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_E 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 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 P HA 0.271 nan 4.420 nan 0.000 0.263 2 P C 0.097 177.390 177.300 -0.011 0.000 1.195 2 P CA 0.227 63.309 63.100 -0.030 0.000 0.762 2 P CB 0.270 31.949 31.700 -0.035 0.000 0.799 3 I N 3.317 123.864 120.570 -0.039 0.000 2.683 3 I HA -0.035 4.135 4.170 -0.000 0.000 0.286 3 I C 0.978 177.117 176.117 0.038 0.000 1.175 3 I CA 0.202 61.490 61.300 -0.019 0.000 1.429 3 I CB 0.199 38.109 38.000 -0.149 0.000 1.371 3 I HN 0.086 nan 8.210 nan 0.000 0.569 4 K N 7.366 127.839 120.400 0.122 0.000 2.250 4 K HA 0.367 4.687 4.320 -0.000 0.000 0.280 4 K C -0.479 176.192 176.600 0.118 0.000 1.098 4 K CA -0.302 56.051 56.287 0.110 0.000 0.916 4 K CB 0.963 33.521 32.500 0.096 0.000 1.209 4 K HN 0.520 nan 8.250 nan 0.000 0.461 5 V N -1.002 118.954 119.914 0.070 0.000 2.960 5 V HA 0.967 5.087 4.120 -0.000 0.000 0.315 5 V C 0.103 176.185 176.094 -0.020 0.000 1.087 5 V CA -0.949 61.359 62.300 0.015 0.000 0.982 5 V CB 2.097 33.924 31.823 0.007 0.000 1.039 5 V HN 0.623 nan 8.190 nan 0.000 0.437 6 G N 2.818 111.518 108.800 -0.167 0.000 2.591 6 G HA2 0.685 4.645 3.960 -0.000 0.000 0.306 6 G HA3 0.685 4.645 3.960 -0.000 0.000 0.306 6 G C -1.176 173.658 174.900 -0.110 0.000 1.334 6 G CA -0.758 44.268 45.100 -0.124 0.000 0.981 6 G HN 0.687 nan 8.290 nan 0.000 0.491 7 I N 2.054 122.677 120.570 0.088 0.000 2.330 7 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 7 I C -0.476 175.782 176.117 0.236 0.000 1.001 7 I CA -0.983 60.389 61.300 0.120 0.000 1.193 7 I CB 1.322 39.426 38.000 0.173 0.000 1.345 7 I HN 0.386 nan 8.210 nan 0.000 0.461 8 N N 4.960 123.802 118.700 0.236 0.000 2.414 8 N HA 0.546 5.286 4.740 -0.000 0.000 0.256 8 N C -0.029 175.647 175.510 0.276 0.000 1.029 8 N CA 0.382 53.643 53.050 0.352 0.000 0.948 8 N CB 1.024 39.799 38.487 0.480 0.000 1.102 8 N HN 0.876 nan 8.380 nan 0.000 0.496 9 G N 2.755 111.711 108.800 0.259 0.000 3.409 9 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.686 9 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.686 9 G C -0.930 174.120 174.900 0.250 0.000 1.017 9 G CA -0.745 44.490 45.100 0.224 0.000 0.854 9 G HN 0.488 nan 8.290 nan 0.000 0.508 10 F N 3.890 123.834 119.950 -0.010 0.000 2.664 10 F HA 0.565 5.092 4.527 -0.000 0.000 0.322 10 F C 1.082 176.856 175.800 -0.043 0.000 1.324 10 F CA 0.046 57.964 58.000 -0.137 0.000 1.154 10 F CB 0.310 39.021 39.000 -0.481 0.000 1.236 10 F HN 0.742 nan 8.300 nan 0.000 0.532 11 G N 0.760 109.555 108.800 -0.008 0.000 2.782 11 G HA2 0.193 4.153 3.960 -0.000 0.000 0.201 11 G HA3 0.193 4.153 3.960 -0.000 0.000 0.201 11 G C 1.044 175.894 174.900 -0.084 0.000 1.374 11 G CA -0.338 44.766 45.100 0.006 0.000 1.039 11 G HN 0.084 nan 8.290 nan 0.000 0.576 12 R N -0.535 119.964 120.500 -0.002 0.000 2.097 12 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 12 R C 2.516 178.810 176.300 -0.011 0.000 1.135 12 R CA 1.256 57.362 56.100 0.009 0.000 0.934 12 R CB -1.016 29.327 30.300 0.072 0.000 0.846 12 R HN 0.513 nan 8.270 nan 0.000 0.431 13 I N -0.280 120.304 120.570 0.024 0.000 2.163 13 I HA -0.149 4.021 4.170 -0.000 0.000 0.243 13 I C 2.452 178.558 176.117 -0.018 0.000 1.085 13 I CA 1.657 62.985 61.300 0.047 0.000 1.347 13 I CB -2.023 36.033 38.000 0.093 0.000 1.044 13 I HN 0.206 nan 8.210 nan 0.000 0.408 14 G N 1.346 110.109 108.800 -0.061 0.000 2.514 14 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 14 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 14 G C 1.908 176.631 174.900 -0.295 0.000 1.198 14 G CA 0.691 45.727 45.100 -0.106 0.000 0.780 14 G HN 0.333 nan 8.290 nan 0.000 0.565 15 R N -0.657 119.474 120.500 -0.615 0.000 2.080 15 R HA -0.018 4.322 4.340 -0.000 0.000 0.236 15 R C 2.800 178.993 176.300 -0.177 0.000 1.137 15 R CA 1.481 57.201 56.100 -0.634 0.000 0.943 15 R CB -0.494 29.454 30.300 -0.588 0.000 0.846 15 R HN 0.251 nan 8.270 nan 0.000 0.431 16 M N 0.479 120.008 119.600 -0.120 0.000 2.116 16 M HA -0.209 4.271 4.480 -0.000 0.000 0.255 16 M C 2.405 178.598 176.300 -0.179 0.000 1.075 16 M CA 1.641 56.890 55.300 -0.084 0.000 1.087 16 M CB -0.853 31.736 32.600 -0.019 0.000 1.340 16 M HN 0.048 nan 8.290 nan 0.000 0.402 17 V N -0.366 119.468 119.914 -0.133 0.000 2.307 17 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 17 V C 2.179 178.194 176.094 -0.131 0.000 1.045 17 V CA 1.844 64.048 62.300 -0.160 0.000 1.024 17 V CB -0.884 30.891 31.823 -0.080 0.000 0.651 17 V HN 0.291 nan 8.190 nan 0.000 0.449 18 F N 1.152 121.013 119.950 -0.148 0.000 2.095 18 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 18 F C 2.568 178.272 175.800 -0.160 0.000 1.104 18 F CA 1.986 59.934 58.000 -0.086 0.000 1.232 18 F CB -0.532 38.523 39.000 0.091 0.000 0.987 18 F HN 0.192 nan 8.300 nan 0.000 0.475 19 Q N 0.193 119.875 119.800 -0.197 0.000 2.061 19 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 19 Q C 2.456 178.230 176.000 -0.377 0.000 0.984 19 Q CA 1.697 57.372 55.803 -0.212 0.000 0.846 19 Q CB -0.765 28.015 28.738 0.070 0.000 0.902 19 Q HN 0.534 nan 8.270 nan 0.000 0.421 20 A N 0.917 123.407 122.820 -0.551 0.000 1.978 20 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 20 A C 2.023 179.204 177.584 -0.671 0.000 1.170 20 A CA 1.216 52.708 52.037 -0.909 0.000 0.636 20 A CB -0.612 17.697 19.000 -1.151 0.000 0.810 20 A HN 0.317 nan 8.150 nan 0.000 0.448 21 I N -0.903 119.345 120.570 -0.536 0.000 2.193 21 I HA -0.264 3.905 4.170 -0.000 0.000 0.240 21 I C 2.444 178.287 176.117 -0.456 0.000 1.084 21 I CA 1.063 62.093 61.300 -0.449 0.000 1.365 21 I CB -0.509 37.249 38.000 -0.404 0.000 1.064 21 I HN 0.371 nan 8.210 nan 0.000 0.410 22 C N 0.557 119.466 119.300 -0.652 0.000 2.413 22 C HA -0.204 4.255 4.460 -0.000 0.000 0.277 22 C C 2.542 177.328 174.990 -0.340 0.000 1.265 22 C CA 1.179 59.780 59.018 -0.694 0.000 1.752 22 C CB -1.112 25.791 27.740 -1.395 0.000 1.998 22 C HN 0.567 nan 8.230 nan 0.000 0.489 23 D N 0.318 120.611 120.400 -0.178 0.000 2.117 23 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 23 D C 2.112 178.436 176.300 0.040 0.000 0.987 23 D CA 1.238 55.293 54.000 0.090 0.000 0.829 23 D CB -0.256 40.657 40.800 0.188 0.000 0.961 23 D HN 0.551 nan 8.370 nan 0.000 0.460 24 Q N -0.870 118.888 119.800 -0.069 0.000 2.482 24 Q HA 0.150 4.490 4.340 -0.000 0.000 0.209 24 Q C 1.138 177.106 176.000 -0.055 0.000 0.961 24 Q CA 0.499 56.280 55.803 -0.037 0.000 0.945 24 Q CB 0.311 29.000 28.738 -0.082 0.000 1.012 24 Q HN 0.433 nan 8.270 nan 0.000 0.515 25 G N 0.627 109.380 108.800 -0.077 0.000 2.179 25 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.257 25 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.257 25 G C 0.433 175.268 174.900 -0.108 0.000 1.010 25 G CA 0.157 45.212 45.100 -0.075 0.000 0.736 25 G HN 0.266 nan 8.290 nan 0.000 0.513 26 L N -0.241 120.890 121.223 -0.152 0.000 2.209 26 L HA 0.400 4.740 4.340 -0.000 0.000 0.207 26 L C 1.767 178.521 176.870 -0.193 0.000 1.094 26 L CA 0.159 54.904 54.840 -0.159 0.000 0.790 26 L CB -0.477 41.478 42.059 -0.172 0.000 0.932 26 L HN 0.464 nan 8.230 nan 0.000 0.447 27 I N 0.907 121.333 120.570 -0.241 0.000 3.015 27 I HA 0.185 4.355 4.170 -0.000 0.000 0.309 27 I C 1.409 177.348 176.117 -0.296 0.000 1.229 27 I CA 1.148 62.281 61.300 -0.280 0.000 1.430 27 I CB -0.345 37.478 38.000 -0.294 0.000 1.347 27 I HN 0.470 nan 8.210 nan 0.000 0.544 28 G N 3.945 112.457 108.800 -0.480 0.000 3.206 28 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.217 28 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.217 28 G C 0.929 175.693 174.900 -0.227 0.000 1.350 28 G CA 1.061 45.882 45.100 -0.465 0.000 0.836 28 G HN 0.961 nan 8.290 nan 0.000 0.548 29 T N -1.608 112.852 114.554 -0.156 0.000 2.643 29 T HA 0.167 4.517 4.350 -0.000 0.000 0.256 29 T C 1.872 176.514 174.700 -0.098 0.000 1.061 29 T CA 1.920 63.961 62.100 -0.099 0.000 1.163 29 T CB -0.232 68.591 68.868 -0.075 0.000 0.865 29 T HN 0.346 nan 8.240 nan 0.000 0.407 30 E N 0.836 120.970 120.200 -0.109 0.000 2.086 30 E HA 0.280 4.630 4.350 -0.000 0.000 0.190 30 E C 0.797 177.327 176.600 -0.117 0.000 0.975 30 E CA 0.443 56.781 56.400 -0.103 0.000 0.813 30 E CB 0.190 29.828 29.700 -0.103 0.000 0.768 30 E HN 0.586 nan 8.360 nan 0.000 0.457 31 I N 1.271 121.754 120.570 -0.145 0.000 2.530 31 I HA 0.167 4.337 4.170 -0.000 0.000 0.297 31 I C -0.391 175.631 176.117 -0.157 0.000 1.011 31 I CA -0.699 60.520 61.300 -0.135 0.000 1.107 31 I CB 1.962 39.878 38.000 -0.140 0.000 1.285 31 I HN -0.227 nan 8.210 nan 0.000 0.436 32 D N 6.191 126.547 120.400 -0.075 0.000 2.462 32 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 32 D C -0.687 175.702 176.300 0.149 0.000 1.117 32 D CA -0.379 53.614 54.000 -0.012 0.000 0.900 32 D CB 1.328 42.165 40.800 0.061 0.000 1.039 32 D HN 0.085 nan 8.370 nan 0.000 0.516 33 V N 4.983 125.035 119.914 0.230 0.000 2.359 33 V HA -0.025 4.095 4.120 -0.000 0.000 0.248 33 V C 1.939 178.181 176.094 0.247 0.000 1.091 33 V CA -0.172 62.279 62.300 0.251 0.000 1.103 33 V CB 0.520 32.569 31.823 0.376 0.000 1.176 33 V HN 0.392 nan 8.190 nan 0.000 0.488 34 V N 3.830 123.848 119.914 0.173 0.000 2.295 34 V HA -0.033 4.087 4.120 -0.000 0.000 0.246 34 V C 1.101 177.237 176.094 0.069 0.000 1.049 34 V CA 2.068 64.442 62.300 0.124 0.000 1.024 34 V CB -0.422 31.481 31.823 0.133 0.000 0.648 34 V HN 0.940 nan 8.190 nan 0.000 0.447 35 A N -1.081 121.794 122.820 0.091 0.000 2.610 35 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 35 A C -1.160 176.438 177.584 0.023 0.000 1.086 35 A CA 0.091 52.145 52.037 0.029 0.000 0.677 35 A CB 1.831 20.870 19.000 0.065 0.000 1.278 35 A HN 0.781 nan 8.150 nan 0.000 0.414 36 V N -1.130 118.710 119.914 -0.125 0.000 2.680 36 V HA 0.901 5.021 4.120 -0.000 0.000 0.309 36 V C -0.676 175.364 176.094 -0.089 0.000 1.052 36 V CA -0.744 61.448 62.300 -0.180 0.000 0.908 36 V CB 1.229 32.612 31.823 -0.734 0.000 1.001 36 V HN 0.948 nan 8.190 nan 0.000 0.431 37 V N 3.641 123.588 119.914 0.056 0.000 2.581 37 V HA 0.760 4.880 4.120 -0.000 0.000 0.303 37 V C -0.406 175.768 176.094 0.133 0.000 1.041 37 V CA -0.089 62.261 62.300 0.082 0.000 0.907 37 V CB 1.496 33.391 31.823 0.119 0.000 0.994 37 V HN 1.188 nan 8.190 nan 0.000 0.442 38 D N 2.513 123.006 120.400 0.155 0.000 2.742 38 D HA 0.171 4.811 4.640 -0.000 0.000 0.262 38 D C 0.571 176.988 176.300 0.196 0.000 1.240 38 D CA -0.542 53.591 54.000 0.222 0.000 0.752 38 D CB 1.874 42.881 40.800 0.344 0.000 1.290 38 D HN 0.288 nan 8.370 nan 0.000 0.420 39 M N 0.165 119.875 119.600 0.184 0.000 2.337 39 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 39 M C 1.107 177.476 176.300 0.116 0.000 1.067 39 M CA 1.316 56.694 55.300 0.130 0.000 1.074 39 M CB -1.061 31.610 32.600 0.118 0.000 1.395 39 M HN 0.245 nan 8.290 nan 0.000 0.431 40 S N -0.296 115.506 115.700 0.171 0.000 2.568 40 S HA 0.456 4.925 4.470 -0.000 0.000 0.293 40 S C 0.537 175.194 174.600 0.095 0.000 1.089 40 S CA -0.474 57.778 58.200 0.087 0.000 0.945 40 S CB 1.699 64.916 63.200 0.029 0.000 1.077 40 S HN 0.373 nan 8.310 nan 0.000 0.485 41 T N 0.118 114.655 114.554 -0.028 0.000 3.252 41 T HA 0.294 4.644 4.350 -0.000 0.000 0.286 41 T C 0.100 174.705 174.700 -0.157 0.000 1.013 41 T CA -0.474 61.618 62.100 -0.014 0.000 0.914 41 T CB -0.489 68.385 68.868 0.009 0.000 1.131 41 T HN 0.458 nan 8.240 nan 0.000 0.529 42 N N 2.022 120.515 118.700 -0.345 0.000 2.605 42 N HA 0.272 5.012 4.740 -0.000 0.000 0.282 42 N C 1.483 176.753 175.510 -0.400 0.000 1.206 42 N CA 0.319 53.186 53.050 -0.305 0.000 1.074 42 N CB 0.617 38.959 38.487 -0.240 0.000 1.434 42 N HN 0.508 nan 8.380 nan 0.000 0.506 43 A N 3.642 126.372 122.820 -0.150 0.000 1.948 43 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 43 A C 1.931 179.564 177.584 0.081 0.000 1.177 43 A CA 1.339 53.394 52.037 0.029 0.000 0.636 43 A CB -0.282 18.759 19.000 0.068 0.000 0.815 43 A HN 0.739 nan 8.150 nan 0.000 0.449 44 E N -1.681 118.552 120.200 0.055 0.000 2.058 44 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 44 E C 1.929 178.651 176.600 0.203 0.000 0.997 44 E CA 1.638 58.109 56.400 0.119 0.000 0.801 44 E CB -0.358 29.393 29.700 0.085 0.000 0.746 44 E HN 0.795 nan 8.360 nan 0.000 0.450 45 Y N 0.716 121.018 120.300 0.004 0.000 2.181 45 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 45 Y C 1.947 178.025 175.900 0.297 0.000 1.146 45 Y CA 1.200 59.357 58.100 0.096 0.000 1.164 45 Y CB -0.353 38.074 38.460 -0.055 0.000 0.982 45 Y HN -0.065 nan 8.280 nan 0.000 0.515 46 F N -0.024 120.024 119.950 0.163 0.000 2.095 46 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 46 F C 2.707 178.591 175.800 0.139 0.000 1.104 46 F CA 