31.823 0.071 0.000 0.985 329 V HN 0.497 nan 8.190 nan 0.000 0.438 330 V N 3.717 123.720 119.914 0.148 0.000 2.435 330 V HA 0.730 4.850 4.120 0.000 0.000 0.290 330 V C 0.005 176.116 176.094 0.027 0.000 1.030 330 V CA -0.121 62.180 62.300 0.002 0.000 0.881 330 V CB 1.797 33.574 31.823 -0.076 0.000 0.983 330 V HN 0.893 nan 8.190 nan 0.000 0.445 331 S N 3.347 118.989 115.700 -0.098 0.000 2.536 331 S HA 0.693 5.163 4.470 0.000 0.000 0.271 331 S C -1.571 172.947 174.600 -0.137 0.000 1.134 331 S CA -0.589 57.605 58.200 -0.008 0.000 0.897 331 S CB 0.974 64.240 63.200 0.111 0.000 1.094 331 S HN 0.528 nan 8.310 nan 0.000 0.473 332 W N 2.737 123.962 121.300 -0.124 0.000 2.353 332 W HA 0.751 5.411 4.660 0.000 0.000 0.377 332 W C -0.628 175.941 176.519 0.083 0.000 1.375 332 W CA -0.167 57.024 57.345 -0.256 0.000 1.503 332 W CB 0.504 29.261 29.460 -1.172 0.000 1.345 332 W HN 0.688 nan 8.180 nan 0.000 0.683 333 Y N -1.455 118.871 120.300 0.043 0.000 0.000 333 Y HA 0.161 4.711 4.550 0.000 0.000 0.000 333 Y C -1.274 174.685 175.900 0.099 0.000 0.000 333 Y CA -2.061 56.090 58.100 0.085 0.000 0.000 333 Y CB -0.082 38.416 38.460 0.063 0.000 0.000 333 Y HN 0.376 nan 8.280 nan 0.000 0.000 334 D N 4.579 125.091 120.400 0.188 0.000 2.470 334 D HA 0.042 4.682 4.640 0.000 0.000 0.226 334 D C 0.758 177.159 176.300 0.168 0.000 1.196 334 D CA 0.410 54.497 54.000 0.145 0.000 0.979 334 D CB 0.294 41.266 40.800 0.287 0.000 1.059 334 D HN 0.768 nan 8.370 nan 0.000 0.515 335 N N 3.435 122.102 118.700 -0.055 0.000 2.133 335 N HA -0.274 4.466 4.740 0.000 0.000 0.193 335 N C 0.898 176.545 175.510 0.228 0.000 1.012 335 N CA 1.457 54.559 53.050 0.087 0.000 0.871 335 N CB -0.079 38.349 38.487 -0.100 0.000 1.011 335 N HN 0.582 nan 8.380 nan 0.000 0.435 336 E N -0.040 120.314 120.200 0.256 0.000 2.022 336 E HA -0.031 4.319 4.350 0.000 0.000 0.190 336 E C 1.835 178.635 176.600 0.333 0.000 0.973 336 E CA 0.053 56.643 56.400 0.317 0.000 0.816 336 E CB -0.427 29.518 29.700 0.408 0.000 0.781 336 E HN 0.315 nan 8.360 nan 0.000 0.456 337 W N 1.886 123.236 121.300 0.084 0.000 2.289 337 W HA -0.355 4.304 4.660 -0.000 0.000 0.331 337 W C 2.426 179.041 176.519 0.160 0.000 1.283 337 W CA 2.082 59.430 57.345 0.005 0.000 1.252 337 W CB -0.309 29.096 29.460 -0.092 0.000 1.153 337 W HN 0.143 nan 8.180 nan 0.000 0.467 338 A N -0.231 122.749 122.820 0.265 0.000 1.849 338 A HA -0.351 3.969 4.320 0.000 0.000 0.217 338 A C 1.755 179.424 177.584 0.141 0.000 1.202 338 A CA 2.200 54.333 52.037 0.159 0.000 0.629 338 A CB -2.030 17.116 19.000 0.243 0.000 0.834 338 A HN 0.559 nan 8.150 nan 0.000 0.447 339 Y N 1.558 121.913 120.300 0.093 0.000 2.132 339 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 339 Y C 2.815 178.704 