1.009 59.097 58.000 0.145 0.000 1.232 46 F CB -1.634 37.502 39.000 0.226 0.000 0.987 46 F HN 0.122 nan 8.300 nan 0.000 0.475 47 A N -0.457 122.577 122.820 0.357 0.000 1.892 47 A HA -0.314 4.005 4.320 -0.000 0.000 0.218 47 A C 2.191 179.901 177.584 0.209 0.000 1.188 47 A CA 2.019 54.215 52.037 0.265 0.000 0.631 47 A CB -1.715 17.419 19.000 0.225 0.000 0.822 47 A HN 0.492 nan 8.150 nan 0.000 0.447 48 Y N 0.425 120.796 120.300 0.118 0.000 2.097 48 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 48 Y C 2.470 178.431 175.900 0.101 0.000 1.152 48 Y CA 2.385 60.571 58.100 0.142 0.000 1.136 48 Y CB -0.682 37.873 38.460 0.157 0.000 0.975 48 Y HN 0.449 nan 8.280 nan 0.000 0.498 49 Q N -0.499 119.191 119.800 -0.184 0.000 2.181 49 Q HA -0.217 4.122 4.340 -0.000 0.000 0.205 49 Q C 2.282 178.208 176.000 -0.122 0.000 0.980 49 Q CA 2.050 57.698 55.803 -0.258 0.000 0.862 49 Q CB -0.154 28.482 28.738 -0.171 0.000 0.905 49 Q HN 0.601 nan 8.270 nan 0.000 0.429 50 M N -0.219 119.380 119.600 -0.001 0.000 2.160 50 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 50 M C 1.666 177.944 176.300 -0.037 0.000 1.073 50 M CA 1.251 56.592 55.300 0.069 0.000 1.142 50 M CB 0.022 32.767 32.600 0.241 0.000 1.358 50 M HN -0.049 nan 8.290 nan 0.000 0.422 51 K N -0.464 119.843 120.400 -0.155 0.000 2.504 51 K HA -0.042 4.278 4.320 -0.000 0.000 0.195 51 K C -0.248 175.962 176.600 -0.650 0.000 1.036 51 K CA 0.621 56.677 56.287 -0.385 0.000 0.984 51 K CB 0.017 32.246 32.500 -0.452 0.000 0.788 51 K HN 0.346 nan 8.250 nan 0.000 0.488 52 H N 0.399 119.363 119.070 -0.177 0.000 2.917 52 H HA 0.184 4.740 4.556 -0.000 0.000 0.279 52 H C -1.326 173.904 175.328 -0.163 0.000 1.211 52 H CA -0.687 55.241 56.048 -0.201 0.000 1.534 52 H CB 0.692 30.240 29.762 -0.356 0.000 1.581 52 H HN 0.006 nan 8.280 nan 0.000 0.510 53 D N 1.506 121.913 120.400 0.011 0.000 2.308 53 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 53 D C 0.905 177.203 176.300 -0.004 0.000 1.059 53 D CA -0.367 53.645 54.000 0.019 0.000 0.830 53 D CB 1.866 42.709 40.800 0.073 0.000 1.161 53 D HN 0.303 nan 8.370 nan 0.000 0.494 54 T N 2.058 116.605 114.554 -0.011 0.000 2.746 54 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 54 T C 1.798 176.444 174.700 -0.089 0.000 1.039 54 T CA 0.930 63.012 62.100 -0.030 0.000 1.142 54 T CB 0.287 69.150 68.868 -0.007 0.000 0.866 54 T HN 0.280 nan 8.240 nan 0.000 0.444 55 V N 0.385 120.201 119.914 -0.163 0.000 2.436 55 V HA -0.001 4.119 4.120 -0.000 0.000 0.240 55 V C 2.102 177.936 176.094 -0.434 0.000 1.040 55 V CA 0.982 63.081 62.300 -0.335 0.000 1.052 55 V CB -0.383 31.137 31.823 -0.506 0.000 0.707 55 V HN 0.495 nan 8.190 nan 0.000 0.469 56 H N 0.266 119.278 119.070 -0.096 0.000 2.548 56 H HA 0.346 4.902 4.556 -0.000 0.000 0.265 56 H C 1.444 176.661 175.328 -0.184 0.000 0.969 56 H CA 0.842 56.767 56.048 -0.205 0.000 1.155 56 H CB -0.005 29.637 29.762 -0.200 0.000 1.394 56 H HN 0.498 nan 8.280 nan 0.000 0.570 57 G N 1.376 110.143 108.800 -0.054 0.000 2.553 57 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 57 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 57 G C -0.205 174.664 174.900 -0.053 0.000 1.277 57 G CA -0.278 44.788 45.100 -0.057 0.000 0.910 57 G HN 0.382 nan 8.290 nan 0.000 0.576 58 R N 2.004 122.456 120.500 -0.080 0.000 2.441 58 R HA 0.553 4.893 4.340 -0.000 0.000 0.284 58 R C -1.537 174.654 176.300 -0.183 0.000 1.070 58 R CA -0.706 55.318 56.100 -0.128 0.000 1.047 58 R CB 0.763 30.997 30.300 -0.111 0.000 1.016 58 R HN 0.580 nan 8.270 nan 0.000 0.477 59 P HA 0.103 nan 4.420 nan 0.000 0.278 59 P C -0.779 176.175 177.300 -0.577 0.000 1.238 59 P CA -0.362 62.378 63.100 -0.600 0.000 0.794 59 P CB 1.023 32.042 31.700 -1.135 0.000 0.955 60 K N 1.390 121.521 120.400 -0.450 0.000 2.525 60 K HA 0.053 4.373 4.320 -0.000 0.000 0.192 60 K C 0.659 177.195 176.600 -0.106 0.000 1.029 60 K CA 0.543 56.724 56.287 -0.177 0.000 1.029 60 K CB -0.775 31.721 32.500 -0.006 0.000 0.814 60 K HN 0.604 nan 8.250 nan 0.000 0.503 61 Y N -1.195 119.113 120.300 0.014 0.000 2.621 61 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 61 Y C 0.288 176.202 175.900 0.024 0.000 1.074 61 Y CA -1.764 56.345 58.100 0.015 0.000 1.149 61 Y CB 0.082 38.545 38.460 0.005 0.000 1.302 61 Y HN -0.140 nan 8.280 nan 0.000 0.501 62 T N -0.344 114.358 114.554 0.247 0.000 2.837 62 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 62 T C -0.862 173.990 174.700 0.253 0.000 0.984 62 T CA -0.698 61.505 62.100 0.171 0.000 1.049 62 T CB 1.192 70.129 68.868 0.116 0.000 0.947 62 T HN 0.615 nan 8.240 nan 0.000 0.472 63 V N 2.708 122.745 119.914 0.206 0.000 2.525 63 V HA 0.602 4.722 4.120 -0.000 0.000 0.299 63 V C -0.309 175.883 176.094 0.162 0.000 1.034 63 V CA -0.694 61.744 62.300 0.230 0.000 0.863 63 V CB 1.454 33.450 31.823 0.288 0.000 0.999 63 V HN 1.067 nan 8.190 nan 0.000 0.423 64 E N 3.334 123.624 120.200 0.150 0.000 2.314 64 E HA 0.777 5.127 4.350 -0.000 0.000 0.272 64 E C -0.946 175.721 176.600 0.113 0.000 0.884 64 E CA -0.750 55.722 56.400 0.120 0.000 0.753 64 E CB 2.351 32.108 29.700 0.095 0.000 1.213 64 E HN 0.800 nan 8.360 nan 0.000 0.432 65 A N 2.880 125.763 122.820 0.105 0.000 2.309 65 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 65 A C -0.245 177.375 177.584 0.061 0.000 1.165 65 A CA -0.364 51.726 52.037 0.089 0.000 0.821 65 A CB 0.661 19.718 19.000 0.095 0.000 1.102 65 A HN 0.502 nan 8.150 nan 0.000 0.500 66 V N -0.350 119.591 119.914 0.045 0.000 3.167 66 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 66 V C -0.685 175.420 176.094 0.018 0.000 1.207 66 V CA -1.260 61.059 62.300 0.030 0.000 1.059 66 V CB 1.730 33.569 31.823 0.027 0.000 1.079 66 V HN 0.791 nan 8.190 nan 0.000 0.446 67 K N 0.969 121.377 120.400 0.012 0.000 2.159 67 K HA 0.454 4.774 4.320 -0.000 0.000 0.266 67 K C 1.103 177.704 176.600 0.001 0.000 0.975 67 K CA 0.164 56.454 56.287 0.005 0.000 0.865 67 K CB 1.845 34.348 32.500 0.004 0.000 1.087 67 K HN 0.914 nan 8.250 nan 0.000 0.446 68 S N 0.671 116.369 115.700 -0.004 0.000 2.402 68 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 68 S C 0.620 175.217 174.600 -0.004 0.000 1.021 68 S CA 0.434 58.630 58.200 -0.007 0.000 0.974 68 S CB 0.091 63.285 63.200 -0.011 0.000 0.800 68 S HN 0.387 nan 8.310 nan 0.000 0.484 69 S N 1.999 117.697 115.700 -0.004 0.000 2.575 69 S HA 0.459 4.929 4.470 -0.000 0.000 0.278 69 S C -2.389 172.210 174.600 -0.001 0.000 1.139 69 S CA -1.228 56.971 58.200 -0.003 0.000 0.954 69 S CB 2.316 65.513 63.200 -0.004 0.000 1.054 69 S HN 0.106 nan 8.310 nan 0.000 0.483 70 P HA -0.088 nan 4.420 nan 0.000 0.227 70 P C 0.707 178.006 177.300 -0.000 0.000 1.145 70 P CA 0.921 64.022 63.100 0.002 0.000 0.769 70 P CB -0.084 31.618 31.700 0.003 0.000 0.769 71 S N -0.517 115.182 115.700 -0.002 0.000 2.501 71 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 71 S C 1.273 175.870 174.600 -0.005 0.000 0.997 71 S CA -0.011 58.187 58.200 -0.004 0.000 0.919 71 S CB -0.952 62.245 63.200 -0.004 0.000 0.778 71 S HN 0.176 nan 8.310 nan 0.000 0.523 72 V N 2.233 122.144 119.914 -0.006 0.000 2.715 72 V HA 0.247 4.367 4.120 -0.000 0.000 0.299 72 V C 1.615 177.704 176.094 -0.008 0.000 1.054 72 V CA -0.533 61.762 62.300 -0.008 0.000 1.077 72 V CB 0.781 32.599 31.823 -0.009 0.000 0.972 72 V HN 0.292 nan 8.190 nan 0.000 0.484 73 E N 3.620 123.813 120.200 -0.011 0.000 2.046 73 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 73 E C 0.907 177.500 176.600 -0.013 0.000 0.982 73 E CA 1.605 57.998 56.400 -0.012 0.000 0.800 73 E CB -0.687 29.004 29.700 -0.015 0.000 0.756 73 E HN 1.012 nan 8.360 nan 0.000 0.449 74 T N -1.574 112.970 114.554 -0.016 0.000 2.861 74 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 74 T C -0.077 174.614 174.700 -0.015 0.000 1.003 74 T CA -0.440 61.650 62.100 -0.018 0.000 0.977 74 T CB 1.989 70.838 68.868 -0.031 0.000 0.996 74 T HN 0.376 nan 8.240 nan 0.000 0.448 75 A N 2.832 125.648 122.820 -0.006 0.000 2.603 75 A HA 0.320 4.640 4.320 -0.000 0.000 0.235 75 A C 1.021 178.599 177.584 -0.009 0.000 1.035 75 A CA 0.386 52.424 52.037 0.002 0.000 0.755 75 A CB -0.197 18.814 19.000 0.019 0.000 0.954 75 A HN 1.004 nan 8.150 nan 0.000 0.511 76 D N 0.432 120.830 120.400 -0.004 0.000 2.556 76 D HA 0.244 4.884 4.640 -0.000 0.000 0.237 76 D C -0.480 175.821 176.300 0.001 0.000 1.296 76 D CA 0.038 54.035 54.000 -0.006 0.000 0.807 76 D CB -0.322 40.471 40.800 -0.012 0.000 1.084 76 D HN 0.195 nan 8.370 nan 0.000 0.510 77 V N 0.894 120.812 119.914 0.007 0.000 2.709 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.308 77 V C -0.950 175.154 176.094 0.017 0.000 1.062 77 V CA -0.920 61.379 62.300 -0.003 0.000 0.901 77 V CB 2.345 34.161 31.823 -0.012 0.000 1.003 77 V HN 0.013 nan 8.190 nan 0.000 0.425 78 L N 4.628 125.850 121.223 -0.001 0.000 2.307 78 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 78 L C -0.420 176.475 176.870 0.042 0.000 1.023 78 L CA -0.083 54.776 54.840 0.032 0.000 0.810 78 L CB 1.875 43.920 42.059 -0.023 0.000 1.231 78 L HN 0.493 nan 8.230 nan 0.000 0.423 79 V N 5.376 125.343 119.914 0.088 0.000 2.407 79 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 79 V C -0.525 175.661 176.094 0.153 0.000 1.018 79 V CA -0.716 61.641 62.300 0.094 0.000 0.842 79 V CB 1.797 33.662 31.823 0.069 0.000 0.996 79 V HN 0.407 nan 8.190 nan 0.000 0.426 80 V N 5.193 125.218 119.914 0.186 0.000 2.376 80 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 80 V C 0.412 176.587 176.094 0.134 0.000 1.015 80 V CA -0.696 61.712 62.300 0.180 0.000 0.834 80 V CB 1.353 33.283 31.823 0.179 0.000 1.001 80 V HN 0.985 nan 8.190 nan 0.000 0.428 81 N N 4.429 123.203 118.700 0.123 0.000 2.721 81 N HA -0.228 4.511 4.740 -0.000 0.000 0.249 81 N C 1.193 176.761 175.510 0.097 0.000 1.072 81 N CA 1.560 54.668 53.050 0.097 0.000 0.710 81 N CB -1.016 37.507 38.487 0.060 0.000 0.993 81 N HN 1.446 nan 8.380 nan 0.000 0.547 82 G N -1.364 107.499 108.800 0.105 0.000 2.268 82 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.240 82 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.240 82 G C -0.071 174.905 174.900 0.126 0.000 1.010 82 G CA 0.627 45.785 45.100 0.097 0.000 0.618 82 G HN 0.803 nan 8.290 nan 0.000 0.516 83 H N 1.678 120.774 119.070 0.043 0.000 2.610 83 H HA 0.699 5.255 4.556 -0.000 0.000 0.336 83 H C 0.735 176.100 175.328 0.063 0.000 1.087 83 H CA -0.110 55.966 56.048 0.047 0.000 1.405 83 H CB 0.413 30.201 29.762 0.043 0.000 1.460 83 H HN 0.335 nan 8.280 nan 0.000 0.538 84 R N 4.390 124.641 120.500 -0.415 0.000 2.312 84 R HA 0.358 4.698 4.340 -0.000 0.000 0.311 84 R C -0.828 175.265 176.300 -0.343 0.000 1.004 84 R CA -0.843 55.097 56.100 -0.267 0.000 0.902 84 R CB 0.846 31.044 30.300 -0.171 0.000 1.073 84 R HN 0.495 nan 8.270 nan 0.000 0.457 85 I N 3.324 123.800 120.570 -0.158 0.000 2.410 85 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 85 I C -0.031 176.015 176.117 -0.117 0.000 1.009 85 I CA -0.557 60.663 61.300 -0.134 0.000 1.111 85 I CB 1.514 39.428 38.000 -0.144 0.000 1.262 85 I HN 0.162 nan 8.210 nan 0.000 0.443 86 K N 3.981 124.327 120.400 -0.090 0.000 2.350 86 K HA 0.277 4.596 4.320 -0.000 0.000 0.279 86 K C -0.832 175.719 176.600 -0.081 0.000 1.027 86 K CA -0.167 56.082 56.287 -0.064 0.000 0.969 86 K CB 0.919 33.397 32.500 -0.037 0.000 0.954 86 K HN 0.587 nan 8.250 nan 0.000 0.474 87 C N 4.057 123.327 119.300 -0.049 0.000 2.176 87 C HA 0.266 4.726 4.460 -0.000 0.000 0.329 87 C C 0.480 175.467 174.990 -0.004 0.000 1.113 87 C CA -1.035 57.970 59.018 -0.021 0.000 1.562 87 C CB -0.490 27.299 27.740 0.082 0.000 2.040 87 C HN 0.382 nan 8.230 nan 0.000 0.460 88 V N 3.444 123.344 119.914 -0.025 0.000 2.686 88 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 88 V C 0.352 176.438 176.094 -0.013 0.000 1.057 88 V CA -0.496 61.781 62.300 -0.039 0.000 1.012 88 V CB 1.336 33.101 31.823 -0.096 0.000 1.006 88 V HN 0.742 nan 8.190 nan 0.000 0.477 89 K N 3.305 123.692 120.400 -0.021 0.000 2.326 89 K HA 0.514 4.834 4.320 -0.000 0.000 0.275 89 K C 0.124 176.721 176.600 -0.006 0.000 1.018 89 K CA 0.266 56.553 56.287 0.001 0.000 0.962 89 K CB 0.778 33.272 32.500 -0.009 0.000 0.953 89 K HN 0.873 nan 8.250 nan 0.000 0.475 90 A N 3.650 126.492 122.820 0.037 0.000 2.406 90 A HA 0.264 4.584 4.320 -0.000 0.000 0.243 90 A C -0.564 177.038 177.584 0.030 0.000 1.082 90 A CA -0.092 51.978 52.037 0.055 0.000 0.786 90 A CB 0.267 19.328 19.000 0.102 0.000 1.029 90 A HN 0.711 nan 8.150 nan 0.000 0.495 91 Q N -0.403 119.423 119.800 0.044 0.000 2.451 91 Q HA 0.356 4.696 4.340 -0.000 0.000 0.281 91 Q C 0.679 176.729 176.000 0.082 0.000 1.099 91 Q CA -0.812 55.006 55.803 0.025 0.000 0.806 91 Q CB 1.771 30.485 28.738 -0.040 0.000 1.419 91 Q HN 0.841 nan 8.270 nan 0.000 0.427 92 R N 0.521 121.060 120.500 0.065 0.000 2.061 92 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 92 R C 0.492 176.863 176.300 0.119 0.000 1.140 92 R CA 1.114 57.279 56.100 0.109 0.000 0.940 92 R CB -0.063 30.276 30.300 0.066 0.000 0.839 92 R HN 0.511 nan 8.270 nan 0.000 0.429 93 N N 0.657 119.356 118.700 -0.001 0.000 2.425 93 N HA 0.116 4.856 4.740 -0.000 0.000 0.268 93 N C -2.170 173.206 175.510 -0.223 0.000 0.991 93 N CA -1.883 51.097 53.050 -0.116 0.000 0.931 93 N CB 1.762 40.196 38.487 -0.089 0.000 1.130 93 N HN -0.265 nan 8.380 nan 0.000 0.493 94 P HA -0.193 nan 4.420 nan 0.000 0.217 94 P C 0.646 177.781 177.300 -0.276 0.000 1.151 94 P CA 1.455 64.236 63.100 -0.531 0.000 0.849 94 P CB 0.135 31.126 31.700 -1.182 0.000 0.787 95 A N -0.494 122.192 122.820 -0.225 0.000 2.076 95 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 95 A C 1.721 179.244 177.584 -0.101 0.000 1.160 95 A CA 1.714 53.682 52.037 -0.114 0.000 0.653 95 A CB -1.072 17.870 19.000 -0.096 0.000 0.801 95 A HN 0.141 nan 8.150 nan 0.000 0.455 96 D N -0.502 119.822 120.400 -0.127 0.000 2.340 96 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 96 D C 0.148 176.344 176.300 -0.174 0.000 1.039 96 D CA 0.140 54.070 54.000 -0.116 0.000 0.866 96 D CB 0.061 40.807 40.800 -0.090 0.000 0.913 96 D HN 0.393 nan 8.370 nan 0.000 0.523 97 L N 2.373 123.439 121.223 -0.262 0.000 2.349 97 L HA 0.171 4.511 4.340 -0.000 0.000 0.275 97 L C -1.441 175.142 176.870 -0.478 0.000 1.115 97 L CA -1.477 53.062 54.840 -0.503 0.000 0.820 97 L CB 0.857 42.386 42.059 -0.883 0.000 1.135 97 L HN -0.238 nan 8.230 nan 0.000 0.445 98 P HA -0.075 nan 4.420 nan 0.000 0.269 98 P C 0.757 178.001 177.300 -0.094 0.000 1.601 98 P CA 0.234 63.205 63.100 -0.216 0.000 0.831 98 P CB -0.157 31.441 31.700 -0.170 0.000 1.688 99 W N 0.944 122.256 121.300 0.020 0.000 2.317 99 W HA -0.171 4.489 4.660 -0.000 0.000 0.318 99 W C 2.608 179.129 176.519 0.003 0.000 1.227 99 W CA 0.983 58.339 57.345 0.018 0.000 1.269 99 W CB -1.287 28.191 29.460 0.029 0.000 1.155 99 W HN 0.119 nan 8.180 nan 0.000 0.484 100 G N 0.405 109.352 108.800 0.245 0.000 2.418 100 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 100 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 100 G C 1.389 176.343 174.900 0.090 0.000 1.158 100 G CA 1.244 46.422 45.100 0.130 0.000 0.771 100 G HN 0.292 nan 8.290 nan 0.000 0.545 101 K N 0.163 120.603 120.400 0.066 0.000 2.283 101 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 101 K C 2.074 178.704 176.600 0.050 0.000 1.048 101 K CA 0.668 56.977 56.287 0.037 0.000 0.948 101 K CB -0.201 32.302 32.500 0.005 0.000 0.742 101 K HN 0.374 nan 8.250 nan 0.000 0.458 102 L N -0.382 120.895 121.223 0.089 0.000 2.416 102 L HA 0.193 4.533 4.340 -0.000 0.000 0.216 102 L C 1.050 177.988 176.870 0.114 0.000 1.098 102 L CA 0.507 55.410 54.840 0.105 0.000 0.840 102 L CB 0.242 42.398 42.059 0.162 0.000 0.981 102 L HN 0.554 nan 8.230 nan 0.000 0.462 103 G N 0.633 109.504 108.800 0.119 0.000 2.142 103 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.225 103 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.225 103 G C -0.042 174.914 174.900 0.093 0.000 1.015 103 G CA -0.140 45.014 45.100 0.090 0.000 0.716 103 G HN 0.057 nan 8.290 nan 0.000 0.508 104 V N 0.803 120.797 119.914 0.133 0.000 2.461 104 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 104 V C 0.837 176.888 176.094 -0.070 0.000 1.047 104 V CA 0.127 62.459 62.300 0.053 0.000 0.955 104 V CB 1.548 33.424 31.823 0.089 0.000 0.988 104 V HN 0.291 nan 8.190 nan 0.000 0.471 105 D N 2.296 122.624 120.400 -0.119 0.000 2.431 105 D HA 0.075 4.715 4.640 -0.000 0.000 0.235 105 D C -0.150 175.810 176.300 -0.568 0.000 0.980 105 D CA 1.059 54.873 54.000 -0.310 0.000 0.912 105 D CB 0.392 41.015 40.800 -0.294 0.000 1.056 105 D HN 0.554 nan 8.370 nan 0.000 0.494 106 Y N 1.070 121.262 120.300 -0.181 0.000 2.356 106 Y HA 0.404 4.954 4.550 -0.000 0.000 0.334 106 Y C -0.048 175.642 175.900 -0.349 0.000 0.958 106 Y CA -0.738 57.235 58.100 -0.213 0.000 1.196 106 Y CB 1.750 40.123 38.460 -0.145 0.000 1.137 106 Y HN -0.374 nan 8.280 nan 0.000 0.485 107 V N 5.772 125.459 119.914 -0.379 0.000 2.394 107 V HA 0.316 4.436 4.120 -0.000 0.000 0.282 107 V C 0.110 175.996 176.094 -0.346 0.000 1.031 107 V CA -0.828 61.109 62.300 -0.605 0.000 0.881 107 V CB 1.326 32.512 31.823 -1.062 0.000 0.982 107 V HN 0.612 nan 8.190 nan 0.000 0.451 108 I N 4.155 124.580 120.570 -0.242 0.000 2.301 108 I HA 0.238 4.407 4.170 -0.000 0.000 0.292 108 I C 0.310 176.384 176.117 -0.072 0.000 1.046 108 I CA -0.225 61.007 61.300 -0.113 0.000 1.282 108 I CB 1.022 38.990 38.000 -0.053 0.000 1.409 108 I HN 0.584 nan 8.210 nan 0.000 0.484 109 E N 5.810 125.990 120.200 -0.034 0.000 1.941 109 E HA 0.132 4.482 4.350 -0.000 0.000 0.275 109 E C 0.019 176.698 176.600 0.133 0.000 1.113 109 E CA -0.268 56.185 56.400 0.089 0.000 0.878 109 E CB 0.434 30.233 29.700 0.165 0.000 1.070 109 E HN 0.501 nan 8.360 nan 0.000 0.399 110 S N 1.646 117.432 115.700 0.143 0.000 2.668 110 S HA 0.085 4.555 4.470 -0.000 0.000 0.244 110 S C 0.801 175.472 174.600 0.118 0.000 1.140 110 S CA 0.017 58.291 58.200 0.124 0.000 1.134 110 S CB -0.076 63.185 63.200 0.101 0.000 0.954 110 S HN 0.410 nan 8.310 nan 0.000 0.490 111 T N -3.074 111.552 114.554 0.120 0.000 3.023 111 T HA 0.454 4.804 4.350 -0.000 0.000 0.249 111 T C 1.750 176.441 174.700 -0.015 0.000 1.050 111 T CA 0.826 62.959 62.100 0.055 0.000 1.088 111 T CB -0.383 68.494 68.868 0.014 0.000 0.946 111 T HN 1.424 nan 8.240 nan 0.000 0.480 112 G N 1.370 110.165 108.800 -0.008 0.000 2.159 112 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 112 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 112 G C 0.610 175.446 174.900 -0.106 0.000 0.977 112 G CA 0.472 45.557 45.100 -0.025 0.000 0.652 112 G HN 0.571 nan 8.290 nan 0.000 0.531 113 L N -1.353 119.703 121.223 -0.279 0.000 2.664 113 L HA 0.445 4.785 4.340 -0.000 0.000 0.233 113 L C 0.586 177.119 176.870 -0.563 0.000 1.113 113 L CA 0.090 54.636 54.840 -0.489 0.000 0.896 113 L CB 0.207 41.817 42.059 -0.749 0.000 1.163 113 L HN 0.136 nan 8.230 nan 0.000 0.497 114 F N -0.553 119.454 119.950 0.095 0.000 2.679 114 F HA 0.163 4.690 4.527 -0.000 0.000 0.354 114 F C 1.484 177.341 175.800 0.095 0.000 1.423 114 F CA -0.887 57.171 58.000 0.096 0.000 1.141 114 F CB -0.268 38.810 39.000 0.130 0.000 1.168 114 F HN -0.143 nan 8.300 nan 0.000 0.530 115 T N -3.839 110.820 114.554 0.174 0.000 3.317 115 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 115 T C -0.010 174.762 174.700 0.120 0.000 1.106 115 T CA -0.065 62.112 62.100 0.129 0.000 0.986 115 T CB -0.434 68.478 68.868 0.073 0.000 1.010 115 T HN 0.196 nan 8.240 nan 0.000 0.560 116 D N 0.321 120.811 120.400 0.150 0.000 2.391 116 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 116 D C 1.123 177.492 176.300 0.115 0.000 1.069 116 D CA -0.831 53.239 54.000 0.115 0.000 0.831 116 D CB 1.788 42.652 40.800 0.107 0.000 1.204 116 D HN -0.077 nan 8.370 nan 0.000 0.503 117 K N 3.044 123.499 120.400 0.092 0.000 2.097 117 K HA -0.235 4.085 4.320 -0.000 0.000 0.214 117 K C 1.125 177.774 176.600 0.082 0.000 1.052 117 K CA 1.923 58.263 56.287 0.088 0.000 0.932 117 K CB -0.427 32.118 32.500 0.074 0.000 0.716 117 K HN 0.522 nan 8.250 nan 0.000 0.455 118 L N 0.824 122.088 121.223 0.069 0.000 1.973 118 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 118 L C 2.333 179.225 176.870 0.036 0.000 1.073 118 L CA 1.938 56.808 54.840 0.050 0.000 0.746 118 L CB -0.777 41.307 42.059 0.043 0.000 0.891 118 L HN 0.113 nan 8.230 nan 0.000 0.433 119 K N -0.144 120.289 120.400 0.054 0.000 2.074 119 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 119 K C 2.121 178.682 176.600 -0.064 0.000 1.048 119 K CA 1.538 57.838 56.287 0.021 0.000 0.926 119 K CB -0.493 32.105 32.500 0.165 0.000 0.713 119 K HN 0.347 nan 8.250 nan 0.000 0.444 120 A N 1.524 124.383 122.820 0.064 0.000 2.019 120 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 120 A C 1.734 179.368 177.584 0.083 0.000 1.164 120 A CA 1.351 53.459 52.037 0.119 0.000 0.644 120 A CB -0.320 18.800 19.000 0.199 0.000 0.805 120 A HN 0.317 nan 8.150 nan 0.000 0.449 121 E N -0.530 119.695 120.200 0.043 0.000 2.409 121 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 121 E C 1.964 178.560 176.600 -0.006 0.000 1.024 121 E CA 0.370 56.793 56.400 0.038 0.000 0.861 121 E CB -0.280 29.439 29.700 0.032 0.000 0.788 121 E HN 0.659 nan 8.360 nan 0.000 0.521 122 G N 0.976 109.716 108.800 -0.099 0.000 2.442 122 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 122 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 122 G C 1.244 176.097 174.900 -0.077 0.000 1.141 122 G CA 0.680 45.688 45.100 -0.153 0.000 0.763 122 G HN 0.326 nan 8.290 nan 0.000 0.554 123 H N 0.450 119.540 119.070 0.033 0.000 2.353 123 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 123 H C 2.686 178.100 175.328 0.143 0.000 1.103 123 H CA 1.295 57.456 56.048 0.188 0.000 1.293 123 H CB -0.132 29.676 29.762 0.078 0.000 1.372 123 H HN 0.353 nan 8.280 nan 0.000 0.501 124 I N 0.863 121.523 120.570 0.151 0.000 2.202 124 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 124 I C 2.185 178.333 176.117 0.052 0.000 1.091 124 I CA 1.132 62.466 61.300 0.056 0.000 1.368 124 I CB -0.169 37.831 38.000 -0.000 0.000 1.058 124 I HN 0.139 nan 8.210 nan 0.000 0.410 125 K N 0.716 121.137 120.400 0.035 0.000 2.442 125 K HA -0.078 4.242 4.320 -0.000 0.000 0.198 125 K C 1.678 178.301 176.600 0.039 0.000 1.044 125 K CA 1.048 57.343 56.287 0.013 0.000 0.948 125 K CB -0.250 32.241 32.500 -0.015 0.000 0.762 125 K HN 0.417 nan 8.250 nan 0.000 0.472 126 G N -0.241 108.625 108.800 0.110 0.000 3.189 126 G HA2 0.209 4.169 3.960 -0.000 0.000 0.225 126 G HA3 0.209 4.169 3.960 -0.000 0.000 0.225 126 G C 0.812 175.828 174.900 0.192 0.000 1.159 126 G CA 0.326 45.508 45.100 0.136 0.000 0.763 126 G HN 0.361 nan 8.290 nan 0.000 0.549 127 G N -1.160 107.733 108.800 0.155 0.000 2.231 127 G HA2 0.146 4.106 3.960 -0.000 0.000 0.206 127 G HA3 0.146 4.106 3.960 -0.000 0.000 0.206 127 G C 0.636 175.597 174.900 0.100 0.000 0.996 127 G CA 0.078 45.254 45.100 0.127 0.000 0.645 127 G HN 1.227 nan 8.290 nan 0.000 0.498 128 A N 0.421 123.308 122.820 0.112 0.000 2.425 128 A HA 0.667 4.987 4.320 -0.000 0.000 0.242 128 A C 1.251 178.765 177.584 -0.116 0.000 1.077 128 A CA 1.349 53.336 52.037 -0.083 0.000 0.781 128 A CB 0.641 19.507 19.000 -0.223 0.000 1.020 128 A HN 0.444 nan 8.150 nan 0.000 0.494 129 K N -0.043 120.224 120.400 -0.221 0.000 2.244 129 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 129 K C -0.049 176.436 176.600 -0.193 0.000 1.052 129 K CA 0.793 56.949 56.287 -0.219 0.000 0.980 129 K CB 0.040 32.360 32.500 -0.300 0.000 0.838 129 K HN 0.617 nan 8.250 nan 0.000 0.481 130 K N 0.552 120.773 120.400 -0.299 0.000 2.512 130 K HA 0.391 4.711 4.320 -0.000 0.000 0.263 130 K C -1.372 175.165 176.600 -0.106 0.000 0.966 130 K CA -0.827 55.386 56.287 -0.124 0.000 0.851 130 K CB 2.561 35.003 32.500 -0.097 0.000 1.395 130 K HN -0.160 nan 8.250 nan 0.000 0.440 131 V N 1.135 121.050 119.914 0.001 0.000 2.668 131 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 131 V C -0.702 175.399 176.094 0.012 0.000 1.071 131 V CA -1.007 61.273 62.300 -0.034 0.000 0.894 131 V CB 2.097 33.925 31.823 0.007 0.000 1.008 131 V HN 0.449 nan 8.190 nan 0.000 0.425 132 V N 5.837 125.739 119.914 -0.020 0.000 2.398 132 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 132 V C -0.067 176.030 176.094 0.004 0.000 1.026 132 V CA -0.419 61.873 62.300 -0.014 0.000 0.868 132 V CB 1.742 33.534 31.823 -0.051 0.000 0.982 132 V HN 0.698 nan 8.190 nan 0.000 0.443 133 I N 4.251 124.845 120.570 0.040 0.000 2.297 133 I HA 0.197 4.366 4.170 -0.000 0.000 0.291 133 I C 0.986 177.164 176.117 0.101 0.000 1.033 133 I CA -0.113 61.236 61.300 0.082 0.000 1.253 133 I CB 1.649 39.712 38.000 0.105 0.000 1.396 133 I HN 0.725 nan 8.210 nan 0.000 0.476 134 S N 5.161 120.934 115.700 0.121 0.000 3.544 134 S HA 0.593 5.063 4.470 -0.000 0.000 0.227 134 S C 0.155 174.937 174.600 0.304 0.000 1.387 134 S CA -0.325 58.011 58.200 0.226 0.000 1.182 134 S CB -0.433 62.880 63.200 0.188 0.000 1.243 134 S HN 0.778 nan 8.310 nan 0.000 0.467 135 A N 0.755 123.708 122.820 0.223 0.000 2.522 135 A HA 0.664 4.984 4.320 -0.000 0.000 0.294 135 A C -3.399 174.234 177.584 0.082 0.000 1.001 135 A CA -1.434 50.669 52.037 0.111 0.000 0.642 135 A CB -0.075 18.966 19.000 0.068 0.000 1.326 135 A HN 0.307 nan 8.150 nan 0.000 0.435 136 P HA 0.434 nan 4.420 nan 0.000 0.268 136 P C -0.396 176.928 177.300 0.040 0.000 1.205 136 P CA 0.573 63.690 63.100 0.028 