175.900 -0.019 0.000 1.193 339 Y CA 1.869 60.000 58.100 0.051 0.000 1.157 339 Y CB -0.604 37.908 38.460 0.086 0.000 0.966 339 Y HN 0.321 nan 8.280 nan 0.000 0.511 340 S N -0.818 114.857 115.700 -0.042 0.000 2.359 340 S HA -0.271 4.199 4.470 0.000 0.000 0.224 340 S C 1.617 175.996 174.600 -0.369 0.000 1.035 340 S CA 1.692 59.746 58.200 -0.243 0.000 1.018 340 S CB -0.629 62.401 63.200 -0.282 0.000 0.876 340 S HN 0.646 nan 8.310 nan 0.000 0.448 341 H N 1.151 119.985 119.070 -0.394 0.000 2.387 341 H HA 0.075 4.631 4.556 0.000 0.000 0.299 341 H C 2.405 177.569 175.328 -0.273 0.000 1.090 341 H CA 1.290 57.129 56.048 -0.349 0.000 1.332 341 H CB 0.036 29.598 29.762 -0.333 0.000 1.386 341 H HN 0.070 nan 8.280 nan 0.000 0.516 342 R N 0.142 120.546 120.500 -0.160 0.000 2.081 342 R HA -0.085 4.255 4.340 0.000 0.000 0.235 342 R C 2.396 178.525 176.300 -0.286 0.000 1.131 342 R CA 0.865 56.845 56.100 -0.200 0.000 0.960 342 R CB -0.999 29.185 30.300 -0.194 0.000 0.856 342 R HN 0.249 nan 8.270 nan 0.000 0.436 343 V N 0.934 120.598 119.914 -0.416 0.000 2.282 343 V HA -0.247 3.873 4.120 0.000 0.000 0.249 343 V C 2.617 178.554 176.094 -0.262 0.000 1.057 343 V CA 1.861 63.939 62.300 -0.369 0.000 1.032 343 V CB -0.578 31.011 31.823 -0.391 0.000 0.645 343 V HN 0.031 nan 8.190 nan 0.000 0.447 344 V N 0.221 119.974 119.914 -0.270 0.000 2.255 344 V HA -0.289 3.831 4.120 0.000 0.000 0.247 344 V C 2.315 178.294 176.094 -0.192 0.000 1.051 344 V CA 2.318 64.475 62.300 -0.238 0.000 1.018 344 V CB -0.845 30.805 31.823 -0.289 0.000 0.641 344 V HN 0.557 nan 8.190 nan 0.000 0.445 345 D N -0.017 120.282 120.400 -0.169 0.000 2.116 345 D HA -0.204 4.436 4.640 0.000 0.000 0.193 345 D C 1.986 178.227 176.300 -0.099 0.000 0.998 345 D CA 1.516 55.447 54.000 -0.114 0.000 0.836 345 D CB -0.474 40.267 40.800 -0.097 0.000 0.951 345 D HN 0.367 nan 8.370 nan 0.000 0.449 346 L N 0.630 121.768 121.223 -0.141 0.000 2.012 346 L HA -0.161 4.179 4.340 0.000 0.000 0.210 346 L C 2.305 179.098 176.870 -0.129 0.000 1.073 346 L CA 1.333 56.091 54.840 -0.136 0.000 0.748 346 L CB -0.481 41.471 42.059 -0.179 0.000 0.891 346 L HN -0.111 nan 8.230 nan 0.000 0.431 347 V N 0.105 119.918 119.914 -0.168 0.000 2.255 347 V HA -0.339 3.781 4.120 0.000 0.000 0.247 347 V C 2.742 178.667 176.094 -0.282 0.000 1.051 347 V CA 2.333 64.499 62.300 -0.223 0.000 1.018 347 V CB -0.623 31.064 31.823 -0.226 0.000 0.641 347 V HN 0.490 nan 8.190 nan 0.000 0.445 348 R N -1.308 119.064 120.500 -0.212 0.000 2.103 348 R HA -0.244 4.096 4.340 0.000 0.000 0.242 348 R C 2.299 178.520 176.300 -0.132 0.000 1.142 348 R CA 2.294 58.281 56.100 -0.189 0.000 0.960 348 R CB -0.647 29.578 30.300 -0.125 0.000 0.858 348 R HN 0.637 nan 8.270 nan 0.000 0.439 349 Y N 1.168 