0.000 0.771 136 P CB 0.958 32.659 31.700 0.001 0.000 0.858 137 A N 2.276 125.120 122.820 0.041 0.000 2.380 137 A HA 0.725 5.045 4.320 -0.000 0.000 0.315 137 A C 0.117 177.725 177.584 0.039 0.000 1.101 137 A CA -0.279 51.788 52.037 0.051 0.000 0.771 137 A CB 1.065 20.103 19.000 0.064 0.000 1.287 137 A HN 0.523 nan 8.150 nan 0.000 0.436 138 S N -0.154 115.573 115.700 0.046 0.000 2.667 138 S HA 0.748 5.218 4.470 -0.000 0.000 0.292 138 S C 1.076 175.703 174.600 0.046 0.000 1.108 138 S CA 0.069 58.292 58.200 0.039 0.000 0.992 138 S CB 0.519 63.740 63.200 0.036 0.000 1.269 138 S HN 2.602 nan 8.310 nan 0.000 0.528 139 G N -0.359 108.466 108.800 0.041 0.000 2.196 139 G HA2 0.164 4.124 3.960 -0.000 0.000 0.268 139 G HA3 0.164 4.124 3.960 -0.000 0.000 0.268 139 G C 1.139 176.066 174.900 0.044 0.000 0.975 139 G CA 0.582 45.709 45.100 0.045 0.000 0.648 139 G HN 2.380 nan 8.290 nan 0.000 0.538 140 G N -1.455 107.368 108.800 0.038 0.000 2.341 140 G HA2 0.324 4.284 3.960 -0.000 0.000 0.278 140 G HA3 0.324 4.284 3.960 -0.000 0.000 0.278 140 G C 0.349 175.274 174.900 0.042 0.000 1.111 140 G CA 0.926 46.047 45.100 0.035 0.000 0.982 140 G HN 2.229 nan 8.290 nan 0.000 0.502 141 A N -0.143 122.699 122.820 0.037 0.000 2.306 141 A HA 0.809 5.129 4.320 -0.000 0.000 0.314 141 A C 0.577 178.155 177.584 -0.010 0.000 1.164 141 A CA -0.313 51.746 52.037 0.038 0.000 0.822 141 A CB 0.816 19.849 19.000 0.054 0.000 1.130 141 A HN 0.907 nan 8.150 nan 0.000 0.496 142 K N 1.719 122.083 120.400 -0.059 0.000 2.402 142 K HA 0.140 4.460 4.320 -0.000 0.000 0.279 142 K C -0.221 176.306 176.600 -0.122 0.000 1.082 142 K CA 0.860 57.032 56.287 -0.192 0.000 1.080 142 K CB -0.470 31.701 32.500 -0.548 0.000 0.899 142 K HN 0.586 nan 8.250 nan 0.000 0.469 143 T N 5.842 120.338 114.554 -0.098 0.000 2.806 143 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 143 T C 0.074 174.717 174.700 -0.094 0.000 0.966 143 T CA -0.420 61.639 62.100 -0.068 0.000 1.060 143 T CB 0.291 69.134 68.868 -0.042 0.000 0.927 143 T HN 0.453 nan 8.240 nan 0.000 0.485 144 I N 2.318 122.834 120.570 -0.091 0.000 2.730 144 I HA 0.499 4.669 4.170 -0.000 0.000 0.298 144 I C -0.884 175.169 176.117 -0.108 0.000 1.089 144 I CA -1.184 60.044 61.300 -0.120 0.000 1.041 144 I CB 2.514 40.425 38.000 -0.149 0.000 1.235 144 I HN 0.243 nan 8.210 nan 0.000 0.423 145 V N 5.883 125.721 119.914 -0.126 0.000 2.357 145 V HA 0.282 4.402 4.120 -0.000 0.000 0.281 145 V C 0.183 176.187 176.094 -0.151 0.000 1.015 145 V CA -0.725 61.508 62.300 -0.111 0.000 0.827 145 V CB 1.403 33.171 31.823 -0.091 0.000 1.018 145 V HN 0.604 nan 8.190 nan 0.000 0.432 146 M N 3.393 122.895 119.600 -0.163 0.000 2.286 146 M HA 0.151 4.631 4.480 -0.000 0.000 0.365 146 M C 1.439 177.649 176.300 -0.149 0.000 1.443 146 M CA 1.532 56.717 55.300 -0.190 0.000 0.951 146 M CB -0.880 31.617 32.600 -0.172 0.000 1.961 146 M HN 1.052 nan 8.290 nan 0.000 0.468 147 G N 2.716 111.422 108.800 -0.156 0.000 2.176 147 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.232 147 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.232 147 G C 0.436 175.232 174.900 -0.173 0.000 0.986 147 G CA 0.133 45.167 45.100 -0.110 0.000 0.643 147 G HN 0.564 nan 8.290 nan 0.000 0.522 148 V N 0.054 119.828 119.914 -0.233 0.000 3.251 148 V HA 0.270 4.390 4.120 -0.000 0.000 0.239 148 V C 1.079 177.033 176.094 -0.234 0.000 1.332 148 V CA 1.381 63.434 62.300 -0.413 0.000 1.224 148 V CB 0.608 32.243 31.823 -0.314 0.000 1.004 148 V HN 0.770 nan 8.190 nan 0.000 0.464 149 N N 0.224 118.825 118.700 -0.165 0.000 2.423 149 N HA -0.040 4.700 4.740 -0.000 0.000 0.262 149 N C 1.165 176.482 175.510 -0.322 0.000 1.467 149 N CA 0.156 53.065 53.050 -0.235 0.000 0.847 149 N CB -0.228 38.122 38.487 -0.228 0.000 1.394 149 N HN 0.463 nan 8.380 nan 0.000 0.495 150 Q N 1.168 120.817 119.800 -0.252 0.000 2.224 150 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 150 Q C 1.308 177.245 176.000 -0.105 0.000 0.970 150 Q CA 1.258 56.843 55.803 -0.363 0.000 0.865 150 Q CB -1.052 27.148 28.738 -0.897 0.000 0.922 150 Q HN 0.706 nan 8.270 nan 0.000 0.445 151 H N 0.814 119.891 119.070 0.012 0.000 2.518 151 H HA 0.054 4.610 4.556 -0.000 0.000 0.289 151 H C 0.395 175.826 175.328 0.172 0.000 1.051 151 H CA 1.077 57.229 56.048 0.174 0.000 1.280 151 H CB -0.107 29.716 29.762 0.102 0.000 1.380 151 H HN 0.454 nan 8.280 nan 0.000 0.566 152 E N 0.323 120.291 120.200 -0.386 0.000 2.463 152 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 152 E C -0.528 176.132 176.600 0.100 0.000 1.083 152 E CA -0.378 55.915 56.400 -0.178 0.000 0.872 152 E CB -0.063 29.470 29.700 -0.278 0.000 0.966 152 E HN 0.376 nan 8.360 nan 0.000 0.491 153 Y N 1.469 121.822 120.300 0.088 0.000 2.359 153 Y HA 0.173 4.723 4.550 -0.000 0.000 0.334 153 Y C -0.333 175.712 175.900 0.242 0.000 1.058 153 Y CA -0.984 57.253 58.100 0.229 0.000 1.244 153 Y CB 1.251 39.874 38.460 0.272 0.000 1.187 153 Y HN -0.282 nan 8.280 nan 0.000 0.510 154 S N 8.527 124.004 115.700 -0.372 0.000 2.520 154 S HA 0.361 4.831 4.470 -0.000 0.000 0.324 154 S C -1.879 172.154 174.600 -0.946 0.000 1.069 154 S CA -1.775 56.034 58.200 -0.653 0.000 1.121 154 S CB 0.971 63.794 63.200 -0.629 0.000 0.971 154 S HN 0.632 nan 8.310 nan 0.000 0.463 155 P HA -0.086 nan 4.420 nan 0.000 0.219 155 P C 0.713 177.840 177.300 -0.289 0.000 1.144 155 P CA 1.062 63.887 63.100 -0.457 0.000 0.806 155 P CB 0.243 31.824 31.700 -0.199 0.000 0.771 156 A N -2.489 120.142 122.820 -0.315 0.000 2.288 156 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 156 A C 1.959 179.366 177.584 -0.295 0.000 1.199 156 A CA 0.644 52.566 52.037 -0.192 0.000 0.891 156 A CB -0.182 18.747 19.000 -0.118 0.000 0.923 156 A HN 0.045 nan 8.150 nan 0.000 0.500 157 S N -0.850 114.530 115.700 -0.534 0.000 2.566 157 S HA 0.139 4.609 4.470 -0.000 0.000 0.234 157 S C 0.154 174.375 174.600 -0.632 0.000 1.075 157 S CA -0.087 57.784 58.200 -0.548 0.000 0.926 157 S CB -0.160 62.656 63.200 -0.640 0.000 0.811 157 S HN 0.728 nan 8.310 nan 0.000 0.518 158 H N 1.250 120.060 119.070 -0.433 0.000 2.594 158 H HA 0.387 4.943 4.556 -0.000 0.000 0.304 158 H C 0.448 175.598 175.328 -0.296 0.000 1.068 158 H CA -0.343 55.561 56.048 -0.239 0.000 1.308 158 H CB 0.590 30.366 29.762 0.023 0.000 1.409 158 H HN 0.258 nan 8.280 nan 0.000 0.460 159 H N 1.929 121.125 119.070 0.211 0.000 2.855 159 H HA 0.165 4.721 4.556 -0.000 0.000 0.259 159 H C -0.078 175.327 175.328 0.128 0.000 0.972 159 H CA 0.291 56.425 56.048 0.144 0.000 1.213 159 H CB 1.131 30.934 29.762 0.068 0.000 1.451 159 H HN 0.279 nan 8.280 nan 0.000 0.484 160 V N 2.944 122.989 119.914 0.219 0.000 2.325 160 V HA 0.232 4.352 4.120 -0.000 0.000 0.280 160 V C -0.110 176.053 176.094 0.116 0.000 1.016 160 V CA -0.539 61.851 62.300 0.150 0.000 0.818 160 V CB 1.935 33.841 31.823 0.138 0.000 1.019 160 V HN -0.095 nan 8.190 nan 0.000 0.434 161 V N 3.479 123.443 119.914 0.085 0.000 2.630 161 V HA 0.621 4.741 4.120 -0.000 0.000 0.305 161 V C 0.260 176.362 176.094 0.014 0.000 1.046 161 V CA -0.355 61.963 62.300 0.030 0.000 0.934 161 V CB 2.177 33.990 31.823 -0.016 0.000 1.003 161 V HN 0.773 nan 8.190 nan 0.000 0.451 162 S N 2.132 117.830 115.700 -0.002 0.000 2.482 162 S HA 0.342 4.811 4.470 -0.000 0.000 0.303 162 S C 0.365 174.967 174.600 0.003 0.000 1.091 162 S CA -0.669 57.542 58.200 0.018 0.000 1.057 162 S CB 0.822 64.039 63.200 0.029 0.000 1.031 162 S HN 0.843 nan 8.310 nan 0.000 0.485 163 N N 3.082 121.805 118.700 0.038 0.000 2.295 163 N HA 0.355 5.095 4.740 -0.000 0.000 0.221 163 N C 0.667 176.281 175.510 0.174 0.000 1.129 163 N CA 0.347 53.417 53.050 0.034 0.000 0.836 163 N CB -0.159 38.280 38.487 -0.079 0.000 1.040 163 N HN 0.890 nan 8.380 nan 0.000 0.494 164 A N 0.233 123.127 122.820 0.123 0.000 5.949 164 A HA -0.249 4.071 4.320 -0.000 0.000 0.275 164 A C 0.203 177.847 177.584 0.100 0.000 2.055 164 A CA 0.812 52.905 52.037 0.092 0.000 0.713 164 A CB -1.828 17.203 19.000 0.052 0.000 1.146 164 A HN 0.567 nan 8.150 nan 0.000 0.370 165 S N -1.441 114.255 115.700 -0.007 0.000 2.664 165 S HA 0.516 4.986 4.470 -0.000 0.000 0.304 165 S C 1.339 175.807 174.600 -0.219 0.000 1.099 165 S CA 0.209 58.300 58.200 -0.182 0.000 1.003 165 S CB 1.052 64.184 63.200 -0.114 0.000 1.092 165 S HN 2.402 nan 8.310 nan 0.000 0.525 166 C N 0.293 119.357 119.300 -0.394 0.000 2.413 166 C HA -0.028 4.431 4.460 -0.000 0.000 0.277 166 C C 2.441 177.441 174.990 0.017 0.000 1.265 166 C CA 1.348 60.309 59.018 -0.094 0.000 1.752 166 C CB -2.265 25.503 27.740 0.046 0.000 1.998 166 C HN 0.900 nan 8.230 nan 0.000 0.489 167 T N 1.277 115.847 114.554 0.027 0.000 2.737 167 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 167 T C 1.889 176.439 174.700 -0.251 0.000 1.038 167 T CA 2.407 64.415 62.100 -0.153 0.000 1.144 167 T CB -0.722 68.184 68.868 0.064 0.000 0.866 167 T HN 0.686 nan 8.240 nan 0.000 0.434 168 T N 2.310 116.789 114.554 -0.124 0.000 2.833 168 T HA -0.066 4.283 4.350 -0.000 0.000 0.269 168 T C 1.861 176.497 174.700 -0.106 0.000 1.054 168 T CA 0.697 62.736 62.100 -0.102 0.000 1.135 168 T CB -0.299 68.536 68.868 -0.054 0.000 0.869 168 T HN 0.356 nan 8.240 nan 0.000 0.466 169 N N 0.174 118.826 118.700 -0.080 0.000 2.512 169 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 169 N C 1.888 177.327 175.510 -0.119 0.000 1.073 169 N CA 0.466 53.492 53.050 -0.041 0.000 0.911 169 N CB -0.092 38.453 38.487 0.096 0.000 0.964 169 N HN 0.412 nan 8.380 nan 0.000 0.447 170 C N -0.403 118.729 119.300 -0.280 0.000 2.520 170 C HA 0.168 4.628 4.460 -0.000 0.000 0.291 170 C C 2.527 177.379 174.990 -0.229 0.000 1.364 170 C CA -0.210 58.602 59.018 -0.344 0.000 1.781 170 C CB -0.979 26.239 27.740 -0.871 0.000 2.171 170 C HN 0.296 nan 8.230 nan 0.000 0.516 171 L N 2.850 123.935 121.223 -0.230 0.000 1.948 171 L HA 0.129 4.469 4.340 -0.000 0.000 0.212 171 L C 2.743 179.549 176.870 -0.108 0.000 1.074 171 L CA 2.943 57.692 54.840 -0.151 0.000 0.753 171 L CB -1.439 40.541 42.059 -0.131 0.000 0.888 171 L HN 0.408 nan 8.230 nan 0.000 0.432 172 A N 0.099 122.865 122.820 -0.090 0.000 1.906 172 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 172 A C 0.267 177.836 177.584 -0.025 0.000 1.282 172 A CA 2.911 54.915 52.037 -0.056 0.000 0.675 172 A CB -2.455 16.508 19.000 -0.062 0.000 0.838 172 A HN 0.501 nan 8.150 nan 0.000 0.469 173 P HA -0.183 nan 4.420 nan 0.000 0.215 173 P C 1.468 178.770 177.300 0.003 0.000 1.163 173 P CA 1.374 64.473 63.100 -0.002 0.000 0.894 173 P CB -0.128 31.553 31.700 -0.030 0.000 0.791 174 I N -0.961 119.573 120.570 -0.060 0.000 2.099 174 I HA -0.182 3.988 4.170 -0.000 0.000 0.239 174 I C 2.305 178.340 176.117 -0.137 0.000 1.066 174 I CA 1.686 62.915 61.300 -0.118 0.000 1.324 174 I CB -1.646 36.271 38.000 -0.138 0.000 1.037 174 I HN -0.147 nan 8.210 nan 0.000 0.401 175 V N 0.467 120.307 119.914 -0.125 0.000 2.469 175 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 175 V C 2.553 178.623 176.094 -0.040 0.000 1.064 175 V CA 2.028 64.245 62.300 -0.139 0.000 1.066 175 V CB -1.159 30.599 31.823 -0.110 0.000 0.667 175 V HN 0.482 nan 8.190 nan 0.000 0.461 176 H N 0.891 119.922 119.070 -0.065 0.000 2.321 176 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 176 H C 2.225 177.576 175.328 0.038 0.000 1.087 176 H CA 2.475 58.520 56.048 -0.004 0.000 1.319 176 H CB -0.314 29.462 29.762 0.022 0.000 1.379 176 H HN 0.284 nan 8.280 nan 0.000 0.501 177 V N -0.440 119.438 119.914 -0.060 0.000 2.453 177 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 177 V C 2.366 178.452 176.094 -0.014 0.000 1.048 177 V CA 1.719 63.987 62.300 -0.053 0.000 1.049 177 V CB -0.828 30.986 31.823 -0.015 0.000 0.672 177 V HN 0.450 nan 8.190 nan 0.000 0.457 178 L N 1.395 122.575 121.223 -0.072 0.000 2.127 178 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 178 L C 2.881 179.801 176.870 0.082 0.000 1.089 178 L CA 2.415 57.233 54.840 -0.037 0.000 0.757 178 L CB -0.811 41.055 42.059 -0.321 0.000 0.899 178 L HN 0.722 nan 8.230 nan 0.000 0.434 179 T N -3.936 110.605 114.554 -0.022 0.000 2.976 179 T HA -0.136 4.214 4.350 -0.000 0.000 0.257 179 T C 1.853 176.519 174.700 -0.058 0.000 1.051 179 T CA 0.467 62.556 62.100 -0.018 0.000 1.141 179 T CB -0.009 68.843 68.868 -0.026 0.000 0.881 179 T HN 0.142 nan 8.240 nan 0.000 0.461 180 K N 0.970 121.286 120.400 -0.140 0.000 2.057 180 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 180 K C 1.552 178.074 176.600 -0.130 0.000 1.050 180 K CA 1.107 57.281 56.287 -0.189 0.000 0.935 180 K CB 0.026 32.308 32.500 -0.363 0.000 0.715 180 K HN 0.165 nan 8.250 nan 0.000 0.439 181 E N 1.594 121.767 120.200 -0.045 0.000 2.382 181 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 181 E C -0.390 176.001 176.600 -0.348 0.000 1.125 181 E CA 0.059 56.399 56.400 -0.099 0.000 0.929 181 E CB -0.365 29.428 29.700 0.155 0.000 1.053 181 E HN 0.289 nan 8.360 nan 0.000 0.475 182 N N 0.128 118.707 118.700 -0.202 0.000 2.710 182 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 182 N C 0.183 175.544 175.510 -0.248 0.000 1.059 182 N CA 0.518 53.452 53.050 -0.194 0.000 0.720 182 N CB -1.482 36.887 38.487 -0.197 0.000 0.983 182 N HN 0.228 nan 8.380 nan 0.000 0.544 183 F N 0.347 120.300 119.950 0.006 0.000 2.512 183 F HA 0.164 4.691 4.527 -0.000 0.000 0.296 183 F C 2.042 177.910 175.800 0.113 0.000 1.110 183 F CA 1.194 59.233 58.000 0.066 0.000 1.446 183 F CB -0.015 39.035 39.000 0.083 0.000 1.092 183 F HN 0.305 nan 8.300 nan 0.000 0.554 184 G N 1.175 110.103 108.800 0.213 0.000 2.846 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.660 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.660 184 G C -0.681 174.356 174.900 0.228 0.000 1.464 184 G CA -0.214 44.984 45.100 0.164 0.000 0.891 184 G HN 0.419 nan 8.290 nan 0.000 0.552 185 I N 0.360 121.032 120.570 0.169 0.000 2.678 185 I HA 0.277 4.447 4.170 -0.000 0.000 0.269 185 I C 1.009 177.219 176.117 0.154 0.000 1.323 185 I CA -0.140 61.284 61.300 0.207 0.000 0.982 185 I CB 0.517 38.539 38.000 0.038 0.000 1.321 185 I HN 0.987 nan 8.210 nan 0.000 0.519 186 E N 3.252 123.551 120.200 0.165 0.000 2.035 186 E HA -0.189 4.161 4.350 -0.000 0.000 0.204 186 E C 0.319 176.976 176.600 0.095 0.000 1.025 186 E CA 2.366 58.833 56.400 0.110 0.000 0.835 186 E CB 0.207 29.968 29.700 0.102 0.000 0.764 186 E HN 0.692 nan 8.360 nan 0.000 0.457 187 T N -3.381 111.240 114.554 0.112 0.000 2.841 187 T HA 0.725 5.075 4.350 -0.000 0.000 0.296 187 T C -0.296 174.470 174.700 0.111 0.000 1.166 187 T CA -0.519 61.635 62.100 0.089 0.000 1.007 187 T CB 2.099 71.010 68.868 0.072 0.000 1.253 187 T HN 0.272 nan 8.240 nan 0.000 0.511 188 G N 0.171 109.017 108.800 0.077 0.000 2.755 188 G HA2 0.551 4.511 3.960 -0.000 0.000 0.297 188 G HA3 0.551 4.511 3.960 -0.000 0.000 0.297 188 G C -2.372 172.552 174.900 0.040 0.000 1.441 188 G CA -0.717 44.431 45.100 0.080 0.000 0.964 188 G HN 0.686 nan 8.290 nan 0.000 0.540 189 L N 1.792 123.033 121.223 0.029 0.000 2.381 189 L HA 0.821 5.161 4.340 -0.000 0.000 0.274 189 L C -0.026 176.856 176.870 0.020 0.000 0.988 189 L CA -0.878 53.975 54.840 0.022 0.000 0.824 189 L CB 1.776 43.852 42.059 0.029 0.000 1.263 189 L HN 0.808 nan 8.230 nan 0.000 0.410 190 M N 1.609 121.218 119.600 0.016 0.000 2.321 190 M HA 0.767 5.247 4.480 -0.000 0.000 0.315 190 M C -0.668 175.651 176.300 0.032 0.000 1.052 190 M CA 0.014 55.324 55.300 0.016 0.000 0.936 190 M CB 1.878 34.474 32.600 -0.006 0.000 1.639 190 M HN 0.342 nan 8.290 nan 0.000 0.433 191 T N 1.786 116.373 114.554 0.055 0.000 2.902 191 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 191 T C -0.722 174.038 174.700 0.100 0.000 1.009 191 T CA -0.531 61.633 62.100 0.107 0.000 1.051 191 T CB 1.557 70.530 68.868 0.175 0.000 0.999 191 T HN 0.794 nan 8.240 nan 0.000 0.474 192 T N 2.477 117.116 114.554 0.141 0.000 2.881 192 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 192 T C -0.932 173.885 174.700 0.195 0.000 0.990 192 T CA -0.643 61.543 62.100 0.144 0.000 0.976 192 T CB 0.095 69.067 68.868 0.173 0.000 0.970 192 T HN 0.292 nan 8.240 nan 0.000 0.438 193 I N 6.399 127.038 120.570 0.115 0.000 2.294 193 I HA 0.313 4.482 4.170 -0.000 0.000 0.295 193 I C 0.589 176.748 176.117 0.071 0.000 1.098 193 I CA -0.311 61.057 61.300 0.113 0.000 1.277 193 I CB 0.174 38.177 38.000 0.005 0.000 1.434 193 I HN 0.555 nan 8.210 nan 0.000 0.498 194 H N 4.815 123.916 119.070 0.052 0.000 2.472 194 H HA 0.472 5.028 4.556 -0.000 0.000 0.338 194 H C -0.366 174.953 175.328 -0.014 0.000 1.133 194 H CA -0.439 55.610 56.048 0.002 0.000 1.216 194 H CB 1.596 31.382 29.762 0.039 0.000 1.497 194 H HN 0.464 nan 8.280 nan 0.000 0.500 195 S N 3.609 119.296 115.700 -0.022 0.000 2.576 195 S HA 0.063 4.533 4.470 -0.000 0.000 0.276 195 S C -0.470 174.196 174.600 0.110 0.000 1.339 195 S CA -0.572 57.586 58.200 -0.070 0.000 1.039 195 S CB 0.040 63.102 63.200 -0.230 0.000 0.902 195 S HN 0.467 nan 8.310 nan 0.000 0.516 196 Y N 0.662 121.040 120.300 0.130 0.000 2.550 196 Y HA 0.428 4.978 4.550 -0.000 0.000 0.343 196 Y C 0.900 176.865 175.900 0.107 0.000 1.245 196 Y CA -0.889 57.276 58.100 0.107 0.000 1.462 196 Y CB -0.712 37.791 38.460 0.071 0.000 1.340 196 Y HN 0.655 nan 8.280 nan 0.000 0.604 197 T N -1.395 113.350 114.554 0.318 0.000 2.768 197 T HA 0.710 5.059 4.350 -0.000 0.000 0.268 197 T C 1.177 175.989 174.700 0.187 0.000 0.969 197 T CA -0.519 61.714 62.100 0.222 0.000 1.008 197 T CB 0.957 69.898 68.868 0.122 0.000 1.371 197 T HN 0.853 nan 8.240 nan 0.000 0.587 198 A N 0.716 123.613 122.820 0.130 0.000 1.898 198 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 198 A C 2.484 180.107 177.584 0.065 0.000 1.181 198 A CA 2.235 54.331 52.037 0.097 0.000 0.620 198 A CB -1.869 17.183 19.000 0.087 0.000 0.819 198 A HN 1.141 nan 8.150 nan 0.000 0.442 199 T N -1.893 112.693 114.554 0.054 0.000 3.052 199 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 199 T C 0.839 175.557 174.700 0.030 0.000 1.147 199 T CA 0.984 63.105 62.100 0.035 0.000 1.089 199 T CB -0.386 68.496 68.868 0.023 0.000 0.875 199 T HN 0.572 nan 8.240 nan 0.000 0.541 200 Q N 0.598 120.420 119.800 0.037 0.000 2.260 200 Q HA 0.498 4.838 4.340 -0.000 0.000 0.238 200 Q C -0.749 175.237 176.000 -0.023 0.000 0.948 200 Q CA -0.817 54.995 55.803 0.015 0.000 0.895 200 Q CB 0.900 29.660 28.738 0.035 0.000 1.218 200 Q HN 0.127 nan 8.270 nan 0.000 0.470 201 K N 0.168 120.546 120.400 -0.037 0.000 2.130 201 K HA 0.149 4.469 4.320 -0.000 0.000 0.268 201 K C 0.834 177.378 176.600 -0.094 0.000 0.983 201 K CA -0.124 56.133 56.287 -0.051 0.000 0.893 201 K CB 1.196 33.677 32.500 -0.032 0.000 1.066 201 K HN 0.688 nan 8.250 nan 0.000 0.450 202 T N -1.841 112.657 114.554 -0.092 0.000 2.821 202 T HA -0.027 4.322 4.350 -0.000 0.000 0.267 202 T C 0.987 175.641 174.700 -0.077 0.000 1.046 202 T CA 0.867 62.900 62.100 -0.111 0.000 1.139 202 T CB -0.374 68.447 68.868 -0.078 0.000 0.871 202 T HN 0.341 nan 8.240 nan 0.000 0.454 203 V N -1.938 117.945 119.914 -0.052 0.000 3.126 203 V HA 0.498 4.618 4.120 -0.000 0.000 0.314 203 V C -1.087 174.987 176.094 -0.033 0.000 1.138 203 V CA -1.468 60.810 62.300 -0.037 0.000 1.034 203 V CB 1.703 33.509 31.823 -0.029 0.000 1.075 203 V HN 0.012 nan 8.190 nan 0.000 0.442 204 D N 2.582 122.965 120.400 -0.028 0.000 2.449 204 D HA 0.231 4.871 4.640 -0.000 0.000 0.278 204 D C 0.583 176.861 176.300 -0.037 0.000 1.417 204 D CA 1.230 55.212 54.000 -0.030 0.000 1.192 204 D CB 0.444 41.225 40.800 -0.031 0.000 1.129 204 D HN 0.942 nan 8.370 nan 0.000 0.539 205 G N 0.632 109.411 108.800 -0.034 0.000 2.641 205 G HA2 0.454 4.414 3.960 -0.000 0.000 0.239 205 G HA3 0.454 4.414 3.960 -0.000 0.000 0.239 205 G C -0.157 174.717 174.900 -0.044 0.000 1.402 205 G CA -0.402 44.678 45.100 -0.035 0.000 1.046 205 G HN 0.256 nan 8.290 nan 0.000 0.565 206 V N -0.169 119.723 119.914 -0.036 0.000 2.539 206 V HA 0.639 4.759 4.120 -0.000 0.000 0.292 206 V C 0.225 176.308 176.094 -0.019 0.000 1.045 206 V CA -0.225 62.050 62.300 -0.042 0.000 0.945 206 V CB 1.440 33.242 31.823 -0.035 0.000 0.993 206 V HN 0.693 nan 8.190 nan 0.000 0.464 207 S N 3.262 118.953 115.700 -0.015 0.000 2.666 207 S HA 0.294 4.764 4.470 -0.000 0.000 0.165 207 S C 0.388 175.042 174.600 0.089 0.000 0.865 207 S CA -0.537 57.685 58.200 0.036 0.000 1.038 207 S CB 0.150 63.380 63.200 0.049 0.000 1.507 207 S HN 0.629 nan 8.310 nan 0.000 0.422 208 L N 2.729 124.006 121.223 0.091 0.000 2.191 208 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 208 L C 2.272 179.311 176.870 0.281 0.000 1.103 208 L CA 1.334 56.278 54.840 0.174 0.000 0.769 208 L CB -0.087 42.040 42.059 0.112 0.000 0.908 208 L HN 0.540 nan 8.230 nan 0.000 0.438 209 K N -0.715 119.793 120.400 0.179 0.000 2.029 209 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 209 K C 0.489 177.169 176.600 0.133 0.000 1.042 209 K CA 0.771 57.132 56.287 0.124 0.000 0.949 209 K CB -0.035 32.503 32.500 0.064 0.000 0.740 209 K HN 0.006 nan 8.250 nan 0.000 0.442 210 D N -0.227 120.263 120.400 0.149 0.000 2.485 210 D HA 0.041 4.681 4.640 -0.000 0.000 0.229 210 D C 0.242 176.697 176.300 0.260 0.000 1.101 210 D CA -0.550 53.532 54.000 0.138 0.000 0.906 210 D CB 0.254 41.093 40.800 0.064 0.000 1.019 210 D HN 0.025 nan 8.370 nan 0.000 0.516 211 W N 2.986 124.281 121.300 -0.008 0.000 2.302 211 W HA -0.194 4.466 4.660 -0.000 0.000 0.320 211 W C 2.024 178.542 176.519 -0.002 0.000 1.241 211 W CA 0.918 58.261 57.345 -0.004 0.000 1.264 211 W CB -0.630 28.828 29.460 -0.003 0.000 1.154 211 W HN 0.477 nan 8.180 nan 0.000 0.483 212 R N -0.858 119.788 120.500 0.244 0.000 2.083 212 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 212 R C 2.419 178.775 176.300 0.093 0.000 1.137 212 R CA 1.534 57.716 56.100 0.137 0.000 0.951 212 R CB -1.505 28.854 30.300 0.099 0.000 0.851 212 R HN 0.277 nan 8.270 nan 0.000 0.434 213 G N 0.365 109.217 108.800 0.085 0.000 2.537 213 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 213 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 213 G C 1.188 176.115 174.900 0.045 0.000 1.111 213 G CA 0.845 45.980 45.100 0.058 0.000 0.748 213 G HN 0.488 nan 8.290 nan 0.000 0.564 214 G N -0.418 108.409 108.800 0.045 0.000 3.088 214 G HA2 0.157 4.116 3.960 -0.000 0.000 0.217 214 G HA3 0.157 4.116 3.960 -0.000 0.000 0.217 214 G C 0.833 175.732 174.900 -0.001 0.000 1.159 214 G CA -0.551 44.557 45.100 0.013 0.000 0.760 214 G HN 0.172 nan 8.290 nan 0.000 0.550 215 R N 0.666 121.175 120.500 0.015 0.000 2.531 215 R HA 0.435 4.775 4.340 -0.000 0.000 0.273 215 R C 0.390 176.690 176.300 0.000 0.000 1.070 215 R CA -0.451 55.655 56.100 0.009 0.000 1.112 215 R CB 0.474 30.792 30.300 0.030 0.000 1.049 215 R HN 0.061 nan 8.270 nan 0.000 0.508 216 A N 1.869 124.683 122.820 -0.010 0.000 2.540 216 A HA 0.097 4.417 4.320 -0.000 0.000 0.268 216 A C 1.414 178.985 177.584 -0.022 0.000 1.061 216 A CA 0.836 52.857 52.037 -0.027 0.000 0.821 216 A CB -0.352 18.637 19.000 -0.019 0.000 0.970 216 A HN 0.843 nan 8.150 nan 0.000 0.524 217 A N 3.215 125.995 122.820 -0.066 0.000 1.969 217 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 217 A C 2.137 179.707 177.584 -0.023 0.000 1.169 217 A CA 1.725 53.732 52.037 -0.049 0.000 0.635 217 A CB -0.383 18.525 19.000 -0.153 0.000 0.810 217 A HN 1.722 nan 8.150 nan 0.000 0.445 218 A N -1.338 121.405 122.820 -0.129 0.000 2.238 218 A HA 0.390 4.710 4.320 -0.000 0.000 0.208 218 A C 1.330 178.953 177.584 0.065 0.000 1.177 218 A CA 1.138 53.172 52.037 -0.005 0.000 0.804 218 A CB -0.158 18.790 19.000 -0.087 0.000 0.823 218 A HN 0.876 nan 8.150 nan 0.000 0.482 219 V N -0.438 119.503 119.914 0.046 0.000 3.261 219 V HA 0.300 4.420 4.120 -0.000 0.000 0.330 219 V C -1.035 175.092 176.094 0.055 0.000 1.461 219 V CA -0.249 62.080 62.300 0.048 0.000 1.127 219 V CB -0.228 31.610 31.823 0.025 0.000 1.044 219 V HN 0.499 nan 8.190 nan 0.000 0.499 220 N N 0.186 118.931 118.700 0.075 0.000 2.494 220 N HA 0.531 5.270 4.740 -0.000 0.000 0.270 220 N C -1.134 174.440 175.510 0.108 0.000 1.285 220 N CA -0.415 52.682 53.050 0.079 0.000 0.812 220 N CB 2.503 41.032 38.487 0.071 0.000 1.557 220 N HN 0.078 nan 8.380 nan 0.000 0.487 221 I N 2.040 122.675 120.570 0.109 0.000 2.312 221 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 221 I C -0.162 176.067 176.117 0.187 0.000 1.031 221 I CA -0.291 61.098 61.300 0.147 0.000 1.293 221 I CB 0.504 38.570 38.000 0.111 0.000 1.403 221 I HN 0.248 nan 8.210 nan 0.000 0.484 222 I N 8.776 129.468 120.570 0.203 0.000 2.382 222 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 222 I C -2.400 173.791 176.117 0.124 0.000 1.007 222 I CA -2.022 59.372 61.300 0.156 0.000 1.142 222 I CB 1.505 39.571 38.000 0.111 0.000 1.289 222 I HN 0.236 nan 8.210 nan 0.000 0.453 223 P HA 0.267 nan 4.420 nan 0.000 0.274 223 P C -0.781 176.417 177.300 -0.171 0.000 1.231 223 P CA -0.217 62.756 63.100 -0.213 0.000 0.790 223 P CB 1.065 32.677 31.700 -0.147 0.000 0.951 224 S N -0.838 114.706 115.700 -0.260 0.000 2.595 224 S HA 0.595 5.064 4.470 -0.000 0.000 0.270 224 S C -0.528 173.968 174.600 -0.173 0.000 1.145 224 S CA -0.772 57.334 58.200 -0.157 0.000 0.825 224 S CB 0.592 63.731 63.200 -0.102 0.000 1.107 224 S HN 0.496 nan 8.310 nan 0.000 0.461 225 T N -1.151 113.331 114.554 -0.120 0.000 2.824 225 T HA 0.764 5.113 4.350 -0.000 0.000 0.277 225 T C -0.011 174.635 174.700 -0.089 0.000 0.975 225 T CA -0.311 61.726 62.100 -0.104 0.000 0.966 225 T CB 1.393 70.213 68.868 -0.080 0.000 1.054 225 T HN 