121.365 120.300 -0.171 0.000 2.145 349 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 349 Y C 2.312 178.147 175.900 -0.108 0.000 1.145 349 Y CA 1.718 59.749 58.100 -0.116 0.000 1.148 349 Y CB -0.142 38.251 38.460 -0.111 0.000 0.981 349 Y HN -0.066 nan 8.280 nan 0.000 0.507 350 M N -0.445 119.094 119.600 -0.102 0.000 2.080 350 M HA -0.252 4.228 4.480 0.000 0.000 0.260 350 M C 2.490 178.781 176.300 -0.015 0.000 1.068 350 M CA 1.824 57.023 55.300 -0.168 0.000 1.109 350 M CB -0.580 31.868 32.600 -0.254 0.000 1.342 350 M HN 0.434 nan 8.290 nan 0.000 0.405 351 A N 0.401 123.085 122.820 -0.226 0.000 1.883 351 A HA -0.143 4.177 4.320 0.000 0.000 0.217 351 A C 2.363 179.888 177.584 -0.100 0.000 1.186 351 A CA 2.193 54.072 52.037 -0.263 0.000 0.624 351 A CB -1.141 17.528 19.000 -0.552 0.000 0.822 351 A HN 0.521 nan 8.150 nan 0.000 0.444 352 A N -0.482 122.243 122.820 -0.159 0.000 1.883 352 A HA -0.210 4.110 4.320 0.000 0.000 0.217 352 A C 2.160 179.669 177.584 -0.125 0.000 1.186 352 A CA 2.251 54.202 52.037 -0.144 0.000 0.624 352 A CB -0.477 18.410 19.000 -0.189 0.000 0.822 352 A HN 0.551 nan 8.150 nan 0.000 0.444 353 K N -0.710 119.585 120.400 -0.175 0.000 2.103 353 K HA -0.136 4.184 4.320 0.000 0.000 0.204 353 K C 1.437 178.055 176.600 0.029 0.000 1.052 353 K CA 1.403 57.629 56.287 -0.101 0.000 0.945 353 K CB -0.116 32.312 32.500 -0.120 0.000 0.722 353 K HN 0.398 nan 8.250 nan 0.000 0.443 354 D N 0.351 120.827 120.400 0.127 0.000 2.117 354 D HA -0.152 4.488 4.640 0.000 0.000 0.197 354 D C 1.748 178.096 176.300 0.081 0.000 0.987 354 D CA 1.364 55.455 54.000 0.151 0.000 0.829 354 D CB -0.107 40.856 40.800 0.271 0.000 0.961 354 D HN 0.342 nan 8.370 nan 0.000 0.460 355 A N 1.360 124.216 122.820 0.060 0.000 1.858 355 A HA -0.050 4.270 4.320 0.000 0.000 0.216 355 A C 2.377 179.966 177.584 0.009 0.000 1.190 355 A CA 2.352 54.408 52.037 0.032 0.000 0.617 355 A CB -0.897 18.111 19.000 0.014 0.000 0.827 355 A HN 0.227 nan 8.150 nan 0.000 0.443 356 A N 0.533 123.347 122.820 -0.009 0.000 1.869 356 A HA -0.206 4.114 4.320 0.000 0.000 0.218 356 A C 2.435 180.012 177.584 -0.011 0.000 1.203 356 A CA 2.890 54.917 52.037 -0.017 0.000 0.638 356 A CB -1.319 17.661 19.000 -0.033 0.000 0.831 356 A HN 1.247 nan 8.150 nan 0.000 0.450 357 S N -0.902 114.792 115.700 -0.011 0.000 2.595 357 S HA 0.214 4.684 4.470 0.000 0.000 0.235 357 S C 0.709 175.305 174.600 -0.006 0.000 0.974 357 S CA 0.757 58.949 58.200 -0.013 0.000 0.942 357 S CB -0.957 62.228 63.200 -0.025 0.000 0.766 357 S HN 1.016 nan 8.310 nan 0.000 0.536 358 S N 0.000 115.701 115.700 0.002 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.203 58.200 0.005 0.000 1.107 358 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517