1.272 nan 8.240 nan 0.000 0.533 226 T N -0.941 113.570 114.554 -0.072 0.000 3.295 226 T HA 0.524 4.874 4.350 -0.000 0.000 0.331 226 T C 0.958 175.630 174.700 -0.046 0.000 1.142 226 T CA -0.073 61.991 62.100 -0.060 0.000 1.078 226 T CB 0.834 69.669 68.868 -0.054 0.000 1.150 226 T HN 0.939 nan 8.240 nan 0.000 0.465 227 G N 1.861 110.636 108.800 -0.042 0.000 2.813 227 G HA2 0.288 4.248 3.960 -0.000 0.000 0.209 227 G HA3 0.288 4.248 3.960 -0.000 0.000 0.209 227 G C 1.688 176.568 174.900 -0.033 0.000 1.150 227 G CA 0.746 45.826 45.100 -0.034 0.000 0.785 227 G HN 1.045 nan 8.290 nan 0.000 0.535 228 A N 1.194 123.991 122.820 -0.037 0.000 1.997 228 A HA 0.063 4.383 4.320 -0.000 0.000 0.221 228 A C 2.716 180.276 177.584 -0.041 0.000 1.172 228 A CA 2.384 54.396 52.037 -0.041 0.000 0.645 228 A CB -0.607 18.368 19.000 -0.041 0.000 0.813 228 A HN 0.685 nan 8.150 nan 0.000 0.454 229 A N 0.854 123.652 122.820 -0.035 0.000 1.825 229 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 229 A C 2.128 179.696 177.584 -0.027 0.000 1.206 229 A CA 2.012 54.030 52.037 -0.032 0.000 0.609 229 A CB -0.616 18.369 19.000 -0.025 0.000 0.851 229 A HN 0.682 nan 8.150 nan 0.000 0.445 230 K N -0.093 120.293 120.400 -0.023 0.000 2.113 230 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 230 K C 1.996 178.584 176.600 -0.019 0.000 1.047 230 K CA 1.670 57.947 56.287 -0.018 0.000 0.928 230 K CB -0.624 31.867 32.500 -0.016 0.000 0.716 230 K HN 0.288 nan 8.250 nan 0.000 0.446 231 A N 1.878 124.684 122.820 -0.023 0.000 1.917 231 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 231 A C 2.400 179.968 177.584 -0.027 0.000 1.182 231 A CA 1.855 53.878 52.037 -0.024 0.000 0.633 231 A CB -0.986 17.998 19.000 -0.027 0.000 0.819 231 A HN 0.245 nan 8.150 nan 0.000 0.448 232 V N 0.190 120.085 119.914 -0.032 0.000 2.688 232 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 232 V C 2.323 178.403 176.094 -0.022 0.000 1.084 232 V CA 2.160 64.440 62.300 -0.033 0.000 1.103 232 V CB -0.876 30.923 31.823 -0.040 0.000 0.688 232 V HN 0.599 nan 8.190 nan 0.000 0.480 233 G N -0.928 107.861 108.800 -0.018 0.000 2.432 233 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 233 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 233 G C 1.514 176.408 174.900 -0.010 0.000 1.135 233 G CA 1.071 46.165 45.100 -0.010 0.000 0.767 233 G HN 0.503 nan 8.290 nan 0.000 0.550 234 M N -0.056 119.534 119.600 -0.016 0.000 2.193 234 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 234 M C 2.599 178.882 176.300 -0.028 0.000 1.071 234 M CA 0.795 56.083 55.300 -0.020 0.000 1.140 234 M CB -0.046 32.540 32.600 -0.024 0.000 1.369 234 M HN 0.092 nan 8.290 nan 0.000 0.423 235 V N 0.186 120.079 119.914 -0.034 0.000 2.548 235 V HA -0.075 4.044 4.120 -0.000 0.000 0.249 235 V C 1.160 177.240 176.094 -0.024 0.000 1.055 235 V CA 1.099 63.371 62.300 -0.047 0.000 1.065 235 V CB -0.244 31.545 31.823 -0.057 0.000 0.681 235 V HN 0.372 nan 8.190 nan 0.000 0.462 236 I N 0.238 120.806 120.570 -0.004 0.000 2.698 236 I HA 0.230 4.400 4.170 -0.000 0.000 0.276 236 I C -1.872 174.255 176.117 0.018 0.000 1.166 236 I CA -1.582 59.733 61.300 0.024 0.000 1.101 236 I CB 1.821 39.846 38.000 0.042 0.000 1.305 236 I HN 0.075 nan 8.210 nan 0.000 0.526 237 P HA -0.278 nan 4.420 nan 0.000 0.217 237 P C 1.763 179.073 177.300 0.017 0.000 1.158 237 P CA 1.770 64.879 63.100 0.015 0.000 0.887 237 P CB 0.117 31.828 31.700 0.018 0.000 0.792 238 S N -1.531 114.183 115.700 0.022 0.000 2.462 238 S HA -0.170 4.299 4.470 -0.000 0.000 0.243 238 S C 1.604 176.214 174.600 0.017 0.000 1.003 238 S CA 1.845 60.058 58.200 0.021 0.000 0.970 238 S CB -1.859 61.355 63.200 0.023 0.000 0.762 238 S HN 0.362 nan 8.310 nan 0.000 0.510 239 T N -2.062 112.500 114.554 0.013 0.000 3.069 239 T HA 0.287 4.636 4.350 -0.000 0.000 0.252 239 T C 0.467 175.171 174.700 0.007 0.000 1.053 239 T CA -0.607 61.498 62.100 0.008 0.000 0.964 239 T CB -0.151 68.715 68.868 -0.003 0.000 1.005 239 T HN 0.063 nan 8.240 nan 0.000 0.532 240 K N 1.764 122.168 120.400 0.007 0.000 2.561 240 K HA 0.166 4.485 4.320 -0.000 0.000 0.280 240 K C 1.595 178.200 176.600 0.008 0.000 0.975 240 K CA 1.157 57.447 56.287 0.006 0.000 1.024 240 K CB -0.147 32.357 32.500 0.007 0.000 0.883 240 K HN 0.507 nan 8.250 nan 0.000 0.496 241 G N 2.655 111.458 108.800 0.006 0.000 2.219 241 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.271 241 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.271 241 G C 0.867 175.775 174.900 0.013 0.000 0.991 241 G CA 1.300 46.405 45.100 0.008 0.000 0.685 241 G HN 0.674 nan 8.290 nan 0.000 0.531 242 K N -1.615 118.793 120.400 0.014 0.000 2.335 242 K HA 0.358 4.678 4.320 -0.000 0.000 0.195 242 K C 0.718 177.331 176.600 0.021 0.000 1.058 242 K CA 0.091 56.391 56.287 0.022 0.000 0.988 242 K CB 0.391 32.907 32.500 0.026 0.000 0.880 242 K HN 0.267 nan 8.250 nan 0.000 0.513 243 L N -0.150 121.079 121.223 0.009 0.000 2.335 243 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 243 L C -0.064 176.806 176.870 0.001 0.000 1.016 243 L CA -0.094 54.748 54.840 0.004 0.000 0.805 243 L CB 1.852 43.904 42.059 -0.012 0.000 1.311 243 L HN -0.089 nan 8.230 nan 0.000 0.456 244 T N -0.993 113.560 114.554 -0.002 0.000 3.142 244 T HA 0.582 4.932 4.350 -0.000 0.000 0.379 244 T C -1.048 173.649 174.700 -0.006 0.000 1.820 244 T CA -0.019 62.077 62.100 -0.006 0.000 1.086 244 T CB 0.514 69.380 68.868 -0.003 0.000 1.723 244 T HN 1.087 nan 8.240 nan 0.000 0.496 245 G N 2.059 110.850 108.800 -0.015 0.000 2.606 245 G HA2 0.720 4.680 3.960 -0.000 0.000 0.300 245 G HA3 0.720 4.680 3.960 -0.000 0.000 0.300 245 G C -1.074 173.804 174.900 -0.036 0.000 1.360 245 G CA -0.263 44.830 45.100 -0.013 0.000 0.783 245 G HN 1.073 nan 8.290 nan 0.000 0.484 246 M N -1.179 118.393 119.600 -0.047 0.000 2.775 246 M HA 0.898 5.378 4.480 -0.000 0.000 0.296 246 M C -0.535 175.683 176.300 -0.136 0.000 1.248 246 M CA -0.919 54.306 55.300 -0.125 0.000 0.800 246 M CB 2.041 34.521 32.600 -0.200 0.000 1.765 246 M HN 0.838 nan 8.290 nan 0.000 0.472 247 S N -0.437 115.106 115.700 -0.261 0.000 2.599 247 S HA 0.828 5.298 4.470 -0.000 0.000 0.287 247 S C -1.996 172.362 174.600 -0.403 0.000 1.105 247 S CA -0.569 57.526 58.200 -0.175 0.000 0.899 247 S CB 1.499 64.650 63.200 -0.081 0.000 1.100 247 S HN 0.579 nan 8.310 nan 0.000 0.482 248 F N 2.909 122.894 119.950 0.058 0.000 2.610 248 F HA 0.491 5.018 4.527 -0.000 0.000 0.355 248 F C 0.350 176.197 175.800 0.079 0.000 1.140 248 F CA -0.763 57.270 58.000 0.055 0.000 1.037 248 F CB 1.346 40.370 39.000 0.040 0.000 1.287 248 F HN 0.382 nan 8.300 nan 0.000 0.457 249 R N 2.531 123.160 120.500 0.216 0.000 2.442 249 R HA 0.519 4.859 4.340 -0.000 0.000 0.291 249 R C -0.297 176.129 176.300 0.210 0.000 1.069 249 R CA -0.231 55.989 56.100 0.200 0.000 1.022 249 R CB 0.861 31.254 30.300 0.154 0.000 0.976 249 R HN 0.471 nan 8.270 nan 0.000 0.443 250 V N 0.287 120.312 119.914 0.185 0.000 3.102 250 V HA 0.527 4.647 4.120 -0.000 0.000 0.312 250 V C -2.428 173.774 176.094 0.180 0.000 1.135 250 V CA -2.733 59.661 62.300 0.156 0.000 1.022 250 V CB 2.451 34.333 31.823 0.098 0.000 1.056 250 V HN 0.426 nan 8.190 nan 0.000 0.436 251 P HA 0.167 nan 4.420 nan 0.000 0.251 251 P C -0.215 177.127 177.300 0.070 0.000 1.624 251 P CA 0.703 63.988 63.100 0.307 0.000 0.907 251 P CB -0.893 30.935 31.700 0.213 0.000 1.867 252 T N -3.592 110.770 114.554 -0.319 0.000 2.893 252 T HA 0.395 4.745 4.350 -0.000 0.000 0.293 252 T C -2.164 172.049 174.700 -0.812 0.000 1.027 252 T CA -2.473 59.394 62.100 -0.388 0.000 0.988 252 T CB 2.445 71.203 68.868 -0.183 0.000 1.043 252 T HN -0.191 nan 8.240 nan 0.000 0.461 253 P HA 0.043 nan 4.420 nan 0.000 0.217 253 P C 0.004 177.145 177.300 -0.264 0.000 1.150 253 P CA 1.233 64.107 63.100 -0.377 0.000 0.832 253 P CB 0.133 31.753 31.700 -0.134 0.000 0.787 254 D N -2.730 117.538 120.400 -0.219 0.000 2.653 254 D HA 0.359 4.999 4.640 -0.000 0.000 0.258 254 D C -1.582 174.637 176.300 -0.134 0.000 1.252 254 D CA -0.512 53.400 54.000 -0.147 0.000 0.777 254 D CB 1.431 42.170 40.800 -0.103 0.000 1.339 254 D HN -0.219 nan 8.370 nan 0.000 0.422 255 V N 0.521 120.347 119.914 -0.146 0.000 3.301 255 V HA 0.004 4.124 4.120 -0.000 0.000 0.474 255 V C -0.547 175.393 176.094 -0.256 0.000 0.682 255 V CA 0.327 62.540 62.300 -0.144 0.000 2.015 255 V CB -1.192 30.641 31.823 0.018 0.000 2.470 255 V HN 0.614 nan 8.190 nan 0.000 0.499 256 S N 3.041 118.395 115.700 -0.577 0.000 2.638 256 S HA 0.905 5.375 4.470 -0.000 0.000 0.302 256 S C -0.416 173.899 174.600 -0.475 0.000 1.096 256 S CA -0.461 57.344 58.200 -0.659 0.000 0.953 256 S CB 2.631 65.119 63.200 -1.187 0.000 1.107 256 S HN 1.356 nan 8.310 nan 0.000 0.503 257 V N 1.714 121.448 119.914 -0.300 0.000 2.789 257 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 257 V C -1.379 174.641 176.094 -0.123 0.000 1.073 257 V CA -0.511 61.556 62.300 -0.388 0.000 0.921 257 V CB 1.940 33.134 31.823 -1.048 0.000 1.009 257 V HN 0.690 nan 8.190 nan 0.000 0.426 258 V N 4.809 124.666 119.914 -0.095 0.000 2.435 258 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 258 V C -0.550 175.485 176.094 -0.099 0.000 1.030 258 V CA -0.457 61.814 62.300 -0.049 0.000 0.881 258 V CB 1.740 33.529 31.823 -0.056 0.000 0.983 258 V HN 0.986 nan 8.190 nan 0.000 0.445 259 D N 4.144 124.512 120.400 -0.054 0.000 2.479 259 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 259 D C -0.677 175.624 176.300 0.002 0.000 1.119 259 D CA -0.404 53.575 54.000 -0.036 0.000 0.922 259 D CB 0.921 41.703 40.800 -0.030 0.000 1.014 259 D HN 0.361 nan 8.370 nan 0.000 0.510 260 L N 3.315 124.545 121.223 0.012 0.000 2.281 260 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 260 L C -0.621 176.306 176.870 0.095 0.000 1.074 260 L CA 0.205 55.066 54.840 0.036 0.000 0.817 260 L CB 1.188 43.250 42.059 0.005 0.000 1.168 260 L HN 0.264 nan 8.230 nan 0.000 0.434 261 T N 7.174 121.764 114.554 0.060 0.000 2.791 261 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 261 T C -0.701 173.994 174.700 -0.008 0.000 0.999 261 T CA -0.116 61.960 62.100 -0.040 0.000 0.952 261 T CB 0.301 69.080 68.868 -0.147 0.000 0.938 261 T HN 0.466 nan 8.240 nan 0.000 0.444 262 F N 0.513 120.305 119.950 -0.265 0.000 2.664 262 F HA 0.810 5.337 4.527 -0.000 0.000 0.317 262 F C -0.887 174.785 175.800 -0.214 0.000 1.108 262 F CA -1.884 55.999 58.000 -0.194 0.000 0.957 262 F CB 1.571 40.530 39.000 -0.070 0.000 1.365 262 F HN 0.353 nan 8.300 nan 0.000 0.475 263 R N 1.794 122.207 120.500 -0.145 0.000 2.393 263 R HA 0.798 5.138 4.340 -0.000 0.000 0.315 263 R C -0.657 175.691 176.300 0.080 0.000 0.952 263 R CA -0.693 55.307 56.100 -0.166 0.000 0.842 263 R CB 1.441 31.749 30.300 0.012 0.000 1.163 263 R HN 1.114 nan 8.270 nan 0.000 0.450 264 A N 2.622 125.476 122.820 0.056 0.000 2.366 264 A HA 0.182 4.502 4.320 -0.000 0.000 0.249 264 A C 0.823 178.528 177.584 0.201 0.000 1.084 264 A CA -0.243 51.975 52.037 0.303 0.000 0.794 264 A CB 0.635 19.881 19.000 0.409 0.000 1.034 264 A HN 0.889 nan 8.150 nan 0.000 0.491 265 T N 0.484 115.160 114.554 0.204 0.000 2.812 265 T HA 0.004 4.353 4.350 -0.000 0.000 0.264 265 T C 1.050 175.812 174.700 0.104 0.000 1.042 265 T CA 1.710 63.887 62.100 0.128 0.000 1.140 265 T CB -0.171 68.760 68.868 0.105 0.000 0.870 265 T HN 0.834 nan 8.240 nan 0.000 0.445 266 R N 0.975 121.548 120.500 0.122 0.000 2.856 266 R HA 0.526 4.866 4.340 -0.000 0.000 0.258 266 R C -1.427 174.954 176.300 0.134 0.000 1.066 266 R CA -0.949 55.208 56.100 0.095 0.000 1.045 266 R CB 0.771 31.106 30.300 0.058 0.000 1.178 266 R HN -0.097 nan 8.270 nan 0.000 0.499 267 D N 0.452 120.915 120.400 0.106 0.000 2.350 267 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 267 D C -0.260 176.142 176.300 0.170 0.000 1.119 267 D CA 0.501 54.580 54.000 0.131 0.000 0.886 267 D CB 1.787 42.639 40.800 0.086 0.000 1.195 267 D HN 0.537 nan 8.370 nan 0.000 0.437 268 T N -0.673 114.032 114.554 0.253 0.000 2.637 268 T HA 0.503 4.853 4.350 -0.000 0.000 0.303 268 T C -1.532 173.327 174.700 0.265 0.000 1.288 268 T CA -0.534 61.717 62.100 0.251 0.000 1.040 268 T CB 0.965 70.039 68.868 0.343 0.000 1.644 268 T HN 0.359 nan 8.240 nan 0.000 0.480 269 S N 0.350 116.121 115.700 0.118 0.000 2.548 269 S HA 0.549 5.019 4.470 -0.000 0.000 0.286 269 S C 0.818 175.254 174.600 -0.273 0.000 1.098 269 S CA -0.634 57.590 58.200 0.041 0.000 0.930 269 S CB 1.396 64.633 63.200 0.062 0.000 1.070 269 S HN 0.695 nan 8.310 nan 0.000 0.480 270 I N 1.768 122.163 120.570 -0.293 0.000 2.423 270 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 270 I C 2.156 178.146 176.117 -0.212 0.000 1.151 270 I CA 1.829 62.888 61.300 -0.400 0.000 1.421 270 I CB -0.671 37.269 38.000 -0.100 0.000 1.079 270 I HN 0.816 nan 8.210 nan 0.000 0.431 271 Q N 0.334 120.078 119.800 -0.093 0.000 2.079 271 Q HA -0.165 4.174 4.340 -0.000 0.000 0.200 271 Q C 2.176 178.143 176.000 -0.055 0.000 0.974 271 Q CA 1.780 57.558 55.803 -0.042 0.000 0.840 271 Q CB -0.287 28.452 28.738 0.001 0.000 0.898 271 Q HN 0.566 nan 8.270 nan 0.000 0.430 272 E N 0.100 120.274 120.200 -0.043 0.000 2.038 272 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 272 E C 1.950 178.515 176.600 -0.059 0.000 1.000 272 E CA 1.173 57.596 56.400 0.039 0.000 0.803 272 E CB -0.213 29.598 29.700 0.185 0.000 0.750 272 E HN 0.335 nan 8.360 nan 0.000 0.448 273 I N 1.229 121.586 120.570 -0.354 0.000 2.118 273 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 273 I C 2.397 178.256 176.117 -0.431 0.000 1.070 273 I CA 1.555 62.437 61.300 -0.697 0.000 1.327 273 I CB -0.423 37.115 38.000 -0.770 0.000 1.034 273 I HN 0.152 nan 8.210 nan 0.000 0.405 274 D N 1.204 121.451 120.400 -0.256 0.000 2.108 274 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 274 D C 2.149 178.359 176.300 -0.149 0.000 0.995 274 D CA 1.891 55.821 54.000 -0.117 0.000 0.834 274 D CB -0.010 40.817 40.800 0.045 0.000 0.967 274 D HN 0.159 nan 8.370 nan 0.000 0.446 275 K N 0.035 120.377 120.400 -0.097 0.000 2.044 275 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 275 K C 2.276 178.809 176.600 -0.111 0.000 1.049 275 K CA 1.269 57.502 56.287 -0.090 0.000 0.927 275 K CB -0.347 32.136 32.500 -0.029 0.000 0.713 275 K HN 0.212 nan 8.250 nan 0.000 0.443 276 A N 1.815 124.594 122.820 -0.068 0.000 1.873 276 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 276 A C 2.189 179.699 177.584 -0.124 0.000 1.193 276 A CA 1.686 53.719 52.037 -0.006 0.000 0.629 276 A CB -0.800 18.307 19.000 0.177 0.000 0.826 276 A HN 0.221 nan 8.150 nan 0.000 0.447 277 I N -0.577 119.827 120.570 -0.277 0.000 2.208 277 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 277 I C 2.510 178.423 176.117 -0.340 0.000 1.097 277 I CA 1.897 62.976 61.300 -0.368 0.000 1.363 277 I CB -0.371 37.198 38.000 -0.718 0.000 1.051 277 I HN 0.346 nan 8.210 nan 0.000 0.413 278 K N 0.485 120.633 120.400 -0.420 0.000 2.057 278 K HA -0.190 4.129 4.320 -0.000 0.000 0.207 278 K C 2.266 178.631 176.600 -0.392 0.000 1.049 278 K CA 0.969 56.823 56.287 -0.721 0.000 0.931 278 K CB -0.160 31.810 32.500 -0.883 0.000 0.714 278 K HN 0.128 nan 8.250 nan 0.000 0.440 279 K N 1.359 121.630 120.400 -0.214 0.000 2.009 279 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 279 K C 2.125 178.685 176.600 -0.066 0.000 1.049 279 K CA 1.669 57.906 56.287 -0.083 0.000 0.929 279 K CB -0.296 32.194 32.500 -0.016 0.000 0.714 279 K HN 0.114 nan 8.250 nan 0.000 0.440 280 A N 1.164 123.919 122.820 -0.109 0.000 1.892 280 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 280 A C 2.399 179.783 177.584 -0.334 0.000 1.188 280 A CA 2.553 54.395 52.037 -0.326 0.000 0.631 280 A CB -0.862 17.872 19.000 -0.443 0.000 0.822 280 A HN 0.487 nan 8.150 nan 0.000 0.447 281 A N -0.805 121.902 122.820 -0.188 0.000 1.940 281 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 281 A C 1.998 179.594 177.584 0.021 0.000 1.176 281 A CA 1.765 53.775 52.037 -0.045 0.000 0.631 281 A CB -0.522 18.552 19.000 0.123 0.000 0.814 281 A HN 0.694 nan 8.150 nan 0.000 0.446 282 Q N -0.764 119.053 119.800 0.029 0.000 2.403 282 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 282 Q C 1.305 177.331 176.000 0.043 0.000 0.932 282 Q CA 0.979 56.826 55.803 0.073 0.000 0.945 282 Q CB 0.164 28.960 28.738 0.096 0.000 1.045 282 Q HN 0.909 nan 8.270 nan 0.000 0.511 283 T N -3.058 111.501 114.554 0.007 0.000 2.639 283 T HA -0.033 4.317 4.350 -0.000 0.000 0.156 283 T C 1.064 175.807 174.700 0.071 0.000 0.817 283 T CA -0.123 62.019 62.100 0.070 0.000 0.914 283 T CB -0.840 68.130 68.868 0.169 0.000 2.461 283 T HN 0.204 nan 8.240 nan 0.000 0.367 284 Y N 1.119 121.437 120.300 0.030 0.000 2.619 284 Y HA 0.522 5.072 4.550 -0.000 0.000 0.308 284 Y C 1.420 177.350 175.900 0.049 0.000 1.192 284 Y CA -0.263 57.859 58.100 0.036 0.000 1.319 284 Y CB -0.519 37.964 38.460 0.038 0.000 1.030 284 Y HN 0.092 nan 8.280 nan 0.000 0.517 285 M N 0.146 119.565 119.600 -0.302 0.000 2.268 285 M HA 0.180 4.660 4.480 -0.000 0.000 0.355 285 M C 0.177 176.422 176.300 -0.092 0.000 0.938 285 M CA -0.201 54.964 55.300 -0.226 0.000 1.025 285 M CB 0.112 32.495 32.600 -0.362 0.000 1.773 285 M HN 0.159 nan 8.290 nan 0.000 0.613 286 K N 0.886 121.256 120.400 -0.049 0.000 2.524 286 K HA 0.216 4.536 4.320 -0.000 0.000 0.279 286 K C 1.258 177.862 176.600 0.005 0.000 0.993 286 K CA 1.600 57.888 56.287 0.002 0.000 1.030 286 K CB 0.336 32.849 32.500 0.022 0.000 0.891 286 K HN 0.443 nan 8.250 nan 0.000 0.488 287 G N 3.698 112.507 108.800 0.015 0.000 2.336 287 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.233 287 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.233 287 G C 0.637 175.539 174.900 0.004 0.000 1.053 287 G CA 0.228 45.333 45.100 0.008 0.000 0.625 287 G HN 0.535 nan 8.290 nan 0.000 0.511 288 I N 0.124 120.693 120.570 -0.003 0.000 2.947 288 I HA 0.443 4.612 4.170 -0.000 0.000 0.263 288 I C 1.194 177.320 176.117 0.014 0.000 1.130 288 I CA 0.569 61.864 61.300 -0.007 0.000 1.448 288 I CB -0.289 37.693 38.000 -0.032 0.000 1.222 288 I HN 0.273 nan 8.210 nan 0.000 0.453 289 L N 0.936 122.166 121.223 0.012 0.000 2.341 289 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 289 L C -0.384 176.548 176.870 0.104 0.000 1.005 289 L CA -0.243 54.623 54.840 0.044 0.000 0.818 289 L CB 1.796 43.849 42.059 -0.009 0.000 1.259 289 L HN 0.138 nan 8.230 nan 0.000 0.418 290 G N 2.701 111.608 108.800 0.178 0.000 2.818 290 G HA2 0.720 4.680 3.960 -0.000 0.000 0.286 290 G HA3 0.720 4.680 3.960 -0.000 0.000 0.286 290 G C -1.583 173.569 174.900 0.420 0.000 1.364 290 G CA -0.544 44.712 45.100 0.260 0.000 0.938 290 G HN 0.605 nan 8.290 nan 0.000 0.490 291 F N -2.185 117.852 119.950 0.146 0.000 2.754 291 F HA 0.888 5.414 4.527 -0.000 0.000 0.320 291 F C -0.716 175.150 175.800 0.109 0.000 1.156 291 F CA -1.470 56.634 58.000 0.174 0.000 0.950 291 F CB 1.882 41.028 39.000 0.242 0.000 1.388 291 F HN 0.686 nan 8.300 nan 0.000 0.485 292 T N -0.047 114.563 114.554 0.093 0.000 3.105 292 T HA 0.281 4.631 4.350 -0.000 0.000 0.321 292 T C -0.971 173.743 174.700 0.023 0.000 1.135 292 T CA -0.480 61.574 62.100 -0.077 0.000 1.053 292 T CB 1.150 70.008 68.868 -0.017 0.000 1.133 292 T HN 0.731 nan 8.240 nan 0.000 0.463 293 D N 2.783 123.173 120.400 -0.016 0.000 2.339 293 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 293 D C 0.619 176.913 176.300 -0.010 0.000 1.050 293 D CA 0.323 54.343 54.000 0.033 0.000 0.856 293 D CB 0.829 41.660 40.800 0.053 0.000 0.922 293 D HN 0.656 nan 8.370 nan 0.000 0.518 294 E N 0.882 121.051 120.200 -0.051 0.000 2.322 294 E HA 0.135 4.485 4.350 -0.000 0.000 0.257 294 E C 0.138 176.708 176.600 -0.051 0.000 1.155 294 E CA -0.433 55.925 56.400 -0.070 0.000 0.936 294 E CB 0.908 30.531 29.700 -0.127 0.000 1.130 294 E HN -0.104 nan 8.360 nan 0.000 0.465 295 E N 1.665 121.828 120.200 -0.062 0.000 2.127 295 E HA 0.177 4.527 4.350 -0.000 0.000 0.262 295 E C -0.362 176.184 176.600 -0.090 0.000 1.144 295 E CA -0.027 56.349 56.400 -0.040 0.000 1.144 295 E CB -0.291 29.390 29.700 -0.031 0.000 1.297 295 E HN 0.301 nan 8.360 nan 0.000 0.469 296 L N 0.540 121.687 121.223 -0.128 0.000 2.448 296 L HA 0.518 4.858 4.340 -0.000 0.000 0.258 296 L C 0.635 177.375 176.870 -0.217 0.000 1.104 296 L CA -1.059 53.605 54.840 -0.293 0.000 0.800 296 L CB 0.852 42.533 42.059 -0.631 0.000 1.241 296 L HN 0.037 nan 8.230 nan 0.000 0.472 297 V N -3.348 116.358 119.914 -0.346 0.000 3.160 297 V HA 0.399 4.518 4.120 -0.000 0.000 0.310 297 V C 0.764 176.622 176.094 -0.394 0.000 1.181 297 V CA -0.074 62.073 62.300 -0.255 0.000 1.047 297 V CB 1.332 33.096 31.823 -0.100 0.000 1.068 297 V HN 0.896 nan 8.190 nan 0.000 0.441 298 S N 1.638 117.196 115.700 -0.237 0.000 2.401 298 S HA -0.319 4.151 4.470 -0.000 0.000 0.236 298 S C 2.064 176.630 174.600 -0.056 0.000 1.058 298 S CA 2.700 60.867 58.200 -0.055 0.000 1.151 298 S CB -1.485 61.800 63.200 0.142 0.000 1.049 298 S HN 2.142 nan 8.310 nan 0.000 0.432 299 A N 2.515 125.273 122.820 -0.104 0.000 1.971 299 A HA -0.254 4.065 4.320 -0.000 0.000 0.222 299 A C 1.933 179.387 177.584 -0.217 0.000 1.182 299 A CA 2.118 54.072 52.037 -0.137 0.000 0.649 299 A CB -1.229 17.691 19.000 -0.133 0.000 0.818 299 A HN 0.661 nan 8.150 nan 0.000 0.458 300 D N -1.425 118.753 120.400 -0.369 0.000 2.309 300 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 300 D C 0.898 176.781 176.300 -0.695 0.000 0.968 300 D CA 0.938 54.589 54.000 -0.581 0.000 0.882 300 D CB -0.225 40.088 40.800 -0.812 0.000 0.918 300 D HN 0.615 nan 8.370 nan 0.000 0.503 301 F N 0.405 120.182 119.950 -0.288 0.000 2.695 301 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 301 F C 1.208 176.933 175.800 -0.125 0.000 1.091 301 F CA -0.421 57.460 58.000 -0.199 0.000 1.300 301 F CB 0.101 38.989 39.000 -0.186 0.000 1.071 301 F HN -0.248 nan 8.300 nan 0.000 0.578 302 I N 2.082 122.639 120.570 -0.022 0.000 2.752 302 I HA -0.180 3.990 4.170 -0.000 0.000 0.289 302 I C 0.582 176.616 176.117 -0.138 0.000 1.197 302 I CA 0.574 61.840 61.300 -0.056 0.000 1.432 302 I CB 0.035 37.955 38.000 -0.134 0.000 1.359 302 I HN 0.377 nan 8.210 nan 0.000 0.571 303 N N 2.462 121.037 118.700 -0.207 0.000 2.909 303 N HA -0.183 4.557 4.740 -0.000 0.000 0.242 303 N C -0.026 175.335 175.510 -0.247 0.000 0.975 303 N CA 0.792 53.413 53.050 -0.715 0.000 0.921 303 N CB -1.017 37.039 38.487 -0.719 0.000 1.112 303 N HN 0.676 nan 8.380 nan 0.000 0.581 304 D N 1.534 121.957 120.400 0.039 0.000 2.339 304 D HA 0.088 4.728 4.640 -0.000 0.000 0.256 304 D C 1.040 177.495 176.300 0.260 0.000 1.214 304 D CA -0.052 54.031 54.000 0.138 0.000 0.877 304 D CB 0.075 40.987 40.800 0.187 0.000 1.111 304 D HN 0.445 nan 8.370 nan 0.000 0.478 305 N N 2.698 121.501 118.700 0.171 0.000 2.370 305 N HA -0.012 4.728 4.740 -0.000 0.000 0.198 305 N C 0.056 175.568 175.510 0.003 0.000 1.156 305 N CA -0.527 52.522 53.050 -0.002 0.000 0.839 305 N CB 0.476 38.661 38.487 -0.503 0.000 0.989 305 N HN -0.010 nan 8.380 nan 0.000 0.468 306 R N 0.639 121.186 120.500 0.078 0.000 2.594 306 R HA 0.189 4.529 4.340 -0.000 0.000 0.272 306 R C 1.062 177.429 176.300 0.110 0.000 1.074 306 R CA -0.103 56.045 56.100 0.080 0.000 1.105 306 R CB 0.786 31.149 30.300 0.106 0.000 1.008 306 R HN 0.020 nan 8.270 nan 0.000 0.472 307 S N -0.278 115.469 115.700 0.078 0.000 2.406 307 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 307 S C 0.472 175.123 174.600 0.085 0.000 1.020 307 S CA 1.013 59.262 58.200 0.082 0.000 0.965 307 S CB 0.114 63.330 63.200 0.027 0.000 0.798 307 S HN 0.555 nan 8.310 nan 0.000 0.488 308 S N 0.352 116.103 115.700 0.084 0.000 2.689 308 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 308 S C -1.360 173.330 174.600 0.150 0.000 1.176 308 S CA -0.590 57.665 58.200 0.091 0.000 1.014 308 S CB 1.660 64.870 63.200 0.017 0.000 1.071 308 S HN 0.028 nan 8.310 nan 0.000 0.478 309 V N 7.682 127.715 119.914 0.198 0.000 2.293 309 V HA 0.501 4.621 4.120 -0.000 0.000 0.275 309 V C -0.736 175.548 176.094 0.318 0.000 1.021 309 V CA -0.625 61.834 62.300 0.264 0.000 0.815 309 V CB 0.380 32.384 31.823 0.302 0.000 1.025 309 V HN 0.903 nan 8.190 nan 0.000 0.448 310 Y N 5.506 125.930 120.300 0.207 0.000 2.610 310 Y HA 0.201 4.751 4.550 -0.000 0.000 0.332 310 Y C 0.473 176.544 175.900 0.284 0.000 1.201 310 Y CA 0.027 58.240 58.100 0.189 0.000 1.465 310 Y CB 0.670 39.206 38.460 0.126 0.000 1.283 310 Y HN 0.708 nan 8.280 nan 0.000 0.563 311 D N 4.664 124.871 120.400 -0.322 0.000 2.467 311 D HA 0.074 4.714 4.640 -0.000 0.000 0.220 311 D C 0.703 176.602 176.300 -0.668 0.000 1.103 311 D CA 0.185 54.048 54.000 -0.228 0.000 0.886 311 D CB 1.383 42.273 40.800 0.150 0.000 1.025 311 D HN 0.802 nan 8.370 nan 0.000 0.514 312 S N 3.751 119.100 115.700 -0.585 0.000 2.351 312 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 312 S C 1.782 176.315 174.600 -0.113 0.000 1.035 312 S CA 1.038 59.023 58.200 -0.358 0.000 1.031 312 S CB 0.154 63.359 63.200 0.009 0.000 0.928 312 S HN 0.399 nan 8.310 nan 0.000 0.433 313 K N 1.455 121.834 120.400 -0.035 0.000 2.009 313 K HA 0.009 4.329 4.320 -0.000 0.000 0.210 313 K C 2.386 178.998 176.600 0.019 0.000 1.049 313 K CA 1.359 57.653 56.287 0.012 0.000 0.929 313 K CB -1.255 31.261 32.500 0.027 0.000 0.714 313 K HN 0.442 nan 8.250 nan 0.000 0.440 314 A N 1.106 123.941 122.820 0.025 0.000 1.892 314 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 314 A C 2.398 180.002 177.584 0.032 0.000 1.188 314 A CA 2.640 54.704 52.037 0.045 0.000 0.631 314 A CB -1.110 17.934 19.000 0.074 0.000 0.822 314 A HN 0.406 nan 8.150 nan 0.000 0.447 315 T N 0.449 115.009 114.554 0.011 0.000 2.668 315 T HA -0.074 4.276 4.350 -0.000 0.000 0.262 315 T C 1.856 176.605 174.700 0.082 0.000 1.045 315 T CA 1.473 63.617 62.100 0.074 0.000 1.152 315 T CB -0.485 68.484 68.868 0.169 0.000 0.864 315 T HN 0.353 nan 8.240 nan 0.000 0.419 316 L N 0.787 122.051 121.223 0.068 0.000 2.079 316 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 316 L C 2.731 179.636 176.870 0.059 0.000 1.081 316 L CA 1.433 56.312 54.840 0.065 0.000 0.752 316 L CB -0.571 41.522 42.059 0.057 0.000 0.896 316 L HN 0.328 nan 8.230 nan 0.000 0.433 317 Q N -0.679 119.152 119.800 0.051 0.000 2.432 317 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 317 Q C 0.504 176.534 176.000 0.051 0.000 0.945 317 Q CA 0.361 56.193 55.803 0.047 0.000 0.924 317 Q CB 0.302 29.064 28.738 0.041 0.000 1.016 317 Q HN 0.451 nan 8.270 nan 0.000 0.503 318 N N 0.582 119.318 118.700 0.059 0.000 2.416 318 N HA 0.163 4.903 4.740 -0.000 0.000 0.267 318 N C -0.900 174.656 175.510 0.077 0.000 1.294 318 N CA 0.038 53.123 53.050 0.059 0.000 0.891 318 N CB 0.629 39.146 38.487 0.050 0.000 1.238 318 N HN 0.126 nan 8.380 nan 0.000 0.508 319 N N 0.367 119.122 118.700 0.092 0.000 2.402 319 N HA 0.416 5.156 4.740 -0.000 0.000 0.294 319 N C -0.218 175.355 175.510 0.104 0.000 1.203 319 N CA -0.504 52.620 53.050 0.123 0.000 0.838 319 N CB 2.117 40.712 38.487 0.179 0.000 1.306 319 N HN -0.007 nan 8.380 nan 0.000 0.510 320 L N 3.043 124.328 121.223 0.104 0.000 2.462 320 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 320 L C -0.694 176.225 176.870 0.082 0.000 1.166 320 L CA -1.098 53.783 54.840 0.068 0.000 0.880 320 L CB 0.354 42.434 42.059 0.034 0.000 1.142 320 L HN 0.411 nan 8.230 nan 0.000 0.473 321 P HA -0.195 nan 4.420 nan 0.000 0.217 321 P C 0.911 178.251 177.300 0.067 0.000 1.158 321 P CA 1.666 64.801 63.100 0.059 0.000 0.887 321 P CB 0.239 31.962 31.700 0.039 0.000 0.792 322 G N -1.017 107.816 108.800 0.054 0.000 3.690 322 G HA2 0.104 4.064 3.960 -0.000 0.000 0.283 322 G HA3 0.104 4.064 3.960 -0.000 0.000 0.283 322 G C 0.045 174.980 174.900 0.059 0.000 1.057 322 G CA -0.084 45.050 45.100 0.056 0.000 0.821 322 G HN 0.161 nan 8.290 nan 0.000 0.526 323 E N 0.769 121.011 120.200 0.070 0.000 2.383 323 E HA 0.317 4.667 4.350 -0.000 0.000 0.264 323 E C 0.972 177.627 176.600 0.093 0.000 1.050 323 E CA 0.206 56.609 56.400 0.005 0.000 0.896 323 E CB 0.774 30.423 29.700 -0.085 0.000 0.982 323 E HN 0.176 nan 8.360 nan 0.000 0.424 324 K N 2.935 123.327 120.400 -0.013 0.000 2.440 324 K HA 0.253 4.573 4.320 -0.000 0.000 0.207 324 K C 0.800 177.436 176.600 0.061 0.000 1.112 324 K CA -0.243 56.142 56.287 0.163 0.000 1.036 324 K CB 0.916 33.481 32.500 0.108 0.000 0.935 324 K HN 0.242 nan 8.250 nan 0.000 0.564 325 R N -0.451 119.794 120.500 -0.425 0.000 2.977 325 R HA 0.180 4.520 4.340 -0.000 0.000 0.161 325 R C 0.099 175.841 176.300 -0.929 0.000 0.805 325 R CA -0.060 55.794 56.100 -0.410 0.000 1.044 325 R CB -0.269 29.950 30.300 -0.134 0.000 1.433 325 R HN -0.037 nan 8.270 nan 0.000 0.570 326 F N 2.506 121.891 119.950 -0.942 0.000 2.494 326 F HA 0.229 4.756 4.527 -0.000 0.000 0.369 326 F C -0.530 174.649 175.800 -1.035 0.000 1.098 326 F CA 0.163 57.703 58.000 -0.766 0.000 1.154 326 F CB 0.134 38.879 39.000 -0.425 0.000 1.103 326 F HN -0.177 nan 8.300 nan 0.000 0.549 327 F N 4.123 123.698 119.950 -0.625 0.000 2.640 327 F HA 0.515 5.042 4.527 -0.000 0.000 0.324 327 F C -0.560 175.017 175.800 -0.371 0.000 1.077 327 F CA -1.338 56.383 58.000 -0.465 0.000 0.965 327 F CB 1.788 40.460 39.000 -0.547 0.000 1.351 327 F HN 0.111 nan 8.300 nan 0.000 0.487 328 K N 1.429 121.897 120.400 0.112 0.000 2.541 328 K HA 0.719 5.039 4.320 -0.000 0.000 0.250 328 K C -2.301 174.392 176.600 0.154 0.000 0.950 328 K CA -0.416 55.929 56.287 0.097 0.000 0.805 328 K CB 1.901 34.434 32.500 0.056 0.000 1.166 328 K HN 0.502 nan 8.250 nan 0.000 0.430 329 V N 4.151 124.166 119.914 0.167 0.000 2.495 329 V HA 0.406 4.525 4.120 -0.000 0.000 0.298 329 V C -0.478 175.691 176.094 0.125 0.000 1.031 329 V CA -0.930 61.478 62.300 0.179 0.000 0.871 329 V CB 1.758 33.657 31.823 0.126 0.000 0.988 329 V HN 0.520 nan 8.190 nan 0.000 0.432 330 V N 3.616 123.613 119.914 0.138 0.000 2.435 330 V HA 0.694 4.814 4.120 -0.000 0.000 0.290 330 V C 0.057 176.161 176.094 0.016 0.000 1.030 330 V CA -0.046 62.250 62.300 -0.008 0.000 0.881 330 V CB 1.836 33.607 31.823 -0.088 0.000 0.983 330 V HN 0.900 nan 8.190 nan 0.000 0.445 331 S N 3.920 119.560 115.700 -0.099 0.000 2.548 331 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 331 S C -1.555 172.951 174.600 -0.156 0.000 1.129 331 S CA -0.590 57.596 58.200 -0.024 0.000 0.931 331 S CB 0.872 64.119 63.200 0.079 0.000 1.068 331 S HN 0.527 nan 8.310 nan 0.000 0.480 332 W N 3.391 124.583 121.300 -0.179 0.000 2.415 332 W HA 0.707 5.367 4.660 -0.000 0.000 0.355 332 W C -0.583 175.902 176.519 -0.057 0.000 1.161 332 W CA -0.296 56.842 57.345 -0.346 0.000 1.315 332 W CB 0.743 29.416 29.460 -1.311 0.000 1.261 332 W HN 0.668 nan 8.180 nan 0.000 0.636 333 Y N -1.028 119.269 120.300 -0.004 0.000 2.474 333 Y HA 0.237 4.787 4.550 -0.000 0.000 0.326 333 Y C -1.144 174.799 175.900 0.071 0.000 1.160 333 Y CA -2.119 56.004 58.100 0.039 0.000 1.056 333 Y CB 0.492 38.968 38.460 0.028 0.000 1.330 333 Y HN 0.369 nan 8.280 nan 0.000 0.447 334 D N 4.434 124.929 120.400 0.158 0.000 2.470 334 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 334 D C 0.740 177.135 176.300 0.159 0.000 1.196 334 D CA 0.274 54.354 54.000 0.133 0.000 0.979 334 D CB 0.279 41.245 40.800 0.277 0.000 1.059 334 D HN 0.795 nan 8.370 nan 0.000 0.515 335 N N 3.471 122.135 118.700 -0.059 0.000 2.133 335 N HA -0.270 4.470 4.740 -0.000 0.000 0.193 335 N C 0.891 176.531 175.510 0.217 0.000 1.012 335 N CA 1.449 54.541 53.050 0.069 0.000 0.871 335 N CB -0.062 38.349 38.487 -0.127 0.000 1.011 335 N HN 0.581 nan 8.380 nan 0.000 0.435 336 E N -0.094 120.252 120.200 0.244 0.000 2.035 336 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 336 E C 1.843 178.620 176.600 0.294 0.000 0.966 336 E CA 0.036 56.611 56.400 0.290 0.000 0.823 336 E CB -0.445 29.480 29.700 0.376 0.000 0.791 336 E HN 0.319 nan 8.360 nan 0.000 0.459 337 W N 1.922 123.253 121.300 0.053 0.000 2.301 337 W HA -0.320 4.340 4.660 -0.000 0.000 0.325 337 W C 2.346 178.955 176.519 0.150 0.000 1.250 337 W CA 2.107 59.446 57.345 -0.010 0.000 1.261 337 W CB -0.195 29.223 29.460 -0.071 0.000 1.157 337 W HN 0.127 nan 8.180 nan 0.000 0.473 338 A N -0.319 122.672 122.820 0.284 0.000 1.841 338 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 338 A C 1.774 179.447 177.584 0.147 0.000 1.199 338 A CA 1.957 54.096 52.037 0.171 0.000 0.621 338 A CB -1.968 17.175 19.000 0.239 0.000 0.835 338 A HN 0.499 nan 8.150 nan 0.000 0.445 339 Y N 1.641 121.995 120.300 0.090 0.000 2.102 339 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 339 Y C 2.813 178.703 175.900 -0.016 0.000 1.178 339 Y CA 1.770 59.899 58.100 0.048 0.000 1.146 339 Y CB -0.629 37.879 38.460 0.080 0.000 0.968 339 Y HN 0.319 nan 8.280 nan 0.000 0.504 340 S N -0.723 114.956 115.700 -0.034 0.000 2.365 340 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 340 S C 1.633 176.026 174.600 -0.345 0.000 1.039 340 S CA 1.779 59.841 58.200 -0.230 0.000 1.033 340 S CB -0.643 62.401 63.200 -0.261 0.000 0.887 340 S HN 0.649 nan 8.310 nan 0.000 0.447 341 H N 1.086 119.925 119.070 -0.385 0.000 2.387 341 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 341 H C 2.420 177.585 175.328 -0.273 0.000 1.090 341 H CA 1.238 57.080 56.048 -0.343 0.000 1.332 341 H CB 0.020 29.591 29.762 -0.319 0.000 1.386 341 H HN 0.073 nan 8.280 nan 0.000 0.516 342 R N 0.194 120.607 120.500 -0.145 0.000 2.083 342 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 342 R C 2.393 178.525 176.300 -0.280 0.000 1.137 342 R CA 0.972 56.955 56.100 -0.194 0.000 0.951 342 R CB -1.047 29.136 30.300 -0.194 0.000 0.851 342 R HN 0.249 nan 8.270 nan 0.000 0.434 343 V N 0.905 120.573 119.914 -0.410 0.000 2.282 343 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 343 V C 2.603 178.539 176.094 -0.264 0.000 1.057 343 V CA 1.850 63.926 62.300 -0.372 0.000 1.032 343 V CB -0.541 31.038 31.823 -0.407 0.000 0.645 343 V HN 0.047 nan 8.190 nan 0.000 0.447 344 V N 0.040 119.794 119.914 -0.266 0.000 2.343 344 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 344 V C 2.276 178.254 176.094 -0.193 0.000 1.051 344 V CA 2.134 64.293 62.300 -0.235 0.000 1.036 344 V CB -0.745 30.908 31.823 -0.283 0.000 0.654 344 V HN 0.570 nan 8.190 nan 0.000 0.451 345 D N 0.000 120.298 120.400 -0.171 0.000 2.097 345 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 345 D C 2.041 178.270 176.300 -0.118 0.000 0.989 345 D CA 1.299 55.225 54.000 -0.123 0.000 0.827 345 D CB -0.370 40.366 40.800 -0.107 0.000 0.966 345 D HN 0.337 nan 8.370 nan 0.000 0.456 346 L N 1.035 122.162 121.223 -0.161 0.000 1.990 346 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 346 L C 2.353 179.127 176.870 -0.159 0.000 1.072 346 L CA 1.493 56.234 54.840 -0.165 0.000 0.755 346 L CB -0.767 41.173 42.059 -0.198 0.000 0.889 346 L HN -0.112 nan 8.230 nan 0.000 0.432 347 V N 0.161 119.958 119.914 -0.194 0.000 2.332 347 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 347 V C 2.757 178.665 176.094 -0.310 0.000 1.055 347 V CA 2.304 64.449 62.300 -0.257 0.000 1.038 347 V CB -0.675 31.004 31.823 -0.241 0.000 0.651 347 V HN 0.506 nan 8.190 nan 0.000 0.450 348 R N -1.465 118.907 120.500 -0.213 0.000 2.096 348 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 348 R C 2.283 178.509 176.300 -0.123 0.000 1.127 348 R CA 1.923 57.914 56.100 -0.183 0.000 0.968 348 R CB -0.525 29.703 30.300 -0.120 0.000 0.861 348 R HN 0.620 nan 8.270 nan 0.000 0.440 349 Y N 1.464 121.646 120.300 -0.196 0.000 2.109 349 Y HA -0.186 4.364 4.550 -0.000 0.000 0.285 349 Y C 2.318 178.132 175.900 -0.143 0.000 1.131 349 Y CA 1.669 59.683 58.100 -0.144 0.000 1.121 349 Y CB -0.207 38.168 38.460 -0.141 0.000 0.987 349 Y HN -0.128 nan 8.280 nan 0.000 0.495 350 M N -0.099 119.410 119.600 -0.152 0.000 2.082 350 M HA -0.294 4.186 4.480 -0.000 0.000 0.258 350 M C 2.462 178.716 176.300 -0.076 0.000 1.069 350 M CA 1.965 57.123 55.300 -0.236 0.000 1.102 350 M CB -0.703 31.664 32.600 -0.388 0.000 1.336 350 M HN 0.444 nan 8.290 nan 0.000 0.404 351 A N 0.438 123.084 122.820 -0.290 0.000 1.892 351 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 351 A C 2.395 179.909 177.584 -0.116 0.000 1.188 351 A CA 2.282 54.139 52.037 -0.300 0.000 0.631 351 A CB -1.152 17.520 19.000 -0.548 0.000 0.822 351 A HN 0.530 nan 8.150 nan 0.000 0.447 352 A N -0.483 122.238 122.820 -0.165 0.000 1.865 352 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 352 A C 2.168 179.674 177.584 -0.130 0.000 1.191 352 A CA 2.248 54.199 52.037 -0.143 0.000 0.623 352 A CB -0.514 18.380 19.000 -0.178 0.000 0.826 352 A HN 0.554 nan 8.150 nan 0.000 0.444 353 K N -0.707 119.578 120.400 -0.193 0.000 2.057 353 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 353 K C 1.455 178.054 176.600 -0.001 0.000 1.050 353 K CA 1.505 57.716 56.287 -0.127 0.000 0.935 353 K CB -0.152 32.249 32.500 -0.165 0.000 0.715 353 K HN 0.405 nan 8.250 nan 0.000 0.439 354 D N 0.236 120.693 120.400 0.095 0.000 2.178 354 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 354 D C 1.693 178.034 176.300 0.069 0.000 0.980 354 D CA 1.294 55.369 54.000 0.125 0.000 0.842 354 D CB -0.019 40.935 40.800 0.256 0.000 0.948 354 D HN 0.359 nan 8.370 nan 0.000 0.472 355 A N 1.152 124.001 122.820 0.048 0.000 1.872 355 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 355 A C 2.354 179.940 177.584 0.004 0.000 1.187 355 A CA 1.888 53.941 52.037 0.027 0.000 0.614 355 A CB -0.671 18.336 19.000 0.013 0.000 0.826 355 A HN 0.216 nan 8.150 nan 0.000 0.442 356 A N 0.592 123.403 122.820 -0.015 0.000 1.883 356 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 356 A C 2.411 179.984 177.584 -0.018 0.000 1.186 356 A CA 2.485 54.509 52.037 -0.022 0.000 0.624 356 A CB -1.147 17.830 19.000 -0.038 0.000 0.822 356 A HN 1.114 nan 8.150 nan 0.000 0.444 357 S N -0.892 114.796 115.700 -0.020 0.000 2.595 357 S HA 0.215 4.685 4.470 -0.000 0.000 0.235 357 S C 0.714 175.306 174.600 -0.013 0.000 0.974 357 S CA 0.681 58.867 58.200 -0.024 0.000 0.942 357 S CB -0.877 62.299 63.200 -0.040 0.000 0.766 357 S HN 0.910 nan 8.310 nan 0.000 0.536 358 S N 0.000 115.698 115.700 -0.004 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.201 58.200 0.002 0.000 1.107 358 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517